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 3ky2_1_A DATA FIRST_RESID 456 DATA SEQUENCE HMAGVSEYEL PEDPRWELPR DRLVLGKPLG EGXXGQVVLA EAIGLDKDKP DATA SEQUENCE NRVTKVAVKM LKSDATEKDL SDLISEMEMM KMIGKHKNII NLLGACTQDG DATA SEQUENCE PLYVIVEYAS KGNLREYLQA RRPPGLEYSY NPSHNPEEQL SSKDLVSCAY DATA SEQUENCE QVARGMEYLA SKKCIHRDLA ARNVLVTEDN VMKIADFGLA RDIHHIDYYK DATA SEQUENCE KTTNGRLPVK WMAPEALFDR IYTHQSDVWS FGVLLWEIFT LGGSPYPGVP DATA SEQUENCE VEELFKLLKE GHRMDKPSNC TNELYMMMRD CWHAVPSQRP TFKQLVEDLD DATA SEQUENCE RIVALTSNQ 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 456 H HA 0.000 nan 4.556 nan 0.000 0.296 456 H C 0.000 175.361 175.328 0.055 0.000 0.993 456 H CA 0.000 56.068 56.048 0.033 0.000 1.023 456 H CB 0.000 29.780 29.762 0.030 0.000 1.292 457 M N 1.128 120.805 119.600 0.128 0.000 2.705 457 M HA 0.812 5.291 4.480 -0.001 0.000 0.311 457 M C -0.347 176.186 176.300 0.388 0.000 1.214 457 M CA -0.783 54.657 55.300 0.232 0.000 0.920 457 M CB 2.162 34.810 32.600 0.080 0.000 1.687 457 M HN 0.445 nan 8.290 nan 0.000 0.481 458 A N 0.868 123.897 122.820 0.348 0.000 2.280 458 A HA 0.704 5.024 4.320 -0.001 0.000 0.268 458 A C 0.575 178.232 177.584 0.121 0.000 1.111 458 A CA -0.151 51.950 52.037 0.107 0.000 0.814 458 A CB -0.458 18.419 19.000 -0.205 0.000 1.093 458 A HN 1.082 nan 8.150 nan 0.000 0.498 459 G N -1.553 107.238 108.800 -0.016 0.000 2.559 459 G HA2 0.335 4.294 3.960 -0.001 0.000 0.235 459 G HA3 0.335 4.294 3.960 -0.001 0.000 0.235 459 G C 0.820 175.743 174.900 0.038 0.000 1.266 459 G CA 0.135 45.244 45.100 0.015 0.000 0.847 459 G HN 0.798 nan 8.290 nan 0.000 0.583 460 V N 1.645 121.619 119.914 0.100 0.000 2.594 460 V HA -0.208 3.912 4.120 -0.001 0.000 0.253 460 V C 2.976 179.118 176.094 0.082 0.000 1.069 460 V CA 2.348 64.735 62.300 0.146 0.000 1.082 460 V CB -0.524 31.340 31.823 0.068 0.000 0.680 460 V HN 0.898 nan 8.190 nan 0.000 0.469 461 S N -0.326 115.375 115.700 0.002 0.000 2.461 461 S HA -0.096 4.374 4.470 -0.001 0.000 0.228 461 S C 1.665 176.217 174.600 -0.080 0.000 1.005 461 S CA 0.639 58.823 58.200 -0.026 0.000 0.942 461 S CB -0.263 62.917 63.200 -0.033 0.000 0.776 461 S HN 0.630 nan 8.310 nan 0.000 0.514 462 E N 0.492 120.577 120.200 -0.193 0.000 2.268 462 E HA 0.042 4.392 4.350 -0.001 0.000 0.195 462 E C -0.417 175.934 176.600 -0.416 0.000 0.995 462 E CA 0.627 56.811 56.400 -0.360 0.000 0.836 462 E CB -0.132 29.221 29.700 -0.579 0.000 0.763 462 E HN 0.672 nan 8.360 nan 0.000 0.491 463 Y N 0.364 120.661 120.300 -0.005 0.000 2.496 463 Y HA 0.305 4.856 4.550 0.001 0.000 0.331 463 Y C 0.542 176.436 175.900 -0.010 0.000 1.140 463 Y CA -1.187 56.908 58.100 -0.007 0.000 1.166 463 Y CB 0.964 39.418 38.460 -0.009 0.000 1.249 463 Y HN -0.232 nan 8.280 nan 0.000 0.479 464 E N 2.070 122.373 120.200 0.172 0.000 2.167 464 E HA 0.321 4.670 4.350 -0.001 0.000 0.247 464 E C -1.524 175.116 176.600 0.066 0.000 0.961 464 E CA -0.603 55.849 56.400 0.086 0.000 0.797 464 E CB 0.117 29.853 29.700 0.059 0.000 1.182 464 E HN 0.465 nan 8.360 nan 0.000 0.437 465 L N 5.239 126.496 121.223 0.057 0.000 2.453 465 L HA 0.190 4.529 4.340 -0.001 0.000 0.272 465 L C -2.023 174.860 176.870 0.021 0.000 1.182 465 L CA -1.480 53.377 54.840 0.028 0.000 0.858 465 L CB 0.020 42.090 42.059 0.019 0.000 1.120 465 L HN 0.472 nan 8.230 nan 0.000 0.474 466 P HA 0.046 nan 4.420 nan 0.000 0.264 466 P C -0.612 176.707 177.300 0.032 0.000 1.236 466 P CA -0.081 63.030 63.100 0.019 0.000 0.811 466 P CB 0.177 31.881 31.700 0.007 0.000 0.840 467 E N 3.244 123.467 120.200 0.038 0.000 2.152 467 E HA 0.114 4.464 4.350 -0.001 0.000 0.285 467 E C -0.777 175.865 176.600 0.069 0.000 1.043 467 E CA -0.479 55.950 56.400 0.049 0.000 0.839 467 E CB 0.439 30.161 29.700 0.036 0.000 1.069 467 E HN 0.220 nan 8.360 nan 0.000 0.399 468 D N 5.662 126.125 120.400 0.105 0.000 2.440 468 D HA 0.210 4.849 4.640 -0.001 0.000 0.239 468 D C -1.950 174.424 176.300 0.122 0.000 1.084 468 D CA -2.404 51.684 54.000 0.147 0.000 0.843 468 D CB 1.930 42.895 40.800 0.274 0.000 1.097 468 D HN 0.289 nan 8.370 nan 0.000 0.531 469 P HA -0.130 nan 4.420 nan 0.000 0.217 469 P C 1.237 178.515 177.300 -0.037 0.000 1.148 469 P CA 0.853 63.962 63.100 0.015 0.000 0.828 469 P CB 0.426 32.126 31.700 -0.000 0.000 0.783 470 R N -2.009 118.435 120.500 -0.094 0.000 2.115 470 R HA -0.041 4.299 4.340 -0.001 0.000 0.226 470 R C 1.762 177.781 176.300 -0.467 0.000 1.100 470 R CA 1.239 57.136 56.100 -0.338 0.000 0.980 470 R CB -1.093 28.892 30.300 -0.524 0.000 0.875 470 R HN 0.430 nan 8.270 nan 0.000 0.445 471 W N 0.616 121.925 121.300 0.015 0.000 2.993 471 W HA 0.203 4.864 4.660 0.001 0.000 0.290 471 W C 0.490 177.020 176.519 0.019 0.000 1.203 471 W CA -0.768 56.588 57.345 0.018 0.000 1.582 471 W CB 0.104 29.576 29.460 0.020 0.000 1.033 471 W HN -0.112 nan 8.180 nan 0.000 0.594 472 E N 1.956 122.268 120.200 0.187 0.000 2.452 472 E HA 0.213 4.563 4.350 -0.001 0.000 0.261 472 E C -0.985 175.667 176.600 0.088 0.000 0.987 472 E CA 0.337 56.811 56.400 0.123 0.000 0.926 472 E CB 0.379 30.126 29.700 0.079 0.000 0.934 472 E HN 0.008 nan 8.360 nan 0.000 0.452 473 L N 6.011 127.287 121.223 0.087 0.000 2.436 473 L HA 0.548 4.887 4.340 -0.001 0.000 0.268 473 L C -2.608 174.298 176.870 0.060 0.000 0.974 473 L CA -2.057 52.825 54.840 0.071 0.000 0.826 473 L CB 2.180 44.293 42.059 0.090 0.000 1.291 473 L HN 0.477 nan 8.230 nan 0.000 0.406 474 P HA 0.199 nan 4.420 nan 0.000 0.265 474 P C 0.032 177.362 177.300 0.049 0.000 1.193 474 P CA -0.013 63.108 63.100 0.035 0.000 0.765 474 P CB 0.613 32.328 31.700 0.025 0.000 0.823 475 R N 2.745 123.271 120.500 0.043 0.000 2.120 475 R HA -0.179 4.161 4.340 -0.001 0.000 0.234 475 R C 1.155 177.496 176.300 0.069 0.000 1.123 475 R CA 2.014 58.155 56.100 0.069 0.000 0.975 475 R CB -0.357 29.960 30.300 0.029 0.000 0.866 475 R HN 0.586 nan 8.270 nan 0.000 0.446 476 D N -0.697 119.729 120.400 0.043 0.000 2.350 476 D HA -0.140 4.499 4.640 -0.001 0.000 0.216 476 D C 1.057 177.377 176.300 0.033 0.000 0.968 476 D CA 0.629 54.650 54.000 0.035 0.000 0.894 476 D CB -0.019 40.795 40.800 0.023 0.000 0.909 476 D HN 0.026 nan 8.370 nan 0.000 0.520 477 R N -0.513 120.010 120.500 0.038 0.000 2.310 477 R HA 0.255 4.594 4.340 -0.001 0.000 0.202 477 R C -0.217 176.104 176.300 0.034 0.000 0.933 477 R CA -0.226 55.894 56.100 0.032 0.000 1.054 477 R CB -0.241 30.079 30.300 0.033 0.000 0.985 477 R HN 0.263 nan 8.270 nan 0.000 0.489 478 L N 0.565 121.816 121.223 0.046 0.000 2.333 478 L HA 0.325 4.665 4.340 -0.001 0.000 0.280 478 L C -0.732 176.150 176.870 0.019 0.000 1.004 478 L CA -0.729 54.133 54.840 0.036 0.000 0.820 478 L CB 2.208 44.308 42.059 0.068 0.000 1.247 478 L HN -0.280 nan 8.230 nan 0.000 0.416 479 V N 6.271 126.180 119.914 -0.007 0.000 2.277 479 V HA 0.314 4.433 4.120 -0.001 0.000 0.269 479 V C 0.460 176.530 176.094 -0.040 0.000 1.036 479 V CA -0.769 61.522 62.300 -0.015 0.000 0.821 479 V CB 0.727 32.540 31.823 -0.017 0.000 1.052 479 V HN 0.582 nan 8.190 nan 0.000 0.462 480 L N 3.865 125.065 121.223 -0.037 0.000 2.516 480 L HA 0.326 4.666 4.340 -0.001 0.000 0.288 480 L C 1.182 178.013 176.870 -0.065 0.000 1.246 480 L CA 0.915 55.715 54.840 -0.065 0.000 0.844 480 L CB -0.016 42.015 42.059 -0.046 0.000 1.106 480 L HN 0.741 nan 8.230 nan 0.000 0.509 481 G N 1.397 110.145 108.800 -0.086 0.000 3.195 481 G HA2 0.414 4.373 3.960 -0.001 0.000 0.217 481 G HA3 0.414 4.373 3.960 -0.001 0.000 0.217 481 G C -1.240 173.619 174.900 -0.069 0.000 1.166 481 G CA -0.719 44.334 45.100 -0.079 0.000 0.812 481 G HN 0.631 nan 8.290 nan 0.000 0.617 482 K N 0.370 120.730 120.400 -0.065 0.000 2.237 482 K HA 0.480 4.800 4.320 -0.001 0.000 0.270 482 K C -2.703 173.868 176.600 -0.047 0.000 1.015 482 K CA -1.036 55.225 56.287 -0.043 0.000 0.949 482 K CB 1.191 33.676 32.500 -0.025 0.000 0.976 482 K HN 0.026 nan 8.250 nan 0.000 0.472 483 P HA -0.000 nan 4.420 nan 0.000 0.268 483 P C -0.273 177.022 177.300 -0.008 0.000 1.205 483 P CA -0.112 62.973 63.100 -0.026 0.000 0.771 483 P CB 0.597 32.289 31.700 -0.014 0.000 0.858 484 L N 1.069 122.289 121.223 -0.005 0.000 2.467 484 L HA 0.394 4.733 4.340 -0.001 0.000 0.213 484 L C 1.162 178.047 176.870 0.026 0.000 1.053 484 L CA 0.486 55.344 54.840 0.031 0.000 0.847 484 L CB -0.062 42.032 42.059 0.060 0.000 1.075 484 L HN 0.491 nan 8.230 nan 0.000 0.479 485 G N -0.366 108.438 108.800 0.007 0.000 2.718 485 G HA2 0.535 4.494 3.960 -0.001 0.000 0.295 485 G HA3 0.535 4.494 3.960 -0.001 0.000 0.295 485 G C -1.923 172.973 174.900 -0.006 0.000 1.421 485 G CA -0.134 44.968 45.100 0.003 0.000 0.902 485 G HN -0.148 nan 8.290 nan 0.000 0.501 486 E N -0.539 119.658 120.200 -0.004 0.000 2.246 486 E HA 0.662 5.011 4.350 -0.001 0.000 0.266 486 E C 0.136 176.731 176.600 -0.008 0.000 0.880 486 E CA -0.321 56.076 56.400 -0.006 0.000 0.762 486 E CB 1.814 31.515 29.700 0.001 0.000 1.180 486 E HN 0.833 nan 8.360 nan 0.000 0.416 491 Q N 0.454 120.237 119.800 -0.028 0.000 2.309 491 Q HA 0.659 4.998 4.340 -0.001 0.000 0.273 491 Q C -1.620 174.354 176.000 -0.044 0.000 1.040 491 Q CA -0.730 55.056 55.803 -0.028 0.000 0.834 491 Q CB 2.949 31.676 28.738 -0.017 0.000 1.345 491 Q HN 0.549 nan 8.270 nan 0.000 0.414 492 V N 3.415 123.303 119.914 -0.043 0.000 2.604 492 V HA 0.729 4.848 4.120 -0.001 0.000 0.305 492 V C -0.339 175.719 176.094 -0.061 0.000 1.043 492 V CA -0.656 61.611 62.300 -0.055 0.000 0.888 492 V CB 1.657 33.461 31.823 -0.031 0.000 0.995 492 V HN 0.627 nan 8.190 nan 0.000 0.429 493 V N 2.591 122.447 119.914 -0.097 0.000 3.007 493 V HA 0.767 4.886 4.120 -0.001 0.000 0.311 493 V C -0.884 175.125 176.094 -0.141 0.000 1.120 493 V CA -1.044 61.192 62.300 -0.106 0.000 0.980 493 V CB 1.946 33.693 31.823 -0.126 0.000 1.033 493 V HN 0.717 nan 8.190 nan 0.000 0.429 494 L N 3.065 124.190 121.223 -0.163 0.000 2.417 494 L HA 0.909 5.248 4.340 -0.001 0.000 0.268 494 L C 0.242 176.976 176.870 -0.228 0.000 1.158 494 L CA 1.041 55.714 54.840 -0.280 0.000 0.819 494 L CB 0.777 42.632 42.059 -0.340 0.000 1.112 494 L HN 1.466 nan 8.230 nan 0.000 0.458 495 A N 3.660 126.334 122.820 -0.244 0.000 2.610 495 A HA 0.686 5.005 4.320 -0.001 0.000 0.291 495 A C -1.381 176.121 177.584 -0.135 0.000 1.086 495 A CA -0.704 51.236 52.037 -0.161 0.000 0.677 495 A CB 1.038 19.956 19.000 -0.138 0.000 1.278 495 A HN 0.682 nan 8.150 nan 0.000 0.414 496 E N 0.508 120.658 120.200 -0.084 0.000 2.155 496 E HA 0.544 4.894 4.350 -0.001 0.000 0.264 496 E C -0.428 176.157 176.600 -0.025 0.000 0.886 496 E CA -0.594 55.774 56.400 -0.053 0.000 0.752 496 E CB 1.978 31.652 29.700 -0.042 0.000 1.133 496 E HN 0.852 nan 8.360 nan 0.000 0.414 497 A N 4.458 127.271 122.820 -0.011 0.000 2.301 497 A HA 0.462 4.782 4.320 -0.001 0.000 0.298 497 A C -0.140 177.450 177.584 0.011 0.000 