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_B DATA FIRST_RESID 511 DATA SEQUENCE GSETQKKLLK DLEDKYRVSR WQPPSFKEVA GSFNLDPSEL EELLHYLVRE DATA SEQUENCE GVLVKINDEF YWHRQALGEA REVIKNLAST GPFGLAEARD ALGSSRKYVL DATA SEQUENCE PLLEYLDQVK FTRRVGDKRV VV 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 3.960 3.960 -0.000 0.000 0.244 511 G C 0.000 174.892 174.900 -0.013 0.000 0.946 511 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 512 S N -0.866 114.826 115.700 -0.012 0.000 2.362 512 S HA -0.052 4.418 4.470 -0.000 0.000 0.221 512 S C 1.709 176.302 174.600 -0.011 0.000 1.032 512 S CA 1.825 60.015 58.200 -0.017 0.000 0.973 512 S CB -0.230 62.962 63.200 -0.013 0.000 0.849 512 S HN 0.687 nan 8.310 nan 0.000 0.465 513 E N 0.753 120.951 120.200 -0.004 0.000 2.204 513 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 513 E C 1.576 178.178 176.600 0.004 0.000 0.989 513 E CA 1.274 57.676 56.400 0.002 0.000 0.824 513 E CB -0.244 29.459 29.700 0.004 0.000 0.756 513 E HN 0.586 nan 8.360 nan 0.000 0.477 514 T N 0.341 114.896 114.554 0.001 0.000 2.857 514 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 514 T C 1.702 176.405 174.700 0.005 0.000 1.048 514 T CA 1.333 63.436 62.100 0.005 0.000 1.139 514 T CB -0.071 68.798 68.868 0.001 0.000 0.874 514 T HN 0.136 nan 8.240 nan 0.000 0.455 515 Q N 0.827 120.621 119.800 -0.009 0.000 2.123 515 Q HA -0.012 4.328 4.340 -0.000 0.000 0.199 515 Q C 2.187 178.179 176.000 -0.014 0.000 0.966 515 Q CA 1.234 57.024 55.803 -0.022 0.000 0.845 515 Q CB 0.014 28.720 28.738 -0.053 0.000 0.907 515 Q HN 0.108 nan 8.270 nan 0.000 0.439 516 K N 0.590 120.988 120.400 -0.005 0.000 2.063 516 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 516 K C 1.901 178.520 176.600 0.033 0.000 1.048 516 K CA 1.416 57.713 56.287 0.016 0.000 0.928 516 K CB -0.318 32.193 32.500 0.019 0.000 0.713 516 K HN 0.284 nan 8.250 nan 0.000 0.442 517 K N 1.044 121.462 120.400 0.031 0.000 2.057 517 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 517 K C 2.160 178.801 176.600 0.067 0.000 1.050 517 K CA 0.881 57.195 56.287 0.044 0.000 0.935 517 K CB -0.187 32.335 32.500 0.035 0.000 0.715 517 K HN 0.006 nan 8.250 nan 0.000 0.439 518 L N 1.667 122.929 121.223 0.064 0.000 2.079 518 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 518 L C 1.857 178.766 176.870 0.064 0.000 1.081 518 L CA 1.564 56.460 54.840 0.094 0.000 0.752 518 L CB -0.294 41.801 42.059 0.061 0.000 0.896 518 L HN 0.227 nan 8.230 nan 0.000 0.433 519 L N -0.885 120.363 121.223 0.042 0.000 2.156 519 L HA -0.108 4.231 4.340 -0.000 0.000 0.208 519 L C 2.483 179.398 176.870 0.074 0.000 1.095 519 L CA 0.687 55.557 54.840 0.049 0.000 0.770 519 L CB -0.598 41.511 42.059 0.084 0.000 0.914 519 L HN 0.188 nan 8.230 nan 0.000 0.439 520 K N -0.074 120.375 120.400 0.082 0.000 2.155 520 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 520 K C 1.500 178.166 176.600 0.111 0.000 1.052 520 K CA 0.994 57.334 56.287 0.088 0.000 0.948 520 K CB -0.263 32.279 32.500 0.070 0.000 0.728 520 K HN 0.331 nan 8.250 nan 0.000 0.448 521 D N 0.683 121.171 120.400 0.147 0.000 2.234 521 D HA -0.037 4.603 4.640 -0.000 0.000 0.205 521 D C 2.054 178.525 176.300 0.285 0.000 0.962 521 D CA 0.472 54.618 54.000 0.242 0.000 0.855 521 D CB 0.098 41.109 40.800 0.353 0.000 0.951 521 D HN 0.110 nan 8.370 nan 0.000 0.500 522 L N 0.798 122.075 121.223 0.090 0.000 2.044 522 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 522 L C 2.572 179.552 176.870 0.183 0.000 1.075 522 L CA 1.016 55.813 54.840 -0.072 0.000 0.747 522 L CB -0.312 41.628 42.059 -0.198 0.000 0.903 522 L HN -0.033 nan 8.230 nan 0.000 0.435 523 E N 0.392 120.692 120.200 0.168 0.000 2.049 523 E HA -0.291 4.059 4.350 -0.000 0.000 0.198 523 E C 1.716 178.460 176.600 0.240 0.000 1.007 523 E CA 1.845 58.391 56.400 0.242 0.000 0.809 523 E CB 0.042 29.857 29.700 0.192 0.000 0.749 523 E HN 0.366 nan 8.360 nan 0.000 0.450 524 D N 0.135 120.622 120.400 0.144 0.000 2.149 524 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 524 D C 1.872 178.203 176.300 0.051 0.000 0.990 524 D CA 1.223 55.262 54.000 0.066 0.000 0.839 524 D CB -0.202 40.632 40.800 0.056 0.000 0.948 524 D HN 0.067 nan 8.370 nan 0.000 0.460 525 K N -0.070 120.395 120.400 0.107 0.000 2.097 525 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 525 K C 1.871 178.396 176.600 -0.124 