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 1q6s_1_A DATA FIRST_RESID 497 DATA SEQUENCE KLEFMEMEKE FEQIDKSGSW AAIYQDIRHE ASDFPCRVAK LPKNKNRNRY DATA SEQUENCE RDVSPFDHSR IKLHQEDNDY INASLIKMEE AQRSYILTQG PLPNTCGHFW DATA SEQUENCE EMVWEQKSRG VVMLNRVMEK GSLKCAQYWP QKEEKEMIFE DTNLKLTLIS DATA SEQUENCE EDIKSYYTVR QLELENLTTQ ETREILHFHY TTWPDFGVPE SPASFLNFLF DATA SEQUENCE KVRESGSLSP EHGPVVVHCS AGIGRSGTFC LADTCLLLMD KRKDPSSVDI DATA SEQUENCE KKVLLEMRKF RMGLIQTADQ LRFSYLAVIE GAKFIMGDS 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 497 K HA 0.000 nan 4.320 nan 0.000 0.191 497 K C 0.000 176.684 176.600 0.140 0.000 0.988 497 K CA 0.000 56.343 56.287 0.094 0.000 0.838 497 K CB 0.000 32.572 32.500 0.121 0.000 1.064 498 L N 1.080 122.365 121.223 0.102 0.000 2.762 498 L HA 0.215 4.555 4.340 -0.000 0.000 0.250 498 L C 1.680 178.639 176.870 0.149 0.000 1.160 498 L CA 1.926 56.835 54.840 0.114 0.000 0.951 498 L CB -1.476 40.624 42.059 0.070 0.000 1.148 498 L HN 1.008 nan 8.230 nan 0.000 0.424 499 E N -0.752 119.559 120.200 0.185 0.000 2.204 499 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 499 E C 1.555 178.205 176.600 0.084 0.000 0.990 499 E CA 1.119 57.581 56.400 0.104 0.000 0.821 499 E CB -0.135 29.591 29.700 0.045 0.000 0.750 499 E HN 0.798 nan 8.360 nan 0.000 0.477 500 F N -0.312 119.649 119.950 0.018 0.000 2.771 500 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 500 F C 2.334 178.151 175.800 0.028 0.000 1.177 500 F CA 1.263 59.276 58.000 0.021 0.000 1.450 500 F CB -0.432 38.576 39.000 0.013 0.000 1.114 500 F HN 0.163 nan 8.300 nan 0.000 0.587 501 M N -1.265 118.445 119.600 0.184 0.000 2.447 501 M HA 0.036 4.516 4.480 -0.000 0.000 0.264 501 M C 1.959 178.315 176.300 0.092 0.000 1.095 501 M CA 1.503 56.877 55.300 0.123 0.000 1.125 501 M CB -0.855 31.802 32.600 0.095 0.000 1.389 501 M HN 0.023 nan 8.290 nan 0.000 0.459 502 E N 0.395 120.637 120.200 0.070 0.000 2.021 502 E HA 0.007 4.357 4.350 -0.000 0.000 0.189 502 E C 1.928 178.570 176.600 0.070 0.000 0.980 502 E CA 1.764 58.195 56.400 0.052 0.000 0.803 502 E CB -0.358 29.354 29.700 0.021 0.000 0.766 502 E HN 0.762 nan 8.360 nan 0.000 0.449 503 M N 0.449 120.079 119.600 0.050 0.000 2.108 503 M HA -0.260 4.219 4.480 -0.000 0.000 0.257 503 M C 1.929 178.336 176.300 0.179 0.000 1.071 503 M CA 1.784 57.137 55.300 0.089 0.000 1.093 503 M CB -0.367 32.237 32.600 0.007 0.000 1.345 503 M HN 0.106 nan 8.290 nan 0.000 0.403 504 E N -0.130 120.162 120.200 0.153 0.000 2.208 504 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 504 E C 1.977 178.701 176.600 0.207 0.000 0.988 504 E CA 0.932 57.440 56.400 0.180 0.000 0.828 504 E CB -0.178 29.596 29.700 0.123 0.000 0.763 504 E HN 0.512 nan 8.360 nan 0.000 0.478 505 K N 1.527 122.015 120.400 0.146 0.000 2.062 505 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 505 K C 2.039 178.702 176.600 0.105 0.000 1.051 505 K CA 1.366 57.719 56.287 0.110 0.000 0.941 505 K CB 0.129 32.673 32.500 0.074 0.000 0.719 505 K HN -0.103 nan 8.250 nan 0.000 0.440 506 E N 0.306 120.577 120.200 0.118 0.000 2.047 506 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 506 E C 1.725 178.381 176.600 0.093 0.000 0.987 506 E CA 1.382 57.833 56.400 0.085 0.000 0.799 506 E CB -0.375 29.390 29.700 0.110 0.000 0.752 506 E HN 0.386 nan 8.360 nan 0.000 0.449 507 F N 1.505 121.509 119.950 0.089 0.000 2.126 507 F HA -0.163 4.363 4.527 -0.000 0.000 0.299 507 F C 1.885 177.753 175.800 0.112 0.000 1.096 507 F CA 1.943 60.036 58.000 0.155 0.000 1.255 507 F CB -0.008 39.131 39.000 0.233 0.000 0.997 507 F HN 0.077 nan 8.300 nan 0.000 0.479 508 E N -0.487 119.869 120.200 0.260 0.000 2.208 508 E HA -0.224 4.125 4.350 -0.000 0.000 0.193 508 E C 2.148 178.740 176.600 -0.013 0.000 0.988 508 E CA 0.725 57.211 56.400 0.144 0.000 0.828 508 E CB -0.300 29.503 29.700 0.173 0.000 0.763 508 E HN 0.490 nan 8.360 nan 0.000 0.478 509 Q N 1.385 121.158 119.800 -0.045 0.000 1.965 509 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 509 Q C 2.219 178.087 176.000 -0.219 0.000 0.981 509 Q CA 1.354 57.096 55.803 -0.101 0.000 0.834 509 Q CB -0.260 28.428 28.738 -0.084 0.000 0.900 509 Q HN 0.325 nan 8.270 nan 0.000 0.426 510 I N 1.440 121.786 120.570 -0.373 0.000 2.194 510 I HA -0.298 3.872 4.170 -0.000 0.000 0.246 510 I C 2.084 177.822 176.117 -0.632 0.000 1.093 510 I CA 1.694 62.583 61.300 -0.685 0.000 1.355 510 I CB -0.422 36.821 38.000 -1.262 0.000 1.046 510 I HN 0.217 nan 8.210 nan 0.000 0.413 511 D N 0.644 120.792 120.400 -0.420 0.000 2.144 511 D HA -0.193 4.446 4.640 -0.000 0.000 0.199 511 D C 2.155 178.403 176.300 -0.087 0.000 0.984 511 D CA 1.128 55.051 54.000 -0.129 0.000 0.834 511 D CB -0.025 40.737 40.800 -0.064 0.000 0.955 511 D HN 0.195 nan 8.370 nan 0.000 0.465 512 K N 0.048 120.387 120.400 -0.101 0.000 2.001 512 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 512 K C 1.883 178.435 176.600 -0.079 0.000 1.048 512 K CA 1.575 57.825 56.287 -0.061 0.000 0.932 512 K CB -0.105 32.366 32.500 -0.049 0.000 0.715 512 K HN 0.145 nan 8.250 nan 0.000 0.437 513 S N -0.455 115.168 115.700 -0.128 0.000 2.607 513 S HA 0.059 4.529 4.470 -0.000 0.000 0.224 513 S C 1.087 175.610 174.600 -0.128 0.000 0.969 513 S CA 0.491 58.618 58.200 -0.122 0.000 0.927 513 S CB -0.202 62.910 63.200 -0.147 0.000 0.772 513 S HN 0.528 nan 8.310 nan 0.000 0.533 514 G N 1.785 110.500 108.800 -0.142 0.000 2.366 514 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.299 514 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.299 514 G C 0.388 175.209 174.900 -0.131 0.000 1.020 514 G CA 0.466 45.512 45.100 -0.091 0.000 1.026 514 G HN 1.260 nan 8.290 nan 0.000 0.512 515 S N -2.292 113.231 115.700 -0.294 0.000 2.583 515 S HA 0.209 4.679 4.470 -0.000 0.000 0.239 515 S C 1.405 175.837 174.600 -0.279 0.000 0.966 515 S CA 0.252 58.301 58.200 -0.251 0.000 0.973 515 S CB -0.190 62.856 63.200 -0.257 0.000 0.794 515 S HN 0.558 nan 8.310 nan 0.000 0.463 516 W N 2.068 123.303 121.300 -0.107 0.000 2.338 516 W HA -0.099 4.561 4.660 -0.000 0.000 0.304 516 W C 2.723 179.244 176.519 0.004 0.000 1.212 516 W CA 1.104 58.386 57.345 -0.105 0.000 1.264 516 W CB -0.377 29.001 29.460 -0.137 0.000 1.142 516 W HN 0.490 nan 8.180 nan 0.000 0.512 517 A N 0.319 123.279 122.820 0.234 0.000 1.902 517 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 517 A C 2.030 179.726 177.584 0.187 0.000 1.181 517 A CA 2.376 54.548 52.037 0.226 0.000 0.623 517 A CB -1.352 17.742 19.000 0.156 0.000 0.818 517 A HN 0.215 nan 8.150 nan 0.000 0.443 518 A N 0.003 122.876 122.820 0.088 0.000 1.883 518 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 518 A C 2.131 179.751 177.584 0.060 0.000 1.186 518 A CA 1.609 53.675 52.037 0.048 0.000 0.624 518 A CB -0.653 18.341 19.000 -0.010 0.000 0.822 518 A HN 0.507 nan 8.150 nan 0.000 0.444 519 I N -2.102 118.500 120.570 0.054 0.000 2.179 519 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 519 I C 2.493 178.712 176.117 0.170 0.000 1.088 519 I CA 1.848 63.192 61.300 0.074 0.000 1.357 519 I CB -0.463 37.552 38.000 0.024 0.000 1.051 519 I HN 0.523 nan 8.210 nan 0.000 0.409 520 Y N 1.811 122.182 120.300 0.119 0.000 2.145 520 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 520 Y C 2.663 178.626 175.900 0.106 0.000 1.145 520 Y CA 1.590 59.769 58.100 0.132 0.000 1.148 520 Y CB -0.323 38.223 38.460 0.144 0.000 0.981 520 Y HN 0.161 nan 8.280 nan 0.000 0.507 521 Q N -0.084 119.709 119.800 -0.012 0.000 2.167 521 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 521 Q C 1.872 177.884 176.000 0.019 0.000 0.970 521 Q CA 1.692 57.464 55.803 -0.051 0.000 0.855 521 Q CB -0.581 28.219 28.738 0.104 0.000 0.911 521 Q HN 0.626 nan 8.270 nan 0.000 0.438 522 D N 0.581 120.999 120.400 0.030 0.000 2.117 522 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 522 D C 1.858 178.165 176.300 0.012 0.000 0.987 522 D CA 0.900 54.925 54.000 0.040 0.000 0.829 522 D CB -0.100 40.719 40.800 0.032 0.000 0.961 522 D HN 0.196 nan 8.370 nan 0.000 0.460 523 I N -0.071 120.484 120.570 -0.026 0.000 2.179 523 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 523 I C 2.703 178.748 176.117 -0.119 0.000 1.088 523 I CA 0.839 62.117 61.300 -0.037 0.000 1.357 523 I CB -0.284 37.721 38.000 0.008 0.000 1.051 523 I HN 0.024 nan 8.210 nan 0.000 0.409 524 R N 0.070 120.401 120.500 -0.281 0.000 2.096 524 R HA -0.178 4.162 4.340 -0.000 0.000 0.240 524 R C 1.999 178.098 176.300 -0.335 0.000 1.139 524 R CA 1.321 57.203 56.100 -0.365 0.000 0.952 524 R CB -0.632 29.336 30.300 -0.553 0.000 0.854 524 R HN 0.515 nan 8.270 nan 0.000 0.436 525 H N -0.080 118.935 119.070 -0.093 0.000 2.556 525 H HA 0.058 4.614 4.556 -0.000 0.000 0.268 525 H C 0.980 176.278 175.328 -0.050 0.000 0.996 525 H CA 0.524 56.536 56.048 -0.060 0.000 1.157 525 H CB 0.539 30.270 29.762 -0.052 0.000 1.355 525 H HN 0.223 nan 8.280 nan 0.000 0.597 526 E N 0.095 120.302 120.200 0.011 0.000 2.490 526 E HA 0.182 4.532 4.350 -0.000 0.000 0.209 526 E C 0.903 177.486 176.600 -0.028 0.000 0.971 526 E CA -0.167 56.232 56.400 -0.001 0.000 0.988 526 E CB 0.635 30.340 29.700 0.008 0.000 1.029 526 E HN 0.222 nan 8.360 nan 0.000 0.496 527 A N 1.687 124.484 122.820 -0.039 0.000 2.555 527 A HA 0.126 4.446 4.320 -0.000 0.000 0.233 527 A C 0.642 178.188 177.584 -0.064 0.000 1.060 527 A CA 0.041 52.065 52.037 -0.022 0.000 0.759 527 A CB 0.182 19.176 19.000 -0.010 0.000 0.995 527 A HN 0.043 nan 8.150 nan 0.000 0.506 528 S N 0.881 116.534 115.700 -0.077 0.000 2.573 528 S HA 0.188 4.657 4.470 -0.000 0.000 0.277 528 S C -0.087 174.298 174.600 -0.357 0.000 1.346 528 S CA -0.057 57.955 58.200 -0.314 0.000 1.034 528 S CB 0.410 63.393 63.200 -0.362 0.000 0.879 528 S HN 0.707 nan 8.310 nan 0.000 0.528 529 D N 0.850 120.857 120.400 -0.654 0.000 2.469 529 D HA 0.484 5.124 4.640 -0.000 0.000 0.251 529 D C -1.490 174.356 176.300 -0.755 0.000 1.173 529 D CA -0.261 53.471 54.000 -0.447 0.000 0.882 529 D CB 0.532 41.182 40.800 -0.251 0.000 1.129 529 D HN 0.198 nan 8.370 nan 0.000 0.549 530 F N 2.837 122.496 119.950 -0.485 0.000 2.579 530 F HA 0.490 5.017 4.527 -0.000 0.000 0.324 530 F C -1.638 174.124 175.800 -0.064 0.000 1.058 530 F CA -1.848 55.886 58.000 -0.444 0.000 0.944 530 F CB 1.500 39.975 39.000 -0.876 0.000 1.245 530 F HN 0.096 nan 8.300 nan 0.000 0.477 531 P HA 