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 1wsu_1_A DATA FIRST_RESID 511 DATA SEQUENCE GSETQKKLLK DLEDKYRVSR WQPPSFKEVA GSFNLDPSEL EELLHYLVRE DATA SEQUENCE GVLVKINDEF YWHRQALGEA REVIKNLAST GPFGLAEARD ALGSSRKYVL DATA SEQUENCE PLLEYLDQVK FTRRVGDKRV VVGN 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 511 G HA2 0.000 nan 3.960 nan 0.000 0.244 511 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 511 G C 0.000 174.879 174.900 -0.036 0.000 0.946 511 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 512 S N 0.856 116.538 115.700 -0.029 0.000 3.385 512 S HA 0.551 5.022 4.470 0.001 0.000 0.176 512 S C 0.623 175.214 174.600 -0.015 0.000 0.851 512 S CA 0.246 58.435 58.200 -0.019 0.000 1.039 512 S CB 1.197 64.389 63.200 -0.013 0.000 1.241 512 S HN 0.249 nan 8.310 nan 0.000 0.859 513 E N 0.651 120.845 120.200 -0.010 0.000 2.679 513 E HA 0.139 4.489 4.350 0.001 0.000 0.221 513 E C 1.112 177.712 176.600 -0.000 0.000 0.928 513 E CA 0.979 57.377 56.400 -0.003 0.000 1.296 513 E CB 1.062 30.762 29.700 0.001 0.000 1.235 513 E HN 0.725 nan 8.360 nan 0.000 0.622 514 T N -1.723 112.830 114.554 -0.002 0.000 3.057 514 T HA -0.004 4.347 4.350 0.001 0.000 0.254 514 T C 1.724 176.424 174.700 0.000 0.000 1.094 514 T CA 0.646 62.748 62.100 0.004 0.000 1.088 514 T CB 0.401 69.271 68.868 0.004 0.000 0.934 514 T HN -0.129 nan 8.240 nan 0.000 0.497 515 Q N 1.342 121.133 119.800 -0.014 0.000 2.187 515 Q HA 0.173 4.513 4.340 0.001 0.000 0.199 515 Q C 2.162 178.145 176.000 -0.029 0.000 0.957 515 Q CA 1.246 57.030 55.803 -0.032 0.000 0.857 515 Q CB -0.151 28.555 28.738 -0.053 0.000 0.929 515 Q HN 0.521 nan 8.270 nan 0.000 0.453 516 K N -0.117 120.274 120.400 -0.014 0.000 2.217 516 K HA -0.088 4.233 4.320 0.001 0.000 0.202 516 K C 1.869 178.479 176.600 0.017 0.000 1.051 516 K CA 0.956 57.246 56.287 0.004 0.000 0.952 516 K CB 0.020 32.527 32.500 0.012 0.000 0.736 516 K HN 0.072 nan 8.250 nan 0.000 0.453 517 K N 1.037 121.447 120.400 0.017 0.000 2.296 517 K HA -0.077 4.244 4.320 0.001 0.000 0.200 517 K C 1.993 178.616 176.600 0.039 0.000 1.048 517 K CA 0.409 56.714 56.287 0.031 0.000 0.966 517 K CB 0.119 32.638 32.500 0.032 0.000 0.754 517 K HN 0.008 nan 8.250 nan 0.000 0.466 518 L N 1.477 122.711 121.223 0.018 0.000 2.093 518 L HA -0.086 4.254 4.340 0.001 0.000 0.208 518 L C 1.779 178.613 176.870 -0.061 0.000 1.085 518 L CA 1.431 56.267 54.840 -0.005 0.000 0.755 518 L CB -0.270 41.767 42.059 -0.037 0.000 0.904 518 L HN 0.141 nan 8.230 nan 0.000 0.435 519 L N -0.874 120.333 121.223 -0.027 0.000 2.141 519 L HA -0.170 4.171 4.340 0.001 0.000 0.209 519 L C 2.491 179.376 176.870 0.024 0.000 1.094 519 L CA 0.991 55.830 54.840 -0.002 0.000 0.763 519 L CB -0.478 41.620 42.059 0.065 0.000 0.908 519 L HN 0.191 nan 8.230 nan 0.000 0.437 520 K N 0.059 120.483 120.400 0.040 0.000 2.062 520 K HA -0.112 4.209 4.320 0.001 0.000 0.205 520 K C 1.678 178.324 176.600 0.077 0.000 1.051 520 K CA 1.111 57.433 56.287 0.058 0.000 0.941 520 K CB -0.095 32.436 32.500 0.051 0.000 0.719 520 K HN 0.144 nan 8.250 nan 0.000 0.440 521 D N 0.027 120.483 120.400 0.094 0.000 2.224 521 D HA -0.088 4.552 4.640 0.001 0.000 0.205 521 D C 1.770 178.196 176.300 0.210 0.000 0.965 521 D CA 0.670 54.783 54.000 0.188 0.000 0.852 521 D CB 0.107 41.102 40.800 0.325 0.000 0.947 521 D HN 0.145 nan 8.370 nan 0.000 0.494 522 L N 0.569 121.782 121.223 -0.016 0.000 2.044 522 L HA -0.113 4.228 4.340 0.001 0.000 0.205 522 L C 2.485 179.461 176.870 0.176 0.000 1.075 522 L CA 1.039 55.809 54.840 -0.118 0.000 0.747 522 L CB -0.161 41.734 42.059 -0.272 0.000 0.903 522 L HN -0.031 nan 8.230 nan 0.000 0.435 523 E N 0.154 120.445 120.200 0.152 0.000 2.058 523 E HA -0.283 4.068 4.350 0.001 0.000 0.194 523 E C 1.651 178.394 176.600 0.238 0.000 0.997 523 E CA 1.803 58.343 56.400 0.234 0.000 0.801 523 E CB 0.012 29.818 29.700 0.176 0.000 0.746 523 E HN 0.419 nan 8.360 nan 0.000 0.450 524 D N 0.262 120.746 120.400 0.140 0.000 2.182 524 D HA -0.164 4.476 4.640 0.001 0.000 0.201 524 D C 1.842 178.179 176.300 0.062 0.000 0.986 524 D CA 0.681 54.724 54.000 0.071 0.000 0.847 524 D CB -0.066 40.765 40.800 0.051 0.000 0.942 524 D HN 0.075 nan 8.370 nan 0.000 0.467 525 K N 0.375 120.843 120.400 0.112 0.000 2.057 525 K HA -0.145 4.176 4.320 0.001 0.000 0.207 525 K C 2.063 178.609 176.600 -0.089 0.000 1.049 525 K CA 1.002 