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 1i1m_1_B DATA FIRST_RESID 504 DATA SEQUENCE KADYIWFNGE MVRWEDAKVH VMSHALHYGT SVFEGIRCYD SHKGPVVFRH DATA SEQUENCE REHMQRLHDS AKIYRFPVSQ SIDELMEACR DVIRKNNLTS AYIRPLIFVG DATA SEQUENCE DVGMGVNPPA GYSTDVIIAA FPWGAYLGAE ALEQGIDAMV SSWNRAAPNT DATA SEQUENCE IPTAAKAGGN YLSSLLVGSE ARRHGYQEGI ALDVNGYISE GAGENLFEVK DATA SEQUENCE DGVLFTPPFT SSALPGITRD AIIKLAKELG IEVREQVLSR ESLYLADEVF DATA SEQUENCE MSGTAAEITP VRSVDGIQVG EGRCGPVTKR IQQAFFGLFT GETEDKWGWL DATA SEQUENCE DQVN 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 504 K HA 0.000 nan 4.320 nan 0.000 0.191 504 K C 0.000 176.205 176.600 -0.658 0.000 0.988 504 K CA 0.000 55.661 56.287 -1.042 0.000 0.838 504 K CB 0.000 31.935 32.500 -0.942 0.000 1.064 505 A N 1.381 123.722 122.820 -0.798 0.000 2.535 505 A HA 0.484 4.805 4.320 0.002 0.000 0.296 505 A C -0.547 176.969 177.584 -0.113 0.000 1.248 505 A CA -0.404 51.514 52.037 -0.199 0.000 0.686 505 A CB 0.975 20.056 19.000 0.136 0.000 1.315 505 A HN 0.728 nan 8.150 nan 0.000 0.460 506 D N -1.189 119.218 120.400 0.011 0.000 2.149 506 D HA 0.161 4.802 4.640 0.002 0.000 0.206 506 D C -0.334 175.884 176.300 -0.136 0.000 0.967 506 D CA 1.886 55.805 54.000 -0.134 0.000 0.848 506 D CB -0.021 40.606 40.800 -0.289 0.000 0.998 506 D HN 0.459 nan 8.370 nan 0.000 0.474 507 Y N -0.846 119.616 120.300 0.270 0.000 2.602 507 Y HA 0.581 5.132 4.550 0.002 0.000 0.342 507 Y C -0.055 176.013 175.900 0.281 0.000 1.029 507 Y CA -0.986 57.265 58.100 0.252 0.000 1.080 507 Y CB 2.212 40.785 38.460 0.188 0.000 1.284 507 Y HN -0.335 nan 8.280 nan 0.000 0.485 508 I N 0.455 121.263 120.570 0.396 0.000 2.607 508 I HA 0.112 4.284 4.170 0.002 0.000 0.290 508 I C -1.548 174.755 176.117 0.309 0.000 1.129 508 I CA -0.699 60.757 61.300 0.260 0.000 1.042 508 I CB 2.013 40.016 38.000 0.005 0.000 1.242 508 I HN 0.645 nan 8.210 nan 0.000 0.421 509 W N 7.784 129.162 121.300 0.131 0.000 2.419 509 W HA 0.336 4.997 4.660 0.001 0.000 0.312 509 W C -1.328 175.306 176.519 0.191 0.000 1.323 509 W CA -0.162 57.265 57.345 0.138 0.000 1.293 509 W CB 0.489 30.010 29.460 0.102 0.000 1.324 509 W HN 0.316 nan 8.180 nan 0.000 0.512 510 F N 8.497 128.239 119.950 -0.347 0.000 2.577 510 F HA 0.159 4.687 4.527 0.002 0.000 0.344 510 F C 0.294 175.711 175.800 -0.640 0.000 1.145 510 F CA -1.098 56.709 58.000 -0.321 0.000 0.996 510 F CB 0.646 39.558 39.000 -0.147 0.000 1.248 510 F HN 0.442 nan 8.300 nan 0.000 0.447 511 N N 4.164 122.661 118.700 -0.340 0.000 2.721 511 N HA -0.211 4.531 4.740 0.002 0.000 0.249 511 N C 0.709 175.779 175.510 -0.733 0.000 1.072 511 N CA 1.536 54.305 53.050 -0.468 0.000 0.710 511 N CB -1.098 37.244 38.487 -0.242 0.000 0.993 511 N HN 1.184 nan 8.380 nan 0.000 0.547 512 G N -0.958 106.908 108.800 -1.557 0.000 2.232 512 G HA2 -0.272 3.689 3.960 0.002 0.000 0.226 512 G HA3 -0.272 3.689 3.960 0.002 0.000 0.226 512 G C -0.308 174.253 174.900 -0.564 0.000 0.996 512 G CA 0.436 45.103 45.100 -0.723 0.000 0.626 512 G HN 0.743 nan 8.290 nan 0.000 0.509 513 E N 0.595 120.392 120.200 -0.672 0.000 2.293 513 E HA 0.743 5.094 4.350 0.002 0.000 0.270 513 E C -0.086 176.368 176.600 -0.243 0.000 0.879 513 E CA -1.424 54.781 56.400 -0.325 0.000 0.756 513 E CB 1.336 30.909 29.700 -0.211 0.000 1.208 513 E HN 0.011 nan 8.360 nan 0.000 0.428 514 M N 2.435 121.991 119.600 -0.073 0.000 2.227 514 M HA 0.229 4.710 4.480 0.002 0.000 0.349 514 M C -0.566 175.792 176.300 0.096 0.000 1.443 514 M CA -0.369 54.947 55.300 0.026 0.000 1.110 514 M CB 0.471 33.000 32.600 -0.119 0.000 1.773 514 M HN 0.451 nan 8.290 nan 0.000 0.463 515 V N 4.318 124.358 119.914 0.211 0.000 2.715 515 V HA 0.463 4.584 4.120 0.002 0.000 0.310 515 V C 0.388 176.686 176.094 0.340 0.000 1.054 515 V CA -1.096 61.342 62.300 0.230 0.000 0.928 515 V CB 2.319 34.240 31.823 0.164 0.000 1.007 515 V HN 0.754 nan 8.190 nan 0.000 0.437 516 R N 2.008 122.666 120.500 0.263 0.000 2.623 516 R HA 0.003 4.344 4.340 0.002 0.000 0.271 516 R C 1.084 177.490 176.300 0.177 0.000 1.043 516 R CA -0.030 56.160 56.100 0.150 0.000 1.083 516 R CB 0.379 30.719 30.300 0.066 0.000 0.974 516 R HN 0.902 nan 8.270 nan 0.000 0.436 517 W N 3.170 124.463 121.300 -0.013 0.000 2.290 517 W HA -0.322 4.340 4.660 0.003 0.000 0.323 517 W C 0.807 177.324 176.519 -0.004 0.000 1.260 517 W CA 2.276 59.620 57.345 -0.002 0.000 1.266 517 W CB -0.034 29.400 29.460 -0.043 0.000 1.149 517 W HN 0.666 nan 8.180 nan 0.000 0.482 518 E N -0.002 120.385 120.200 0.312 0.000 2.267 518 E HA -0.196 4.155 4.350 0.002 0.000 0.197 518 E C 1.405 178.054 176.600 0.082 0.000 0.998 518 E CA 1.691 58.207 56.400 0.194 0.000 0.830 518 E CB -0.618 29.162 29.700 0.133 0.000 0.751 518 E HN 0.225 nan 8.360 nan 0.000 0.491 519 D N -0.111 120.333 120.400 0.074 0.000 2.339 519 D HA 0.090 4.731 4.640 0.002 0.000 0.217 519 D C 0.088 176.437 176.300 0.082 0.000 1.050 519 D CA 0.301 54.341 54.000 0.066 0.000 0.856 519 D CB 0.188 41.032 40.800 0.072 0.000 0.922 519 D HN 0.112 nan 8.370 nan 0.000 0.518 520 A N 1.428 124.268 122.820 0.032 0.000 3.026 520 A HA 0.160 4.481 4.320 0.002 0.000 0.272 520 A C 0.404 177.983 177.584 -0.009 0.000 1.782 520 A CA 0.032 52.102 52.037 0.056 0.000 1.451 520 A CB -0.447 18.453 19.000 -0.166 0.000 1.081 520 A HN -0.072 nan 8.150 nan 0.000 0.611 521 K N -0.338 120.134 120.400 0.121 0.000 2.185 521 K HA 0.756 5.077 4.320 0.002 0.000 0.240 521 K C -0.874 175.836 176.600 0.184 0.000 0.983 521 K CA -0.645 55.686 56.287 0.073 0.000 0.873 521 K CB 2.450 34.982 32.500 0.053 0.000 1.118 521 K HN 0.240 nan 8.250 nan 0.000 0.441 522 V N 0.799 120.782 119.914 0.116 0.000 3.049 522 V HA 0.216 4.337 4.120 0.002 0.000 0.309 522 V C -1.333 174.848 176.094 0.146 0.000 1.148 522 V CA -0.762 61.657 62.300 0.199 0.000 0.990 522 V CB 1.901 33.851 31.823 0.212 0.000 1.039 522 V HN 0.851 nan 8.190 nan 0.000 0.430 523 H N 2.371 121.503 119.070 0.102 0.000 2.897 523 H HA 0.170 4.727 4.556 0.002 0.000 0.347 523 H C 0.798 176.164 175.328 0.064 0.000 1.068 523 H CA 1.459 57.548 56.048 0.069 0.000 1.426 523 H CB 1.678 31.478 29.762 0.064 0.000 1.410 523 H HN 0.410 nan 8.280 nan 0.000 0.597 524 V N 4.771 124.428 119.914 -0.427 0.000 3.078 524 V HA -0.139 3.982 4.120 0.002 0.000 0.265 524 V C 1.118 177.241 176.094 0.048 0.000 1.122 524 V CA 1.352 63.535 62.300 -0.196 0.000 1.141 524 V CB -0.394 31.279 31.823 -0.251 0.000 0.735 524 V HN 0.748 nan 8.190 nan 0.000 0.498 525 M N -0.309 119.388 119.600 0.162 0.000 2.549 525 M HA 0.261 4.743 4.480 0.002 0.000 0.273 525 M C 0.781 177.163 176.300 0.137 0.000 1.213 525 M CA 0.169 55.593 55.300 0.207 0.000 0.976 525 M CB -0.328 32.432 32.600 0.267 0.000 1.457 525 M HN 0.162 nan 8.290 nan 0.000 0.485 526 S N 0.375 116.197 115.700 0.204 0.000 2.533 526 S HA -0.004 4.467 4.470 0.002 0.000 0.282 526 S C 1.252 175.974 174.600 0.203 0.000 1.304 526 S CA -0.055 58.275 58.200 0.217 0.000 1.063 526 S CB 0.714 64.067 63.200 0.257 0.000 0.881 526 S HN 0.456 nan 8.310 nan 0.000 0.493 527 H N 3.804 122.932 119.070 0.096 0.000 2.325 527 H HA -0.233 4.325 4.556 0.003 0.000 0.293 527 H C 2.089 177.521 175.328 0.172 0.000 1.106 527 H CA 2.429 58.555 56.048 0.130 0.000 1.247 527 H CB -0.263 29.552 29.762 0.089 0.000 1.359 527 H HN 0.747 nan 8.280 nan 0.000 0.488 528 A N 0.240 123.212 122.820 0.254 0.000 2.024 528 A HA -0.136 4.185 4.320 0.002 0.000 0.220 528 A C 2.522 180.122 177.584 0.027 0.000 1.164 528 A CA 1.465 53.587 52.037 0.141 0.000 0.643 528 A CB -0.731 18.361 19.000 0.154 0.000 0.806 528 A HN 0.509 nan 8.150 nan 0.000 0.451 529 L N -1.765 119.479 121.223 0.034 0.000 2.156 529 L HA -0.145 4.196 4.340 0.002 0.000 0.208 529 L C 2.306 179.064 176.870 -0.187 0.000 1.095 529 L CA 1.398 56.199 54.840 -0.065 0.000 0.770 529 L CB -0.392 41.643 42.059 -0.041 0.000 0.914 529 L HN 0.514 nan 8.230 nan 0.000 0.439 530 H N -2.754 116.096 119.070 -0.366 0.000 2.516 530 H HA 0.032 4.590 4.556 0.003 0.000 0.284 530 H C 0.497 175.376 175.328 -0.748 0.000 0.999 530 H CA 0.826 56.476 56.048 -0.663 0.000 1.303 530 H CB 0.184 29.295 29.762 -1.085 0.000 1.452 530 H HN 0.259 nan 8.280 nan 0.000 0.530 531 Y N -1.213 119.048 120.300 -0.065 0.000 2.682 531 Y HA 0.339 4.891 4.550 0.005 0.000 0.251 531 Y C 1.483 177.369 175.900 -0.023 0.000 1.172 531 Y CA -0.108 57.938 58.100 -0.091 0.000 1.186 531 Y CB 0.906 39.219 38.460 -0.244 0.000 1.216 531 Y HN 0.229 nan 8.280 nan 0.000 0.540 532 G N 1.411 110.261 108.800 0.084 0.000 2.212 532 G HA2 -0.361 3.601 3.960 0.002 0.000 0.267 532 G HA3 -0.361 3.601 3.960 0.002 0.000 0.267 532 G C 0.369 175.336 174.900 0.113 0.000 1.002 532 G CA 0.844 45.992 45.100 0.081 0.000 0.729 532 G HN 0.424 nan 8.290 nan 0.000 0.517 533 T N -0.812 113.838 114.554 0.160 0.000 3.781 533 T HA 0.583 4.934 4.350 0.002 0.000 0.286 533 T C 0.332 175.066 174.700 0.056 0.000 1.277 533 T CA 0.445 62.655 62.100 0.183 0.000 1.136 533 T CB 0.485 69.528 68.868 0.292 0.000 1.202 533 T HN 1.635 nan 8.240 nan 0.000 0.884 534 S N 0.732 116.518 115.700 0.142 0.000 2.570 534 S HA 0.766 5.237 4.470 0.002 0.000 0.270 534 S C -0.780 173.993 174.600 0.288 0.000 1.149 534 S CA -0.755 57.553 58.200 0.179 0.000 0.837 534 S CB 1.685 64.981 63.200 0.161 0.000 1.124 534 S HN 1.144 nan 8.310 nan 0.000 0.465 535 V N -0.081 120.023 119.914 0.316 0.000 2.789 535 V HA 1.006 5.127 4.120 0.002 0.000 0.311 535 V C -0.726 175.550 176.094 0.302 0.000 1.073 535 V CA -0.983 61.482 62.300 0.276 0.000 0.921 535 V CB 0.662 32.639 31.823 0.256 0.000 1.009 535 V HN 1.423 nan 8.190 nan 0.000 0.426 536 F N 0.121 120.119 119.950 0.081 0.000 2.726 536 F HA 1.000 5.528 4.527 0.002 0.000 0.324 536 F C -0.748 175.087 175.800 0.058 0.000 1.140 536 F CA -0.742 57.289 58.000 0.052 0.000 0.964 536 F CB 1.680 40.680 39.000 -0.000 0.000 1.399 536 F HN 0.521 nan 8.300 nan 0.000 0.491 537 E N -0.255 120.068 120.200 0.205 0.000 2.416 537 E HA 0.581 4.933 4.350 0.002 0.000 0.273 537 E C -1.331 175.365 176.600 0.161 0.000 0.935 537 E CA -0.985 55.473 56.400 0.097 0.000 0.784 537 E CB 2.105 31.858 29.700 0.089 0.000 1.301 537 E HN 1.031 nan 8.360 nan 0.000 0.454 538 G N 1.234 110.070 108.800 0.060 0.000 2.644 538 G HA2 0.658 4.619 3.960 0.002 0.000 0.300 538 G HA3 0.658 4.619 3.960 0.002 0.000 0.300 538 G C -0.593 174.068 174.900 -0.398 0.000 1.395 538 G CA -0.321 44.726 45.100 -0.089 0.000 0.964 538 G HN 0.247 nan 8.290 nan 0.000 0.511 539 I N 1.105 121.281 120.570 -0.658 0.000 2.785 539 I HA 0.591 4.762 4.170 0.002 0.000 0.302 539 I C -0.164 175.680 176.117 -0.454 0.000 1.069 539 I CA -1.066 59.861 61.300 -0.623 0.000 1.045 539 I CB 2.886 40.565 38.000 -0.535 0.000 1.236 539 I HN 0.196 nan 8.210 