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 2zmc_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 TVNYMPPEAI KDMXXXXXXX XXXSKISPKS 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 0.000 176.538 176.600 -0.104 0.000 1.382 516 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 516 E CB 0.000 29.652 29.700 -0.081 0.000 0.812 517 C N 1.991 121.209 119.300 -0.137 0.000 3.276 517 C HA 0.673 5.131 4.460 -0.003 0.000 0.394 517 C C -1.732 173.162 174.990 -0.159 0.000 1.065 517 C CA -0.638 58.302 59.018 -0.130 0.000 1.159 517 C CB 0.432 28.121 27.740 -0.085 0.000 1.527 517 C HN 0.586 nan 8.230 nan 0.000 0.571 518 I N 3.890 124.364 120.570 -0.160 0.000 2.740 518 I HA 0.775 4.943 4.170 -0.003 0.000 0.303 518 I C -0.486 175.567 176.117 -0.106 0.000 1.044 518 I CA 0.162 61.333 61.300 -0.215 0.000 1.064 518 I CB 2.102 39.874 38.000 -0.381 0.000 1.249 518 I HN 0.871 nan 8.210 nan 0.000 0.433 519 S N 4.561 120.169 115.700 -0.152 0.000 2.502 519 S HA 0.550 5.019 4.470 -0.003 0.000 0.304 519 S C 0.008 174.553 174.600 -0.093 0.000 1.097 519 S CA -0.596 57.572 58.200 -0.053 0.000 1.045 519 S CB 1.677 64.842 63.200 -0.057 0.000 1.019 519 S HN 0.501 nan 8.310 nan 0.000 0.481 520 V N 4.111 124.062 119.914 0.062 0.000 2.686 520 V HA 0.546 4.664 4.120 -0.003 0.000 0.213 520 V C 0.657 176.809 176.094 0.096 0.000 1.163 520 V CA 0.274 62.603 62.300 0.048 0.000 1.208 520 V CB -0.181 31.688 31.823 0.077 0.000 0.840 520 V HN 0.861 nan 8.190 nan 0.000 0.505 521 K N -0.157 120.299 120.400 0.095 0.000 2.889 521 K HA 0.213 4.532 4.320 -0.003 0.000 0.252 521 K C 0.601 177.214 176.600 0.022 0.000 1.308 521 K CA 0.493 56.812 56.287 0.054 0.000 0.952 521 K CB 0.736 33.269 32.500 0.054 0.000 1.341 521 K HN 0.423 nan 8.250 nan 0.000 0.548 522 G N 2.090 110.889 108.800 -0.002 0.000 2.912 522 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.214 522 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.214 522 G C 0.165 175.063 174.900 -0.005 0.000 1.341 522 G CA 0.664 45.755 45.100 -0.015 0.000 0.794 522 G HN 0.507 nan 8.290 nan 0.000 0.691 523 R N -1.480 119.001 120.500 -0.032 0.000 5.297 523 R HA 0.077 4.415 4.340 -0.003 0.000 0.244 523 R C -1.535 174.615 176.300 -0.250 0.000 0.965 523 R CA -0.629 55.394 56.100 -0.128 0.000 1.454 523 R CB 0.277 30.512 30.300 -0.107 0.000 1.201 523 R HN 0.249 nan 8.270 nan 0.000 0.681 524 I N 3.657 124.002 120.570 -0.375 0.000 2.532 524 I HA 0.419 4.587 4.170 -0.003 0.000 0.292 524 I C -0.132 175.609 176.117 -0.626 0.000 1.014 524 I CA -0.406 60.693 61.300 -0.335 0.000 1.340 524 I CB 0.319 38.197 38.000 -0.204 0.000 1.422 524 I HN 0.438 nan 8.210 nan 0.000 0.528 525 Y N 2.008 122.241 120.300 -0.112 0.000 2.361 525 Y HA 0.242 4.790 4.550 -0.003 0.000 0.328 525 Y C 0.388 176.228 175.900 -0.100 0.000 1.044 525 Y CA -0.586 57.458 58.100 -0.093 0.000 1.085 525 Y CB 1.934 40.329 38.460 -0.108 0.000 1.194 525 Y HN 0.519 nan 8.280 nan 0.000 0.438 526 S N 3.727 119.462 115.700 0.060 0.000 2.549 526 S HA 0.464 4.933 4.470 -0.003 0.000 0.279 526 S C -0.226 174.388 174.600 0.023 0.000 1.321 526 S CA -0.410 57.799 58.200 0.014 0.000 1.054 526 S CB 0.095 63.300 63.200 0.008 0.000 0.899 526 S HN 0.532 nan 8.310 nan 0.000 0.497 527 I N 6.759 127.308 120.570 -0.034 0.000 2.291 527 I HA 0.130 4.299 4.170 -0.003 0.000 0.292 527 I C 1.076 177.204 176.117 0.019 0.000 1.064 527 I CA -0.210 61.064 61.300 -0.043 0.000 1.269 527 I CB 0.809 38.701 38.000 -0.180 0.000 1.418 527 I HN 0.722 nan 8.210 nan 0.000 0.485 528 L N 6.462 127.722 121.223 0.061 0.000 2.023 528 L HA -0.044 4.295 4.340 -0.003 0.000 0.205 528 L C 0.956 177.874 176.870 0.078 0.000 1.073 528 L CA 1.626 56.504 54.840 0.063 0.000 0.745 528 L CB 0.035 42.134 42.059 0.067 0.000 0.900 528 L HN 0.605 nan 8.230 nan 0.000 0.435 529 K N -1.908 118.564 120.400 0.122 0.000 2.305 529 K HA 0.331 4.649 4.320 -0.003 0.000 0.268 529 K C -1.214 175.527 176.600 0.235 0.000 1.034 529 K CA -0.739 55.628 56.287 0.134 0.000 0.879 529 K CB 1.319 33.874 32.500 0.092 0.000 1.506 529 K HN -0.233 nan 8.250 nan 0.000 0.425 530 Q N 1.500 121.401 119.800 0.169 0.000 2.347 530 Q HA 0.309 4.647 4.340 -0.003 0.000 0.265 530 Q C -0.031 175.957 176.000 -0.021 0.000 1.024 530 Q CA -0.183 55.675 55.803 0.092 0.000 0.731 530 Q CB 1.118 29.903 28.738 0.080 0.000 1.245 530 Q HN 0.672 nan 8.270 nan 0.000 0.472 531 I N 2.035 122.571 120.570 -0.057 0.000 2.454 531 I HA -0.031 4.137 4.170 -0.003 0.000 0.254 531 I C 1.076 177.146 176.117 -0.080 0.000 1.156 531 I CA 1.355 62.625 61.300 -0.050 0.000 1.433 531 I CB 0.091 38.066 38.000 -0.042 0.000 1.082 531 I HN 0.721 nan 8.210 nan 0.000 0.432 532 G N -0.602 108.109 108.800 -0.148 0.000 2.342 532 G HA2 0.355 4.313 3.960 -0.003 0.000 0.297 532 G HA3 0.355 4.313 3.960 -0.003 0.000 0.297 532 G C -1.477 173.324 174.900 -0.165 0.000 1.313 532 G CA -0.355 44.672 45.100 -0.122 0.000 0.830 532 G HN 0.021 nan 8.290 nan 0.000 0.506 533 S N -0.334 115.306 115.700 -0.101 0.000 2.596 533 S HA 0.592 5.061 4.470 -0.003 0.000 0.318 533 S C 1.283 175.845 174.600 -0.063 0.000 1.097 533 S CA 0.238 58.389 58.200 -0.082 0.000 1.080 533 S CB 1.460 64.636 63.200 -0.040 0.000 0.991 533 S HN 1.710 nan 8.310 nan 0.000 0.471 534 G N 2.845 111.602 108.800 -0.072 0.000 2.553 534 G HA2 0.292 4.251 3.960 -0.003 0.000 0.218 534 G HA3 0.292 4.251 3.960 -0.003 0.000 0.218 534 G C 0.603 175.476 174.900 -0.045 0.000 1.195 534 G CA 0.717 45.775 45.100 -0.069 0.000 0.779 534 G HN 1.141 nan 8.290 nan 0.000 0.577 535 G N -1.929 106.853 108.800 -0.031 0.000 2.725 535 G HA2 0.454 4.412 3.960 -0.003 0.000 0.288 535 G HA3 0.454 4.412 3.960 -0.003 0.000 0.288 535 G C -0.046 174.845 174.900 -0.015 0.000 1.399 535 G CA 0.546 45.631 45.100 -0.026 0.000 0.859 535 G HN 0.710 nan 8.290 nan 0.000 0.479 536 S N -0.001 115.697 115.700 -0.003 0.000 2.945 536 S HA 0.401 4.869 4.470 -0.003 0.000 0.227 536 S C 0.508 175.103 174.600 -0.009 0.000 1.353 536 S CA -0.386 57.830 58.200 0.027 0.000 1.236 536 S CB -0.406 62.845 63.200 0.085 0.000 1.069 536 S HN 0.531 nan 8.310 nan 0.000 0.509 537 S N 2.009 117.661 115.700 -0.080 0.000 2.579 537 S HA 0.362 4.830 4.470 -0.003 0.000 0.275 537 S C -0.025 174.550 174.600 -0.042 0.000 1.345 537 S CA -0.546 57.583 58.200 -0.118 0.000 1.031 537 S CB 0.460 63.561 63.200 -0.166 0.000 0.892 537 S HN 0.640 nan 8.310 nan 0.000 0.529 538 K N 1.464 121.854 120.400 -0.017 0.000 2.687 538 K HA 0.346 4.665 4.320 -0.003 0.000 0.249 538 K C -1.551 174.774 176.600 -0.459 0.000 0.994 538 K CA -0.407 55.762 56.287 -0.197 0.000 0.913 538 K CB 1.664 34.118 32.500 -0.076 0.000 1.202 538 K HN 0.319 nan 8.250 nan 0.000 0.460 539 V N 3.712 123.343 119.914 -0.472 0.000 2.607 539 V HA 0.479 4.598 4.120 -0.003 0.000 0.289 539 V C -0.419 175.277 176.094 -0.664 0.000 1.053 539 V CA -0.168 61.904 62.300 -0.380 0.000 0.996 539 V CB 0.302 32.021 31.823 -0.173 0.000 0.995 539 V HN 0.473 nan 8.190 nan 0.000 0.476 540 F N 0.941 120.917 119.950 0.043 0.000 2.588 540 F HA 0.484 5.009 4.527 -0.003 0.000 0.314 540 F C 0.199 176.019 175.800 0.033 0.000 1.069 540 F CA -0.884 57.137 58.000 0.034 0.000 0.931 540 F CB 1.693 40.710 39.000 0.028 0.000 1.260 540 F HN 0.325 nan 8.300 nan 0.000 0.465 541 Q N 2.391 122.327 119.800 0.227 0.000 2.295 541 Q HA 0.544 4.882 4.340 -0.003 0.000 0.259 541 Q C -0.591 175.507 176.000 0.163 0.000 0.976 541 Q CA -0.583 55.314 55.803 0.156 0.000 0.923 541 Q CB 1.769 30.572 28.738 0.107 0.000 1.185 541 Q HN 0.583 nan 8.270 nan 0.000 0.410 542 V N 0.651 120.659 119.914 0.157 0.000 3.074 542 V HA 0.737 4.855 4.120 -0.003 0.000 0.314 542 V C -0.921 175.303 176.094 0.217 0.000 1.117 542 V CA -1.104 61.289 62.300 0.156 0.000 1.014 542 V CB 2.025 33.911 31.823 0.104 0.000 1.057 542 V HN 0.642 nan 8.190 nan 0.000 0.438 543 L N 3.067 124.434 121.223 0.239 0.000 2.409 543 L HA 0.531 4.870 4.340 -0.003 0.000 0.272 543 L C -0.217 176.805 176.870 0.253 0.000 0.980 543 L CA -0.634 54.347 54.840 0.236 0.000 0.826 543 L CB 2.148 44.274 42.059 0.112 0.000 1.268 543 L HN 1.032 nan 8.230 nan 0.000 0.407 544 N N 1.599 120.462 118.700 0.272 0.000 2.328 544 N HA 0.034 4.772 4.740 -0.003 0.000 0.277 544 N C 0.539 175.996 175.510 -0.088 0.000 1.286 544 N CA -0.218 52.802 53.050 -0.050 0.000 0.949 544 N CB 0.388 38.872 38.487 -0.005 0.000 1.136 544 N HN 0.547 nan 8.380 nan 0.000 0.550 545 E N -0.661 119.436 120.200 -0.171 0.000 2.153 545 E HA -0.094 4.254 4.350 -0.003 0.000 0.194 545 E C 0.953 177.521 176.600 -0.053 0.000 0.988 545 E CA 0.986 57.319 56.400 -0.112 0.000 0.811 545 E CB 0.012 29.634 29.700 -0.131 0.000 0.746 545 E HN 0.462 nan 8.360 nan 0.000 0.466 546 K N 0.549 120.932 120.400 -0.028 0.000 2.525 546 K HA -0.003 4.315 4.320 -0.003 0.000 0.192 546 K C -0.106 176.500 176.600 0.010 0.000 1.029 546 K CA 0.255 56.539 56.287 -0.004 0.000 1.029 546 K CB 0.422 32.927 32.500 0.008 0.000 0.814 546 K HN -0.041 nan 8.250 nan 0.000 0.503 547 K N 0.858 121.270 120.400 0.020 0.000 3.125 547 K HA -0.178 4.141 4.320 -0.003 0.000 0.268 547 K C -0.603 176.012 176.600 0.024 0.000 1.078 547 K CA 0.846 57.149 56.287 0.026 0.000 0.775 547 K CB -2.168 30.336 32.500 0.007 0.000 1.253 547 K HN 0.498 nan 8.250 nan 0.000 0.486 548 Q N 0.050 119.883 119.800 0.055 0.000 2.245 548 Q HA 0.553 4.892 4.340 -0.003 0.000 0.256 548 Q C 0.233 176.182 176.000 -0.085 0.000 0.942 548 Q CA -0.691 55.087 55.803 -0.043 0.000 0.896 548 Q CB 2.009 30.717 28.738 -0.050 0.000 1.272 548 Q HN 0.303 nan 8.270 nan 0.000 0.442 549 I N 2.630 123.057 120.570 -0.238 0.000 2.342 549 I HA 0.256 4.425 4.170 -0.003 0.000 0.291 549 I C -1.346 174.545 176.117 -0.377 0.000 1.010 549 I CA -0.261 60.946 61.300 -0.155 0.000 1.308 549 I CB 0.275 38.229 38.000 -0.077 0.000 1.400 549 I HN 0.581 nan 8.210 nan 0.000 0.488 550 Y N 5.314 125.650 120.300 0.059 0.000 2.662 550 Y HA 0.737 5.286 4.550 -0.002 0.000 0.335 550 Y C 0.047 175.981 175.900 0.057 0.000 1.066 550 Y CA -1.080 57.060 58.100 0.066 0.000 1.116 550 Y CB 1.579 40.067 38.460 0.046 0.000 1.308 550 Y HN 0.484 nan 8.280 nan 0.000 0.502 551 A N 1.634 124.600 122.820 0.243 0.000 2.303 551 A HA 0.740 5.059 4.320 -0.003 0.000 0.320 551 A C -1.145 176.515 177.584 0.126 0.000 1.192 551 A CA -0.526 51.601 52.037 0.150 0.000 0.821 551 A CB 0.107 19.167 19.000 0.101 0.000 1.188 551 A HN 0.674 nan 8.150 nan 0.000 0.492 552 I N 2.292 122.943 120.570 0.134 0.000 2.362 552 I HA 0.302 4.470 4.170 -0.003 0.000 0.289 552 I C 0.099 176.360 176.117 0.241 0.000 0.994 552 I CA -0.412 60.970 61.300 0.137 0.000 1.158 552 I CB 1.869 39.897 38.000 0.047 0.000 1.315 552 I HN 0.702 nan 8.210 nan 0.000 0.451 553 K N 7.499 128.009 120.400 0.183 0.000 2.334 553 K HA 0.239 4.557 4.320 -0.003 0.000 0.265 553 K C -1.171 175.554 176.600 0.208 0.000 1.039 553 K CA -0.500 55.863 56.287 0.127 0.000 0.920 553 K CB 0.730 33.227 32.500 -0.004 0.000 1.160 553 K HN 0.460 nan 8.250 nan 0.000 0.451 554 Y N 3.988 124.380 120.300 0.154 0.000 2.304 554 Y HA 0.426 4.974 4.550 -0.003 0.000 0.328 554 Y C -1.156 174.695 175.900 -0.082 0.000 1.123 554 Y CA -0.325 57.797 58.100 0.036 0.000 1.218 554 Y CB 0.997 39.563 38.460 0.176 0.000 1.207 554 Y HN 0.228 nan 8.280 nan 0.000 0.495 555 V N 5.637 124.995 119.914 -0.926 0.000 2.789 555 V HA 0.244 4.363 4.120 -0.003 0.000 0.311 555 V C -1.039 174.431 176.094 -1.040 0.000 1.073 555 V CA -1.202 60.597 62.300 -0.835 0.000 0.921 555 V CB 1.938 33.441 31.823 -0.533 0.000 1.009 555 V HN 0.796 nan 8.190 nan 0.000 0.426 556 N N 3.077 121.363 118.700 -0.690 0.000 2.439 556 N HA 0.395 5.133 4.740 -0.003 0.000 0.249 556 N C 0.410 175.846 175.510 -0.123 0.000 1.003 556 N CA -0.309 52.547 53.050 -0.322 0.000 0.942 556 N CB 0.955 39.398 38.487 -0.075 0.000 1.115 556 N HN 0.660 nan 8.380 nan 0.000 0.505 557 L N 2.002 123.186 121.223 -0.064 0.000 2.591 557 L HA 0.127 4.465 4.340 -0.003 0.000 0.228 557 L C 1.720 178.602 176.870 0.019 0.000 1.133 557 L CA 0.073 54.913 54.840 0.001 0.000 0.880 557 L CB -0.129 41.924 42.059 -0.009 0.000 1.033 557 L HN 0.545 nan 8.230 nan 0.000 0.450 558 E N 1.497 121.715 120.200 0.030 0.000 2.169 558 E HA -0.234 4.114 4.350 -0.003 0.000 0.202 558 E C 0.657 177.273 176.600 0.026 0.000 1.016 558 E CA 1.433 57.856 56.400 0.038 0.000 0.817 558 E CB 0.021 29.754 29.700 0.055 0.000 0.736 558 E HN 0.619 nan 8.360 nan 0.000 0.462 559 E N -0.662 119.553 120.200 0.024 0.000 3.385 559 E HA 0.411 4.760 4.350 -0.003 0.000 0.206 559 E C -0.616 175.992 176.600 0.013 0.000 0.997 559 E CA -0.247 56.163 56.400 0.017 0.000 1.278 559 E CB 1.167 30.878 29.700 0.018 0.000 1.165 559 E HN 0.011 nan 8.360 nan 0.000 0.452 560 A N 1.695 124.522 122.820 0.012 0.000 2.312 560 A HA 0.470 4.788 4.320 -0.003 0.000 0.328 560 A C -0.268 177.294 177.584 -0.037 0.000 1.158 560 A CA -0.701 51.332 52.037 -0.006 0.000 0.821 560 A CB 0.882 19.898 19.000 0.027 0.000 1.170 560 A HN 0.239 nan 8.150 nan 0.000 0.490 561 D N 0.455 120.814 120.400 -0.068 0.000 2.569 561 D HA 0.276 4.915 4.640 -0.003 0.000 0.266 561 D C 0.662 176.908 176.300 -0.090 0.000 1.164 561 D CA -0.581 53.379 54.000 -0.067 0.000 1.071 561 D CB 0.306 41.070 40.800 -0.059 0.000 1.183 561 D HN 0.262 nan 8.370 nan 0.000 0.613 562 N N -0.340 118.316 118.700 -0.073 0.000 2.053 562 N HA -0.292 4.446 4.740 -0.003 0.000 0.200 562 N C 1.729 177.177 175.510 -0.104 0.000 1.041 562 N CA 2.686 55.692 53.050 -0.074 0.000 0.882 562 N CB -0.620 37.833 38.487 -0.056 0.000 1.080 562 N HN 0.769 nan 8.380 nan 0.000 0.481 563 Q N -1.010 118.726 119.800 -0.107 0.000 2.119 563 Q HA -0.021 4.317 4.340 -0.003 0.000 0.201 563 Q C 1.684 177.561 176.000 -0.204 0.000 0.972 563 Q CA 1.667 57.396 55.803 -0.123 0.000 0.847 563 Q CB -0.681 28.001 28.738 -0.095 0.000 0.903 563 Q HN 0.227 nan 8.270 nan 0.000 0.433 564 T N 2.362 116.764 114.554 -0.253 0.000 2.622 564 T HA -0.126 4.223 4.350 -0.003 0.000 0.266 564 T C 1.934 176.191 174.700 -0.738 0.000 1.047 564 T CA 1.494 63.316 62.100 -0.464 0.000 1.159 564 T CB -0.358 68.291 68.868 -0.366 0.000 0.863 564 T HN 0.179 nan 8.240 nan 0.000 0.422 565 L N 0.730 121.690 121.223 -0.439 0.000 2.012 565 L HA -0.166 4.173 4.340 -0.003 0.000 0.210 565 L C 2.558 179.297 176.870 -0.217 0.000 1.073 565 L CA 1.563 56.230 54.840 -0.289 0.000 0.748 565 L CB -0.551 41.440 42.059 -0.114 0.000 0.891 565 L HN 0.224 nan 8.230 nan 0.000 0.431 566 D N -0.806 119.488 120.400 -0.178 0.000 2.264 566 D HA -0.152 4.486 4.640 -0.003 0.000 0.208 566 D C 2.276 178.519 176.300 -0.096 0.000 0.966 566 D CA 1.127 55.064 54.000 -0.105 0.000 0.864 566 D CB 0.165 40.916 40.800 -0.081 0.000 0.933 566 D HN 0.312 nan 8.370 nan 0.000 0.499 567 S N -1.098 114.496 115.700 -0.176 0.000 2.387 567 S HA -0.160 4.309 4.470 -0.003 0.000 0.226 567 S C 1.864 176.469 174.600 0.009 0.000 1.026 567 S CA 0.465 58.599 58.200 -0.109 0.000 0.972 567 S CB -0.622 62.476 63.200 -0.170 0.000 0.814 567 S HN 0.203 nan 8.310 nan 0.000 0.477 568 Y N 2.241 122.506 120.300 -0.059 0.000 2.163 568 Y HA 0.167 4.715 4.550 -0.003 0.000 0.288 568 Y C 2.788 178.634 175.900 -0.090 0.000 1.136 568 Y CA 0.588 58.637 58.100 -0.085 0.000 1.147 568 Y CB -1.062 37.338 38.460 -0.099 0.000 0.987 568 Y HN 0.223 nan 8.280 nan 0.000 0.509 569 R N 0.199 120.750 120.500 0.085 0.000 2.096 569 R HA -0.223 4.116 4.340 -0.003 0.000 0.240 569 R C 2.208 178.510 176.300 0.004 0.000 1.139 569 R CA 1.662 57.770 56.100 0.013 0.000 0.952 569 R CB -0.575 29.725 30.300 0.000 0.000 0.854 569 R HN 0.435 nan 8.270 nan 0.000 0.436 570 N N 0.628 119.349 118.700 0.035 0.000 2.084 570 N HA -0.231 4.507 4.740 -0.003 0.000 0.190 570 N C 1.816 177.438 175.510 0.186 0.000 1.030 570 N CA 1.394 54.496 53.050 0.087 0.000 0.849 570 N CB 0.054 38.614 38.487 0.122 0.000 1.012 570 N HN 0.298 nan 8.380 nan 0.000 0.423 571 E N 0.443 120.734 120.200 0.152 0.000 2.077 571 E HA -0.148 4.201 4.350 -0.003 0.000 0.193 571 E C 2.184 178.808 176.600 0.040 0.000 0.989 571 E CA 0.970 57.458 56.400 0.145 0.000 0.800 571 E CB -0.015 29.700 29.700 0.025 0.000 0.746 571 E HN 0.392 nan 8.360 nan 0.000 0.452 572 I N 0.914 121.444 120.570 -0.067 0.000 2.208 572 I HA -0.304 3.864 4.170 -0.003 0.000 0.245 572 I C 2.531 178.560 176.117 -0.147 0.000 1.097 572 I CA 1.103 62.275 61.300 -0.213 0.000 1.363 572 I CB -0.363 37.427 38.000 -0.349 0.000 1.051 572 I HN 0.196 nan 8.210 nan 0.000 0.413 573 A N 0.291 123.064 122.820 -0.078 0.000 1.873 573 A HA -0.271 4.048 4.320 -0.003 0.000 0.218 573 A C 2.218 179.746 177.584 -0.093 0.000 1.193 573 A CA 1.824 53.800 52.037 -0.101 0.000 0.629 573 A CB -1.235 17.663 19.000 -0.172 0.000 0.826 573 A HN 0.420 nan 8.150 nan 0.000 0.447 574 Y N -1.199 119.126 120.300 0.042 0.000 2.163 574 Y HA -0.150 4.398 4.550 -0.003 0.000 0.288 574 Y C 2.301 178.306 175.900 0.176 0.000 1.136 574 Y CA 1.311 59.456 58.100 0.075 0.000 1.147 574 Y CB -0.350 38.173 38.460 0.105 0.000 0.987 574 Y HN 0.325 nan 8.280 nan 0.000 0.509 575 L N 0.752 122.195 121.223 0.367 0.000 2.081 575 L HA -0.278 4.061 4.340 -0.003 0.000 0.212 575 L C 1.969 178.883 176.870 0.073 0.000 1.080 575 L CA 1.787 56.715 54.840 0.146 0.000 0.754 575 L CB -0.957 40.991 42.059 -0.184 0.000 0.893 575 L HN 0.288 nan 8.230 nan 0.000 0.433 576 N N -0.798 117.928 118.700 0.043 0.000 2.171 576 N HA -0.218 4.521 4.740 -0.003 0.000 0.184 576 N C 1.963 177.514 175.510 0.068 0.000 1.021 576 N CA 1.184 54.272 53.050 0.063 0.000 0.854 576 N CB 0.068 38.617 38.487 0.104 0.000 0.994 576 N HN 0.401 nan 8.380 nan 0.000 0.426 577 K N 0.887 121.314 120.400 0.045 0.000 2.062 577 K HA 0.014 4.332 4.320 -0.003 0.000 0.205 577 K C 2.054 178.685 176.600 0.050 0.000 1.051 577 K CA 0.508 56.818 56.287 0.038 0.000 0.941 577 K CB 0.039 32.517 32.500 -0.036 0.000 0.719 577 K HN 0.160 nan 8.250 nan 0.000 0.440 578 L N 1.305 122.518 121.223 -0.017 0.000 2.465 578 L HA -0.126 4.213 4.340 -0.003 0.000 0.224 578 L C 2.326 179.251 176.870 0.092 0.000 1.145 578 L CA 0.236 55.022 54.840 -0.089 0.000 0.834 578 L CB -0.321 41.638 42.059 -0.165 0.000 0.944 578 L HN 0.240 nan 8.230 nan 0.000 0.451 579 Q N 0.358 120.218 119.800 0.099 0.000 2.028 579 Q HA -0.332 4.007 4.340 -0.003 0.000 0.213 579 Q C 2.101 178.165 176.000 0.106 0.000 1.017 579 Q CA 2.044 57.893 55.803 0.077 0.000 0.875 579 Q CB -0.467 28.302 28.738 0.052 0.000 0.962 579 Q HN 0.483 nan 8.270 nan 0.000 0.413 580 Q N -0.785 119.104 119.800 0.148 0.000 2.369 580 Q HA -0.085 4.253 4.340 -0.003 0.000 0.206 580 Q C 1.466 177.474 176.000 0.013 0.000 0.963 580 Q CA 1.026 56.872 55.803 0.070 0.000 0.894 580 Q CB -0.059 28.689 28.738 0.017 0.000 0.965 580 Q HN 0.541 nan 8.270 nan 0.000 0.475 581 H N -1.965 117.127 119.070 0.035 0.000 2.562 581 H HA 0.360 4.914 4.556 -0.003 0.000 0.267 581 H C -0.115 175.240 175.328 0.045 0.000 0.959 581 H CA 0.545 56.626 56.048 0.055 0.000 1.204 581 H CB 0.777 30.596 29.762 0.095 0.000 1.430 581 H HN -0.006 nan 8.280 nan 0.000 0.545 582 S N 0.088 115.875 115.700 0.145 0.000 2.535 582 S HA 0.104 4.573 4.470 -0.003 0.000 0.272 582 S C -0.723 173.922 174.600 0.076 0.000 1.149 582 S CA -0.733 57.527 58.200 0.099 0.000 0.888 582 S CB 1.109 64.368 63.200 0.099 0.000 1.110 582 S HN 0.365 nan 8.310 nan 0.000 0.463 583 D N 2.422 122.860 120.400 0.063 0.000 2.328 583 D HA 0.110 4.748 4.640 -0.003 0.000 0.221 583 D C 0.400 176.732 176.300 0.053 0.000 1.072 583 D CA -0.143 53.888 54.000 0.051 0.000 0.850 583 D CB 0.183 41.011 40.800 0.047 0.000 0.922 583 D HN 0.274 nan 8.370 nan 0.000 0.516 584 K N 0.594 121.034 120.400 0.066 0.000 2.410 584 K HA 0.211 4.529 4.320 -0.003 0.000 0.200 584 K C 0.349 177.001 176.600 0.086 0.000 1.023 584 K CA -0.356 55.977 56.287 0.077 0.000 1.149 584 K CB 0.841 33.395 32.500 0.089 0.000 0.859 584 K HN 0.261 nan 8.250 nan 0.000 0.514 585 I N 1.163 121.775 120.570 0.069 0.000 2.460 585 I HA 0.291 4.460 4.170 -0.003 0.000 0.298 585 I C 0.612 176.728 176.117 -0.002 0.000 0.989 585 I CA -1.638 59.699 61.300 0.061 0.000 1.173 585 I CB 1.322 39.388 38.000 0.110 0.000 1.338 585 I HN -0.052 nan 8.210 nan 0.000 0.456 586 I N 5.857 126.397 120.570 -0.051 0.000 2.618 586 I HA 0.005 4.173 4.170 -0.003 0.000 0.284 586 I C 0.583 176.619 176.117 -0.134 0.000 1.146 586 I CA -0.296 60.953 61.300 -0.085 0.000 1.425 586 I CB 0.142 38.077 38.000 -0.108 0.000 1.383 586 I HN 0.419 nan 8.210 nan 0.000 0.562 587 R N 7.192 127.574 120.500 -0.197 0.000 2.421 587 R HA 0.136 4.474 4.340 -0.003 0.000 0.305 587 R C -0.680 175.347 176.300 -0.455 0.000 1.039 587 R CA -0.573 55.274 56.100 -0.422 0.000 1.003 587 R CB 0.261 30.071 30.300 -0.818 0.000 0.959 587 R HN 0.437 nan 8.270 nan 0.000 0.427 588 L N 4.845 125.885 121.223 -0.305 0.000 2.288 588 L HA 0.193 4.531 4.340 -0.003 0.000 0.283 588 L C 0.040 176.845 176.870 -0.108 0.000 1.072 588 L CA -0.072 54.676 54.840 -0.153 0.000 0.862 588 L CB 0.261 42.284 42.059 -0.060 0.000 1.245 588 L HN 0.466 nan 8.230 nan 0.000 0.432 589 Y N 1.645 122.003 120.300 0.097 0.000 2.220 589 Y HA 0.147 4.695 4.550 -0.003 0.000 0.291 589 Y C 0.916 176.852 175.900 0.059 0.000 1.129 589 Y CA 0.601 58.747 58.100 0.077 0.000 1.161 589 Y CB 0.185 38.679 38.460 0.056 0.000 0.997 589 Y HN 0.621 nan 8.280 nan 0.000 0.522 590 D N -2.609 117.920 120.400 0.215 0.000 2.653 590 D HA 0.279 4.917 4.640 -0.003 0.000 0.258 590 D C -1.870 174.558 176.300 0.214 0.000 1.252 590 D CA -0.720 53.359 54.000 0.132 0.000 0.777 590 D CB 1.389 42.227 40.800 0.063 0.000 1.339 590 D HN -0.061 nan 8.370 nan 0.000 0.422 591 Y N -0.782 119.551 120.300 0.055 0.000 2.521 591 Y HA 0.627 5.175 4.550 -0.003 0.000 0.332 591 Y C -1.554 174.398 175.900 0.086 0.000 1.121 591 Y CA -0.921 57.221 58.100 0.071 0.000 1.037 591 Y CB 1.300 39.787 38.460 0.045 0.000 1.330 591 Y HN 0.224 nan 8.280 nan 0.000 0.452 592 E N 4.815 125.189 120.200 0.289 0.000 2.210 592 E HA 0.695 5.044 4.350 -0.003 0.000 0.266 592 E C -1.480 175.269 176.600 0.248 0.000 0.883 592 E CA -1.131 55.402 56.400 0.221 0.000 0.761 592 E CB 1.877 31.738 29.700 0.268 0.000 1.156 592 E HN 0.796 nan 8.360 nan 0.000 0.412 593 I N 1.293 121.929 120.570 0.110 0.000 2.569 593 I HA 0.552 4.720 4.170 -0.003 0.000 0.290 593 I C -0.273 175.733 176.117 -0.186 0.000 1.088 593 I CA -0.620 60.656 61.300 -0.040 0.000 1.047 593 I CB 1.933 39.968 38.000 0.058 0.000 1.237 593 I HN 0.496 nan 8.210 nan 0.000 0.421 594 T N -0.141 114.144 114.554 -0.449 0.000 2.768 594 T HA 0.398 4.746 4.350 -0.003 0.000 0.268 594 T C 0.395 174.937 174.700 -0.262 0.000 0.969 594 T CA -0.242 61.632 62.100 -0.377 0.000 1.008 594 T CB 1.512 70.048 68.868 -0.553 0.000 1.371 594 T HN 0.575 nan 8.240 nan 0.000 0.587 595 D N 0.010 120.307 120.400 -0.171 0.000 2.317 595 D HA 0.072 4.711 4.640 -0.003 0.000 0.211 595 D C 1.778 178.033 176.300 -0.075 0.000 0.966 595 D CA 0.940 54.885 54.000 -0.093 0.000 0.876 595 D CB 0.055 40.828 40.800 -0.046 0.000 0.927 595 D HN 0.488 nan 8.370 nan 0.000 0.519 596 Q N -1.095 118.648 119.800 -0.095 0.000 2.402 596 Q HA 0.158 4.496 4.340 -0.003 0.000 0.231 596 Q C -0.147 175.903 176.000 0.082 0.000 0.888 596 Q CA 0.262 56.089 55.803 0.039 0.000 0.938 596 Q CB 0.416 29.258 28.738 0.174 0.000 1.086 596 Q HN 0.443 nan 8.270 nan 0.000 0.543 597 Y N -2.868 117.397 120.300 -0.057 0.000 2.725 597 Y HA 0.714 5.262 4.550 -0.003 0.000 0.333 597 Y C -1.376 174.412 175.900 -0.187 0.000 1.242 597 Y CA -1.960 56.031 58.100 -0.181 0.000 1.059 597 Y CB 1.032 39.410 38.460 -0.136 0.000 1.306 597 Y HN -0.207 nan 8.280 nan 0.000 0.454 598 I N 1.780 122.298 120.570 -0.087 0.000 2.569 598 I HA 0.367 4.535 4.170 -0.003 0.000 0.290 598 I C -1.698 174.409 176.117 -0.016 0.000 1.088 598 I CA -0.853 60.418 61.300 -0.048 0.000 1.047 598 I CB 2.124 40.041 38.000 -0.138 0.000 1.237 598 I HN 0.557 nan 8.210 nan 0.000 0.421 599 Y N 5.646 126.125 120.300 0.299 0.000 2.393 599 Y HA 0.637 5.186 4.550 -0.003 0.000 0.341 599 Y C -0.192 175.803 175.900 0.159 0.000 0.988 599 Y CA -0.813 57.428 58.100 0.235 0.000 1.078 599 Y CB 2.124 40.733 38.460 0.249 0.000 1.203 599 Y HN 0.338 nan 8.280 nan 0.000 0.453 600 M N 3.707 123.474 119.600 0.278 0.000 2.204 600 M HA 0.415 4.893 4.480 -0.003 0.000 0.293 600 M C -1.443 174.921 176.300 0.107 0.000 0.994 600 M CA -0.827 54.574 55.300 0.168 0.000 0.925 600 M CB 1.901 34.530 32.600 0.048 0.000 1.577 600 M HN 0.232 nan 8.290 nan 0.000 0.439 601 V N 5.152 125.115 119.914 0.081 0.000 2.432 601 V HA 0.516 4.634 4.120 -0.003 0.000 0.275 601 V C 0.044 176.231 176.094 0.155 0.000 1.043 601 V CA 0.076 62.384 62.300 0.014 0.000 0.925 601 V CB 1.107 32.858 31.823 -0.120 0.000 0.985 601 V HN 0.879 nan 8.190 nan 0.000 0.466 602 M N 2.641 122.374 119.600 0.223 0.000 2.631 602 M HA 0.462 4.941 4.480 -0.003 0.000 0.288 602 M C -0.340 176.188 176.300 0.380 0.000 1.260 602 M CA -0.715 54.711 55.300 0.210 0.000 0.842 602 M CB 2.455 35.092 32.600 0.061 0.000 1.743 602 M HN 0.579 nan 8.290 nan 0.000 0.461 603 E N 0.815 121.153 120.200 0.229 0.000 2.465 603 E HA 0.040 4.388 4.350 -0.003 0.000 0.260 603 E C -1.328 175.365 176.600 0.155 0.000 0.980 603 E CA -0.034 56.532 56.400 0.277 0.000 0.927 603 E CB 0.764 30.516 29.700 0.086 0.000 0.934 603 E HN 0.613 nan 8.360 nan 0.000 0.459 604 C N 5.236 124.613 119.300 0.129 0.000 2.285 604 C HA 0.703 5.162 4.460 -0.003 0.000 0.335 604 C C 0.745 175.754 174.990 0.030 0.000 1.267 604 C CA -0.078 58.980 59.018 0.067 0.000 1.762 604 C CB -0.757 27.011 27.740 0.046 0.000 2.365 604 C HN 0.829 nan 8.230 nan 0.000 0.527 605 G N 4.884 113.695 108.800 0.019 0.000 2.532 605 G HA2 0.267 4.226 3.960 -0.003 0.000 0.291 605 G HA3 0.267 4.226 3.960 -0.003 0.000 0.291 605 G C 0.479 175.381 174.900 0.002 0.000 1.349 605 G CA -0.241 44.860 45.100 0.002 0.000 1.038 605 G HN 0.754 nan 8.290 nan 0.000 0.518 606 N N -1.107 117.587 118.700 -0.009 0.000 2.322 606 N HA 0.171 4.909 4.740 -0.003 0.000 0.186 606 N C 0.355 175.876 175.510 0.018 0.000 1.037 606 N CA 0.474 53.526 53.050 0.003 0.000 0.869 606 N CB 0.459 38.940 38.487 -0.010 0.000 1.036 606 N HN 0.419 nan 8.380 nan 0.000 0.439 607 I N 1.100 121.672 120.570 0.004 0.000 2.785 607 I HA 0.056 4.224 4.170 -0.003 0.000 0.293 607 I C -1.529 174.600 176.117 0.020 0.000 1.446 607 I CA -0.811 60.513 61.300 0.039 0.000 1.028 607 I CB 2.091 40.158 38.000 0.111 0.000 1.349 607 I HN 0.021 nan 8.210 nan 0.000 0.438 608 D N 6.161 126.585 120.400 0.040 0.000 2.382 608 D HA -0.027 4.612 4.640 -0.003 0.000 0.240 608 D C 0.859 177.210 176.300 0.085 0.000 1.146 608 D CA -0.416 53.606 54.000 0.037 0.000 0.897 608 D CB 1.622 42.440 40.800 0.029 0.000 1.197 608 D HN 0.537 nan 8.370 nan 0.000 0.432 609 L N 1.976 123.247 121.223 0.079 0.000 2.012 609 L HA -0.209 4.129 4.340 -0.003 0.000 0.210 609 L C 1.898 178.901 176.870 0.221 0.000 1.073 609 L CA 1.698 56.616 54.840 0.131 0.000 0.748 609 L CB -1.287 40.825 42.059 0.087 0.000 0.891 609 L HN 0.525 nan 8.230 nan 0.000 0.431 610 N N -0.707 118.076 118.700 0.139 0.000 2.036 610 N HA -0.196 4.543 4.740 -0.003 0.000 0.195 610 N C 1.861 177.455 175.510 0.141 