57.297 56.287 0.014 0.000 0.931 525 K CB -0.438 32.097 32.500 0.058 0.000 0.714 525 K HN 0.315 nan 8.250 nan 0.000 0.440 526 Y N 0.399 120.733 120.300 0.057 0.000 2.286 526 Y HA -0.087 4.464 4.550 0.001 0.000 0.293 526 Y C 2.580 178.465 175.900 -0.025 0.000 1.124 526 Y CA 1.446 59.577 58.100 0.052 0.000 1.178 526 Y CB -0.137 38.413 38.460 0.151 0.000 1.010 526 Y HN 0.097 nan 8.280 nan 0.000 0.536 527 R N 0.271 120.809 120.500 0.063 0.000 2.073 527 R HA -0.134 4.207 4.340 0.001 0.000 0.234 527 R C 1.846 178.025 176.300 -0.203 0.000 1.134 527 R CA 1.872 57.824 56.100 -0.246 0.000 0.952 527 R CB -0.890 29.193 30.300 -0.361 0.000 0.850 527 R HN 0.142 nan 8.270 nan 0.000 0.433 528 V N 0.346 120.172 119.914 -0.146 0.000 2.270 528 V HA -0.202 3.919 4.120 0.001 0.000 0.245 528 V C 2.254 178.226 176.094 -0.204 0.000 1.043 528 V CA 2.191 64.392 62.300 -0.164 0.000 1.014 528 V CB -0.533 31.218 31.823 -0.121 0.000 0.645 528 V HN 0.429 nan 8.190 nan 0.000 0.447 529 S N -1.385 114.199 115.700 -0.193 0.000 2.419 529 S HA -0.195 4.276 4.470 0.001 0.000 0.235 529 S C 1.553 175.956 174.600 -0.328 0.000 1.019 529 S CA 1.436 59.489 58.200 -0.245 0.000 0.982 529 S CB -0.282 62.773 63.200 -0.241 0.000 0.789 529 S HN 0.487 nan 8.310 nan 0.000 0.490 530 R N -0.744 119.569 120.500 -0.312 0.000 3.902 530 R HA -0.259 4.082 4.340 0.001 0.000 0.356 530 R C 0.432 176.424 176.300 -0.513 0.000 0.284 530 R CA 2.307 58.159 56.100 -0.413 0.000 1.171 530 R CB -1.516 28.419 30.300 -0.608 0.000 0.939 530 R HN 0.485 nan 8.270 nan 0.000 0.580 531 W N 0.870 121.822 121.300 -0.580 0.000 3.256 531 W HA 0.191 4.852 4.660 0.001 0.000 0.269 531 W C 0.463 176.474 176.519 -0.846 0.000 1.310 531 W CA 0.353 57.225 57.345 -0.789 0.000 1.673 531 W CB -0.025 29.241 29.460 -0.324 0.000 1.115 531 W HN 0.374 nan 8.180 nan 0.000 0.686 532 Q N 0.415 119.799 119.800 -0.693 0.000 2.470 532 Q HA 0.177 4.517 4.340 0.001 0.000 0.389 532 Q C -2.258 173.266 176.000 -0.793 0.000 0.888 532 Q CA -1.528 53.519 55.803 -1.259 0.000 1.106 532 Q CB 0.730 28.818 28.738 -1.083 0.000 1.368 532 Q HN -0.153 nan 8.270 nan 0.000 0.403 533 P HA -0.005 nan 4.420 nan 0.000 0.266 533 P C -2.478 174.904 177.300 0.137 0.000 1.193 533 P CA -0.712 62.283 63.100 -0.175 0.000 0.770 533 P CB 0.435 32.108 31.700 -0.046 0.000 0.836 534 P HA 0.022 nan 4.420 nan 0.000 0.274 534 P C 0.185 177.703 177.300 0.363 0.000 1.231 534 P CA -0.004 63.187 63.100 0.152 0.000 0.790 534 P CB 0.545 32.187 31.700 -0.097 0.000 0.951 535 S N 1.542 117.438 115.700 0.327 0.000 2.655 535 S HA 0.174 4.645 4.470 0.001 0.000 0.265 535 S C 1.129 175.853 174.600 0.206 0.000 1.240 535 S CA -0.463 57.840 58.200 0.172 0.000 0.986 535 S CB -0.079 63.101 63.200 -0.033 0.000 0.985 535 S HN 0.397 nan 8.310 nan 0.000 0.562 536 F N 1.691 121.688 119.950 0.079 0.000 2.065 536 F HA -0.099 4.429 4.527 0.001 0.000 0.298 536 F C 2.333 178.172 175.800 0.065 0.000 1.112 536 F CA 2.031 60.090 58.000 0.099 0.000 1.212 536 F CB -0.453 38.596 39.000 0.081 0.000 0.975 536 F HN 0.650 nan 8.300 nan 0.000 0.476 537 K N 0.092 120.626 120.400 0.223 0.000 2.032 537 K HA -0.230 4.090 4.320 0.001 0.000 0.209 537 K C 1.924 178.546 176.600 0.037 0.000 1.048 537 K CA 2.165 58.525 56.287 0.122 0.000 0.927 537 K CB -0.442 32.127 32.500 0.116 0.000 0.712 537 K HN 0.437 nan 8.250 nan 0.000 0.441 538 E N 0.583 120.812 120.200 0.050 0.000 2.077 538 E HA -0.155 4.195 4.350 0.001 0.000 0.193 538 E C 2.131 178.735 176.600 0.006 0.000 0.989 538 E CA 1.213 57.631 56.400 0.030 0.000 0.800 538 E CB -0.133 29.600 29.700 0.055 0.000 0.746 538 E HN 0.047 nan 8.360 nan 0.000 0.452 539 V N 1.731 121.640 119.914 -0.009 0.000 2.295 539 V HA -0.281 3.839 4.120 0.001 0.000 0.246 539 V C 2.444 178.562 176.094 0.040 0.000 1.049 539 V CA 1.867 64.187 62.300 0.033 0.000 1.024 539 V CB -0.815 30.974 31.823 -0.057 0.000 0.648 539 V HN 0.330 nan 8.190 nan 0.000 0.447 540 A N 0.561 123.295 122.820 -0.143 0.000 1.917 540 A HA -0.166 4.154 4.320 0.001 0.000 0.219 540 A C 2.409 179.987 177.584 -0.010 0.000 1.182 540 A CA 2.213 54.176 52.037 -0.122 0.000 0.633 540 A CB -1.272 17.627 19.000 -0.168 0.000 0.819 540 A HN 0.549 nan 8.150 nan 0.000 0.448 541 G N -1.050 107.745 108.800 -0.010 0.000 2.402 541 G HA2 -0.088 3.872 3.960 0.001 0.000 0.216 541 G HA3 -0.088 3.872 3.960 0.001 0.000 0.216 541 G C 1.805 176.680 