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 2zmd_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 XXXXXDSQVG AVNYMPPEAI KDMXXXXXXX XXXXXISPKS DATA SEQUENCE DVWSLGCILY YMTYGKTPFQ QIINQISKLH AIIDPNHEIE FPDIPEKDLQ DATA SEQUENCE DVLKCCLKRD PKQRISIPEL LAHPYVQIQT 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 0.000 176.520 176.600 -0.133 0.000 1.382 516 E CA 0.000 56.343 56.400 -0.094 0.000 0.976 516 E CB 0.000 29.657 29.700 -0.071 0.000 0.812 517 C N 2.965 122.166 119.300 -0.165 0.000 3.181 517 C HA 0.611 5.068 4.460 -0.005 0.000 0.362 517 C C -1.508 173.364 174.990 -0.196 0.000 1.125 517 C CA -0.325 58.604 59.018 -0.148 0.000 1.265 517 C CB 0.774 28.447 27.740 -0.112 0.000 1.632 517 C HN 0.666 nan 8.230 nan 0.000 0.525 518 I N 2.487 122.947 120.570 -0.184 0.000 2.785 518 I HA 0.602 4.769 4.170 -0.005 0.000 0.302 518 I C -0.270 175.736 176.117 -0.186 0.000 1.069 518 I CA -0.207 60.920 61.300 -0.287 0.000 1.045 518 I CB 2.156 39.916 38.000 -0.401 0.000 1.236 518 I HN 0.559 nan 8.210 nan 0.000 0.429 519 S N 4.184 119.718 115.700 -0.276 0.000 2.774 519 S HA 0.560 5.027 4.470 -0.005 0.000 0.297 519 S C -1.127 173.395 174.600 -0.129 0.000 1.143 519 S CA -0.447 57.679 58.200 -0.125 0.000 1.090 519 S CB 0.825 63.968 63.200 -0.094 0.000 1.019 519 S HN 0.304 nan 8.310 nan 0.000 0.482 520 V N 6.492 126.408 119.914 0.002 0.000 2.313 520 V HA 0.516 4.633 4.120 -0.005 0.000 0.278 520 V C 0.033 176.184 176.094 0.095 0.000 1.017 520 V CA -0.852 61.474 62.300 0.042 0.000 0.823 520 V CB 0.873 32.691 31.823 -0.008 0.000 1.010 520 V HN 1.023 nan 8.190 nan 0.000 0.443 521 K N 4.337 124.786 120.400 0.083 0.000 3.653 521 K HA -0.259 4.058 4.320 -0.005 0.000 0.275 521 K C 1.262 177.880 176.600 0.030 0.000 0.962 521 K CA 0.548 56.866 56.287 0.052 0.000 0.773 521 K CB -1.398 31.120 32.500 0.029 0.000 1.463 521 K HN 1.475 nan 8.250 nan 0.000 0.450 522 G N 0.546 109.357 108.800 0.019 0.000 3.444 522 G HA2 -0.408 3.549 3.960 -0.005 0.000 0.222 522 G HA3 -0.408 3.549 3.960 -0.005 0.000 0.222 522 G C 0.140 175.018 174.900 -0.037 0.000 1.358 522 G CA 0.478 45.572 45.100 -0.010 0.000 0.880 522 G HN 0.454 nan 8.290 nan 0.000 0.555 523 R N 0.894 121.370 120.500 -0.040 0.000 2.489 523 R HA 0.456 4.793 4.340 -0.005 0.000 0.287 523 R C 0.257 176.430 176.300 -0.212 0.000 1.053 523 R CA 0.152 56.159 56.100 -0.155 0.000 1.036 523 R CB 0.495 30.685 30.300 -0.185 0.000 0.966 523 R HN 0.433 nan 8.270 nan 0.000 0.432 524 I N 3.423 123.788 120.570 -0.342 0.000 2.385 524 I HA 0.245 4.412 4.170 -0.005 0.000 0.294 524 I C -0.590 175.243 176.117 -0.473 0.000 0.988 524 I CA -0.597 60.544 61.300 -0.265 0.000 1.265 524 I CB 0.833 38.726 38.000 -0.178 0.000 1.388 524 I HN 0.418 nan 8.210 nan 0.000 0.480 525 Y N 3.018 123.239 120.300 -0.133 0.000 2.406 525 Y HA 0.311 4.858 4.550 -0.005 0.000 0.340 525 Y C 0.159 175.994 175.900 -0.109 0.000 0.975 525 Y CA -0.912 57.123 58.100 -0.109 0.000 1.056 525 Y CB 2.120 40.509 38.460 -0.118 0.000 1.210 525 Y HN 0.511 nan 8.280 nan 0.000 0.448 526 S N 3.077 118.808 115.700 0.051 0.000 2.499 526 S HA 0.595 5.062 4.470 -0.005 0.000 0.279 526 S C -0.499 174.106 174.600 0.008 0.000 1.219 526 S CA -0.762 57.436 58.200 -0.004 0.000 1.062 526 S CB 0.595 63.785 63.200 -0.016 0.000 0.978 526 S HN 0.587 nan 8.310 nan 0.000 0.489 527 I N 4.179 124.716 120.570 -0.055 0.000 2.329 527 I HA 0.076 4.242 4.170 -0.005 0.000 0.295 527 I C 1.163 177.277 176.117 -0.006 0.000 1.109 527 I CA -0.316 60.947 61.300 -0.062 0.000 1.297 527 I CB 0.267 38.126 38.000 -0.235 0.000 1.433 527 I HN 0.735 nan 8.210 nan 0.000 0.509 528 L N 6.647 127.898 121.223 0.045 0.000 1.976 528 L HA -0.119 4.218 4.340 -0.005 0.000 0.209 528 L C 0.884 177.792 176.870 0.063 0.000 1.071 528 L CA 1.628 56.499 54.840 0.051 0.000 0.746 528 L CB -0.159 41.937 42.059 0.063 0.000 0.890 528 L HN 0.675 nan 8.230 nan 0.000 0.432 529 K N -1.934 118.530 120.400 0.106 0.000 2.672 529 K HA 0.255 4.572 4.320 -0.005 0.000 0.295 529 K C -1.141 175.600 176.600 0.234 0.000 1.042 529 K CA -0.830 55.537 56.287 0.134 0.000 0.869 529 K CB 1.019 33.576 32.500 0.095 0.000 1.541 529 K HN -0.219 nan 8.250 nan 0.000 0.396 530 Q N 1.373 121.314 119.800 0.236 0.000 2.360 530 Q HA 0.293 4.630 4.340 -0.005 0.000 0.254 530 Q C -0.038 176.006 176.000 0.074 0.000 0.975 530 Q CA -0.398 55.537 55.803 0.220 0.000 0.912 530 Q CB 0.761 29.629 28.738 0.217 0.000 1.212 530 Q HN 0.723 nan 8.270 nan 0.000 0.452 531 I N 2.197 122.785 120.570 0.029 0.000 2.162 531 I HA 0.021 4.188 4.170 -0.005 0.000 0.238 531 I C 1.168 177.267 176.117 -0.031 0.000 1.076 531 I CA 0.892 62.195 61.300 0.006 0.000 1.353 531 I CB 0.030 38.032 38.000 0.003 0.000 1.063 531 I HN 0.625 nan 8.210 nan 0.000 0.408 532 G N -0.057 108.687 108.800 -0.092 0.000 2.453 532 G HA2 0.553 4.510 3.960 -0.005 0.000 0.323 532 G HA3 0.553 4.510 3.960 -0.005 0.000 0.323 532 G C -0.873 173.942 174.900 -0.142 0.000 1.198 532 G CA -0.227 44.812 45.100 -0.102 0.000 0.959 532 G HN 0.264 nan 8.290 nan 0.000 0.482 533 S N -0.377 115.266 115.700 -0.094 0.000 2.671 533 S HA 0.980 5.447 4.470 -0.005 0.000 0.299 533 S C 0.068 174.627 174.600 -0.069 0.000 1.116 533 S CA -0.032 58.121 58.200 -0.078 0.000 0.912 533 S CB 2.168 65.350 63.200 -0.029 0.000 1.130 533 S HN 2.041 nan 8.310 nan 0.000 0.501 534 G N -1.461 107.310 108.800 -0.049 0.000 2.341 534 G HA2 0.637 4.594 3.960 -0.005 0.000 0.299 534 G HA3 0.637 4.594 3.960 -0.005 0.000 0.299 534 G C -0.016 174.872 174.900 -0.021 0.000 1.274 534 G CA -0.035 45.038 45.100 -0.046 0.000 0.853 534 G HN 1.985 nan 8.290 nan 0.000 0.493 535 G N -1.283 107.502 108.800 -0.025 0.000 4.205 535 G HA2 0.250 4.207 3.960 -0.005 0.000 0.200 535 G HA3 0.250 4.207 3.960 -0.005 0.000 0.200 535 G C 0.565 175.440 174.900 -0.042 0.000 1.190 535 G CA 1.194 46.266 45.100 -0.046 0.000 0.861 535 G HN 1.838 nan 8.290 nan 0.000 0.326 536 S N 1.586 117.254 115.700 -0.053 0.000 2.485 536 S HA 0.644 5.111 4.470 -0.005 0.000 0.312 536 S C -0.474 174.020 174.600 -0.177 0.000 1.102 536 S CA 0.305 58.460 58.200 -0.075 0.000 1.066 536 S CB 0.118 63.290 63.200 -0.047 0.000 1.102 536 S HN 0.551 nan 8.310 nan 0.000 0.519 537 S N 5.421 121.027 115.700 -0.157 0.000 2.776 537 S HA 0.394 4.861 4.470 -0.005 0.000 0.284 537 S C -1.132 173.360 174.600 -0.179 0.000 1.160 537 S CA -0.939 57.132 58.200 -0.216 0.000 1.051 537 S CB 1.229 64.302 63.200 -0.212 0.000 1.037 537 S HN 0.662 nan 8.310 nan 0.000 0.485 538 K N 2.183 122.468 120.400 -0.192 0.000 2.413 538 K HA 0.513 4.830 4.320 -0.005 0.000 0.257 538 K C -1.048 175.204 176.600 -0.580 0.000 0.946 538 K CA -0.742 55.320 56.287 -0.375 0.000 0.823 538 K CB 2.143 34.420 32.500 -0.372 0.000 1.109 538 K HN 0.333 nan 8.250 nan 0.000 0.427 539 V N 4.502 124.117 119.914 -0.498 0.000 2.364 539 V HA 0.348 4.465 4.120 -0.005 0.000 0.272 539 V C -0.576 175.272 176.094 -0.409 0.000 1.036 539 V CA -0.577 61.516 62.300 -0.344 0.000 0.880 539 V CB -0.184 31.541 31.823 -0.164 0.000 0.991 539 V HN 0.497 nan 8.190 nan 0.000 0.460 540 F N 2.422 122.411 119.950 0.065 0.000 2.443 540 F HA 0.461 4.985 4.527 -0.005 0.000 0.335 540 F C 0.428 176.257 175.800 0.048 0.000 1.104 540 F CA -0.703 57.329 58.000 0.054 0.000 1.013 540 F CB 1.501 40.533 39.000 0.053 0.000 1.136 540 F HN 0.425 nan 8.300 nan 0.000 0.470 541 Q N 3.480 123.418 119.800 0.230 0.000 2.296 541 Q HA 0.550 4.887 4.340 -0.005 0.000 0.262 541 Q C -0.945 175.153 176.000 0.164 0.000 0.981 541 Q CA -0.368 55.529 55.803 0.157 0.000 0.905 541 Q CB 1.018 29.824 28.738 0.113 0.000 1.186 541 Q HN 0.714 nan 8.270 nan 0.000 0.399 542 V N 1.381 121.391 119.914 0.160 0.000 3.181 542 V HA 0.722 4.839 4.120 -0.005 0.000 0.308 542 V C -1.384 174.835 176.094 0.208 0.000 1.214 542 V CA -1.110 61.288 62.300 0.163 0.000 1.053 542 V CB 2.079 33.998 31.823 0.160 0.000 1.069 542 V HN 0.741 nan 8.190 nan 0.000 0.441 543 L N 2.807 124.155 121.223 0.208 0.000 2.410 543 L HA 0.562 4.899 4.340 -0.005 0.000 0.270 543 L C -0.211 176.766 176.870 0.178 0.000 0.983 543 L CA -0.605 54.353 54.840 0.197 0.000 0.822 543 L CB 2.145 44.259 42.059 0.092 0.000 1.285 543 L HN 1.018 nan 8.230 nan 0.000 0.409 544 N N 1.576 120.377 118.700 0.170 0.000 2.366 544 N HA 0.004 4.741 4.740 -0.005 0.000 0.277 544 N C 0.657 176.079 175.510 -0.147 0.000 1.275 544 N CA -0.364 52.586 53.050 -0.167 0.000 0.964 544 N CB 0.487 38.883 38.487 -0.151 0.000 1.167 544 N HN 0.658 nan 8.380 nan 0.000 0.568 545 E N -0.122 119.941 120.200 -0.229 0.000 2.219 545 E HA -0.178 4.169 4.350 -0.005 0.000 0.198 545 E C 0.070 176.625 176.600 -0.075 0.000 0.998 545 E CA 1.186 57.500 56.400 -0.144 0.000 0.818 545 E CB 0.048 29.654 29.700 -0.156 0.000 0.741 545 E HN 0.559 nan 8.360 nan 0.000 0.477 546 K N 0.502 120.872 120.400 -0.049 0.000 2.493 546 K HA 0.112 4.429 4.320 -0.005 0.000 0.207 546 K C -0.095 176.506 176.600 0.001 0.000 1.033 546 K CA -0.212 56.064 56.287 -0.018 0.000 1.161 546 K CB 0.414 32.910 