1.185 497 A CA -0.502 51.540 52.037 0.008 0.000 0.830 497 A CB 0.214 19.227 19.000 0.022 0.000 1.112 497 A HN 0.646 nan 8.150 nan 0.000 0.508 498 I N 2.202 122.780 120.570 0.013 0.000 2.315 498 I HA 0.436 4.605 4.170 -0.001 0.000 0.291 498 I C 1.219 177.344 176.117 0.013 0.000 1.006 498 I CA 0.235 61.542 61.300 0.011 0.000 1.265 498 I CB 1.066 39.072 38.000 0.010 0.000 1.387 498 I HN 0.990 nan 8.210 nan 0.000 0.475 499 G N 5.407 114.214 108.800 0.011 0.000 2.298 499 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.287 499 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.287 499 G C 0.627 175.534 174.900 0.011 0.000 1.075 499 G CA -0.092 45.013 45.100 0.008 0.000 0.960 499 G HN 0.689 nan 8.290 nan 0.000 0.502 500 L N -0.771 120.462 121.223 0.017 0.000 2.083 500 L HA 0.037 4.376 4.340 -0.001 0.000 0.209 500 L C 1.489 178.364 176.870 0.009 0.000 1.083 500 L CA 1.644 56.499 54.840 0.026 0.000 0.752 500 L CB 0.062 42.144 42.059 0.039 0.000 0.899 500 L HN 0.465 nan 8.230 nan 0.000 0.433 501 D N -0.607 119.794 120.400 0.002 0.000 2.373 501 D HA 0.085 4.724 4.640 -0.001 0.000 0.227 501 D C 0.877 177.167 176.300 -0.016 0.000 1.091 501 D CA -0.163 53.830 54.000 -0.012 0.000 0.840 501 D CB 1.094 41.889 40.800 -0.008 0.000 1.060 501 D HN -0.071 nan 8.370 nan 0.000 0.502 502 K N 2.367 122.751 120.400 -0.027 0.000 2.160 502 K HA -0.205 4.114 4.320 -0.001 0.000 0.206 502 K C 0.998 177.586 176.600 -0.020 0.000 1.047 502 K CA 1.303 57.575 56.287 -0.024 0.000 0.930 502 K CB 0.082 32.562 32.500 -0.035 0.000 0.720 502 K HN 0.446 nan 8.250 nan 0.000 0.450 503 D N 0.684 121.071 120.400 -0.022 0.000 2.263 503 D HA -0.087 4.552 4.640 -0.001 0.000 0.208 503 D C -0.205 176.089 176.300 -0.011 0.000 0.971 503 D CA 1.078 55.068 54.000 -0.017 0.000 0.867 503 D CB 0.301 41.090 40.800 -0.018 0.000 0.929 503 D HN 0.015 nan 8.370 nan 0.000 0.492 504 K N -0.276 120.118 120.400 -0.009 0.000 2.814 504 K HA 0.165 4.485 4.320 -0.001 0.000 0.205 504 K C -2.231 174.368 176.600 -0.003 0.000 1.093 504 K CA -1.085 55.200 56.287 -0.005 0.000 1.035 504 K CB 2.236 34.734 32.500 -0.003 0.000 1.220 504 K HN -0.011 nan 8.250 nan 0.000 0.576 505 P HA -0.070 nan 4.420 nan 0.000 0.237 505 P C -0.064 177.237 177.300 0.002 0.000 1.178 505 P CA 0.683 63.783 63.100 -0.001 0.000 0.766 505 P CB 0.396 32.094 31.700 -0.002 0.000 0.876 506 N N -0.405 118.296 118.700 0.001 0.000 2.280 506 N HA 0.024 4.763 4.740 -0.001 0.000 0.192 506 N C 1.098 176.610 175.510 0.003 0.000 1.109 506 N CA 0.166 53.217 53.050 0.002 0.000 0.855 506 N CB -0.014 38.473 38.487 0.001 0.000 0.974 506 N HN 0.188 nan 8.380 nan 0.000 0.482 507 R N 0.851 121.354 120.500 0.004 0.000 2.404 507 R HA 0.587 4.926 4.340 -0.001 0.000 0.291 507 R C -0.133 176.172 176.300 0.008 0.000 1.025 507 R CA -0.433 55.671 56.100 0.006 0.000 0.991 507 R CB 0.304 nan 30.300 nan 0.000 1.053 507 R HN -0.056 nan 8.270 nan 0.000 0.479 508 V N 1.597 121.516 119.914 0.008 0.000 2.612 508 V HA 0.712 4.832 4.120 -0.001 0.000 0.301 508 V C 0.118 176.219 176.094 0.012 0.000 1.046 508 V CA -0.519 61.786 62.300 0.007 0.000 0.946 508 V CB 2.205 34.030 31.823 0.003 0.000 1.003 508 V HN 0.984 nan 8.190 nan 0.000 0.459 509 T N 3.369 117.930 114.554 0.012 0.000 2.928 509 T HA 0.387 4.736 4.350 -0.001 0.000 0.296 509 T C -0.542 174.165 174.700 0.011 0.000 1.000 509 T CA -0.825 61.288 62.100 0.022 0.000 0.989 509 T CB 1.443 70.330 68.868 0.032 0.000 1.005 509 T HN 0.522 nan 8.240 nan 0.000 0.442 510 K N 2.420 122.833 120.400 0.021 0.000 2.379 510 K HA 0.491 4.810 4.320 -0.001 0.000 0.284 510 K C 0.124 176.726 176.600 0.003 0.000 1.044 510 K CA -0.201 56.067 56.287 -0.032 0.000 0.974 510 K CB 0.328 32.831 32.500 0.004 0.000 0.962 510 K HN 0.514 nan 8.250 nan 0.000 0.474 511 V N -0.824 119.035 119.914 -0.091 0.000 3.182 511 V HA 0.893 5.012 4.120 -0.001 0.000 0.308 511 V C -1.102 174.940 176.094 -0.087 0.000 1.240 511 V CA -1.361 60.933 62.300 -0.010 0.000 1.063 511 V CB 1.948 33.777 31.823 0.011 0.000 1.076 511 V HN 0.652 nan 8.190 nan 0.000 0.446 512 A N 0.939 123.765 122.820 0.010 0.000 2.304 512 A HA 0.855 5.174 4.320 -0.001 0.000 0.323 512 A C -0.652 176.898 177.584 -0.056 0.000 1.195 512 A CA -0.663 51.365 52.037 -0.015 0.000 0.826 512 A CB 1.396 20.446 19.000 0.084 0.000 1.184 512 A HN 1.453 nan 8.150 nan 0.000 0.496 513 V N 3.602 123.445 119.914 -0.117 0.000 2.334 513 V HA 0.278 4.397 4.120 -0.001 0.000 0.281 513 V C -0.050 175.943 176.094 -0.170 0.000 1.016 513 V CA -0.620 61.574 62.300 -0.177 0.000 0.832 513 V CB 1.135 32.757 31.823 -0.335 0.000 0.999 513 V HN 0.867 nan 8.190 nan 0.000 0.439 514 K N 6.899 127.235 120.400 -0.106 0.000 2.227 514 K HA 0.786 5.105 4.320 -0.001 0.000 0.280 514 K C -0.419 176.167 176.600 -0.023 0.000 1.041 514 K CA -0.246 55.999 56.287 -0.070 0.000 0.905 514 K CB 1.371 33.836 32.500 -0.057 0.000 1.068 514 K HN 0.824 nan 8.250 nan 0.000 0.470 515 M N 1.006 120.601 119.600 -0.009 0.000 2.520 515 M HA 0.420 4.899 4.480 -0.001 0.000 0.283 515 M C -1.216 175.106 176.300 0.038 0.000 1.237 515 M CA -1.083 54.267 55.300 0.083 0.000 0.885 515 M CB 1.127 33.820 32.600 0.155 0.000 1.727 515 M HN 0.269 nan 8.290 nan 0.000 0.468 516 L N 1.488 122.737 121.223 0.044 0.000 2.476 516 L HA 0.437 4.776 4.340 -0.001 0.000 0.255 516 L C 0.388 177.268 176.870 0.017 0.000 1.218 516 L CA -0.521 54.321 54.840 0.004 0.000 0.819 516 L CB 0.355 42.403 42.059 -0.019 0.000 1.119 516 L HN 0.721 nan 8.230 nan 0.000 0.485 517 K N -0.369 120.028 120.400 -0.004 0.000 2.098 517 K HA 0.142 4.462 4.320 -0.001 0.000 0.244 517 K C 1.175 177.794 176.600 0.032 0.000 1.014 517 K CA -0.043 56.251 56.287 0.012 0.000 0.917 517 K CB 1.140 33.640 32.500 -0.000 0.000 1.072 517 K HN 0.690 nan 8.250 nan 0.000 0.477 518 S N 0.226 115.963 115.700 0.062 0.000 2.440 518 S HA -0.153 4.316 4.470 -0.001 0.000 0.238 518 S C 0.516 175.244 174.600 0.213 0.000 1.010 518 S CA 1.243 59.514 58.200 0.117 0.000 0.972 518 S CB -0.372 62.883 63.200 0.093 0.000 0.774 518 S HN 0.726 nan 8.310 nan 0.000 0.501 519 D N 1.332 121.792 120.400 0.100 0.000 2.483 519 D HA 0.615 5.254 4.640 -0.001 0.000 0.281 519 D C -0.540 175.654 176.300 -0.176 0.000 1.174 519 D CA -0.488 53.544 54.000 0.053 0.000 0.938 519 D CB 0.829 41.688 40.800 0.099 0.000 1.002 519 D HN 0.326 nan 8.370 nan 0.000 0.501 520 A N 1.621 124.175 122.820 -0.444 0.000 2.355 520 A HA 0.720 5.040 4.320 -0.001 0.000 0.324 520 A C 0.434 177.783 177.584 -0.393 0.000 1.117 520 A CA -0.621 51.226 52.037 -0.317 0.000 0.785 520 A CB 1.488 20.369 19.000 -0.199 0.000 1.254 520 A HN 0.448 nan 8.150 nan 0.000 0.453 521 T N -1.675 112.755 114.554 -0.206 0.000 2.912 521 T HA 0.363 4.712 4.350 -0.001 0.000 0.280 521 T C 0.802 175.427 174.700 -0.124 0.000 0.989 521 T CA 0.069 62.088 62.100 -0.134 0.000 0.995 521 T CB 1.233 70.057 68.868 -0.074 0.000 1.077 521 T HN 0.707 nan 8.240 nan 0.000 0.531 522 E N 0.025 120.177 120.200 -0.079 0.000 2.204 522 E HA -0.157 4.193 4.350 -0.001 0.000 0.195 522 E C 1.949 178.445 176.600 -0.172 0.000 0.990 522 E CA 0.843 57.156 56.400 -0.145 0.000 0.821 522 E CB -0.010 29.666 29.700 -0.040 0.000 0.750 522 E HN 0.697 nan 8.360 nan 0.000 0.477 523 K N 0.349 120.686 120.400 -0.105 0.000 2.155 523 K HA -0.140 4.180 4.320 -0.001 0.000 0.203 523 K C 1.297 177.830 176.600 -0.112 0.000 1.052 523 K CA 1.412 57.642 56.287 -0.095 0.000 0.948 523 K CB 0.144 32.612 32.500 -0.053 0.000 0.728 523 K HN 0.064 nan 8.250 nan 0.000 0.448 524 D N 1.120 121.452 120.400 -0.114 0.000 2.178 524 D HA -0.178 4.461 4.640 -0.001 0.000 0.201 524 D C 1.768 177.991 176.300 -0.129 0.000 0.980 524 D CA 0.687 54.620 54.000 -0.111 0.000 0.842 524 D CB -0.081 40.654 40.800 -0.108 0.000 0.948 524 D HN 0.159 nan 8.370 nan 0.000 0.472 525 L N 0.970 122.090 121.223 -0.172 0.000 2.056 525 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 525 L C 2.145 178.909 176.870 -0.176 0.000 1.078 525 L CA 1.669 56.392 54.840 -0.195 0.000 0.749 525 L CB -0.725 41.137 42.059 -0.329 0.000 0.901 525 L HN 0.006 nan 8.230 nan 0.000 0.433 526 S N -1.724 113.868 115.700 -0.180 0.000 2.423 526 S HA -0.129 4.340 4.470 -0.001 0.000 0.231 526 S C 1.651 176.180 174.600 -0.118 0.000 1.014 526 S CA 0.921 59.035 58.200 -0.142 0.000 0.965 526 S CB -0.648 62.474 63.200 -0.130 0.000 0.785 526 S HN 0.468 nan 8.310 nan 0.000 0.495 527 D N 1.540 121.870 120.400 -0.116 0.000 2.117 527 D HA 0.019 4.658 4.640 -0.001 0.000 0.198 527 D C 1.883 178.113 176.300 -0.116 0.000 0.982 527 D CA 0.632 54.565 54.000 -0.111 0.000 0.828 527 D CB -0.494 40.243 40.800 -0.105 0.000 0.967 527 D HN 0.297 nan 8.370 nan 0.000 0.464 528 L N 1.085 122.241 121.223 -0.111 0.000 2.017 528 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 528 L C 2.148 178.954 176.870 -0.107 0.000 1.073 528 L CA 1.332 56.109 54.840 -0.105 0.000 0.745 528 L CB -0.609 41.400 42.059 -0.084 0.000 0.894 528 L HN 0.007 nan 8.230 nan 0.000 0.432 529 I N -1.500 119.010 120.570 -0.101 0.000 2.226 529 I HA -0.308 3.862 4.170 -0.001 0.000 0.245 529 I C 2.652 178.708 176.117 -0.102 0.000 1.100 529 I CA 1.453 62.697 61.300 -0.093 0.000 1.374 529 I CB -0.602 37.347 38.000 -0.085 0.000 1.057 529 I HN 0.310 nan 8.210 nan 0.000 0.413 530 S N 0.372 116.009 115.700 -0.105 0.000 2.374 530 S HA -0.294 4.175 4.470 -0.001 0.000 0.227 530 S C 2.050 176.575 174.600 -0.125 0.000 1.037 530 S CA 2.057 60.194 58.200 -0.105 0.000 1.024 530 S CB -0.280 62.857 63.200 -0.105 0.000 0.861 530 S HN 0.498 nan 8.310 nan 0.000 0.456 531 E N -0.042 120.069 120.200 -0.149 0.000 2.106 531 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 531 E C 2.161 178.643 176.600 -0.196 0.000 0.984 531 E CA 1.187 57.471 56.400 -0.194 0.000 0.806 531 E CB -0.264 29.304 29.700 -0.221 0.000 0.750 531 E HN 0.682 nan 8.360 nan 0.000 0.458 532 M N 0.600 120.096 119.600 -0.174 0.000 2.086 532 M HA -0.171 4.308 4.480 -0.001 0.000 0.261 532 M C 1.677 177.854 176.300 -0.205 0.000 1.067 532 M CA 1.594 56.775 55.300 -0.198 0.000 1.116 532 M CB 0.094 32.597 32.600 -0.162 0.000 1.348 532 M HN -0.032 nan 8.290 nan 0.000 0.407 533 E N 0.180 120.292 120.200 -0.145 0.000 2.150 533 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 533 E C 1.834 178.378 176.600 -0.092 0.000 0.985 533 E CA 1.287 57.620 56.400 -0.110 0.000 0.814 533 E CB -0.573 29.084 29.700 -0.072 0.000 0.752 533 E HN 0.548 nan 8.360 nan 0.000 0.466 534 M N 0.093 119.635 119.600 -0.097 0.000 2.175 534 M HA -0.043 4.436 4.480 -0.001 0.000 0.264 534 M C 2.041 178.329 176.300 -0.020 0.000 1.063 534 M CA 1.381 56.645 55.300 -0.060 0.000 1.119 534 M CB -0.189 32.360 32.600 -0.086 0.000 1.377 534 M HN -0.006 nan 8.290 nan 0.000 0.415 535 M N -0.594 118.965 119.600 -0.069 0.000 2.175 535 M HA -0.212 4.267 4.480 -0.001 0.000 0.264 535 