174.900 -0.042 0.000 1.162 541 G CA 1.245 46.337 45.100 -0.013 0.000 0.777 541 G HN 0.504 nan 8.290 nan 0.000 0.539 542 S N 0.539 116.201 115.700 -0.064 0.000 2.368 542 S HA -0.017 4.453 4.470 0.001 0.000 0.225 542 S C 1.657 176.030 174.600 -0.378 0.000 1.030 542 S CA 0.928 58.984 58.200 -0.239 0.000 0.999 542 S CB -0.297 62.703 63.200 -0.334 0.000 0.844 542 S HN 0.351 nan 8.310 nan 0.000 0.459 543 F N 1.310 121.216 119.950 -0.073 0.000 2.695 543 F HA 0.334 4.862 4.527 0.001 0.000 0.303 543 F C 0.856 176.621 175.800 -0.058 0.000 1.091 543 F CA -0.490 57.472 58.000 -0.063 0.000 1.300 543 F CB -0.686 38.272 39.000 -0.070 0.000 1.071 543 F HN 0.165 nan 8.300 nan 0.000 0.578 544 N N 1.956 120.697 118.700 0.069 0.000 2.648 544 N HA -0.194 4.547 4.740 0.001 0.000 0.265 544 N C -1.254 174.281 175.510 0.041 0.000 1.100 544 N CA -0.160 52.910 53.050 0.033 0.000 0.715 544 N CB -0.793 37.702 38.487 0.014 0.000 0.881 544 N HN 0.249 nan 8.380 nan 0.000 0.548 545 L N 0.836 122.074 121.223 0.024 0.000 2.341 545 L HA 0.455 4.795 4.340 0.001 0.000 0.267 545 L C 0.205 177.069 176.870 -0.009 0.000 1.009 545 L CA -1.003 53.834 54.840 -0.005 0.000 0.819 545 L CB 1.606 43.636 42.059 -0.048 0.000 1.323 545 L HN 0.226 nan 8.230 nan 0.000 0.425 546 D N 1.956 122.358 120.400 0.003 0.000 2.264 546 D HA 0.180 4.820 4.640 0.001 0.000 0.249 546 D C -1.986 174.351 176.300 0.061 0.000 1.070 546 D CA -1.641 52.378 54.000 0.031 0.000 0.912 546 D CB 2.418 43.233 40.800 0.026 0.000 1.193 546 D HN 0.171 nan 8.370 nan 0.000 0.427 547 P HA -0.241 nan 4.420 nan 0.000 0.217 547 P C 1.569 179.002 177.300 0.223 0.000 1.162 547 P CA 2.374 65.658 63.100 0.305 0.000 0.901 547 P CB -0.032 31.817 31.700 0.248 0.000 0.793 548 S N -0.587 115.175 115.700 0.104 0.000 2.387 548 S HA -0.266 4.205 4.470 0.001 0.000 0.230 548 S C 1.878 176.493 174.600 0.024 0.000 1.035 548 S CA 1.612 59.843 58.200 0.052 0.000 1.014 548 S CB -1.321 61.897 63.200 0.029 0.000 0.836 548 S HN 0.266 nan 8.310 nan 0.000 0.466 549 E N 0.757 120.966 120.200 0.014 0.000 2.047 549 E HA -0.040 4.311 4.350 0.001 0.000 0.191 549 E C 2.116 178.684 176.600 -0.053 0.000 0.987 549 E CA 1.110 57.494 56.400 -0.026 0.000 0.799 549 E CB -0.322 29.357 29.700 -0.034 0.000 0.752 549 E HN 0.407 nan 8.360 nan 0.000 0.449 550 L N 1.766 122.956 121.223 -0.054 0.000 2.046 550 L HA -0.192 4.149 4.340 0.001 0.000 0.208 550 L C 2.178 179.019 176.870 -0.048 0.000 1.077 550 L CA 1.901 56.653 54.840 -0.147 0.000 0.747 550 L CB -0.438 41.361 42.059 -0.434 0.000 0.896 550 L HN 0.073 nan 8.230 nan 0.000 0.432 551 E N -0.876 119.397 120.200 0.122 0.000 2.085 551 E HA -0.303 4.048 4.350 0.001 0.000 0.194 551 E C 2.063 178.437 176.600 -0.376 0.000 0.994 551 E CA 1.398 57.759 56.400 -0.065 0.000 0.801 551 E CB -0.025 29.622 29.700 -0.088 0.000 0.743 551 E HN 0.522 nan 8.360 nan 0.000 0.453 552 E N 0.306 120.394 120.200 -0.186 0.000 2.107 552 E HA -0.111 4.239 4.350 0.001 0.000 0.191 552 E C 1.975 178.550 176.600 -0.042 0.000 0.982 552 E CA 0.789 57.123 56.400 -0.110 0.000 0.809 552 E CB -0.181 29.493 29.700 -0.044 0.000 0.756 552 E HN 0.308 nan 8.360 nan 0.000 0.459 553 L N -0.122 121.054 121.223 -0.078 0.000 2.046 553 L HA -0.161 4.180 4.340 0.001 0.000 0.208 553 L C 2.440 179.300 176.870 -0.017 0.000 1.077 553 L CA 0.978 55.787 54.840 -0.053 0.000 0.747 553 L CB -0.395 41.588 42.059 -0.126 0.000 0.896 553 L HN 0.208 nan 8.230 nan 0.000 0.432 554 L N -1.306 119.841 121.223 -0.127 0.000 2.027 554 L HA -0.240 4.101 4.340 0.001 0.000 0.206 554 L C 2.513 179.409 176.870 0.044 0.000 1.074 554 L CA 1.431 56.143 54.840 -0.213 0.000 0.745 554 L CB -0.905 40.813 42.059 -0.568 0.000 0.898 554 L HN 0.365 nan 8.230 nan 0.000 0.433 555 H N -2.020 117.070 119.070 0.034 0.000 2.421 555 H HA -0.229 4.328 4.556 0.001 0.000 0.298 555 H C 2.117 177.502 175.328 0.094 0.000 1.087 555 H CA 1.374 57.480 56.048 0.098 0.000 1.330 555 H CB 0.075 29.903 29.762 0.109 0.000 1.388 555 H HN 0.273 nan 8.280 nan 0.000 0.526 556 Y N 1.495 121.852 120.300 0.096 0.000 2.200 556 Y HA -0.168 4.382 4.550 0.001 0.000 0.290 556 Y C 2.190 178.095 175.900 0.009 0.000 1.137 556 Y CA 1.027 59.149 58.100 0.037 0.000 1.163 556 Y CB -0.382 38.079 38.460 0.002 0.000 0.988 556 Y HN 0.055 nan 8.280 nan 0.000 0.518 557 L N -1.163 120.069 121.223 0.015 0.000 2.131 557 L HA -0.207 4.134 4.340 0.001 