0.000 1.049 525 K CA 1.169 57.462 56.287 0.010 0.000 0.933 525 K CB -0.539 32.005 32.500 0.073 0.000 0.717 525 K HN 0.229 nan 8.250 nan 0.000 0.442 526 Y N -0.183 120.139 120.300 0.038 0.000 2.395 526 Y HA 0.054 4.603 4.550 -0.000 0.000 0.293 526 Y C 2.383 178.263 175.900 -0.034 0.000 1.123 526 Y CA 1.315 59.440 58.100 0.043 0.000 1.227 526 Y CB -0.054 38.495 38.460 0.149 0.000 1.012 526 Y HN 0.078 nan 8.280 nan 0.000 0.552 527 R N 0.032 120.532 120.500 0.000 0.000 2.066 527 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 527 R C 1.873 178.033 176.300 -0.234 0.000 1.131 527 R CA 1.648 57.562 56.100 -0.310 0.000 0.955 527 R CB -0.744 29.290 30.300 -0.443 0.000 0.851 527 R HN 0.118 nan 8.270 nan 0.000 0.432 528 V N 0.579 120.389 119.914 -0.173 0.000 2.261 528 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 528 V C 2.180 178.141 176.094 -0.221 0.000 1.047 528 V CA 2.232 64.424 62.300 -0.180 0.000 1.015 528 V CB -0.439 31.305 31.823 -0.131 0.000 0.642 528 V HN 0.421 nan 8.190 nan 0.000 0.446 529 S N -1.421 114.146 115.700 -0.221 0.000 2.442 529 S HA -0.114 4.356 4.470 -0.000 0.000 0.236 529 S C 1.515 175.900 174.600 -0.358 0.000 1.007 529 S CA 0.823 58.858 58.200 -0.275 0.000 0.965 529 S CB -0.203 62.828 63.200 -0.282 0.000 0.773 529 S HN 0.435 nan 8.310 nan 0.000 0.504 530 R N -0.387 119.910 120.500 -0.339 0.000 3.836 530 R HA -0.246 4.094 4.340 -0.000 0.000 0.376 530 R C 0.676 176.659 176.300 -0.528 0.000 0.342 530 R CA 2.442 58.285 56.100 -0.429 0.000 1.185 530 R CB -1.419 28.465 30.300 -0.693 0.000 0.886 530 R HN 0.497 nan 8.270 nan 0.000 0.568 531 W N 0.962 121.886 121.300 -0.627 0.000 3.290 531 W HA 0.196 4.855 4.660 -0.000 0.000 0.287 531 W C 0.318 176.308 176.519 -0.881 0.000 1.288 531 W CA 0.208 57.051 57.345 -0.837 0.000 1.725 531 W CB -0.012 29.250 29.460 -0.330 0.000 1.103 531 W HN 0.359 nan 8.180 nan 0.000 0.670 532 Q N 0.503 119.858 119.800 -0.741 0.000 3.048 532 Q HA 0.188 4.528 4.340 -0.000 0.000 0.337 532 Q C -2.354 173.176 176.000 -0.782 0.000 0.845 532 Q CA -1.472 53.545 55.803 -1.309 0.000 0.942 532 Q CB 1.103 29.209 28.738 -1.053 0.000 1.454 532 Q HN -0.168 nan 8.270 nan 0.000 0.392 533 P HA 0.072 nan 4.420 nan 0.000 0.269 533 P C -2.471 174.876 177.300 0.079 0.000 1.209 533 P CA -0.930 62.029 63.100 -0.236 0.000 0.776 533 P CB 0.564 32.192 31.700 -0.120 0.000 0.876 534 P HA 0.025 nan 4.420 nan 0.000 0.274 534 P C 0.153 177.676 177.300 0.372 0.000 1.237 534 P CA -0.039 63.149 63.100 0.147 0.000 0.793 534 P CB 0.545 32.203 31.700 -0.069 0.000 0.977 535 S N 1.145 117.048 115.700 0.337 0.000 2.655 535 S HA 0.148 4.617 4.470 -0.000 0.000 0.265 535 S C 1.140 175.858 174.600 0.196 0.000 1.240 535 S CA -0.480 57.819 58.200 0.165 0.000 0.986 535 S CB -0.073 63.107 63.200 -0.033 0.000 0.985 535 S HN 0.441 nan 8.310 nan 0.000 0.562 536 F N 1.615 121.607 119.950 0.071 0.000 2.065 536 F HA -0.099 4.428 4.527 -0.001 0.000 0.298 536 F C 2.377 178.211 175.800 0.058 0.000 1.112 536 F CA 2.055 60.114 58.000 0.098 0.000 1.212 536 F CB -0.440 38.610 39.000 0.082 0.000 0.975 536 F HN 0.662 nan 8.300 nan 0.000 0.476 537 K N 0.036 120.598 120.400 0.271 0.000 2.044 537 K HA -0.254 4.066 4.320 -0.000 0.000 0.210 537 K C 2.010 178.634 176.600 0.040 0.000 1.049 537 K CA 2.213 58.593 56.287 0.155 0.000 0.927 537 K CB -0.368 32.219 32.500 0.144 0.000 0.713 537 K HN 0.428 nan 8.250 nan 0.000 0.443 538 E N 0.175 120.406 120.200 0.052 0.000 2.077 538 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 538 E C 2.005 178.617 176.600 0.021 0.000 0.989 538 E CA 1.164 57.590 56.400 0.044 0.000 0.800 538 E CB 0.058 29.802 29.700 0.073 0.000 0.746 538 E HN 0.041 nan 8.360 nan 0.000 0.452 539 V N 1.197 121.094 119.914 -0.028 0.000 2.343 539 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 539 V C 2.276 178.352 176.094 -0.030 0.000 1.051 539 V CA 1.755 64.036 62.300 -0.032 0.000 1.036 539 V CB -0.705 31.020 31.823 -0.165 0.000 0.654 539 V HN 0.330 nan 8.190 nan 0.000 0.451 540 A N 0.663 123.371 122.820 -0.187 0.000 1.883 540 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 540 A C 2.445 180.026 177.584 -0.005 0.000 1.186 540 A CA 2.118 54.066 52.037 -0.149 0.000 0.624 540 A CB -1.333 17.552 19.000 -0.191 0.000 0.822 540 A HN 0.520 nan 8.150 nan 0.000 0.444 541 G N -0.813 107.993 108.800 0.009 0.000 2.421 541 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.216 