M C 1.919 178.200 176.300 -0.032 0.000 1.063 535 M CA 1.574 56.875 55.300 0.002 0.000 1.119 535 M CB -0.425 32.108 32.600 -0.111 0.000 1.377 535 M HN 0.211 nan 8.290 nan 0.000 0.415 536 K N -0.122 120.198 120.400 -0.133 0.000 2.057 536 K HA -0.091 4.228 4.320 -0.001 0.000 0.207 536 K C 2.054 178.679 176.600 0.042 0.000 1.049 536 K CA 1.134 57.372 56.287 -0.082 0.000 0.931 536 K CB -0.133 32.307 32.500 -0.099 0.000 0.714 536 K HN 0.272 nan 8.250 nan 0.000 0.440 537 M N 0.771 120.385 119.600 0.025 0.000 2.065 537 M HA -0.156 4.323 4.480 -0.001 0.000 0.259 537 M C 2.360 178.693 176.300 0.057 0.000 1.071 537 M CA 1.706 57.030 55.300 0.039 0.000 1.109 537 M CB -0.726 31.884 32.600 0.017 0.000 1.313 537 M HN 0.148 nan 8.290 nan 0.000 0.408 538 I N -0.413 120.201 120.570 0.073 0.000 2.335 538 I HA -0.142 4.027 4.170 -0.001 0.000 0.251 538 I C 1.383 177.600 176.117 0.167 0.000 1.129 538 I CA 0.815 62.162 61.300 0.077 0.000 1.402 538 I CB -0.862 37.215 38.000 0.129 0.000 1.069 538 I HN 0.519 nan 8.210 nan 0.000 0.424 539 G N 0.971 109.886 108.800 0.192 0.000 2.698 539 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.225 539 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.225 539 G C -0.497 174.542 174.900 0.231 0.000 1.345 539 G CA -0.701 44.543 45.100 0.240 0.000 0.871 539 G HN 0.208 nan 8.290 nan 0.000 0.540 540 K N 0.159 120.652 120.400 0.154 0.000 2.110 540 K HA 0.647 4.966 4.320 -0.001 0.000 0.263 540 K C -0.338 176.135 176.600 -0.212 0.000 0.975 540 K CA -0.793 55.509 56.287 0.025 0.000 0.895 540 K CB 1.545 34.075 32.500 0.050 0.000 1.060 540 K HN 0.708 nan 8.250 nan 0.000 0.448 541 H N 2.070 120.921 119.070 -0.365 0.000 3.087 541 H HA 0.025 4.580 4.556 -0.002 0.000 0.348 541 H C 0.127 175.277 175.328 -0.296 0.000 1.092 541 H CA -0.382 55.344 56.048 -0.538 0.000 1.285 541 H CB 1.482 30.653 29.762 -0.984 0.000 1.875 541 H HN 0.682 nan 8.280 nan 0.000 0.512 542 K N 2.614 122.686 120.400 -0.548 0.000 2.173 542 K HA -0.183 4.137 4.320 -0.001 0.000 0.207 542 K C 0.066 176.616 176.600 -0.083 0.000 1.046 542 K CA 2.166 58.290 56.287 -0.272 0.000 0.929 542 K CB -0.084 32.229 32.500 -0.313 0.000 0.720 542 K HN 0.336 nan 8.250 nan 0.000 0.453 543 N N 1.166 119.930 118.700 0.108 0.000 2.327 543 N HA 0.247 4.986 4.740 -0.001 0.000 0.231 543 N C -0.619 174.890 175.510 -0.002 0.000 1.130 543 N CA -0.248 52.839 53.050 0.063 0.000 0.845 543 N CB 0.302 38.821 38.487 0.054 0.000 1.073 543 N HN 0.386 nan 8.380 nan 0.000 0.496 544 I N -4.189 116.373 120.570 -0.013 0.000 2.994 544 I HA 0.483 4.652 4.170 -0.001 0.000 0.306 544 I C -0.907 175.257 176.117 0.078 0.000 1.195 544 I CA -1.230 60.046 61.300 -0.041 0.000 1.001 544 I CB 1.592 39.406 38.000 -0.310 0.000 1.244 544 I HN -0.277 nan 8.210 nan 0.000 0.437 545 I N 4.261 124.970 120.570 0.231 0.000 2.483 545 I HA 0.164 4.333 4.170 -0.001 0.000 0.291 545 I C 0.146 176.421 176.117 0.263 0.000 1.112 545 I CA 0.370 61.793 61.300 0.205 0.000 1.350 545 I CB -0.847 37.260 38.000 0.178 0.000 1.419 545 I HN 0.621 nan 8.210 nan 0.000 0.523 546 N N 5.314 124.105 118.700 0.152 0.000 2.476 546 N HA 0.284 5.024 4.740 -0.001 0.000 0.275 546 N C -0.356 175.199 175.510 0.075 0.000 1.190 546 N CA -0.707 52.425 53.050 0.137 0.000 0.977 546 N CB 2.008 40.557 38.487 0.104 0.000 1.200 546 N HN 0.329 nan 8.380 nan 0.000 0.515 547 L N 1.392 122.615 121.223 -0.001 0.000 2.331 547 L HA 0.216 4.555 4.340 -0.001 0.000 0.278 547 L C 0.600 177.504 176.870 0.056 0.000 1.106 547 L CA 0.307 55.072 54.840 -0.124 0.000 0.824 547 L CB 0.350 42.122 42.059 -0.479 0.000 1.142 547 L HN 0.538 nan 8.230 nan 0.000 0.443 548 L N 4.243 125.547 121.223 0.135 0.000 2.537 548 L HA 0.551 4.890 4.340 -0.001 0.000 0.224 548 L C 0.941 178.054 176.870 0.406 0.000 1.065 548 L CA 0.401 55.410 54.840 0.282 0.000 0.860 548 L CB 0.050 42.205 42.059 0.159 0.000 1.086 548 L HN 0.842 nan 8.230 nan 0.000 0.482 549 G N -0.473 108.512 108.800 0.308 0.000 2.325 549 G HA2 0.620 4.580 3.960 -0.001 0.000 0.295 549 G HA3 0.620 4.580 3.960 -0.001 0.000 0.295 549 G C -2.180 172.832 174.900 0.186 0.000 1.274 549 G CA 0.109 45.416 45.100 0.344 0.000 0.857 549 G HN 0.139 nan 8.290 nan 0.000 0.499 550 A N -1.942 120.990 122.820 0.187 0.000 2.608 550 A HA 0.654 4.974 4.320 -0.001 0.000 0.292 550 A C -1.304 176.356 177.584 0.126 0.000 1.066 550 A CA -0.082 52.035 52.037 0.133 0.000 0.676 550 A CB 1.040 20.093 19.000 0.088 0.000 1.277 550 A HN 1.817 nan 8.150 nan 0.000 0.413 551 C N 1.865 121.231 119.300 0.110 0.000 2.386 551 C HA 0.600 5.059 4.460 -0.001 0.000 0.318 551 C C 1.275 176.253 174.990 -0.020 0.000 1.128 551 C CA 0.225 59.271 59.018 0.047 0.000 1.438 551 C CB -0.031 27.734 27.740 0.043 0.000 1.987 551 C HN 0.971 nan 8.230 nan 0.000 0.426 552 T N -1.157 113.394 114.554 -0.006 0.000 3.085 552 T HA 0.196 4.545 4.350 -0.001 0.000 0.264 552 T C 0.067 174.752 174.700 -0.025 0.000 1.019 552 T CA -0.070 62.020 62.100 -0.016 0.000 0.910 552 T CB -0.031 68.844 68.868 0.011 0.000 1.059 552 T HN 0.844 nan 8.240 nan 0.000 0.542 553 Q N 0.119 119.896 119.800 -0.037 0.000 2.379 553 Q HA 0.522 4.861 4.340 -0.001 0.000 0.278 553 Q C -1.299 174.670 176.000 -0.051 0.000 1.068 553 Q CA -0.827 54.957 55.803 -0.032 0.000 0.816 553 Q CB 1.427 30.158 28.738 -0.011 0.000 1.387 553 Q HN -0.025 nan 8.270 nan 0.000 0.413 554 D N -0.321 120.052 120.400 -0.045 0.000 2.873 554 D HA -0.105 4.534 4.640 -0.001 0.000 0.228 554 D C -0.262 175.991 176.300 -0.078 0.000 1.122 554 D CA 2.176 56.148 54.000 -0.047 0.000 0.758 554 D CB -1.032 39.748 40.800 -0.034 0.000 1.094 554 D HN 1.232 nan 8.370 nan 0.000 0.434 555 G N -1.826 106.915 108.800 -0.099 0.000 2.362 555 G HA2 0.323 4.283 3.960 -0.001 0.000 0.288 555 G HA3 0.323 4.283 3.960 -0.001 0.000 0.288 555 G C -2.882 171.903 174.900 -0.191 0.000 1.305 555 G CA -0.438 44.575 45.100 -0.144 0.000 0.910 555 G HN 0.118 nan 8.290 nan 0.000 0.518 556 P HA 0.401 nan 4.420 nan 0.000 0.270 556 P C -0.016 177.082 177.300 -0.337 0.000 1.223 556 P CA -0.509 62.466 63.100 -0.209 0.000 0.785 556 P CB 0.535 32.161 31.700 -0.123 0.000 0.923 557 L N 3.484 124.629 121.223 -0.131 0.000 2.477 557 L HA 0.145 4.484 4.340 -0.001 0.000 0.272 557 L C -1.181 175.753 176.870 0.107 0.000 1.157 557 L CA 0.260 55.064 54.840 -0.060 0.000 0.889 557 L CB -1.139 40.913 42.059 -0.012 0.000 1.158 557 L HN 0.295 nan 8.230 nan 0.000 0.473 558 Y N 4.501 124.796 120.300 -0.008 0.000 2.341 558 Y HA 0.545 5.093 4.550 -0.003 0.000 0.338 558 Y C -0.361 175.528 175.900 -0.017 0.000 0.965 558 Y CA -1.499 56.594 58.100 -0.011 0.000 1.108 558 Y CB 2.051 40.511 38.460 -0.001 0.000 1.180 558 Y HN 0.209 nan 8.280 nan 0.000 0.458 559 V N 6.055 126.039 119.914 0.117 0.000 2.334 559 V HA 0.316 4.435 4.120 -0.001 0.000 0.281 559 V C -0.087 176.010 176.094 0.004 0.000 1.016 559 V CA -0.633 61.683 62.300 0.026 0.000 0.832 559 V CB 1.074 32.876 31.823 -0.035 0.000 0.999 559 V HN 0.585 nan 8.190 nan 0.000 0.439 560 I N 6.381 126.966 120.570 0.025 0.000 2.342 560 I HA 0.583 4.753 4.170 -0.001 0.000 0.291 560 I C 0.073 176.200 176.117 0.017 0.000 1.010 560 I CA -0.481 60.833 61.300 0.023 0.000 1.308 560 I CB 1.427 39.464 38.000 0.062 0.000 1.400 560 I HN 0.511 nan 8.210 nan 0.000 0.488 561 V N 1.796 121.719 119.914 0.015 0.000 3.141 561 V HA 0.537 4.656 4.120 -0.001 0.000 0.312 561 V C -0.239 175.894 176.094 0.065 0.000 1.157 561 V CA -1.073 61.243 62.300 0.027 0.000 1.041 561 V CB 1.677 33.498 31.823 -0.003 0.000 1.071 561 V HN 0.692 nan 8.190 nan 0.000 0.441 562 E N 0.714 120.960 120.200 0.077 0.000 2.415 562 E HA 0.156 4.506 4.350 -0.001 0.000 0.262 562 E C -1.517 175.161 176.600 0.129 0.000 1.038 562 E CA 0.050 56.507 56.400 0.095 0.000 0.921 562 E CB 0.676 30.417 29.700 0.069 0.000 0.950 562 E HN 0.704 nan 8.360 nan 0.000 0.438 563 Y N 1.054 121.355 120.300 0.001 0.000 2.330 563 Y HA 0.431 4.979 4.550 -0.003 0.000 0.336 563 Y C -0.863 175.032 175.900 -0.009 0.000 1.036 563 Y CA -1.239 56.856 58.100 -0.007 0.000 1.125 563 Y CB 1.129 39.584 38.460 -0.008 0.000 1.194 563 Y HN 0.459 nan 8.280 nan 0.000 0.469 564 A N 4.317 126.795 122.820 -0.570 0.000 2.316 564 A HA 0.408 4.727 4.320 -0.001 0.000 0.324 564 A C 0.780 177.849 177.584 -0.859 0.000 1.375 564 A CA -0.027 51.679 52.037 -0.552 0.000 0.882 564 A CB -0.154 18.688 19.000 -0.263 0.000 1.152 564 A HN 0.970 nan 8.150 nan 0.000 0.512 565 S N 2.237 117.392 115.700 -0.908 0.000 2.442 565 S HA -0.118 4.352 4.470 -0.001 0.000 0.236 565 S C 1.003 175.474 174.600 -0.216 0.000 1.007 565 S CA 1.254 59.099 58.200 -0.593 0.000 0.965 565 S CB -0.246 62.807 63.200 -0.245 0.000 0.773 565 S HN 0.670 nan 8.310 nan 0.000 0.504 566 K N 1.780 122.067 120.400 -0.188 0.000 2.493 566 K HA 0.377 4.696 4.320 -0.001 0.000 0.207 566 K C 1.138 177.712 176.600 -0.042 0.000 1.033 566 K CA 0.160 56.412 56.287 -0.058 0.000 1.161 566 K CB 0.021 32.510 32.500 -0.019 0.000 0.873 566 K HN 0.474 nan 8.250 nan 0.000 0.491 567 G N 2.640 111.393 108.800 -0.079 0.000 2.682 567 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.256 567 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.256 567 G C -0.304 174.566 174.900 -0.049 0.000 1.333 567 G CA -0.078 45.000 45.100 -0.038 0.000 0.904 567 G HN 0.626 nan 8.290 nan 0.000 0.569 568 N N -0.812 117.878 118.700 -0.017 0.000 2.444 568 N HA 0.372 5.111 4.740 -0.001 0.000 0.255 568 N C 1.336 176.847 175.510 0.002 0.000 1.255 568 N CA 0.093 53.131 53.050 -0.020 0.000 0.933 568 N CB 0.700 39.183 38.487 -0.007 0.000 1.143 568 N HN 0.941 nan 8.380 nan 0.000 0.453 569 L N 0.327 121.541 121.223 -0.015 0.000 2.131 569 L HA -0.021 4.318 4.340 -0.001 0.000 0.210 569 L C 2.461 179.385 176.870 0.089 0.000 1.092 569 L CA 1.632 56.485 54.840 0.022 0.000 0.759 569 L CB -0.849 41.201 42.059 -0.015 0.000 0.903 569 L HN 0.825 nan 8.230 nan 0.000 0.435 570 R N -0.112 120.422 120.500 0.056 0.000 2.082 570 R HA -0.190 4.149 4.340 -0.001 0.000 0.234 570 R C 2.151 178.474 176.300 0.039 0.000 1.136 570 R CA 2.168 58.300 56.100 0.054 0.000 0.935 570 R CB -0.410 29.928 30.300 0.063 0.000 0.842 570 R HN 0.509 nan 8.270 nan 0.000 0.430 571 E N -0.885 119.341 120.200 0.043 0.000 2.150 571 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 571 E C 1.713 178.336 176.600 0.038 0.000 0.985 571 E CA 1.183 57.597 56.400 0.023 0.000 0.814 571 E CB -0.225 29.491 29.700 0.027 0.000 0.752 571 E HN 0.425 nan 8.360 nan 0.000 0.466 572 Y N 1.474 121.740 120.300 -0.057 0.000 2.145 572 Y HA -0.235 4.315 4.550 0.001 0.000 0.286 572 Y C 1.875 177.724 175.900 -0.084 0.000 1.145 572 Y CA 1.523 59.585 58.100 -0.064 0.000 1.148 572 Y CB -0.211 38.212 38.460 -0.062 0.000 0.981 572 Y HN -0.066 nan 8.280 nan 0.000 0.507 573 L N -0.081 121.122 121.223 -0.033 0.000 2.005 573 L HA -0.258 4.081 