0.150 nan 4.420 nan 0.000 0.272 531 P C -0.775 176.698 177.300 0.290 0.000 1.223 531 P CA -0.190 63.038 63.100 0.214 0.000 0.784 531 P CB 0.934 32.721 31.700 0.145 0.000 0.923 532 C N 2.458 121.892 119.300 0.225 0.000 3.206 532 C HA 0.290 4.750 4.460 -0.000 0.000 0.206 532 C C 1.956 177.005 174.990 0.098 0.000 1.836 532 C CA -0.347 58.788 59.018 0.194 0.000 1.382 532 C CB -1.122 26.730 27.740 0.187 0.000 2.405 532 C HN 0.669 nan 8.230 nan 0.000 0.516 533 R N 0.482 121.031 120.500 0.082 0.000 2.081 533 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 533 R C 2.007 178.298 176.300 -0.015 0.000 1.131 533 R CA 1.446 57.566 56.100 0.033 0.000 0.960 533 R CB -0.159 30.164 30.300 0.038 0.000 0.856 533 R HN 0.479 nan 8.270 nan 0.000 0.436 534 V N 1.027 120.936 119.914 -0.009 0.000 2.295 534 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 534 V C 2.410 178.321 176.094 -0.304 0.000 1.049 534 V CA 1.980 64.230 62.300 -0.083 0.000 1.024 534 V CB -0.821 31.016 31.823 0.023 0.000 0.648 534 V HN 0.428 nan 8.190 nan 0.000 0.447 535 A N -0.330 122.325 122.820 -0.275 0.000 1.978 535 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 535 A C 2.077 179.471 177.584 -0.317 0.000 1.170 535 A CA 1.554 53.307 52.037 -0.474 0.000 0.636 535 A CB -0.302 18.685 19.000 -0.023 0.000 0.810 535 A HN 0.446 nan 8.150 nan 0.000 0.448 536 K N -0.346 119.958 120.400 -0.159 0.000 2.404 536 K HA 0.278 4.598 4.320 -0.000 0.000 0.194 536 K C 0.213 176.752 176.600 -0.102 0.000 1.023 536 K CA -0.116 56.115 56.287 -0.095 0.000 1.094 536 K CB -0.426 32.055 32.500 -0.031 0.000 0.841 536 K HN 0.473 nan 8.250 nan 0.000 0.523 537 L N 2.216 123.352 121.223 -0.145 0.000 2.514 537 L HA -0.017 4.322 4.340 -0.000 0.000 0.280 537 L C -1.134 175.678 176.870 -0.097 0.000 1.223 537 L CA -1.082 53.694 54.840 -0.106 0.000 0.864 537 L CB 0.126 42.115 42.059 -0.116 0.000 1.118 537 L HN -0.098 nan 8.230 nan 0.000 0.494 538 P HA -0.230 nan 4.420 nan 0.000 0.216 538 P C 1.092 178.368 177.300 -0.040 0.000 1.157 538 P CA 1.502 64.579 63.100 -0.039 0.000 0.880 538 P CB 0.068 31.754 31.700 -0.022 0.000 0.791 539 K N -1.589 118.787 120.400 -0.041 0.000 2.442 539 K HA -0.034 4.286 4.320 -0.000 0.000 0.198 539 K C 1.020 177.600 176.600 -0.034 0.000 1.042 539 K CA 1.222 57.494 56.287 -0.026 0.000 0.958 539 K CB -0.538 31.953 32.500 -0.015 0.000 0.766 539 K HN 0.063 nan 8.250 nan 0.000 0.474 540 N N 1.231 119.875 118.700 -0.094 0.000 2.230 540 N HA 0.008 4.748 4.740 -0.000 0.000 0.202 540 N C 0.860 176.321 175.510 -0.082 0.000 1.119 540 N CA 0.209 53.180 53.050 -0.133 0.000 0.851 540 N CB 0.570 38.774 38.487 -0.471 0.000 0.990 540 N HN 0.332 nan 8.380 nan 0.000 0.497 541 K N 1.789 122.158 120.400 -0.051 0.000 2.032 541 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 541 K C 1.060 177.666 176.600 0.011 0.000 1.048 541 K CA 1.539 57.813 56.287 -0.022 0.000 0.927 541 K CB 0.078 32.570 32.500 -0.014 0.000 0.712 541 K HN 0.168 nan 8.250 nan 0.000 0.441 542 N N 0.418 119.133 118.700 0.024 0.000 2.521 542 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 542 N C 0.682 176.230 175.510 0.063 0.000 1.146 542 N CA 0.619 53.690 53.050 0.036 0.000 0.893 542 N CB -0.037 38.473 38.487 0.038 0.000 0.975 542 N HN 0.218 nan 8.380 nan 0.000 0.451 543 R N -0.790 119.771 120.500 0.100 0.000 2.362 543 R HA 0.223 4.562 4.340 -0.000 0.000 0.227 543 R C -0.465 175.928 176.300 0.155 0.000 0.905 543 R CA -0.178 56.018 56.100 0.160 0.000 1.067 543 R CB 0.141 30.611 30.300 0.283 0.000 1.078 543 R HN 0.171 nan 8.270 nan 0.000 0.516 544 N N 1.012 119.775 118.700 0.105 0.000 2.408 544 N HA 0.105 4.844 4.740 -0.000 0.000 0.280 544 N C 0.229 175.716 175.510 -0.037 0.000 1.002 544 N CA -0.160 52.933 53.050 0.071 0.000 0.907 544 N CB 2.063 40.604 38.487 0.091 0.000 1.161 544 N HN 0.035 nan 8.380 nan 0.000 0.488 545 R N 1.949 122.366 120.500 -0.139 0.000 2.115 545 R HA 0.005 4.345 4.340 -0.000 0.000 0.226 545 R C -0.414 175.563 176.300 -0.539 0.000 1.100 545 R CA 1.297 57.154 56.100 -0.405 0.000 0.980 545 R CB 0.224 30.157 30.300 -0.610 0.000 0.875 545 R HN 0.479 nan 8.270 nan 0.000 0.445 546 Y N -0.775 119.545 120.300 0.033 0.000 2.425 546 Y HA 0.327 4.877 4.550 -0.000 0.000 0.344 546 Y C 0.752 176.672 175.900 0.034 0.000 0.969 546 Y CA -1.265 56.856 58.100 0.035 0.000 1.052 546 Y CB 1.458 39.940 38.460 0.037 0.000 1.215 546 Y HN -0.211 nan 8.280 nan 0.000 0.451 547 R N 0.657 121.276 120.500 0.199 0.000 2.096 547 R HA -0.164 4.176 4.340 -0.000 0.000 0.240 547 R C -0.052 176.311 176.300 0.105 0.000 1.139 547 R CA 2.297 58.467 56.100 0.117 0.000 0.952 547 R CB 0.070 30.425 30.300 0.092 0.000 0.854 547 R HN 0.771 nan 8.270 nan 0.000 0.436 548 D N -0.333 120.134 120.400 0.113 0.000 2.340 548 D HA 0.083 4.723 4.640 -0.000 0.000 0.217 548 D C -0.507 175.837 176.300 0.074 0.000 1.081 548 D CA 0.194 54.241 54.000 0.079 0.000 0.842 548 D CB 0.846 41.680 40.800 0.057 0.000 0.934 548 D HN -0.026 nan 8.370 nan 0.000 0.511 549 V N 1.067 121.046 119.914 0.107 0.000 2.334 549 V HA 0.374 4.494 4.120 -0.000 0.000 0.281 549 V C -0.037 176.102 176.094 0.075 0.000 1.016 549 V CA -0.297 62.050 62.300 0.079 0.000 0.832 549 V CB 1.482 33.375 31.823 0.118 0.000 0.999 549 V HN -0.090 nan 8.190 nan 0.000 0.439 550 S N 6.479 122.192 115.700 0.021 0.000 2.595 550 S HA 0.687 5.157 4.470 -0.000 0.000 0.281 550 S C -2.923 171.634 174.600 -0.071 0.000 1.117 550 S CA -1.127 57.095 58.200 0.036 0.000 0.873 550 S CB 2.860 66.101 63.200 0.067 0.000 1.108 550 S HN 0.575 nan 8.310 nan 0.000 0.477 551 P HA 0.425 nan 4.420 nan 0.000 0.288 551 P C -1.021 176.256 177.300 -0.037 0.000 1.267 551 P CA -0.503 62.529 63.100 -0.113 0.000 0.815 551 P CB 0.315 32.005 31.700 -0.016 0.000 0.989 552 F N 1.298 121.259 119.950 0.018 0.000 2.496 552 F HA 0.023 4.550 4.527 -0.000 0.000 0.344 552 F C 1.927 177.705 175.800 -0.038 0.000 1.155 552 F CA 0.263 58.269 58.000 0.010 0.000 1.302 552 F CB -0.407 38.549 39.000 -0.073 0.000 1.159 552 F HN 0.304 nan 8.300 nan 0.000 0.595 553 D N 0.157 120.704 120.400 0.245 0.000 2.144 553 D HA -0.196 4.443 4.640 -0.000 0.000 0.199 553 D C 2.229 178.589 176.300 0.100 0.000 0.984 553 D CA 1.633 55.723 54.000 0.150 0.000 0.834 553 D CB -0.452 40.432 40.800 0.140 0.000 0.955 553 D HN 0.714 nan 8.370 nan 0.000 0.465 554 H N 0.320 119.424 119.070 0.056 0.000 2.421 554 H HA 0.003 4.558 4.556 -0.000 0.000 0.298 554 H C 1.226 176.577 175.328 0.038 0.000 1.087 554 H CA 1.652 57.684 56.048 -0.025 0.000 1.330 554 H CB 0.071 29.700 29.762 -0.223 0.000 1.388 554 H HN 0.117 nan 8.280 nan 0.000 0.526 555 S N 0.629 116.080 115.700 -0.415 0.000 2.578 555 S HA 0.128 4.598 4.470 -0.000 0.000 0.231 555 S C 0.867 175.447 174.600 -0.032 0.000 0.994 555 S CA -0.856 57.257 58.200 -0.146 0.000 0.956 555 S CB 0.087 63.203 63.200 -0.141 0.000 0.870 555 S HN 0.540 nan 8.310 nan 0.000 0.494 556 R N 1.202 121.688 120.500 -0.023 0.000 2.643 556 R HA 0.315 4.655 4.340 -0.000 0.000 0.270 556 R C -0.374 175.918 176.300 -0.012 0.000 1.061 556 R CA -0.518 55.576 56.100 -0.010 0.000 1.107 556 R CB 0.163 30.487 30.300 0.041 0.000 0.999 556 R HN 0.108 nan 8.270 nan 0.000 0.460 557 I N 2.574 123.110 120.570 -0.057 0.000 2.441 557 I HA 0.153 4.322 4.170 -0.000 0.000 0.287 557 I C 0.390 176.470 176.117 -0.060 0.000 1.049 557 I CA -0.320 60.944 61.300 -0.060 0.000 1.381 557 I CB 1.058 38.992 38.000 -0.110 0.000 1.409 557 I HN 0.647 nan 8.210 nan 0.000 0.523 558 K N 6.660 127.061 120.400 0.003 0.000 2.185 558 K HA 0.547 4.866 4.320 -0.000 0.000 0.269 558 K C -0.666 175.969 176.600 0.059 0.000 0.987 558 K CA -0.759 55.549 56.287 0.036 0.000 0.865 558 K CB 1.914 34.465 32.500 0.085 0.000 1.090 558 K HN 0.406 nan 8.250 nan 0.000 0.450 559 L N 3.349 124.580 121.223 0.013 0.000 2.380 559 L HA 0.152 4.492 4.340 -0.000 0.000 0.273 559 L C 0.987 177.953 176.870 0.160 0.000 1.138 559 L CA -0.257 54.586 54.840 0.006 0.000 0.832 559 L CB 0.315 42.350 42.059 -0.041 0.000 1.124 559 L HN 0.685 nan 8.230 nan 0.000 0.454 560 H N 1.485 120.570 119.070 0.026 0.000 2.682 560 H HA 0.001 4.557 4.556 -0.000 0.000 0.293 560 H C -0.021 175.329 175.328 0.037 0.000 1.080 560 H CA -0.459 55.611 56.048 0.035 0.000 1.189 560 H CB 0.004 29.797 29.762 0.053 0.000 1.311 560 H HN 0.565 nan 8.280 nan 0.000 0.599 561 Q N 0.215 120.100 119.800 0.140 0.000 2.214 561 Q HA 0.169 4.509 4.340 -0.000 0.000 0.251 561 Q C -0.055 175.988 176.000 0.071 0.000 0.936 561 Q CA -0.704 55.156 55.803 0.094 0.000 0.894 561 Q CB 1.382 30.169 28.738 0.081 0.000 1.252 561 Q HN 0.206 nan 8.270 nan 0.000 0.448 562 E N 1.326 121.560 120.200 0.057 0.000 2.170 562 E HA -0.134 4.215 4.350 -0.000 0.000 0.191 562 E C 0.805 177.429 176.600 0.039 0.000 0.981 562 E CA 1.159 57.586 56.400 0.044 0.000 0.830 562 E CB -0.058 29.664 29.700 0.037 0.000 0.775 562 E HN 0.841 nan 8.360 nan 0.000 0.470 563 D N 0.539 120.965 120.400 0.043 0.000 2.087 563 D HA -0.139 4.501 4.640 -0.000 0.000 0.192 563 D C 0.003 176.324 176.300 0.035 0.000 0.993 563 D CA 1.196 55.219 54.000 0.040 0.000 0.828 563 D CB 0.185 41.015 40.800 0.050 0.000 0.968 563 D HN 0.027 nan 8.370 nan 0.000 0.448 564 N N -0.794 117.925 118.700 0.032 0.000 2.542 564 N HA 0.076 4.815 4.740 -0.000 0.000 0.288 564 N C -1.475 174.039 175.510 0.007 0.000 1.115 564 N CA -0.413 52.651 53.050 0.023 0.000 0.924 564 N CB 1.528 40.023 38.487 0.013 0.000 1.526 564 N HN 0.031 nan 8.380 nan 0.000 0.515 565 D N 1.759 122.181 120.400 0.037 0.000 2.325 565 D HA -0.017 4.623 4.640 -0.000 0.000 0.225 565 D C -0.072 176.239 176.300 0.020 0.000 1.096 565 D CA 0.015 54.034 54.000 0.032 0.000 0.844 565 D CB -0.477 40.360 40.800 0.062 0.000 0.925 565 D HN 0.405 nan 8.370 nan 0.000 0.513 566 Y N 0.903 121.141 120.300 -0.103 0.000 2.313 566 Y HA 0.490 5.040 4.550 -0.000 0.000 0.332 566 Y C -0.630 175.175 175.900 -0.158 0.000 1.071 566 Y CA -0.989 57.048 58.100 -0.105 0.000 1.169 566 Y CB 0.655 39.069 38.460 -0.078 0.000 1.192 566 Y HN 0.004 nan 8.280 nan 0.000 0.487 567 I N 6.149 126.017 120.570 -1.170 0.000 2.752 567 I HA 0.254 4.424 4.170 -0.000 0.000 0.295 567 I C -1.378 174.068 176.117 -1.118 0.000 1.219 567 I CA -0.873 59.868 61.300 -0.932 0.000 1.030 567 I CB 1.619 39.364 38.000 -0.425 0.000 1.259 567 I HN 0.654 nan 8.210 nan 0.000 0.423 568 N N 6.376 124.662 118.700 -0.690 