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 3ig2_1_C DATA FIRST_RESID 501 DATA SEQUENCE SNADKSNKLQ NLVAEQLVGC GFNEILNNSL TRAAYYDGLE SYPSKNLVXL DATA SEQUENCE LNPLSADLNC XRQTLLFGGL ESIAHNXXXX XXDLKFFEFG NCYHFXXXXX DATA SEQUENCE XXXXXXXXYS EDYHLGLWVT GXXXSNSWAH XXXXTSVYEL KAYVENIFKR DATA SEQUENCE LGLDLHSLVV GNLSDDIYST ALTVNTKGGK RLATFGVVTK KXLKAFDVDN DATA SEQUENCE EVYYADLNWK EL 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 501 S HA 0.000 nan 4.470 nan 0.000 0.327 501 S C 0.000 174.597 174.600 -0.005 0.000 1.055 501 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 501 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 502 N N 1.170 119.866 118.700 -0.005 0.000 2.094 502 N HA -0.125 4.613 4.740 -0.004 0.000 0.191 502 N C 2.001 177.509 175.510 -0.004 0.000 1.023 502 N CA 2.037 55.084 53.050 -0.005 0.000 0.857 502 N CB -1.004 37.480 38.487 -0.006 0.000 1.013 502 N HN 0.850 nan 8.380 nan 0.000 0.426 503 A N 1.205 124.018 122.820 -0.012 0.000 1.930 503 A HA -0.126 4.192 4.320 -0.004 0.000 0.217 503 A C 1.798 179.369 177.584 -0.021 0.000 1.175 503 A CA 1.388 53.409 52.037 -0.027 0.000 0.627 503 A CB -0.285 18.693 19.000 -0.036 0.000 0.815 503 A HN 0.130 nan 8.150 nan 0.000 0.443 504 D N -0.169 120.224 120.400 -0.012 0.000 2.123 504 D HA -0.177 4.461 4.640 -0.004 0.000 0.196 504 D C 1.890 178.192 176.300 0.004 0.000 0.992 504 D CA 1.604 55.600 54.000 -0.007 0.000 0.833 504 D CB -0.223 40.574 40.800 -0.004 0.000 0.954 504 D HN 0.597 nan 8.370 nan 0.000 0.455 505 K N 0.685 121.091 120.400 0.009 0.000 2.001 505 K HA -0.119 4.199 4.320 -0.004 0.000 0.208 505 K C 2.214 178.849 176.600 0.059 0.000 1.048 505 K CA 1.269 57.569 56.287 0.021 0.000 0.932 505 K CB -0.168 32.337 32.500 0.007 0.000 0.715 505 K HN -0.067 nan 8.250 nan 0.000 0.437 506 S N 0.928 116.676 115.700 0.080 0.000 2.365 506 S HA -0.240 4.227 4.470 -0.004 0.000 0.225 506 S C 1.795 176.487 174.600 0.154 0.000 1.039 506 S CA 2.070 60.397 58.200 0.212 0.000 1.033 506 S CB -0.540 62.780 63.200 0.200 0.000 0.887 506 S HN 0.556 nan 8.310 nan 0.000 0.447 507 N N 0.673 119.385 118.700 0.020 0.000 2.104 507 N HA -0.151 4.587 4.740 -0.004 0.000 0.190 507 N C 1.930 177.427 175.510 -0.022 0.000 1.024 507 N CA 2.251 55.275 53.050 -0.045 0.000 0.853 507 N CB -0.555 37.903 38.487 -0.050 0.000 1.008 507 N HN 0.517 nan 8.380 nan 0.000 0.424 508 K N 0.758 121.171 120.400 0.020 0.000 2.025 508 K HA 0.018 4.336 4.320 -0.004 0.000 0.207 508 K C 2.150 178.789 176.600 0.065 0.000 1.049 508 K CA 1.417 57.721 56.287 0.028 0.000 0.933 508 K CB -1.290 31.226 32.500 0.026 0.000 0.714 508 K HN 0.276 nan 8.250 nan 0.000 0.438 509 L N 0.590 121.894 121.223 0.135 0.000 2.083 509 L HA -0.223 4.115 4.340 -0.004 0.000 0.209 509 L C 3.197 180.268 176.870 0.334 0.000 1.083 509 L CA 1.861 56.844 54.840 0.238 0.000 0.752 509 L CB -0.290 41.920 42.059 0.252 0.000 0.899 509 L HN 0.638 nan 8.230 nan 0.000 0.433 510 Q N 0.606 120.527 119.800 0.202 0.000 2.061 510 Q HA -0.285 4.053 4.340 -0.004 0.000 0.204 510 Q C 1.980 177.800 176.000 -0.300 0.000 0.984 510 Q CA 2.295 57.847 55.803 -0.419 0.000 0.846 510 Q CB -0.085 28.133 28.738 -0.867 0.000 0.902 510 Q HN 0.429 nan 8.270 nan 0.000 0.421 511 N N -0.608 118.008 118.700 -0.140 0.000 2.120 511 N HA -0.165 4.573 4.740 -0.004 0.000 0.188 511 N C 1.566 177.080 175.510 0.006 0.000 1.024 511 N CA 1.127 54.144 53.050 -0.054 0.000 0.852 511 N CB -0.149 38.321 38.487 -0.028 0.000 1.003 511 N HN 0.194 nan 8.380 nan 0.000 0.424 512 L N 0.023 121.267 121.223 0.036 0.000 2.012 512 L HA -0.108 4.230 4.340 -0.004 0.000 0.210 512 L C 2.265 179.161 176.870 0.043 0.000 1.073 512 L CA 1.078 55.946 54.840 0.047 0.000 0.748 512 L CB -0.980 41.117 42.059 0.063 0.000 0.891 512 L HN 0.090 nan 8.230 nan 0.000 0.431 513 V N -0.510 119.458 119.914 0.091 0.000 2.343 513 V HA -0.284 3.833 4.120 -0.004 0.000 0.247 513 V C 2.662 178.691 176.094 -0.108 0.000 1.051 513 V CA 1.554 63.886 62.300 0.053 0.000 1.036 513 V CB -1.100 30.873 31.823 0.250 0.000 0.654 513 V HN 0.508 nan 8.190 nan 0.000 0.451 514 A N -0.554 122.248 122.820 -0.031 0.000 1.930 514 A HA -0.227 4.091 4.320 -0.004 0.000 0.217 514 A C 2.183 179.753 177.584 -0.023 0.000 1.175 514 A CA 1.779 53.780 52.037 -0.059 0.000 0.627 514 A CB -0.422 18.759 19.000 0.301 0.000 0.815 514 A HN 0.616 nan 8.150 nan 0.000 0.443 515 E N -0.790 119.421 120.200 0.017 0.000 2.072 515 E HA -0.251 4.097 4.350 -0.004 0.000 0.191 515 E C 2.273 178.877 176.600 0.007 0.000 0.985 515 E CA 1.325 57.747 56.400 0.036 0.000 0.801 515 E CB -0.162 29.558 29.700 0.035 0.000 0.750 515 E HN 0.828 nan 8.360 nan 0.000 0.452 516 Q N 0.898 120.676 119.800 -0.037 0.000 2.050 516 Q HA -0.183 4.155 4.340 -0.004 0.000 0.202 516 Q C 2.233 178.185 176.000 -0.081 0.000 0.980 516 Q CA 1.168 56.945 55.803 -0.043 0.000 0.840 516 Q CB -0.032 28.677 28.738 -0.049 0.000 0.898 516 Q HN 0.262 nan 8.270 nan 0.000 0.424 517 L N -0.157 120.916 121.223 -0.250 0.000 2.027 517 L HA -0.169 4.169 4.340 -0.004 0.000 0.206 517 L C 2.475 179.365 176.870 0.033 0.000 1.074 517 L CA 0.776 55.385 54.840 -0.385 0.000 0.745 517 L CB -0.446 40.958 42.059 -1.091 0.000 0.898 517 L HN 0.145 nan 8.230 nan 0.000 0.433 518 V N 0.378 120.357 119.914 0.108 0.000 2.332 518 V HA -0.257 3.861 4.120 -0.004 0.000 0.248 518 V C 2.584 178.779 176.094 0.167 0.000 1.055 518 V CA 2.100 64.544 62.300 0.240 0.000 1.038 518 V CB -1.223 30.737 31.823 0.229 0.000 0.651 518 V HN 0.603 nan 8.190 nan 0.000 0.450 519 G N -1.950 106.916 108.800 0.110 0.000 2.448 519 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.219 519 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.219 519 G C 1.429 176.396 174.900 0.111 0.000 1.127 519 G CA 1.187 46.342 45.100 0.093 0.000 0.766 519 G HN 0.570 nan 8.290 nan 0.000 0.552 520 C N 0.277 119.668 119.300 0.152 0.000 2.697 520 C HA 0.521 4.979 4.460 -0.004 0.000 0.267 520 C C 2.066 177.174 174.990 0.198 0.000 1.278 520 C CA 0.195 59.335 59.018 0.203 0.000 1.708 520 C CB -0.861 27.056 27.740 0.295 0.000 1.860 520 