4.340 -0.001 0.000 0.207 573 L C 2.594 179.328 176.870 -0.226 0.000 1.072 573 L CA 1.686 56.417 54.840 -0.182 0.000 0.744 573 L CB -0.826 41.170 42.059 -0.105 0.000 0.895 573 L HN 0.258 nan 8.230 nan 0.000 0.433 574 Q N 0.010 119.715 119.800 -0.158 0.000 2.133 574 Q HA -0.254 4.085 4.340 -0.001 0.000 0.208 574 Q C 2.278 178.170 176.000 -0.180 0.000 0.991 574 Q CA 1.767 57.468 55.803 -0.170 0.000 0.867 574 Q CB -0.392 28.266 28.738 -0.134 0.000 0.911 574 Q HN 0.587 nan 8.270 nan 0.000 0.417 575 A N 0.882 123.599 122.820 -0.171 0.000 2.172 575 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 575 A C 1.362 178.833 177.584 -0.189 0.000 1.154 575 A CA 0.728 52.670 52.037 -0.158 0.000 0.701 575 A CB -0.026 18.894 19.000 -0.132 0.000 0.789 575 A HN 0.182 nan 8.150 nan 0.000 0.465 576 R N -0.380 119.968 120.500 -0.254 0.000 2.652 576 R HA 0.195 4.534 4.340 -0.001 0.000 0.372 576 R C -0.499 175.655 176.300 -0.244 0.000 1.104 576 R CA -0.279 55.667 56.100 -0.257 0.000 1.072 576 R CB 0.446 30.532 30.300 -0.357 0.000 1.367 576 R HN 0.295 nan 8.270 nan 0.000 0.577 577 R N 1.623 121.991 120.500 -0.220 0.000 2.298 577 R HA 0.195 4.534 4.340 -0.001 0.000 0.310 577 R C -2.357 173.884 176.300 -0.100 0.000 1.068 577 R CA -1.706 54.257 56.100 -0.229 0.000 0.957 577 R CB 0.438 30.629 30.300 -0.182 0.000 1.003 577 R HN -0.100 nan 8.270 nan 0.000 0.454 578 P HA 0.060 nan 4.420 nan 0.000 0.271 578 P C -1.969 175.376 177.300 0.075 0.000 1.218 578 P CA -1.079 62.045 63.100 0.040 0.000 0.780 578 P CB 0.490 32.256 31.700 0.111 0.000 0.901 579 P HA -0.065 nan 4.420 nan 0.000 0.228 579 P C 0.955 178.293 177.300 0.063 0.000 1.151 579 P CA 0.972 64.105 63.100 0.055 0.000 0.770 579 P CB -0.112 31.610 31.700 0.037 0.000 0.786 580 G N 0.361 109.204 108.800 0.072 0.000 2.413 580 G HA2 0.022 3.981 3.960 -0.001 0.000 0.300 580 G HA3 0.022 3.981 3.960 -0.001 0.000 0.300 580 G C 0.906 175.829 174.900 0.037 0.000 1.370 580 G CA 0.079 45.208 45.100 0.049 0.000 1.110 580 G HN 0.306 nan 8.290 nan 0.000 0.596 581 L N -4.130 117.087 121.223 -0.011 0.000 2.470 581 L HA 0.427 4.767 4.340 -0.001 0.000 0.219 581 L C 2.096 178.901 176.870 -0.109 0.000 1.071 581 L CA 0.511 55.331 54.840 -0.033 0.000 0.850 581 L CB -0.307 41.729 42.059 -0.038 0.000 1.040 581 L HN 0.498 nan 8.230 nan 0.000 0.475 582 E N 0.285 120.349 120.200 -0.227 0.000 2.333 582 E HA -0.120 4.230 4.350 -0.001 0.000 0.200 582 E C -0.548 175.612 176.600 -0.733 0.000 1.010 582 E CA 1.234 57.326 56.400 -0.513 0.000 0.841 582 E CB -0.155 29.103 29.700 -0.737 0.000 0.757 582 E HN 0.540 nan 8.360 nan 0.000 0.508 583 Y N -1.087 119.190 120.300 -0.039 0.000 2.634 583 Y HA 0.291 4.840 4.550 -0.001 0.000 0.340 583 Y C 0.530 176.414 175.900 -0.027 0.000 1.058 583 Y CA -1.179 56.888 58.100 -0.054 0.000 1.081 583 Y CB 1.231 39.649 38.460 -0.070 0.000 1.295 583 Y HN -0.307 nan 8.280 nan 0.000 0.487 584 S N 0.192 115.971 115.700 0.132 0.000 2.608 584 S HA 0.130 4.599 4.470 -0.001 0.000 0.261 584 S C -0.865 173.778 174.600 0.072 0.000 1.314 584 S CA -0.728 57.523 58.200 0.087 0.000 0.992 584 S CB -0.082 63.123 63.200 0.009 0.000 0.935 584 S HN 0.519 nan 8.310 nan 0.000 0.564 585 Y N 0.734 121.055 120.300 0.035 0.000 2.597 585 Y HA 0.185 4.735 4.550 -0.000 0.000 0.336 585 Y C 0.459 176.361 175.900 0.002 0.000 1.216 585 Y CA -0.868 57.245 58.100 0.020 0.000 1.463 585 Y CB 0.224 38.693 38.460 0.014 0.000 1.303 585 Y HN 0.482 nan 8.280 nan 0.000 0.576 586 N N 6.103 124.809 118.700 0.010 0.000 2.416 586 N HA 0.054 4.794 4.740 -0.001 0.000 0.265 586 N C -1.565 173.889 175.510 -0.094 0.000 1.195 586 N CA -1.515 51.477 53.050 -0.095 0.000 0.943 586 N CB 0.943 39.412 38.487 -0.030 0.000 1.115 586 N HN 0.647 nan 8.380 nan 0.000 0.481 587 P HA -0.075 nan 4.420 nan 0.000 0.217 587 P C 0.503 177.682 177.300 -0.201 0.000 1.154 587 P CA 0.350 63.335 63.100 -0.192 0.000 0.841 587 P CB 0.086 31.634 31.700 -0.253 0.000 0.788 588 S N 0.260 115.860 115.700 -0.167 0.000 2.563 588 S HA -0.084 4.385 4.470 -0.001 0.000 0.294 588 S C 1.207 175.731 174.600 -0.127 0.000 1.279 588 S CA -0.134 57.978 58.200 -0.147 0.000 1.069 588 S CB -0.378 62.772 63.200 -0.084 0.000 0.828 588 S HN 0.161 nan 8.310 nan 0.000 0.497 589 H N 3.620 122.704 119.070 0.024 0.000 2.547 589 H HA 0.151 4.707 4.556 -0.001 0.000 0.272 589 H C 0.067 175.404 175.328 0.015 0.000 0.989 589 H CA 0.496 56.560 56.048 0.026 0.000 1.214 589 H CB 0.093 29.871 29.762 0.027 0.000 1.389 589 H HN 0.512 nan 8.280 nan 0.000 0.577 590 N N 1.699 120.458 118.700 0.098 0.000 2.904 590 N HA 0.193 4.932 4.740 -0.001 0.000 0.257 590 N C -2.660 172.856 175.510 0.010 0.000 1.363 590 N CA -1.227 51.855 53.050 0.054 0.000 0.856 590 N CB 1.612 40.129 38.487 0.050 0.000 1.166 590 N HN 0.098 nan 8.380 nan 0.000 0.499 591 P HA 0.048 nan 4.420 nan 0.000 0.270 591 P C 0.118 177.392 177.300 -0.043 0.000 1.221 591 P CA 0.404 63.485 63.100 -0.031 0.000 0.788 591 P CB 0.913 32.603 31.700 -0.017 0.000 0.904 592 E N -0.298 119.855 120.200 -0.078 0.000 2.423 592 E HA 0.226 4.576 4.350 -0.001 0.000 0.269 592 E C -0.892 175.653 176.600 -0.092 0.000 0.948 592 E CA -0.902 55.446 56.400 -0.086 0.000 0.802 592 E CB 0.934 30.556 29.700 -0.130 0.000 1.339 592 E HN 0.352 nan 8.360 nan 0.000 0.445 593 E N 1.042 121.195 120.200 -0.079 0.000 2.452 593 E HA -0.106 4.243 4.350 -0.001 0.000 0.261 593 E C -0.521 176.021 176.600 -0.097 0.000 0.987 593 E CA 0.059 56.419 56.400 -0.068 0.000 0.926 593 E CB 0.569 30.242 29.700 -0.046 0.000 0.934 593 E HN 0.378 nan 8.360 nan 0.000 0.452 594 Q N 4.204 123.958 119.800 -0.077 0.000 2.337 594 Q HA 0.104 4.443 4.340 -0.001 0.000 0.270 594 Q C -0.575 175.378 176.000 -0.078 0.000 1.002 594 Q CA -0.269 55.481 55.803 -0.089 0.000 0.888 594 Q CB 0.619 29.325 28.738 -0.054 0.000 1.222 594 Q HN 0.549 nan 8.270 nan 0.000 0.400 595 L N 2.736 123.898 121.223 -0.101 0.000 2.395 595 L HA 0.234 4.573 4.340 -0.001 0.000 0.269 595 L C 0.637 177.492 176.870 -0.024 0.000 1.133 595 L CA -0.513 54.291 54.840 -0.061 0.000 0.812 595 L CB 1.225 43.240 42.059 -0.073 0.000 1.125 595 L HN 0.780 nan 8.230 nan 0.000 0.452 596 S N 0.484 116.186 115.700 0.002 0.000 2.645 596 S HA 0.171 4.641 4.470 -0.001 0.000 0.266 596 S C 1.019 175.642 174.600 0.038 0.000 1.258 596 S CA -0.595 57.617 58.200 0.019 0.000 0.990 596 S CB 1.513 64.725 63.200 0.020 0.000 0.967 596 S HN 0.578 nan 8.310 nan 0.000 0.556 597 S N 0.603 116.332 115.700 0.050 0.000 2.382 597 S HA -0.111 4.358 4.470 -0.001 0.000 0.228 597 S C 1.794 176.444 174.600 0.084 0.000 1.027 597 S CA 1.396 59.641 58.200 0.076 0.000 0.991 597 S CB -0.477 62.760 63.200 0.062 0.000 0.823 597 S HN 0.802 nan 8.310 nan 0.000 0.469 598 K N 1.008 121.442 120.400 0.057 0.000 2.057 598 K HA -0.139 4.180 4.320 -0.001 0.000 0.206 598 K C 1.342 177.980 176.600 0.062 0.000 1.050 598 K CA 1.466 57.785 56.287 0.054 0.000 0.935 598 K CB -0.152 32.366 32.500 0.031 0.000 0.715 598 K HN 0.131 nan 8.250 nan 0.000 0.439 599 D N 1.133 121.565 120.400 0.053 0.000 2.133 599 D HA -0.189 4.450 4.640 -0.001 0.000 0.195 599 D C 1.969 178.306 176.300 0.061 0.000 0.997 599 D CA 1.104 55.138 54.000 0.056 0.000 0.840 599 D CB -0.128 40.700 40.800 0.046 0.000 0.947 599 D HN 0.242 nan 8.370 nan 0.000 0.452 600 L N 0.163 121.420 121.223 0.057 0.000 2.027 600 L HA -0.141 4.199 4.340 -0.001 0.000 0.206 600 L C 2.589 179.489 176.870 0.050 0.000 1.074 600 L CA 0.643 55.494 54.840 0.018 0.000 0.745 600 L CB -0.448 41.631 42.059 0.034 0.000 0.898 600 L HN -0.056 nan 8.230 nan 0.000 0.433 601 V N -1.138 118.870 119.914 0.158 0.000 2.407 601 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 601 V C 2.672 178.868 176.094 0.171 0.000 1.055 601 V CA 1.971 64.394 62.300 0.206 0.000 1.049 601 V CB -0.547 31.389 31.823 0.187 0.000 0.662 601 V HN 0.460 nan 8.190 nan 0.000 0.455 602 S N -1.138 114.639 115.700 0.129 0.000 2.399 602 S HA -0.252 4.217 4.470 -0.001 0.000 0.231 602 S C 2.076 176.782 174.600 0.177 0.000 1.022 602 S CA 1.762 60.052 58.200 0.150 0.000 0.983 602 S CB -0.632 62.626 63.200 0.096 0.000 0.803 602 S HN 0.728 nan 8.310 nan 0.000 0.480 603 C N 1.307 120.670 119.300 0.106 0.000 2.440 603 C HA 0.236 4.695 4.460 -0.001 0.000 0.278 603 C C 2.907 177.949 174.990 0.086 0.000 1.295 603 C CA 0.943 59.999 59.018 0.063 0.000 1.738 603 C CB -1.706 26.040 27.740 0.010 0.000 1.987 603 C HN 0.666 nan 8.230 nan 0.000 0.492 604 A N -1.011 121.874 122.820 0.109 0.000 1.930 604 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 604 A C 2.032 179.824 177.584 0.347 0.000 1.175 604 A CA 1.675 53.825 52.037 0.188 0.000 0.627 604 A CB -1.178 17.928 19.000 0.177 0.000 0.815 604 A HN 0.778 nan 8.150 nan 0.000 0.443 605 Y N 0.832 121.234 120.300 0.169 0.000 2.097 605 Y HA -0.292 4.260 4.550 0.003 0.000 0.282 605 Y C 2.493 178.457 175.900 0.107 0.000 1.152 605 Y CA 2.357 60.541 58.100 0.139 0.000 1.136 605 Y CB -0.698 37.819 38.460 0.094 0.000 0.975 605 Y HN 0.459 nan 8.280 nan 0.000 0.498 606 Q N -0.784 119.026 119.800 0.017 0.000 2.096 606 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 606 Q C 2.314 178.260 176.000 -0.089 0.000 0.982 606 Q CA 2.232 57.974 55.803 -0.103 0.000 0.850 606 Q CB -0.422 28.319 28.738 0.005 0.000 0.901 606 Q HN 0.409 nan 8.270 nan 0.000 0.422 607 V N 0.927 120.862 119.914 0.034 0.000 2.295 607 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 607 V C 2.256 178.342 176.094 -0.012 0.000 1.049 607 V CA 1.845 64.194 62.300 0.082 0.000 1.024 607 V CB -1.013 30.967 31.823 0.262 0.000 0.648 607 V HN 0.417 nan 8.190 nan 0.000 0.447 608 A N -0.076 122.745 122.820 0.000 0.000 1.969 608 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 608 A C 2.300 179.676 177.584 -0.347 0.000 1.169 608 A CA 1.952 53.788 52.037 -0.334 0.000 0.635 608 A CB -0.494 18.367 19.000 -0.231 0.000 0.810 608 A HN 0.450 nan 8.150 nan 0.000 0.445 609 R N -0.163 120.129 120.500 -0.348 0.000 2.073 609 R HA -0.061 4.279 4.340 -0.001 0.000 0.234 609 R C 2.221 178.297 176.300 -0.373 0.000 1.134 609 R CA 1.863 57.743 56.100 -0.367 0.000 0.952 609 R CB -1.067 28.970 30.300 -0.438 0.000 0.850 609 R HN 0.416 nan 8.270 nan 0.000 0.433 610 G N -0.220 108.367 108.800 -0.355 0.000 2.402 610 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.216 610 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.216 610 G C 1.264 175.884 174.900 -0.467 0.000 1.162 610 G CA 0.814 45.644 45.100 -0.450 0.000 0.777 610 G HN 0.165 nan 8.290 nan 0.000 0.539 611 M N 0.651 119.930 119.600 -0.535 0.000 2.159 611 M HA -0.005 4.474 4.480 -0.001 0.000 0.263 611 M C 2.243 178.077 176.300 -0.777 0.000 1.063 611 M CA 1.140 55.948 55.300 -0.821 0.000 1.110 611 M CB -1.074 30.591 32.600 -1.559 0.000 1.374 611 M HN 0.508 nan 8.290 nan 0.000 0.411 612 E N -0.459 119.405 