0.000 2.549 568 N HA 0.476 5.216 4.740 -0.000 0.000 0.267 568 N C -1.170 174.213 175.510 -0.213 0.000 1.182 568 N CA 0.314 53.180 53.050 -0.307 0.000 1.019 568 N CB 0.298 38.758 38.487 -0.045 0.000 1.380 568 N HN 0.681 nan 8.380 nan 0.000 0.505 569 A N 1.728 124.419 122.820 -0.215 0.000 2.589 569 A HA 0.655 4.975 4.320 -0.000 0.000 0.296 569 A C -1.037 176.483 177.584 -0.108 0.000 1.062 569 A CA -0.649 51.300 52.037 -0.146 0.000 0.686 569 A CB 1.188 20.081 19.000 -0.178 0.000 1.282 569 A HN 0.371 nan 8.150 nan 0.000 0.404 570 S N 0.253 115.914 115.700 -0.066 0.000 2.548 570 S HA 0.660 5.129 4.470 -0.000 0.000 0.286 570 S C -1.069 173.533 174.600 0.003 0.000 1.098 570 S CA -0.519 57.662 58.200 -0.031 0.000 0.930 570 S CB 1.620 64.804 63.200 -0.027 0.000 1.070 570 S HN 1.180 nan 8.310 nan 0.000 0.480 571 L N 2.953 124.192 121.223 0.028 0.000 2.264 571 L HA 0.631 4.970 4.340 -0.000 0.000 0.289 571 L C -1.504 175.368 176.870 0.003 0.000 1.044 571 L CA -0.214 54.636 54.840 0.017 0.000 0.807 571 L CB 0.252 42.319 42.059 0.014 0.000 1.192 571 L HN 0.501 nan 8.230 nan 0.000 0.425 572 I N 5.500 126.027 120.570 -0.071 0.000 2.330 572 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 572 I C -0.181 175.672 176.117 -0.439 0.000 1.001 572 I CA -0.190 60.928 61.300 -0.305 0.000 1.193 572 I CB 1.263 39.261 38.000 -0.004 0.000 1.345 572 I HN 0.545 nan 8.210 nan 0.000 0.461 573 K N 7.143 126.968 120.400 -0.958 0.000 2.425 573 K HA 0.525 4.845 4.320 -0.000 0.000 0.259 573 K C -1.177 175.172 176.600 -0.419 0.000 0.978 573 K CA -0.629 55.352 56.287 -0.511 0.000 0.883 573 K CB 0.768 33.085 32.500 -0.305 0.000 1.110 573 K HN 0.366 nan 8.250 nan 0.000 0.436 574 M N 4.277 123.762 119.600 -0.191 0.000 2.069 574 M HA 0.150 4.630 4.480 -0.000 0.000 0.349 574 M C 0.694 176.976 176.300 -0.029 0.000 1.194 574 M CA -0.274 54.994 55.300 -0.053 0.000 1.081 574 M CB 0.971 33.588 32.600 0.029 0.000 1.500 574 M HN 0.628 nan 8.290 nan 0.000 0.438 575 E N 1.932 122.139 120.200 0.013 0.000 2.012 575 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 575 E C 1.435 178.041 176.600 0.010 0.000 1.007 575 E CA 1.486 57.896 56.400 0.017 0.000 0.816 575 E CB 0.013 29.742 29.700 0.047 0.000 0.762 575 E HN 0.697 nan 8.360 nan 0.000 0.451 576 E N 0.275 120.489 120.200 0.024 0.000 2.085 576 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 576 E C 1.869 178.472 176.600 0.006 0.000 0.994 576 E CA 1.065 57.475 56.400 0.016 0.000 0.801 576 E CB -0.030 29.685 29.700 0.025 0.000 0.743 576 E HN 0.185 nan 8.360 nan 0.000 0.453 577 A N 0.240 123.065 122.820 0.008 0.000 2.066 577 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 577 A C 0.773 178.341 177.584 -0.028 0.000 1.157 577 A CA 0.913 52.951 52.037 0.001 0.000 0.670 577 A CB -0.144 18.869 19.000 0.022 0.000 0.804 577 A HN 0.427 nan 8.150 nan 0.000 0.453 578 Q N -2.036 117.741 119.800 -0.040 0.000 2.470 578 Q HA -0.208 4.132 4.340 -0.000 0.000 0.294 578 Q C -0.151 175.783 176.000 -0.109 0.000 1.356 578 Q CA 1.020 56.785 55.803 -0.063 0.000 0.805 578 Q CB -1.343 27.366 28.738 -0.047 0.000 1.157 578 Q HN 0.718 nan 8.270 nan 0.000 0.431 579 R N -0.383 120.019 120.500 -0.162 0.000 2.626 579 R HA 0.619 4.958 4.340 -0.000 0.000 0.274 579 R C -1.443 174.597 176.300 -0.433 0.000 1.031 579 R CA -0.280 55.633 56.100 -0.311 0.000 0.898 579 R CB 2.054 32.129 30.300 -0.375 0.000 1.222 579 R HN 0.061 nan 8.270 nan 0.000 0.455 580 S N 1.956 117.355 115.700 -0.501 0.000 2.568 580 S HA 0.718 5.188 4.470 -0.000 0.000 0.302 580 S C -1.678 172.589 174.600 -0.556 0.000 1.082 580 S CA -0.486 57.465 58.200 -0.415 0.000 1.009 580 S CB 0.976 64.045 63.200 -0.217 0.000 1.069 580 S HN 0.438 nan 8.310 nan 0.000 0.500 581 Y N 0.050 120.308 120.300 -0.071 0.000 2.571 581 Y HA 0.564 5.114 4.550 -0.000 0.000 0.341 581 Y C -0.526 175.347 175.900 -0.045 0.000 1.076 581 Y CA -0.903 57.179 58.100 -0.029 0.000 1.029 581 Y CB 1.009 39.476 38.460 0.013 0.000 1.308 581 Y HN 0.422 nan 8.280 nan 0.000 0.461 582 I N 3.638 124.285 120.570 0.129 0.000 2.362 582 I HA 0.326 4.495 4.170 -0.000 0.000 0.289 582 I C -1.276 174.868 176.117 0.045 0.000 0.994 582 I CA -0.696 60.627 61.300 0.037 0.000 1.158 582 I CB 1.203 39.181 38.000 -0.037 0.000 1.315 582 I HN 0.325 nan 8.210 nan 0.000 0.451 583 L N 6.166 127.404 121.223 0.025 0.000 2.296 583 L HA 0.604 4.944 4.340 -0.000 0.000 0.286 583 L C 0.099 176.962 176.870 -0.012 0.000 1.023 583 L CA 0.121 54.969 54.840 0.014 0.000 0.812 583 L CB 1.762 43.823 42.059 0.004 0.000 1.223 583 L HN 0.522 nan 8.230 nan 0.000 0.421 584 T N 1.497 116.056 114.554 0.009 0.000 2.841 584 T HA 0.493 4.843 4.350 -0.000 0.000 0.296 584 T C -1.052 173.654 174.700 0.011 0.000 1.166 584 T CA -0.653 61.438 62.100 -0.015 0.000 1.007 584 T CB 1.395 70.240 68.868 -0.038 0.000 1.253 584 T HN 0.652 nan 8.240 nan 0.000 0.511 585 Q N 0.951 120.730 119.800 -0.035 0.000 2.318 585 Q HA 0.601 4.941 4.340 -0.000 0.000 0.222 585 Q C 0.544 176.448 176.000 -0.161 0.000 1.003 585 Q CA -0.903 54.879 55.803 -0.035 0.000 0.936 585 Q CB 0.252 28.966 28.738 -0.039 0.000 1.204 585 Q HN 0.762 nan 8.270 nan 0.000 0.524 586 G N 1.828 110.554 108.800 -0.122 0.000 2.313 586 G HA2 0.268 4.228 3.960 -0.000 0.000 0.250 586 G HA3 0.268 4.228 3.960 -0.000 0.000 0.250 586 G C -2.356 172.327 174.900 -0.361 0.000 1.281 586 G CA -0.922 44.007 45.100 -0.284 0.000 0.917 586 G HN 0.450 nan 8.290 nan 0.000 0.501 587 P HA 0.014 nan 4.420 nan 0.000 0.264 587 P C 0.111 177.279 177.300 -0.219 0.000 1.179 587 P CA 0.225 63.042 63.100 -0.471 0.000 0.763 587 P CB 0.610 31.827 31.700 -0.805 0.000 0.806 588 L N 5.972 127.112 121.223 -0.139 0.000 2.387 588 L HA 0.310 4.650 4.340 -0.000 0.000 0.266 588 L C -1.201 175.646 176.870 -0.037 0.000 1.059 588 L CA -2.066 52.728 54.840 -0.077 0.000 0.801 588 L CB 0.878 42.903 42.059 -0.058 0.000 1.223 588 L HN 0.287 nan 8.230 nan 0.000 0.456 589 P HA -0.175 nan 4.420 nan 0.000 0.217 589 P C 0.519 177.829 177.300 0.017 0.000 1.148 589 P CA 1.283 64.390 63.100 0.011 0.000 0.834 589 P CB 0.007 31.710 31.700 0.005 0.000 0.783 590 N N -2.085 116.619 118.700 0.006 0.000 2.280 590 N HA 0.005 4.745 4.740 -0.000 0.000 0.192 590 N C 0.618 176.098 175.510 -0.050 0.000 1.109 590 N CA 0.858 53.909 53.050 0.001 0.000 0.855 590 N CB -0.782 37.726 38.487 0.035 0.000 0.974 590 N HN 0.173 nan 8.380 nan 0.000 0.482 591 T N -4.345 110.186 114.554 -0.039 0.000 3.091 591 T HA 0.231 4.580 4.350 -0.000 0.000 0.277 591 T C 1.484 176.111 174.700 -0.122 0.000 0.996 591 T CA -0.269 61.812 62.100 -0.031 0.000 0.897 591 T CB -0.890 68.046 68.868 0.112 0.000 1.109 591 T HN 0.091 nan 8.240 nan 0.000 0.534 592 C N 1.686 120.918 119.300 -0.113 0.000 2.429 592 C HA 0.151 4.611 4.460 -0.000 0.000 0.277 592 C C 3.073 177.868 174.990 -0.325 0.000 1.262 592 C CA 1.000 59.936 59.018 -0.137 0.000 1.733 592 C CB -1.327 26.508 27.740 0.158 0.000 2.010 592 C HN 0.772 nan 8.230 nan 0.000 0.483 593 G N -0.241 108.390 108.800 -0.282 0.000 2.418 593 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.217 593 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.217 593 G C 1.286 176.091 174.900 -0.157 0.000 1.158 593 G CA 0.878 45.812 45.100 -0.275 0.000 0.771 593 G HN 0.625 nan 8.290 nan 0.000 0.545 594 H N -0.525 118.514 119.070 -0.052 0.000 2.387 594 H HA -0.034 4.522 4.556 -0.000 0.000 0.299 594 H C 2.181 177.433 175.328 -0.127 0.000 1.090 594 H CA 0.950 56.956 56.048 -0.069 0.000 1.332 594 H CB -0.717 29.004 29.762 -0.069 0.000 1.386 594 H HN 0.420 nan 8.280 nan 0.000 0.516 595 F N 0.303 120.101 119.950 -0.253 0.000 2.095 595 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 595 F C 2.001 177.501 175.800 -0.500 0.000 1.104 595 F CA 1.391 59.102 58.000 -0.482 0.000 1.232 595 F CB -0.468 38.071 39.000 -0.769 0.000 0.987 595 F HN 0.034 nan 8.300 nan 0.000 0.475 596 W N 0.803 122.063 121.300 -0.067 0.000 2.436 596 W HA -0.051 4.609 4.660 -0.000 0.000 0.284 596 W C 2.565 179.046 176.519 -0.063 0.000 1.225 596 W CA 1.031 58.323 57.345 -0.087 0.000 1.271 596 W CB -0.508 28.880 29.460 -0.121 0.000 1.114 596 W HN 0.105 nan 8.180 nan 0.000 0.559 597 E N 0.853 121.118 120.200 0.107 0.000 2.058 597 E HA -0.324 4.026 4.350 -0.000 0.000 0.194 597 E C 2.119 178.732 176.600 0.020 0.000 0.997 597 E CA 1.867 58.321 56.400 0.090 0.000 0.801 597 E CB -0.360 29.378 29.700 0.063 0.000 0.746 597 E HN 0.313 nan 8.360 nan 0.000 0.450 598 M N 0.243 119.770 119.600 -0.122 0.000 2.086 598 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 598 M C 2.149 178.329 176.300 -0.201 0.000 1.067 598 M CA 1.413 56.586 55.300 -0.213 0.000 1.116 598 M CB -0.026 32.381 32.600 -0.321 0.000 1.348 598 M HN 0.063 nan 8.290 nan 0.000 0.407 599 V N 0.227 119.985 119.914 -0.261 0.000 2.324 599 V HA -0.327 3.793 4.120 -0.000 0.000 0.250 599 V C 2.155 178.257 176.094 0.014 0.000 1.060 599 V CA 2.321 64.527 62.300 -0.156 0.000 1.042 599 V CB -1.069 30.720 31.823 -0.058 0.000 0.650 599 V HN 0.771 nan 8.190 nan 0.000 0.450 600 W N 1.072 122.363 121.300 -0.016 0.000 2.380 600 W HA -0.157 4.503 4.660 -0.000 0.000 0.317 600 W C 2.424 178.915 176.519 -0.047 0.000 1.196 600 W CA 2.028 59.377 57.345 0.007 0.000 1.307 600 W CB -0.349 29.131 29.460 0.033 0.000 1.157 600 W HN 0.344 nan 8.180 nan 0.000 0.483 601 E N -0.208 120.064 120.200 0.121 0.000 2.118 601 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 601 E C 1.927 178.450 176.600 -0.128 0.000 0.992 601 E CA 1.334 57.688 56.400 -0.075 0.000 0.804 601 E CB -0.283 29.151 29.700 -0.444 0.000 0.741 601 E HN 0.211 nan 8.360 nan 0.000 0.458 602 Q N 0.191 119.910 119.800 -0.135 0.000 2.444 602 Q HA 0.026 4.366 4.340 -0.000 0.000 0.206 602 Q C -0.035 175.901 176.000 -0.106 0.000 0.948 602 Q CA 0.283 56.025 55.803 -0.103 0.000 0.946 602 Q CB 0.296 28.968 28.738 -0.110 0.000 1.027 602 Q HN 0.229 nan 8.270 nan 0.000 0.513 603 K N 0.327 120.624 120.400 -0.172 0.000 3.069 603 K HA -0.117 4.203 4.320 -0.000 0.000 0.267 603 K C -0.490 176.041 176.600 -0.115 0.000 1.082 603 K CA 0.337 56.504 56.287 -0.199 0.000 0.782 603 K CB -1.841 30.575 32.500 -0.140 0.000 1.230 603 K HN 0.076 nan 8.250 nan 0.000 0.488 604 S N 0.092 115.730 115.700 -0.103 0.000 2.576 604 S HA 0.186 4.656 4.470 -0.000 0.000 0.276 604 S C 1.237 175.795 174.600 -0.070 0.000 1.339 604 S CA -0.469 57.695 