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 3hmn_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 XXXXXXXXVG TVNYMPPEAI KDMXXXXXXX XXXXXISPKS 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 0.000 176.526 176.600 -0.123 0.000 1.382 516 E CA 0.000 56.342 56.400 -0.096 0.000 0.976 516 E CB 0.000 29.632 29.700 -0.113 0.000 0.812 517 C N 0.441 119.656 119.300 -0.142 0.000 3.080 517 C HA 0.723 5.184 4.460 0.001 0.000 0.307 517 C C -1.002 173.866 174.990 -0.204 0.000 1.311 517 C CA -0.560 58.371 59.018 -0.144 0.000 1.533 517 C CB 0.941 28.622 27.740 -0.099 0.000 1.970 517 C HN 0.473 nan 8.230 nan 0.000 0.467 518 I N 1.611 122.061 120.570 -0.201 0.000 2.466 518 I HA 0.365 4.535 4.170 0.001 0.000 0.289 518 I C -0.190 175.818 176.117 -0.183 0.000 1.026 518 I CA 0.081 61.187 61.300 -0.323 0.000 1.078 518 I CB 1.789 39.481 38.000 -0.513 0.000 1.249 518 I HN 0.569 nan 8.210 nan 0.000 0.429 519 S N 5.579 121.159 115.700 -0.199 0.000 2.457 519 S HA 0.630 5.100 4.470 0.001 0.000 0.289 519 S C -0.684 173.877 174.600 -0.064 0.000 1.163 519 S CA -0.407 57.752 58.200 -0.068 0.000 1.078 519 S CB 0.709 63.888 63.200 -0.035 0.000 0.987 519 S HN 0.353 nan 8.310 nan 0.000 0.482 520 V N 7.074 127.032 119.914 0.073 0.000 2.447 520 V HA 0.498 4.619 4.120 0.001 0.000 0.292 520 V C -0.385 175.791 176.094 0.137 0.000 1.021 520 V CA -0.970 61.397 62.300 0.111 0.000 0.850 520 V CB 1.409 33.256 31.823 0.039 0.000 1.005 520 V HN 0.985 nan 8.190 nan 0.000 0.426 521 K N 3.257 123.726 120.400 0.115 0.000 3.148 521 K HA -0.199 4.121 4.320 0.001 0.000 0.267 521 K C 0.936 177.560 176.600 0.041 0.000 0.996 521 K CA 0.894 57.221 56.287 0.065 0.000 0.737 521 K CB -1.435 31.086 32.500 0.034 0.000 1.308 521 K HN 1.844 nan 8.250 nan 0.000 0.470 522 G N 0.482 109.305 108.800 0.039 0.000 2.338 522 G HA2 -0.335 3.625 3.960 0.001 0.000 0.296 522 G HA3 -0.335 3.625 3.960 0.001 0.000 0.296 522 G C -0.238 174.645 174.900 -0.028 0.000 1.040 522 G CA 0.739 45.842 45.100 0.005 0.000 1.004 522 G HN 0.449 nan 8.290 nan 0.000 0.509 523 R N -0.463 120.019 120.500 -0.031 0.000 2.515 523 R HA 0.344 4.684 4.340 0.001 0.000 0.291 523 R C -0.071 176.097 176.300 -0.219 0.000 1.046 523 R CA -1.090 54.915 56.100 -0.158 0.000 0.914 523 R CB 1.254 31.440 30.300 -0.190 0.000 1.191 523 R HN 0.158 nan 8.270 nan 0.000 0.435 524 I N 4.052 124.456 120.570 -0.277 0.000 2.416 524 I HA 0.211 4.382 4.170 0.001 0.000 0.288 524 I C -0.176 175.725 176.117 -0.361 0.000 1.051 524 I CA -0.277 60.899 61.300 -0.207 0.000 1.375 524 I CB -0.035 37.880 38.000 -0.142 0.000 1.407 524 I HN 0.488 nan 8.210 nan 0.000 0.516 525 Y N 3.406 123.639 120.300 -0.112 0.000 2.393 525 Y HA 0.401 4.952 4.550 0.002 0.000 0.341 525 Y C 0.558 176.399 175.900 -0.098 0.000 0.988 525 Y CA -0.798 57.252 58.100 -0.083 0.000 1.078 525 Y CB 1.948 40.356 38.460 -0.087 0.000 1.203 525 Y HN 0.559 nan 8.280 nan 0.000 0.453 526 S N 2.714 118.458 115.700 0.073 0.000 2.475 526 S HA 0.642 5.113 4.470 0.001 0.000 0.298 526 S C -0.689 173.922 174.600 0.017 0.000 1.119 526 S CA -0.843 57.362 58.200 0.007 0.000 1.085 526 S CB 0.914 64.111 63.200 -0.006 0.000 1.028 526 S HN 0.562 nan 8.310 nan 0.000 0.489 527 I N 3.795 124.341 120.570 -0.039 0.000 2.308 527 I HA 0.102 4.273 4.170 0.001 0.000 0.293 527 I C 1.066 177.203 176.117 0.034 0.000 1.078 527 I CA -0.435 60.851 61.300 -0.024 0.000 1.292 527 I CB 0.419 38.326 38.000 -0.156 0.000 1.423 527 I HN 0.690 nan 8.210 nan 0.000 0.493 528 L N 6.358 127.624 121.223 0.072 0.000 2.005 528 L HA -0.071 4.269 4.340 0.001 0.000 0.207 528 L C 0.760 177.683 176.870 0.088 0.000 1.072 528 L CA 1.461 56.342 54.840 0.069 0.000 0.744 528 L CB -0.364 41.736 42.059 0.068 0.000 0.895 528 L HN 0.675 nan 8.230 nan 0.000 0.433 529 K N -1.415 119.066 120.400 0.136 0.000 2.658 529 K HA 0.289 4.610 4.320 0.001 0.000 0.293 529 K C -1.174 175.561 176.600 0.226 0.000 1.026 529 K CA -0.829 55.550 56.287 0.153 0.000 0.871 529 K CB 1.268 33.824 32.500 0.093 0.000 1.524 529 K HN -0.192 nan 8.250 nan 0.000 0.400 530 Q N 1.646 121.547 119.800 0.169 0.000 2.256 530 Q HA 0.380 4.721 4.340 0.001 0.000 0.254 530 Q C -0.951 175.023 176.000 -0.043 0.000 0.916 530 Q CA -0.692 55.103 55.803 -0.012 0.000 0.932 530 Q CB 0.856 29.536 28.738 -0.097 0.000 1.207 530 Q HN 0.543 nan 8.270 nan 0.000 0.426 531 I N 4.694 125.211 120.570 -0.088 0.000 2.371 531 I HA 0.364 4.534 4.170 0.001 0.000 0.290 531 I C 1.069 177.142 176.117 -0.073 0.000 1.028 531 I CA 0.226 61.497 61.300 -0.048 0.000 1.345 531 I CB 0.538 38.521 38.000 -0.028 0.000 1.407 531 I HN 1.047 nan 8.210 nan 0.000 0.501 532 G N 5.546 114.324 108.800 -0.037 0.000 2.564 532 G HA2 -0.233 3.727 3.960 0.001 0.000 0.273 532 G HA3 -0.233 3.727 3.960 0.001 0.000 0.273 532 G C -0.196 174.675 174.900 -0.047 0.000 1.242 532 G CA 0.053 45.133 45.100 -0.033 0.000 0.951 532 G HN 1.239 nan 8.290 nan 0.000 0.564 533 S N -1.474 114.198 115.700 -0.047 0.000 2.333 533 S HA 0.637 5.107 4.470 0.001 0.000 0.208 533 S C 0.048 174.627 174.600 -0.035 0.000 0.911 533 S CA 0.519 58.689 58.200 -0.049 0.000 1.075 533 S CB 0.706 63.895 63.200 -0.019 0.000 1.293 533 S HN 2.280 nan 8.310 nan 0.000 0.396 534 G N 0.753 109.522 108.800 -0.051 0.000 2.547 534 G HA2 0.694 4.655 3.960 0.001 0.000 0.291 534 G HA3 0.694 4.655 3.960 0.001 0.000 0.291 534 G C 0.172 175.072 174.900 -0.001 0.000 1.211 534 G CA -0.587 44.496 45.100 -0.028 0.000 0.950 534 G HN 1.137 nan 8.290 nan 0.000 0.504 535 G N -1.479 107.326 108.800 0.009 0.000 2.533 535 G HA2 0.536 4.496 3.960 0.001 0.000 0.310 535 G HA3 0.536 4.496 3.960 0.001 0.000 0.310 535 G C 0.640 175.560 174.900 0.034 0.000 1.266 535 G CA 1.035 46.152 45.100 0.029 0.000 0.967 535 G HN 1.993 nan 8.290 nan 0.000 0.493 536 S N 0.482 116.220 115.700 0.064 0.000 2.361 536 S HA -0.238 4.233 4.470 0.001 0.000 0.247 536 S C 0.537 175.128 174.600 -0.015 0.000 1.218 536 S CA 1.504 59.736 58.200 0.054 0.000 1.502 536 S CB -1.760 61.458 63.200 0.030 0.000 1.893 536 S HN 1.856 nan 8.310 nan 0.000 0.610 537 S N 1.254 116.946 115.700 -0.012 0.000 2.500 537 S HA 0.748 5.219 4.470 0.001 0.000 0.301 537 S C -1.152 173.444 174.600 -0.005 0.000 1.092 537 S CA -0.630 57.538 58.200 -0.054 0.000 1.030 537 S CB 1.267 64.406 63.200 -0.102 0.000 1.031 537 S HN 0.542 nan 8.310 nan 0.000 0.483 538 K N 2.671 123.088 120.400 0.028 0.000 2.501 538 K HA 0.528 4.848 4.320 0.001 0.000 0.252 538 K C -1.597 174.874 176.600 -0.215 0.000 0.934 538 K CA -0.844 55.368 56.287 -0.125 0.000 0.797 538 K CB 2.160 34.573 32.500 -0.145 0.000 1.270 538 K HN 0.393 nan 8.250 nan 0.000 0.431 539 V N 3.126 122.840 119.914 -0.334 0.000 2.435 539 V HA 0.511 4.632 4.120 0.001 0.000 0.290 539 V C -0.887 174.959 176.094 -0.413 0.000 1.030 539 V CA -0.661 61.502 62.300 -0.229 0.000 0.881 539 V CB 0.538 32.296 31.823 -0.108 0.000 0.983 539 V HN 0.542 nan 8.190 nan 0.000 0.445 540 F N 1.929 121.913 119.950 0.057 0.000 2.507 540 F HA 0.450 4.978 4.527 0.001 0.000 0.325 540 F C 0.279 176.104 175.800 0.042 0.000 1.116 540 F CA -0.569 57.457 58.000 0.043 0.000 0.930 540 F CB 1.860 40.880 39.000 0.033 0.000 1.146 540 F HN 0.423 nan 8.300 nan 0.000 0.447 541 Q N 3.626 123.559 119.800 0.222 0.000 2.293 541 Q HA 0.535 4.876 4.340 0.001 0.000 0.263 541 Q C -0.963 175.137 176.000 0.168 0.000 1.002 541 Q CA -0.333 55.565 55.803 0.157 0.000 0.910 541 Q CB 0.958 29.762 28.738 0.109 0.000 1.185 541 Q HN 0.669 nan 8.270 nan 0.000 0.401 542 V N 1.573 121.584 119.914 0.162 0.000 3.130 542 V HA 0.691 4.811 4.120 0.001 0.000 0.310 542 V C -1.191 175.030 176.094 0.210 0.000 1.158 542 V CA -1.114 61.288 62.300 0.170 0.000 1.029 542 V CB 2.032 33.956 31.823 0.168 0.000 1.057 542 V HN 0.707 nan 8.190 nan 0.000 0.436 543 L N 2.965 124.310 121.223 0.203 0.000 2.365 543 L HA 0.585 4.925 4.340 0.001 0.000 0.273 543 L C -0.161 176.829 176.870 0.200 0.000 1.000 543 L CA -0.673 54.277 54.840 0.183 0.000 0.819 543 L CB 2.152 44.256 42.059 0.076 0.000 1.284 543 L HN 1.028 nan 8.230 nan 0.000 0.418 544 N N 1.002 119.822 118.700 0.200 0.000 2.366 544 N HA 0.002 4.743 4.740 0.001 0.000 0.277 544 N C 0.647 176.104 175.510 -0.089 0.000 1.275 544 N CA -0.412 52.593 53.050 -0.076 0.000 0.964 544 N CB 0.374 38.825 38.487 -0.060 0.000 1.167 544 N HN 0.702 nan 8.380 nan 0.000 0.568 545 E N -0.244 119.860 120.200 -0.159 0.000 2.130 545 E HA -0.208 4.143 4.350 0.001 0.000 0.196 545 E C 0.425 176.991 176.600 -0.057 0.000 0.998 545 E CA 1.276 57.613 56.400 -0.105 0.000 0.806 545 E CB -0.022 29.608 29.700 -0.117 0.000 0.738 545 E HN 0.581 nan 8.360 nan 0.000 0.459 546 K N 0.244 120.620 120.400 -0.040 0.000 2.504 546 K HA 0.054 4.375 4.320 0.001 0.000 0.199 546 K C -0.223 176.369 176.600 -0.014 0.000 1.028 546 K CA -0.023 56.250 56.287 -0.022 