32.500 -0.007 0.000 0.873 546 K HN 0.005 nan 8.250 nan 0.000 0.491 547 K N 1.329 121.732 120.400 0.005 0.000 3.035 547 K HA -0.230 4.087 4.320 -0.005 0.000 0.262 547 K C -0.659 175.957 176.600 0.027 0.000 1.024 547 K CA 0.823 57.122 56.287 0.020 0.000 0.748 547 K CB -1.377 31.126 32.500 0.006 0.000 1.247 547 K HN 0.447 nan 8.250 nan 0.000 0.482 548 Q N 0.261 120.094 119.800 0.055 0.000 2.259 548 Q HA 0.480 4.817 4.340 -0.005 0.000 0.246 548 Q C 0.081 176.081 176.000 0.000 0.000 0.920 548 Q CA -0.461 55.341 55.803 -0.001 0.000 0.895 548 Q CB 1.616 30.354 28.738 -0.001 0.000 1.220 548 Q HN 0.290 nan 8.270 nan 0.000 0.439 549 I N 2.369 122.845 120.570 -0.156 0.000 2.331 549 I HA 0.284 4.451 4.170 -0.005 0.000 0.292 549 I C -1.355 174.581 176.117 -0.301 0.000 0.998 549 I CA -0.277 60.963 61.300 -0.098 0.000 1.267 549 I CB 0.336 38.302 38.000 -0.056 0.000 1.386 549 I HN 0.591 nan 8.210 nan 0.000 0.476 550 Y N 5.127 125.437 120.300 0.016 0.000 2.665 550 Y HA 0.742 5.289 4.550 -0.005 0.000 0.336 550 Y C 0.037 175.948 175.900 0.018 0.000 1.085 550 Y CA -0.909 57.186 58.100 -0.009 0.000 1.096 550 Y CB 1.705 40.130 38.460 -0.058 0.000 1.301 550 Y HN 0.500 nan 8.280 nan 0.000 0.493 551 A N 1.354 124.298 122.820 0.206 0.000 2.337 551 A HA 0.816 5.133 4.320 -0.005 0.000 0.329 551 A C -1.248 176.401 177.584 0.108 0.000 1.146 551 A CA -0.605 51.512 52.037 0.134 0.000 0.800 551 A CB 0.412 19.468 19.000 0.093 0.000 1.220 551 A HN 0.648 nan 8.150 nan 0.000 0.472 552 I N 2.062 122.703 120.570 0.119 0.000 2.411 552 I HA 0.272 4.439 4.170 -0.005 0.000 0.284 552 I C 0.020 176.242 176.117 0.175 0.000 1.012 552 I CA -0.430 60.950 61.300 0.134 0.000 1.119 552 I CB 1.789 39.872 38.000 0.139 0.000 1.261 552 I HN 0.714 nan 8.210 nan 0.000 0.448 553 K N 6.608 127.074 120.400 0.110 0.000 2.297 553 K HA 0.211 4.527 4.320 -0.005 0.000 0.286 553 K C -1.383 175.302 176.600 0.142 0.000 1.053 553 K CA -0.305 56.004 56.287 0.037 0.000 0.940 553 K CB 0.803 33.270 32.500 -0.055 0.000 1.019 553 K HN 0.476 nan 8.250 nan 0.000 0.475 554 Y N 4.348 124.636 120.300 -0.020 0.000 2.335 554 Y HA 0.424 4.971 4.550 -0.005 0.000 0.338 554 Y C -1.477 174.344 175.900 -0.132 0.000 0.977 554 Y CA -0.799 57.261 58.100 -0.067 0.000 1.114 554 Y CB 1.147 39.680 38.460 0.122 0.000 1.182 554 Y HN 0.239 nan 8.280 nan 0.000 0.463 555 V N 6.075 125.528 119.914 -0.769 0.000 2.555 555 V HA 0.315 4.432 4.120 -0.005 0.000 0.302 555 V C -0.670 174.910 176.094 -0.856 0.000 1.038 555 V CA -1.069 60.793 62.300 -0.729 0.000 0.887 555 V CB 1.734 33.312 31.823 -0.408 0.000 0.991 555 V HN 0.795 nan 8.190 nan 0.000 0.434 556 N N 3.340 121.654 118.700 -0.643 0.000 2.426 556 N HA 0.377 5.114 4.740 -0.005 0.000 0.257 556 N C 0.307 175.771 175.510 -0.076 0.000 1.002 556 N CA -0.288 52.600 53.050 -0.270 0.000 0.942 556 N CB 1.190 39.608 38.487 -0.116 0.000 1.112 556 N HN 0.649 nan 8.380 nan 0.000 0.499 557 L N 2.404 123.623 121.223 -0.008 0.000 2.592 557 L HA 0.176 4.513 4.340 -0.005 0.000 0.227 557 L C 1.316 178.189 176.870 0.005 0.000 1.127 557 L CA 0.229 55.077 54.840 0.013 0.000 0.884 557 L CB -0.008 42.052 42.059 0.002 0.000 1.065 557 L HN 0.569 nan 8.230 nan 0.000 0.457 558 E N 0.628 120.842 120.200 0.023 0.000 2.401 558 E HA -0.167 4.180 4.350 -0.005 0.000 0.199 558 E C 0.995 177.599 176.600 0.006 0.000 1.023 558 E CA 0.746 57.161 56.400 0.024 0.000 0.859 558 E CB 0.177 29.905 29.700 0.047 0.000 0.780 558 E HN 0.478 nan 8.360 nan 0.000 0.523 559 E N -0.577 119.621 120.200 -0.003 0.000 2.714 559 E HA 0.197 4.544 4.350 -0.005 0.000 0.219 559 E C -0.586 175.992 176.600 -0.037 0.000 0.979 559 E CA -0.250 56.141 56.400 -0.015 0.000 1.092 559 E CB 1.239 30.936 29.700 -0.006 0.000 1.049 559 E HN 0.037 nan 8.360 nan 0.000 0.487 560 A N 2.433 125.220 122.820 -0.055 0.000 2.409 560 A HA 0.215 4.531 4.320 -0.005 0.000 0.262 560 A C 0.109 177.618 177.584 -0.125 0.000 1.113 560 A CA -0.525 51.439 52.037 -0.121 0.000 0.790 560 A CB 0.218 19.107 19.000 -0.185 0.000 1.046 560 A HN 0.125 nan 8.150 nan 0.000 0.496 561 D N 1.882 122.201 120.400 -0.135 0.000 2.447 561 D HA 0.093 4.730 4.640 -0.005 0.000 0.265 561 D C 0.525 176.741 176.300 -0.140 0.000 1.250 561 D CA -0.435 53.498 54.000 -0.112 0.000 1.046 561 D CB 0.222 40.968 40.800 -0.090 0.000 1.095 561 D HN 0.301 nan 8.370 nan 0.000 0.555 562 N N -1.139 117.497 118.700 -0.107 0.000 2.270 562 N HA -0.129 4.608 4.740 -0.005 0.000 0.181 562 N C 1.442 176.880 175.510 -0.119 0.000 1.016 562 N CA 0.877 53.865 53.050 -0.103 0.000 0.870 562 N CB -0.223 38.221 38.487 -0.071 0.000 0.979 562 N HN 0.595 nan 8.380 nan 0.000 0.431 563 Q N 0.030 119.760 119.800 -0.117 0.000 2.046 563 Q HA -0.083 4.254 4.340 -0.005 0.000 0.200 563 Q C 1.363 177.255 176.000 -0.181 0.000 0.975 563 Q CA 1.553 57.286 55.803 -0.115 0.000 0.836 563 Q CB -0.066 28.619 28.738 -0.089 0.000 0.896 563 Q HN 0.264 nan 8.270 nan 0.000 0.428 564 T N 1.773 116.173 114.554 -0.257 0.000 2.635 564 T HA -0.201 4.146 4.350 -0.005 0.000 0.267 564 T C 1.852 176.107 174.700 -0.742 0.000 1.040 564 T CA 1.577 63.383 62.100 -0.490 0.000 1.156 564 T CB -0.411 68.149 68.868 -0.514 0.000 0.863 564 T HN 0.234 nan 8.240 nan 0.000 0.430 565 L N 0.641 121.553 121.223 -0.520 0.000 1.990 565 L HA -0.190 4.147 4.340 -0.005 0.000 0.213 565 L C 2.600 179.349 176.870 -0.201 0.000 1.072 565 L CA 1.745 56.365 54.840 -0.367 0.000 0.755 565 L CB -0.577 41.366 42.059 -0.194 0.000 0.889 565 L HN 0.254 nan 8.230 nan 0.000 0.432 566 D N -0.609 119.700 120.400 -0.151 0.000 2.149 566 D HA -0.189 4.448 4.640 -0.005 0.000 0.198 566 D C 2.293 178.571 176.300 -0.035 0.000 0.990 566 D CA 1.411 55.368 54.000 -0.073 0.000 0.839 566 D CB 0.091 40.855 40.800 -0.060 0.000 0.948 566 D HN 0.329 nan 8.370 nan 0.000 0.460 567 S N -1.006 114.660 115.700 -0.058 0.000 2.383 567 S HA -0.197 4.270 4.470 -0.005 0.000 0.227 567 S C 1.987 176.677 174.600 0.151 0.000 1.026 567 S CA 0.658 58.875 58.200 0.028 0.000 0.981 567 S CB -0.725 62.483 63.200 0.013 0.000 0.818 567 S HN 0.248 nan 8.310 nan 0.000 0.472 568 Y N 2.293 122.553 120.300 -0.067 0.000 2.163 568 Y HA 0.123 4.670 4.550 -0.005 0.000 0.288 568 Y C 2.787 178.628 175.900 -0.097 0.000 1.136 568 Y CA 0.718 58.762 58.100 -0.093 0.000 1.147 568 Y CB -1.051 37.347 38.460 -0.104 0.000 0.987 568 Y HN 0.276 nan 8.280 nan 0.000 0.509 569 R N 0.108 120.660 120.500 0.086 0.000 2.091 569 R HA -0.184 4.153 4.340 -0.005 0.000 0.238 569 R C 2.196 178.497 176.300 0.002 0.000 1.136 569 R CA 1.415 57.519 56.100 0.008 0.000 0.959 569 R CB -0.498 29.800 30.300 -0.004 0.000 0.856 569 R HN 0.402 nan 8.270 nan 0.000 0.437 570 N N 0.812 119.536 118.700 0.040 0.000 2.069 570 N HA -0.240 4.497 4.740 -0.005 0.000 0.191 570 N C 1.823 177.433 175.510 0.166 0.000 1.031 570 N CA 1.507 54.608 53.050 0.086 0.000 0.852 570 N CB 0.076 38.638 38.487 0.126 0.000 1.018 570 N HN 0.278 nan 8.380 nan 0.000 0.423 571 E N 0.525 120.802 120.200 0.129 0.000 2.077 571 E HA -0.113 4.234 4.350 -0.005 0.000 0.193 571 E C 2.177 178.783 176.600 0.010 0.000 0.989 571 E CA 0.892 57.358 56.400 0.110 0.000 0.800 571 E CB -0.052 29.633 29.700 -0.025 0.000 0.746 571 E HN 0.406 nan 8.360 nan 0.000 0.452 572 I N 0.848 121.365 120.570 -0.088 0.000 2.208 572 I HA -0.289 3.878 4.170 -0.005 0.000 0.245 572 I C 2.510 178.548 176.117 -0.131 0.000 1.097 572 I CA 1.020 62.193 61.300 -0.212 0.000 1.363 572 I CB -0.364 37.415 38.000 -0.369 0.000 1.051 572 I HN 0.228 nan 8.210 nan 0.000 0.413 573 A N 0.264 123.041 122.820 -0.072 0.000 1.865 573 A HA -0.252 4.065 4.320 -0.005 0.000 0.217 573 A C 2.197 179.752 177.584 -0.049 0.000 1.191 573 A CA 1.643 53.634 52.037 -0.078 0.000 0.623 573 A CB -1.123 17.780 19.000 -0.160 0.000 0.826 573 A HN 0.403 nan 8.150 nan 0.000 0.444 574 Y N -1.122 119.215 120.300 0.061 0.000 2.163 574 Y HA -0.156 4.391 4.550 -0.005 0.000 0.288 574 Y C 2.317 178.341 175.900 0.207 0.000 1.136 574 Y CA 1.287 59.458 58.100 0.118 0.000 1.147 574 Y CB -0.287 38.290 38.460 0.194 0.000 0.987 574 Y HN 0.343 nan 8.280 nan 0.000 0.509 575 L N 0.749 122.186 121.223 0.357 0.000 2.043 575 L HA -0.274 4.063 4.340 -0.005 0.000 0.212 575 L C 1.996 178.934 176.870 0.114 0.000 1.075 575 L CA 1.825 56.764 54.840 0.165 0.000 0.752 575 L CB -0.999 40.950 42.059 -0.184 0.000 0.891 575 L HN 0.192 nan 8.230 nan 0.000 0.432 576 N N 0.036 118.785 118.700 0.081 0.000 2.120 576 N HA -0.254 4.483 4.740 -0.005 0.000 0.188 576 N C 1.947 177.514 175.510 0.094 0.000 1.024 576 N CA 1.792 54.900 53.050 0.098 0.000 0.852 576 N CB -0.117 38.454 38.487 0.141 0.000 1.003 576 N HN 0.503 nan 8.380 nan 0.000 0.424 577 K N 0.335 120.786 120.400 0.085 0.000 2.025 577 K HA 0.026 4.343 4.320 -0.005 0.000 0.207 577 K C 1.844 178.502 176.600 0.097 0.000 1.049 577 K CA 0.857 57.192 56.287 0.079 0.000 0.933 577 K CB -0.143 32.375 32.500 0.029 0.000 0.714 577 K HN 0.155 nan 8.250 nan 0.000 0.438 578 L N 1.491 122.733 121.223 0.033 0.000 2.622 578 L HA -0.095 