0.000 0.210 557 L C 2.262 179.060 176.870 -0.119 0.000 1.092 557 L CA 0.924 55.704 54.840 -0.100 0.000 0.759 557 L CB -0.644 41.370 42.059 -0.074 0.000 0.903 557 L HN 0.144 nan 8.230 nan 0.000 0.435 558 V N -0.298 119.597 119.914 -0.032 0.000 2.307 558 V HA -0.238 3.883 4.120 0.001 0.000 0.245 558 V C 2.576 178.628 176.094 -0.070 0.000 1.045 558 V CA 1.592 63.885 62.300 -0.011 0.000 1.024 558 V CB -0.534 31.340 31.823 0.085 0.000 0.651 558 V HN 0.397 nan 8.190 nan 0.000 0.449 559 R N -0.062 120.383 120.500 -0.091 0.000 2.096 559 R HA -0.124 4.217 4.340 0.001 0.000 0.235 559 R C 2.037 178.229 176.300 -0.179 0.000 1.127 559 R CA 1.150 57.179 56.100 -0.118 0.000 0.968 559 R CB -0.210 30.027 30.300 -0.105 0.000 0.861 559 R HN 0.444 nan 8.270 nan 0.000 0.440 560 E N -0.410 119.615 120.200 -0.291 0.000 2.511 560 E HA -0.002 4.349 4.350 0.001 0.000 0.196 560 E C 0.978 177.480 176.600 -0.162 0.000 1.066 560 E CA 0.691 56.926 56.400 -0.275 0.000 0.871 560 E CB 0.260 29.720 29.700 -0.399 0.000 0.863 560 E HN 0.553 nan 8.360 nan 0.000 0.520 561 G N 0.603 109.322 108.800 -0.134 0.000 2.153 561 G HA2 -0.306 3.654 3.960 0.001 0.000 0.252 561 G HA3 -0.306 3.654 3.960 0.001 0.000 0.252 561 G C 1.095 175.915 174.900 -0.133 0.000 0.994 561 G CA 0.544 45.581 45.100 -0.104 0.000 0.698 561 G HN 0.297 nan 8.290 nan 0.000 0.521 562 V N -0.343 119.473 119.914 -0.163 0.000 2.599 562 V HA 0.340 4.460 4.120 0.001 0.000 0.245 562 V C 1.564 177.447 176.094 -0.351 0.000 1.046 562 V CA 1.591 63.748 62.300 -0.238 0.000 1.065 562 V CB -0.046 31.686 31.823 -0.151 0.000 0.703 562 V HN 0.401 nan 8.190 nan 0.000 0.464 563 L N -0.647 120.450 121.223 -0.209 0.000 2.303 563 L HA 0.677 5.017 4.340 0.001 0.000 0.266 563 L C -1.120 175.720 176.870 -0.050 0.000 1.011 563 L CA -0.701 54.044 54.840 -0.157 0.000 0.818 563 L CB 2.311 44.279 42.059 -0.152 0.000 1.326 563 L HN -0.168 nan 8.230 nan 0.000 0.435 564 V N 1.012 120.918 119.914 -0.013 0.000 2.638 564 V HA 0.282 4.402 4.120 0.001 0.000 0.306 564 V C -0.346 175.656 176.094 -0.154 0.000 1.052 564 V CA -0.884 61.370 62.300 -0.077 0.000 0.885 564 V CB 2.013 33.751 31.823 -0.142 0.000 0.999 564 V HN 0.620 nan 8.190 nan 0.000 0.424 565 K N 3.890 124.137 120.400 -0.254 0.000 2.312 565 K HA 0.355 4.676 4.320 0.001 0.000 0.287 565 K C 0.424 176.758 176.600 -0.444 0.000 1.062 565 K CA -0.399 55.577 56.287 -0.517 0.000 0.934 565 K CB 0.658 32.854 32.500 -0.507 0.000 1.027 565 K HN 0.535 nan 8.250 nan 0.000 0.478 566 I N 2.429 122.765 120.570 -0.391 0.000 2.628 566 I HA -0.017 4.154 4.170 0.001 0.000 0.255 566 I C 0.396 176.470 176.117 -0.073 0.000 1.119 566 I CA 0.695 61.780 61.300 -0.358 0.000 1.448 566 I CB -1.160 36.635 38.000 -0.341 0.000 1.133 566 I HN 0.792 nan 8.210 nan 0.000 0.438 567 N N -1.105 117.567 118.700 -0.046 0.000 3.227 567 N HA 0.020 4.761 4.740 0.001 0.000 0.241 567 N C -0.292 175.192 175.510 -0.043 0.000 1.480 567 N CA -0.446 52.604 53.050 -0.001 0.000 0.886 567 N CB 0.330 38.868 38.487 0.086 0.000 1.406 567 N HN -0.311 nan 8.380 nan 0.000 0.514 568 D N -0.162 120.222 120.400 -0.027 0.000 2.228 568 D HA -0.141 4.500 4.640 0.001 0.000 0.203 568 D C 1.018 177.317 176.300 -0.002 0.000 0.988 568 D CA 1.484 55.468 54.000 -0.026 0.000 0.864 568 D CB 0.327 41.102 40.800 -0.041 0.000 0.928 568 D HN 0.673 nan 8.370 nan 0.000 0.469 569 E N -1.319 118.850 120.200 -0.051 0.000 2.102 569 E HA 0.026 4.377 4.350 0.001 0.000 0.190 569 E C -0.170 176.327 176.600 -0.171 0.000 0.971 569 E CA 0.171 56.448 56.400 -0.206 0.000 0.821 569 E CB 0.300 29.696 29.700 -0.507 0.000 0.777 569 E HN 0.159 nan 8.360 nan 0.000 0.460 570 F N 0.323 120.448 119.950 0.292 0.000 2.444 570 F HA 0.361 4.889 4.527 0.001 0.000 0.342 570 F C -0.665 175.337 175.800 0.338 0.000 1.121 570 F CA -1.096 57.155 58.000 0.419 0.000 0.997 570 F CB 1.010 40.301 39.000 0.485 0.000 1.130 570 F HN -0.089 nan 8.300 nan 0.000 0.454 571 Y N 1.170 121.835 120.300 0.607 0.000 2.420 571 Y HA 0.445 4.996 4.550 0.001 0.000 0.334 571 Y C -0.874 175.326 175.900 0.500 0.000 1.094 571 Y CA -1.051 57.248 58.100 0.331 0.000 1.126 571 Y CB 1.484 39.938 38.460 -0.009 0.000 1.217 571 Y HN 0.479 nan 8.280 nan 0.000 0.462 572 W N 0.980 122.349 121.300 0.115 0.000 2.761 572 W HA 0.329 4.989 4.660 0.001 0.000 0.340 572 W C -0.527 176.028 176.519 0.060 0.000 1.072 572 W CA -1.342 56.093 57.345 