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 1ejo_1_H DATA FIRST_RESID 2501 DATA SEQUENCE QMLVESGGDL VKPGGSLKLS CAASGFTFSS YTMSWVRQTP EKRLEWVATI DATA SEQUENCE SSGGAYTYYP DSVKGRFTIS DDNAESTLYL QMSSLRSEDT AMYYCVRRAF DATA SEQUENCE DSDVGFASWG HRTLVTVSAA KTTAPSVYPL APVCGXXXXX SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST KVDKKIEPR 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 2501 Q HA 0.000 nan 4.340 nan 0.000 0.214 2501 Q C 0.000 175.980 176.000 -0.033 0.000 1.003 2501 Q CA 0.000 55.632 55.803 -0.285 0.000 1.022 2501 Q CB 0.000 28.602 28.738 -0.227 0.000 1.108 2502 M N 2.332 121.931 119.600 -0.002 0.000 2.846 2502 M HA 0.122 5.017 4.480 0.692 0.000 0.095 2502 M C -2.285 174.041 176.300 0.044 0.000 0.854 2502 M CA -0.004 55.302 55.300 0.010 0.000 0.638 2502 M CB -0.469 32.140 32.600 0.015 0.000 2.769 2502 M HN 0.694 nan 8.290 nan 0.000 0.244 2503 L N 4.648 125.882 121.223 0.019 0.000 2.294 2503 L HA 0.674 5.429 4.340 0.692 0.000 0.283 2503 L C -0.387 176.485 176.870 0.003 0.000 1.015 2503 L CA -0.932 53.918 54.840 0.016 0.000 0.831 2503 L CB 1.734 43.799 42.059 0.011 0.000 1.217 2503 L HN 0.326 nan 8.230 nan 0.000 0.420 2504 V N 3.663 123.568 119.914 -0.015 0.000 2.294 2504 V HA 0.223 4.758 4.120 0.692 0.000 0.272 2504 V C 0.195 176.297 176.094 0.013 0.000 1.027 2504 V CA -0.693 61.606 62.300 -0.001 0.000 0.823 2504 V CB 1.040 32.852 31.823 -0.019 0.000 1.030 2504 V HN 0.700 nan 8.190 nan 0.000 0.457 2505 E N 4.105 124.342 120.200 0.063 0.000 2.277 2505 E HA 0.674 5.439 4.350 0.692 0.000 0.274 2505 E C -0.372 176.290 176.600 0.104 0.000 1.022 2505 E CA -0.444 56.033 56.400 0.128 0.000 0.853 2505 E CB 2.062 31.915 29.700 0.254 0.000 1.086 2505 E HN 0.570 nan 8.360 nan 0.000 0.397 2506 S N -0.433 115.329 115.700 0.102 0.000 2.638 2506 S HA 0.747 5.632 4.470 0.692 0.000 0.274 2506 S C 0.550 175.168 174.600 0.030 0.000 1.157 2506 S CA -0.342 57.887 58.200 0.049 0.000 0.826 2506 S CB 1.531 64.747 63.200 0.027 0.000 1.139 2506 S HN 1.130 nan 8.310 nan 0.000 0.474 2507 G N -0.365 108.428 108.800 -0.011 0.000 2.211 2507 G HA2 0.058 4.433 3.960 0.692 0.000 0.201 2507 G HA3 0.058 4.433 3.960 0.692 0.000 0.201 2507 G C 0.560 175.407 174.900 -0.089 0.000 0.997 2507 G CA -0.122 44.949 45.100 -0.050 0.000 0.652 2507 G HN 1.552 nan 8.290 nan 0.000 0.500 2508 G N 0.145 108.901 108.800 -0.073 0.000 2.340 2508 G HA2 0.486 4.861 3.960 0.692 0.000 0.245 2508 G HA3 0.486 4.861 3.960 0.692 0.000 0.245 2508 G C -0.391 174.461 174.900 -0.081 0.000 1.294 2508 G CA 1.221 46.270 45.100 -0.085 0.000 0.896 2508 G HN 0.566 nan 8.290 nan 0.000 0.522 2509 D N 0.232 120.579 120.400 -0.089 0.000 2.671 2509 D HA 0.283 5.338 4.640 0.692 0.000 0.273 2509 D C -1.169 175.092 176.300 -0.064 0.000 1.264 2509 D CA -0.741 53.213 54.000 -0.078 0.000 0.788 2509 D CB 1.226 41.981 40.800 -0.074 0.000 1.324 2509 D HN 0.348 nan 8.370 nan 0.000 0.424 2510 L N 1.856 123.050 121.223 -0.049 0.000 2.313 2510 L HA 0.628 5.383 4.340 0.692 0.000 0.282 2510 L C -1.313 175.559 176.870 0.005 0.000 1.092 2510 L CA 0.032 54.864 54.840 -0.014 0.000 0.831 2510 L CB 0.636 42.698 42.059 0.005 0.000 1.159 2510 L HN 0.242 nan 8.230 nan 0.000 0.442 2511 V N 4.478 124.400 119.914 0.013 0.000 2.769 2511 V HA 0.492 5.027 4.120 0.692 0.000 0.312 2511 V C 0.003 176.119 176.094 0.037 0.000 1.061 2511 V CA -1.154 61.150 62.300 0.007 0.000 0.931 2511 V CB 1.874 33.678 31.823 -0.031 0.000 1.010 2511 V HN 0.649 nan 8.190 nan 0.000 0.433 2512 K N 2.615 123.033 120.400 0.030 0.000 2.237 2512 K HA 0.369 5.103 4.320 0.692 0.000 0.270 2512 K C -2.571 174.048 176.600 0.031 0.000 1.015 2512 K CA -1.450 54.859 56.287 0.038 0.000 0.949 2512 K CB 0.555 33.071 32.500 0.027 0.000 0.976 2512 K HN 0.400 nan 8.250 nan 0.000 0.472 2513 P HA -0.055 nan 4.420 nan 0.000 0.263 2513 P C 0.392 177.706 177.300 0.023 0.000 1.195 2513 P CA 0.921 64.042 63.100 0.036 0.000 0.762 2513 P CB 0.519 32.240 31.700 0.036 0.000 0.799 2514 G N 1.980 110.794 108.800 0.024 0.000 2.175 2514 G HA2 -0.147 4.228 3.960 0.692 0.000 0.244 2514 G HA3 -0.147 4.228 3.960 0.692 0.000 0.244 2514 G C 0.609 175.511 174.900 0.002 0.000 0.982 2514 G CA -0.218 44.890 45.100 0.015 0.000 0.641 2514 G HN 0.867 nan 8.290 nan 0.000 0.527 2515 G N -0.566 108.232 108.800 -0.003 0.000 2.543 2515 G HA2 0.608 4.983 3.960 0.692 0.000 0.290 2515 G HA3 0.608 4.983 3.960 0.692 0.000 0.290 2515 G C -0.081 174.792 174.900 -0.045 0.000 1.310 2515 G CA 0.670 45.757 45.100 -0.022 0.000 1.025 2515 G HN 0.896 nan 8.290 nan 0.000 0.502 2516 S N -1.610 114.050 115.700 -0.068 0.000 2.566 2516 S HA 0.721 5.606 4.470 0.692 0.000 0.298 2516 S C -1.413 173.106 174.600 -0.136 0.000 1.083 2516 S CA -0.431 57.705 58.200 -0.107 0.000 0.978 2516 S CB 1.470 64.614 63.200 -0.095 0.000 1.073 2516 S HN 0.628 nan 8.310 nan 0.000 0.491 2517 L N 2.912 124.014 121.223 -0.201 0.000 2.549 2517 L HA 0.582 5.337 4.340 0.692 0.000 0.259 2517 L C -1.302 175.399 176.870 -0.281 0.000 0.934 2517 L CA -0.267 54.441 54.840 -0.219 0.000 0.865 2517 L CB 1.935 43.852 42.059 -0.236 0.000 1.352 2517 L HN 0.629 nan 8.230 nan 0.000 0.410 2518 K N 4.345 124.613 120.400 -0.219 0.000 2.244 2518 K HA 0.756 5.491 4.320 0.692 0.000 0.260 2518 K C -1.591 174.903 176.600 -0.176 0.000 0.951 2518 K CA -0.583 55.579 56.287 -0.208 0.000 0.826 2518 K CB 1.185 33.603 32.500 -0.136 0.000 1.108 2518 K HN 0.683 nan 8.250 nan 0.000 0.433 2519 L N 2.002 123.092 121.223 -0.222 0.000 2.331 2519 L HA 0.490 5.244 4.340 0.692 0.000 0.275 2519 L C -0.238 176.709 176.870 0.129 0.000 1.022 2519 L CA -0.789 53.955 54.840 -0.161 0.000 0.812 2519 L CB 2.061 43.811 42.059 -0.516 0.000 1.257 2519 L HN 0.635 nan 8.230 nan 0.000 0.435 2520 S N 0.151 115.971 115.700 0.201 0.000 2.634 2520 S HA 0.599 5.484 4.470 0.692 0.000 0.296 2520 S C -1.352 173.356 174.600 0.180 0.000 1.104 2520 S CA -0.567 57.742 58.200 0.182 0.000 0.920 2520 S CB 2.236 65.510 63.200 0.123 0.000 1.111 2520 S HN 0.705 nan 8.310 nan 0.000 0.493 2521 C N 2.411 121.695 119.300 -0.026 0.000 2.727 2521 C HA 0.748 5.623 4.460 0.692 0.000 0.369 2521 C C -0.268 174.590 174.990 -0.220 0.000 1.067 2521 C CA -0.483 58.487 59.018 -0.080 0.000 1.273 2521 C CB -0.773 26.876 27.740 -0.152 0.000 1.778 2521 C HN 0.984 nan 8.230 nan 0.000 0.467 2522 A N 4.653 127.374 122.820 -0.165 0.000 2.347 2522 A HA 0.709 5.444 4.320 0.692 0.000 0.287 2522 A C 0.401 177.866 177.584 -0.198 0.000 1.199 2522 A CA 0.316 52.229 52.037 -0.207 0.000 0.851 2522 A CB 0.267 19.190 19.000 -0.128 0.000 1.118 2522 A HN 1.883 nan 8.150 nan 0.000 0.525 2523 A N 3.286 125.903 122.820 -0.338 0.000 2.260 2523 A HA 0.702 5.437 4.320 0.692 0.000 0.314 2523 A C 0.313 177.748 177.584 -0.249 0.000 1.257 2523 A CA 0.072 51.967 52.037 -0.236 0.000 0.871 2523 A CB 0.301 19.035 19.000 -0.443 0.000 1.166 2523 A HN 1.748 nan 8.150 nan 0.000 0.522 2524 S N 1.203 116.873 115.700 -0.051 0.000 2.549 2524 S HA 0.798 5.683 4.470 0.692 0.000 0.280 2524 S C 0.515 175.171 174.600 0.094 0.000 1.109 2524 S CA 0.065 58.235 58.200 -0.051 0.000 0.905 2524 S CB 1.525 64.699 63.200 -0.043 0.000 1.081 2524 S HN 2.489 nan 8.310 nan 0.000 0.477 2525 G N 0.843 109.677 108.800 0.056 0.000 2.254 2525 G HA2 -0.127 4.248 3.960 0.692 0.000 0.225 2525 G HA3 -0.127 4.248 3.960 0.692 0.000 0.225 2525 G C -0.183 174.842 174.900 0.209 0.000 1.003 2525 G CA 0.186 45.361 45.100 0.126 0.000 0.622 2525 G HN 1.733 nan 8.290 nan 0.000 0.507 2526 F N -0.727 119.214 119.950 -0.015 0.000 2.640 2526 F HA 0.781 5.725 4.527 0.695 0.000 0.324 2526 