nan 0.000 0.429 540 R N 2.279 122.650 120.500 -0.215 0.000 2.599 540 R HA 0.561 4.902 4.340 0.002 0.000 0.295 540 R C -1.554 174.643 176.300 -0.172 0.000 0.963 540 R CA -0.560 55.417 56.100 -0.205 0.000 0.883 540 R CB 2.244 32.415 30.300 -0.215 0.000 1.171 540 R HN 0.714 nan 8.270 nan 0.000 0.450 541 C N 4.653 123.791 119.300 -0.269 0.000 2.298 541 C HA 0.586 5.047 4.460 0.002 0.000 0.323 541 C C -1.004 173.839 174.990 -0.244 0.000 1.284 541 C CA -0.531 58.399 59.018 -0.147 0.000 1.577 541 C CB -0.472 27.195 27.740 -0.122 0.000 2.249 541 C HN 0.741 nan 8.230 nan 0.000 0.497 542 Y N 2.857 123.085 120.300 -0.121 0.000 2.446 542 Y HA 0.403 4.955 4.550 0.002 0.000 0.338 542 Y C 0.276 176.124 175.900 -0.087 0.000 1.055 542 Y CA -0.303 57.656 58.100 -0.235 0.000 1.101 542 Y CB 0.989 38.990 38.460 -0.765 0.000 1.221 542 Y HN 0.657 nan 8.280 nan 0.000 0.460 543 D N 1.552 122.018 120.400 0.110 0.000 2.317 543 D HA 0.346 4.988 4.640 0.002 0.000 0.252 543 D C -0.375 176.027 176.300 0.169 0.000 1.174 543 D CA 0.142 54.209 54.000 0.111 0.000 0.866 543 D CB 0.722 41.571 40.800 0.081 0.000 1.127 543 D HN 0.555 nan 8.370 nan 0.000 0.467 544 S N 1.909 117.725 115.700 0.193 0.000 2.841 544 S HA 0.298 4.770 4.470 0.002 0.000 0.318 544 S C 1.077 175.805 174.600 0.215 0.000 1.127 544 S CA -0.482 57.891 58.200 0.288 0.000 0.883 544 S CB 0.550 63.985 63.200 0.392 0.000 1.271 544 S HN 0.664 nan 8.310 nan 0.000 0.567 545 H N -0.391 118.753 119.070 0.123 0.000 2.521 545 H HA 0.337 4.894 4.556 0.002 0.000 0.286 545 H C 0.997 176.370 175.328 0.074 0.000 1.034 545 H CA 0.820 56.917 56.048 0.083 0.000 1.278 545 H CB -0.264 29.537 29.762 0.065 0.000 1.386 545 H HN 0.472 nan 8.280 nan 0.000 0.567 546 K N 0.756 120.930 120.400 -0.377 0.000 2.399 546 K HA 0.278 4.599 4.320 0.002 0.000 0.204 546 K C 0.399 176.957 176.600 -0.071 0.000 1.023 546 K CA 0.132 56.266 56.287 -0.254 0.000 1.127 546 K CB 1.391 33.690 32.500 -0.335 0.000 0.856 546 K HN 0.510 nan 8.250 nan 0.000 0.514 547 G N 2.789 111.584 108.800 -0.008 0.000 2.698 547 G HA2 -0.190 3.771 3.960 0.002 0.000 0.225 547 G HA3 -0.190 3.771 3.960 0.002 0.000 0.225 547 G C -2.816 172.122 174.900 0.062 0.000 1.345 547 G CA -1.139 43.982 45.100 0.035 0.000 0.871 547 G HN -0.006 nan 8.290 nan 0.000 0.540 548 P HA 0.374 nan 4.420 nan 0.000 0.262 548 P C -0.396 176.958 177.300 0.091 0.000 1.182 548 P CA 0.409 63.552 63.100 0.072 0.000 0.761 548 P CB 1.460 33.189 31.700 0.048 0.000 0.795 549 V N 4.884 124.880 119.914 0.136 0.000 2.808 549 V HA 0.211 4.332 4.120 0.002 0.000 0.308 549 V C -0.600 175.617 176.094 0.204 0.000 1.099 549 V CA -0.914 61.493 62.300 0.178 0.000 0.920 549 V CB 2.721 34.690 31.823 0.243 0.000 1.014 549 V HN 0.199 nan 8.190 nan 0.000 0.425 550 V N 6.812 126.810 119.914 0.140 0.000 2.406 550 V HA 0.329 4.450 4.120 0.002 0.000 0.272 550 V C -0.055 176.190 176.094 0.251 0.000 1.043 550 V CA -0.352 61.989 62.300 0.067 0.000 0.915 550 V CB 1.153 32.804 31.823 -0.287 0.000 0.988 550 V HN 0.723 nan 8.190 nan 0.000 0.466 551 F N 6.131 126.206 119.950 0.208 0.000 2.472 551 F HA 0.377 4.906 4.527 0.003 0.000 0.364 551 F C 1.279 177.225 175.800 0.242 0.000 1.090 551 F CA -0.686 57.492 58.000 0.298 0.000 1.188 551 F CB -0.111 39.146 39.000 0.429 0.000 1.105 551 F HN 0.599 nan 8.300 nan 0.000 0.536 552 R N 4.434 124.657 120.500 -0.462 0.000 3.225 552 R HA -0.325 4.017 4.340 0.002 0.000 0.245 552 R C 1.210 177.560 176.300 0.083 0.000 0.928 552 R CA 1.098 56.989 56.100 -0.350 0.000 0.632 552 R CB -2.083 27.733 30.300 -0.808 0.000 1.038 552 R HN 0.935 nan 8.270 nan 0.000 0.461 553 H N 0.692 119.783 119.070 0.035 0.000 2.267 553 H HA -0.173 4.384 4.556 0.002 0.000 0.297 553 H C 2.402 177.759 175.328 0.049 0.000 1.080 553 H CA 1.895 57.979 56.048 0.060 0.000 1.278 553 H CB 0.185 29.971 29.762 0.041 0.000 1.365 553 H HN 0.410 nan 8.280 nan 0.000 0.489 554 R N 0.594 121.147 120.500 0.088 0.000 2.091 554 R HA -0.173 4.168 4.340 0.002 0.000 0.238 554 R C 2.063 178.360 176.300 -0.005 0.000 1.136 554 R CA 2.070 58.154 56.100 -0.025 0.000 0.959 554 R CB -0.005 30.273 30.300 -0.036 0.000 0.856 554 R HN 0.429 nan 8.270 nan 0.000 0.437 555 E N -0.945 119.246 120.200 -0.014 0.000 2.118 555 E HA -0.198 4.154 4.350 0.002 0.000 0.195 555 E C 1.821 178.351 176.600 -0.118 0.000 0.992 555 E CA 1.807 58.149 56.400 -0.096 0.000 0.804 555 E CB -0.148 29.436 29.700 -0.193 0.000 0.741 555 E HN 0.558 nan 8.360 nan 0.000 0.458 556 H N -1.018 118.041 119.070 -0.018 0.000 2.363 556 H HA 0.010 4.568 4.556 0.002 0.000 0.301 556 H C 1.688 177.027 175.328 0.019 0.000 1.074 556 H CA 1.279 57.327 56.048 0.000 0.000 1.354 556 H CB 0.140 29.915 29.762 0.021 0.000 1.397 556 H HN 0.065 nan 8.280 nan 0.000 0.516 557 M N 0.147 119.836 119.600 0.149 0.000 2.229 557 M HA -0.129 4.352 4.480 0.002 0.000 0.264 557 M C 2.180 178.523 176.300 0.072 0.000 1.063 557 M CA 1.226 56.584 55.300 0.096 0.000 1.114 557 M CB -0.641 31.966 32.600 0.013 0.000 1.387 557 M HN 0.288 nan 8.290 nan 0.000 0.420 558 Q N 0.594 120.398 119.800 0.007 0.000 2.119 558 Q HA -0.107 4.234 4.340 0.002 0.000 0.201 558 Q C 2.068 178.085 176.000 0.028 0.000 0.972 558 Q CA 1.658 57.449 55.803 -0.019 0.000 0.847 558 Q CB -0.274 28.434 28.738 -0.051 0.000 0.903 558 Q HN 0.446 nan 8.270 nan 0.000 0.433 559 R N -0.679 119.825 120.500 0.008 0.000 2.148 559 R HA 0.033 4.374 4.340 0.002 0.000 0.223 559 R C 2.111 178.435 176.300 0.039 0.000 1.088 559 R CA 0.647 56.742 56.100 -0.008 0.000 0.985 559 R CB -0.167 30.091 30.300 -0.070 0.000 0.880 559 R HN 0.392 nan 8.270 nan 0.000 0.451 560 L N -0.036 121.240 121.223 0.090 0.000 2.056 560 L HA -0.186 4.156 4.340 0.002 0.000 0.207 560 L C 1.784 178.726 176.870 0.120 0.000 1.078 560 L CA 1.653 56.556 54.840 0.106 0.000 0.749 560 L CB -0.262 41.879 42.059 0.137 0.000 0.901 560 L HN 0.335 nan 8.230 nan 0.000 0.433 561 H N -0.331 118.759 119.070 0.032 0.000 2.389 561 H HA -0.157 4.401 4.556 0.002 0.000 0.299 561 H C 1.837 177.178 175.328 0.021 0.000 1.081 561 H CA 1.681 57.749 56.048 0.033 0.000 1.345 561 H CB 0.059 29.830 29.762 0.014 0.000 1.393 561 H HN 0.321 nan 8.280 nan 0.000 0.520 562 D N -0.737 119.735 120.400 0.120 0.000 2.117 562 D HA -0.096 4.545 4.640 0.002 0.000 0.198 562 D C 2.200 178.510 176.300 0.018 0.000 0.982 562 D CA 1.193 55.218 54.000 0.042 0.000 0.828 562 D CB -0.237 40.565 40.800 0.003 0.000 0.967 562 D HN 0.227 nan 8.370 nan 0.000 0.464 563 S N 0.427 116.148 115.700 0.036 0.000 2.368 563 S HA -0.096 4.375 4.470 0.002 0.000 0.224 563 S C 2.092 176.751 174.600 0.099 0.000 1.029 563 S CA 1.055 59.294 58.200 0.065 0.000 0.988 563 S CB -0.186 63.056 63.200 0.071 0.000 0.838 563 S HN 0.360 nan 8.310 nan 0.000 0.462 564 A N 1.704 124.581 122.820 0.094 0.000 1.969 564 A HA -0.074 4.247 4.320 0.002 0.000 0.218 564 A C 2.000 179.570 177.584 -0.022 0.000 1.169 564 A CA 1.691 53.788 52.037 0.099 0.000 0.635 564 A CB -0.461 18.627 19.000 0.146 0.000 0.810 564 A HN 0.496 nan 8.150 nan 0.000 0.445 565 K N 0.045 120.437 120.400 -0.013 0.000 2.057 565 K HA -0.080 4.241 4.320 0.002 0.000 0.207 565 K C 1.704 178.246 176.600 -0.097 0.000 1.049 565 K CA 1.616 57.882 56.287 -0.035 0.000 0.931 565 K CB -0.344 32.153 32.500 -0.005 0.000 0.714 565 K HN 0.477 nan 8.250 nan 0.000 0.440 566 I N 0.057 120.547 120.570 -0.134 0.000 2.286 566 I HA -0.259 3.912 4.170 0.002 0.000 0.248 566 I C 1.468 177.339 176.117 -0.409 0.000 1.115 566 I CA 1.323 62.468 61.300 -0.257 0.000 1.392 566 I CB -0.182 37.638 38.000 -0.300 0.000 1.065 566 I HN 0.203 nan 8.210 nan 0.000 0.418 567 Y N 0.340 120.429 120.300 -0.352 0.000 2.490 567 Y HA 0.133 4.685 4.550 0.002 0.000 0.281 567 Y C 0.774 176.363 175.900 -0.518 0.000 1.174 567 Y CA -0.082 57.680 58.100 -0.564 0.000 1.295 567 Y CB 0.167 37.963 38.460 -1.107 0.000 1.062 567 Y HN 0.023 nan 8.280 nan 0.000 0.522 568 R N -1.327 119.050 120.500 -0.206 0.000 3.656 568 R HA -0.178 4.163 4.340 0.002 0.000 0.297 568 R C -1.311 175.059 176.300 0.118 0.000 1.166 568 R CA 0.077 56.154 56.100 -0.040 0.000 0.799 568 R CB -2.586 27.718 30.300 0.007 0.000 1.285 568 R HN 0.035 nan 8.270 nan 0.000 0.477 569 F N 2.270 122.289 119.950 0.115 0.000 2.438 569 F HA 0.258 4.786 4.527 0.001 0.000 0.356 569 F C -1.123 174.647 175.800 -0.051 0.000 1.099 569 F CA -3.028 55.020 58.000 0.080 0.000 1.185 569 F CB 0.104 39.168 39.000 0.106 0.000 1.115 569 F HN -0.124 nan 8.300 nan 0.000 0.526 570 P HA 0.173 nan 4.420 nan 0.000 0.276 570 P C -0.832 176.420 177.300 -0.079 0.000 1.243 570 P CA -0.027 63.013 63.100 -0.099 0.000 0.768 570 P CB 1.455 32.993 31.700 -0.269 0.000 0.856 571 V N 3.386 123.255 119.914 -0.074 0.000 2.378 571 V HA 0.098 4.219 4.120 0.002 0.000 0.288 571 V C 1.431 177.505 176.094 -0.033 0.000 1.016 571 V CA -0.013 62.233 62.300 -0.091 0.000 0.840 571 V CB 1.208 32.871 31.823 -0.268 0.000 0.994 571 V HN 0.514 nan 8.190 nan 0.000 0.431 572 S N 3.043 118.741 115.700 -0.004 0.000 2.371 572 S HA -0.054 4.417 4.470 0.002 0.000 0.224 572 S C 0.756 175.403 174.600 0.078 0.000 1.029 572 S CA 0.596 58.813 58.200 0.028 0.000 0.978 572 S CB -0.062 63.152 63.200 0.024 0.000 0.833 572 S HN 0.835 nan 8.310 nan 0.000 0.466 573 Q N 2.199 122.067 119.800 0.114 0.000 2.327 573 Q HA 0.416 4.757 4.340 0.002 0.000 0.254 573 Q C 0.285 176.409 176.000 0.205 0.000 0.952 573 Q CA -0.228 55.666 55.803 0.152 0.000 0.884 573 Q CB 0.663 29.506 28.738 0.177 0.000 1.224 573 Q HN 0.416 nan 8.270 nan 0.000 0.422 574 S N 0.946 116.725 115.700 0.133 0.000 2.669 574 S HA 0.358 4.829 4.470 0.002 0.000 0.270 574 S C 0.988 175.583 174.600 -0.008 0.000 1.225 574 S CA -0.713 57.530 58.200 0.072 0.000 0.991 574 S CB 0.515 63.720 63.200 0.007 0.000 0.987 574 S HN 0.628 nan 8.310 nan 0.000 0.552 575 I N 0.740 121.189 120.570 -0.202 0.000 2.264 575 I HA -0.192 3.979 4.170 0.002 0.000 0.248 575 I C 1.843 177.874 176.117 -0.144 0.000 1.111 575 I CA 1.456 62.630 61.300 -0.211 0.000 1.382 575 I CB -0.394 37.433 38.000 -0.287 0.000 1.060 575 I HN 0.682 nan 8.210 nan 0.000 0.418 576 D N 0.526 120.856 120.400 -0.117 0.000 2.144 576 D HA -0.158 4.484 4.640 0.002 0.000 0.200 576 D C 2.013 178.257 176.300 -0.093 0.000 0.978 576 D CA 1.103 55.040 54.000 -0.106 0.000 0.833 576 D CB -0.134 40.622 40.800 -0.073 0.000 0.961 576 D HN 0.463 nan 8.370 nan 0.000 0.470 577 E N 0.614 120.779 120.200 -0.059 0.000 2.051 577 E HA -0.114 4.237 4.350 0.002 0.000 0.192 577 E C 2.454 178.974 176.600 -0.133 0.000 0.991 577 E CA 0.492 56.865 56.400 -0.045 0.000 0.799 577 E CB -0.065 29.649 29.700 0.023 0.000 0.748 577 E HN 0.257 nan 8.360 nan 0.000 0.449 578 L N 0.291 121.431 121.223 -0.138 0.000 2.083 578 L HA -0.184 