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 3hmp_1_A DATA FIRST_RESID 516 DATA SEQUENCE ECISVKGRIY SILKQIGSGG SSKVFQVLNE KKQIYAIKYV NLEEADNQTL DATA SEQUENCE DSYRNEIAYL NKLQQHSDKI IRLYDYEITD QYIYMVMECG NIDLNSWLKK DATA SEQUENCE KKSIDPWERK SYWKNMLEAV HTIHQHGIVH SDLKPANFLI VDGMLKLIDF DATA SEQUENCE GIANQMXXXX XXXXXXSQVG TVNYMPPEAI KDMXXXXXXX XXXXKISPKS DATA SEQUENCE DVWSLGCILY YMTYGKTPFQ QIINQISKLH AIIDPNHEIE FPDIPEKDLQ DATA SEQUENCE DVLKCCLKRD PKQRISIPEL LAHPYVQIQ 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 516 E HA 0.000 nan 4.350 nan 0.000 0.291 516 E C 0.000 176.528 176.600 -0.120 0.000 1.382 516 E CA 0.000 56.341 56.400 -0.098 0.000 0.976 516 E CB 0.000 29.632 29.700 -0.113 0.000 0.812 517 C N 2.004 121.215 119.300 -0.148 0.000 3.173 517 C HA 0.715 5.173 4.460 -0.005 0.000 0.310 517 C C -0.939 173.929 174.990 -0.204 0.000 1.306 517 C CA -0.521 58.410 59.018 -0.143 0.000 1.426 517 C CB 1.330 29.010 27.740 -0.100 0.000 1.800 517 C HN 0.738 nan 8.230 nan 0.000 0.470 518 I N 1.515 121.966 120.570 -0.198 0.000 2.582 518 I HA 0.490 4.657 4.170 -0.005 0.000 0.292 518 I C -0.242 175.767 176.117 -0.181 0.000 1.066 518 I CA -0.044 61.064 61.300 -0.320 0.000 1.053 518 I CB 1.996 39.683 38.000 -0.522 0.000 1.241 518 I HN 0.578 nan 8.210 nan 0.000 0.421 519 S N 4.638 120.203 115.700 -0.225 0.000 2.525 519 S HA 0.784 5.251 4.470 -0.005 0.000 0.290 519 S C -0.912 173.622 174.600 -0.109 0.000 1.152 519 S CA -0.403 57.743 58.200 -0.091 0.000 1.072 519 S CB 1.175 64.336 63.200 -0.066 0.000 1.027 519 S HN 0.354 nan 8.310 nan 0.000 0.500 520 V N 6.211 126.156 119.914 0.050 0.000 2.532 520 V HA 0.488 4.605 4.120 -0.005 0.000 0.294 520 V C -0.677 175.479 176.094 0.103 0.000 1.036 520 V CA -1.043 61.303 62.300 0.077 0.000 0.876 520 V CB 1.601 33.443 31.823 0.031 0.000 1.012 520 V HN 1.005 nan 8.190 nan 0.000 0.432 521 K N 3.550 123.998 120.400 0.080 0.000 3.148 521 K HA -0.260 4.057 4.320 -0.005 0.000 0.267 521 K C 1.192 177.803 176.600 0.019 0.000 0.996 521 K CA 1.021 57.331 56.287 0.039 0.000 0.737 521 K CB -1.657 30.851 32.500 0.012 0.000 1.308 521 K HN 1.807 nan 8.250 nan 0.000 0.470 522 G N -0.560 108.250 108.800 0.016 0.000 2.299 522 G HA2 -0.368 3.590 3.960 -0.005 0.000 0.237 522 G HA3 -0.368 3.590 3.960 -0.005 0.000 0.237 522 G C 0.134 175.007 174.900 -0.045 0.000 1.027 522 G CA 0.439 45.531 45.100 -0.013 0.000 0.619 522 G HN 0.404 nan 8.290 nan 0.000 0.513 523 R N 0.189 120.660 120.500 -0.049 0.000 2.308 523 R HA 0.581 4.918 4.340 -0.005 0.000 0.305 523 R C -0.339 175.820 176.300 -0.235 0.000 1.053 523 R CA -0.512 55.483 56.100 -0.174 0.000 0.957 523 R CB 0.855 31.022 30.300 -0.223 0.000 1.022 523 R HN 0.214 nan 8.270 nan 0.000 0.461 524 I N 3.251 123.622 120.570 -0.331 0.000 2.385 524 I HA 0.210 4.377 4.170 -0.005 0.000 0.294 524 I C -0.596 175.255 176.117 -0.443 0.000 0.988 524 I CA -0.234 60.915 61.300 -0.253 0.000 1.265 524 I CB 0.644 38.546 38.000 -0.163 0.000 1.388 524 I HN 0.396 nan 8.210 nan 0.000 0.480 525 Y N 3.384 123.609 120.300 -0.125 0.000 2.391 525 Y HA 0.500 5.047 4.550 -0.005 0.000 0.341 525 Y C 0.229 176.068 175.900 -0.102 0.000 0.965 525 Y CA -0.952 57.089 58.100 -0.098 0.000 1.067 525 Y CB 2.022 40.416 38.460 -0.110 0.000 1.199 525 Y HN 0.562 nan 8.280 nan 0.000 0.450 526 S N 3.287 119.023 115.700 0.060 0.000 2.525 526 S HA 0.661 5.128 4.470 -0.005 0.000 0.278 526 S C -0.547 174.070 174.600 0.028 0.000 1.234 526 S CA -0.727 57.479 58.200 0.010 0.000 1.058 526 S CB 0.617 63.815 63.200 -0.004 0.000 0.983 526 S HN 0.566 nan 8.310 nan 0.000 0.495 527 I N 3.527 124.083 120.570 -0.024 0.000 2.395 527 I HA 0.157 4.324 4.170 -0.005 0.000 0.289 527 I C 0.827 176.964 176.117 0.033 0.000 1.023 527 I CA -0.494 60.799 61.300 -0.011 0.000 1.350 527 I CB 0.905 38.830 38.000 -0.125 0.000 1.409 527 I HN 0.707 nan 8.210 nan 0.000 0.507 528 L N 5.982 127.250 121.223 0.075 0.000 2.221 528 L HA 0.148 4.485 4.340 -0.005 0.000 0.202 528 L C 0.586 177.508 176.870 0.087 0.000 1.074 528 L CA 0.726 55.608 54.840 0.070 0.000 0.795 528 L CB -0.121 41.980 42.059 0.071 0.000 0.960 528 L HN 0.661 nan 8.230 nan 0.000 0.458 529 K N -1.014 119.466 120.400 0.133 0.000 2.672 529 K HA 0.270 4.587 4.320 -0.005 0.000 0.295 529 K C -1.275 175.463 176.600 0.229 0.000 1.042 529 K CA -0.837 55.539 56.287 0.149 0.000 0.869 529 K CB 1.345 33.902 32.500 0.094 0.000 1.541 529 K HN -0.221 nan 8.250 nan 0.000 0.396 530 Q N 1.281 121.186 119.800 0.175 0.000 2.274 530 Q HA 0.302 4.639 4.340 -0.005 0.000 0.256 530 Q C -0.166 175.817 176.000 -0.028 0.000 0.927 530 Q CA -0.383 55.435 55.803 0.026 0.000 0.939 530 Q CB 0.993 29.709 28.738 -0.037 0.000 1.201 530 Q HN 0.720 nan 8.270 nan 0.000 0.426 531 I N 2.231 122.756 120.570 -0.074 0.000 2.364 531 I HA 0.167 4.334 4.170 -0.005 0.000 0.241 531 I C 1.127 177.195 176.117 -0.082 0.000 1.082 531 I CA 0.359 61.631 61.300 -0.047 0.000 1.401 531 I CB 0.044 38.029 38.000 -0.026 0.000 1.126 531 I HN 0.653 nan 8.210 nan 0.000 0.429 532 G N 0.690 109.400 108.800 -0.150 0.000 2.332 532 G HA2 0.519 4.476 3.960 -0.005 0.000 0.310 532 G HA3 0.519 4.476 3.960 -0.005 0.000 0.310 532 G C -0.816 173.987 174.900 -0.162 0.000 1.123 532 G CA -0.100 44.919 45.100 -0.135 0.000 0.873 532 G HN 0.126 nan 8.290 nan 0.000 0.460 533 S N -0.021 115.623 115.700 -0.095 0.000 2.536 533 S HA 0.852 5.320 4.470 -0.005 0.000 0.298 533 S C 0.475 175.048 174.600 -0.044 0.000 1.083 533 S CA 0.218 58.377 58.200 -0.068 0.000 0.995 533 S CB 1.583 64.761 63.200 -0.036 0.000 1.058 533 S HN 1.966 nan 8.310 nan 0.000 0.488 534 G N 0.802 109.588 108.800 -0.024 0.000 2.881 534 G HA2 0.365 4.322 3.960 -0.005 0.000 0.681 534 G HA3 0.365 4.322 3.960 -0.005 0.000 0.681 534 G C 0.349 175.245 174.900 -0.008 0.000 1.567 534 G CA -0.241 44.856 45.100 -0.004 0.000 1.013 534 G HN 2.020 nan 8.290 nan 0.000 0.580 535 G N -0.867 107.936 108.800 0.005 0.000 2.728 535 G HA2 0.276 4.233 3.960 -0.005 0.000 0.294 535 G HA3 0.276 4.233 3.960 -0.005 0.000 0.294 535 G C 1.187 176.091 174.900 0.006 0.000 1.342 535 G CA 0.893 45.994 45.100 0.001 0.000 0.866 535 G HN 2.443 nan 8.290 nan 0.000 0.534 536 S N -1.330 114.367 115.700 -0.005 0.000 2.603 536 S HA 0.412 4.879 4.470 -0.005 0.000 0.229 536 S C 1.054 175.594 174.600 -0.101 0.000 0.972 536 S CA 1.450 59.636 58.200 -0.024 0.000 0.935 536 S CB 0.154 63.347 63.200 -0.013 0.000 0.769 536 S HN 1.821 nan 8.310 nan 0.000 0.536 537 S N 0.905 116.552 115.700 -0.087 0.000 2.473 537 S HA 0.602 5.069 4.470 -0.005 0.000 0.307 537 S C -1.017 173.549 174.600 -0.057 0.000 1.094 537 S CA -0.824 57.300 58.200 -0.127 0.000 1.070 537 S CB 0.847 63.949 63.200 -0.163 0.000 1.019 537 S HN 0.398 nan 8.310 nan 0.000 0.480 538 K N 2.461 122.856 120.400 -0.009 0.000 2.426 538 K HA 0.671 4.988 4.320 -0.005 0.000 0.251 538 K C -1.521 174.941 176.600 -0.230 0.000 0.941 538 K CA -0.957 55.246 56.287 -0.141 0.000 0.808 538 K CB 2.196 34.600 32.500 -0.160 0.000 1.265 538 K HN 0.402 nan 8.250 nan 0.000 0.432 539 V N 2.752 122.432 119.914 -0.389 0.000 2.495 539 V HA 0.514 4.632 4.120 -0.005 0.000 0.298 539 V C -1.071 174.746 176.094 -0.462 0.000 1.031 539 V CA -0.810 61.329 62.300 -0.268 0.000 0.871 539 V CB 0.823 32.573 31.823 -0.121 0.000 0.988 539 V HN 0.552 nan 8.190 nan 0.000 0.432 540 F N 1.789 121.776 119.950 0.062 0.000 2.532 540 F HA 0.520 5.044 4.527 -0.005 0.000 0.321 540 F C 0.249 176.078 175.800 0.048 0.000 1.089 540 F CA -0.604 57.425 58.000 0.048 0.000 0.926 540 F CB 1.861 40.884 39.000 0.039 0.000 1.168 540 F HN 0.413 nan 8.300 nan 0.000 0.459 541 Q N 3.181 123.121 119.800 0.234 0.000 2.279 541 Q HA 0.627 4.965 4.340 -0.005 0.000 0.256 541 Q C -1.149 174.954 176.000 0.172 0.000 0.937 541 Q CA -0.504 55.397 55.803 0.163 0.000 0.933 541 Q CB 1.307 30.113 28.738 0.113 0.000 1.189 541 Q HN 0.700 nan 8.270 nan 0.000 0.417 542 V N 1.346 121.362 119.914 0.170 0.000 3.181 542 V HA 0.701 4.818 4.120 -0.005 0.000 0.308 542 V C -1.318 174.913 176.094 0.229 0.000 1.214 542 V CA -1.099 61.309 62.300 0.181 0.000 1.053 542 V CB 2.041 33.971 31.823 0.179 0.000 1.069 542 V HN 0.742 nan 8.190 nan 0.000 0.441 543 L N 2.498 123.859 121.223 0.230 0.000 2.386 543 L HA 0.590 4.927 4.340 -0.005 0.000 0.271 543 L C -0.262 176.738 176.870 0.215 0.000 0.993 543 L CA -0.695 54.275 54.840 0.217 0.000 0.819 543 L CB 2.138 44.255 42.059 0.097 0.000 1.294 543 L HN 1.017 nan 8.230 nan 0.000 0.414 544 N N 0.909 119.734 118.700 0.209 0.000 2.322 544 N HA -0.012 4.725 4.740 -0.005 0.000 0.270 544 N C 0.670 176.117 175.510 -0.105 0.000 1.286 544 N CA -0.298 52.680 53.050 -0.121 0.000 0.948 544 N CB 0.316 38.719 38.487 -0.139 0.000 1.164 544 N HN 0.745 nan 8.380 nan 0.000 0.551 545 E N -0.534 119.560 120.200 -0.178 0.000 2.265 545 E HA -0.172 4.175 4.350 -0.005 0.000 0.196 545 E C 0.568 177.131 176.600 -0.062 0.000 0.996 545 E CA 1.160 57.491 56.400 -0.115 0.000 0.832 545 E CB -0.224 29.399 29.700 -0.128 0.000 0.756 545 E HN 0.623 nan 