F C 0.175 176.033 175.800 0.097 0.000 1.077 2526 F CA -0.725 57.274 58.000 -0.001 0.000 0.965 2526 F CB 0.972 39.892 39.000 -0.133 0.000 1.351 2526 F HN -0.080 nan 8.300 nan 0.000 0.487 2527 T N 3.150 117.823 114.554 0.197 0.000 3.474 2527 T HA 0.047 4.812 4.350 0.692 0.000 0.270 2527 T C 0.734 175.570 174.700 0.226 0.000 1.079 2527 T CA 0.012 62.205 62.100 0.155 0.000 1.110 2527 T CB -0.814 68.181 68.868 0.212 0.000 1.087 2527 T HN 0.595 nan 8.240 nan 0.000 0.784 2528 F N 3.396 123.123 119.950 -0.372 0.000 2.087 2528 F HA -0.278 4.660 4.527 0.685 0.000 0.299 2528 F C 2.521 178.389 175.800 0.113 0.000 1.100 2528 F CA 2.220 60.047 58.000 -0.289 0.000 1.226 2528 F CB -0.561 38.173 39.000 -0.442 0.000 0.983 2528 F HN 0.546 nan 8.300 nan 0.000 0.479 2529 S N -1.299 114.438 115.700 0.062 0.000 2.420 2529 S HA -0.207 4.678 4.470 0.692 0.000 0.237 2529 S C 1.898 176.487 174.600 -0.018 0.000 1.023 2529 S CA 1.538 59.733 58.200 -0.008 0.000 0.991 2529 S CB -0.929 62.314 63.200 0.072 0.000 0.792 2529 S HN 0.391 nan 8.310 nan 0.000 0.488 2530 S N -0.113 115.626 115.700 0.065 0.000 2.548 2530 S HA 0.313 5.198 4.470 0.692 0.000 0.215 2530 S C -0.430 174.122 174.600 -0.080 0.000 0.976 2530 S CA -0.318 57.893 58.200 0.019 0.000 0.908 2530 S CB -0.129 63.125 63.200 0.090 0.000 0.781 2530 S HN 0.602 nan 8.310 nan 0.000 0.519 2531 Y N 1.561 121.911 120.300 0.084 0.000 2.360 2531 Y HA 0.393 5.357 4.550 0.690 0.000 0.337 2531 Y C 0.795 176.665 175.900 -0.051 0.000 1.039 2531 Y CA -0.802 57.357 58.100 0.099 0.000 1.109 2531 Y CB 0.734 39.324 38.460 0.217 0.000 1.201 2531 Y HN -0.194 nan 8.280 nan 0.000 0.458 2532 T N 5.418 120.054 114.554 0.136 0.000 2.884 2532 T HA 0.323 5.088 4.350 0.692 0.000 0.298 2532 T C 0.018 174.781 174.700 0.105 0.000 0.998 2532 T CA -0.299 61.849 62.100 0.080 0.000 1.124 2532 T CB 0.078 68.982 68.868 0.060 0.000 0.931 2532 T HN 0.335 nan 8.240 nan 0.000 0.531 2533 M N 1.857 121.508 119.600 0.085 0.000 2.777 2533 M HA 0.645 5.540 4.480 0.692 0.000 0.307 2533 M C -0.092 176.274 176.300 0.109 0.000 1.228 2533 M CA -0.806 54.540 55.300 0.076 0.000 0.871 2533 M CB 1.937 34.574 32.600 0.062 0.000 1.721 2533 M HN 0.506 nan 8.290 nan 0.000 0.487 2534 S N -0.773 114.939 115.700 0.019 0.000 2.596 2534 S HA 0.656 5.541 4.470 0.692 0.000 0.270 2534 S C -2.148 172.373 174.600 -0.132 0.000 1.155 2534 S CA -0.765 57.495 58.200 0.100 0.000 0.827 2534 S CB 1.710 65.079 63.200 0.282 0.000 1.130 2534 S HN 0.645 nan 8.310 nan 0.000 0.467 2535 W N 1.305 122.637 121.300 0.053 0.000 2.538 2535 W HA 0.687 5.747 4.660 0.667 0.000 0.322 2535 W C -1.186 175.309 176.519 -0.039 0.000 1.028 2535 W CA -0.485 56.882 57.345 0.037 0.000 1.228 2535 W CB 1.599 31.137 29.460 0.131 0.000 1.356 2535 W HN 0.371 nan 8.180 nan 0.000 0.452 2536 V N 4.844 124.862 119.914 0.174 0.000 2.588 2536 V HA 0.570 5.105 4.120 0.692 0.000 0.304 2536 V C -0.089 176.147 176.094 0.236 0.000 1.042 2536 V CA -1.186 61.159 62.300 0.075 0.000 0.877 2536 V CB 1.617 33.256 31.823 -0.307 0.000 0.996 2536 V HN 0.594 nan 8.190 nan 0.000 0.425 2537 R N 3.346 123.895 120.500 0.082 0.000 2.856 2537 R HA 0.826 5.581 4.340 0.692 0.000 0.258 2537 R C -0.912 175.430 176.300 0.070 0.000 1.066 2537 R CA -0.945 55.095 56.100 -0.100 0.000 1.045 2537 R CB 2.110 31.972 30.300 -0.729 0.000 1.178 2537 R HN 0.627 nan 8.270 nan 0.000 0.499 2538 Q N 1.583 121.421 119.800 0.063 0.000 2.294 2538 Q HA 0.198 4.953 4.340 0.692 0.000 0.264 2538 Q C -0.967 175.064 176.000 0.050 0.000 0.992 2538 Q CA -0.608 55.262 55.803 0.112 0.000 0.747 2538 Q CB 1.961 30.836 28.738 0.227 0.000 1.262 2538 Q HN 0.861 nan 8.270 nan 0.000 0.452 2539 T N 0.822 115.400 114.554 0.041 0.000 2.734 2539 T HA 0.186 4.951 4.350 0.692 0.000 0.314 2539 T C -1.779 172.957 174.700 0.059 0.000 1.057 2539 T CA -0.939 61.189 62.100 0.047 0.000 1.047 2539 T CB 0.370 69.269 68.868 0.051 0.000 0.991 2539 T HN 0.431 nan 8.240 nan 0.000 0.540 2540 P HA -0.014 nan 4.420 nan 0.000 0.221 2540 P C 0.787 178.127 177.300 0.066 0.000 1.145 2540 P CA 0.875 64.019 63.100 0.072 0.000 0.795 2540 P CB -0.048 31.708 31.700 0.094 0.000 0.775 2541 E N -0.482 119.755 120.200 0.061 0.000 2.494 2541 E HA 0.005 4.770 4.350 0.692 0.000 0.193 2541 E C 0.404 177.033 176.600 0.047 0.000 1.074 2541 E CA 0.119 56.551 56.400 0.054 0.000 0.867 2541 E CB -0.359 29.371 29.700 0.051 0.000 0.924 2541 E HN -0.028 nan 8.360 nan 0.000 0.502 2542 K N -0.208 120.222 120.400 0.049 0.000 3.391 2542 K HA -0.234 4.501 4.320 0.692 0.000 0.307 2542 K C -0.100 176.526 176.600 0.044 0.000 1.304 2542 K CA 0.424 56.737 56.287 0.043 0.000 0.904 2542 K CB -1.564 30.954 32.500 0.029 0.000 1.293 2542 K HN 0.243 nan 8.250 nan 0.000 0.470 2543 R N 1.348 121.879 120.500 0.052 0.000 2.267 2543 R HA 0.278 5.033 4.340 0.692 0.000 0.319 2543 R C -0.002 176.344 176.300 0.075 0.000 1.067 2543 R CA -0.286 55.849 56.100 0.059 0.000 0.936 2543 R CB 0.386 30.721 30.300 0.058 0.000 1.006 2543 R HN 0.068 nan 8.270 nan 0.000 0.452 2544 L N 4.924 126.201 121.223 0.090 0.000 2.290 2544 L HA 0.268 5.023 4.340 0.692 0.000 0.284 2544 L C -0.070 176.893 176.870 0.156 0.000 1.078 2544 L CA 0.179 55.098 54.840 0.132 0.000 0.815 2544 L CB 1.134 43.281 42.059 0.147 0.000 1.162 2544 L HN 0.599 nan 8.230 nan 0.000 0.435 2545 E N 2.899 123.194 120.200 0.158 0.000 2.246 2545 E HA 0.112 4.877 4.350 0.692 0.000 0.266 2545 E C -1.497 175.232 176.600 0.215 0.000 0.880 2545 E CA -0.784 55.719 56.400 0.171 0.000 0.762 2545 E CB 2.050 31.808 29.700 0.096 0.000 1.180 2545 E HN 0.412 nan 8.360 nan 0.000 0.416 2546 W N 4.579 125.945 121.300 0.110 0.000 2.303 2546 W HA 0.140 5.162 4.660 0.603 0.000 0.318 2546 W C -0.210 176.394 176.519 0.140 0.000 1.362 2546 W CA 0.045 57.461 57.345 0.118 0.000 1.234 2546 W CB 0.662 30.230 29.460 0.180 0.000 1.248 2546 W HN 0.352 nan 8.180 nan 0.000 0.546 2547 V N 5.154 124.812 119.914 -0.427 0.000 2.788 2547 V HA 0.454 4.989 4.120 0.692 0.000 0.241 2547 V C 0.840 176.550 176.094 -0.640 0.000 1.083 2547 V CA 1.014 63.098 62.300 -0.360 0.000 1.103 2547 V CB -0.704 31.187 31.823 0.114 0.000 0.800 2547 V HN 0.762 nan 8.190 nan 0.000 0.476 2548 A N -1.233 121.135 122.820 -0.754 0.000 2.567 2548 A HA 0.690 5.425 4.320 0.692 0.000 0.291 2548 A C -0.818 176.845 177.584 0.131 0.000 1.048 2548 A CA -0.243 51.521 52.037 -0.454 0.000 0.661 2548 A CB 1.353 20.318 19.000 -0.060 0.000 1.288 2548 A HN 0.012 nan 8.150 nan 0.000 0.424 2549 T N 0.812 115.540 114.554 0.289 0.000 2.956 2549 T HA 0.662 5.427 4.350 0.692 0.000 0.312 2549 T C -1.203 173.694 174.700 0.328 0.000 1.151 2549 T CA -0.160 62.212 62.100 0.454 0.000 1.024 2549 T CB 1.320 70.558 68.868 0.617 0.000 1.140 2549 T HN 0.985 nan 8.240 nan 0.000 0.473 2550 I N 2.526 123.257 120.570 0.267 0.000 2.619 2550 I HA 0.524 5.109 4.170 0.692 0.000 0.292 2550 I C 0.329 176.564 176.117 0.197 0.000 1.100 2550 I CA -0.561 60.868 61.300 0.214 0.000 1.043 2550 I CB 1.871 39.977 38.000 0.177 0.000 1.239 2550 I HN 0.809 nan 8.210 nan 0.000 0.420 2551 S N 3.839 119.673 115.700 0.222 0.000 2.589 2551 S HA 0.066 4.951 4.470 0.692 0.000 0.265 2551 S C 1.368 176.020 174.600 0.087 0.000 1.342 2551 S CA 0.053 58.364 58.200 0.185 0.000 1.005 2551 S CB 1.266 64.657 63.200 0.318 0.000 0.909 2551 S HN 0.818 nan 8.310 nan 0.000 0.555 2552 S N 1.312 117.032 115.700 0.032 0.000 2.365 2552 S HA -0.094 4.791 4.470 0.692 0.000 0.225 2552 S C 1.904 176.496 174.600 -0.012 0.000 1.039 2552 S CA 1.116 59.295 58.200 -0.036 0.000 1.033 2552 S CB -1.625 61.545 63.200 -0.051 0.000 0.887 