4.158 4.340 0.002 0.000 0.209 578 L C 2.589 179.326 176.870 -0.221 0.000 1.083 578 L CA 0.925 55.633 54.840 -0.220 0.000 0.752 578 L CB -0.311 41.697 42.059 -0.085 0.000 0.899 578 L HN 0.216 nan 8.230 nan 0.000 0.433 579 M N -0.825 118.644 119.600 -0.220 0.000 2.200 579 M HA -0.177 4.304 4.480 0.002 0.000 0.265 579 M C 2.230 178.445 176.300 -0.141 0.000 1.066 579 M CA 1.397 56.505 55.300 -0.321 0.000 1.127 579 M CB -0.323 31.986 32.600 -0.485 0.000 1.379 579 M HN 0.122 nan 8.290 nan 0.000 0.420 580 E N 0.973 121.095 120.200 -0.131 0.000 2.106 580 E HA -0.088 4.263 4.350 0.002 0.000 0.192 580 E C 1.836 178.372 176.600 -0.106 0.000 0.984 580 E CA 1.745 58.100 56.400 -0.075 0.000 0.806 580 E CB -0.142 29.528 29.700 -0.051 0.000 0.750 580 E HN 0.376 nan 8.360 nan 0.000 0.458 581 A N 0.111 122.780 122.820 -0.252 0.000 1.933 581 A HA -0.188 4.133 4.320 0.002 0.000 0.218 581 A C 2.630 180.014 177.584 -0.334 0.000 1.175 581 A CA 1.459 53.201 52.037 -0.491 0.000 0.628 581 A CB -1.310 16.919 19.000 -1.285 0.000 0.814 581 A HN 0.540 nan 8.150 nan 0.000 0.444 582 C N -0.126 119.053 119.300 -0.202 0.000 2.432 582 C HA -0.097 4.364 4.460 0.002 0.000 0.277 582 C C 2.871 177.857 174.990 -0.007 0.000 1.249 582 C CA 1.410 60.392 59.018 -0.059 0.000 1.725 582 C CB -1.313 26.500 27.740 0.122 0.000 2.028 582 C HN 0.655 nan 8.230 nan 0.000 0.477 583 R N 0.477 121.007 120.500 0.051 0.000 2.091 583 R HA -0.135 4.206 4.340 0.002 0.000 0.238 583 R C 1.846 178.164 176.300 0.029 0.000 1.136 583 R CA 2.153 58.283 56.100 0.050 0.000 0.959 583 R CB -0.574 29.769 30.300 0.072 0.000 0.856 583 R HN 0.552 nan 8.270 nan 0.000 0.437 584 D N 0.026 120.435 120.400 0.016 0.000 2.104 584 D HA -0.134 4.507 4.640 0.002 0.000 0.194 584 D C 1.854 178.191 176.300 0.062 0.000 0.994 584 D CA 1.089 55.111 54.000 0.037 0.000 0.830 584 D CB -0.029 40.800 40.800 0.049 0.000 0.959 584 D HN -0.051 nan 8.370 nan 0.000 0.452 585 V N 0.615 120.571 119.914 0.069 0.000 2.332 585 V HA -0.230 3.892 4.120 0.002 0.000 0.248 585 V C 2.383 178.545 176.094 0.114 0.000 1.055 585 V CA 1.208 63.582 62.300 0.124 0.000 1.038 585 V CB -0.366 31.534 31.823 0.128 0.000 0.651 585 V HN 0.270 nan 8.190 nan 0.000 0.450 586 I N -0.553 120.056 120.570 0.064 0.000 2.202 586 I HA -0.212 3.959 4.170 0.002 0.000 0.242 586 I C 2.771 178.929 176.117 0.068 0.000 1.091 586 I CA 1.511 62.843 61.300 0.054 0.000 1.368 586 I CB -0.379 37.628 38.000 0.013 0.000 1.058 586 I HN 0.223 nan 8.210 nan 0.000 0.410 587 R N 0.678 121.214 120.500 0.061 0.000 2.070 587 R HA -0.184 4.157 4.340 0.002 0.000 0.233 587 R C 2.318 178.667 176.300 0.082 0.000 1.137 587 R CA 1.234 57.370 56.100 0.061 0.000 0.945 587 R CB -0.373 29.956 30.300 0.048 0.000 0.845 587 R HN 0.037 nan 8.270 nan 0.000 0.430 588 K N 0.781 121.234 120.400 0.087 0.000 2.127 588 K HA -0.110 4.211 4.320 0.002 0.000 0.208 588 K C 1.331 178.070 176.600 0.231 0.000 1.047 588 K CA 1.463 57.816 56.287 0.109 0.000 0.927 588 K CB -0.090 32.443 32.500 0.054 0.000 0.716 588 K HN 0.158 nan 8.250 nan 0.000 0.450 589 N N 0.409 119.239 118.700 0.216 0.000 2.280 589 N HA 0.026 4.768 4.740 0.002 0.000 0.192 589 N C -0.746 174.843 175.510 0.131 0.000 1.109 589 N CA 0.262 53.439 53.050 0.211 0.000 0.855 589 N CB 0.109 38.722 38.487 0.211 0.000 0.974 589 N HN 0.244 nan 8.380 nan 0.000 0.482 590 N N 0.325 119.090 118.700 0.109 0.000 2.740 590 N HA -0.168 4.574 4.740 0.002 0.000 0.248 590 N C -1.187 174.360 175.510 0.062 0.000 1.062 590 N CA 0.218 53.315 53.050 0.077 0.000 0.704 590 N CB -1.246 37.284 38.487 0.071 0.000 0.968 590 N HN 0.246 nan 8.380 nan 0.000 0.547 591 L N -0.011 121.249 121.223 0.061 0.000 2.307 591 L HA 0.363 4.704 4.340 0.002 0.000 0.282 591 L C 1.851 178.740 176.870 0.032 0.000 1.051 591 L CA -0.270 54.597 54.840 0.045 0.000 0.804 591 L CB 1.347 43.432 42.059 0.044 0.000 1.197 591 L HN 0.269 nan 8.230 nan 0.000 0.431 592 T N -3.049 111.521 114.554 0.026 0.000 3.034 592 T HA 0.096 4.448 4.350 0.002 0.000 0.248 592 T C 0.607 175.313 174.700 0.010 0.000 1.040 592 T CA 0.318 62.434 62.100 0.026 0.000 1.107 592 T CB 0.273 69.161 68.868 0.033 0.000 0.932 592 T HN 0.546 nan 8.240 nan 0.000 0.474 593 S N 0.172 115.868 115.700 -0.008 0.000 2.548 593 S HA 0.866 5.337 4.470 0.002 0.000 0.276 593 S C -0.813 173.751 174.600 -0.061 0.000 1.129 593 S CA -0.331 57.836 58.200 -0.056 0.000 0.931 593 S CB 2.028 65.195 63.200 -0.055 0.000 1.068 593 S HN 1.116 nan 8.310 nan 0.000 0.480 594 A N 1.410 124.160 122.820 -0.116 0.000 2.511 594 A HA 0.696 5.017 4.320 0.002 0.000 0.293 594 A C -2.349 175.152 177.584 -0.139 0.000 1.098 594 A CA -0.803 51.177 52.037 -0.095 0.000 0.643 594 A CB 0.413 19.367 19.000 -0.077 0.000 1.302 594 A HN 1.475 nan 8.150 nan 0.000 0.446 595 Y N 0.584 120.673 120.300 -0.353 0.000 2.328 595 Y HA 0.678 5.230 4.550 0.002 0.000 0.337 595 Y C -0.942 174.633 175.900 -0.542 0.000 0.966 595 Y CA -0.814 57.054 58.100 -0.388 0.000 1.136 595 Y CB 0.853 39.132 38.460 -0.302 0.000 1.170 595 Y HN 0.521 nan 8.280 nan 0.000 0.470 596 I N 6.042 126.173 120.570 -0.731 0.000 2.437 596 I HA 0.440 4.611 4.170 0.002 0.000 0.298 596 I C -0.492 175.276 176.117 -0.583 0.000 0.984 596 I CA -0.595 60.397 61.300 -0.513 0.000 1.214 596 I CB 1.575 39.371 38.000 -0.341 0.000 1.365 596 I HN 0.508 nan 8.210 nan 0.000 0.469 597 R N 6.748 127.109 120.500 -0.231 0.000 2.487 597 R HA 0.548 4.889 4.340 0.002 0.000 0.288 597 R C -2.930 173.388 176.300 0.030 0.000 1.394 597 R CA -1.895 54.165 56.100 -0.066 0.000 1.155 597 R CB 0.857 31.236 30.300 0.132 0.000 1.156 597 R HN 0.236 nan 8.270 nan 0.000 0.553 598 P HA 0.187 nan 4.420 nan 0.000 0.280 598 P C -1.277 176.120 177.300 0.160 0.000 1.244 598 P CA -0.383 62.770 63.100 0.088 0.000 0.784 598 P CB 1.012 32.753 31.700 0.068 0.000 0.913 599 L N 5.046 126.375 121.223 0.178 0.000 2.482 599 L HA 0.506 4.847 4.340 0.002 0.000 0.269 599 L C -1.419 175.633 176.870 0.304 0.000 0.967 599 L CA -0.574 54.401 54.840 0.225 0.000 0.851 599 L CB 1.236 43.365 42.059 0.116 0.000 1.242 599 L HN 0.342 nan 8.230 nan 0.000 0.404 600 I N 5.987 126.728 120.570 0.284 0.000 2.378 600 I HA 0.458 4.629 4.170 0.002 0.000 0.291 600 I C -0.681 175.589 176.117 0.256 0.000 0.992 600 I CA -0.579 60.849 61.300 0.215 0.000 1.154 600 I CB 1.501 39.583 38.000 0.137 0.000 1.315 600 I HN 0.475 nan 8.210 nan 0.000 0.448 601 F N 4.167 124.088 119.950 -0.048 0.000 2.626 601 F HA 0.688 5.217 4.527 0.003 0.000 0.311 601 F C -1.105 174.613 175.800 -0.136 0.000 1.088 601 F CA -1.284 56.645 58.000 -0.119 0.000 0.949 601 F CB 0.880 39.843 39.000 -0.062 0.000 1.322 601 F HN -0.075 nan 8.300 nan 0.000 0.461 602 V N 2.959 122.830 119.914 -0.072 0.000 2.405 602 V HA 0.486 4.607 4.120 0.002 0.000 0.264 602 V C 0.817 176.968 176.094 0.097 0.000 1.048 602 V CA 0.351 62.593 62.300 -0.098 0.000 0.966 602 V CB 0.080 31.788 31.823 -0.191 0.000 1.015 602 V HN 1.092 nan 8.190 nan 0.000 0.477 603 G N 3.068 111.862 108.800 -0.010 0.000 2.624 603 G HA2 0.086 4.048 3.960 0.002 0.000 0.217 603 G HA3 0.086 4.048 3.960 0.002 0.000 0.217 603 G C 0.039 175.013 174.900 0.123 0.000 1.506 603 G CA -0.345 44.824 45.100 0.114 0.000 1.072 603 G HN 0.650 nan 8.290 nan 0.000 0.568 604 D N 0.020 120.487 120.400 0.112 0.000 2.540 604 D HA 0.213 4.854 4.640 0.002 0.000 0.237 604 D C 0.200 176.509 176.300 0.015 0.000 1.181 604 D CA 0.080 54.125 54.000 0.074 0.000 1.119 604 D CB -0.162 40.663 40.800 0.042 0.000 1.119 604 D HN 0.069 nan 8.370 nan 0.000 0.498 605 V N 2.245 122.165 119.914 0.008 0.000 3.285 605 V HA 0.780 4.902 4.120 0.002 0.000 0.302 605 V C 1.298 177.382 176.094 -0.017 0.000 1.247 605 V CA -0.172 62.101 62.300 -0.046 0.000 1.035 605 V CB 1.437 33.161 31.823 -0.165 0.000 1.223 605 V HN 0.478 nan 8.190 nan 0.000 0.475 606 G N 0.069 108.846 108.800 -0.039 0.000 2.661 606 G HA2 0.145 4.106 3.960 0.002 0.000 0.272 606 G HA3 0.145 4.106 3.960 0.002 0.000 0.272 606 G C 0.327 175.275 174.900 0.081 0.000 1.296 606 G CA -0.234 44.868 45.100 0.002 0.000 0.998 606 G HN 0.537 nan 8.290 nan 0.000 0.553 607 M N 0.596 120.242 119.600 0.077 0.000 2.371 607 M HA 0.176 4.657 4.480 0.002 0.000 0.246 607 M C 1.358 177.750 176.300 0.155 0.000 1.103 607 M CA -0.172 55.209 55.300 0.136 0.000 1.010 607 M CB 0.089 32.726 32.600 0.062 0.000 1.457 607 M HN 0.500 nan 8.290 nan 0.000 0.486 608 G N 0.147 108.991 108.800 0.072 0.000 2.467 608 G HA2 0.347 4.309 3.960 0.002 0.000 0.257 608 G HA3 0.347 4.309 3.960 0.002 0.000 0.257 608 G C 1.000 175.869 174.900 -0.052 0.000 1.227 608 G CA -0.560 44.538 45.100 -0.003 0.000 0.835 608 G HN 0.079 nan 8.290 nan 0.000 0.556 609 V N 2.319 122.100 119.914 -0.221 0.000 2.324 609 V HA -0.173 3.949 4.120 0.002 0.000 0.250 609 V C 1.160 177.205 176.094 -0.082 0.000 1.060 609 V CA 1.662 63.741 62.300 -0.369 0.000 1.042 609 V CB -0.806 30.827 31.823 -0.315 0.000 0.650 609 V HN 0.656 nan 8.190 nan 0.000 0.450 610 N N 0.667 119.322 118.700 -0.076 0.000 2.414 610 N HA 0.376 5.118 4.740 0.002 0.000 0.256 610 N C -2.728 172.674 175.510 -0.180 0.000 1.029 610 N CA -1.127 51.877 53.050 -0.077 0.000 0.948 610 N CB 0.825 39.292 38.487 -0.034 0.000 1.102 610 N HN 0.259 nan 8.380 nan 0.000 0.496 611 P HA 0.103 nan 4.420 nan 0.000 0.269 611 P C -2.394 174.713 177.300 -0.322 0.000 1.209 611 P CA -0.862 61.859 63.100 -0.631 0.000 0.776 611 P CB -0.009 30.805 31.700 -1.476 0.000 0.876 612 P HA 0.099 nan 4.420 nan 0.000 0.271 612 P C -0.577 176.795 177.300 0.121 0.000 1.216 612 P CA -0.170 62.914 63.100 -0.027 0.000 0.776 612 P CB 0.484 32.170 31.700 -0.023 0.000 0.881 613 A N 2.272 125.159 122.820 0.111 0.000 2.561 613 A HA 0.374 4.695 4.320 0.002 0.000 0.234 613 A C 1.519 179.176 177.584 0.121 0.000 1.055 613 A CA 0.831 52.949 52.037 0.134 0.000 0.756 613 A CB -1.328 17.713 19.000 0.069 0.000 0.986 613 A HN 0.966 nan 8.150 nan 0.000 0.505 614 G N 0.354 109.207 108.800 0.088 0.000 2.176 614 G HA2 -0.261 3.701 3.960 0.002 0.000 0.253 614 G HA3 -0.261 3.701 3.960 0.002 0.000 0.253 614 G C 0.155 175.070 174.900 0.026 0.000 0.979 614 G CA 0.785 45.901 45.100 0.026 0.000 0.641 614 G HN 2.113 nan 8.290 nan 0.000 0.530 615 Y N 1.483 121.764 120.300 -0.032 0.000 2.281 615 Y HA 0.680 5.230 4.550 -0.001 0.000 0.337 615 Y C 0.517 176.389 175.900 -0.048 0.000 1.304 615 Y CA -0.416 57.655 58.100 -0.050 0.000 1.465 615 Y CB 0.905 39.321 38.460 -0.072 0.000 1.350 615 Y HN 0.711 nan 8.280 nan 0.000 0.575 616 S N -0.065 115.564 115.700 -0.117 0.000 2.595 616 S HA 0.628 5.099 4.470 0.002 0.000 0.281 616 S C -0.632 173.914 174.600 -0.091 0.000 1.117 616 S CA -0.484 57.581 58.200 -0.225 0.000 0.873 616 S CB 1.230 64.352 63.200 -0.130 0.000 1.108 