58.200 -0.060 0.000 1.039 604 S CB 1.634 64.798 63.200 -0.060 0.000 0.902 604 S HN 0.416 nan 8.310 nan 0.000 0.516 605 R N 1.321 121.760 120.500 -0.101 0.000 2.250 605 R HA 0.288 4.628 4.340 -0.000 0.000 0.194 605 R C 0.614 176.903 176.300 -0.017 0.000 0.927 605 R CA 0.628 56.608 56.100 -0.199 0.000 1.052 605 R CB 0.012 29.910 30.300 -0.670 0.000 1.055 605 R HN 0.686 nan 8.270 nan 0.000 0.537 606 G N -0.624 108.213 108.800 0.063 0.000 2.563 606 G HA2 0.575 4.534 3.960 -0.000 0.000 0.302 606 G HA3 0.575 4.534 3.960 -0.000 0.000 0.302 606 G C -1.742 173.288 174.900 0.217 0.000 1.301 606 G CA -0.481 44.745 45.100 0.210 0.000 0.965 606 G HN -0.010 nan 8.290 nan 0.000 0.480 607 V N 0.883 120.989 119.914 0.320 0.000 2.483 607 V HA 0.445 4.565 4.120 -0.000 0.000 0.297 607 V C -0.455 175.776 176.094 0.229 0.000 1.027 607 V CA -0.692 61.792 62.300 0.307 0.000 0.855 607 V CB 1.759 33.898 31.823 0.526 0.000 0.995 607 V HN 0.565 nan 8.190 nan 0.000 0.424 608 V N 6.217 126.181 119.914 0.083 0.000 2.347 608 V HA 0.468 4.588 4.120 -0.000 0.000 0.280 608 V C -0.012 175.921 176.094 -0.268 0.000 1.021 608 V CA -0.277 61.983 62.300 -0.068 0.000 0.847 608 V CB 1.439 33.091 31.823 -0.284 0.000 0.990 608 V HN 0.912 nan 8.190 nan 0.000 0.444 609 M N 5.788 125.171 119.600 -0.363 0.000 2.205 609 M HA 0.509 4.989 4.480 -0.000 0.000 0.344 609 M C -0.393 175.696 176.300 -0.351 0.000 1.085 609 M CA -0.246 54.653 55.300 -0.668 0.000 1.001 609 M CB 1.177 33.341 32.600 -0.726 0.000 1.626 609 M HN 0.564 nan 8.290 nan 0.000 0.442 610 L N 3.865 124.847 121.223 -0.402 0.000 2.858 610 L HA 0.259 4.599 4.340 -0.000 0.000 0.251 610 L C 0.395 177.198 176.870 -0.112 0.000 1.149 610 L CA -0.433 54.264 54.840 -0.238 0.000 0.955 610 L CB -0.422 41.332 42.059 -0.508 0.000 1.289 610 L HN 0.737 nan 8.230 nan 0.000 0.542 611 N N 0.007 118.675 118.700 -0.053 0.000 2.989 611 N HA 0.479 5.219 4.740 -0.000 0.000 0.338 611 N C -0.483 175.198 175.510 0.285 0.000 1.369 611 N CA -0.725 52.368 53.050 0.071 0.000 0.794 611 N CB 1.200 39.709 38.487 0.036 0.000 1.359 611 N HN -0.156 nan 8.380 nan 0.000 0.609 612 R N -0.859 119.796 120.500 0.257 0.000 2.744 612 R HA 0.397 4.737 4.340 -0.000 0.000 0.279 612 R C 0.712 177.165 176.300 0.254 0.000 0.977 612 R CA -0.788 55.507 56.100 0.325 0.000 0.906 612 R CB 2.001 32.437 30.300 0.227 0.000 1.197 612 R HN 0.319 nan 8.270 nan 0.000 0.463 613 V N 1.223 121.300 119.914 0.272 0.000 2.720 613 V HA -0.153 3.967 4.120 -0.000 0.000 0.256 613 V C 0.535 176.696 176.094 0.112 0.000 1.082 613 V CA 1.588 63.992 62.300 0.172 0.000 1.101 613 V CB -0.462 31.420 31.823 0.099 0.000 0.693 613 V HN 0.574 nan 8.190 nan 0.000 0.479 614 M N -0.273 119.397 119.600 0.116 0.000 2.022 614 M HA 0.527 5.006 4.480 -0.000 0.000 0.298 614 M C -0.778 175.577 176.300 0.092 0.000 0.909 614 M CA -0.612 54.738 55.300 0.084 0.000 0.914 614 M CB 1.137 33.774 32.600 0.062 0.000 1.486 614 M HN -0.069 nan 8.290 nan 0.000 0.415 615 E N 2.701 122.956 120.200 0.093 0.000 2.207 615 E HA 0.401 4.751 4.350 -0.000 0.000 0.250 615 E C -0.716 175.935 176.600 0.084 0.000 0.890 615 E CA -0.609 55.847 56.400 0.094 0.000 0.749 615 E CB 1.005 30.768 29.700 0.105 0.000 1.193 615 E HN 0.587 nan 8.360 nan 0.000 0.423 616 K N 1.655 122.098 120.400 0.072 0.000 3.244 616 K HA -0.291 4.029 4.320 -0.000 0.000 0.270 616 K C 0.658 177.291 176.600 0.056 0.000 1.016 616 K CA 0.526 56.850 56.287 0.063 0.000 0.754 616 K CB -1.463 31.078 32.500 0.069 0.000 1.326 616 K HN 1.072 nan 8.250 nan 0.000 0.465 617 G N -0.890 107.940 108.800 0.050 0.000 2.299 617 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.237 617 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.237 617 G C 0.068 174.995 174.900 0.045 0.000 1.027 617 G CA 0.419 45.544 45.100 0.043 0.000 0.619 617 G HN 0.595 nan 8.290 nan 0.000 0.513 618 S N -0.265 115.469 115.700 0.058 0.000 2.549 618 S HA 0.653 5.122 4.470 -0.000 0.000 0.297 618 S C 1.309 175.946 174.600 0.061 0.000 1.115 618 S CA 0.114 58.350 58.200 0.059 0.000 1.059 618 S CB 1.449 64.695 63.200 0.076 0.000 1.046 618 S HN 0.901 nan 8.310 nan 0.000 0.506 619 L N 4.365 125.617 121.223 0.048 0.000 1.970 619 L HA -0.008 4.332 4.340 -0.000 0.000 0.212 619 L C 1.707 178.615 176.870 0.062 0.000 1.071 619 L CA 2.262 57.128 54.840 0.044 0.000 0.751 619 L CB -0.831 41.242 42.059 0.022 0.000 0.889 619 L HN 0.965 nan 8.230 nan 0.000 0.432 620 K N -2.697 117.739 120.400 0.060 0.000 3.548 620 K HA -0.270 4.050 4.320 -0.000 0.000 0.310 620 K C 0.251 176.888 176.600 0.060 0.000 1.282 620 K CA 1.032 57.367 56.287 0.081 0.000 1.008 620 K CB -2.359 30.216 32.500 0.124 0.000 1.265 620 K HN 0.475 nan 8.250 nan 0.000 0.430 621 C N -0.491 118.841 119.300 0.054 0.000 3.218 621 C HA 0.565 5.025 4.460 -0.000 0.000 0.420 621 C C -0.624 174.404 174.990 0.064 0.000 0.987 621 C CA -0.175 58.880 59.018 0.062 0.000 1.196 621 C CB 1.206 29.038 27.740 0.155 0.000 1.576 621 C HN 0.492 nan 8.230 nan 0.000 0.594 622 A N 3.409 126.257 122.820 0.046 0.000 2.332 622 A HA 0.583 4.903 4.320 -0.000 0.000 0.258 622 A C 0.052 177.674 177.584 0.063 0.000 1.087 622 A CA 0.032 52.093 52.037 0.041 0.000 0.802 622 A CB 0.336 19.355 19.000 0.032 0.000 1.042 622 A HN 1.002 nan 8.150 nan 0.000 0.489 623 Q N 1.032 120.790 119.800 -0.070 0.000 2.534 623 Q HA 0.256 4.596 4.340 -0.000 0.000 0.223 623 Q C -0.234 175.659 176.000 -0.179 0.000 1.239 623 Q CA 0.274 55.883 55.803 -0.324 0.000 0.936 623 Q CB -0.545 27.973 28.738 -0.367 0.000 1.457 623 Q HN 0.703 nan 8.270 nan 0.000 0.547 624 Y N 1.300 121.591 120.300 -0.015 0.000 2.490 624 Y HA 0.309 4.858 4.550 -0.000 0.000 0.281 624 Y C -0.482 175.764 175.900 0.578 0.000 1.174 624 Y CA -1.113 57.131 58.100 0.239 0.000 1.295 624 Y CB -0.330 38.129 38.460 -0.002 0.000 1.062 624 Y HN 0.413 nan 8.280 nan 0.000 0.522 625 W N 0.607 121.805 121.300 -0.169 0.000 2.882 625 W HA 0.780 5.440 4.660 -0.000 0.000 0.345 625 W C -3.187 173.273 176.519 -0.098 0.000 1.125 625 W CA -3.208 54.083 57.345 -0.091 0.000 1.167 625 W CB 0.877 30.137 29.460 -0.332 0.000 1.431 625 W HN -0.338 nan 8.180 nan 0.000 0.543 626 P HA 0.101 nan 4.420 nan 0.000 0.281 626 P C -0.340 176.895 177.300 -0.108 0.000 1.252 626 P CA 0.211 63.230 63.100 -0.133 0.000 0.778 626 P CB 1.778 33.443 31.700 -0.059 0.000 0.895 627 Q N 1.310 120.992 119.800 -0.196 0.000 2.424 627 Q HA 0.071 4.411 4.340 -0.000 0.000 0.204 627 Q C 0.161 176.153 176.000 -0.015 0.000 0.933 627 Q CA 0.811 56.563 55.803 -0.085 0.000 0.929 627 Q CB 0.228 28.877 28.738 -0.148 0.000 1.037 627 Q HN 0.482 nan 8.270 nan 0.000 0.511 628 K N -0.006 120.373 120.400 -0.036 0.000 2.397 628 K HA 0.178 4.498 4.320 -0.000 0.000 0.253 628 K C -0.275 176.313 176.600 -0.020 0.000 0.932 628 K CA -0.369 55.904 56.287 -0.023 0.000 0.795 628 K CB 1.824 34.300 32.500 -0.039 0.000 1.159 628 K HN -0.171 nan 8.250 nan 0.000 0.424 629 E N 1.611 121.805 120.200 -0.009 0.000 2.070 629 E HA -0.265 4.084 4.350 -0.000 0.000 0.197 629 E C 1.450 178.035 176.600 -0.025 0.000 1.004 629 E CA 1.726 58.119 56.400 -0.011 0.000 0.805 629 E CB 0.157 29.853 29.700 -0.007 0.000 0.744 629 E HN 0.614 nan 8.360 nan 0.000 0.451 630 E N 0.810 120.993 120.200 -0.028 0.000 2.482 630 E HA -0.116 4.233 4.350 -0.000 0.000 0.196 630 E C 0.150 176.722 176.600 -0.047 0.000 1.047 630 E CA 0.654 57.033 56.400 -0.034 0.000 0.869 630 E CB 0.062 29.744 29.700 -0.030 0.000 0.836 630 E HN 0.076 nan 8.360 nan 0.000 0.520 631 K N 2.734 123.101 120.400 -0.055 0.000 2.602 631 K HA 0.071 4.391 4.320 -0.000 0.000 0.201 631 K C 0.047 176.593 176.600 -0.090 0.000 1.070 631 K CA -0.341 55.902 56.287 -0.073 0.000 1.026 631 K CB 0.679 33.132 32.500 -0.078 0.000 1.534 631 K HN 0.186 nan 8.250 nan 0.000 0.560 632 E N 2.125 122.271 120.200 -0.090 0.000 2.409 632 E HA 0.041 4.391 4.350 -0.000 0.000 0.257 632 E C -0.394 176.107 176.600 -0.164 0.000 1.150 632 E CA 0.147 56.481 56.400 -0.110 0.000 0.942 632 E CB 0.821 30.463 29.700 -0.098 0.000 0.979 632 E HN 0.211 nan 8.360 nan 0.000 0.447 633 M N 1.422 120.889 119.600 -0.221 0.000 2.436 633 M HA 0.468 4.948 4.480 -0.000 0.000 0.331 633 M C -0.391 175.593 176.300 -0.528 0.000 1.135 633 M CA -0.645 54.416 55.300 -0.398 0.000 0.987 633 M CB 1.650 33.966 32.600 -0.474 0.000 1.687 633 M HN 0.390 nan 8.290 nan 0.000 0.445 634 I N 2.510 122.733 120.570 -0.578 0.000 2.436 634 I HA 0.363 4.532 4.170 -0.000 0.000 0.289 634 I C -1.343 174.423 176.117 -0.585 0.000 1.010 634 I CA -0.475 60.553 61.300 -0.453 0.000 1.098 634 I CB 1.520 39.385 38.000 -0.225 0.000 1.266 634 I HN 0.533 nan 8.210 nan 0.000 0.434 635 F N 5.041 124.984 119.950 -0.012 0.000 2.303 635 F HA 0.314 4.841 4.527 -0.000 0.000 0.368 635 F C 1.443 177.237 175.800 -0.011 0.000 1.105 635 F CA -0.498 57.508 58.000 0.009 0.000 1.153 635 F CB 0.536 39.573 39.000 0.062 0.000 1.362 635 F HN 0.504 nan 8.300 nan 0.000 0.511 636 E N 1.197 121.437 120.200 0.066 0.000 2.153 636 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 636 E C 1.588 178.222 176.600 0.056 0.000 0.988 636 E CA 1.409 57.831 56.400 0.036 0.000 0.811 636 E CB 0.045 29.749 29.700 0.006 0.000 0.746 636 E HN 0.677 nan 8.360 nan 0.000 0.466 637 D N 0.263 120.709 120.400 0.078 0.000 2.123 637 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 637 D C 1.834 178.181 176.300 0.078 0.000 0.976 637 D CA 1.732 55.772 54.000 0.068 0.000 0.831 637 D CB -0.546 40.284 40.800 0.049 0.000 0.974 637 D HN 0.185 nan 8.370 nan 0.000 0.469 638 T N -3.621 110.992 114.554 0.098 0.000 3.069 638 T HA 0.101 4.451 4.350 -0.000 0.000 0.252 638 T C 0.556 175.286 174.700 0.050 0.000 1.053 638 T CA -0.016 62.133 62.100 0.083 0.000 0.964 638 T CB -0.520 68.403 68.868 0.092 0.000 1.005 638 T HN 0.070 nan 8.240 nan 0.000 0.532 639 N N 0.806 119.541 118.700 0.058 0.000 2.714 639 N HA -0.126 4.614 4.740 -0.000 0.000 0.253 639 N C -1.061 174.438 175.510 -0.018 0.000 1.024 639 N CA 0.344 53.401 53.050 0.011 0.000 0.726 639 N CB -1.847 36.627 38.487 -0.021 0.000 0.908 639 N HN 0.694 nan 8.380 nan 0.000 0.542 640 L N -0.407 120.858 121.223 0.071 0.000 2.354 640 L HA 0.544 4.884 4.340 -0.000 0.000 0.264 640 L C 0.271 177.206 176.870 0.109 0.000 1.008 640 L CA -0.896 53.981 54.840 0.063 0.000 0.819 640 L CB 2.141 44.290 42.059 0.149 0.000 1.339 640 L HN 0.087 nan 8.230 nan 0.000 0.420 641 