C HN 0.784 nan 8.230 nan 0.000 0.589 521 G N -0.204 108.702 108.800 0.177 0.000 2.163 521 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.213 521 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.213 521 G C 0.002 174.945 174.900 0.070 0.000 0.991 521 G CA -0.526 44.630 45.100 0.094 0.000 0.653 521 G HN 0.423 nan 8.290 nan 0.000 0.518 522 F N 1.411 121.398 119.950 0.063 0.000 2.450 522 F HA 0.461 4.986 4.527 -0.004 0.000 0.339 522 F C 0.910 176.865 175.800 0.259 0.000 1.146 522 F CA -0.242 57.859 58.000 0.168 0.000 1.267 522 F CB 0.650 39.812 39.000 0.269 0.000 1.178 522 F HN -0.053 nan 8.300 nan 0.000 0.585 523 N N 1.684 120.667 118.700 0.471 0.000 2.372 523 N HA 0.141 4.879 4.740 -0.004 0.000 0.291 523 N C -0.967 174.586 175.510 0.072 0.000 1.024 523 N CA -0.644 52.589 53.050 0.305 0.000 0.873 523 N CB 1.797 40.463 38.487 0.298 0.000 1.206 523 N HN 0.621 nan 8.380 nan 0.000 0.486 524 E N 2.136 122.184 120.200 -0.252 0.000 2.331 524 E HA 0.339 4.687 4.350 -0.004 0.000 0.272 524 E C -0.346 175.989 176.600 -0.441 0.000 1.036 524 E CA -0.495 55.429 56.400 -0.794 0.000 0.864 524 E CB 0.733 30.001 29.700 -0.721 0.000 1.035 524 E HN 0.560 nan 8.360 nan 0.000 0.408 525 I N 1.571 121.872 120.570 -0.448 0.000 2.846 525 I HA 0.556 4.724 4.170 -0.004 0.000 0.307 525 I C -1.521 174.439 176.117 -0.262 0.000 1.053 525 I CA -1.176 59.887 61.300 -0.395 0.000 1.050 525 I CB 1.924 39.567 38.000 -0.595 0.000 1.239 525 I HN 0.381 nan 8.210 nan 0.000 0.439 526 L N 3.484 124.576 121.223 -0.218 0.000 2.439 526 L HA 0.594 4.932 4.340 -0.004 0.000 0.270 526 L C -1.848 174.945 176.870 -0.127 0.000 0.972 526 L CA -0.036 54.727 54.840 -0.128 0.000 0.836 526 L CB 1.572 43.581 42.059 -0.084 0.000 1.255 526 L HN 0.940 nan 8.230 nan 0.000 0.404 527 N N 2.539 121.186 118.700 -0.088 0.000 2.312 527 N HA 0.457 5.195 4.740 -0.004 0.000 0.296 527 N C -0.885 174.621 175.510 -0.007 0.000 1.193 527 N CA -0.758 52.249 53.050 -0.071 0.000 0.773 527 N CB 1.157 39.590 38.487 -0.091 0.000 1.435 527 N HN 0.535 nan 8.380 nan 0.000 0.484 528 N N -0.306 118.396 118.700 0.004 0.000 2.454 528 N HA -0.011 4.727 4.740 -0.004 0.000 0.254 528 N C 0.771 176.322 175.510 0.069 0.000 1.228 528 N CA 0.122 53.189 53.050 0.029 0.000 0.900 528 N CB 0.581 39.080 38.487 0.020 0.000 1.089 528 N HN 0.610 nan 8.380 nan 0.000 0.449 529 S N 1.775 117.522 115.700 0.079 0.000 2.461 529 S HA 0.054 4.521 4.470 -0.004 0.000 0.228 529 S C 0.778 175.412 174.600 0.056 0.000 1.005 529 S CA 0.158 58.429 58.200 0.118 0.000 0.942 529 S CB -0.162 63.135 63.200 0.162 0.000 0.776 529 S HN 0.420 nan 8.310 nan 0.000 0.514 530 L N 1.725 122.958 121.223 0.016 0.000 2.416 530 L HA 0.443 4.781 4.340 -0.004 0.000 0.272 530 L C 0.597 177.488 176.870 0.035 0.000 1.161 530 L CA -0.021 54.816 54.840 -0.006 0.000 0.845 530 L CB 1.184 43.228 42.059 -0.024 0.000 1.119 530 L HN 0.225 nan 8.230 nan 0.000 0.464 531 T N 2.586 117.161 114.554 0.035 0.000 2.647 531 T HA 0.479 4.827 4.350 -0.004 0.000 0.295 531 T C -0.910 173.754 174.700 -0.059 0.000 1.126 531 T CA -0.782 61.354 62.100 0.060 0.000 1.040 531 T CB 1.261 70.276 68.868 0.245 0.000 1.472 531 T HN 0.530 nan 8.240 nan 0.000 0.500 532 R N 1.009 121.357 120.500 -0.253 0.000 2.294 532 R HA 0.619 4.957 4.340 -0.004 0.000 0.319 532 R C 1.073 177.238 176.300 -0.224 0.000 0.984 532 R CA -0.213 55.648 56.100 -0.398 0.000 0.861 532 R CB 1.285 31.087 30.300 -0.830 0.000 1.104 532 R HN 0.685 nan 8.270 nan 0.000 0.451 533 A N 3.149 125.921 122.820 -0.080 0.000 1.978 533 A HA -0.223 4.094 4.320 -0.004 0.000 0.220 533 A C 2.189 179.810 177.584 0.062 0.000 1.170 533 A CA 1.986 54.053 52.037 0.050 0.000 0.636 533 A CB -0.475 18.528 19.000 0.004 0.000 0.810 533 A HN 0.871 nan 8.150 nan 0.000 0.448 534 A N -0.950 121.817 122.820 -0.089 0.000 1.958 534 A HA -0.209 4.108 4.320 -0.004 0.000 0.221 534 A C 2.015 179.582 177.584 -0.029 0.000 1.178 534 A CA 1.885 53.873 52.037 -0.082 0.000 0.642 534 A CB -0.882 18.029 19.000 -0.149 0.000 0.816 534 A HN 0.593 nan 8.150 nan 0.000 0.453 535 Y N -1.647 118.528 120.300 -0.208 0.000 2.256 535 Y HA -0.201 4.346 4.550 -0.004 0.000 0.288 535 Y C 1.874 177.446 175.900 -0.547 0.000 1.155 535 Y CA 0.912 58.653 58.100 -0.599 0.000 1.203 535 Y CB -1.057 36.751 38.460 -1.087 0.000 0.980 535 Y HN 0.532 nan 8.280 nan 0.000 0.530 536 Y N -0.582 119.743 120.300 0.042 0.000 2.457 536 Y HA 0.115 4.662 4.550 -0.005 0.000 0.263 536 Y C 0.505 176.462 175.900 0.095 0.000 1.164 536 Y CA -0.786 57.389 58.100 0.125 0.000 1.274 536 Y CB -0.073 38.484 38.460 0.161 0.000 1.097 536 Y HN -0.092 nan 8.280 nan 0.000 0.523 537 D N 0.310 120.808 120.400 0.163 0.000 2.412 537 D HA 0.257 4.895 4.640 -0.004 0.000 0.257 537 D C 1.297 177.654 176.300 0.096 0.000 1.217 537 D CA 1.750 55.815 54.000 0.108 0.000 0.897 537 D CB 0.270 41.103 40.800 0.055 0.000 1.132 537 D HN 0.486 nan 8.370 nan 0.000 0.493 538 G N 3.167 112.028 108.800 0.102 0.000 2.225 538 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.254 538 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.254 538 G C 0.456 175.420 174.900 0.107 0.000 0.988 538 G CA 0.157 45.309 45.100 0.087 0.000 0.625 538 G HN 0.547 nan 8.290 nan 0.000 0.527 539 L N 0.552 121.866 121.223 0.151 0.000 2.456 539 L HA 0.370 4.708 4.340 -0.004 0.000 0.272 539 L C 1.594 178.555 176.870 0.151 0.000 1.189 539 L CA 0.505 55.450 54.840 0.175 0.000 0.846 539 L CB 1.073 43.294 42.059 0.270 0.000 1.111 539 L HN 0.379 nan 8.230 nan 0.000 0.475 540 E N 0.989 121.257 120.200 0.115 0.000 2.102 540 E HA -0.128 4.220 4.350 -0.004 0.000 0.190 540 E C 1.942 178.570 176.600 0.045 0.000 0.971 540 E CA 1.086 57.532 56.400 0.076 0.000 0.821 540 E CB 0.253 29.985 29.700 0.054 0.000 0.777 540 E HN 0.752 nan 8.360 nan 0.000 0.460 541 S N -0.832 114.890 115.700 0.037 0.000 2.387 541 S HA -0.108 4.360 4.470 -0.004 0.000 0.226 541 S C 0.304 174.684 174.600 -0.368 0.000 1.026 541 S CA 0.556 58.679 58.200 -0.128 0.000 0.972 541 S CB -0.257 62.905 63.200 -0.064 0.000 0.814 541 S HN 0.275 nan 8.310 nan 0.000 