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 3hxo_1_A DATA FIRST_RESID 507 DATA SEQUENCE FYcSRLLDLV FLLDGSSRLS EAEFEVLKAF VVDMMERLRI SQKWVRVAVV DATA SEQUENCE EYHDGSHAYI GLKDRKRPSE LRRIASQVKY AGSQVASTSE VLKYTLFQIF DATA SEQUENCE SKIDRPEASR IALLLMASQE PQRMSRNFVR YVQGLKKKKV IVIPVGIGPH DATA SEQUENCE ANLKQIRLIE KQAPENKAFV LSSVDELEQQ RDEIVSYLcD LAPEAPPPT 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 507 F HA 0.000 nan 4.527 nan 0.000 0.279 507 F C 0.000 175.877 175.800 0.128 0.000 0.967 507 F CA 0.000 58.045 58.000 0.075 0.000 1.383 507 F CB 0.000 39.038 39.000 0.063 0.000 1.145 508 Y N 2.221 121.988 120.300 -0.890 0.000 2.354 508 Y HA 0.552 5.096 4.550 -0.010 0.000 0.330 508 Y C -1.069 174.136 175.900 -1.160 0.000 1.011 508 Y CA -1.585 56.033 58.100 -0.805 0.000 1.099 508 Y CB 1.809 40.056 38.460 -0.354 0.000 1.179 508 Y HN 0.911 nan 8.280 nan 0.000 0.442 509 c N 4.862 122.757 118.600 -1.175 0.000 2.349 509 c HA 0.533 5.097 4.570 -0.010 0.000 0.348 509 c C 0.316 174.141 174.090 -0.443 0.000 1.223 509 c CA -0.031 55.877 56.329 -0.701 0.000 1.746 509 c CB -1.181 41.067 42.510 -0.438 0.000 2.360 509 c HN 0.775 nan 8.230 nan 0.000 0.533 510 S N 7.035 122.601 115.700 -0.224 0.000 2.252 510 S HA 0.550 5.014 4.470 -0.010 0.000 0.180 510 S C -0.203 174.391 174.600 -0.011 0.000 1.534 510 S CA -0.508 57.545 58.200 -0.245 0.000 1.141 510 S CB -0.506 62.470 63.200 -0.374 0.000 1.122 510 S HN 0.903 nan 8.310 nan 0.000 0.475 511 R N 1.248 121.872 120.500 0.207 0.000 2.817 511 R HA 0.451 4.785 4.340 -0.010 0.000 0.268 511 R C -1.490 175.036 176.300 0.378 0.000 1.027 511 R CA -1.099 55.217 56.100 0.360 0.000 0.928 511 R CB 0.811 31.216 30.300 0.174 0.000 1.228 511 R HN 0.266 nan 8.270 nan 0.000 0.469 512 L N 2.471 123.828 121.223 0.223 0.000 2.433 512 L HA 0.282 4.616 4.340 -0.010 0.000 0.284 512 L C -0.683 176.222 176.870 0.058 0.000 1.120 512 L CA 0.304 55.189 54.840 0.075 0.000 0.879 512 L CB -0.009 42.025 42.059 -0.042 0.000 1.232 512 L HN 0.290 nan 8.230 nan 0.000 0.454 513 L N 2.557 123.822 121.223 0.069 0.000 2.445 513 L HA 0.614 4.948 4.340 -0.010 0.000 0.262 513 L C -1.341 175.562 176.870 0.055 0.000 0.974 513 L CA -0.264 54.603 54.840 0.045 0.000 0.822 513 L CB 2.336 44.415 42.059 0.032 0.000 1.339 513 L HN 0.251 nan 8.230 nan 0.000 0.409 514 D N 4.513 124.952 120.400 0.066 0.000 2.454 514 D HA 0.379 5.013 4.640 -0.010 0.000 0.225 514 D C -0.978 175.388 176.300 0.110 0.000 1.081 514 D CA 0.058 54.128 54.000 0.117 0.000 0.864 514 D CB 1.647 42.582 40.800 0.225 0.000 1.040 514 D HN 0.385 nan 8.370 nan 0.000 0.517 515 L N 3.095 124.345 121.223 0.045 0.000 2.295 515 L HA 0.420 4.754 4.340 -0.010 0.000 0.285 515 L C -1.064 175.766 176.870 -0.066 0.000 1.035 515 L CA -0.617 54.185 54.840 -0.062 0.000 0.806 515 L CB 1.708 43.661 42.059 -0.176 0.000 1.214 515 L HN 0.033 nan 8.230 nan 0.000 0.426 516 V N 6.112 125.974 119.914 -0.087 0.000 2.350 516 V HA 0.375 4.489 4.120 -0.010 0.000 0.285 516 V C -0.395 175.644 176.094 -0.091 0.000 1.014 516 V CA -0.433 61.864 62.300 -0.005 0.000 0.831 516 V CB 0.911 32.800 31.823 0.110 0.000 1.000 516 V HN 0.504 nan 8.190 nan 0.000 0.433 517 F N 5.409 125.406 119.950 0.079 0.000 2.420 517 F HA 0.523 5.043 4.527 -0.011 0.000 0.352 517 F C 0.273 176.148 175.800 0.125 0.000 1.108 517 F CA -0.336 57.717 58.000 0.089 0.000 1.162 517 F CB 0.905 39.932 39.000 0.046 0.000 1.118 517 F HN 0.233 nan 8.300 nan 0.000 0.510 518 L N 5.833 127.247 121.223 0.318 0.000 2.353 518 L HA 0.389 4.723 4.340 -0.010 0.000 0.270 518 L C -1.191 175.959 176.870 0.467 0.000 1.003 518 L CA -0.748 54.302 54.840 0.350 0.000 0.862 518 L CB 0.997 43.188 42.059 0.220 0.000 1.221 518 L HN 0.379 nan 8.230 nan 0.000 0.430 519 L N 3.047 124.507 121.223 0.394 0.000 2.275 519 L HA 0.280 4.614 4.340 -0.010 0.000 0.288 519 L C 0.540 177.382 176.870 -0.046 0.000 1.046 519 L CA 0.069 55.049 54.840 0.234 0.000 0.805 519 L CB 0.901 43.059 42.059 0.164 0.000 1.193 519 L HN 0.455 nan 8.230 nan 0.000 0.426 520 D N 2.574 122.894 120.400 -0.134 0.000 2.434 520 D HA 0.014 4.648 4.640 -0.010 0.000 0.252 520 D C 0.839 177.035 176.300 -0.174 0.000 1.185 520 D CA 0.255 53.971 54.000 -0.474 0.000 0.886 520 D CB 1.441 42.181 40.800 -0.100 0.000 1.148 520 D HN 0.756 nan 8.370 nan 0.000 0.483 521 G N 2.734 111.324 108.800 -0.349 0.000 3.189 521 G HA2 -0.003 3.951 3.960 -0.010 0.000 0.225 521 G HA3 -0.003 3.951 3.960 -0.010 0.000 0.225 521 G C 0.816 175.542 174.900 -0.290 0.000 1.159 521 G CA 0.111 45.053 45.100 -0.262 0.000 0.763 521 G HN 0.545 nan 8.290 nan 0.000 0.549 522 S N 0.087 115.680 115.700 -0.178 0.000 2.606 522 S HA 0.199 4.663 4.470 -0.010 0.000 0.257 522 S C 1.712 176.241 174.600 -0.120 0.000 1.327 522 S CA 0.562 58.687 58.200 -0.126 0.000 0.984 522 S CB 1.268 64.436 63.200 -0.053 0.000 0.941 522 S HN 0.437 nan 8.310 nan 0.000 0.576 523 S N 0.043 115.697 115.700 -0.077 0.000 2.603 523 S HA 0.097 4.561 4.470 -0.010 0.000 0.220 523 S C 1.606 176.226 174.600 0.032 0.000 0.967 523 S CA -0.480 57.719 58.200 -0.000 0.000 0.920 523 S CB -0.288 62.903 63.200 -0.015 0.000 0.773 523 S HN 0.605 nan 8.310 nan 0.000 0.529 524 R N 1.188 121.687 120.500 -0.002 0.000 2.105 524 R HA 0.145 4.479 4.340 -0.010 0.000 0.239 524 R C 0.554 176.900 176.300 0.075 0.000 1.135 524 R CA 0.607 56.702 56.100 -0.008 0.000 0.967 524 R CB -0.998 29.299 30.300 -0.005 0.000 0.861 524 R HN 0.481 nan 8.270 nan 0.000 0.442 525 L N 1.893 123.197 121.223 0.135 0.000 2.276 525 L HA 0.145 4.479 4.340 -0.010 0.000 0.286 525 L C 0.859 177.866 176.870 0.228 0.000 1.061 525 L CA -0.497 54.463 54.840 0.199 0.000 0.807 525 L CB 1.460 43.701 42.059 0.303 0.000 1.177 525 L HN 0.089 nan 8.230 nan 0.000 0.429 526 S N 1.076 116.840 115.700 0.107 0.000 2.617 526 S HA 0.018 4.481 4.470 -0.010 0.000 0.255 526 S C 0.974 175.422 174.600 -0.252 0.000 1.318 526 S CA -0.340 57.845 58.200 -0.025 0.000 0.978 526 S CB 1.002 64.181 63.200 -0.035 0.000 0.961 526 S HN 0.698 nan 8.310 nan 0.000 0.582 527 E N 0.842 120.731 120.200 -0.518 0.000 2.058 527 E HA -0.126 4.217 4.350 -0.010 0.000 0.194 527 E C 2.058 178.507 176.600 -0.250 0.000 0.997 527 E CA 1.767 57.742 56.400 -0.707 0.000 0.801 527 E CB -0.866 28.550 29.700 -0.475 0.000 0.746 527 E HN 0.736 nan 8.360 nan 0.000 0.450 528 A N 0.628 123.369 122.820 -0.131 0.000 1.841 528 A HA -0.179 4.134 4.320 -0.010 0.000 0.214 528 A C 2.061 179.649 177.584 0.007 0.000 1.195 528 A CA 1.641 53.651 52.037 -0.045 0.000 0.611 528 A CB -0.737 18.241 19.000 -0.038 0.000 0.835 528 A HN 0.342 nan 8.150 nan 0.000 0.443 529 E N -1.415 118.800 120.200 0.024 0.000 2.187 529 E HA -0.237 4.106 4.350 -0.010 0.000 0.199 529 E C 1.659 178.324 176.600 0.108 0.000 1.004 529 E CA 1.445 57.881 56.400 0.059 0.000 0.813 529 E CB -0.286 29.458 29.700 0.074 0.000 0.736 529 E HN 0.688 nan 8.360 nan 0.000 0.468 530 F N 1.759 121.717 119.950 0.013 0.000 2.206 530 F HA -0.104 4.416 4.527 -0.011 0.000 0.298 530 F C 2.120 177.942 175.800 0.036 0.000 