0.000 1.037 610 N CA 1.828 54.943 53.050 0.108 0.000 0.855 610 N CB -0.186 38.328 38.487 0.044 0.000 1.033 610 N HN 0.432 nan 8.380 nan 0.000 0.423 611 S N -0.438 115.348 115.700 0.143 0.000 2.356 611 S HA -0.153 4.315 4.470 -0.003 0.000 0.223 611 S C 1.585 176.301 174.600 0.192 0.000 1.032 611 S CA 1.124 59.408 58.200 0.141 0.000 1.005 611 S CB -0.539 62.735 63.200 0.123 0.000 0.867 611 S HN 0.604 nan 8.310 nan 0.000 0.449 612 W N 2.398 123.735 121.300 0.061 0.000 2.342 612 W HA -0.068 4.592 4.660 -0.001 0.000 0.297 612 W C 1.657 178.241 176.519 0.108 0.000 1.213 612 W CA 1.068 58.459 57.345 0.077 0.000 1.251 612 W CB -0.408 29.096 29.460 0.072 0.000 1.136 612 W HN 0.191 nan 8.180 nan 0.000 0.526 613 L N 0.499 121.850 121.223 0.213 0.000 2.056 613 L HA -0.220 4.118 4.340 -0.003 0.000 0.207 613 L C 2.513 179.409 176.870 0.043 0.000 1.078 613 L CA 1.655 56.554 54.840 0.099 0.000 0.749 613 L CB -0.906 41.368 42.059 0.359 0.000 0.901 613 L HN -0.077 nan 8.230 nan 0.000 0.433 614 K N 0.069 120.526 120.400 0.095 0.000 2.063 614 K HA -0.191 4.128 4.320 -0.003 0.000 0.208 614 K C 2.148 178.739 176.600 -0.014 0.000 1.048 614 K CA 1.298 57.629 56.287 0.073 0.000 0.928 614 K CB -0.062 32.485 32.500 0.079 0.000 0.713 614 K HN 0.273 nan 8.250 nan 0.000 0.442 615 K N 1.391 121.749 120.400 -0.069 0.000 1.973 615 K HA -0.106 4.212 4.320 -0.003 0.000 0.210 615 K C 0.844 177.321 176.600 -0.206 0.000 1.045 615 K CA 0.739 56.955 56.287 -0.119 0.000 0.937 615 K CB -0.159 32.270 32.500 -0.119 0.000 0.721 615 K HN -0.117 nan 8.250 nan 0.000 0.438 616 K N 2.386 122.542 120.400 -0.406 0.000 2.530 616 K HA -0.123 4.196 4.320 -0.003 0.000 0.280 616 K C 0.627 177.081 176.600 -0.243 0.000 1.004 616 K CA 0.718 56.740 56.287 -0.442 0.000 1.071 616 K CB 0.471 32.496 32.500 -0.793 0.000 0.876 616 K HN 0.029 nan 8.250 nan 0.000 0.487 617 K N 1.127 121.419 120.400 -0.179 0.000 2.044 617 K HA -0.013 4.306 4.320 -0.003 0.000 0.204 617 K C 0.103 176.622 176.600 -0.134 0.000 1.049 617 K CA 1.197 57.408 56.287 -0.127 0.000 0.945 617 K CB 0.059 32.504 32.500 -0.092 0.000 0.724 617 K HN 0.794 nan 8.250 nan 0.000 0.440 618 S N -0.402 115.216 115.700 -0.137 0.000 2.547 618 S HA 0.448 4.917 4.470 -0.003 0.000 0.270 618 S C -0.788 173.747 174.600 -0.108 0.000 1.150 618 S CA -1.152 56.969 58.200 -0.130 0.000 0.850 618 S CB 1.062 64.193 63.200 -0.115 0.000 1.118 618 S HN 0.063 nan 8.310 nan 0.000 0.461 619 I N 1.670 122.194 120.570 -0.077 0.000 2.577 619 I HA 0.345 4.514 4.170 -0.003 0.000 0.300 619 I C 0.239 176.348 176.117 -0.013 0.000 0.990 619 I CA -0.540 60.761 61.300 0.001 0.000 1.283 619 I CB 0.782 38.844 38.000 0.104 0.000 1.411 619 I HN 0.839 nan 8.210 nan 0.000 0.515 620 D N 6.441 126.860 120.400 0.032 0.000 2.412 620 D HA 0.044 4.682 4.640 -0.003 0.000 0.257 620 D C -1.689 174.567 176.300 -0.074 0.000 1.217 620 D CA -1.061 52.937 54.000 -0.005 0.000 0.897 620 D CB 0.970 41.811 40.800 0.068 0.000 1.132 620 D HN 0.201 nan 8.370 nan 0.000 0.493 621 P HA -0.164 nan 4.420 nan 0.000 0.217 621 P C 0.638 177.763 177.300 -0.292 0.000 1.151 621 P CA 1.450 64.331 63.100 -0.365 0.000 0.849 621 P CB -0.036 31.253 31.700 -0.684 0.000 0.787 622 W N -0.425 120.862 121.300 -0.022 0.000 2.518 622 W HA 0.053 4.710 4.660 -0.004 0.000 0.273 622 W C 2.445 178.910 176.519 -0.090 0.000 1.247 622 W CA 0.052 57.369 57.345 -0.046 0.000 1.288 622 W CB -0.443 28.991 29.460 -0.043 0.000 1.107 622 W HN 0.047 nan 8.180 nan 0.000 0.586 623 E N 1.327 121.567 120.200 0.065 0.000 2.107 623 E HA -0.207 4.141 4.350 -0.003 0.000 0.191 623 E C 2.286 178.727 176.600 -0.266 0.000 0.982 623 E CA 0.824 57.126 56.400 -0.163 0.000 0.809 623 E CB -0.072 29.542 29.700 -0.144 0.000 0.756 623 E HN 0.218 nan 8.360 nan 0.000 0.459 624 R N 1.132 121.600 120.500 -0.054 0.000 2.091 624 R HA -0.179 4.159 4.340 -0.003 0.000 0.238 624 R C 2.357 178.754 176.300 0.162 0.000 1.136 624 R CA 1.867 58.010 56.100 0.073 0.000 0.959 624 R CB -0.124 30.216 30.300 0.067 0.000 0.856 624 R HN -0.043 nan 8.270 nan 0.000 0.437 625 K N -0.016 120.462 120.400 0.129 0.000 2.057 625 K HA -0.149 4.169 4.320 -0.003 0.000 0.207 625 K C 2.175 178.839 176.600 0.107 0.000 1.049 625 K CA 1.695 58.031 56.287 0.082 0.000 0.931 625 K CB -0.193 32.277 32.500 -0.050 0.000 0.714 625 K HN 0.189 nan 8.250 nan 0.000 0.440 626 S N -0.396 115.327 115.700 0.037 0.000 2.356 626 S HA -0.176 4.293 4.470 -0.003 0.000 0.223 626 S C 1.936 176.612 174.600 0.127 0.000 1.032 626 S CA 1.134 59.342 58.200 0.015 0.000 1.005 626 S CB -0.394 62.744 63.200 -0.104 0.000 0.867 626 S HN 0.374 nan 8.310 nan 0.000 0.449 627 Y N 0.765 121.116 120.300 0.084 0.000 2.200 627 Y HA -0.029 4.520 4.550 -0.002 0.000 0.290 627 Y C 2.279 178.220 175.900 0.069 0.000 1.137 627 Y CA 0.125 58.247 58.100 0.037 0.000 1.163 627 Y CB -1.414 37.066 38.460 0.033 0.000 0.988 627 Y HN 0.501 nan 8.280 nan 0.000 0.518 628 W N 1.729 123.113 121.300 0.139 0.000 2.321 628 W HA -0.308 4.351 4.660 -0.002 0.000 0.306 628 W C 1.679 178.231 176.519 0.054 0.000 1.217 628 W CA 2.184 59.583 57.345 0.090 0.000 1.257 628 W CB -0.089 29.478 29.460 0.178 0.000 1.145 628 W HN 0.136 nan 8.180 nan 0.000 0.509 629 K N 0.005 120.425 120.400 0.032 0.000 2.026 629 K HA -0.211 4.107 4.320 -0.003 0.000 0.208 629 K C 1.647 178.191 176.600 -0.094 0.000 1.048 629 K CA 1.857 58.095 56.287 -0.082 0.000 0.929 629 K CB -0.530 31.973 32.500 0.004 0.000 0.713 629 K HN 0.046 nan 8.250 nan 0.000 0.439 630 N N 0.794 119.486 118.700 -0.014 0.000 2.104 630 N HA -0.155 4.583 4.740 -0.003 0.000 0.190 630 N C 1.750 177.218 175.510 -0.070 0.000 1.024 630 N CA 1.461 54.508 53.050 -0.005 0.000 0.853 630 N CB -0.146 38.373 38.487 0.052 0.000 1.008 630 N HN 0.224 nan 8.380 nan 0.000 0.424 631 M N 0.228 119.701 119.600 -0.211 0.000 2.064 631 M HA -0.076 4.403 4.480 -0.003 0.000 0.260 631 M C 2.107 178.280 176.300 -0.213 0.000 1.073 631 M CA 1.249 56.349 55.300 -0.333 0.000 1.124 631 M CB -0.499 31.776 32.600 -0.543 0.000 1.326 631 M HN 0.032 nan 8.290 nan 0.000 0.410 632 L N 0.006 120.976 121.223 -0.422 0.000 2.043 632 L HA -0.261 4.078 4.340 -0.003 0.000 0.212 632 L C 2.509 179.334 176.870 -0.076 0.000 1.075 632 L CA 1.565 56.206 54.840 -0.331 0.000 0.752 632 L CB -0.733 41.033 42.059 -0.489 0.000 0.891 632 L HN 0.399 nan 8.230 nan 0.000 0.432 633 E N 0.067 120.236 120.200 -0.052 0.000 2.038 633 E HA -0.295 4.053 4.350 -0.003 0.000 0.195 633 E C 2.225 178.884 176.600 0.099 0.000 1.000 633 E CA 1.419 57.852 56.400 0.054 0.000 0.803 633 E CB -0.072 29.651 29.700 0.038 0.000 0.750 633 E HN 0.482 nan 8.360 nan 0.000 0.448 634 A N 0.359 123.235 122.820 0.094 0.000 1.877 634 A HA -0.146 4.173 4.320 -0.003 0.000 0.216 634 A C 2.391 180.014 177.584 0.064 0.000 1.186 634 A CA 1.641 53.746 52.037 0.113 0.000 0.620 634 A CB -0.624 18.497 19.000 0.201 0.000 0.822 634 A HN 0.237 nan 8.150 nan 0.000 0.443 635 V N -0.347 119.612 119.914 0.074 0.000 2.515 635 V HA -0.250 3.869 4.120 -0.003 0.000 0.250 635 V C 2.393 178.468 176.094 -0.032 0.000 1.058 635 V CA 1.985 64.263 62.300 -0.036 0.000 1.064 635 V CB -1.168 30.680 31.823 0.042 0.000 0.675 635 V HN 0.802 nan 8.190 nan 0.000 0.461 636 H N 0.723 119.815 119.070 0.036 0.000 2.321 636 H HA -0.175 4.379 4.556 -0.003 0.000 0.300 636 H C 2.369 177.738 175.328 0.069 0.000 1.087 636 H CA 1.958 58.077 56.048 0.117 0.000 1.319 636 H CB 0.125 29.933 29.762 0.075 0.000 1.379 636 H HN 0.453 nan 8.280 nan 0.000 0.501 637 T N 2.469 116.996 114.554 -0.045 0.000 2.607 637 T HA -0.215 4.133 4.350 -0.003 0.000 0.267 637 T C 2.187 176.813 174.700 -0.123 0.000 1.049 637 T CA 2.164 64.207 62.100 -0.096 0.000 1.162 637 T CB -0.585 68.265 68.868 -0.029 0.000 0.863 637 T HN 0.612 nan 8.240 nan 0.000 0.424 638 I N -0.169 120.247 120.570 -0.257 0.000 2.286 638 I HA -0.202 3.966 4.170 -0.003 0.000 0.248 638 I C 2.293 178.254 176.117 -0.260 0.000 1.115 638 I CA 1.781 62.824 61.300 -0.428 0.000 1.392 638 I CB -0.805 36.790 38.000 -0.675 0.000 1.065 638 I HN 0.313 nan 8.210 nan 0.000 0.418 639 H N 1.004 120.006 119.070 -0.113 0.000 2.421 639 H HA -0.106 4.448 4.556 -0.003 0.000 0.298 639 H C 2.356 177.630 175.328 -0.089 0.000 1.087 639 H CA 1.570 57.577 56.048 -0.068 0.000 1.330 639 H CB -0.009 29.764 29.762 0.018 0.000 1.388 639 H HN 0.511 nan 8.280 nan 0.000 0.526 640 Q N 0.109 119.894 119.800 -0.026 0.000 2.124 640 Q HA -0.164 4.174 4.340 -0.003 0.000 0.202 640 Q C 1.075 176.966 176.000 -0.180 0.000 0.977 640 Q CA 1.305 57.027 55.803 -0.135 0.000 0.850 640 Q CB -0.069 28.530 28.738 -0.232 0.000 0.901 640 Q HN 0.719 nan 8.270 nan 0.000 0.429 641 H N -0.922 118.054 119.070 -0.158 0.000 2.555 641 H HA 0.198 4.752 4.556 -0.003 0.000 0.283 641 H C 0.832 176.096 175.328 -0.107 0.000 1.037 641 H CA 0.606 56.580 56.048 -0.124 0.000 1.169 641 H CB 0.069 29.743 29.762 -0.146 0.000 1.375 641 H HN 0.462 nan 8.280 nan 0.000 0.582 642 G N 0.752 109.542 108.800 -0.017 0.000 2.176 642 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.252 