0.477 542 Y N 2.501 122.899 120.300 0.164 0.000 2.787 542 Y HA 0.527 5.074 4.550 -0.004 0.000 0.352 542 Y C -2.922 173.139 175.900 0.269 0.000 1.027 542 Y CA -2.890 55.344 58.100 0.223 0.000 1.219 542 Y CB 0.847 39.519 38.460 0.354 0.000 1.110 542 Y HN 0.136 nan 8.280 nan 0.000 0.614 543 P HA -0.019 nan 4.420 nan 0.000 0.268 543 P C 1.069 178.489 177.300 0.200 0.000 1.204 543 P CA 0.406 63.626 63.100 0.200 0.000 0.768 543 P CB 1.539 33.316 31.700 0.128 0.000 0.842 544 S N 3.641 119.459 115.700 0.196 0.000 2.387 544 S HA -0.220 4.247 4.470 -0.004 0.000 0.230 544 S C 1.580 176.236 174.600 0.093 0.000 1.035 544 S CA 1.698 59.983 58.200 0.143 0.000 1.014 544 S CB -0.637 62.649 63.200 0.143 0.000 0.836 544 S HN 0.565 nan 8.310 nan 0.000 0.466 545 K N 0.352 120.817 120.400 0.109 0.000 2.280 545 K HA -0.071 4.246 4.320 -0.004 0.000 0.202 545 K C 0.975 177.662 176.600 0.144 0.000 1.047 545 K CA 1.814 58.169 56.287 0.113 0.000 0.942 545 K CB -0.596 31.967 32.500 0.105 0.000 0.739 545 K HN 0.482 nan 8.250 nan 0.000 0.457 546 N N 0.647 119.433 118.700 0.143 0.000 2.268 546 N HA 0.170 4.908 4.740 -0.004 0.000 0.204 546 N C -0.553 175.016 175.510 0.099 0.000 1.124 546 N CA -0.402 52.762 53.050 0.189 0.000 0.838 546 N CB 0.229 38.850 38.487 0.223 0.000 0.994 546 N HN 0.058 nan 8.380 nan 0.000 0.489 547 L N 1.102 122.323 121.223 -0.003 0.000 2.417 547 L HA 0.235 4.573 4.340 -0.004 0.000 0.268 547 L C 0.558 177.314 176.870 -0.191 0.000 1.158 547 L CA -0.564 54.190 54.840 -0.143 0.000 0.819 547 L CB 0.922 42.859 42.059 -0.204 0.000 1.112 547 L HN -0.117 nan 8.230 nan 0.000 0.458 551 L N 2.602 123.822 121.223 -0.005 0.000 2.485 551 L HA 0.262 4.600 4.340 -0.004 0.000 0.275 551 L C 0.490 177.356 176.870 -0.007 0.000 1.207 551 L CA 0.643 55.482 54.840 -0.001 0.000 0.855 551 L CB -0.215 41.843 42.059 -0.002 0.000 1.114 551 L HN 0.690 nan 8.230 nan 0.000 0.485 552 N N 2.932 121.630 118.700 -0.004 0.000 2.727 552 N HA -0.162 4.576 4.740 -0.004 0.000 0.251 552 N C -1.910 173.592 175.510 -0.013 0.000 1.040 552 N CA 0.867 53.913 53.050 -0.008 0.000 0.712 552 N CB -0.938 37.544 38.487 -0.009 0.000 0.912 552 N HN 0.588 nan 8.380 nan 0.000 0.545 553 P HA -0.117 nan 4.420 nan 0.000 0.220 553 P C 1.653 178.939 177.300 -0.024 0.000 1.148 553 P CA 0.721 63.809 63.100 -0.020 0.000 0.803 553 P CB 0.222 31.913 31.700 -0.015 0.000 0.782 554 L N -0.817 120.395 121.223 -0.018 0.000 2.465 554 L HA -0.008 4.330 4.340 -0.004 0.000 0.224 554 L C 1.637 178.493 176.870 -0.023 0.000 1.145 554 L CA 0.981 55.809 54.840 -0.021 0.000 0.834 554 L CB -0.615 41.435 42.059 -0.014 0.000 0.944 554 L HN -0.072 nan 8.230 nan 0.000 0.451 555 S N -0.428 115.259 115.700 -0.022 0.000 2.575 555 S HA 0.484 4.951 4.470 -0.004 0.000 0.237 555 S C 0.315 174.899 174.600 -0.027 0.000 0.975 555 S CA -0.095 58.092 58.200 -0.022 0.000 0.960 555 S CB 0.525 63.714 63.200 -0.018 0.000 0.822 555 S HN 0.292 nan 8.310 nan 0.000 0.472 556 A N 0.757 123.557 122.820 -0.033 0.000 2.437 556 A HA 0.535 4.853 4.320 -0.004 0.000 0.293 556 A C 0.410 177.963 177.584 -0.051 0.000 1.038 556 A CA -0.575 51.439 52.037 -0.039 0.000 0.708 556 A CB 1.030 20.008 19.000 -0.037 0.000 1.251 556 A HN 0.085 nan 8.150 nan 0.000 0.409 557 D N 1.540 121.908 120.400 -0.055 0.000 2.103 557 D HA -0.128 4.510 4.640 -0.004 0.000 0.190 557 D C 0.309 176.555 176.300 -0.090 0.000 0.997 557 D CA 1.831 55.788 54.000 -0.073 0.000 0.833 557 D CB 0.034 40.796 40.800 -0.063 0.000 0.961 557 D HN 0.331 nan 8.370 nan 0.000 0.447 558 L N 1.457 122.637 121.223 -0.072 0.000 2.255 558 L HA 0.313 4.651 4.340 -0.004 0.000 0.289 558 L C 0.674 177.507 176.870 -0.062 0.000 1.046 558 L CA 0.084 54.881 54.840 -0.072 0.000 0.816 558 L CB 0.630 42.658 42.059 -0.052 0.000 1.197 558 L HN 0.288 nan 8.230 nan 0.000 0.427 559 N N 1.509 120.169 118.700 -0.066 0.000 2.240 559 N HA 0.249 4.987 4.740 -0.004 0.000 0.240 559 N C -0.028 175.448 175.510 -0.056 0.000 1.277 559 N CA -0.423 52.593 53.050 -0.056 0.000 0.873 559 N CB 0.607 39.062 38.487 -0.052 0.000 1.222 559 N HN 0.546 nan 8.380 nan 0.000 0.507 563 Q N 0.491 120.385 119.800 0.157 0.000 2.376 563 Q HA 0.074 4.412 4.340 -0.004 0.000 0.206 563 Q C 0.023 175.950 176.000 -0.122 0.000 0.921 563 Q CA 1.230 57.078 55.803 0.075 0.000 0.911 563 Q CB 0.966 29.768 28.738 0.106 0.000 1.032 563 Q HN 0.639 nan 8.270 nan 0.000 0.510 564 T N -1.492 112.970 114.554 -0.153 0.000 2.916 564 T HA 0.354 4.702 4.350 -0.004 0.000 0.305 564 T C 0.216 174.804 174.700 -0.188 0.000 1.119 564 T CA -0.595 61.251 62.100 -0.425 0.000 1.008 564 T CB 1.090 69.364 68.868 -0.990 0.000 1.129 564 T HN 0.064 nan 8.240 nan 0.000 0.480 565 L N 3.752 124.895 121.223 -0.133 0.000 2.478 565 L HA 0.114 4.452 4.340 -0.004 0.000 0.223 565 L C 2.294 179.221 176.870 0.096 0.000 1.140 565 L CA 0.264 55.142 54.840 0.064 0.000 0.842 565 L CB -0.482 41.690 42.059 0.188 0.000 0.953 565 L HN 0.597 nan 8.230 nan 0.000 0.452 566 L N 0.161 121.214 121.223 -0.284 0.000 1.990 566 L HA -0.235 4.103 4.340 -0.004 0.000 0.213 566 L C 2.285 178.830 176.870 -0.541 0.000 1.072 566 L CA 2.159 56.613 54.840 -0.643 0.000 0.755 566 L CB -0.598 40.706 42.059 -1.259 0.000 0.889 566 L HN 0.028 nan 8.230 nan 0.000 0.432 567 F N 0.230 119.927 119.950 -0.422 0.000 2.171 567 F HA 0.022 4.548 4.527 -0.000 0.000 0.300 567 F C 2.532 178.004 175.800 -0.548 0.000 1.090 567 F CA 1.059 58.632 58.000 -0.711 0.000 1.293 567 F CB -1.697 36.931 39.000 -0.620 0.000 1.013 567 F HN 0.196 nan 8.300 nan 0.000 0.486 568 G N -0.172 108.554 108.800 -0.123 0.000 2.422 568 G HA2 -0.134 3.824 3.960 -0.004 0.000 0.218 568 G HA3 -0.134 3.824 3.960 -0.004 0.000 0.218 568 G C 2.067 176.713 174.900 -0.424 0.000 1.146 568 G CA 0.826 45.827 45.100 -0.165 0.000 0.769 568 G HN 0.512 nan 8.290 nan 0.000 0.547 569 G N 0.773 109.166 108.800 -0.677 0.000 2.408 569 G HA2 -0.091 3.867 3.960 -0.004 0.000 0.217 569 G HA3 -0.091 3.867 3.960 -0.004 0.000 0.217 569 G C 1.777 176.127 174.900 -0.918 0.000 1.150 569 G CA 0.621 44.849 45.100 -1.454 0.000 0.776 569 G HN 