K N 2.215 122.624 120.400 0.014 0.000 2.378 641 K HA 0.679 4.999 4.320 -0.000 0.000 0.252 641 K C -1.929 174.639 176.600 -0.053 0.000 0.931 641 K CA -0.663 55.596 56.287 -0.045 0.000 0.794 641 K CB 2.227 34.684 32.500 -0.072 0.000 1.181 641 K HN 0.393 nan 8.250 nan 0.000 0.425 642 L N 2.754 123.918 121.223 -0.097 0.000 2.381 642 L HA 0.540 4.880 4.340 -0.000 0.000 0.274 642 L C -1.468 175.331 176.870 -0.119 0.000 0.988 642 L CA 0.135 54.887 54.840 -0.147 0.000 0.824 642 L CB 2.264 44.192 42.059 -0.218 0.000 1.263 642 L HN 0.686 nan 8.230 nan 0.000 0.410 643 T N 5.382 119.879 114.554 -0.094 0.000 2.861 643 T HA 0.421 4.771 4.350 -0.000 0.000 0.287 643 T C -0.714 173.966 174.700 -0.032 0.000 1.003 643 T CA -0.476 61.590 62.100 -0.058 0.000 0.977 643 T CB 1.598 70.439 68.868 -0.044 0.000 0.996 643 T HN 0.588 nan 8.240 nan 0.000 0.448 644 L N 4.828 126.047 121.223 -0.007 0.000 2.319 644 L HA 0.288 4.628 4.340 -0.000 0.000 0.280 644 L C 0.243 177.119 176.870 0.009 0.000 1.099 644 L CA -0.434 54.421 54.840 0.025 0.000 0.828 644 L CB 0.357 42.451 42.059 0.058 0.000 1.150 644 L HN 0.659 nan 8.230 nan 0.000 0.442 645 I N 2.341 122.917 120.570 0.009 0.000 3.172 645 I HA 0.100 4.270 4.170 -0.000 0.000 0.278 645 I C 0.918 177.040 176.117 0.008 0.000 1.174 645 I CA 0.770 62.073 61.300 0.005 0.000 1.445 645 I CB -0.258 37.743 38.000 0.002 0.000 1.175 645 I HN 0.698 nan 8.210 nan 0.000 0.447 646 S N 0.847 116.554 115.700 0.011 0.000 2.627 646 S HA 0.532 5.001 4.470 -0.000 0.000 0.268 646 S C -1.182 173.427 174.600 0.015 0.000 1.130 646 S CA -0.849 57.358 58.200 0.011 0.000 0.819 646 S CB 2.326 65.528 63.200 0.004 0.000 1.100 646 S HN 0.304 nan 8.310 nan 0.000 0.465 647 E N 0.190 120.400 120.200 0.015 0.000 2.354 647 E HA 0.532 4.882 4.350 -0.000 0.000 0.283 647 E C -2.237 174.364 176.600 0.001 0.000 0.938 647 E CA -0.646 55.764 56.400 0.017 0.000 0.777 647 E CB 1.832 31.564 29.700 0.054 0.000 1.222 647 E HN 0.476 nan 8.360 nan 0.000 0.423 648 D N 3.668 124.061 120.400 -0.012 0.000 2.460 648 D HA 0.331 4.971 4.640 -0.000 0.000 0.232 648 D C -0.801 175.456 176.300 -0.072 0.000 1.079 648 D CA -0.384 53.596 54.000 -0.033 0.000 0.864 648 D CB 0.764 41.551 40.800 -0.022 0.000 1.048 648 D HN 0.424 nan 8.370 nan 0.000 0.523 649 I N 4.404 124.925 120.570 -0.082 0.000 2.352 649 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 649 I C 0.645 176.641 176.117 -0.202 0.000 1.036 649 I CA -0.433 60.791 61.300 -0.126 0.000 1.336 649 I CB 0.494 38.444 38.000 -0.083 0.000 1.407 649 I HN 0.078 nan 8.210 nan 0.000 0.497 650 K N 3.678 123.878 120.400 -0.332 0.000 2.303 650 K HA 0.478 4.798 4.320 -0.000 0.000 0.233 650 K C 0.888 177.262 176.600 -0.378 0.000 1.046 650 K CA -0.761 55.287 56.287 -0.399 0.000 0.895 650 K CB 1.114 33.206 32.500 -0.680 0.000 1.220 650 K HN 0.366 nan 8.250 nan 0.000 0.470 651 S N 0.226 115.677 115.700 -0.415 0.000 2.348 651 S HA -0.134 4.336 4.470 -0.000 0.000 0.221 651 S C 1.718 175.966 174.600 -0.587 0.000 1.033 651 S CA 1.632 59.501 58.200 -0.551 0.000 1.010 651 S CB -0.314 62.397 63.200 -0.814 0.000 0.891 651 S HN 0.518 nan 8.310 nan 0.000 0.442 652 Y N 0.256 120.430 120.300 -0.210 0.000 2.449 652 Y HA 0.325 4.875 4.550 -0.000 0.000 0.254 652 Y C 0.293 175.931 175.900 -0.437 0.000 1.140 652 Y CA -0.745 57.165 58.100 -0.316 0.000 1.272 652 Y CB 0.222 38.530 38.460 -0.254 0.000 1.114 652 Y HN 0.429 nan 8.280 nan 0.000 0.525 653 Y N -3.397 116.757 120.300 -0.244 0.000 2.677 653 Y HA 0.695 5.245 4.550 -0.000 0.000 0.334 653 Y C -1.268 174.601 175.900 -0.052 0.000 1.196 653 Y CA -1.737 56.245 58.100 -0.196 0.000 1.059 653 Y CB 1.012 39.456 38.460 -0.027 0.000 1.315 653 Y HN -0.315 nan 8.280 nan 0.000 0.455 654 T N 2.154 116.787 114.554 0.132 0.000 2.886 654 T HA 0.636 4.986 4.350 -0.000 0.000 0.292 654 T C -1.470 173.355 174.700 0.209 0.000 1.012 654 T CA -0.736 61.400 62.100 0.060 0.000 0.982 654 T CB 1.798 70.683 68.868 0.027 0.000 1.018 654 T HN 0.620 nan 8.240 nan 0.000 0.451 655 V N 3.974 123.951 119.914 0.104 0.000 2.409 655 V HA 0.551 4.671 4.120 -0.000 0.000 0.291 655 V C -0.063 175.991 176.094 -0.066 0.000 1.020 655 V CA -0.897 61.382 62.300 -0.033 0.000 0.848 655 V CB 1.462 33.249 31.823 -0.061 0.000 0.990 655 V HN 0.713 nan 8.190 nan 0.000 0.430 656 R N 3.208 123.657 120.500 -0.085 0.000 2.637 656 R HA 0.583 4.923 4.340 -0.000 0.000 0.291 656 R C -0.767 175.495 176.300 -0.063 0.000 0.963 656 R CA -0.743 55.337 56.100 -0.032 0.000 0.901 656 R CB 2.398 32.704 30.300 0.010 0.000 1.160 656 R HN 0.695 nan 8.270 nan 0.000 0.457 657 Q N 3.222 123.002 119.800 -0.034 0.000 2.325 657 Q HA 0.420 4.760 4.340 -0.000 0.000 0.262 657 Q C -1.290 174.706 176.000 -0.006 0.000 0.968 657 Q CA -0.420 55.367 55.803 -0.026 0.000 0.877 657 Q CB 0.952 29.679 28.738 -0.019 0.000 1.253 657 Q HN 0.479 nan 8.270 nan 0.000 0.448 658 L N 2.396 123.619 121.223 -0.001 0.000 2.323 658 L HA 0.588 4.928 4.340 -0.000 0.000 0.265 658 L C -0.602 176.261 176.870 -0.011 0.000 1.012 658 L CA -0.852 53.979 54.840 -0.015 0.000 0.820 658 L CB 2.200 44.234 42.059 -0.041 0.000 1.334 658 L HN 0.615 nan 8.230 nan 0.000 0.427 659 E N 2.050 122.234 120.200 -0.027 0.000 2.155 659 E HA 0.457 4.807 4.350 -0.000 0.000 0.264 659 E C -1.742 174.846 176.600 -0.020 0.000 0.886 659 E CA -0.776 55.624 56.400 -0.000 0.000 0.752 659 E CB 1.915 31.619 29.700 0.006 0.000 1.133 659 E HN 0.395 nan 8.360 nan 0.000 0.414 660 L N 4.344 125.594 121.223 0.046 0.000 2.296 660 L HA 0.455 4.795 4.340 -0.000 0.000 0.286 660 L C -0.994 175.995 176.870 0.199 0.000 1.023 660 L CA -0.204 54.680 54.840 0.073 0.000 0.812 660 L CB 1.504 43.662 42.059 0.165 0.000 1.223 660 L HN 0.651 nan 8.230 nan 0.000 0.421 661 E N 4.071 124.298 120.200 0.045 0.000 2.199 661 E HA 0.258 4.608 4.350 -0.000 0.000 0.265 661 E C -1.162 175.272 176.600 -0.276 0.000 0.882 661 E CA -0.748 55.627 56.400 -0.043 0.000 0.759 661 E CB 1.123 30.804 29.700 -0.032 0.000 1.148 661 E HN 0.640 nan 8.360 nan 0.000 0.412 662 N N 5.626 123.954 118.700 -0.619 0.000 2.415 662 N HA 0.084 4.824 4.740 -0.000 0.000 0.246 662 N C 0.696 175.996 175.510 -0.350 0.000 1.078 662 N CA -0.005 52.586 53.050 -0.764 0.000 0.942 662 N CB 0.752 38.428 38.487 -1.352 0.000 1.140 662 N HN 0.715 nan 8.380 nan 0.000 0.501 663 L N 2.241 123.330 121.223 -0.224 0.000 2.362 663 L HA -0.101 4.239 4.340 -0.000 0.000 0.219 663 L C 1.797 178.604 176.870 -0.104 0.000 1.134 663 L CA 0.843 55.607 54.840 -0.127 0.000 0.807 663 L CB -0.198 41.809 42.059 -0.086 0.000 0.927 663 L HN 0.490 nan 8.230 nan 0.000 0.447 664 T N -1.403 113.074 114.554 -0.129 0.000 2.770 664 T HA -0.123 4.226 4.350 -0.000 0.000 0.258 664 T C 1.911 176.574 174.700 -0.063 0.000 1.039 664 T CA 1.866 63.917 62.100 -0.082 0.000 1.143 664 T CB -0.174 68.648 68.868 -0.076 0.000 0.866 664 T HN 0.483 nan 8.240 nan 0.000 0.428 665 T N -0.360 114.142 114.554 -0.086 0.000 3.081 665 T HA 0.089 4.439 4.350 -0.000 0.000 0.255 665 T C 0.769 175.464 174.700 -0.008 0.000 1.113 665 T CA 0.206 62.293 62.100 -0.021 0.000 1.082 665 T CB -0.291 68.596 68.868 0.031 0.000 0.939 665 T HN 0.456 nan 8.240 nan 0.000 0.506 666 Q N 0.494 120.264 119.800 -0.050 0.000 2.502 666 Q HA -0.144 4.196 4.340 -0.000 0.000 0.273 666 Q C -0.858 175.159 176.000 0.027 0.000 1.127 666 Q CA 0.673 56.463 55.803 -0.022 0.000 0.952 666 Q CB -1.840 26.897 28.738 -0.002 0.000 1.333 666 Q HN 0.755 nan 8.270 nan 0.000 0.494 667 E N 0.445 120.675 120.200 0.050 0.000 2.212 667 E HA 0.584 4.933 4.350 -0.000 0.000 0.270 667 E C 0.078 176.846 176.600 0.280 0.000 0.956 667 E CA -0.229 56.300 56.400 0.215 0.000 0.825 667 E CB 1.480 31.442 29.700 0.437 0.000 1.167 667 E HN 0.244 nan 8.360 nan 0.000 0.400 668 T N -0.307 114.431 114.554 0.307 0.000 2.893 668 T HA 0.691 5.041 4.350 -0.000 0.000 0.293 668 T C -0.414 174.444 174.700 0.263 0.000 1.027 668 T CA -1.067 61.206 62.100 0.288 0.000 0.988 668 T CB 1.492 70.441 68.868 0.136 0.000 1.043 668 T HN 0.357 nan 8.240 nan 0.000 0.461 669 R N 0.675 121.328 120.500 0.254 0.000 2.725 669 R HA 0.500 4.839 4.340 -0.000 0.000 0.277 669 R C -0.966 175.382 176.300 0.080 0.000 0.987 669 R CA -0.920 55.236 56.100 0.093 0.000 0.901 669 R CB 2.465 32.728 30.300 -0.062 0.000 1.207 669 R HN 0.850 nan 8.270 nan 0.000 0.463 670 E N 3.283 123.505 120.200 0.037 0.000 2.200 670 E HA 0.215 4.565 4.350 -0.000 0.000 0.283 670 E C -0.649 175.967 176.600 0.027 0.000 1.015 670 E CA -0.486 55.933 56.400 0.030 0.000 0.819 670 E CB 0.738 30.450 29.700 0.020 0.000 1.081 670 E HN 0.273 nan 8.360 nan 0.000 0.397 671 I N 5.664 126.267 120.570 0.055 0.000 2.404 671 I HA 0.268 4.438 4.170 -0.000 0.000 0.293 671 I C -0.112 176.062 176.117 0.095 0.000 0.992 671 I CA -0.804 60.561 61.300 0.107 0.000 1.149 671 I CB 1.228 39.365 38.000 0.227 0.000 1.315 671 I HN 0.614 nan 8.210 nan 0.000 0.446 672 L N 5.642 126.922 121.223 0.096 0.000 2.289 672 L HA 0.360 4.700 4.340 -0.000 0.000 0.285 672 L C 0.185 177.093 176.870 0.063 0.000 1.049 672 L CA -0.410 54.424 54.840 -0.009 0.000 0.804 672 L CB 0.879 42.922 42.059 -0.027 0.000 1.195 672 L HN 0.523 nan 8.230 nan 0.000 0.428 673 H N 4.323 123.275 119.070 -0.197 0.000 2.595 673 H HA 0.322 4.877 4.556 -0.000 0.000 0.313 673 H C -1.432 173.767 175.328 -0.215 0.000 1.023 673 H CA -0.660 55.328 56.048 -0.099 0.000 1.218 673 H CB 0.839 30.508 29.762 -0.156 0.000 1.403 673 H HN 0.358 nan 8.280 nan 0.000 0.477 674 F N 4.475 124.351 119.950 -0.123 0.000 2.361 674 F HA 0.177 4.704 4.527 -0.000 0.000 0.364 674 F C 0.462 176.306 175.800 0.074 0.000 1.120 674 F CA -0.492 57.533 58.000 0.042 0.000 1.102 674 F CB 0.608 39.566 39.000 -0.070 0.000 1.183 674 F HN 0.551 nan 8.300 nan 0.000 0.476 675 H N 3.769 122.915 119.070 0.125 0.000 2.595 675 H HA 0.217 4.773 4.556 -0.000 0.000 0.313 675 H C -1.398 173.961 175.328 0.051 0.000 1.023 675 H CA -0.932 55.088 56.048 -0.046 0.000 1.218 675 H CB 0.735 30.392 29.762 -0.174 0.000 1.403 675 H HN 0.640 nan 8.280 nan 0.000 0.477 676 Y N 5.118 125.355 120.300 -0.105 0.000 2.425 676 Y HA 0.047 4.597 4.550 -0.000 0.000 0.347 676 Y C 1.081 176.921 175.900 -0.099 0.000 0.976 676 Y CA -0.142 57.731 58.100 -0.379 0.000 1.190 676 Y CB 0.990 38.920 38.460 -0.883 0.000 1.136 676 Y HN 0.717 nan 8.280 nan 0.000 0.517 677 T N -1.242 113.130 114.554 -0.303 0.000 3.107 677 