616 S HN 1.098 nan 8.310 nan 0.000 0.477 617 T N -0.607 113.863 114.554 -0.141 0.000 2.918 617 T HA 0.548 4.900 4.350 0.002 0.000 0.283 617 T C -0.890 173.677 174.700 -0.222 0.000 1.001 617 T CA -0.682 61.322 62.100 -0.159 0.000 1.041 617 T CB 0.603 69.380 68.868 -0.152 0.000 1.028 617 T HN 0.580 nan 8.240 nan 0.000 0.511 618 D N 0.897 121.017 120.400 -0.467 0.000 2.175 618 D HA 0.525 5.166 4.640 0.002 0.000 0.248 618 D C -0.500 175.566 176.300 -0.390 0.000 1.047 618 D CA -0.250 53.454 54.000 -0.492 0.000 0.883 618 D CB 1.993 42.246 40.800 -0.913 0.000 1.180 618 D HN 0.389 nan 8.370 nan 0.000 0.438 619 V N 3.104 123.011 119.914 -0.011 0.000 2.680 619 V HA 0.490 4.612 4.120 0.002 0.000 0.309 619 V C -0.150 176.139 176.094 0.325 0.000 1.052 619 V CA -0.766 61.659 62.300 0.209 0.000 0.908 619 V CB 2.316 34.356 31.823 0.361 0.000 1.001 619 V HN 0.398 nan 8.190 nan 0.000 0.431 620 I N 4.734 125.499 120.570 0.325 0.000 2.619 620 I HA 0.550 4.721 4.170 0.002 0.000 0.292 620 I C -0.782 175.489 176.117 0.257 0.000 1.100 620 I CA -0.480 60.964 61.300 0.240 0.000 1.043 620 I CB 2.252 40.259 38.000 0.011 0.000 1.239 620 I HN 0.505 nan 8.210 nan 0.000 0.420 621 I N 4.791 125.541 120.570 0.300 0.000 2.497 621 I HA 0.561 4.732 4.170 0.002 0.000 0.284 621 I C -0.217 176.002 176.117 0.169 0.000 1.060 621 I CA -0.493 60.914 61.300 0.178 0.000 1.071 621 I CB 2.027 40.076 38.000 0.082 0.000 1.216 621 I HN 0.611 nan 8.210 nan 0.000 0.442 622 A N 4.968 127.864 122.820 0.127 0.000 2.342 622 A HA 0.962 5.284 4.320 0.002 0.000 0.323 622 A C -0.655 177.076 177.584 0.246 0.000 1.125 622 A CA -0.491 51.670 52.037 0.206 0.000 0.785 622 A CB 1.578 20.669 19.000 0.152 0.000 1.221 622 A HN 0.769 nan 8.150 nan 0.000 0.463 623 A N 1.452 124.459 122.820 0.311 0.000 2.401 623 A HA 0.993 5.314 4.320 0.002 0.000 0.310 623 A C -0.809 176.974 177.584 0.331 0.000 1.075 623 A CA -0.537 51.577 52.037 0.128 0.000 0.746 623 A CB 0.673 19.706 19.000 0.056 0.000 1.277 623 A HN 1.928 nan 8.150 nan 0.000 0.425 624 F N -1.284 118.745 119.950 0.132 0.000 2.744 624 F HA 0.678 5.206 4.527 0.002 0.000 0.311 624 F C -3.468 172.394 175.800 0.104 0.000 1.144 624 F CA -2.373 55.678 58.000 0.083 0.000 0.938 624 F CB 0.738 39.761 39.000 0.039 0.000 1.292 624 F HN 0.268 nan 8.300 nan 0.000 0.444 625 P HA 0.170 nan 4.420 nan 0.000 0.271 625 P C -1.522 176.007 177.300 0.383 0.000 1.216 625 P CA 0.488 63.706 63.100 0.197 0.000 0.776 625 P CB 0.437 32.223 31.700 0.143 0.000 0.881 626 W N 3.127 124.464 121.300 0.062 0.000 3.326 626 W HA 0.499 5.160 4.660 0.002 0.000 0.333 626 W C 0.027 176.556 176.519 0.017 0.000 1.108 626 W CA -0.475 56.912 57.345 0.070 0.000 1.245 626 W CB 1.454 30.927 29.460 0.021 0.000 1.331 626 W HN 0.473 nan 8.180 nan 0.000 0.464 627 G N 1.995 110.819 108.800 0.039 0.000 2.486 627 G HA2 0.461 4.422 3.960 0.002 0.000 0.272 627 G HA3 0.461 4.422 3.960 0.002 0.000 0.272 627 G C -0.380 174.385 174.900 -0.225 0.000 1.426 627 G CA -0.182 44.872 45.100 -0.077 0.000 1.058 627 G HN 0.818 nan 8.290 nan 0.000 0.531 628 A N -1.409 121.324 122.820 -0.144 0.000 2.492 628 A HA 0.335 4.657 4.320 0.002 0.000 0.254 628 A C 0.815 178.273 177.584 -0.211 0.000 1.091 628 A CA -0.218 51.745 52.037 -0.124 0.000 0.768 628 A CB 0.008 18.982 19.000 -0.045 0.000 1.028 628 A HN 0.729 nan 8.150 nan 0.000 0.498 629 Y N 2.884 122.956 120.300 -0.380 0.000 2.128 629 Y HA -0.193 4.359 4.550 0.003 0.000 0.284 629 Y C 1.485 177.261 175.900 -0.206 0.000 1.154 629 Y CA 2.395 60.242 58.100 -0.421 0.000 1.149 629 Y CB -0.058 38.189 38.460 -0.354 0.000 0.976 629 Y HN 0.572 nan 8.280 nan 0.000 0.505 630 L N -0.071 121.090 121.223 -0.104 0.000 2.612 630 L HA 0.286 4.628 4.340 0.002 0.000 0.230 630 L C 0.600 177.410 176.870 -0.101 0.000 1.140 630 L CA 0.342 55.107 54.840 -0.125 0.000 0.896 630 L CB -0.585 41.483 42.059 0.015 0.000 1.065 630 L HN 0.411 nan 8.230 nan 0.000 0.447 631 G N -1.809 106.927 108.800 -0.108 0.000 2.402 631 G HA2 0.113 4.074 3.960 0.002 0.000 0.666 631 G HA3 0.113 4.074 3.960 0.002 0.000 0.666 631 G C 0.279 175.148 174.900 -0.050 0.000 1.402 631 G CA -0.440 44.614 45.100 -0.076 0.000 0.920 631 G HN -0.062 nan 8.290 nan 0.000 0.651 632 A N 0.196 122.990 122.820 -0.044 0.000 1.865 632 A HA 0.047 4.368 4.320 0.002 0.000 0.217 632 A C 1.852 179.421 177.584 -0.025 0.000 1.191 632 A CA 2.352 54.370 52.037 -0.033 0.000 0.623 632 A CB -0.292 18.692 19.000 -0.027 0.000 0.826 632 A HN 0.694 nan 8.150 nan 0.000 0.444 633 E N -0.159 120.030 120.200 -0.020 0.000 2.489 633 E HA 0.205 4.557 4.350 0.002 0.000 0.193 633 E C 1.909 178.507 176.600 -0.003 0.000 1.057 633 E CA 0.648 57.041 56.400 -0.013 0.000 0.866 633 E CB -0.306 29.388 29.700 -0.010 0.000 0.916 633 E HN 0.588 nan 8.360 nan 0.000 0.500 634 A N 1.159 123.978 122.820 -0.000 0.000 1.933 634 A HA -0.127 4.194 4.320 0.002 0.000 0.218 634 A C 2.236 179.838 177.584 0.030 0.000 1.175 634 A CA 0.872 52.919 52.037 0.017 0.000 0.628 634 A CB -0.525 18.485 19.000 0.017 0.000 0.814 634 A HN 0.216 nan 8.150 nan 0.000 0.444 635 L N -1.277 119.961 121.223 0.025 0.000 2.201 635 L HA -0.141 4.201 4.340 0.002 0.000 0.212 635 L C 2.555 179.434 176.870 0.016 0.000 1.105 635 L CA 1.655 56.517 54.840 0.036 0.000 0.775 635 L CB -0.357 41.721 42.059 0.031 0.000 0.913 635 L HN 0.553 nan 8.230 nan 0.000 0.440 636 E N -0.253 119.948 120.200 0.001 0.000 2.079 636 E HA -0.129 4.222 4.350 0.002 0.000 0.191 636 E C 2.110 178.714 176.600 0.008 0.000 0.961 636 E CA 0.451 56.848 56.400 -0.004 0.000 0.823 636 E CB 0.243 29.933 29.700 -0.016 0.000 0.789 636 E HN 0.445 nan 8.360 nan 0.000 0.459 637 Q N -0.489 119.318 119.800 0.012 0.000 2.354 637 Q HA 0.197 4.538 4.340 0.002 0.000 0.203 637 Q C 0.445 176.465 176.000 0.033 0.000 0.933 637 Q CA 0.396 56.210 55.803 0.019 0.000 0.901 637 Q CB 1.259 30.006 28.738 0.014 0.000 1.007 637 Q HN 0.303 nan 8.270 nan 0.000 0.495 638 G N 1.226 110.050 108.800 0.040 0.000 2.712 638 G HA2 -0.164 3.797 3.960 0.002 0.000 0.683 638 G HA3 -0.164 3.797 3.960 0.002 0.000 0.683 638 G C -0.639 174.298 174.900 0.062 0.000 1.320 638 G CA -0.347 44.789 45.100 0.061 0.000 0.847 638 G HN 0.310 nan 8.290 nan 0.000 0.553 639 I N -3.167 117.452 120.570 0.081 0.000 3.108 639 I HA 0.809 4.981 4.170 0.002 0.000 0.312 639 I C -1.094 175.090 176.117 0.112 0.000 1.095 639 I CA -1.311 60.040 61.300 0.085 0.000 1.000 639 I CB 2.474 40.527 38.000 0.087 0.000 1.229 639 I HN 0.345 nan 8.210 nan 0.000 0.454 640 D N 3.085 123.567 120.400 0.137 0.000 2.329 640 D HA 0.577 5.219 4.640 0.002 0.000 0.232 640 D C -0.404 176.064 176.300 0.280 0.000 1.088 640 D CA 0.009 54.134 54.000 0.209 0.000 0.835 640 D CB 2.004 42.928 40.800 0.206 0.000 1.078 640 D HN 0.784 nan 8.370 nan 0.000 0.495 641 A N 2.664 125.603 122.820 0.198 0.000 2.281 641 A HA 0.782 5.103 4.320 0.002 0.000 0.329 641 A C -0.386 177.107 177.584 -0.152 0.000 1.122 641 A CA -0.715 51.367 52.037 0.075 0.000 0.850 641 A CB 1.657 20.689 19.000 0.052 0.000 1.207 641 A HN 0.593 nan 8.150 nan 0.000 0.495 642 M N 1.843 121.244 119.600 -0.332 0.000 2.386 642 M HA 0.469 4.951 4.480 0.002 0.000 0.293 642 M C -1.759 174.413 176.300 -0.214 0.000 1.120 642 M CA -0.620 54.350 55.300 -0.550 0.000 0.909 642 M CB 1.835 33.769 32.600 -1.108 0.000 1.661 642 M HN 0.394 nan 8.290 nan 0.000 0.452 643 V N 3.423 123.260 119.914 -0.128 0.000 2.470 643 V HA 0.156 4.277 4.120 0.002 0.000 0.276 643 V C 0.522 176.599 176.094 -0.028 0.000 1.040 643 V CA 0.010 62.280 62.300 -0.050 0.000 1.008 643 V CB 1.001 32.813 31.823 -0.019 0.000 0.990 643 V HN 0.932 nan 8.190 nan 0.000 0.477 644 S N 3.616 119.323 115.700 0.012 0.000 2.593 644 S HA 0.116 4.587 4.470 0.002 0.000 0.269 644 S C 1.424 176.049 174.600 0.042 0.000 1.334 644 S CA 0.010 58.251 58.200 0.067 0.000 1.015 644 S CB 1.062 64.345 63.200 0.138 0.000 0.912 644 S HN 1.029 nan 8.310 nan 0.000 0.541 645 S N 2.170 117.877 115.700 0.012 0.000 2.558 645 S HA 0.142 4.613 4.470 0.002 0.000 0.217 645 S C -0.139 174.336 174.600 -0.208 0.000 0.975 645 S CA -0.508 57.614 58.200 -0.131 0.000 0.912 645 S CB -0.260 62.804 63.200 -0.227 0.000 0.776 645 S HN 0.668 nan 8.310 nan 0.000 0.526 646 W N 2.396 123.697 121.300 0.001 0.000 2.469 646 W HA 0.543 5.205 4.660 0.002 0.000 0.320 646 W C -0.017 176.497 176.519 -0.010 0.000 1.086 646 W CA -0.988 56.355 57.345 -0.002 0.000 1.211 646 W CB 0.648 30.107 29.460 -0.001 0.000 1.298 646 W HN 0.086 nan 8.180 nan 0.000 0.525 647 N N 1.641 120.487 118.700 0.244 0.000 2.489 647 N HA 0.495 5.236 4.740 0.002 0.000 0.284 647 N C -0.330 175.253 175.510 0.121 0.000 1.158 647 N CA -1.010 52.119 53.050 0.132 0.000 0.965 647 N CB 1.085 39.617 38.487 0.075 0.000 1.195 647 N HN 0.227 nan 8.380 nan 0.000 0.506 648 R N 0.659 121.202 120.500 0.072 0.000 2.528 648 R HA 0.439 4.780 4.340 0.002 0.000 0.271 648 R C -0.135 176.194 176.300 0.049 0.000 1.056 648 R CA -0.677 55.452 56.100 0.048 0.000 1.117 648 R CB 0.698 31.016 30.300 0.029 0.000 1.085 648 R HN 0.628 nan 8.270 nan 0.000 0.530 649 A N 1.715 124.560 122.820 0.042 0.000 2.603 649 A HA 0.156 4.477 4.320 0.002 0.000 0.235 649 A C 0.287 177.898 177.584 0.045 0.000 1.035 649 A CA 0.458 52.523 52.037 0.046 0.000 0.755 649 A CB -0.118 18.910 19.000 0.047 0.000 0.954 649 A HN 0.786 nan 8.150 nan 0.000 0.511 650 A N 4.523 127.369 122.820 0.044 0.000 2.425 650 A HA 0.502 4.823 4.320 0.002 0.000 0.242 650 A C -0.734 176.872 177.584 0.036 0.000 1.077 650 A CA -0.710 51.350 52.037 0.038 0.000 0.781 650 A CB -0.446 18.575 19.000 0.034 0.000 1.020 650 A HN 0.670 nan 8.150 nan 0.000 0.494 651 P HA -0.190 nan 4.420 nan 0.000 0.219 651 P C 0.680 177.992 177.300 0.021 0.000 1.161 651 P CA 2.125 65.243 63.100 0.030 0.000 0.909 651 P CB 0.099 31.818 31.700 0.031 0.000 0.793 652 N N -2.226 116.484 118.700 0.018 0.000 2.635 652 N HA 0.055 4.796 4.740 0.002 0.000 0.307 652 N C 0.542 176.060 175.510 0.013 0.000 1.433 652 N CA 0.072 53.127 53.050 0.009 0.000 0.973 652 N CB -0.208 38.283 38.487 0.005 0.000 1.304 652 N HN 0.077 nan 8.380 nan 0.000 0.507 653 T N -2.764 111.804 114.554 0.023 0.000 3.391 653 T HA 0.375 4.726 4.350 0.002 0.000 0.233 653 T C 0.481 175.209 174.700 0.047 0.000 0.960 653 T CA 0.077 62.198 62.100 0.036 0.000 1.342 653 T CB 0.165 69.059 68.868 0.044 0.000 1.124 653 T HN 0.002 nan 8.240 nan 0.000 0.396 654 I N 4.102 124.709 120.570 0.062 0.000 2.448 654 I HA 0.369 4.540 4.170 0.002 0.000 0.281 654 I C -2.560 173.603 176.117 0.078 0.000 1.027 654 I CA -2.646 58.716 61.300 0.102 0.000 1.111 654 I CB 1.975 40.054 38.000 0.132 0.000 1.236 654 I HN 0.215 nan 8.210 nan 0.000 0.452 655 P HA -0.073 nan 4.420 nan 0.000 0.255 655 P C 0.913 