0.423 nan 8.290 nan 0.000 0.542 570 L N 0.055 120.881 121.223 -0.662 0.000 2.056 570 L HA -0.016 4.322 4.340 -0.004 0.000 0.207 570 L C 2.839 179.528 176.870 -0.302 0.000 1.078 570 L CA 1.107 55.643 54.840 -0.506 0.000 0.749 570 L CB -0.520 41.050 42.059 -0.816 0.000 0.901 570 L HN 0.277 nan 8.230 nan 0.000 0.433 571 E N 0.134 120.168 120.200 -0.275 0.000 2.058 571 E HA -0.202 4.146 4.350 -0.004 0.000 0.194 571 E C 2.314 178.855 176.600 -0.098 0.000 0.997 571 E CA 1.683 58.048 56.400 -0.059 0.000 0.801 571 E CB -0.119 29.568 29.700 -0.021 0.000 0.746 571 E HN 0.362 nan 8.360 nan 0.000 0.450 572 S N 0.761 116.318 115.700 -0.239 0.000 2.382 572 S HA -0.139 4.329 4.470 -0.004 0.000 0.228 572 S C 2.052 176.634 174.600 -0.030 0.000 1.027 572 S CA 0.838 58.890 58.200 -0.247 0.000 0.991 572 S CB -0.199 62.671 63.200 -0.551 0.000 0.823 572 S HN 0.188 nan 8.310 nan 0.000 0.469 573 I N 1.829 122.407 120.570 0.013 0.000 2.142 573 I HA -0.238 3.930 4.170 -0.004 0.000 0.240 573 I C 2.768 178.931 176.117 0.078 0.000 1.078 573 I CA 1.131 62.508 61.300 0.129 0.000 1.343 573 I CB -0.602 37.407 38.000 0.015 0.000 1.046 573 I HN 0.269 nan 8.210 nan 0.000 0.405 574 A N -0.176 122.674 122.820 0.050 0.000 1.903 574 A HA -0.328 3.990 4.320 -0.004 0.000 0.219 574 A C 2.321 179.953 177.584 0.080 0.000 1.191 574 A CA 2.048 54.124 52.037 0.066 0.000 0.638 574 A CB -1.213 17.841 19.000 0.091 0.000 0.823 574 A HN 0.547 nan 8.150 nan 0.000 0.451 575 H N -0.284 118.782 119.070 -0.006 0.000 2.524 575 H HA 0.032 4.585 4.556 -0.004 0.000 0.282 575 H C 0.340 175.668 175.328 -0.001 0.000 1.016 575 H CA 0.646 56.685 56.048 -0.015 0.000 1.270 575 H CB 0.029 29.765 29.762 -0.044 0.000 1.394 575 H HN 0.486 nan 8.280 nan 0.000 0.568 584 L N 1.502 122.553 121.223 -0.287 0.000 2.375 584 L HA 0.482 4.820 4.340 -0.004 0.000 0.271 584 L C 0.597 177.092 176.870 -0.625 0.000 1.107 584 L CA -0.041 54.469 54.840 -0.550 0.000 0.806 584 L CB 0.620 42.198 42.059 -0.802 0.000 1.146 584 L HN 0.112 nan 8.230 nan 0.000 0.447 585 K N 3.537 123.481 120.400 -0.761 0.000 2.578 585 K HA 0.567 4.885 4.320 -0.004 0.000 0.250 585 K C -1.573 174.811 176.600 -0.361 0.000 0.955 585 K CA -0.515 55.290 56.287 -0.803 0.000 0.825 585 K CB 1.920 33.584 32.500 -1.393 0.000 1.151 585 K HN 0.131 nan 8.250 nan 0.000 0.432 586 F N 2.626 122.711 119.950 0.225 0.000 2.577 586 F HA 0.582 5.107 4.527 -0.004 0.000 0.318 586 F C -0.271 176.009 175.800 0.800 0.000 1.065 586 F CA -1.602 56.643 58.000 0.407 0.000 0.929 586 F CB 1.362 40.458 39.000 0.160 0.000 1.237 586 F HN 0.450 nan 8.300 nan 0.000 0.468 587 F N -0.301 120.036 119.950 0.645 0.000 2.626 587 F HA 0.803 5.328 4.527 -0.003 0.000 0.311 587 F C -1.435 174.518 175.800 0.255 0.000 1.088 587 F CA -0.947 57.268 58.000 0.358 0.000 0.949 587 F CB 2.211 41.172 39.000 -0.065 0.000 1.322 587 F HN 0.523 nan 8.300 nan 0.000 0.461 588 E N 2.359 122.686 120.200 0.211 0.000 2.311 588 E HA 0.425 4.773 4.350 -0.004 0.000 0.281 588 E C -2.218 174.316 176.600 -0.110 0.000 0.905 588 E CA -0.622 55.811 56.400 0.054 0.000 0.778 588 E CB 1.572 31.388 29.700 0.193 0.000 1.240 588 E HN 0.607 nan 8.360 nan 0.000 0.410 589 F N 2.213 122.131 119.950 -0.054 0.000 2.394 589 F HA 0.746 5.271 4.527 -0.003 0.000 0.340 589 F C 0.984 176.546 175.800 -0.397 0.000 1.105 589 F CA 0.267 58.077 58.000 -0.316 0.000 1.124 589 F CB 2.151 40.973 39.000 -0.296 0.000 1.145 589 F HN 0.509 nan 8.300 nan 0.000 0.505 590 G N 2.270 110.752 108.800 -0.530 0.000 2.556 590 G HA2 0.151 4.109 3.960 -0.004 0.000 0.294 590 G HA3 0.151 4.109 3.960 -0.004 0.000 0.294 590 G C -1.910 172.840 174.900 -0.250 0.000 1.516 590 G CA -1.117 43.801 45.100 -0.303 0.000 0.824 590 G HN 0.581 nan 8.290 nan 0.000 0.535 591 N N -0.697 118.032 118.700 0.049 0.000 2.492 591 N HA 0.391 5.129 4.740 -0.004 0.000 0.260 591 N C -0.314 175.137 175.510 -0.099 0.000 1.215 591 N CA 0.164 53.232 53.050 0.030 0.000 0.923 591 N CB 0.642 39.137 38.487 0.013 0.000 1.092 591 N HN 0.462 nan 8.380 nan 0.000 0.448 592 C N 2.035 121.214 119.300 -0.202 0.000 2.667 592 C HA 0.551 5.009 4.460 -0.004 0.000 0.323 592 C C -1.015 173.700 174.990 -0.457 0.000 1.214 592 C CA -0.716 58.200 59.018 -0.170 0.000 1.721 592 C CB 0.383 28.083 27.740 -0.065 0.000 2.275 592 C HN 0.628 nan 8.230 nan 0.000 0.491 593 Y N 1.559 121.899 120.300 0.067 0.000 2.442 593 Y HA 0.663 5.211 4.550 -0.003 0.000 0.344 593 Y C 0.301 176.220 175.900 0.032 0.000 0.976 593 Y CA -0.476 57.613 58.100 -0.018 0.000 1.040 593 Y CB 1.398 39.848 38.460 -0.017 0.000 1.228 593 Y HN 0.840 nan 8.280 nan 0.000 0.451 594 H N 0.407 119.429 119.070 -0.081 0.000 3.037 594 H HA 0.467 5.020 4.556 -0.004 0.000 0.336 594 H C -1.993 173.345 175.328 0.017 0.000 1.323 594 H CA -1.057 54.956 56.048 -0.059 0.000 1.159 594 H CB 0.849 30.639 29.762 0.047 0.000 1.882 594 H HN 0.446 nan 8.280 nan 0.000 0.535 610 S N 4.410 119.620 115.700 -0.817 0.000 2.547 610 S HA 0.570 5.037 4.470 -0.004 0.000 0.281 610 S C -1.669 172.489 174.600 -0.736 0.000 1.118 610 S CA -0.692 57.126 58.200 -0.638 0.000 0.947 610 S CB 1.434 64.382 63.200 -0.419 0.000 1.053 610 S HN 0.607 nan 8.310 nan 0.000 0.482 611 E N 2.395 122.329 120.200 -0.443 0.000 2.165 611 E HA 0.424 4.772 4.350 -0.004 0.000 0.266 611 E C -1.637 174.897 176.600 -0.110 0.000 0.889 611 E CA -0.635 55.569 56.400 -0.327 0.000 0.756 611 E CB 1.549 31.152 29.700 -0.161 0.000 1.131 611 E HN 0.513 nan 8.360 nan 0.000 0.411 612 D N 1.450 121.831 120.400 -0.032 0.000 2.780 612 D HA 0.175 4.813 4.640 -0.004 0.000 0.242 612 D C -1.397 175.026 176.300 0.204 0.000 1.135 612 D CA -0.562 53.501 54.000 0.104 0.000 0.859 612 D CB 1.276 42.168 40.800 0.153 0.000 1.530 612 D HN 0.281 nan 8.370 nan 0.000 0.493 613 Y N 2.097 122.429 120.300 0.052 0.000 2.304 613 Y HA 0.306 4.854 4.550 -0.003 0.000 0.328 613 Y C -0.223 175.731 175.900 0.090 0.000 1.123 613 Y CA 0.245 58.420 58.100 0.126 0.000 1.218 613 Y CB 0.535 39.103 38.460 0.179 0.000 1.207 613 Y HN 0.395 nan 8.280 nan 0.000 0.495 614 H N 5.113 124.099 119.070 -0.140 