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 1u0o_1_C DATA FIRST_RESID 507 DATA SEQUENCE FYcSKLLDLV FLLDGSSMLS EAEFEVLKAF VVGMMERLHI SQKRIRVAVV DATA SEQUENCE EYHDGSRAYL ELKARKRPSE LRRITSQIKY TGSQVASTSE VLKYTLFQIF DATA SEQUENCE GKIDRPEASH ITLLLTASQE PPRMARNLVR YVQGLKKKKV IVIPVGIGPH DATA SEQUENCE ASLKQIRLIE KQAPENKAFL LSGVDELEQR RDEIVSYLcD LAPEAP 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 0.000 175.924 175.800 0.207 0.000 0.967 507 F CA 0.000 58.068 58.000 0.114 0.000 1.383 507 F CB 0.000 39.046 39.000 0.076 0.000 1.145 508 Y N 4.321 124.071 120.300 -0.917 0.000 2.399 508 Y HA 0.514 5.064 4.550 0.000 0.000 0.327 508 Y C -1.396 174.096 175.900 -0.681 0.000 1.111 508 Y CA -1.277 56.498 58.100 -0.542 0.000 1.047 508 Y CB 1.503 39.787 38.460 -0.294 0.000 1.259 508 Y HN 0.966 nan 8.280 nan 0.000 0.434 509 c N 4.330 122.524 118.600 -0.676 0.000 2.281 509 c HA 0.805 5.375 4.570 0.000 0.000 0.325 509 c C -0.409 173.525 174.090 -0.261 0.000 1.282 509 c CA -0.121 56.000 56.329 -0.347 0.000 1.640 509 c CB -0.277 42.185 42.510 -0.081 0.000 2.288 509 c HN 0.776 nan 8.230 nan 0.000 0.507 510 S N 5.370 121.021 115.700 -0.081 0.000 2.389 510 S HA 0.575 5.045 4.470 0.000 0.000 0.201 510 S C -0.518 174.092 174.600 0.016 0.000 1.422 510 S CA -0.390 57.846 58.200 0.058 0.000 1.216 510 S CB -0.125 63.237 63.200 0.269 0.000 1.130 510 S HN 0.870 nan 8.310 nan 0.000 0.465 511 K N 1.974 122.355 120.400 -0.032 0.000 1.884 511 K HA 0.635 4.955 4.320 0.000 0.000 0.250 511 K C -0.826 175.734 176.600 -0.066 0.000 1.009 511 K CA -0.684 55.578 56.287 -0.042 0.000 0.925 511 K CB 0.480 32.952 32.500 -0.046 0.000 1.839 511 K HN 0.476 nan 8.250 nan 0.000 0.735 512 L N 2.688 123.867 121.223 -0.073 0.000 2.504 512 L HA 0.420 4.760 4.340 0.000 0.000 0.249 512 L C -1.158 175.646 176.870 -0.110 0.000 1.120 512 L CA -0.680 54.109 54.840 -0.086 0.000 0.997 512 L CB 0.485 42.496 42.059 -0.080 0.000 1.349 512 L HN 0.226 nan 8.230 nan 0.000 0.439 513 L N 0.921 122.087 121.223 -0.095 0.000 2.346 513 L HA 0.589 4.929 4.340 0.000 0.000 0.274 513 L C -0.713 176.126 176.870 -0.051 0.000 1.007 513 L CA 0.015 54.796 54.840 -0.098 0.000 0.818 513 L CB 1.950 43.958 42.059 -0.086 0.000 1.284 513 L HN 0.101 nan 8.230 nan 0.000 0.424 514 D N 4.167 124.559 120.400 -0.014 0.000 2.472 514 D HA 0.322 4.962 4.640 0.000 0.000 0.234 514 D C -1.070 175.302 176.300 0.119 0.000 1.088 514 D CA 0.030 54.110 54.000 0.133 0.000 0.882 514 D CB 1.057 42.133 40.800 0.458 0.000 1.037 514 D HN 0.344 nan 8.370 nan 0.000 0.520 515 L N 3.400 124.629 121.223 0.010 0.000 2.272 515 L HA 0.431 4.771 4.340 0.000 0.000 0.289 515 L C -1.127 175.655 176.870 -0.146 0.000 1.032 515 L CA -0.601 54.173 54.840 -0.109 0.000 0.810 515 L CB 1.606 43.536 42.059 -0.215 0.000 1.205 515 L HN 0.008 nan 8.230 nan 0.000 0.422 516 V N 6.320 126.147 119.914 -0.144 0.000 2.357 516 V HA 0.389 4.509 4.120 0.000 0.000 0.284 516 V C -0.454 175.548 176.094 -0.153 0.000 1.018 516 V CA -0.355 61.900 62.300 -0.074 0.000 0.841 516 V CB 1.037 32.888 31.823 0.046 0.000 0.991 516 V HN 0.497 nan 8.190 nan 0.000 0.437 517 F N 5.411 125.416 119.950 0.092 0.000 2.411 517 F HA 0.525 5.052 4.527 0.000 0.000 0.355 517 F C 0.223 176.116 175.800 0.154 0.000 1.117 517 F CA -0.433 57.633 58.000 0.110 0.000 1.139 517 F CB 1.051 40.094 39.000 0.072 0.000 1.120 517 F HN 0.195 nan 8.300 nan 0.000 0.493 518 L N 5.683 127.106 121.223 0.333 0.000 2.294 518 L HA 0.392 4.732 4.340 0.000 0.000 0.283 518 L C -1.148 176.023 176.870 0.501 0.000 1.015 518 L CA -0.895 54.157 54.840 0.352 0.000 0.831 518 L CB 1.091 43.244 42.059 0.157 0.000 1.217 518 L HN 0.370 nan 8.230 nan 0.000 0.420 519 L N 3.284 124.807 121.223 0.500 0.000 2.264 519 L HA 0.235 4.575 4.340 0.000 0.000 0.289 519 L C 0.598 177.547 176.870 0.131 0.000 1.044 519 L CA -0.063 54.995 54.840 0.365 0.000 0.807 519 L CB 0.705 42.919 42.059 0.259 0.000 1.192 519 L HN 0.388 nan 8.230 nan 0.000 0.425 520 D N 3.156 123.598 120.400 0.070 0.000 2.479 520 D HA 0.004 4.644 4.640 0.000 0.000 0.253 520 D C 0.906 177.057 176.300 -0.249 0.000 1.278 520 D CA 0.144 53.941 54.000 -0.337 0.000 1.145 520 D CB 0.464 41.281 40.800 0.028 0.000 1.118 520 D HN 0.726 nan 8.370 nan 0.000 0.513 521 G N 2.482 111.042 108.800 -0.400 0.000 3.471 521 G HA2 0.117 4.077 3.960 0.000 0.000 0.254 521 G HA3 0.117 4.077 3.960 0.000 0.000 0.254 521 G C 0.809 175.464 174.900 -0.409 0.000 1.199 521 G CA -0.221 44.671 45.100 -0.347 0.000 1.683 521 G HN 0.400 nan 8.290 nan 0.000 0.625 522 S N -0.563 114.958 115.700 -0.298 0.000 2.607 522 S HA 0.408 4.879 4.470 0.000 0.000 0.272 522 S C 1.604 176.064 174.600 -0.234 0.000 1.166 522 S CA 0.257 58.323 58.200 -0.223 0.000 1.021 522 S CB 1.160 64.290 63.200 -0.117 0.000 1.113 522 S HN 0.440 nan 8.310 nan 0.000 0.531 523 S N -1.192 114.425 115.700 -0.138 0.000 2.556 523 S HA 0.148 4.618 4.470 0.000 0.000 0.216 523 S C 1.169 175.747 174.600 -0.037 0.000 0.970 523 S CA -0.181 57.978 58.200 -0.068 0.000 0.912 523 S CB -0.496 62.677 63.200 -0.044 0.000 0.790 523 S HN 0.471 nan 8.310 nan 0.000 0.504 524 M N 1.709 121.267 119.600 -0.070 0.000 2.722 524 M HA 0.415 4.895 4.480 0.000 0.000 0.238 524 M C -0.433 175.795 176.300 -0.121 0.000 1.098 524 M CA 0.116 55.337 55.300 -0.132 0.000 1.062 524 M CB -0.781 31.750 32.600 -0.114 0.000 1.573 524 M HN 0.348 nan 8.290 nan 0.000 0.531 525 L N -0.182 121.031 121.223 -0.017 0.000 2.409 525 L HA 0.415 4.755 4.340 0.000 0.000 0.272 525 L C -0.053 176.903 176.870 0.143 0.000 0.980 525 L CA -0.871 54.006 54.840 0.063 0.000 0.826 525 L CB 2.030 44.176 42.059 0.144 0.000 1.268 525 L HN 0.052 nan 8.230 nan 0.000 0.407 526 S N 0.257 115.995 115.700 0.063 0.000 2.564 526 S HA 0.060 4.530 4.470 0.000 0.000 0.278 526 S C 0.974 175.499 174.600 -0.125 0.000 1.333 526 S CA -0.434 57.757 58.200 -0.015 0.000 1.048 526 S CB 1.578 64.751 63.200 -0.045 0.000 0.900 526 S HN 0.825 nan 8.310 nan 0.000 0.505 527 E N 2.645 122.469 120.200 -0.626 0.000 2.164 527 E HA -0.323 4.027 4.350 0.000 0.000 0.206 527 E C 2.010 178.421 176.600 -0.314 0.000 1.032 527 E CA 1.740 57.438 56.400 -1.172 0.000 0.832 527 E CB -0.591 28.408 29.700 -1.168 0.000 0.742 527 E HN 0.905 nan 8.360 nan 0.000 0.460 528 A N 0.586 123.295 122.820 -0.185 0.000 1.930 528 A HA -0.201 4.119 4.320 0.000 0.000 0.217 528 A C 1.926 179.511 177.584 0.001 0.000 1.175 528 A CA 1.588 53.583 52.037 -0.070 0.000 0.627 528 A CB -0.432 18.530 19.000 -0.063 0.000 0.815 528 A HN 0.366 nan 8.150 nan 0.000 0.443 529 E N -1.454 118.763 120.200 0.028 0.000 2.150 529 E HA -0.144 4.207 4.350 0.000 0.000 0.193 529 E C 1.691 178.384 176.600 0.156 0.000 0.985 529 E CA 0.931 57.374 56.400 0.073 0.000 0.814 529 E CB -0.235 29.507 29.700 0.070 0.000 0.752 529 E HN 0.651 nan 8.360 nan 0.000 0.466 530 F N 2.595 122.574 119.950 0.048 0.000 2.095 530 F HA -0.203 4.324 4.527 