541 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.216 541 G C 1.837 176.755 174.900 0.029 0.000 1.171 541 G CA 1.369 46.483 45.100 0.023 0.000 0.775 541 G HN 0.499 nan 8.290 nan 0.000 0.543 542 S N 0.613 116.348 115.700 0.058 0.000 2.356 542 S HA -0.034 4.436 4.470 -0.000 0.000 0.223 542 S C 1.698 176.251 174.600 -0.077 0.000 1.032 542 S CA 0.980 59.176 58.200 -0.007 0.000 1.005 542 S CB -0.315 62.900 63.200 0.026 0.000 0.867 542 S HN 0.314 nan 8.310 nan 0.000 0.449 543 F N 1.420 121.330 119.950 -0.066 0.000 2.732 543 F HA 0.306 4.833 4.527 -0.000 0.000 0.303 543 F C 0.634 176.403 175.800 -0.052 0.000 1.110 543 F CA -0.714 57.252 58.000 -0.057 0.000 1.355 543 F CB -1.256 37.707 39.000 -0.062 0.000 1.081 543 F HN 0.099 nan 8.300 nan 0.000 0.565 544 N N 1.332 120.089 118.700 0.095 0.000 2.696 544 N HA -0.197 4.543 4.740 -0.000 0.000 0.256 544 N C -0.961 174.576 175.510 0.046 0.000 1.031 544 N CA -0.079 52.998 53.050 0.045 0.000 0.730 544 N CB -1.076 37.422 38.487 0.018 0.000 0.894 544 N HN 0.225 nan 8.380 nan 0.000 0.544 545 L N -0.144 121.100 121.223 0.034 0.000 2.333 545 L HA 0.476 4.815 4.340 -0.000 0.000 0.269 545 L C 0.268 177.134 176.870 -0.007 0.000 1.010 545 L CA -0.877 53.964 54.840 0.002 0.000 0.818 545 L CB 1.686 43.720 42.059 -0.042 0.000 1.306 545 L HN 0.101 nan 8.230 nan 0.000 0.430 546 D N 1.267 121.670 120.400 0.006 0.000 2.225 546 D HA 0.249 4.889 4.640 -0.000 0.000 0.249 546 D C -1.776 174.562 176.300 0.063 0.000 1.052 546 D CA -1.501 52.519 54.000 0.033 0.000 0.909 546 D CB 1.886 42.704 40.800 0.030 0.000 1.186 546 D HN 0.143 nan 8.370 nan 0.000 0.431 547 P HA -0.261 nan 4.420 nan 0.000 0.217 547 P C 1.225 178.649 177.300 0.206 0.000 1.162 547 P CA 1.984 65.268 63.100 0.307 0.000 0.901 547 P CB -0.041 31.804 31.700 0.240 0.000 0.793 548 S N -0.284 115.473 115.700 0.095 0.000 2.372 548 S HA -0.278 4.192 4.470 -0.000 0.000 0.227 548 S C 1.818 176.432 174.600 0.023 0.000 1.044 548 S CA 1.705 59.932 58.200 0.045 0.000 1.050 548 S CB -1.414 61.802 63.200 0.026 0.000 0.901 548 S HN 0.324 nan 8.310 nan 0.000 0.447 549 E N 1.104 121.313 120.200 0.015 0.000 2.046 549 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 549 E C 2.160 178.734 176.600 -0.044 0.000 0.982 549 E CA 0.975 57.363 56.400 -0.020 0.000 0.800 549 E CB -0.386 29.299 29.700 -0.025 0.000 0.756 549 E HN 0.387 nan 8.360 nan 0.000 0.449 550 L N 1.980 123.176 121.223 -0.046 0.000 2.042 550 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 550 L C 2.285 179.133 176.870 -0.038 0.000 1.076 550 L CA 1.844 56.605 54.840 -0.131 0.000 0.749 550 L CB -0.360 41.471 42.059 -0.380 0.000 0.893 550 L HN 0.093 nan 8.230 nan 0.000 0.432 551 E N -0.645 119.622 120.200 0.113 0.000 2.085 551 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 551 E C 2.025 178.427 176.600 -0.331 0.000 0.994 551 E CA 1.559 57.936 56.400 -0.040 0.000 0.801 551 E CB 0.085 29.738 29.700 -0.079 0.000 0.743 551 E HN 0.567 nan 8.360 nan 0.000 0.453 552 E N 0.503 120.597 120.200 -0.175 0.000 2.107 552 E HA -0.081 4.268 4.350 -0.000 0.000 0.191 552 E C 2.187 178.769 176.600 -0.029 0.000 0.982 552 E CA 0.598 56.932 56.400 -0.110 0.000 0.809 552 E CB -0.256 29.420 29.700 -0.041 0.000 0.756 552 E HN 0.255 nan 8.360 nan 0.000 0.459 553 L N -0.016 121.170 121.223 -0.062 0.000 2.017 553 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 553 L C 2.454 179.317 176.870 -0.012 0.000 1.073 553 L CA 1.025 55.843 54.840 -0.038 0.000 0.745 553 L CB -0.422 41.573 42.059 -0.108 0.000 0.894 553 L HN 0.229 nan 8.230 nan 0.000 0.432 554 L N -1.228 119.918 121.223 -0.128 0.000 2.017 554 L HA -0.270 4.070 4.340 -0.000 0.000 0.208 554 L C 2.536 179.415 176.870 0.016 0.000 1.073 554 L CA 1.564 56.265 54.840 -0.231 0.000 0.745 554 L CB -1.032 40.693 42.059 -0.556 0.000 0.894 554 L HN 0.372 nan 8.230 nan 0.000 0.432 555 H N -1.884 117.191 119.070 0.008 0.000 2.387 555 H HA -0.256 4.300 4.556 -0.000 0.000 0.299 555 H C 2.191 177.558 175.328 0.065 0.000 1.099 555 H CA 1.578 57.668 56.048 0.070 0.000 1.315 555 H CB -0.017 29.799 29.762 0.091 0.000 1.380 555 H HN 0.272 nan 8.280 nan 0.000 0.513 556 Y N 1.589 121.944 120.300 0.092 0.000 2.145 556 Y HA -0.228 4.321 4.550 -0.000 0.000 0.286 556 Y C 2.275 178.179 175.900 0.007 0.000 1.145 556 Y CA 1.246 59.367 58.100 0.035 0.000 1.148 556 Y CB -0.497 