1.090 530 F CA 1.036 59.080 58.000 0.073 0.000 1.323 530 F CB 0.236 39.368 39.000 0.221 0.000 1.028 530 F HN -0.140 nan 8.300 nan 0.000 0.492 531 E N 0.118 120.359 120.200 0.067 0.000 2.110 531 E HA -0.152 4.191 4.350 -0.010 0.000 0.193 531 E C 2.520 179.072 176.600 -0.081 0.000 0.988 531 E CA 1.320 57.705 56.400 -0.025 0.000 0.804 531 E CB -0.722 28.985 29.700 0.011 0.000 0.745 531 E HN 0.327 nan 8.360 nan 0.000 0.458 532 V N 1.622 121.506 119.914 -0.051 0.000 2.295 532 V HA -0.244 3.870 4.120 -0.010 0.000 0.246 532 V C 2.495 178.562 176.094 -0.046 0.000 1.049 532 V CA 1.472 63.751 62.300 -0.035 0.000 1.024 532 V CB -0.590 31.223 31.823 -0.016 0.000 0.648 532 V HN 0.179 nan 8.190 nan 0.000 0.447 533 L N 0.465 121.624 121.223 -0.108 0.000 2.043 533 L HA -0.207 4.127 4.340 -0.010 0.000 0.212 533 L C 2.403 179.198 176.870 -0.126 0.000 1.075 533 L CA 1.987 56.759 54.840 -0.114 0.000 0.752 533 L CB -0.767 41.154 42.059 -0.231 0.000 0.891 533 L HN 0.271 nan 8.230 nan 0.000 0.432 534 K N -0.595 119.626 120.400 -0.299 0.000 2.057 534 K HA -0.067 4.247 4.320 -0.010 0.000 0.206 534 K C 2.079 178.572 176.600 -0.179 0.000 1.050 534 K CA 1.252 57.367 56.287 -0.287 0.000 0.935 534 K CB -0.432 31.883 32.500 -0.309 0.000 0.715 534 K HN 0.466 nan 8.250 nan 0.000 0.439 535 A N 1.525 124.280 122.820 -0.107 0.000 1.933 535 A HA -0.178 4.135 4.320 -0.010 0.000 0.218 535 A C 2.006 179.561 177.584 -0.048 0.000 1.175 535 A CA 1.168 53.162 52.037 -0.071 0.000 0.628 535 A CB -0.696 18.285 19.000 -0.032 0.000 0.814 535 A HN 0.383 nan 8.150 nan 0.000 0.444 536 F N 0.986 120.860 119.950 -0.126 0.000 2.095 536 F HA -0.172 4.351 4.527 -0.007 0.000 0.298 536 F C 2.099 177.820 175.800 -0.131 0.000 1.104 536 F CA 2.080 60.023 58.000 -0.096 0.000 1.232 536 F CB -0.480 38.479 39.000 -0.068 0.000 0.987 536 F HN 0.016 nan 8.300 nan 0.000 0.475 537 V N -0.132 119.551 119.914 -0.386 0.000 2.407 537 V HA -0.275 3.838 4.120 -0.010 0.000 0.248 537 V C 2.409 178.102 176.094 -0.669 0.000 1.055 537 V CA 1.576 63.441 62.300 -0.726 0.000 1.049 537 V CB -0.755 30.672 31.823 -0.661 0.000 0.662 537 V HN 0.333 nan 8.190 nan 0.000 0.455 538 V N 0.096 119.764 119.914 -0.409 0.000 2.358 538 V HA -0.205 3.908 4.120 -0.010 0.000 0.246 538 V C 2.278 178.223 176.094 -0.248 0.000 1.047 538 V CA 2.008 64.131 62.300 -0.296 0.000 1.035 538 V CB -0.652 31.055 31.823 -0.193 0.000 0.658 538 V HN 0.547 nan 8.190 nan 0.000 0.452 539 D N -0.205 120.054 120.400 -0.235 0.000 2.097 539 D HA -0.164 4.470 4.640 -0.010 0.000 0.195 539 D C 2.262 178.434 176.300 -0.214 0.000 0.989 539 D CA 1.243 55.139 54.000 -0.174 0.000 0.827 539 D CB -0.272 40.458 40.800 -0.117 0.000 0.966 539 D HN 0.245 nan 8.370 nan 0.000 0.456 540 M N 0.048 119.433 119.600 -0.357 0.000 2.082 540 M HA -0.144 4.330 4.480 -0.010 0.000 0.258 540 M C 2.372 178.571 176.300 -0.169 0.000 1.069 540 M CA 1.276 56.410 55.300 -0.276 0.000 1.102 540 M CB -0.798 31.618 32.600 -0.306 0.000 1.336 540 M HN 0.102 nan 8.290 nan 0.000 0.404 541 M N -0.676 118.797 119.600 -0.210 0.000 2.296 541 M HA -0.173 4.301 4.480 -0.010 0.000 0.265 541 M C 1.721 177.948 176.300 -0.122 0.000 1.064 541 M CA 1.381 56.593 55.300 -0.147 0.000 1.109 541 M CB -0.496 31.991 32.600 -0.188 0.000 1.396 541 M HN 0.285 nan 8.290 nan 0.000 0.430 542 E N 0.253 120.387 120.200 -0.110 0.000 2.274 542 E HA -0.108 4.236 4.350 -0.010 0.000 0.194 542 E C 1.317 177.907 176.600 -0.017 0.000 0.996 542 E CA 0.667 57.043 56.400 -0.039 0.000 0.840 542 E CB 0.045 29.726 29.700 -0.032 0.000 0.772 542 E HN 0.475 nan 8.360 nan 0.000 0.491 543 R N 0.306 120.724 120.500 -0.137 0.000 2.426 543 R HA 0.253 4.587 4.340 -0.010 0.000 0.263 543 R C -0.248 175.665 176.300 -0.644 0.000 0.961 543 R CA -0.026 55.921 56.100 -0.256 0.000 1.086 543 R CB 0.326 30.531 30.300 -0.159 0.000 1.186 543 R HN -0.007 nan 8.270 nan 0.000 0.537 544 L N 0.247 121.105 121.223 -0.608 0.000 2.362 544 L HA 0.462 4.796 4.340 -0.010 0.000 0.271 544 L C 0.091 176.572 176.870 -0.649 0.000 1.002 544 L CA -1.027 53.445 54.840 -0.613 0.000 0.818 544 L CB 2.230 44.143 42.059 -0.244 0.000 1.298 544 L HN -0.032 nan 8.230 nan 0.000 0.420 545 R N 3.571 123.715 120.500 -0.593 0.000 2.893 545 R HA 0.332 4.666 4.340 -0.010 0.000 0.243 545 R C -0.527 175.765 176.300 -0.014 0.000 1.481 545 R CA -0.342 55.646 56.100 -0.186 0.000 1.250 545 R CB -0.230 29.975 30.300 -0.159 0.000 1.213 545 R HN 0.544 nan 8.270 nan 0.000 0.609 546 I N 2.728 123.307 120.570 0.015 0.000 2.494 546 I HA -0.004 4.160 4.170 -0.010 0.000 0.289 546 I C 0.276 176.459 176.117 0.109 0.000 1.106 546 I CA 0.616 61.950 61.300 0.057 0.000 1.369 546 I CB 0.656 38.677 38.000 0.035 0.000 1.410 546 I HN 0.484 nan 8.210 nan 0.000 0.523 547 S N 4.512 120.304 115.700 0.153 0.000 2.552 547 S HA 0.192 4.655 4.470 -0.010 0.000 0.272 547 S C 0.336 175.015 174.600 0.131 0.000 1.150 547 S CA -0.680 57.627 58.200 0.178 0.000 0.849 547 S CB 1.856 65.255 63.200 0.333 0.000 1.113 547 S HN 0.556 nan 8.310 nan 0.000 0.458 548 Q N 1.743 121.590 119.800 0.078 0.000 2.291 548 Q HA 0.017 4.351 4.340 -0.010 0.000 0.206 548 Q C 0.946 176.933 176.000 -0.021 0.000 0.976 548 Q CA 1.304 57.125 55.803 0.029 0.000 0.875 548 Q CB -0.071 28.675 28.738 0.015 0.000 0.927 548 Q HN 0.601 nan 8.270 nan 0.000 0.450 549 K N -1.901 118.465 120.400 -0.057 0.000 2.367 549 K HA 0.026 4.340 4.320 -0.010 0.000 0.194 549 K C 0.633 176.925 176.600 -0.513 0.000 1.027 549 K CA 0.047 56.161 56.287 -0.288 0.000 1.075 549 K CB 0.491 32.772 32.500 -0.366 0.000 0.845 549 K HN 0.098 nan 8.250 nan 0.000 0.529 550 W N -0.105 121.200 121.300 0.008 0.000 4.462 550 W HA 0.187 4.841 4.660 -0.011 0.000 0.607 550 W C 0.001 176.515 176.519 -0.008 0.000 3.451 550 W CA -0.519 56.827 57.345 0.001 0.000 1.143 550 W CB -0.146 29.316 29.460 0.003 0.000 2.136 550 W HN -0.480 nan 8.180 nan 0.000 0.356 551 V N 3.294 123.373 119.914 0.275 0.000 2.385 551 V HA 0.375 4.489 4.120 -0.010 0.000 0.269 551 V C -0.117 176.035 176.094 0.097 0.000 1.043 551 V CA -0.687 61.687 62.300 0.123 0.000 0.906 551 V CB 0.325 32.172 31.823 0.040 0.000 0.995 551 V HN 0.110 nan 8.190 nan 0.000 0.467 552 R N 3.395 123.943 120.500 0.081 0.000 2.407 552 R HA 0.729 5.063 4.340 -0.010 0.000 0.303 552 R C -0.679 175.668 176.300 0.078 0.000 0.981 552 R CA -0.575 55.568 56.100 0.072 0.000 0.905 552 R CB 2.087 32.422 30.300 0.059 0.000 1.099 552 R HN 0.647 nan 8.270 nan 0.000 0.459 553 V N -1.158 118.809 119.914 0.089 0.000 2.715 553 V HA 0.959 5.073 4.120 -0.010 0.000 0.310 553 V C -0.544 175.625 176.094 0.126 0.000 1.054 553 V CA -0.951 61.434 62.300 0.142 0.000 0.928 553 V CB 1.827 33.764 31.823 0.190 0.000 1.007 553 V HN 0.873 nan 8.190 nan 0.000 0.437 554 A N 3.139 126.062 122.820 0.172 0.000 2.422 554 A HA 0.870 5.184 4.320 -0.010 0.000 0.302 554 A C -1.066 176.653 177.584 0.225 0.000 1.041 554 A CA -0.625 51.495 52.037 0.139 0.000 0.708 554 A CB 2.032 21.066 19.000 0.057 0.000 1.257 554 A HN 1.336 nan 8.150 nan 0.000 0.414 