2552 S HN 1.098 nan 8.310 nan 0.000 0.447 2553 G N 0.323 109.145 108.800 0.038 0.000 2.494 2553 G HA2 0.394 4.769 3.960 0.692 0.000 0.216 2553 G HA3 0.394 4.769 3.960 0.692 0.000 0.216 2553 G C 1.122 176.050 174.900 0.048 0.000 1.140 2553 G CA 0.214 45.339 45.100 0.042 0.000 0.801 2553 G HN 1.556 nan 8.290 nan 0.000 0.536 2554 G N -0.977 107.862 108.800 0.065 0.000 2.159 2554 G HA2 0.026 4.401 3.960 0.692 0.000 0.227 2554 G HA3 0.026 4.401 3.960 0.692 0.000 0.227 2554 G C 1.186 176.086 174.900 -0.000 0.000 0.986 2554 G CA 0.986 46.124 45.100 0.064 0.000 0.651 2554 G HN 1.105 nan 8.290 nan 0.000 0.523 2555 A N -0.798 121.975 122.820 -0.077 0.000 1.930 2555 A HA 0.496 5.231 4.320 0.692 0.000 0.215 2555 A C 0.840 178.142 177.584 -0.470 0.000 1.176 2555 A CA 1.155 52.999 52.037 -0.322 0.000 0.632 2555 A CB -0.094 18.588 19.000 -0.529 0.000 0.819 2555 A HN 0.768 nan 8.150 nan 0.000 0.445 2556 Y N 0.821 121.099 120.300 -0.037 0.000 2.335 2556 Y HA 0.490 5.454 4.550 0.690 0.000 0.339 2556 Y C 0.422 176.195 175.900 -0.213 0.000 0.987 2556 Y CA -0.334 57.677 58.100 -0.149 0.000 1.140 2556 Y CB 1.289 39.699 38.460 -0.083 0.000 1.173 2556 Y HN 0.128 nan 8.280 nan 0.000 0.486 2557 T N -0.110 114.286 114.554 -0.263 0.000 2.876 2557 T HA 0.709 5.474 4.350 0.692 0.000 0.289 2557 T C -1.326 173.071 174.700 -0.505 0.000 1.014 2557 T CA -0.991 60.951 62.100 -0.264 0.000 0.986 2557 T CB 1.041 69.864 68.868 -0.075 0.000 1.021 2557 T HN 0.373 nan 8.240 nan 0.000 0.458 2558 Y N 0.776 120.978 120.300 -0.164 0.000 2.425 2558 Y HA 0.692 5.659 4.550 0.694 0.000 0.344 2558 Y C -0.979 174.763 175.900 -0.264 0.000 0.969 2558 Y CA -1.241 56.892 58.100 0.055 0.000 1.052 2558 Y CB 1.893 40.589 38.460 0.393 0.000 1.215 2558 Y HN 0.723 nan 8.280 nan 0.000 0.451 2559 Y N 1.998 122.448 120.300 0.251 0.000 2.544 2559 Y HA 0.534 5.499 4.550 0.692 0.000 0.342 2559 Y C -2.618 173.276 175.900 -0.011 0.000 1.062 2559 Y CA -2.698 55.345 58.100 -0.095 0.000 1.023 2559 Y CB 1.797 40.223 38.460 -0.056 0.000 1.308 2559 Y HN 0.361 nan 8.280 nan 0.000 0.457 2560 P HA 0.098 nan 4.420 nan 0.000 0.277 2560 P C -0.065 177.274 177.300 0.066 0.000 1.240 2560 P CA -0.127 63.051 63.100 0.130 0.000 0.798 2560 P CB 1.443 33.186 31.700 0.072 0.000 0.979 2561 D N 0.602 121.050 120.400 0.080 0.000 2.190 2561 D HA -0.136 4.919 4.640 0.692 0.000 0.200 2561 D C 1.768 178.052 176.300 -0.028 0.000 0.992 2561 D CA 1.820 55.840 54.000 0.033 0.000 0.854 2561 D CB -0.108 40.720 40.800 0.046 0.000 0.936 2561 D HN 0.466 nan 8.370 nan 0.000 0.462 2562 S N -0.512 115.162 115.700 -0.045 0.000 2.481 2562 S HA -0.037 4.848 4.470 0.692 0.000 0.231 2562 S C 1.869 176.342 174.600 -0.212 0.000 0.996 2562 S CA 0.362 58.507 58.200 -0.093 0.000 0.942 2562 S CB 0.341 63.499 63.200 -0.069 0.000 0.768 2562 S HN 0.062 nan 8.310 nan 0.000 0.520 2563 V N 0.378 120.132 119.914 -0.266 0.000 3.455 2563 V HA 0.295 4.830 4.120 0.692 0.000 0.250 2563 V C 0.907 176.791 176.094 -0.350 0.000 1.230 2563 V CA -0.088 61.904 62.300 -0.512 0.000 1.105 2563 V CB 0.035 31.497 31.823 -0.602 0.000 0.850 2563 V HN 0.381 nan 8.190 nan 0.000 0.461 2564 K N 0.627 120.906 120.400 -0.202 0.000 2.484 2564 K HA 0.265 5.000 4.320 0.692 0.000 0.280 2564 K C 1.170 177.651 176.600 -0.198 0.000 1.013 2564 K CA 1.167 57.316 56.287 -0.229 0.000 1.029 2564 K CB 0.295 32.754 32.500 -0.069 0.000 0.902 2564 K HN 0.423 nan 8.250 nan 0.000 0.481 2565 G N 3.694 112.347 108.800 -0.245 0.000 2.217 2565 G HA2 -0.275 4.100 3.960 0.692 0.000 0.246 2565 G HA3 -0.275 4.100 3.960 0.692 0.000 0.246 2565 G C 0.810 175.656 174.900 -0.090 0.000 0.990 2565 G CA 0.409 45.424 45.100 -0.141 0.000 0.627 2565 G HN 0.714 nan 8.290 nan 0.000 0.522 2566 R N -1.478 118.985 120.500 -0.062 0.000 2.350 2566 R HA 0.382 5.137 4.340 0.692 0.000 0.199 2566 R C 0.125 176.592 176.300 0.277 0.000 0.876 2566 R CA 0.115 56.272 56.100 0.095 0.000 1.062 2566 R CB 0.443 30.830 30.300 0.144 0.000 1.263 2566 R HN 0.241 nan 8.270 nan 0.000 0.641 2567 F N 1.056 120.886 119.950 -0.199 0.000 2.425 2567 F HA 0.444 5.380 4.527 0.682 0.000 0.331 2567 F C 0.167 175.838 175.800 -0.214 0.000 1.085 2567 F CA -0.923 56.981 58.000 -0.160 0.000 1.028 2567 F CB 1.986 40.942 39.000 -0.073 0.000 1.177 2567 F HN -0.306 nan 8.300 nan 0.000 0.487 2568 T N 3.899 118.522 114.554 0.115 0.000 3.031 2568 T HA 0.395 5.159 4.350 0.692 0.000 0.305 2568 T C -0.734 174.140 174.700 0.291 0.000 0.985 2568 T CA -0.348 61.864 62.100 0.186 0.000 1.008 2568 T CB 1.109 70.014 68.868 0.061 0.000 1.005 2568 T HN 0.505 nan 8.240 nan 0.000 0.444 2569 I N 4.271 125.132 120.570 0.486 0.000 2.331 2569 I HA 0.625 5.210 4.170 0.692 0.000 0.292 2569 I C 0.062 176.373 176.117 0.323 0.000 0.998 2569 I CA 0.161 61.693 61.300 0.387 0.000 1.267 2569 I CB 0.414 38.638 38.000 0.372 0.000 1.386 2569 I HN 0.762 nan 8.210 nan 0.000 0.476 2570 S N 4.336 120.242 115.700 0.344 0.000 2.685 2570 S HA 0.791 5.676 4.470 0.692 0.000 0.282 2570 S C -1.470 173.374 174.600 0.408 0.000 1.159 2570 S CA -0.833 57.551 58.200 0.306 0.000 0.833 2570 S CB 2.183 65.521 63.200 0.231 0.000 1.151 2570 S HN 0.690 nan 8.310 nan 0.000 0.485 2571 D N -1.215 119.406 120.400 0.369 0.000 2.609 2571 D HA 0.542 5.596 4.640 0.692 0.000 0.239 2571 D C -2.044 174.478 176.300 0.370 0.000 1.229 2571 D CA -0.371 53.875 54.000 0.409 0.000 0.808 2571 D CB 1.204 42.250 40.800 0.410 0.000 1.448 2571 D HN 0.391 nan 8.370 nan 0.000 0.433 2572 D N -0.133 120.478 120.400 0.352 0.000 2.464 2572 D HA 0.275 5.329 4.640 0.692 0.000 0.243 2572 D C -0.137 176.307 176.300 0.241 0.000 1.104 2572 D CA -0.506 53.656 54.000 0.270 0.000 0.883 2572 D CB 0.714 41.686 40.800 0.287 0.000 1.050 2572 D HN 0.283 nan 8.370 nan 0.000 0.524 2573 N N 1.993 120.845 118.700 0.254 0.000 2.459 2573 N HA -0.045 5.110 4.740 0.692 0.000 0.181 2573 N C 1.540 177.144 175.510 0.158 0.000 1.046 2573 N CA 0.777 53.990 53.050 0.271 0.000 0.904 2573 N CB 0.122 38.719 38.487 0.185 0.000 0.964 2573 N HN 0.499 nan 8.380 nan 0.000 0.444 2574 A N 1.406 124.290 122.820 0.107 0.000 1.855 2574 A HA -0.151 4.584 4.320 0.692 0.000 0.215 2574 A C 1.812 179.414 177.584 0.029 0.000 1.191 2574 A CA 1.578 53.652 52.037 0.062 0.000 0.613 2574 A CB -0.379 18.654 19.000 0.055 0.000 0.829 2574 A HN 0.550 nan 8.150 nan 0.000 0.442 2575 E N -0.880 119.328 120.200 0.013 0.000 2.476 2575 E HA 0.290 5.055 4.350 0.692 0.000 0.196 2575 E C -0.174 176.338 176.600 -0.148 0.000 1.029 2575 E CA 0.519 56.893 56.400 -0.044 0.000 0.896 2575 E CB -0.106 29.580 29.700 -0.023 0.000 1.012 2575 E HN 0.159 nan 8.360 nan 0.000 0.475 2576 S N 0.035 115.628 115.700 -0.178 0.000 3.667 2576 S HA -0.119 4.766 4.470 0.692 0.000 0.405 2576 S C -0.655 173.407 174.600 -0.897 0.000 0.913 2576 S CA 0.967 58.836 58.200 -0.551 0.000 1.288 2576 S CB -1.667 61.260 63.200 -0.454 0.000 0.905 2576 S HN 0.529 nan 8.310 nan 0.000 0.550 2577 T N 1.853 115.960 114.554 -0.746 0.000 2.921 2577 T HA 0.615 5.379 4.350 0.692 0.000 0.297 2577 T C -0.510 173.855 174.700 -0.559 0.000 1.013 2577 T CA -0.673 61.015 62.100 -0.687 0.000 0.990 2577 T CB 1.786 70.321 68.868 -0.555 0.000 1.023 2577 T HN 0.319 nan 8.240 nan 0.000 0.447 2578 L N 3.463 124.429 121.223 -0.429 0.000 2.322 2578 L HA 0.711 5.466 4.340 0.692 0.000 0.279 2578 L C -1.613 175.202 176.870 -0.091 0.000 1.036 2578 L CA -0.389 54.428 54.840 -0.038 0.000 0.807 2578 L CB 0.560 42.665 42.059 0.077 0.000 1.226 2578 L HN 0.669 nan 8.230 nan 0.000 0.433 2579 Y N 4.264 124.815 120.300 0.419 0.000 2.570 2579 Y HA 0.686 5.651 4.550 