642 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.252 642 G C 0.004 174.858 174.900 -0.077 0.000 1.024 642 G CA 0.095 45.183 45.100 -0.020 0.000 0.755 642 G HN 0.399 nan 8.290 nan 0.000 0.507 643 I N 0.157 120.633 120.570 -0.156 0.000 2.377 643 I HA 0.457 4.626 4.170 -0.003 0.000 0.293 643 I C 0.147 176.205 176.117 -0.098 0.000 0.987 643 I CA -1.043 60.104 61.300 -0.254 0.000 1.185 643 I CB 2.017 39.690 38.000 -0.546 0.000 1.341 643 I HN -0.133 nan 8.210 nan 0.000 0.455 644 V N 6.009 125.906 119.914 -0.028 0.000 2.304 644 V HA 0.115 4.234 4.120 -0.003 0.000 0.278 644 V C 0.981 177.118 176.094 0.072 0.000 1.018 644 V CA -0.480 61.880 62.300 0.100 0.000 0.814 644 V CB 0.897 32.798 31.823 0.130 0.000 1.021 644 V HN 0.751 nan 8.190 nan 0.000 0.440 645 H N 4.401 123.448 119.070 -0.039 0.000 2.289 645 H HA -0.187 4.367 4.556 -0.002 0.000 0.296 645 H C 1.996 177.332 175.328 0.013 0.000 1.091 645 H CA 2.326 58.358 56.048 -0.026 0.000 1.274 645 H CB 0.292 30.033 29.762 -0.035 0.000 1.364 645 H HN 1.022 nan 8.280 nan 0.000 0.490 646 S N -0.578 115.297 115.700 0.291 0.000 3.228 646 S HA -0.256 4.212 4.470 -0.003 0.000 0.282 646 S C 0.025 174.741 174.600 0.193 0.000 1.286 646 S CA 1.770 60.086 58.200 0.193 0.000 1.066 646 S CB -2.086 61.186 63.200 0.120 0.000 1.277 646 S HN 0.703 nan 8.310 nan 0.000 0.661 647 D N -0.024 120.519 120.400 0.238 0.000 3.602 647 D HA 0.379 5.018 4.640 -0.003 0.000 0.275 647 D C -0.502 175.726 176.300 -0.119 0.000 1.348 647 D CA -0.348 53.727 54.000 0.125 0.000 0.768 647 D CB -0.052 40.864 40.800 0.194 0.000 1.373 647 D HN 0.557 nan 8.370 nan 0.000 0.683 648 L N 1.837 122.916 121.223 -0.240 0.000 2.276 648 L HA 0.545 4.883 4.340 -0.003 0.000 0.286 648 L C -0.055 176.618 176.870 -0.329 0.000 1.061 648 L CA -0.289 54.331 54.840 -0.367 0.000 0.807 648 L CB 1.002 42.923 42.059 -0.231 0.000 1.177 648 L HN 0.006 nan 8.230 nan 0.000 0.429 649 K N 3.113 123.296 120.400 -0.362 0.000 2.444 649 K HA 0.510 4.828 4.320 -0.003 0.000 0.252 649 K C -2.172 174.301 176.600 -0.211 0.000 0.993 649 K CA -1.690 54.251 56.287 -0.575 0.000 0.847 649 K CB 0.383 32.607 32.500 -0.460 0.000 1.340 649 K HN -0.049 nan 8.250 nan 0.000 0.446 650 P HA -0.303 nan 4.420 nan 0.000 0.217 650 P C 0.854 178.207 177.300 0.087 0.000 1.151 650 P CA 1.980 65.119 63.100 0.066 0.000 0.849 650 P CB -0.029 31.685 31.700 0.023 0.000 0.787 651 A N -0.092 122.716 122.820 -0.019 0.000 1.971 651 A HA -0.304 4.014 4.320 -0.003 0.000 0.222 651 A C 1.882 179.434 177.584 -0.053 0.000 1.182 651 A CA 2.272 54.294 52.037 -0.025 0.000 0.649 651 A CB -1.897 17.071 19.000 -0.052 0.000 0.818 651 A HN 0.356 nan 8.150 nan 0.000 0.458 652 N N -1.952 116.676 118.700 -0.120 0.000 2.571 652 N HA 0.104 4.842 4.740 -0.003 0.000 0.189 652 N C -0.841 174.371 175.510 -0.496 0.000 1.154 652 N CA -0.033 52.836 53.050 -0.302 0.000 0.907 652 N CB 0.026 38.254 38.487 -0.432 0.000 0.977 652 N HN 0.455 nan 8.380 nan 0.000 0.449 653 F N 0.784 120.689 119.950 -0.075 0.000 2.507 653 F HA 0.415 4.941 4.527 -0.002 0.000 0.325 653 F C -0.337 175.400 175.800 -0.106 0.000 1.116 653 F CA -1.095 56.851 58.000 -0.089 0.000 0.930 653 F CB 1.482 40.419 39.000 -0.104 0.000 1.146 653 F HN -0.202 nan 8.300 nan 0.000 0.447 654 L N 4.766 126.024 121.223 0.058 0.000 2.333 654 L HA 0.591 4.930 4.340 -0.003 0.000 0.280 654 L C -0.740 176.092 176.870 -0.064 0.000 1.004 654 L CA -0.475 54.355 54.840 -0.016 0.000 0.820 654 L CB 1.098 43.140 42.059 -0.028 0.000 1.247 654 L HN 0.494 nan 8.230 nan 0.000 0.416 655 I N 6.182 126.673 120.570 -0.132 0.000 2.406 655 I HA 0.175 4.343 4.170 -0.003 0.000 0.293 655 I C -0.603 175.457 176.117 -0.096 0.000 1.101 655 I CA -0.139 61.045 61.300 -0.192 0.000 1.334 655 I CB 0.549 38.353 38.000 -0.326 0.000 1.421 655 I HN 0.284 nan 8.210 nan 0.000 0.513 656 V N 6.222 126.102 119.914 -0.058 0.000 2.350 656 V HA 0.198 4.316 4.120 -0.003 0.000 0.285 656 V C -0.390 175.699 176.094 -0.009 0.000 1.014 656 V CA -0.624 61.664 62.300 -0.021 0.000 0.831 656 V CB 1.134 32.957 31.823 0.000 0.000 1.000 656 V HN 0.779 nan 8.190 nan 0.000 0.433 657 D N 3.925 124.320 120.400 -0.007 0.000 2.812 657 D HA -0.159 4.480 4.640 -0.003 0.000 0.237 657 D C 1.145 177.451 176.300 0.010 0.000 1.162 657 D CA 1.411 55.414 54.000 0.004 0.000 0.740 657 D CB -1.025 39.783 40.800 0.012 0.000 1.000 657 D HN 1.371 nan 8.370 nan 0.000 0.416 658 G N 0.153 108.953 108.800 0.001 0.000 2.395 658 G HA2 -0.164 3.795 3.960 -0.003 0.000 0.292 658 G HA3 -0.164 3.795 3.960 -0.003 0.000 0.292 658 G C 0.079 175.029 174.900 0.083 0.000 0.953 658 G CA 0.983 46.101 45.100 0.029 0.000 1.207 658 G HN 0.633 nan 8.290 nan 0.000 0.503 659 M N -0.149 119.478 119.600 0.045 0.000 2.333 659 M HA 0.470 4.948 4.480 -0.003 0.000 0.286 659 M C -0.696 175.580 176.300 -0.039 0.000 1.113 659 M CA -0.738 54.600 55.300 0.065 0.000 0.959 659 M CB 1.194 33.825 32.600 0.051 0.000 1.776 659 M HN 0.074 nan 8.290 nan 0.000 0.492 660 L N 4.894 126.077 121.223 -0.067 0.000 2.367 660 L HA 0.448 4.786 4.340 -0.003 0.000 0.275 660 L C -0.326 176.577 176.870 0.056 0.000 1.129 660 L CA -0.083 54.690 54.840 -0.111 0.000 0.839 660 L CB 0.688 42.600 42.059 -0.245 0.000 1.133 660 L HN 0.630 nan 8.230 nan 0.000 0.453 661 K N 3.869 124.337 120.400 0.113 0.000 2.443 661 K HA 0.357 4.675 4.320 -0.003 0.000 0.252 661 K C -1.080 175.602 176.600 0.137 0.000 0.933 661 K CA -1.085 55.277 56.287 0.126 0.000 0.792 661 K CB 2.815 35.339 32.500 0.040 0.000 1.185 661 K HN 0.258 nan 8.250 nan 0.000 0.425 662 L N 5.164 126.444 121.223 0.095 0.000 2.477 662 L HA 0.137 4.475 4.340 -0.003 0.000 0.272 662 L C 0.705 177.464 176.870 -0.185 0.000 1.157 662 L CA 0.475 55.188 54.840 -0.212 0.000 0.889 662 L CB 0.125 42.128 42.059 -0.093 0.000 1.158 662 L HN 0.746 nan 8.230 nan 0.000 0.473 663 I N 0.430 120.837 120.570 -0.271 0.000 3.928 663 I HA 0.478 4.647 4.170 -0.003 0.000 0.335 663 I C -0.532 175.381 176.117 -0.340 0.000 1.325 663 I CA -0.116 61.036 61.300 -0.247 0.000 1.107 663 I CB 0.076 37.966 38.000 -0.183 0.000 1.014 663 I HN 0.689 nan 8.210 nan 0.000 0.400 664 D N -0.510 119.658 120.400 -0.386 0.000 2.734 664 D HA 0.236 4.874 4.640 -0.003 0.000 0.224 664 D C -0.640 175.512 176.300 -0.246 0.000 1.222 664 D CA -0.561 53.195 54.000 -0.406 0.000 0.761 664 D CB 0.792 41.455 40.800 -0.227 0.000 1.569 664 D HN -0.073 nan 8.370 nan 0.000 0.477 665 F N 2.006 121.790 119.950 -0.277 0.000 2.678 665 F HA 0.436 4.961 4.527 -0.003 0.000 0.305 665 F C 1.976 177.326 175.800 -0.751 0.000 1.090 665 F CA -0.033 57.713 58.000 -0.423 0.000 1.272 665 F CB 0.296 39.113 39.000 -0.305 0.000 1.060 665 F HN 0.705 nan 8.300 nan 0.000 0.576 666 G N 1.099 109.561 108.800 -0.564 0.000 2.249 666 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.273 666 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.273 666 G C 1.133 175.888 174.900 -0.241 0.000 1.036 666 G CA 0.830 45.628 45.100 -0.504 0.000 0.824 666 G HN 0.441 nan 8.290 nan 0.000 0.504 667 I N 0.352 120.840 120.570 -0.135 0.000 2.385 667 I HA 0.126 4.294 4.170 -0.003 0.000 0.244 667 I C 2.255 178.360 176.117 -0.021 0.000 1.089 667 I CA 0.855 62.122 61.300 -0.056 0.000 1.410 667 I CB -0.271 37.734 38.000 0.009 0.000 1.117 667 I HN 0.352 nan 8.210 nan 0.000 0.429 668 A N 3.312 126.144 122.820 0.020 0.000 2.752 668 A HA 0.006 4.325 4.320 -0.003 0.000 0.292 668 A C -0.115 177.501 177.584 0.054 0.000 1.597 668 A CA 0.032 52.135 52.037 0.109 0.000 1.241 668 A CB -1.253 17.892 19.000 0.242 0.000 1.061 668 A HN 0.588 nan 8.150 nan 0.000 0.576 669 N N 1.539 120.246 118.700 0.012 0.000 3.025 669 N HA 0.417 5.156 4.740 -0.003 0.000 0.315 669 N C -0.531 174.980 175.510 0.002 0.000 1.511 669 N CA -0.427 52.623 53.050 -0.000 0.000 1.097 669 N CB 0.607 39.084 38.487 -0.017 0.000 1.395 669 N HN 0.564 nan 8.380 nan 0.000 0.511 670 Q N -0.103 119.718 119.800 0.035 0.000 2.617 670 Q HA 0.518 4.856 4.340 -0.003 0.000 0.270 670 Q C -2.014 174.038 176.000 0.087 0.000 0.967 670 Q CA -0.334 55.487 55.803 0.030 0.000 0.887 670 Q CB 1.357 30.078 28.738 -0.028 0.000 1.516 670 Q HN 0.276 nan 8.270 nan 0.000 0.395 682 S N 0.089 115.795 115.700 0.009 0.000 2.626 682 S HA 0.390 4.858 4.470 -0.003 0.000 0.257 682 S C 0.413 175.019 174.600 0.012 0.000 1.288 682 S CA -0.319 57.887 58.200 0.011 0.000 0.980 682 S CB 1.093 64.301 63.200 0.014 0.000 0.975 682 S HN 0.115 nan 8.310 nan 0.000 0.577 683 Q N 0.075 119.883 119.800 0.013 0.000 2.377 683 Q HA 0.566 4.904 4.340 -0.003 0.000 0.249 683 Q C -0.543 175.468 176.000 0.019 0.000 1.005 683 Q CA -0.160 55.652 55.803 0.014 0.000 0.912 683 Q CB 1.331 30.077 28.738 0.013 0.000 1.223 683 Q HN 0.588 nan 8.270 nan 0.000 0.459 684 V N 1.927 121.853 119.914 0.020 0.000 2.886 684 V HA 0.552 4.671 4.120 -0.003 0.000 0.368 684 V C -0.482 175.630 176.094 0.031 0.000 1.313 684 V CA -0.208 62.108 62.300 0.027 0.000 1.491 684 V CB 0.537 32.375 31.823 0.024 0.000 1.345 684 V HN 0.674 nan 8.190 nan 0.000 