0.150 0.000 1.215 572 W CB 0.735 30.230 29.460 0.059 0.000 1.420 572 W HN 0.494 nan 8.180 nan 0.000 0.519 573 H N 2.180 121.392 119.070 0.237 0.000 2.848 573 H HA 0.067 4.624 4.556 0.001 0.000 0.341 573 H C 1.811 177.241 175.328 0.171 0.000 1.060 573 H CA 0.927 57.060 56.048 0.141 0.000 1.444 573 H CB 1.011 30.847 29.762 0.123 0.000 1.446 573 H HN 0.551 nan 8.280 nan 0.000 0.583 574 R N 2.778 123.133 120.500 -0.241 0.000 2.103 574 R HA -0.248 4.093 4.340 0.001 0.000 0.242 574 R C 1.737 178.138 176.300 0.168 0.000 1.142 574 R CA 2.123 58.200 56.100 -0.038 0.000 0.960 574 R CB -0.051 30.166 30.300 -0.138 0.000 0.858 574 R HN 0.711 nan 8.270 nan 0.000 0.439 575 Q N 0.041 120.082 119.800 0.402 0.000 2.079 575 Q HA -0.004 4.336 4.340 0.001 0.000 0.200 575 Q C 1.972 178.166 176.000 0.322 0.000 0.974 575 Q CA 2.035 58.044 55.803 0.344 0.000 0.840 575 Q CB -0.279 28.648 28.738 0.315 0.000 0.898 575 Q HN 0.481 nan 8.270 nan 0.000 0.430 576 A N 0.157 123.208 122.820 0.385 0.000 1.908 576 A HA -0.200 4.121 4.320 0.001 0.000 0.218 576 A C 1.994 179.980 177.584 0.671 0.000 1.181 576 A CA 1.644 53.943 52.037 0.436 0.000 0.627 576 A CB -0.941 18.249 19.000 0.317 0.000 0.818 576 A HN 0.460 nan 8.150 nan 0.000 0.445 577 L N 0.081 121.638 121.223 0.558 0.000 2.017 577 L HA -0.038 4.303 4.340 0.001 0.000 0.208 577 L C 2.442 179.421 176.870 0.180 0.000 1.073 577 L CA 2.482 57.551 54.840 0.381 0.000 0.745 577 L CB -1.175 40.989 42.059 0.175 0.000 0.894 577 L HN 0.305 nan 8.230 nan 0.000 0.432 578 G N -1.231 107.666 108.800 0.161 0.000 2.442 578 G HA2 -0.231 3.730 3.960 0.001 0.000 0.219 578 G HA3 -0.231 3.730 3.960 0.001 0.000 0.219 578 G C 1.452 176.423 174.900 0.120 0.000 1.141 578 G CA 0.733 45.884 45.100 0.085 0.000 0.763 578 G HN 0.495 nan 8.290 nan 0.000 0.554 579 E N 0.658 121.006 120.200 0.246 0.000 2.107 579 E HA -0.027 4.324 4.350 0.001 0.000 0.191 579 E C 2.967 179.728 176.600 0.268 0.000 0.982 579 E CA 0.832 57.419 56.400 0.313 0.000 0.809 579 E CB -0.251 29.727 29.700 0.464 0.000 0.756 579 E HN 0.389 nan 8.360 nan 0.000 0.459 580 A N 1.550 124.490 122.820 0.200 0.000 1.972 580 A HA -0.180 4.141 4.320 0.001 0.000 0.219 580 A C 2.130 179.609 177.584 -0.176 0.000 1.169 580 A CA 1.192 53.068 52.037 -0.270 0.000 0.635 580 A CB -0.391 18.407 19.000 -0.337 0.000 0.810 580 A HN 0.078 nan 8.150 nan 0.000 0.446 581 R N -0.961 119.465 120.500 -0.123 0.000 2.115 581 R HA -0.114 4.226 4.340 0.001 0.000 0.230 581 R C 2.146 178.447 176.300 0.002 0.000 1.111 581 R CA 1.453 57.432 56.100 -0.202 0.000 0.976 581 R CB -0.158 29.860 30.300 -0.471 0.000 0.870 581 R HN 0.550 nan 8.270 nan 0.000 0.445 582 E N 0.037 120.252 120.200 0.026 0.000 2.107 582 E HA -0.098 4.253 4.350 0.001 0.000 0.191 582 E C 1.799 178.423 176.600 0.041 0.000 0.982 582 E CA 0.830 57.271 56.400 0.069 0.000 0.809 582 E CB 0.096 29.845 29.700 0.082 0.000 0.756 582 E HN 0.015 nan 8.360 nan 0.000 0.459 583 V N 0.646 120.557 119.914 -0.004 0.000 2.295 583 V HA -0.247 3.874 4.120 0.001 0.000 0.246 583 V C 2.280 178.310 176.094 -0.107 0.000 1.049 583 V CA 1.709 63.976 62.300 -0.055 0.000 1.024 583 V CB -0.408 31.326 31.823 -0.149 0.000 0.648 583 V HN 0.316 nan 8.190 nan 0.000 0.447 584 I N -0.241 120.253 120.570 -0.126 0.000 2.286 584 I HA -0.271 3.900 4.170 0.001 0.000 0.248 584 I C 2.585 178.649 176.117 -0.088 0.000 1.115 584 I CA 1.707 62.896 61.300 -0.185 0.000 1.392 584 I CB -0.380 37.569 38.000 -0.086 0.000 1.065 584 I HN 0.302 nan 8.210 nan 0.000 0.418 585 K N 1.389 121.834 120.400 0.076 0.000 2.032 585 K HA -0.217 4.104 4.320 0.001 0.000 0.209 585 K C 1.746 178.349 176.600 0.005 0.000 1.048 585 K CA 2.047 58.383 56.287 0.081 0.000 0.927 585 K CB -0.146 32.452 32.500 0.162 0.000 0.712 585 K HN 0.410 nan 8.250 nan 0.000 0.441 586 N N 0.394 119.091 118.700 -0.005 0.000 2.188 586 N HA -0.161 4.579 4.740 0.001 0.000 0.184 586 N C 1.752 177.235 175.510 -0.045 0.000 1.018 586 N CA 0.793 53.834 53.050 -0.015 0.000 0.858 586 N CB -0.072 38.412 38.487 -0.005 0.000 0.989 586 N HN 0.105 nan 8.380 nan 0.000 0.426 587 L N 1.140 122.298 121.223 -0.108 0.000 2.093 587 L HA 0.042 4.382 4.340 0.001 0.000 0.208 587 L C 1.998 178.815 176.870 -0.089 0.000 1.085 587 L CA 1.239 55.991 54.840 -0.147 0.000 0.755 587 L CB -0.457 41.409 42.059 -0.322 0.000 0.904 587 L HN 0.030 nan 8.230 nan 0.000 0.435 588 A N -1.804 120.972 122.820 -0.075 0.000 2.209 588 A HA -0.035 4.286 4.320 0.001 0.000 0.212 588 A C 2.322 179.935 177.584 0.048 0.000 1.158 588 A CA 1.176 53.261 52.037 0.080 0.000 0.742 588 A CB -0.648 18.421 19.000 0.114 0.000 0.790 588 A HN 0.483 nan 8.150 nan 0.000 0.472 589 S N -0.156 115.553 115.700 0.014 0.000 2.382 589 S HA -0.122 4.348 4.470 0.001 0.000 0.228 589 S C 2.075 176.685 174.600 0.018 0.000 1.027 589 S CA 1.884 60.091 58.200 0.012 0.000 0.991 589 S CB -0.330 62.874 63.200 0.006 0.000 0.823 589 S HN 0.885 nan 8.310 nan 0.000 0.469 590 T N -1.065 113.504 114.554 0.024 0.000 3.169 590 T HA 0.520 4.871 4.350 0.001 0.000 0.250 590 T C 0.692 175.413 174.700 0.035 0.000 1.111 590 T CA 0.470 62.586 62.100 0.025 0.000 1.010 590 T CB 0.062 68.944 68.868 0.024 0.000 0.984 590 T HN 0.513 nan 8.240 nan 0.000 0.537 591 G N 1.138 109.967 108.800 0.048 0.000 2.353 591 G HA2 0.279 4.240 3.960 0.001 0.000 0.424 591 G HA3 0.279 4.240 3.960 0.001 0.000 0.424 591 G C -3.163 171.788 174.900 0.085 0.000 1.320 591 G CA -1.113 44.016 45.100 0.047 0.000 0.995 591 G HN 0.178 nan 8.290 nan 0.000 0.580 592 P HA 0.543 nan 4.420 nan 0.000 0.269 592 P C -0.481 176.865 177.300 0.076 0.000 1.217 592 P CA 0.094 63.194 63.100 -0.001 0.000 0.783 592 P CB 0.185 31.840 31.700 -0.075 0.000 0.898 593 F N -1.726 118.212 119.950 -0.019 0.000 2.588 593 F HA 0.792 5.320 4.527 0.001 0.000 0.310 593 F C -0.048 175.747 175.800 -0.008 0.000 1.082 593 F CA -1.144 56.849 58.000 -0.011 0.000 0.929 593 F CB 0.828 39.822 39.000 -0.009 0.000 1.254 593 F HN 0.342 nan 8.300 nan 0.000 0.455 594 G N 1.515 110.396 108.800 0.136 0.000 2.502 594 G HA2 0.394 4.355 3.960 0.001 0.000 0.305 594 G HA3 0.394 4.355 3.960 0.001 0.000 0.305 594 G C 0.128 175.145 174.900 0.196 0.000 1.190 594 G CA -0.674 44.461 45.100 0.059 0.000 0.933 594 G HN 0.999 nan 8.290 nan 0.000 0.503 595 L N 1.178 122.467 121.223 0.110 0.000 2.043 595 L HA -0.090 4.251 4.340 0.001 0.000 0.212 595 L C 2.861 179.809 176.870 0.130 0.000 1.075 595 L CA 2.981 57.902 54.840 0.136 0.000 0.752 595 L CB -0.727 41.379 42.059 0.078 0.000 0.891 595 L HN 0.562 nan 8.230 nan 0.000 0.432 596 A N -0.812 122.068 122.820 0.100 0.000 1.933 596 A HA -0.222 4.098 4.320 0.001 0.000 0.218 596 A C 2.118 179.753 177.584 0.085 0.000 1.175 596 A CA 1.852 53.938 52.037 0.081 0.000 0.628 596 A CB -0.600 18.438 19.000 0.063 0.000 0.814 596 A HN 0.630 nan 8.150 nan 0.000 0.444 597 E N -0.204 120.063 120.200 0.112 0.000 2.158 597 E HA 0.091 4.442 4.350 0.001 0.000 0.191 597 E C 2.177 178.799 176.600 0.038 0.000 0.982 597 E CA 0.870 57.322 56.400 0.087 0.000 0.823 597 E CB -0.269 29.505 29.700 0.123 0.000 0.766 597 E HN 0.596 nan 8.360 nan 0.000 0.468 598 A N 1.580 124.447 122.820 0.078 0.000 1.930 598 A HA -0.161 4.160 4.320 0.001 0.000 0.217 598 A C 2.124 179.697 177.584 -0.018 0.000 1.175 598 A CA 1.209 53.222 52.037 -0.040 0.000 0.627 598 A CB -0.307 18.745 19.000 0.088 0.000 0.815 598 A HN 0.018 nan 8.150 nan 0.000 0.443 599 R N 0.421 120.948 120.500 0.045 0.000 2.070 599 R HA -0.149 4.191 4.340 0.001 0.000 0.233 599 R C 1.298 177.627 176.300 0.049 0.000 1.137 599 R CA 2.124 58.260 56.100 0.059 0.000 0.945 599 R CB -0.886 29.462 30.300 0.079 0.000 0.845 599 R HN 0.454 nan 8.270 nan 0.000 0.430 600 D N 0.680 121.105 120.400 0.042 0.000 2.104 600 D HA -0.142 4.499 4.640 0.001 0.000 0.194 600 D C 1.780 178.097 176.300 0.028 0.000 0.994 600 D CA 1.798 55.821 54.000 0.039 0.000 0.830 600 D CB -0.404 40.417 40.800 0.034 0.000 0.959 600 D HN 0.371 nan 8.370 nan 0.000 0.452 601 A N 0.360 123.176 122.820 -0.007 0.000 1.978 601 A HA -0.119 4.202 4.320 0.001 0.000 0.220 601 A C 2.288 179.866 177.584 -0.011 0.000 1.170 601 A CA 1.035 53.054 52.037 -0.030 0.000 0.636 601 A CB -0.589 18.348 19.000 -0.105 0.000 0.810 601 A HN 0.249 nan 8.150 nan 0.000 0.448 602 L N -1.697 119.511 121.223 -0.025 0.000 2.529 602 L HA 0.237 4.578 4.340 0.001 0.000 0.223 602 L C 1.648 178.654 176.870 0.226 0.000 1.113 602 L CA 0.464 55.303 54.840 -0.000 0.000 0.861 602 L CB -0.099 41.841 42.059 -0.198 0.000 1.012 602 L HN 0.535 nan 8.230 nan 0.000 0.461 603 G N 0.165 109.051 108.800 0.143 0.000 2.179 603 G HA2 -0.314 3.647 3.960 0.001 0.000 0.257 603 G HA3 -0.314 3.647 3.960 0.001 0.000 0.257 603 G C 0.431 175.418 174.900 0.146 0.000 1.010 603 G CA 0.635 45.818 45.100 0.138 