4.242 4.340 -0.005 0.000 0.233 578 L C 2.289 179.227 176.870 0.113 0.000 1.156 578 L CA 0.129 54.946 54.840 -0.038 0.000 0.866 578 L CB -0.380 41.577 42.059 -0.170 0.000 0.980 578 L HN 0.311 nan 8.230 nan 0.000 0.448 579 Q N 0.522 120.390 119.800 0.114 0.000 2.062 579 Q HA -0.295 4.042 4.340 -0.005 0.000 0.209 579 Q C 2.077 178.125 176.000 0.080 0.000 0.996 579 Q CA 1.924 57.771 55.803 0.073 0.000 0.859 579 Q CB -0.322 28.439 28.738 0.038 0.000 0.920 579 Q HN 0.656 nan 8.270 nan 0.000 0.415 580 Q N -0.754 119.115 119.800 0.115 0.000 2.224 580 Q HA -0.152 4.185 4.340 -0.005 0.000 0.203 580 Q C 1.605 177.589 176.000 -0.027 0.000 0.970 580 Q CA 1.047 56.866 55.803 0.027 0.000 0.865 580 Q CB -0.093 28.628 28.738 -0.028 0.000 0.922 580 Q HN 0.578 nan 8.270 nan 0.000 0.445 581 H N -1.035 118.043 119.070 0.013 0.000 2.525 581 H HA 0.225 4.777 4.556 -0.005 0.000 0.275 581 H C 0.074 175.411 175.328 0.015 0.000 0.984 581 H CA 0.433 56.494 56.048 0.022 0.000 1.264 581 H CB 0.773 30.549 29.762 0.023 0.000 1.432 581 H HN -0.066 nan 8.280 nan 0.000 0.549 582 S N -0.192 115.576 115.700 0.113 0.000 2.543 582 S HA 0.119 4.586 4.470 -0.005 0.000 0.274 582 S C -0.953 173.676 174.600 0.048 0.000 1.149 582 S CA -0.756 57.485 58.200 0.069 0.000 0.866 582 S CB 1.004 64.242 63.200 0.065 0.000 1.111 582 S HN 0.372 nan 8.310 nan 0.000 0.457 583 D N 2.056 122.477 120.400 0.035 0.000 2.342 583 D HA 0.161 4.798 4.640 -0.005 0.000 0.221 583 D C 0.536 176.852 176.300 0.028 0.000 1.101 583 D CA -0.146 53.870 54.000 0.026 0.000 0.837 583 D CB 0.201 41.014 40.800 0.021 0.000 0.938 583 D HN 0.262 nan 8.370 nan 0.000 0.508 584 K N 0.400 120.821 120.400 0.035 0.000 2.387 584 K HA 0.287 4.604 4.320 -0.005 0.000 0.198 584 K C 0.432 177.069 176.600 0.062 0.000 1.022 584 K CA -0.282 56.030 56.287 0.041 0.000 1.128 584 K CB 1.101 33.622 32.500 0.035 0.000 0.853 584 K HN 0.301 nan 8.250 nan 0.000 0.523 585 I N 1.611 122.218 120.570 0.063 0.000 2.354 585 I HA 0.239 4.406 4.170 -0.005 0.000 0.292 585 I C 0.394 176.535 176.117 0.039 0.000 0.989 585 I CA -0.992 60.359 61.300 0.085 0.000 1.188 585 I CB 1.536 39.621 38.000 0.141 0.000 1.342 585 I HN -0.060 nan 8.210 nan 0.000 0.457 586 I N 6.581 127.156 120.570 0.009 0.000 2.826 586 I HA -0.043 4.124 4.170 -0.005 0.000 0.295 586 I C 0.595 176.693 176.117 -0.031 0.000 1.213 586 I CA 0.024 61.315 61.300 -0.014 0.000 1.436 586 I CB 0.058 38.035 38.000 -0.039 0.000 1.348 586 I HN 0.529 nan 8.210 nan 0.000 0.570 587 R N 6.668 127.143 120.500 -0.043 0.000 2.489 587 R HA 0.213 4.550 4.340 -0.005 0.000 0.287 587 R C -0.823 175.389 176.300 -0.147 0.000 1.053 587 R CA -0.485 55.513 56.100 -0.170 0.000 1.036 587 R CB 0.712 30.815 30.300 -0.327 0.000 0.966 587 R HN 0.458 nan 8.270 nan 0.000 0.432 588 L N 4.199 125.321 121.223 -0.168 0.000 2.316 588 L HA 0.246 4.583 4.340 -0.005 0.000 0.280 588 L C -0.321 176.524 176.870 -0.041 0.000 1.006 588 L CA -0.137 54.692 54.840 -0.019 0.000 0.836 588 L CB 1.150 43.226 42.059 0.029 0.000 1.221 588 L HN 0.546 nan 8.230 nan 0.000 0.418 589 Y N 1.876 122.249 120.300 0.121 0.000 2.397 589 Y HA 0.292 4.839 4.550 -0.005 0.000 0.292 589 Y C 0.562 176.497 175.900 0.059 0.000 1.115 589 Y CA 0.229 58.391 58.100 0.104 0.000 1.208 589 Y CB 0.520 39.058 38.460 0.129 0.000 1.046 589 Y HN 0.658 nan 8.280 nan 0.000 0.552 590 D N -2.206 118.320 120.400 0.209 0.000 2.728 590 D HA 0.228 4.865 4.640 -0.005 0.000 0.249 590 D C -1.901 174.494 176.300 0.159 0.000 1.225 590 D CA -0.698 53.350 54.000 0.080 0.000 0.748 590 D CB 0.928 41.755 40.800 0.045 0.000 1.326 590 D HN -0.068 nan 8.370 nan 0.000 0.426 591 Y N -0.442 119.896 120.300 0.064 0.000 2.552 591 Y HA 0.679 5.226 4.550 -0.005 0.000 0.337 591 Y C -1.369 174.594 175.900 0.106 0.000 1.094 591 Y CA -1.036 57.114 58.100 0.082 0.000 1.028 591 Y CB 1.308 39.806 38.460 0.064 0.000 1.321 591 Y HN 0.280 nan 8.280 nan 0.000 0.456 592 E N 3.574 123.987 120.200 0.355 0.000 2.199 592 E HA 0.706 5.053 4.350 -0.005 0.000 0.269 592 E C -1.841 174.960 176.600 0.334 0.000 0.899 592 E CA -1.145 55.442 56.400 0.311 0.000 0.772 592 E CB 2.159 32.072 29.700 0.356 0.000 1.155 592 E HN 0.832 nan 8.360 nan 0.000 0.408 593 I N 4.234 124.916 120.570 0.185 0.000 2.571 593 I HA 0.311 4.477 4.170 -0.005 0.000 0.286 593 I C -0.716 175.336 176.117 -0.108 0.000 1.134 593 I CA -0.111 61.218 61.300 0.048 0.000 1.052 593 I CB 1.544 39.624 38.000 0.133 0.000 1.237 593 I HN 0.752 nan 8.210 nan 0.000 0.435 594 T N 1.343 115.685 114.554 -0.353 0.000 2.768 594 T HA 0.425 4.772 4.350 -0.005 0.000 0.268 594 T C 0.474 175.027 174.700 -0.244 0.000 0.969 594 T CA -0.372 61.522 62.100 -0.343 0.000 1.008 594 T CB 1.218 69.744 68.868 -0.569 0.000 1.371 594 T HN 0.456 nan 8.240 nan 0.000 0.587 595 D N -0.155 120.139 120.400 -0.176 0.000 2.289 595 D HA 0.066 4.703 4.640 -0.005 0.000 0.207 595 D C 1.870 178.121 176.300 -0.083 0.000 0.966 595 D CA 0.886 54.825 54.000 -0.101 0.000 0.868 595 D CB 0.111 40.877 40.800 -0.057 0.000 0.943 595 D HN 0.448 nan 8.370 nan 0.000 0.514 596 Q N -0.925 118.808 119.800 -0.112 0.000 2.349 596 Q HA 0.115 4.452 4.340 -0.005 0.000 0.209 596 Q C -0.105 175.963 176.000 0.114 0.000 0.920 596 Q CA 0.465 56.291 55.803 0.039 0.000 0.901 596 Q CB 0.340 29.186 28.738 0.181 0.000 1.021 596 Q HN 0.425 nan 8.270 nan 0.000 0.519 597 Y N -2.948 117.364 120.300 0.019 0.000 2.705 597 Y HA 0.710 5.257 4.550 -0.005 0.000 0.332 597 Y C -1.202 174.656 175.900 -0.071 0.000 1.221 597 Y CA -1.991 56.084 58.100 -0.042 0.000 1.059 597 Y CB 1.024 39.506 38.460 0.038 0.000 1.298 597 Y HN -0.221 nan 8.280 nan 0.000 0.459 598 I N 1.541 122.153 120.570 0.070 0.000 2.582 598 I HA 0.406 4.573 4.170 -0.005 0.000 0.292 598 I C -1.726 174.411 176.117 0.034 0.000 1.066 598 I CA -0.935 60.401 61.300 0.060 0.000 1.053 598 I CB 2.236 40.210 38.000 -0.043 0.000 1.241 598 I HN 0.555 nan 8.210 nan 0.000 0.421 599 Y N 5.371 125.864 120.300 0.321 0.000 2.361 599 Y HA 0.602 5.149 4.550 -0.005 0.000 0.337 599 Y C -0.336 175.664 175.900 0.166 0.000 0.965 599 Y CA -0.798 57.446 58.100 0.241 0.000 1.091 599 Y CB 2.195 40.790 38.460 0.226 0.000 1.182 599 Y HN 0.367 nan 8.280 nan 0.000 0.450 600 M N 4.219 123.980 119.600 0.268 0.000 2.067 600 M HA 0.363 4.840 4.480 -0.005 0.000 0.286 600 M C -1.308 175.056 176.300 0.107 0.000 0.922 600 M CA -0.740 54.664 55.300 0.173 0.000 0.937 600 M CB 1.489 34.128 32.600 0.064 0.000 1.550 600 M HN 0.246 nan 8.290 nan 0.000 0.433 601 V N 5.236 125.186 119.914 0.060 0.000 2.439 601 V HA 0.333 4.450 4.120 -0.005 0.000 0.271 601 V C 0.163 176.369 176.094 0.187 0.000 1.040 601 V CA 0.443 62.714 62.300 -0.048 0.000 1.002 601 V CB 0.403 32.060 31.823 -0.278 0.000 1.000 601 V HN 0.863 nan 8.190 nan 0.000 0.477 602 M N 2.896 122.648 119.600 0.252 0.000 2.619 602 M HA 0.444 4.921 4.480 -0.005 0.000 0.297 602 M C -0.095 176.477 176.300 0.454 0.000 1.229 602 M CA -0.683 54.831 55.300 0.356 0.000 0.860 602 M CB 2.399 35.094 32.600 0.159 0.000 1.741 602 M HN 0.613 nan 8.290 nan 0.000 0.462 603 E N 0.788 121.282 120.200 0.489 0.000 2.529 603 E HA -0.017 4.330 4.350 -0.005 0.000 0.259 603 E C -1.345 175.342 176.600 0.146 0.000 0.966 603 E CA 0.059 56.660 56.400 0.337 0.000 0.937 603 E CB 0.720 30.566 29.700 0.242 0.000 0.923 603 E HN 0.625 nan 8.360 nan 0.000 0.468 604 C N 4.263 123.600 119.300 0.061 0.000 2.365 604 C HA 0.793 5.250 4.460 -0.005 0.000 0.351 604 C C 0.467 175.468 174.990 0.019 0.000 1.240 604 C CA 0.159 59.198 59.018 0.036 0.000 2.062 604 C CB -0.147 27.598 27.740 0.008 0.000 2.387 604 C HN 0.780 nan 8.230 nan 0.000 0.537 605 G N 4.303 113.114 108.800 0.019 0.000 2.511 605 G HA2 0.341 4.298 3.960 -0.005 0.000 0.318 605 G HA3 0.341 4.298 3.960 -0.005 0.000 0.318 605 G C 0.182 175.090 174.900 0.013 0.000 1.210 605 G CA -0.325 44.780 45.100 0.008 0.000 0.969 605 G HN 0.747 nan 8.290 nan 0.000 0.484 606 N N -0.562 118.143 118.700 0.008 0.000 2.132 606 N HA 0.082 4.819 4.740 -0.005 0.000 0.187 606 N C 0.472 176.007 175.510 0.042 0.000 1.038 606 N CA 0.817 53.883 53.050 0.026 0.000 0.846 606 N CB 0.176 38.678 38.487 0.025 0.000 1.012 606 N HN 0.482 nan 8.380 nan 0.000 0.429 607 I N 0.290 120.878 120.570 0.031 0.000 2.908 607 I HA 0.067 4.233 4.170 -0.005 0.000 0.300 607 I C -1.438 174.699 176.117 0.034 0.000 1.385 607 I CA -0.918 60.419 61.300 0.063 0.000 1.004 607 I CB 2.213 40.300 38.000 0.145 0.000 1.309 607 I HN 0.064 nan 8.210 nan 0.000 0.449 608 D N 5.512 125.945 120.400 0.054 0.000 2.344 608 D HA 0.013 4.649 4.640 -0.005 0.000 0.244 608 D C 0.756 177.114 176.300 0.095 0.000 1.134 608 D CA -0.494 53.533 54.000 0.045 0.000 0.930 608 D CB 1.894 42.714 40.800 0.034 0.000 1.175 608 D HN 0.514 nan 8.370 nan 0.000 0.437 609 L N 2.100 123.372 121.223 0.082 0.000 2.083 609 L HA -0.170 4.167 4.340 -0.005 0.000 0.209 609 L C 1.884 178.900 176.870 0.243 0.000 1.083 609 L CA 1.689 56.611 54.840 0.137 0.000 0.752 609 L CB -1.376 40.724 42.059 0.069 0.000 