120.200 -0.560 0.000 2.085 612 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 612 E C 2.071 178.527 176.600 -0.239 0.000 0.994 612 E CA 1.418 57.658 56.400 -0.266 0.000 0.801 612 E CB -0.263 29.350 29.700 -0.145 0.000 0.743 612 E HN 0.498 nan 8.360 nan 0.000 0.453 613 Y N 1.097 121.138 120.300 -0.431 0.000 2.163 613 Y HA -0.151 4.410 4.550 0.019 0.000 0.288 613 Y C 2.002 177.713 175.900 -0.315 0.000 1.136 613 Y CA 1.690 59.553 58.100 -0.395 0.000 1.147 613 Y CB -0.284 37.754 38.460 -0.704 0.000 0.987 613 Y HN 0.020 nan 8.280 nan 0.000 0.509 614 L N -0.202 120.813 121.223 -0.347 0.000 2.127 614 L HA -0.235 4.104 4.340 -0.001 0.000 0.211 614 L C 2.717 179.435 176.870 -0.253 0.000 1.089 614 L CA 1.125 55.772 54.840 -0.323 0.000 0.757 614 L CB -0.919 40.994 42.059 -0.243 0.000 0.899 614 L HN 0.375 nan 8.230 nan 0.000 0.434 615 A N 0.043 122.694 122.820 -0.281 0.000 1.930 615 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 615 A C 2.487 179.873 177.584 -0.330 0.000 1.175 615 A CA 1.688 53.518 52.037 -0.346 0.000 0.627 615 A CB -0.586 18.212 19.000 -0.337 0.000 0.815 615 A HN 0.503 nan 8.150 nan 0.000 0.443 616 S N -0.913 114.606 115.700 -0.302 0.000 2.474 616 S HA -0.011 4.459 4.470 -0.001 0.000 0.235 616 S C 1.247 175.697 174.600 -0.249 0.000 0.997 616 S CA 0.962 59.012 58.200 -0.249 0.000 0.949 616 S CB -0.062 62.995 63.200 -0.239 0.000 0.766 616 S HN 0.352 nan 8.310 nan 0.000 0.517 617 K N 0.768 120.981 120.400 -0.311 0.000 2.437 617 K HA 0.272 4.592 4.320 -0.001 0.000 0.205 617 K C -0.203 176.346 176.600 -0.086 0.000 1.026 617 K CA -0.081 56.060 56.287 -0.242 0.000 1.153 617 K CB 0.155 32.438 32.500 -0.363 0.000 0.863 617 K HN 0.225 nan 8.250 nan 0.000 0.502 618 K N -0.856 119.543 120.400 -0.003 0.000 3.209 618 K HA -0.181 4.138 4.320 -0.001 0.000 0.289 618 K C -0.167 176.510 176.600 0.128 0.000 1.191 618 K CA 0.512 56.874 56.287 0.125 0.000 0.851 618 K CB -2.689 29.843 32.500 0.053 0.000 1.242 618 K HN 0.385 nan 8.250 nan 0.000 0.480 619 C N 0.973 120.351 119.300 0.131 0.000 2.285 619 C HA 0.613 5.072 4.460 -0.001 0.000 0.335 619 C C 0.324 175.422 174.990 0.180 0.000 1.267 619 C CA -0.925 58.155 59.018 0.103 0.000 1.762 619 C CB -0.465 27.305 27.740 0.051 0.000 2.365 619 C HN 0.375 nan 8.230 nan 0.000 0.527 620 I N 7.745 128.371 120.570 0.093 0.000 2.359 620 I HA 0.209 4.378 4.170 -0.001 0.000 0.284 620 I C 1.427 177.611 176.117 0.112 0.000 1.018 620 I CA -0.442 60.924 61.300 0.110 0.000 1.173 620 I CB 0.716 38.709 38.000 -0.012 0.000 1.326 620 I HN 0.817 nan 8.210 nan 0.000 0.462 621 H N 7.122 126.255 119.070 0.105 0.000 2.289 621 H HA -0.119 4.439 4.556 0.003 0.000 0.296 621 H C 1.215 176.552 175.328 0.015 0.000 1.091 621 H CA 2.188 58.289 56.048 0.088 0.000 1.274 621 H CB 0.391 30.227 29.762 0.124 0.000 1.364 621 H HN 0.612 nan 8.280 nan 0.000 0.490 622 R N -1.014 119.641 120.500 0.259 0.000 3.840 622 R HA -0.175 4.164 4.340 -0.001 0.000 0.464 622 R C -0.394 176.020 176.300 0.191 0.000 0.986 622 R CA 1.182 57.325 56.100 0.072 0.000 1.305 622 R CB -1.344 28.702 30.300 -0.423 0.000 1.950 622 R HN 0.373 nan 8.270 nan 0.000 0.526 623 D N 0.007 120.620 120.400 0.355 0.000 3.120 623 D HA 0.098 4.737 4.640 -0.001 0.000 0.331 623 D C -1.002 175.285 176.300 -0.022 0.000 1.595 623 D CA -0.391 53.733 54.000 0.206 0.000 0.771 623 D CB 0.272 41.159 40.800 0.144 0.000 1.274 623 D HN 0.043 nan 8.370 nan 0.000 0.503 624 L N 1.672 122.828 121.223 -0.112 0.000 2.513 624 L HA 0.559 4.899 4.340 -0.001 0.000 0.272 624 L C -0.302 176.544 176.870 -0.041 0.000 1.187 624 L CA 0.520 55.197 54.840 -0.271 0.000 0.895 624 L CB 0.198 42.240 42.059 -0.028 0.000 1.147 624 L HN 0.226 nan 8.230 nan 0.000 0.483 625 A N 3.943 126.670 122.820 -0.156 0.000 2.586 625 A HA 0.735 5.055 4.320 -0.001 0.000 0.290 625 A C 0.490 178.038 177.584 -0.061 0.000 1.086 625 A CA -0.147 51.781 52.037 -0.182 0.000 0.665 625 A CB 0.326 18.779 19.000 -0.911 0.000 1.279 625 A HN 0.995 nan 8.150 nan 0.000 0.423 626 A N -0.005 122.849 122.820 0.057 0.000 1.902 626 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 626 A C 1.904 179.479 177.584 -0.015 0.000 1.181 626 A CA 1.736 53.801 52.037 0.047 0.000 0.623 626 A CB -0.512 18.557 19.000 0.115 0.000 0.818 626 A HN 0.661 nan 8.150 nan 0.000 0.443 627 R N 0.333 120.792 120.500 -0.067 0.000 2.127 627 R HA -0.080 4.259 4.340 -0.001 0.000 0.238 627 R C 0.711 176.972 176.300 -0.065 0.000 1.134 627 R CA 1.223 57.278 56.100 -0.075 0.000 0.975 627 R CB -0.717 29.503 30.300 -0.134 0.000 0.865 627 R HN 0.540 nan 8.270 nan 0.000 0.447 628 N N 0.343 118.995 118.700 -0.080 0.000 2.383 628 N HA 0.016 4.755 4.740 -0.001 0.000 0.192 628 N C -0.393 175.125 175.510 0.014 0.000 1.141 628 N CA 0.188 53.227 53.050 -0.018 0.000 0.851 628 N CB 0.723 39.209 38.487 -0.002 0.000 0.976 628 N HN -0.081 nan 8.380 nan 0.000 0.465 629 V N 2.105 122.012 119.914 -0.013 0.000 2.417 629 V HA 0.403 4.522 4.120 -0.001 0.000 0.291 629 V C 0.186 176.254 176.094 -0.043 0.000 1.024 629 V CA -0.681 61.611 62.300 -0.013 0.000 0.861 629 V CB 2.025 33.837 31.823 -0.019 0.000 0.985 629 V HN -0.033 nan 8.190 nan 0.000 0.436 630 L N 4.642 125.833 121.223 -0.053 0.000 2.334 630 L HA 0.728 5.068 4.340 -0.001 0.000 0.270 630 L C -0.636 176.134 176.870 -0.167 0.000 1.018 630 L CA -0.988 53.793 54.840 -0.098 0.000 0.811 630 L CB 2.061 44.074 42.059 -0.077 0.000 1.271 630 L HN 0.312 nan 8.230 nan 0.000 0.443 631 V N -0.133 119.636 119.914 -0.242 0.000 2.448 631 V HA 0.336 4.455 4.120 -0.001 0.000 0.295 631 V C 0.412 176.348 176.094 -0.264 0.000 1.025 631 V CA -0.670 61.430 62.300 -0.334 0.000 0.859 631 V CB 1.682 33.100 31.823 -0.674 0.000 0.988 631 V HN 0.951 nan 8.190 nan 0.000 0.431 632 T N 0.857 115.285 114.554 -0.211 0.000 2.732 632 T HA 0.183 4.533 4.350 -0.001 0.000 0.287 632 T C 1.023 175.636 174.700 -0.145 0.000 0.993 632 T CA 0.056 62.047 62.100 -0.181 0.000 0.966 632 T CB 0.861 69.656 68.868 -0.123 0.000 1.047 632 T HN 0.617 nan 8.240 nan 0.000 0.527 633 E N -0.021 120.112 120.200 -0.111 0.000 2.268 633 E HA -0.096 4.254 4.350 -0.001 0.000 0.195 633 E C 0.936 177.518 176.600 -0.029 0.000 0.995 633 E CA 1.091 57.457 56.400 -0.056 0.000 0.836 633 E CB -0.384 29.299 29.700 -0.027 0.000 0.763 633 E HN 0.627 nan 8.360 nan 0.000 0.491 634 D N 0.318 120.695 120.400 -0.040 0.000 2.388 634 D HA 0.057 4.697 4.640 -0.001 0.000 0.221 634 D C -0.274 176.010 176.300 -0.028 0.000 1.133 634 D CA -0.032 53.954 54.000 -0.022 0.000 0.831 634 D CB 0.067 40.854 40.800 -0.021 0.000 0.962 634 D HN 0.133 nan 8.370 nan 0.000 0.502 635 N N 0.209 118.877 118.700 -0.053 0.000 2.747 635 N HA -0.144 4.596 4.740 -0.001 0.000 0.249 635 N C -0.447 175.002 175.510 -0.101 0.000 1.107 635 N CA 0.292 53.294 53.050 -0.080 0.000 0.707 635 N CB -1.481 37.013 38.487 0.012 0.000 1.054 635 N HN 0.118 nan 8.380 nan 0.000 0.555 636 V N 1.506 121.358 119.914 -0.104 0.000 2.465 636 V HA 0.283 4.402 4.120 -0.001 0.000 0.279 636 V C 0.973 176.998 176.094 -0.116 0.000 1.045 636 V CA -0.389 61.860 62.300 -0.084 0.000 0.938 636 V CB 1.528 33.312 31.823 -0.065 0.000 0.986 636 V HN 0.085 nan 8.190 nan 0.000 0.467 637 M N 5.142 124.688 119.600 -0.091 0.000 2.146 637 M HA 0.394 4.873 4.480 -0.001 0.000 0.352 637 M C -0.234 176.030 176.300 -0.061 0.000 1.343 637 M CA 0.223 55.467 55.300 -0.093 0.000 1.115 637 M CB 0.046 32.611 32.600 -0.060 0.000 1.657 637 M HN 0.536 nan 8.290 nan 0.000 0.471 638 K N 3.904 124.270 120.400 -0.056 0.000 2.463 638 K HA 0.587 4.907 4.320 -0.001 0.000 0.255 638 K C -0.718 175.895 176.600 0.022 0.000 0.942 638 K CA -0.508 55.768 56.287 -0.018 0.000 0.814 638 K CB 2.121 34.613 32.500 -0.013 0.000 1.122 638 K HN 0.593 nan 8.250 nan 0.000 0.425 639 I N 2.597 123.191 120.570 0.041 0.000 2.634 639 I HA 0.165 4.334 4.170 -0.001 0.000 0.284 639 I C 0.451 176.744 176.117 0.293 0.000 1.124 639 I CA 0.074 61.448 61.300 0.124 0.000 1.417 639 I CB 1.015 39.068 38.000 0.088 0.000 1.396 639 I HN 0.645 nan 8.210 nan 0.000 0.571 640 A N 3.415 126.424 122.820 0.315 0.000 2.387 640 A HA 0.552 4.871 4.320 -0.001 0.000 0.298 640 A C -0.221 177.490 177.584 0.212 0.000 1.165 640 A CA -0.535 51.656 52.037 0.256 0.000 0.814 640 A CB 0.799 19.859 19.000 0.100 0.000 1.357 640 A HN 0.777 nan 8.150 nan 0.000 0.443 641 D N -0.969 119.363 120.400 -0.113 0.000 2.701 641 D HA -0.207 4.432 4.640 -0.001 0.000 0.235 641 D C 0.193 176.191 176.300 -0.503 0.000 1.155 641 D CA 1.850 55.688 54.000 -0.270 0.000 0.649 641 D CB -1.533 39.206 40.800 -0.102 0.000 1.050 641 D HN 0.661 nan 8.370 nan 0.000 0.425 642 F N -2.563 117.156 119.950 -0.386 0.000 2.746 642 F HA 0.395 4.905 4.527 -0.028 0.000 0.297 642 F C 1.900 177.505 175.800 -0.324 0.000 1.113 642 F CA 0.179 57.844 58.000 -0.559 0.000 1.367 642 F CB 0.010 38.892 39.000 -0.197 0.000 1.111 642 F HN -0.002 nan 8.300 nan 0.000 0.590 643 G N 1.339 109.719 108.800 -0.701 0.000 3.690 643 G HA2 0.351 4.310 3.960 -0.001 0.000 0.283 643 G HA3 0.351 4.310 3.960 -0.001 0.000 0.283 643 G C -0.183 174.528 174.900 -0.315 0.000 1.057 643 G CA -0.147 44.713 45.100 -0.400 0.000 0.821 643 G HN 0.070 nan 8.290 nan 0.000 0.526 644 L N 1.628 122.662 121.223 -0.315 0.000 2.439 644 L HA 0.540 4.879 4.340 -0.001 0.000 0.269 644 L C 0.919 177.676 176.870 -0.188 0.000 1.179 644 L CA -0.367 54.331 54.840 -0.237 0.000 0.828 644 L CB 1.080 43.005 42.059 -0.224 0.000 1.106 644 L HN 0.136 nan 8.230 nan 0.000 0.467 645 A N 4.004 126.729 122.820 -0.159 0.000 2.363 645 A HA 0.400 4.719 4.320 -0.001 0.000 0.270 645 A C 0.329 177.829 177.584 -0.141 0.000 1.121 645 A CA -0.455 51.499 52.037 -0.138 0.000 0.800 645 A CB 0.030 18.957 19.000 -0.121 0.000 1.052 645 A HN 0.720 nan 8.150 nan 0.000 0.493 646 R N 1.834 122.247 120.500 -0.145 0.000 2.543 646 R HA 0.087 4.426 4.340 -0.001 0.000 0.277 646 R C -0.617 175.602 176.300 -0.135 0.000 1.074 646 R CA -0.407 55.599 56.100 -0.157 0.000 1.076 646 R CB 0.459 30.659 30.300 -0.167 0.000 0.993 646 R HN 0.811 nan 8.270 nan 0.000 0.459 647 D N 3.878 124.203 120.400 -0.124 0.000 2.350 647 D HA 0.008 4.648 4.640 -0.001 0.000 0.249 647 D C 1.140 177.346 176.300 -0.156 0.000 1.119 647 D CA -0.172 53.764 54.000 -0.106 0.000 0.886 647 D CB 0.856 41.625 40.800 -0.051 0.000 1.195 647 D HN 0.624 nan 8.370 nan 0.000 0.437 648 I N 0.534 120.955 120.570 -0.248 0.000 3.735 648 I HA 0.128 4.297 4.170 -0.001 0.000 0.310 648 I C 0.184 176.039 176.117 -0.436 0.000 1.270 648 I CA -0.083 61.015 61.300 -0.336 0.000 1.207 648 I CB -0.040 37.740 38.000 -0.366 0.000 1.013 648 I HN 0.112 nan 8.210 nan 0.000 0.452 649 H N 1.106 120.109 119.070 -0.112 0.000 2.457 649 H HA 0.399 4.956 4.556 0.001 0.000 0.335 649 H C -0.475 174.791 175.328 -0.103 0.000 1.115 649 H CA -0.746 55.252 56.048 -0.085 0.000 1.219 