0.000 0.736 603 G HN 0.360 nan 8.290 nan 0.000 0.513 604 S N -1.188 114.604 115.700 0.154 0.000 2.496 604 S HA 0.891 5.362 4.470 0.001 0.000 0.260 604 S C 0.736 175.438 174.600 0.169 0.000 1.122 604 S CA 0.878 59.177 58.200 0.166 0.000 1.019 604 S CB 1.164 64.482 63.200 0.196 0.000 1.226 604 S HN 1.805 nan 8.310 nan 0.000 0.502 605 S N -0.921 114.920 115.700 0.235 0.000 2.588 605 S HA 0.521 4.992 4.470 0.001 0.000 0.275 605 S C 0.337 175.034 174.600 0.161 0.000 1.130 605 S CA -0.864 57.450 58.200 0.190 0.000 0.855 605 S CB 1.349 64.673 63.200 0.206 0.000 1.116 605 S HN 0.660 nan 8.310 nan 0.000 0.472 606 R N 1.055 121.614 120.500 0.099 0.000 2.103 606 R HA -0.132 4.209 4.340 0.001 0.000 0.242 606 R C 2.185 178.513 176.300 0.048 0.000 1.142 606 R CA 1.853 57.998 56.100 0.075 0.000 0.960 606 R CB -0.463 29.870 30.300 0.056 0.000 0.858 606 R HN 0.794 nan 8.270 nan 0.000 0.439 607 K N 0.270 120.658 120.400 -0.020 0.000 2.113 607 K HA -0.210 4.111 4.320 0.001 0.000 0.208 607 K C 1.338 177.814 176.600 -0.207 0.000 1.047 607 K CA 1.676 57.883 56.287 -0.134 0.000 0.928 607 K CB -0.020 32.306 32.500 -0.290 0.000 0.716 607 K HN 0.302 nan 8.250 nan 0.000 0.446 608 Y N -0.741 119.568 120.300 0.016 0.000 2.503 608 Y HA -0.016 4.535 4.550 0.001 0.000 0.277 608 Y C 2.098 178.064 175.900 0.111 0.000 1.102 608 Y CA 0.015 58.089 58.100 -0.043 0.000 1.261 608 Y CB 0.472 38.900 38.460 -0.052 0.000 1.096 608 Y HN -0.174 nan 8.280 nan 0.000 0.546 609 V N -0.336 119.725 119.914 0.245 0.000 2.407 609 V HA -0.218 3.903 4.120 0.001 0.000 0.245 609 V C 2.178 178.341 176.094 0.115 0.000 1.041 609 V CA 1.080 63.486 62.300 0.177 0.000 1.040 609 V CB -0.582 31.323 31.823 0.136 0.000 0.671 609 V HN 0.277 nan 8.190 nan 0.000 0.455 610 L N 1.302 122.586 121.223 0.102 0.000 2.013 610 L HA -0.087 4.254 4.340 0.001 0.000 0.212 610 L C -0.195 176.722 176.870 0.078 0.000 1.073 610 L CA 2.554 57.443 54.840 0.082 0.000 0.753 610 L CB -1.903 40.200 42.059 0.072 0.000 0.890 610 L HN 0.251 nan 8.230 nan 0.000 0.432 611 P HA -0.147 nan 4.420 nan 0.000 0.220 611 P C 1.881 179.192 177.300 0.018 0.000 1.148 611 P CA 1.075 64.242 63.100 0.112 0.000 0.803 611 P CB -0.053 31.787 31.700 0.234 0.000 0.782 612 L N -1.176 120.008 121.223 -0.066 0.000 2.072 612 L HA -0.068 4.273 4.340 0.001 0.000 0.205 612 L C 2.023 178.852 176.870 -0.068 0.000 1.079 612 L CA 1.746 56.420 54.840 -0.277 0.000 0.752 612 L CB -1.220 40.570 42.059 -0.448 0.000 0.906 612 L HN -0.143 nan 8.230 nan 0.000 0.436 613 L N -0.606 120.621 121.223 0.006 0.000 2.141 613 L HA -0.142 4.198 4.340 0.001 0.000 0.209 613 L C 2.477 179.368 176.870 0.034 0.000 1.094 613 L CA 1.242 56.118 54.840 0.059 0.000 0.763 613 L CB -0.659 41.461 42.059 0.101 0.000 0.908 613 L HN 0.355 nan 8.230 nan 0.000 0.437 614 E N -0.625 119.594 120.200 0.032 0.000 2.106 614 E HA -0.250 4.101 4.350 0.001 0.000 0.192 614 E C 1.993 178.593 176.600 -0.001 0.000 0.984 614 E CA 1.235 57.645 56.400 0.016 0.000 0.806 614 E CB -0.138 29.583 29.700 0.034 0.000 0.750 614 E HN 0.466 nan 8.360 nan 0.000 0.458 615 Y N 1.351 121.602 120.300 -0.082 0.000 2.200 615 Y HA -0.135 4.416 4.550 0.001 0.000 0.290 615 Y C 1.827 177.678 175.900 -0.082 0.000 1.137 615 Y CA 1.213 59.249 58.100 -0.108 0.000 1.163 615 Y CB -0.117 38.224 38.460 -0.197 0.000 0.988 615 Y HN -0.075 nan 8.280 nan 0.000 0.518 616 L N -0.070 121.042 121.223 -0.184 0.000 2.141 616 L HA -0.176 4.165 4.340 0.001 0.000 0.209 616 L C 1.935 178.743 176.870 -0.104 0.000 1.094 616 L CA 1.246 55.994 54.840 -0.154 0.000 0.763 616 L CB -0.555 41.568 42.059 0.107 0.000 0.908 616 L HN 0.203 nan 8.230 nan 0.000 0.437 617 D N -0.302 120.048 120.400 -0.084 0.000 2.117 617 D HA -0.217 4.424 4.640 0.001 0.000 0.198 617 D C 2.144 178.372 176.300 -0.120 0.000 0.982 617 D CA 1.028 54.983 54.000 -0.075 0.000 0.828 617 D CB -0.042 40.721 40.800 -0.061 0.000 0.967 617 D HN 0.197 nan 8.370 nan 0.000 0.464 618 Q N 0.803 120.496 119.800 -0.179 0.000 2.124 618 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 618 Q C 1.853 177.721 176.000 -0.220 0.000 0.977 618 Q CA 1.069 56.760 55.803 -0.187 0.000 0.850 618 Q CB -0.040 28.582 28.738 -0.193 0.000 0.901 618 Q HN 0.303 nan 8.270 nan 0.000 0.429 619 V N -2.679 117.031 119.914 -0.340 0.000 3.633 619 V HA 0.254 4.375 4.120 0.001 0.000 0.283 619 V C 0.035 176.063 176.094 -0.110 0.000 