555 V N 2.212 122.233 119.914 0.178 0.000 2.487 555 V HA 0.632 4.746 4.120 -0.010 0.000 0.298 555 V C -0.696 175.509 176.094 0.184 0.000 1.028 555 V CA -0.479 61.933 62.300 0.187 0.000 0.860 555 V CB 1.634 33.505 31.823 0.080 0.000 0.991 555 V HN 0.718 nan 8.190 nan 0.000 0.427 556 V N 3.755 123.789 119.914 0.200 0.000 2.532 556 V HA 0.394 4.508 4.120 -0.010 0.000 0.294 556 V C -0.274 175.963 176.094 0.237 0.000 1.036 556 V CA -0.616 61.787 62.300 0.170 0.000 0.876 556 V CB 1.863 33.734 31.823 0.080 0.000 1.012 556 V HN 0.886 nan 8.190 nan 0.000 0.432 557 E N 5.207 125.563 120.200 0.260 0.000 2.194 557 E HA 0.289 4.633 4.350 -0.010 0.000 0.284 557 E C -1.602 175.090 176.600 0.153 0.000 1.035 557 E CA -0.345 56.207 56.400 0.254 0.000 0.836 557 E CB 1.283 31.191 29.700 0.346 0.000 1.070 557 E HN 0.694 nan 8.360 nan 0.000 0.401 558 Y N 4.387 124.696 120.300 0.015 0.000 2.376 558 Y HA 0.478 5.021 4.550 -0.011 0.000 0.340 558 Y C 0.256 176.104 175.900 -0.086 0.000 0.965 558 Y CA -0.731 57.283 58.100 -0.142 0.000 1.078 558 Y CB 1.006 39.412 38.460 -0.090 0.000 1.193 558 Y HN 0.506 nan 8.280 nan 0.000 0.452 559 H N 0.903 120.015 119.070 0.070 0.000 5.156 559 H HA 0.340 4.889 4.556 -0.011 0.000 0.174 559 H C -0.309 175.069 175.328 0.082 0.000 1.325 559 H CA -0.069 55.980 56.048 0.001 0.000 0.402 559 H CB -0.296 29.419 29.762 -0.078 0.000 1.600 559 H HN 0.550 nan 8.280 nan 0.000 0.311 560 D N 0.804 121.419 120.400 0.359 0.000 2.182 560 D HA 0.105 4.739 4.640 -0.010 0.000 0.201 560 D C 1.036 177.407 176.300 0.118 0.000 0.986 560 D CA 1.739 55.870 54.000 0.218 0.000 0.847 560 D CB -0.230 40.695 40.800 0.208 0.000 0.942 560 D HN 0.554 nan 8.370 nan 0.000 0.467 561 G N -1.683 107.108 108.800 -0.016 0.000 2.766 561 G HA2 0.486 4.439 3.960 -0.010 0.000 0.288 561 G HA3 0.486 4.439 3.960 -0.010 0.000 0.288 561 G C -1.099 173.608 174.900 -0.322 0.000 1.408 561 G CA -0.563 44.467 45.100 -0.117 0.000 0.852 561 G HN -0.068 nan 8.290 nan 0.000 0.487 562 S N -0.123 115.419 115.700 -0.264 0.000 2.475 562 S HA 0.387 4.851 4.470 -0.010 0.000 0.281 562 S C -0.777 173.636 174.600 -0.311 0.000 1.198 562 S CA -0.326 57.634 58.200 -0.400 0.000 1.063 562 S CB 0.865 63.526 63.200 -0.898 0.000 0.972 562 S HN 0.607 nan 8.310 nan 0.000 0.486 563 H N 2.315 121.197 119.070 -0.313 0.000 2.691 563 H HA 0.586 5.136 4.556 -0.010 0.000 0.281 563 H C -0.338 174.882 175.328 -0.181 0.000 1.121 563 H CA -0.926 54.989 56.048 -0.223 0.000 1.254 563 H CB 0.120 29.815 29.762 -0.111 0.000 1.390 563 H HN 0.671 nan 8.280 nan 0.000 0.491 564 A N 4.576 127.285 122.820 -0.185 0.000 2.366 564 A HA 0.284 4.598 4.320 -0.010 0.000 0.272 564 A C -0.494 176.904 177.584 -0.309 0.000 1.135 564 A CA -0.320 51.632 52.037 -0.142 0.000 0.804 564 A CB 0.064 19.079 19.000 0.025 0.000 1.064 564 A HN 0.853 nan 8.150 nan 0.000 0.499 565 Y N 1.800 122.002 120.300 -0.163 0.000 2.535 565 Y HA 0.379 4.923 4.550 -0.010 0.000 0.266 565 Y C 0.359 176.228 175.900 -0.050 0.000 1.088 565 Y CA 0.374 58.389 58.100 -0.142 0.000 1.285 565 Y CB 0.528 38.899 38.460 -0.149 0.000 1.166 565 Y HN 0.477 nan 8.280 nan 0.000 0.525 566 I N -0.393 120.252 120.570 0.126 0.000 2.619 566 I HA 0.515 4.679 4.170 -0.010 0.000 0.292 566 I C 0.074 176.233 176.117 0.069 0.000 1.100 566 I CA -0.926 60.425 61.300 0.085 0.000 1.043 566 I CB 2.124 40.171 38.000 0.079 0.000 1.239 566 I HN -0.032 nan 8.210 nan 0.000 0.420 567 G N 4.197 113.024 108.800 0.045 0.000 2.471 567 G HA2 0.562 4.516 3.960 -0.010 0.000 0.332 567 G HA3 0.562 4.516 3.960 -0.010 0.000 0.332 567 G C 0.549 175.456 174.900 0.012 0.000 1.176 567 G CA -0.584 44.529 45.100 0.021 0.000 0.949 567 G HN 0.628 nan 8.290 nan 0.000 0.488 568 L N -0.474 120.736 121.223 -0.021 0.000 2.201 568 L HA -0.006 4.328 4.340 -0.010 0.000 0.212 568 L C 2.306 179.177 176.870 0.002 0.000 1.105 568 L CA 1.091 55.924 54.840 -0.011 0.000 0.775 568 L CB -0.078 41.951 42.059 -0.050 0.000 0.913 568 L HN 0.500 nan 8.230 nan 0.000 0.440 569 K N -0.832 119.565 120.400 -0.006 0.000 2.387 569 K HA 0.090 4.404 4.320 -0.010 0.000 0.198 569 K C -0.408 176.197 176.600 0.008 0.000 1.022 569 K CA -0.259 56.028 56.287 0.000 0.000 1.128 569 K CB 0.205 32.700 32.500 -0.008 0.000 0.853 569 K HN 0.086 nan 8.250 nan 0.000 0.523 570 D N 2.535 122.943 120.400 0.014 0.000 2.363 570 D HA -0.006 4.628 4.640 -0.010 0.000 0.263 570 D C 0.067 176.380 176.300 0.021 0.000 1.258 570 D CA 0.306 54.317 54.000 0.019 0.000 0.907 570 D CB 0.529 41.344 40.800 0.025 0.000 1.107 570 D HN -0.178 nan 8.370 nan 0.000 0.495 571 R N 3.669 124.181 120.500 0.019 0.000 2.893 571 R HA 0.195 4.529 4.340 -0.010 0.000 0.243 571 R C 0.059 176.372 176.300 0.021 0.000 1.481 571 R CA -0.007 56.105 56.100 0.021 0.000 1.250 571 R CB -0.093 30.217 30.300 0.017 0.000 1.213 571 R HN 0.340 nan 8.270 nan 0.000 0.609 572 K N 1.412 121.826 120.400 0.024 0.000 2.477 572 K HA 0.413 4.727 4.320 -0.010 0.000 0.255 572 K C -0.219 176.394 176.600 0.022 0.000 0.952 572 K CA -1.024 55.276 56.287 0.021 0.000 0.826 572 K CB 2.544 35.056 32.500 0.020 0.000 1.331 572 K HN 0.182 nan 8.250 nan 0.000 0.437 573 R N 1.536 122.047 120.500 0.018 0.000 2.570 573 R HA -0.000 4.334 4.340 -0.010 0.000 0.277 573 R C -1.821 174.487 176.300 0.014 0.000 1.039 573 R CA -1.266 54.844 56.100 0.018 0.000 1.065 573 R CB -0.128 30.180 30.300 0.013 0.000 0.964 573 R HN 0.316 nan 8.270 nan 0.000 0.428 574 P HA -0.282 nan 4.420 nan 0.000 0.216 574 P C 1.287 178.584 177.300 -0.005 0.000 1.154 574 P CA 1.788 64.893 63.100 0.010 0.000 0.865 574 P CB 0.113 31.825 31.700 0.019 0.000 0.789 575 S N -0.598 115.100 115.700 -0.003 0.000 2.383 575 S HA -0.251 4.213 4.470 -0.010 0.000 0.229 575 S C 2.088 176.680 174.600 -0.013 0.000 1.030 575 S CA 1.511 59.704 58.200 -0.011 0.000 1.002 575 S CB -1.239 61.956 63.200 -0.008 0.000 0.829 575 S HN 0.216 nan 8.310 nan 0.000 0.467 576 E N 1.201 121.398 120.200 -0.005 0.000 2.051 576 E HA -0.100 4.244 4.350 -0.010 0.000 0.192 576 E C 2.095 178.691 176.600 -0.006 0.000 0.991 576 E CA 1.326 57.725 56.400 -0.002 0.000 0.799 576 E CB -0.304 29.400 29.700 0.007 0.000 0.748 576 E HN 0.620 nan 8.360 nan 0.000 0.449 577 L N 0.308 121.527 121.223 -0.007 0.000 2.079 577 L HA -0.198 4.136 4.340 -0.010 0.000 0.210 577 L C 2.784 179.626 176.870 -0.046 0.000 1.081 577 L CA 1.272 56.103 54.840 -0.015 0.000 0.752 577 L CB -0.409 41.645 42.059 -0.008 0.000 0.896 577 L HN 0.104 nan 8.230 nan 0.000 0.433 578 R N -0.543 119.924 120.500 -0.055 0.000 2.096 578 R HA -0.150 4.184 4.340 -0.010 0.000 0.235 578 R C 2.441 178.695 176.300 -0.076 0.000 1.127 578 R CA 1.044 57.093 56.100 -0.084 0.000 0.968 578 R CB -0.325 29.930 30.300 -0.075 0.000 0.861 578 R HN 0.315 nan 8.270 nan 0.000 0.440 579 R N 1.167 121.638 120.500 -0.048 0.000 2.070 579 R HA -0.120 4.214 4.340 -0.010 0.000 0.233 579 R C 2.247 178.523 176.300 -0.040 0.000 1.137 579 R CA 1.526 57.604 56.100 -0.037 0.000 0.945 579 R CB -0.298 29.991 30.300 -0.017 0.000 0.845 579 R HN 0.168 