0.646 685 G N 1.479 110.299 108.800 0.032 0.000 2.716 685 G HA2 0.500 4.458 3.960 -0.003 0.000 0.333 685 G HA3 0.500 4.458 3.960 -0.003 0.000 0.333 685 G C 0.013 174.945 174.900 0.054 0.000 1.168 685 G CA -0.197 44.926 45.100 0.038 0.000 1.064 685 G HN 0.485 nan 8.290 nan 0.000 0.479 686 T N 0.809 115.413 114.554 0.083 0.000 2.907 686 T HA 0.117 4.465 4.350 -0.003 0.000 0.298 686 T C 1.060 175.837 174.700 0.128 0.000 1.017 686 T CA -0.342 61.824 62.100 0.110 0.000 1.118 686 T CB 2.443 71.410 68.868 0.165 0.000 0.948 686 T HN 0.257 nan 8.240 nan 0.000 0.531 687 V N 2.380 122.349 119.914 0.092 0.000 3.542 687 V HA 0.064 4.182 4.120 -0.003 0.000 0.296 687 V C 1.455 177.604 176.094 0.091 0.000 1.364 687 V CA 0.149 62.496 62.300 0.079 0.000 1.118 687 V CB -0.734 31.097 31.823 0.013 0.000 0.972 687 V HN 0.674 nan 8.190 nan 0.000 0.430 688 N N 0.346 119.101 118.700 0.092 0.000 2.348 688 N HA -0.125 4.613 4.740 -0.003 0.000 0.185 688 N C 0.875 176.328 175.510 -0.094 0.000 1.019 688 N CA 1.613 54.646 53.050 -0.029 0.000 0.880 688 N CB -0.170 38.210 38.487 -0.178 0.000 0.965 688 N HN 0.701 nan 8.380 nan 0.000 0.437 689 Y N -0.585 119.813 120.300 0.163 0.000 2.467 689 Y HA 0.316 4.864 4.550 -0.003 0.000 0.250 689 Y C 0.779 176.865 175.900 0.311 0.000 1.155 689 Y CA -0.553 57.682 58.100 0.226 0.000 1.249 689 Y CB 0.177 38.726 38.460 0.148 0.000 1.146 689 Y HN -0.073 nan 8.280 nan 0.000 0.524 690 M N 4.085 123.874 119.600 0.315 0.000 2.219 690 M HA 0.221 4.700 4.480 -0.003 0.000 0.353 690 M C -2.502 173.787 176.300 -0.018 0.000 1.304 690 M CA -1.817 53.573 55.300 0.150 0.000 1.115 690 M CB 0.675 33.293 32.600 0.030 0.000 1.664 690 M HN -0.166 nan 8.290 nan 0.000 0.459 691 P HA 0.184 nan 4.420 nan 0.000 0.275 691 P C -2.519 174.360 177.300 -0.702 0.000 1.228 691 P CA -1.255 61.277 63.100 -0.948 0.000 0.786 691 P CB -0.038 31.388 31.700 -0.456 0.000 0.927 692 P HA -0.113 nan 4.420 nan 0.000 0.230 692 P C 0.874 177.980 177.300 -0.323 0.000 1.158 692 P CA 1.242 64.026 63.100 -0.526 0.000 0.769 692 P CB 0.201 31.581 31.700 -0.534 0.000 0.807 693 E N 0.984 121.009 120.200 -0.292 0.000 2.028 693 E HA -0.096 4.252 4.350 -0.003 0.000 0.191 693 E C 2.402 178.920 176.600 -0.137 0.000 0.988 693 E CA 1.425 57.725 56.400 -0.167 0.000 0.799 693 E CB -1.294 28.336 29.700 -0.118 0.000 0.755 693 E HN 0.114 nan 8.360 nan 0.000 0.447 694 A N 0.999 123.734 122.820 -0.142 0.000 1.896 694 A HA -0.285 4.034 4.320 -0.003 0.000 0.220 694 A C 2.291 179.809 177.584 -0.110 0.000 1.206 694 A CA 2.125 54.099 52.037 -0.105 0.000 0.647 694 A CB -0.975 17.966 19.000 -0.098 0.000 0.828 694 A HN 0.245 nan 8.150 nan 0.000 0.455 695 I N -1.153 119.328 120.570 -0.148 0.000 2.333 695 I HA -0.181 3.987 4.170 -0.003 0.000 0.246 695 I C 2.427 178.469 176.117 -0.126 0.000 1.106 695 I CA 1.458 62.669 61.300 -0.147 0.000 1.411 695 I CB -0.223 37.660 38.000 -0.195 0.000 1.082 695 I HN 0.228 nan 8.210 nan 0.000 0.420 696 K N 0.252 120.578 120.400 -0.123 0.000 2.057 696 K HA -0.160 4.158 4.320 -0.003 0.000 0.206 696 K C 0.785 177.343 176.600 -0.069 0.000 1.050 696 K CA 0.964 57.196 56.287 -0.090 0.000 0.935 696 K CB -0.241 32.208 32.500 -0.086 0.000 0.715 696 K HN 0.094 nan 8.250 nan 0.000 0.439 697 D N 1.180 121.538 120.400 -0.071 0.000 2.597 697 D HA -0.011 4.628 4.640 -0.003 0.000 0.228 697 D C -0.459 175.812 176.300 -0.048 0.000 1.120 697 D CA 0.455 54.423 54.000 -0.053 0.000 1.083 697 D CB 0.032 40.801 40.800 -0.052 0.000 1.116 697 D HN -0.052 nan 8.370 nan 0.000 0.487 710 K N 0.364 120.753 120.400 -0.018 0.000 2.374 710 K HA 0.360 4.679 4.320 -0.003 0.000 0.196 710 K C -0.645 175.945 176.600 -0.017 0.000 1.023 710 K CA 0.147 56.423 56.287 -0.019 0.000 1.103 710 K CB -0.163 32.320 32.500 -0.028 0.000 0.848 710 K HN 0.264 nan 8.250 nan 0.000 0.528 711 I N 2.022 122.584 120.570 -0.012 0.000 2.505 711 I HA -0.079 4.090 4.170 -0.003 0.000 0.287 711 I C 0.634 176.759 176.117 0.014 0.000 1.104 711 I CA 0.296 61.597 61.300 0.001 0.000 1.387 711 I CB 0.511 38.513 38.000 0.004 0.000 1.404 711 I HN 0.029 nan 8.210 nan 0.000 0.528 712 S N 6.175 121.890 115.700 0.024 0.000 2.851 712 S HA 0.648 5.116 4.470 -0.003 0.000 0.313 712 S C -2.297 172.324 174.600 0.035 0.000 1.163 712 S CA -1.233 56.980 58.200 0.021 0.000 0.850 712 S CB 1.537 64.739 63.200 0.002 0.000 1.245 712 S HN 0.247 nan 8.310 nan 0.000 0.558 713 P HA -0.007 nan 4.420 nan 0.000 0.218 713 P C 1.135 178.402 177.300 -0.054 0.000 1.149 713 P CA 1.108 64.105 63.100 -0.172 0.000 0.817 713 P CB 0.011 31.373 31.700 -0.563 0.000 0.785 714 K N -0.148 120.247 120.400 -0.008 0.000 2.074 714 K HA -0.110 4.208 4.320 -0.003 0.000 0.209 714 K C 2.096 178.789 176.600 0.153 0.000 1.048 714 K CA 1.602 57.932 56.287 0.073 0.000 0.926 714 K CB -1.267 31.273 32.500 0.067 0.000 0.713 714 K HN 0.170 nan 8.250 nan 0.000 0.444 715 S N 1.638 117.414 115.700 0.127 0.000 2.374 715 S HA -0.183 4.285 4.470 -0.003 0.000 0.227 715 S C 1.613 176.360 174.600 0.245 0.000 1.037 715 S CA 1.863 60.158 58.200 0.158 0.000 1.024 715 S CB -0.357 62.896 63.200 0.089 0.000 0.861 715 S HN 0.368 nan 8.310 nan 0.000 0.456 716 D N 0.566 121.108 120.400 0.237 0.000 2.178 716 D HA -0.042 4.597 4.640 -0.003 0.000 0.202 716 D C 1.840 178.312 176.300 0.287 0.000 0.974 716 D CA 0.608 54.773 54.000 0.276 0.000 0.841 716 D CB -0.093 40.935 40.800 0.381 0.000 0.953 716 D HN 0.160 nan 8.370 nan 0.000 0.478 717 V N 0.558 120.634 119.914 0.269 0.000 2.295 717 V HA -0.219 3.900 4.120 -0.003 0.000 0.246 717 V C 2.027 178.310 176.094 0.315 0.000 1.049 717 V CA 1.288 63.748 62.300 0.267 0.000 1.024 717 V CB -0.648 31.303 31.823 0.214 0.000 0.648 717 V HN 0.510 nan 8.190 nan 0.000 0.447 718 W N 1.428 122.826 121.300 0.163 0.000 2.318 718 W HA -0.262 4.397 4.660 -0.001 0.000 0.313 718 W C 2.491 179.130 176.519 0.201 0.000 1.221 718 W CA 2.470 59.913 57.345 0.164 0.000 1.266 718 W CB -0.518 29.020 29.460 0.130 0.000 1.150 718 W HN 0.376 nan 8.180 nan 0.000 0.496 719 S N 1.359 117.341 115.700 0.470 0.000 2.356 719 S HA -0.202 4.266 4.470 -0.003 0.000 0.223 719 S C 1.988 176.783 174.600 0.324 0.000 1.032 719 S CA 1.601 60.045 58.200 0.407 0.000 1.005 719 S CB -0.923 62.475 63.200 0.330 0.000 0.867 719 S HN 0.266 nan 8.310 nan 0.000 0.449 720 L N 1.321 122.727 121.223 0.305 0.000 2.079 720 L HA -0.104 4.234 4.340 -0.003 0.000 0.210 720 L C 2.728 179.866 176.870 0.447 0.000 1.081 720 L CA 1.138 56.203 54.840 0.376 0.000 0.752 720 L CB -1.096 41.160 42.059 0.329 0.000 0.896 720 L HN 0.453 nan 8.230 nan 0.000 0.433 721 G N -0.684 108.279 108.800 0.273 0.000 2.459 721 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.217 721 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.217 721 G C 1.613 176.543 174.900 0.051 0.000 1.183 721 G CA 1.045 46.191 45.100 0.076 0.000 0.776 721 G HN 0.453 nan 8.290 nan 0.000 0.552 722 C N 0.532 119.833 119.300 0.003 0.000 2.401 722 C HA -0.058 4.400 4.460 -0.003 0.000 0.276 722 C C 2.852 178.008 174.990 0.277 0.000 1.233 722 C CA 0.665 59.701 59.018 0.031 0.000 1.753 722 C CB -1.162 26.575 27.740 -0.005 0.000 2.029 722 C HN 0.476 nan 8.230 nan 0.000 0.478 723 I N 0.158 120.966 120.570 0.395 0.000 2.179 723 I HA -0.196 3.972 4.170 -0.003 0.000 0.242 723 I C 2.543 178.852 176.117 0.320 0.000 1.088 723 I CA 1.279 62.823 61.300 0.408 0.000 1.357 723 I CB -0.550 37.641 38.000 0.318 0.000 1.051 723 I HN 0.263 nan 8.210 nan 0.000 0.409 724 L N 0.173 121.520 121.223 0.205 0.000 2.017 724 L HA -0.269 4.070 4.340 -0.003 0.000 0.208 724 L C 2.521 179.388 176.870 -0.006 0.000 1.073 724 L CA 1.847 56.678 54.840 -0.015 0.000 0.745 724 L CB -0.940 40.808 42.059 -0.519 0.000 0.894 724 L HN 0.184 nan 8.230 nan 0.000 0.432 725 Y N -1.150 119.104 120.300 -0.077 0.000 2.102 725 Y HA -0.409 4.140 4.550 -0.001 0.000 0.280 725 Y C 2.547 178.476 175.900 0.048 0.000 1.178 725 Y CA 2.472 60.555 58.100 -0.029 0.000 1.146 725 Y CB -0.658 37.802 38.460 0.001 0.000 0.968 725 Y HN 0.406 nan 8.280 nan 0.000 0.504 726 Y N -0.171 120.262 120.300 0.223 0.000 2.181 726 Y HA -0.299 4.250 4.550 -0.001 0.000 0.288 726 Y C 2.286 178.220 175.900 0.057 0.000 1.146 726 Y CA 2.061 60.254 58.100 0.155 0.000 1.164 726 Y CB -0.287 38.286 38.460 0.187 0.000 0.982 726 Y HN 0.127 nan 8.280 nan 0.000 0.515 727 M N -1.076 118.644 119.600 0.201 0.000 2.175 727 M HA -0.192 4.286 4.480 -0.003 0.000 0.264 727 M C 1.874 178.100 176.300 -0.124 0.000 1.063 727 M CA 1.881 57.231 55.300 0.083 0.000 1.119 727 M CB -0.730 31.963 32.600 0.154 0.000 1.377 727 M HN 0.208 nan 8.290 nan 0.000 0.415 728 T N -0.058 114.341 114.554 -0.257 0.000 2.564 728 T HA -0.150 4.198 4.350 -0.003 0.000 0.259 728 T C 1.549 175.934 174.700 -0.525 0.000 1.087 728 T CA 1.539 63.322 62.100 -0.528 0.000 1.184 728 T CB -0.427 67.900 68.868 -0.901 0.000 0.864 728 T HN 0.274 nan 8.240 nan 0.000 0.403 729 Y N 0.447 120.514 120.300 -0.388 0.000 2.476 729 Y HA 0.367 4.914 4.550 -0.004 0.000 0.283 729 Y C 2.220 177.934 175.900 -0.309 