0.899 609 L HN 0.541 nan 8.230 nan 0.000 0.433 610 N N -1.038 117.756 118.700 0.157 0.000 2.120 610 N HA -0.160 4.577 4.740 -0.005 0.000 0.188 610 N C 1.839 177.447 175.510 0.164 0.000 1.024 610 N CA 1.646 54.777 53.050 0.135 0.000 0.852 610 N CB -0.143 38.376 38.487 0.055 0.000 1.003 610 N HN 0.381 nan 8.380 nan 0.000 0.424 611 S N -0.808 114.988 115.700 0.159 0.000 2.383 611 S HA -0.100 4.367 4.470 -0.005 0.000 0.227 611 S C 1.466 176.191 174.600 0.209 0.000 1.026 611 S CA 0.885 59.177 58.200 0.153 0.000 0.981 611 S CB -0.449 62.828 63.200 0.130 0.000 0.818 611 S HN 0.573 nan 8.310 nan 0.000 0.472 612 W N 2.411 123.759 121.300 0.080 0.000 2.354 612 W HA -0.041 4.616 4.660 -0.004 0.000 0.315 612 W C 1.741 178.336 176.519 0.127 0.000 1.206 612 W CA 1.057 58.461 57.345 0.099 0.000 1.290 612 W CB -0.642 28.879 29.460 0.102 0.000 1.152 612 W HN 0.164 nan 8.180 nan 0.000 0.489 613 L N 0.711 122.125 121.223 0.318 0.000 1.990 613 L HA -0.311 4.025 4.340 -0.005 0.000 0.213 613 L C 2.602 179.522 176.870 0.084 0.000 1.072 613 L CA 2.023 56.974 54.840 0.185 0.000 0.755 613 L CB -1.086 41.255 42.059 0.471 0.000 0.889 613 L HN -0.051 nan 8.230 nan 0.000 0.432 614 K N 0.011 120.501 120.400 0.150 0.000 2.059 614 K HA -0.243 4.074 4.320 -0.005 0.000 0.212 614 K C 2.173 178.781 176.600 0.013 0.000 1.050 614 K CA 1.730 58.081 56.287 0.107 0.000 0.927 614 K CB -0.117 32.444 32.500 0.103 0.000 0.714 614 K HN 0.293 nan 8.250 nan 0.000 0.447 615 K N 0.989 121.367 120.400 -0.036 0.000 2.103 615 K HA -0.067 4.250 4.320 -0.005 0.000 0.204 615 K C 0.903 177.396 176.600 -0.177 0.000 1.052 615 K CA 0.494 56.732 56.287 -0.082 0.000 0.945 615 K CB 0.040 32.506 32.500 -0.057 0.000 0.722 615 K HN 0.011 nan 8.250 nan 0.000 0.443 616 K N 1.836 122.027 120.400 -0.349 0.000 2.326 616 K HA -0.025 4.292 4.320 -0.005 0.000 0.275 616 K C 0.564 177.011 176.600 -0.256 0.000 1.018 616 K CA 0.141 56.169 56.287 -0.432 0.000 0.962 616 K CB 0.791 32.762 32.500 -0.882 0.000 0.953 616 K HN -0.103 nan 8.250 nan 0.000 0.475 617 K N 0.837 121.122 120.400 -0.191 0.000 2.007 617 K HA -0.017 4.300 4.320 -0.005 0.000 0.206 617 K C 0.251 176.772 176.600 -0.133 0.000 1.047 617 K CA 0.730 56.940 56.287 -0.127 0.000 0.937 617 K CB 0.094 32.541 32.500 -0.089 0.000 0.718 617 K HN 0.432 nan 8.250 nan 0.000 0.438 618 S N -0.475 115.142 115.700 -0.139 0.000 2.548 618 S HA 0.369 4.835 4.470 -0.005 0.000 0.278 618 S C -1.262 173.281 174.600 -0.094 0.000 1.150 618 S CA -0.846 57.282 58.200 -0.120 0.000 0.907 618 S CB 0.795 63.943 63.200 -0.087 0.000 1.108 618 S HN 0.128 nan 8.310 nan 0.000 0.459 619 I N 2.824 123.358 120.570 -0.061 0.000 2.519 619 I HA 0.216 4.383 4.170 -0.005 0.000 0.287 619 I C 0.324 176.472 176.117 0.050 0.000 1.047 619 I CA -0.480 60.843 61.300 0.037 0.000 1.381 619 I CB 0.708 38.790 38.000 0.136 0.000 1.417 619 I HN 0.641 nan 8.210 nan 0.000 0.540 620 D N 8.271 128.733 120.400 0.104 0.000 2.417 620 D HA 0.050 4.687 4.640 -0.005 0.000 0.250 620 D C -1.445 174.914 176.300 0.099 0.000 1.166 620 D CA -1.572 52.493 54.000 0.108 0.000 0.881 620 D CB 1.035 41.938 40.800 0.172 0.000 1.164 620 D HN 0.206 nan 8.370 nan 0.000 0.467 621 P HA -0.154 nan 4.420 nan 0.000 0.217 621 P C 1.265 178.618 177.300 0.088 0.000 1.148 621 P CA 1.100 64.240 63.100 0.067 0.000 0.828 621 P CB -0.131 31.606 31.700 0.062 0.000 0.783 622 W N 1.707 122.975 121.300 -0.053 0.000 2.381 622 W HA -0.089 4.568 4.660 -0.005 0.000 0.301 622 W C 2.459 178.907 176.519 -0.118 0.000 1.205 622 W CA 1.604 58.903 57.345 -0.077 0.000 1.285 622 W CB -0.562 28.859 29.460 -0.066 0.000 1.133 622 W HN -0.050 nan 8.180 nan 0.000 0.521 623 E N 0.306 120.469 120.200 -0.062 0.000 2.085 623 E HA -0.308 4.039 4.350 -0.005 0.000 0.194 623 E C 2.378 178.601 176.600 -0.629 0.000 0.994 623 E CA 1.845 57.958 56.400 -0.478 0.000 0.801 623 E CB -0.323 29.287 29.700 -0.150 0.000 0.743 623 E HN 0.286 nan 8.360 nan 0.000 0.453 624 R N 0.902 121.248 120.500 -0.258 0.000 2.070 624 R HA -0.195 4.142 4.340 -0.005 0.000 0.233 624 R C 2.442 178.719 176.300 -0.038 0.000 1.137 624 R CA 2.030 58.081 56.100 -0.081 0.000 0.945 624 R CB -0.235 30.075 30.300 0.017 0.000 0.845 624 R HN -0.006 nan 8.270 nan 0.000 0.430 625 K N -0.133 120.193 120.400 -0.122 0.000 2.103 625 K HA -0.149 4.168 4.320 -0.005 0.000 0.207 625 K C 2.140 178.609 176.600 -0.217 0.000 1.048 625 K CA 1.801 57.961 56.287 -0.212 0.000 0.930 625 K CB -0.204 32.010 32.500 -0.476 0.000 0.716 625 K HN 0.169 nan 8.250 nan 0.000 0.444 626 S N -0.518 114.915 115.700 -0.446 0.000 2.368 626 S HA -0.125 4.342 4.470 -0.005 0.000 0.224 626 S C 1.837 176.345 174.600 -0.153 0.000 1.029 626 S CA 0.776 58.700 58.200 -0.460 0.000 0.988 626 S CB -0.337 62.312 63.200 -0.919 0.000 0.838 626 S HN 0.395 nan 8.310 nan 0.000 0.462 627 Y N 0.835 121.003 120.300 -0.220 0.000 2.224 627 Y HA -0.084 4.463 4.550 -0.004 0.000 0.289 627 Y C 2.183 178.032 175.900 -0.086 0.000 1.146 627 Y CA 0.186 58.188 58.100 -0.164 0.000 1.182 627 Y CB -1.255 37.119 38.460 -0.143 0.000 0.983 627 Y HN 0.530 nan 8.280 nan 0.000 0.524 628 W N 1.528 122.819 121.300 -0.015 0.000 2.358 628 W HA -0.250 4.407 4.660 -0.004 0.000 0.303 628 W C 1.673 178.158 176.519 -0.056 0.000 1.208 628 W CA 1.860 59.189 57.345 -0.025 0.000 1.274 628 W CB -0.045 29.469 29.460 0.090 0.000 1.138 628 W HN 0.108 nan 8.180 nan 0.000 0.515 629 K N 0.310 120.654 120.400 -0.093 0.000 2.057 629 K HA -0.190 4.127 4.320 -0.005 0.000 0.207 629 K C 1.659 178.138 176.600 -0.201 0.000 1.049 629 K CA 1.968 58.139 56.287 -0.193 0.000 0.931 629 K CB -0.537 31.895 32.500 -0.114 0.000 0.714 629 K HN 0.304 nan 8.250 nan 0.000 0.440 630 N N 0.695 119.311 118.700 -0.141 0.000 2.069 630 N HA -0.158 4.579 4.740 -0.005 0.000 0.191 630 N C 1.906 177.324 175.510 -0.154 0.000 1.031 630 N CA 1.383 54.365 53.050 -0.114 0.000 0.852 630 N CB -0.109 38.328 38.487 -0.084 0.000 1.018 630 N HN 0.106 nan 8.380 nan 0.000 0.423 631 M N 0.615 120.040 119.600 -0.291 0.000 2.108 631 M HA -0.156 4.321 4.480 -0.005 0.000 0.261 631 M C 2.014 178.133 176.300 -0.302 0.000 1.066 631 M CA 1.378 56.458 55.300 -0.367 0.000 1.107 631 M CB -0.340 31.884 32.600 -0.627 0.000 1.356 631 M HN 0.193 nan 8.290 nan 0.000 0.406 632 L N -0.406 120.524 121.223 -0.487 0.000 2.017 632 L HA -0.225 4.112 4.340 -0.005 0.000 0.208 632 L C 2.510 179.267 176.870 -0.187 0.000 1.073 632 L CA 1.478 56.066 54.840 -0.421 0.000 0.745 632 L CB -0.754 40.986 42.059 -0.533 0.000 0.894 632 L HN 0.390 nan 8.230 nan 0.000 0.432 633 E N 0.174 120.292 120.200 -0.137 0.000 2.085 633 E HA -0.272 4.075 4.350 -0.005 0.000 0.194 633 E C 2.148 178.756 176.600 0.014 0.000 0.994 633 E CA 1.421 57.806 56.400 -0.025 0.000 0.801 633 E CB 0.037 29.721 29.700 -0.025 0.000 0.743 633 E HN 0.482 nan 8.360 nan 0.000 0.453 634 A N 0.294 123.115 122.820 0.002 0.000 1.854 634 A HA -0.103 4.213 4.320 -0.005 0.000 0.214 634 A C 2.398 179.956 177.584 -0.045 0.000 1.192 634 A CA 1.258 53.309 52.037 0.023 0.000 0.611 634 A CB -0.634 18.433 19.000 0.111 0.000 0.832 634 A HN 0.213 nan 8.150 nan 0.000 0.442 635 V N -0.204 119.670 119.914 -0.066 0.000 2.407 635 V HA -0.261 3.855 4.120 -0.005 0.000 0.248 635 V C 2.486 178.342 176.094 -0.398 0.000 1.055 635 V CA 2.478 64.647 62.300 -0.219 0.000 1.049 635 V CB -0.998 30.704 31.823 -0.202 0.000 0.662 635 V HN 0.834 nan 8.190 nan 0.000 0.455 636 H N 0.764 119.647 119.070 -0.312 0.000 2.353 636 H HA -0.149 4.404 4.556 -0.005 0.000 0.300 636 H C 2.309 177.574 175.328 -0.104 0.000 1.090 636 H CA 2.344 58.268 56.048 -0.207 0.000 1.327 636 H CB -0.379 29.317 29.762 -0.109 0.000 1.383 636 H HN 0.393 nan 8.280 nan 0.000 0.508 637 T N 1.509 115.961 114.554 -0.169 0.000 2.708 637 T HA -0.135 4.212 4.350 -0.005 0.000 0.266 637 T C 2.205 176.780 174.700 -0.209 0.000 1.037 637 T CA 1.839 63.831 62.100 -0.180 0.000 1.146 637 T CB -0.425 68.377 68.868 -0.110 0.000 0.865 637 T HN 0.628 nan 8.240 nan 0.000 0.435 638 I N -0.557 119.835 120.570 -0.297 0.000 2.315 638 I HA -0.157 4.010 4.170 -0.005 0.000 0.248 638 I C 2.342 178.389 176.117 -0.117 0.000 1.117 638 I CA 1.602 62.670 61.300 -0.386 0.000 1.404 638 I CB -0.776 36.892 38.000 -0.554 0.000 1.071 638 I HN 0.329 nan 8.210 nan 0.000 0.419 639 H N 1.087 120.055 119.070 -0.170 0.000 2.352 639 H HA -0.130 4.423 4.556 -0.005 0.000 0.299 639 H C 1.852 177.107 175.328 -0.122 0.000 1.097 639 H CA 1.409 57.387 56.048 -0.116 0.000 1.311 639 H CB -0.043 29.686 29.762 -0.055 0.000 1.377 639 H HN 0.528 nan 8.280 nan 0.000 0.504 640 Q N 0.318 120.103 119.800 -0.025 0.000 2.541 640 Q HA -0.108 4.229 4.340 -0.005 0.000 0.215 640 Q C 0.249 176.157 176.000 -0.153 0.000 0.977 640 Q CA 0.747 56.490 55.803 -0.101 0.000 0.934 640 Q CB 0.220 28.845 28.738 -0.189 0.000 0.988 640 Q HN 0.637 nan 8.270 nan 0.000 0.521 641 H N -1.916 117.056 119.070 -0.163 0.000 2.575 641 H HA 0.251 4.804 4.556 -0.005 0.000 0.256 641 H C 0.743 175.990 175.328 -0.136 0.000 1.162 641 