nan 8.270 nan 0.000 0.430 580 I N 0.723 121.278 120.570 -0.026 0.000 2.151 580 I HA -0.280 3.884 4.170 -0.010 0.000 0.243 580 I C 2.499 178.567 176.117 -0.081 0.000 1.080 580 I CA 1.525 62.817 61.300 -0.012 0.000 1.339 580 I CB -0.413 37.603 38.000 0.026 0.000 1.039 580 I HN 0.277 nan 8.210 nan 0.000 0.409 581 A N 0.377 123.129 122.820 -0.112 0.000 2.067 581 A HA -0.141 4.173 4.320 -0.010 0.000 0.219 581 A C 2.377 179.839 177.584 -0.204 0.000 1.158 581 A CA 1.710 53.633 52.037 -0.189 0.000 0.661 581 A CB -0.533 18.335 19.000 -0.220 0.000 0.801 581 A HN 0.544 nan 8.150 nan 0.000 0.452 582 S N -1.390 114.222 115.700 -0.147 0.000 2.503 582 S HA 0.024 4.488 4.470 -0.010 0.000 0.217 582 S C 1.363 175.908 174.600 -0.091 0.000 0.999 582 S CA 0.545 58.672 58.200 -0.121 0.000 0.914 582 S CB -0.096 63.050 63.200 -0.089 0.000 0.782 582 S HN 0.633 nan 8.310 nan 0.000 0.520 583 Q N 1.058 120.803 119.800 -0.092 0.000 2.220 583 Q HA 0.340 4.674 4.340 -0.010 0.000 0.205 583 Q C -0.625 175.319 176.000 -0.093 0.000 0.865 583 Q CA -0.273 55.501 55.803 -0.048 0.000 0.960 583 Q CB 0.826 29.561 28.738 -0.004 0.000 1.097 583 Q HN 0.320 nan 8.270 nan 0.000 0.493 584 V N 3.240 122.995 119.914 -0.264 0.000 2.584 584 V HA -0.098 4.015 4.120 -0.010 0.000 0.303 584 V C 0.492 176.548 176.094 -0.063 0.000 1.035 584 V CA 0.579 62.549 62.300 -0.550 0.000 1.172 584 V CB 0.064 31.529 31.823 -0.597 0.000 0.896 584 V HN 0.172 nan 8.190 nan 0.000 0.486 585 K N 4.645 125.083 120.400 0.065 0.000 2.326 585 K HA 0.157 4.471 4.320 -0.010 0.000 0.275 585 K C -0.335 176.343 176.600 0.131 0.000 1.018 585 K CA -0.381 56.018 56.287 0.187 0.000 0.962 585 K CB 0.483 33.133 32.500 0.250 0.000 0.953 585 K HN 0.606 nan 8.250 nan 0.000 0.475 586 Y N 1.186 121.442 120.300 -0.073 0.000 2.425 586 Y HA 0.124 4.667 4.550 -0.011 0.000 0.331 586 Y C 0.940 176.672 175.900 -0.280 0.000 1.157 586 Y CA 0.427 58.302 58.100 -0.375 0.000 1.372 586 Y CB 0.902 39.210 38.460 -0.253 0.000 1.253 586 Y HN 0.705 nan 8.280 nan 0.000 0.536 587 A N 3.976 126.153 122.820 -1.072 0.000 1.944 587 A HA 0.350 4.664 4.320 -0.010 0.000 0.209 587 A C 1.656 178.662 177.584 -0.964 0.000 1.328 587 A CA 0.504 52.089 52.037 -0.752 0.000 0.693 587 A CB -1.085 17.641 19.000 -0.456 0.000 0.994 587 A HN 1.720 nan 8.150 nan 0.000 0.485 588 G N 0.153 108.148 108.800 -1.340 0.000 2.221 588 G HA2 -0.199 3.755 3.960 -0.010 0.000 0.265 588 G HA3 -0.199 3.755 3.960 -0.010 0.000 0.265 588 G C 0.388 175.083 174.900 -0.343 0.000 1.041 588 G CA 0.893 45.532 45.100 -0.769 0.000 0.807 588 G HN 1.143 nan 8.290 nan 0.000 0.502 589 S N -1.555 113.945 115.700 -0.334 0.000 2.589 589 S HA 0.338 4.801 4.470 -0.010 0.000 0.265 589 S C 1.480 176.008 174.600 -0.119 0.000 1.342 589 S CA 0.821 58.895 58.200 -0.210 0.000 1.005 589 S CB 1.225 64.318 63.200 -0.179 0.000 0.909 589 S HN 0.494 nan 8.310 nan 0.000 0.555 590 Q N 0.998 120.750 119.800 -0.079 0.000 2.389 590 Q HA 0.284 4.618 4.340 -0.010 0.000 0.204 590 Q C -0.536 175.452 176.000 -0.020 0.000 0.944 590 Q CA 0.630 56.405 55.803 -0.046 0.000 0.908 590 Q CB 0.261 28.978 28.738 -0.036 0.000 1.002 590 Q HN 0.444 nan 8.270 nan 0.000 0.493 591 V N 0.753 120.665 119.914 -0.003 0.000 2.577 591 V HA 0.752 4.865 4.120 -0.010 0.000 0.303 591 V C -1.092 175.048 176.094 0.077 0.000 1.042 591 V CA -0.581 61.744 62.300 0.042 0.000 0.872 591 V CB 1.614 33.472 31.823 0.059 0.000 0.998 591 V HN 0.127 nan 8.190 nan 0.000 0.423 592 A N 3.182 126.057 122.820 0.093 0.000 2.536 592 A HA 0.614 4.928 4.320 -0.010 0.000 0.329 592 A C 0.084 177.861 177.584 0.321 0.000 1.321 592 A CA -0.303 51.818 52.037 0.141 0.000 0.804 592 A CB 0.959 19.934 19.000 -0.041 0.000 1.126 592 A HN 0.735 nan 8.150 nan 0.000 0.480 593 S N 1.897 117.790 115.700 0.321 0.000 2.430 593 S HA 0.226 4.690 4.470 -0.010 0.000 0.282 593 S C 1.686 176.415 174.600 0.215 0.000 1.186 593 S CA 0.351 58.700 58.200 0.247 0.000 1.060 593 S CB 0.041 63.342 63.200 0.167 0.000 0.966 593 S HN 0.995 nan 8.310 nan 0.000 0.501 594 T N 2.493 117.171 114.554 0.206 0.000 2.904 594 T HA -0.062 4.281 4.350 -0.010 0.000 0.267 594 T C 1.895 176.674 174.700 0.132 0.000 1.059 594 T CA 1.289 63.438 62.100 0.081 0.000 1.137 594 T CB -0.394 68.622 68.868 0.247 0.000 0.879 594 T HN 0.494 nan 8.240 nan 0.000 0.467 595 S N 1.540 117.405 115.700 0.275 0.000 2.368 595 S HA -0.080 4.384 4.470 -0.010 0.000 0.225 595 S C 2.050 176.672 174.600 0.037 0.000 1.030 595 S CA 1.470 59.868 58.200 0.329 0.000 0.999 595 S CB -0.378 63.079 63.200 0.430 0.000 0.844 595 S HN 0.662 nan 8.310 nan 0.000 0.459 596 E N 1.184 121.398 120.200 0.023 0.000 2.072 596 E HA -0.040 4.304 4.350 -0.010 0.000 0.190 596 E C 1.932 178.474 176.600 -0.096 0.000 0.982 596 E CA 0.886 57.261 56.400 -0.041 0.000 0.803 596 E CB -0.553 29.167 29.700 0.032 0.000 0.755 596 E HN 0.202 nan 8.360 nan 0.000 0.453 597 V N 0.126 119.938 119.914 -0.171 0.000 2.548 597 V HA -0.112 4.001 4.120 -0.010 0.000 0.249 597 V C 2.082 178.081 176.094 -0.160 0.000 1.055 597 V CA 1.320 63.471 62.300 -0.248 0.000 1.065 597 V CB -0.205 31.174 31.823 -0.740 0.000 0.681 597 V HN 0.332 nan 8.190 nan 0.000 0.462 598 L N -0.214 120.894 121.223 -0.193 0.000 2.131 598 L HA -0.095 4.239 4.340 -0.010 0.000 0.206 598 L C 2.540 179.223 176.870 -0.311 0.000 1.087 598 L CA 1.864 56.594 54.840 -0.183 0.000 0.767 598 L CB -0.563 41.404 42.059 -0.154 0.000 0.917 598 L HN 0.314 nan 8.230 nan 0.000 0.441 599 K N -0.198 119.878 120.400 -0.541 0.000 2.057 599 K HA -0.254 4.060 4.320 -0.010 0.000 0.206 599 K C 2.279 178.697 176.600 -0.303 0.000 1.050 599 K CA 1.472 57.297 56.287 -0.770 0.000 0.935 599 K CB -0.234 31.704 32.500 -0.937 0.000 0.715 599 K HN 0.148 nan 8.250 nan 0.000 0.439 600 Y N 1.694 121.863 120.300 -0.218 0.000 2.114 600 Y HA -0.239 4.305 4.550 -0.010 0.000 0.284 600 Y C 2.197 178.043 175.900 -0.089 0.000 1.143 600 Y CA 2.451 60.499 58.100 -0.088 0.000 1.135 600 Y CB -0.595 37.821 38.460 -0.072 0.000 0.980 600 Y HN 0.055 nan 8.280 nan 0.000 0.499 601 T N 1.444 116.049 114.554 0.085 0.000 2.665 601 T HA -0.261 4.083 4.350 -0.010 0.000 0.268 601 T C 1.748 176.430 174.700 -0.031 0.000 1.035 601 T CA 1.778 63.901 62.100 0.038 0.000 1.151 601 T CB -0.745 68.185 68.868 0.104 0.000 0.862 601 T HN 0.343 nan 8.240 nan 0.000 0.438 602 L N 0.066 121.194 121.223 -0.159 0.000 2.017 602 L HA 0.048 4.382 4.340 -0.010 0.000 0.208 602 L C 1.821 178.561 176.870 -0.218 0.000 1.073 602 L CA 1.850 56.540 54.840 -0.249 0.000 0.745 602 L CB -0.673 41.050 42.059 -0.560 0.000 0.894 602 L HN 0.153 nan 8.230 nan 0.000 0.432 603 F N -1.183 118.705 119.950 -0.103 0.000 2.374 603 F HA 0.064 4.585 4.527 -0.010 0.000 0.291 603 F C 2.428 178.106 175.800 -0.202 0.000 1.084 603 F CA 0.514 58.441 58.000 -0.122 0.000 1.413 603 F CB -0.639 38.289 39.000 -0.119 0.000 1.099 603 F HN 0.110 nan 8.300 nan 0.000 0.534 604 Q N 0.051 119.724 119.800 -0.212 0.000 2.159 604 Q HA 0.139 4.473 4.340 -0.010 0.000 0.194 604 Q C 2.553 178.346 176.000 -0.345 0.000 0.968 604 Q CA 0.973 56.536 55.803 -0.400 0.000 0.837 604 Q CB -0.483 27.680 28.738 -0.959 0.000 0.920 604 Q HN 0.345 nan 8.270 nan 0.000 0.485 605 I N -0.112 120.207 120.570 -0.418 0.000 2.110 605 I HA -0.186 3.978 4.170 -0.010 0.000 0.236 605 I C 0.774 176.603 176.117 -0.481 0.000 1.068 605 I CA 1.198 62.221 61.300 -0.462 0.000 1.333 605 I CB -0.138 37.510 38.000 -0.587 0.000 1.054 605 I HN -0.002 nan 8.210 nan 0.000 0.402 606 F N 1.327 121.230 119.950 -0.078 0.000 2.986 606 F HA 0.135 4.656 4.527 -0.011 0.000 0.297 606 F C 2.058 177.834 175.800 -0.040 0.000 1.210 606 F CA -0.360 57.607 58.000 -0.054 0.000 1.346 606 F CB -0.596 38.369 39.000 -0.059 0.000 1.007 606 F HN 0.007 nan 8.300 nan 0.000 0.512 607 S N -0.714 115.029 115.700 0.073 0.000 2.382 607 S HA -0.160 4.304 4.470 -0.010 0.000 0.228 607 S C 0.912 175.560 174.600 0.079 0.000 1.027 607 S CA 0.700 58.949 58.200 0.082 0.000 0.991 607 S CB -0.022 63.200 63.200 0.037 0.000 0.823 607 S HN 0.433 nan 8.310 nan 0.000 0.469 608 K N 0.625 121.066 120.400 0.068 0.000 2.471 608 K HA 0.373 4.687 4.320 -0.010 0.000 0.252 608 K C -1.323 175.327 176.600 0.082 0.000 0.938 608 K CA -0.860 55.462 56.287 0.058 0.000 0.796 608 K CB 1.086 33.604 32.500 0.031 0.000 1.161 608 K HN 0.029 nan 8.250 nan 0.000 0.425 609 I N 6.057 126.670 120.570 0.071 0.000 2.278 609 I HA -0.023 4.140 4.170 -0.010 0.000 0.300 609 I C 0.829 176.973 176.117 0.045 0.000 1.174 609 I CA 0.153 61.496 61.300 0.071 0.000 1.347 609 I CB -0.133 37.885 38.000 0.030 0.000 1.473 609 I HN 0.710 nan 8.210 nan 0.000 0.595 610 D N 4.787 125.218 120.400 0.052 0.000 2.349 610 D HA -0.079 4.555 4.640 -0.010 0.000 0.215 610 D C 0.981 177.292 176.300 0.018 0.000 1.016 610 D CA 0.166 54.181 54.000 0.026 0.000 0.870 610 D CB 0.358 41.170 40.800 0.020 0.000 0.917 610 D HN 0.404 nan 8.370 nan 0.000 0.524 611 R N 0.550 121.068 120.500 0.029 0.000 2.644 611 R HA 0.257 4.591 4.340 -0.010 0.000 0.271 611 R C -2.188 174.112 176.300 0.000 0.000 1.687 611 R CA -1.261 54.845 56.100 0.010 0.000 1.655 611 R CB 1.176 31.488 30.300 0.020 0.000 1.285 611 R HN -0.154 nan 8.270 nan 0.000 0.643 612 P HA -0.181 nan 4.420 nan 0.000 0.218 612 P C 0.844 178.126 177.300 -0.029 0.000 1.149 612 P CA 0.915 64.002 63.100 -0.021 0.000 0.817 612 P CB 0.237 31.925 31.700 -0.020 0.000 0.785 613 E N -0.137 120.043 120.200 -0.034 0.000 2.463 613 E HA -0.031 4.313 4.350 -0.010 0.000 0.201 613 E C 0.515 177.090 176.600 -0.042 0.000 1.045 613 E CA 0.538 56.912 56.400 -0.044 0.000 0.872 613 E CB -0.447 29.216 29.700 -0.062 0.000 0.797 613 E HN 0.110 nan 8.360 nan 0.000 0.538 614 A N 0.531 123.332 122.820 -0.032 0.000 2.386 614 A HA 0.579 4.893 4.320 -0.010 0.000 0.308 614 A C -0.401 177.168 177.584 -0.025 0.000 1.128 614 A CA -0.662 51.362 52.037 -0.022 0.000 0.789 614 A CB 1.710 20.704 19.000 -0.009 0.000 1.325 614 A HN 0.083 nan 8.150 nan 0.000 0.437 615 S N -0.189 115.497 115.700 -0.023 0.000 2.586 615 S HA 0.500 4.964 4.470 -0.010 0.000 0.274 615 S C -0.135 174.432 174.600 -0.055 0.000 1.281 615 S CA -0.403 57.768 58.200 -0.048 0.000 1.035 615 S CB 0.661 63.834 63.200 -0.044 0.000 0.962 615 S HN 0.544 nan 8.310 nan 0.000 0.512 616 R N 1.719 122.142 120.500 -0.127 0.000 2.310 616 R HA 0.565 4.899 4.340 -0.010 0.000 0.324 616 R C -0.933 175.265 176.300 -0.170 0.000 0.955 616 R CA -0.157 55.825 56.100 -0.197 0.000 0.830 616 R CB 0.889 30.837 30.300 -0.586 0.000 1.154 616 R HN 0.504 nan 8.270 nan 0.000 0.458 617 I N 1.725 122.259 120.570 -0.059 0.000 2.509 617 I HA 0.473 4.636 4.170 -0.010 0.000 0.293 617 I C -0.281 175.838 176.117 0.003 0.000 1.020 617 I CA -0.972 60.303 61.300 -0.042 0.000 1.088 617 I CB 2.224 40.200 38.000 -0.041 0.000 1.267 617 I HN 0.615 nan 8.210 nan 0.000 0.430 618 A N 6.717 129.542 122.820 0.009 0.000 2.277 618 A HA 0.557 4.871 4.320 -0.010 0.000 0.318 618 A C -0.856 176.738 177.584 0.017 0.000 1.339 618 A CA -0.439 51.622 52.037 0.040 0.000 0.875 618 A CB 0.591 19.632 19.000 0.068 0.000 1.158 618 A HN 0.591 nan 8.150 nan 0.000 0.514 619 L N 3.844 125.045 121.223 -0.037 0.000 2.334 619 L HA 0.342 4.676 4.340 -0.010 0.000 0.286 619 L C -0.396 176.531 176.870 0.096 0.000 1.108 619 L CA -0.430 54.407 54.840 -0.004 0.000 0.875 619 L CB 0.572 42.548 42.059 -0.139 0.000 1.246 619 L HN 0.610 nan 8.230 nan 0.000 0.439 620 L N 6.448 127.745 121.223 0.123 0.000 2.356 620 L HA 0.298 4.632 4.340 -0.010 0.000 0.282 620 L C -0.549 176.447 176.870 0.211 0.000 1.132 620 L CA 0.171 55.111 54.840 0.166 0.000 0.923 620 L CB -0.051 42.089 42.059 0.134 0.000 1.278 620 L HN 0.450 nan 8.230 nan 0.000 0.436 621 L N 6.677 128.056 121.223 0.259 0.000 2.401 621 L HA 0.289 4.623 4.340 -0.010 0.000 0.283 621 L C 0.412 177.428 176.870 0.244 0.000 1.151 621 L CA 0.053 55.026 54.840 0.222 0.000 0.942 621 L CB -0.347 41.846 42.059 0.222 0.000 1.283 621 L HN 0.625 nan 8.230 nan 0.000 0.442 622 M N 1.452 121.178 119.600 0.211 0.000 2.644 622 M HA 0.846 5.319 4.480 -0.010 0.000 0.316 622 M C -0.048 176.338 176.300 0.142 0.000 1.200 622 M CA -0.531 54.899 55.300 0.217 0.000 0.944 622 M CB 2.311 35.056 32.600 0.241 0.000 1.691 622 M HN 0.330 nan 8.290 nan 0.000 0.471 623 A N 0.970 123.869 122.820 0.131 0.000 2.519 623 A HA 0.535 4.848 4.320 -0.010 0.000 0.236 623 A C -0.116 177.545 177.584 0.129 0.000 0.875 623 A CA 0.229 52.337 52.037 0.119 0.000 1.172 623 A CB -0.196 18.871 19.000 0.111 0.000 1.211 623 A HN 1.066 nan 8.150 nan 0.000 0.454 624 S N -0.917 114.857 115.700 0.124 0.000 2.703 624 S HA 0.659 5.123 4.470 -0.010 0.000 0.273 624 S C -1.498 173.163 174.600 0.101 0.000 1.178 624 S CA -0.707 57.558 58.200 0.109 0.000 0.838 624 S CB 0.870 64.108 63.200 0.063 0.000 1.178 624 S HN 0.256 nan 8.310 nan 0.000 0.494 625 Q N 1.067 120.914 119.800 0.077 0.000 2.325 625 Q HA 0.417 4.751 4.340 -0.010 0.000 0.270 625 Q C -0.794 175.237 176.000 0.051 0.000 1.020 625 Q CA -0.601 55.235 55.803 0.056 0.000 0.785 625 Q CB 2.098 30.862 28.738 0.044 0.000 1.259 625 Q HN 0.771 nan 8.270 nan 0.000 0.452 626 E N 2.393 122.628 120.200 0.059 0.000 2.392 626 E HA 0.310 4.654 4.350 -0.010 0.000 0.259 626 E C -2.171 174.455 176.600 0.042 0.000 1.108 626 E CA -1.929 54.512 56.400 0.069 0.000 0.916 626 E CB 0.060 29.820 29.700 0.101 0.000 0.989 626 E HN 0.162 nan 8.360 nan 0.000 0.432 627 P HA -0.074 nan 4.420 nan 0.000 0.264 627 P C -0.141 177.179 177.300 0.033 0.000 1.183 627 P CA 0.289 63.411 63.100 0.036 0.000 0.763 627 P CB 0.515 32.241 31.700 0.043 0.000 0.807 628 Q N 1.969 121.780 119.800 0.020 0.000 2.170 628 Q HA -0.217 4.117 4.340 -0.010 0.000 0.203 628 Q C 2.042 178.058 176.000 0.027 0.000 0.976 628 Q CA 1.299 57.109 55.803 0.011 0.000 0.858 628 Q CB -0.213 28.528 28.738 0.004 0.000 0.907 628 Q HN 0.387 nan 8.270 nan 0.000 0.433 629 R N 0.430 120.951 120.500 0.035 0.000 2.148 629 R HA -0.052 4.282 4.340 -0.010 0.000 0.227 629 R C 1.881 178.221 176.300 0.066 0.000 1.103 629 R CA 1.008 57.135 56.100 0.044 0.000 0.983 629 R CB 0.085 