0.000 1.109 729 Y CA 0.288 58.157 58.100 -0.387 0.000 1.246 729 Y CB -0.036 38.079 38.460 -0.574 0.000 1.068 729 Y HN 0.520 nan 8.280 nan 0.000 0.552 730 G N -0.821 107.847 108.800 -0.219 0.000 2.697 730 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.200 730 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.200 730 G C 0.436 175.043 174.900 -0.488 0.000 1.106 730 G CA -0.414 44.458 45.100 -0.380 0.000 0.748 730 G HN 0.153 nan 8.290 nan 0.000 0.503 731 K N 1.186 121.512 120.400 -0.123 0.000 2.168 731 K HA 0.613 4.932 4.320 -0.003 0.000 0.239 731 K C 0.603 177.401 176.600 0.330 0.000 0.999 731 K CA 0.107 56.452 56.287 0.097 0.000 0.900 731 K CB 1.529 34.073 32.500 0.072 0.000 1.111 731 K HN 0.381 nan 8.250 nan 0.000 0.452 732 T N -1.759 112.995 114.554 0.333 0.000 2.816 732 T HA 0.179 4.527 4.350 -0.003 0.000 0.282 732 T C -1.928 172.666 174.700 -0.176 0.000 0.993 732 T CA -1.645 60.513 62.100 0.096 0.000 0.994 732 T CB 0.953 69.706 68.868 -0.193 0.000 1.025 732 T HN 0.177 nan 8.240 nan 0.000 0.529 733 P HA -0.034 nan 4.420 nan 0.000 0.216 733 P C 0.402 177.201 177.300 -0.834 0.000 1.153 733 P CA 1.394 63.843 63.100 -1.085 0.000 0.858 733 P CB -0.090 30.753 31.700 -1.428 0.000 0.789 734 F N -1.976 117.861 119.950 -0.188 0.000 2.791 734 F HA 0.320 4.846 4.527 -0.002 0.000 0.308 734 F C 2.001 177.759 175.800 -0.070 0.000 1.138 734 F CA -0.321 57.611 58.000 -0.114 0.000 1.294 734 F CB -0.566 38.353 39.000 -0.135 0.000 0.975 734 F HN -0.136 nan 8.300 nan 0.000 0.512 735 Q N 0.420 120.248 119.800 0.046 0.000 2.224 735 Q HA -0.209 4.129 4.340 -0.003 0.000 0.203 735 Q C 1.575 177.611 176.000 0.061 0.000 0.970 735 Q CA 1.608 57.444 55.803 0.055 0.000 0.865 735 Q CB 0.263 29.042 28.738 0.068 0.000 0.922 735 Q HN 0.469 nan 8.270 nan 0.000 0.445 736 Q N 0.352 120.184 119.800 0.053 0.000 2.049 736 Q HA 0.011 4.349 4.340 -0.003 0.000 0.198 736 Q C 0.458 176.494 176.000 0.060 0.000 0.971 736 Q CA 0.664 56.495 55.803 0.047 0.000 0.833 736 Q CB -0.223 28.534 28.738 0.031 0.000 0.896 736 Q HN 0.329 nan 8.270 nan 0.000 0.434 737 I N 2.057 122.679 120.570 0.087 0.000 2.845 737 I HA -0.137 4.031 4.170 -0.003 0.000 0.296 737 I C 1.080 177.232 176.117 0.059 0.000 1.216 737 I CA 0.569 61.918 61.300 0.081 0.000 1.438 737 I CB 0.385 38.443 38.000 0.098 0.000 1.342 737 I HN 0.309 nan 8.210 nan 0.000 0.577 738 I N 1.485 122.082 120.570 0.045 0.000 4.403 738 I HA 0.210 4.378 4.170 -0.003 0.000 0.331 738 I C 0.759 176.893 176.117 0.029 0.000 1.327 738 I CA -0.116 61.206 61.300 0.036 0.000 1.175 738 I CB 0.038 38.058 38.000 0.033 0.000 1.165 738 I HN 0.543 nan 8.210 nan 0.000 0.413 739 N N 2.848 121.565 118.700 0.029 0.000 2.439 739 N HA 0.032 4.770 4.740 -0.003 0.000 0.243 739 N C 0.713 176.232 175.510 0.015 0.000 1.088 739 N CA -0.249 52.815 53.050 0.024 0.000 0.940 739 N CB 0.683 39.188 38.487 0.030 0.000 1.180 739 N HN 0.193 nan 8.380 nan 0.000 0.505 740 Q N 2.668 122.473 119.800 0.007 0.000 2.118 740 Q HA -0.258 4.080 4.340 -0.003 0.000 0.211 740 Q C 1.767 177.749 176.000 -0.030 0.000 0.998 740 Q CA 1.528 57.325 55.803 -0.011 0.000 0.872 740 Q CB -0.382 28.351 28.738 -0.009 0.000 0.925 740 Q HN 0.798 nan 8.270 nan 0.000 0.414 741 I N 0.239 120.806 120.570 -0.005 0.000 2.286 741 I HA -0.268 3.900 4.170 -0.003 0.000 0.248 741 I C 1.776 177.935 176.117 0.070 0.000 1.115 741 I CA 1.149 62.452 61.300 0.005 0.000 1.392 741 I CB 0.061 38.092 38.000 0.053 0.000 1.065 741 I HN 0.049 nan 8.210 nan 0.000 0.418 742 S N 0.685 116.436 115.700 0.085 0.000 2.345 742 S HA -0.212 4.256 4.470 -0.003 0.000 0.220 742 S C 1.890 176.487 174.600 -0.004 0.000 1.031 742 S CA 1.372 59.632 58.200 0.101 0.000 0.996 742 S CB -0.359 62.878 63.200 0.061 0.000 0.882 742 S HN 0.360 nan 8.310 nan 0.000 0.445 743 K N 0.596 120.965 120.400 -0.052 0.000 2.071 743 K HA -0.237 4.081 4.320 -0.003 0.000 0.217 743 K C 1.868 178.299 176.600 -0.281 0.000 1.054 743 K CA 1.553 57.752 56.287 -0.146 0.000 0.937 743 K CB -0.380 32.071 32.500 -0.082 0.000 0.719 743 K HN 0.108 nan 8.250 nan 0.000 0.454 744 L N 0.678 121.765 121.223 -0.227 0.000 1.955 744 L HA -0.254 4.084 4.340 -0.003 0.000 0.213 744 L C 2.444 179.124 176.870 -0.317 0.000 1.072 744 L CA 1.931 56.591 54.840 -0.301 0.000 0.755 744 L CB -1.055 40.811 42.059 -0.322 0.000 0.888 744 L HN 0.376 nan 8.230 nan 0.000 0.432 745 H N -0.772 118.199 119.070 -0.165 0.000 2.394 745 H HA -0.191 4.363 4.556 -0.003 0.000 0.297 745 H C 2.085 177.303 175.328 -0.183 0.000 1.113 745 H CA 1.600 57.567 56.048 -0.135 0.000 1.277 745 H CB -0.372 29.343 29.762 -0.078 0.000 1.370 745 H HN 0.435 nan 8.280 nan 0.000 0.506 746 A N 1.239 123.963 122.820 -0.161 0.000 1.845 746 A HA -0.135 4.183 4.320 -0.003 0.000 0.215 746 A C 2.733 179.953 177.584 -0.607 0.000 1.195 746 A CA 1.383 53.189 52.037 -0.386 0.000 0.616 746 A CB -0.922 17.751 19.000 -0.546 0.000 0.832 746 A HN 0.290 nan 8.150 nan 0.000 0.443 747 I N 0.231 120.275 120.570 -0.877 0.000 2.185 747 I HA -0.300 3.868 4.170 -0.003 0.000 0.246 747 I C 2.298 178.202 176.117 -0.355 0.000 1.088 747 I CA 2.112 62.901 61.300 -0.851 0.000 1.347 747 I CB -0.303 37.306 38.000 -0.653 0.000 1.041 747 I HN 0.630 nan 8.210 nan 0.000 0.415 748 I N -2.155 118.255 120.570 -0.266 0.000 3.728 748 I HA 0.113 4.281 4.170 -0.003 0.000 0.307 748 I C 0.429 176.512 176.117 -0.056 0.000 1.276 748 I CA -0.028 61.175 61.300 -0.162 0.000 1.285 748 I CB -0.163 37.742 38.000 -0.158 0.000 1.038 748 I HN 0.001 nan 8.210 nan 0.000 0.445 749 D N 3.216 123.605 120.400 -0.019 0.000 2.347 749 D HA 0.220 4.858 4.640 -0.003 0.000 0.235 749 D C -1.384 174.990 176.300 0.123 0.000 1.149 749 D CA -2.644 51.392 54.000 0.060 0.000 0.850 749 D CB 1.380 42.234 40.800 0.090 0.000 1.061 749 D HN 0.013 nan 8.370 nan 0.000 0.487 750 P HA -0.129 nan 4.420 nan 0.000 0.218 750 P C 0.785 178.167 177.300 0.137 0.000 1.149 750 P CA 0.683 63.859 63.100 0.127 0.000 0.817 750 P CB 0.340 32.093 31.700 0.089 0.000 0.785 751 N N -0.808 117.960 118.700 0.114 0.000 2.137 751 N HA -0.157 4.582 4.740 -0.003 0.000 0.190 751 N C 1.092 176.673 175.510 0.118 0.000 1.017 751 N CA 0.946 54.053 53.050 0.095 0.000 0.859 751 N CB -1.387 37.142 38.487 0.070 0.000 1.002 751 N HN 0.333 nan 8.380 nan 0.000 0.428 752 H N 2.238 121.362 119.070 0.090 0.000 3.026 752 H HA 0.100 4.654 4.556 -0.003 0.000 0.289 752 H C -0.483 174.931 175.328 0.145 0.000 1.022 752 H CA 0.469 56.590 56.048 0.121 0.000 1.477 752 H CB -0.052 29.808 29.762 0.164 0.000 1.510 752 H HN 0.168 nan 8.280 nan 0.000 0.535 753 E N 5.124 125.355 120.200 0.051 0.000 2.151 753 E HA 0.222 4.571 4.350 -0.003 0.000 0.275 753 E C -0.186 176.431 176.600 0.029 0.000 0.936 753 E CA -0.968 55.491 56.400 0.098 0.000 0.777 753 E CB 1.654 31.373 29.700 0.031 0.000 1.108 753 E HN 0.466 nan 8.360 nan 0.000 0.401 754 I N 2.840 123.419 120.570 0.015 0.000 2.556 754 I HA -0.028 4.141 4.170 -0.003 0.000 0.284 754 I C 0.704 176.549 176.117 -0.454 0.000 1.114 754 I CA 0.315 61.421 61.300 -0.324 0.000 1.418 754 I CB 0.317 37.978 38.000 -0.565 0.000 1.394 754 I HN 0.386 nan 8.210 nan 0.000 0.552 755 E N 5.276 125.194 120.200 -0.470 0.000 2.373 755 E HA 0.200 4.548 4.350 -0.003 0.000 0.267 755 E C -1.073 175.104 176.600 -0.704 0.000 1.032 755 E CA 0.122 56.277 56.400 -0.407 0.000 0.889 755 E CB 0.628 30.137 29.700 -0.318 0.000 0.984 755 E HN 0.344 nan 8.360 nan 0.000 0.425 756 F N 3.080 122.947 119.950 -0.138 0.000 2.531 756 F HA 0.263 4.787 4.527 -0.004 0.000 0.333 756 F C -2.131 173.594 175.800 -0.124 0.000 1.292 756 F CA -2.314 55.611 58.000 -0.126 0.000 1.184 756 F CB 0.775 39.794 39.000 0.032 0.000 1.426 756 F HN 0.182 nan 8.300 nan 0.000 0.559 757 P HA -0.055 nan 4.420 nan 0.000 0.261 757 P C -0.414 176.955 177.300 0.114 0.000 1.173 757 P CA 0.341 63.392 63.100 -0.081 0.000 0.760 757 P CB 0.563 32.138 31.700 -0.210 0.000 0.783 758 D N 2.480 122.915 120.400 0.057 0.000 2.424 758 D HA 0.232 4.870 4.640 -0.003 0.000 0.244 758 D C 0.622 176.941 176.300 0.031 0.000 1.134 758 D CA 0.566 54.594 54.000 0.047 0.000 0.881 758 D CB 0.046 40.856 40.800 0.016 0.000 1.191 758 D HN 0.247 nan 8.370 nan 0.000 0.445 759 I N -1.109 119.459 120.570 -0.003 0.000 3.174 759 I HA 0.430 4.599 4.170 -0.003 0.000 0.313 759 I C -1.938 174.138 176.117 -0.069 0.000 1.155 759 I CA -2.325 58.943 61.300 -0.054 0.000 0.977 759 I CB 1.486 39.410 38.000 -0.126 0.000 1.248 759 I HN 0.042 nan 8.210 nan 0.000 0.453 760 P HA -0.160 nan 4.420 nan 0.000 0.216 760 P C -0.222 177.032 177.300 -0.076 0.000 1.157 760 P CA 1.462 64.516 63.100 -0.077 0.000 0.880 760 P CB 0.010 31.649 31.700 -0.102 0.000 0.791 761 E N 0.116 120.248 120.200 -0.114 0.000 1.893 761 E HA 0.078 4.426 4.350 -0.003 0.000 0.269 761 E C 0.539 177.076 176.600 -0.105 0.000 1.129 761 E CA -0.112 56.229 56.400 -0.098 0.000 0.904 761 E CB 0.196 29.814 29.700 -0.138 0.000 1.077 761 E HN 0.283 nan 8.360 nan 0.000 0.407 762 K N 1.584 121.953 120.400 -0.052 0.000 2.432 762 K HA -0.071 4.247 4.320 -0.003 