H CA 0.319 56.288 56.048 -0.132 0.000 0.969 641 H CB 1.000 30.672 29.762 -0.149 0.000 1.796 641 H HN 0.264 nan 8.280 nan 0.000 0.607 642 G N 0.864 109.634 108.800 -0.051 0.000 2.148 642 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.254 642 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.254 642 G C 0.099 174.919 174.900 -0.133 0.000 0.981 642 G CA 0.158 45.211 45.100 -0.079 0.000 0.670 642 G HN 0.393 nan 8.290 nan 0.000 0.528 643 I N 1.091 121.555 120.570 -0.176 0.000 2.304 643 I HA 0.394 4.561 4.170 -0.005 0.000 0.291 643 I C 0.345 176.421 176.117 -0.068 0.000 1.018 643 I CA -0.903 60.267 61.300 -0.217 0.000 1.260 643 I CB 1.663 39.413 38.000 -0.418 0.000 1.390 643 I HN -0.136 nan 8.210 nan 0.000 0.475 644 V N 6.241 126.117 119.914 -0.064 0.000 2.407 644 V HA 0.101 4.218 4.120 -0.005 0.000 0.278 644 V C 1.084 177.215 176.094 0.063 0.000 1.037 644 V CA -0.363 61.948 62.300 0.018 0.000 0.900 644 V CB 1.293 33.089 31.823 -0.044 0.000 0.983 644 V HN 0.723 nan 8.190 nan 0.000 0.459 645 H N 4.157 123.264 119.070 0.062 0.000 2.276 645 H HA -0.117 4.436 4.556 -0.005 0.000 0.301 645 H C 1.935 177.285 175.328 0.036 0.000 1.073 645 H CA 2.158 58.230 56.048 0.041 0.000 1.311 645 H CB 0.369 30.158 29.762 0.044 0.000 1.379 645 H HN 1.015 nan 8.280 nan 0.000 0.494 646 S N -0.485 115.387 115.700 0.287 0.000 3.084 646 S HA -0.247 4.220 4.470 -0.005 0.000 0.277 646 S C 0.089 174.815 174.600 0.210 0.000 1.295 646 S CA 1.736 60.047 58.200 0.185 0.000 1.170 646 S CB -2.081 61.169 63.200 0.082 0.000 1.412 646 S HN 0.661 nan 8.310 nan 0.000 0.669 647 D N 0.105 120.723 120.400 0.363 0.000 3.453 647 D HA 0.396 5.033 4.640 -0.005 0.000 0.312 647 D C -0.415 175.932 176.300 0.078 0.000 1.349 647 D CA -0.399 53.741 54.000 0.232 0.000 0.739 647 D CB 0.067 40.987 40.800 0.200 0.000 1.312 647 D HN 0.571 nan 8.370 nan 0.000 0.628 648 L N 1.731 122.911 121.223 -0.072 0.000 2.313 648 L HA 0.428 4.765 4.340 -0.005 0.000 0.282 648 L C 0.186 176.918 176.870 -0.231 0.000 1.092 648 L CA 0.194 54.864 54.840 -0.283 0.000 0.831 648 L CB 0.718 42.690 42.059 -0.146 0.000 1.159 648 L HN -0.012 nan 8.230 nan 0.000 0.442 649 K N 3.889 124.101 120.400 -0.314 0.000 2.443 649 K HA 0.427 4.744 4.320 -0.005 0.000 0.251 649 K C -2.008 174.458 176.600 -0.222 0.000 0.972 649 K CA -1.707 54.254 56.287 -0.542 0.000 0.833 649 K CB 1.489 33.711 32.500 -0.464 0.000 1.317 649 K HN 0.029 nan 8.250 nan 0.000 0.441 650 P HA -0.296 nan 4.420 nan 0.000 0.217 650 P C 0.927 178.269 177.300 0.071 0.000 1.151 650 P CA 1.654 64.784 63.100 0.051 0.000 0.849 650 P CB 0.041 31.759 31.700 0.029 0.000 0.787 651 A N -0.486 122.313 122.820 -0.035 0.000 2.032 651 A HA -0.256 4.061 4.320 -0.005 0.000 0.221 651 A C 1.790 179.333 177.584 -0.067 0.000 1.165 651 A CA 2.105 54.121 52.037 -0.035 0.000 0.645 651 A CB -1.750 17.215 19.000 -0.059 0.000 0.807 651 A HN 0.274 nan 8.150 nan 0.000 0.453 652 N N -1.794 116.824 118.700 -0.136 0.000 2.521 652 N HA 0.199 4.935 4.740 -0.005 0.000 0.188 652 N C -0.709 174.485 175.510 -0.527 0.000 1.146 652 N CA 0.249 53.109 53.050 -0.317 0.000 0.893 652 N CB 0.019 38.222 38.487 -0.474 0.000 0.975 652 N HN 0.453 nan 8.380 nan 0.000 0.451 653 F N 0.059 119.946 119.950 -0.105 0.000 2.532 653 F HA 0.483 5.008 4.527 -0.004 0.000 0.321 653 F C -0.370 175.356 175.800 -0.124 0.000 1.089 653 F CA -1.117 56.812 58.000 -0.119 0.000 0.926 653 F CB 1.428 40.341 39.000 -0.146 0.000 1.168 653 F HN -0.224 nan 8.300 nan 0.000 0.459 654 L N 4.106 125.360 121.223 0.052 0.000 2.333 654 L HA 0.585 4.922 4.340 -0.005 0.000 0.280 654 L C -0.782 176.040 176.870 -0.080 0.000 1.004 654 L CA -0.343 54.483 54.840 -0.023 0.000 0.820 654 L CB 1.242 43.284 42.059 -0.028 0.000 1.247 654 L HN 0.462 nan 8.230 nan 0.000 0.416 655 I N 5.972 126.459 120.570 -0.138 0.000 2.363 655 I HA 0.216 4.383 4.170 -0.005 0.000 0.292 655 I C -0.709 175.352 176.117 -0.093 0.000 1.075 655 I CA -0.259 60.922 61.300 -0.199 0.000 1.333 655 I CB 0.575 38.399 38.000 -0.294 0.000 1.415 655 I HN 0.246 nan 8.210 nan 0.000 0.502 656 V N 5.773 125.648 119.914 -0.065 0.000 2.376 656 V HA 0.233 4.350 4.120 -0.005 0.000 0.287 656 V C -0.258 175.832 176.094 -0.007 0.000 1.015 656 V CA -0.675 61.612 62.300 -0.022 0.000 0.834 656 V CB 1.220 33.041 31.823 -0.004 0.000 1.001 656 V HN 0.790 nan 8.190 nan 0.000 0.428 657 D N 3.692 124.095 120.400 0.004 0.000 2.699 657 D HA -0.165 4.472 4.640 -0.005 0.000 0.239 657 D C 1.136 177.457 176.300 0.034 0.000 1.136 657 D CA 1.452 55.465 54.000 0.022 0.000 0.668 657 D CB -1.028 39.787 40.800 0.025 0.000 1.060 657 D HN 1.502 nan 8.370 nan 0.000 0.429 658 G N 0.191 109.008 108.800 0.030 0.000 2.350 658 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.298 658 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.298 658 G C 0.060 175.015 174.900 0.091 0.000 1.037 658 G CA 0.831 45.971 45.100 0.067 0.000 1.074 658 G HN 0.611 nan 8.290 nan 0.000 0.511 659 M N -0.068 119.544 119.600 0.019 0.000 2.307 659 M HA 0.465 4.942 4.480 -0.005 0.000 0.279 659 M C -0.704 175.526 176.300 -0.117 0.000 1.080 659 M CA -0.805 54.493 55.300 -0.003 0.000 0.964 659 M CB 1.075 33.681 32.600 0.010 0.000 1.825 659 M HN 0.073 nan 8.290 nan 0.000 0.489 660 L N 5.068 126.173 121.223 -0.198 0.000 2.367 660 L HA 0.414 4.751 4.340 -0.005 0.000 0.275 660 L C -0.261 176.602 176.870 -0.013 0.000 1.129 660 L CA 0.028 54.739 54.840 -0.215 0.000 0.839 660 L CB 0.608 42.444 42.059 -0.372 0.000 1.133 660 L HN 0.664 nan 8.230 nan 0.000 0.453 661 K N 3.596 124.034 120.400 0.063 0.000 2.427 661 K HA 0.403 4.720 4.320 -0.005 0.000 0.252 661 K C -1.115 175.545 176.600 0.099 0.000 0.931 661 K CA -1.095 55.246 56.287 0.090 0.000 0.793 661 K CB 2.845 35.361 32.500 0.027 0.000 1.211 661 K HN 0.242 nan 8.250 nan 0.000 0.426 662 L N 5.016 126.269 121.223 0.049 0.000 2.418 662 L HA 0.144 4.481 4.340 -0.005 0.000 0.274 662 L C 0.970 177.748 176.870 -0.152 0.000 1.135 662 L CA 0.338 55.059 54.840 -0.198 0.000 0.870 662 L CB 0.241 42.247 42.059 -0.088 0.000 1.154 662 L HN 0.795 nan 8.230 nan 0.000 0.462 663 I N 0.438 120.866 120.570 -0.237 0.000 2.585 663 I HA 0.226 4.393 4.170 -0.005 0.000 0.254 663 I C -0.215 175.732 176.117 -0.283 0.000 1.129 663 I CA 0.291 61.469 61.300 -0.203 0.000 1.455 663 I CB -0.030 37.870 38.000 -0.167 0.000 1.111 663 I HN 0.653 nan 8.210 nan 0.000 0.433 664 D N -0.781 119.467 120.400 -0.253 0.000 2.523 664 D HA 0.350 4.987 4.640 -0.005 0.000 0.236 664 D C -0.377 175.885 176.300 -0.065 0.000 1.094 664 D CA -0.719 53.095 54.000 -0.311 0.000 0.942 664 D CB 0.834 41.512 40.800 -0.203 0.000 1.447 664 D HN -0.027 nan 8.370 nan 0.000 0.479 665 F N -0.281 119.583 119.950 -0.144 0.000 2.653 665 F HA 0.454 4.978 4.527 -0.006 0.000 0.304 665 F C 1.920 177.381 175.800 -0.565 0.000 1.092 665 F CA -0.551 57.323 58.000 -0.211 0.000 1.279 665 F CB 0.017 38.905 39.000 -0.187 0.000 1.044 665 F HN 0.785 nan 8.300 nan 0.000 0.564 666 G N 0.816 109.299 108.800 -0.528 0.000 2.168 666 G HA2 -0.332 3.624 3.960 -0.005 0.000 0.257 666 G HA3 -0.332 3.624 3.960 -0.005 0.000 0.257 666 G C 1.184 175.925 174.900 -0.264 0.000 0.997 666 G CA 0.847 45.582 45.100 -0.609 0.000 0.708 666 G HN 0.435 nan 8.290 nan 0.000 0.520 667 I N -0.018 120.465 120.570 -0.144 0.000 2.296 667 I HA 0.086 4.253 4.170 -0.005 0.000 0.242 667 I C 2.992 179.098 176.117 -0.017 0.000 1.087 667 I CA 1.345 62.612 61.300 -0.055 0.000 1.393 667 I CB -0.483 37.525 38.000 0.013 0.000 1.093 667 I HN 0.241 nan 8.210 nan 0.000 0.421 668 A N 0.262 123.075 122.820 -0.012 0.000 1.929 668 A HA -0.093 4.224 4.320 -0.005 0.000 0.216 668 A C 1.227 178.869 177.584 0.098 0.000 1.176 668 A CA 1.063 53.151 52.037 0.086 0.000 0.628 668 A CB -0.686 18.305 19.000 -0.016 0.000 0.816 668 A HN 0.352 nan 8.150 nan 0.000 0.444 669 N N 1.274 119.967 118.700 -0.011 0.000 2.819 669 N HA 0.152 4.888 4.740 -0.005 0.000 0.284 669 N C 0.008 175.523 175.510 0.009 0.000 1.196 669 N CA 0.090 53.135 53.050 -0.009 0.000 1.114 669 N CB 0.360 38.813 38.487 -0.056 0.000 1.437 669 N HN 0.258 nan 8.380 nan 0.000 0.518 670 Q N 0.915 120.741 119.800 0.044 0.000 2.157 670 Q HA 0.288 4.625 4.340 -0.005 0.000 0.229 670 Q C -0.239 175.777 176.000 0.027 0.000 0.827 670 Q CA 0.070 55.885 55.803 0.018 0.000 1.055 670 Q CB 0.702 29.440 28.738 0.000 0.000 1.157 670 Q HN 0.457 nan 8.270 nan 0.000 0.482 682 S N 0.917 116.621 115.700 0.008 0.000 2.598 682 S HA 0.311 4.777 4.470 -0.005 0.000 0.267 682 S C 0.587 175.191 174.600 0.007 0.000 1.189 682 S CA -0.260 57.946 58.200 0.009 0.000 1.010 682 S CB 0.641 63.848 63.200 0.012 0.000 1.084 682 S HN 0.673 nan 8.310 nan 0.000 0.541 683 Q N -1.126 118.678 119.800 0.007 0.000 2.493 683 Q HA -0.159 4.178 4.340 -0.005 0.000 0.260 683 Q C -1.584 174.423 176.000 0.013 0.000 0.905 683 Q CA 0.261 56.070 55.803 0.009 0.000 1.140 683 Q CB -1.404 27.340 28.738 0.010 0.000 1.435 683 Q HN 0.341 nan 8.270 nan 0.000 0.581 684 V N -0.535 119.387 