649 H CB 0.811 30.562 29.762 -0.018 0.000 1.471 649 H HN 0.200 nan 8.280 nan 0.000 0.491 650 H N 1.545 120.669 119.070 0.090 0.000 3.064 650 H HA -0.020 4.536 4.556 0.001 0.000 0.329 650 H C 1.060 176.365 175.328 -0.040 0.000 1.020 650 H CA 0.154 56.211 56.048 0.015 0.000 1.402 650 H CB 0.197 29.974 29.762 0.025 0.000 1.379 650 H HN 0.500 nan 8.280 nan 0.000 0.594 651 I N -0.833 119.712 120.570 -0.041 0.000 3.138 651 I HA 0.198 4.367 4.170 -0.001 0.000 0.288 651 I C 0.136 176.091 176.117 -0.270 0.000 1.148 651 I CA -0.426 60.772 61.300 -0.169 0.000 1.315 651 I CB 0.732 38.568 38.000 -0.274 0.000 1.426 651 I HN 0.478 nan 8.210 nan 0.000 0.615 652 D N 0.954 121.221 120.400 -0.221 0.000 2.464 652 D HA 0.310 4.950 4.640 -0.001 0.000 0.243 652 D C 0.135 176.352 176.300 -0.139 0.000 1.104 652 D CA -0.524 53.388 54.000 -0.146 0.000 0.883 652 D CB 0.417 41.215 40.800 -0.003 0.000 1.050 652 D HN 0.490 nan 8.370 nan 0.000 0.524 653 Y N 1.624 121.882 120.300 -0.071 0.000 2.538 653 Y HA -0.174 4.376 4.550 -0.000 0.000 0.287 653 Y C 1.074 177.024 175.900 0.083 0.000 1.157 653 Y CA 0.953 59.042 58.100 -0.018 0.000 1.338 653 Y CB -0.594 37.870 38.460 0.007 0.000 0.970 653 Y HN 0.621 nan 8.280 nan 0.000 0.564 654 Y N -0.379 120.048 120.300 0.212 0.000 2.503 654 Y HA 0.085 4.635 4.550 -0.001 0.000 0.278 654 Y C 1.066 177.023 175.900 0.096 0.000 1.111 654 Y CA -0.618 57.563 58.100 0.135 0.000 1.270 654 Y CB 0.213 38.733 38.460 0.099 0.000 1.063 654 Y HN -0.168 nan 8.280 nan 0.000 0.548 655 K N 2.455 122.986 120.400 0.218 0.000 2.489 655 K HA -0.001 4.319 4.320 -0.001 0.000 0.278 655 K C -0.164 176.511 176.600 0.126 0.000 1.000 655 K CA 0.422 56.791 56.287 0.135 0.000 1.012 655 K CB 0.610 33.156 32.500 0.076 0.000 0.903 655 K HN 0.010 nan 8.250 nan 0.000 0.485 656 K N 1.651 122.112 120.400 0.102 0.000 2.259 656 K HA 0.173 4.492 4.320 -0.001 0.000 0.249 656 K C -0.247 176.390 176.600 0.062 0.000 0.942 656 K CA -0.640 55.703 56.287 0.093 0.000 0.816 656 K CB 1.352 33.907 32.500 0.092 0.000 1.155 656 K HN 0.696 nan 8.250 nan 0.000 0.428 657 T N -0.147 114.438 114.554 0.051 0.000 2.766 657 T HA 0.026 4.376 4.350 -0.001 0.000 0.295 657 T C 1.151 175.867 174.700 0.028 0.000 1.024 657 T CA -0.239 61.877 62.100 0.026 0.000 1.018 657 T CB 0.822 69.693 68.868 0.005 0.000 1.002 657 T HN 0.594 nan 8.240 nan 0.000 0.532 658 T N 1.350 115.913 114.554 0.017 0.000 2.929 658 T HA -0.078 4.272 4.350 -0.001 0.000 0.271 658 T C 1.467 176.181 174.700 0.023 0.000 1.085 658 T CA 1.431 63.542 62.100 0.019 0.000 1.125 658 T CB -0.479 68.396 68.868 0.011 0.000 0.874 658 T HN 0.658 nan 8.240 nan 0.000 0.494 659 N N 0.424 119.137 118.700 0.021 0.000 2.461 659 N HA 0.259 4.998 4.740 -0.001 0.000 0.188 659 N C 1.257 176.793 175.510 0.044 0.000 1.134 659 N CA 0.573 53.639 53.050 0.027 0.000 0.878 659 N CB 0.069 38.565 38.487 0.015 0.000 0.972 659 N HN 0.446 nan 8.380 nan 0.000 0.456 660 G N 0.681 109.511 108.800 0.050 0.000 2.137 660 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.237 660 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.237 660 G C 0.039 174.996 174.900 0.095 0.000 1.002 660 G CA -0.004 45.137 45.100 0.069 0.000 0.702 660 G HN 0.479 nan 8.290 nan 0.000 0.515 661 R N -0.270 120.281 120.500 0.086 0.000 2.428 661 R HA 0.712 5.051 4.340 -0.001 0.000 0.294 661 R C -0.132 176.255 176.300 0.146 0.000 1.000 661 R CA -0.919 55.252 56.100 0.119 0.000 0.960 661 R CB 0.480 30.796 30.300 0.026 0.000 1.076 661 R HN 0.164 nan 8.270 nan 0.000 0.475 662 L N 6.774 128.152 121.223 0.259 0.000 2.277 662 L HA 0.355 4.694 4.340 -0.001 0.000 0.284 662 L C -1.787 175.309 176.870 0.377 0.000 1.028 662 L CA -2.126 52.881 54.840 0.277 0.000 0.835 662 L CB 1.988 44.215 42.059 0.279 0.000 1.215 662 L HN 0.564 nan 8.230 nan 0.000 0.425 663 P HA -0.175 nan 4.420 nan 0.000 0.221 663 P C 1.701 179.232 177.300 0.385 0.000 1.145 663 P CA 0.819 64.073 63.100 0.256 0.000 0.795 663 P CB 0.141 31.917 31.700 0.128 0.000 0.775 664 V N -1.893 118.209 119.914 0.313 0.000 2.594 664 V HA -0.224 3.895 4.120 -0.001 0.000 0.253 664 V C 1.744 177.952 176.094 0.190 0.000 1.069 664 V CA 1.583 64.025 62.300 0.235 0.000 1.082 664 V CB -1.457 30.509 31.823 0.238 0.000 0.680 664 V HN 0.126 nan 8.190 nan 0.000 0.469 665 K N -0.901 119.674 120.400 0.291 0.000 2.439 665 K HA 0.007 4.326 4.320 -0.001 0.000 0.197 665 K C 1.742 178.348 176.600 0.010 0.000 1.041 665 K CA 1.298 57.601 56.287 0.026 0.000 0.970 665 K CB -0.125 32.289 32.500 -0.144 0.000 0.773 665 K HN 0.628 nan 8.250 nan 0.000 0.479 666 W N 0.553 121.982 121.300 0.215 0.000 3.107 666 W HA 0.245 4.905 4.660 -0.000 0.000 0.293 666 W C 0.299 177.013 176.519 0.325 0.000 1.239 666 W CA -0.458 57.070 57.345 0.304 0.000 1.653 666 W CB 0.246 29.856 29.460 0.250 0.000 1.068 666 W HN 0.001 nan 8.180 nan 0.000 0.615 667 M N 0.876 120.677 119.600 0.335 0.000 2.228 667 M HA 0.271 4.750 4.480 -0.001 0.000 0.351 667 M C 0.656 176.734 176.300 -0.370 0.000 1.233 667 M CA -0.007 55.327 55.300 0.057 0.000 1.129 667 M CB 0.859 33.442 32.600 -0.030 0.000 1.604 667 M HN -0.257 nan 8.290 nan 0.000 0.457 668 A N 4.846 127.269 122.820 -0.661 0.000 2.366 668 A HA 0.328 4.647 4.320 -0.001 0.000 0.249 668 A C -1.823 175.130 177.584 -1.052 0.000 1.084 668 A CA -1.337 49.845 52.037 -1.426 0.000 0.794 668 A CB -0.318 18.180 19.000 -0.836 0.000 1.034 668 A HN 0.624 nan 8.150 nan 0.000 0.491 669 P HA -0.242 nan 4.420 nan 0.000 0.216 669 P C 1.378 178.367 177.300 -0.518 0.000 1.157 669 P CA 1.864 64.516 63.100 -0.746 0.000 0.880 669 P CB 0.074 31.524 31.700 -0.416 0.000 0.791 670 E N 0.048 120.028 120.200 -0.367 0.000 2.150 670 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 670 E C 1.826 178.229 176.600 -0.328 0.000 0.985 670 E CA 1.700 57.960 56.400 -0.233 0.000 0.814 670 E CB -1.176 28.424 29.700 -0.166 0.000 0.752 670 E HN 0.170 nan 8.360 nan 0.000 0.466 671 A N 0.897 123.426 122.820 -0.485 0.000 2.067 671 A HA 0.057 4.376 4.320 -0.001 0.000 0.217 671 A C 2.123 179.385 177.584 -0.538 0.000 1.156 671 A CA 0.845 52.481 52.037 -0.668 0.000 0.683 671 A CB -0.316 18.170 19.000 -0.857 0.000 0.808 671 A HN 0.264 nan 8.150 nan 0.000 0.455 672 L N -2.105 118.779 121.223 -0.565 0.000 2.168 672 L HA 0.274 4.613 4.340 -0.001 0.000 0.203 672 L C 1.917 178.470 176.870 -0.528 0.000 1.078 672 L CA 1.610 56.102 54.840 -0.581 0.000 0.780 672 L CB -0.448 41.009 42.059 -1.003 0.000 0.939 672 L HN 0.398 nan 8.230 nan 0.000 0.451 673 F N -0.997 118.761 119.950 -0.320 0.000 2.374 673 F HA 0.045 4.572 4.527 -0.000 0.000 0.291 673 F C 1.662 177.380 175.800 -0.136 0.000 1.084 673 F CA 0.367 58.200 58.000 -0.279 0.000 1.413 673 F CB 0.119 38.942 39.000 -0.294 0.000 1.099 673 F HN 0.027 nan 8.300 nan 0.000 0.534 674 D N -0.438 119.976 120.400 0.023 0.000 2.398 674 D HA 0.076 4.715 4.640 -0.001 0.000 0.210 674 D C 0.268 176.550 176.300 -0.029 0.000 1.094 674 D CA 0.214 54.218 54.000 0.006 0.000 0.839 674 D CB 0.319 41.110 40.800 -0.015 0.000 0.963 674 D HN -0.064 nan 8.370 nan 0.000 0.506 675 R N 0.418 120.865 120.500 -0.089 0.000 3.525 675 R HA -0.172 4.167 4.340 -0.001 0.000 0.276 675 R C -0.303 175.904 176.300 -0.154 0.000 1.116 675 R CA 0.360 56.392 56.100 -0.113 0.000 0.745 675 R CB -2.721 27.598 30.300 0.031 0.000 1.185 675 R HN 0.345 nan 8.270 nan 0.000 0.454 676 I N 1.271 121.687 120.570 -0.256 0.000 2.312 676 I HA 0.211 4.380 4.170 -0.001 0.000 0.290 676 I C 0.206 176.142 176.117 -0.301 0.000 1.008 676 I CA -0.565 60.627 61.300 -0.180 0.000 1.226 676 I CB 0.629 38.558 38.000 -0.119 0.000 1.371 676 I HN -0.083 nan 8.210 nan 0.000 0.468 677 Y N 4.794 125.070 120.300 -0.040 0.000 2.331 677 Y HA 0.514 5.065 4.550 0.001 0.000 0.338 677 Y C 0.706 176.578 175.900 -0.047 0.000 0.992 677 Y CA -0.406 57.676 58.100 -0.030 0.000 1.121 677 Y CB 1.965 40.413 38.460 -0.021 0.000 1.184 677 Y HN 0.582 nan 8.280 nan 0.000 0.469 678 T N -2.839 111.782 114.554 0.111 0.000 2.681 678 T HA 0.244 4.593 4.350 -0.001 0.000 0.296 678 T C 0.409 175.142 174.700 0.056 0.000 1.157 678 T CA -0.772 61.325 62.100 -0.004 0.000 1.025 678 T CB 1.109 69.976 68.868 -0.001 0.000 1.441 678 T HN 0.608 nan 8.240 nan 0.000 0.504 679 H N 0.058 119.213 119.070 0.141 0.000 2.421 679 H HA -0.011 4.536 4.556 -0.014 0.000 0.298 679 H C 2.121 177.526 175.328 0.128 0.000 1.087 679 H CA 1.903 58.062 56.048 0.186 0.000 1.330 679 H CB -0.134 29.719 29.762 0.152 0.000 1.388 679 H HN 0.577 nan 8.280 nan 0.000 0.526 680 Q N 0.444 120.353 119.800 0.182 0.000 2.084 680 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 680 Q C 2.587 178.691 176.000 0.173 0.000 0.978 680 Q CA 1.859 57.729 55.803 0.111 0.000 0.844 680 Q CB -0.075 28.712 28.738 0.081 0.000 0.898 680 Q HN 0.494 nan 8.270 nan 0.000 0.426 681 S N 0.306 116.108 115.700 0.171 0.000 2.402 681 S HA -0.158 4.311 4.470 -0.001 0.000 0.229 681 S C 1.294 176.105 174.600 0.352 0.000 1.021 681 S CA 1.246 59.561 58.200 0.190 0.000 0.974 681 S CB -0.198 63.042 63.200 0.066 0.000 0.800 681 S HN 0.210 nan 8.310 nan 0.000 0.484 682 D N 1.448 122.077 120.400 0.381 0.000 2.144 682 D HA 0.017 4.656 4.640 -0.001 0.000 0.200 682 D C 2.011 178.641 176.300 0.550 0.000 0.978 682 D CA 0.676 54.982 54.000 0.510 0.000 0.833 682 D CB -0.373 40.800 40.800 0.621 0.000 0.961 682 D HN 0.309 nan 8.370 nan 0.000 0.470 683 V N 0.880 120.948 119.914 0.257 0.000 2.490 683 V HA -0.182 3.937 4.120 -0.001 0.000 0.250 683 V C 2.115 178.420 176.094 0.352 0.000 1.061 683 V CA 1.099 63.416 62.300 0.028 0.000 1.064 683 V CB -0.366 31.303 31.823 -0.257 0.000 0.670 683 V HN 0.408 nan 8.190 nan 0.000 0.461 684 W N 1.092 122.542 121.300 0.250 0.000 2.354 684 W HA -0.189 4.469 4.660 -0.003 0.000 0.315 684 W C 2.478 179.275 176.519 0.463 0.000 1.206 684 W CA 1.992 59.557 57.345 0.366 0.000 1.290 684 W CB -0.613 29.016 29.460 0.282 0.000 1.152 684 W HN 0.323 nan 8.180 nan 0.000 0.489 685 S N 0.877 117.043 115.700 0.776 0.000 2.383 685 S HA -0.253 4.216 4.470 -0.001 0.000 0.229 685 S C 1.556 176.502 174.600 0.577 0.000 1.030 685 S CA 1.703 60.321 58.200 0.696 0.000 1.002 685 S CB -1.055 62.512 63.200 0.612 0.000 0.829 685 S HN 0.325 nan 8.310 nan 0.000 0.467 686 F N 2.451 122.639 119.950 0.396 0.000 2.269 686 F HA 0.037 4.565 4.527 0.001 0.000 0.301 686 F C 2.160 178.093 175.800 0.222 0.000 1.082 686 F CA 0.947 59.138 58.000 0.318 0.000 1.360 686 F CB -0.746 38.480 39.000 0.377 0.000 1.041 686 F HN 0.214 nan 8.300 nan 0.000 0.512 687 G N -0.440 108.478 108.800 0.197 0.000 2.403 687 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.216 687 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.216 687 G C 1.681 176.701 174.900 0.200 0.000 1.154 687 G CA 1.023 46.037 45.100 -0.145 0.000 0.784 687 G HN 0.308 nan 8.290 nan 0.000 0.538 688 