0.692 0.000 0.345 2579 Y C -0.946 175.154 175.900 0.334 0.000 1.014 2579 Y CA -0.943 57.364 58.100 0.345 0.000 1.063 2579 Y CB 2.053 40.610 38.460 0.162 0.000 1.272 2579 Y HN 0.477 nan 8.280 nan 0.000 0.477 2580 L N 2.778 124.077 121.223 0.127 0.000 2.518 2580 L HA 0.422 5.177 4.340 0.692 0.000 0.262 2580 L C -1.248 175.415 176.870 -0.345 0.000 0.982 2580 L CA -0.534 54.118 54.840 -0.313 0.000 0.873 2580 L CB 1.372 42.697 42.059 -1.223 0.000 1.198 2580 L HN 0.629 nan 8.230 nan 0.000 0.427 2581 Q N 4.495 124.170 119.800 -0.209 0.000 2.314 2581 Q HA 0.572 5.327 4.340 0.692 0.000 0.257 2581 Q C -1.196 174.563 176.000 -0.403 0.000 0.975 2581 Q CA 0.483 56.137 55.803 -0.249 0.000 0.933 2581 Q CB 0.905 29.563 28.738 -0.134 0.000 1.195 2581 Q HN 0.670 nan 8.270 nan 0.000 0.426 2582 M N 2.690 121.963 119.600 -0.545 0.000 2.294 2582 M HA 0.506 5.401 4.480 0.692 0.000 0.335 2582 M C -0.667 175.432 176.300 -0.334 0.000 1.079 2582 M CA -0.642 54.201 55.300 -0.762 0.000 0.982 2582 M CB 2.033 33.981 32.600 -1.086 0.000 1.651 2582 M HN 0.800 nan 8.290 nan 0.000 0.437 2583 S N 0.371 115.988 115.700 -0.139 0.000 2.595 2583 S HA 0.636 5.521 4.470 0.692 0.000 0.281 2583 S C -0.148 174.477 174.600 0.042 0.000 1.117 2583 S CA -0.721 57.451 58.200 -0.047 0.000 0.873 2583 S CB 1.796 64.971 63.200 -0.041 0.000 1.108 2583 S HN 0.763 nan 8.310 nan 0.000 0.477 2584 S N 0.167 115.879 115.700 0.020 0.000 3.682 2584 S HA -0.133 4.752 4.470 0.692 0.000 0.354 2584 S C 0.203 174.846 174.600 0.072 0.000 1.034 2584 S CA 0.325 58.547 58.200 0.037 0.000 1.084 2584 S CB -2.074 61.147 63.200 0.035 0.000 0.903 2584 S HN 0.724 nan 8.310 nan 0.000 0.470 2585 L N 0.989 122.251 121.223 0.065 0.000 2.525 2585 L HA 0.105 4.860 4.340 0.692 0.000 0.278 2585 L C 1.135 178.056 176.870 0.085 0.000 1.218 2585 L CA 0.750 55.647 54.840 0.095 0.000 0.878 2585 L CB 0.205 42.289 42.059 0.043 0.000 1.127 2585 L HN 0.338 nan 8.230 nan 0.000 0.492 2586 R N 1.141 121.705 120.500 0.107 0.000 2.828 2586 R HA 0.257 5.011 4.340 0.692 0.000 0.264 2586 R C 0.882 177.236 176.300 0.091 0.000 1.022 2586 R CA -0.641 55.507 56.100 0.079 0.000 1.021 2586 R CB 1.492 31.829 30.300 0.062 0.000 1.163 2586 R HN 0.570 nan 8.270 nan 0.000 0.494 2587 S N 1.034 116.780 115.700 0.076 0.000 2.400 2587 S HA -0.148 4.737 4.470 0.692 0.000 0.232 2587 S C 1.382 176.038 174.600 0.094 0.000 1.025 2587 S CA 1.780 60.031 58.200 0.085 0.000 0.993 2587 S CB -0.067 63.174 63.200 0.069 0.000 0.808 2587 S HN 0.682 nan 8.310 nan 0.000 0.478 2588 E N 0.373 120.622 120.200 0.082 0.000 2.409 2588 E HA -0.112 4.652 4.350 0.692 0.000 0.198 2588 E C 0.519 177.184 176.600 0.109 0.000 1.024 2588 E CA 0.783 57.231 56.400 0.079 0.000 0.861 2588 E CB -0.430 29.300 29.700 0.052 0.000 0.788 2588 E HN 0.531 nan 8.360 nan 0.000 0.521 2589 D N 1.493 121.986 120.400 0.156 0.000 2.349 2589 D HA -0.000 5.055 4.640 0.692 0.000 0.224 2589 D C -0.080 176.394 176.300 0.289 0.000 1.029 2589 D CA 0.384 54.544 54.000 0.268 0.000 0.879 2589 D CB 0.066 41.078 40.800 0.353 0.000 0.906 2589 D HN 0.030 nan 8.370 nan 0.000 0.528 2590 T N 1.607 116.275 114.554 0.191 0.000 2.761 2590 T HA 0.438 5.203 4.350 0.692 0.000 0.287 2590 T C 0.231 175.024 174.700 0.154 0.000 0.931 2590 T CA 0.007 62.212 62.100 0.174 0.000 1.164 2590 T CB 0.569 69.519 68.868 0.138 0.000 0.876 2590 T HN 0.130 nan 8.240 nan 0.000 0.534 2591 A N 3.937 126.871 122.820 0.191 0.000 2.515 2591 A HA 0.692 5.427 4.320 0.692 0.000 0.292 2591 A C -1.239 176.392 177.584 0.078 0.000 1.065 2591 A CA -1.018 51.053 52.037 0.057 0.000 0.641 2591 A CB 0.997 19.921 19.000 -0.128 0.000 1.306 2591 A HN 0.617 nan 8.150 nan 0.000 0.441 2592 M N 1.335 120.917 119.600 -0.030 0.000 2.084 2592 M HA 0.594 5.489 4.480 0.692 0.000 0.351 2592 M C -1.902 174.294 176.300 -0.173 0.000 1.240 2592 M CA -0.369 54.888 55.300 -0.071 0.000 1.083 2592 M CB -0.480 32.047 32.600 -0.121 0.000 1.593 2592 M HN 0.429 nan 8.290 nan 0.000 0.463 2593 Y N 5.457 125.705 120.300 -0.088 0.000 2.425 2593 Y HA 0.350 5.333 4.550 0.721 0.000 0.347 2593 Y C -1.067 174.917 175.900 0.140 0.000 0.976 2593 Y CA -0.029 58.129 58.100 0.098 0.000 1.190 2593 Y CB 0.160 38.667 38.460 0.079 0.000 1.136 2593 Y HN 0.527 nan 8.280 nan 0.000 0.517 2594 Y N 1.696 122.256 120.300 0.433 0.000 2.323 2594 Y HA 0.340 5.328 4.550 0.731 0.000 0.331 2594 Y C 0.266 176.224 175.900 0.098 0.000 1.092 2594 Y CA -0.832 57.458 58.100 0.318 0.000 1.150 2594 Y CB 1.107 39.806 38.460 0.399 0.000 1.200 2594 Y HN 0.577 nan 8.280 nan 0.000 0.472 2595 C N 5.308 124.602 119.300 -0.010 0.000 2.325 2595 C HA 0.761 5.636 4.460 0.692 0.000 0.347 2595 C C -0.465 174.332 174.990 -0.322 0.000 1.263 2595 C CA -0.422 58.263 59.018 -0.554 0.000 1.806 2595 C CB -1.567 25.834 27.740 -0.567 0.000 2.405 2595 C HN 0.619 nan 8.230 nan 0.000 0.537 2596 V N 7.864 127.510 119.914 -0.446 0.000 2.540 2596 V HA 0.514 5.049 4.120 0.692 0.000 0.302 2596 V C 0.145 176.098 176.094 -0.235 0.000 1.035 2596 V CA -0.681 61.353 62.300 -0.444 0.000 0.873 2596 V CB 1.501 32.785 31.823 -0.898 0.000 0.992 2596 V HN 0.834 nan 8.190 nan 0.000 0.428 2597 R N 2.821 123.225 120.500 -0.160 0.000 2.296 2597 R HA 0.241 4.996 4.340 0.692 0.000 0.323 2597 R C 0.938 177.242 176.300 0.007 0.000 1.067 2597 R CA -0.301 55.758 56.100 -0.069 0.000 0.946 2597 R CB 0.650 30.820 30.300 -0.216 0.000 0.991 2597 R HN 0.733 nan 8.270 nan 0.000 0.448 2598 R N 3.927 124.476 120.500 0.081 0.000 2.052 2598 R HA 0.156 4.911 4.340 0.692 0.000 0.226 2598 R C -0.336 176.002 176.300 0.064 0.000 1.145 2598 R CA 1.870 58.034 56.100 0.105 0.000 0.952 2598 R CB 0.067 30.438 30.300 0.118 0.000 0.847 2598 R HN 0.751 nan 8.270 nan 0.000 0.431 2599 A N -3.282 119.616 122.820 0.129 0.000 2.456 2599 A HA 0.403 5.138 4.320 0.692 0.000 0.294 2599 A C -0.913 176.816 177.584 0.241 0.000 1.057 2599 A CA -0.294 51.833 52.037 0.151 0.000 0.623 2599 A CB -0.456 18.556 19.000 0.019 0.000 1.338 2599 A HN 0.185 nan 8.150 nan 0.000 0.464 2600 F N -1.094 118.857 119.950 0.003 0.000 2.102 2600 F HA 0.359 5.298 4.527 0.687 0.000 0.245 2600 F C 0.996 176.724 175.800 -0.120 0.000 1.049 2600 F CA 1.408 59.315 58.000 -0.154 0.000 1.227 2600 F CB 0.463 39.316 39.000 -0.245 0.000 1.527 2600 F HN 0.492 nan 8.300 nan 0.000 0.624 2601 D N -0.472 119.922 120.400 -0.011 0.000 2.525 2601 D HA 0.184 5.239 4.640 0.692 0.000 0.248 2601 D C 0.113 176.376 176.300 -0.061 0.000 1.000 2601 D CA 0.738 54.670 54.000 -0.114 0.000 0.923 2601 D CB 0.808 41.658 40.800 0.083 0.000 1.101 2601 D HN 0.104 nan 8.370 nan 0.000 0.493 2602 S N -0.265 115.435 115.700 0.001 0.000 2.600 2602 S HA 0.251 5.136 4.470 0.692 0.000 0.300 2602 S C -1.206 173.365 174.600 -0.048 0.000 1.087 2602 S CA -0.715 57.468 58.200 -0.030 0.000 0.965 2602 S CB 1.677 64.871 63.200 -0.010 0.000 1.089 2602 S HN -0.096 nan 8.310 nan 0.000 0.496 2603 D N 2.872 123.221 120.400 -0.085 0.000 2.422 2603 D HA 0.226 5.281 4.640 0.692 0.000 0.227 2603 D C 0.309 176.542 176.300 -0.111 0.000 1.190 2603 D CA -0.080 53.844 54.000 -0.126 0.000 0.905 2603 D CB 0.463 41.166 40.800 -0.162 0.000 1.034 2603 D HN 0.295 nan 8.370 nan 0.000 0.507 2604 V N 3.223 123.082 119.914 -0.093 0.000 3.271 2604 V HA 0.325 4.859 4.120 0.692 0.000 0.327 2604 V C 1.414 177.447 176.094 -0.102 0.000 1.389 2604 V CA 0.222 62.480 62.300 -0.069 0.000 1.156 2604 V CB -0.397 31.414 31.823 -0.020 0.000 1.103 2604 V HN 0.804 nan 8.190 nan 0.000 0.453 2605 G N 1.107 109.782 108.800 -0.210 0.000 2.539 2605 G HA2 -0.265 4.110 3.960 0.692 0.000 0.256 2605 G HA3 -0.265 4.110 3.960 0.692 0.000 0.256 2605 G C -0.339 174.350 174.900 -0.353 0.000 1.233 2605 G CA -0.114 44.771 45.100 -0.358 0.000 0.936 2605 G HN 0.323 nan 8.290 nan 0.000 0.571 2606 F N 2.187 122.156 119.950 0.032 0.000 2.303 2606 F HA 0.562 5.648 4.527 0.932 0.000 0.368 2606 F C 1.476 177.366 175.800 0.150 0.000 1.105 2606 F CA -0.030 57.963 58.000 -0.012 0.000 1.153 2606 F CB 1.270 40.228 39.000 -0.070 0.000 1.362 2606 F HN 0.723 nan 8.300 nan 0.000 0.511 2607 A N 1.770 124.704 122.820 0.190 0.000 1.935 2607 A HA 0.034 4.769 4.320 0.692 0.000 0.214 2607 A C 1.050 178.742 177.584 0.180 0.000 1.178 2607 A CA 0.606 52.735 52.037 0.154 0.000 0.640 2607 A CB 0.093 19.122 19.000 0.049 0.000 0.825 2607 A HN 0.466 nan 8.150 nan 0.000 0.447 2608 S N -0.820 114.950 115.700 0.116 0.000 2.647 2608 S HA 0.543 5.428 4.470 0.692 0.000 0.300 2608 S C -1.768 172.904 174.600 0.121 0.000 1.129 2608 S CA -0.587 57.677 58.200 0.106 0.000 1.029 2608 S CB 0.275 63.419 63.200 -0.094 0.000 1.007 2608 S HN 0.320 nan 8.310 nan 0.000 0.484 2609 W N 2.326 123.615 121.300 -0.017 0.000 2.639 2609 W HA 0.703 5.257 4.660 -0.177 0.000 0.347 2609 W C 0.782 177.352 176.519 0.085 0.000 1.067 2609 W CA -0.614 56.736 57.345 0.007 0.000 1.218 2609 W CB 0.797 30.222 29.460 -0.058 0.000 1.393 2609 W HN 0.770 nan 8.180 nan 0.000 0.557 2610 G N -0.521 108.504 108.800 0.376 0.000 2.557 2610 G HA2 0.133 4.508 3.960 0.692 0.000 0.292 2610 G HA3 0.133 4.508 3.960 0.692 0.000 0.292 2610 G C 0.039 175.266 174.900 0.545 0.000 1.237 2610 G CA -0.502 44.787 45.100 0.315 0.000 0.978 2610 G HN 0.781 nan 8.290 nan 0.000 0.498 2611 H N 0.142 119.348 119.070 0.228 0.000 2.539 2611 H HA 0.336 5.305 4.556 0.688 0.000 0.267 2611 H C 1.514 176.928 175.328 0.142 0.000 0.982 2611 H CA 0.541 56.724 56.048 0.225 0.000 1.146 2611 H CB 0.159 29.992 29.762 0.119 0.000 1.382 2611 H HN 0.841 nan 8.280 nan 0.000 0.577 2612 R N 0.154 120.738 120.500 0.139 0.000 4.056 2612 R HA -0.154 4.601 4.340 0.692 0.000 0.410 2612 R C -0.494 175.774 176.300 -0.053 0.000 0.286 2612 R CA 0.612 56.589 56.100 -0.205 0.000 1.305 2612 R CB -1.886 27.846 30.300 -0.947 0.000 1.231 2612 R HN 0.255 nan 8.270 nan 0.000 0.471 2613 T N 0.972 115.508 114.554 -0.029 0.000 2.937 2613 T HA 0.604 5.369 4.350 0.692 0.000 0.297 2613 T C -0.847 173.873 174.700 0.033 0.000 0.991 2613 T CA -0.028 62.085 62.100 0.022 0.000 0.990 2613 T CB 0.833 69.742 68.868 0.068 0.000 0.991 2613 T HN 1.508 nan 8.240 nan 0.000 0.440 2614 L N 6.562 127.786 121.223 0.001 0.000 2.361 2614 L HA 0.618 5.373 4.340 0.692 0.000 0.278 2614 L C -0.730 176.153 176.870 0.021 0.000 1.113 2614 L CA 0.151 55.005 54.840 0.023 0.000 0.849 2614 L CB 0.783 42.831 42.059 -0.018 0.000 1.155 2614 L HN 0.471 nan 8.230 nan 0.000 0.452 2615 V N 4.558 124.526 119.914 0.090 0.000 2.357 2615 V HA 0.429 4.964 4.120 0.692 0.000 0.284 2615 V C -0.026 176.109 176.094 0.068 0.000 1.018 2615 V CA -0.494 61.819 62.300 0.023 0.000 0.841 2615 V CB 1.552 33.324 31.823 -0.086 0.000 0.991 2615 V HN 0.831 nan 8.190 nan 0.000 0.437 2616 T N 4.673 119.238 114.554 0.018 0.000 2.758 2616 T HA 0.480 5.245 4.350 0.692 0.000 0.285 2616 T C -0.220 174.519 174.700 0.065 0.000 0.981 2616 T CA -0.361 61.763 62.100 0.039 0.000 0.965 2616 T CB 1.501 70.348 68.868 -0.036 0.000 0.927 2616 T HN 0.302 nan 8.240 nan 0.000 0.448 2617 V N 3.566 123.543 119.914 0.105 0.000 2.275 2617 V HA 0.646 5.181 4.120 0.692 0.000 0.272 2617 V C 0.104 176.283 176.094 0.141 0.000 1.028 2617 V CA -0.404 61.958 62.300 0.104 0.000 0.810 2617 V CB 0.632 32.513 31.823 0.097 0.000 1.043 2617 V HN 0.925 nan 8.190 nan 0.000 0.453 2618 S N 3.344 119.148 115.700 0.173 0.000 2.579 2618 S HA 0.752 5.637 4.470 0.692 0.000 0.272 2618 S C 0.726 175.412 174.600 0.142 0.000 1.141 2618 S CA 0.252 58.571 58.200 0.198 0.000 0.843 2618 S CB 2.262 65.707 63.200 0.408 0.000 1.122 2618 S HN 0.746 nan 8.310 nan 0.000 0.468 2619 A N 1.739 124.599 122.820 0.067 0.000 2.132 2619 A HA 0.654 5.389 4.320 0.692 0.000 0.213 2619 A C 1.161 178.740 177.584 -0.008 0.000 1.154 2619 A CA 0.708 52.761 52.037 0.026 0.000 0.753 2619 A CB -0.868 18.131 19.000 -0.001 0.000 0.826 2619 A HN 1.334 nan 8.150 nan 0.000 0.469 2620 A N 0.663 123.432 122.820 -0.084 0.000 2.445 2620 A HA 0.419 5.154 4.320 0.692 0.000 0.242 2620 A C 0.336 177.906 177.584 -0.023 0.000 1.075 2620 A CA -0.131 51.760 52.037 -0.245 0.000 0.777 2620 A CB 0.095 18.575 19.000 -0.866 0.000 1.013 2620 A HN 0.491 nan 8.150 nan 0.000 0.493 2621 K N 0.646 121.036 120.400 -0.017 0.000 2.107 2621 K HA 0.338 5.073 4.320 0.692 0.000 0.251 2621 K C -0.181 176.566 176.600 0.243 0.000 1.012 2621 K CA -0.189 56.160 56.287 0.103 0.000 0.920 2621 K CB 0.573 33.104 32.500 0.053 0.000 1.033 2621 K HN 0.656 nan 8.250 nan 0.000 0.478 2622 T N 2.146 116.846 114.554 0.244 0.000 2.799 2622 T HA 0.105 4.870 4.350 0.692 0.000 0.296 2622 T C -0.311 174.539 174.700 0.250 0.000 0.947 2622 T CA 0.023 62.300 62.100 0.294 0.000 1.141 2622 T CB 0.339 69.321 68.868 0.190 0.000 0.891 2622 T HN 0.404 nan 8.240 nan 0.000 0.533 2623 T N 2.993 117.735 114.554 0.312 0.000 2.812 2623 T HA 0.611 5.376 4.350 0.692 0.000 0.282 2623 T C 0.169 174.991 174.700 0.204 0.000 0.990 2623 T CA -0.703 61.526 62.100 0.215 0.000 0.960 2623 T CB 1.436 70.406 68.868 0.171 0.000 0.948 2623 T HN 0.708 nan 8.240 nan 0.000 0.438 2624 A N 5.434 128.339 122.820 0.142 0.000 2.425 2624 A HA 0.616 5.351 4.320 0.692 0.000 0.249 2624 A C -2.034 175.545 177.584 -0.009 0.000 1.084 2624 A CA -1.272 50.815 52.037 0.083 0.000 0.781 2624 A CB -0.215 18.835 19.000 0.083 0.000 1.019 2624 A HN 0.555 nan 8.150 nan 0.000 0.490 2625 P HA 0.220 nan 4.420 nan 0.000 0.274 2625 P C -0.628 176.582 177.300 -0.150 0.000 1.231 2625 P CA -0.233 62.793 63.100 -0.124 0.000 0.790 2625 P CB 1.078 32.574 31.700 -0.340 0.000 0.951 2626 S N 0.843 116.425 115.700 -0.196 0.000 2.520 2626 S HA 0.299 5.184 4.470 0.692 0.000 0.324 2626 S C 0.024 174.195 174.600 -0.715 0.000 1.069 2626 S CA -0.622 57.331 58.200 -0.412 0.000 1.121 2626 S CB 0.436 63.417 63.200 -0.366 0.000 0.971 2626 S HN 0.178 nan 8.310 nan 0.000 0.463 2627 V N 4.911 124.488 119.914 -0.562 0.000 2.461 2627 V HA 0.358 4.893 4.120 0.692 0.000 0.275 2627 V C -0.868 174.945 176.094 -0.468 0.000 1.047 2627 V CA -0.358 61.676 62.300 -0.445 0.000 0.955 2627 V CB -0.118 31.556 31.823 -0.250 0.000 0.988 2627 V HN 0.796 nan 8.190 nan 0.000 0.471 2628 Y N 5.791 126.086 120.300 -0.008 0.000 2.361 2628 Y HA 0.440 5.406 4.550 0.692 0.000 0.337 2628 Y C -2.170 173.739 175.900 0.015 0.000 0.965 2628 Y CA -2.793 55.312 58.100 0.008 0.000 1.091 2628 Y CB 2.479 40.950 38.460 0.018 0.000 1.182 2628 Y HN 0.455 nan 8.280 nan 0.000 0.450 2629 P HA 0.109 nan 4.420 nan 0.000 0.271 2629 P C -0.805 176.575 177.300 0.133 0.000 1.220 2629 P CA 0.102 63.283 63.100 0.135 0.000 0.768 2629 P CB 1.270 33.047 31.700 0.128 0.000 0.848 2630 L N 2.840 124.136 121.223 0.122 0.000 2.335 2630 L HA 0.456 5.211 4.340 0.692 0.000 0.268 2630 L C 0.841 177.728 176.870 0.028 0.000 1.037 2630 L CA -0.824 54.065 54.840 0.083 0.000 0.895 2630 L CB 0.954 43.066 42.059 0.088 0.000 1.266 2630 L HN 0.354 nan 8.230 nan 0.000 0.439 2631 A N 4.914 127.753 122.820 0.032 0.000 2.371 2631 A HA 0.626 5.361 4.320 0.692 0.000 0.257 2631 A C -1.896 175.679 177.584 -0.015 0.000 1.089 2631 A CA -0.997 51.036 52.037 -0.007 0.000 0.794 2631 A CB 0.115 19.187 19.000 0.120 0.000 1.029 2631 A HN 0.360 nan 8.150 nan 0.000 0.488 2632 P HA 0.048 nan 4.420 nan 0.000 0.330 2632 P C -0.100 177.216 