0.000 0.000 0.298 530 F C 2.086 177.918 175.800 0.053 0.000 1.104 530 F CA 1.380 59.447 58.000 0.110 0.000 1.232 530 F CB -0.026 39.160 39.000 0.310 0.000 0.987 530 F HN -0.109 nan 8.300 nan 0.000 0.475 531 E N 0.044 120.267 120.200 0.037 0.000 2.209 531 E HA -0.150 4.200 4.350 0.000 0.000 0.196 531 E C 2.446 178.993 176.600 -0.088 0.000 0.993 531 E CA 1.289 57.638 56.400 -0.086 0.000 0.819 531 E CB -0.650 29.033 29.700 -0.028 0.000 0.745 531 E HN 0.361 nan 8.360 nan 0.000 0.477 532 V N 0.964 120.858 119.914 -0.032 0.000 2.591 532 V HA -0.175 3.945 4.120 0.000 0.000 0.249 532 V C 2.312 178.406 176.094 -0.001 0.000 1.053 532 V CA 0.895 63.189 62.300 -0.009 0.000 1.068 532 V CB -0.433 31.396 31.823 0.010 0.000 0.689 532 V HN 0.134 nan 8.190 nan 0.000 0.462 533 L N 0.515 121.716 121.223 -0.037 0.000 1.988 533 L HA -0.116 4.224 4.340 0.000 0.000 0.207 533 L C 2.495 179.310 176.870 -0.091 0.000 1.071 533 L CA 2.002 56.828 54.840 -0.023 0.000 0.744 533 L CB -0.629 41.398 42.059 -0.053 0.000 0.893 533 L HN 0.160 nan 8.230 nan 0.000 0.433 534 K N -0.185 120.030 120.400 -0.308 0.000 2.059 534 K HA -0.233 4.087 4.320 0.000 0.000 0.212 534 K C 2.094 178.573 176.600 -0.202 0.000 1.050 534 K CA 1.666 57.754 56.287 -0.332 0.000 0.927 534 K CB -0.674 31.576 32.500 -0.417 0.000 0.714 534 K HN 0.512 nan 8.250 nan 0.000 0.447 535 A N 1.511 124.256 122.820 -0.125 0.000 1.873 535 A HA -0.229 4.091 4.320 0.000 0.000 0.218 535 A C 2.074 179.627 177.584 -0.051 0.000 1.193 535 A CA 1.705 53.697 52.037 -0.075 0.000 0.629 535 A CB -0.870 18.114 19.000 -0.027 0.000 0.826 535 A HN 0.411 nan 8.150 nan 0.000 0.447 536 F N 0.853 120.732 119.950 -0.118 0.000 2.126 536 F HA -0.168 4.359 4.527 0.000 0.000 0.299 536 F C 2.207 177.919 175.800 -0.146 0.000 1.096 536 F CA 1.927 59.870 58.000 -0.095 0.000 1.255 536 F CB -0.577 38.387 39.000 -0.060 0.000 0.997 536 F HN 0.020 nan 8.300 nan 0.000 0.479 537 V N -0.040 119.614 119.914 -0.435 0.000 2.332 537 V HA -0.313 3.807 4.120 0.000 0.000 0.248 537 V C 2.403 178.086 176.094 -0.686 0.000 1.055 537 V CA 1.804 63.656 62.300 -0.747 0.000 1.038 537 V CB -0.772 30.695 31.823 -0.592 0.000 0.651 537 V HN 0.322 nan 8.190 nan 0.000 0.450 538 V N 0.701 120.367 119.914 -0.414 0.000 2.548 538 V HA -0.094 4.026 4.120 0.000 0.000 0.249 538 V C 2.594 178.548 176.094 -0.234 0.000 1.055 538 V CA 1.870 63.998 62.300 -0.287 0.000 1.065 538 V CB -1.354 30.358 31.823 -0.185 0.000 0.681 538 V HN 0.591 nan 8.190 nan 0.000 0.462 539 G N -0.753 107.905 108.800 -0.238 0.000 2.408 539 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 539 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 539 G C 1.633 176.430 174.900 -0.171 0.000 1.150 539 G CA 0.946 45.953 45.100 -0.155 0.000 0.776 539 G HN 0.445 nan 8.290 nan 0.000 0.542 540 M N -0.237 119.164 119.600 -0.331 0.000 2.319 540 M HA 0.240 4.720 4.480 0.000 0.000 0.265 540 M C 2.393 178.635 176.300 -0.097 0.000 1.068 540 M CA 0.884 56.053 55.300 -0.219 0.000 1.118 540 M CB -0.051 32.351 32.600 -0.330 0.000 1.395 540 M HN 0.185 nan 8.290 nan 0.000 0.435 541 M N -0.710 118.797 119.600 -0.154 0.000 2.319 541 M HA -0.146 4.334 4.480 0.000 0.000 0.265 541 M C 1.241 177.527 176.300 -0.024 0.000 1.068 541 M CA 1.354 56.608 55.300 -0.077 0.000 1.118 541 M CB -0.152 32.369 32.600 -0.132 0.000 1.395 541 M HN 0.215 nan 8.290 nan 0.000 0.435 542 E N -0.203 119.991 120.200 -0.009 0.000 2.435 542 E HA -0.043 4.307 4.350 0.000 0.000 0.195 542 E C 1.258 177.965 176.600 0.177 0.000 1.029 542 E CA 0.312 56.759 56.400 0.078 0.000 0.865 542 E CB 0.276 30.009 29.700 0.055 0.000 0.833 542 E HN 0.276 nan 8.360 nan 0.000 0.510 543 R N 0.125 120.652 120.500 0.045 0.000 2.393 543 R HA 0.273 4.613 4.340 0.000 0.000 0.244 543 R C -0.060 175.951 176.300 -0.482 0.000 0.920 543 R CA 0.016 56.095 56.100 -0.035 0.000 1.076 543 R CB 0.050 30.426 30.300 0.126 0.000 1.119 543 R HN 0.078 nan 8.270 nan 0.000 0.524 544 L N 0.080 121.081 121.223 -0.370 0.000 2.346 544 L HA 0.353 4.694 4.340 0.000 0.000 0.276 544 L C 0.356 177.058 176.870 -0.280 0.000 1.006 544 L CA -0.686 53.951 54.840 -0.337 0.000 0.817 544 L CB 2.163 44.176 42.059 -0.077 0.000 1.272 544 L HN 0.105 nan 8.230 nan 0.000 0.421 545 H N 3.938 122.793 119.070 -0.358 0.000 2.982 545 H HA 0.298 4.854 4.556 0.000 0.000 0.261 545 H C -0.529 174.783 175.328 -0.026 0.000 1.603 545 H CA -1.033 54.971 56.048 -0.072 0.000 1.398 545 H CB 0.269 30.035 29.762 0.006 0.000 1.693 545 H HN 0.403 nan 8.280 nan 0.000 0.535 546 I N 3.549 124.196 120.570 0.128 0.000 2.505 546 I HA -0.009 4.161 4.170 0.000 0.000 0.287 546 I C 0.251 176.380 176.117 0.019 0.000 1.104 546 I CA 0.826 62.153 61.300 0.045 0.000 1.387 546 I CB 0.849 38.884 38.000 0.058 0.000 1.404 546 I HN 0.411 nan 8.210 nan 0.000 0.528 547 S N 4.176 119.837 115.700 -0.065 0.000 2.552 547 S HA 0.288 4.758 4.470 0.000 0.000 0.272 547 S C 0.196 174.752 174.600 -0.074 0.000 1.150 547 S CA -0.623 57.528 58.200 -0.082 0.000 0.849 547 S CB 1.480 64.562 63.200 -0.197 0.000 1.113 547 S HN 0.495 nan 8.310 nan 0.000 0.458 548 Q N 1.633 121.406 119.800 -0.045 0.000 2.291 548 Q HA 0.172 4.512 4.340 0.000 0.000 0.206 548 Q C 1.307 177.279 176.000 -0.046 0.000 0.976 548 Q CA 1.686 57.469 55.803 -0.034 0.000 0.875 548 Q CB 0.029 28.756 28.738 -0.018 0.000 0.927 548 Q HN 0.646 nan 8.270 nan 0.000 0.450 549 K N -1.358 119.000 120.400 -0.070 0.000 2.354 549 K HA 0.122 4.442 4.320 0.000 0.000 0.194 549 K C 1.083 177.617 176.600 -0.110 0.000 1.038 549 K CA -0.080 56.164 56.287 -0.072 0.000 1.052 549 K CB 0.627 33.091 32.500 -0.059 0.000 0.861 549 K HN -0.057 nan 8.250 nan 0.000 0.535 550 R N 0.426 120.824 120.500 -0.171 0.000 1.747 550 R HA 0.309 4.649 4.340 0.000 0.000 0.136 550 R C 0.248 176.465 176.300 -0.138 0.000 2.116 550 R CA 0.033 56.008 56.100 -0.209 0.000 1.739 550 R CB -0.452 29.572 30.300 -0.461 0.000 1.333 550 R HN -0.119 nan 8.270 nan 0.000 0.480 551 I N 2.309 122.795 120.570 -0.139 0.000 2.321 551 I HA 0.320 4.491 4.170 0.000 0.000 0.291 551 I C -0.096 175.998 176.117 -0.038 0.000 0.998 551 I CA -0.033 61.224 61.300 -0.072 0.000 1.227 551 I CB 1.281 39.247 38.000 -0.057 0.000 1.368 551 I HN 0.006 nan 8.210 nan 0.000 0.466 552 R N 5.064 125.554 120.500 -0.017 0.000 2.445 552 R HA 0.820 5.160 4.340 0.000 0.000 0.308 552 R C -1.246 175.069 176.300 0.025 0.000 0.961 552 R CA -0.882 55.220 56.100 0.003 0.000 0.862 552 R CB 2.246 32.545 30.300 -0.001 0.000 1.144 552 R HN 0.326 nan 8.270 nan 0.000 0.447 553 V N 1.467 121.413 119.914 0.055 0.000 2.769 553 V HA 0.723 4.843 4.120 0.000 0.000 0.312 553 V C -0.390 175.765 176.094 0.102 0.000 1.061 553 V CA -0.883 61.480 62.300 0.105 0.000 0.931 553 V CB 1.939 33.910 31.823 0.246 0.000 1.010 553 V HN 0.929 nan 8.190 nan 0.000 0.433 554 A N 3.136 126.022 122.820 0.110 0.000 2.374 554 A HA 0.926 5.246 4.320 0.000 0.000 0.317 554 A C -1.171 176.542 177.584 0.216 0.000 1.094 554 A CA -0.620 51.480 52.037 0.104 0.000 0.765 554 A CB 1.934 20.937 19.000 0.006 0.000 1.268 554 A HN 0.723 nan 8.150 nan 0.000 0.438 555 V N 2.356 122.403 119.914 0.221 0.000 2.482 555 V HA 0.480 4.600 4.120 0.000 0.000 0.295 555 V C -0.725 175.550 176.094 0.301 0.000 1.026 555 V CA -0.426 62.035 62.300 0.269 0.000 0.856 555 V CB 1.427 33.359 31.823 0.182 0.000 1.001 555 V HN 0.700 nan 8.190 nan 0.000 0.424 556 V N 3.631 123.736 119.914 0.319 0.000 2.604 556 V HA 0.520 4.640 4.120 0.000 0.000 0.305 556 V C -0.118 176.201 176.094 0.375 0.000 1.043 556 V CA -0.695 61.812 62.300 0.344 0.000 0.888 556 V CB 2.094 34.104 31.823 0.311 0.000 0.995 556 V HN 0.894 nan 8.190 nan 0.000 0.429 557 E N 4.044 124.484 120.200 0.399 0.000 2.134 557 E HA 0.415 4.765 4.350 0.000 0.000 0.278 557 E C -1.733 174.995 176.600 0.214 0.000 0.959 557 E CA -0.488 56.118 56.400 0.344 0.000 0.783 557 E CB 1.375 31.331 29.700 0.427 0.000 1.095 557 E HN 0.717 nan 8.360 nan 0.000 0.399 558 Y N 3.446 123.764 120.300 0.030 0.000 2.509 558 Y HA 0.495 5.045 4.550 0.000 0.000 0.341 558 Y C 0.228 176.041 175.900 -0.144 0.000 1.038 558 Y CA -0.637 57.328 58.100 -0.226 0.000 1.089 558 Y CB 0.957 39.337 38.460 -0.133 0.000 1.241 558 Y HN 0.467 nan 8.280 nan 0.000 0.468 559 H N 1.439 120.529 119.070 0.034 0.000 5.322 559 H HA 0.209 4.765 4.556 0.000 0.000 0.096 559 H C -0.289 175.084 175.328 0.074 0.000 1.316 559 H CA 0.374 56.396 56.048 -0.044 0.000 0.255 559 H CB -0.561 29.146 29.762 -0.091 0.000 1.685 559 H HN 0.604 nan 8.280 nan 0.000 0.125 560 D N 0.772 121.285 120.400 0.188 0.000 2.367 560 D HA 0.260 4.901 4.640 0.000 0.000 0.207 560 D C 1.054 177.369 176.300 0.025 0.000 1.034 560 D CA 0.528 54.592 54.000 0.106 0.000 0.861 560 D CB 0.514 41.379 40.800 0.108 0.000 0.943 560 D HN 0.524 nan 8.370 nan 0.000 0.515 561 G N -1.178 107.570 108.800 -0.085 0.000 3.015 561 G HA2 0.567 4.527 3.960 0.000 0.000 0.281 561 G HA3 0.567 4.527 3.960 0.000 0.000 0.281 561 G C -1.155 173.370 174.900 -0.624 0.000 1.386 561 G CA -0.866 44.096 45.100 -0.230 0.000 0.959 561 G HN 0.022 nan 8.290 nan 0.000 0.522 562 S N -0.250 115.149 115.700 -0.503 0.000 2.502 562 S HA 0.588 5.058 4.470 0.000 0.000 0.304 562 S C -0.471 173.923 174.600 -0.344 0.000 1.097 562 S CA -0.681 57.207 58.200 -0.520 0.000 1.045 562 S CB 1.729 64.435 63.200 -0.824 0.000 1.019 562 S HN 0.399 nan 8.310 nan 0.000 0.481 563 R N 2.323 122.752 120.500 -0.119 0.000 2.288 563 R HA 0.556 4.896 4.340 0.000 0.000 0.326 563 R C -0.857 175.453 176.300 0.018 0.000 0.959 563 R CA -0.436 55.644 56.100 -0.033 0.000 0.834 563 R CB 1.304 31.707 30.300 0.172 0.000 1.157 563 R HN 0.734 nan 8.270 nan 0.000 0.470 564 A N 4.377 127.154 122.820 -0.071 0.000 2.253 564 A HA 0.314 4.634 4.320 0.000 0.000 0.316 564 A C -0.469 177.108 177.584 -0.012 0.000 1.327 564 A CA -0.423 51.664 52.037 0.083 0.000 0.917 564 A CB 0.192 19.288 19.000 0.159 0.000 1.162 564 A HN 0.770 nan 8.150 nan 0.000 0.535 565 Y N 1.800 122.155 120.300 0.092 0.000 2.462 565 Y HA 0.401 4.951 4.550 0.000 0.000 0.261 565 Y C -0.107 175.828 175.900 0.058 0.000 1.146 565 Y CA 0.087 58.229 58.100 0.070 0.000 1.283 565 Y CB 0.469 38.970 38.460 0.067 0.000 1.090 565 Y HN 0.476 nan 8.280 nan 0.000 0.526 566 L N 0.048 121.391 121.223 0.200 0.000 2.526 566 L HA 0.329 4.669 4.340 0.000 0.000 0.263 566 L C -0.873 176.053 176.870 0.093 0.000 0.943 566 L CA -1.033 53.885 54.840 0.131 0.000 0.859 566 L CB 2.204 44.343 42.059 0.132 0.000 1.313 566 L HN -0.057 nan 8.230 nan 0.000 0.406 567 E N 3.032 123.262 120.200 0.051 0.000 2.222 567 E HA 0.431 4.781 4.350 0.000 0.000 0.267 567 E C 0.462 177.058 176.600 -0.007 0.000 0.963 567 E CA -0.782 55.623 56.400 0.008 0.000 0.837 567 E CB 2.043 31.740 29.700 -0.004 0.000 1.183 567 E HN 0.471 nan 8.360 nan 0.000 0.403 568 L N 0.764 121.957 121.223 -0.051 0.000 2.012 568 L HA -0.140 4.200 4.340 0.000 0.000 0.210 568 L C 0.837 177.694 176.870 -0.022 0.000 1.073 568 L CA 1.228 56.042 54.840 -0.044 0.000 0.748 568 L CB -0.417 41.587 42.059 -0.091 0.000 0.891 568 L HN 0.266 nan 8.230 nan 0.000 0.431 569 K N 1.470 121.853 120.400 -0.028 0.000 2.316 569 K HA 0.566 4.886 4.320 0.000 0.000 0.289 569 K C -0.482 176.114 176.600 -0.006 0.000 1.070 569 K CA 0.144 56.422 56.287 -0.016 0.000 0.928 569 K CB 1.318 33.806 32.500 -0.020 0.000 1.039 569 K HN 0.138 nan 8.250 nan 0.000 0.480 570 A N 2.792 125.612 122.820 0.001 0.000 2.604 570 A HA 0.393 4.713 4.320 0.000 0.000 0.295 570 A C 0.230 177.820 177.584 0.009 0.000 1.067 570 A CA -0.922 51.120 52.037 0.008 0.000 0.683 570 A CB 1.151 20.161 19.000 0.016 0.000 1.281 570 A HN 0.796 nan 8.150 nan 0.000 0.407 571 R N 0.731 121.238 120.500 0.011 0.000 2.307 571 R HA 0.259 4.599 4.340 0.000 0.000 0.200 571 R C 0.083 176.392 176.300 0.015 0.000 0.893 571 R CA -0.193 55.913 56.100 0.011 0.000 1.042 571 R CB -0.064 30.241 30.300 0.009 0.000 1.059 571 R HN 0.505 nan 8.270 nan 0.000 0.530 572 K N 2.167 122.578 120.400 0.017 0.000 2.494 572 K HA 0.025 4.345 4.320 0.000 0.000 0.273 572 K C -0.048 176.565 176.600 0.021 0.000 0.970 572 K CA 0.201 56.499 56.287 0.019 0.000 0.963 572 K CB 0.555 33.069 32.500 0.022 0.000 0.913 572 K HN 0.092 nan 8.250 nan 0.000 0.502 573 R N 2.229 122.741 120.500 0.021 0.000 2.643 573 R HA -0.015 4.325 4.340 0.000 0.000 0.270 573 R C -1.654 174.662 176.300 0.027 0.000 1.061 573 R CA -1.404 54.711 56.100 0.024 0.000 1.107 573 R CB 0.151 30.464 30.300 0.022 0.000 0.999 573 R HN 0.394 nan 8.270 nan 0.000 0.460 574 P HA -0.222 nan 4.420 nan 0.000 0.218 574 P C 0.965 178.279 177.300 0.024 0.000 1.146 574 P CA 1.475 64.597 63.100 0.037 0.000 0.813 574 P CB 0.232 31.968 31.700 0.059 0.000 0.778 575 S N -1.206 114.506 115.700 0.020 0.000 2.414 575 S HA -0.111 4.359 4.470 0.000 0.000 0.227 575 S C 2.049 176.653 174.600 0.006 0.000 1.022 575 S CA 0.707 58.913 58.200 0.010 0.000 0.958 575 S CB -0.902 62.303 63.200 0.010 0.000 0.797 575 S HN 0.166 nan 8.310 nan 0.000 0.493 576 E N 1.024 121.231 120.200 0.012 0.000 2.152 576 E HA 0.009 4.360 4.350 0.000 0.000 0.192 576 E C 1.919 178.527 176.600 0.014 0.000 0.983 576 E CA 0.804 57.211 56.400 0.013 0.000 0.818 576 E CB -0.171 29.539 29.700 0.017 0.000 0.758 576 E HN 0.572 nan 8.360 nan 0.000 0.467 577 L N -0.007 121.225 121.223 0.014 0.000 2.131 577 L HA -0.048 4.292 4.340 0.000 0.000 0.206 577 L C 2.627 179.492 176.870 -0.008 0.000 1.087 577 L CA 0.780 55.629 54.840 0.014 0.000 0.767 577 L CB -0.228 41.844 42.059 0.022 0.000 0.917 577 L HN 0.032 nan 8.230 nan 0.000 0.441 578 R N -0.473 120.015 120.500 -0.020 0.000 2.148 578 R HA -0.097 4.243 4.340 0.000 0.000 0.227 578 R C 2.363 178.632 176.300 -0.050 0.000 1.103 578 R CA 0.730 56.799 56.100 -0.051 0.000 0.983 578 R CB -0.131 30.142 30.300 -0.045 0.000 0.874 578 R HN 0.289 nan 8.270 nan 0.000 0.451 579 R N 