V N 0.763 120.964 119.914 0.478 0.000 2.453 688 V HA -0.044 4.075 4.120 -0.001 0.000 0.247 688 V C 2.616 178.914 176.094 0.339 0.000 1.048 688 V CA 1.342 63.870 62.300 0.380 0.000 1.049 688 V CB -0.331 31.513 31.823 0.035 0.000 0.672 688 V HN 0.389 nan 8.190 nan 0.000 0.457 689 L N -0.569 120.820 121.223 0.278 0.000 2.046 689 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 689 L C 2.352 179.207 176.870 -0.024 0.000 1.077 689 L CA 1.649 56.594 54.840 0.174 0.000 0.747 689 L CB -0.182 41.911 42.059 0.056 0.000 0.896 689 L HN 0.231 nan 8.230 nan 0.000 0.432 690 L N -1.442 119.668 121.223 -0.188 0.000 2.042 690 L HA -0.280 4.060 4.340 -0.001 0.000 0.210 690 L C 2.357 179.283 176.870 0.092 0.000 1.076 690 L CA 1.876 56.613 54.840 -0.172 0.000 0.749 690 L CB -0.662 41.328 42.059 -0.114 0.000 0.893 690 L HN 0.519 nan 8.230 nan 0.000 0.432 691 W N 1.296 122.649 121.300 0.089 0.000 2.358 691 W HA -0.208 4.450 4.660 -0.002 0.000 0.303 691 W C 2.441 179.023 176.519 0.105 0.000 1.208 691 W CA 1.768 59.227 57.345 0.189 0.000 1.274 691 W CB -0.028 29.580 29.460 0.246 0.000 1.138 691 W HN 0.106 nan 8.180 nan 0.000 0.515 692 E N -0.010 120.346 120.200 0.260 0.000 2.077 692 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 692 E C 2.137 178.664 176.600 -0.122 0.000 0.989 692 E CA 1.830 58.289 56.400 0.099 0.000 0.800 692 E CB -0.521 29.328 29.700 0.248 0.000 0.746 692 E HN 0.358 nan 8.360 nan 0.000 0.452 693 I N 0.335 120.767 120.570 -0.230 0.000 2.127 693 I HA -0.270 3.899 4.170 -0.001 0.000 0.241 693 I C 1.803 177.638 176.117 -0.470 0.000 1.075 693 I CA 1.384 62.428 61.300 -0.427 0.000 1.334 693 I CB -0.279 37.288 38.000 -0.722 0.000 1.040 693 I HN 0.062 nan 8.210 nan 0.000 0.405 694 F N 0.406 120.287 119.950 -0.115 0.000 2.802 694 F HA -0.056 4.470 4.527 -0.001 0.000 0.300 694 F C 2.039 177.767 175.800 -0.120 0.000 1.168 694 F CA 0.696 58.635 58.000 -0.101 0.000 1.433 694 F CB -0.449 38.492 39.000 -0.098 0.000 1.115 694 F HN 0.152 nan 8.300 nan 0.000 0.582 695 T N -3.306 111.149 114.554 -0.165 0.000 3.084 695 T HA 0.254 4.603 4.350 -0.001 0.000 0.270 695 T C 0.581 175.198 174.700 -0.137 0.000 1.008 695 T CA -0.240 61.739 62.100 -0.202 0.000 0.900 695 T CB -0.430 68.034 68.868 -0.673 0.000 1.084 695 T HN 0.150 nan 8.240 nan 0.000 0.538 696 L N 1.341 122.433 121.223 -0.218 0.000 3.795 696 L HA -0.192 4.148 4.340 -0.001 0.000 0.489 696 L C 1.143 177.910 176.870 -0.171 0.000 1.259 696 L CA 0.620 55.294 54.840 -0.277 0.000 0.765 696 L CB -2.087 39.659 42.059 -0.521 0.000 1.519 696 L HN 0.793 nan 8.230 nan 0.000 0.842 697 G N -0.720 108.019 108.800 -0.102 0.000 2.171 697 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.238 697 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.238 697 G C 0.564 175.473 174.900 0.014 0.000 1.039 697 G CA 0.092 45.179 45.100 -0.021 0.000 0.759 697 G HN 1.077 nan 8.290 nan 0.000 0.501 698 G N -0.440 108.348 108.800 -0.020 0.000 2.606 698 G HA2 0.525 4.485 3.960 -0.001 0.000 0.252 698 G HA3 0.525 4.485 3.960 -0.001 0.000 0.252 698 G C 0.262 175.339 174.900 0.295 0.000 1.206 698 G CA 0.539 45.659 45.100 0.033 0.000 0.861 698 G HN 0.848 nan 8.290 nan 0.000 0.561 699 S N 1.780 117.701 115.700 0.367 0.000 2.442 699 S HA 0.435 4.904 4.470 -0.001 0.000 0.297 699 S C -2.281 172.525 174.600 0.344 0.000 1.131 699 S CA -0.715 57.695 58.200 0.351 0.000 1.092 699 S CB 1.749 65.091 63.200 0.236 0.000 0.998 699 S HN 0.357 nan 8.310 nan 0.000 0.478 700 P HA 0.075 nan 4.420 nan 0.000 0.266 700 P C -0.886 176.256 177.300 -0.263 0.000 1.195 700 P CA 0.028 62.836 63.100 -0.486 0.000 0.768 700 P CB -0.118 31.200 31.700 -0.638 0.000 0.838 701 Y N 0.626 120.597 120.300 -0.548 0.000 2.976 701 Y HA -0.185 4.364 4.550 -0.002 0.000 0.184 701 Y C -1.512 174.311 175.900 -0.128 0.000 1.493 701 Y CA -0.550 57.363 58.100 -0.312 0.000 0.851 701 Y CB -2.165 36.141 38.460 -0.257 0.000 1.355 701 Y HN 0.375 nan 8.280 nan 0.000 0.382 702 P HA 0.225 nan 4.420 nan 0.000 0.271 702 P C 1.077 178.425 177.300 0.080 0.000 1.216 702 P CA 1.122 64.276 63.100 0.090 0.000 0.771 702 P CB 1.526 33.302 31.700 0.128 0.000 0.864 703 G N 1.724 110.572 108.800 0.079 0.000 2.179 703 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.257 703 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.257 703 G C -0.125 174.810 174.900 0.059 0.000 1.010 703 G CA -0.021 45.117 45.100 0.063 0.000 0.736 703 G HN 0.535 nan 8.290 nan 0.000 0.513 704 V N 1.303 121.258 119.914 0.069 0.000 2.350 704 V HA 0.414 4.534 4.120 -0.001 0.000 0.285 704 V C -1.481 174.638 176.094 0.043 0.000 1.014 704 V CA -1.645 60.691 62.300 0.061 0.000 0.831 704 V CB 1.630 33.505 31.823 0.087 0.000 1.000 704 V HN 0.140 nan 8.190 nan 0.000 0.433 705 P HA 0.113 nan 4.420 nan 0.000 0.267 705 P C 1.168 178.479 177.300 0.019 0.000 1.200 705 P CA -0.076 63.032 63.100 0.014 0.000 0.772 705 P CB 0.878 32.574 31.700 -0.008 0.000 0.855 706 V N 1.725 121.663 119.914 0.039 0.000 2.282 706 V HA -0.269 3.850 4.120 -0.001 0.000 0.249 706 V C 2.272 178.390 176.094 0.040 0.000 1.057 706 V CA 2.339 64.699 62.300 0.101 0.000 1.032 706 V CB -0.978 30.969 31.823 0.207 0.000 0.645 706 V HN 0.642 nan 8.190 nan 0.000 0.447 707 E N 0.265 120.434 120.200 -0.053 0.000 2.110 707 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 707 E C 2.138 178.645 176.600 -0.155 0.000 0.988 707 E CA 1.291 57.547 56.400 -0.240 0.000 0.804 707 E CB -0.197 29.410 29.700 -0.155 0.000 0.745 707 E HN 0.574 nan 8.360 nan 0.000 0.458 708 E N 0.063 120.239 120.200 -0.040 0.000 2.150 708 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 708 E C 2.081 178.719 176.600 0.064 0.000 0.985 708 E CA 0.458 56.863 56.400 0.009 0.000 0.814 708 E CB -0.423 29.285 29.700 0.014 0.000 0.752 708 E HN 0.272 nan 8.360 nan 0.000 0.466 709 L N 0.384 121.653 121.223 0.078 0.000 2.081 709 L HA -0.162 4.177 4.340 -0.001 0.000 0.212 709 L C 2.095 179.094 176.870 0.214 0.000 1.080 709 L CA 1.491 56.363 54.840 0.054 0.000 0.754 709 L CB -0.625 41.425 42.059 -0.015 0.000 0.893 709 L HN 0.031 nan 8.230 nan 0.000 0.433 710 F N -0.143 119.816 119.950 0.015 0.000 2.046 710 F HA -0.312 4.215 4.527 -0.000 0.000 0.297 710 F C 2.660 178.537 175.800 0.129 0.000 1.123 710 F CA 1.630 59.756 58.000 0.210 0.000 1.199 710 F CB -0.462 38.647 39.000 0.182 0.000 0.972 710 F HN 0.067 nan 8.300 nan 0.000 0.474 711 K N 1.152 121.683 120.400 0.218 0.000 1.991 711 K HA -0.204 4.116 4.320 -0.001 0.000 0.212 711 K C 2.010 178.602 176.600 -0.013 0.000 1.049 711 K CA 1.571 57.887 56.287 0.049 0.000 0.932 711 K CB -0.483 32.028 32.500 0.018 0.000 0.717 711 K HN 0.235 nan 8.250 nan 0.000 0.441 712 L N 1.067 122.295 121.223 0.008 0.000 1.997 712 L HA -0.272 4.068 4.340 -0.001 0.000 0.216 712 L C 2.643 179.466 176.870 -0.078 0.000 1.074 712 L CA 1.509 56.325 54.840 -0.040 0.000 0.763 712 L CB -0.682 41.428 42.059 0.085 0.000 0.890 712 L HN 0.291 nan 8.230 nan 0.000 0.434 713 L N -0.403 120.830 121.223 0.016 0.000 2.079 713 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 713 L C 2.696 179.597 176.870 0.051 0.000 1.081 713 L CA 1.442 56.312 54.840 0.051 0.000 0.752 713 L CB -0.444 41.622 42.059 0.012 0.000 0.896 713 L HN 0.268 nan 8.230 nan 0.000 0.433 714 K N -0.381 120.040 120.400 0.035 0.000 2.097 714 K HA -0.141 4.178 4.320 -0.001 0.000 0.205 714 K C 1.831 178.369 176.600 -0.103 0.000 1.050 714 K CA 0.910 57.173 56.287 -0.041 0.000 0.938 714 K CB -0.045 32.371 32.500 -0.140 0.000 0.718 714 K HN 0.255 nan 8.250 nan 0.000 0.442 715 E N -0.275 119.795 120.200 -0.217 0.000 2.409 715 E HA -0.078 4.272 4.350 -0.001 0.000 0.198 715 E C 1.150 177.612 176.600 -0.231 0.000 1.024 715 E CA 0.923 57.111 56.400 -0.354 0.000 0.861 715 E CB 0.071 29.248 29.700 -0.872 0.000 0.788 715 E HN 0.534 nan 8.360 nan 0.000 0.521 716 G N 1.617 110.359 108.800 -0.098 0.000 2.132 716 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.234 716 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.234 716 G C -0.137 174.871 174.900 0.180 0.000 0.989 716 G CA 0.207 45.342 45.100 0.059 0.000 0.676 716 G HN 0.478 nan 8.290 nan 0.000 0.522 717 H N 0.362 119.473 119.070 0.067 0.000 2.582 717 H HA 0.627 5.183 4.556 -0.001 0.000 0.345 717 H C 0.663 176.021 175.328 0.051 0.000 1.104 717 H CA -0.515 55.567 56.048 0.057 0.000 1.390 717 H CB 0.727 30.522 29.762 0.054 0.000 1.461 717 H HN 0.106 nan 8.280 nan 0.000 0.551 718 R N 1.780 122.364 120.500 0.139 0.000 2.867 718 R HA 0.329 4.668 4.340 -0.001 0.000 0.268 718 R C -0.380 175.860 176.300 -0.100 0.000 1.014 718 R CA -1.097 54.982 56.100 -0.034 0.000 0.946 718 R CB 1.716 32.062 30.300 0.077 0.000 1.208 718 R HN 0.589 nan 8.270 nan 0.000 0.477 719 M N 1.266 120.624 119.600 -0.403 0.000 2.245 719 M HA 0.091 4.571 4.480 -0.001 0.000 0.330 719 M C 0.049 176.422 176.300 0.121 0.000 1.098 719 M CA 0.412 55.498 55.300 -0.357 0.000 1.172 719 M CB 0.355 32.378 32.600 -0.962 0.000 1.467 719 M HN 0.214 nan 8.290 nan 0.000 0.454 720 D N 2.038 122.508 120.400 0.116 0.000 2.344 720 D HA 0.101 4.741 4.640 -0.001 0.000 0.244 720 D C -0.190 176.136 176.300 0.044 0.000 1.134 720 D CA -0.140 53.927 54.000 0.113 0.000 0.930 720 D CB 0.750 41.570 40.800 0.032 0.000 1.175 720 D HN 0.398 nan 8.370 nan 0.000 0.437 721 K N 1.652 121.699 120.400 -0.588 0.000 2.451 721 K HA 0.115 4.434 4.320 -0.001 0.000 0.280 721 K C -2.337 174.094 176.600 -0.282 0.000 1.020 721 K CA -0.980 54.771 56.287 -0.894 0.000 1.008 721 K CB 0.256 31.912 32.500 -1.407 0.000 0.917 721 K HN 0.052 nan 8.250 nan 0.000 0.478 722 P HA 0.035 nan 4.420 nan 0.000 0.272 722 P C -0.983 176.204 177.300 -0.188 0.000 1.223 722 P CA -0.232 62.761 63.100 -0.177 0.000 0.784 722 P CB 0.892 32.417 31.700 -0.291 0.000 0.923 723 S N 2.502 118.086 115.700 -0.194 0.000 2.568 723 S HA 0.017 4.486 4.470 -0.001 0.000 0.282 723 S C 0.705 175.174 174.600 -0.218 0.000 1.338 723 S CA -0.001 58.071 58.200 -0.214 0.000 1.045 723 S CB -0.426 62.619 63.200 -0.259 0.000 0.873 723 S HN 0.742 nan 8.310 nan 0.000 0.516 724 N N 0.183 118.779 118.700 -0.174 0.000 2.726 724 N HA -0.190 4.549 4.740 -0.001 0.000 0.253 724 N C -1.145 174.315 175.510 -0.083 0.000 1.059 724 N CA 0.593 53.576 53.050 -0.112 0.000 0.701 724 N CB -1.427 36.998 38.487 -0.104 0.000 0.899 724 N HN 0.724 nan 8.380 nan 0.000 0.548 725 C N 1.807 121.015 119.300 -0.153 0.000 2.607 725 C HA 0.585 5.044 4.460 -0.001 0.000 0.350 725 C C 0.789 175.644 174.990 -0.226 0.000 1.101 725 C CA 0.245 59.105 59.018 -0.263 0.000 1.282 725 C CB 0.368 27.932 27.740 -0.293 0.000 1.825 725 C HN 0.578 nan 8.230 nan 0.000 0.460 726 T N 3.243 117.656 114.554 -0.235 0.000 2.903 726 T HA 0.115 4.464 4.350 -0.001 0.000 0.314 726 T C 1.196 175.836 174.700 -0.100 0.000 1.078 726 T CA 0.083 62.097 62.100 -0.143 0.000 1.114 