1.305 619 V CA 0.442 62.590 62.300 -0.254 0.000 1.153 619 V CB -0.866 30.734 31.823 -0.372 0.000 0.950 619 V HN 0.421 nan 8.190 nan 0.000 0.432 620 K N -1.219 119.129 120.400 -0.087 0.000 3.117 620 K HA -0.268 4.053 4.320 0.001 0.000 0.269 620 K C 0.358 176.975 176.600 0.028 0.000 1.098 620 K CA 1.029 57.295 56.287 -0.035 0.000 0.785 620 K CB -2.127 30.350 32.500 -0.039 0.000 1.242 620 K HN 0.645 nan 8.250 nan 0.000 0.491 621 F N 0.928 120.818 119.950 -0.101 0.000 2.317 621 F HA 0.006 4.533 4.527 0.001 0.000 0.293 621 F C 1.364 177.146 175.800 -0.030 0.000 1.085 621 F CA 1.329 59.294 58.000 -0.058 0.000 1.390 621 F CB 0.491 39.456 39.000 -0.058 0.000 1.077 621 F HN 0.120 nan 8.300 nan 0.000 0.517 622 T N -1.151 113.394 114.554 -0.016 0.000 2.916 622 T HA 0.527 4.878 4.350 0.001 0.000 0.292 622 T C -0.916 173.739 174.700 -0.075 0.000 1.064 622 T CA -0.964 61.086 62.100 -0.085 0.000 1.011 622 T CB 2.415 71.319 68.868 0.059 0.000 1.152 622 T HN 0.247 nan 8.240 nan 0.000 0.510 623 R N 0.355 120.793 120.500 -0.104 0.000 2.532 623 R HA 0.530 4.870 4.340 0.001 0.000 0.297 623 R C -0.814 175.410 176.300 -0.126 0.000 0.984 623 R CA -0.838 55.203 56.100 -0.099 0.000 0.884 623 R CB 1.681 31.926 30.300 -0.093 0.000 1.182 623 R HN 0.830 nan 8.270 nan 0.000 0.442 624 R N 3.568 124.001 120.500 -0.112 0.000 2.254 624 R HA 0.365 4.706 4.340 0.001 0.000 0.318 624 R C -1.392 174.845 176.300 -0.105 0.000 1.031 624 R CA -0.355 55.667 56.100 -0.130 0.000 0.905 624 R CB 1.254 31.490 30.300 -0.107 0.000 1.050 624 R HN 0.313 nan 8.270 nan 0.000 0.456 625 V N 6.184 126.030 119.914 -0.115 0.000 2.376 625 V HA 0.485 4.606 4.120 0.001 0.000 0.287 625 V C 0.941 176.985 176.094 -0.083 0.000 1.015 625 V CA 0.371 62.619 62.300 -0.087 0.000 0.834 625 V CB 0.705 32.478 31.823 -0.084 0.000 1.001 625 V HN 1.173 nan 8.190 nan 0.000 0.428 626 G N 5.311 114.072 108.800 -0.064 0.000 2.543 626 G HA2 -0.245 3.715 3.960 0.001 0.000 0.286 626 G HA3 -0.245 3.715 3.960 0.001 0.000 0.286 626 G C 0.122 174.984 174.900 -0.063 0.000 1.153 626 G CA 0.569 45.635 45.100 -0.056 0.000 0.968 626 G HN 0.630 nan 8.290 nan 0.000 0.544 627 D N 1.664 122.024 120.400 -0.066 0.000 2.593 627 D HA 0.384 5.025 4.640 0.001 0.000 0.241 627 D C 0.649 176.888 176.300 -0.102 0.000 1.257 627 D CA 0.253 54.213 54.000 -0.067 0.000 0.828 627 D CB 0.457 41.233 40.800 -0.041 0.000 1.049 627 D HN 0.289 nan 8.370 nan 0.000 0.490 628 K N 0.041 120.351 120.400 -0.149 0.000 2.439 628 K HA 0.599 4.919 4.320 0.001 0.000 0.260 628 K C -0.097 176.294 176.600 -0.350 0.000 1.032 628 K CA -0.654 55.487 56.287 -0.244 0.000 0.882 628 K CB 2.687 35.078 32.500 -0.181 0.000 1.420 628 K HN -0.137 nan 8.250 nan 0.000 0.455 629 R N -0.203 119.920 120.500 -0.628 0.000 2.808 629 R HA 0.680 5.021 4.340 0.001 0.000 0.272 629 R C -1.252 174.728 176.300 -0.534 0.000 0.995 629 R CA -1.022 54.705 56.100 -0.621 0.000 0.917 629 R CB 2.271 32.086 30.300 -0.808 0.000 1.217 629 R HN 0.250 nan 8.270 nan 0.000 0.471 630 V N 1.684 121.441 119.914 -0.263 0.000 2.841 630 V HA 0.361 4.482 4.120 0.001 0.000 0.310 630 V C -0.842 175.200 176.094 -0.086 0.000 1.090 630 V CA -0.776 61.456 62.300 -0.113 0.000 0.930 630 V CB 2.525 34.286 31.823 -0.104 0.000 1.014 630 V HN 0.431 nan 8.190 nan 0.000 0.425 631 V N 6.105 125.981 119.914 -0.064 0.000 2.461 631 V HA 0.217 4.337 4.120 0.001 0.000 0.275 631 V C 0.894 176.838 176.094 -0.250 0.000 1.047 631 V CA 0.840 62.992 62.300 -0.247 0.000 0.955 631 V CB 1.518 33.156 31.823 -0.308 0.000 0.988 631 V HN 0.828 nan 8.190 nan 0.000 0.471 632 V N 3.788 123.524 119.914 -0.297 0.000 3.379 632 V HA 0.509 4.629 4.120 0.001 0.000 0.249 632 V C 0.903 176.877 176.094 -0.201 0.000 1.184 632 V CA 1.212 63.396 62.300 -0.194 0.000 1.106 632 V CB 0.222 31.964 31.823 -0.135 0.000 0.826 632 V HN 0.778 nan 8.190 nan 0.000 0.465 633 G N 1.439 110.041 108.800 -0.330 0.000 2.568 633 G HA2 0.567 4.528 3.960 0.001 0.000 0.293 633 G HA3 0.567 4.528 3.960 0.001 0.000 0.293 633 G C -0.751 174.089 174.900 -0.100 0.000 1.347 633 G CA -0.224 44.777 45.100 -0.166 0.000 1.039 633 G HN 0.769 nan 8.290 nan 0.000 0.523 634 N N 0.000 118.786 118.700 0.143 0.000 1.763 634 N HA 0.000 4.741 4.740 0.001 0.000 0.220 634 N CA 0.000 53.175 53.050 0.208 0.000 0.885 634 N CB 0.000 38.545 38.487 0.098 0.000 1.341 634 N HN 0.000 nan 8.380 nan 0.000 0.667