119.914 0.013 0.000 2.752 684 V HA 0.859 4.976 4.120 -0.005 0.000 0.302 684 V C 0.534 176.638 176.094 0.017 0.000 1.133 684 V CA 0.055 62.366 62.300 0.019 0.000 0.919 684 V CB 1.619 33.453 31.823 0.019 0.000 1.026 684 V HN 0.430 nan 8.190 nan 0.000 0.429 685 G N 2.747 111.563 108.800 0.026 0.000 2.600 685 G HA2 0.620 4.577 3.960 -0.005 0.000 0.103 685 G HA3 0.620 4.577 3.960 -0.005 0.000 0.103 685 G C 0.330 175.269 174.900 0.065 0.000 1.090 685 G CA 0.334 45.458 45.100 0.040 0.000 1.090 685 G HN 2.049 nan 8.290 nan 0.000 0.500 686 A N -1.779 121.107 122.820 0.110 0.000 2.860 686 A HA -0.080 4.237 4.320 -0.005 0.000 0.267 686 A C 1.916 179.629 177.584 0.215 0.000 1.421 686 A CA 1.788 53.953 52.037 0.213 0.000 0.831 686 A CB -1.984 17.093 19.000 0.129 0.000 1.041 686 A HN 2.186 nan 8.150 nan 0.000 0.623 687 V N 0.251 120.235 119.914 0.117 0.000 2.809 687 V HA -0.178 3.939 4.120 -0.005 0.000 0.256 687 V C 2.079 178.210 176.094 0.061 0.000 1.080 687 V CA 2.358 64.697 62.300 0.066 0.000 1.102 687 V CB -0.650 31.176 31.823 0.006 0.000 0.705 687 V HN 0.748 nan 8.190 nan 0.000 0.475 688 N N 0.027 118.757 118.700 0.049 0.000 2.205 688 N HA -0.195 4.542 4.740 -0.005 0.000 0.186 688 N C 1.313 176.775 175.510 -0.079 0.000 1.015 688 N CA 1.963 54.968 53.050 -0.075 0.000 0.862 688 N CB -0.323 37.999 38.487 -0.275 0.000 0.986 688 N HN 0.664 nan 8.380 nan 0.000 0.429 689 Y N 0.260 120.649 120.300 0.150 0.000 2.466 689 Y HA 0.238 4.784 4.550 -0.006 0.000 0.272 689 Y C 1.045 177.125 175.900 0.299 0.000 1.169 689 Y CA -0.415 57.822 58.100 0.229 0.000 1.285 689 Y CB -0.036 38.515 38.460 0.151 0.000 1.078 689 Y HN -0.019 nan 8.280 nan 0.000 0.523 690 M N 3.972 123.735 119.600 0.272 0.000 2.188 690 M HA 0.224 4.701 4.480 -0.005 0.000 0.354 690 M C -2.518 173.711 176.300 -0.119 0.000 1.342 690 M CA -1.938 53.417 55.300 0.092 0.000 1.117 690 M CB 0.709 33.305 32.600 -0.006 0.000 1.670 690 M HN -0.172 nan 8.290 nan 0.000 0.466 691 P HA 0.229 nan 4.420 nan 0.000 0.277 691 P C -2.574 174.274 177.300 -0.753 0.000 1.240 691 P CA -1.299 61.142 63.100 -1.099 0.000 0.798 691 P CB 0.175 31.500 31.700 -0.625 0.000 0.979 692 P HA -0.167 nan 4.420 nan 0.000 0.217 692 P C 1.319 178.431 177.300 -0.315 0.000 1.150 692 P CA 1.616 64.407 63.100 -0.514 0.000 0.832 692 P CB -0.081 31.334 31.700 -0.475 0.000 0.787 693 E N 0.822 120.850 120.200 -0.287 0.000 2.268 693 E HA -0.120 4.227 4.350 -0.005 0.000 0.195 693 E C 1.837 178.355 176.600 -0.137 0.000 0.995 693 E CA 1.321 57.621 56.400 -0.167 0.000 0.836 693 E CB -1.091 28.536 29.700 -0.122 0.000 0.763 693 E HN 0.172 nan 8.360 nan 0.000 0.491 694 A N 1.412 124.136 122.820 -0.160 0.000 2.014 694 A HA 0.014 4.331 4.320 -0.005 0.000 0.218 694 A C 2.304 179.821 177.584 -0.112 0.000 1.163 694 A CA 0.935 52.903 52.037 -0.116 0.000 0.652 694 A CB -0.425 18.511 19.000 -0.107 0.000 0.808 694 A HN 0.258 nan 8.150 nan 0.000 0.449 695 I N -0.969 119.516 120.570 -0.143 0.000 2.400 695 I HA -0.149 4.018 4.170 -0.005 0.000 0.248 695 I C 2.300 178.357 176.117 -0.099 0.000 1.109 695 I CA 1.036 62.259 61.300 -0.129 0.000 1.425 695 I CB -0.247 37.653 38.000 -0.166 0.000 1.094 695 I HN 0.181 nan 8.210 nan 0.000 0.425 696 K N 0.441 120.781 120.400 -0.099 0.000 2.097 696 K HA -0.186 4.131 4.320 -0.005 0.000 0.206 696 K C 0.581 177.149 176.600 -0.054 0.000 1.049 696 K CA 1.067 57.313 56.287 -0.068 0.000 0.933 696 K CB -0.273 32.187 32.500 -0.066 0.000 0.717 696 K HN 0.141 nan 8.250 nan 0.000 0.442 697 D N 0.892 121.256 120.400 -0.060 0.000 2.508 697 D HA 0.059 4.696 4.640 -0.005 0.000 0.224 697 D C -0.431 175.842 176.300 -0.046 0.000 1.171 697 D CA 0.229 54.201 54.000 -0.048 0.000 1.006 697 D CB 0.213 40.984 40.800 -0.048 0.000 1.073 697 D HN -0.110 nan 8.370 nan 0.000 0.513 712 S N 4.124 119.804 115.700 -0.032 0.000 2.751 712 S HA 0.769 5.236 4.470 -0.005 0.000 0.310 712 S C -2.318 172.236 174.600 -0.077 0.000 1.128 712 S CA -1.466 56.700 58.200 -0.057 0.000 0.931 712 S CB 2.086 65.262 63.200 -0.040 0.000 1.177 712 S HN 0.554 nan 8.310 nan 0.000 0.530 713 P HA -0.077 nan 4.420 nan 0.000 0.218 713 P C 0.958 178.269 177.300 0.018 0.000 1.146 713 P CA 1.167 64.081 63.100 -0.311 0.000 0.813 713 P CB 0.049 31.466 31.700 -0.471 0.000 0.778 714 K N -0.804 119.628 120.400 0.054 0.000 2.211 714 K HA 0.005 4.321 4.320 -0.005 0.000 0.203 714 K C 2.061 178.773 176.600 0.187 0.000 1.050 714 K CA 0.958 57.328 56.287 0.137 0.000 0.945 714 K CB -0.775 31.791 32.500 0.111 0.000 0.732 714 K HN 0.157 nan 8.250 nan 0.000 0.451 715 S N 1.877 117.657 115.700 0.133 0.000 2.370 715 S HA -0.147 4.319 4.470 -0.005 0.000 0.226 715 S C 1.397 176.146 174.600 0.249 0.000 1.033 715 S CA 1.510 59.802 58.200 0.152 0.000 1.011 715 S CB -0.199 63.049 63.200 0.079 0.000 0.852 715 S HN 0.282 nan 8.310 nan 0.000 0.457 716 D N 0.889 121.439 120.400 0.249 0.000 2.178 716 D HA -0.035 4.602 4.640 -0.005 0.000 0.202 716 D C 1.993 178.469 176.300 0.293 0.000 0.974 716 D CA 0.547 54.718 54.000 0.284 0.000 0.841 716 D CB -0.418 40.602 40.800 0.367 0.000 0.953 716 D HN 0.197 nan 8.370 nan 0.000 0.478 717 V N 0.863 120.960 119.914 0.305 0.000 2.295 717 V HA -0.207 3.910 4.120 -0.005 0.000 0.246 717 V C 2.214 178.512 176.094 0.340 0.000 1.049 717 V CA 1.391 63.868 62.300 0.295 0.000 1.024 717 V CB -0.548 31.436 31.823 0.268 0.000 0.648 717 V HN 0.401 nan 8.190 nan 0.000 0.447 718 W N 1.277 122.688 121.300 0.185 0.000 2.317 718 W HA -0.256 4.401 4.660 -0.004 0.000 0.318 718 W C 2.517 179.167 176.519 0.218 0.000 1.227 718 W CA 2.454 59.910 57.345 0.185 0.000 1.269 718 W CB -0.590 28.958 29.460 0.148 0.000 1.155 718 W HN 0.351 nan 8.180 nan 0.000 0.484 719 S N 1.372 117.382 115.700 0.516 0.000 2.368 719 S HA -0.196 4.271 4.470 -0.005 0.000 0.225 719 S C 1.986 176.798 174.600 0.354 0.000 1.030 719 S CA 1.672 60.144 58.200 0.453 0.000 0.999 719 S CB -0.818 62.607 63.200 0.376 0.000 0.844 719 S HN 0.270 nan 8.310 nan 0.000 0.459 720 L N 1.145 122.556 121.223 0.313 0.000 2.083 720 L HA -0.086 4.251 4.340 -0.005 0.000 0.209 720 L C 2.753 179.874 176.870 0.418 0.000 1.083 720 L CA 1.187 56.242 54.840 0.358 0.000 0.752 720 L CB -1.049 41.184 42.059 0.290 0.000 0.899 720 L HN 0.438 nan 8.230 nan 0.000 0.433 721 G N -1.074 107.890 108.800 0.274 0.000 2.432 721 G HA2 -0.231 3.725 3.960 -0.005 0.000 0.219 721 G HA3 -0.231 3.725 3.960 -0.005 0.000 0.219 721 G C 1.545 176.467 174.900 0.036 0.000 1.135 721 G CA 0.930 46.085 45.100 0.090 0.000 0.767 721 G HN 0.427 nan 8.290 nan 0.000 0.550 722 C N 0.242 119.562 119.300 0.034 0.000 2.450 722 C HA 0.183 4.640 4.460 -0.005 0.000 0.279 722 C C 2.780 177.934 174.990 0.274 0.000 1.335 722 C CA 0.069 59.110 59.018 0.039 0.000 1.749 722 C CB -0.831 26.884 27.740 -0.041 0.000 1.963 722 C HN 0.469 nan 8.230 nan 0.000 0.501 723 I N 0.390 121.203 120.570 0.404 0.000 2.315 723 I HA -0.170 3.997 4.170 -0.005 0.000 0.248 723 I C 2.463 178.776 176.117 0.327 0.000 1.117 723 I CA 1.166 62.719 61.300 0.422 0.000 1.404 723 I CB -0.432 37.757 38.000 0.315 0.000 1.071 723 I HN 0.261 nan 8.210 nan 0.000 0.419 724 L N 0.031 121.376 121.223 0.204 0.000 2.044 724 L HA -0.219 4.118 4.340 -0.005 0.000 0.205 724 L C 2.507 179.374 176.870 -0.006 0.000 1.075 724 L CA 1.729 56.559 54.840 -0.017 0.000 0.747 724 L CB -0.853 40.930 42.059 -0.461 0.000 0.903 724 L HN 0.142 nan 8.230 nan 0.000 0.435 725 Y N -1.208 119.057 120.300 -0.057 0.000 2.139 725 Y HA -0.387 4.160 4.550 -0.004 0.000 0.282 725 Y C 2.513 178.451 175.900 0.063 0.000 1.179 725 Y CA 2.309 60.407 58.100 -0.004 0.000 1.161 725 Y CB -0.609 37.846 38.460 -0.008 0.000 0.970 725 Y HN 0.391 nan 8.280 nan 0.000 0.511 726 Y N -0.309 120.135 120.300 0.241 0.000 2.200 726 Y HA -0.272 4.277 4.550 -0.003 0.000 0.290 726 Y C 2.300 178.258 175.900 0.098 0.000 1.137 726 Y CA 2.062 60.273 58.100 0.186 0.000 1.163 726 Y CB -0.402 38.180 38.460 0.203 0.000 0.988 726 Y HN 0.126 nan 8.280 nan 0.000 0.518 727 M N -1.199 118.483 119.600 0.137 0.000 2.296 727 M HA -0.164 4.313 4.480 -0.005 0.000 0.265 727 M C 1.709 177.930 176.300 -0.132 0.000 1.064 727 M CA 1.678 56.999 55.300 0.034 0.000 1.109 727 M CB -0.249 32.435 32.600 0.141 0.000 1.396 727 M HN 0.190 nan 8.290 nan 0.000 0.430 728 T N -0.821 113.581 114.554 -0.255 0.000 2.739 728 T HA -0.066 4.281 4.350 -0.005 0.000 0.249 728 T C 1.030 175.413 174.700 -0.528 0.000 1.050 728 T CA 1.160 62.952 62.100 -0.514 0.000 1.165 728 T CB -0.256 68.088 68.868 -0.874 0.000 0.872 728 T HN 0.274 nan 8.240 nan 0.000 0.411 729 Y N 0.783 120.911 120.300 -0.287 0.000 2.457 729 Y HA 0.419 4.965 4.550 -0.006 0.000 0.263 729 Y C 1.895 177.676 175.900 -0.197 0.000 1.164 729 Y CA -0.323 57.620 58.100 -0.262 0.000 1.274 729 Y CB -0.241 37.988 38.460 -0.385 0.000 1.097 729 Y HN 0.459 nan 8.280 nan 0.000 0.523 730 G N 0.659 109.352 108.800 -0.178 0.000 2.205 730 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.261 730 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.261 