726 T CB 0.594 69.388 68.868 -0.124 0.000 0.987 726 T HN 0.764 nan 8.240 nan 0.000 0.548 727 N N 0.922 119.598 118.700 -0.040 0.000 2.244 727 N HA -0.123 4.616 4.740 -0.001 0.000 0.183 727 N C 1.754 177.273 175.510 0.016 0.000 1.016 727 N CA 1.280 54.348 53.050 0.030 0.000 0.866 727 N CB -0.281 38.223 38.487 0.028 0.000 0.980 727 N HN 0.899 nan 8.380 nan 0.000 0.430 728 E N 1.081 121.264 120.200 -0.028 0.000 2.077 728 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 728 E C 1.974 178.540 176.600 -0.058 0.000 0.989 728 E CA 0.680 57.058 56.400 -0.037 0.000 0.800 728 E CB 0.009 29.689 29.700 -0.034 0.000 0.746 728 E HN 0.271 nan 8.360 nan 0.000 0.452 729 L N -0.059 121.102 121.223 -0.103 0.000 2.156 729 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 729 L C 2.473 179.277 176.870 -0.109 0.000 1.095 729 L CA 0.843 55.589 54.840 -0.156 0.000 0.770 729 L CB -0.393 41.399 42.059 -0.445 0.000 0.914 729 L HN 0.280 nan 8.230 nan 0.000 0.439 730 Y N 0.006 120.179 120.300 -0.211 0.000 2.263 730 Y HA -0.183 4.366 4.550 -0.001 0.000 0.292 730 Y C 2.519 178.325 175.900 -0.158 0.000 1.130 730 Y CA 1.151 59.151 58.100 -0.166 0.000 1.179 730 Y CB -0.006 38.388 38.460 -0.109 0.000 0.998 730 Y HN 0.051 nan 8.280 nan 0.000 0.532 731 M N -0.460 119.011 119.600 -0.215 0.000 2.213 731 M HA -0.241 4.238 4.480 -0.001 0.000 0.263 731 M C 2.347 178.493 176.300 -0.257 0.000 1.062 731 M CA 1.531 56.674 55.300 -0.262 0.000 1.105 731 M CB -1.133 31.395 32.600 -0.121 0.000 1.385 731 M HN 0.475 nan 8.290 nan 0.000 0.417 732 M N -0.399 119.087 119.600 -0.191 0.000 2.117 732 M HA -0.232 4.247 4.480 -0.001 0.000 0.262 732 M C 2.106 178.225 176.300 -0.301 0.000 1.065 732 M CA 1.553 56.762 55.300 -0.153 0.000 1.114 732 M CB -0.050 32.523 32.600 -0.045 0.000 1.361 732 M HN 0.177 nan 8.290 nan 0.000 0.408 733 M N -0.468 118.850 119.600 -0.469 0.000 2.086 733 M HA -0.206 4.273 4.480 -0.001 0.000 0.261 733 M C 2.031 177.594 176.300 -1.229 0.000 1.067 733 M CA 1.426 56.136 55.300 -0.984 0.000 1.116 733 M CB -0.499 31.477 32.600 -1.039 0.000 1.348 733 M HN 0.175 nan 8.290 nan 0.000 0.407 734 R N 0.643 120.669 120.500 -0.791 0.000 2.096 734 R HA -0.094 4.246 4.340 -0.001 0.000 0.235 734 R C 1.518 177.682 176.300 -0.227 0.000 1.127 734 R CA 1.211 57.051 56.100 -0.434 0.000 0.968 734 R CB -1.160 28.902 30.300 -0.397 0.000 0.861 734 R HN 0.457 nan 8.270 nan 0.000 0.440 735 D N -0.030 120.245 120.400 -0.210 0.000 2.178 735 D HA -0.092 4.547 4.640 -0.001 0.000 0.202 735 D C 1.840 178.129 176.300 -0.018 0.000 0.974 735 D CA 0.839 54.816 54.000 -0.040 0.000 0.841 735 D CB -0.223 40.547 40.800 -0.050 0.000 0.953 735 D HN 0.161 nan 8.370 nan 0.000 0.478 736 C N 0.215 119.405 119.300 -0.184 0.000 2.450 736 C HA -0.077 4.382 4.460 -0.001 0.000 0.279 736 C C 1.673 176.676 174.990 0.022 0.000 1.335 736 C CA -0.263 58.688 59.018 -0.112 0.000 1.749 736 C CB -0.873 26.727 27.740 -0.232 0.000 1.963 736 C HN 0.426 nan 8.230 nan 0.000 0.501 737 W N 0.619 121.764 121.300 -0.259 0.000 3.391 737 W HA 0.293 4.952 4.660 -0.003 0.000 0.372 737 W C 0.816 177.347 176.519 0.021 0.000 1.171 737 W CA -0.907 56.080 57.345 -0.596 0.000 1.862 737 W CB -1.861 27.089 29.460 -0.851 0.000 1.048 737 W HN 0.504 nan 8.180 nan 0.000 0.726 738 H N 0.041 119.282 119.070 0.285 0.000 2.871 738 H HA 0.252 4.807 4.556 -0.001 0.000 0.355 738 H C 1.564 177.102 175.328 0.350 0.000 1.092 738 H CA 0.894 57.091 56.048 0.248 0.000 1.420 738 H CB 1.477 31.325 29.762 0.145 0.000 1.400 738 H HN 0.067 nan 8.280 nan 0.000 0.604 739 A N 4.175 127.161 122.820 0.276 0.000 1.933 739 A HA -0.028 4.291 4.320 -0.001 0.000 0.218 739 A C 0.500 178.256 177.584 0.287 0.000 1.175 739 A CA 1.112 53.313 52.037 0.274 0.000 0.628 739 A CB -0.102 18.982 19.000 0.140 0.000 0.814 739 A HN 0.385 nan 8.150 nan 0.000 0.444 740 V N 0.556 120.728 119.914 0.431 0.000 2.364 740 V HA 0.176 4.295 4.120 -0.001 0.000 0.272 740 V C -1.644 174.530 176.094 0.134 0.000 1.036 740 V CA -1.131 61.296 62.300 0.212 0.000 0.880 740 V CB 1.079 32.985 31.823 0.138 0.000 0.991 740 V HN 0.181 nan 8.190 nan 0.000 0.460 741 P HA -0.208 nan 4.420 nan 0.000 0.216 741 P C 1.922 179.235 177.300 0.022 0.000 1.157 741 P CA 1.972 65.115 63.100 0.071 0.000 0.880 741 P CB 0.123 31.847 31.700 0.040 0.000 0.791 742 S N -1.524 114.173 115.700 -0.006 0.000 2.442 742 S HA -0.177 4.292 4.470 -0.001 0.000 0.236 742 S C 1.783 176.330 174.600 -0.089 0.000 1.007 742 S CA 0.928 59.108 58.200 -0.034 0.000 0.965 742 S CB -0.941 62.243 63.200 -0.027 0.000 0.773 742 S HN 0.099 nan 8.310 nan 0.000 0.504 743 Q N 0.801 120.498 119.800 -0.173 0.000 2.398 743 Q HA 0.264 4.604 4.340 -0.001 0.000 0.204 743 Q C 0.556 176.391 176.000 -0.275 0.000 0.932 743 Q CA 0.307 55.896 55.803 -0.358 0.000 0.916 743 Q CB -0.120 28.081 28.738 -0.896 0.000 1.024 743 Q HN 0.642 nan 8.270 nan 0.000 0.504 744 R N 1.995 122.429 120.500 -0.110 0.000 2.694 744 R HA 0.149 4.488 4.340 -0.001 0.000 0.268 744 R C -1.996 174.264 176.300 -0.066 0.000 1.061 744 R CA -1.134 54.956 56.100 -0.016 0.000 1.133 744 R CB -0.225 30.118 30.300 0.072 0.000 1.020 744 R HN 0.038 nan 8.270 nan 0.000 0.475 745 P HA 0.033 nan 4.420 nan 0.000 0.276 745 P C -0.522 176.676 177.300 -0.170 0.000 1.252 745 P CA -0.370 62.671 63.100 -0.099 0.000 0.802 745 P CB 0.833 32.485 31.700 -0.079 0.000 1.035 746 T N -2.296 112.164 114.554 -0.157 0.000 2.881 746 T HA 0.287 4.636 4.350 -0.001 0.000 0.278 746 T C 1.054 175.605 174.700 -0.248 0.000 0.982 746 T CA -0.350 61.624 62.100 -0.210 0.000 0.989 746 T CB 0.089 68.896 68.868 -0.101 0.000 1.058 746 T HN 0.083 nan 8.240 nan 0.000 0.529 747 F N 0.381 120.256 119.950 -0.124 0.000 2.216 747 F HA 0.118 4.645 4.527 -0.000 0.000 0.300 747 F C 2.542 178.253 175.800 -0.148 0.000 1.085 747 F CA 1.064 58.947 58.000 -0.196 0.000 1.326 747 F CB -0.480 38.380 39.000 -0.234 0.000 1.027 747 F HN 0.680 nan 8.300 nan 0.000 0.497 748 K N -0.105 120.324 120.400 0.048 0.000 2.032 748 K HA -0.222 4.097 4.320 -0.001 0.000 0.209 748 K C 2.160 178.773 176.600 0.022 0.000 1.048 748 K CA 1.436 57.737 56.287 0.023 0.000 0.927 748 K CB -0.096 32.407 32.500 0.004 0.000 0.712 748 K HN 0.127 nan 8.250 nan 0.000 0.441 749 Q N 0.795 120.594 119.800 -0.002 0.000 2.046 749 Q HA -0.113 4.226 4.340 -0.001 0.000 0.200 749 Q C 2.342 178.356 176.000 0.024 0.000 0.975 749 Q CA 1.377 57.183 55.803 0.004 0.000 0.836 749 Q CB -0.337 28.390 28.738 -0.019 0.000 0.896 749 Q HN 0.398 nan 8.270 nan 0.000 0.428 750 L N -0.059 121.167 121.223 0.004 0.000 2.043 750 L HA -0.217 4.123 4.340 -0.001 0.000 0.212 750 L C 2.451 179.384 176.870 0.104 0.000 1.075 750 L CA 0.950 55.813 54.840 0.039 0.000 0.752 750 L CB -0.665 41.368 42.059 -0.043 0.000 0.891 750 L HN 0.041 nan 8.230 nan 0.000 0.432 751 V N -0.315 119.653 119.914 0.090 0.000 2.427 751 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 751 V C 2.352 178.598 176.094 0.254 0.000 1.051 751 V CA 1.713 64.113 62.300 0.166 0.000 1.048 751 V CB -0.414 31.450 31.823 0.068 0.000 0.666 751 V HN 0.483 nan 8.190 nan 0.000 0.456 752 E N -0.165 120.122 120.200 0.144 0.000 2.046 752 E HA -0.189 4.161 4.350 -0.001 0.000 0.190 752 E C 1.966 178.619 176.600 0.089 0.000 0.982 752 E CA 1.372 57.839 56.400 0.110 0.000 0.800 752 E CB -0.216 29.523 29.700 0.065 0.000 0.756 752 E HN 0.600 nan 8.360 nan 0.000 0.449 753 D N 1.181 121.630 120.400 0.082 0.000 2.097 753 D HA -0.151 4.489 4.640 -0.001 0.000 0.195 753 D C 2.196 178.546 176.300 0.083 0.000 0.989 753 D CA 0.902 54.942 54.000 0.066 0.000 0.827 753 D CB -0.286 40.549 40.800 0.059 0.000 0.966 753 D HN 0.134 nan 8.370 nan 0.000 0.456 754 L N 0.644 121.956 121.223 0.149 0.000 2.079 754 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 754 L C 2.221 179.117 176.870 0.044 0.000 1.081 754 L CA 1.173 56.121 54.840 0.179 0.000 0.752 754 L CB -0.343 41.923 42.059 0.345 0.000 0.896 754 L HN -0.032 nan 8.230 nan 0.000 0.433 755 D N 0.020 120.411 120.400 -0.014 0.000 2.117 755 D HA -0.243 4.396 4.640 -0.001 0.000 0.197 755 D C 2.334 178.544 176.300 -0.149 0.000 0.987 755 D CA 1.170 54.998 54.000 -0.287 0.000 0.829 755 D CB 0.053 40.758 40.800 -0.159 0.000 0.961 755 D HN 0.081 nan 8.370 nan 0.000 0.460 756 R N 0.036 120.506 120.500 -0.050 0.000 2.092 756 R HA -0.072 4.267 4.340 -0.001 0.000 0.231 756 R C 2.325 178.609 176.300 -0.028 0.000 1.119 756 R CA 1.179 57.260 56.100 -0.032 0.000 0.970 756 R CB -0.306 29.991 30.300 -0.006 0.000 0.864 756 R HN 0.286 nan 8.270 nan 0.000 0.440 757 I N 0.428 120.991 120.570 -0.010 0.000 2.252 757 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 757 I C 2.229 178.342 176.117 -0.007 0.000 1.102 757 I CA 0.798 62.100 61.300 0.004 0.000 1.385 757 I CB -0.106 37.917 38.000 0.038 0.000 1.064 757 I HN 0.025 nan 8.210 nan 0.000 0.414 758 V N 1.163 121.055 119.914 -0.036 0.000 2.392 758 V HA -0.306 3.814 4.120 -0.001 0.000 0.249 758 V C 2.669 178.732 176.094 -0.053 0.000 1.059 758 V CA 2.048 64.317 62.300 -0.051 0.000 1.051 758 V CB -0.966 30.773 31.823 -0.142 0.000 0.658 758 V HN 0.508 nan 8.190 nan 0.000 0.455 759 A N -0.643 122.137 122.820 -0.067 0.000 2.014 759 A HA -0.025 4.294 4.320 -0.001 0.000 0.218 759 A C 2.146 179.714 177.584 -0.027 0.000 1.163 759 A CA 1.332 53.339 52.037 -0.050 0.000 0.652 759 A CB -0.309 18.658 19.000 -0.055 0.000 0.808 759 A HN 0.529 nan 8.150 nan 0.000 0.449 760 L N -0.714 120.496 121.223 -0.021 0.000 2.249 760 L HA 0.020 4.359 4.340 -0.001 0.000 0.207 760 L C 0.682 177.548 176.870 -0.006 0.000 1.090 760 L CA 0.241 55.074 54.840 -0.012 0.000 0.802 760 L CB -0.738 41.315 42.059 -0.010 0.000 0.947 760 L HN 0.125 nan 8.230 nan 0.000 0.453 761 T N 0.820 115.374 114.554 -0.000 0.000 2.928 761 T HA -0.012 4.338 4.350 -0.001 0.000 0.305 761 T C 0.487 175.193 174.700 0.010 0.000 1.035 761 T CA 0.152 62.259 62.100 0.010 0.000 1.145 761 T CB 1.061 69.946 68.868 0.029 0.000 0.963 761 T HN 0.134 nan 8.240 nan 0.000 0.545 762 S N 1.627 117.334 115.700 0.011 0.000 2.572 762 S HA 0.086 4.555 4.470 -0.001 0.000 0.279 762 S C 0.902 175.511 174.600 0.016 0.000 1.341 762 S CA -0.577 57.629 58.200 0.010 0.000 1.043 762 S CB 0.182 63.388 63.200 0.009 0.000 0.887 762 S HN 0.744 nan 8.310 nan 0.000 0.516 763 N N 2.195 120.902 118.700 0.012 0.000 2.282 763 N HA 0.253 4.992 4.740 -0.001 0.000 0.240 763 N C -0.382 175.135 175.510 0.012 0.000 1.182 763 N CA -0.161 52.898 53.050 0.014 0.000 0.874 763 N CB 0.274 38.768 38.487 0.011 0.000 1.126 763 N HN 0.641 nan 8.380 nan 0.000 0.516 764 Q N 0.000 119.807 119.800 0.011 0.000 2.315 764 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 764 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 764 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 764 Q HN 0.000 nan 8.270 nan 0.000 0.481