T HA 0.002 4.352 4.350 -0.000 0.000 0.249 677 T C 0.687 175.373 174.700 -0.024 0.000 1.096 677 T CA 0.625 62.590 62.100 -0.226 0.000 1.012 677 T CB -0.367 68.294 68.868 -0.345 0.000 0.977 677 T HN 0.627 nan 8.240 nan 0.000 0.527 678 T N -1.479 113.088 114.554 0.021 0.000 3.416 678 T HA 0.335 4.685 4.350 -0.000 0.000 0.245 678 T C -1.031 173.921 174.700 0.419 0.000 1.081 678 T CA -0.802 61.406 62.100 0.181 0.000 1.190 678 T CB -0.460 68.493 68.868 0.142 0.000 1.068 678 T HN 0.372 nan 8.240 nan 0.000 0.580 679 W N 4.417 125.840 121.300 0.205 0.000 2.466 679 W HA 0.425 5.085 4.660 -0.000 0.000 0.303 679 W C -2.981 173.537 176.519 -0.002 0.000 0.999 679 W CA -3.297 54.079 57.345 0.052 0.000 1.437 679 W CB 1.617 31.036 29.460 -0.068 0.000 1.274 679 W HN 0.146 nan 8.180 nan 0.000 0.417 680 P HA 0.021 nan 4.420 nan 0.000 0.272 680 P C 0.141 177.507 177.300 0.111 0.000 1.223 680 P CA 0.279 63.489 63.100 0.183 0.000 0.784 680 P CB 1.220 33.009 31.700 0.147 0.000 0.923 681 D N 1.798 122.227 120.400 0.049 0.000 2.488 681 D HA -0.099 4.541 4.640 -0.000 0.000 0.238 681 D C 0.176 176.525 176.300 0.082 0.000 1.138 681 D CA -0.164 53.803 54.000 -0.054 0.000 0.873 681 D CB -0.112 40.718 40.800 0.051 0.000 1.183 681 D HN 0.348 nan 8.370 nan 0.000 0.458 682 F N -0.289 119.635 119.950 -0.043 0.000 3.006 682 F HA -0.191 4.336 4.527 -0.000 0.000 0.289 682 F C 1.244 177.046 175.800 0.005 0.000 0.772 682 F CA 1.148 59.130 58.000 -0.029 0.000 1.162 682 F CB -1.497 37.485 39.000 -0.030 0.000 1.382 682 F HN 0.672 nan 8.300 nan 0.000 0.406 683 G N -0.703 108.185 108.800 0.146 0.000 3.075 683 G HA2 0.761 4.721 3.960 -0.000 0.000 0.253 683 G HA3 0.761 4.721 3.960 -0.000 0.000 0.253 683 G C -0.581 174.414 174.900 0.158 0.000 1.353 683 G CA -0.075 45.106 45.100 0.136 0.000 1.051 683 G HN 0.678 nan 8.290 nan 0.000 0.553 684 V N -3.153 116.692 119.914 -0.116 0.000 3.074 684 V HA 0.774 4.894 4.120 -0.000 0.000 0.314 684 V C -2.779 172.678 176.094 -1.062 0.000 1.117 684 V CA -2.492 59.416 62.300 -0.654 0.000 1.014 684 V CB 1.680 33.112 31.823 -0.652 0.000 1.057 684 V HN 0.529 nan 8.190 nan 0.000 0.438 685 P HA 0.205 nan 4.420 nan 0.000 0.271 685 P C 0.626 177.583 177.300 -0.572 0.000 1.244 685 P CA -0.105 62.238 63.100 -1.261 0.000 0.793 685 P CB 0.464 31.292 31.700 -1.453 0.000 0.984 686 E N -0.282 119.762 120.200 -0.260 0.000 2.160 686 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 686 E C 0.568 177.058 176.600 -0.184 0.000 0.991 686 E CA 1.452 57.728 56.400 -0.207 0.000 0.810 686 E CB -0.273 29.244 29.700 -0.305 0.000 0.742 686 E HN 0.600 nan 8.360 nan 0.000 0.466 687 S N -2.897 112.714 115.700 -0.148 0.000 2.611 687 S HA 0.278 4.748 4.470 -0.000 0.000 0.270 687 S C -2.732 171.959 174.600 0.153 0.000 1.131 687 S CA -1.129 57.071 58.200 0.000 0.000 0.826 687 S CB 1.873 65.026 63.200 -0.077 0.000 1.095 687 S HN -0.329 nan 8.310 nan 0.000 0.461 688 P HA 0.049 nan 4.420 nan 0.000 0.217 688 P C 1.592 178.897 177.300 0.009 0.000 1.150 688 P CA 2.070 65.125 63.100 -0.075 0.000 0.832 688 P CB -0.153 31.388 31.700 -0.265 0.000 0.787 689 A N 0.043 122.850 122.820 -0.022 0.000 1.873 689 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 689 A C 2.351 179.932 177.584 -0.005 0.000 1.186 689 A CA 2.338 54.353 52.037 -0.037 0.000 0.616 689 A CB -1.591 17.388 19.000 -0.035 0.000 0.823 689 A HN 0.310 nan 8.150 nan 0.000 0.442 690 S N -0.832 114.862 115.700 -0.010 0.000 2.382 690 S HA -0.176 4.293 4.470 -0.000 0.000 0.228 690 S C 1.833 176.562 174.600 0.214 0.000 1.027 690 S CA 1.411 59.636 58.200 0.042 0.000 0.991 690 S CB -0.801 62.213 63.200 -0.310 0.000 0.823 690 S HN 0.568 nan 8.310 nan 0.000 0.469 691 F N 2.594 122.562 119.950 0.030 0.000 2.075 691 F HA 0.071 4.598 4.527 -0.000 0.000 0.297 691 F C 1.969 177.740 175.800 -0.048 0.000 1.113 691 F CA 1.185 59.169 58.000 -0.026 0.000 1.218 691 F CB -0.438 38.535 39.000 -0.045 0.000 0.984 691 F HN 0.108 nan 8.300 nan 0.000 0.472 692 L N 0.336 121.452 121.223 -0.178 0.000 2.046 692 L HA -0.253 4.086 4.340 -0.000 0.000 0.208 692 L C 2.267 178.619 176.870 -0.863 0.000 1.077 692 L CA 1.778 56.215 54.840 -0.673 0.000 0.747 692 L CB -0.935 40.825 42.059 -0.499 0.000 0.896 692 L HN 0.267 nan 8.230 nan 0.000 0.432 693 N N 0.110 118.619 118.700 -0.318 0.000 2.166 693 N HA -0.264 4.476 4.740 -0.000 0.000 0.186 693 N C 1.742 177.171 175.510 -0.135 0.000 1.019 693 N CA 1.300 54.301 53.050 -0.081 0.000 0.856 693 N CB -0.193 38.353 38.487 0.097 0.000 0.993 693 N HN 0.252 nan 8.380 nan 0.000 0.426 694 F N 0.574 120.312 119.950 -0.353 0.000 2.084 694 F HA -0.059 4.467 4.527 -0.000 0.000 0.296 694 F C 2.001 177.562 175.800 -0.399 0.000 1.111 694 F CA 0.978 58.675 58.000 -0.504 0.000 1.224 694 F CB -0.814 38.030 39.000 -0.260 0.000 0.991 694 F HN 0.150 nan 8.300 nan 0.000 0.471 695 L N -0.017 120.877 121.223 -0.549 0.000 2.012 695 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 695 L C 2.115 178.755 176.870 -0.384 0.000 1.073 695 L CA 1.967 56.463 54.840 -0.572 0.000 0.748 695 L CB -1.388 40.198 42.059 -0.788 0.000 0.891 695 L HN 0.134 nan 8.230 nan 0.000 0.431 696 F N 0.109 119.911 119.950 -0.247 0.000 2.171 696 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 696 F C 2.521 178.219 175.800 -0.169 0.000 1.090 696 F CA 1.395 59.304 58.000 -0.152 0.000 1.293 696 F CB -1.215 37.749 39.000 -0.061 0.000 1.013 696 F HN 0.141 nan 8.300 nan 0.000 0.486 697 K N 0.830 121.199 120.400 -0.052 0.000 2.026 697 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 697 K C 2.020 178.486 176.600 -0.224 0.000 1.048 697 K CA 1.258 57.519 56.287 -0.045 0.000 0.929 697 K CB -0.722 31.760 32.500 -0.030 0.000 0.713 697 K HN 0.085 nan 8.250 nan 0.000 0.439 698 V N 0.971 120.477 119.914 -0.680 0.000 2.295 698 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 698 V C 2.374 178.179 176.094 -0.483 0.000 1.049 698 V CA 2.133 63.749 62.300 -1.139 0.000 1.024 698 V CB -0.482 30.697 31.823 -1.074 0.000 0.648 698 V HN 0.313 nan 8.190 nan 0.000 0.447 699 R N 0.568 120.925 120.500 -0.239 0.000 2.080 699 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 699 R C 2.344 178.625 176.300 -0.031 0.000 1.137 699 R CA 1.889 57.940 56.100 -0.082 0.000 0.943 699 R CB -0.461 29.849 30.300 0.016 0.000 0.846 699 R HN 0.816 nan 8.270 nan 0.000 0.431 700 E N 0.761 120.961 120.200 -0.000 0.000 2.409 700 E HA -0.118 4.232 4.350 -0.000 0.000 0.198 700 E C 1.421 178.058 176.600 0.061 0.000 1.024 700 E CA 1.332 57.753 56.400 0.034 0.000 0.861 700 E CB -0.052 29.679 29.700 0.053 0.000 0.788 700 E HN 0.271 nan 8.360 nan 0.000 0.521 701 S N 0.052 115.796 115.700 0.073 0.000 2.561 701 S HA 0.153 4.622 4.470 -0.000 0.000 0.225 701 S C 1.767 176.439 174.600 0.120 0.000 0.977 701 S CA 0.444 58.737 58.200 0.154 0.000 0.926 701 S CB -0.142 63.281 63.200 0.371 0.000 0.769 701 S HN 0.582 nan 8.310 nan 0.000 0.533 702 G N 0.629 109.477 108.800 0.079 0.000 2.184 702 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 702 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 702 G C 1.006 175.999 174.900 0.155 0.000 0.975 702 G CA 0.554 45.722 45.100 0.114 0.000 0.642 702 G HN 0.612 nan 8.290 nan 0.000 0.536 703 S N -0.256 115.489 115.700 0.075 0.000 2.419 703 S HA 0.049 4.518 4.470 -0.000 0.000 0.235 703 S C 2.012 176.642 174.600 0.049 0.000 1.019 703 S CA 1.268 59.489 58.200 0.036 0.000 0.982 703 S CB -0.133 63.099 63.200 0.053 0.000 0.789 703 S HN 0.531 nan 8.310 nan 0.000 0.490 704 L N 1.089 122.326 121.223 0.024 0.000 2.592 704 L HA 0.204 4.544 4.340 -0.000 0.000 0.227 704 L C 1.030 177.900 176.870 -0.001 0.000 1.127 704 L CA -0.239 54.598 54.840 -0.005 0.000 0.884 704 L CB -0.169 41.871 42.059 -0.032 0.000 1.065 704 L HN 0.142 nan 8.230 nan 0.000 0.457 705 S N 0.796 116.536 115.700 0.067 0.000 2.560 705 S HA 0.109 4.579 4.470 -0.000 0.000 0.284 705 S C -1.356 173.223 174.600 -0.034 0.000 1.327 705 S CA -1.003 57.207 58.200 0.017 0.000 1.055 705 S CB 1.027 64.242 63.200 0.025 0.000 0.868 705 S HN -0.030 nan 8.310 nan 0.000 0.506 706 P HA -0.078 nan 4.420 nan 0.000 0.225 706 P C 0.979 178.208 177.300 -0.117 0.000 1.148 706 P CA 0.951 63.998 63.100 -0.088 0.000 0.779 706 P CB -0.041 31.610 31.700 -0.081 0.000 0.780 707 E N -1.826 118.255 120.200 -0.199 0.000 2.347 707 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 707 E C 0.480 176.877 176.600 -0.339 0.000 1.008 707 E CA 0.610 56.838 56.400 -0.285 0.000 0.852 707 E CB -0.373 29.103 29.700 -0.373 0.000 0.783 707 E HN 0.329 nan 8.360 nan 0.000 0.505 708 H N 0.215 119.256 119.070 -0.049 0.000 2.615 708 H HA 0.437 4.993 4.556 -0.000 0.000 0.346 708 H C 0.529 175.817 175.328 -0.066 0.000 1.200 708 H CA -0.272 55.743 56.048 -0.056 0.000 1.264 708 H CB 1.142 30.880 29.762 -0.041 0.000 1.699 708 H HN 0.159 nan 8.280 nan 0.000 0.567 709 G N 0.742 109.587 108.800 0.075 0.000 2.651 709 G HA2 0.169 4.129 3.960 -0.000 0.000 0.260 709 G HA3 0.169 4.129 3.960 -0.000 0.000 0.260 709 G C -2.261 172.634 174.900 -0.007 0.000 1.216 709 G CA -0.922 44.177 45.100 -0.003 0.000 0.913 709 G HN 0.370 nan 8.290 nan 0.000 0.535 710 P HA 0.070 nan 4.420 nan 0.000 0.268 710 P C 0.267 177.556 177.300 -0.018 0.000 1.205 710 P CA -0.168 62.902 63.100 -0.050 0.000 0.771 710 P CB 1.160 32.823 31.700 -0.060 0.000 0.858 711 V N 4.220 124.141 119.914 0.011 0.000 2.740 711 V HA 0.011 4.131 4.120 -0.000 0.000 0.303 711 V C -0.062 176.075 176.094 0.072 0.000 1.054 711 V CA 0.004 62.340 62.300 0.060 0.000 1.106 711 V CB 0.901 32.794 31.823 0.117 0.000 0.957 711 V HN 0.227 nan 8.190 nan 0.000 0.486 712 V N 7.337 127.277 119.914 0.045 0.000 2.383 712 V HA 0.381 4.501 4.120 -0.000 0.000 0.275 712 V C -0.057 176.089 176.094 0.086 0.000 1.036 712 V CA -0.318 61.993 62.300 0.018 0.000 0.889 712 V CB 1.441 33.191 31.823 -0.122 0.000 0.985 712 V HN 0.672 nan 8.190 nan 0.000 0.459 713 V N 5.883 125.844 119.914 0.079 0.000 2.459 713 V HA 0.651 4.771 4.120 -0.000 0.000 0.295 713 V C -0.441 175.680 176.094 0.046 0.000 1.029 713 V CA -0.516 61.791 62.300 0.011 0.000 0.874 713 V CB 1.626 33.456 31.823 0.012 0.000 0.985 713 V HN 1.173 nan 8.190 nan 0.000 0.438 714 H N 2.438 121.460 119.070 -0.079 0.000 3.037 714 H HA 0.835 5.390 4.556 -0.000 0.000 0.355 714 H C -0.298 174.946 175.328 -0.140 0.000 1.263 714 H CA -0.286 55.708 56.048 -0.091 