8.360 nan 0.000 0.491 546 K N 0.500 120.873 120.400 -0.045 0.000 2.476 546 K HA 0.084 4.401 4.320 -0.005 0.000 0.196 546 K C -0.209 176.388 176.600 -0.005 0.000 1.025 546 K CA 0.051 56.326 56.287 -0.021 0.000 1.138 546 K CB 0.352 32.844 32.500 -0.013 0.000 0.860 546 K HN -0.046 nan 8.250 nan 0.000 0.515 547 K N 0.466 120.868 120.400 0.002 0.000 3.160 547 K HA -0.212 4.105 4.320 -0.005 0.000 0.280 547 K C -0.759 175.848 176.600 0.012 0.000 1.154 547 K CA 0.909 57.204 56.287 0.012 0.000 0.822 547 K CB -2.152 30.348 32.500 0.000 0.000 1.239 547 K HN 0.483 nan 8.250 nan 0.000 0.489 548 Q N 0.140 119.960 119.800 0.034 0.000 2.288 548 Q HA 0.428 4.765 4.340 -0.005 0.000 0.254 548 Q C 0.497 176.441 176.000 -0.093 0.000 0.932 548 Q CA -0.309 55.468 55.803 -0.043 0.000 0.902 548 Q CB 1.241 29.969 28.738 -0.017 0.000 1.203 548 Q HN 0.291 nan 8.270 nan 0.000 0.415 549 I N 2.552 122.965 120.570 -0.262 0.000 2.519 549 I HA 0.233 4.401 4.170 -0.005 0.000 0.287 549 I C -1.241 174.558 176.117 -0.530 0.000 1.047 549 I CA -0.165 61.012 61.300 -0.204 0.000 1.381 549 I CB 0.370 38.303 38.000 -0.111 0.000 1.417 549 I HN 0.579 nan 8.210 nan 0.000 0.540 550 Y N 4.569 124.907 120.300 0.063 0.000 2.625 550 Y HA 0.640 5.187 4.550 -0.004 0.000 0.338 550 Y C -0.198 175.742 175.900 0.065 0.000 1.123 550 Y CA -0.979 57.160 58.100 0.064 0.000 1.046 550 Y CB 1.636 40.118 38.460 0.038 0.000 1.299 550 Y HN 0.498 nan 8.280 nan 0.000 0.464 551 A N 2.007 124.973 122.820 0.243 0.000 2.288 551 A HA 0.746 5.063 4.320 -0.005 0.000 0.320 551 A C -1.032 176.636 177.584 0.140 0.000 1.217 551 A CA -0.523 51.611 52.037 0.162 0.000 0.840 551 A CB 0.112 19.178 19.000 0.109 0.000 1.179 551 A HN 0.673 nan 8.150 nan 0.000 0.504 552 I N 2.549 123.204 120.570 0.142 0.000 2.312 552 I HA 0.229 4.396 4.170 -0.005 0.000 0.290 552 I C 0.329 176.585 176.117 0.230 0.000 1.008 552 I CA -0.348 61.036 61.300 0.139 0.000 1.226 552 I CB 1.483 39.530 38.000 0.079 0.000 1.371 552 I HN 0.687 nan 8.210 nan 0.000 0.468 553 K N 6.926 127.426 120.400 0.167 0.000 2.258 553 K HA 0.190 4.507 4.320 -0.005 0.000 0.284 553 K C -1.348 175.391 176.600 0.233 0.000 1.051 553 K CA -0.353 56.009 56.287 0.126 0.000 0.923 553 K CB 0.771 33.273 32.500 0.004 0.000 1.046 553 K HN 0.450 nan 8.250 nan 0.000 0.474 554 Y N 4.361 124.726 120.300 0.109 0.000 2.328 554 Y HA 0.413 4.960 4.550 -0.005 0.000 0.337 554 Y C -1.494 174.372 175.900 -0.056 0.000 0.966 554 Y CA -0.808 57.321 58.100 0.049 0.000 1.136 554 Y CB 1.153 39.763 38.460 0.250 0.000 1.170 554 Y HN 0.224 nan 8.280 nan 0.000 0.470 555 V N 6.561 126.016 119.914 -0.765 0.000 2.448 555 V HA 0.292 4.409 4.120 -0.005 0.000 0.295 555 V C -0.434 175.147 176.094 -0.855 0.000 1.025 555 V CA -1.149 60.723 62.300 -0.714 0.000 0.859 555 V CB 1.515 33.097 31.823 -0.401 0.000 0.988 555 V HN 0.822 nan 8.190 nan 0.000 0.431 556 N N 4.123 122.413 118.700 -0.683 0.000 2.422 556 N HA 0.316 5.053 4.740 -0.005 0.000 0.264 556 N C 0.264 175.722 175.510 -0.086 0.000 1.063 556 N CA -0.209 52.672 53.050 -0.282 0.000 0.959 556 N CB 1.481 39.925 38.487 -0.072 0.000 1.087 556 N HN 0.700 nan 8.380 nan 0.000 0.483 557 L N 2.631 123.839 121.223 -0.025 0.000 2.628 557 L HA 0.166 4.503 4.340 -0.005 0.000 0.229 557 L C 1.388 178.260 176.870 0.003 0.000 1.137 557 L CA -0.027 54.817 54.840 0.005 0.000 0.909 557 L CB 0.109 42.165 42.059 -0.005 0.000 1.137 557 L HN 0.447 nan 8.230 nan 0.000 0.470 558 E N 1.096 121.308 120.200 0.019 0.000 2.160 558 E HA -0.188 4.159 4.350 -0.005 0.000 0.195 558 E C 1.312 177.915 176.600 0.005 0.000 0.991 558 E CA 1.161 57.573 56.400 0.020 0.000 0.810 558 E CB 0.137 29.861 29.700 0.039 0.000 0.742 558 E HN 0.409 nan 8.360 nan 0.000 0.466 559 E N -0.674 119.527 120.200 0.002 0.000 2.499 559 E HA 0.266 4.613 4.350 -0.005 0.000 0.199 559 E C -0.582 176.001 176.600 -0.028 0.000 1.016 559 E CA -0.179 56.217 56.400 -0.007 0.000 0.933 559 E CB 1.059 30.760 29.700 0.002 0.000 1.050 559 E HN 0.059 nan 8.360 nan 0.000 0.462 560 A N 2.622 125.415 122.820 -0.044 0.000 2.276 560 A HA 0.227 4.544 4.320 -0.005 0.000 0.300 560 A C -0.055 177.465 177.584 -0.107 0.000 1.235 560 A CA -0.803 51.176 52.037 -0.097 0.000 0.867 560 A CB 0.259 19.175 19.000 -0.140 0.000 1.137 560 A HN 0.101 nan 8.150 nan 0.000 0.527 561 D N 2.119 122.452 120.400 -0.112 0.000 2.384 561 D HA 0.025 4.662 4.640 -0.005 0.000 0.244 561 D C 0.654 176.878 176.300 -0.128 0.000 1.251 561 D CA -0.437 53.504 54.000 -0.099 0.000 0.961 561 D CB 0.473 41.225 40.800 -0.080 0.000 1.116 561 D HN 0.301 nan 8.370 nan 0.000 0.484 562 N N -0.582 118.059 118.700 -0.098 0.000 2.188 562 N HA -0.173 4.564 4.740 -0.005 0.000 0.184 562 N C 1.494 176.935 175.510 -0.116 0.000 1.018 562 N CA 0.796 53.787 53.050 -0.097 0.000 0.858 562 N CB -0.315 38.132 38.487 -0.066 0.000 0.989 562 N HN 0.623 nan 8.380 nan 0.000 0.426 563 Q N 0.506 120.241 119.800 -0.109 0.000 2.084 563 Q HA -0.097 4.241 4.340 -0.005 0.000 0.202 563 Q C 1.355 177.254 176.000 -0.168 0.000 0.978 563 Q CA 1.560 57.298 55.803 -0.107 0.000 0.844 563 Q CB 0.030 28.719 28.738 -0.082 0.000 0.898 563 Q HN 0.295 nan 8.270 nan 0.000 0.426 564 T N 1.672 116.084 114.554 -0.237 0.000 2.652 564 T HA -0.163 4.185 4.350 -0.005 0.000 0.267 564 T C 1.892 176.176 174.700 -0.694 0.000 1.039 564 T CA 1.320 63.157 62.100 -0.439 0.000 1.153 564 T CB -0.370 68.235 68.868 -0.438 0.000 0.863 564 T HN 0.237 nan 8.240 nan 0.000 0.428 565 L N 1.053 121.981 121.223 -0.492 0.000 2.013 565 L HA -0.201 4.136 4.340 -0.005 0.000 0.212 565 L C 2.599 179.353 176.870 -0.194 0.000 1.073 565 L CA 1.470 56.100 54.840 -0.351 0.000 0.753 565 L CB -0.658 41.292 42.059 -0.181 0.000 0.890 565 L HN 0.245 nan 8.230 nan 0.000 0.432 566 D N -0.633 119.680 120.400 -0.144 0.000 2.149 566 D HA -0.165 4.472 4.640 -0.005 0.000 0.198 566 D C 2.353 178.637 176.300 -0.027 0.000 0.990 566 D CA 1.755 55.716 54.000 -0.066 0.000 0.839 566 D CB -0.074 40.694 40.800 -0.054 0.000 0.948 566 D HN 0.406 nan 8.370 nan 0.000 0.460 567 S N -0.070 115.599 115.700 -0.051 0.000 2.383 567 S HA -0.178 4.289 4.470 -0.005 0.000 0.227 567 S C 2.084 176.786 174.600 0.170 0.000 1.026 567 S CA 0.585 58.810 58.200 0.040 0.000 0.981 567 S CB -0.542 62.674 63.200 0.026 0.000 0.818 567 S HN 0.143 nan 8.310 nan 0.000 0.472 568 Y N 2.229 122.496 120.300 -0.056 0.000 2.163 568 Y HA 0.163 4.710 4.550 -0.005 0.000 0.288 568 Y C 2.774 178.620 175.900 -0.090 0.000 1.136 568 Y CA 0.669 58.721 58.100 -0.081 0.000 1.147 568 Y CB -0.966 37.440 38.460 -0.090 0.000 0.987 568 Y HN 0.282 nan 8.280 nan 0.000 0.509 569 R N -0.003 120.555 120.500 0.096 0.000 2.096 569 R HA -0.150 4.187 4.340 -0.005 0.000 0.235 569 R C 2.149 178.450 176.300 0.002 0.000 1.127 569 R CA 1.221 57.328 56.100 0.012 0.000 0.968 569 R CB -0.360 29.943 30.300 0.005 0.000 0.861 569 R HN 0.367 nan 8.270 nan 0.000 0.440 570 N N 0.913 119.642 118.700 0.049 0.000 2.171 570 N HA -0.198 4.539 4.740 -0.005 0.000 0.184 570 N C 1.706 177.324 175.510 0.180 0.000 1.021 570 N CA 1.117 54.229 53.050 0.105 0.000 0.854 570 N CB 0.194 38.762 38.487 0.135 0.000 0.994 570 N HN 0.287 nan 8.380 nan 0.000 0.426 571 E N 0.534 120.801 120.200 0.112 0.000 2.106 571 E HA -0.071 4.276 4.350 -0.005 0.000 0.192 571 E C 2.161 178.742 176.600 -0.032 0.000 0.984 571 E CA 0.663 57.107 56.400 0.073 0.000 0.806 571 E CB 0.033 29.712 29.700 -0.035 0.000 0.750 571 E HN 0.367 nan 8.360 nan 0.000 0.458 572 I N 0.809 121.310 120.570 -0.114 0.000 2.179 572 I HA -0.265 3.902 4.170 -0.005 0.000 0.242 572 I C 2.531 178.534 176.117 -0.190 0.000 1.088 572 I CA 1.013 62.161 61.300 -0.252 0.000 1.357 572 I CB -0.358 37.395 38.000 -0.411 0.000 1.051 572 I HN 0.206 nan 8.210 nan 0.000 0.409 573 A N 0.135 122.885 122.820 -0.115 0.000 1.908 573 A HA -0.252 4.066 4.320 -0.005 0.000 0.218 573 A C 2.186 179.718 177.584 -0.085 0.000 1.181 573 A CA 1.598 53.570 52.037 -0.108 0.000 0.627 573 A CB -1.051 17.860 19.000 -0.149 0.000 0.818 573 A HN 0.416 nan 8.150 nan 0.000 0.445 574 Y N -1.217 119.111 120.300 0.047 0.000 2.200 574 Y HA -0.132 4.415 4.550 -0.005 0.000 0.290 574 Y C 2.286 178.337 175.900 0.251 0.000 1.137 574 Y CA 1.196 59.388 58.100 0.153 0.000 1.163 574 Y CB -0.193 38.424 38.460 0.261 0.000 0.988 574 Y HN 0.344 nan 8.280 nan 0.000 0.518 575 L N 0.710 122.073 121.223 0.233 0.000 2.042 575 L HA -0.266 4.071 4.340 -0.005 0.000 0.210 575 L C 1.852 178.747 176.870 0.040 0.000 1.076 575 L CA 1.889 56.712 54.840 -0.028 0.000 0.749 575 L CB -1.055 40.789 42.059 -0.357 0.000 0.893 575 L HN 0.165 nan 8.230 nan 0.000 0.432 576 N N -0.255 118.454 118.700 0.015 0.000 2.084 576 N HA -0.235 4.503 4.740 -0.005 0.000 0.190 576 N C 1.931 177.479 175.510 0.064 0.000 1.030 576 N CA 1.700 54.773 53.050 0.040 0.000 0.849 576 N CB -0.173 38.350 38.487 0.060 0.000 1.012 576 N HN 0.440 nan 8.380 nan 0.000 0.423 577 K N 0.239 120.679 120.400 0.067 0.000 2.025 577 K HA -0.010 4.307 4.320 -0.005 0.000 0.207 577 K C 1.619 178.301 