37.965 38.460 0.003 0.000 0.981 556 Y HN 0.044 nan 8.280 nan 0.000 0.507 557 L N -1.314 119.908 121.223 -0.001 0.000 2.012 557 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 557 L C 2.383 179.182 176.870 -0.119 0.000 1.073 557 L CA 1.311 56.090 54.840 -0.103 0.000 0.748 557 L CB -0.946 41.056 42.059 -0.094 0.000 0.891 557 L HN 0.099 nan 8.230 nan 0.000 0.431 558 V N -0.182 119.710 119.914 -0.037 0.000 2.287 558 V HA -0.326 3.793 4.120 -0.000 0.000 0.248 558 V C 2.660 178.714 176.094 -0.068 0.000 1.053 558 V CA 1.950 64.245 62.300 -0.009 0.000 1.027 558 V CB -0.644 31.229 31.823 0.083 0.000 0.646 558 V HN 0.419 nan 8.190 nan 0.000 0.447 559 R N -0.160 120.286 120.500 -0.090 0.000 2.127 559 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 559 R C 1.941 178.128 176.300 -0.188 0.000 1.134 559 R CA 1.256 57.281 56.100 -0.125 0.000 0.975 559 R CB -0.056 30.172 30.300 -0.121 0.000 0.865 559 R HN 0.476 nan 8.270 nan 0.000 0.447 560 E N -0.872 119.161 120.200 -0.278 0.000 2.476 560 E HA 0.041 4.390 4.350 -0.000 0.000 0.191 560 E C 0.906 177.413 176.600 -0.155 0.000 1.064 560 E CA 0.709 56.947 56.400 -0.269 0.000 0.866 560 E CB 0.654 30.125 29.700 -0.382 0.000 0.952 560 E HN 0.585 nan 8.360 nan 0.000 0.492 561 G N 0.785 109.510 108.800 -0.124 0.000 2.168 561 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.263 561 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.263 561 G C 1.199 176.028 174.900 -0.118 0.000 0.977 561 G CA 0.625 45.669 45.100 -0.094 0.000 0.659 561 G HN 0.304 nan 8.290 nan 0.000 0.533 562 V N -0.100 119.727 119.914 -0.145 0.000 2.379 562 V HA 0.297 4.417 4.120 -0.000 0.000 0.243 562 V C 1.672 177.584 176.094 -0.303 0.000 1.035 562 V CA 1.821 63.997 62.300 -0.206 0.000 1.035 562 V CB -0.118 31.627 31.823 -0.130 0.000 0.673 562 V HN 0.396 nan 8.190 nan 0.000 0.457 563 L N -0.861 120.249 121.223 -0.190 0.000 2.313 563 L HA 0.654 4.994 4.340 -0.000 0.000 0.268 563 L C -1.043 175.809 176.870 -0.029 0.000 1.010 563 L CA -0.652 54.102 54.840 -0.143 0.000 0.814 563 L CB 2.182 44.133 42.059 -0.180 0.000 1.304 563 L HN -0.152 nan 8.230 nan 0.000 0.441 564 V N 0.880 120.807 119.914 0.021 0.000 2.686 564 V HA 0.274 4.393 4.120 -0.000 0.000 0.306 564 V C -0.341 175.685 176.094 -0.114 0.000 1.065 564 V CA -0.909 61.364 62.300 -0.044 0.000 0.894 564 V CB 2.005 33.745 31.823 -0.139 0.000 1.004 564 V HN 0.590 nan 8.190 nan 0.000 0.424 565 K N 2.703 122.971 120.400 -0.220 0.000 2.349 565 K HA 0.327 4.647 4.320 -0.000 0.000 0.288 565 K C 0.211 176.567 176.600 -0.406 0.000 1.058 565 K CA -0.297 55.682 56.287 -0.512 0.000 0.953 565 K CB 0.886 33.107 32.500 -0.466 0.000 0.997 565 K HN 0.533 nan 8.250 nan 0.000 0.477 566 I N 3.203 123.569 120.570 -0.341 0.000 2.810 566 I HA -0.049 4.121 4.170 -0.000 0.000 0.262 566 I C 0.570 176.665 176.117 -0.036 0.000 1.131 566 I CA 0.686 61.798 61.300 -0.314 0.000 1.453 566 I CB -0.226 37.587 38.000 -0.311 0.000 1.161 566 I HN 0.810 nan 8.210 nan 0.000 0.444 567 N N -2.023 116.669 118.700 -0.012 0.000 3.526 567 N HA 0.058 4.798 4.740 -0.000 0.000 0.328 567 N C -0.004 175.480 175.510 -0.043 0.000 1.601 567 N CA -0.357 52.706 53.050 0.021 0.000 0.834 567 N CB 0.008 38.558 38.487 0.105 0.000 1.983 567 N HN -0.240 nan 8.380 nan 0.000 0.579 568 D N -0.382 120.003 120.400 -0.026 0.000 2.277 568 D HA -0.008 4.631 4.640 -0.000 0.000 0.208 568 D C 0.420 176.703 176.300 -0.028 0.000 0.962 568 D CA 1.224 55.199 54.000 -0.042 0.000 0.865 568 D CB 0.356 41.126 40.800 -0.050 0.000 0.939 568 D HN 0.515 nan 8.370 nan 0.000 0.510 569 E N -0.574 119.571 120.200 -0.092 0.000 2.251 569 E HA 0.134 4.483 4.350 -0.000 0.000 0.194 569 E C -0.012 176.477 176.600 -0.185 0.000 0.964 569 E CA 0.227 56.487 56.400 -0.233 0.000 0.868 569 E CB 0.218 29.555 29.700 -0.605 0.000 0.828 569 E HN 0.166 nan 8.360 nan 0.000 0.481 570 F N 0.229 120.338 119.950 0.266 0.000 2.444 570 F HA 0.428 4.954 4.527 -0.000 0.000 0.342 570 F C -0.433 175.552 175.800 0.308 0.000 1.121 570 F CA -1.171 57.057 58.000 0.379 0.000 0.997 570 F CB 0.983 40.243 39.000 0.433 0.000 1.130 570 F HN -0.176 nan 8.300 nan 0.000 0.454 571 Y N 1.077 121.749 120.300 0.620 0.000 2.487 571 Y HA 0.457 5.007 4.550 -0.000 0.000 0.337 571 Y C -0.884 175.340 175.900 0.541 0.000 1.076 571 Y CA -1.092 57.224 58.100 0.359 0.000 1.115 571 Y CB 1.573 40.023 38.460 -0.017 0.000 