178.238 177.300 0.040 0.000 1.161 655 P CA 0.347 63.444 63.100 -0.005 0.000 0.768 655 P CB 0.376 32.009 31.700 -0.111 0.000 0.746 656 T N 0.029 114.598 114.554 0.025 0.000 3.088 656 T HA 0.070 4.421 4.350 0.002 0.000 0.259 656 T C 1.651 176.344 174.700 -0.011 0.000 1.122 656 T CA 0.670 62.786 62.100 0.026 0.000 1.095 656 T CB -0.190 68.694 68.868 0.027 0.000 0.930 656 T HN 0.333 nan 8.240 nan 0.000 0.508 657 A N 1.201 123.995 122.820 -0.043 0.000 2.119 657 A HA 0.663 4.984 4.320 0.002 0.000 0.216 657 A C 1.511 179.046 177.584 -0.082 0.000 1.152 657 A CA 0.412 52.382 52.037 -0.111 0.000 0.708 657 A CB -0.619 18.301 19.000 -0.134 0.000 0.805 657 A HN 0.736 nan 8.150 nan 0.000 0.460 658 A N 0.001 122.814 122.820 -0.012 0.000 2.301 658 A HA 0.530 4.851 4.320 0.002 0.000 0.298 658 A C 0.231 177.841 177.584 0.044 0.000 1.185 658 A CA -0.487 51.575 52.037 0.042 0.000 0.830 658 A CB 0.202 19.302 19.000 0.168 0.000 1.112 658 A HN 0.252 nan 8.150 nan 0.000 0.508 659 K N 2.280 122.658 120.400 -0.037 0.000 2.222 659 K HA 0.473 4.795 4.320 0.002 0.000 0.243 659 K C -0.085 176.403 176.600 -0.187 0.000 1.160 659 K CA -0.030 56.155 56.287 -0.170 0.000 1.090 659 K CB -0.043 32.245 32.500 -0.354 0.000 1.694 659 K HN 0.785 nan 8.250 nan 0.000 0.361 660 A N 1.444 124.298 122.820 0.057 0.000 2.320 660 A HA 0.530 4.851 4.320 0.002 0.000 0.334 660 A C 1.170 178.947 177.584 0.322 0.000 1.147 660 A CA -0.417 51.711 52.037 0.151 0.000 0.820 660 A CB 1.175 20.213 19.000 0.063 0.000 1.218 660 A HN 0.696 nan 8.150 nan 0.000 0.482 661 G N 1.049 110.053 108.800 0.339 0.000 2.459 661 G HA2 -0.052 3.910 3.960 0.002 0.000 0.217 661 G HA3 -0.052 3.910 3.960 0.002 0.000 0.217 661 G C 1.426 176.475 174.900 0.249 0.000 1.183 661 G CA 1.417 46.694 45.100 0.295 0.000 0.776 661 G HN 1.314 nan 8.290 nan 0.000 0.552 662 G N 0.947 109.848 108.800 0.169 0.000 2.485 662 G HA2 -0.273 3.689 3.960 0.002 0.000 0.221 662 G HA3 -0.273 3.689 3.960 0.002 0.000 0.221 662 G C 1.698 176.700 174.900 0.170 0.000 1.115 662 G CA 1.191 46.374 45.100 0.139 0.000 0.751 662 G HN 0.416 nan 8.290 nan 0.000 0.567 663 N N 0.084 118.926 118.700 0.237 0.000 2.205 663 N HA -0.107 4.634 4.740 0.002 0.000 0.186 663 N C 1.493 177.085 175.510 0.137 0.000 1.015 663 N CA 0.699 53.870 53.050 0.201 0.000 0.862 663 N CB -0.475 38.165 38.487 0.255 0.000 0.986 663 N HN 0.408 nan 8.380 nan 0.000 0.429 664 Y N 1.058 121.421 120.300 0.104 0.000 2.680 664 Y HA 0.063 4.614 4.550 0.002 0.000 0.303 664 Y C 1.953 177.863 175.900 0.016 0.000 1.166 664 Y CA 0.143 58.291 58.100 0.080 0.000 1.344 664 Y CB -0.466 38.060 38.460 0.110 0.000 1.002 664 Y HN 0.078 nan 8.280 nan 0.000 0.537 665 L N -1.766 119.482 121.223 0.041 0.000 2.141 665 L HA -0.209 4.133 4.340 0.002 0.000 0.209 665 L C 2.632 179.418 176.870 -0.140 0.000 1.094 665 L CA 1.433 56.246 54.840 -0.044 0.000 0.763 665 L CB -0.510 41.520 42.059 -0.047 0.000 0.908 665 L HN 0.166 nan 8.230 nan 0.000 0.437 666 S N -0.628 114.988 115.700 -0.139 0.000 2.355 666 S HA -0.172 4.300 4.470 0.002 0.000 0.222 666 S C 2.192 176.676 174.600 -0.193 0.000 1.031 666 S CA 1.787 59.881 58.200 -0.176 0.000 0.993 666 S CB -0.063 63.070 63.200 -0.113 0.000 0.859 666 S HN 0.398 nan 8.310 nan 0.000 0.453 667 S N 1.922 117.476 115.700 -0.244 0.000 2.399 667 S HA -0.000 4.471 4.470 0.002 0.000 0.231 667 S C 1.754 176.295 174.600 -0.099 0.000 1.022 667 S CA 0.996 59.057 58.200 -0.232 0.000 0.983 667 S CB -0.504 62.382 63.200 -0.524 0.000 0.803 667 S HN 0.498 nan 8.310 nan 0.000 0.480 668 L N 1.695 122.868 121.223 -0.083 0.000 2.017 668 L HA -0.038 4.303 4.340 0.002 0.000 0.208 668 L C 1.975 178.778 176.870 -0.111 0.000 1.073 668 L CA 1.741 56.553 54.840 -0.047 0.000 0.745 668 L CB -0.986 41.048 42.059 -0.042 0.000 0.894 668 L HN 0.347 nan 8.230 nan 0.000 0.432 669 L N -0.984 120.096 121.223 -0.239 0.000 2.017 669 L HA -0.228 4.113 4.340 0.002 0.000 0.208 669 L C 2.606 179.369 176.870 -0.178 0.000 1.073 669 L CA 1.022 55.623 54.840 -0.397 0.000 0.745 669 L CB -0.664 40.813 42.059 -0.968 0.000 0.894 669 L HN 0.090 nan 8.230 nan 0.000 0.432 670 V N 0.117 119.975 119.914 -0.094 0.000 2.261 670 V HA -0.214 3.907 4.120 0.002 0.000 0.246 670 V C 2.588 178.715 176.094 0.054 0.000 1.047 670 V CA 2.128 64.458 62.300 0.049 0.000 1.015 670 V CB -1.242 30.600 31.823 0.033 0.000 0.642 670 V HN 0.572 nan 8.190 nan 0.000 0.446 671 G N 0.030 108.848 108.800 0.031 0.000 2.408 671 G HA2 -0.236 3.726 3.960 0.002 0.000 0.217 671 G HA3 -0.236 3.726 3.960 0.002 0.000 0.217 671 G C 1.856 176.782 174.900 0.044 0.000 1.150 671 G CA 1.245 46.378 45.100 0.056 0.000 0.776 671 G HN 0.633 nan 8.290 nan 0.000 0.542 672 S N 0.359 116.071 115.700 0.020 0.000 2.402 672 S HA -0.078 4.394 4.470 0.002 0.000 0.229 672 S C 2.009 176.606 174.600 -0.005 0.000 1.021 672 S CA 1.562 59.765 58.200 0.005 0.000 0.974 672 S CB -0.242 62.951 63.200 -0.012 0.000 0.800 672 S HN 0.562 nan 8.310 nan 0.000 0.484 673 E N 1.757 121.972 120.200 0.026 0.000 2.077 673 E HA -0.110 4.241 4.350 0.002 0.000 0.193 673 E C 2.156 178.745 176.600 -0.018 0.000 0.989 673 E CA 0.999 57.402 56.400 0.004 0.000 0.800 673 E CB -0.452 29.345 29.700 0.162 0.000 0.746 673 E HN 0.661 nan 8.360 nan 0.000 0.452 674 A N 1.226 124.091 122.820 0.074 0.000 1.873 674 A HA -0.154 4.167 4.320 0.002 0.000 0.215 674 A C 2.166 179.873 177.584 0.206 0.000 1.186 674 A CA 1.467 53.596 52.037 0.153 0.000 0.616 674 A CB -0.442 18.619 19.000 0.100 0.000 0.823 674 A HN 0.169 nan 8.150 nan 0.000 0.442 675 R N -1.051 119.508 120.500 0.098 0.000 2.148 675 R HA -0.009 4.332 4.340 0.002 0.000 0.227 675 R C 2.361 178.677 176.300 0.027 0.000 1.103 675 R CA 1.147 57.287 56.100 0.066 0.000 0.983 675 R CB -0.215 30.101 30.300 0.026 0.000 0.874 675 R HN 0.437 nan 8.270 nan 0.000 0.451 676 R N -0.426 120.045 120.500 -0.048 0.000 2.148 676 R HA -0.069 4.272 4.340 0.002 0.000 0.223 676 R C 0.722 176.980 176.300 -0.069 0.000 1.088 676 R CA 1.125 57.154 56.100 -0.119 0.000 0.985 676 R CB 0.075 30.223 30.300 -0.254 0.000 0.880 676 R HN 0.460 nan 8.270 nan 0.000 0.451 677 H N -1.966 117.186 119.070 0.137 0.000 2.505 677 H HA 0.199 4.756 4.556 0.002 0.000 0.289 677 H C 0.851 176.170 175.328 -0.015 0.000 1.052 677 H CA 0.087 56.215 56.048 0.132 0.000 1.156 677 H CB 1.122 31.057 29.762 0.288 0.000 1.507 677 H HN 0.411 nan 8.280 nan 0.000 0.548 678 G N 0.030 108.867 108.800 0.062 0.000 2.176 678 G HA2 -0.303 3.658 3.960 0.002 0.000 0.253 678 G HA3 -0.303 3.658 3.960 0.002 0.000 0.253 678 G C -0.314 174.498 174.900 -0.147 0.000 0.979 678 G CA -0.229 44.815 45.100 -0.094 0.000 0.641 678 G HN 0.346 nan 8.290 nan 0.000 0.530 679 Y N -0.301 120.040 120.300 0.068 0.000 2.374 679 Y HA 0.571 5.123 4.550 0.002 0.000 0.322 679 Y C 1.708 177.628 175.900 0.034 0.000 1.275 679 Y CA -0.271 57.864 58.100 0.057 0.000 1.307 679 Y CB 0.871 39.378 38.460 0.079 0.000 1.282 679 Y HN 0.026 nan 8.280 nan 0.000 0.509 680 Q N 0.204 120.125 119.800 0.202 0.000 2.302 680 Q HA 0.046 4.388 4.340 0.002 0.000 0.202 680 Q C -0.261 175.792 176.000 0.087 0.000 0.936 680 Q CA 0.770 56.633 55.803 0.099 0.000 0.886 680 Q CB 0.523 29.302 28.738 0.068 0.000 0.986 680 Q HN 0.544 nan 8.270 nan 0.000 0.487 681 E N -1.771 118.501 120.200 0.121 0.000 2.407 681 E HA 0.568 4.919 4.350 0.002 0.000 0.279 681 E C -1.375 175.269 176.600 0.072 0.000 1.012 681 E CA -0.522 55.936 56.400 0.098 0.000 0.800 681 E CB 1.445 31.210 29.700 0.108 0.000 1.276 681 E HN 0.063 nan 8.360 nan 0.000 0.452 682 G N 1.865 110.701 108.800 0.060 0.000 2.420 682 G HA2 0.657 4.618 3.960 0.002 0.000 0.331 682 G HA3 0.657 4.618 3.960 0.002 0.000 0.331 682 G C -0.716 174.200 174.900 0.027 0.000 1.168 682 G CA -0.626 44.489 45.100 0.026 0.000 0.936 682 G HN 0.432 nan 8.290 nan 0.000 0.479 683 I N 1.544 122.116 120.570 0.003 0.000 2.339 683 I HA 0.492 4.663 4.170 0.002 0.000 0.290 683 I C 0.553 176.675 176.117 0.008 0.000 0.994 683 I CA -0.691 60.610 61.300 0.002 0.000 1.191 683 I CB 1.898 39.886 38.000 -0.020 0.000 1.343 683 I HN 0.522 nan 8.210 nan 0.000 0.458 684 A N 7.542 130.373 122.820 0.017 0.000 2.303 684 A HA 0.825 5.146 4.320 0.002 0.000 0.317 684 A C -0.511 177.084 177.584 0.018 0.000 1.149 684 A CA -0.513 51.543 52.037 0.030 0.000 0.822 684 A CB 0.825 19.849 19.000 0.040 0.000 1.131 684 A HN 0.694 nan 8.150 nan 0.000 0.493 685 L N 1.426 122.661 121.223 0.021 0.000 2.352 685 L HA 0.383 4.724 4.340 0.002 0.000 0.269 685 L C 0.209 177.092 176.870 0.022 0.000 1.034 685 L CA -1.073 53.775 54.840 0.013 0.000 0.806 685 L CB 1.329 43.381 42.059 -0.010 0.000 1.244 685 L HN 0.922 nan 8.230 nan 0.000 0.447 686 D N 0.317 120.732 120.400 0.026 0.000 2.478 686 D HA 0.061 4.702 4.640 0.002 0.000 0.269 686 D C 1.042 177.340 176.300 -0.004 0.000 1.232 686 D CA -0.452 53.566 54.000 0.030 0.000 1.059 686 D CB 0.754 41.590 40.800 0.060 0.000 1.104 686 D HN 0.300 nan 8.370 nan 0.000 0.566 687 V N -1.997 117.917 119.914 0.001 0.000 2.913 687 V HA -0.128 3.993 4.120 0.002 0.000 0.260 687 V C 1.156 177.206 176.094 -0.073 0.000 1.098 687 V CA 1.208 63.496 62.300 -0.020 0.000 1.121 687 V CB -0.897 30.928 31.823 0.002 0.000 0.714 687 V HN 0.412 nan 8.190 nan 0.000 0.487 688 N N 1.189 119.820 118.700 -0.115 0.000 2.422 688 N HA 0.175 4.916 4.740 0.002 0.000 0.181 688 N C 1.602 176.824 175.510 -0.479 0.000 1.080 688 N CA 1.144 54.035 53.050 -0.265 0.000 0.893 688 N CB 0.845 39.178 38.487 -0.257 0.000 0.973 688 N HN 0.807 nan 8.380 nan 0.000 0.456 689 G N 0.161 108.758 108.800 -0.338 0.000 2.144 689 G HA2 -0.233 3.728 3.960 0.002 0.000 0.218 689 G HA3 -0.233 3.728 3.960 0.002 0.000 0.218 689 G C -0.376 174.355 174.900 -0.282 0.000 0.988 689 G CA -0.311 44.606 45.100 -0.304 0.000 0.659 689 G HN 0.360 nan 8.290 nan 0.000 0.522 690 Y N -0.426 119.857 120.300 -0.029 0.000 2.488 690 Y HA 0.672 5.223 4.550 0.002 0.000 0.325 690 Y C 1.411 177.282 175.900 -0.047 0.000 1.204 690 Y CA -1.452 56.622 58.100 -0.042 0.000 1.229 690 Y CB 1.018 39.454 38.460 -0.039 0.000 1.274 690 Y HN 0.051 nan 8.280 nan 0.000 0.493 691 I N 1.138 121.778 120.570 0.116 0.000 2.618 691 I HA -0.090 4.081 4.170 0.002 0.000 0.284 691 I C 0.879 177.009 176.117 0.021 0.000 1.146 691 I CA 0.631 61.945 61.300 0.022 0.000 1.425 691 I CB 1.080 39.058 38.000 -0.037 0.000 1.383 691 I HN 0.718 nan 8.210 nan 0.000 0.562 692 S N 4.914 120.620 115.700 0.011 0.000 2.583 692 S HA 0.180 4.651 4.470 0.002 0.000 0.203 692 S C 0.123 174.714 174.600 -0.015 0.000 0.952 692 S CA 0.469 58.675 58.200 0.010 0.000 0.887 692 S CB 0.281 63.495 63.200 0.023 0.000 0.857 692 S HN 0.849 nan 8.310 nan 0.000 0.611 693 E N -1.579 118.614 120.200 -0.012 0.000 2.395 693 E