176.600 0.138 0.000 1.049 577 K CA 0.911 57.244 56.287 0.076 0.000 0.933 577 K CB -0.117 32.391 32.500 0.013 0.000 0.714 577 K HN 0.199 nan 8.250 nan 0.000 0.438 578 L N 0.944 122.242 121.223 0.126 0.000 2.552 578 L HA -0.049 4.288 4.340 -0.005 0.000 0.227 578 L C 2.357 179.330 176.870 0.172 0.000 1.146 578 L CA 0.439 55.332 54.840 0.088 0.000 0.858 578 L CB -0.378 41.659 42.059 -0.036 0.000 0.969 578 L HN 0.353 nan 8.230 nan 0.000 0.451 579 Q N 0.570 120.449 119.800 0.131 0.000 2.077 579 Q HA -0.276 4.061 4.340 -0.005 0.000 0.206 579 Q C 1.914 177.935 176.000 0.035 0.000 0.989 579 Q CA 1.900 57.742 55.803 0.065 0.000 0.853 579 Q CB -0.078 28.670 28.738 0.016 0.000 0.907 579 Q HN 0.567 nan 8.270 nan 0.000 0.418 580 Q N -1.089 118.712 119.800 0.001 0.000 2.541 580 Q HA -0.117 4.220 4.340 -0.005 0.000 0.215 580 Q C 0.761 176.632 176.000 -0.215 0.000 0.977 580 Q CA 0.936 56.669 55.803 -0.117 0.000 0.934 580 Q CB 0.099 28.721 28.738 -0.194 0.000 0.988 580 Q HN 0.496 nan 8.270 nan 0.000 0.521 581 H N -1.715 117.356 119.070 0.001 0.000 2.750 581 H HA 0.341 4.894 4.556 -0.005 0.000 0.263 581 H C -0.164 175.173 175.328 0.016 0.000 0.964 581 H CA 0.296 56.352 56.048 0.014 0.000 1.205 581 H CB 1.128 30.895 29.762 0.008 0.000 1.454 581 H HN 0.022 nan 8.280 nan 0.000 0.503 582 S N 0.233 115.998 115.700 0.109 0.000 2.535 582 S HA 0.084 4.551 4.470 -0.005 0.000 0.272 582 S C -0.713 173.916 174.600 0.049 0.000 1.149 582 S CA -0.780 57.462 58.200 0.069 0.000 0.888 582 S CB 1.063 64.303 63.200 0.067 0.000 1.110 582 S HN 0.359 nan 8.310 nan 0.000 0.463 583 D N 2.600 123.021 120.400 0.035 0.000 2.336 583 D HA 0.085 4.722 4.640 -0.005 0.000 0.229 583 D C 0.635 176.952 176.300 0.027 0.000 1.061 583 D CA 0.095 54.111 54.000 0.027 0.000 0.875 583 D CB 0.146 40.960 40.800 0.024 0.000 0.904 583 D HN 0.284 nan 8.370 nan 0.000 0.525 584 K N 0.267 120.689 120.400 0.036 0.000 2.417 584 K HA 0.282 4.599 4.320 -0.005 0.000 0.196 584 K C 0.318 176.957 176.600 0.065 0.000 1.023 584 K CA -0.278 56.035 56.287 0.042 0.000 1.122 584 K CB 0.763 33.285 32.500 0.036 0.000 0.850 584 K HN 0.322 nan 8.250 nan 0.000 0.521 585 I N 1.017 121.625 120.570 0.064 0.000 2.441 585 I HA 0.256 4.423 4.170 -0.005 0.000 0.295 585 I C 0.373 176.504 176.117 0.025 0.000 0.994 585 I CA -1.058 60.294 61.300 0.087 0.000 1.144 585 I CB 1.871 39.968 38.000 0.162 0.000 1.314 585 I HN -0.071 nan 8.210 nan 0.000 0.445 586 I N 5.214 125.776 120.570 -0.014 0.000 2.932 586 I HA -0.060 4.107 4.170 -0.005 0.000 0.295 586 I C 0.368 176.424 176.117 -0.102 0.000 1.227 586 I CA 0.051 61.316 61.300 -0.058 0.000 1.429 586 I CB 0.249 38.199 38.000 -0.085 0.000 1.339 586 I HN 0.527 nan 8.210 nan 0.000 0.589 587 R N 5.839 126.251 120.500 -0.148 0.000 2.267 587 R HA 0.314 4.651 4.340 -0.005 0.000 0.319 587 R C -1.041 175.027 176.300 -0.387 0.000 1.067 587 R CA -0.421 55.480 56.100 -0.332 0.000 0.936 587 R CB 0.589 30.568 30.300 -0.534 0.000 1.006 587 R HN 0.430 nan 8.270 nan 0.000 0.452 588 L N 5.271 126.304 121.223 -0.317 0.000 2.264 588 L HA 0.281 4.619 4.340 -0.005 0.000 0.287 588 L C -0.500 176.259 176.870 -0.185 0.000 1.039 588 L CA 0.079 54.811 54.840 -0.181 0.000 0.829 588 L CB 0.633 42.645 42.059 -0.079 0.000 1.211 588 L HN 0.682 nan 8.230 nan 0.000 0.427 589 Y N 1.765 122.120 120.300 0.092 0.000 2.269 589 Y HA 0.236 4.783 4.550 -0.005 0.000 0.294 589 Y C 0.840 176.777 175.900 0.061 0.000 1.120 589 Y CA 0.295 58.442 58.100 0.078 0.000 1.159 589 Y CB 0.322 38.821 38.460 0.064 0.000 1.024 589 Y HN 0.571 nan 8.280 nan 0.000 0.532 590 D N -2.758 117.776 120.400 0.223 0.000 2.710 590 D HA 0.244 4.881 4.640 -0.005 0.000 0.276 590 D C -1.751 174.690 176.300 0.235 0.000 1.267 590 D CA -0.623 53.460 54.000 0.139 0.000 0.772 590 D CB 1.436 42.278 40.800 0.071 0.000 1.299 590 D HN -0.064 nan 8.370 nan 0.000 0.421 591 Y N -1.175 119.161 120.300 0.060 0.000 2.624 591 Y HA 0.691 5.238 4.550 -0.005 0.000 0.334 591 Y C -1.320 174.643 175.900 0.105 0.000 1.155 591 Y CA -0.981 57.167 58.100 0.080 0.000 1.046 591 Y CB 1.411 39.902 38.460 0.053 0.000 1.316 591 Y HN 0.187 nan 8.280 nan 0.000 0.457 592 E N 2.489 122.879 120.200 0.317 0.000 2.234 592 E HA 0.680 5.027 4.350 -0.005 0.000 0.266 592 E C -1.996 174.782 176.600 0.297 0.000 0.877 592 E CA -1.073 55.486 56.400 0.264 0.000 0.758 592 E CB 2.429 32.342 29.700 0.355 0.000 1.170 592 E HN 0.789 nan 8.360 nan 0.000 0.415 593 I N 3.997 124.663 120.570 0.159 0.000 2.548 593 I HA 0.412 4.580 4.170 -0.005 0.000 0.287 593 I C -0.893 175.158 176.117 -0.111 0.000 1.103 593 I CA -0.110 61.218 61.300 0.046 0.000 1.049 593 I CB 1.696 39.785 38.000 0.147 0.000 1.232 593 I HN 0.714 nan 8.210 nan 0.000 0.429 594 T N 0.995 115.353 114.554 -0.326 0.000 2.773 594 T HA 0.413 4.760 4.350 -0.005 0.000 0.278 594 T C 0.430 174.985 174.700 -0.242 0.000 1.011 594 T CA -0.488 61.416 62.100 -0.328 0.000 1.014 594 T CB 1.424 69.968 68.868 -0.540 0.000 1.293 594 T HN 0.457 nan 8.240 nan 0.000 0.554 595 D N -0.081 120.220 120.400 -0.166 0.000 2.263 595 D HA 0.013 4.650 4.640 -0.005 0.000 0.208 595 D C 1.761 178.009 176.300 -0.087 0.000 0.971 595 D CA 1.206 55.147 54.000 -0.099 0.000 0.867 595 D CB 0.001 40.765 40.800 -0.059 0.000 0.929 595 D HN 0.483 nan 8.370 nan 0.000 0.492 596 Q N -1.431 118.292 119.800 -0.127 0.000 2.392 596 Q HA 0.159 4.497 4.340 -0.005 0.000 0.219 596 Q C -0.447 175.594 176.000 0.069 0.000 0.895 596 Q CA 0.223 56.028 55.803 0.003 0.000 0.929 596 Q CB 0.530 29.345 28.738 0.129 0.000 1.077 596 Q HN 0.439 nan 8.270 nan 0.000 0.532 597 Y N -3.149 117.132 120.300 -0.033 0.000 2.656 597 Y HA 0.652 5.200 4.550 -0.005 0.000 0.334 597 Y C -1.326 174.490 175.900 -0.139 0.000 1.179 597 Y CA -1.935 56.083 58.100 -0.137 0.000 1.050 597 Y CB 0.850 39.237 38.460 -0.122 0.000 1.308 597 Y HN -0.219 nan 8.280 nan 0.000 0.456 598 I N 2.309 122.865 120.570 -0.024 0.000 2.465 598 I HA 0.403 4.570 4.170 -0.005 0.000 0.291 598 I C -1.554 174.552 176.117 -0.019 0.000 1.014 598 I CA -0.943 60.366 61.300 0.016 0.000 1.093 598 I CB 1.813 39.781 38.000 -0.053 0.000 1.267 598 I HN 0.549 nan 8.210 nan 0.000 0.431 599 Y N 5.725 126.211 120.300 0.309 0.000 2.341 599 Y HA 0.595 5.142 4.550 -0.005 0.000 0.338 599 Y C -0.211 175.787 175.900 0.164 0.000 0.965 599 Y CA -0.724 57.515 58.100 0.230 0.000 1.108 599 Y CB 1.974 40.558 38.460 0.207 0.000 1.180 599 Y HN 0.370 nan 8.280 nan 0.000 0.458 600 M N 3.953 123.710 119.600 0.262 0.000 2.190 600 M HA 0.473 4.951 4.480 -0.005 0.000 0.312 600 M C -1.248 175.118 176.300 0.110 0.000 0.990 600 M CA -0.890 54.510 55.300 0.168 0.000 0.927 600 M CB 1.711 34.344 32.600 0.054 0.000 1.571 600 M HN 0.241 nan 8.290 nan 0.000 0.427 601 V N 5.263 125.226 119.914 0.083 0.000 2.364 601 V HA 0.489 4.606 4.120 -0.005 0.000 0.272 601 V C 0.018 176.234 176.094 0.203 0.000 1.036 601 V CA -0.034 62.273 62.300 0.012 0.000 0.880 601 V CB 0.724 32.443 31.823 -0.174 0.000 0.991 601 V HN 0.897 nan 8.190 nan 0.000 0.460 602 M N 2.452 122.206 119.600 0.257 0.000 2.691 602 M HA 0.503 4.981 4.480 -0.005 0.000 0.293 602 M C -0.189 176.383 176.300 0.453 0.000 1.259 602 M CA -0.775 54.688 55.300 0.272 0.000 0.827 602 M CB 2.312 34.965 32.600 0.090 0.000 1.753 602 M HN 0.554 nan 8.290 nan 0.000 0.465 603 E N 0.091 120.496 120.200 0.341 0.000 2.415 603 E HA -0.025 4.322 4.350 -0.005 0.000 0.263 603 E C 0.232 176.927 176.600 0.158 0.000 0.995 603 E CA -0.173 56.411 56.400 0.307 0.000 0.915 603 E CB 1.152 30.937 29.700 0.142 0.000 0.951 603 E HN 0.758 nan 8.360 nan 0.000 0.449 604 C N 3.963 123.328 119.300 0.107 0.000 2.522 604 C HA 0.315 4.772 4.460 -0.005 0.000 0.280 604 C C 1.310 176.321 174.990 0.035 0.000 1.303 604 C CA 1.093 60.149 59.018 0.062 0.000 1.709 604 C CB -1.616 26.143 27.740 0.031 0.000 2.071 604 C HN 1.074 nan 8.230 nan 0.000 0.492 605 G N 0.859 109.672 108.800 0.022 0.000 2.752 605 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.234 605 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.234 605 G C -0.004 174.902 174.900 0.010 0.000 1.367 605 G CA 0.517 45.623 45.100 0.009 0.000 0.879 605 G HN 0.543 nan 8.290 nan 0.000 0.563 606 N N -1.032 117.671 118.700 0.004 0.000 2.508 606 N HA 0.491 5.228 4.740 -0.005 0.000 0.186 606 N C 0.748 176.280 175.510 0.037 0.000 1.034 606 N CA 1.142 54.203 53.050 0.020 0.000 0.885 606 N CB 0.755 39.251 38.487 0.015 0.000 1.135 606 N HN 0.816 nan 8.380 nan 0.000 0.435 607 I N 0.317 120.903 120.570 0.026 0.000 2.800 607 I HA 0.058 4.225 4.170 -0.005 0.000 0.294 607 I C -1.684 174.455 176.117 0.037 0.000 1.538 607 I CA -0.887 60.449 61.300 0.060 0.000 1.010 607 I CB 1.634 39.712 38.000 0.130 0.000 1.381 607 I HN 0.079 nan 8.210 nan 0.000 0.462 608 D N 6.102 126.539 120.400 0.062 0.000 2.339 608 D HA 0.028 4.665 4.640 -0.005 0.000 0.245 608 D C 0.891 177.256 176.300 0.109 0.000 1.115 608 D CA -0.551 53.484 54.000 0.058 0.000 0.917 608 D CB 2.030 42.863 40.800 0.056 0.000 1.192 608 D HN 0.564 nan 8.370 nan 