30.409 30.300 0.040 0.000 0.874 629 R HN 0.261 nan 8.270 nan 0.000 0.451 630 M N -0.599 119.047 119.600 0.077 0.000 2.492 630 M HA -0.003 4.471 4.480 -0.010 0.000 0.262 630 M C 1.124 177.514 176.300 0.151 0.000 1.090 630 M CA 0.956 56.324 55.300 0.113 0.000 1.110 630 M CB 0.481 33.149 32.600 0.113 0.000 1.407 630 M HN 0.003 nan 8.290 nan 0.000 0.470 631 S N 0.232 116.000 115.700 0.114 0.000 2.701 631 S HA 0.067 4.531 4.470 -0.010 0.000 0.220 631 S C 1.512 176.198 174.600 0.143 0.000 0.954 631 S CA 0.034 58.314 58.200 0.134 0.000 0.936 631 S CB -0.361 62.838 63.200 -0.002 0.000 0.777 631 S HN 0.411 nan 8.310 nan 0.000 0.518 632 R N 2.706 123.275 120.500 0.115 0.000 2.083 632 R HA -0.003 4.331 4.340 -0.010 0.000 0.237 632 R C 0.897 177.221 176.300 0.040 0.000 1.137 632 R CA 1.433 57.577 56.100 0.072 0.000 0.951 632 R CB -0.090 30.248 30.300 0.063 0.000 0.851 632 R HN 0.325 nan 8.270 nan 0.000 0.434 633 N N 0.096 118.802 118.700 0.011 0.000 2.273 633 N HA -0.031 4.703 4.740 -0.010 0.000 0.231 633 N C 0.511 175.740 175.510 -0.468 0.000 1.134 633 N CA -0.108 52.795 53.050 -0.244 0.000 0.856 633 N CB 0.329 38.610 38.487 -0.344 0.000 1.068 633 N HN 0.155 nan 8.380 nan 0.000 0.510 634 F N 2.784 122.629 119.950 -0.175 0.000 2.025 634 F HA -0.281 4.241 4.527 -0.010 0.000 0.297 634 F C 2.345 178.084 175.800 -0.101 0.000 1.132 634 F CA 1.789 59.772 58.000 -0.028 0.000 1.191 634 F CB -0.490 38.536 39.000 0.044 0.000 0.963 634 F HN -0.072 nan 8.300 nan 0.000 0.481 635 V N -0.554 119.368 119.914 0.013 0.000 2.688 635 V HA -0.207 3.907 4.120 -0.010 0.000 0.256 635 V C 2.297 178.260 176.094 -0.220 0.000 1.084 635 V CA 2.089 64.331 62.300 -0.097 0.000 1.103 635 V CB -1.036 30.828 31.823 0.067 0.000 0.688 635 V HN 0.385 nan 8.190 nan 0.000 0.480 636 R N -0.906 119.404 120.500 -0.317 0.000 2.119 636 R HA 0.057 4.391 4.340 -0.010 0.000 0.222 636 R C 2.001 178.125 176.300 -0.294 0.000 1.088 636 R CA 1.628 57.541 56.100 -0.312 0.000 0.984 636 R CB -0.582 29.496 30.300 -0.370 0.000 0.884 636 R HN 0.677 nan 8.270 nan 0.000 0.447 637 Y N -1.031 119.150 120.300 -0.197 0.000 2.206 637 Y HA -0.072 4.472 4.550 -0.011 0.000 0.292 637 Y C 2.227 177.954 175.900 -0.288 0.000 1.123 637 Y CA 0.646 58.587 58.100 -0.266 0.000 1.142 637 Y CB -0.888 37.400 38.460 -0.286 0.000 1.006 637 Y HN -0.205 nan 8.280 nan 0.000 0.518 638 V N 0.212 119.984 119.914 -0.236 0.000 2.287 638 V HA -0.330 3.783 4.120 -0.010 0.000 0.248 638 V C 2.407 178.415 176.094 -0.144 0.000 1.053 638 V CA 2.306 64.464 62.300 -0.238 0.000 1.027 638 V CB -0.804 30.816 31.823 -0.338 0.000 0.646 638 V HN 0.303 nan 8.190 nan 0.000 0.447 639 Q N 0.807 120.528 119.800 -0.131 0.000 2.170 639 Q HA -0.077 4.256 4.340 -0.010 0.000 0.203 639 Q C 2.128 178.082 176.000 -0.077 0.000 0.976 639 Q CA 1.956 57.706 55.803 -0.087 0.000 0.858 639 Q CB -0.794 27.898 28.738 -0.075 0.000 0.907 639 Q HN 0.592 nan 8.270 nan 0.000 0.433 640 G N 0.064 108.814 108.800 -0.082 0.000 2.408 640 G HA2 -0.178 3.776 3.960 -0.010 0.000 0.217 640 G HA3 -0.178 3.776 3.960 -0.010 0.000 0.217 640 G C 1.290 176.138 174.900 -0.087 0.000 1.150 640 G CA 0.758 45.818 45.100 -0.068 0.000 0.776 640 G HN 0.378 nan 8.290 nan 0.000 0.542 641 L N 0.162 121.320 121.223 -0.108 0.000 2.056 641 L HA -0.020 4.314 4.340 -0.010 0.000 0.207 641 L C 2.774 179.570 176.870 -0.124 0.000 1.078 641 L CA 1.468 56.233 54.840 -0.125 0.000 0.749 641 L CB -0.312 41.673 42.059 -0.124 0.000 0.901 641 L HN 0.214 nan 8.230 nan 0.000 0.433 642 K N 0.281 120.622 120.400 -0.098 0.000 2.063 642 K HA -0.206 4.108 4.320 -0.010 0.000 0.208 642 K C 2.080 178.634 176.600 -0.076 0.000 1.048 642 K CA 1.260 57.498 56.287 -0.082 0.000 0.928 642 K CB 0.144 32.606 32.500 -0.062 0.000 0.713 642 K HN 0.043 nan 8.250 nan 0.000 0.442 643 K N 0.926 121.287 120.400 -0.066 0.000 2.283 643 K HA -0.079 4.235 4.320 -0.010 0.000 0.202 643 K C 1.279 177.844 176.600 -0.059 0.000 1.048 643 K CA 1.139 57.396 56.287 -0.051 0.000 0.948 643 K CB 0.077 32.557 32.500 -0.034 0.000 0.742 643 K HN 0.222 nan 8.250 nan 0.000 0.458 644 K N 0.862 121.212 120.400 -0.083 0.000 2.469 644 K HA 0.082 4.396 4.320 -0.010 0.000 0.201 644 K C -0.503 176.007 176.600 -0.151 0.000 1.028 644 K CA -0.080 56.147 56.287 -0.101 0.000 1.170 644 K CB 0.170 32.608 32.500 -0.103 0.000 0.874 644 K HN 0.012 nan 8.250 nan 0.000 0.507 645 K N 0.382 120.704 120.400 -0.129 0.000 3.257 645 K HA -0.152 4.162 4.320 -0.010 0.000 0.270 645 K C -0.946 175.532 176.600 -0.203 0.000 0.984 645 K CA 0.174 56.381 56.287 -0.134 0.000 0.739 645 K CB -1.624 30.812 32.500 -0.106 0.000 1.351 645 K HN -0.031 nan 8.250 nan 0.000 0.463 646 V N 2.192 121.963 119.914 -0.238 0.000 2.357 646 V HA 0.341 4.455 4.120 -0.010 0.000 0.284 646 V C 0.580 176.568 176.094 -0.178 0.000 1.018 646 V CA -0.743 61.368 62.300 -0.315 0.000 0.841 646 V CB 1.302 32.835 31.823 -0.483 0.000 0.991 646 V HN 0.208 nan 8.190 nan 0.000 0.437 647 I N 5.090 125.580 120.570 -0.132 0.000 2.496 647 I HA 0.250 4.414 4.170 -0.010 0.000 0.285 647 I C -0.215 175.887 176.117 -0.024 0.000 1.080 647 I CA -0.213 61.054 61.300 -0.055 0.000 1.404 647 I CB 1.249 39.233 38.000 -0.026 0.000 1.403 647 I HN 0.265 nan 8.210 nan 0.000 0.539 648 V N 7.884 127.802 119.914 0.008 0.000 2.357 648 V HA 0.319 4.432 4.120 -0.010 0.000 0.284 648 V C -0.124 176.023 176.094 0.089 0.000 1.018 648 V CA -0.449 61.871 62.300 0.034 0.000 0.841 648 V CB 1.354 33.185 31.823 0.014 0.000 0.991 648 V HN 0.410 nan 8.190 nan 0.000 0.437 649 I N 8.136 128.776 120.570 0.116 0.000 2.337 649 I HA 0.397 4.561 4.170 -0.010 0.000 0.285 649 I C -2.354 173.865 176.117 0.171 0.000 1.041 649 I CA -2.081 59.328 61.300 0.181 0.000 1.199 649 I CB 1.422 39.566 38.000 0.242 0.000 1.370 649 I HN 0.414 nan 8.210 nan 0.000 0.470 650 P HA 0.134 nan 4.420 nan 0.000 0.271 650 P C -0.649 176.762 177.300 0.185 0.000 1.216 650 P CA -0.083 63.114 63.100 0.161 0.000 0.771 650 P CB 0.729 32.513 31.700 0.140 0.000 0.864 651 V N 3.786 123.796 119.914 0.161 0.000 2.320 651 V HA 0.365 4.479 4.120 -0.010 0.000 0.268 651 V C 0.799 176.954 176.094 0.100 0.000 1.021 651 V CA -0.654 61.730 62.300 0.139 0.000 0.813 651 V CB 1.016 32.890 31.823 0.085 0.000 1.054 651 V HN 0.709 nan 8.190 nan 0.000 0.444 652 G N 5.049 113.905 108.800 0.094 0.000 2.334 652 G HA2 0.487 4.441 3.960 -0.010 0.000 0.261 652 G HA3 0.487 4.441 3.960 -0.010 0.000 0.261 652 G C -0.391 174.534 174.900 0.042 0.000 1.257 652 G CA 0.008 45.150 45.100 0.069 0.000 0.935 652 G HN 0.628 nan 8.290 nan 0.000 0.480 653 I N 2.658 123.254 120.570 0.044 0.000 2.439 653 I HA 0.562 4.726 4.170 -0.010 0.000 0.283 653 I C 0.664 176.807 176.117 0.042 0.000 1.023 653 I CA -0.152 61.162 61.300 0.023 0.000 1.100 653 I CB 1.262 39.269 38.000 0.012 0.000 1.238 653 I HN 0.959 nan 8.210 nan 0.000 0.445 654 G N 7.084 115.897 108.800 0.022 0.000 2.712 654 G HA2 -0.124 3.830 3.960 -0.010 0.000 0.683 654 G HA3 -0.124 3.830 3.960 -0.010 0.000 0.683 654 G C -2.653 172.229 174.900 -0.030 0.000 1.320 654 G CA -0.923 44.188 45.100 0.018 0.000 0.847 654 G HN 0.445 nan 8.290 nan 0.000 0.553 655 P HA 0.125 nan 4.420 nan 0.000 0.233 655 P C 0.903 178.015 177.300 -0.313 0.000 1.167 655 P CA 1.305 64.249 63.100 -0.260 0.000 0.770 655 P CB -0.053 31.405 31.700 -0.404 0.000 0.837 656 H N -1.422 117.660 119.070 0.020 0.000 2.586 656 H HA 0.414 4.967 4.556 -0.005 0.000 0.273 656 H C 0.732 176.077 175.328 0.028 0.000 0.997 656 H CA -0.263 55.798 56.048 0.022 0.000 1.177 656 H CB 0.004 29.781 29.762 0.026 0.000 1.471 656 H HN 0.006 nan 8.280 nan 0.000 0.538 657 A N 1.563 124.447 122.820 0.108 0.000 2.524 657 A HA -0.047 4.267 4.320 -0.010 0.000 0.250 657 A C 0.426 178.048 177.584 0.062 0.000 1.078 657 A CA -0.307 51.783 52.037 0.089 0.000 0.761 657 A CB -0.152 18.892 19.000 0.072 0.000 1.012 657 A HN 0.403 nan 8.150 nan 0.000 0.500 658 N N 2.593 121.329 118.700 0.061 0.000 2.399 658 N HA 0.035 4.769 4.740 -0.010 0.000 0.284 658 N C 0.614 176.131 175.510 0.013 0.000 1.283 658 N CA -0.072 52.992 53.050 0.025 0.000 0.972 658 N CB -0.017 38.470 38.487 -0.001 0.000 1.328 658 N HN 0.537 nan 8.380 nan 0.000 0.486 659 L N 3.790 125.017 121.223 0.007 0.000 2.093 659 L HA -0.136 4.197 4.340 -0.010 0.000 0.208 659 L C 2.321 179.188 176.870 -0.006 0.000 1.085 659 L CA 1.365 56.208 54.840 0.004 0.000 0.755 659 L CB -0.634 41.424 42.059 -0.002 0.000 0.904 659 L HN 0.555 nan 8.230 nan 0.000 0.435 660 K N -0.181 120.205 120.400 -0.023 0.000 2.032 660 K HA -0.216 4.097 4.320 -0.010 0.000 0.209 660 K C 1.987 178.557 176.600 -0.050 0.000 1.048 660 K CA 1.778 58.043 56.287 -0.036 0.000 0.927 660 K CB -0.473 31.996 32.500 -0.051 0.000 0.712 660 K HN 0.349 nan 8.250 nan 0.000 0.441 661 Q N 0.013 119.751 119.800 -0.102 0.000 2.079 661 Q HA -0.018 4.316 4.340 -0.010 0.000 0.200 661 Q C 2.283 178.314 176.000 0.052 0.000 0.974 661 Q CA 1.647 57.355 55.803 -0.159 0.000 0.840 661 Q CB -0.149 28.364 28.738 -0.374 0.000 0.898 661 Q HN 0.398 nan 8.270 nan 0.000 0.430 662 I N 0.573 121.175 120.570 0.053 0.000 2.163 662 I HA -0.311 3.852 4.170 -0.010 0.000 0.243 662 I C 2.225 178.386 176.117 0.074 0.000 1.085 662 I CA 1.062 62.413 61.300 0.086 0.000 1.347 662 I CB -0.199 37.838 38.000 0.062 0.000 1.044 662 I HN 0.148 nan 8.210 nan 0.000 0.408 663 R N 0.222 120.748 120.500 0.043 0.000 2.148 663 R HA -0.098 4.235 4.340 -0.010 0.000 0.227 663 R C 2.081 178.413 176.300 0.054 0.000 1.103 663 R CA 0.950 57.070 56.100 0.033 0.000 0.983 663 R CB -1.049 29.259 30.300 0.014 0.000 0.874 663 R HN 0.305 nan 8.270 nan 0.000 0.451 664 L N 0.890 122.160 121.223 0.078 0.000 2.156 664 L HA 0.013 4.347 4.340 -0.010 0.000 0.208 664 L C 1.954 178.921 176.870 0.163 0.000 1.095 664 L CA 1.326 56.239 54.840 0.121 0.000 0.770 664 L CB -0.298 41.849 42.059 0.147 0.000 0.914 664 L HN 0.026 nan 8.230 nan 0.000 0.439 665 I N -0.756 119.925 120.570 0.186 0.000 2.202 665 I HA -0.250 3.914 4.170 -0.010 0.000 0.242 665 I C 2.311 178.476 176.117 0.079 0.000 1.091 665 I CA 1.154 62.541 61.300 0.144 0.000 1.368 665 I CB -0.296 37.801 38.000 0.163 0.000 1.058 665 I HN 0.301 nan 8.210 nan 0.000 0.410 666 E N 0.961 121.201 120.200 0.068 0.000 2.085 666 E HA -0.290 4.054 4.350 -0.010 0.000 0.194 666 E C 2.091 178.710 176.600 0.033 0.000 0.994 666 E CA 1.217 57.642 56.400 0.042 0.000 0.801 666 E CB -0.122 29.592 29.700 0.023 0.000 0.743 666 E HN 0.329 nan 8.360 nan 0.000 0.453 667 K N 0.520 120.943 120.400 0.037 0.000 2.442 667 K HA -0.170 4.144 4.320 -0.010 0.000 0.198 667 K C 1.890 178.505 176.600 0.025 0.000 1.044 667 K CA 0.839 57.143 56.287 0.029 0.000 0.948 667 K CB 0.258 32.777 32.500 0.032 0.000 0.762 667 K HN 0.009 nan 8.250 nan 0.000 0.472 668 Q N -0.277 119.540 119.800 0.029 0.000 2.123 668 Q HA 0.127 4.461 4.340 -0.010 0.000 0.196 668 Q C 0.260 176.261 176.000 0.002 0.000 0.958 668 Q CA 0.983 56.793 55.803 0.012 0.000 0.841 668 Q CB 0.521 29.261 28.738 0.004 0.000 0.915 668 Q HN 0.313 nan 8.270 nan 0.000 0.455 669 A N 0.103 122.928 122.820 0.007 0.000 2.475 669 A HA 0.527 4.841 4.320 -0.010 0.000 0.301 669 A C -2.187 175.407 177.584 0.015 0.000 1.059 669 A CA -1.320 50.719 52.037 0.004 0.000 0.710 669 A CB 1.258 20.255 19.000 -0.006 0.000 1.288 669 A HN -0.135 nan 8.150 nan 0.000 0.408 670 P HA -0.103 nan 4.420 nan 0.000 0.217 670 P C 0.669 177.994 177.300 0.041 0.000 1.150 670 P CA 1.459 64.572 63.100 0.021 0.000 0.832 670 P CB 0.321 32.028 31.700 0.012 0.000 0.787 671 E N -1.252 118.971 120.200 0.038 0.000 2.427 671 E HA -0.023 4.321 4.350 -0.010 0.000 0.196 671 E C 0.158 176.827 176.600 0.116 0.000 1.028 671 E CA 0.288 56.728 56.400 0.066 0.000 0.864 671 E CB -0.790 28.923 29.700 0.022 0.000 0.813 671 E HN 0.219 nan 8.360 nan 0.000 0.514 672 N N 2.346 121.095 118.700 0.081 0.000 2.466 672 N HA 0.007 4.741 4.740 -0.010 0.000 0.263 672 N C -0.546 175.018 175.510 0.089 0.000 1.178 672 N CA 0.248 53.353 53.050 0.090 0.000 0.983 672 N CB 0.269 38.789 38.487 0.056 0.000 1.331 672 N HN 0.121 nan 8.380 nan 0.000 0.500 673 K N 0.748 121.224 120.400 0.126 0.000 2.123 673 K HA 0.677 4.991 4.320 -0.010 0.000 0.259 673 K C -0.701 175.893 176.600 -0.011 0.000 0.960 673 K CA -0.744 55.541 56.287 -0.003 0.000 0.872 673 K CB 1.155 33.575 32.500 -0.133 0.000 1.079 673 K HN 0.327 nan 8.250 nan 0.000 0.440 674 A N 3.137 125.893 122.820 -0.106 0.000 2.306 674 A HA 0.625 4.938 4.320 -0.010 0.000 0.330 674 A C -1.332 176.129 177.584 -0.205 0.000 1.146 674 A CA -0.678 51.340 52.037 -0.032 0.000 0.827 674 A CB 0.284 19.277 19.000 -0.011 0.000 1.178 674 A HN 0.658 nan 8.150 nan 0.000 0.490 675 F N 1.654 121.575 119.950 -0.049 0.000 2.451 675 F HA 0.324 4.846 4.527 -0.009 0.000 0.367 675 F C -0.036 175.739 175.800 -0.042 0.000 1.100 675 F CA -0.412 57.551 58.000 -0.061 0.000 1.171 675 F CB 1.639 40.604 39.000 -0.059 0.000 1.405 675 F HN 0.233 nan 8.300 nan 0.000 0.482 676 V N 5.164 125.105 119.914 0.045 0.000 2.439 676 V HA 0.142 4.255 4.120 -0.010 0.000 0.271 676 V C 0.125 176.237 176.094 0.031 0.000 1.040 676 V CA -0.057 62.262 62.300 0.031 0.000 1.002 676 V CB 0.326 32.145 31.823 -0.006 0.000 1.000 676 V HN 0.358 nan 8.190 nan 0.000 0.477 677 L N 3.809 125.048 121.223 0.027 0.000 2.304 677 L HA 0.501 4.835 4.340 -0.010 0.000 0.268 677 L C 1.226 178.093 176.870 -0.005 0.000 1.010 677 L CA 0.540 55.385 54.840 0.007 0.000 0.813 677 L CB 1.706 43.755 42.059 -0.017 0.000 1.315 677 L HN 0.553 nan 8.230 nan 0.000 0.445 678 S N -1.260 114.434 115.700 -0.011 0.000 2.468 678 S HA 0.203 4.667 4.470 -0.010 0.000 0.226 678 S C 0.447 175.039 174.600 -0.012 0.000 1.051 678 S CA 0.692 58.884 58.200 -0.014 0.000 0.943 678 S CB 0.114 63.307 63.200 -0.013 0.000 0.810 678 S HN 0.808 nan 8.310 nan 0.000 0.509 679 S N -0.671 115.020 115.700 -0.015 0.000 2.672 679 S HA 0.337 4.801 4.470 -0.010 0.000 0.271 679 S C 0.748 175.331 174.600 -0.029 0.000 1.171 679 S CA -0.119 58.075 58.200 -0.010 0.000 0.817 679 S CB 0.890 64.088 63.200 -0.003 0.000 1.150 679 S HN 0.557 nan 8.310 