177.300 0.027 0.000 1.436 2632 P CA -0.005 63.083 63.100 -0.021 0.000 0.845 2632 P CB -0.031 31.655 31.700 -0.024 0.000 2.027 2633 V N 0.020 119.956 119.914 0.036 0.000 2.222 2633 V HA 0.054 4.589 4.120 0.692 0.000 0.253 2633 V C 0.669 176.813 176.094 0.082 0.000 1.210 2633 V CA -0.388 61.941 62.300 0.047 0.000 1.079 2633 V CB -1.054 30.792 31.823 0.037 0.000 1.265 2633 V HN 0.442 nan 8.190 nan 0.000 0.494 2634 C N 4.962 124.332 119.300 0.118 0.000 2.550 2634 C HA 0.445 5.320 4.460 0.692 0.000 0.404 2634 C C 1.307 176.408 174.990 0.186 0.000 1.406 2634 C CA 1.239 60.392 59.018 0.226 0.000 1.368 2634 C CB -2.488 25.442 27.740 0.316 0.000 2.363 2634 C HN 1.149 nan 8.230 nan 0.000 0.625 2642 V N 0.554 120.482 119.914 0.024 0.000 2.417 2642 V HA 0.835 5.370 4.120 0.692 0.000 0.291 2642 V C -0.044 175.994 176.094 -0.093 0.000 1.024 2642 V CA -0.349 61.956 62.300 0.008 0.000 0.861 2642 V CB 1.298 33.190 31.823 0.115 0.000 0.985 2642 V HN 0.721 nan 8.190 nan 0.000 0.436 2643 T N 7.183 121.672 114.554 -0.109 0.000 2.837 2643 T HA 0.718 5.483 4.350 0.692 0.000 0.285 2643 T C -0.141 174.421 174.700 -0.230 0.000 0.984 2643 T CA -0.166 61.844 62.100 -0.150 0.000 1.049 2643 T CB 0.963 69.781 68.868 -0.084 0.000 0.947 2643 T HN 0.643 nan 8.240 nan 0.000 0.472 2644 L N 1.391 122.435 121.223 -0.298 0.000 2.256 2644 L HA 0.951 5.706 4.340 0.692 0.000 0.261 2644 L C 0.515 177.313 176.870 -0.121 0.000 1.022 2644 L CA -1.149 53.506 54.840 -0.308 0.000 0.828 2644 L CB 2.151 43.912 42.059 -0.496 0.000 1.374 2644 L HN 0.782 nan 8.230 nan 0.000 0.436 2645 G N -0.849 107.990 108.800 0.065 0.000 2.692 2645 G HA2 0.551 4.926 3.960 0.692 0.000 0.291 2645 G HA3 0.551 4.926 3.960 0.692 0.000 0.291 2645 G C -2.295 172.815 174.900 0.350 0.000 1.423 2645 G CA -0.300 44.943 45.100 0.238 0.000 0.843 2645 G HN 0.564 nan 8.290 nan 0.000 0.486 2646 c N 0.662 119.465 118.600 0.338 0.000 2.431 2646 c HA 0.700 5.685 4.570 0.692 0.000 0.321 2646 c C -0.798 173.365 174.090 0.121 0.000 1.202 2646 c CA -0.648 55.775 56.329 0.157 0.000 1.398 2646 c CB 0.634 43.112 42.510 -0.054 0.000 2.047 2646 c HN 0.753 nan 8.230 nan 0.000 0.465 2647 L N 6.502 127.789 121.223 0.106 0.000 2.294 2647 L HA 0.650 5.405 4.340 0.692 0.000 0.283 2647 L C -0.614 176.275 176.870 0.032 0.000 1.015 2647 L CA 0.128 55.040 54.840 0.121 0.000 0.831 2647 L CB 1.328 43.516 42.059 0.215 0.000 1.217 2647 L HN 0.479 nan 8.230 nan 0.000 0.420 2648 V N 5.748 125.679 119.914 0.028 0.000 2.259 2648 V HA 0.397 4.932 4.120 0.692 0.000 0.267 2648 V C 0.174 176.342 176.094 0.124 0.000 1.051 2648 V CA -0.620 61.663 62.300 -0.028 0.000 0.830 2648 V CB 0.555 32.327 31.823 -0.085 0.000 1.080 2648 V HN 0.718 nan 8.190 nan 0.000 0.467 2649 K N 3.201 123.649 120.400 0.080 0.000 2.164 2649 K HA 0.655 5.390 4.320 0.692 0.000 0.258 2649 K C 0.574 177.266 176.600 0.154 0.000 0.951 2649 K CA 0.111 56.492 56.287 0.158 0.000 0.844 2649 K CB 1.592 34.210 32.500 0.197 0.000 1.099 2649 K HN 0.891 nan 8.250 nan 0.000 0.435 2650 G N 3.739 112.622 108.800 0.138 0.000 2.438 2650 G HA2 -0.251 4.124 3.960 0.692 0.000 0.272 2650 G HA3 -0.251 4.124 3.960 0.692 0.000 0.272 2650 G C -1.105 173.889 174.900 0.157 0.000 0.991 2650 G CA 0.778 45.934 45.100 0.093 0.000 1.348 2650 G HN 0.699 nan 8.290 nan 0.000 0.483 2651 Y N -0.613 119.723 120.300 0.059 0.000 2.571 2651 Y HA 0.849 5.813 4.550 0.690 0.000 0.341 2651 Y C -1.025 175.036 175.900 0.268 0.000 1.076 2651 Y CA -2.992 55.118 58.100 0.018 0.000 1.029 2651 Y CB 1.384 39.689 38.460 -0.258 0.000 1.308 2651 Y HN 0.758 nan 8.280 nan 0.000 0.461 2652 F N 4.689 124.780 119.950 0.235 0.000 2.635 2652 F HA 0.702 5.645 4.527 0.693 0.000 0.314 2652 F C -2.913 173.119 175.800 0.387 0.000 1.119 2652 F CA -1.840 56.336 58.000 0.294 0.000 1.000 2652 F CB 2.511 41.589 39.000 0.130 0.000 1.278 2652 F HN 0.448 nan 8.300 nan 0.000 0.446 2653 P HA 0.312 nan 4.420 nan 0.000 0.346 2653 P C -1.118 176.163 177.300 -0.031 0.000 1.325 2653 P CA -0.098 62.528 63.100 -0.790 0.000 0.803 2653 P CB 1.383 32.474 31.700 -1.016 0.000 1.856 2654 E N -0.371 119.716 120.200 -0.188 0.000 2.232 2654 E HA 0.432 5.197 4.350 0.692 0.000 0.265 2654 E C -1.884 174.685 176.600 -0.051 0.000 1.001 2654 E CA -1.570 54.781 56.400 -0.083 0.000 0.870 2654 E CB 0.821 30.322 29.700 -0.332 0.000 1.175 2654 E HN 0.431 nan 8.360 nan 0.000 0.407 2655 P HA 0.376 nan 4.420 nan 0.000 0.330 2655 P C -1.202 176.115 177.300 0.029 0.000 1.274 2655 P CA -0.533 62.575 63.100 0.012 0.000 0.802 2655 P CB 1.128 32.808 31.700 -0.032 0.000 1.384 2656 V N -3.897 115.980 119.914 -0.060 0.000 2.841 2656 V HA 0.683 5.218 4.120 0.692 0.000 0.310 2656 V C -0.273 175.757 176.094 -0.107 0.000 1.090 2656 V CA -0.752 61.462 62.300 -0.143 0.000 0.930 2656 V CB 1.065 32.641 31.823 -0.413 0.000 1.014 2656 V HN 0.680 nan 8.190 nan 0.000 0.425 2657 T N 2.094 116.588 114.554 -0.100 0.000 3.029 2657 T HA 0.605 5.370 4.350 0.692 0.000 0.346 2657 T C -0.573 174.061 174.700 -0.111 0.000 1.211 2657 T CA -0.326 61.724 62.100 -0.082 0.000 1.009 2657 T CB 0.702 69.533 68.868 -0.062 0.000 1.084 2657 T HN 0.898 nan 8.240 nan 0.000 0.536 2658 L N 3.960 125.115 121.223 -0.114 0.000 2.265 2658 L HA 0.665 5.420 4.340 0.692 0.000 0.288 2658 L C -0.399 176.376 176.870 -0.159 0.000 1.058 2658 L CA 0.391 55.129 54.840 -0.170 0.000 0.809 2658 L CB 0.589 42.557 42.059 -0.152 0.000 1.179 2658 L HN 0.793 nan 8.230 nan 0.000 0.429 2659 T N 3.037 117.448 114.554 -0.239 0.000 2.896 2659 T HA 0.471 5.236 4.350 0.692 0.000 0.297 2659 T C -1.434 173.091 174.700 -0.291 0.000 1.108 2659 T CA -0.257 61.753 62.100 -0.149 0.000 1.004 2659 T CB 0.992 69.825 68.868 -0.058 0.000 1.159 2659 T HN 0.489 nan 8.240 nan 0.000 0.499 2660 W N 1.487 122.779 121.300 -0.013 0.000 2.417 2660 W HA 0.471 5.545 4.660 0.690 0.000 0.315 2660 W C 0.299 176.818 176.519 -0.000 0.000 1.045 2660 W CA -0.372 56.969 57.345 -0.007 0.000 1.221 2660 W CB 0.330 29.782 29.460 -0.012 0.000 1.309 2660 W HN 0.791 nan 8.180 nan 0.000 0.453 2661 N N 2.079 120.901 118.700 0.203 0.000 2.727 2661 N HA -0.261 4.894 4.740 0.692 0.000 0.249 2661 N C 0.227 175.786 175.510 0.082 0.000 1.048 2661 N CA 1.447 54.578 53.050 0.135 0.000 0.714 2661 N CB -1.292 37.287 38.487 0.153 0.000 0.959 2661 N HN 0.467 nan 8.380 nan 0.000 0.544 2662 S N -2.930 112.798 115.700 0.047 0.000 3.476 2662 S HA -0.162 4.723 4.470 0.692 0.000 0.309 2662 S C 1.504 176.125 174.600 0.034 0.000 1.222 2662 S CA 1.597 59.811 58.200 0.024 0.000 0.922 2662 S CB -1.524 61.688 63.200 0.020 0.000 1.023 2662 S HN 1.579 nan 8.310 nan 0.000 0.591 2663 G N -0.677 108.157 108.800 0.057 0.000 2.234 2663 G HA2 -0.318 4.057 3.960 0.692 0.000 0.235 2663 G HA3 -0.318 4.057 3.960 0.692 0.000 0.235 2663 G C 0.746 175.681 174.900 0.059 0.000 0.997 2663 G CA 0.550 45.683 45.100 0.056 0.000 0.623 2663 G HN 1.035 nan 8.290 nan 0.000 0.514 2664 S N -0.374 115.362 115.700 0.060 0.000 2.507 2664 S HA 0.199 5.084 4.470 0.692 0.000 0.235 2664 S C 0.912 175.546 174.600 0.056 0.000 0.988 2664 S CA 0.747 58.978 58.200 0.051 0.000 0.944 2664 S CB 0.175 63.405 63.200 0.049 0.000 0.762 2664 S HN 0.520 nan 8.310 nan 0.000 0.526 2665 L N 1.438 122.712 121.223 0.085 0.000 2.356 2665 L HA 0.361 5.116 4.340 0.692 0.000 0.264 2665 L C 0.680 177.585 176.870 0.058 0.000 1.029 2665 L CA -0.183 54.698 54.840 0.069 0.000 0.897 2665 L CB 1.258 43.381 42.059 0.107 0.000 1.256 2665 L HN 0.055 nan 8.230 nan 0.000 0.444 2666 S N 0.507 116.213 115.700 0.011 0.000 2.505 2666 S HA 0.194 5.079 4.470 0.692 0.000 0.216 