HA 0.456 4.808 4.350 0.002 0.000 0.273 693 E C -0.185 176.415 176.600 0.001 0.000 1.206 693 E CA -0.770 55.620 56.400 -0.017 0.000 0.899 693 E CB -0.083 29.612 29.700 -0.009 0.000 1.405 693 E HN 0.367 nan 8.360 nan 0.000 0.418 694 G N -0.532 108.278 108.800 0.017 0.000 2.621 694 G HA2 0.394 4.356 3.960 0.002 0.000 0.271 694 G HA3 0.394 4.356 3.960 0.002 0.000 0.271 694 G C 0.910 175.830 174.900 0.034 0.000 1.236 694 G CA -0.181 44.941 45.100 0.037 0.000 0.958 694 G HN 0.727 nan 8.290 nan 0.000 0.512 695 A N -0.808 122.041 122.820 0.048 0.000 1.948 695 A HA 0.177 4.499 4.320 0.002 0.000 0.220 695 A C 1.881 179.465 177.584 -0.001 0.000 1.177 695 A CA 2.259 54.308 52.037 0.020 0.000 0.636 695 A CB -0.339 18.697 19.000 0.060 0.000 0.815 695 A HN 1.674 nan 8.150 nan 0.000 0.449 696 G N -0.671 108.175 108.800 0.077 0.000 5.021 696 G HA2 0.456 4.417 3.960 0.002 0.000 0.254 696 G HA3 0.456 4.417 3.960 0.002 0.000 0.254 696 G C -0.509 174.447 174.900 0.093 0.000 0.932 696 G CA 0.353 45.514 45.100 0.102 0.000 0.743 696 G HN 0.502 nan 8.290 nan 0.000 0.441 697 E N 0.213 120.464 120.200 0.085 0.000 2.375 697 E HA 0.243 4.594 4.350 0.002 0.000 0.280 697 E C -1.451 175.194 176.600 0.075 0.000 0.972 697 E CA -0.922 55.533 56.400 0.092 0.000 0.782 697 E CB 0.753 30.521 29.700 0.112 0.000 1.229 697 E HN -0.073 nan 8.360 nan 0.000 0.439 698 N N 1.155 119.905 118.700 0.084 0.000 2.444 698 N HA 0.209 4.951 4.740 0.002 0.000 0.255 698 N C -0.525 174.992 175.510 0.012 0.000 1.255 698 N CA -0.298 52.769 53.050 0.029 0.000 0.933 698 N CB 0.822 39.326 38.487 0.029 0.000 1.143 698 N HN 0.413 nan 8.380 nan 0.000 0.453 699 L N 2.178 123.320 121.223 -0.135 0.000 2.341 699 L HA 0.536 4.877 4.340 0.002 0.000 0.278 699 L C -1.390 175.253 176.870 -0.379 0.000 1.005 699 L CA -0.350 54.398 54.840 -0.154 0.000 0.818 699 L CB 0.610 42.600 42.059 -0.115 0.000 1.259 699 L HN 0.412 nan 8.230 nan 0.000 0.418 700 F N 2.412 122.097 119.950 -0.442 0.000 2.563 700 F HA 0.534 5.063 4.527 0.002 0.000 0.316 700 F C 0.085 175.657 175.800 -0.381 0.000 1.076 700 F CA -0.558 57.120 58.000 -0.537 0.000 0.921 700 F CB 2.183 40.465 39.000 -1.197 0.000 1.209 700 F HN 0.408 nan 8.300 nan 0.000 0.462 701 E N 1.127 121.361 120.200 0.058 0.000 2.293 701 E HA 0.655 5.006 4.350 0.002 0.000 0.270 701 E C -1.620 175.143 176.600 0.273 0.000 0.879 701 E CA -0.954 55.509 56.400 0.104 0.000 0.756 701 E CB 3.142 32.849 29.700 0.013 0.000 1.208 701 E HN 0.240 nan 8.360 nan 0.000 0.428 702 V N 2.610 122.669 119.914 0.243 0.000 2.448 702 V HA 0.452 4.573 4.120 0.002 0.000 0.295 702 V C -0.632 175.591 176.094 0.216 0.000 1.025 702 V CA -0.709 61.765 62.300 0.289 0.000 0.859 702 V CB 1.584 33.557 31.823 0.250 0.000 0.988 702 V HN 0.497 nan 8.190 nan 0.000 0.431 703 K N 3.240 123.815 120.400 0.292 0.000 2.601 703 K HA 0.491 4.812 4.320 0.002 0.000 0.249 703 K C -0.560 176.172 176.600 0.220 0.000 0.966 703 K CA -0.242 56.148 56.287 0.172 0.000 0.827 703 K CB 0.850 33.337 32.500 -0.023 0.000 1.178 703 K HN 0.561 nan 8.250 nan 0.000 0.437 704 D N 3.868 124.349 120.400 0.135 0.000 2.723 704 D HA -0.175 4.466 4.640 0.002 0.000 0.236 704 D C 0.642 177.011 176.300 0.114 0.000 1.138 704 D CA 2.050 56.117 54.000 0.112 0.000 0.676 704 D CB -1.201 39.662 40.800 0.104 0.000 1.069 704 D HN 1.074 nan 8.370 nan 0.000 0.430 705 G N -2.316 106.554 108.800 0.117 0.000 2.184 705 G HA2 -0.304 3.658 3.960 0.002 0.000 0.264 705 G HA3 -0.304 3.658 3.960 0.002 0.000 0.264 705 G C 0.368 175.323 174.900 0.092 0.000 0.975 705 G CA 0.384 45.541 45.100 0.095 0.000 0.642 705 G HN 0.647 nan 8.290 nan 0.000 0.536 706 V N 1.434 121.429 119.914 0.134 0.000 2.483 706 V HA 0.605 4.726 4.120 0.002 0.000 0.295 706 V C 0.808 176.924 176.094 0.036 0.000 1.035 706 V CA -0.844 61.469 62.300 0.022 0.000 0.896 706 V CB 1.948 33.725 31.823 -0.076 0.000 0.986 706 V HN 0.288 nan 8.190 nan 0.000 0.447 707 L N 4.537 125.702 121.223 -0.097 0.000 2.305 707 L HA 0.542 4.883 4.340 0.002 0.000 0.281 707 L C -1.151 175.594 176.870 -0.207 0.000 1.085 707 L CA -0.053 54.812 54.840 0.041 0.000 0.813 707 L CB 0.969 43.102 42.059 0.123 0.000 1.157 707 L HN 0.516 nan 8.230 nan 0.000 0.436 708 F N 0.902 120.900 119.950 0.081 0.000 2.551 708 F HA 0.589 5.117 4.527 0.002 0.000 0.316 708 F C -0.000 175.719 175.800 -0.135 0.000 1.089 708 F CA -0.522 57.465 58.000 -0.022 0.000 0.915 708 F CB 2.460 41.432 39.000 -0.046 0.000 1.186 708 F HN 0.258 nan 8.300 nan 0.000 0.456 709 T N 1.745 116.253 114.554 -0.077 0.000 2.982 709 T HA 0.410 4.762 4.350 0.002 0.000 0.321 709 T C -3.091 171.466 174.700 -0.239 0.000 1.229 709 T CA -1.727 60.160 62.100 -0.355 0.000 1.044 709 T CB 2.279 70.732 68.868 -0.693 0.000 1.184 709 T HN 0.053 nan 8.240 nan 0.000 0.477 710 P HA 0.284 nan 4.420 nan 0.000 0.271 710 P C -2.298 174.887 177.300 -0.191 0.000 1.218 710 P CA -1.176 61.825 63.100 -0.165 0.000 0.780 710 P CB -0.042 31.586 31.700 -0.120 0.000 0.901 711 P HA 0.100 nan 4.420 nan 0.000 0.277 711 P C 0.380 177.591 177.300 -0.148 0.000 1.271 711 P CA -0.154 62.766 63.100 -0.301 0.000 0.795 711 P CB 0.487 32.040 31.700 -0.246 0.000 1.101 712 F N -0.374 119.544 119.950 -0.053 0.000 2.269 712 F HA -0.114 4.414 4.527 0.002 0.000 0.301 712 F C 2.362 178.146 175.800 -0.027 0.000 1.082 712 F CA 1.745 59.721 58.000 -0.040 0.000 1.360 712 F CB -2.421 36.559 39.000 -0.034 0.000 1.041 712 F HN 0.277 nan 8.300 nan 0.000 0.512 713 T N -4.081 110.540 114.554 0.111 0.000 3.155 713 T HA -0.059 4.292 4.350 0.002 0.000 0.264 713 T C 1.417 176.152 174.700 0.058 0.000 1.160 713 T CA 0.912 63.053 62.100 0.069 0.000 1.075 713 T CB -0.500 68.384 68.868 0.027 0.000 0.921 713 T HN 0.092 nan 8.240 nan 0.000 0.533 714 S N 1.212 116.944 115.700 0.052 0.000 2.618 714 S HA 0.359 4.830 4.470 0.002 0.000 0.242 714 S C 0.675 175.313 174.600 0.062 0.000 0.972 714 S CA -0.218 58.016 58.200 0.057 0.000 1.004 714 S CB -0.438 62.778 63.200 0.026 0.000 0.778 714 S HN 0.552 nan 8.310 nan 0.000 0.459 715 S N 0.599 116.340 115.700 0.069 0.000 3.561 715 S HA -0.194 4.278 4.470 0.002 0.000 0.318 715 S C 0.251 174.882 174.600 0.053 0.000 1.181 715 S CA 0.524 58.759 58.200 0.058 0.000 0.916 715 S CB -1.592 61.636 63.200 0.047 0.000 0.966 715 S HN 0.830 nan 8.310 nan 0.000 0.550 716 A N 0.552 123.420 122.820 0.079 0.000 2.292 716 A HA 0.743 5.064 4.320 0.002 0.000 0.319 716 A C 0.052 177.684 177.584 0.080 0.000 1.206 716 A CA -0.546 51.537 52.037 0.077 0.000 0.835 716 A CB 0.666 19.714 19.000 0.080 0.000 1.164 716 A HN 0.614 nan 8.150 nan 0.000 0.505 717 L N 3.898 125.132 121.223 0.017 0.000 2.453 717 L HA 0.348 4.689 4.340 0.002 0.000 0.272 717 L C -2.060 174.736 176.870 -0.124 0.000 1.182 717 L CA -1.465 53.337 54.840 -0.064 0.000 0.858 717 L CB 0.913 42.955 42.059 -0.027 0.000 1.120 717 L HN 0.399 nan 8.230 nan 0.000 0.474 718 P HA 0.105 nan 4.420 nan 0.000 0.252 718 P C -0.215 176.969 177.300 -0.193 0.000 1.694 718 P CA -0.064 62.684 63.100 -0.588 0.000 1.163 718 P CB 0.059 31.148 31.700 -1.018 0.000 1.934 719 G N 1.920 110.705 108.800 -0.024 0.000 2.380 719 G HA2 0.007 3.968 3.960 0.002 0.000 0.242 719 G HA3 0.007 3.968 3.960 0.002 0.000 0.242 719 G C 1.011 175.907 174.900 -0.007 0.000 1.298 719 G CA -0.379 44.729 45.100 0.013 0.000 0.878 719 G HN 0.361 nan 8.290 nan 0.000 0.542 720 I N 1.271 121.805 120.570 -0.060 0.000 2.716 720 I HA -0.092 4.079 4.170 0.002 0.000 0.259 720 I C 2.647 178.734 176.117 -0.049 0.000 1.172 720 I CA 0.863 62.076 61.300 -0.145 0.000 1.478 720 I CB -0.001 37.770 38.000 -0.381 0.000 1.104 720 I HN 0.487 nan 8.210 nan 0.000 0.439 721 T N 0.416 115.015 114.554 0.074 0.000 2.857 721 T HA -0.137 4.214 4.350 0.002 0.000 0.266 721 T C 1.990 176.734 174.700 0.074 0.000 1.048 721 T CA 0.901 63.059 62.100 0.097 0.000 1.139 721 T CB -0.225 68.690 68.868 0.078 0.000 0.874 721 T HN 0.310 nan 8.240 nan 0.000 0.455 722 R N 1.391 121.986 120.500 0.158 0.000 2.083 722 R HA -0.165 4.176 4.340 0.002 0.000 0.237 722 R C 2.241 178.687 176.300 0.243 0.000 1.137 722 R CA 1.932 58.226 56.100 0.322 0.000 0.951 722 R CB -0.466 29.983 30.300 0.249 0.000 0.851 722 R HN 0.377 nan 8.270 nan 0.000 0.434 723 D N -0.333 120.130 120.400 0.105 0.000 2.144 723 D HA -0.130 4.511 4.640 0.002 0.000 0.200 723 D C 1.604 177.887 176.300 -0.029 0.000 0.978 723 D CA 1.275 55.304 54.000 0.049 0.000 0.833 723 D CB 0.123 40.918 40.800 -0.009 0.000 0.961 723 D HN 0.430 nan 8.370 nan 0.000 0.470 724 A N 0.921 123.653 122.820 -0.148 0.000 1.898 724 A HA -0.086 4.235 4.320 0.002 0.000 0.216 724 A C 2.429 179.992 177.584 -0.034 0.000 1.181 724 A CA 0.743 52.597 52.037 -0.306 0.000 0.620 724 A CB -0.642 18.117 19.000 -0.402 0.000 0.819 724 A HN 0.299 nan 8.150 nan 0.000 0.442 725 I N -0.184 120.379 120.570 -0.012 0.000 2.226 725 I HA -0.259 3.913 4.170 0.002 0.000 0.245 725 I C 2.244 178.378 176.117 0.028 0.000 1.100 725 I CA 1.254 62.530 61.300 -0.039 0.000 1.374 725 I CB -0.332 37.534 38.000 -0.224 0.000 1.057 725 I HN 0.305 nan 8.210 nan 0.000 0.413 726 I N 0.665 121.299 120.570 0.107 0.000 2.286 726 I HA -0.286 3.885 4.170 0.002 0.000 0.248 726 I C 2.433 178.606 176.117 0.093 0.000 1.115 726 I CA 1.530 62.909 61.300 0.131 0.000 1.392 726 I CB -0.343 37.748 38.000 0.152 0.000 1.065 726 I HN 0.191 nan 8.210 nan 0.000 0.418 727 K N 0.581 121.029 120.400 0.081 0.000 2.103 727 K HA -0.050 4.272 4.320 0.002 0.000 0.204 727 K C 2.117 178.775 176.600 0.097 0.000 1.052 727 K CA 1.001 57.334 56.287 0.077 0.000 0.945 727 K CB -0.035 32.462 32.500 -0.005 0.000 0.722 727 K HN 0.248 nan 8.250 nan 0.000 0.443 728 L N 0.525 121.800 121.223 0.085 0.000 2.056 728 L HA -0.159 4.182 4.340 0.002 0.000 0.207 728 L C 2.541 179.478 176.870 0.112 0.000 1.078 728 L CA 1.019 55.933 54.840 0.123 0.000 0.749 728 L CB -0.487 41.648 42.059 0.125 0.000 0.901 728 L HN 0.201 nan 8.230 nan 0.000 0.433 729 A N 0.152 123.020 122.820 0.079 0.000 1.908 729 A HA -0.238 4.083 4.320 0.002 0.000 0.218 729 A C 2.272 179.899 177.584 0.072 0.000 1.181 729 A CA 1.748 53.824 52.037 0.064 0.000 0.627 729 A CB -0.360 18.675 19.000 0.058 0.000 0.818 729 A HN 0.342 nan 8.150 nan 0.000 0.445 730 K N -0.564 119.888 120.400 0.087 0.000 2.211 730 K HA -0.091 4.230 4.320 0.002 0.000 0.203 730 K C 1.733 178.391 176.600 0.097 0.000 1.050 730 K CA 1.118 57.456 56.287 0.084 0.000 0.945 730 K CB -0.049 32.507 32.500 0.094 0.000 0.732 730 K HN 0.397 nan 8.250 nan 0.000 0.451 731 E N 0.833 121.114 120.200 0.135 0.000 2.152 731 E HA -0.067 4.285 4.350 0.002 0.000 0.192 731 E C 1.789 178.440 176.600 0.084 0.000 0.983 731 E CA 0.763 57.243 56.400 0.133 0.000 0.818 731 E CB 0.095 29.925 29.700 0.217 0.000 0.758 