0.640 121.125 120.500 -0.025 0.000 2.073 579 R HA -0.008 4.332 4.340 0.000 0.000 0.229 579 R C 2.144 178.433 176.300 -0.018 0.000 1.120 579 R CA 1.109 57.196 56.100 -0.020 0.000 0.967 579 R CB -0.100 30.197 30.300 -0.005 0.000 0.862 579 R HN 0.161 nan 8.270 nan 0.000 0.436 580 I N 0.199 120.769 120.570 0.001 0.000 2.454 580 I HA -0.246 3.924 4.170 0.000 0.000 0.254 580 I C 2.514 178.623 176.117 -0.013 0.000 1.156 580 I CA 1.599 62.915 61.300 0.027 0.000 1.433 580 I CB -0.282 37.758 38.000 0.067 0.000 1.082 580 I HN 0.332 nan 8.210 nan 0.000 0.432 581 T N -1.943 112.574 114.554 -0.062 0.000 2.978 581 T HA -0.081 4.270 4.350 0.000 0.000 0.262 581 T C 2.030 176.617 174.700 -0.187 0.000 1.063 581 T CA 1.019 63.034 62.100 -0.141 0.000 1.140 581 T CB -0.345 68.424 68.868 -0.165 0.000 0.886 581 T HN 0.399 nan 8.240 nan 0.000 0.470 582 S N 1.030 116.646 115.700 -0.140 0.000 2.474 582 S HA -0.033 4.437 4.470 0.000 0.000 0.235 582 S C 1.808 176.341 174.600 -0.112 0.000 0.997 582 S CA 0.475 58.594 58.200 -0.135 0.000 0.949 582 S CB -0.539 62.605 63.200 -0.094 0.000 0.766 582 S HN 0.741 nan 8.310 nan 0.000 0.517 583 Q N 0.181 119.927 119.800 -0.091 0.000 2.247 583 Q HA 0.400 4.740 4.340 0.000 0.000 0.204 583 Q C -0.386 175.573 176.000 -0.068 0.000 0.872 583 Q CA -0.284 55.490 55.803 -0.047 0.000 0.951 583 Q CB 0.167 28.904 28.738 -0.002 0.000 1.099 583 Q HN 0.569 nan 8.270 nan 0.000 0.501 584 I N 3.733 124.175 120.570 -0.214 0.000 2.948 584 I HA -0.131 4.039 4.170 0.000 0.000 0.284 584 I C 0.759 176.846 176.117 -0.051 0.000 1.181 584 I CA 0.363 61.394 61.300 -0.449 0.000 1.372 584 I CB -0.141 37.464 38.000 -0.659 0.000 1.443 584 I HN 0.108 nan 8.210 nan 0.000 0.554 585 K N 7.788 128.232 120.400 0.074 0.000 2.550 585 K HA -0.135 4.185 4.320 0.000 0.000 0.280 585 K C -0.697 176.063 176.600 0.265 0.000 0.987 585 K CA 0.049 56.461 56.287 0.209 0.000 1.048 585 K CB 0.460 33.087 32.500 0.211 0.000 0.879 585 K HN 0.471 nan 8.250 nan 0.000 0.491 586 Y N 3.507 123.864 120.300 0.096 0.000 2.316 586 Y HA 0.088 4.638 4.550 0.000 0.000 0.331 586 Y C 0.694 176.466 175.900 -0.213 0.000 1.083 586 Y CA 0.656 58.647 58.100 -0.181 0.000 1.206 586 Y CB 1.246 39.656 38.460 -0.084 0.000 1.195 586 Y HN 0.816 nan 8.280 nan 0.000 0.497 587 T N 0.385 114.363 114.554 -0.959 0.000 3.087 587 T HA 0.188 4.538 4.350 0.000 0.000 0.283 587 T C 1.260 175.468 174.700 -0.821 0.000 0.956 587 T CA 0.131 61.845 62.100 -0.644 0.000 0.894 587 T CB -0.244 68.364 68.868 -0.433 0.000 1.160 587 T HN 1.104 nan 8.240 nan 0.000 0.532 588 G N 3.342 111.216 108.800 -1.542 0.000 2.483 588 G HA2 -0.279 3.682 3.960 0.000 0.000 0.309 588 G HA3 -0.279 3.682 3.960 0.000 0.000 0.309 588 G C 0.398 175.050 174.900 -0.413 0.000 0.908 588 G CA 0.576 45.129 45.100 -0.913 0.000 0.943 588 G HN 1.469 nan 8.290 nan 0.000 0.511 589 S N -1.533 113.928 115.700 -0.397 0.000 2.536 589 S HA -0.041 4.429 4.470 0.000 0.000 0.294 589 S C 1.497 176.014 174.600 -0.139 0.000 1.289 589 S CA 1.181 59.239 58.200 -0.237 0.000 1.035 589 S CB 0.603 63.703 63.200 -0.166 0.000 0.783 589 S HN 0.568 nan 8.310 nan 0.000 0.497 590 Q N 1.483 121.230 119.800 -0.088 0.000 2.002 590 Q HA 0.072 4.413 4.340 0.000 0.000 0.204 590 Q C 0.718 176.704 176.000 -0.023 0.000 0.988 590 Q CA 1.545 57.322 55.803 -0.045 0.000 0.843 590 Q CB -0.575 28.147 28.738 -0.026 0.000 0.908 590 Q HN 0.656 nan 8.270 nan 0.000 0.420 591 V N -0.931 118.982 119.914 -0.002 0.000 2.975 591 V HA 0.782 4.903 4.120 0.000 0.000 0.318 591 V C -0.588 175.529 176.094 0.039 0.000 1.077 591 V CA -0.569 61.749 62.300 0.029 0.000 1.000 591 V CB 1.774 33.627 31.823 0.050 0.000 1.066 591 V HN 0.246 nan 8.190 nan 0.000 0.452 592 A N 1.301 124.161 122.820 0.068 0.000 3.158 592 A HA 0.506 4.827 4.320 0.000 0.000 0.302 592 A C -0.156 177.587 177.584 0.266 0.000 1.162 592 A CA -0.203 51.887 52.037 0.089 0.000 0.824 592 A CB 0.769 19.712 19.000 -0.094 0.000 1.322 592 A HN 0.721 nan 8.150 nan 0.000 0.510 593 S N 1.356 117.208 115.700 0.254 0.000 2.481 593 S HA 0.248 4.718 4.470 0.000 0.000 0.282 593 S C 1.700 176.414 174.600 0.190 0.000 1.243 593 S CA 0.650 58.972 58.200 0.204 0.000 1.078 593 S CB 0.163 63.442 63.200 0.132 0.000 0.916 593 S HN 1.142 nan 8.310 nan 0.000 0.495 594 T N 2.332 116.975 114.554 0.149 0.000 2.857 594 T HA -0.117 4.233 4.350 0.000 0.000 0.266 594 T C 2.128 176.826 174.700 -0.004 0.000 1.048 594 T CA 1.205 63.312 62.100 0.013 0.000 1.139 594 T CB -0.820 68.092 68.868 0.074 0.000 0.874 594 T HN 0.728 nan 8.240 nan 0.000 0.455 595 S N 1.784 117.537 115.700 0.089 0.000 2.368 595 S HA -0.151 4.319 4.470 0.000 0.000 0.225 595 S C 2.067 176.743 174.600 0.127 0.000 1.030 595 S CA 1.331 59.640 58.200 0.182 0.000 0.999 595 S CB -0.622 62.726 63.200 0.246 0.000 0.844 595 S HN 0.501 nan 8.310 nan 0.000 0.459 596 E N 1.105 121.341 120.200 0.060 0.000 2.077 596 E HA -0.057 4.293 4.350 0.000 0.000 0.193 596 E C 1.921 178.476 176.600 -0.075 0.000 0.989 596 E CA 1.171 57.559 56.400 -0.019 0.000 0.800 596 E CB -0.640 29.073 29.700 0.023 0.000 0.746 596 E HN 0.363 nan 8.360 nan 0.000 0.452 597 V N 0.085 119.928 119.914 -0.118 0.000 3.141 597 V HA -0.043 4.077 4.120 0.000 0.000 0.265 597 V C 1.704 177.753 176.094 -0.076 0.000 1.126 597 V CA 0.872 63.085 62.300 -0.144 0.000 1.141 597 V CB -0.197 31.331 31.823 -0.492 0.000 0.743 597 V HN 0.297 nan 8.190 nan 0.000 0.492 598 L N -0.337 120.832 121.223 -0.090 0.000 2.209 598 L HA -0.000 4.340 4.340 0.000 0.000 0.207 598 L C 2.449 179.263 176.870 -0.092 0.000 1.094 598 L CA 1.452 56.267 54.840 -0.043 0.000 0.790 598 L CB -0.449 41.627 42.059 0.029 0.000 0.932 598 L HN 0.264 nan 8.230 nan 0.000 0.447 599 K N -0.401 119.838 120.400 -0.268 0.000 2.155 599 K HA -0.232 4.088 4.320 0.000 0.000 0.203 599 K C 2.262 178.917 176.600 0.092 0.000 1.052 599 K CA 1.178 57.282 56.287 -0.305 0.000 0.948 599 K CB -0.099 31.978 32.500 -0.706 0.000 0.728 599 K HN 0.106 nan 8.250 nan 0.000 0.448 600 Y N 1.983 122.244 120.300 -0.065 0.000 2.089 600 Y HA -0.224 4.326 4.550 0.000 0.000 0.282 600 Y C 2.130 178.036 175.900 0.011 0.000 1.139 600 Y CA 2.344 60.439 58.100 -0.010 0.000 1.123 600 Y CB -0.785 37.649 38.460 -0.044 0.000 0.980 600 Y HN 0.047 nan 8.280 nan 0.000 0.493 601 T N 1.705 116.222 114.554 -0.061 0.000 2.635 601 T HA -0.255 4.095 4.350 0.000 0.000 0.267 601 T C 1.828 176.492 174.700 -0.061 0.000 1.040 601 T CA 1.755 63.795 62.100 -0.101 0.000 1.156 601 T CB -0.909 67.989 68.868 0.049 0.000 0.863 601 T HN 0.337 nan 8.240 nan 0.000 0.430 602 L N 0.574 121.741 121.223 -0.092 0.000 1.989 602 L HA 0.002 4.342 4.340 0.000 0.000 0.211 602 L C 1.766 178.396 176.870 -0.401 0.000 1.071 602 L CA 1.837 56.516 54.840 -0.269 0.000 0.749 602 L CB -0.933 40.851 42.059 -0.459 0.000 0.890 602 L HN 0.245 nan 8.230 nan 0.000 0.431 603 F N -1.364 118.531 119.950 -0.091 0.000 2.797 603 F HA 0.088 