1.235 571 Y HN 0.479 nan 8.280 nan 0.000 0.468 572 W N 0.729 122.127 121.300 0.164 0.000 2.761 572 W HA 0.342 5.002 4.660 -0.000 0.000 0.340 572 W C -0.495 176.090 176.519 0.110 0.000 1.072 572 W CA -1.244 56.218 57.345 0.194 0.000 1.215 572 W CB 0.726 30.230 29.460 0.072 0.000 1.420 572 W HN 0.485 nan 8.180 nan 0.000 0.519 573 H N 2.109 121.359 119.070 0.300 0.000 2.815 573 H HA 0.070 4.626 4.556 -0.000 0.000 0.350 573 H C 1.824 177.266 175.328 0.191 0.000 1.080 573 H CA 0.936 57.093 56.048 0.182 0.000 1.433 573 H CB 1.036 30.889 29.762 0.152 0.000 1.432 573 H HN 0.547 nan 8.280 nan 0.000 0.592 574 R N 3.003 123.326 120.500 -0.296 0.000 2.105 574 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 574 R C 1.846 178.218 176.300 0.121 0.000 1.135 574 R CA 2.120 58.178 56.100 -0.070 0.000 0.967 574 R CB -0.093 30.118 30.300 -0.149 0.000 0.861 574 R HN 0.810 nan 8.270 nan 0.000 0.442 575 Q N -0.314 119.672 119.800 0.309 0.000 2.172 575 Q HA -0.012 4.328 4.340 -0.000 0.000 0.200 575 Q C 1.933 178.123 176.000 0.318 0.000 0.964 575 Q CA 1.449 57.445 55.803 0.321 0.000 0.855 575 Q CB -0.021 28.923 28.738 0.343 0.000 0.918 575 Q HN 0.525 nan 8.270 nan 0.000 0.444 576 A N 0.127 123.189 122.820 0.403 0.000 2.014 576 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 576 A C 1.871 179.868 177.584 0.687 0.000 1.163 576 A CA 0.929 53.239 52.037 0.454 0.000 0.652 576 A CB -0.464 18.732 19.000 0.327 0.000 0.808 576 A HN 0.468 nan 8.150 nan 0.000 0.449 577 L N -0.073 121.468 121.223 0.530 0.000 2.072 577 L HA 0.095 4.435 4.340 -0.000 0.000 0.205 577 L C 2.340 179.296 176.870 0.144 0.000 1.079 577 L CA 2.226 57.269 54.840 0.338 0.000 0.752 577 L CB -1.057 41.077 42.059 0.125 0.000 0.906 577 L HN 0.259 nan 8.230 nan 0.000 0.436 578 G N -1.068 107.816 108.800 0.141 0.000 2.418 578 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 578 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 578 G C 1.448 176.411 174.900 0.104 0.000 1.158 578 G CA 0.747 45.889 45.100 0.069 0.000 0.771 578 G HN 0.512 nan 8.290 nan 0.000 0.545 579 E N 0.528 120.868 120.200 0.232 0.000 2.107 579 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 579 E C 2.944 179.709 176.600 0.274 0.000 0.982 579 E CA 0.682 57.260 56.400 0.298 0.000 0.809 579 E CB -0.145 29.810 29.700 0.424 0.000 0.756 579 E HN 0.406 nan 8.360 nan 0.000 0.459 580 A N 1.588 124.538 122.820 0.216 0.000 1.933 580 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 580 A C 2.084 179.547 177.584 -0.201 0.000 1.175 580 A CA 1.101 52.986 52.037 -0.253 0.000 0.628 580 A CB -0.347 18.443 19.000 -0.350 0.000 0.814 580 A HN 0.077 nan 8.150 nan 0.000 0.444 581 R N -0.886 119.515 120.500 -0.166 0.000 2.096 581 R HA -0.132 4.207 4.340 -0.000 0.000 0.235 581 R C 2.184 178.464 176.300 -0.034 0.000 1.127 581 R CA 1.497 57.437 56.100 -0.268 0.000 0.968 581 R CB -0.218 29.754 30.300 -0.546 0.000 0.861 581 R HN 0.542 nan 8.270 nan 0.000 0.440 582 E N 0.229 120.434 120.200 0.010 0.000 2.077 582 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 582 E C 1.834 178.459 176.600 0.040 0.000 0.989 582 E CA 0.988 57.426 56.400 0.064 0.000 0.800 582 E CB 0.041 29.790 29.700 0.081 0.000 0.746 582 E HN 0.034 nan 8.360 nan 0.000 0.452 583 V N 0.465 120.378 119.914 -0.002 0.000 2.427 583 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 583 V C 2.227 178.254 176.094 -0.111 0.000 1.051 583 V CA 1.560 63.830 62.300 -0.051 0.000 1.048 583 V CB -0.368 31.381 31.823 -0.123 0.000 0.666 583 V HN 0.303 nan 8.190 nan 0.000 0.456 584 I N -0.150 120.344 120.570 -0.126 0.000 2.315 584 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 584 I C 2.561 178.634 176.117 -0.073 0.000 1.117 584 I CA 1.565 62.753 61.300 -0.187 0.000 1.404 584 I CB -0.368 37.583 38.000 -0.083 0.000 1.071 584 I HN 0.289 nan 8.210 nan 0.000 0.419 585 K N 1.561 122.016 120.400 0.092 0.000 2.009 585 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 585 K C 1.732 178.343 176.600 0.019 0.000 1.049 585 K CA 2.202 58.548 56.287 0.098 0.000 0.929 585 K CB -0.239 32.360 32.500 0.165 0.000 0.714 585 K HN 0.397 nan 8.250 nan 0.000 0.440 586 N N 0.565 119.269 118.700 0.006 0.000 2.223 586 N HA -0.168 4.572 4.740 -0.000 0.000 0.185 586 N C 1.797 177.287 175.510 -0.033 0.000 1.016 586 N CA 0.846 53.893 53.050 -0.005 0.000 0.863 586 N CB -0.102 38.386 38.487 0.003 0.000 0.983 