0.000 0.428 609 L N 2.341 123.621 121.223 0.095 0.000 2.079 609 L HA -0.225 4.112 4.340 -0.005 0.000 0.210 609 L C 1.920 178.955 176.870 0.274 0.000 1.081 609 L CA 1.904 56.831 54.840 0.147 0.000 0.752 609 L CB -1.235 40.887 42.059 0.105 0.000 0.896 609 L HN 0.568 nan 8.230 nan 0.000 0.433 610 N N -1.183 117.650 118.700 0.223 0.000 2.142 610 N HA -0.162 4.575 4.740 -0.005 0.000 0.186 610 N C 1.839 177.485 175.510 0.227 0.000 1.023 610 N CA 1.639 54.833 53.050 0.240 0.000 0.852 610 N CB -0.157 38.440 38.487 0.183 0.000 0.998 610 N HN 0.391 nan 8.380 nan 0.000 0.424 611 S N -0.887 114.931 115.700 0.196 0.000 2.382 611 S HA -0.107 4.360 4.470 -0.005 0.000 0.228 611 S C 1.452 176.175 174.600 0.205 0.000 1.027 611 S CA 0.901 59.203 58.200 0.170 0.000 0.991 611 S CB -0.477 62.809 63.200 0.142 0.000 0.823 611 S HN 0.578 nan 8.310 nan 0.000 0.469 612 W N 2.302 123.642 121.300 0.067 0.000 2.379 612 W HA 0.012 4.670 4.660 -0.003 0.000 0.307 612 W C 1.671 178.227 176.519 0.063 0.000 1.200 612 W CA 0.930 58.315 57.345 0.068 0.000 1.297 612 W CB -0.483 29.023 29.460 0.077 0.000 1.140 612 W HN 0.157 nan 8.180 nan 0.000 0.507 613 L N 0.685 122.040 121.223 0.220 0.000 2.127 613 L HA -0.240 4.097 4.340 -0.005 0.000 0.211 613 L C 2.370 179.197 176.870 -0.072 0.000 1.089 613 L CA 1.606 56.429 54.840 -0.028 0.000 0.757 613 L CB -0.731 41.367 42.059 0.066 0.000 0.899 613 L HN -0.020 nan 8.230 nan 0.000 0.434 614 K N 0.585 121.014 120.400 0.048 0.000 2.097 614 K HA -0.167 4.150 4.320 -0.005 0.000 0.205 614 K C 1.722 178.308 176.600 -0.023 0.000 1.050 614 K CA 1.321 57.644 56.287 0.060 0.000 0.938 614 K CB 0.010 32.570 32.500 0.100 0.000 0.718 614 K HN 0.332 nan 8.250 nan 0.000 0.442 615 K N 0.549 120.901 120.400 -0.080 0.000 2.437 615 K HA 0.106 4.423 4.320 -0.005 0.000 0.198 615 K C -0.044 176.419 176.600 -0.228 0.000 1.024 615 K CA -0.005 56.213 56.287 -0.115 0.000 1.148 615 K CB 0.386 32.841 32.500 -0.076 0.000 0.860 615 K HN -0.244 nan 8.250 nan 0.000 0.515 616 K N 1.568 121.776 120.400 -0.320 0.000 2.206 616 K HA 0.180 4.497 4.320 -0.005 0.000 0.264 616 K C -0.105 176.343 176.600 -0.253 0.000 0.967 616 K CA -0.542 55.489 56.287 -0.427 0.000 0.844 616 K CB 1.419 33.451 32.500 -0.779 0.000 1.099 616 K HN -0.070 nan 8.250 nan 0.000 0.441 617 K N 0.527 120.808 120.400 -0.197 0.000 1.991 617 K HA 0.057 4.374 4.320 -0.005 0.000 0.207 617 K C 0.123 176.650 176.600 -0.121 0.000 1.045 617 K CA 0.933 57.146 56.287 -0.122 0.000 0.937 617 K CB -0.133 32.314 32.500 -0.088 0.000 0.720 617 K HN 0.629 nan 8.250 nan 0.000 0.438 618 S N -0.564 115.055 115.700 -0.135 0.000 2.570 618 S HA 0.577 5.044 4.470 -0.005 0.000 0.270 618 S C -0.818 173.710 174.600 -0.120 0.000 1.149 618 S CA -1.188 56.943 58.200 -0.116 0.000 0.837 618 S CB 1.165 64.321 63.200 -0.073 0.000 1.124 618 S HN 0.095 nan 8.310 nan 0.000 0.465 619 I N 1.441 121.959 120.570 -0.086 0.000 2.359 619 I HA 0.336 4.503 4.170 -0.005 0.000 0.294 619 I C -0.260 175.866 176.117 0.016 0.000 0.987 619 I CA -0.614 60.678 61.300 -0.014 0.000 1.225 619 I CB 1.294 39.312 38.000 0.030 0.000 1.366 619 I HN 0.757 nan 8.210 nan 0.000 0.466 620 D N 8.139 128.577 120.400 0.063 0.000 2.472 620 D HA 0.044 4.681 4.640 -0.005 0.000 0.248 620 D C -1.582 174.760 176.300 0.071 0.000 1.174 620 D CA -1.030 53.014 54.000 0.073 0.000 0.883 620 D CB 1.135 42.004 40.800 0.116 0.000 1.149 620 D HN 0.240 nan 8.370 nan 0.000 0.488 621 P HA -0.132 nan 4.420 nan 0.000 0.217 621 P C 0.843 178.192 177.300 0.082 0.000 1.148 621 P CA 0.937 64.073 63.100 0.060 0.000 0.834 621 P CB 0.011 31.749 31.700 0.062 0.000 0.783 622 W N 0.644 121.907 121.300 -0.061 0.000 2.409 622 W HA -0.065 4.592 4.660 -0.005 0.000 0.299 622 W C 2.384 178.825 176.519 -0.130 0.000 1.203 622 W CA 1.342 58.636 57.345 -0.083 0.000 1.298 622 W CB -0.352 29.066 29.460 -0.070 0.000 1.127 622 W HN -0.059 nan 8.180 nan 0.000 0.528 623 E N 0.173 120.404 120.200 0.052 0.000 2.072 623 E HA -0.277 4.070 4.350 -0.005 0.000 0.191 623 E C 2.341 178.632 176.600 -0.515 0.000 0.985 623 E CA 1.451 57.673 56.400 -0.297 0.000 0.801 623 E CB -0.289 29.297 29.700 -0.190 0.000 0.750 623 E HN 0.219 nan 8.360 nan 0.000 0.452 624 R N 0.957 121.326 120.500 -0.218 0.000 2.091 624 R HA -0.184 4.153 4.340 -0.005 0.000 0.238 624 R C 2.346 178.639 176.300 -0.011 0.000 1.136 624 R CA 1.897 57.950 56.100 -0.079 0.000 0.959 624 R CB -0.120 30.180 30.300 -0.001 0.000 0.856 624 R HN -0.025 nan 8.270 nan 0.000 0.437 625 K N -0.314 120.021 120.400 -0.109 0.000 2.097 625 K HA -0.098 4.219 4.320 -0.005 0.000 0.205 625 K C 2.148 178.613 176.600 -0.225 0.000 1.050 625 K CA 1.566 57.733 56.287 -0.200 0.000 0.938 625 K CB -0.133 32.079 32.500 -0.480 0.000 0.718 625 K HN 0.120 nan 8.250 nan 0.000 0.442 626 S N -0.416 115.025 115.700 -0.432 0.000 2.355 626 S HA -0.130 4.337 4.470 -0.005 0.000 0.222 626 S C 1.842 176.397 174.600 -0.074 0.000 1.031 626 S CA 0.900 58.850 58.200 -0.418 0.000 0.993 626 S CB -0.320 62.435 63.200 -0.741 0.000 0.859 626 S HN 0.350 nan 8.310 nan 0.000 0.453 627 Y N 0.861 121.059 120.300 -0.170 0.000 2.165 627 Y HA -0.129 4.419 4.550 -0.004 0.000 0.286 627 Y C 2.220 178.073 175.900 -0.078 0.000 1.155 627 Y CA 0.288 58.305 58.100 -0.138 0.000 1.164 627 Y CB -1.392 36.991 38.460 -0.129 0.000 0.978 627 Y HN 0.527 nan 8.280 nan 0.000 0.513 628 W N 1.551 122.843 121.300 -0.012 0.000 2.338 628 W HA -0.281 4.377 4.660 -0.004 0.000 0.304 628 W C 1.832 178.310 176.519 -0.069 0.000 1.212 628 W CA 2.044 59.367 57.345 -0.037 0.000 1.264 628 W CB -0.096 29.411 29.460 0.078 0.000 1.142 628 W HN 0.121 nan 8.180 nan 0.000 0.512 629 K N 0.264 120.616 120.400 -0.080 0.000 2.032 629 K HA -0.216 4.101 4.320 -0.005 0.000 0.209 629 K C 1.694 178.173 176.600 -0.202 0.000 1.048 629 K CA 2.113 58.285 56.287 -0.191 0.000 0.927 629 K CB -0.620 31.799 32.500 -0.135 0.000 0.712 629 K HN 0.313 nan 8.250 nan 0.000 0.441 630 N N 0.561 119.177 118.700 -0.140 0.000 2.043 630 N HA -0.181 4.556 4.740 -0.005 0.000 0.193 630 N C 1.943 177.362 175.510 -0.152 0.000 1.037 630 N CA 1.456 54.438 53.050 -0.114 0.000 0.851 630 N CB -0.125 38.310 38.487 -0.087 0.000 1.027 630 N HN 0.122 nan 8.380 nan 0.000 0.422 631 M N 0.736 120.165 119.600 -0.286 0.000 2.080 631 M HA -0.175 4.303 4.480 -0.005 0.000 0.260 631 M C 2.102 178.216 176.300 -0.310 0.000 1.068 631 M CA 1.460 56.531 55.300 -0.381 0.000 1.109 631 M CB -0.456 31.747 32.600 -0.661 0.000 1.342 631 M HN 0.194 nan 8.290 nan 0.000 0.405 632 L N -0.379 120.540 121.223 -0.505 0.000 2.042 632 L HA -0.245 4.092 4.340 -0.005 0.000 0.210 632 L C 2.512 179.260 176.870 -0.204 0.000 1.076 632 L CA 1.506 56.080 54.840 -0.445 0.000 0.749 632 L CB -0.744 40.975 42.059 -0.567 0.000 0.893 632 L HN 0.415 nan 8.230 nan 0.000 0.432 633 E N 0.168 120.281 120.200 -0.144 0.000 2.051 633 E HA -0.240 4.108 4.350 -0.005 0.000 0.192 633 E C 2.225 178.828 176.600 0.006 0.000 0.991 633 E CA 1.194 57.577 56.400 -0.028 0.000 0.799 633 E CB 0.019 29.704 29.700 -0.026 0.000 0.748 633 E HN 0.461 nan 8.360 nan 0.000 0.449 634 A N 0.453 123.275 122.820 0.003 0.000 1.877 634 A HA -0.143 4.174 4.320 -0.005 0.000 0.216 634 A C 2.386 179.946 177.584 -0.040 0.000 1.186 634 A CA 1.531 53.587 52.037 0.031 0.000 0.620 634 A CB -0.636 18.443 19.000 0.132 0.000 0.822 634 A HN 0.226 nan 8.150 nan 0.000 0.443 635 V N -0.515 119.352 119.914 -0.077 0.000 2.379 635 V HA -0.243 3.874 4.120 -0.005 0.000 0.245 635 V C 2.399 178.249 176.094 -0.406 0.000 1.044 635 V CA 1.973 64.123 62.300 -0.250 0.000 1.036 635 V CB -1.048 30.629 31.823 -0.244 0.000 0.664 635 V HN 0.797 nan 8.190 nan 0.000 0.453 636 H N 0.391 119.270 119.070 -0.318 0.000 2.353 636 H HA -0.204 4.349 4.556 -0.005 0.000 0.298 636 H C 2.361 177.626 175.328 -0.105 0.000 1.103 636 H CA 1.998 57.932 56.048 -0.191 0.000 1.293 636 H CB 0.143 29.842 29.762 -0.104 0.000 1.372 636 H HN 0.426 nan 8.280 nan 0.000 0.501 637 T N 1.869 116.348 114.554 -0.125 0.000 2.684 637 T HA -0.158 4.189 4.350 -0.005 0.000 0.267 637 T C 2.167 176.799 174.700 -0.113 0.000 1.036 637 T CA 1.759 63.782 62.100 -0.128 0.000 1.148 637 T CB -0.330 68.505 68.868 -0.055 0.000 0.863 637 T HN 0.582 nan 8.240 nan 0.000 0.436 638 I N -0.711 119.727 120.570 -0.220 0.000 2.353 638 I HA -0.119 4.048 4.170 -0.005 0.000 0.248 638 I C 2.315 178.388 176.117 -0.073 0.000 1.119 638 I CA 1.548 62.666 61.300 -0.303 0.000 1.417 638 I CB -0.808 36.878 38.000 -0.523 0.000 1.078 638 I HN 0.320 nan 8.210 nan 0.000 0.421 639 H N 1.025 120.017 119.070 -0.129 0.000 2.387 639 H HA -0.147 4.407 4.556 -0.005 0.000 0.299 639 H C 2.130 177.383 175.328 -0.125 0.000 1.099 639 H CA 1.431 57.423 56.048 -0.092 0.000 1.315 639 H CB -0.047 29.704 29.762 -0.017 0.000 1.380 639 H HN 0.526 nan 8.280 nan 0.000 0.513 640 Q N -0.068 119.699 119.800 -0.056 0.000 2.364 640 Q HA -0.116 4.221 4.340 -0.005 0.000 0.209 640 Q C 0.711 176.484 176.000 -0.378 0.000 0.977 640 Q CA 0.851 56.517 55.803 -0.228 0.000 0.885 