4.615 4.527 0.001 0.000 0.302 603 F C 2.026 177.741 175.800 -0.141 0.000 1.130 603 F CA 0.074 58.021 58.000 -0.088 0.000 1.387 603 F CB -0.064 38.898 39.000 -0.065 0.000 1.107 603 F HN 0.206 nan 8.300 nan 0.000 0.577 604 Q N -0.288 119.423 119.800 -0.148 0.000 2.435 604 Q HA 0.233 4.573 4.340 0.000 0.000 0.180 604 Q C 2.399 178.201 176.000 -0.331 0.000 0.699 604 Q CA 0.230 55.858 55.803 -0.290 0.000 0.805 604 Q CB -0.535 27.793 28.738 -0.683 0.000 1.157 604 Q HN 0.266 nan 8.270 nan 0.000 0.570 605 I N 0.836 121.105 120.570 -0.501 0.000 2.113 605 I HA -0.272 3.898 4.170 0.000 0.000 0.242 605 I C 1.174 176.946 176.117 -0.577 0.000 1.057 605 I CA 1.732 62.694 61.300 -0.564 0.000 1.314 605 I CB -0.201 37.369 38.000 -0.717 0.000 1.022 605 I HN 0.052 nan 8.210 nan 0.000 0.408 606 F N 0.705 120.532 119.950 -0.206 0.000 2.750 606 F HA 0.306 4.833 4.527 0.000 0.000 0.297 606 F C 1.848 177.526 175.800 -0.204 0.000 1.138 606 F CA -0.132 57.741 58.000 -0.213 0.000 1.346 606 F CB -0.557 38.290 39.000 -0.255 0.000 0.965 606 F HN -0.100 nan 8.300 nan 0.000 0.514 607 G N 0.410 109.180 108.800 -0.050 0.000 2.513 607 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 607 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 607 G C 0.896 175.780 174.900 -0.028 0.000 1.160 607 G CA 0.706 45.783 45.100 -0.038 0.000 0.767 607 G HN 0.227 nan 8.290 nan 0.000 0.571 608 K N -0.707 119.679 120.400 -0.023 0.000 2.328 608 K HA 0.550 4.870 4.320 0.000 0.000 0.246 608 K C -1.508 175.087 176.600 -0.007 0.000 0.955 608 K CA -0.915 55.361 56.287 -0.018 0.000 0.817 608 K CB 2.364 34.855 32.500 -0.014 0.000 1.208 608 K HN -0.055 nan 8.250 nan 0.000 0.432 609 I N 2.694 123.253 120.570 -0.019 0.000 2.479 609 I HA 0.005 4.175 4.170 0.000 0.000 0.279 609 I C 0.986 177.121 176.117 0.030 0.000 1.102 609 I CA -0.137 61.154 61.300 -0.015 0.000 1.196 609 I CB 0.548 38.490 38.000 -0.097 0.000 1.427 609 I HN 0.595 nan 8.210 nan 0.000 0.503 610 D N 3.942 124.370 120.400 0.046 0.000 2.371 610 D HA -0.114 4.526 4.640 0.000 0.000 0.221 610 D C 0.655 176.992 176.300 0.063 0.000 0.986 610 D CA 0.474 54.499 54.000 0.041 0.000 0.899 610 D CB 0.356 41.171 40.800 0.025 0.000 0.902 610 D HN 0.354 nan 8.370 nan 0.000 0.530 611 R N 1.194 121.765 120.500 0.119 0.000 2.868 611 R HA 0.197 4.537 4.340 0.000 0.000 0.289 611 R C -1.796 174.593 176.300 0.149 0.000 1.443 611 R CA -1.267 54.904 56.100 0.118 0.000 1.651 611 R CB 1.300 31.673 30.300 0.121 0.000 1.242 611 R HN 0.128 nan 8.270 nan 0.000 0.621 612 P HA -0.203 nan 4.420 nan 0.000 0.221 612 P C 0.800 178.129 177.300 0.048 0.000 1.145 612 P CA 1.296 64.451 63.100 0.091 0.000 0.795 612 P CB 0.397 32.125 31.700 0.046 0.000 0.775 613 E N 0.094 120.305 120.200 0.017 0.000 2.481 613 E HA 0.125 4.475 4.350 0.000 0.000 0.195 613 E C 0.644 177.210 176.600 -0.057 0.000 1.047 613 E CA 0.031 56.421 56.400 -0.016 0.000 0.867 613 E CB -0.287 29.404 29.700 -0.015 0.000 0.858 613 E HN 0.104 nan 8.360 nan 0.000 0.513 614 A N 0.715 123.480 122.820 -0.091 0.000 2.311 614 A HA 0.590 4.910 4.320 0.000 0.000 0.334 614 A C -0.046 177.252 177.584 -0.476 0.000 1.139 614 A CA -0.587 51.325 52.037 -0.207 0.000 0.830 614 A CB 1.345 20.246 19.000 -0.165 0.000 1.234 614 A HN 0.098 nan 8.150 nan 0.000 0.483 615 S N 0.382 115.819 115.700 -0.439 0.000 2.645 615 S HA 0.480 4.950 4.470 0.000 0.000 0.266 615 S C -0.644 173.490 174.600 -0.777 0.000 1.258 615 S CA -0.307 57.589 58.200 -0.507 0.000 0.990 615 S CB 0.120 63.170 63.200 -0.250 0.000 0.967 615 S HN 0.641 nan 8.310 nan 0.000 0.556 616 H N 0.868 119.860 119.070 -0.130 0.000 3.078 616 H HA 0.441 4.998 4.556 0.000 0.000 0.319 616 H C -1.069 174.161 175.328 -0.163 0.000 0.995 616 H CA -0.233 55.715 56.048 -0.167 0.000 1.417 616 H CB 0.450 29.854 29.762 -0.596 0.000 1.598 616 H HN 0.339 nan 8.280 nan 0.000 0.515 617 I N 2.411 122.999 120.570 0.031 0.000 2.465 617 I HA 0.192 4.362 4.170 0.000 0.000 0.291 617 I C -0.027 176.105 176.117 0.025 0.000 1.014 617 I CA -0.441 60.853 61.300 -0.010 0.000 1.093 617 I CB 2.175 40.135 38.000 -0.067 0.000 1.267 617 I HN 0.364 nan 8.210 nan 0.000 0.431 618 T N 6.975 121.547 114.554 0.030 0.000 2.788 618 T HA 0.364 4.714 4.350 0.000 0.000 0.296 618 T C -0.411 174.297 174.700 0.014 0.000 1.009 618 T CA -0.319 61.807 62.100 0.042 0.000 0.949 618 T CB 0.899 69.820 68.868 0.087 0.000 0.946 618 T HN 0.213 nan 8.240 nan 0.000 0.453 619 L N 5.283 126.477 121.223 -0.048 0.000 2.302 619 L HA 0.476 4.816 4.340 0.000 0.000 0.285 619 L C -0.464 176.480 176.870 0.124 0.000 1.090 619 L CA -0.745 54.109 54.840 0.024 0.000 0.866 619 L CB 0.262 42.284 42.059 -0.061 0.000 1.244 619 L HN 0.558 nan 8.230 nan 0.000 0.435 620 L N 6.231 127.538 121.223 0.139 0.000 2.312 620 L HA 0.376 4.716 4.340 0.000 0.000 0.287 620 L C -0.915 176.087 176.870 0.220 0.000 1.091 620 L CA 0.188 55.126 54.840 0.164 0.000 0.846 620 L CB 0.232 42.350 42.059 0.099 0.000 1.219 620 L HN 0.487 nan 8.230 nan 0.000 0.439 621 L N 5.182 126.576 121.223 0.285 0.000 2.282 621 L HA 0.372 4.712 4.340 0.000 0.000 0.287 621 L C 0.496 177.535 176.870 0.281 0.000 1.075 621 L CA -0.028 54.971 54.840 0.265 0.000 0.839 621 L CB 0.672 42.908 42.059 0.295 0.000 1.219 621 L HN 0.599 nan 8.230 nan 0.000 0.434 622 T N 2.258 116.952 114.554 0.234 0.000 2.779 622 T HA 0.653 5.003 4.350 0.000 0.000 0.280 622 T C 0.188 174.984 174.700 0.161 0.000 0.987 622 T CA -0.337 61.906 62.100 0.239 0.000 0.966 622 T CB 1.320 70.336 68.868 0.247 0.000 0.933 622 T HN 0.590 nan 8.240 nan 0.000 0.442 623 A N 3.937 126.836 122.820 0.132 0.000 2.985 623 A HA 0.678 4.998 4.320 0.000 0.000 0.303 623 A C 0.396 178.030 177.584 0.083 0.000 1.048 623 A CA -0.107 51.987 52.037 0.095 0.000 1.016 623 A CB -0.422 18.619 19.000 0.068 0.000 1.118 623 A HN 1.167 nan 8.150 nan 0.000 0.529 624 S N -1.025 114.745 115.700 0.117 0.000 2.694 624 S HA 0.619 5.089 4.470 0.000 0.000 0.273 624 S C -1.150 173.528 174.600 0.130 0.000 1.180 624 S CA -0.616 57.656 58.200 0.120 0.000 0.864 624 S CB 1.053 64.299 63.200 0.077 0.000 1.198 624 S HN 0.674 nan 8.310 nan 0.000 0.499 625 Q N 0.588 120.459 119.800 0.117 0.000 2.315 625 Q HA 0.482 4.822 4.340 0.000 0.000 0.273 625 Q C -1.364 174.691 176.000 0.093 0.000 1.053 625 Q CA -0.531 55.333 55.803 0.102 0.000 0.817 625 Q CB 1.872 30.662 28.738 0.085 0.000 1.326 625 Q HN 0.811 nan 8.270 nan 0.000 0.423 626 E N 3.802 124.058 120.200 0.093 0.000 2.250 626 E HA 0.603 4.953 4.350 0.000 0.000 0.269 626 E C -2.392 174.249 176.600 0.067 0.000 1.018 626 E CA -2.175 54.276 56.400 0.086 0.000 0.873 626 E CB 1.501 31.261 29.700 0.101 0.000 1.134 626 E HN 0.339 nan 8.360 nan 0.000 0.403 627 P HA 0.041 nan 4.420 nan 0.000 0.271 627 P C -1.938 175.389 177.300 0.045 0.000 1.216 627 P CA -1.307 61.822 63.100 0.047 0.000 0.776 627 P CB 0.809 32.535 31.700 0.042 0.000 0.881 628 P HA -0.179 nan 4.420 nan 