586 N HN 0.156 nan 8.380 nan 0.000 0.429 587 L N 0.800 121.968 121.223 -0.092 0.000 2.109 587 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 587 L C 1.934 178.759 176.870 -0.074 0.000 1.086 587 L CA 1.314 56.074 54.840 -0.133 0.000 0.760 587 L CB -0.361 41.517 42.059 -0.301 0.000 0.910 587 L HN 0.002 nan 8.230 nan 0.000 0.437 588 A N -1.048 121.746 122.820 -0.044 0.000 2.218 588 A HA 0.026 4.345 4.320 -0.000 0.000 0.209 588 A C 2.335 179.962 177.584 0.072 0.000 1.168 588 A CA 0.821 52.934 52.037 0.126 0.000 0.804 588 A CB -0.837 18.311 19.000 0.246 0.000 0.834 588 A HN 0.635 nan 8.150 nan 0.000 0.482 589 S N 0.264 115.982 115.700 0.029 0.000 2.419 589 S HA -0.146 4.323 4.470 -0.000 0.000 0.235 589 S C 1.478 176.092 174.600 0.024 0.000 1.019 589 S CA 1.824 60.036 58.200 0.021 0.000 0.982 589 S CB -1.001 62.207 63.200 0.013 0.000 0.789 589 S HN 0.804 nan 8.310 nan 0.000 0.490 590 T N -1.777 112.796 114.554 0.031 0.000 3.258 590 T HA 0.608 4.957 4.350 -0.000 0.000 0.263 590 T C 0.614 175.338 174.700 0.040 0.000 0.983 590 T CA 0.042 62.160 62.100 0.030 0.000 0.907 590 T CB -0.277 68.606 68.868 0.025 0.000 1.096 590 T HN 1.276 nan 8.240 nan 0.000 0.556 591 G N 1.631 110.461 108.800 0.051 0.000 2.459 591 G HA2 0.199 4.159 3.960 -0.000 0.000 0.685 591 G HA3 0.199 4.159 3.960 -0.000 0.000 0.685 591 G C -3.166 171.788 174.900 0.089 0.000 1.303 591 G CA -1.178 43.952 45.100 0.051 0.000 0.907 591 G HN 0.256 nan 8.290 nan 0.000 0.632 592 P HA 0.495 nan 4.420 nan 0.000 0.269 592 P C -0.281 177.065 177.300 0.077 0.000 1.211 592 P CA 0.171 63.267 63.100 -0.006 0.000 0.781 592 P CB 0.137 31.796 31.700 -0.068 0.000 0.877 593 F N -1.416 118.526 119.950 -0.013 0.000 2.576 593 F HA 0.794 5.321 4.527 -0.000 0.000 0.313 593 F C 0.170 175.968 175.800 -0.004 0.000 1.078 593 F CA -1.183 56.813 58.000 -0.006 0.000 0.921 593 F CB 0.784 39.782 39.000 -0.003 0.000 1.232 593 F HN 0.340 nan 8.300 nan 0.000 0.459 594 G N 1.311 110.209 108.800 0.164 0.000 2.547 594 G HA2 0.357 4.317 3.960 -0.000 0.000 0.291 594 G HA3 0.357 4.317 3.960 -0.000 0.000 0.291 594 G C 0.131 175.159 174.900 0.214 0.000 1.211 594 G CA -0.513 44.636 45.100 0.081 0.000 0.950 594 G HN 0.989 nan 8.290 nan 0.000 0.504 595 L N 0.581 121.877 121.223 0.122 0.000 2.093 595 L HA 0.062 4.402 4.340 -0.000 0.000 0.208 595 L C 2.830 179.780 176.870 0.135 0.000 1.085 595 L CA 2.750 57.678 54.840 0.147 0.000 0.755 595 L CB -0.727 41.383 42.059 0.084 0.000 0.904 595 L HN 0.530 nan 8.230 nan 0.000 0.435 596 A N -0.596 122.285 122.820 0.102 0.000 1.902 596 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 596 A C 2.168 179.801 177.584 0.082 0.000 1.181 596 A CA 1.768 53.853 52.037 0.081 0.000 0.623 596 A CB -0.660 18.377 19.000 0.063 0.000 0.818 596 A HN 0.590 nan 8.150 nan 0.000 0.443 597 E N -0.226 120.039 120.200 0.107 0.000 2.110 597 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 597 E C 2.237 178.856 176.600 0.032 0.000 0.988 597 E CA 1.107 57.557 56.400 0.084 0.000 0.804 597 E CB -0.282 29.495 29.700 0.130 0.000 0.745 597 E HN 0.623 nan 8.360 nan 0.000 0.458 598 A N 1.372 124.232 122.820 0.067 0.000 1.898 598 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 598 A C 2.107 179.673 177.584 -0.029 0.000 1.181 598 A CA 1.294 53.300 52.037 -0.051 0.000 0.620 598 A CB -0.372 18.671 19.000 0.072 0.000 0.819 598 A HN 0.030 nan 8.150 nan 0.000 0.442 599 R N 0.367 120.889 120.500 0.036 0.000 2.073 599 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 599 R C 1.310 177.633 176.300 0.039 0.000 1.134 599 R CA 2.193 58.323 56.100 0.050 0.000 0.952 599 R CB -0.874 29.470 30.300 0.073 0.000 0.850 599 R HN 0.470 nan 8.270 nan 0.000 0.433 600 D N 0.541 120.961 120.400 0.033 0.000 2.092 600 D HA -0.125 4.514 4.640 -0.000 0.000 0.193 600 D C 1.790 178.102 176.300 0.020 0.000 0.994 600 D CA 1.858 55.877 54.000 0.032 0.000 0.828 600 D CB -0.471 40.346 40.800 0.029 0.000 0.963 600 D HN 0.353 nan 8.370 nan 0.000 0.450 601 A N 0.273 123.083 122.820 -0.016 0.000 1.978 601 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 601 A C 2.230 179.802 177.584 -0.020 0.000 1.170 601 A CA 1.053 53.069 52.037 -0.036 0.000 0.636 601 A CB -0.568 18.367 19.000 -0.108 0.000 0.810 601 A HN 0.261 nan 8.150 nan 0.000 0.448 602 L N -1.656 119.543 121.223 -0.041 0.000 2.585 602 L HA 0.246 4.586 4.340 -0.000 0.000 0.226 602 