2666 S C 0.722 175.281 174.600 -0.068 0.000 1.018 2666 S CA -0.169 58.025 58.200 -0.010 0.000 0.911 2666 S CB 0.391 63.587 63.200 -0.006 0.000 0.818 2666 S HN 0.589 nan 8.310 nan 0.000 0.497 2667 S N 1.137 116.793 115.700 -0.074 0.000 2.531 2667 S HA 0.473 5.358 4.470 0.692 0.000 0.279 2667 S C 1.029 175.541 174.600 -0.147 0.000 1.305 2667 S CA 0.286 58.428 58.200 -0.097 0.000 1.058 2667 S CB 0.826 63.987 63.200 -0.065 0.000 0.899 2667 S HN 0.809 nan 8.310 nan 0.000 0.493 2668 G N 1.909 110.611 108.800 -0.164 0.000 2.198 2668 G HA2 -0.224 4.151 3.960 0.692 0.000 0.260 2668 G HA3 -0.224 4.151 3.960 0.692 0.000 0.260 2668 G C -0.020 174.726 174.900 -0.257 0.000 1.025 2668 G CA 0.081 45.079 45.100 -0.169 0.000 0.769 2668 G HN 0.680 nan 8.290 nan 0.000 0.507 2669 V N 0.449 120.156 119.914 -0.345 0.000 2.407 2669 V HA 0.553 5.088 4.120 0.692 0.000 0.278 2669 V C 0.043 175.885 176.094 -0.420 0.000 1.037 2669 V CA -0.632 61.496 62.300 -0.287 0.000 0.900 2669 V CB 1.380 33.128 31.823 -0.126 0.000 0.983 2669 V HN 0.410 nan 8.190 nan 0.000 0.459 2670 H N 1.484 120.507 119.070 -0.079 0.000 2.791 2670 H HA 0.381 5.352 4.556 0.691 0.000 0.272 2670 H C -0.119 175.079 175.328 -0.216 0.000 1.188 2670 H CA -0.335 55.579 56.048 -0.223 0.000 1.436 2670 H CB 1.024 30.597 29.762 -0.315 0.000 1.467 2670 H HN 0.573 nan 8.280 nan 0.000 0.500 2671 T N 4.345 118.860 114.554 -0.066 0.000 2.747 2671 T HA 0.167 4.932 4.350 0.692 0.000 0.301 2671 T C 0.158 174.828 174.700 -0.050 0.000 0.952 2671 T CA -0.450 61.678 62.100 0.045 0.000 0.983 2671 T CB -0.385 68.528 68.868 0.074 0.000 0.930 2671 T HN 0.239 nan 8.240 nan 0.000 0.494 2672 F N 4.031 124.051 119.950 0.117 0.000 2.459 2672 F HA 0.301 5.243 4.527 0.692 0.000 0.346 2672 F C -1.606 174.244 175.800 0.083 0.000 1.128 2672 F CA -2.250 55.807 58.000 0.094 0.000 1.268 2672 F CB -0.138 38.915 39.000 0.089 0.000 1.161 2672 F HN 0.332 nan 8.300 nan 0.000 0.583 2673 P HA 0.144 nan 4.420 nan 0.000 0.268 2673 P C -1.008 176.402 177.300 0.183 0.000 1.204 2673 P CA -0.226 62.972 63.100 0.162 0.000 0.768 2673 P CB 0.546 32.327 31.700 0.135 0.000 0.842 2674 A N 3.474 126.386 122.820 0.152 0.000 2.488 2674 A HA 0.312 5.047 4.320 0.692 0.000 0.249 2674 A C -0.035 177.684 177.584 0.224 0.000 1.083 2674 A CA -0.028 52.120 52.037 0.185 0.000 0.768 2674 A CB -0.133 18.942 19.000 0.126 0.000 1.017 2674 A HN 0.391 nan 8.150 nan 0.000 0.496 2675 V N 3.782 123.825 119.914 0.214 0.000 2.435 2675 V HA 0.265 4.800 4.120 0.692 0.000 0.290 2675 V C -0.107 176.066 176.094 0.131 0.000 1.030 2675 V CA -0.618 61.783 62.300 0.168 0.000 0.881 2675 V CB 1.421 33.301 31.823 0.094 0.000 0.983 2675 V HN 0.795 nan 8.190 nan 0.000 0.445 2676 L N 5.004 126.253 121.223 0.043 0.000 2.342 2676 L HA 0.331 5.086 4.340 0.692 0.000 0.285 2676 L C 0.373 177.145 176.870 -0.163 0.000 1.095 2676 L CA 0.680 55.376 54.840 -0.240 0.000 0.843 2676 L CB 0.516 42.365 42.059 -0.348 0.000 1.201 2676 L HN 0.686 nan 8.230 nan 0.000 0.445 2677 Q N 3.826 123.526 119.800 -0.167 0.000 2.655 2677 Q HA 0.279 5.034 4.340 0.692 0.000 0.228 2677 Q C -0.230 175.691 176.000 -0.132 0.000 1.186 2677 Q CA -0.291 55.447 55.803 -0.108 0.000 1.004 2677 Q CB 0.477 29.177 28.738 -0.063 0.000 1.242 2677 Q HN 0.839 nan 8.270 nan 0.000 0.558 2678 S N 3.110 118.727 115.700 -0.139 0.000 3.430 2678 S HA -0.166 4.719 4.470 0.692 0.000 0.442 2678 S C 0.018 174.503 174.600 -0.192 0.000 0.845 2678 S CA 0.845 58.961 58.200 -0.141 0.000 1.357 2678 S CB -0.983 62.158 63.200 -0.098 0.000 0.925 2678 S HN 0.997 nan 8.310 nan 0.000 0.642 2679 D N -1.428 118.812 120.400 -0.267 0.000 2.946 2679 D HA -0.214 4.841 4.640 0.692 0.000 0.202 2679 D C -0.152 175.935 176.300 -0.354 0.000 1.068 2679 D CA 1.522 55.293 54.000 -0.381 0.000 1.011 2679 D CB -0.776 39.804 40.800 -0.367 0.000 1.105 2679 D HN 0.603 nan 8.370 nan 0.000 0.425 2680 L N 0.758 121.802 121.223 -0.298 0.000 2.476 2680 L HA 0.374 5.129 4.340 0.692 0.000 0.269 2680 L C -0.242 176.441 176.870 -0.311 0.000 0.965 2680 L CA -0.889 53.821 54.840 -0.217 0.000 0.845 2680 L CB 1.394 43.392 42.059 -0.100 0.000 1.259 2680 L HN -0.164 nan 8.230 nan 0.000 0.403 2681 Y N 1.036 121.125 120.300 -0.352 0.000 2.300 2681 Y HA 0.426 5.391 4.550 0.692 0.000 0.328 2681 Y C 0.626 176.311 175.900 -0.359 0.000 1.270 2681 Y CA -0.042 57.768 58.100 -0.483 0.000 1.352 2681 Y CB 1.407 39.329 38.460 -0.897 0.000 1.286 2681 Y HN 0.372 nan 8.280 nan 0.000 0.536 2682 T N 3.705 118.310 114.554 0.085 0.000 3.031 2682 T HA 0.419 5.184 4.350 0.692 0.000 0.305 2682 T C -1.313 173.524 174.700 0.228 0.000 0.985 2682 T CA -0.626 61.579 62.100 0.176 0.000 1.008 2682 T CB 0.691 69.624 68.868 0.107 0.000 1.005 2682 T HN 0.504 nan 8.240 nan 0.000 0.444 2683 L N 2.102 123.504 121.223 0.298 0.000 2.342 2683 L HA 0.910 5.665 4.340 0.692 0.000 0.271 2683 L C -0.513 176.472 176.870 0.192 0.000 1.008 2683 L CA -0.219 54.769 54.840 0.246 0.000 0.818 2683 L CB 1.983 44.196 42.059 0.256 0.000 1.296 2683 L HN 0.608 nan 8.230 nan 0.000 0.427 2684 S N 1.151 116.988 115.700 0.229 0.000 2.632 2684 S HA 0.784 5.669 4.470 0.692 0.000 0.289 2684 S C -1.467 173.373 174.600 0.399 0.000 1.115 2684 S CA -0.518 57.824 58.200 0.237 0.000 0.889 2684 S CB 1.935 65.204 63.200 0.115 0.000 1.116 2684 S HN 0.679 nan 8.310 nan 0.000 0.486 2685 S N 1.210 117.153 115.700 0.404 0.000 2.562 2685 S HA 0.607 5.492 4.470 0.692 0.000 0.274 2685 S C -1.459 173.448 174.600 0.512 0.000 1.160 2685 S CA -0.573 57.927 58.200 0.500 0.000 0.933 2685 S CB 0.999 64.486 63.200 0.479 0.000 1.100 2685 S HN 0.832 nan 8.310 nan 0.000 0.468 2686 S N 2.699 118.645 115.700 0.409 0.000 2.473 2686 S HA 0.772 5.657 4.470 0.692 0.000 0.307 2686 S C -0.785 173.766 174.600 -0.082 0.000 1.094 2686 S CA -0.771 57.541 58.200 0.187 0.000 1.070 2686 S CB 1.531 64.863 63.200 0.220 0.000 1.019 2686 S HN 1.031 nan 8.310 nan 0.000 0.480 2687 V N 3.166 122.800 119.914 -0.466 0.000 2.378 2687 V HA 0.598 5.133 4.120 0.692 0.000 0.288 2687 V C -0.747 175.093 176.094 -0.423 0.000 1.016 2687 V CA -0.089 61.782 62.300 -0.715 0.000 0.840 2687 V CB 1.553 32.408 31.823 -1.614 0.000 0.994 2687 V HN 1.082 nan 8.190 nan 0.000 0.431 2688 T N 7.301 121.710 114.554 -0.242 0.000 2.801 2688 T HA 0.571 5.336 4.350 0.692 0.000 0.306 2688 T C -0.069 174.553 174.700 -0.129 0.000 1.020 2688 T CA -0.171 61.840 62.100 -0.148 0.000 0.948 2688 T CB 0.994 69.830 68.868 -0.053 0.000 0.962 2688 T HN 0.876 nan 8.240 nan 0.000 0.465 2689 V N 1.106 120.949 119.914 -0.118 0.000 3.240 2689 V HA 0.882 5.417 4.120 0.692 0.000 0.306 2689 V C 0.398 176.487 176.094 -0.008 0.000 1.227 2689 V CA -1.155 61.109 62.300 -0.059 0.000 1.047 2689 V CB 1.202 32.997 31.823 -0.046 0.000 1.203 2689 V HN 0.762 nan 8.190 nan 0.000 0.471 2690 T N -2.174 112.394 114.554 0.023 0.000 2.902 2690 T HA 0.373 5.138 4.350 0.692 0.000 0.280 2690 T C 0.991 175.740 174.700 0.082 0.000 0.992 2690 T CA 0.244 62.369 62.100 0.041 0.000 1.015 2690 T CB 1.161 70.048 68.868 0.031 0.000 1.044 2690 T HN 0.757 nan 8.240 nan 0.000 0.520 2691 S N 1.021 116.768 115.700 0.078 0.000 2.419 2691 S HA -0.129 4.756 4.470 0.692 0.000 0.235 2691 S C 2.234 176.882 174.600 0.081 0.000 1.019 2691 S CA 1.303 59.562 58.200 0.099 0.000 0.982 2691 S CB -0.599 62.642 63.200 0.068 0.000 0.789 2691 S HN 0.954 nan 8.310 nan 0.000 0.490 2692 S N 0.717 116.451 115.700 0.057 0.000 2.522 2692 S HA 0.008 4.893 4.470 0.692 0.000 0.227 2692 S C 1.487 176.117 174.600 0.050 0.000 0.986 2692 S CA 0.809 59.032 58.200 0.038 0.000 0.929 2692 S CB -0.484 