730 G C 0.298 174.987 174.900 -0.352 0.000 0.980 730 G CA 0.638 45.528 45.100 -0.351 0.000 0.632 730 G HN 0.488 nan 8.290 nan 0.000 0.533 731 K N -0.719 119.673 120.400 -0.013 0.000 2.495 731 K HA 0.738 5.055 4.320 -0.005 0.000 0.268 731 K C -0.095 176.763 176.600 0.431 0.000 1.008 731 K CA -0.340 56.111 56.287 0.273 0.000 0.882 731 K CB 1.122 33.717 32.500 0.158 0.000 1.443 731 K HN 0.480 nan 8.250 nan 0.000 0.447 732 T N -1.945 112.777 114.554 0.280 0.000 2.913 732 T HA 0.264 4.611 4.350 -0.005 0.000 0.287 732 T C -1.824 172.667 174.700 -0.348 0.000 1.008 732 T CA -1.643 60.426 62.100 -0.051 0.000 1.067 732 T CB 0.968 69.673 68.868 -0.272 0.000 0.996 732 T HN 0.343 nan 8.240 nan 0.000 0.513 733 P HA -0.090 nan 4.420 nan 0.000 0.216 733 P C 0.522 177.316 177.300 -0.844 0.000 1.157 733 P CA 1.473 63.820 63.100 -1.256 0.000 0.880 733 P CB -0.115 30.737 31.700 -1.414 0.000 0.791 734 F N -1.891 117.895 119.950 -0.273 0.000 2.684 734 F HA 0.287 4.812 4.527 -0.004 0.000 0.298 734 F C 2.191 177.927 175.800 -0.107 0.000 1.120 734 F CA -0.285 57.619 58.000 -0.159 0.000 1.332 734 F CB -0.628 38.280 39.000 -0.154 0.000 0.986 734 F HN -0.113 nan 8.300 nan 0.000 0.524 735 Q N 0.734 120.541 119.800 0.011 0.000 2.181 735 Q HA -0.208 4.129 4.340 -0.005 0.000 0.205 735 Q C 1.809 177.836 176.000 0.044 0.000 0.980 735 Q CA 1.618 57.438 55.803 0.028 0.000 0.862 735 Q CB 0.030 28.791 28.738 0.039 0.000 0.905 735 Q HN 0.509 nan 8.270 nan 0.000 0.429 736 Q N -0.192 119.631 119.800 0.037 0.000 2.472 736 Q HA 0.025 4.362 4.340 -0.005 0.000 0.208 736 Q C -0.012 176.020 176.000 0.054 0.000 0.958 736 Q CA 0.239 56.066 55.803 0.040 0.000 0.932 736 Q CB 0.251 29.004 28.738 0.024 0.000 1.007 736 Q HN 0.438 nan 8.270 nan 0.000 0.508 737 I N 1.828 122.444 120.570 0.076 0.000 2.293 737 I HA 0.016 4.183 4.170 -0.005 0.000 0.299 737 I C 1.032 177.178 176.117 0.049 0.000 1.153 737 I CA -0.004 61.342 61.300 0.076 0.000 1.302 737 I CB 0.323 38.383 38.000 0.102 0.000 1.460 737 I HN 0.111 nan 8.210 nan 0.000 0.552 738 I N 3.439 124.032 120.570 0.039 0.000 3.251 738 I HA -0.059 4.108 4.170 -0.005 0.000 0.277 738 I C 1.246 177.375 176.117 0.020 0.000 1.268 738 I CA 0.305 61.622 61.300 0.029 0.000 1.449 738 I CB -0.417 37.600 38.000 0.028 0.000 1.083 738 I HN 0.594 nan 8.210 nan 0.000 0.464 739 N N 1.905 120.618 118.700 0.022 0.000 2.458 739 N HA 0.002 4.739 4.740 -0.005 0.000 0.270 739 N C 0.890 176.397 175.510 -0.005 0.000 1.102 739 N CA 0.148 53.205 53.050 0.013 0.000 0.967 739 N CB 1.272 39.773 38.487 0.022 0.000 1.078 739 N HN 0.124 nan 8.380 nan 0.000 0.471 740 Q N 3.563 123.351 119.800 -0.019 0.000 1.993 740 Q HA -0.114 4.223 4.340 -0.005 0.000 0.202 740 Q C 1.845 177.793 176.000 -0.087 0.000 0.984 740 Q CA 1.464 57.239 55.803 -0.047 0.000 0.837 740 Q CB -0.125 28.587 28.738 -0.042 0.000 0.902 740 Q HN 0.739 nan 8.270 nan 0.000 0.423 741 I N 0.791 121.312 120.570 -0.082 0.000 2.208 741 I HA -0.284 3.882 4.170 -0.005 0.000 0.245 741 I C 2.333 178.362 176.117 -0.146 0.000 1.097 741 I CA 1.041 62.252 61.300 -0.149 0.000 1.363 741 I CB -0.302 37.659 38.000 -0.065 0.000 1.051 741 I HN 0.083 nan 8.210 nan 0.000 0.413 742 S N 0.451 116.149 115.700 -0.004 0.000 2.368 742 S HA -0.241 4.226 4.470 -0.005 0.000 0.225 742 S C 1.955 176.553 174.600 -0.002 0.000 1.030 742 S CA 1.500 59.741 58.200 0.068 0.000 0.999 742 S CB -0.267 62.975 63.200 0.070 0.000 0.844 742 S HN 0.371 nan 8.310 nan 0.000 0.459 743 K N 1.335 121.698 120.400 -0.062 0.000 2.020 743 K HA -0.100 4.217 4.320 -0.005 0.000 0.212 743 K C 2.014 178.454 176.600 -0.267 0.000 1.050 743 K CA 1.336 57.546 56.287 -0.129 0.000 0.929 743 K CB -0.351 32.090 32.500 -0.099 0.000 0.714 743 K HN 0.267 nan 8.250 nan 0.000 0.443 744 L N 0.124 121.190 121.223 -0.261 0.000 2.012 744 L HA -0.228 4.109 4.340 -0.005 0.000 0.210 744 L C 2.690 179.399 176.870 -0.268 0.000 1.073 744 L CA 1.339 55.993 54.840 -0.310 0.000 0.748 744 L CB -1.093 40.779 42.059 -0.313 0.000 0.891 744 L HN 0.397 nan 8.230 nan 0.000 0.431 745 H N 0.156 119.140 119.070 -0.143 0.000 2.353 745 H HA -0.156 4.397 4.556 -0.005 0.000 0.298 745 H C 2.287 177.538 175.328 -0.127 0.000 1.103 745 H CA 1.580 57.567 56.048 -0.102 0.000 1.293 745 H CB -0.248 29.486 29.762 -0.046 0.000 1.372 745 H HN 0.375 nan 8.280 nan 0.000 0.501 746 A N 0.830 123.603 122.820 -0.079 0.000 1.898 746 A HA -0.088 4.229 4.320 -0.005 0.000 0.216 746 A C 2.738 180.038 177.584 -0.473 0.000 1.181 746 A CA 1.127 53.009 52.037 -0.258 0.000 0.620 746 A CB -0.698 18.107 19.000 -0.324 0.000 0.819 746 A HN 0.303 nan 8.150 nan 0.000 0.442 747 I N 0.408 120.525 120.570 -0.755 0.000 2.226 747 I HA -0.241 3.926 4.170 -0.005 0.000 0.245 747 I C 2.351 178.289 176.117 -0.298 0.000 1.100 747 I CA 1.811 62.614 61.300 -0.828 0.000 1.374 747 I CB -0.267 37.279 38.000 -0.758 0.000 1.057 747 I HN 0.573 nan 8.210 nan 0.000 0.413 748 I N -1.806 118.639 120.570 -0.208 0.000 3.419 748 I HA 0.052 4.219 4.170 -0.005 0.000 0.286 748 I C 0.494 176.606 176.117 -0.008 0.000 1.268 748 I CA 0.155 61.392 61.300 -0.105 0.000 1.414 748 I CB -0.311 37.635 38.000 -0.090 0.000 1.074 748 I HN 0.019 nan 8.210 nan 0.000 0.457 749 D N 3.704 124.123 120.400 0.032 0.000 2.336 749 D HA 0.174 4.811 4.640 -0.005 0.000 0.249 749 D C -1.331 175.056 176.300 0.146 0.000 1.213 749 D CA -2.603 51.453 54.000 0.093 0.000 0.870 749 D CB 1.247 42.126 40.800 0.130 0.000 1.076 749 D HN 0.067 nan 8.370 nan 0.000 0.483 750 P HA -0.106 nan 4.420 nan 0.000 0.221 750 P C 0.557 177.942 177.300 0.142 0.000 1.150 750 P CA 0.647 63.825 63.100 0.130 0.000 0.800 750 P CB 0.381 32.135 31.700 0.090 0.000 0.787 751 N N -1.055 117.720 118.700 0.125 0.000 2.494 751 N HA -0.100 4.637 4.740 -0.005 0.000 0.182 751 N C 0.553 176.139 175.510 0.128 0.000 1.076 751 N CA 0.414 53.526 53.050 0.104 0.000 0.908 751 N CB -0.948 37.580 38.487 0.068 0.000 0.967 751 N HN 0.414 nan 8.380 nan 0.000 0.449 752 H N 2.025 121.155 119.070 0.100 0.000 2.944 752 H HA 0.052 4.605 4.556 -0.005 0.000 0.278 752 H C -0.295 175.106 175.328 0.121 0.000 1.083 752 H CA -0.219 55.902 56.048 0.121 0.000 1.479 752 H CB 0.320 30.193 29.762 0.186 0.000 1.486 752 H HN -0.104 nan 8.280 nan 0.000 0.493 753 E N 6.335 126.560 120.200 0.041 0.000 2.129 753 E HA 0.067 4.414 4.350 -0.005 0.000 0.283 753 E C 0.232 176.882 176.600 0.083 0.000 1.080 753 E CA -0.197 56.253 56.400 0.084 0.000 0.867 753 E CB 0.906 30.613 29.700 0.012 0.000 1.056 753 E HN 0.611 nan 8.360 nan 0.000 0.404 754 I N 2.236 122.873 120.570 0.112 0.000 2.556 754 I HA -0.014 4.153 4.170 -0.005 0.000 0.284 754 I C 1.113 177.053 176.117 -0.296 0.000 1.114 754 I CA 0.195 61.397 61.300 -0.164 0.000 1.418 754 I CB 0.422 38.288 38.000 -0.224 0.000 1.394 754 I HN 0.333 nan 8.210 nan 0.000 0.552 755 E N 5.395 125.316 120.200 -0.466 0.000 2.301 755 E HA 0.351 4.697 4.350 -0.005 0.000 0.275 755 E C -1.394 174.747 176.600 -0.766 0.000 1.030 755 E CA -0.440 55.718 56.400 -0.402 0.000 0.852 755 E CB 0.838 30.358 29.700 -0.299 0.000 1.060 755 E HN 0.370 nan 8.360 nan 0.000 0.401 756 F N 4.359 124.191 119.950 -0.196 0.000 2.710 756 F HA 0.281 4.804 4.527 -0.006 0.000 0.345 756 F C -2.184 173.481 175.800 -0.225 0.000 1.362 756 F CA -1.869 55.980 58.000 -0.252 0.000 1.175 756 F CB 1.088 40.053 39.000 -0.059 0.000 1.561 756 F HN 0.274 nan 8.300 nan 0.000 0.593 757 P HA -0.046 nan 4.420 nan 0.000 0.263 757 P C -0.104 177.253 177.300 0.095 0.000 1.175 757 P CA 0.290 63.324 63.100 -0.110 0.000 0.761 757 P CB 0.641 32.223 31.700 -0.196 0.000 0.794 758 D N 2.192 122.627 120.400 0.059 0.000 2.488 758 D HA 0.115 4.752 4.640 -0.005 0.000 0.238 758 D C 0.616 176.956 176.300 0.067 0.000 1.138 758 D CA 0.807 54.843 54.000 0.060 0.000 0.873 758 D CB 0.127 40.944 40.800 0.027 0.000 1.183 758 D HN 0.265 nan 8.370 nan 0.000 0.458 759 I N -1.372 119.222 120.570 0.040 0.000 3.095 759 I HA 0.397 4.564 4.170 -0.005 0.000 0.310 759 I C -2.239 173.870 176.117 -0.014 0.000 1.196 759 I CA -2.222 59.079 61.300 0.002 0.000 0.985 759 I CB 2.149 40.116 38.000 -0.055 0.000 1.250 759 I HN -0.012 nan 8.210 nan 0.000 0.446 760 P HA -0.097 nan 4.420 nan 0.000 0.215 760 P C -0.179 177.117 177.300 -0.007 0.000 1.157 760 P CA 1.365 64.459 63.100 -0.010 0.000 0.868 760 P CB 0.055 31.750 31.700 -0.009 0.000 0.788 761 E N 0.518 120.707 120.200 -0.017 0.000 1.858 761 E HA 0.012 4.359 4.350 -0.005 0.000 0.267 761 E C 0.993 177.577 176.600 -0.028 0.000 1.215 761 E CA -0.224 56.177 56.400 0.001 0.000 0.952 761 E CB 0.222 29.935 29.700 0.023 0.000 1.058 761 E HN 0.060 nan 8.360 nan 0.000 0.407 762 K N 2.004 122.401 120.400 -0.004 0.000 2.211 762 K HA -0.116 4.201 4.320 -0.005 0.000 0.203 762 K C 0.811 177.407 176.600 -0.006 0.000 1.050 762 K CA 0.783 57.063 56.287 -0.012 0.000 0.945 762 K CB 0.093 32.594 32.500 0.001 0.000 0.732 762 K HN 0.398 nan 8.250 nan 0.000 0.451 763 D N 1.193 121.621 120.400 0.046 0.000 2.092 763 D HA -0.169 4.468 4.640 -0.005 0.000 0.193 763 D C 1.915 178.148 176.300 -0.112 0.000 0.994 763 D CA 0.741 54.819 54.000 0.129 0.000 0.828 763 D CB -0.290 40.685 40.800 0.292 0.000 0.963 763 D HN 0.004 nan 8.370 nan 0.000 0.450 764 L N 1.180 122.217 121.223 -0.310 0.000 2.012 764 L HA -0.209 4.128 4.340 -0.005 0.000 0.210 764 L C 2.200 178.786 176.870 -0.472 0.000 1.073 764 L CA 1.757 56.163 54.840 -0.722 0.000 0.748 764 L CB -0.768 40.939 42.059 -0.588 0.000 0.891 764 L HN 0.045 nan 8.230 nan 0.000 0.431 765 Q N -0.733 118.912 119.800 -0.259 0.000 2.062 765 Q HA -0.320 4.017 4.340 -0.005 0.000 0.209 765 Q C 2.026 177.896 176.000 -0.216 0.000 0.996 765 Q CA 2.497 58.204 55.803 -0.160 0.000 0.859 765 Q CB -0.357 28.334 28.738 -0.079 0.000 0.920 765 Q HN 0.669 nan 8.270 nan 0.000 0.415 766 D N -0.574 119.727 120.400 -0.164 0.000 2.117 766 D HA -0.135 4.502 4.640 -0.005 0.000 0.197 766 D C 1.856 178.054 176.300 -0.170 0.000 0.987 766 D CA 1.122 55.055 54.000 -0.112 0.000 0.829 766 D CB 0.049 40.886 40.800 0.063 0.000 0.961 766 D HN 0.023 nan 8.370 nan 0.000 0.460 767 V N 0.464 120.176 119.914 -0.336 0.000 2.287 767 V HA -0.253 3.864 4.120 -0.005 0.000 0.248 767 V C 2.633 178.541 176.094 -0.310 0.000 1.053 767 V CA 1.467 63.486 62.300 -0.468 0.000 1.027 767 V CB -0.539 30.814 31.823 -0.785 0.000 0.646 767 V HN 0.337 nan 8.190 nan 0.000 0.447 768 L N -0.710 120.329 121.223 -0.307 0.000 2.046 768 L HA -0.187 4.150 4.340 -0.005 0.000 0.208 768 L C 2.578 179.412 176.870 -0.060 0.000 1.077 768 L CA 1.653 56.432 54.840 -0.101 0.000 0.747 768 L CB -0.599 41.498 42.059 0.063 0.000 0.896 768 L HN 0.281 nan 8.230 nan 0.000 0.432 769 K N -0.791 119.386 120.400 -0.373 0.000 2.097 769 K HA -0.139 4.178 4.320 -0.005 0.000 0.206 769 K C 2.168 178.657 176.600 -0.185 0.000 1.049 769 K CA 1.420 57.371 56.287 -0.561 0.000 0.933 769 K CB -0.254 31.864 32.500 -0.638 0.000 0.717 769 K HN 0.368 nan 8.250 nan 0.000 0.442 770 C N 0.039 119.276 119.300 -0.105 0.000 2.457 770 C HA -0.064 4.393 4.460 -0.005 0.000 0.278 770 C C 2.780 177.806 174.990 0.059 0.000 1.309 770 C CA 0.106 59.123 59.018 -0.002 0.000 1.735 770 C CB -0.610 27.146 27.740 0.026 0.000 1.992 770 C HN 0.580 nan 8.230 nan 0.000 0.493 771 C N 0.382 119.708 119.300 0.044 0.000 2.446 771 C HA 0.063 4.520 4.460 -0.005 0.000 0.279 771 C C 1.876 176.906 174.990 0.067 0.000 1.366 771 C CA 0.672 59.747 59.018 0.095 0.000 1.763 771 C CB -1.309 26.483 27.740 0.087 0.000 1.929 771 C HN 0.577 nan 8.230 nan 0.000 0.509 772 L N 0.477 121.694 121.223 -0.009 0.000 2.848 772 L HA 0.166 4.502 4.340 -0.005 0.000 0.240 772 L C 0.237 177.256 176.870 0.247 0.000 1.232 772 L CA 0.244 54.980 54.840 -0.174 0.000 1.031 772 L CB -0.500 41.425 42.059 -0.224 0.000 1.338 772 L HN 0.268 nan 8.230 nan 0.000 0.509 773 K N 1.019 121.598 120.400 0.299 0.000 2.312 773 K HA 0.195 4.512 4.320 -0.005 0.000 0.287 773 K C 0.748 177.587 176.600 0.399 0.000 1.062 773 K CA -0.351 56.117 56.287 0.302 0.000 0.934 773 K CB 1.257 33.868 32.500 0.185 0.000 1.027 773 K HN 0.191 nan 8.250 nan 0.000 0.478 774 R N 0.961 121.678 120.500 0.362 0.000 2.096 774 R HA -0.124 4.213 4.340 -0.005 0.000 0.235 774 R C 0.416 176.782 176.300 0.109 0.000 1.127 774 R CA 0.943 57.182 56.100 0.232 0.000 0.968 774 R CB -0.102 30.298 30.300 0.167 0.000 0.861 774 R HN 0.580 nan 8.270 nan 0.000 0.440 775 D N 0.971 121.441 120.400 0.115 0.000 2.338 775 D HA 0.054 4.691 4.640 -0.005 0.000 0.255 775 D C -1.782 174.574 176.300 0.092 0.000 1.237 775 D CA -2.377 51.669 54.000 0.077 0.000 0.883 775 D CB 1.438 42.279 40.800 0.069 0.000 1.087 775 D HN -0.137 nan 8.370 nan 0.000 0.485 776 P HA -0.135 nan 4.420 nan 0.000 0.219 776 P C 1.016 178.363 177.300 0.079 0.000 1.146 776 P CA 1.150 64.300 63.100 0.084 0.000 0.808 776 P CB 0.290 32.019 31.700 0.048 0.000 0.779 777 K N -0.399 120.037 120.400 0.060 0.000 2.026 777 K HA -0.158 4.159 4.320 -0.005 0.000 0.208 777 K C 2.152 178.792 176.600 0.066 0.000 1.048 777 K CA 1.166 57.486 56.287 0.054 0.000 0.929 777 K CB -0.379 32.146 32.500 0.041 0.000 0.713 777 K HN 0.148 nan 8.250 nan 0.000 0.439 778 Q N 0.676 120.519 119.800 0.073 0.000 2.224 778 Q HA -0.075 4.262 4.340 -0.005 0.000 0.203 778 Q C 0.808 176.866 176.000 0.096 0.000 0.970 778 Q CA 0.681 56.531 55.803 0.078 0.000 0.865 778 Q CB -0.206 28.580 28.738 0.080 0.000 0.922 778 Q HN 0.223 nan 8.270 nan 0.000 0.445 779 R N 0.878 121.450 120.500 0.121 0.000 2.643 779 R HA 0.138 4.475 4.340 -0.005 0.000 0.270 779 R C 0.153 176.530 176.300 0.129 0.000 1.061 779 R CA -0.122 56.067 56.100 0.148 0.000 1.107 779 R CB 0.263 30.681 30.300 0.196 0.000 0.999 779 R HN 0.125 nan 8.270 nan 0.000 0.460 780 I N 2.806 123.456 120.570 0.134 0.000 2.696 780 I HA 0.006 4.173 4.170 -0.005 0.000 0.284 780 I C 0.195 176.398 176.117 0.143 0.000 1.129 780 I CA 0.245 61.623 61.300 0.130 0.000 1.410 780 I CB 0.966 39.047 38.000 0.135 0.000 1.399 780 I HN 0.842 nan 8.210 nan 0.000 0.579 781 S N 6.818 122.595 115.700 0.129 0.000 2.730 781 S HA 0.367 4.834 4.470 -0.005 0.000 0.284 781 S C 1.162 175.840 174.600 0.130 0.000 1.153 781 S CA -0.895 57.386 58.200 0.135 0.000 0.995 781 S CB 1.510 64.779 63.200 0.115 0.000 1.058 781 S HN 0.576 nan 8.310 nan 0.000 0.552 782 I N 1.050 121.703 120.570 0.139 0.000 2.252 782 I HA 0.002 4.169 4.170 -0.005 0.000 0.245 782 I C -0.820 175.286 176.117 -0.019 0.000 1.102 782 I CA 0.577 61.917 61.300 0.068 0.000 1.385 782 I CB -2.801 35.258 38.000 0.098 0.000 1.064 782 I HN 0.484 nan 8.210 nan 0.000 0.414 783 P HA -0.161 nan 4.420 nan 0.000 0.215 783 P C 1.556 178.861 177.300 0.008 0.000 1.153 783 P CA 1.460 64.534 63.100 -0.042 0.000 0.853 783 P CB -0.009 31.711 31.700 0.034 0.000 0.788 784 E N -0.708 119.527 120.200 0.058 0.000 2.110 784 E HA -0.133 4.214 4.350 -0.005 0.000 0.193 784 E C 1.957 178.640 176.600 0.139 0.000 0.988 784 E CA 0.806 57.261 56.400 0.091 0.000 0.804 784 E CB -0.607 29.156 29.700 0.104 0.000 0.745 784 E HN 0.210 nan 8.360 nan 0.000 0.458 785 L N 0.402 121.705 121.223 0.134 0.000 2.141 785 L HA -0.167 4.170 4.340 -0.005 0.000 0.209 785 L C 2.170 179.134 176.870 0.158 0.000 1.094 785 L CA 0.707 55.658 54.840 0.186 0.000 0.763 785 L CB -0.127 42.033 42.059 0.168 0.000 0.908 785 L HN 0.169 nan 8.230 nan 0.000 0.437 786 L N -0.829 120.416 121.223 0.038 0.000 2.395 786 L HA -0.028 4.309 4.340 -0.005 0.000 0.218 786 L C 2.232 179.125 176.870 0.038 0.000 1.130 786 L CA 0.529 55.362 54.840 -0.012 0.000 0.826 786 L CB -0.329 41.647 42.059 -0.138 0.000 0.941 786 L HN 0.181 nan 8.230 nan 0.000 0.451 787 A N -2.465 120.396 122.820 0.069 0.000 2.348 787 A HA 0.026 4.343 4.320 -0.005 0.000 0.224 787 A C 0.707 178.347 177.584 0.095 0.000 1.227 787 A CA -0.233 51.841 52.037 0.062 0.000 0.885 787 A CB -0.416 18.605 19.000 0.037 0.000 0.933 787 A HN 0.242 nan 8.150 nan 0.000 0.506 788 H N 1.337 120.453 119.070 0.077 0.000 2.732 788 H HA 0.126 4.678 4.556 -0.006 0.000 0.351 788 H C -1.613 173.778 175.328 0.105 0.000 1.090 788 H CA -1.126 54.985 56.048 0.104 0.000 1.431 788 H CB 1.440 31.300 29.762 0.164 0.000 1.447 788 H HN 0.082 nan 8.280 nan 0.000 0.582 789 P HA -0.189 nan 4.420 nan 0.000 0.223 789 P C 1.248 178.702 177.300 0.256 0.000 1.144 789 P CA 0.982 64.135 63.100 0.089 0.000 0.783 789 P CB -0.105 31.582 31.700 -0.021 0.000 0.771 790 Y N 2.292 122.834 120.300 0.403 0.000 2.181 790 Y HA -0.146 4.400 4.550 -0.006 0.000 0.288 790 Y C 2.051 178.038 175.900 0.146 0.000 1.146 790 Y CA 1.614 59.839 58.100 0.208 0.000 1.164 790 Y CB -0.698 37.802 38.460 0.068 0.000 0.982 790 Y HN -0.126 nan 8.280 nan 0.000 0.515 791 V N -2.899 117.088 119.914 0.121 0.000 3.660 791 V HA 0.125 4.242 4.120 -0.005 0.000 0.276 791 V C 1.385 177.479 176.094 0.001 0.000 1.317 791 V CA 0.648 62.950 62.300 0.003 0.000 1.097 791 V CB 0.427 32.320 31.823 0.116 0.000 0.863 791 V HN 0.265 nan 8.190 nan 0.000 0.438 792 Q N 0.654 120.477 119.800 0.039 0.000 2.606 792 Q HA 0.474 4.811 4.340 -0.005 0.000 0.215 792 Q C 0.924 176.932 176.000 0.013 0.000 0.908 792 Q CA 0.443 56.260 55.803 0.023 0.000 0.908 792 Q CB 0.696 29.456 28.738 0.035 0.000 1.120 792 Q HN 0.585 nan 8.270 nan 0.000 0.628 793 I N 2.345 122.929 120.570 0.024 0.000 2.588 793 I HA -0.025 4.142 4.170 -0.005 0.000 0.283 793 I C 0.498 176.621 176.117 0.010 0.000 1.119 793 I CA 0.289 61.600 61.300 0.019 0.000 1.419 793 I CB 0.455 38.471 38.000 0.026 0.000 1.394 793 I HN 0.096 nan 8.210 nan 0.000 0.562 794 Q N 6.440 126.248 119.800 0.013 0.000 2.401 794 Q HA 0.390 4.727 4.340 -0.005 0.000 0.260 794 Q C -0.843 175.172 176.000 0.025 0.000 1.034 794 Q CA -0.484 55.330 55.803 0.018 0.000 0.737 794 Q CB 1.505 30.255 28.738 0.021 0.000 1.227 794 Q HN 0.849 nan 8.270 nan 0.000 0.488 795 T N 0.000 114.573 114.554 0.032 0.000 3.816 795 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 795 T CA 0.000 62.116 62.100 0.027 0.000 1.349 795 T CB 0.000 68.899 68.868 0.052 0.000 0.612 795 T HN 0.000 nan 8.240 nan 0.000 0.658