0.000 0.217 628 P C 1.578 178.895 177.300 0.028 0.000 1.148 628 P CA 1.435 64.552 63.100 0.029 0.000 0.828 628 P CB -0.039 31.674 31.700 0.022 0.000 0.783 629 R N -0.224 120.293 120.500 0.029 0.000 2.139 629 R HA -0.115 4.225 4.340 0.000 0.000 0.243 629 R C 2.129 178.451 176.300 0.036 0.000 1.145 629 R CA 1.928 58.045 56.100 0.028 0.000 0.976 629 R CB -0.483 29.834 30.300 0.029 0.000 0.866 629 R HN 0.190 nan 8.270 nan 0.000 0.449 630 M N -0.864 118.765 119.600 0.048 0.000 2.556 630 M HA 0.176 4.657 4.480 0.000 0.000 0.264 630 M C 2.295 178.637 176.300 0.070 0.000 1.163 630 M CA 0.827 56.167 55.300 0.067 0.000 1.186 630 M CB 0.226 32.873 32.600 0.079 0.000 1.321 630 M HN 0.244 nan 8.290 nan 0.000 0.485 631 A N 0.265 123.120 122.820 0.059 0.000 2.186 631 A HA -0.098 4.222 4.320 0.000 0.000 0.219 631 A C 1.970 179.571 177.584 0.028 0.000 1.159 631 A CA 1.136 53.205 52.037 0.053 0.000 0.680 631 A CB -0.600 18.428 19.000 0.047 0.000 0.787 631 A HN 0.264 nan 8.150 nan 0.000 0.467 632 R N 0.068 120.579 120.500 0.017 0.000 2.357 632 R HA 0.002 4.343 4.340 0.000 0.000 0.202 632 R C 0.594 176.866 176.300 -0.047 0.000 1.047 632 R CA 1.031 57.125 56.100 -0.009 0.000 1.034 632 R CB -0.704 29.593 30.300 -0.005 0.000 0.875 632 R HN 0.797 nan 8.270 nan 0.000 0.473 633 N N -0.917 117.755 118.700 -0.046 0.000 2.294 633 N HA -0.029 4.711 4.740 0.000 0.000 0.186 633 N C 1.191 176.598 175.510 -0.172 0.000 1.107 633 N CA -0.340 52.598 53.050 -0.187 0.000 0.884 633 N CB 0.234 38.665 38.487 -0.093 0.000 1.030 633 N HN -0.099 nan 8.380 nan 0.000 0.482 634 L N 1.415 122.639 121.223 0.002 0.000 2.034 634 L HA -0.198 4.142 4.340 0.000 0.000 0.217 634 L C 1.951 178.831 176.870 0.017 0.000 1.077 634 L CA 1.610 56.484 54.840 0.058 0.000 0.769 634 L CB -0.627 41.464 42.059 0.054 0.000 0.890 634 L HN 0.014 nan 8.230 nan 0.000 0.435 635 V N 0.127 120.020 119.914 -0.035 0.000 2.270 635 V HA -0.279 3.841 4.120 0.000 0.000 0.245 635 V C 2.726 178.783 176.094 -0.062 0.000 1.043 635 V CA 2.031 64.310 62.300 -0.036 0.000 1.014 635 V CB -0.760 31.039 31.823 -0.040 0.000 0.645 635 V HN 0.604 nan 8.190 nan 0.000 0.447 636 R N -0.826 119.584 120.500 -0.150 0.000 2.120 636 R HA -0.205 4.136 4.340 0.000 0.000 0.234 636 R C 2.193 178.434 176.300 -0.100 0.000 1.123 636 R CA 2.050 58.049 56.100 -0.169 0.000 0.975 636 R CB -0.526 29.613 30.300 -0.269 0.000 0.866 636 R HN 0.476 nan 8.270 nan 0.000 0.446 637 Y N 0.630 120.953 120.300 0.038 0.000 2.286 637 Y HA -0.007 4.543 4.550 -0.000 0.000 0.293 637 Y C 2.458 178.355 175.900 -0.006 0.000 1.124 637 Y CA 0.365 58.486 58.100 0.035 0.000 1.178 637 Y CB -0.392 38.106 38.460 0.064 0.000 1.010 637 Y HN -0.142 nan 8.280 nan 0.000 0.536 638 V N -0.202 119.793 119.914 0.135 0.000 2.515 638 V HA -0.255 3.866 4.120 0.000 0.000 0.250 638 V C 2.292 178.401 176.094 0.024 0.000 1.058 638 V CA 1.925 64.264 62.300 0.065 0.000 1.064 638 V CB -0.521 31.330 31.823 0.047 0.000 0.675 638 V HN 0.269 nan 8.190 nan 0.000 0.461 639 Q N 0.861 120.669 119.800 0.014 0.000 2.123 639 Q HA -0.022 4.318 4.340 0.000 0.000 0.199 639 Q C 2.172 178.163 176.000 -0.015 0.000 0.966 639 Q CA 1.861 57.660 55.803 -0.007 0.000 0.845 639 Q CB -0.692 28.037 28.738 -0.015 0.000 0.907 639 Q HN 0.529 nan 8.270 nan 0.000 0.439 640 G N 0.373 109.176 108.800 0.005 0.000 2.418 640 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 640 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 640 G C 1.274 176.121 174.900 -0.088 0.000 1.158 640 G CA 0.786 45.870 45.100 -0.027 0.000 0.771 640 G HN 0.385 nan 8.290 nan 0.000 0.545 641 L N -0.058 121.120 121.223 -0.074 0.000 2.275 641 L HA 0.030 4.370 4.340 0.000 0.000 0.215 641 L C 2.759 179.551 176.870 -0.130 0.000 1.119 641 L CA 0.971 55.736 54.840 -0.125 0.000 0.790 641 L CB -0.164 41.846 42.059 -0.081 0.000 0.919 641 L HN 0.222 nan 8.230 nan 0.000 0.443 642 K N 0.619 120.971 120.400 -0.080 0.000 2.007 642 K HA -0.149 4.171 4.320 0.000 0.000 0.206 642 K C 1.972 178.525 176.600 -0.079 0.000 1.047 642 K CA 1.099 57.345 56.287 -0.069 0.000 0.937 642 K CB 0.091 32.568 32.500 -0.040 0.000 0.718 642 K HN 0.128 nan 8.250 nan 0.000 0.438 643 K N 0.411 120.768 120.400 -0.072 0.000 2.360 643 K HA -0.157 4.163 4.320 0.000 0.000 0.201 643 K C 1.364 177.905 176.600 -0.098 0.000 1.046 643 K CA 1.052 57.296 56.287 -0.070 0.000 0.940 643 K CB 0.025 32.491 32.500 -0.058 0.000 0.748 643 K HN -0.011 nan 8.250 nan 0.000 0.465 644 K N 0.544 120.857 120.400 -0.144 0.000 2.397 644 K HA 0.077 4.398 4.320 0.000 0.000 0.202 644 K C -0.508 175.955 176.600 -0.229 0.000 1.022 644 K CA 0.065 56.232 56.287 -0.200 0.000 1.141 644 K CB 0.436 32.775 32.500 -0.268 0.000 0.857 644 K HN -0.042 nan 8.250 nan 0.000 0.514 645 K N -0.537 119.775 120.400 -0.146 0.000 3.117 645 K HA -0.138 4.182 4.320 0.000 0.000 0.269 645 K C -0.991 175.536 176.600 -0.122 0.000 1.098 645 K CA 0.477 56.713 56.287 -0.085 0.000 0.785 645 K CB -2.531 29.969 32.500 -0.001 0.000 1.242 645 K HN -0.026 nan 8.250 nan 0.000 0.491 646 V N 1.896 121.676 119.914 -0.223 0.000 2.357 646 V HA 0.379 4.499 4.120 0.000 0.000 0.284 646 V C 0.795 176.800 176.094 -0.148 0.000 1.018 646 V CA -0.710 61.411 62.300 -0.298 0.000 0.841 646 V CB 1.561 33.069 31.823 -0.526 0.000 0.991 646 V HN 0.175 nan 8.190 nan 0.000 0.437 647 I N 4.975 125.487 120.570 -0.096 0.000 2.474 647 I HA 0.299 4.469 4.170 0.000 0.000 0.287 647 I C -0.273 175.841 176.117 -0.005 0.000 1.048 647 I CA -0.204 61.075 61.300 -0.036 0.000 1.383 647 I CB 1.531 39.516 38.000 -0.025 0.000 1.412 647 I HN 0.294 nan 8.210 nan 0.000 0.531 648 V N 7.808 127.738 119.914 0.027 0.000 2.409 648 V HA 0.403 4.523 4.120 0.000 0.000 0.291 648 V C -0.042 176.112 176.094 0.101 0.000 1.020 648 V CA -0.462 61.870 62.300 0.054 0.000 0.848 648 V CB 1.548 33.398 31.823 0.046 0.000 0.990 648 V HN 0.452 nan 8.190 nan 0.000 0.430 649 I N 7.149 127.799 120.570 0.134 0.000 2.388 649 I HA 0.355 4.525 4.170 0.000 0.000 0.281 649 I C -2.556 173.687 176.117 0.211 0.000 1.046 649 I CA -1.797 59.636 61.300 0.220 0.000 1.187 649 I CB 1.963 40.145 38.000 0.304 0.000 1.351 649 I HN 0.413 nan 8.210 nan 0.000 0.472 650 P HA 0.177 nan 4.420 nan 0.000 0.280 650 P C -0.727 176.710 177.300 0.228 0.000 1.244 650 P CA -0.222 62.978 63.100 0.168 0.000 0.784 650 P CB 1.224 32.992 31.700 0.114 0.000 0.913 651 V N 3.954 123.993 119.914 0.208 0.000 2.325 651 V HA 0.436 4.556 4.120 0.000 0.000 0.280 651 V C 0.750 176.930 176.094 0.143 0.000 1.016 651 V CA -0.534 61.888 62.300 0.203 0.000 0.818 651 V CB 1.309 33.223 31.823 0.151 0.000 1.019 651 V HN 0.700 nan 8.190 nan 0.000 0.434 652 G N 6.051 114.926 108.800 0.125 0.000 2.396 652 G HA2 0.441 4.401 3.960 0.000 0.000 0.292 652 G HA3 0.441 4.401 3.960 0.000 0.000 0.292 652 G C -0.217 174.727 174.900 0.074 0.000 1.106 652 G CA -0.267 44.891 45.100 0.096 0.000 1.055 652 G HN 0.481 nan 