0.000 2.797 614 H HA 0.415 4.970 4.556 -0.003 0.000 0.372 614 H C -1.594 173.602 175.328 -0.220 0.000 1.168 614 H CA -1.003 55.016 56.048 -0.048 0.000 1.163 614 H CB 2.486 32.221 29.762 -0.044 0.000 1.778 614 H HN 0.547 nan 8.280 nan 0.000 0.551 615 L N 1.337 122.530 121.223 -0.050 0.000 2.305 615 L HA 0.541 4.879 4.340 -0.004 0.000 0.284 615 L C -0.135 176.564 176.870 -0.286 0.000 1.013 615 L CA -0.179 54.438 54.840 -0.372 0.000 0.819 615 L CB 1.237 42.989 42.059 -0.512 0.000 1.227 615 L HN 0.711 nan 8.230 nan 0.000 0.417 616 G N 4.911 113.523 108.800 -0.313 0.000 2.388 616 G HA2 0.631 4.589 3.960 -0.004 0.000 0.330 616 G HA3 0.631 4.589 3.960 -0.004 0.000 0.330 616 G C -1.638 172.935 174.900 -0.546 0.000 1.142 616 G CA -0.466 44.317 45.100 -0.529 0.000 0.908 616 G HN 0.467 nan 8.290 nan 0.000 0.473 617 L N 1.757 122.574 121.223 -0.677 0.000 2.381 617 L HA 0.576 4.914 4.340 -0.004 0.000 0.274 617 L C -0.871 175.914 176.870 -0.141 0.000 0.988 617 L CA -0.871 53.853 54.840 -0.192 0.000 0.824 617 L CB 1.632 43.576 42.059 -0.193 0.000 1.263 617 L HN 0.526 nan 8.230 nan 0.000 0.410 618 W N 4.242 125.759 121.300 0.363 0.000 2.683 618 W HA 0.723 5.380 4.660 -0.004 0.000 0.329 618 W C -1.177 175.422 176.519 0.134 0.000 1.037 618 W CA -0.762 56.750 57.345 0.278 0.000 1.232 618 W CB 2.274 31.871 29.460 0.229 0.000 1.390 618 W HN 0.070 nan 8.180 nan 0.000 0.465 619 V N 2.492 122.600 119.914 0.323 0.000 2.525 619 V HA 0.246 4.364 4.120 -0.004 0.000 0.299 619 V C 0.391 176.607 176.094 0.203 0.000 1.034 619 V CA -0.587 61.809 62.300 0.161 0.000 0.863 619 V CB 1.882 33.835 31.823 0.217 0.000 0.999 619 V HN 0.576 nan 8.190 nan 0.000 0.423 620 T N 1.860 116.442 114.554 0.047 0.000 2.899 620 T HA 0.885 5.233 4.350 -0.004 0.000 0.284 620 T C 0.211 174.983 174.700 0.121 0.000 1.004 620 T CA 0.131 62.259 62.100 0.047 0.000 1.043 620 T CB 1.907 70.746 68.868 -0.048 0.000 1.013 620 T HN 1.220 nan 8.240 nan 0.000 0.518 626 N N 0.573 119.320 118.700 0.078 0.000 2.227 626 N HA 0.342 5.080 4.740 -0.004 0.000 0.196 626 N C -0.391 175.188 175.510 0.114 0.000 1.142 626 N CA 0.426 53.525 53.050 0.080 0.000 0.887 626 N CB 0.749 39.276 38.487 0.067 0.000 1.022 626 N HN 0.639 nan 8.380 nan 0.000 0.500 627 S N 0.066 115.861 115.700 0.157 0.000 2.565 627 S HA 0.040 4.508 4.470 -0.004 0.000 0.276 627 S C 0.834 175.524 174.600 0.150 0.000 1.326 627 S CA -0.825 57.479 58.200 0.172 0.000 1.045 627 S CB 1.286 64.611 63.200 0.208 0.000 0.918 627 S HN 0.344 nan 8.310 nan 0.000 0.505 628 W N 2.797 124.086 121.300 -0.019 0.000 2.342 628 W HA -0.252 4.405 4.660 -0.004 0.000 0.297 628 W C 1.888 178.352 176.519 -0.092 0.000 1.213 628 W CA 1.736 59.057 57.345 -0.039 0.000 1.251 628 W CB -0.778 28.661 29.460 -0.035 0.000 1.136 628 W HN 0.841 nan 8.180 nan 0.000 0.526 629 A N 0.504 123.297 122.820 -0.045 0.000 1.948 629 A HA -0.182 4.136 4.320 -0.004 0.000 0.220 629 A C 1.106 178.455 177.584 -0.391 0.000 1.177 629 A CA 1.411 53.294 52.037 -0.257 0.000 0.636 629 A CB -1.095 17.681 19.000 -0.374 0.000 0.815 629 A HN 0.389 nan 8.150 nan 0.000 0.449 636 S N 1.771 117.370 115.700 -0.169 0.000 2.669 636 S HA 0.442 4.910 4.470 -0.004 0.000 0.266 636 S C 0.446 174.606 174.600 -0.733 0.000 1.149 636 S CA 0.132 58.177 58.200 -0.259 0.000 0.842 636 S CB 0.819 63.959 63.200 -0.100 0.000 1.160 636 S HN 1.208 nan 8.310 nan 0.000 0.487 637 V N 1.260 120.921 119.914 -0.422 0.000 3.217 637 V HA 0.126 4.244 4.120 -0.004 0.000 0.264 637 V C 2.736 178.726 176.094 -0.174 0.000 1.135 637 V CA 2.301 64.427 62.300 -0.290 0.000 1.142 637 V CB -1.480 30.400 31.823 0.095 0.000 0.754 637 V HN 1.069 nan 8.190 nan 0.000 0.484 638 Y N 1.026 121.221 120.300 -0.174 0.000 2.224 638 Y HA -0.255 4.293 4.550 -0.004 0.000 0.289 638 Y C 2.258 178.030 175.900 -0.213 0.000 1.146 638 Y CA 2.230 60.244 58.100 -0.144 0.000 1.182 638 Y CB -0.845 37.542 38.460 -0.122 0.000 0.983 638 Y HN 0.686 nan 8.280 nan 0.000 0.524 639 E N -0.162 119.886 120.200 -0.253 0.000 2.106 639 E HA -0.156 4.192 4.350 -0.004 0.000 0.192 639 E C 2.054 178.458 176.600 -0.327 0.000 0.984 639 E CA 1.397 57.602 56.400 -0.324 0.000 0.806 639 E CB -0.546 29.003 29.700 -0.252 0.000 0.750 639 E HN 0.531 nan 8.360 nan 0.000 0.458 640 L N 1.663 122.792 121.223 -0.156 0.000 2.046 640 L HA -0.116 4.222 4.340 -0.004 0.000 0.208 640 L C 2.521 179.203 176.870 -0.314 0.000 1.077 640 L CA 2.127 56.949 54.840 -0.031 0.000 0.747 640 L CB -0.541 41.538 42.059 0.034 0.000 0.896 640 L HN 0.096 nan 8.230 nan 0.000 0.432 641 K N -0.468 119.677 120.400 -0.425 0.000 2.044 641 K HA -0.228 4.089 4.320 -0.004 0.000 0.210 641 K C 2.005 178.323 176.600 -0.471 0.000 1.049 641 K CA 1.772 57.683 56.287 -0.627 0.000 0.927 641 K CB -0.390 31.954 32.500 -0.260 0.000 0.713 641 K HN 0.443 nan 8.250 nan 0.000 0.443 642 A N 0.106 122.703 122.820 -0.372 0.000 1.883 642 A HA -0.173 4.145 4.320 -0.004 0.000 0.217 642 A C 1.994 179.373 177.584 -0.342 0.000 1.186 642 A CA 1.638 53.463 52.037 -0.353 0.000 0.624 642 A CB -0.998 17.767 19.000 -0.392 0.000 0.822 642 A HN 0.470 nan 8.150 nan 0.000 0.444 643 Y N -0.132 120.027 120.300 -0.235 0.000 2.165 643 Y HA -0.166 4.382 4.550 -0.004 0.000 0.286 643 Y C 2.637 178.304 175.900 -0.388 0.000 1.155 643 Y CA 1.176 59.127 58.100 -0.249 0.000 1.164 643 Y CB -1.015 37.339 38.460 -0.177 0.000 0.978 643 Y HN 0.087 nan 8.280 nan 0.000 0.513 644 V N 0.076 119.753 119.914 -0.395 0.000 2.343 644 V HA -0.287 3.831 4.120 -0.004 0.000 0.247 644 V C 2.334 177.942 176.094 -0.811 0.000 1.051 644 V CA 2.182 64.058 62.300 -0.706 0.000 1.036 644 V CB -0.548 30.691 31.823 -0.973 0.000 0.654 644 V HN 0.426 nan 8.190 nan 0.000 0.451 645 E N 0.323 120.207 120.200 -0.527 0.000 2.077 645 E HA -0.245 4.102 4.350 -0.004 0.000 0.193 645 E C 1.999 178.496 176.600 -0.170 0.000 0.989 645 E CA 1.406 57.634 56.400 -0.286 0.000 0.800 645 E CB -0.055 29.545 29.700 -0.166 0.000 0.746 645 E HN 0.588 nan 8.360 nan 0.000 0.452 646 N N 0.496 119.091 118.700 -0.175 0.000 2.244 646 N HA -0.114 4.624 4.740 -0.004 0.000 0.183 646 