0.000 1.164 546 K CB 0.492 32.983 32.500 -0.016 0.000 0.877 546 K HN -0.039 nan 8.250 nan 0.000 0.508 547 K N 0.477 120.872 120.400 -0.008 0.000 3.129 547 K HA -0.210 4.111 4.320 0.001 0.000 0.273 547 K C -0.756 175.832 176.600 -0.020 0.000 1.123 547 K CA 0.916 57.200 56.287 -0.006 0.000 0.800 547 K CB -2.139 30.354 32.500 -0.012 0.000 1.238 547 K HN 0.486 nan 8.250 nan 0.000 0.492 548 Q N 0.078 119.869 119.800 -0.016 0.000 2.261 548 Q HA 0.476 4.816 4.340 0.001 0.000 0.252 548 Q C 0.393 176.255 176.000 -0.229 0.000 0.915 548 Q CA -0.402 55.324 55.803 -0.128 0.000 0.915 548 Q CB 1.468 30.135 28.738 -0.120 0.000 1.204 548 Q HN 0.297 nan 8.270 nan 0.000 0.421 549 I N 2.637 122.995 120.570 -0.355 0.000 2.428 549 I HA 0.257 4.427 4.170 0.001 0.000 0.289 549 I C -1.275 174.503 176.117 -0.565 0.000 1.019 549 I CA -0.230 60.908 61.300 -0.268 0.000 1.351 549 I CB 0.361 38.282 38.000 -0.130 0.000 1.412 549 I HN 0.593 nan 8.210 nan 0.000 0.513 550 Y N 4.855 125.195 120.300 0.066 0.000 2.669 550 Y HA 0.707 5.256 4.550 -0.001 0.000 0.335 550 Y C -0.174 175.761 175.900 0.060 0.000 1.116 550 Y CA -0.973 57.165 58.100 0.064 0.000 1.081 550 Y CB 1.660 40.141 38.460 0.033 0.000 1.297 550 Y HN 0.488 nan 8.280 nan 0.000 0.484 551 A N 1.549 124.516 122.820 0.245 0.000 2.318 551 A HA 0.776 5.096 4.320 0.001 0.000 0.317 551 A C -1.270 176.390 177.584 0.125 0.000 1.159 551 A CA -0.535 51.595 52.037 0.155 0.000 0.799 551 A CB 0.255 19.321 19.000 0.111 0.000 1.194 551 A HN 0.659 nan 8.150 nan 0.000 0.479 552 I N 2.587 123.237 120.570 0.133 0.000 2.354 552 I HA 0.255 4.425 4.170 0.001 0.000 0.286 552 I C 0.213 176.466 176.117 0.226 0.000 1.007 552 I CA -0.404 60.975 61.300 0.131 0.000 1.167 552 I CB 1.616 39.652 38.000 0.061 0.000 1.320 552 I HN 0.666 nan 8.210 nan 0.000 0.458 553 K N 6.828 127.328 120.400 0.168 0.000 2.276 553 K HA 0.182 4.503 4.320 0.001 0.000 0.285 553 K C -1.307 175.455 176.600 0.269 0.000 1.062 553 K CA -0.339 56.032 56.287 0.140 0.000 0.918 553 K CB 0.772 33.282 32.500 0.016 0.000 1.055 553 K HN 0.447 nan 8.250 nan 0.000 0.477 554 Y N 4.128 124.537 120.300 0.182 0.000 2.341 554 Y HA 0.418 4.968 4.550 0.001 0.000 0.337 554 Y C -1.359 174.564 175.900 0.038 0.000 1.014 554 Y CA -0.718 57.488 58.100 0.175 0.000 1.111 554 Y CB 1.180 39.850 38.460 0.350 0.000 1.194 554 Y HN 0.203 nan 8.280 nan 0.000 0.462 555 V N 6.383 125.839 119.914 -0.764 0.000 2.531 555 V HA 0.278 4.399 4.120 0.001 0.000 0.301 555 V C -0.620 174.964 176.094 -0.851 0.000 1.034 555 V CA -1.172 60.724 62.300 -0.674 0.000 0.865 555 V CB 1.551 33.174 31.823 -0.333 0.000 0.995 555 V HN 0.822 nan 8.190 nan 0.000 0.424 556 N N 3.769 122.085 118.700 -0.640 0.000 2.444 556 N HA 0.371 5.111 4.740 0.001 0.000 0.271 556 N C 0.226 175.687 175.510 -0.082 0.000 1.069 556 N CA -0.210 52.684 53.050 -0.259 0.000 0.965 556 N CB 1.514 39.982 38.487 -0.031 0.000 1.092 556 N HN 0.691 nan 8.380 nan 0.000 0.476 557 L N 2.509 123.712 121.223 -0.033 0.000 2.640 557 L HA 0.228 4.568 4.340 0.001 0.000 0.230 557 L C 1.524 178.383 176.870 -0.018 0.000 1.123 557 L CA 0.059 54.887 54.840 -0.020 0.000 0.900 557 L CB 0.108 42.146 42.059 -0.036 0.000 1.146 557 L HN 0.556 nan 8.230 nan 0.000 0.484 558 E N 0.627 120.831 120.200 0.007 0.000 2.265 558 E HA -0.164 4.186 4.350 0.001 0.000 0.196 558 E C 1.024 177.622 176.600 -0.004 0.000 0.996 558 E CA 0.782 57.188 56.400 0.010 0.000 0.832 558 E CB 0.271 29.992 29.700 0.035 0.000 0.756 558 E HN 0.363 nan 8.360 nan 0.000 0.491 559 E N -0.517 119.678 120.200 -0.009 0.000 2.501 559 E HA 0.170 4.521 4.350 0.001 0.000 0.200 559 E C -0.376 176.197 176.600 -0.045 0.000 1.016 559 E CA -0.080 56.310 56.400 -0.018 0.000 0.921 559 E CB 1.011 30.709 29.700 -0.004 0.000 1.034 559 E HN 0.055 nan 8.360 nan 0.000 0.468 560 A N 2.412 125.190 122.820 -0.070 0.000 2.309 560 A HA 0.275 4.596 4.320 0.001 0.000 0.290 560 A C 0.083 177.586 177.584 -0.134 0.000 1.206 560 A CA -0.706 51.249 52.037 -0.137 0.000 0.850 560 A CB 0.154 19.031 19.000 -0.205 0.000 1.118 560 A HN 0.040 nan 8.150 nan 0.000 0.523 561 D N 2.151 122.469 120.400 -0.136 0.000 2.393 561 D HA 0.029 4.670 4.640 0.001 0.000 0.246 561 D C 0.673 176.890 176.300 -0.138 0.000 1.275 561 D CA -0.431 53.502 54.000 -0.113 0.000 0.979 561 D CB 0.452 41.198 40.800 -0.090 0.000 1.101 561 D HN 0.310 nan 8.370 nan 0.000 0.505 562 N N -0.560 118.078 118.700 -0.103 0.000 2.188 562 N HA -0.176 4.564 4.740 0.001 0.000 0.184 562 N C 1.527 176.970 175.510 -0.112 0.000 1.018 562 N CA 0.872 53.863 53.050 -0.099 0.000 0.858 562 N CB -0.353 38.093 38.487 -0.068 0.000 0.989 562 N HN 0.634 nan 8.380 nan 0.000 0.426 563 Q N 0.445 120.183 119.800 -0.103 0.000 2.084 563 Q HA -0.089 4.251 4.340 0.001 0.000 0.202 563 Q C 1.385 177.297 176.000 -0.146 0.000 0.978 563 Q CA 1.537 57.282 55.803 -0.097 0.000 0.844 563 Q CB 0.050 28.744 28.738 -0.073 0.000 0.898 563 Q HN 0.289 nan 8.270 nan 0.000 0.426 564 T N 1.296 115.715 114.554 -0.225 0.000 2.674 564 T HA -0.129 4.222 4.350 0.001 0.000 0.265 564 T C 1.823 176.155 174.700 -0.614 0.000 1.039 564 T CA 1.219 63.063 62.100 -0.427 0.000 1.150 564 T CB -0.266 68.297 68.868 -0.508 0.000 0.864 564 T HN 0.235 nan 8.240 nan 0.000 0.427 565 L N 1.024 121.982 121.223 -0.441 0.000 2.012 565 L HA -0.175 4.166 4.340 0.001 0.000 0.210 565 L C 2.663 179.445 176.870 -0.146 0.000 1.073 565 L CA 1.515 56.174 54.840 -0.302 0.000 0.748 565 L CB -0.605 41.348 42.059 -0.177 0.000 0.891 565 L HN 0.236 nan 8.230 nan 0.000 0.431 566 D N -0.169 120.162 120.400 -0.116 0.000 2.104 566 D HA -0.189 4.451 4.640 0.001 0.000 0.194 566 D C 2.289 178.583 176.300 -0.009 0.000 0.994 566 D CA 1.755 55.724 54.000 -0.052 0.000 0.830 566 D CB 0.054 40.825 40.800 -0.048 0.000 0.959 566 D HN 0.353 nan 8.370 nan 0.000 0.452 567 S N -1.141 114.553 115.700 -0.010 0.000 2.406 567 S HA -0.141 4.329 4.470 0.001 0.000 0.228 567 S C 2.130 176.838 174.600 0.178 0.000 1.020 567 S CA 0.424 58.665 58.200 0.069 0.000 0.965 567 S CB -0.726 62.511 63.200 0.061 0.000 0.798 567 S HN 0.210 nan 8.310 nan 0.000 0.488 568 Y N 2.372 122.634 120.300 -0.064 0.000 2.200 568 Y HA 0.125 4.676 4.550 0.001 0.000 0.290 568 Y C 2.737 178.574 175.900 -0.104 0.000 1.137 568 Y CA 0.621 58.667 58.100 -0.091 0.000 1.163 568 Y CB -0.791 37.608 38.460 -0.101 0.000 0.988 568 Y HN 0.264 nan 8.280 nan 0.000 0.518 569 R N -0.091 120.458 120.500 0.080 0.000 2.092 569 R HA -0.143 4.198 4.340 0.001 0.000 0.231 569 R C 2.178 178.468 176.300 -0.017 0.000 1.119 569 R CA 1.174 57.268 56.100 -0.010 0.000 0.970 569 R CB -0.396 29.896 30.300 -0.014 0.000 0.864 569 R HN 0.373 nan 8.270 nan 0.000 0.440 570 N N 0.938 119.658 118.700 0.033 0.000 2.120 570 N HA -0.220 4.520 4.740 0.001 0.000 0.188 570 N C 1.720 177.319 175.510 0.147 0.000 1.024 570 N CA 1.268 54.365 53.050 0.078 0.000 0.852 570 N CB 0.160 38.723 38.487 0.126 0.000 1.003 570 N HN 0.263 nan 8.380 nan 0.000 0.424 571 E N 0.478 120.736 120.200 0.097 0.000 2.106 571 E HA -0.066 4.284 4.350 0.001 0.000 0.192 571 E C 2.115 178.697 176.600 -0.031 0.000 0.984 571 E CA 0.702 57.142 56.400 0.066 0.000 0.806 571 E CB 0.007 29.672 29.700 -0.058 0.000 0.750 571 E HN 0.392 nan 8.360 nan 0.000 0.458 572 I N 0.713 121.212 120.570 -0.119 0.000 2.286 572 I HA -0.253 3.917 4.170 0.001 0.000 0.248 572 I C 2.449 178.467 176.117 -0.166 0.000 1.115 572 I CA 0.933 62.086 61.300 -0.246 0.000 1.392 572 I CB -0.302 37.442 38.000 -0.426 0.000 1.065 572 I HN 0.210 nan 8.210 nan 0.000 0.418 573 A N 0.318 123.077 122.820 -0.103 0.000 1.858 573 A HA -0.248 4.072 4.320 0.001 0.000 0.216 573 A C 2.196 179.727 177.584 -0.089 0.000 1.190 573 A CA 1.630 53.598 52.037 -0.114 0.000 0.617 573 A CB -1.143 17.743 19.000 -0.191 0.000 0.827 573 A HN 0.400 nan 8.150 nan 0.000 0.443 574 Y N -1.127 119.200 120.300 0.045 0.000 2.200 574 Y HA -0.141 4.409 4.550 0.001 0.000 0.290 574 Y C 2.305 178.342 175.900 0.228 0.000 1.137 574 Y CA 1.207 59.371 58.100 0.106 0.000 1.163 574 Y CB -0.209 38.353 38.460 0.168 0.000 0.988 574 Y HN 0.354 nan 8.280 nan 0.000 0.518 575 L N 0.719 122.158 121.223 0.360 0.000 2.017 575 L HA -0.257 4.083 4.340 0.001 0.000 0.208 575 L C 2.018 178.955 176.870 0.111 0.000 1.073 575 L CA 1.901 56.851 54.840 0.183 0.000 0.745 575 L CB -1.065 40.895 42.059 -0.163 0.000 0.894 575 L HN 0.164 nan 8.230 nan 0.000 0.432 576 N N -0.260 118.476 118.700 0.060 0.000 2.104 576 N HA -0.262 4.478 4.740 0.001 0.000 0.190 576 N C 1.911 177.462 175.510 0.069 0.000 1.024 576 N CA 1.735 54.831 53.050 0.076 0.000 0.853 576 N CB -0.093 38.462 38.487 0.113 0.000 1.008 576 N HN 0.350 nan 8.380 nan 0.000 0.424 577 K N 0.129 120.558 120.400 0.049 0.000 2.044 577 K HA 0.158 4.478 4.320 0.001 0.000 0.204 577 K C 1.847 178.457 176.600 0.017 0.000 1.049 577 