8.290 nan 0.000 0.424 653 I N 3.023 123.638 120.570 0.074 0.000 2.282 653 I HA 0.443 4.613 4.170 0.000 0.000 0.290 653 I C 1.056 177.214 176.117 0.068 0.000 1.090 653 I CA 0.101 61.430 61.300 0.049 0.000 1.231 653 I CB -0.384 37.640 38.000 0.039 0.000 1.434 653 I HN 0.865 nan 8.210 nan 0.000 0.487 654 G N 9.222 118.061 108.800 0.064 0.000 2.698 654 G HA2 -0.143 3.817 3.960 0.000 0.000 0.225 654 G HA3 -0.143 3.817 3.960 0.000 0.000 0.225 654 G C -1.979 172.989 174.900 0.113 0.000 1.345 654 G CA -0.213 44.943 45.100 0.093 0.000 0.871 654 G HN 0.367 nan 8.290 nan 0.000 0.540 655 P HA -0.051 nan 4.420 nan 0.000 0.214 655 P C 1.243 178.585 177.300 0.071 0.000 1.162 655 P CA 2.000 65.146 63.100 0.077 0.000 0.871 655 P CB -0.193 31.516 31.700 0.014 0.000 0.783 656 H N 0.644 119.733 119.070 0.031 0.000 2.566 656 H HA 0.184 4.740 4.556 0.000 0.000 0.285 656 H C 0.878 176.232 175.328 0.043 0.000 1.041 656 H CA 0.351 56.420 56.048 0.034 0.000 1.207 656 H CB -1.257 28.526 29.762 0.035 0.000 1.353 656 H HN 0.201 nan 8.280 nan 0.000 0.604 657 A N 0.702 123.615 122.820 0.156 0.000 2.347 657 A HA 0.247 4.567 4.320 0.000 0.000 0.287 657 A C 0.499 178.133 177.584 0.084 0.000 1.199 657 A CA -0.362 51.746 52.037 0.118 0.000 0.851 657 A CB 0.147 19.211 19.000 0.107 0.000 1.118 657 A HN 0.288 nan 8.150 nan 0.000 0.525 658 S N 3.490 119.239 115.700 0.081 0.000 2.752 658 S HA -0.009 4.461 4.470 0.000 0.000 0.329 658 S C 1.309 175.938 174.600 0.048 0.000 1.204 658 S CA -0.542 57.693 58.200 0.059 0.000 1.252 658 S CB -0.394 62.843 63.200 0.062 0.000 1.053 658 S HN 0.703 nan 8.310 nan 0.000 0.533 659 L N 6.138 127.381 121.223 0.033 0.000 2.042 659 L HA -0.091 4.249 4.340 0.000 0.000 0.210 659 L C 2.234 179.115 176.870 0.019 0.000 1.076 659 L CA 1.961 56.815 54.840 0.023 0.000 0.749 659 L CB -0.939 41.127 42.059 0.012 0.000 0.893 659 L HN 0.708 nan 8.230 nan 0.000 0.432 660 K N -0.674 119.737 120.400 0.018 0.000 2.155 660 K HA -0.170 4.150 4.320 0.000 0.000 0.203 660 K C 1.875 178.487 176.600 0.021 0.000 1.052 660 K CA 1.004 57.300 56.287 0.015 0.000 0.948 660 K CB -0.454 32.054 32.500 0.012 0.000 0.728 660 K HN 0.431 nan 8.250 nan 0.000 0.448 661 Q N 0.648 120.468 119.800 0.033 0.000 2.172 661 Q HA 0.071 4.411 4.340 0.000 0.000 0.200 661 Q C 2.216 178.242 176.000 0.044 0.000 0.964 661 Q CA 0.815 56.643 55.803 0.041 0.000 0.855 661 Q CB -0.131 28.640 28.738 0.056 0.000 0.918 661 Q HN 0.303 nan 8.270 nan 0.000 0.444 662 I N 0.178 120.774 120.570 0.044 0.000 2.315 662 I HA -0.246 3.924 4.170 0.000 0.000 0.248 662 I C 2.116 178.248 176.117 0.025 0.000 1.117 662 I CA 0.767 62.093 61.300 0.044 0.000 1.404 662 I CB -0.207 37.819 38.000 0.044 0.000 1.071 662 I HN 0.109 nan 8.210 nan 0.000 0.419 663 R N 0.778 121.287 120.500 0.014 0.000 2.096 663 R HA -0.083 4.257 4.340 0.000 0.000 0.235 663 R C 2.295 178.598 176.300 0.005 0.000 1.127 663 R CA 1.143 57.244 56.100 0.001 0.000 0.968 663 R CB -0.846 29.452 30.300 -0.003 0.000 0.861 663 R HN 0.414 nan 8.270 nan 0.000 0.440 664 L N 0.638 121.868 121.223 0.013 0.000 2.012 664 L HA -0.169 4.171 4.340 0.000 0.000 0.210 664 L C 2.391 179.270 176.870 0.016 0.000 1.073 664 L CA 1.422 56.269 54.840 0.013 0.000 0.748 664 L CB -0.323 41.747 42.059 0.018 0.000 0.891 664 L HN 0.119 nan 8.230 nan 0.000 0.431 665 I N -0.766 119.820 120.570 0.026 0.000 2.361 665 I HA -0.269 3.901 4.170 0.000 0.000 0.251 665 I C 2.343 178.475 176.117 0.025 0.000 1.133 665 I CA 1.033 62.353 61.300 0.033 0.000 1.413 665 I CB -0.287 37.741 38.000 0.047 0.000 1.073 665 I HN 0.312 nan 8.210 nan 0.000 0.424 666 E N 1.397 121.606 120.200 0.015 0.000 2.001 666 E HA -0.210 4.140 4.350 0.000 0.000 0.193 666 E C 2.046 178.646 176.600 0.000 0.000 0.994 666 E CA 1.065 57.467 56.400 0.003 0.000 0.815 666 E CB -0.144 29.545 29.700 -0.018 0.000 0.770 666 E HN 0.366 nan 8.360 nan 0.000 0.453 667 K N 0.640 121.037 120.400 -0.005 0.000 2.277 667 K HA -0.278 4.042 4.320 0.000 0.000 0.206 667 K C 2.092 178.690 176.600 -0.004 0.000 1.044 667 K CA 1.348 57.631 56.287 -0.007 0.000 0.932 667 K CB -0.158 32.337 32.500 -0.007 0.000 0.726 667 K HN 0.008 nan 8.250 nan 0.000 0.473 668 Q N -0.630 119.170 119.800 0.001 0.000 2.364 668 Q HA 0.060 4.400 4.340 0.000 0.000 0.209 668 Q C -0.292 175.708 176.000 -0.001 0.000 0.977 668 Q CA 0.951 56.754 55.803 -0.000 0.000 0.885 668 Q CB 0.421 29.161 28.738 0.004 0.000 0.941 668 Q HN 0.390 nan 8.270 nan 0.000 0.464 669 A N -1.393 121.429 122.820 0.003 0.000 2.590 669 A HA 0.408 4.729 4.320 0.000 0.000 0.296 669 A C -2.346 175.246 177.584 0.014 0.000 1.050 669 A CA -0.847 51.194 52.037 0.006 0.000 0.697 669 A CB 0.468 19.471 19.000 0.005 0.000 1.277 669 A HN -0.053 nan 8.150 nan 0.000 0.411 670 P HA -0.138 nan 4.420 nan 0.000 0.217 670 P C 0.708 178.041 177.300 0.056 0.000 1.150 670 P CA 1.604 64.718 63.100 0.023 0.000 0.832 670 P CB 0.308 32.020 31.700 0.019 0.000 0.787 671 E N 0.128 120.366 120.200 0.065 0.000 2.153 671 E HA -0.088 4.263 4.350 0.000 0.000 0.194 671 E C 0.782 177.483 176.600 0.167 0.000 0.988 671 E CA 0.577 57.047 56.400 0.115 0.000 0.811 671 E CB -1.092 28.640 29.700 0.054 0.000 0.746 671 E HN 0.238 nan 8.360 nan 0.000 0.466 672 N N 2.237 120.995 118.700 0.097 0.000 2.814 672 N HA -0.005 4.735 4.740 0.000 0.000 0.304 672 N C -0.402 175.148 175.510 0.067 0.000 1.211 672 N CA 0.341 53.448 53.050 0.095 0.000 1.158 672 N CB -0.159 38.359 38.487 0.052 0.000 1.458 672 N HN 0.079 nan 8.380 nan 0.000 0.519 673 K N 0.374 120.831 120.400 0.096 0.000 2.138 673 K HA 0.583 4.903 4.320 0.000 0.000 0.251 673 K C -0.036 176.481 176.600 -0.140 0.000 1.015 673 K CA -0.376 55.827 56.287 -0.139 0.000 0.917 673 K CB 0.744 32.974 32.500 -0.450 0.000 1.021 673 K HN 0.372 nan 8.250 nan 0.000 0.485 674 A N 1.290 123.872 122.820 -0.397 0.000 2.430 674 A HA 0.806 5.126 4.320 0.000 0.000 0.300 674 A C -1.623 175.579 177.584 -0.636 0.000 1.124 674 A CA -0.647 51.245 52.037 -0.242 0.000 0.766 674 A CB 0.751 19.681 19.000 -0.116 0.000 1.328 674 A HN 0.486 nan 8.150 nan 0.000 0.424 675 F N 0.069 120.002 119.950 -0.028 0.000 2.617 675 F HA 0.457 4.985 4.527 0.000 0.000 0.325 675 F C -0.591 175.195 175.800 -0.025 0.000 1.179 675 F CA -0.218 57.759 58.000 -0.038 0.000 0.965 675 F CB 1.800 40.779 39.000 -0.035 0.000 1.232 675 F HN 0.333 nan 8.300 nan 0.000 0.461 676 L N 4.979 126.252 121.223 0.082 0.000 2.264 676 L HA 0.563 4.903 4.340 0.000 0.000 0.289 676 L C -0.933 175.967 176.870 0.051 0.000 1.044 676 L CA -0.555 54.317 54.840 0.053 0.000 0.807 676 L CB 0.838 42.905 42.059 0.013 0.000 1.192 676 L HN 0.403 nan 8.230 nan 0.000 0.425 677 L N 1.709 122.957 121.223 0.042 0.000 2.354 677 L HA 0.376 4.716 4.340 0.000 0.000 0.269 677 L C 1.119 178.001 176.870 0.021 0.000 1.005 677 L CA 0.056 54.907 54.840 0.018 0.000 0.819 677 L CB 2.180 44.230 42.059 -0.015 0.000 1.311 677 L HN 0.637 nan 8.230 