nan 0.000 0.478 680 V N -1.166 118.735 119.914 -0.022 0.000 2.913 680 V HA 0.028 4.141 4.120 -0.010 0.000 0.260 680 V C 1.296 177.360 176.094 -0.050 0.000 1.098 680 V CA 1.933 64.205 62.300 -0.046 0.000 1.121 680 V CB -1.114 30.698 31.823 -0.019 0.000 0.714 680 V HN 0.769 nan 8.190 nan 0.000 0.487 681 D N 0.434 120.817 120.400 -0.028 0.000 2.234 681 D HA -0.067 4.567 4.640 -0.010 0.000 0.205 681 D C 2.094 178.379 176.300 -0.025 0.000 0.962 681 D CA 1.018 55.007 54.000 -0.019 0.000 0.855 681 D CB -0.118 40.677 40.800 -0.008 0.000 0.951 681 D HN 0.504 nan 8.370 nan 0.000 0.500 682 E N 0.466 120.644 120.200 -0.036 0.000 2.478 682 E HA -0.032 4.312 4.350 -0.010 0.000 0.198 682 E C 2.195 178.756 176.600 -0.065 0.000 1.046 682 E CA -0.016 56.363 56.400 -0.035 0.000 0.870 682 E CB 0.143 29.826 29.700 -0.028 0.000 0.818 682 E HN 0.394 nan 8.360 nan 0.000 0.527 683 L N 0.449 121.600 121.223 -0.120 0.000 2.007 683 L HA -0.160 4.174 4.340 -0.010 0.000 0.205 683 L C 2.658 179.505 176.870 -0.039 0.000 1.073 683 L CA 1.330 56.026 54.840 -0.241 0.000 0.744 683 L CB -0.405 41.403 42.059 -0.418 0.000 0.898 683 L HN 0.099 nan 8.230 nan 0.000 0.435 684 E N 0.617 120.842 120.200 0.041 0.000 2.114 684 E HA -0.303 4.041 4.350 -0.010 0.000 0.199 684 E C 1.618 178.270 176.600 0.085 0.000 1.008 684 E CA 1.694 58.157 56.400 0.104 0.000 0.810 684 E CB -0.018 29.722 29.700 0.067 0.000 0.739 684 E HN 0.604 nan 8.360 nan 0.000 0.456 685 Q N -0.586 119.243 119.800 0.049 0.000 2.239 685 Q HA 0.022 4.356 4.340 -0.010 0.000 0.219 685 Q C 0.840 176.871 176.000 0.053 0.000 0.901 685 Q CA 0.110 55.941 55.803 0.047 0.000 0.949 685 Q CB 0.742 29.499 28.738 0.031 0.000 1.038 685 Q HN 0.076 nan 8.270 nan 0.000 0.458 686 Q N 0.024 119.864 119.800 0.065 0.000 2.046 686 Q HA 0.172 4.506 4.340 -0.010 0.000 0.226 686 Q C 1.413 177.477 176.000 0.107 0.000 0.755 686 Q CA -0.044 55.800 55.803 0.069 0.000 0.924 686 Q CB 0.394 29.146 28.738 0.025 0.000 1.188 686 Q HN 0.397 nan 8.270 nan 0.000 0.450 687 R N 0.770 121.379 120.500 0.181 0.000 2.103 687 R HA -0.201 4.133 4.340 -0.010 0.000 0.234 687 R C 0.594 176.991 176.300 0.162 0.000 1.132 687 R CA 2.366 58.628 56.100 0.270 0.000 0.925 687 R CB -0.242 30.203 30.300 0.242 0.000 0.842 687 R HN 0.214 nan 8.270 nan 0.000 0.430 688 D N 0.116 120.597 120.400 0.136 0.000 2.133 688 D HA -0.229 4.405 4.640 -0.010 0.000 0.195 688 D C 1.776 178.161 176.300 0.142 0.000 0.997 688 D CA 1.642 55.727 54.000 0.142 0.000 0.840 688 D CB -0.349 40.524 40.800 0.121 0.000 0.947 688 D HN 0.526 nan 8.370 nan 0.000 0.452 689 E N 0.299 120.574 120.200 0.125 0.000 2.051 689 E HA -0.152 4.192 4.350 -0.010 0.000 0.192 689 E C 2.315 179.011 176.600 0.160 0.000 0.991 689 E CA 0.720 57.208 56.400 0.147 0.000 0.799 689 E CB -0.081 29.720 29.700 0.168 0.000 0.748 689 E HN 0.254 nan 8.360 nan 0.000 0.449 690 I N 0.581 121.171 120.570 0.034 0.000 2.202 690 I HA -0.249 3.915 4.170 -0.010 0.000 0.242 690 I C 2.445 178.606 176.117 0.074 0.000 1.091 690 I CA 0.718 61.929 61.300 -0.150 0.000 1.368 690 I CB -0.351 37.460 38.000 -0.314 0.000 1.058 690 I HN 0.060 nan 8.210 nan 0.000 0.410 691 V N 1.400 121.382 119.914 0.114 0.000 2.231 691 V HA -0.340 3.773 4.120 -0.010 0.000 0.248 691 V C 2.710 178.955 176.094 0.252 0.000 1.054 691 V CA 2.541 64.930 62.300 0.148 0.000 1.015 691 V CB -1.216 30.698 31.823 0.152 0.000 0.638 691 V HN 0.615 nan 8.190 nan 0.000 0.444 692 S N -0.474 115.409 115.700 0.303 0.000 2.383 692 S HA -0.319 4.145 4.470 -0.010 0.000 0.229 692 S C 1.966 176.678 174.600 0.186 0.000 1.030 692 S CA 1.974 60.313 58.200 0.232 0.000 1.002 692 S CB -0.916 62.281 63.200 -0.004 0.000 0.829 692 S HN 0.645 nan 8.310 nan 0.000 0.467 693 Y N 2.734 123.105 120.300 0.118 0.000 2.145 693 Y HA -0.031 4.515 4.550 -0.006 0.000 0.286 693 Y C 2.034 178.003 175.900 0.115 0.000 1.145 693 Y CA 1.437 59.621 58.100 0.140 0.000 1.148 693 Y CB -0.443 38.176 38.460 0.266 0.000 0.981 693 Y HN 0.198 nan 8.280 nan 0.000 0.507 694 L N -1.357 119.946 121.223 0.133 0.000 2.046 694 L HA -0.256 4.078 4.340 -0.010 0.000 0.208 694 L C 2.816 179.671 176.870 -0.026 0.000 1.077 694 L CA 1.299 56.149 54.840 0.017 0.000 0.747 694 L CB -1.161 40.930 42.059 0.053 0.000 0.896 694 L HN 0.375 nan 8.230 nan 0.000 0.432 695 c N 0.640 119.275 118.600 0.058 0.000 2.413 695 c HA -0.194 4.370 4.570 -0.010 0.000 0.276 695 c C 2.307 176.424 174.090 0.044 0.000 1.248 695 c CA 1.101 57.485 56.329 0.092 0.000 1.742 695 c CB -0.839 41.838 42.510 0.280 0.000 2.017 695 c HN 0.513 nan 8.230 nan 0.000 0.481 696 D N 0.240 120.636 120.400 -0.007 0.000 2.392 696 D HA -0.015 4.618 4.640 -0.010 0.000 0.228 696 D C 1.715 177.953 176.300 -0.103 0.000 1.003 696 D CA 0.772 54.741 54.000 -0.051 0.000 0.917 696 D CB -0.216 40.539 40.800 -0.076 0.000 0.890 696 D HN 0.553 nan 8.370 nan 0.000 0.532 697 L N -0.323 120.819 121.223 -0.134 0.000 2.529 697 L HA 0.214 4.548 4.340 -0.010 0.000 0.223 697 L C 0.998 177.829 176.870 -0.064 0.000 1.113 697 L CA -0.092 54.668 54.840 -0.132 0.000 0.861 697 L CB 0.221 42.172 42.059 -0.180 0.000 1.012 697 L HN -0.141 nan 8.230 nan 0.000 0.461 698 A N 0.542 123.344 122.820 -0.029 0.000 2.325 698 A HA 0.658 4.972 4.320 -0.010 0.000 0.333 698 A C -2.387 175.211 177.584 0.023 0.000 1.155 698 A CA -1.532 50.505 52.037 0.000 0.000 0.814 698 A CB 0.297 19.309 19.000 0.021 0.000 1.206 698 A HN -0.164 nan 8.150 nan 0.000 0.482 699 P HA 0.084 nan 4.420 nan 0.000 0.269 699 P C 0.068 177.419 177.300 0.085 0.000 1.215 699 P CA 0.155 63.277 63.100 0.037 0.000 0.780 699 P CB 1.145 32.854 31.700 0.015 0.000 0.898 700 E N 1.135 121.394 120.200 0.099 0.000 2.166 700 E HA 0.121 4.465 4.350 -0.010 0.000 0.192 700 E C 0.247 176.976 176.600 0.214 0.000 0.967 700 E CA 0.045 56.545 56.400 0.167 0.000 0.840 700 E CB 0.296 30.075 29.700 0.131 0.000 0.795 700 E HN 0.580 nan 8.360 nan 0.000 0.470 701 A N 1.942 124.832 122.820 0.118 0.000 2.317 701 A HA 0.554 4.868 4.320 -0.010 0.000 0.327 701 A C -2.509 175.071 177.584 -0.006 0.000 1.178 701 A CA -1.468 50.620 52.037 0.085 0.000 0.817 701 A CB 0.749 19.791 19.000 0.069 0.000 1.189 701 A HN 0.008 nan 8.150 nan 0.000 0.489 702 P HA 0.352 nan 4.420 nan 0.000 0.273 702 P C -2.436 174.819 177.300 -0.074 0.000 1.250 702 P CA -0.824 62.193 63.100 -0.138 0.000 0.793 702 P CB -0.325 31.240 31.700 -0.225 0.000 1.011 703 P HA 0.136 nan 4.420 nan 0.000 0.272 703 P C -1.915 175.361 177.300 -0.040 0.000 1.223 703 P CA -1.148 61.923 63.100 -0.047 0.000 0.784 703 P CB -0.649 31.022 31.700 -0.048 0.000 0.923 704 P HA -0.161 nan 4.420 nan 0.000 0.217 704 P C -0.591 176.697 177.300 -0.021 0.000 1.151 704 P CA 1.344 64.434 63.100 -0.017 0.000 0.849 704 P CB -0.408 31.285 31.700 -0.012 0.000 0.787 705 T N 0.000 114.539 114.554 -0.026 0.000 3.816 705 T HA 0.000 4.344 4.350 -0.010 0.000 0.228 705 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 705 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 705 T HN 0.000 nan 8.240 nan 0.000 0.658