K CA 0.835 57.131 56.287 0.015 0.000 0.945 577 K CB -0.216 32.245 32.500 -0.065 0.000 0.724 577 K HN 0.171 nan 8.250 nan 0.000 0.440 578 L N 0.850 122.063 121.223 -0.016 0.000 2.465 578 L HA -0.062 4.278 4.340 0.001 0.000 0.224 578 L C 2.298 179.221 176.870 0.089 0.000 1.145 578 L CA 0.564 55.346 54.840 -0.097 0.000 0.834 578 L CB -0.376 41.574 42.059 -0.182 0.000 0.944 578 L HN 0.353 nan 8.230 nan 0.000 0.451 579 Q N 0.531 120.393 119.800 0.103 0.000 2.062 579 Q HA -0.278 4.063 4.340 0.001 0.000 0.209 579 Q C 2.130 178.179 176.000 0.082 0.000 0.996 579 Q CA 2.245 58.094 55.803 0.077 0.000 0.859 579 Q CB -0.163 28.596 28.738 0.035 0.000 0.920 579 Q HN 0.585 nan 8.270 nan 0.000 0.415 580 Q N -0.586 119.273 119.800 0.098 0.000 2.515 580 Q HA -0.146 4.194 4.340 0.001 0.000 0.212 580 Q C 0.431 176.402 176.000 -0.049 0.000 0.970 580 Q CA 1.272 57.087 55.803 0.019 0.000 0.941 580 Q CB 0.071 28.794 28.738 -0.024 0.000 0.998 580 Q HN 0.582 nan 8.270 nan 0.000 0.518 581 H N -0.076 119.001 119.070 0.012 0.000 2.516 581 H HA 0.294 4.851 4.556 0.002 0.000 0.284 581 H C 0.065 175.411 175.328 0.029 0.000 0.999 581 H CA 0.836 56.903 56.048 0.031 0.000 1.303 581 H CB 0.974 30.766 29.762 0.051 0.000 1.452 581 H HN 0.170 nan 8.280 nan 0.000 0.530 582 S N 0.202 115.983 115.700 0.136 0.000 2.548 582 S HA 0.122 4.593 4.470 0.001 0.000 0.276 582 S C -0.551 174.085 174.600 0.061 0.000 1.129 582 S CA -0.803 57.448 58.200 0.085 0.000 0.931 582 S CB 1.077 64.326 63.200 0.081 0.000 1.068 582 S HN 0.412 nan 8.310 nan 0.000 0.480 583 D N 2.775 123.201 120.400 0.044 0.000 2.328 583 D HA 0.084 4.725 4.640 0.001 0.000 0.226 583 D C 0.558 176.879 176.300 0.035 0.000 1.066 583 D CA -0.041 53.979 54.000 0.034 0.000 0.861 583 D CB 0.185 41.003 40.800 0.029 0.000 0.912 583 D HN 0.266 nan 8.370 nan 0.000 0.521 584 K N 0.362 120.788 120.400 0.044 0.000 2.404 584 K HA 0.181 4.502 4.320 0.001 0.000 0.194 584 K C 0.464 177.111 176.600 0.078 0.000 1.023 584 K CA -0.280 56.038 56.287 0.051 0.000 1.094 584 K CB 0.953 33.478 32.500 0.043 0.000 0.841 584 K HN 0.253 nan 8.250 nan 0.000 0.523 585 I N 1.478 122.095 120.570 0.078 0.000 2.392 585 I HA 0.196 4.366 4.170 0.001 0.000 0.295 585 I C 0.581 176.724 176.117 0.042 0.000 0.985 585 I CA -1.872 59.490 61.300 0.102 0.000 1.221 585 I CB 0.856 38.952 38.000 0.160 0.000 1.366 585 I HN -0.111 nan 8.210 nan 0.000 0.467 586 I N 5.510 126.086 120.570 0.009 0.000 2.775 586 I HA -0.079 4.092 4.170 0.001 0.000 0.290 586 I C 0.822 176.901 176.117 -0.063 0.000 1.203 586 I CA 0.269 61.551 61.300 -0.031 0.000 1.433 586 I CB 0.128 38.093 38.000 -0.058 0.000 1.354 586 I HN 0.522 nan 8.210 nan 0.000 0.579 587 R N 6.444 126.881 120.500 -0.105 0.000 2.316 587 R HA 0.379 4.720 4.340 0.001 0.000 0.314 587 R C -1.271 174.851 176.300 -0.297 0.000 1.069 587 R CA -0.336 55.614 56.100 -0.252 0.000 0.959 587 R CB 0.408 30.461 30.300 -0.413 0.000 0.987 587 R HN 0.589 nan 8.270 nan 0.000 0.446 588 L N 6.538 127.624 121.223 -0.227 0.000 2.272 588 L HA 0.281 4.622 4.340 0.001 0.000 0.284 588 L C -0.655 176.154 176.870 -0.101 0.000 1.045 588 L CA -0.016 54.762 54.840 -0.103 0.000 0.842 588 L CB 0.640 42.693 42.059 -0.011 0.000 1.224 588 L HN 0.777 nan 8.230 nan 0.000 0.430 589 Y N 1.742 122.083 120.300 0.068 0.000 2.286 589 Y HA 0.170 4.720 4.550 0.001 0.000 0.293 589 Y C 0.780 176.689 175.900 0.016 0.000 1.124 589 Y CA 0.504 58.627 58.100 0.038 0.000 1.178 589 Y CB 0.299 38.754 38.460 -0.009 0.000 1.010 589 Y HN 0.620 nan 8.280 nan 0.000 0.536 590 D N -2.714 117.790 120.400 0.174 0.000 2.728 590 D HA 0.214 4.854 4.640 0.001 0.000 0.249 590 D C -1.778 174.616 176.300 0.156 0.000 1.225 590 D CA -0.700 53.340 54.000 0.066 0.000 0.748 590 D CB 0.899 41.717 40.800 0.029 0.000 1.326 590 D HN -0.082 nan 8.370 nan 0.000 0.426 591 Y N -0.819 119.514 120.300 0.055 0.000 2.597 591 Y HA 0.741 5.292 4.550 0.002 0.000 0.340 591 Y C -1.190 174.771 175.900 0.102 0.000 1.097 591 Y CA -1.026 57.119 58.100 0.075 0.000 1.037 591 Y CB 1.469 39.958 38.460 0.048 0.000 1.305 591 Y HN 0.214 nan 8.280 nan 0.000 0.463 592 E N 2.490 122.899 120.200 0.349 0.000 2.224 592 E HA 0.637 4.987 4.350 0.001 0.000 0.265 592 E C -1.981 174.770 176.600 0.252 0.000 0.878 592 E CA -0.978 55.593 56.400 0.285 0.000 0.759 592 E CB 2.204 32.134 29.700 0.383 0.000 1.164 592 E HN 0.802 nan 8.360 nan 0.000 0.414 593 I N 4.432 125.073 120.570 0.119 0.000 2.512 593 I HA 0.413 4.584 4.170 0.001 0.000 0.287 593 I C -0.673 175.346 176.117 -0.164 0.000 1.069 593 I CA -0.106 61.182 61.300 -0.020 0.000 1.056 593 I CB 1.577 39.633 38.000 0.093 0.000 1.229 593 I HN 0.734 nan 8.210 nan 0.000 0.429 594 T N 1.336 115.653 114.554 -0.395 0.000 2.676 594 T HA 0.425 4.776 4.350 0.001 0.000 0.269 594 T C 0.369 174.914 174.700 -0.258 0.000 0.952 594 T CA -0.410 61.480 62.100 -0.350 0.000 1.040 594 T CB 1.266 69.826 68.868 -0.513 0.000 1.352 594 T HN 0.446 nan 8.240 nan 0.000 0.554 595 D N -0.149 120.142 120.400 -0.180 0.000 2.289 595 D HA 0.084 4.724 4.640 0.001 0.000 0.207 595 D C 1.911 178.157 176.300 -0.090 0.000 0.966 595 D CA 0.896 54.831 54.000 -0.108 0.000 0.868 595 D CB 0.056 40.818 40.800 -0.063 0.000 0.943 595 D HN 0.457 nan 8.370 nan 0.000 0.514 596 Q N -0.883 118.855 119.800 -0.103 0.000 2.297 596 Q HA 0.111 4.452 4.340 0.001 0.000 0.203 596 Q C -0.111 175.939 176.000 0.083 0.000 0.931 596 Q CA 0.511 56.334 55.803 0.032 0.000 0.885 596 Q CB 0.269 29.108 28.738 0.168 0.000 0.991 596 Q HN 0.446 nan 8.270 nan 0.000 0.498 597 Y N -3.049 117.214 120.300 -0.060 0.000 2.689 597 Y HA 0.687 5.237 4.550 0.000 0.000 0.333 597 Y C -1.318 174.466 175.900 -0.193 0.000 1.208 597 Y CA -1.959 56.041 58.100 -0.167 0.000 1.055 597 Y CB 0.991 39.372 38.460 -0.132 0.000 1.304 597 Y HN -0.213 nan 8.280 nan 0.000 0.455 598 I N 1.927 122.448 120.570 -0.082 0.000 2.582 598 I HA 0.397 4.567 4.170 0.001 0.000 0.292 598 I C -1.646 174.446 176.117 -0.042 0.000 1.066 598 I CA -0.963 60.308 61.300 -0.048 0.000 1.053 598 I CB 2.071 40.022 38.000 -0.081 0.000 1.241 598 I HN 0.543 nan 8.210 nan 0.000 0.421 599 Y N 5.372 125.859 120.300 0.313 0.000 2.364 599 Y HA 0.612 5.163 4.550 0.002 0.000 0.340 599 Y C -0.233 175.764 175.900 0.163 0.000 0.975 599 Y CA -0.922 57.321 58.100 0.239 0.000 1.089 599 Y CB 2.044 40.641 38.460 0.229 0.000 1.192 599 Y HN 0.357 nan 8.280 nan 0.000 0.454 600 M N 3.883 123.644 119.600 0.268 0.000 2.134 600 M HA 0.438 4.919 4.480 0.001 0.000 0.310 600 M C -1.278 175.082 176.300 0.101 0.000 0.966 600 M CA -0.802 54.600 55.300 0.169 0.000 0.922 600 M CB 1.617 34.255 32.600 0.064 0.000 1.537 600 M HN 0.248 nan 8.290 nan 0.000 0.424 601 V N 5.189 125.139 119.914 0.060 0.000 2.432 601 V HA 0.455 4.575 4.120 0.001 0.000 0.271 601 V C 0.061 176.236 176.094 0.134 0.000 1.046 601 V CA 0.083 62.356 62.300 -0.045 0.000 0.945 601 V CB 0.745 32.428 31.823 -0.234 0.000 0.992 601 V HN 0.885 nan 8.190 nan 0.000 0.471 602 M N 2.731 122.453 119.600 0.204 0.000 2.619 602 M HA 0.462 4.942 4.480 0.001 0.000 0.297 602 M C -0.122 176.459 176.300 0.468 0.000 1.229 602 M CA -0.646 54.817 55.300 0.271 0.000 0.860 602 M CB 2.430 35.096 32.600 0.111 0.000 1.741 602 M HN 0.653 nan 8.290 nan 0.000 0.462 603 E N 0.766 121.211 120.200 0.408 0.000 2.452 603 E HA 0.008 4.358 4.350 0.001 0.000 0.261 603 E C -1.391 175.327 176.600 0.198 0.000 0.987 603 E CA -0.011 56.618 56.400 0.383 0.000 0.926 603 E CB 0.812 30.626 29.700 0.190 0.000 0.934 603 E HN 0.664 nan 8.360 nan 0.000 0.452 604 C N 4.973 124.356 119.300 0.138 0.000 2.273 604 C HA 0.680 5.141 4.460 0.001 0.000 0.328 604 C C 0.538 175.552 174.990 0.041 0.000 1.275 604 C CA -0.021 59.042 59.018 0.076 0.000 1.704 604 C CB -0.719 27.045 27.740 0.040 0.000 2.326 604 C HN 0.753 nan 8.230 nan 0.000 0.517 605 G N 4.940 113.758 108.800 0.031 0.000 2.462 605 G HA2 0.249 4.210 3.960 0.001 0.000 0.319 605 G HA3 0.249 4.210 3.960 0.001 0.000 0.319 605 G C 0.555 175.462 174.900 0.011 0.000 1.171 605 G CA -0.291 44.816 45.100 0.011 0.000 0.920 605 G HN 0.788 nan 8.290 nan 0.000 0.499 606 N N -0.606 118.094 118.700 0.000 0.000 2.092 606 N HA 0.011 4.752 4.740 0.001 0.000 0.189 606 N C 0.519 176.045 175.510 0.026 0.000 1.040 606 N CA 0.993 54.050 53.050 0.013 0.000 0.845 606 N CB 0.110 38.600 38.487 0.004 0.000 1.017 606 N HN 0.497 nan 8.380 nan 0.000 0.426 607 I N 0.484 121.062 120.570 0.013 0.000 2.828 607 I HA 0.041 4.211 4.170 0.001 0.000 0.295 607 I C -1.535 174.598 176.117 0.027 0.000 1.459 607 I CA -0.857 60.471 61.300 0.047 0.000 1.015 607 I CB 2.143 40.209 38.000 0.110 0.000 1.345 607 I HN 0.020 nan 8.210 nan 0.000 0.449 608 D N 6.015 126.448 120.400 0.056 0.000 2.339 608 D HA 0.018 4.658 4.640 0.001 0.000 0.245 608 D C 0.865 177.230 176.300 0.107 0.000 1.115 608 D CA -0.498 53.536 54.000 0.056 0.000 0.917 608 D CB 1.922 42.755 40.800 0.055 0.000 1.192 608 D HN 0.558 nan 8.370 nan 0.000 0.428 609 L N 2.149 123.431 121.223 0.098 0.000 2.079 609 L HA -0.209 4.131 4.340 0.001 0.000 0.210 609 L C 1.892 178.923 176.870 0.269 0.000 1.081 609 L CA 1.854 56.784 54.840 0.151 0.000 0.752 609 L CB -1.172 40.946 42.059 0.099 0.000 0.896 609 L HN 0.560 nan 8.230 nan 0.000 0.433 610 N N -1.249 117.582 118.700 0.219 0.000 2.084 610 N HA -0.171 4.570 4.740 0.001 0.000 0.190 610 N C 1.855 177.502 175.510 0.227 0.000 1.030 610 N CA 1.634 54.828 53.050 0.240 0.000 0.849 610 N CB -0.145 38.449 38.487 0.178 0.000 1.012 610 N HN 0.361 nan 8.380 nan 0.000 0.423 611 S N -0.946 114.871 115.700 0.194 0.000 2.382 611 S HA -0.124 4.346 4.470 0.001 0.000 0.228 611 S C 1.426 176.154 174.600 0.213 0.000 1.027 611 S CA 0.983 59.287 58.200 0.173 0.000 0.991 611 S CB -0.472 62.815 63.200 0.144 0.000 0.823 611 S HN 0.584 nan 8.310 nan 0.000 0.469 612 W N 2.066 123.405 121.300 0.066 0.000 2.418 612 W HA 0.096 4.757 4.660 0.002 0.000 0.292 612 W C 1.615 178.168 176.519 0.057 0.000 1.213 612 W CA 0.685 58.068 57.345 0.063 0.000 1.283 612 W CB -0.350 29.151 29.460 0.068 0.000 1.119 612 W HN 0.171 nan 8.180 nan 0.000 0.542 613 L N 0.617 121.938 121.223 0.163 0.000 2.056 613 L HA -0.207 4.134 4.340 0.001 0.000 0.207 613 L C 2.545 179.373 176.870 -0.069 0.000 1.078 613 L CA 1.493 56.294 54.840 -0.065 0.000 0.749 613 L CB -0.880 41.179 42.059 0.000 0.000 0.901 613 L HN -0.143 nan 8.230 nan 0.000 0.433 614 K N 0.947 121.390 120.400 0.072 0.000 2.113 614 K HA -0.180 4.141 4.320 0.001 0.000 0.208 614 K C 0.629 177.227 176.600 -0.003 0.000 1.047 614 K CA 1.335 57.671 56.287 0.082 0.000 0.928 614 K CB -0.089 32.478 32.500 0.111 0.000 0.716 614 K HN 0.383 nan 8.250 nan 0.000 0.446 615 K N 1.177 121.538 120.400 -0.065 0.000 2.598 615 K HA 0.275 4.595 4.320 0.001 0.000 0.226 615 K C -0.769 175.697 176.600 -0.225 0.000 1.156 615 K CA -0.341 55.886 56.287 -0.101 0.000 1.122 615 K CB 0.671 33.137 32.500 -0.057 0.000 1.739 615 K HN -0.211 nan 8.250 nan 0.000 0.472 616 K N 1.395 121.657 120.400 -0.231 0.000 2.578 616 K HA 0.045 4.366 4.320 0.001 0.000 0.263 616 K C -0.579 175.896 176.600 -0.208 0.000 0.973 616 K CA -0.472 55.632 56.287 -0.304 0.000 0.909 616 K CB 1.675 33.816 32.500 -0.597 0.000 1.326 616 K HN 0.060 nan 8.250 nan 0.000 0.440 617 K N 0.884 121.195 120.400 -0.148 0.000 2.076 617 K HA 0.052 4.373 4.320 0.001 0.000 0.204 617 K C 0.834 177.367 176.600 -0.111 0.000 1.051 617 K CA 1.442 57.670 56.287 -0.099 0.000 0.949 617 K CB 0.294 32.755 32.500 -0.065 0.000 0.726 617 K HN 0.597 nan 8.250 nan 0.000 0.443 618 S N -1.374 114.251 115.700 -0.126 0.000 2.740 618 S HA 0.594 5.065 4.470 0.001 0.000 0.300 618 S C -0.773 173.749 174.600 -0.130 0.000 1.147 618 S CA -0.965 57.168 58.200 -0.112 0.000 0.871 618 S CB 1.443 64.600 63.200 -0.071 0.000 1.173 618 S HN 0.130 nan 8.310 nan 0.000 0.510 619 I N 0.713 121.235 120.570 -0.079 0.000 2.722 619 I HA 0.403 4.574 4.170 0.001 0.000 0.295 619 I C -1.617 174.514 176.117 0.023 0.000 1.161 619 I CA -0.622 60.668 61.300 -0.017 0.000 1.032 619 I CB 2.073 40.084 38.000 0.018 0.000 1.244 619 I HN 0.888 nan 8.210 nan 0.000 0.421 620 D N 8.697 129.142 120.400 0.075 0.000 2.451 620 D HA 0.101 4.742 4.640 0.001 0.000 0.254 620 D C -1.769 174.579 176.300 0.081 0.000 1.204 620 D CA -1.228 52.825 54.000 0.088 0.000 0.896 620 D CB 1.276 42.161 40.800 0.142 0.000 1.136 620 D HN 0.237 nan 8.370 nan 0.000 0.499 621 P HA -0.135 nan 4.420 nan 0.000 0.217 621 P C 1.058 178.413 177.300 0.092 0.000 1.151 621 P CA 0.993 64.132 63.100 0.064 0.000 0.849 621 P CB -0.056 31.682 31.700 0.064 0.000 0.787 622 W N 1.084 122.352 121.300 -0.053 0.000 2.381 622 W HA -0.138 4.522 4.660 0.000 0.000 0.301 622 W C 2.393 178.840 176.519 -0.119 0.000 1.205 622 W CA 1.651 58.951 57.345 -0.075 0.000 1.285 622 W CB -0.493 28.927 29.460 -0.066 0.000 1.133 622 W HN -0.043 nan 8.180 nan 0.000 0.521 623 E N 0.224 120.406 120.200 -0.030 0.000 2.072 623 E HA -0.266 4.085 4.350 0.001 0.000 0.191 623 E C 2.419 178.698 176.600 -0.536 0.000 0.985 623 E CA 1.577 57.732 56.400 -0.408 0.000 0.801 623 E CB -0.407 29.146 29.700 -0.245 0.000 0.750 623 E HN 0.216 nan 8.360 nan 0.000 0.452 624 R N 1.022 121.391 120.500 -0.218 0.000 2.096 624 R HA -0.236 4.105 4.340 0.001 0.000 0.240 624 R C 2.361 178.656 176.300 -0.007 0.000 1.139 624 R CA 2.087 58.152 56.100 -0.059 0.000 0.952 624 R CB -0.270 30.038 30.300 0.013 0.000 0.854 624 R HN 0.056 nan 8.270 nan 0.000 0.436 625 K N -0.104 120.235 120.400 -0.102 0.000 2.063 625 K HA -0.141 4.180 4.320 0.001 0.000 0.208 625 K C 2.198 178.659 176.600 -0.233 0.000 1.048 625 K CA 1.827 57.987 56.287 -0.212 0.000 0.928 625 K CB -0.252 31.983 32.500 -0.442 0.000 0.713 625 K HN 0.143 nan 8.250 nan 0.000 0.442 626 S N -0.536 114.889 115.700 -0.460 0.000 2.368 626 S HA -0.144 4.326 4.470 0.001 0.000 0.225 626 S C 1.900 176.427 174.600 -0.122 0.000 1.030 626 S CA 0.936 58.863 58.200 -0.455 0.000 0.999 626 S CB -0.364 62.335 63.200 -0.835 0.000 0.844 626 S HN 0.390 nan 8.310 nan 0.000 0.459 627 Y N 0.752 120.936 120.300 -0.194 0.000 2.181 627 Y HA -0.087 4.463 4.550 0.001 0.000 0.288 627 Y C 2.213 178.066 175.900 -0.077 0.000 1.146 627 Y CA 0.209 58.223 58.100 -0.144 0.000 1.164 627 Y CB -1.337 37.052 38.460 -0.118 0.000 0.982 627 Y HN 0.528 nan 8.280 nan 0.000 0.515 628 W N 1.578 122.876 121.300 -0.003 0.000 2.338 628 W HA -0.255 4.406 4.660 0.001 0.000 0.304 628 W C 1.747 178.231 176.519 -0.059 0.000 1.212 628 W CA 1.892 59.225 57.345 -0.020 0.000 1.264 628 W CB -0.058 29.465 29.460 0.106 0.000 1.142 628 W HN 0.120 nan 8.180 nan 0.000 0.512 629 K N 0.347 120.691 120.400 -0.093 0.000 2.009 629 K HA -0.223 4.098 4.320 0.001 0.000 0.210 629 K C 1.696 178.170 176.600 -0.210 0.000 1.049 629 K CA 2.147 58.318 56.287 -0.194 0.000 0.929 629 K CB -0.660 31.762 32.500 -0.131 0.000 0.714 629 K HN 0.304 nan 8.250 nan 0.000 0.440 630 N N 0.580 119.191 118.700 -0.149 0.000 2.061 630 N HA -0.195 4.546 4.740 0.001 0.000 0.193 630 N C 1.939 177.342 175.510 -0.178 0.000 1.030 630 N CA 1.528 54.501 53.050 -0.128 0.000 0.856 630 N CB -0.147 38.279 38.487 -0.102 0.000 1.023 630 N HN 0.135 nan 8.380 nan 0.000 0.424 631 M N 0.639 120.044 119.600 -0.324 0.000 2.086 631 M HA -0.145 4.335 4.480 0.001 0.000 0.261 631 M C 2.046 178.153 176.300 -0.322 0.000 1.067 631 M CA 1.388 56.438 55.300 -0.417 0.000 1.116 631 M CB -0.327 31.877 32.600 -0.661 0.000 1.348 631 M HN 0.167 nan 8.290 nan 0.000 0.407 632 L N -0.430 120.493 121.223 -0.500 0.000 2.046 632 L HA -0.225 4.116 4.340 0.001 0.000 0.208 632 L C 2.530 179.287 176.870 -0.189 0.000 1.077 632 L CA 1.418 56.004 54.840 -0.423 0.000 0.747 632 L CB -0.776 40.956 42.059 -0.544 0.000 0.896 632 L HN 0.401 nan 8.230 nan 0.000 0.432 633 E N 0.240 120.357 120.200 -0.139 0.000 2.085 633 E HA -0.259 4.092 4.350 0.001 0.000 0.194 633 E C 2.195 178.805 176.600 0.018 0.000 0.994 633 E CA 1.323 57.711 56.400 -0.020 0.000 0.801 633 E CB 0.040 29.726 29.700 -0.022 0.000 0.743 633 E HN 0.478 nan 8.360 nan 0.000 0.453 634 A N 0.367 123.191 122.820 0.007 0.000 1.873 634 A HA -0.126 4.194 4.320 0.001 0.000 0.215 634 A C 2.391 179.967 177.584 -0.013 0.000 1.186 634 A CA 1.437 53.504 52.037 0.049 0.000 0.616 634 A CB -0.609 18.489 19.000 0.165 0.000 0.823 634 A HN 0.207 nan 8.150 nan 0.000 0.442 635 V N -0.468 119.415 119.914 -0.052 0.000 2.358 635 V HA -0.231 3.889 4.120 0.001 0.000 0.246 635 V C 2.462 178.315 176.094 -0.402 0.000 1.047 635 V CA 2.344 64.515 62.300 -0.213 0.000 1.035 635 V CB -1.078 30.619 31.823 -0.209 0.000 0.658 635 V HN 0.806 nan 8.190 nan 0.000 0.452 636 H N 1.148 120.026 119.070 -0.321 0.000 2.319 636 H HA -0.187 4.370 4.556 0.001 0.000 0.297 636 H C 2.343 177.605 175.328 -0.109 0.000 1.097 636 H CA 2.483 58.408 56.048 -0.206 0.000 1.285 636 H CB -0.546 29.149 29.762 -0.112 0.000 1.368 636 H HN 0.370 nan 8.280 nan 0.000 0.495 637 T N 1.286 115.749 114.554 -0.151 0.000 2.684 637 T HA -0.143 4.208 4.350 0.001 0.000 0.267 637 T C 2.202 176.832 174.700 -0.116 0.000 1.036 637 T CA 1.930 63.946 62.100 -0.141 0.000 1.148 637 T CB -0.432 68.409 68.868 -0.044 0.000 0.863 637 T HN 0.634 nan 8.240 nan 0.000 0.436 638 I N -0.874 119.579 120.570 -0.196 0.000 2.439 638 I HA -0.106 4.065 4.170 0.001 0.000 0.251 638 I C 2.302 178.381 176.117 -0.062 0.000 1.139 638 I CA 1.508 62.650 61.300 -0.264 0.000 1.438 638 I CB -0.747 36.974 38.000 -0.464 0.000 1.085 638 I HN 0.328 nan 8.210 nan 0.000 0.427 639 H N 1.052 120.035 119.070 -0.145 0.000 2.353 639 H HA -0.131 4.426 4.556 0.001 0.000 0.300 639 H C 2.057 177.292 175.328 -0.155 0.000 1.090 639 H CA 1.419 57.398 56.048 -0.114 0.000 1.327 