640 Q CB 0.253 28.788 28.738 -0.338 0.000 0.941 640 Q HN 0.696 nan 8.270 nan 0.000 0.464 641 H N -2.058 116.923 119.070 -0.149 0.000 2.528 641 H HA 0.226 4.779 4.556 -0.005 0.000 0.282 641 H C 0.853 176.117 175.328 -0.106 0.000 1.097 641 H CA 0.519 56.499 56.048 -0.113 0.000 1.121 641 H CB 1.272 30.966 29.762 -0.114 0.000 1.590 641 H HN 0.391 nan 8.280 nan 0.000 0.553 642 G N 1.666 110.434 108.800 -0.054 0.000 2.157 642 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.248 642 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.248 642 G C 0.194 175.014 174.900 -0.134 0.000 0.979 642 G CA -0.068 44.985 45.100 -0.078 0.000 0.650 642 G HN 0.328 nan 8.290 nan 0.000 0.529 643 I N 1.228 121.691 120.570 -0.177 0.000 2.315 643 I HA 0.454 4.621 4.170 -0.005 0.000 0.291 643 I C 0.255 176.343 176.117 -0.049 0.000 1.006 643 I CA -0.916 60.252 61.300 -0.219 0.000 1.265 643 I CB 1.712 39.465 38.000 -0.412 0.000 1.387 643 I HN -0.127 nan 8.210 nan 0.000 0.475 644 V N 6.018 125.904 119.914 -0.047 0.000 2.384 644 V HA 0.129 4.246 4.120 -0.005 0.000 0.287 644 V C 0.964 177.106 176.094 0.079 0.000 1.020 644 V CA -0.473 61.850 62.300 0.038 0.000 0.850 644 V CB 1.326 33.120 31.823 -0.049 0.000 0.987 644 V HN 0.736 nan 8.190 nan 0.000 0.436 645 H N 4.121 123.236 119.070 0.075 0.000 2.326 645 H HA -0.110 4.444 4.556 -0.004 0.000 0.301 645 H C 1.954 177.309 175.328 0.045 0.000 1.081 645 H CA 2.042 58.119 56.048 0.048 0.000 1.334 645 H CB 0.438 30.231 29.762 0.051 0.000 1.385 645 H HN 1.018 nan 8.280 nan 0.000 0.504 646 S N -0.494 115.382 115.700 0.294 0.000 2.929 646 S HA -0.253 4.214 4.470 -0.005 0.000 0.271 646 S C 0.270 175.006 174.600 0.226 0.000 1.295 646 S CA 1.836 60.151 58.200 0.190 0.000 1.277 646 S CB -1.963 61.285 63.200 0.080 0.000 1.557 646 S HN 0.614 nan 8.310 nan 0.000 0.666 647 D N 0.379 121.025 120.400 0.410 0.000 2.914 647 D HA 0.432 5.069 4.640 -0.005 0.000 0.349 647 D C -0.108 176.276 176.300 0.141 0.000 1.540 647 D CA -0.400 53.765 54.000 0.275 0.000 0.778 647 D CB 0.184 41.125 40.800 0.236 0.000 1.213 647 D HN 0.620 nan 8.370 nan 0.000 0.451 648 L N 1.157 122.371 121.223 -0.014 0.000 2.416 648 L HA 0.382 4.719 4.340 -0.005 0.000 0.272 648 L C 0.421 177.196 176.870 -0.158 0.000 1.161 648 L CA 0.399 55.110 54.840 -0.216 0.000 0.845 648 L CB 0.721 42.721 42.059 -0.099 0.000 1.119 648 L HN -0.041 nan 8.230 nan 0.000 0.464 649 K N 2.783 123.047 120.400 -0.226 0.000 2.548 649 K HA 0.343 4.660 4.320 -0.005 0.000 0.282 649 K C -2.164 174.376 176.600 -0.100 0.000 1.006 649 K CA -1.532 54.478 56.287 -0.462 0.000 0.892 649 K CB 1.289 33.547 32.500 -0.402 0.000 1.499 649 K HN 0.015 nan 8.250 nan 0.000 0.433 650 P HA -0.244 nan 4.420 nan 0.000 0.216 650 P C 0.859 178.258 177.300 0.166 0.000 1.150 650 P CA 1.640 64.846 63.100 0.178 0.000 0.843 650 P CB 0.065 31.906 31.700 0.235 0.000 0.787 651 A N -0.754 122.103 122.820 0.062 0.000 2.125 651 A HA -0.183 4.135 4.320 -0.005 0.000 0.219 651 A C 1.785 179.354 177.584 -0.025 0.000 1.156 651 A CA 1.623 53.682 52.037 0.037 0.000 0.671 651 A CB -1.550 17.462 19.000 0.019 0.000 0.794 651 A HN 0.227 nan 8.150 nan 0.000 0.459 652 N N -1.456 117.183 118.700 -0.100 0.000 2.515 652 N HA 0.116 4.854 4.740 -0.005 0.000 0.185 652 N C -0.591 174.599 175.510 -0.533 0.000 1.109 652 N CA 0.396 53.258 53.050 -0.313 0.000 0.903 652 N CB -0.027 38.171 38.487 -0.481 0.000 0.969 652 N HN 0.465 nan 8.380 nan 0.000 0.450 653 F N 0.342 120.251 119.950 -0.069 0.000 2.469 653 F HA 0.437 4.961 4.527 -0.004 0.000 0.332 653 F C -0.171 175.568 175.800 -0.101 0.000 1.103 653 F CA -1.191 56.754 58.000 -0.092 0.000 0.979 653 F CB 1.207 40.136 39.000 -0.119 0.000 1.137 653 F HN -0.185 nan 8.300 nan 0.000 0.463 654 L N 4.680 125.929 121.223 0.045 0.000 2.322 654 L HA 0.603 4.940 4.340 -0.005 0.000 0.281 654 L C -0.731 176.090 176.870 -0.082 0.000 1.014 654 L CA -0.546 54.282 54.840 -0.020 0.000 0.815 654 L CB 1.073 43.116 42.059 -0.025 0.000 1.247 654 L HN 0.455 nan 8.230 nan 0.000 0.421 655 I N 5.783 126.268 120.570 -0.141 0.000 2.352 655 I HA 0.320 4.487 4.170 -0.005 0.000 0.290 655 I C -0.672 175.380 176.117 -0.109 0.000 1.036 655 I CA -0.393 60.774 61.300 -0.221 0.000 1.336 655 I CB 0.994 38.792 38.000 -0.337 0.000 1.407 655 I HN 0.253 nan 8.210 nan 0.000 0.497 656 V N 5.608 125.472 119.914 -0.082 0.000 2.409 656 V HA 0.220 4.337 4.120 -0.005 0.000 0.290 656 V C -0.296 175.789 176.094 -0.016 0.000 1.017 656 V CA -0.653 61.628 62.300 -0.032 0.000 0.841 656 V CB 1.313 33.129 31.823 -0.011 0.000 1.003 656 V HN 0.805 nan 8.190 nan 0.000 0.426 657 D N 4.191 124.590 120.400 -0.001 0.000 2.689 657 D HA -0.192 4.446 4.640 -0.005 0.000 0.237 657 D C 1.348 177.669 176.300 0.035 0.000 1.148 657 D CA 1.580 55.592 54.000 0.020 0.000 0.656 657 D CB -0.889 39.926 40.800 0.025 0.000 1.050 657 D HN 1.450 nan 8.370 nan 0.000 0.426 658 G N -0.612 108.205 108.800 0.028 0.000 2.203 658 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.263 658 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.263 658 G C 0.307 175.267 174.900 0.099 0.000 1.012 658 G CA 0.809 45.962 45.100 0.087 0.000 0.749 658 G HN 0.473 nan 8.290 nan 0.000 0.512 659 M N 0.023 119.623 119.600 -0.000 0.000 2.311 659 M HA 0.506 4.983 4.480 -0.005 0.000 0.325 659 M C 0.332 176.546 176.300 -0.142 0.000 1.061 659 M CA -0.712 54.569 55.300 -0.031 0.000 0.957 659 M CB 1.603 34.197 32.600 -0.009 0.000 1.646 659 M HN 0.015 nan 8.290 nan 0.000 0.434 660 L N 4.389 125.488 121.223 -0.206 0.000 2.331 660 L HA 0.362 4.699 4.340 -0.005 0.000 0.278 660 L C -0.228 176.636 176.870 -0.010 0.000 1.106 660 L CA -0.056 54.660 54.840 -0.207 0.000 0.824 660 L CB 0.483 42.343 42.059 -0.333 0.000 1.142 660 L HN 0.599 nan 8.230 nan 0.000 0.443 661 K N 3.792 124.224 120.400 0.053 0.000 2.378 661 K HA 0.404 4.721 4.320 -0.005 0.000 0.252 661 K C -1.049 175.600 176.600 0.081 0.000 0.931 661 K CA -1.114 55.220 56.287 0.078 0.000 0.794 661 K CB 2.801 35.311 32.500 0.016 0.000 1.181 661 K HN 0.229 nan 8.250 nan 0.000 0.425 662 L N 3.873 125.120 121.223 0.039 0.000 2.410 662 L HA 0.131 4.468 4.340 -0.005 0.000 0.273 662 L C 0.631 177.417 176.870 -0.140 0.000 1.144 662 L CA 0.610 55.329 54.840 -0.202 0.000 0.863 662 L CB 0.142 42.152 42.059 -0.082 0.000 1.140 662 L HN 0.732 nan 8.230 nan 0.000 0.463 663 I N 2.705 123.140 120.570 -0.224 0.000 2.852 663 I HA 0.061 4.228 4.170 -0.005 0.000 0.264 663 I C -0.101 175.886 176.117 -0.217 0.000 1.179 663 I CA 0.489 61.683 61.300 -0.175 0.000 1.480 663 I CB -0.079 37.830 38.000 -0.152 0.000 1.111 663 I HN 0.827 nan 8.210 nan 0.000 0.441 664 D N -2.390 117.906 120.400 -0.174 0.000 2.639 664 D HA 0.219 4.856 4.640 -0.005 0.000 0.271 664 D C -0.434 175.940 176.300 0.123 0.000 1.254 664 D CA -0.593 53.280 54.000 -0.212 0.000 0.810 664 D CB 0.597 41.310 40.800 -0.144 0.000 1.351 664 D HN -0.251 nan 8.370 nan 0.000 0.427 665 F N -0.048 119.834 119.950 -0.112 0.000 2.661 665 F HA 0.485 5.009 4.527 -0.005 0.000 0.306 665 F C 1.915 177.378 175.800 -0.561 0.000 1.094 665 F CA -0.349 57.542 58.000 -0.180 0.000 1.254 665 F CB 0.259 39.170 39.000 -0.149 0.000 1.040 665 F HN 0.834 nan 8.300 nan 0.000 0.562 666 G N 0.958 109.433 108.800 -0.542 0.000 2.168 666 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.257 666 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.257 666 G C 1.260 176.013 174.900 -0.243 0.000 0.997 666 G CA 0.847 45.588 45.100 -0.599 0.000 0.708 666 G HN 0.431 nan 8.290 nan 0.000 0.520 667 I N 1.002 121.497 120.570 -0.125 0.000 2.333 667 I HA 0.194 4.361 4.170 -0.005 0.000 0.246 667 I C 2.232 178.348 176.117 -0.002 0.000 1.106 667 I CA 0.675 61.949 61.300 -0.043 0.000 1.411 667 I CB -0.344 37.667 38.000 0.019 0.000 1.082 667 I HN 0.408 nan 8.210 nan 0.000 0.420 668 A N 1.590 124.417 122.820 0.010 0.000 2.587 668 A HA -0.126 4.191 4.320 -0.005 0.000 0.235 668 A C 1.232 178.872 177.584 0.094 0.000 1.044 668 A CA 0.458 52.559 52.037 0.107 0.000 0.754 668 A CB -0.181 18.836 19.000 0.029 0.000 0.968 668 A HN 0.439 nan 8.150 nan 0.000 0.509 669 N N 0.748 119.534 118.700 0.144 0.000 2.081 669 N HA -0.076 4.661 4.740 -0.005 0.000 0.191 669 N C 0.510 176.050 175.510 0.051 0.000 1.053 669 N CA 1.644 54.723 53.050 0.049 0.000 0.846 669 N CB 0.047 38.517 38.487 -0.027 0.000 1.032 669 N HN 0.918 nan 8.380 nan 0.000 0.431 670 Q N -1.088 118.767 119.800 0.092 0.000 2.575 670 Q HA 0.424 4.761 4.340 -0.005 0.000 0.290 670 Q C -1.280 174.792 176.000 0.120 0.000 0.963 670 Q CA -0.733 55.110 55.803 0.066 0.000 0.783 670 Q CB 1.892 30.644 28.738 0.023 0.000 1.467 670 Q HN -0.018 nan 8.270 nan 0.000 0.402 683 Q N 1.830 121.640 119.800 0.017 0.000 3.207 683 Q HA 0.618 4.955 4.340 -0.005 0.000 0.335 683 Q C -0.768 175.246 176.000 0.023 0.000 1.374 683 Q CA -0.048 55.766 55.803 0.018 0.000 1.023 683 Q CB 1.113 29.861 28.738 0.018 0.000 1.576 683 Q HN 0.421 nan 8.270 nan 0.000 0.515 684 V N -1.402 118.526 119.914 0.025 0.000 3.178 