L C 1.540 178.531 176.870 0.201 0.000 1.113 602 L CA 0.384 55.200 54.840 -0.040 0.000 0.876 602 L CB -0.080 41.821 42.059 -0.264 0.000 1.072 602 L HN 0.515 nan 8.230 nan 0.000 0.468 603 G N 0.563 109.441 108.800 0.130 0.000 2.273 603 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.280 603 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.280 603 G C 0.316 175.301 174.900 0.141 0.000 1.047 603 G CA 0.688 45.868 45.100 0.132 0.000 0.869 603 G HN 0.369 nan 8.290 nan 0.000 0.502 604 S N -1.344 114.438 115.700 0.136 0.000 2.816 604 S HA 0.910 5.379 4.470 -0.000 0.000 0.253 604 S C 0.646 175.339 174.600 0.154 0.000 1.055 604 S CA 0.784 59.073 58.200 0.150 0.000 1.032 604 S CB 1.288 64.594 63.200 0.176 0.000 1.270 604 S HN 1.706 nan 8.310 nan 0.000 0.587 605 S N -0.646 115.186 115.700 0.220 0.000 2.627 605 S HA 0.534 5.004 4.470 -0.000 0.000 0.283 605 S C 0.346 175.041 174.600 0.158 0.000 1.127 605 S CA -0.894 57.415 58.200 0.183 0.000 0.863 605 S CB 1.405 64.727 63.200 0.202 0.000 1.121 605 S HN 0.669 nan 8.310 nan 0.000 0.479 606 R N 0.893 121.451 120.500 0.097 0.000 2.117 606 R HA -0.125 4.214 4.340 -0.000 0.000 0.243 606 R C 2.149 178.476 176.300 0.045 0.000 1.143 606 R CA 1.712 57.856 56.100 0.073 0.000 0.968 606 R CB -0.414 29.919 30.300 0.054 0.000 0.863 606 R HN 0.778 nan 8.270 nan 0.000 0.444 607 K N 0.328 120.717 120.400 -0.018 0.000 2.103 607 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 607 K C 1.297 177.747 176.600 -0.250 0.000 1.048 607 K CA 1.612 57.807 56.287 -0.154 0.000 0.930 607 K CB -0.005 32.307 32.500 -0.313 0.000 0.716 607 K HN 0.258 nan 8.250 nan 0.000 0.444 608 Y N -0.585 119.723 120.300 0.014 0.000 2.503 608 Y HA -0.013 4.536 4.550 -0.001 0.000 0.277 608 Y C 2.095 178.062 175.900 0.112 0.000 1.102 608 Y CA 0.061 58.140 58.100 -0.035 0.000 1.261 608 Y CB 0.366 38.791 38.460 -0.060 0.000 1.096 608 Y HN -0.178 nan 8.280 nan 0.000 0.546 609 V N -0.221 119.836 119.914 0.238 0.000 2.323 609 V HA -0.234 3.885 4.120 -0.000 0.000 0.244 609 V C 2.217 178.379 176.094 0.113 0.000 1.041 609 V CA 1.248 63.649 62.300 0.168 0.000 1.025 609 V CB -0.640 31.258 31.823 0.125 0.000 0.656 609 V HN 0.291 nan 8.190 nan 0.000 0.451 610 L N 1.176 122.459 121.223 0.099 0.000 2.042 610 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 610 L C -0.182 176.737 176.870 0.081 0.000 1.076 610 L CA 2.499 57.388 54.840 0.081 0.000 0.749 610 L CB -1.841 40.260 42.059 0.069 0.000 0.893 610 L HN 0.254 nan 8.230 nan 0.000 0.432 611 P HA -0.140 nan 4.420 nan 0.000 0.217 611 P C 1.935 179.261 177.300 0.043 0.000 1.150 611 P CA 1.049 64.222 63.100 0.121 0.000 0.832 611 P CB -0.081 31.760 31.700 0.234 0.000 0.787 612 L N -0.808 120.395 121.223 -0.033 0.000 2.017 612 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 612 L C 2.086 178.922 176.870 -0.058 0.000 1.073 612 L CA 1.896 56.590 54.840 -0.242 0.000 0.745 612 L CB -1.374 40.446 42.059 -0.398 0.000 0.894 612 L HN -0.139 nan 8.230 nan 0.000 0.432 613 L N -0.603 120.628 121.223 0.014 0.000 2.083 613 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 613 L C 2.522 179.419 176.870 0.044 0.000 1.083 613 L CA 1.462 56.341 54.840 0.065 0.000 0.752 613 L CB -0.690 41.433 42.059 0.105 0.000 0.899 613 L HN 0.366 nan 8.230 nan 0.000 0.433 614 E N -0.788 119.437 120.200 0.041 0.000 2.106 614 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 614 E C 1.988 178.594 176.600 0.011 0.000 0.984 614 E CA 1.263 57.677 56.400 0.024 0.000 0.806 614 E CB -0.154 29.569 29.700 0.039 0.000 0.750 614 E HN 0.467 nan 8.360 nan 0.000 0.458 615 Y N 1.251 121.506 120.300 -0.075 0.000 2.200 615 Y HA -0.139 4.411 4.550 -0.000 0.000 0.290 615 Y C 1.821 177.674 175.900 -0.077 0.000 1.137 615 Y CA 1.238 59.277 58.100 -0.101 0.000 1.163 615 Y CB -0.082 38.266 38.460 -0.187 0.000 0.988 615 Y HN -0.070 nan 8.280 nan 0.000 0.518 616 L N -0.093 121.070 121.223 -0.100 0.000 2.141 616 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 616 L C 1.948 178.777 176.870 -0.069 0.000 1.094 616 L CA 1.201 55.993 54.840 -0.081 0.000 0.763 616 L CB -0.529 41.616 42.059 0.143 0.000 0.908 616 L HN 0.203 nan 8.230 nan 0.000 0.437 617 D N -0.373 119.988 120.400 -0.066 0.000 2.117 617 D HA -0.203 4.437 4.640 -0.000 0.000 0.198 617 D C 2.156 178.384 176.300 -0.120 0.000 0.982 617 D CA 0.977 54.937 54.000 -0.067 0.000 0.828 617 D CB -0.022 40.745 40.800 -0.055 0.000 0.967 617 D HN 0.174 nan 8.370 nan 0.000 0.464 618 Q N 0.614 120.303 119.800 -0.184 0.000 2.045 618 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 618 Q C 1.986 177.844 176.000 -0.236 0.000 0.991 618 Q CA 1.399 57.077 55.803 -0.209 0.000 0.851 618 Q CB -0.217 28.371 28.738 -0.250 0.000 0.911 618 Q HN 0.315 nan 8.270 nan 0.000 0.418 619 V N -2.318 117.375 119.914 -0.367 0.000 3.636 619 V HA 0.169 4.289 4.120 -0.000 0.000 0.279 619 V C 0.034 176.061 176.094 -0.112 0.000 1.263 619 V CA 0.621 62.769 62.300 -0.254 0.000 1.182 619 V CB -1.012 30.612 31.823 -0.332 0.000 0.955 619 V HN 0.473 nan 8.190 nan 0.000 0.443 620 K N -1.308 119.035 120.400 -0.095 0.000 3.117 620 K HA -0.274 4.045 4.320 -0.000 0.000 0.269 620 K C 0.370 176.976 176.600 0.010 0.000 1.098 620 K CA 0.986 57.246 56.287 -0.045 0.000 0.785 620 K CB -2.036 30.434 32.500 -0.049 0.000 1.242 620 K HN 0.662 nan 8.250 nan 0.000 0.491 621 F N 0.826 120.718 119.950 -0.096 0.000 2.219 621 F HA -0.026 4.501 4.527 -0.000 0.000 0.294 621 F C 1.462 177.247 175.800 -0.025 0.000 1.086 621 F CA 1.378 59.347 58.000 -0.052 0.000 1.330 621 F CB 0.371 39.344 39.000 -0.045 0.000 1.047 621 F HN 0.136 nan 8.300 nan 0.000 0.495 622 T N -1.089 113.458 114.554 -0.013 0.000 2.926 622 T HA 0.536 4.886 4.350 -0.000 0.000 0.289 622 T C -0.849 173.806 174.700 -0.074 0.000 1.054 622 T CA -0.988 61.064 62.100 -0.080 0.000 1.015 622 T CB 2.335 71.253 68.868 0.084 0.000 1.167 622 T HN 0.324 nan 8.240 nan 0.000 0.526 623 R N 0.288 120.726 120.500 -0.103 0.000 2.574 623 R HA 0.567 4.907 4.340 -0.000 0.000 0.288 623 R C -0.839 175.385 176.300 -0.126 0.000 1.004 623 R CA -0.870 55.170 56.100 -0.100 0.000 0.895 623 R CB 1.638 31.882 30.300 -0.095 0.000 1.191 623 R HN 0.871 nan 8.270 nan 0.000 0.444 624 R N 3.007 123.440 120.500 -0.111 0.000 2.297 624 R HA 0.441 4.781 4.340 -0.000 0.000 0.308 624 R C -1.504 174.734 176.300 -0.104 0.000 1.029 624 R CA -0.358 55.665 56.100 -0.128 0.000 0.929 624 R CB 1.576 31.814 30.300 -0.103 0.000 1.046 624 R HN 0.334 nan 8.270 nan 0.000 0.461 625 V N 5.990 125.836 119.914 -0.113 0.000 2.398 625 V HA 0.549 4.669 4.120 -0.000 0.000 0.282 625 V C 0.768 176.814 176.094 -0.081 0.000 1.014 625 V CA 0.305 62.553 62.300 -0.086 0.000 0.838 625 V CB 0.582 32.355 31.823 -0.084 0.000 1.018 625 V HN 1.175 nan 8.190 nan 0.000 0.432 626 G N 5.147 113.908 108.800 -0.064 0.000 2.523 626 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.271 626 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.271 626 G C -0.009 174.854 174.900 -0.061 0.000 1.146 626 G CA 0.446 45.513 45.100 -0.055 0.000 0.961 626 G HN 0.594 nan 8.290 nan 0.000 0.549 627 D N 2.004 122.367 120.400 -0.062 0.000 2.755 627 D HA 0.496 5.136 4.640 -0.000 0.000 0.257 627 D C 0.597 176.841 176.300 -0.092 0.000 1.291 627 D CA 0.344 54.307 54.000 -0.061 0.000 0.836 627 D CB 0.430 41.208 40.800 -0.036 0.000 1.059 627 D HN 0.483 nan 8.370 nan 0.000 0.486 628 K N -0.492 119.824 120.400 -0.140 0.000 2.522 628 K HA 0.607 4.927 4.320 -0.000 0.000 0.275 628 K C -0.372 176.023 176.600 -0.341 0.000 1.006 628 K CA -0.752 55.397 56.287 -0.230 0.000 0.890 628 K CB 2.788 35.189 32.500 -0.164 0.000 1.475 628 K HN -0.215 nan 8.250 nan 0.000 0.441 629 R N 0.170 120.298 120.500 -0.620 0.000 2.836 629 R HA 0.689 5.029 4.340 -0.000 0.000 0.269 629 R C -1.337 174.641 176.300 -0.536 0.000 1.010 629 R CA -1.115 54.599 56.100 -0.643 0.000 0.930 629 R CB 2.146 31.920 30.300 -0.876 0.000 1.218 629 R HN 0.438 nan 8.270 nan 0.000 0.473 630 V N -1.857 117.898 119.914 -0.265 0.000 2.971 630 V HA 0.563 4.683 4.120 -0.000 0.000 0.309 630 V C -0.534 175.510 176.094 -0.084 0.000 1.130 630 V CA -0.998 61.241 62.300 -0.100 0.000 0.964 630 V CB 1.990 33.758 31.823 -0.092 0.000 1.029 630 V HN 0.406 nan 8.190 nan 0.000 0.427 631 V N 4.189 124.058 119.914 -0.075 0.000 2.461 631 V HA 0.404 4.523 4.120 -0.000 0.000 0.275 631 V C 0.875 176.817 176.094 -0.254 0.000 1.047 631 V CA 0.212 62.343 62.300 -0.282 0.000 0.955 631 V CB 1.301 32.921 31.823 -0.339 0.000 0.988 631 V HN 1.080 nan 8.190 nan 0.000 0.471 632 V N 0.000 119.738 119.914 -0.293 0.000 2.409 632 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 632 V CA 0.000 62.189 62.300 -0.184 0.000 1.235 632 V CB 0.000 31.733 31.823 -0.149 0.000 1.184 632 V HN 0.000 nan 8.190 nan 0.000 0.556