639 H CB -0.029 29.706 29.762 -0.044 0.000 1.383 639 H HN 0.522 nan 8.280 nan 0.000 0.508 640 Q N 0.151 119.891 119.800 -0.100 0.000 2.364 640 Q HA -0.133 4.207 4.340 0.001 0.000 0.209 640 Q C 0.529 176.279 176.000 -0.416 0.000 0.977 640 Q CA 1.030 56.672 55.803 -0.268 0.000 0.885 640 Q CB 0.174 28.680 28.738 -0.386 0.000 0.941 640 Q HN 0.671 nan 8.270 nan 0.000 0.464 641 H N -1.974 117.003 119.070 -0.155 0.000 2.486 641 H HA 0.268 4.825 4.556 0.001 0.000 0.284 641 H C 0.766 176.021 175.328 -0.121 0.000 1.103 641 H CA 0.397 56.372 56.048 -0.121 0.000 1.089 641 H CB 0.925 30.612 29.762 -0.125 0.000 1.603 641 H HN 0.307 nan 8.280 nan 0.000 0.557 642 G N 0.767 109.528 108.800 -0.064 0.000 2.159 642 G HA2 -0.286 3.675 3.960 0.001 0.000 0.256 642 G HA3 -0.286 3.675 3.960 0.001 0.000 0.256 642 G C 0.136 174.949 174.900 -0.145 0.000 0.977 642 G CA 0.042 45.089 45.100 -0.088 0.000 0.652 642 G HN 0.372 nan 8.290 nan 0.000 0.531 643 I N 1.266 121.722 120.570 -0.190 0.000 2.325 643 I HA 0.421 4.592 4.170 0.001 0.000 0.291 643 I C 0.337 176.410 176.117 -0.074 0.000 1.019 643 I CA -0.872 60.286 61.300 -0.236 0.000 1.302 643 I CB 1.662 39.399 38.000 -0.439 0.000 1.401 643 I HN -0.128 nan 8.210 nan 0.000 0.485 644 V N 6.218 126.089 119.914 -0.072 0.000 2.370 644 V HA 0.107 4.227 4.120 0.001 0.000 0.279 644 V C 1.036 177.172 176.094 0.070 0.000 1.029 644 V CA -0.421 61.887 62.300 0.012 0.000 0.870 644 V CB 1.254 33.044 31.823 -0.054 0.000 0.984 644 V HN 0.728 nan 8.190 nan 0.000 0.451 645 H N 4.184 123.300 119.070 0.076 0.000 2.299 645 H HA -0.117 4.440 4.556 0.001 0.000 0.302 645 H C 1.976 177.335 175.328 0.051 0.000 1.078 645 H CA 2.063 58.147 56.048 0.059 0.000 1.323 645 H CB 0.382 30.186 29.762 0.070 0.000 1.381 645 H HN 1.017 nan 8.280 nan 0.000 0.498 646 S N -0.512 115.370 115.700 0.303 0.000 2.929 646 S HA -0.252 4.219 4.470 0.001 0.000 0.271 646 S C 0.241 174.973 174.600 0.220 0.000 1.295 646 S CA 1.824 60.142 58.200 0.196 0.000 1.277 646 S CB -1.972 61.286 63.200 0.098 0.000 1.557 646 S HN 0.628 nan 8.310 nan 0.000 0.666 647 D N 0.189 120.806 120.400 0.361 0.000 3.118 647 D HA 0.410 5.051 4.640 0.001 0.000 0.352 647 D C -0.180 176.156 176.300 0.060 0.000 1.498 647 D CA -0.395 53.744 54.000 0.231 0.000 0.759 647 D CB 0.124 41.059 40.800 0.225 0.000 1.251 647 D HN 0.609 nan 8.370 nan 0.000 0.504 648 L N 1.806 122.973 121.223 -0.093 0.000 2.416 648 L HA 0.352 4.693 4.340 0.001 0.000 0.272 648 L C 0.429 177.194 176.870 -0.176 0.000 1.161 648 L CA 0.381 55.049 54.840 -0.286 0.000 0.845 648 L CB 0.602 42.569 42.059 -0.153 0.000 1.119 648 L HN 0.135 nan 8.230 nan 0.000 0.464 649 K N 2.260 122.506 120.400 -0.256 0.000 2.575 649 K HA 0.411 4.732 4.320 0.001 0.000 0.279 649 K C -2.807 173.687 176.600 -0.178 0.000 0.969 649 K CA -1.627 54.364 56.287 -0.493 0.000 0.868 649 K CB 1.563 33.761 32.500 -0.503 0.000 1.457 649 K HN -0.033 nan 8.250 nan 0.000 0.426 650 P HA -0.219 nan 4.420 nan 0.000 0.217 650 P C 1.181 178.567 177.300 0.143 0.000 1.148 650 P CA 2.164 65.353 63.100 0.148 0.000 0.828 650 P CB -0.011 31.814 31.700 0.208 0.000 0.783 651 A N -0.440 122.404 122.820 0.039 0.000 2.076 651 A HA -0.223 4.098 4.320 0.001 0.000 0.220 651 A C 1.837 179.397 177.584 -0.040 0.000 1.160 651 A CA 1.741 53.790 52.037 0.020 0.000 0.653 651 A CB -1.697 17.306 19.000 0.004 0.000 0.801 651 A HN 0.286 nan 8.150 nan 0.000 0.455 652 N N -1.727 116.897 118.700 -0.127 0.000 2.571 652 N HA 0.106 4.847 4.740 0.001 0.000 0.189 652 N C -0.701 174.477 175.510 -0.554 0.000 1.154 652 N CA 0.199 53.048 53.050 -0.334 0.000 0.907 652 N CB 0.009 38.196 38.487 -0.499 0.000 0.977 652 N HN 0.463 nan 8.380 nan 0.000 0.449 653 F N 0.180 120.089 119.950 -0.068 0.000 2.546 653 F HA 0.526 5.053 4.527 0.001 0.000 0.320 653 F C -0.298 175.442 175.800 -0.101 0.000 1.076 653 F CA -1.040 56.906 58.000 -0.090 0.000 0.928 653 F CB 1.424 40.354 39.000 -0.116 0.000 1.189 653 F HN -0.246 nan 8.300 nan 0.000 0.465 654 L N 3.287 124.550 121.223 0.068 0.000 2.410 654 L HA 0.574 4.914 4.340 0.001 0.000 0.270 654 L C -0.837 175.982 176.870 -0.086 0.000 0.983 654 L CA -0.383 54.446 54.840 -0.017 0.000 0.822 654 L CB 1.700 43.748 42.059 -0.019 0.000 1.285 654 L HN 0.428 nan 8.230 nan 0.000 0.409 655 I N 5.053 125.537 120.570 -0.143 0.000 2.396 655 I HA 0.302 4.472 4.170 0.001 0.000 0.289 655 I C -0.691 175.364 176.117 -0.102 0.000 1.056 655 I CA -0.485 60.689 61.300 -0.210 0.000 1.365 655 I CB 0.988 38.803 38.000 -0.309 0.000 1.407 655 I HN 0.207 nan 8.210 nan 0.000 0.509 656 V N 5.400 125.269 119.914 -0.076 0.000 2.398 656 V HA 0.193 4.314 4.120 0.001 0.000 0.282 656 V C -0.800 175.288 176.094 -0.011 0.000 1.014 656 V CA -0.613 61.671 62.300 -0.027 0.000 0.838 656 V CB 1.020 32.839 31.823 -0.006 0.000 1.018 656 V HN 0.845 nan 8.190 nan 0.000 0.432 657 D N 3.411 123.810 120.400 -0.001 0.000 2.705 657 D HA -0.146 4.494 4.640 0.001 0.000 0.240 657 D C 1.258 177.577 176.300 0.032 0.000 1.137 657 D CA 1.709 55.720 54.000 0.018 0.000 0.677 657 D CB -1.227 39.589 40.800 0.025 0.000 1.049 657 D HN 1.446 nan 8.370 nan 0.000 0.427 658 G N -0.732 108.085 108.800 0.029 0.000 2.249 658 G HA2 -0.313 3.648 3.960 0.001 0.000 0.273 658 G HA3 -0.313 3.648 3.960 0.001 0.000 0.273 658 G C 0.182 175.147 174.900 0.108 0.000 1.036 658 G CA 0.732 45.883 45.100 0.086 0.000 0.824 658 G HN 0.491 nan 8.290 nan 0.000 0.504 659 M N -0.558 119.052 119.600 0.016 0.000 2.393 659 M HA 0.491 4.972 4.480 0.001 0.000 0.299 659 M C 0.181 176.389 176.300 -0.153 0.000 1.103 659 M CA -0.749 54.538 55.300 -0.020 0.000 0.910 659 M CB 2.145 34.741 32.600 -0.007 0.000 1.659 659 M HN 0.011 nan 8.290 nan 0.000 0.445 660 L N 3.502 124.585 121.223 -0.233 0.000 2.331 660 L HA 0.408 4.748 4.340 0.001 0.000 0.278 660 L C -0.279 176.576 176.870 -0.025 0.000 1.106 660 L CA -0.137 54.559 54.840 -0.240 0.000 0.824 660 L CB 0.518 42.338 42.059 -0.398 0.000 1.142 660 L HN 0.593 nan 8.230 nan 0.000 0.443 661 K N 3.714 124.149 120.400 0.057 0.000 2.397 661 K HA 0.392 4.712 4.320 0.001 0.000 0.253 661 K C -1.056 175.625 176.600 0.136 0.000 0.932 661 K CA -1.063 55.283 56.287 0.100 0.000 0.795 661 K CB 2.758 35.278 32.500 0.033 0.000 1.159 661 K HN 0.249 nan 8.250 nan 0.000 0.424 662 L N 5.245 126.539 121.223 0.118 0.000 2.418 662 L HA 0.139 4.480 4.340 0.001 0.000 0.274 662 L C 0.697 177.502 176.870 -0.108 0.000 1.135 662 L CA 0.414 55.178 54.840 -0.126 0.000 0.870 662 L CB 0.124 42.176 42.059 -0.011 0.000 1.154 662 L HN 0.757 nan 8.230 nan 0.000 0.462 663 I N 0.446 120.894 120.570 -0.204 0.000 3.860 663 I HA 0.341 4.512 4.170 0.001 0.000 0.319 663 I C -0.405 175.538 176.117 -0.289 0.000 1.279 663 I CA -0.052 61.131 61.300 -0.195 0.000 1.220 663 I CB -0.050 37.862 38.000 -0.146 0.000 1.027 663 I HN 0.589 nan 8.210 nan 0.000 0.428 664 D N -0.190 120.045 120.400 -0.274 0.000 2.599 664 D HA 0.193 4.833 4.640 0.001 0.000 0.252 664 D C -0.647 175.597 176.300 -0.093 0.000 1.232 664 D CA -0.651 53.134 54.000 -0.358 0.000 0.819 664 D CB 1.179 41.843 40.800 -0.227 0.000 1.401 664 D HN -0.075 nan 8.370 nan 0.000 0.429 665 F N -0.052 119.786 119.950 -0.187 0.000 2.661 665 F HA 0.436 4.963 4.527 0.000 0.000 0.306 665 F C 1.992 177.358 175.800 -0.724 0.000 1.094 665 F CA -0.250 57.558 58.000 -0.320 0.000 1.254 665 F CB 0.081 38.953 39.000 -0.213 0.000 1.040 665 F HN 0.785 nan 8.300 nan 0.000 0.562 666 G N 0.929 109.390 108.800 -0.565 0.000 2.168 666 G HA2 -0.326 3.634 3.960 0.001 0.000 0.257 666 G HA3 -0.326 3.634 3.960 0.001 0.000 0.257 666 G C 1.166 175.932 174.900 -0.223 0.000 0.997 666 G CA 0.766 45.560 45.100 -0.511 0.000 0.708 666 G HN 0.443 nan 8.290 nan 0.000 0.520 667 I N 0.748 121.240 120.570 -0.131 0.000 2.480 667 I HA 0.198 4.368 4.170 0.001 0.000 0.251 667 I C 2.170 178.284 176.117 -0.005 0.000 1.124 667 I CA 0.616 61.890 61.300 -0.044 0.000 1.444 667 I CB -0.265 37.745 38.000 0.018 0.000 1.098 667 I HN 0.414 nan 8.210 nan 0.000 0.428 668 A N 1.831 124.641 122.820 -0.016 0.000 2.565 668 A HA -0.030 4.291 4.320 0.001 0.000 0.237 668 A C 0.341 177.968 177.584 0.072 0.000 1.053 668 A CA 0.402 52.473 52.037 0.057 0.000 0.755 668 A CB -0.007 18.954 19.000 -0.065 0.000 0.980 668 A HN 0.323 nan 8.150 nan 0.000 0.506 669 N N 0.267 119.055 118.700 0.146 0.000 2.725 669 N HA 0.173 4.913 4.740 0.001 0.000 0.285 669 N C -0.216 175.330 175.510 0.059 0.000 1.353 669 N CA -0.100 52.990 53.050 0.067 0.000 0.805 669 N CB -0.111 38.391 38.487 0.024 0.000 1.114 669 N HN 0.609 nan 8.380 nan 0.000 0.441 670 Q N 1.176 120.992 119.800 0.028 0.000 2.442 670 Q HA 0.031 4.371 4.340 0.001 0.000 0.244 670 Q C 0.370 176.407 176.000 0.061 0.000 1.302 670 Q CA 0.162 55.980 55.803 0.024 0.000 0.889 670 Q CB -0.318 28.417 28.738 -0.006 0.000 1.578 670 