N C 1.845 177.310 175.510 -0.076 0.000 1.016 646 N CA 0.842 53.836 53.050 -0.094 0.000 0.866 646 N CB -0.131 38.314 38.487 -0.069 0.000 0.980 646 N HN 0.299 nan 8.380 nan 0.000 0.430 647 I N -0.020 120.462 120.570 -0.147 0.000 2.233 647 I HA -0.211 3.957 4.170 -0.004 0.000 0.243 647 I C 1.591 177.740 176.117 0.053 0.000 1.093 647 I CA 0.736 61.990 61.300 -0.076 0.000 1.380 647 I CB -0.246 37.667 38.000 -0.146 0.000 1.067 647 I HN -0.083 nan 8.210 nan 0.000 0.413 648 F N 1.645 121.556 119.950 -0.065 0.000 2.091 648 F HA -0.260 4.264 4.527 -0.004 0.000 0.299 648 F C 2.470 178.226 175.800 -0.073 0.000 1.103 648 F CA 1.439 59.393 58.000 -0.078 0.000 1.228 648 F CB -1.189 37.761 39.000 -0.084 0.000 0.984 648 F HN -0.016 nan 8.300 nan 0.000 0.477 649 K N -0.377 120.103 120.400 0.133 0.000 2.026 649 K HA -0.185 4.133 4.320 -0.004 0.000 0.208 649 K C 2.147 178.767 176.600 0.033 0.000 1.048 649 K CA 1.247 57.565 56.287 0.053 0.000 0.929 649 K CB -0.247 32.267 32.500 0.023 0.000 0.713 649 K HN -0.109 nan 8.250 nan 0.000 0.439 650 R N 1.274 121.794 120.500 0.033 0.000 2.139 650 R HA -0.092 4.246 4.340 -0.004 0.000 0.243 650 R C 1.339 177.654 176.300 0.025 0.000 1.145 650 R CA 1.453 57.571 56.100 0.031 0.000 0.976 650 R CB -0.372 29.953 30.300 0.042 0.000 0.866 650 R HN 0.191 nan 8.270 nan 0.000 0.449 651 L N -0.962 120.274 121.223 0.021 0.000 2.611 651 L HA 0.301 4.638 4.340 -0.004 0.000 0.229 651 L C 1.081 177.925 176.870 -0.044 0.000 1.137 651 L CA 0.306 55.127 54.840 -0.032 0.000 0.901 651 L CB -0.036 41.971 42.059 -0.086 0.000 1.098 651 L HN 0.505 nan 8.230 nan 0.000 0.456 652 G N 1.204 109.992 108.800 -0.020 0.000 2.179 652 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.257 652 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.257 652 G C 0.024 174.894 174.900 -0.051 0.000 1.010 652 G CA 0.066 45.148 45.100 -0.029 0.000 0.736 652 G HN 0.232 nan 8.290 nan 0.000 0.513 653 L N 1.030 122.215 121.223 -0.063 0.000 2.410 653 L HA 0.483 4.821 4.340 -0.004 0.000 0.273 653 L C 0.442 177.247 176.870 -0.108 0.000 1.152 653 L CA -0.405 54.359 54.840 -0.127 0.000 0.855 653 L CB 0.935 42.857 42.059 -0.228 0.000 1.129 653 L HN 0.205 nan 8.230 nan 0.000 0.463 654 D N 3.827 124.164 120.400 -0.106 0.000 2.344 654 D HA 0.049 4.687 4.640 -0.004 0.000 0.253 654 D C 1.026 177.254 176.300 -0.119 0.000 1.255 654 D CA -0.212 53.746 54.000 -0.071 0.000 0.894 654 D CB 0.696 41.479 40.800 -0.028 0.000 1.067 654 D HN 0.419 nan 8.370 nan 0.000 0.492 655 L N 3.538 124.663 121.223 -0.163 0.000 2.127 655 L HA -0.164 4.174 4.340 -0.004 0.000 0.211 655 L C 1.667 178.397 176.870 -0.233 0.000 1.089 655 L CA 1.687 56.390 54.840 -0.229 0.000 0.757 655 L CB -1.022 40.855 42.059 -0.305 0.000 0.899 655 L HN 0.639 nan 8.230 nan 0.000 0.434 656 H N -2.077 116.973 119.070 -0.032 0.000 2.546 656 H HA -0.001 4.553 4.556 -0.003 0.000 0.277 656 H C 2.065 177.371 175.328 -0.036 0.000 1.004 656 H CA 0.883 56.915 56.048 -0.027 0.000 1.231 656 H CB 0.118 29.867 29.762 -0.022 0.000 1.382 656 H HN 0.379 nan 8.280 nan 0.000 0.580 657 S N 0.239 115.956 115.700 0.028 0.000 2.575 657 S HA 0.116 4.584 4.470 -0.004 0.000 0.215 657 S C 0.408 174.982 174.600 -0.044 0.000 0.966 657 S CA -0.360 57.834 58.200 -0.010 0.000 0.911 657 S CB -0.113 63.068 63.200 -0.031 0.000 0.780 657 S HN 0.150 nan 8.310 nan 0.000 0.514 658 L N 1.980 123.167 121.223 -0.060 0.000 2.350 658 L HA 0.526 4.864 4.340 -0.004 0.000 0.275 658 L C -0.543 176.304 176.870 -0.039 0.000 1.099 658 L CA -0.873 53.922 54.840 -0.077 0.000 0.808 658 L CB 1.520 43.515 42.059 -0.108 0.000 1.149 658 L HN 0.016 nan 8.230 nan 0.000 0.442 659 V N 3.843 123.732 119.914 -0.041 0.000 2.384 659 V HA 0.356 4.474 4.120 -0.004 0.000 0.287 659 V C 0.059 176.137 176.094 -0.027 0.000 1.020 659 V CA -0.544 61.739 62.300 -0.028 0.000 0.850 659 V CB 2.022 33.828 31.823 -0.029 0.000 0.987 659 V HN 0.419 nan 8.190 nan 0.000 0.436 660 V N 4.072 123.973 119.914 -0.022 0.000 2.483 660 V HA 0.903 5.021 4.120 -0.004 0.000 0.295 660 V C 0.623 176.687 176.094 -0.050 0.000 1.035 660 V CA -0.118 62.163 62.300 -0.032 0.000 0.896 660 V CB 1.734 33.548 31.823 -0.014 0.000 0.986 660 V HN 0.967 nan 8.190 nan 0.000 0.447 661 G N 2.472 111.225 108.800 -0.078 0.000 2.658 661 G HA2 0.479 4.437 3.960 -0.004 0.000 0.292 661 G HA3 0.479 4.437 3.960 -0.004 0.000 0.292 661 G C -1.119 173.713 174.900 -0.114 0.000 1.320 661 G CA -0.724 44.329 45.100 -0.078 0.000 0.933 661 G HN 0.516 nan 8.290 nan 0.000 0.476 662 N N -0.453 118.192 118.700 -0.093 0.000 2.489 662 N HA 0.596 5.334 4.740 -0.004 0.000 0.284 662 N C -1.172 174.277 175.510 -0.101 0.000 1.158 662 N CA -0.321 52.665 53.050 -0.107 0.000 0.965 662 N CB 2.163 40.608 38.487 -0.070 0.000 1.195 662 N HN 0.376 nan 8.380 nan 0.000 0.506 663 L N 0.303 121.458 121.223 -0.114 0.000 2.526 663 L HA 0.341 4.679 4.340 -0.004 0.000 0.263 663 L C -1.269 175.585 176.870 -0.026 0.000 0.943 663 L CA -0.307 54.486 54.840 -0.079 0.000 0.859 663 L CB 1.948 43.929 42.059 -0.130 0.000 1.313 663 L HN 0.433 nan 8.230 nan 0.000 0.406 664 S N 2.745 118.459 115.700 0.023 0.000 2.594 664 S HA 0.796 5.264 4.470 -0.004 0.000 0.296 664 S C -1.474 173.176 174.600 0.084 0.000 1.124 664 S CA -0.497 57.743 58.200 0.067 0.000 1.011 664 S CB 1.308 64.534 63.200 0.044 0.000 1.016 664 S HN 0.829 nan 8.310 nan 0.000 0.485 665 D N 1.991 122.464 120.400 0.121 0.000 2.946 665 D HA 0.222 4.860 4.640 -0.004 0.000 0.337 665 D C -0.052 176.300 176.300 0.086 0.000 1.332 665 D CA -0.496 53.564 54.000 0.099 0.000 0.935 665 D CB -0.501 40.365 40.800 0.109 0.000 1.440 665 D HN 0.372 nan 8.370 nan 0.000 0.540 666 D N -0.462 119.983 120.400 0.075 0.000 2.309 666 D HA -0.004 4.634 4.640 -0.004 0.000 0.212 666 D C 1.529 177.848 176.300 0.032 0.000 0.968 666 D CA 0.841 54.880 54.000 0.064 0.000 0.882 666 D CB -0.101 40.751 40.800 0.086 0.000 0.918 666 D HN 0.328 nan 8.370 nan 0.000 0.503 667 I N -1.429 119.134 120.570 -0.011 0.000 2.685 667 I HA 0.038 4.206 4.170 -0.004 0.000 0.251 667 I C -0.007 175.933 176.117 -0.295 0.000 1.102 667 I CA 0.420 61.591 61.300 -0.215 0.000 1.442 667 I CB 0.153 37.932 38.000 -0.368 0.000 1.194 667 I HN -0.139 nan 8.210 nan 0.000 0.448 668 Y N 0.347 120.679 120.300 0.054 0.000 2.341 668 Y HA 0.236 4.784 4.550 -0.003 0.000 0.337 668 Y C 1.607 177.525 175.900 0.030 0.000 1.014 668 Y CA -0.584 57.542 58.100 0.044 0.000 1.111 668 Y CB 1.294 39.777 38.460 0.038 0.000 1.194 668 Y HN -0.026 nan 8.280 nan 0.000 0.462 669 S N 0.296 116.098 115.700 0.170 0.000 2.371 669 S HA -0.040 4.428 4.470 -0.004 0.000 0.224 669 S C 0.753 175.418 174.600 0.109 0.000 1.029 669 S CA 1.011 59.276 58.200 0.109 0.000 0.978 669 S CB -0.034 63.211 63.200 0.074 0.000 0.833 669 S HN 0.622 nan 8.310 nan 0.000 0.466 670 T N 0.371 115.003 114.554 0.130 0.000 2.916 670 T HA 0.703 5.050 4.350 -0.004 0.000 0.298 670 T C -1.303 173.408 174.700 0.018 0.000 1.031 670 T CA -0.023 62.117 62.100 0.066 0.000 0.993 670 T CB 1.557 70.456 68.868 0.051 0.000 1.045 670 T HN 0.700 nan 8.240 nan 0.000 0.454 671 A N 4.001 126.740 122.820 -0.136 0.000 2.609 671 A HA 0.829 5.147 4.320 -0.004 0.000 0.291 671 A C -1.808 175.519 177.584 -0.428 0.000 1.096 671 A CA -0.732 51.068 52.037 -0.395 0.000 0.684 671 A CB 1.277 19.752 19.000 -0.875 0.000 1.282 671 A HN 0.800 nan 8.150 nan 0.000 0.412 672 L N 1.296 122.111 121.223 -0.680 0.000 2.325 672 L HA 0.661 4.999 4.340 -0.004 0.000 0.278 672 L C 0.440 176.937 176.870 -0.622 0.000 1.023 672 L CA -0.629 53.831 54.840 -0.633 0.000 0.811 672 L CB 2.195 43.794 42.059 -0.767 0.000 1.249 672 L HN 0.922 nan 8.230 nan 0.000 0.431 673 T N -0.401 113.947 114.554 -0.344 0.000 2.895 673 T HA 0.697 5.045 4.350 -0.004 0.000 0.283 673 T C -0.474 174.156 174.700 -0.117 0.000 1.014 673 T CA -0.740 61.230 62.100 -0.216 0.000 1.037 673 T CB 1.932 70.716 68.868 -0.140 0.000 1.006 673 T HN 0.202 nan 8.240 nan 0.000 0.468 674 V N 3.303 123.203 119.914 -0.023 0.000 2.407 674 V HA 0.533 4.650 4.120 -0.004 0.000 0.291 674 V C -0.743 175.348 176.094 -0.005 0.000 1.018 674 V CA -0.930 61.392 62.300 0.036 0.000 0.842 674 V CB 1.301 33.245 31.823 0.201 0.000 0.996 674 V HN 0.888 nan 8.190 nan 0.000 0.426 675 N N 1.592 120.270 118.700 -0.037 0.000 2.362 675 N HA 0.594 5.332 4.740 -0.004 0.000 0.299 675 N C 0.113 175.576 175.510 -0.079 0.000 1.170 675 N CA -0.507 52.513 53.050 -0.051 0.000 0.825 675 N CB 1.922 40.386 38.487 -0.039 0.000 1.299 675 N HN 0.798 nan 8.380 nan 0.000 0.502 676 T N -2.507 111.998 114.554 -0.081 0.000 2.802 676 T HA 0.262 4.610 4.350 -0.004 0.000 0.305 676 T C 1.631 176.296 174.700 -0.058 0.000 1.053 676 T CA 0.186 62.236 62.100 -0.084 0.000 1.058 676 T CB 0.362 69.184 68.868 -0.076 0.000 0.988 676 T HN 0.587 nan 8.240 nan 0.000 0.539 677 K N 1.226 121.594 120.400 -0.053 0.000 2.052 677 K HA -0.079 4.239 4.320 -0.004 0.000 0.215 677 K C 2.600 179.181 176.600 -0.030 0.000 1.053 677 K CA 2.368 58.633 56.287 -0.036 0.000 0.934 677 K CB -1.946 30.535 32.500 -0.032 0.000 0.717 677 K HN 0.981 nan 8.250 nan 0.000 0.450 678 G N -1.423 107.358 108.800 -0.031 0.000 2.559 678 G HA2 0.297 4.254 3.960 -0.004 0.000 0.216 678 G HA3 0.297 4.254 3.960 -0.004 0.000 0.216 678 G C 1.424 176.311 174.900 -0.021 0.000 1.126 678 G CA 1.025 46.111 45.100 -0.024 0.000 0.778 678 G HN 1.710 nan 8.290 nan 0.000 0.543 679 G N -0.934 107.851 108.800 -0.026 0.000 2.192 679 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.193 679 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.193 679 G C 0.266 175.155 174.900 -0.019 0.000 0.999 679 G CA -0.015 45.072 45.100 -0.021 0.000 0.659 679 G HN 0.521 nan 8.290 nan 0.000 0.503 680 K N 0.516 120.903 120.400 -0.023 0.000 2.368 680 K HA 0.425 4.743 4.320 -0.004 0.000 0.282 680 K C 0.694 177.282 176.600 -0.020 0.000 1.035 680 K CA -0.626 55.651 56.287 -0.017 0.000 0.973 680 K CB 0.557 33.044 32.500 -0.022 0.000 0.957 680 K HN 0.163 nan 8.250 nan 0.000 0.474 681 R N 3.548 124.046 120.500 -0.002 0.000 2.370 681 R HA 0.024 4.362 4.340 -0.004 0.000 0.309 681 R C 0.287 176.595 176.300 0.012 0.000 1.059 681 R CA 0.519 56.624 56.100 0.007 0.000 0.981 681 R CB 0.074 30.390 30.300 0.026 0.000 0.972 681 R HN 0.681 nan 8.270 nan 0.000 0.437 682 L N 2.286 123.514 121.223 0.008 0.000 2.425 682 L HA 0.455 4.793 4.340 -0.004 0.000 0.215 682 L C 0.441 177.389 176.870 0.130 0.000 1.065 682 L CA 0.444 55.294 54.840 0.017 0.000 0.842 682 L CB 0.130 42.132 42.059 -0.096 0.000 1.033 682 L HN 0.727 nan 8.230 nan 0.000 0.474 683 A N -0.849 122.068 122.820 0.163 0.000 2.608 683 A HA 0.712 5.029 4.320 -0.004 0.000 0.292 683 A C -1.032 176.627 177.584 0.125 0.000 1.066 683 A CA -0.335 51.831 52.037 0.215 0.000 0.676 683 A CB 1.475 20.722 19.000 0.412 0.000 1.277 683 A HN -0.093 nan 8.150 nan 0.000 0.413 684 T N 1.303 115.899 114.554 0.070 0.000 2.952 684 T HA 0.742 5.090 4.350 -0.004 0.000 0.305 684 T C -1.175 173.455 174.700 -0.116 0.000 1.064 684 T CA -0.175 61.852 62.100 -0.122 0.000 1.008 684 T CB 0.852 69.664 68.868 -0.094 0.000 1.078 684 T HN 1.432 nan 8.240 nan 0.000 0.459 685 F N -0.394 119.358 119.950 -0.329 0.000 2.628 685 F HA 0.915 5.440 4.527 -0.004 0.000 0.309 685 F C -0.075 175.570 175.800 -0.257 0.000 1.108 685 F CA -0.716 57.130 58.000 -0.257 0.000 0.971 685 F CB 1.179 40.079 39.000 -0.166 0.000 1.279 685 F HN 0.960 nan 8.300 nan 0.000 0.441 686 G N 0.789 109.664 108.800 0.125 0.000 2.392 686 G HA2 0.456 4.414 3.960 -0.004 0.000 0.260 686 G HA3 0.456 4.414 3.960 -0.004 0.000 0.260 686 G C -2.264 172.925 174.900 0.482 0.000 1.226 686 G CA -0.374 44.844 45.100 0.195 0.000 0.913 686 G HN 0.863 nan 8.290 nan 0.000 0.483 687 V N 1.057 121.213 119.914 0.404 0.000 2.383 687 V HA 0.508 4.626 4.120 -0.004 0.000 0.275 687 V C 0.635 176.844 176.094 0.192 0.000 1.036 687 V CA -0.683 61.758 62.300 0.234 0.000 0.889 687 V CB 1.080 32.997 31.823 0.157 0.000 0.985 687 V HN 0.610 nan 8.190 nan 0.000 0.459 688 V N 4.521 124.461 119.914 0.043 0.000 2.637 688 V HA 0.153 4.271 4.120 -0.004 0.000 0.296 688 V C 1.133 177.203 176.094 -0.040 0.000 1.046 688 V CA -0.158 62.105 62.300 -0.062 0.000 1.066 688 V CB 1.348 33.098 31.823 -0.122 0.000 0.968 688 V HN 1.099 nan 8.190 nan 0.000 0.483 689 T N 1.995 116.530 114.554 -0.031 0.000 2.946 689 T HA 0.199 4.547 4.350 -0.004 0.000 0.311 689 T C 1.294 175.988 174.700 -0.009 0.000 1.063 689 T CA 0.172 62.271 62.100 -0.002 0.000 1.139 689 T CB 0.682 69.557 68.868 0.011 0.000 0.994 689 T HN 0.925 nan 8.240 nan 0.000 0.547 690 K N 2.211 122.610 120.400 -0.002 0.000 2.147 690 K HA -0.036 4.281 4.320 -0.004 0.000 0.205 690 K C 1.257 177.862 176.600 0.008 0.000 1.049 690 K CA 1.862 58.148 56.287 -0.003 0.000 0.936 690 K CB -0.708 31.792 32.500 -0.000 0.000 0.722 690 K HN 0.927 nan 8.250 nan 0.000 0.446 694 K N 1.468 121.895 120.400 0.046 0.000 2.074 694 K HA -0.127 4.191 4.320 -0.004 0.000 0.209 694 K C 1.988 178.587 176.600 -0.002 0.000 1.048 694 K CA 1.865 58.163 56.287 0.018 0.000 0.926 694 K CB -0.134 32.368 32.500 0.003 0.000 0.713 694 K HN 0.390 nan 8.250 nan 0.000 0.444 695 A N 0.678 123.494 122.820 -0.008 0.000 1.908 695 A HA -0.136 4.182 4.320 -0.004 0.000 0.218 695 A C 1.585 178.990 177.584 -0.298 0.000 1.181 695 A CA 1.341 53.285 52.037 -0.155 0.000 0.627 695 A CB -0.559 18.328 19.000 -0.189 0.000 0.818 695 A HN 0.266 nan 8.150 nan 0.000 0.445 696 F N -0.386 119.517 119.950 -0.079 0.000 2.664 696 F HA 0.214 4.741 4.527 -0.000 0.000 0.301 696 F C 0.161 175.930 175.800 -0.052 0.000 1.126 696 F CA 0.266 58.217 58.000 -0.083 0.000 1.373 696 F CB -0.145 38.788 39.000 -0.111 0.000 1.042 696 F HN 0.215 nan 8.300 nan 0.000 0.535 697 D N -0.281 120.155 120.400 0.060 0.000 2.870 697 D HA -0.154 4.484 4.640 -0.004 0.000 0.228 697 D C -0.727 175.601 176.300 0.047 0.000 1.147 697 D CA 0.412 54.434 54.000 0.036 0.000 0.757 697 D CB -1.193 39.623 40.800 0.026 0.000 1.091 697 D HN -0.008 nan 8.370 nan 0.000 0.429 698 V N 0.876 120.825 119.914 0.059 0.000 2.370 698 V HA 0.301 4.419 4.120 -0.004 0.000 0.279 698 V C 0.636 176.737 176.094 0.011 0.000 1.029 698 V CA -0.737 61.583 62.300 0.033 0.000 0.870 698 V CB 1.753 33.593 31.823 0.028 0.000 0.984 698 V HN 0.039 nan 8.190 nan 0.000 0.451 699 D N 3.321 123.721 120.400 0.000 0.000 2.433 699 D HA 0.292 4.930 4.640 -0.004 0.000 0.255 699 D C 0.801 177.089 176.300 -0.019 0.000 1.226 699 D CA -0.179 53.817 54.000 -0.008 0.000 1.015 699 D CB 0.286 41.082 40.800 -0.007 0.000 1.091 699 D HN 0.662 nan 8.370 nan 0.000 0.527 700 N N -0.537 118.152 118.700 -0.019 0.000 1.189 700 N HA -0.206 4.532 4.740 -0.004 0.000 0.105 700 N C -0.505 174.970 175.510 -0.059 0.000 0.794 700 N CA 1.055 54.089 53.050 -0.027 0.000 0.837 700 N CB -0.267 38.209 38.487 -0.018 0.000 0.971 700 N HN 0.477 nan 8.380 nan 0.000 0.657 701 E N 0.858 121.005 120.200 -0.087 0.000 2.207 701 E HA 0.563 4.911 4.350 -0.004 0.000 0.270 701 E C -0.930 175.514 176.600 -0.259 0.000 0.927 701 E CA -0.485 55.786 56.400 -0.215 0.000 0.799 701 E CB 2.305 31.840 29.700 -0.275 0.000 1.172 701 E HN 0.287 nan 8.360 nan 0.000 0.404 702 V N 2.996 122.703 119.914 -0.346 0.000 2.577 702 V HA 0.297 4.415 4.120 -0.004 0.000 0.303 702 V C -1.288 174.621 176.094 -0.308 0.000 1.042 702 V CA -0.843 61.340 62.300 -0.195 0.000 0.872 702 V CB 0.908 32.717 31.823 -0.023 0.000 0.998 702 V HN 0.521 nan 8.190 nan 0.000 0.423 703 Y N 4.446 124.844 120.300 0.164 0.000 2.328 703 Y HA 0.633 5.181 4.550 -0.003 0.000 0.337 703 Y C -0.481 175.567 175.900 0.246 0.000 1.008 703 Y CA -0.597 57.623 58.100 0.200 0.000 1.129 703 Y CB 1.347 39.904 38.460 0.162 0.000 1.185 703 Y HN 0.659 nan 8.280 nan 0.000 0.476 704 Y N 2.427 122.857 120.300 0.217 0.000 2.425 704 Y HA 0.821 5.369 4.550 -0.003 0.000 0.344 704 Y C -1.258 174.713 175.900 0.118 0.000 0.969 704 Y CA -1.623 56.482 58.100 0.009 0.000 1.052 704 Y CB 1.440 39.834 38.460 -0.111 0.000 1.215 704 Y HN 0.691 nan 8.280 nan 0.000 0.451 705 A N 4.453 126.873 122.820 -0.667 0.000 2.371 705 A HA 0.562 4.880 4.320 -0.004 0.000 0.311 705 A C -1.836 175.171 177.584 -0.961 0.000 1.068 705 A CA -0.617 51.081 52.037 -0.564 0.000 0.744 705 A CB 1.083 19.921 19.000 -0.270 0.000 1.239 705 A HN 0.683 nan 8.150 nan 0.000 0.435 706 D N 2.179 122.220 120.400 -0.597 0.000 2.481 706 D HA 0.534 5.172 4.640 -0.004 0.000 0.246 706 D C -1.500 174.780 176.300 -0.034 0.000 1.109 706 D CA -0.170 53.632 54.000 -0.331 0.000 0.845 706 D CB 0.969 41.677 40.800 -0.152 0.000 1.160 706 D HN 0.179 nan 8.370 nan 0.000 0.534 707 L N 3.738 124.969 121.223 0.014 0.000 2.295 707 L HA 0.377 4.715 4.340 -0.004 0.000 0.285 707 L C 0.485 177.444 176.870 0.147 0.000 1.035 707 L CA -0.627 54.285 54.840 0.120 0.000 0.806 707 L CB 1.342 43.481 42.059 0.132 0.000 1.214 707 L HN 0.375 nan 8.230 nan 0.000 0.426 708 N N 2.647 121.403 118.700 0.093 0.000 2.663 708 N HA -0.077 4.660 4.740 -0.004 0.000 0.250 708 N C 0.866 176.395 175.510 0.031 0.000 1.129 708 N CA 0.045 53.039 53.050 -0.092 0.000 0.995 708 N CB 0.183 38.624 38.487 -0.077 0.000 1.324 708 N HN 0.685 nan 8.380 nan 0.000 0.512 709 W N 3.782 125.037 121.300 -0.076 0.000 2.318 709 W HA -0.347 4.311 4.660 -0.004 0.000 0.313 709 W C 1.742 178.304 176.519 0.072 0.000 1.221 709 W CA 2.564 59.960 57.345 0.084 0.000 1.266 709 W CB -0.035 29.581 29.460 0.260 0.000 1.150 709 W HN 0.546 nan 8.180 nan 0.000 0.496 710 K N 0.673 121.195 120.400 0.202 0.000 2.044 710 K HA -0.244 4.074 4.320 -0.004 0.000 0.210 710 K C 1.523 178.097 176.600 -0.044 0.000 1.049 710 K CA 1.985 58.322 56.287 0.084 0.000 0.927 710 K CB -1.203 31.355 32.500 0.096 0.000 0.713 710 K HN 0.228 nan 8.250 nan 0.000 0.443 711 E N -0.081 120.088 120.200 -0.052 0.000 2.338 711 E HA 0.065 4.413 4.350 -0.004 0.000 0.197 711 E C 0.865 177.387 176.600 -0.131 0.000 1.007 711 E CA 0.234 56.590 56.400 -0.074 0.000 0.849 711 E CB -0.373 29.297 29.700 -0.051 0.000 0.774 711 E HN 0.636 nan 8.360 nan 0.000 0.506 712 L N 0.000 121.103 121.223 -0.199 0.000 2.949 712 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 712 L CA 0.000 54.674 54.840 -0.277 0.000 0.813 712 L CB 0.000 41.868 42.059 -0.318 0.000 0.961 712 L HN 0.000 nan 8.230 nan 0.000 0.502