684 V HA 0.799 4.916 4.120 -0.005 0.000 0.302 684 V C -0.681 175.433 176.094 0.033 0.000 1.262 684 V CA 0.121 62.440 62.300 0.031 0.000 1.030 684 V CB 2.210 34.051 31.823 0.030 0.000 1.074 684 V HN 0.542 nan 8.190 nan 0.000 0.438 685 G N 2.338 111.164 108.800 0.044 0.000 2.756 685 G HA2 -0.062 3.896 3.960 -0.005 0.000 0.151 685 G HA3 -0.062 3.896 3.960 -0.005 0.000 0.151 685 G C -0.057 174.881 174.900 0.062 0.000 1.071 685 G CA 0.124 45.253 45.100 0.049 0.000 0.881 685 G HN 1.423 nan 8.290 nan 0.000 0.517 686 T N -0.901 113.706 114.554 0.088 0.000 2.939 686 T HA 0.235 4.583 4.350 -0.005 0.000 0.319 686 T C 1.458 176.229 174.700 0.118 0.000 1.082 686 T CA 1.050 63.213 62.100 0.105 0.000 1.133 686 T CB 1.266 70.227 68.868 0.156 0.000 1.019 686 T HN 1.276 nan 8.240 nan 0.000 0.548 687 V N 5.052 125.014 119.914 0.078 0.000 3.514 687 V HA 0.179 4.296 4.120 -0.005 0.000 0.301 687 V C 1.680 177.818 176.094 0.074 0.000 1.346 687 V CA 0.238 62.576 62.300 0.064 0.000 1.156 687 V CB -0.652 31.170 31.823 -0.002 0.000 1.029 687 V HN 0.773 nan 8.190 nan 0.000 0.428 688 N N 0.329 119.077 118.700 0.079 0.000 2.381 688 N HA -0.086 4.651 4.740 -0.005 0.000 0.182 688 N C 0.909 176.341 175.510 -0.131 0.000 1.025 688 N CA 1.535 54.545 53.050 -0.067 0.000 0.888 688 N CB -0.172 38.168 38.487 -0.246 0.000 0.965 688 N HN 0.712 nan 8.380 nan 0.000 0.438 689 Y N -0.460 119.945 120.300 0.175 0.000 2.485 689 Y HA 0.319 4.866 4.550 -0.005 0.000 0.260 689 Y C 0.855 176.951 175.900 0.327 0.000 1.173 689 Y CA -0.486 57.769 58.100 0.259 0.000 1.252 689 Y CB 0.145 38.725 38.460 0.200 0.000 1.123 689 Y HN -0.070 nan 8.280 nan 0.000 0.524 690 M N 4.186 123.968 119.600 0.304 0.000 2.200 690 M HA 0.242 4.719 4.480 -0.005 0.000 0.355 690 M C -2.529 173.705 176.300 -0.110 0.000 1.283 690 M CA -1.862 53.509 55.300 0.117 0.000 1.124 690 M CB 0.862 33.469 32.600 0.012 0.000 1.625 690 M HN -0.149 nan 8.290 nan 0.000 0.463 691 P HA 0.234 nan 4.420 nan 0.000 0.277 691 P C -2.591 174.258 177.300 -0.752 0.000 1.240 691 P CA -1.252 61.215 63.100 -1.056 0.000 0.798 691 P CB 0.137 31.499 31.700 -0.564 0.000 0.979 692 P HA -0.157 nan 4.420 nan 0.000 0.217 692 P C 1.362 178.461 177.300 -0.335 0.000 1.151 692 P CA 1.590 64.365 63.100 -0.541 0.000 0.828 692 P CB -0.098 31.296 31.700 -0.510 0.000 0.788 693 E N 0.785 120.806 120.200 -0.298 0.000 2.268 693 E HA -0.127 4.220 4.350 -0.005 0.000 0.195 693 E C 1.834 178.342 176.600 -0.153 0.000 0.995 693 E CA 1.355 57.648 56.400 -0.179 0.000 0.836 693 E CB -1.026 28.597 29.700 -0.129 0.000 0.763 693 E HN 0.157 nan 8.360 nan 0.000 0.491 694 A N 1.511 124.225 122.820 -0.177 0.000 1.929 694 A HA -0.002 4.315 4.320 -0.005 0.000 0.216 694 A C 2.323 179.829 177.584 -0.131 0.000 1.176 694 A CA 1.074 53.033 52.037 -0.130 0.000 0.628 694 A CB -0.446 18.483 19.000 -0.118 0.000 0.816 694 A HN 0.249 nan 8.150 nan 0.000 0.444 695 I N -0.826 119.641 120.570 -0.172 0.000 2.333 695 I HA -0.156 4.011 4.170 -0.005 0.000 0.246 695 I C 2.219 178.247 176.117 -0.149 0.000 1.106 695 I CA 1.111 62.309 61.300 -0.170 0.000 1.411 695 I CB -0.174 37.691 38.000 -0.223 0.000 1.082 695 I HN 0.179 nan 8.210 nan 0.000 0.420 696 K N 0.415 120.727 120.400 -0.147 0.000 2.283 696 K HA -0.195 4.122 4.320 -0.005 0.000 0.202 696 K C 1.382 177.930 176.600 -0.087 0.000 1.048 696 K CA 1.293 57.513 56.287 -0.112 0.000 0.948 696 K CB -0.198 32.240 32.500 -0.105 0.000 0.742 696 K HN 0.169 nan 8.250 nan 0.000 0.458 697 D N 0.074 120.422 120.400 -0.088 0.000 2.378 697 D HA -0.065 4.572 4.640 -0.005 0.000 0.227 697 D C 0.498 176.762 176.300 -0.060 0.000 1.012 697 D CA 0.395 54.354 54.000 -0.068 0.000 0.905 697 D CB 0.269 41.029 40.800 -0.067 0.000 0.895 697 D HN -0.058 nan 8.370 nan 0.000 0.532 711 I N 2.003 122.548 120.570 -0.041 0.000 2.556 711 I HA 0.077 4.244 4.170 -0.005 0.000 0.284 711 I C 0.927 177.020 176.117 -0.040 0.000 1.114 711 I CA 1.018 62.297 61.300 -0.035 0.000 1.418 711 I CB 0.710 38.694 38.000 -0.027 0.000 1.394 711 I HN 0.637 nan 8.210 nan 0.000 0.552 712 S N 5.825 121.502 115.700 -0.039 0.000 2.720 712 S HA 0.615 5.082 4.470 -0.005 0.000 0.287 712 S C -2.364 172.177 174.600 -0.098 0.000 1.168 712 S CA -1.179 56.980 58.200 -0.067 0.000 0.832 712 S CB 1.604 64.774 63.200 -0.049 0.000 1.166 712 S HN 0.275 nan 8.310 nan 0.000 0.493 713 P HA -0.025 nan 4.420 nan 0.000 0.219 713 P C 1.011 178.298 177.300 -0.022 0.000 1.146 713 P CA 1.045 63.916 63.100 -0.381 0.000 0.808 713 P CB 0.043 31.398 31.700 -0.575 0.000 0.779 714 K N -0.514 119.902 120.400 0.026 0.000 2.209 714 K HA -0.016 4.301 4.320 -0.005 0.000 0.204 714 K C 2.031 178.731 176.600 0.166 0.000 1.048 714 K CA 1.092 57.447 56.287 0.113 0.000 0.940 714 K CB -0.943 31.611 32.500 0.090 0.000 0.729 714 K HN 0.168 nan 8.250 nan 0.000 0.451 715 S N 1.783 117.552 115.700 0.116 0.000 2.383 715 S HA -0.141 4.326 4.470 -0.005 0.000 0.229 715 S C 1.386 176.128 174.600 0.236 0.000 1.030 715 S CA 1.408 59.691 58.200 0.139 0.000 1.002 715 S CB -0.184 63.055 63.200 0.065 0.000 0.829 715 S HN 0.280 nan 8.310 nan 0.000 0.467 716 D N 0.985 121.530 120.400 0.242 0.000 2.178 716 D HA -0.017 4.620 4.640 -0.005 0.000 0.202 716 D C 1.978 178.452 176.300 0.291 0.000 0.974 716 D CA 0.490 54.661 54.000 0.286 0.000 0.841 716 D CB -0.350 40.672 40.800 0.372 0.000 0.953 716 D HN 0.198 nan 8.370 nan 0.000 0.478 717 V N 0.814 120.905 119.914 0.295 0.000 2.343 717 V HA -0.201 3.916 4.120 -0.005 0.000 0.247 717 V C 2.205 178.499 176.094 0.333 0.000 1.051 717 V CA 1.282 63.751 62.300 0.281 0.000 1.036 717 V CB -0.490 31.481 31.823 0.246 0.000 0.654 717 V HN 0.401 nan 8.190 nan 0.000 0.451 718 W N 1.217 122.623 121.300 0.176 0.000 2.317 718 W HA -0.244 4.414 4.660 -0.003 0.000 0.318 718 W C 2.509 179.160 176.519 0.220 0.000 1.227 718 W CA 2.417 59.868 57.345 0.177 0.000 1.269 718 W CB -0.533 29.010 29.460 0.139 0.000 1.155 718 W HN 0.345 nan 8.180 nan 0.000 0.484 719 S N 1.287 117.294 115.700 0.511 0.000 2.368 719 S HA -0.171 4.296 4.470 -0.005 0.000 0.224 719 S C 2.010 176.840 174.600 0.384 0.000 1.029 719 S CA 1.489 59.971 58.200 0.471 0.000 0.988 719 S CB -0.800 62.638 63.200 0.397 0.000 0.838 719 S HN 0.246 nan 8.310 nan 0.000 0.462 720 L N 1.256 122.677 121.223 0.329 0.000 2.013 720 L HA -0.165 4.173 4.340 -0.005 0.000 0.212 720 L C 2.814 179.956 176.870 0.453 0.000 1.073 720 L CA 1.415 56.477 54.840 0.370 0.000 0.753 720 L CB -1.293 40.928 42.059 0.270 0.000 0.890 720 L HN 0.451 nan 8.230 nan 0.000 0.432 721 G N -0.846 108.139 108.800 0.308 0.000 2.469 721 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.219 721 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.219 721 G C 1.574 176.500 174.900 0.043 0.000 1.150 721 G CA 1.099 46.257 45.100 0.096 0.000 0.763 721 G HN 0.460 nan 8.290 nan 0.000 0.561 722 C N 0.254 119.576 119.300 0.037 0.000 2.435 722 C HA 0.110 4.567 4.460 -0.005 0.000 0.279 722 C C 2.822 178.014 174.990 0.338 0.000 1.321 722 C CA 0.283 59.341 59.018 0.066 0.000 1.752 722 C CB -0.975 26.760 27.740 -0.008 0.000 1.959 722 C HN 0.472 nan 8.230 nan 0.000 0.500 723 I N 0.302 121.159 120.570 0.479 0.000 2.202 723 I HA -0.180 3.987 4.170 -0.005 0.000 0.242 723 I C 2.501 178.817 176.117 0.332 0.000 1.091 723 I CA 1.207 62.811 61.300 0.506 0.000 1.368 723 I CB -0.475 37.749 38.000 0.375 0.000 1.058 723 I HN 0.244 nan 8.210 nan 0.000 0.410 724 L N 0.060 121.397 121.223 0.189 0.000 2.056 724 L HA -0.250 4.087 4.340 -0.005 0.000 0.207 724 L C 2.468 179.302 176.870 -0.059 0.000 1.078 724 L CA 1.805 56.602 54.840 -0.072 0.000 0.749 724 L CB -0.895 40.807 42.059 -0.594 0.000 0.901 724 L HN 0.202 nan 8.230 nan 0.000 0.433 725 Y N -1.569 118.690 120.300 -0.067 0.000 2.207 725 Y HA -0.345 4.204 4.550 -0.003 0.000 0.287 725 Y C 2.467 178.435 175.900 0.114 0.000 1.156 725 Y CA 2.160 60.263 58.100 0.006 0.000 1.182 725 Y CB -0.401 38.071 38.460 0.020 0.000 0.979 725 Y HN 0.401 nan 8.280 nan 0.000 0.521 726 Y N -0.022 120.398 120.300 0.201 0.000 2.263 726 Y HA -0.190 4.358 4.550 -0.004 0.000 0.292 726 Y C 2.054 177.990 175.900 0.061 0.000 1.130 726 Y CA 1.544 59.737 58.100 0.155 0.000 1.179 726 Y CB -0.596 37.992 38.460 0.214 0.000 0.998 726 Y HN 0.159 nan 8.280 nan 0.000 0.532 727 M N -0.953 118.626 119.600 -0.035 0.000 2.476 727 M HA -0.137 4.340 4.480 -0.005 0.000 0.262 727 M C 1.531 177.717 176.300 -0.190 0.000 1.079 727 M CA 1.648 56.865 55.300 -0.137 0.000 1.104 727 M CB -0.165 32.423 32.600 -0.020 0.000 1.409 727 M HN 0.162 nan 8.290 nan 0.000 0.467 728 T N -1.276 113.106 114.554 -0.287 0.000 2.904 728 T HA -0.013 4.334 4.350 -0.005 0.000 0.243 728 T C 0.907 175.294 174.700 -0.521 0.000 1.024 728 T CA 0.935 62.724 62.100 -0.519 0.000 1.158 728 T CB -0.143 68.200 68.868 -0.875 0.000 0.867 728 T HN 0.258 nan 8.240 nan 0.000 0.429 729 Y N 0.881 121.010 120.300 -0.286 0.000 2.485 729 Y HA 0.450 4.997 4.550 -0.006 0.000 0.260 729 Y C 1.855 177.700 175.900 -0.091 0.000 1.173 729 Y CA -0.533 57.411 