Q HN 0.389 nan 8.270 nan 0.000 0.526 685 G N 3.454 112.274 108.800 0.034 0.000 2.514 685 G HA2 0.771 4.732 3.960 0.001 0.000 0.245 685 G HA3 0.771 4.732 3.960 0.001 0.000 0.245 685 G C -0.034 174.902 174.900 0.060 0.000 1.488 685 G CA 0.138 45.265 45.100 0.045 0.000 1.063 685 G HN 1.435 nan 8.290 nan 0.000 0.557 686 T N -1.926 112.675 114.554 0.079 0.000 3.087 686 T HA 0.317 4.668 4.350 0.001 0.000 0.351 686 T C -0.285 174.485 174.700 0.117 0.000 1.520 686 T CA -0.452 61.709 62.100 0.102 0.000 1.111 686 T CB 1.846 70.810 68.868 0.161 0.000 1.353 686 T HN 0.315 nan 8.240 nan 0.000 0.481 687 V N 2.270 122.234 119.914 0.082 0.000 3.253 687 V HA 0.141 4.261 4.120 0.001 0.000 0.320 687 V C 1.503 177.625 176.094 0.048 0.000 1.442 687 V CA -0.265 62.075 62.300 0.068 0.000 1.097 687 V CB 0.116 31.948 31.823 0.015 0.000 1.008 687 V HN 0.734 nan 8.190 nan 0.000 0.463 688 N N 0.522 119.229 118.700 0.011 0.000 2.453 688 N HA -0.085 4.655 4.740 0.001 0.000 0.183 688 N C 1.040 176.414 175.510 -0.228 0.000 1.041 688 N CA 1.377 54.327 53.050 -0.167 0.000 0.900 688 N CB -0.009 38.236 38.487 -0.403 0.000 0.961 688 N HN 0.602 nan 8.380 nan 0.000 0.443 689 Y N -0.282 120.116 120.300 0.163 0.000 2.467 689 Y HA 0.323 4.874 4.550 0.001 0.000 0.250 689 Y C 0.857 176.951 175.900 0.323 0.000 1.155 689 Y CA -0.470 57.775 58.100 0.241 0.000 1.249 689 Y CB 0.157 38.722 38.460 0.176 0.000 1.146 689 Y HN -0.075 nan 8.280 nan 0.000 0.524 690 M N 4.018 123.797 119.600 0.299 0.000 2.200 690 M HA 0.231 4.711 4.480 0.001 0.000 0.355 690 M C -2.496 173.746 176.300 -0.096 0.000 1.283 690 M CA -1.838 53.536 55.300 0.123 0.000 1.124 690 M CB 0.787 33.397 32.600 0.015 0.000 1.625 690 M HN -0.156 nan 8.290 nan 0.000 0.463 691 P HA 0.251 nan 4.420 nan 0.000 0.278 691 P C -2.614 174.241 177.300 -0.741 0.000 1.238 691 P CA -1.337 61.176 63.100 -0.978 0.000 0.794 691 P CB 0.151 31.580 31.700 -0.452 0.000 0.955 692 P HA -0.190 nan 4.420 nan 0.000 0.216 692 P C 1.504 178.597 177.300 -0.344 0.000 1.150 692 P CA 1.624 64.388 63.100 -0.560 0.000 0.837 692 P CB -0.162 31.212 31.700 -0.543 0.000 0.786 693 E N 0.081 120.101 120.200 -0.299 0.000 2.268 693 E HA -0.125 4.225 4.350 0.001 0.000 0.195 693 E C 1.767 178.278 176.600 -0.149 0.000 0.995 693 E CA 1.433 57.725 56.400 -0.180 0.000 0.836 693 E CB -0.992 28.631 29.700 -0.128 0.000 0.763 693 E HN 0.157 nan 8.360 nan 0.000 0.491 694 A N 1.444 124.165 122.820 -0.164 0.000 1.968 694 A HA 0.025 4.346 4.320 0.001 0.000 0.217 694 A C 2.279 179.791 177.584 -0.122 0.000 1.169 694 A CA 0.857 52.823 52.037 -0.118 0.000 0.638 694 A CB -0.393 18.547 19.000 -0.100 0.000 0.812 694 A HN 0.244 nan 8.150 nan 0.000 0.446 695 I N -0.967 119.506 120.570 -0.163 0.000 2.339 695 I HA -0.142 4.029 4.170 0.001 0.000 0.245 695 I C 2.287 178.313 176.117 -0.152 0.000 1.096 695 I CA 0.998 62.201 61.300 -0.162 0.000 1.408 695 I CB -0.247 37.626 38.000 -0.211 0.000 1.092 695 I HN 0.171 nan 8.210 nan 0.000 0.423 696 K N 0.304 120.609 120.400 -0.159 0.000 2.152 696 K HA -0.191 4.129 4.320 0.001 0.000 0.206 696 K C 0.775 177.315 176.600 -0.100 0.000 1.048 696 K CA 0.971 57.179 56.287 -0.132 0.000 0.933 696 K CB -0.189 32.236 32.500 -0.125 0.000 0.721 696 K HN 0.135 nan 8.250 nan 0.000 0.447 697 D N 0.962 121.306 120.400 -0.093 0.000 2.608 697 D HA 0.045 4.686 4.640 0.001 0.000 0.224 697 D C -0.433 175.828 176.300 -0.065 0.000 1.123 697 D CA 0.364 54.322 54.000 -0.071 0.000 1.030 697 D CB 0.126 40.887 40.800 -0.066 0.000 1.093 697 D HN -0.033 nan 8.370 nan 0.000 0.497 712 S N 4.573 120.256 115.700 -0.029 0.000 2.776 712 S HA 0.665 5.136 4.470 0.001 0.000 0.292 712 S C -2.615 171.938 174.600 -0.078 0.000 1.187 712 S CA -1.233 56.934 58.200 -0.056 0.000 0.834 712 S CB 2.102 65.277 63.200 -0.042 0.000 1.199 712 S HN 0.253 nan 8.310 nan 0.000 0.514 713 P HA -0.072 nan 4.420 nan 0.000 0.218 713 P C 1.027 178.339 177.300 0.020 0.000 1.146 713 P CA 1.205 64.125 63.100 -0.300 0.000 0.813 713 P CB 0.017 31.463 31.700 -0.422 0.000 0.778 714 K N -0.572 119.859 120.400 0.051 0.000 2.147 714 K HA -0.028 4.292 4.320 0.001 0.000 0.205 714 K C 2.066 178.772 176.600 0.177 0.000 1.049 714 K CA 1.125 57.489 56.287 0.128 0.000 0.936 714 K CB -0.976 31.584 32.500 0.101 0.000 0.722 714 K HN 0.173 nan 8.250 nan 0.000 0.446 715 S N 1.882 117.659 115.700 0.128 0.000 2.370 715 S HA -0.159 4.312 4.470 0.001 0.000 0.226 715 S C 1.418 176.163 174.600 0.243 0.000 1.033 715 S CA 1.551 59.840 58.200 0.148 0.000 1.011 715 S CB -0.235 63.013 63.200 0.080 0.000 0.852 715 S HN 0.290 nan 8.310 nan 0.000 0.457 716 D N 0.956 121.504 120.400 0.246 0.000 2.178 716 D HA -0.029 4.612 4.640 0.001 0.000 0.202 716 D C 2.008 178.482 176.300 0.290 0.000 0.974 716 D CA 0.553 54.722 54.000 0.280 0.000 0.841 716 D CB -0.418 40.593 40.800 0.352 0.000 0.953 716 D HN 0.211 nan 8.370 nan 0.000 0.478 717 V N 0.896 120.988 119.914 0.297 0.000 2.343 717 V HA -0.205 3.915 4.120 0.001 0.000 0.247 717 V C 2.203 178.497 176.094 0.334 0.000 1.051 717 V CA 1.310 63.782 62.300 0.288 0.000 1.036 717 V CB -0.493 31.483 31.823 0.255 0.000 0.654 717 V HN 0.402 nan 8.190 nan 0.000 0.451 718 W N 1.207 122.615 121.300 0.181 0.000 2.333 718 W HA -0.237 4.424 4.660 0.001 0.000 0.316 718 W C 2.512 179.162 176.519 0.219 0.000 1.215 718 W CA 2.351 59.804 57.345 0.180 0.000 1.278 718 W CB -0.505 29.039 29.460 0.141 0.000 1.154 718 W HN 0.354 nan 8.180 nan 0.000 0.486 719 S N 1.406 117.406 115.700 0.500 0.000 2.356 719 S HA -0.196 4.275 4.470 0.001 0.000 0.223 719 S C 2.009 176.822 174.600 0.356 0.000 1.032 719 S CA 1.625 60.091 58.200 0.443 0.000 1.005 719 S CB -0.913 62.510 63.200 0.372 0.000 0.867 719 S HN 0.257 nan 8.310 nan 0.000 0.449 720 L N 1.257 122.673 121.223 0.321 0.000 2.043 720 L HA -0.161 4.180 4.340 0.001 0.000 0.212 720 L C 2.803 179.949 176.870 0.460 0.000 1.075 720 L CA 1.366 56.434 54.840 0.380 0.000 0.752 720 L CB -1.259 40.974 42.059 0.290 0.000 0.891 720 L HN 0.459 nan 8.230 nan 0.000 0.432 721 G N -0.905 108.076 108.800 0.301 0.000 2.440 721 G HA2 -0.273 3.688 3.960 0.001 0.000 0.218 721 G HA3 -0.273 3.688 3.960 0.001 0.000 0.218 721 G C 1.569 176.494 174.900 0.041 0.000 1.154 721 G CA 1.072 46.225 45.100 0.089 0.000 0.767 721 G HN 0.453 nan 8.290 nan 0.000 0.552 722 C N 0.277 119.597 119.300 0.034 0.000 2.435 722 C HA 0.137 4.598 4.460 0.001 0.000 0.279 722 C C 2.807 178.010 174.990 0.355 0.000 1.321 722 C CA 0.197 59.263 59.018 0.081 0.000 1.752 722 C CB -0.924 26.844 27.740 0.047 0.000 1.959 722 C HN 0.467 nan 8.230 nan 0.000 0.500 723 I N 0.248 121.096 120.570 0.464 0.000 2.315 723 I HA -0.169 4.002 4.170 0.001 0.000 0.248 723 I C 2.468 178.796 176.117 0.352 0.000 1.117 723 I CA 1.160 62.756 61.300 0.493 0.000 1.404 723 I CB -0.398 37.820 38.000 0.363 0.000 1.071 723 I HN 0.275 nan 8.210 nan 0.000 0.419 724 L N 0.043 121.395 121.223 0.214 0.000 2.044 724 L HA -0.213 4.127 4.340 0.001 0.000 0.205 724 L C 2.485 179.347 176.870 -0.013 0.000 1.075 724 L CA 1.714 56.535 54.840 -0.032 0.000 0.747 724 L CB -0.924 40.814 42.059 -0.535 0.000 0.903 724 L HN 0.148 nan 8.230 nan 0.000 0.435 725 Y N -1.089 119.181 120.300 -0.051 0.000 2.096 725 Y HA -0.412 4.139 4.550 0.001 0.000 0.278 725 Y C 2.573 178.556 175.900 0.138 0.000 1.192 725 Y CA 2.504 60.628 58.100 0.041 0.000 1.143 725 Y CB -0.634 37.841 38.460 0.026 0.000 0.963 725 Y HN 0.429 nan 8.280 nan 0.000 0.505 726 Y N 0.032 120.487 120.300 0.259 0.000 2.181 726 Y HA -0.277 4.273 4.550 0.001 0.000 0.288 726 Y C 2.185 178.139 175.900 0.089 0.000 1.146 726 Y CA 1.918 60.138 58.100 0.199 0.000 1.164 726 Y CB -0.745 37.858 38.460 0.238 0.000 0.982 726 Y HN 0.216 nan 8.280 nan 0.000 0.515 727 M N -1.011 118.575 119.600 -0.024 0.000 2.374 727 M HA -0.153 4.328 4.480 0.001 0.000 0.264 727 M C 1.739 177.929 176.300 -0.182 0.000 1.067 727 M CA 1.749 56.964 55.300 -0.143 0.000 1.103 727 M CB -0.236 32.353 32.600 -0.018 0.000 1.402 727 M HN 0.148 nan 8.290 nan 0.000 0.444 728 T N -0.940 113.454 114.554 -0.267 0.000 2.781 728 T HA -0.068 4.283 4.350 0.001 0.000 0.252 728 T C 0.997 175.372 174.700 -0.541 0.000 1.039 728 T CA 1.184 62.974 62.100 -0.516 0.000 1.147 728 T CB -0.219 68.135 68.868 -0.857 0.000 0.865 728 T HN 0.298 nan 8.240 nan 0.000 0.423 729 Y N 0.684 120.839 120.300 -0.242 0.000 2.458 729 Y HA 0.437 4.988 4.550 0.001 0.000 0.256 729 Y C 1.831 177.701 175.900 -0.050 0.000 1.159 729 Y CA -0.476 57.499 58.100 -0.207 0.000 1.261 729 Y CB -0.180 38.038 38.460 -0.404 0.000 1.119 729 Y HN 0.395 nan 8.280 nan 0.000 0.524 730 G N 1.117 109.984 108.800 0.112 0.000 2.155 730 G HA2 -0.314 3.646 3.960 0.001 0.000 0.257 730 G HA3 -0.314 3.646 3.960 0.001 0.000 0.257 730 G C 0.058 175.196 174.900 0.398 0.000 0.983 730 G CA 0.634 45.830 45.100 0.159 