731 E HN 0.320 nan 8.360 nan 0.000 0.467 732 L N -0.314 120.955 121.223 0.077 0.000 2.599 732 L HA 0.104 4.446 4.340 0.002 0.000 0.230 732 L C 1.134 178.028 176.870 0.040 0.000 1.141 732 L CA 0.436 55.307 54.840 0.052 0.000 0.877 732 L CB -0.140 41.948 42.059 0.048 0.000 1.009 732 L HN 0.175 nan 8.230 nan 0.000 0.447 733 G N 1.203 110.028 108.800 0.041 0.000 2.182 733 G HA2 -0.270 3.691 3.960 0.002 0.000 0.248 733 G HA3 -0.270 3.691 3.960 0.002 0.000 0.248 733 G C 0.029 174.945 174.900 0.026 0.000 1.042 733 G CA -0.198 44.920 45.100 0.030 0.000 0.775 733 G HN 0.302 nan 8.290 nan 0.000 0.501 734 I N 0.451 121.039 120.570 0.030 0.000 2.336 734 I HA 0.308 4.479 4.170 0.002 0.000 0.292 734 I C 0.732 176.854 176.117 0.008 0.000 0.991 734 I CA -0.728 60.586 61.300 0.024 0.000 1.227 734 I CB 1.572 39.593 38.000 0.035 0.000 1.366 734 I HN 0.229 nan 8.210 nan 0.000 0.466 735 E N 5.545 125.736 120.200 -0.014 0.000 2.344 735 E HA 0.278 4.630 4.350 0.002 0.000 0.270 735 E C -1.327 175.216 176.600 -0.095 0.000 1.021 735 E CA -0.338 56.032 56.400 -0.051 0.000 0.887 735 E CB 1.068 30.728 29.700 -0.067 0.000 0.997 735 E HN 0.339 nan 8.360 nan 0.000 0.429 736 V N 5.734 125.590 119.914 -0.095 0.000 2.495 736 V HA 0.450 4.572 4.120 0.002 0.000 0.298 736 V C -0.189 175.791 176.094 -0.190 0.000 1.031 736 V CA -0.683 61.547 62.300 -0.117 0.000 0.871 736 V CB 1.712 33.525 31.823 -0.016 0.000 0.988 736 V HN 0.682 nan 8.190 nan 0.000 0.432 737 R N 2.708 123.021 120.500 -0.312 0.000 2.451 737 R HA 0.418 4.759 4.340 0.002 0.000 0.307 737 R C -0.736 175.451 176.300 -0.188 0.000 0.965 737 R CA -0.560 55.364 56.100 -0.294 0.000 0.865 737 R CB 2.372 32.382 30.300 -0.484 0.000 1.174 737 R HN 0.763 nan 8.270 nan 0.000 0.455 738 E N 4.262 124.379 120.200 -0.139 0.000 2.014 738 E HA 0.083 4.434 4.350 0.002 0.000 0.275 738 E C -0.956 175.572 176.600 -0.121 0.000 0.997 738 E CA -0.243 56.069 56.400 -0.147 0.000 0.804 738 E CB 0.750 30.337 29.700 -0.189 0.000 1.090 738 E HN 0.528 nan 8.360 nan 0.000 0.401 739 Q N 1.060 120.811 119.800 -0.082 0.000 2.590 739 Q HA 0.439 4.780 4.340 0.002 0.000 0.295 739 Q C -1.104 174.832 176.000 -0.107 0.000 0.973 739 Q CA -1.069 54.687 55.803 -0.078 0.000 0.768 739 Q CB 1.143 29.873 28.738 -0.013 0.000 1.479 739 Q HN 0.153 nan 8.270 nan 0.000 0.419 740 V N 1.837 121.648 119.914 -0.171 0.000 2.655 740 V HA 0.173 4.294 4.120 0.002 0.000 0.300 740 V C -0.134 175.814 176.094 -0.244 0.000 1.044 740 V CA 0.145 62.283 62.300 -0.270 0.000 1.095 740 V CB 0.203 31.732 31.823 -0.491 0.000 0.952 740 V HN 0.527 nan 8.190 nan 0.000 0.485 741 L N 4.646 125.754 121.223 -0.192 0.000 2.365 741 L HA 0.544 4.885 4.340 0.002 0.000 0.273 741 L C 0.375 177.216 176.870 -0.048 0.000 1.000 741 L CA -0.401 54.359 54.840 -0.134 0.000 0.819 741 L CB 2.239 44.228 42.059 -0.117 0.000 1.284 741 L HN 0.764 nan 8.230 nan 0.000 0.418 742 S N 1.701 117.383 115.700 -0.029 0.000 2.632 742 S HA 0.301 4.773 4.470 0.002 0.000 0.267 742 S C 0.962 175.546 174.600 -0.028 0.000 1.276 742 S CA -0.634 57.607 58.200 0.069 0.000 0.998 742 S CB 1.693 64.922 63.200 0.048 0.000 0.953 742 S HN 0.729 nan 8.310 nan 0.000 0.547 743 R N 0.741 121.224 120.500 -0.028 0.000 2.081 743 R HA -0.128 4.213 4.340 0.002 0.000 0.235 743 R C 1.663 177.795 176.300 -0.280 0.000 1.131 743 R CA 2.003 58.027 56.100 -0.126 0.000 0.960 743 R CB -0.760 29.497 30.300 -0.071 0.000 0.856 743 R HN 0.863 nan 8.270 nan 0.000 0.436 744 E N 0.250 120.355 120.200 -0.159 0.000 2.209 744 E HA -0.157 4.194 4.350 0.002 0.000 0.196 744 E C 1.826 178.294 176.600 -0.220 0.000 0.993 744 E CA 1.567 57.884 56.400 -0.138 0.000 0.819 744 E CB -0.189 29.533 29.700 0.036 0.000 0.745 744 E HN 0.443 nan 8.360 nan 0.000 0.477 745 S N 0.648 116.228 115.700 -0.201 0.000 2.419 745 S HA -0.168 4.304 4.470 0.002 0.000 0.235 745 S C 1.894 176.359 174.600 -0.224 0.000 1.019 745 S CA 0.831 58.914 58.200 -0.195 0.000 0.982 745 S CB -0.429 62.646 63.200 -0.208 0.000 0.789 745 S HN 0.248 nan 8.310 nan 0.000 0.490 746 L N -0.622 120.388 121.223 -0.355 0.000 2.201 746 L HA -0.006 4.336 4.340 0.002 0.000 0.212 746 L C 2.132 178.875 176.870 -0.212 0.000 1.105 746 L CA 1.244 55.887 54.840 -0.328 0.000 0.775 746 L CB -0.499 41.296 42.059 -0.440 0.000 0.913 746 L HN 0.408 nan 8.230 nan 0.000 0.440 747 Y N -1.291 119.000 120.300 -0.015 0.000 2.503 747 Y HA 0.052 4.603 4.550 0.002 0.000 0.278 747 Y C 2.023 177.918 175.900 -0.009 0.000 1.111 747 Y CA -0.108 57.989 58.100 -0.005 0.000 1.270 747 Y CB 0.190 38.647 38.460 -0.005 0.000 1.063 747 Y HN 0.058 nan 8.280 nan 0.000 0.548 748 L N -0.456 120.812 121.223 0.075 0.000 2.585 748 L HA 0.326 4.668 4.340 0.002 0.000 0.226 748 L C 1.108 177.977 176.870 -0.002 0.000 1.113 748 L CA -0.417 54.443 54.840 0.033 0.000 0.876 748 L CB -0.125 41.934 42.059 -0.001 0.000 1.072 748 L HN 0.016 nan 8.230 nan 0.000 0.468 749 A N 0.251 123.060 122.820 -0.018 0.000 2.407 749 A HA 0.097 4.418 4.320 0.002 0.000 0.248 749 A C 0.609 178.215 177.584 0.037 0.000 1.082 749 A CA -0.325 51.703 52.037 -0.015 0.000 0.785 749 A CB 0.318 19.300 19.000 -0.030 0.000 1.020 749 A HN 0.119 nan 8.150 nan 0.000 0.489 750 D N 0.670 121.102 120.400 0.054 0.000 2.149 750 D HA 0.003 4.644 4.640 0.002 0.000 0.201 750 D C 0.289 176.644 176.300 0.091 0.000 0.972 750 D CA 1.466 55.509 54.000 0.072 0.000 0.835 750 D CB 0.288 41.135 40.800 0.078 0.000 0.966 750 D HN 0.784 nan 8.370 nan 0.000 0.476 751 E N -0.897 119.372 120.200 0.116 0.000 2.413 751 E HA 0.540 4.891 4.350 0.002 0.000 0.277 751 E C -1.415 175.289 176.600 0.172 0.000 0.958 751 E CA -0.822 55.670 56.400 0.153 0.000 0.779 751 E CB 3.553 33.368 29.700 0.191 0.000 1.278 751 E HN -0.178 nan 8.360 nan 0.000 0.456 752 V N 2.322 122.359 119.914 0.204 0.000 2.817 752 V HA 0.767 4.888 4.120 0.002 0.000 0.303 752 V C -2.043 174.212 176.094 0.269 0.000 1.151 752 V CA -0.490 61.908 62.300 0.163 0.000 0.929 752 V CB 1.116 32.982 31.823 0.072 0.000 1.030 752 V HN 0.704 nan 8.190 nan 0.000 0.427 753 F N 4.033 124.058 119.950 0.126 0.000 2.662 753 F HA 0.883 5.412 4.527 0.002 0.000 0.312 753 F C -1.058 174.838 175.800 0.161 0.000 1.113 753 F CA -1.273 56.791 58.000 0.107 0.000 0.951 753 F CB 1.880 40.909 39.000 0.050 0.000 1.344 753 F HN 0.497 nan 8.300 nan 0.000 0.462 754 M N 2.201 121.994 119.600 0.320 0.000 2.598 754 M HA 0.660 5.141 4.480 0.002 0.000 0.317 754 M C -0.798 175.680 176.300 0.295 0.000 1.179 754 M CA -0.782 54.656 55.300 0.230 0.000 0.936 754 M CB 2.486 35.186 32.600 0.168 0.000 1.713 754 M HN 0.832 nan 8.290 nan 0.000 0.460 755 S N 0.484 116.334 115.700 0.249 0.000 2.570 755 S HA 1.027 5.498 4.470 0.002 0.000 0.286 755 S C -0.611 174.070 174.600 0.134 0.000 1.099 755 S CA -0.587 57.723 58.200 0.184 0.000 0.913 755 S CB 2.360 65.700 63.200 0.233 0.000 1.085 755 S HN 1.107 nan 8.310 nan 0.000 0.480 756 G N 0.252 109.103 108.800 0.085 0.000 2.368 756 G HA2 0.434 4.395 3.960 0.002 0.000 0.293 756 G HA3 0.434 4.395 3.960 0.002 0.000 0.293 756 G C 0.049 175.020 174.900 0.118 0.000 1.467 756 G CA -0.092 45.070 45.100 0.104 0.000 0.804 756 G HN 0.600 nan 8.290 nan 0.000 0.535 757 T N 0.920 115.586 114.554 0.188 0.000 2.674 757 T HA 0.005 4.357 4.350 0.002 0.000 0.265 757 T C 2.777 177.605 174.700 0.212 0.000 1.039 757 T CA 2.763 65.013 62.100 0.249 0.000 1.150 757 T CB -0.392 68.646 68.868 0.282 0.000 0.864 757 T HN 0.989 nan 8.240 nan 0.000 0.427 758 A N 1.097 124.012 122.820 0.157 0.000 1.929 758 A HA 0.327 4.648 4.320 0.002 0.000 0.216 758 A C 2.448 180.007 177.584 -0.041 0.000 1.176 758 A CA 1.557 53.578 52.037 -0.026 0.000 0.628 758 A CB -0.783 18.027 19.000 -0.317 0.000 0.816 758 A HN 0.495 nan 8.150 nan 0.000 0.444 759 A N -1.459 121.363 122.820 0.003 0.000 2.178 759 A HA 0.292 4.613 4.320 0.002 0.000 0.211 759 A C 0.892 178.526 177.584 0.082 0.000 1.157 759 A CA 1.103 53.191 52.037 0.084 0.000 0.780 759 A CB -0.274 18.800 19.000 0.123 0.000 0.828 759 A HN 0.590 nan 8.150 nan 0.000 0.476 760 E N -1.589 118.645 120.200 0.058 0.000 3.289 760 E HA -0.267 4.084 4.350 0.002 0.000 0.386 760 E C -0.386 176.136 176.600 -0.129 0.000 1.526 760 E CA 1.796 58.173 56.400 -0.038 0.000 1.519 760 E CB -1.013 28.769 29.700 0.136 0.000 1.657 760 E HN 0.473 nan 8.360 nan 0.000 0.479 761 I N 1.421 121.925 120.570 -0.110 0.000 2.495 761 I HA 0.225 4.397 4.170 0.002 0.000 0.277 761 I C -0.764 175.374 176.117 0.034 0.000 1.045 761 I CA -0.272 60.972 61.300 -0.092 0.000 1.135 761 I CB 1.542 39.349 38.000 -0.321 0.000 1.241 761 I HN 0.121 nan 8.210 nan 0.000 0.469 762 T N 6.590 121.216 114.554 0.119 0.000 2.749 762 T HA 0.374 4.725 4.350 0.002 0.000 0.287 762 T C -2.496 172.310 174.700 0.177 0.000 0.970 762 T CA -1.417 60.759 62.100 0.128 0.000 0.980 762 T CB 1.360 70.306 68.868 0.130 0.000 0.924 762 T HN 0.163 nan 8.240 nan 0.000 0.456 763 P HA 0.317 nan 4.420 nan 0.000 0.275 763 P C -0.960 176.432 177.300 0.154 0.000 1.228 763 P CA -0.538 62.658 63.100 0.159 0.000 0.786 763 P CB 0.644 32.394 31.700 0.083 0.000 0.927 764 V N 4.353 124.370 119.914 0.171 0.000 2.313 764 V HA 0.233 4.355 4.120 0.002 0.000 0.278 764 V C 1.611 177.778 176.094 0.121 0.000 1.017 764 V CA -0.327 62.055 62.300 0.137 0.000 0.823 764 V CB 0.856 32.756 31.823 0.129 0.000 1.010 764 V HN 0.579 nan 8.190 nan 0.000 0.443 765 R N 2.926 123.489 120.500 0.106 0.000 2.240 765 R HA 0.157 4.499 4.340 0.002 0.000 0.203 765 R C 0.565 176.925 176.300 0.099 0.000 1.011 765 R CA 0.715 56.871 56.100 0.093 0.000 1.007 765 R CB 0.286 30.631 30.300 0.076 0.000 0.911 765 R HN 0.657 nan 8.270 nan 0.000 0.468 766 S N -0.714 115.056 115.700 0.117 0.000 2.543 766 S HA 0.506 4.978 4.470 0.002 0.000 0.274 766 S C -1.061 173.633 174.600 0.156 0.000 1.149 766 S CA -0.934 57.346 58.200 0.134 0.000 0.866 766 S CB 2.433 65.712 63.200 0.131 0.000 1.111 766 S HN -0.058 nan 8.310 nan 0.000 0.457 767 V N 2.318 122.337 119.914 0.175 0.000 2.525 767 V HA 0.510 4.631 4.120 0.002 0.000 0.299 767 V C -0.693 175.534 176.094 0.221 0.000 1.034 767 V CA -0.556 61.848 62.300 0.174 0.000 0.863 767 V CB 1.187 33.105 31.823 0.160 0.000 0.999 767 V HN 1.100 nan 8.190 nan 0.000 0.423 768 D N 3.878 124.358 120.400 0.133 0.000 2.837 768 D HA -0.196 4.446 4.640 0.002 0.000 0.230 768 D C 1.354 177.760 176.300 0.176 0.000 1.152 768 D CA 2.013 56.087 54.000 0.123 0.000 0.736 768 D CB -1.174 39.703 40.800 0.129 0.000 1.084 768 D HN 1.517 nan 8.370 nan 0.000 0.429 769 G N -0.909 108.039 108.800 0.247 0.000 2.199 769 G HA2 -0.334 3.627 3.960 0.002 0.000 0.254 769 G HA3 -0.334 3.627 3.960 0.002 0.000 0.254 769 G C 0.377 175.322 174.900 0.075 0.000 0.982 769 G CA 0.222 45.411 45.100 0.150 0.000 