0.000 1.129 714 H CB 1.450 31.179 29.762 -0.055 0.000 1.861 714 H HN 0.742 nan 8.280 nan 0.000 0.546 715 C N -0.146 119.132 119.300 -0.037 0.000 4.405 715 C HA 0.639 5.099 4.460 -0.000 0.000 0.246 715 C C 1.812 176.864 174.990 0.104 0.000 4.244 715 C CA 0.307 59.255 59.018 -0.118 0.000 1.736 715 C CB 0.891 28.451 27.740 -0.298 0.000 5.064 715 C HN 0.823 nan 8.230 nan 0.000 0.503 716 S N 0.282 116.000 115.700 0.029 0.000 2.384 716 S HA 0.251 4.721 4.470 -0.000 0.000 0.217 716 S C 1.846 176.572 174.600 0.210 0.000 1.041 716 S CA 1.339 59.618 58.200 0.131 0.000 0.948 716 S CB -0.641 62.657 63.200 0.164 0.000 0.872 716 S HN 1.089 nan 8.310 nan 0.000 0.512 717 A N -0.342 122.591 122.820 0.187 0.000 2.095 717 A HA 0.517 4.837 4.320 -0.000 0.000 0.212 717 A C 1.577 179.204 177.584 0.070 0.000 1.162 717 A CA 0.939 53.117 52.037 0.236 0.000 0.753 717 A CB -0.755 18.266 19.000 0.036 0.000 0.840 717 A HN 1.415 nan 8.150 nan 0.000 0.468 718 G N -0.365 108.432 108.800 -0.005 0.000 2.149 718 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.235 718 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.235 718 G C 0.641 175.503 174.900 -0.063 0.000 1.018 718 G CA 0.790 45.873 45.100 -0.027 0.000 0.728 718 G HN 1.336 nan 8.290 nan 0.000 0.508 719 I N -4.767 115.740 120.570 -0.105 0.000 4.547 719 I HA 0.433 4.603 4.170 -0.000 0.000 0.303 719 I C 1.950 177.987 176.117 -0.133 0.000 1.188 719 I CA 0.920 62.163 61.300 -0.095 0.000 1.320 719 I CB -0.488 37.473 38.000 -0.066 0.000 1.495 719 I HN 0.070 nan 8.210 nan 0.000 0.462 720 G N 2.003 110.664 108.800 -0.231 0.000 2.637 720 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.215 720 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.215 720 G C 1.636 176.346 174.900 -0.317 0.000 1.289 720 G CA 0.991 45.920 45.100 -0.285 0.000 0.816 720 G HN 0.275 nan 8.290 nan 0.000 0.580 721 R N 0.164 120.329 120.500 -0.559 0.000 2.075 721 R HA 0.011 4.351 4.340 -0.000 0.000 0.232 721 R C 3.081 179.044 176.300 -0.562 0.000 1.126 721 R CA 1.383 56.906 56.100 -0.962 0.000 0.963 721 R CB -0.393 28.956 30.300 -1.587 0.000 0.858 721 R HN 0.305 nan 8.270 nan 0.000 0.435 722 S N 0.002 115.485 115.700 -0.363 0.000 2.368 722 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 722 S C 2.016 176.591 174.600 -0.043 0.000 1.030 722 S CA 1.343 59.446 58.200 -0.162 0.000 0.999 722 S CB -0.440 62.682 63.200 -0.129 0.000 0.844 722 S HN 0.632 nan 8.310 nan 0.000 0.459 723 G N 1.271 110.030 108.800 -0.069 0.000 2.418 723 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 723 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 723 G C 1.469 176.392 174.900 0.037 0.000 1.158 723 G CA 1.487 46.579 45.100 -0.013 0.000 0.771 723 G HN 0.486 nan 8.290 nan 0.000 0.545 724 T N 0.804 115.399 114.554 0.070 0.000 2.708 724 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 724 T C 1.923 176.780 174.700 0.260 0.000 1.037 724 T CA 1.215 63.417 62.100 0.170 0.000 1.146 724 T CB -0.326 68.725 68.868 0.306 0.000 0.865 724 T HN 0.243 nan 8.240 nan 0.000 0.435 725 F N 1.524 121.623 119.950 0.247 0.000 2.046 725 F HA -0.207 4.319 4.527 -0.000 0.000 0.297 725 F C 2.503 178.383 175.800 0.132 0.000 1.123 725 F CA 1.043 59.283 58.000 0.401 0.000 1.199 725 F CB -0.825 38.347 39.000 0.288 0.000 0.972 725 F HN 0.168 nan 8.300 nan 0.000 0.474 726 C N 0.199 119.471 119.300 -0.046 0.000 2.429 726 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 726 C C 2.664 177.470 174.990 -0.306 0.000 1.262 726 C CA 0.866 59.584 59.018 -0.500 0.000 1.733 726 C CB -1.526 25.775 27.740 -0.731 0.000 2.010 726 C HN 0.675 nan 8.230 nan 0.000 0.483 727 L N 2.058 123.212 121.223 -0.116 0.000 2.012 727 L HA -0.095 4.244 4.340 -0.000 0.000 0.210 727 L C 2.608 179.454 176.870 -0.039 0.000 1.073 727 L CA 2.478 57.295 54.840 -0.038 0.000 0.748 727 L CB -0.969 41.104 42.059 0.023 0.000 0.891 727 L HN 0.277 nan 8.230 nan 0.000 0.431 728 A N -0.691 122.113 122.820 -0.027 0.000 1.865 728 A HA -0.313 4.006 4.320 -0.000 0.000 0.217 728 A C 2.104 179.669 177.584 -0.033 0.000 1.191 728 A CA 2.064 54.095 52.037 -0.010 0.000 0.623 728 A CB -1.213 17.849 19.000 0.104 0.000 0.826 728 A HN 0.614 nan 8.150 nan 0.000 0.444 729 D N -1.140 119.182 120.400 -0.130 0.000 2.092 729 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 729 D C 1.969 178.277 176.300 0.013 0.000 0.994 729 D CA 2.160 56.090 54.000 -0.115 0.000 0.828 729 D CB -0.359 40.306 40.800 -0.226 0.000 0.963 729 D HN 0.340 nan 8.370 nan 0.000 0.450 730 T N -0.936 113.650 114.554 0.054 0.000 2.720 730 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 730 T C 2.173 176.899 174.700 0.043 0.000 1.037 730 T CA 1.391 63.551 62.100 0.100 0.000 1.144 730 T CB -0.597 68.350 68.868 0.132 0.000 0.864 730 T HN 0.310 nan 8.240 nan 0.000 0.444 731 C N 0.709 120.016 119.300 0.010 0.000 2.450 731 C HA 0.162 4.622 4.460 -0.000 0.000 0.279 731 C C 2.664 177.654 174.990 0.000 0.000 1.335 731 C CA 0.085 59.096 59.018 -0.011 0.000 1.749 731 C CB -1.341 26.366 27.740 -0.055 0.000 1.963 731 C HN 0.516 nan 8.230 nan 0.000 0.501 732 L N 0.234 121.469 121.223 0.020 0.000 2.056 732 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 732 L C 2.532 179.433 176.870 0.052 0.000 1.078 732 L CA 1.360 56.233 54.840 0.054 0.000 0.749 732 L CB -0.466 41.649 42.059 0.094 0.000 0.901 732 L HN 0.381 nan 8.230 nan 0.000 0.433 733 L N -0.641 120.607 121.223 0.041 0.000 2.046 733 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 733 L C 2.443 179.326 176.870 0.021 0.000 1.077 733 L CA 1.252 56.110 54.840 0.031 0.000 0.747 733 L CB -0.462 41.612 42.059 0.025 0.000 0.896 733 L HN 0.281 nan 8.230 nan 0.000 0.432 734 L N -1.129 120.104 121.223 0.017 0.000 2.201 734 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 734 L C 2.584 179.454 176.870 0.000 0.000 1.105 734 L CA 1.011 55.855 54.840 0.007 0.000 0.775 734 L CB -0.349 41.712 42.059 0.004 0.000 0.913 734 L HN 0.340 nan 8.230 nan 0.000 0.440 735 M N -0.833 118.769 119.600 0.003 0.000 2.254 735 M HA -0.149 4.331 4.480 -0.000 0.000 0.265 735 M C 1.544 177.860 176.300 0.028 0.000 1.066 735 M CA 1.278 56.576 55.300 -0.003 0.000 1.123 735 M CB -0.385 32.216 32.600 0.001 0.000 1.388 735 M HN 0.132 nan 8.290 nan 0.000 0.425 736 D N 0.573 120.996 120.400 0.038 0.000 2.323 736 D HA -0.080 4.560 4.640 -0.000 0.000 0.209 736 D C 1.826 178.138 176.300 0.019 0.000 0.973 736 D CA 0.908 54.931 54.000 0.038 0.000 0.874 736 D CB 0.213 41.033 40.800 0.033 0.000 0.930 736 D HN 0.217 nan 8.370 nan 0.000 0.521 737 K N -0.497 119.910 120.400 0.012 0.000 2.284 737 K HA 0.097 4.417 4.320 -0.000 0.000 0.198 737 K C 0.345 176.947 176.600 0.003 0.000 1.048 737 K CA -0.041 56.248 56.287 0.005 0.000 0.987 737 K CB 0.478 32.979 32.500 0.003 0.000 0.800 737 K HN -0.070 nan 8.250 nan 0.000 0.486 738 R N 0.971 121.472 120.500 0.001 0.000 2.404 738 R HA 0.077 4.416 4.340 -0.000 0.000 0.291 738 R C 0.623 176.922 176.300 -0.002 0.000 1.025 738 R CA -0.382 55.716 56.100 -0.003 0.000 0.991 738 R CB 1.342 31.635 30.300 -0.012 0.000 1.053 738 R HN -0.129 nan 8.270 nan 0.000 0.479 739 K N 1.049 121.449 120.400 -0.001 0.000 2.147 739 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 739 K C -0.075 176.523 176.600 -0.002 0.000 1.049 739 K CA 1.552 57.842 56.287 0.004 0.000 0.936 739 K CB -0.011 32.490 32.500 0.003 0.000 0.722 739 K HN 0.447 nan 8.250 nan 0.000 0.446 740 D N -0.538 119.852 120.400 -0.017 0.000 2.479 740 D HA 0.238 4.878 4.640 -0.000 0.000 0.247 740 D C -2.140 174.117 176.300 -0.072 0.000 1.119 740 D CA -2.558 51.419 54.000 -0.038 0.000 0.922 740 D CB 1.320 42.102 40.800 -0.029 0.000 1.014 740 D HN -0.092 nan 8.370 nan 0.000 0.510 741 P HA -0.199 nan 4.420 nan 0.000 0.216 741 P C 1.334 178.517 177.300 -0.194 0.000 1.153 741 P CA 1.249 64.242 63.100 -0.179 0.000 0.858 741 P CB 0.087 31.582 31.700 -0.342 0.000 0.789 742 S N -0.770 114.802 115.700 -0.214 0.000 2.493 742 S HA -0.137 4.333 4.470 -0.000 0.000 0.243 742 S C 1.865 176.417 174.600 -0.080 0.000 0.991 742 S CA 1.327 59.436 58.200 -0.152 0.000 0.957 742 S CB -1.547 61.578 63.200 -0.125 0.000 0.756 742 S HN 0.281 nan 8.310 nan 0.000 0.521 743 S N 0.407 116.066 115.700 -0.068 0.000 2.561 743 S HA 0.157 4.627 4.470 -0.000 0.000 0.225 743 S C 0.503 175.084 174.600 -0.032 0.000 0.977 743 S CA -0.208 57.969 58.200 -0.037 0.000 0.926 743 S CB -0.559 62.624 63.200 -0.028 0.000 0.769 743 S HN 0.301 nan 8.310 nan 0.000 0.533 744 V N 3.407 123.290 119.914 -0.051 0.000 2.415 744 V HA 0.217 4.337 4.120 -0.000 0.000 0.267 744 V C 0.013 176.079 176.094 -0.046 0.000 1.042 744 V CA -0.262 62.010 62.300 -0.046 0.000 1.000 744 V CB 0.633 32.418 31.823 -0.064 0.000 1.015 744 V HN 0.351 nan 8.190 nan 0.000 0.478 745 D N 5.040 125.429 120.400 -0.018 0.000 2.456 745 D HA 0.275 4.915 4.640 -0.000 0.000 0.219 745 D C 1.125 177.422 176.300 -0.005 0.000 1.126 745 D CA -0.230 53.772 54.000 0.004 0.000 0.890 745 D CB 0.882 41.702 40.800 0.033 0.000 1.025 745 D HN 0.463 nan 8.370 nan 0.000 0.511 746 I N 2.744 123.262 120.570 -0.087 0.000 2.248 746 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 746 I C 2.208 178.363 176.117 0.064 0.000 1.107 746 I CA 1.034 62.267 61.300 -0.112 0.000 1.373 746 I CB 0.001 37.705 38.000 -0.493 0.000 1.055 746 I HN 0.290 nan 8.210 nan 0.000 0.418 747 K N 0.849 121.342 120.400 0.156 0.000 2.026 747 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 747 K C 2.206 178.882 176.600 0.127 0.000 1.048 747 K CA 1.492 57.893 56.287 0.191 0.000 0.929 747 K CB -0.202 32.412 32.500 0.190 0.000 0.713 747 K HN 0.215 nan 8.250 nan 0.000 0.439 748 K N 1.038 121.495 120.400 0.095 0.000 2.097 748 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 748 K C 1.909 178.562 176.600 0.089 0.000 1.050 748 K CA 0.892 57.227 56.287 0.080 0.000 0.938 748 K CB 0.158 32.694 32.500 0.061 0.000 0.718 748 K HN -0.076 nan 8.250 nan 0.000 0.442 749 V N 1.506 121.468 119.914 0.079 0.000 2.427 749 V HA -0.223 3.896 4.120 -0.000 0.000 0.248 749 V C 2.212 178.375 176.094 0.115 0.000 1.051 749 V CA 1.267 63.619 62.300 0.087 0.000 1.048 749 V CB -0.428 31.427 31.823 0.053 0.000 0.666 749 V HN 0.339 nan 8.190 nan 0.000 0.456 750 L N -0.275 121.019 121.223 0.119 0.000 2.046 750 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 750 L C 2.196 179.156 176.870 