0.000 0.676 730 G HN 0.493 nan 8.290 nan 0.000 0.528 731 K N -1.170 119.519 120.400 0.481 0.000 2.578 731 K HA 0.631 4.952 4.320 0.001 0.000 0.269 731 K C -0.100 176.666 176.600 0.278 0.000 0.941 731 K CA -0.462 56.011 56.287 0.310 0.000 0.847 731 K CB 0.685 33.278 32.500 0.154 0.000 1.397 731 K HN 0.495 nan 8.250 nan 0.000 0.422 732 T N -1.227 113.296 114.554 -0.050 0.000 2.860 732 T HA 0.199 4.550 4.350 0.001 0.000 0.299 732 T C -1.746 172.778 174.700 -0.293 0.000 1.045 732 T CA -1.234 60.763 62.100 -0.171 0.000 1.071 732 T CB 0.573 69.173 68.868 -0.447 0.000 0.985 732 T HN 0.341 nan 8.240 nan 0.000 0.537 733 P HA -0.063 nan 4.420 nan 0.000 0.215 733 P C 0.526 177.335 177.300 -0.819 0.000 1.157 733 P CA 1.362 63.791 63.100 -1.118 0.000 0.874 733 P CB -0.116 30.742 31.700 -1.404 0.000 0.790 734 F N -1.505 118.293 119.950 -0.252 0.000 2.750 734 F HA 0.298 4.826 4.527 0.001 0.000 0.297 734 F C 2.109 177.829 175.800 -0.134 0.000 1.138 734 F CA -0.231 57.670 58.000 -0.164 0.000 1.346 734 F CB -0.644 38.258 39.000 -0.163 0.000 0.965 734 F HN -0.100 nan 8.300 nan 0.000 0.514 735 Q N 1.277 121.054 119.800 -0.039 0.000 2.167 735 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 735 Q C 2.447 178.442 176.000 -0.008 0.000 0.970 735 Q CA 1.527 57.304 55.803 -0.043 0.000 0.855 735 Q CB 0.078 28.768 28.738 -0.078 0.000 0.911 735 Q HN 0.517 nan 8.270 nan 0.000 0.438 736 Q N 0.367 120.167 119.800 0.001 0.000 2.291 736 Q HA -0.108 4.233 4.340 0.001 0.000 0.205 736 Q C 0.379 176.397 176.000 0.029 0.000 0.970 736 Q CA 0.748 56.559 55.803 0.013 0.000 0.876 736 Q CB -0.243 28.502 28.738 0.010 0.000 0.935 736 Q HN 0.447 nan 8.270 nan 0.000 0.455 737 I N 3.190 123.788 120.570 0.047 0.000 2.293 737 I HA 0.026 4.196 4.170 0.001 0.000 0.299 737 I C 1.221 177.350 176.117 0.020 0.000 1.153 737 I CA -0.412 60.914 61.300 0.043 0.000 1.302 737 I CB 0.195 38.229 38.000 0.056 0.000 1.460 737 I HN 0.074 nan 8.210 nan 0.000 0.552 738 I N 2.163 122.741 120.570 0.013 0.000 2.493 738 I HA -0.082 4.089 4.170 0.001 0.000 0.254 738 I C 1.249 177.366 176.117 0.001 0.000 1.160 738 I CA 1.066 62.369 61.300 0.006 0.000 1.445 738 I CB -0.514 37.489 38.000 0.006 0.000 1.086 738 I HN 0.475 nan 8.210 nan 0.000 0.433 739 N N 2.104 120.803 118.700 -0.002 0.000 2.420 739 N HA -0.016 4.725 4.740 0.001 0.000 0.262 739 N C 0.645 176.148 175.510 -0.013 0.000 1.144 739 N CA 0.066 53.109 53.050 -0.010 0.000 0.952 739 N CB 0.775 39.251 38.487 -0.018 0.000 1.081 739 N HN 0.361 nan 8.380 nan 0.000 0.480 740 Q N 3.704 123.498 119.800 -0.011 0.000 2.119 740 Q HA -0.067 4.273 4.340 0.001 0.000 0.201 740 Q C 1.804 177.799 176.000 -0.007 0.000 0.972 740 Q CA 1.095 56.891 55.803 -0.012 0.000 0.847 740 Q CB 0.090 28.825 28.738 -0.006 0.000 0.903 740 Q HN 0.742 nan 8.270 nan 0.000 0.433 741 I N 0.615 121.183 120.570 -0.002 0.000 2.252 741 I HA -0.237 3.934 4.170 0.001 0.000 0.245 741 I C 2.135 178.279 176.117 0.044 0.000 1.102 741 I CA 0.911 62.227 61.300 0.028 0.000 1.385 741 I CB -0.244 37.748 38.000 -0.013 0.000 1.064 741 I HN 0.070 nan 8.210 nan 0.000 0.414 742 S N 0.615 116.293 115.700 -0.037 0.000 2.356 742 S HA -0.221 4.249 4.470 0.001 0.000 0.223 742 S C 1.975 176.564 174.600 -0.019 0.000 1.032 742 S CA 1.321 59.491 58.200 -0.050 0.000 1.005 742 S CB -0.277 62.897 63.200 -0.045 0.000 0.867 742 S HN 0.340 nan 8.310 nan 0.000 0.449 743 K N 1.212 121.586 120.400 -0.043 0.000 2.034 743 K HA -0.135 4.185 4.320 0.001 0.000 0.214 743 K C 1.991 178.461 176.600 -0.216 0.000 1.051 743 K CA 1.406 57.627 56.287 -0.111 0.000 0.931 743 K CB -0.375 32.081 32.500 -0.073 0.000 0.715 743 K HN 0.286 nan 8.250 nan 0.000 0.446 744 L N -0.252 120.896 121.223 -0.125 0.000 2.083 744 L HA -0.201 4.140 4.340 0.001 0.000 0.209 744 L C 2.366 179.114 176.870 -0.203 0.000 1.083 744 L CA 1.360 56.095 54.840 -0.175 0.000 0.752 744 L CB -0.617 41.381 42.059 -0.103 0.000 0.899 744 L HN 0.334 nan 8.230 nan 0.000 0.433 745 H N -0.262 118.697 119.070 -0.186 0.000 2.357 745 H HA -0.064 4.493 4.556 0.001 0.000 0.301 745 H C 2.308 177.516 175.328 -0.199 0.000 1.082 745 H CA 1.337 57.295 56.048 -0.150 0.000 1.342 745 H CB -0.196 29.515 29.762 -0.086 0.000 1.389 745 H HN 0.307 nan 8.280 nan 0.000 0.511 746 A N 0.681 123.398 122.820 -0.171 0.000 1.908 746 A HA -0.171 4.150 4.320 0.001 0.000 0.218 746 A C 2.365 179.613 177.584 -0.560 0.000 1.181 746 A CA 1.744 53.531 52.037 -0.416 0.000 0.627 746 A CB -0.826 17.831 19.000 -0.573 0.000 0.818 746 A HN 0.391 nan 8.150 nan 0.000 0.445 747 I N -0.095 119.981 120.570 -0.822 0.000 2.315 747 I HA -0.203 3.968 4.170 0.001 0.000 0.248 747 I C 2.189 178.096 176.117 -0.351 0.000 1.117 747 I CA 1.661 62.457 61.300 -0.839 0.000 1.404 747 I CB -0.207 37.342 38.000 -0.751 0.000 1.071 747 I HN 0.591 nan 8.210 nan 0.000 0.419 748 I N -2.189 118.211 120.570 -0.284 0.000 3.883 748 I HA 0.164 4.334 4.170 0.001 0.000 0.326 748 I C 0.241 176.303 176.117 -0.091 0.000 1.283 748 I CA -0.044 61.138 61.300 -0.198 0.000 1.161 748 I CB -0.071 37.788 38.000 -0.234 0.000 1.012 748 I HN -0.040 nan 8.210 nan 0.000 0.421 749 D N 2.281 122.662 120.400 -0.033 0.000 2.396 749 D HA 0.291 4.932 4.640 0.001 0.000 0.225 749 D C -1.617 174.754 176.300 0.118 0.000 1.121 749 D CA -2.486 51.544 54.000 0.051 0.000 0.853 749 D CB 1.628 42.487 40.800 0.098 0.000 1.043 749 D HN -0.068 nan 8.370 nan 0.000 0.500 750 P HA -0.138 nan 4.420 nan 0.000 0.216 750 P C 0.635 178.010 177.300 0.126 0.000 1.153 750 P CA 0.897 64.062 63.100 0.108 0.000 0.858 750 P CB 0.226 31.969 31.700 0.071 0.000 0.789 751 N N -2.098 116.669 118.700 0.112 0.000 2.550 751 N HA -0.116 4.624 4.740 0.001 0.000 0.186 751 N C 0.419 176.000 175.510 0.119 0.000 1.110 751 N CA 0.607 53.714 53.050 0.096 0.000 0.912 751 N CB -1.029 37.500 38.487 0.071 0.000 0.968 751 N HN 0.384 nan 8.380 nan 0.000 0.448 752 H N 1.219 120.346 119.070 0.094 0.000 2.908 752 H HA 0.182 4.739 4.556 0.001 0.000 0.269 752 H C -0.506 174.901 175.328 0.131 0.000 1.303 752 H CA -0.355 55.764 56.048 0.118 0.000 1.341 752 H CB -0.052 29.811 29.762 0.168 0.000 1.519 752 H HN 0.013 nan 8.280 nan 0.000 0.505 753 E N 4.604 124.841 120.200 0.063 0.000 2.289 753 E HA 0.145 4.496 4.350 0.001 0.000 0.278 753 E C -0.062 176.559 176.600 0.035 0.000 1.032 753 E CA -0.509 55.949 56.400 0.096 0.000 0.854 753 E CB 1.586 31.319 29.700 0.055 0.000 1.046 753 E HN 0.595 nan 8.360 nan 0.000 0.409 754 I N 2.619 123.214 120.570 0.042 0.000 2.529 754 I HA 0.013 4.183 4.170 0.001 0.000 0.284 754 I C 0.783 176.673 176.117 -0.377 0.000 1.082 754 I CA 0.172 61.316 61.300 -0.261 0.000 1.406 754 I CB 0.527 38.279 38.000 -0.414 0.000 1.405 754 I HN 0.476 nan 8.210 nan 0.000 0.548 755 E N 5.463 125.374 120.200 -0.483 0.000 2.313 755 E HA 0.289 4.639 4.350 0.001 0.000 0.276 755 E C -1.371 174.813 176.600 -0.693 0.000 1.031 755 E CA -0.411 55.755 56.400 -0.390 0.000 0.857 755 E CB 0.725 30.251 29.700 -0.289 0.000 1.040 755 E HN 0.370 nan 8.360 nan 0.000 0.408 756 F N 5.153 125.009 119.950 -0.157 0.000 2.550 756 F HA 0.291 4.819 4.527 0.001 0.000 0.348 756 F C -2.092 173.610 175.800 -0.164 0.000 1.219 756 F CA -2.054 55.833 58.000 -0.188 0.000 1.203 756 F CB 1.058 40.045 39.000 -0.021 0.000 1.436 756 F HN 0.281 nan 8.300 nan 0.000 0.541 757 P HA -0.037 nan 4.420 nan 0.000 0.262 757 P C -0.212 177.168 177.300 0.134 0.000 1.182 757 P CA 0.206 63.277 63.100 -0.047 0.000 0.761 757 P CB 0.588 32.219 31.700 -0.115 0.000 0.795 758 D N 2.257 122.706 120.400 0.083 0.000 2.525 758 D HA 0.110 4.751 4.640 0.001 0.000 0.235 758 D C 0.599 176.944 176.300 0.074 0.000 1.137 758 D CA 0.816 54.861 54.000 0.074 0.000 0.868 758 D CB 0.033 40.856 40.800 0.038 0.000 1.180 758 D HN 0.267 nan 8.370 nan 0.000 0.465 759 I N -1.297 119.299 120.570 0.043 0.000 2.994 759 I HA 0.402 4.572 4.170 0.001 0.000 0.306 759 I C -2.177 173.932 176.117 -0.014 0.000 1.195 759 I CA -2.309 58.990 61.300 -0.001 0.000 1.001 759 I CB 2.129 40.089 38.000 -0.066 0.000 1.244 759 I HN 0.011 nan 8.210 nan 0.000 0.437 760 P HA -0.161 nan 4.420 nan 0.000 0.215 760 P C -0.193 177.104 177.300 -0.005 0.000 1.163 760 P CA 1.512 64.607 63.100 -0.009 0.000 0.894 760 P CB 0.028 31.723 31.700 -0.009 0.000 0.791 761 E N 0.371 120.562 120.200 -0.016 0.000 1.858 761 E HA 0.013 4.364 4.350 0.001 0.000 0.267 761 E C 0.989 177.576 176.600 -0.022 0.000 1.215 761 E CA -0.229 56.173 56.400 0.004 0.000 0.952 761 E CB 0.208 29.922 29.700 0.022 0.000 1.058 761 E HN 0.086 nan 8.360 nan 0.000 0.407 762 K N 1.904 122.305 120.400 0.001 0.000 2.217 762 K HA -0.103 4.218 4.320 0.001 0.000 0.202 762 K C 0.788 177.389 176.600 0.002 0.000 1.051 762 K CA 0.782 57.065 56.287 -0.007 0.000 0.952 762 K CB 0.135 32.637 32.500 0.003 0.000 0.736 762 K HN 0.384 nan 8.250 nan 