0.632 769 G HN 0.524 nan 8.290 nan 0.000 0.529 770 I N 1.798 122.409 120.570 0.069 0.000 2.304 770 I HA 0.234 4.406 4.170 0.002 0.000 0.291 770 I C 0.906 177.079 176.117 0.093 0.000 1.018 770 I CA -0.481 60.841 61.300 0.036 0.000 1.260 770 I CB 1.431 39.396 38.000 -0.057 0.000 1.390 770 I HN 0.227 nan 8.210 nan 0.000 0.475 771 Q N 5.081 124.922 119.800 0.069 0.000 2.330 771 Q HA 0.161 4.503 4.340 0.002 0.000 0.279 771 Q C -1.003 175.050 176.000 0.087 0.000 1.024 771 Q CA -0.186 55.662 55.803 0.075 0.000 0.900 771 Q CB 1.105 29.875 28.738 0.053 0.000 1.221 771 Q HN 0.470 nan 8.270 nan 0.000 0.396 772 V N 5.365 125.334 119.914 0.092 0.000 2.364 772 V HA 0.352 4.473 4.120 0.002 0.000 0.272 772 V C 1.110 177.249 176.094 0.076 0.000 1.036 772 V CA 0.555 62.910 62.300 0.092 0.000 0.880 772 V CB -0.016 31.866 31.823 0.099 0.000 0.991 772 V HN 1.152 nan 8.190 nan 0.000 0.460 773 G N 5.435 114.276 108.800 0.068 0.000 2.634 773 G HA2 -0.375 3.586 3.960 0.002 0.000 0.318 773 G HA3 -0.375 3.586 3.960 0.002 0.000 0.318 773 G C 0.759 175.689 174.900 0.050 0.000 1.207 773 G CA 0.919 46.053 45.100 0.058 0.000 0.987 773 G HN 0.689 nan 8.290 nan 0.000 0.547 774 E N 1.861 122.089 120.200 0.048 0.000 2.489 774 E HA 0.390 4.742 4.350 0.002 0.000 0.193 774 E C 1.857 178.481 176.600 0.040 0.000 1.057 774 E CA 1.672 58.095 56.400 0.039 0.000 0.866 774 E CB -0.440 29.281 29.700 0.035 0.000 0.916 774 E HN 1.947 nan 8.360 nan 0.000 0.500 775 G N 0.712 109.541 108.800 0.049 0.000 2.148 775 G HA2 -0.339 3.622 3.960 0.002 0.000 0.254 775 G HA3 -0.339 3.622 3.960 0.002 0.000 0.254 775 G C 0.281 175.209 174.900 0.046 0.000 0.981 775 G CA 0.639 45.769 45.100 0.050 0.000 0.670 775 G HN 0.242 nan 8.290 nan 0.000 0.528 776 R N -1.645 118.882 120.500 0.045 0.000 2.922 776 R HA 0.627 4.968 4.340 0.002 0.000 0.256 776 R C 0.262 176.589 176.300 0.044 0.000 1.138 776 R CA -0.283 55.840 56.100 0.039 0.000 0.995 776 R CB 0.784 31.102 30.300 0.029 0.000 1.226 776 R HN 0.438 nan 8.270 nan 0.000 0.481 777 C N 1.459 120.780 119.300 0.035 0.000 2.633 777 C HA 0.365 4.826 4.460 0.002 0.000 0.415 777 C C 1.088 176.095 174.990 0.028 0.000 1.393 777 C CA 0.010 59.046 59.018 0.030 0.000 1.700 777 C CB -1.021 26.726 27.740 0.011 0.000 2.541 777 C HN 0.777 nan 8.230 nan 0.000 0.603 778 G N 6.900 115.723 108.800 0.038 0.000 2.572 778 G HA2 0.416 4.377 3.960 0.002 0.000 0.261 778 G HA3 0.416 4.377 3.960 0.002 0.000 0.261 778 G C -1.161 173.751 174.900 0.019 0.000 1.197 778 G CA -0.481 44.644 45.100 0.041 0.000 0.870 778 G HN 0.638 nan 8.290 nan 0.000 0.548 779 P HA -0.119 nan 4.420 nan 0.000 0.215 779 P C 1.929 179.232 177.300 0.006 0.000 1.157 779 P CA 0.879 63.989 63.100 0.016 0.000 0.868 779 P CB 0.114 31.830 31.700 0.026 0.000 0.788 780 V N 0.289 120.216 119.914 0.021 0.000 2.427 780 V HA -0.163 3.959 4.120 0.002 0.000 0.248 780 V C 2.700 178.757 176.094 -0.062 0.000 1.051 780 V CA 2.439 64.747 62.300 0.014 0.000 1.048 780 V CB -1.898 29.967 31.823 0.070 0.000 0.666 780 V HN 0.175 nan 8.190 nan 0.000 0.456 781 T N -0.622 113.871 114.554 -0.102 0.000 2.746 781 T HA -0.184 4.167 4.350 0.002 0.000 0.267 781 T C 2.070 176.621 174.700 -0.249 0.000 1.039 781 T CA 1.182 63.078 62.100 -0.340 0.000 1.142 781 T CB -0.188 68.513 68.868 -0.279 0.000 0.866 781 T HN 0.250 nan 8.240 nan 0.000 0.444 782 K N 1.162 121.495 120.400 -0.111 0.000 2.002 782 K HA -0.002 4.320 4.320 0.002 0.000 0.209 782 K C 2.535 179.110 176.600 -0.041 0.000 1.048 782 K CA 1.245 57.498 56.287 -0.057 0.000 0.930 782 K CB -0.300 32.187 32.500 -0.021 0.000 0.714 782 K HN 0.302 nan 8.250 nan 0.000 0.438 783 R N 0.336 120.814 120.500 -0.037 0.000 2.103 783 R HA -0.101 4.240 4.340 0.002 0.000 0.242 783 R C 2.470 178.756 176.300 -0.023 0.000 1.142 783 R CA 1.546 57.636 56.100 -0.016 0.000 0.960 783 R CB -0.414 29.882 30.300 -0.006 0.000 0.858 783 R HN 0.214 nan 8.270 nan 0.000 0.439 784 I N 0.706 121.226 120.570 -0.083 0.000 2.252 784 I HA -0.289 3.882 4.170 0.002 0.000 0.245 784 I C 2.473 178.546 176.117 -0.073 0.000 1.102 784 I CA 1.367 62.601 61.300 -0.110 0.000 1.385 784 I CB -0.294 37.555 38.000 -0.251 0.000 1.064 784 I HN 0.265 nan 8.210 nan 0.000 0.414 785 Q N 0.316 120.070 119.800 -0.078 0.000 2.050 785 Q HA -0.267 4.075 4.340 0.002 0.000 0.202 785 Q C 2.280 178.429 176.000 0.248 0.000 0.980 785 Q CA 1.551 57.407 55.803 0.088 0.000 0.840 785 Q CB -0.163 28.651 28.738 0.127 0.000 0.898 785 Q HN 0.569 nan 8.270 nan 0.000 0.424 786 Q N -0.016 119.871 119.800 0.146 0.000 2.096 786 Q HA -0.181 4.160 4.340 0.002 0.000 0.204 786 Q C 2.085 178.151 176.000 0.109 0.000 0.982 786 Q CA 1.457 57.342 55.803 0.136 0.000 0.850 786 Q CB -0.219 28.559 28.738 0.065 0.000 0.901 786 Q HN 0.377 nan 8.270 nan 0.000 0.422 787 A N 0.170 123.035 122.820 0.075 0.000 1.930 787 A HA -0.171 4.150 4.320 0.002 0.000 0.217 787 A C 1.815 179.418 177.584 0.031 0.000 1.175 787 A CA 0.968 53.038 52.037 0.054 0.000 0.627 787 A CB -0.623 18.415 19.000 0.064 0.000 0.815 787 A HN 0.441 nan 8.150 nan 0.000 0.443 788 F N -0.469 119.401 119.950 -0.133 0.000 2.060 788 F HA -0.060 4.469 4.527 0.002 0.000 0.295 788 F C 1.753 177.315 175.800 -0.398 0.000 1.120 788 F CA 1.564 59.381 58.000 -0.305 0.000 1.205 788 F CB -0.346 38.372 39.000 -0.470 0.000 0.986 788 F HN 0.187 nan 8.300 nan 0.000 0.470 789 F N 0.714 120.659 119.950 -0.009 0.000 2.502 789 F HA 0.084 4.612 4.527 0.003 0.000 0.298 789 F C 2.554 178.276 175.800 -0.131 0.000 1.111 789 F CA 0.969 58.959 58.000 -0.016 0.000 1.445 789 F CB -1.301 37.787 39.000 0.147 0.000 1.081 789 F HN 0.082 nan 8.300 nan 0.000 0.558 790 G N -0.088 108.695 108.800 -0.029 0.000 2.471 790 G HA2 -0.157 3.804 3.960 0.002 0.000 0.219 790 G HA3 -0.157 3.804 3.960 0.002 0.000 0.219 790 G C 1.724 176.482 174.900 -0.235 0.000 1.125 790 G CA 0.345 45.396 45.100 -0.081 0.000 0.775 790 G HN 0.345 nan 8.290 nan 0.000 0.548 791 L N -0.705 120.230 121.223 -0.481 0.000 2.191 791 L HA 0.039 4.380 4.340 0.002 0.000 0.212 791 L C 2.058 178.590 176.870 -0.563 0.000 1.103 791 L CA 0.753 55.238 54.840 -0.592 0.000 0.769 791 L CB -0.266 41.256 42.059 -0.895 0.000 0.908 791 L HN 0.236 nan 8.230 nan 0.000 0.438 792 F N -1.998 117.908 119.950 -0.074 0.000 2.765 792 F HA 0.040 4.569 4.527 0.002 0.000 0.302 792 F C 1.970 177.832 175.800 0.104 0.000 1.111 792 F CA 0.177 58.213 58.000 0.060 0.000 1.359 792 F CB -0.138 38.840 39.000 -0.037 0.000 1.097 792 F HN -0.114 nan 8.300 nan 0.000 0.577 793 T N -1.555 112.985 114.554 -0.023 0.000 2.969 793 T HA 0.304 4.655 4.350 0.002 0.000 0.250 793 T C 1.814 176.202 174.700 -0.520 0.000 1.021 793 T CA 0.781 62.807 62.100 -0.123 0.000 1.003 793 T CB 0.568 69.411 68.868 -0.041 0.000 1.040 793 T HN 0.365 nan 8.240 nan 0.000 0.492 794 G N 1.743 110.115 108.800 -0.714 0.000 2.195 794 G HA2 -0.232 3.730 3.960 0.002 0.000 0.224 794 G HA3 -0.232 3.730 3.960 0.002 0.000 0.224 794 G C 0.760 175.488 174.900 -0.286 0.000 0.990 794 G CA 0.395 45.061 45.100 -0.723 0.000 0.639 794 G HN 0.503 nan 8.290 nan 0.000 0.514 795 E N 0.154 120.232 120.200 -0.203 0.000 2.106 795 E HA 0.013 4.365 4.350 0.002 0.000 0.192 795 E C 0.593 177.138 176.600 -0.093 0.000 0.984 795 E CA 1.271 57.604 56.400 -0.112 0.000 0.806 795 E CB -0.014 29.643 29.700 -0.071 0.000 0.750 795 E HN 0.478 nan 8.360 nan 0.000 0.458 796 T N 1.267 115.757 114.554 -0.107 0.000 2.749 796 T HA 0.174 4.525 4.350 0.002 0.000 0.287 796 T C -0.355 174.298 174.700 -0.078 0.000 0.970 796 T CA -0.458 61.602 62.100 -0.067 0.000 0.980 796 T CB 1.601 70.442 68.868 -0.045 0.000 0.924 796 T HN 0.029 nan 8.240 nan 0.000 0.456 797 E N 2.352 122.499 120.200 -0.088 0.000 2.344 797 E HA 0.018 4.369 4.350 0.002 0.000 0.270 797 E C -0.343 176.151 176.600 -0.177 0.000 1.021 797 E CA -0.470 55.851 56.400 -0.132 0.000 0.887 797 E CB 0.493 30.089 29.700 -0.173 0.000 0.997 797 E HN 0.465 nan 8.360 nan 0.000 0.429 798 D N 4.518 124.840 120.400 -0.130 0.000 2.508 798 D HA 0.016 4.658 4.640 0.002 0.000 0.224 798 D C 0.171 176.238 176.300 -0.388 0.000 1.171 798 D CA 0.199 54.124 54.000 -0.124 0.000 1.006 798 D CB 0.290 41.100 40.800 0.017 0.000 1.073 798 D HN 0.370 nan 8.370 nan 0.000 0.513 799 K N 1.833 121.665 120.400 -0.947 0.000 2.432 799 K HA -0.006 4.315 4.320 0.002 0.000 0.196 799 K C 0.900 176.874 176.600 -1.044 0.000 1.038 799 K CA 0.562 56.172 56.287 -1.127 0.000 0.986 799 K CB 0.394 31.990 32.500 -1.507 0.000 0.782 799 K HN 0.575 nan 8.250 nan 0.000 0.485 800 W N 0.261 121.226 121.300 -0.559 0.000 3.103 800 W HA 0.244 4.906 4.660 0.002 0.000 0.325 800 W C 0.558 176.872 176.519 -0.342 0.000 1.170 800 W CA 0.049 57.069 57.345 -0.543 0.000 1.712 800 W CB 0.290 29.180 29.460 -0.950 0.000 1.068 800 W HN 0.172 nan 8.180 nan 0.000 0.592 801 G N 0.985 109.747 108.800 -0.063 0.000 2.248 801 G HA2 -0.278 3.684 3.960 0.002 0.000 0.263 801 G HA3 -0.278 3.684 3.960 0.002 0.000 0.263 801 G C 0.242 175.281 174.900 0.232 0.000 1.082 801 G CA 0.058 45.197 45.100 0.066 0.000 0.863 801 G HN 0.222 nan 8.290 nan 0.000 0.495 802 W N -0.474 120.910 121.300 0.140 0.000 2.770 802 W HA 0.359 5.021 4.660 0.002 0.000 0.256 802 W C 1.385 177.936 176.519 0.053 0.000 1.291 802 W CA -0.050 57.300 57.345 0.009 0.000 1.396 802 W CB -0.088 29.348 29.460 -0.039 0.000 1.114 802 W HN 0.293 nan 8.180 nan 0.000 0.637 803 L N 1.708 123.138 121.223 0.344 0.000 2.255 803 L HA 0.210 4.551 4.340 0.002 0.000 0.289 803 L C -0.507 176.491 176.870 0.214 0.000 1.046 803 L CA -0.216 54.806 54.840 0.303 0.000 0.816 803 L CB 0.654 42.873 42.059 0.267 0.000 1.197 803 L HN -0.313 nan 8.230 nan 0.000 0.427 804 D N 3.227 123.758 120.400 0.218 0.000 2.392 804 D HA 0.153 4.795 4.640 0.002 0.000 0.228 804 D C -0.342 176.052 176.300 0.157 0.000 1.074 804 D CA -0.342 53.769 54.000 0.184 0.000 0.838 804 D CB 0.985 41.934 40.800 0.249 0.000 1.067 804 D HN 0.374 nan 8.370 nan 0.000 0.511 805 Q N 2.701 122.569 119.800 0.114 0.000 2.311 805 Q HA 0.075 4.417 4.340 0.002 0.000 0.272 805 Q C 0.858 176.907 176.000 0.083 0.000 1.012 805 Q CA -0.289 55.566 55.803 0.085 0.000 0.891 805 Q CB 2.027 30.797 28.738 0.054 0.000 1.201 805 Q HN 0.452 nan 8.270 nan 0.000 0.391 806 V N 2.947 122.904 119.914 0.071 0.000 2.488 806 V HA -0.158 3.963 4.120 0.002 0.000 0.246 806 V C 0.257 176.380 176.094 0.049 0.000 1.046 806 V CA 1.347 63.683 62.300 0.060 0.000 1.053 806 V CB -0.871 30.978 31.823 0.044 0.000 0.679 806 V HN 1.010 nan 8.190 nan 0.000 0.458 807 N N 0.000 118.725 118.700 0.042 0.000 1.763 807 N HA 0.000 4.741 4.740 0.002 0.000 0.220 807 N CA 0.000 53.070 53.050 0.034 0.000 0.885 807 N CB 0.000 38.506 38.487 0.032 0.000 1.341 807 N HN 0.000 nan 8.380 nan 0.000 0.667