0.000 0.196 762 K C 0.855 177.433 176.600 -0.038 0.000 1.038 762 K CA 0.604 56.861 56.287 -0.050 0.000 0.986 762 K CB 0.293 32.779 32.500 -0.023 0.000 0.782 762 K HN 0.399 nan 8.250 nan 0.000 0.485 763 D N 1.324 121.730 120.400 0.011 0.000 2.085 763 D HA -0.164 4.475 4.640 -0.003 0.000 0.199 763 D C 1.926 178.140 176.300 -0.144 0.000 0.981 763 D CA 0.793 54.859 54.000 0.109 0.000 0.834 763 D CB -0.230 40.755 40.800 0.308 0.000 0.992 763 D HN 0.027 nan 8.370 nan 0.000 0.457 764 L N 1.603 122.569 121.223 -0.428 0.000 2.021 764 L HA -0.267 4.071 4.340 -0.003 0.000 0.215 764 L C 2.314 178.848 176.870 -0.560 0.000 1.074 764 L CA 1.782 56.089 54.840 -0.889 0.000 0.760 764 L CB -0.861 40.733 42.059 -0.775 0.000 0.889 764 L HN 0.019 nan 8.230 nan 0.000 0.433 765 Q N -1.070 118.526 119.800 -0.339 0.000 2.061 765 Q HA -0.273 4.065 4.340 -0.003 0.000 0.204 765 Q C 2.012 177.848 176.000 -0.272 0.000 0.984 765 Q CA 2.022 57.685 55.803 -0.234 0.000 0.846 765 Q CB -0.249 28.414 28.738 -0.125 0.000 0.902 765 Q HN 0.647 nan 8.270 nan 0.000 0.421 766 D N -0.313 119.971 120.400 -0.194 0.000 2.097 766 D HA -0.135 4.504 4.640 -0.003 0.000 0.195 766 D C 1.830 178.009 176.300 -0.202 0.000 0.989 766 D CA 0.903 54.826 54.000 -0.129 0.000 0.827 766 D CB 0.038 40.879 40.800 0.067 0.000 0.966 766 D HN -0.022 nan 8.370 nan 0.000 0.456 767 V N 0.630 120.331 119.914 -0.355 0.000 2.231 767 V HA -0.288 3.830 4.120 -0.003 0.000 0.248 767 V C 2.716 178.610 176.094 -0.333 0.000 1.054 767 V CA 1.674 63.688 62.300 -0.478 0.000 1.015 767 V CB -0.650 30.754 31.823 -0.698 0.000 0.638 767 V HN 0.341 nan 8.190 nan 0.000 0.444 768 L N -0.664 120.349 121.223 -0.351 0.000 2.081 768 L HA -0.260 4.078 4.340 -0.003 0.000 0.212 768 L C 2.599 179.355 176.870 -0.191 0.000 1.080 768 L CA 1.803 56.550 54.840 -0.154 0.000 0.754 768 L CB -0.662 41.421 42.059 0.039 0.000 0.893 768 L HN 0.342 nan 8.230 nan 0.000 0.433 769 K N -0.930 119.165 120.400 -0.509 0.000 2.211 769 K HA -0.108 4.211 4.320 -0.003 0.000 0.203 769 K C 2.058 178.523 176.600 -0.225 0.000 1.050 769 K CA 1.253 57.152 56.287 -0.647 0.000 0.945 769 K CB -0.108 31.997 32.500 -0.659 0.000 0.732 769 K HN 0.417 nan 8.250 nan 0.000 0.451 770 C N -0.313 118.905 119.300 -0.137 0.000 2.504 770 C HA 0.009 4.468 4.460 -0.003 0.000 0.279 770 C C 2.701 177.711 174.990 0.033 0.000 1.358 770 C CA -0.215 58.787 59.018 -0.027 0.000 1.747 770 C CB -0.562 27.176 27.740 -0.004 0.000 2.037 770 C HN 0.555 nan 8.230 nan 0.000 0.503 771 C N 0.598 119.905 119.300 0.012 0.000 2.467 771 C HA 0.077 4.536 4.460 -0.003 0.000 0.279 771 C C 1.924 176.917 174.990 0.004 0.000 1.347 771 C CA 0.633 59.684 59.018 0.055 0.000 1.748 771 C CB -1.282 26.488 27.740 0.049 0.000 1.977 771 C HN 0.567 nan 8.230 nan 0.000 0.501 772 L N 0.608 121.776 121.223 -0.092 0.000 2.728 772 L HA 0.149 4.488 4.340 -0.003 0.000 0.235 772 L C 0.244 177.213 176.870 0.164 0.000 1.197 772 L CA 0.268 54.915 54.840 -0.321 0.000 0.992 772 L CB -0.580 41.273 42.059 -0.343 0.000 1.263 772 L HN 0.292 nan 8.230 nan 0.000 0.484 773 K N 1.098 121.655 120.400 0.261 0.000 2.338 773 K HA 0.149 4.467 4.320 -0.003 0.000 0.290 773 K C 0.794 177.657 176.600 0.438 0.000 1.069 773 K CA -0.236 56.231 56.287 0.301 0.000 0.941 773 K CB 1.032 33.640 32.500 0.180 0.000 1.023 773 K HN 0.171 nan 8.250 nan 0.000 0.477 774 R N 1.080 121.836 120.500 0.425 0.000 2.170 774 R HA -0.152 4.186 4.340 -0.003 0.000 0.242 774 R C 0.402 176.760 176.300 0.097 0.000 1.145 774 R CA 1.142 57.395 56.100 0.257 0.000 0.984 774 R CB -0.014 30.385 30.300 0.166 0.000 0.869 774 R HN 0.560 nan 8.270 nan 0.000 0.455 775 D N -0.320 120.151 120.400 0.118 0.000 2.313 775 D HA 0.104 4.742 4.640 -0.003 0.000 0.239 775 D C -1.843 174.510 176.300 0.088 0.000 1.142 775 D CA -2.616 51.426 54.000 0.070 0.000 0.847 775 D CB 1.591 42.428 40.800 0.061 0.000 1.082 775 D HN -0.248 nan 8.370 nan 0.000 0.480 776 P HA -0.227 nan 4.420 nan 0.000 0.217 776 P C 0.955 178.294 177.300 0.065 0.000 1.158 776 P CA 1.792 64.934 63.100 0.070 0.000 0.887 776 P CB 0.236 31.957 31.700 0.035 0.000 0.792 777 K N -0.729 119.700 120.400 0.048 0.000 2.009 777 K HA -0.180 4.138 4.320 -0.003 0.000 0.210 777 K C 2.190 178.823 176.600 0.054 0.000 1.049 777 K CA 1.254 57.567 56.287 0.043 0.000 0.929 777 K CB -0.497 32.023 32.500 0.033 0.000 0.714 777 K HN 0.160 nan 8.250 nan 0.000 0.440 778 Q N 0.753 120.591 119.800 0.063 0.000 2.226 778 Q HA -0.095 4.244 4.340 -0.003 0.000 0.204 778 Q C 0.855 176.907 176.000 0.086 0.000 0.975 778 Q CA 0.825 56.671 55.803 0.071 0.000 0.866 778 Q CB -0.288 28.497 28.738 0.078 0.000 0.915 778 Q HN 0.234 nan 8.270 nan 0.000 0.440 779 R N 0.718 121.282 120.500 0.106 0.000 2.643 779 R HA 0.203 4.542 4.340 -0.003 0.000 0.270 779 R C 0.208 176.568 176.300 0.099 0.000 1.061 779 R CA -0.171 56.005 56.100 0.127 0.000 1.107 779 R CB 0.331 30.736 30.300 0.175 0.000 0.999 779 R HN 0.137 nan 8.270 nan 0.000 0.460 780 I N 2.136 122.767 120.570 0.101 0.000 2.823 780 I HA 0.059 4.228 4.170 -0.003 0.000 0.290 780 I C 0.001 176.170 176.117 0.088 0.000 1.091 780 I CA 0.132 61.486 61.300 0.091 0.000 1.365 780 I CB 1.043 39.102 38.000 0.099 0.000 1.427 780 I HN 0.823 nan 8.210 nan 0.000 0.583 781 S N 5.978 121.718 115.700 0.067 0.000 2.690 781 S HA 0.429 4.898 4.470 -0.003 0.000 0.291 781 S C 0.995 175.619 174.600 0.039 0.000 1.138 781 S CA -0.850 57.375 58.200 0.042 0.000 1.013 781 S CB 1.649 64.861 63.200 0.020 0.000 1.053 781 S HN 0.631 nan 8.310 nan 0.000 0.539 782 I N 0.847 121.424 120.570 0.011 0.000 2.315 782 I HA -0.023 4.146 4.170 -0.003 0.000 0.248 782 I C -0.919 175.130 176.117 -0.114 0.000 1.117 782 I CA 0.581 61.868 61.300 -0.021 0.000 1.404 782 I CB -1.606 36.403 38.000 0.016 0.000 1.071 782 I HN 0.485 nan 8.210 nan 0.000 0.419 783 P HA -0.171 nan 4.420 nan 0.000 0.215 783 P C 1.382 178.653 177.300 -0.049 0.000 1.153 783 P CA 1.459 64.462 63.100 -0.162 0.000 0.853 783 P CB -0.037 31.619 31.700 -0.073 0.000 0.788 784 E N -0.597 119.607 120.200 0.006 0.000 2.110 784 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 784 E C 2.008 178.673 176.600 0.109 0.000 0.988 784 E CA 0.862 57.297 56.400 0.057 0.000 0.804 784 E CB -0.616 29.126 29.700 0.071 0.000 0.745 784 E HN 0.248 nan 8.360 nan 0.000 0.458 785 L N 0.528 121.813 121.223 0.104 0.000 2.201 785 L HA -0.170 4.169 4.340 -0.003 0.000 0.212 785 L C 2.276 179.246 176.870 0.166 0.000 1.105 785 L CA 0.641 55.584 54.840 0.173 0.000 0.775 785 L CB -0.142 42.018 42.059 0.168 0.000 0.913 785 L HN 0.151 nan 8.230 nan 0.000 0.440 786 L N -0.705 120.547 121.223 0.049 0.000 2.376 786 L HA -0.055 4.284 4.340 -0.003 0.000 0.219 786 L C 2.103 179.009 176.870 0.060 0.000 1.133 786 L CA 0.569 55.420 54.840 0.018 0.000 0.816 786 L CB -0.308 41.701 42.059 -0.084 0.000 0.933 786 L HN 0.178 nan 8.230 nan 0.000 0.449 787 A N -2.422 120.446 122.820 0.080 0.000 2.460 787 A HA 0.048 4.367 4.320 -0.003 0.000 0.258 787 A C 0.525 178.173 177.584 0.107 0.000 1.300 787 A CA -0.291 51.789 52.037 0.072 0.000 0.913 787 A CB -0.528 18.498 19.000 0.043 0.000 1.031 787 A HN 0.242 nan 8.150 nan 0.000 0.512 788 H N 0.683 119.806 119.070 0.089 0.000 2.652 788 H HA 0.160 4.714 4.556 -0.003 0.000 0.349 788 H C -1.842 173.556 175.328 0.117 0.000 1.099 788 H CA -1.319 54.801 56.048 0.120 0.000 1.417 788 H CB 1.508 31.384 29.762 0.191 0.000 1.457 788 H HN 0.022 nan 8.280 nan 0.000 0.568 789 P HA -0.201 nan 4.420 nan 0.000 0.216 789 P C 1.212 178.641 177.300 0.215 0.000 1.150 789 P CA 1.149 64.251 63.100 0.003 0.000 0.837 789 P CB -0.178 31.460 31.700 -0.104 0.000 0.786 790 Y N 1.281 121.821 120.300 0.401 0.000 2.114 790 Y HA -0.236 4.312 4.550 -0.004 0.000 0.282 790 Y C 2.037 178.087 175.900 0.251 0.000 1.165 790 Y CA 1.861 60.149 58.100 0.314 0.000 1.148 790 Y CB -1.122 37.487 38.460 0.248 0.000 0.972 790 Y HN -0.124 nan 8.280 nan 0.000 0.504 791 V N -2.031 117.977 119.914 0.157 0.000 2.649 791 V HA -0.097 4.021 4.120 -0.003 0.000 0.248 791 V C 1.857 177.958 176.094 0.011 0.000 1.054 791 V CA 1.635 63.953 62.300 0.030 0.000 1.073 791 V CB -0.359 31.577 31.823 0.188 0.000 0.699 791 V HN 0.379 nan 8.190 nan 0.000 0.463 792 Q N 0.675 120.509 119.800 0.056 0.000 2.178 792 Q HA 0.390 4.728 4.340 -0.003 0.000 0.195 792 Q C 1.098 177.107 176.000 0.015 0.000 0.960 792 Q CA 0.683 56.505 55.803 0.030 0.000 0.843 792 Q CB 0.273 29.034 28.738 0.038 0.000 0.927 792 Q HN 0.617 nan 8.270 nan 0.000 0.487 793 I N 2.827 123.415 120.570 0.031 0.000 2.638 793 I HA -0.051 4.117 4.170 -0.003 0.000 0.286 793 I C 0.856 176.999 176.117 0.044 0.000 1.088 793 I CA -0.453 60.865 61.300 0.031 0.000 1.397 793 I CB 0.734 38.760 38.000 0.043 0.000 1.414 793 I HN 0.162 nan 8.210 nan 0.000 0.566 794 Q N 0.000 119.818 119.800 0.030 0.000 2.315 794 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 794 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 794 Q CB 0.000 28.675 28.738 -0.104 0.000 1.108 794 Q HN 0.000 nan 8.270 nan 0.000 0.481