58.100 -0.259 0.000 1.252 729 Y CB -0.235 37.924 38.460 -0.501 0.000 1.123 729 Y HN 0.406 nan 8.280 nan 0.000 0.524 730 G N 0.849 109.709 108.800 0.099 0.000 2.189 730 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.267 730 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.267 730 G C 0.284 175.420 174.900 0.394 0.000 0.975 730 G CA 0.754 45.953 45.100 0.166 0.000 0.644 730 G HN 0.492 nan 8.290 nan 0.000 0.537 731 K N -0.941 119.703 120.400 0.406 0.000 2.533 731 K HA 0.727 5.044 4.320 -0.005 0.000 0.272 731 K C -0.030 176.740 176.600 0.283 0.000 0.985 731 K CA -0.334 56.116 56.287 0.271 0.000 0.876 731 K CB 1.014 33.590 32.500 0.127 0.000 1.452 731 K HN 0.409 nan 8.250 nan 0.000 0.439 732 T N -2.036 112.503 114.554 -0.025 0.000 2.874 732 T HA 0.252 4.599 4.350 -0.005 0.000 0.281 732 T C -1.900 172.674 174.700 -0.209 0.000 0.994 732 T CA -1.681 60.358 62.100 -0.101 0.000 1.015 732 T CB 0.961 69.576 68.868 -0.421 0.000 1.028 732 T HN 0.348 nan 8.240 nan 0.000 0.523 733 P HA -0.019 nan 4.420 nan 0.000 0.216 733 P C 0.377 177.171 177.300 -0.844 0.000 1.150 733 P CA 1.209 63.672 63.100 -1.061 0.000 0.843 733 P CB -0.089 30.798 31.700 -1.354 0.000 0.787 734 F N -2.019 117.795 119.950 -0.226 0.000 2.735 734 F HA 0.297 4.821 4.527 -0.004 0.000 0.304 734 F C 2.016 177.751 175.800 -0.108 0.000 1.119 734 F CA -0.304 57.609 58.000 -0.145 0.000 1.280 734 F CB -0.491 38.419 39.000 -0.150 0.000 0.994 734 F HN -0.153 nan 8.300 nan 0.000 0.520 735 Q N 0.512 120.305 119.800 -0.012 0.000 2.291 735 Q HA -0.232 4.105 4.340 -0.005 0.000 0.206 735 Q C 1.479 177.482 176.000 0.005 0.000 0.976 735 Q CA 1.595 57.384 55.803 -0.024 0.000 0.875 735 Q CB 0.213 28.910 28.738 -0.069 0.000 0.927 735 Q HN 0.482 nan 8.270 nan 0.000 0.450 736 Q N -0.032 119.778 119.800 0.018 0.000 2.245 736 Q HA 0.053 4.391 4.340 -0.005 0.000 0.201 736 Q C 0.272 176.297 176.000 0.042 0.000 0.955 736 Q CA 0.548 56.366 55.803 0.025 0.000 0.870 736 Q CB 0.001 28.752 28.738 0.022 0.000 0.945 736 Q HN 0.331 nan 8.270 nan 0.000 0.461 737 I N 1.619 122.229 120.570 0.066 0.000 2.581 737 I HA -0.053 4.114 4.170 -0.005 0.000 0.285 737 I C 0.876 177.016 176.117 0.039 0.000 1.129 737 I CA -0.004 61.336 61.300 0.066 0.000 1.397 737 I CB 0.424 38.476 38.000 0.087 0.000 1.399 737 I HN 0.162 nan 8.210 nan 0.000 0.537 738 I N 4.792 125.381 120.570 0.032 0.000 2.133 738 I HA -0.183 3.984 4.170 -0.005 0.000 0.238 738 I C 1.586 177.715 176.117 0.019 0.000 1.074 738 I CA 0.991 62.304 61.300 0.022 0.000 1.342 738 I CB -0.231 37.781 38.000 0.020 0.000 1.053 738 I HN 0.680 nan 8.210 nan 0.000 0.404 739 N N 1.618 120.331 118.700 0.021 0.000 2.475 739 N HA -0.059 4.678 4.740 -0.005 0.000 0.267 739 N C 0.684 176.202 175.510 0.013 0.000 1.169 739 N CA 0.134 53.195 53.050 0.018 0.000 0.947 739 N CB 1.288 39.788 38.487 0.022 0.000 1.061 739 N HN 0.155 nan 8.380 nan 0.000 0.466 740 Q N 3.790 123.594 119.800 0.006 0.000 2.119 740 Q HA -0.042 4.295 4.340 -0.005 0.000 0.201 740 Q C 1.865 177.855 176.000 -0.017 0.000 0.972 740 Q CA 1.155 56.953 55.803 -0.008 0.000 0.847 740 Q CB -0.087 28.646 28.738 -0.008 0.000 0.903 740 Q HN 0.736 nan 8.270 nan 0.000 0.433 741 I N 0.493 121.067 120.570 0.006 0.000 2.179 741 I HA -0.275 3.892 4.170 -0.005 0.000 0.242 741 I C 2.245 178.418 176.117 0.093 0.000 1.088 741 I CA 1.030 62.349 61.300 0.031 0.000 1.357 741 I CB -0.269 37.771 38.000 0.067 0.000 1.051 741 I HN 0.063 nan 8.210 nan 0.000 0.409 742 S N 0.375 116.126 115.700 0.085 0.000 2.359 742 S HA -0.250 4.217 4.470 -0.005 0.000 0.224 742 S C 2.008 176.625 174.600 0.029 0.000 1.035 742 S CA 1.496 59.750 58.200 0.090 0.000 1.018 742 S CB -0.266 62.965 63.200 0.052 0.000 0.876 742 S HN 0.343 nan 8.310 nan 0.000 0.448 743 K N 1.042 121.427 120.400 -0.024 0.000 2.044 743 K HA -0.100 4.217 4.320 -0.005 0.000 0.210 743 K C 1.982 178.440 176.600 -0.237 0.000 1.049 743 K CA 1.276 57.501 56.287 -0.104 0.000 0.927 743 K CB -0.308 32.152 32.500 -0.066 0.000 0.713 743 K HN 0.296 nan 8.250 nan 0.000 0.443 744 L N 0.003 121.109 121.223 -0.195 0.000 2.083 744 L HA -0.207 4.130 4.340 -0.005 0.000 0.209 744 L C 2.617 179.292 176.870 -0.324 0.000 1.083 744 L CA 1.027 55.700 54.840 -0.278 0.000 0.752 744 L CB -0.672 41.234 42.059 -0.254 0.000 0.899 744 L HN 0.372 nan 8.230 nan 0.000 0.433 745 H N -0.213 118.755 119.070 -0.171 0.000 2.389 745 H HA -0.055 4.498 4.556 -0.005 0.000 0.299 745 H C 2.273 177.494 175.328 -0.179 0.000 1.081 745 H CA 1.460 57.426 56.048 -0.137 0.000 1.345 745 H CB 0.113 29.831 29.762 -0.074 0.000 1.393 745 H HN 0.343 nan 8.280 nan 0.000 0.520 746 A N 1.027 123.755 122.820 -0.155 0.000 1.898 746 A HA -0.104 4.213 4.320 -0.005 0.000 0.216 746 A C 2.643 179.893 177.584 -0.556 0.000 1.181 746 A CA 1.069 52.888 52.037 -0.363 0.000 0.620 746 A CB -0.764 17.923 19.000 -0.521 0.000 0.819 746 A HN 0.286 nan 8.150 nan 0.000 0.442 747 I N 0.311 120.365 120.570 -0.861 0.000 2.264 747 I HA -0.266 3.901 4.170 -0.005 0.000 0.248 747 I C 2.280 178.177 176.117 -0.367 0.000 1.111 747 I CA 1.867 62.626 61.300 -0.901 0.000 1.382 747 I CB -0.274 37.262 38.000 -0.773 0.000 1.060 747 I HN 0.596 nan 8.210 nan 0.000 0.418 748 I N -2.248 118.157 120.570 -0.276 0.000 3.728 748 I HA 0.114 4.282 4.170 -0.005 0.000 0.307 748 I C 0.405 176.495 176.117 -0.046 0.000 1.276 748 I CA 0.056 61.258 61.300 -0.165 0.000 1.285 748 I CB -0.159 37.736 38.000 -0.174 0.000 1.038 748 I HN -0.021 nan 8.210 nan 0.000 0.445 749 D N 2.784 123.186 120.400 0.003 0.000 2.347 749 D HA 0.242 4.879 4.640 -0.005 0.000 0.235 749 D C -1.638 174.744 176.300 0.137 0.000 1.149 749 D CA -2.558 51.492 54.000 0.083 0.000 0.850 749 D CB 1.615 42.490 40.800 0.124 0.000 1.061 749 D HN -0.033 nan 8.370 nan 0.000 0.487 750 P HA -0.105 nan 4.420 nan 0.000 0.216 750 P C 0.721 178.100 177.300 0.132 0.000 1.150 750 P CA 0.790 63.962 63.100 0.121 0.000 0.837 750 P CB 0.262 32.012 31.700 0.083 0.000 0.786 751 N N -1.809 116.961 118.700 0.116 0.000 2.453 751 N HA -0.128 4.609 4.740 -0.005 0.000 0.183 751 N C 0.798 176.379 175.510 0.118 0.000 1.041 751 N CA 0.776 53.883 53.050 0.096 0.000 0.900 751 N CB -0.987 37.541 38.487 0.068 0.000 0.961 751 N HN 0.296 nan 8.380 nan 0.000 0.443 752 H N 2.648 121.772 119.070 0.091 0.000 3.067 752 H HA 0.131 4.684 4.556 -0.005 0.000 0.265 752 H C -0.476 174.924 175.328 0.120 0.000 1.234 752 H CA 0.009 56.125 56.048 0.113 0.000 1.452 752 H CB -0.263 29.600 29.762 0.169 0.000 1.527 752 H HN 0.135 nan 8.280 nan 0.000 0.486 753 E N 5.909 126.133 120.200 0.040 0.000 2.259 753 E HA 0.139 4.486 4.350 -0.005 0.000 0.281 753 E C 0.384 176.988 176.600 0.006 0.000 1.037 753 E CA -0.498 55.943 56.400 0.069 0.000 0.854 753 E CB 1.615 31.326 29.700 0.018 0.000 1.051 753 E HN 0.560 nan 8.360 nan 0.000 0.409 754 I N 2.464 123.031 120.570 -0.005 0.000 2.588 754 I HA -0.010 4.157 4.170 -0.005 0.000 0.283 754 I C 0.906 176.726 176.117 -0.495 0.000 1.119 754 I CA 0.263 61.354 61.300 -0.348 0.000 1.419 754 I CB 0.382 38.069 38.000 -0.521 0.000 1.394 754 I HN 0.463 nan 8.210 nan 0.000 0.562 755 E N 5.407 125.262 120.200 -0.575 0.000 2.249 755 E HA 0.333 4.681 4.350 -0.005 0.000 0.280 755 E C -1.436 174.717 176.600 -0.745 0.000 1.016 755 E CA -0.507 55.612 56.400 -0.467 0.000 0.830 755 E CB 0.830 30.339 29.700 -0.319 0.000 1.081 755 E HN 0.364 nan 8.360 nan 0.000 0.395 756 F N 4.934 124.796 119.950 -0.146 0.000 2.660 756 F HA 0.301 4.825 4.527 -0.006 0.000 0.352 756 F C -2.148 173.557 175.800 -0.159 0.000 1.257 756 F CA -2.030 55.877 58.000 -0.155 0.000 1.200 756 F CB 1.036 40.049 39.000 0.022 0.000 1.473 756 F HN 0.270 nan 8.300 nan 0.000 0.561 757 P HA -0.006 nan 4.420 nan 0.000 0.265 757 P C -0.248 177.120 177.300 0.115 0.000 1.187 757 P CA 0.104 63.158 63.100 -0.077 0.000 0.766 757 P CB 0.694 32.292 31.700 -0.171 0.000 0.820 758 D N 1.793 122.237 120.400 0.074 0.000 2.455 758 D HA 0.191 4.828 4.640 -0.005 0.000 0.241 758 D C 0.473 176.820 176.300 0.079 0.000 1.138 758 D CA 0.621 54.666 54.000 0.075 0.000 0.877 758 D CB 0.037 40.860 40.800 0.038 0.000 1.187 758 D HN 0.242 nan 8.370 nan 0.000 0.451 759 I N -1.254 119.348 120.570 0.055 0.000 3.074 759 I HA 0.416 4.583 4.170 -0.005 0.000 0.310 759 I C -2.140 173.975 176.117 -0.003 0.000 1.153 759 I CA -2.323 58.986 61.300 0.016 0.000 0.993 759 I CB 2.117 40.094 38.000 -0.038 0.000 1.237 759 I HN 0.009 nan 8.210 nan 0.000 0.443 760 P HA -0.119 nan 4.420 nan 0.000 0.215 760 P C -0.128 177.172 177.300 -0.001 0.000 1.153 760 P CA 1.384 64.482 63.100 -0.003 0.000 0.853 760 P CB 0.050 31.748 31.700 -0.003 0.000 0.788 761 E N 0.525 120.718 120.200 -0.012 0.000 1.858 761 E HA 0.018 4.365 4.350 -0.005 0.000 0.267 761 E C 1.041 177.627 176.600 -0.023 0.000 1.215 761 E CA -0.232 56.169 56.400 0.003 0.000 0.952 761 E CB 0.227 29.936 29.700 0.015 0.000 1.058 761 E HN 0.102 nan 8.360 nan 0.000 0.407 762 K N 1.901 122.302 120.400 0.001 0.000 2.148 762 K HA -0.121 4.196 4.320 -0.005 0.000 0.204 762 