0.149 0.000 1.077 750 L CA 1.814 56.739 54.840 0.140 0.000 0.747 750 L CB -0.636 41.523 42.059 0.167 0.000 0.896 750 L HN 0.191 nan 8.230 nan 0.000 0.432 751 L N -0.649 120.653 121.223 0.132 0.000 2.042 751 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 751 L C 2.591 179.551 176.870 0.152 0.000 1.076 751 L CA 1.568 56.480 54.840 0.120 0.000 0.749 751 L CB -0.500 41.613 42.059 0.089 0.000 0.893 751 L HN 0.352 nan 8.230 nan 0.000 0.432 752 E N 0.364 120.664 120.200 0.167 0.000 2.058 752 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 752 E C 2.215 179.031 176.600 0.360 0.000 0.997 752 E CA 1.696 58.233 56.400 0.229 0.000 0.801 752 E CB -0.149 29.683 29.700 0.220 0.000 0.746 752 E HN 0.322 nan 8.360 nan 0.000 0.450 753 M N -0.322 119.471 119.600 0.322 0.000 2.159 753 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 753 M C 2.224 178.769 176.300 0.410 0.000 1.063 753 M CA 1.385 56.918 55.300 0.388 0.000 1.110 753 M CB -0.272 32.459 32.600 0.217 0.000 1.374 753 M HN 0.022 nan 8.290 nan 0.000 0.411 754 R N 0.473 121.148 120.500 0.292 0.000 2.328 754 R HA -0.077 4.263 4.340 -0.000 0.000 0.207 754 R C 1.679 178.220 176.300 0.401 0.000 1.056 754 R CA 0.696 56.973 56.100 0.294 0.000 1.016 754 R CB -0.114 30.306 30.300 0.200 0.000 0.872 754 R HN 0.423 nan 8.270 nan 0.000 0.471 755 K N -0.738 119.853 120.400 0.318 0.000 2.296 755 K HA -0.021 4.299 4.320 -0.000 0.000 0.200 755 K C 0.932 177.679 176.600 0.245 0.000 1.048 755 K CA 0.896 57.321 56.287 0.228 0.000 0.966 755 K CB 0.227 32.662 32.500 -0.108 0.000 0.754 755 K HN 0.123 nan 8.250 nan 0.000 0.466 756 F N 0.154 120.394 119.950 0.483 0.000 2.582 756 F HA 0.210 4.737 4.527 -0.000 0.000 0.290 756 F C 0.793 176.726 175.800 0.221 0.000 1.115 756 F CA -0.197 58.019 58.000 0.359 0.000 1.445 756 F CB 0.575 39.696 39.000 0.202 0.000 1.126 756 F HN -0.218 nan 8.300 nan 0.000 0.574 757 R N 0.968 121.647 120.500 0.299 0.000 2.561 757 R HA 0.385 4.724 4.340 -0.000 0.000 0.266 757 R C -0.815 175.412 176.300 -0.122 0.000 1.091 757 R CA -0.730 55.271 56.100 -0.165 0.000 0.927 757 R CB 1.458 31.723 30.300 -0.057 0.000 1.240 757 R HN 0.097 nan 8.270 nan 0.000 0.449 758 M N 1.780 121.130 119.600 -0.416 0.000 2.232 758 M HA 0.365 4.845 4.480 -0.000 0.000 0.321 758 M C 0.975 177.263 176.300 -0.020 0.000 1.101 758 M CA 1.145 56.394 55.300 -0.086 0.000 1.181 758 M CB 0.588 33.117 32.600 -0.119 0.000 1.432 758 M HN 0.800 nan 8.290 nan 0.000 0.457 759 G N 1.269 110.092 108.800 0.038 0.000 2.212 759 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.267 759 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.267 759 G C -0.241 174.694 174.900 0.058 0.000 1.002 759 G CA -0.102 45.024 45.100 0.043 0.000 0.729 759 G HN 0.638 nan 8.290 nan 0.000 0.517 760 L N 0.623 121.888 121.223 0.069 0.000 2.615 760 L HA 0.393 4.733 4.340 -0.000 0.000 0.271 760 L C 1.350 178.292 176.870 0.119 0.000 1.183 760 L CA 0.490 55.372 54.840 0.069 0.000 0.933 760 L CB -0.407 41.704 42.059 0.087 0.000 1.199 760 L HN 0.444 nan 8.230 nan 0.000 0.487 761 I N 3.691 124.307 120.570 0.078 0.000 7.870 761 I HA -0.242 3.928 4.170 -0.000 0.000 0.126 761 I C 0.617 176.836 176.117 0.169 0.000 1.847 761 I CA -0.011 61.348 61.300 0.099 0.000 2.037 761 I CB -0.171 37.932 38.000 0.172 0.000 3.728 761 I HN 0.663 nan 8.210 nan 0.000 0.169 762 Q N 2.897 122.720 119.800 0.039 0.000 2.408 762 Q HA 0.130 4.470 4.340 -0.000 0.000 0.205 762 Q C 0.831 176.880 176.000 0.082 0.000 0.919 762 Q CA 1.340 57.221 55.803 0.129 0.000 0.932 762 Q CB 0.818 29.548 28.738 -0.013 0.000 1.058 762 Q HN 0.862 nan 8.270 nan 0.000 0.517 763 T N -5.502 108.890 114.554 -0.271 0.000 2.883 763 T HA 0.648 4.997 4.350 -0.000 0.000 0.301 763 T C 0.723 174.909 174.700 -0.857 0.000 1.158 763 T CA -0.198 61.651 62.100 -0.417 0.000 1.007 763 T CB 1.574 70.388 68.868 -0.090 0.000 1.186 763 T HN -0.115 nan 8.240 nan 0.000 0.499 764 A N 0.654 123.080 122.820 -0.657 0.000 1.972 764 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 764 A C 1.857 179.287 177.584 -0.258 0.000 1.169 764 A CA 2.102 53.907 52.037 -0.387 0.000 0.635 764 A CB -1.169 17.832 19.000 0.001 0.000 0.810 764 A HN 0.940 nan 8.150 nan 0.000 0.446 765 D N -0.869 119.398 120.400 -0.222 0.000 2.224 765 D HA -0.090 4.550 4.640 -0.000 0.000 0.205 765 D C 2.125 178.315 176.300 -0.182 0.000 0.965 765 D CA 1.024 54.894 54.000 -0.216 0.000 0.852 765 D CB -0.107 40.615 40.800 -0.131 0.000 0.947 765 D HN 0.582 nan 8.370 nan 0.000 0.494 766 Q N -0.647 119.059 119.800 -0.158 0.000 2.172 766 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 766 Q C 1.952 177.934 176.000 -0.029 0.000 0.964 766 Q CA 0.478 56.245 55.803 -0.060 0.000 0.855 766 Q CB 0.076 28.790 28.738 -0.040 0.000 0.918 766 Q HN 0.283 nan 8.270 nan 0.000 0.444 767 L N 0.883 122.044 121.223 -0.103 0.000 2.072 767 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 767 L C 2.375 179.194 176.870 -0.085 0.000 1.079 767 L CA 1.675 56.541 54.840 0.043 0.000 0.752 767 L CB -0.361 41.795 42.059 0.161 0.000 0.906 767 L HN 0.015 nan 8.230 nan 0.000 0.436 768 R N -1.306 118.870 120.500 -0.540 0.000 2.073 768 R HA -0.252 4.088 4.340 -0.000 0.000 0.234 768 R C 2.379 178.448 176.300 -0.386 0.000 1.134 768 R CA 2.014 57.394 56.100 -1.200 0.000 0.952 768 R CB -0.694 28.633 30.300 -1.621 0.000 0.850 768 R HN 0.413 nan 8.270 nan 0.000 0.433 769 F N 1.354 121.096 119.950 -0.346 0.000 2.126 769 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 769 F C 2.239 177.897 175.800 -0.238 0.000 1.096 769 F CA 1.948 59.778 58.000 -0.283 0.000 1.255 769 F CB -0.276 38.516 39.000 -0.347 0.000 0.997 769 F HN 0.008 nan 8.300 nan 0.000 0.479 770 S N -0.497 115.177 115.700 -0.043 0.000 2.359 770 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 770 S C 1.803 176.353 174.600 -0.083 0.000 1.035 770 S CA 1.705 59.860 58.200 -0.075 0.000 1.018 770 S CB -0.811 62.431 63.200 0.070 0.000 0.876 770 S HN 0.526 nan 8.310 nan 0.000 0.448 771 Y N 1.368 121.612 120.300 -0.094 0.000 2.114 771 Y HA -0.111 4.439 4.550 -0.000 0.000 0.284 771 Y C 2.344 178.135 175.900 -0.183 0.000 1.143 771 Y CA 1.085 59.205 58.100 0.034 0.000 1.135 771 Y CB -0.345 38.357 38.460 0.403 0.000 0.980 771 Y HN 0.144 nan 8.280 nan 0.000 0.499 772 L N -0.757 120.352 121.223 -0.190 0.000 1.990 772 L HA -0.345 3.995 4.340 -0.000 0.000 0.213 772 L C 2.676 179.261 176.870 -0.476 0.000 1.072 772 L CA 1.353 55.879 54.840 -0.523 0.000 0.755 772 L CB -0.761 40.955 42.059 -0.573 0.000 0.889 772 L HN 0.318 nan 8.230 nan 0.000 0.432 773 A N -0.762 121.676 122.820 -0.636 0.000 1.883 773 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 773 A C 2.227 179.693 177.584 -0.197 0.000 1.186 773 A CA 2.044 53.786 52.037 -0.492 0.000 0.624 773 A CB -0.908 17.701 19.000 -0.652 0.000 0.822 773 A HN 0.259 nan 8.150 nan 0.000 0.444 774 V N 0.121 119.936 119.914 -0.165 0.000 2.343 774 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 774 V C 2.434 178.517 176.094 -0.018 0.000 1.051 774 V CA 2.015 64.274 62.300 -0.067 0.000 1.036 774 V CB -0.666 31.094 31.823 -0.105 0.000 0.654 774 V HN 0.564 nan 8.190 nan 0.000 0.451 775 I N -0.288 120.248 120.570 -0.057 0.000 2.179 775 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 775 I C 2.592 178.750 176.117 0.069 0.000 1.088 775 I CA 1.636 62.943 61.300 0.011 0.000 1.357 775 I CB -0.365 37.596 38.000 -0.065 0.000 1.051 775 I HN 0.388 nan 8.210 nan 0.000 0.409 776 E N 0.613 120.797 120.200 -0.028 0.000 2.107 776 E HA -0.123 4.226 4.350 -0.000 0.000 0.191 776 E C 2.297 178.965 176.600 0.114 0.000 0.982 776 E CA 1.136 57.543 56.400 0.011 0.000 0.809 776 E CB -0.280 29.375 29.700 -0.076 0.000 0.756 776 E HN 0.576 nan 8.360 nan 0.000 0.459 777 G N 1.386 110.258 108.800 0.120 0.000 2.408 777 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 777 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 777 G C 1.701 176.790 174.900 0.315 0.000 1.150 777 G CA 0.813 46.079 45.100 0.277 0.000 0.776 777 G HN 0.322 nan 8.290 nan 0.000 0.542 778 A N 0.626 123.596 122.820 0.250 0.000 1.969 778 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 778 A C 2.293 180.037 177.584 0.265 0.000 1.169 778 A CA 1.729 53.954 52.037 0.313 0.000 0.635 778 A CB -0.254 18.980 19.000 0.391 0.000 0.810 778 A HN 0.351 nan 8.150 nan 0.000 0.445 779 K N -1.651 118.848 120.400 0.165 0.000 2.097 779 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 779 K C 1.756 178.322 176.600 -0.056 0.000 1.050 779 K CA 1.384 57.586 56.287 -0.142 0.000 0.938 779 K CB -0.293 32.163 32.500 -0.074 0.000 0.718 779 K HN 0.513 nan 8.250 nan 0.000 0.442 780 F N 1.850 121.779 119.950 -0.034 0.000 2.186 780 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 780 F C 1.823 177.572 175.800 -0.086 0.000 1.090 780 F CA 1.109 59.089 58.000 -0.035 0.000 1.307 780 F CB -0.012 39.023 39.000 0.058 0.000 1.019 780 F HN -0.117 nan 8.300 nan 0.000 0.489 781 I N -0.784 119.749 120.570 -0.061 0.000 2.277 781 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 781 I C 1.954 177.962 176.117 -0.182 0.000 1.094 781 I CA 1.004 62.198 61.300 -0.177 0.000 1.393 781 I CB -0.377 37.608 38.000 -0.024 0.000 1.078 781 I HN 0.103 nan 8.210 nan 0.000 0.417 782 M N 0.783 120.314 119.600 -0.116 0.000 2.419 782 M HA 0.085 4.565 4.480 -0.000 0.000 0.264 782 M C 1.326 177.493 176.300 -0.221 0.000 1.082 782 M CA 0.299 55.524 55.300 -0.126 0.000 1.119 782 M CB -0.845 31.713 32.600 -0.069 0.000 1.398 782 M HN 0.164 nan 8.290 nan 0.000 0.453 783 G N -0.688 107.945 108.800 -0.279 0.000 2.683 783 G HA2 0.095 4.055 3.960 -0.000 0.000 0.260 783 G HA3 0.095 4.055 3.960 -0.000 0.000 0.260 783 G C -0.721 174.025 174.900 -0.255 0.000 1.238 783 G CA -0.511 44.427 45.100 -0.270 0.000 0.934 783 G HN 0.204 nan 8.290 nan 0.000 0.534 784 D N -0.464 119.812 120.400 -0.206 0.000 2.316 784 D HA 0.362 5.002 4.640 -0.000 0.000 0.245 784 D C 1.000 177.176 176.300 -0.208 0.000 1.171 784 D CA -0.257 53.637 54.000 -0.178 0.000 0.856 784 D CB 0.915 41.644 40.800 -0.118 0.000 1.090 784 D HN 0.336 nan 8.370 nan 0.000 0.476 785 S N 0.000 115.562 115.700 -0.230 0.000 2.498 785 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 785 S CA 0.000 58.062 58.200 -0.230 0.000 1.107 785 S CB 0.000 63.045 63.200 -0.258 0.000 0.593 785 S HN 0.000 nan 8.310 nan 0.000 0.517