nan 0.000 0.423 678 S N -0.228 115.482 115.700 0.015 0.000 2.423 678 S HA 0.333 4.803 4.470 0.000 0.000 0.231 678 S C 0.735 175.354 174.600 0.031 0.000 1.014 678 S CA 0.568 58.782 58.200 0.023 0.000 0.965 678 S CB -0.168 63.041 63.200 0.016 0.000 0.785 678 S HN 0.955 nan 8.310 nan 0.000 0.495 679 G N 0.053 108.862 108.800 0.015 0.000 2.340 679 G HA2 0.362 4.322 3.960 0.000 0.000 0.299 679 G HA3 0.362 4.322 3.960 0.000 0.000 0.299 679 G C 0.337 175.230 174.900 -0.011 0.000 1.291 679 G CA -0.208 44.901 45.100 0.015 0.000 0.841 679 G HN 0.656 nan 8.290 nan 0.000 0.500 680 V N -1.762 118.148 119.914 -0.006 0.000 2.515 680 V HA 0.007 4.128 4.120 0.000 0.000 0.250 680 V C 1.964 178.036 176.094 -0.037 0.000 1.058 680 V CA 2.582 64.867 62.300 -0.024 0.000 1.064 680 V CB -0.680 31.148 31.823 0.009 0.000 0.675 680 V HN 0.525 nan 8.190 nan 0.000 0.461 681 D N 0.868 121.257 120.400 -0.019 0.000 2.104 681 D HA -0.227 4.413 4.640 0.000 0.000 0.194 681 D C 2.126 178.407 176.300 -0.031 0.000 0.994 681 D CA 1.973 55.964 54.000 -0.016 0.000 0.830 681 D CB -0.308 40.489 40.800 -0.005 0.000 0.959 681 D HN 0.708 nan 8.370 nan 0.000 0.452 682 E N 0.389 120.566 120.200 -0.039 0.000 2.219 682 E HA -0.165 4.185 4.350 0.000 0.000 0.198 682 E C 2.286 178.825 176.600 -0.102 0.000 0.998 682 E CA 0.328 56.699 56.400 -0.049 0.000 0.818 682 E CB -0.108 29.570 29.700 -0.037 0.000 0.741 682 E HN 0.235 nan 8.360 nan 0.000 0.477 683 L N 0.633 121.754 121.223 -0.171 0.000 2.012 683 L HA -0.244 4.096 4.340 0.000 0.000 0.210 683 L C 2.627 179.366 176.870 -0.218 0.000 1.073 683 L CA 1.659 56.269 54.840 -0.383 0.000 0.748 683 L CB -0.485 41.273 42.059 -0.502 0.000 0.891 683 L HN 0.182 nan 8.230 nan 0.000 0.431 684 E N 0.864 121.035 120.200 -0.049 0.000 2.208 684 E HA -0.303 4.047 4.350 0.000 0.000 0.202 684 E C 1.899 178.535 176.600 0.060 0.000 1.014 684 E CA 2.128 58.563 56.400 0.059 0.000 0.819 684 E CB -0.120 29.602 29.700 0.036 0.000 0.735 684 E HN 0.711 nan 8.360 nan 0.000 0.469 685 Q N -1.945 117.862 119.800 0.012 0.000 2.319 685 Q HA 0.179 4.519 4.340 0.000 0.000 0.209 685 Q C 1.360 177.366 176.000 0.010 0.000 0.884 685 Q CA -0.257 55.557 55.803 0.019 0.000 0.938 685 Q CB 0.330 29.073 28.738 0.008 0.000 1.098 685 Q HN -0.008 nan 8.270 nan 0.000 0.517 686 R N 0.951 121.437 120.500 -0.024 0.000 2.246 686 R HA 0.149 4.490 4.340 0.000 0.000 0.199 686 R C 1.776 178.086 176.300 0.016 0.000 0.984 686 R CA 0.247 56.321 56.100 -0.043 0.000 1.015 686 R CB -0.478 29.738 30.300 -0.140 0.000 0.930 686 R HN 0.337 nan 8.270 nan 0.000 0.475 687 R N 1.529 122.129 120.500 0.167 0.000 2.196 687 R HA -0.226 4.114 4.340 0.000 0.000 0.234 687 R C 1.255 177.592 176.300 0.062 0.000 1.113 687 R CA 2.315 58.576 56.100 0.269 0.000 0.899 687 R CB -0.417 30.031 30.300 0.247 0.000 0.863 687 R HN 0.172 nan 8.270 nan 0.000 0.430 688 D N -0.119 120.289 120.400 0.013 0.000 2.248 688 D HA -0.278 4.362 4.640 0.000 0.000 0.189 688 D C 1.744 177.931 176.300 -0.188 0.000 1.011 688 D CA 2.047 55.987 54.000 -0.100 0.000 0.868 688 D CB -0.234 40.534 40.800 -0.054 0.000 0.931 688 D HN 0.472 nan 8.370 nan 0.000 0.449 689 E N 0.271 120.415 120.200 -0.093 0.000 2.000 689 E HA -0.179 4.171 4.350 0.000 0.000 0.199 689 E C 2.564 179.114 176.600 -0.083 0.000 1.011 689 E CA 0.916 57.279 56.400 -0.062 0.000 0.836 689 E CB -0.200 29.506 29.700 0.011 0.000 0.778 689 E HN 0.225 nan 8.360 nan 0.000 0.462 690 I N 0.795 121.247 120.570 -0.196 0.000 2.087 690 I HA -0.373 3.797 4.170 0.000 0.000 0.240 690 I C 2.552 178.631 176.117 -0.063 0.000 1.054 690 I CA 1.414 62.535 61.300 -0.297 0.000 1.311 690 I CB -0.596 37.209 38.000 -0.325 0.000 1.024 690 I HN 0.127 nan 8.210 nan 0.000 0.402 691 V N 1.307 121.192 119.914 -0.047 0.000 2.222 691 V HA -0.390 3.730 4.120 0.000 0.000 0.252 691 V C 2.647 178.691 176.094 -0.083 0.000 1.060 691 V CA 2.723 65.007 62.300 -0.026 0.000 1.027 691 V CB -1.286 30.534 31.823 -0.005 0.000 0.644 691 V HN 0.670 nan 8.190 nan 0.000 0.448 692 S N -0.321 115.140 115.700 -0.397 0.000 2.370 692 S HA -0.332 4.139 4.470 0.000 0.000 0.226 692 S C 1.938 176.510 174.600 -0.046 0.000 1.033 692 S CA 2.046 59.978 58.200 -0.448 0.000 1.011 692 S CB -0.943 61.783 63.200 -0.790 0.000 0.852 692 S HN 0.647 nan 8.310 nan 0.000 0.457 693 Y N 2.920 123.176 120.300 -0.073 0.000 2.070 693 Y HA -0.107 4.443 4.550 0.000 0.000 0.280 693 Y C 2.247 178.175 175.900 0.047 0.000 1.148 693 Y CA 1.594 59.717 58.100 0.037 0.000 1.125 693 Y CB -0.866 37.685 38.460 0.151 0.000 0.975 693 Y HN 0.324 nan 8.280 nan 0.000 0.492 694 L N -0.509 120.603 121.223 -0.184 0.000 2.263 694 L HA -0.219 4.121 4.340 0.000 0.000 0.216 694 L C 2.348 179.111 176.870 -0.180 0.000 1.111 694 L CA 1.948 56.639 54.840 -0.247 0.000 0.773 694 L CB -0.692 41.332 42.059 -0.058 0.000 0.906 694 L HN 0.578 nan 8.230 nan 0.000 0.439 695 c N 0.156 118.713 118.600 -0.071 0.000 2.533 695 c HA 0.032 4.602 4.570 0.000 0.000 0.272 695 c C 1.797 175.871 174.090 -0.027 0.000 1.371 695 c CA 0.483 56.814 56.329 0.003 0.000 1.758 695 c CB -0.899 41.718 42.510 0.178 0.000 1.972 695 c HN 0.591 nan 8.230 nan 0.000 0.522 696 D N 0.726 121.088 120.400 -0.064 0.000 2.363 696 D HA 0.037 4.677 4.640 0.000 0.000 0.226 696 D C 1.027 177.268 176.300 -0.099 0.000 1.020 696 D CA 0.613 54.583 54.000 -0.051 0.000 0.892 696 D CB 0.067 40.856 40.800 -0.018 0.000 0.900 696 D HN 0.370 nan 8.370 nan 0.000 0.531 697 L N -0.604 120.526 121.223 -0.155 0.000 2.808 697 L HA 0.393 4.733 4.340 0.000 0.000 0.246 697 L C 0.577 177.378 176.870 -0.115 0.000 1.153 697 L CA -0.237 54.516 54.840 -0.144 0.000 0.956 697 L CB 0.136 42.072 42.059 -0.204 0.000 1.270 697 L HN -0.152 nan 8.230 nan 0.000 0.528 698 A N -0.692 122.069 122.820 -0.099 0.000 2.337 698 A HA 0.831 5.151 4.320 0.000 0.000 0.329 698 A C -2.418 175.124 177.584 -0.070 0.000 1.146 698 A CA -1.350 50.630 52.037 -0.096 0.000 0.800 698 A CB 0.727 19.668 19.000 -0.099 0.000 1.220 698 A HN -0.076 nan 8.150 nan 0.000 0.472 699 P HA 0.282 nan 4.420 nan 0.000 0.280 699 P C -0.171 177.103 177.300 -0.044 0.000 1.278 699 P CA -0.031 63.036 63.100 -0.054 0.000 0.787 699 P CB 0.511 32.174 31.700 -0.061 0.000 1.163 700 E N -1.407 118.774 120.200 -0.032 0.000 2.450 700 E HA 0.522 4.872 4.350 0.000 0.000 0.272 700 E C 0.207 176.796 176.600 -0.019 0.000 0.967 700 E CA -0.447 55.940 56.400 -0.022 0.000 0.818 700 E CB 1.741 31.434 29.700 -0.011 0.000 1.401 700 E HN 0.363 nan 8.360 nan 0.000 0.450 701 A N -1.108 121.705 122.820 -0.011 0.000 2.290 701 A HA -0.283 4.037 4.320 0.000 0.000 0.359 701 A C -1.481 176.095 177.584 -0.013 0.000 1.653 701 A CA 2.299 54.331 52.037 -0.008 0.000 1.039 701 A CB -2.762 16.235 19.000 -0.005 0.000 1.478 701 A HN 0.865 nan 8.150 nan 0.000 0.694 702 P HA 0.000 nan 4.420 nan 0.000 0.216 702 P CA 0.000 nan 63.100 nan 0.000 0.800 702 P CB 0.000 nan 31.700 nan 0.000 0.726