K C 0.826 177.424 176.600 -0.003 0.000 1.050 762 K CA 0.917 57.201 56.287 -0.006 0.000 0.942 762 K CB 0.137 32.641 32.500 0.006 0.000 0.724 762 K HN 0.378 nan 8.250 nan 0.000 0.446 763 D N 1.040 121.469 120.400 0.048 0.000 2.144 763 D HA -0.130 4.507 4.640 -0.005 0.000 0.200 763 D C 1.860 178.141 176.300 -0.032 0.000 0.978 763 D CA 0.495 54.578 54.000 0.138 0.000 0.833 763 D CB -0.147 40.806 40.800 0.255 0.000 0.961 763 D HN 0.010 nan 8.370 nan 0.000 0.470 764 L N 0.998 122.077 121.223 -0.240 0.000 2.046 764 L HA -0.156 4.182 4.340 -0.005 0.000 0.208 764 L C 2.161 178.727 176.870 -0.505 0.000 1.077 764 L CA 1.777 56.174 54.840 -0.737 0.000 0.747 764 L CB -0.807 40.875 42.059 -0.627 0.000 0.896 764 L HN -0.012 nan 8.230 nan 0.000 0.432 765 Q N -0.973 118.664 119.800 -0.272 0.000 2.084 765 Q HA -0.275 4.062 4.340 -0.005 0.000 0.202 765 Q C 1.910 177.774 176.000 -0.226 0.000 0.978 765 Q CA 2.091 57.789 55.803 -0.175 0.000 0.844 765 Q CB -0.107 28.592 28.738 -0.065 0.000 0.898 765 Q HN 0.680 nan 8.270 nan 0.000 0.426 766 D N -1.026 119.274 120.400 -0.168 0.000 2.144 766 D HA -0.133 4.505 4.640 -0.005 0.000 0.200 766 D C 1.789 177.969 176.300 -0.199 0.000 0.978 766 D CA 1.029 54.955 54.000 -0.123 0.000 0.833 766 D CB 0.106 40.940 40.800 0.057 0.000 0.961 766 D HN 0.121 nan 8.370 nan 0.000 0.470 767 V N 0.503 120.193 119.914 -0.373 0.000 2.287 767 V HA -0.254 3.864 4.120 -0.005 0.000 0.248 767 V C 2.598 178.488 176.094 -0.341 0.000 1.053 767 V CA 1.416 63.404 62.300 -0.519 0.000 1.027 767 V CB -0.515 30.854 31.823 -0.756 0.000 0.646 767 V HN 0.343 nan 8.190 nan 0.000 0.447 768 L N -0.632 120.386 121.223 -0.342 0.000 2.042 768 L HA -0.230 4.107 4.340 -0.005 0.000 0.210 768 L C 2.590 179.342 176.870 -0.196 0.000 1.076 768 L CA 1.811 56.556 54.840 -0.157 0.000 0.749 768 L CB -0.654 41.445 42.059 0.066 0.000 0.893 768 L HN 0.301 nan 8.230 nan 0.000 0.432 769 K N -0.820 119.284 120.400 -0.493 0.000 2.097 769 K HA -0.114 4.203 4.320 -0.005 0.000 0.205 769 K C 2.186 178.651 176.600 -0.224 0.000 1.050 769 K CA 1.380 57.289 56.287 -0.630 0.000 0.938 769 K CB -0.249 31.831 32.500 -0.699 0.000 0.718 769 K HN 0.362 nan 8.250 nan 0.000 0.442 770 C N 0.323 119.536 119.300 -0.144 0.000 2.440 770 C HA -0.104 4.353 4.460 -0.005 0.000 0.278 770 C C 2.854 177.860 174.990 0.027 0.000 1.295 770 C CA 0.202 59.202 59.018 -0.029 0.000 1.738 770 C CB -0.728 27.013 27.740 0.002 0.000 1.987 770 C HN 0.582 nan 8.230 nan 0.000 0.492 771 C N 0.160 119.462 119.300 0.004 0.000 2.450 771 C HA 0.039 4.496 4.460 -0.005 0.000 0.279 771 C C 1.906 176.915 174.990 0.031 0.000 1.335 771 C CA 0.698 59.753 59.018 0.061 0.000 1.749 771 C CB -1.235 26.538 27.740 0.054 0.000 1.963 771 C HN 0.577 nan 8.230 nan 0.000 0.501 772 L N 0.667 121.852 121.223 -0.063 0.000 2.783 772 L HA 0.153 4.490 4.340 -0.005 0.000 0.236 772 L C 0.230 177.194 176.870 0.158 0.000 1.225 772 L CA 0.229 54.924 54.840 -0.242 0.000 1.026 772 L CB -0.520 41.361 42.059 -0.296 0.000 1.314 772 L HN 0.281 nan 8.230 nan 0.000 0.489 773 K N 0.780 121.332 120.400 0.253 0.000 2.349 773 K HA 0.168 4.485 4.320 -0.005 0.000 0.288 773 K C 0.807 177.667 176.600 0.432 0.000 1.058 773 K CA -0.294 56.170 56.287 0.295 0.000 0.953 773 K CB 1.143 33.750 32.500 0.179 0.000 0.997 773 K HN 0.184 nan 8.250 nan 0.000 0.477 774 R N 0.948 121.682 120.500 0.390 0.000 2.120 774 R HA -0.126 4.211 4.340 -0.005 0.000 0.234 774 R C 0.480 176.841 176.300 0.100 0.000 1.123 774 R CA 0.976 57.219 56.100 0.238 0.000 0.975 774 R CB -0.025 30.370 30.300 0.159 0.000 0.866 774 R HN 0.568 nan 8.270 nan 0.000 0.446 775 D N 1.008 121.476 120.400 0.113 0.000 2.374 775 D HA 0.051 4.688 4.640 -0.005 0.000 0.240 775 D C -1.585 174.764 176.300 0.081 0.000 1.229 775 D CA -2.500 51.542 54.000 0.069 0.000 0.895 775 D CB 1.297 42.135 40.800 0.064 0.000 1.046 775 D HN -0.088 nan 8.370 nan 0.000 0.498 776 P HA -0.206 nan 4.420 nan 0.000 0.217 776 P C 1.114 178.453 177.300 0.065 0.000 1.148 776 P CA 1.174 64.315 63.100 0.069 0.000 0.834 776 P CB 0.397 32.116 31.700 0.032 0.000 0.783 777 K N -0.569 119.860 120.400 0.048 0.000 2.063 777 K HA -0.146 4.171 4.320 -0.005 0.000 0.208 777 K C 2.147 178.779 176.600 0.054 0.000 1.048 777 K CA 1.177 57.489 56.287 0.043 0.000 0.928 777 K CB -0.171 32.348 32.500 0.031 0.000 0.713 777 K HN 0.166 nan 8.250 nan 0.000 0.442 778 Q N 0.232 120.070 119.800 0.064 0.000 2.398 778 Q HA 0.015 4.352 4.340 -0.005 0.000 0.204 778 Q C 0.531 176.582 176.000 0.085 0.000 0.932 778 Q CA 0.278 56.122 55.803 0.068 0.000 0.916 778 Q CB 0.085 28.863 28.738 0.067 0.000 1.024 778 Q HN 0.191 nan 8.270 nan 0.000 0.504 779 R N 1.105 121.670 120.500 0.108 0.000 2.623 779 R HA 0.125 4.463 4.340 -0.005 0.000 0.271 779 R C 0.161 176.529 176.300 0.113 0.000 1.043 779 R CA -0.113 56.066 56.100 0.133 0.000 1.083 779 R CB 0.254 30.663 30.300 0.181 0.000 0.974 779 R HN 0.117 nan 8.270 nan 0.000 0.436 780 I N 2.732 123.370 120.570 0.114 0.000 2.892 780 I HA -0.059 4.108 4.170 -0.005 0.000 0.287 780 I C 0.274 176.461 176.117 0.117 0.000 1.205 780 I CA 0.503 61.868 61.300 0.109 0.000 1.409 780 I CB 0.826 38.894 38.000 0.113 0.000 1.367 780 I HN 0.828 nan 8.210 nan 0.000 0.597 781 S N 6.582 122.342 115.700 0.100 0.000 2.713 781 S HA 0.367 4.834 4.470 -0.005 0.000 0.283 781 S C 1.151 175.801 174.600 0.084 0.000 1.161 781 S CA -0.887 57.371 58.200 0.097 0.000 0.999 781 S CB 1.516 64.762 63.200 0.077 0.000 1.039 781 S HN 0.563 nan 8.310 nan 0.000 0.548 782 I N 1.084 121.703 120.570 0.081 0.000 2.252 782 I HA -0.007 4.160 4.170 -0.005 0.000 0.245 782 I C -0.787 175.262 176.117 -0.112 0.000 1.102 782 I CA 0.676 61.972 61.300 -0.007 0.000 1.385 782 I CB -2.756 35.257 38.000 0.020 0.000 1.064 782 I HN 0.500 nan 8.210 nan 0.000 0.414 783 P HA -0.160 nan 4.420 nan 0.000 0.215 783 P C 1.520 178.801 177.300 -0.031 0.000 1.153 783 P CA 1.459 64.494 63.100 -0.110 0.000 0.853 783 P CB -0.020 31.670 31.700 -0.016 0.000 0.788 784 E N -0.609 119.605 120.200 0.023 0.000 2.077 784 E HA -0.133 4.214 4.350 -0.005 0.000 0.193 784 E C 2.007 178.675 176.600 0.114 0.000 0.989 784 E CA 0.846 57.286 56.400 0.068 0.000 0.800 784 E CB -0.661 29.091 29.700 0.086 0.000 0.746 784 E HN 0.226 nan 8.360 nan 0.000 0.452 785 L N 0.604 121.888 121.223 0.102 0.000 2.131 785 L HA -0.194 4.143 4.340 -0.005 0.000 0.210 785 L C 2.289 179.233 176.870 0.124 0.000 1.092 785 L CA 0.799 55.729 54.840 0.150 0.000 0.759 785 L CB -0.180 41.953 42.059 0.122 0.000 0.903 785 L HN 0.170 nan 8.230 nan 0.000 0.435 786 L N -0.903 120.323 121.223 0.006 0.000 2.313 786 L HA -0.051 4.287 4.340 -0.005 0.000 0.214 786 L C 2.314 179.197 176.870 0.021 0.000 1.119 786 L CA 0.601 55.421 54.840 -0.034 0.000 0.809 786 L CB -0.355 41.617 42.059 -0.146 0.000 0.933 786 L HN 0.185 nan 8.230 nan 0.000 0.449 787 A N -2.379 120.470 122.820 0.049 0.000 2.275 787 A HA -0.006 4.312 4.320 -0.005 0.000 0.212 787 A C 0.759 178.394 177.584 0.086 0.000 1.201 787 A CA -0.184 51.883 52.037 0.050 0.000 0.843 787 A CB -0.500 18.517 19.000 0.028 0.000 0.873 787 A HN 0.258 nan 8.150 nan 0.000 0.492 788 H N 1.085 120.193 119.070 0.064 0.000 2.764 788 H HA 0.123 4.676 4.556 -0.005 0.000 0.341 788 H C -1.587 173.796 175.328 0.092 0.000 1.072 788 H CA -1.301 54.803 56.048 0.094 0.000 1.444 788 H CB 1.401 31.256 29.762 0.155 0.000 1.458 788 H HN 0.059 nan 8.280 nan 0.000 0.572 789 P HA -0.234 nan 4.420 nan 0.000 0.217 789 P C 1.344 178.763 177.300 0.198 0.000 1.148 789 P CA 1.253 64.375 63.100 0.036 0.000 0.828 789 P CB -0.171 31.491 31.700 -0.065 0.000 0.783 790 Y N 1.961 122.458 120.300 0.328 0.000 2.151 790 Y HA -0.205 4.341 4.550 -0.006 0.000 0.284 790 Y C 2.091 178.067 175.900 0.128 0.000 1.166 790 Y CA 1.926 60.141 58.100 0.191 0.000 1.163 790 Y CB -0.936 37.592 38.460 0.114 0.000 0.974 790 Y HN -0.116 nan 8.280 nan 0.000 0.511 791 V N -2.717 117.246 119.914 0.082 0.000 3.354 791 V HA 0.017 4.134 4.120 -0.005 0.000 0.258 791 V C 1.618 177.683 176.094 -0.048 0.000 1.159 791 V CA 1.073 63.340 62.300 -0.056 0.000 1.125 791 V CB 0.070 31.934 31.823 0.069 0.000 0.774 791 V HN 0.295 nan 8.190 nan 0.000 0.464 792 Q N 0.587 120.389 119.800 0.005 0.000 2.324 792 Q HA 0.448 4.785 4.340 -0.005 0.000 0.207 792 Q C 0.799 176.792 176.000 -0.012 0.000 0.928 792 Q CA 0.592 56.393 55.803 -0.003 0.000 0.890 792 Q CB 0.786 29.532 28.738 0.013 0.000 1.001 792 Q HN 0.613 nan 8.270 nan 0.000 0.517 793 I N 2.103 122.668 120.570 -0.008 0.000 2.396 793 I HA 0.102 4.269 4.170 -0.005 0.000 0.292 793 I C 0.212 176.327 176.117 -0.004 0.000 0.999 793 I CA -0.013 61.286 61.300 -0.002 0.000 1.310 793 I CB 0.904 38.909 38.000 0.008 0.000 1.404 793 I HN 0.192 nan 8.210 nan 0.000 0.496 794 Q N 0.000 119.805 119.800 0.008 0.000 2.315 794 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 794 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 794 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 794 Q HN 0.000 nan 8.270 nan 0.000 0.481