62.732 63.200 0.026 0.000 0.769 2692 S HN 0.423 nan 8.310 nan 0.000 0.529 2693 T N -0.214 114.392 114.554 0.087 0.000 3.051 2693 T HA 0.206 4.971 4.350 0.692 0.000 0.255 2693 T C -0.355 174.467 174.700 0.203 0.000 1.085 2693 T CA 0.249 62.418 62.100 0.114 0.000 1.109 2693 T CB -0.090 68.840 68.868 0.103 0.000 0.921 2693 T HN 0.663 nan 8.240 nan 0.000 0.488 2694 W N 2.078 123.380 121.300 0.002 0.000 3.372 2694 W HA 0.396 5.472 4.660 0.693 0.000 0.315 2694 W C -2.561 173.964 176.519 0.010 0.000 1.223 2694 W CA -1.937 55.414 57.345 0.010 0.000 1.202 2694 W CB 1.626 31.091 29.460 0.007 0.000 1.367 2694 W HN -0.295 nan 8.180 nan 0.000 0.531 2695 P HA -0.001 nan 4.420 nan 0.000 0.255 2695 P C 0.727 177.712 177.300 -0.524 0.000 1.301 2695 P CA 0.657 62.929 63.100 -1.379 0.000 0.817 2695 P CB 0.358 31.191 31.700 -1.445 0.000 1.259 2696 S N -0.259 115.289 115.700 -0.253 0.000 2.359 2696 S HA -0.154 4.731 4.470 0.692 0.000 0.224 2696 S C 1.122 175.683 174.600 -0.064 0.000 1.035 2696 S CA 1.115 59.244 58.200 -0.119 0.000 1.018 2696 S CB -0.491 62.679 63.200 -0.050 0.000 0.876 2696 S HN 0.410 nan 8.310 nan 0.000 0.448 2697 Q N 0.531 120.329 119.800 -0.004 0.000 2.248 2697 Q HA 0.518 5.273 4.340 0.692 0.000 0.263 2697 Q C -0.684 175.388 176.000 0.120 0.000 1.007 2697 Q CA -0.424 55.412 55.803 0.055 0.000 0.877 2697 Q CB 1.655 30.441 28.738 0.081 0.000 1.315 2697 Q HN 0.194 nan 8.270 nan 0.000 0.454 2698 S N 1.683 117.456 115.700 0.122 0.000 2.455 2698 S HA 0.314 5.199 4.470 0.692 0.000 0.278 2698 S C -0.464 174.273 174.600 0.229 0.000 1.216 2698 S CA -0.441 57.863 58.200 0.174 0.000 1.055 2698 S CB -0.189 63.081 63.200 0.117 0.000 0.939 2698 S HN 0.414 nan 8.310 nan 0.000 0.494 2699 I N 4.852 125.625 120.570 0.337 0.000 2.359 2699 I HA 0.200 4.785 4.170 0.692 0.000 0.284 2699 I C 0.371 176.685 176.117 0.328 0.000 1.018 2699 I CA -0.392 61.099 61.300 0.318 0.000 1.173 2699 I CB 1.740 39.896 38.000 0.261 0.000 1.326 2699 I HN 0.508 nan 8.210 nan 0.000 0.462 2700 T N 5.791 120.506 114.554 0.269 0.000 2.753 2700 T HA 0.156 4.921 4.350 0.692 0.000 0.297 2700 T C -0.041 174.665 174.700 0.011 0.000 0.981 2700 T CA -0.307 61.885 62.100 0.153 0.000 0.956 2700 T CB 0.226 69.139 68.868 0.075 0.000 0.936 2700 T HN 0.661 nan 8.240 nan 0.000 0.463 2701 c N 7.916 126.447 118.600 -0.115 0.000 2.758 2701 c HA 0.202 5.187 4.570 0.692 0.000 0.384 2701 c C 0.467 174.285 174.090 -0.452 0.000 1.197 2701 c CA -0.725 55.240 56.329 -0.607 0.000 1.337 2701 c CB -2.461 39.890 42.510 -0.265 0.000 1.996 2701 c HN 0.739 nan 8.230 nan 0.000 0.579 2702 N N 2.940 121.337 118.700 -0.505 0.000 2.473 2702 N HA 0.658 5.813 4.740 0.692 0.000 0.291 2702 N C -0.558 174.768 175.510 -0.307 0.000 1.083 2702 N CA -0.214 52.650 53.050 -0.310 0.000 0.951 2702 N CB 1.754 40.113 38.487 -0.213 0.000 1.164 2702 N HN 0.312 nan 8.380 nan 0.000 0.480 2703 V N -0.237 119.546 119.914 -0.218 0.000 3.049 2703 V HA 0.844 5.379 4.120 0.692 0.000 0.309 2703 V C -0.885 175.123 176.094 -0.143 0.000 1.148 2703 V CA -1.000 61.181 62.300 -0.197 0.000 0.990 2703 V CB 2.063 33.752 31.823 -0.223 0.000 1.039 2703 V HN 0.816 nan 8.190 nan 0.000 0.430 2704 A N 1.314 124.058 122.820 -0.128 0.000 2.442 2704 A HA 0.646 5.381 4.320 0.692 0.000 0.284 2704 A C -1.148 176.407 177.584 -0.048 0.000 1.058 2704 A CA -0.423 51.565 52.037 -0.081 0.000 0.738 2704 A CB 0.924 19.881 19.000 -0.072 0.000 1.242 2704 A HN 0.975 nan 8.150 nan 0.000 0.421 2705 H N 6.074 125.054 119.070 -0.150 0.000 2.673 2705 H HA 0.289 5.259 4.556 0.691 0.000 0.293 2705 H C -1.856 173.420 175.328 -0.087 0.000 1.065 2705 H CA -2.034 53.926 56.048 -0.147 0.000 1.236 2705 H CB 1.795 31.462 29.762 -0.158 0.000 1.389 2705 H HN 0.478 nan 8.280 nan 0.000 0.481 2706 P HA -0.166 nan 4.420 nan 0.000 0.215 2706 P C 1.307 178.427 177.300 -0.300 0.000 1.153 2706 P CA 1.380 64.343 63.100 -0.228 0.000 0.853 2706 P CB 0.231 31.828 31.700 -0.171 0.000 0.788 2707 A N 0.042 122.545 122.820 -0.527 0.000 1.978 2707 A HA -0.110 4.625 4.320 0.692 0.000 0.220 2707 A C 2.239 179.686 177.584 -0.229 0.000 1.170 2707 A CA 2.068 53.874 52.037 -0.385 0.000 0.636 2707 A CB -1.213 17.536 19.000 -0.419 0.000 0.810 2707 A HN 0.266 nan 8.150 nan 0.000 0.448 2708 S N -1.374 114.188 115.700 -0.231 0.000 2.539 2708 S HA 0.257 5.142 4.470 0.692 0.000 0.221 2708 S C 0.668 175.266 174.600 -0.002 0.000 0.987 2708 S CA 0.561 58.770 58.200 0.016 0.000 0.929 2708 S CB 0.296 63.641 63.200 0.242 0.000 0.832 2708 S HN 0.555 nan 8.310 nan 0.000 0.492 2709 S N 1.685 117.351 115.700 -0.057 0.000 3.635 2709 S HA -0.130 4.754 4.470 0.692 0.000 0.328 2709 S C 0.132 174.724 174.600 -0.014 0.000 1.135 2709 S CA 0.627 58.803 58.200 -0.039 0.000 0.942 2709 S CB -1.702 61.482 63.200 -0.027 0.000 0.930 2709 S HN 0.613 nan 8.310 nan 0.000 0.512 2710 T N 2.416 116.974 114.554 0.008 0.000 2.856 2710 T HA 0.449 5.214 4.350 0.692 0.000 0.292 2710 T C 0.208 174.899 174.700 -0.015 0.000 0.980 2710 T CA -0.164 61.943 62.100 0.013 0.000 1.091 2710 T CB 1.046 69.944 68.868 0.049 0.000 0.936 2710 T HN 0.210 nan 8.240 nan 0.000 0.503 2711 K N 2.595 122.977 120.400 -0.029 0.000 2.803 2711 K HA 0.421 5.156 4.320 0.692 0.000 0.229 2711 K C -1.356 175.213 176.600 -0.051 0.000 1.084 2711 K CA -0.446 55.815 56.287 -0.044 0.000 1.063 2711 K CB 1.501 33.979 32.500 -0.037 0.000 1.254 2711 K HN 0.309 nan 8.250 nan 0.000 0.551 2712 V N 1.774 121.645 119.914 -0.072 0.000 2.472 2712 V HA 0.309 4.844 4.120 0.692 0.000 0.290 2712 V C -0.403 175.637 176.094 -0.089 0.000 1.037 2712 V CA -0.674 61.580 62.300 -0.076 0.000 0.908 2712 V CB 1.686 33.451 31.823 -0.096 0.000 0.985 2712 V HN 0.537 nan 8.190 nan 0.000 0.454 2713 D N 4.016 124.376 120.400 -0.067 0.000 2.446 2713 D HA 0.315 5.370 4.640 0.692 0.000 0.251 2713 D C -0.375 175.897 176.300 -0.046 0.000 1.137 2713 D CA -0.552 53.408 54.000 -0.066 0.000 0.890 2713 D CB 1.379 42.155 40.800 -0.040 0.000 1.071 2713 D HN 0.274 nan 8.370 nan 0.000 0.528 2714 K N 1.568 121.929 120.400 -0.064 0.000 2.234 2714 K HA 0.235 4.970 4.320 0.692 0.000 0.277 2714 K C 0.281 176.889 176.600 0.013 0.000 1.038 2714 K CA -0.502 55.773 56.287 -0.020 0.000 0.888 2714 K CB 2.218 34.701 32.500 -0.027 0.000 1.091 2714 K HN 0.222 nan 8.250 nan 0.000 0.467 2715 K N 3.672 124.108 120.400 0.060 0.000 2.205 2715 K HA 0.194 4.929 4.320 0.692 0.000 0.279 2715 K C -0.095 176.605 176.600 0.168 0.000 1.027 2715 K CA -0.628 55.728 56.287 0.115 0.000 0.932 2715 K CB 0.621 33.188 32.500 0.112 0.000 1.032 2715 K HN 0.352 nan 8.250 nan 0.000 0.466 2716 I N 5.189 125.906 120.570 0.244 0.000 2.389 2716 I HA 0.059 4.644 4.170 0.692 0.000 0.295 2716 I C 0.157 176.554 176.117 0.466 0.000 1.117 2716 I CA 0.281 61.758 61.300 0.295 0.000 1.317 2716 I CB 0.136 38.258 38.000 0.203 0.000 1.431 2716 I HN 0.578 nan 8.210 nan 0.000 0.521 2717 E N 8.526 128.932 120.200 0.343 0.000 2.175 2717 E HA 0.408 5.173 4.350 0.692 0.000 0.278 2717 E C -2.108 174.710 176.600 0.363 0.000 0.969 2717 E CA -1.776 54.807 56.400 0.305 0.000 0.796 2717 E CB 1.301 31.101 29.700 0.167 0.000 1.104 2717 E HN 0.322 nan 8.360 nan 0.000 0.395 2718 P HA 0.088 nan 4.420 nan 0.000 0.269 2718 P C -0.154 177.251 177.300 0.176 0.000 1.217 2718 P CA 0.052 63.332 63.100 0.299 0.000 0.783 2718 P CB 1.173 32.861 31.700 -0.021 0.000 0.898 2719 R N 0.000 120.601 120.500 0.168 0.000 2.786 2719 R HA 0.000 4.755 4.340 0.692 0.000 0.208 2719 R CA 0.000 56.163 56.100 0.105 0.000 0.921 2719 R CB 0.000 30.360 30.300 0.101 0.000 0.687 2719 R HN 0.000 nan 8.270 nan 0.000 0.535