0.000 0.453 763 D N 1.117 121.548 120.400 0.052 0.000 2.097 763 D HA -0.149 4.492 4.640 0.001 0.000 0.195 763 D C 1.892 178.193 176.300 0.002 0.000 0.989 763 D CA 0.602 54.691 54.000 0.148 0.000 0.827 763 D CB -0.256 40.698 40.800 0.256 0.000 0.966 763 D HN 0.011 nan 8.370 nan 0.000 0.456 764 L N 1.152 122.243 121.223 -0.220 0.000 2.013 764 L HA -0.219 4.121 4.340 0.001 0.000 0.212 764 L C 2.228 178.810 176.870 -0.481 0.000 1.073 764 L CA 1.870 56.273 54.840 -0.727 0.000 0.753 764 L CB -0.948 40.726 42.059 -0.642 0.000 0.890 764 L HN 0.030 nan 8.230 nan 0.000 0.432 765 Q N -0.979 118.667 119.800 -0.256 0.000 2.096 765 Q HA -0.295 4.045 4.340 0.001 0.000 0.204 765 Q C 1.978 177.853 176.000 -0.208 0.000 0.982 765 Q CA 2.263 57.973 55.803 -0.156 0.000 0.850 765 Q CB -0.187 28.513 28.738 -0.063 0.000 0.901 765 Q HN 0.709 nan 8.270 nan 0.000 0.422 766 D N -1.111 119.194 120.400 -0.158 0.000 2.117 766 D HA -0.142 4.498 4.640 0.001 0.000 0.198 766 D C 1.800 177.970 176.300 -0.217 0.000 0.982 766 D CA 1.300 55.227 54.000 -0.123 0.000 0.828 766 D CB 0.070 40.911 40.800 0.069 0.000 0.967 766 D HN 0.151 nan 8.370 nan 0.000 0.464 767 V N 0.545 120.232 119.914 -0.377 0.000 2.332 767 V HA -0.254 3.867 4.120 0.001 0.000 0.248 767 V C 2.590 178.479 176.094 -0.341 0.000 1.055 767 V CA 1.385 63.374 62.300 -0.517 0.000 1.038 767 V CB -0.529 30.856 31.823 -0.731 0.000 0.651 767 V HN 0.341 nan 8.190 nan 0.000 0.450 768 L N -0.675 120.358 121.223 -0.317 0.000 2.046 768 L HA -0.195 4.146 4.340 0.001 0.000 0.208 768 L C 2.612 179.412 176.870 -0.116 0.000 1.077 768 L CA 1.710 56.486 54.840 -0.107 0.000 0.747 768 L CB -0.643 41.497 42.059 0.134 0.000 0.896 768 L HN 0.289 nan 8.230 nan 0.000 0.432 769 K N -0.628 119.505 120.400 -0.446 0.000 2.057 769 K HA -0.156 4.165 4.320 0.001 0.000 0.207 769 K C 2.197 178.667 176.600 -0.218 0.000 1.049 769 K CA 1.607 57.523 56.287 -0.617 0.000 0.931 769 K CB -0.323 31.761 32.500 -0.693 0.000 0.714 769 K HN 0.375 nan 8.250 nan 0.000 0.440 770 C N 0.348 119.561 119.300 -0.145 0.000 2.446 770 C HA -0.109 4.352 4.460 0.001 0.000 0.277 770 C C 2.928 177.933 174.990 0.026 0.000 1.275 770 C CA 0.164 59.160 59.018 -0.037 0.000 1.727 770 C CB -0.778 26.950 27.740 -0.021 0.000 2.010 770 C HN 0.584 nan 8.230 nan 0.000 0.486 771 C N 0.486 119.792 119.300 0.009 0.000 2.440 771 C HA -0.022 4.438 4.460 0.001 0.000 0.278 771 C C 1.904 176.917 174.990 0.038 0.000 1.295 771 C CA 0.775 59.833 59.018 0.066 0.000 1.738 771 C CB -1.366 26.411 27.740 0.061 0.000 1.987 771 C HN 0.578 nan 8.230 nan 0.000 0.492 772 L N 0.744 121.929 121.223 -0.062 0.000 2.851 772 L HA 0.151 4.492 4.340 0.001 0.000 0.237 772 L C 0.214 177.194 176.870 0.185 0.000 1.257 772 L CA 0.313 55.004 54.840 -0.249 0.000 1.061 772 L CB -0.615 41.259 42.059 -0.307 0.000 1.372 772 L HN 0.307 nan 8.230 nan 0.000 0.493 773 K N 0.886 121.451 120.400 0.275 0.000 2.285 773 K HA 0.225 4.545 4.320 0.001 0.000 0.286 773 K C 0.757 177.599 176.600 0.403 0.000 1.072 773 K CA -0.415 56.048 56.287 0.294 0.000 0.913 773 K CB 1.341 33.944 32.500 0.172 0.000 1.067 773 K HN 0.193 nan 8.250 nan 0.000 0.479 774 R N 0.849 121.574 120.500 0.374 0.000 2.105 774 R HA -0.132 4.209 4.340 0.001 0.000 0.239 774 R C 0.530 176.885 176.300 0.092 0.000 1.135 774 R CA 1.050 57.279 56.100 0.214 0.000 0.967 774 R CB -0.061 30.320 30.300 0.136 0.000 0.861 774 R HN 0.590 nan 8.270 nan 0.000 0.442 775 D N 0.588 121.049 120.400 0.102 0.000 2.338 775 D HA 0.046 4.686 4.640 0.001 0.000 0.255 775 D C -1.753 174.594 176.300 0.079 0.000 1.237 775 D CA -2.270 51.768 54.000 0.063 0.000 0.883 775 D CB 1.469 42.303 40.800 0.058 0.000 1.087 775 D HN -0.127 nan 8.370 nan 0.000 0.485 776 P HA -0.167 nan 4.420 nan 0.000 0.216 776 P C 1.085 178.425 177.300 0.067 0.000 1.153 776 P CA 1.461 64.601 63.100 0.067 0.000 0.858 776 P CB 0.296 32.015 31.700 0.031 0.000 0.789 777 K N -0.564 119.864 120.400 0.048 0.000 2.063 777 K HA -0.170 4.151 4.320 0.001 0.000 0.208 777 K C 2.118 178.752 176.600 0.056 0.000 1.048 777 K CA 1.171 57.485 56.287 0.044 0.000 0.928 777 K CB -0.398 32.121 32.500 0.032 0.000 0.713 777 K HN 0.183 nan 8.250 nan 0.000 0.442 778 Q N 0.592 120.430 119.800 0.063 0.000 2.297 778 Q HA -0.028 4.313 4.340 0.001 0.000 0.204 778 Q C 0.739 176.790 176.000 0.086 0.000 0.962 778 Q CA 0.514 56.358 55.803 0.069 0.000 0.879 778 Q CB -0.074 28.706 28.738 0.070 0.000 0.947 778 Q HN 0.226 nan 8.270 nan 0.000 0.462 779 R N 0.890 121.455 120.500 0.108 0.000 2.594 779 R HA 0.188 4.528 4.340 0.001 0.000 0.272 779 R C 0.027 176.396 176.300 0.114 0.000 1.074 779 R CA -0.170 56.010 56.100 0.133 0.000 1.105 779 R CB 0.336 30.745 30.300 0.182 0.000 1.008 779 R HN 0.104 nan 8.270 nan 0.000 0.472 780 I N 2.921 123.561 120.570 0.116 0.000 2.634 780 I HA -0.005 4.166 4.170 0.001 0.000 0.284 780 I C 0.257 176.448 176.117 0.122 0.000 1.124 780 I CA 0.266 61.631 61.300 0.109 0.000 1.417 780 I CB 0.961 39.024 38.000 0.105 0.000 1.396 780 I HN 0.828 nan 8.210 nan 0.000 0.571 781 S N 6.961 122.726 115.700 0.108 0.000 2.681 781 S HA 0.320 4.790 4.470 0.001 0.000 0.270 781 S C 1.220 175.884 174.600 0.108 0.000 1.209 781 S CA -0.851 57.416 58.200 0.113 0.000 0.988 781 S CB 1.388 64.644 63.200 0.094 0.000 1.006 781 S HN 0.579 nan 8.310 nan 0.000 0.558 782 I N 1.164 121.804 120.570 0.116 0.000 2.202 782 I HA -0.005 4.166 4.170 0.001 0.000 0.242 782 I C -0.769 175.317 176.117 -0.051 0.000 1.091 782 I CA 0.672 62.000 61.300 0.047 0.000 1.368 782 I CB -2.785 35.266 38.000 0.085 0.000 1.058 782 I HN 0.490 nan 8.210 nan 0.000 0.410 783 P HA -0.155 nan 4.420 nan 0.000 0.216 783 P C 1.535 178.822 177.300 -0.021 0.000 1.150 783 P CA 1.403 64.449 63.100 -0.090 0.000 0.837 783 P CB 0.009 31.709 31.700 -0.001 0.000 0.786 784 E N -0.604 119.616 120.200 0.034 0.000 2.077 784 E HA -0.139 4.212 4.350 0.001 0.000 0.193 784 E C 1.963 178.630 176.600 0.111 0.000 0.989 784 E CA 0.877 57.321 56.400 0.072 0.000 0.800 784 E CB -0.655 29.098 29.700 0.089 0.000 0.746 784 E HN 0.194 nan 8.360 nan 0.000 0.452 785 L N 0.501 121.786 121.223 0.105 0.000 2.131 785 L HA -0.179 4.161 4.340 0.001 0.000 0.210 785 L C 2.203 179.154 176.870 0.134 0.000 1.092 785 L CA 0.676 55.610 54.840 0.158 0.000 0.759 785 L CB -0.160 41.991 42.059 0.153 0.000 0.903 785 L HN 0.197 nan 8.230 nan 0.000 0.435 786 L N -0.809 120.422 121.223 0.013 0.000 2.291 786 L HA -0.086 4.254 4.340 0.001 0.000 0.214 786 L C 2.336 179.220 176.870 0.023 0.000 1.120 786 L CA 0.682 55.503 54.840 -0.032 0.000 0.799 786 L CB -0.375 41.591 42.059 -0.154 0.000 0.925 786 L HN 0.207 nan 8.230 nan 0.000 0.446 787 A N -2.530 120.324 122.820 0.056 0.000 2.308 787 A HA 0.002 4.322 4.320 0.001 0.000 0.217 787 A C 0.883 178.520 177.584 0.090 0.000 1.216 787 A CA -0.226 51.844 52.037 0.054 0.000 0.864 787 A CB -0.388 18.632 19.000 0.033 0.000 0.902 787 A HN 0.273 nan 8.150 nan 0.000 0.499 788 H N 0.799 119.911 119.070 0.071 0.000 2.897 788 H HA 0.075 4.631 4.556 0.001 0.000 0.347 788 H C -1.715 173.673 175.328 0.099 0.000 1.068 788 H CA -0.958 55.149 56.048 0.099 0.000 1.426 788 H CB 1.186 31.042 29.762 0.157 0.000 1.410 788 H HN 0.009 nan 8.280 nan 0.000 0.597 789 P HA -0.219 nan 4.420 nan 0.000 0.216 789 P C 1.236 178.630 177.300 0.157 0.000 1.153 789 P CA 1.308 64.377 63.100 -0.050 0.000 0.858 789 P CB -0.244 31.364 31.700 -0.154 0.000 0.789 790 Y N 1.078 121.554 120.300 0.294 0.000 2.181 790 Y HA -0.229 4.321 4.550 0.001 0.000 0.284 790 Y C 1.883 177.877 175.900 0.156 0.000 1.179 790 Y CA 1.787 60.019 58.100 0.220 0.000 1.179 790 Y CB -0.914 37.667 38.460 0.201 0.000 0.973 790 Y HN -0.104 nan 8.280 nan 0.000 0.519 791 V N -2.996 116.975 119.914 0.095 0.000 3.471 791 V HA 0.037 4.157 4.120 0.001 0.000 0.258 791 V C 1.676 177.749 176.094 -0.034 0.000 1.192 791 V CA 0.989 63.269 62.300 -0.033 0.000 1.116 791 V CB 0.169 32.055 31.823 0.105 0.000 0.792 791 V HN 0.283 nan 8.190 nan 0.000 0.459 792 Q N 0.775 120.581 119.800 0.009 0.000 2.274 792 Q HA 0.430 4.771 4.340 0.001 0.000 0.198 792 Q C 1.003 176.998 176.000 -0.008 0.000 0.955 792 Q CA 0.604 56.407 55.803 -0.001 0.000 0.859 792 Q CB 0.486 29.230 28.738 0.010 0.000 0.956 792 Q HN 0.590 nan 8.270 nan 0.000 0.516 793 I N 3.724 124.292 120.570 -0.003 0.000 2.452 793 I HA -0.029 4.141 4.170 0.001 0.000 0.287 793 I C 1.055 177.173 176.117 0.002 0.000 1.079 793 I CA -0.112 61.189 61.300 0.001 0.000 1.387 793 I CB 0.587 38.591 38.000 0.006 0.000 1.404 793 I HN 0.219 nan 8.210 nan 0.000 0.522 794 Q N 0.000 119.807 119.800 0.012 0.000 2.315 794 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 794 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 794 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 794 Q HN 0.000 nan 8.270 nan 0.000 0.481