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 1frq_1_A DATA FIRST_RESID 19 DATA SEQUENCE HSKKMEEGIT VNKFKPKTPY VGRCLLNTKI TGDDAPGETW HMVFSHEGEI DATA SEQUENCE PYREGQSVGV IPDGEDKNGK PHKLRLYSIA SSALGDFGDA KSVSLCVKRL DATA SEQUENCE IYTNDAGETI KGVCSNFLCD LKPGAEVKLT GPVGKEMLMP KDPNATIIML DATA SEQUENCE GTGTGIAPFR SFLWKMFFEK HDDYKFNGLA WLFLGVPTSS SLLYKEEFEK DATA SEQUENCE MKEKAPDNFR LDFAVSREQT NEKGEKMYIQ TRMAQYAVEL WEMLKKDNTY DATA SEQUENCE FYMCGLKGME KGIDDIMVSL AAAEGIDWIE YKRQLKKAEQ WNVAVY 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 19 H HA 0.000 nan 4.556 nan 0.000 0.296 19 H C 0.000 175.349 175.328 0.035 0.000 0.993 19 H CA 0.000 56.065 56.048 0.028 0.000 1.023 19 H CB 0.000 29.780 29.762 0.030 0.000 1.292 20 S N 0.763 116.548 115.700 0.141 0.000 2.532 20 S HA 0.391 4.865 4.470 0.006 0.000 0.301 20 S C 0.735 175.395 174.600 0.101 0.000 1.083 20 S CA -0.763 57.497 58.200 0.101 0.000 1.025 20 S CB 1.402 64.640 63.200 0.063 0.000 1.056 20 S HN 0.604 nan 8.310 nan 0.000 0.494 21 K N 1.306 121.773 120.400 0.112 0.000 2.379 21 K HA 0.201 4.524 4.320 0.006 0.000 0.194 21 K C 0.088 176.708 176.600 0.034 0.000 1.031 21 K CA 0.414 56.773 56.287 0.121 0.000 1.037 21 K CB 0.285 32.931 32.500 0.242 0.000 0.824 21 K HN 0.394 nan 8.250 nan 0.000 0.516 22 K N 0.531 120.949 120.400 0.031 0.000 2.139 22 K HA 0.325 4.649 4.320 0.006 0.000 0.243 22 K C -0.082 176.501 176.600 -0.027 0.000 0.983 22 K CA -0.573 55.706 56.287 -0.015 0.000 0.890 22 K CB 1.329 33.847 32.500 0.030 0.000 1.090 22 K HN -0.108 nan 8.250 nan 0.000 0.445 23 M N 2.550 122.107 119.600 -0.072 0.000 3.596 23 M HA -0.005 4.479 4.480 0.006 0.000 0.212 23 M C 0.529 176.800 176.300 -0.049 0.000 1.519 23 M CA 0.522 55.773 55.300 -0.081 0.000 1.670 23 M CB -0.354 32.152 32.600 -0.158 0.000 1.113 23 M HN 0.555 nan 8.290 nan 0.000 0.565 24 E N 0.236 120.426 120.200 -0.017 0.000 2.318 24 E HA -0.035 4.319 4.350 0.006 0.000 0.193 24 E C -0.217 176.381 176.600 -0.003 0.000 0.998 24 E CA 0.331 56.730 56.400 -0.001 0.000 0.859 24 E CB 0.499 30.208 29.700 0.014 0.000 0.812 24 E HN 0.535 nan 8.360 nan 0.000 0.492 25 E N 0.108 120.304 120.200 -0.006 0.000 2.351 25 E HA 0.190 4.544 4.350 0.006 0.000 0.266 25 E C 0.579 177.173 176.600 -0.010 0.000 1.031 25 E CA 0.726 57.124 56.400 -0.003 0.000 0.911 25 E CB 0.515 30.215 29.700 0.000 0.000 0.986 25 E HN 0.262 nan 8.360 nan 0.000 0.446 26 G N 2.722 111.518 108.800 -0.005 0.000 2.160 26 G HA2 -0.294 3.670 3.960 0.006 0.000 0.251 26 G HA3 -0.294 3.670 3.960 0.006 0.000 0.251 26 G C 0.367 175.262 174.900 -0.009 0.000 1.008 26 G CA 0.339 45.434 45.100 -0.007 0.000 0.724 26 G HN 0.625 nan 8.290 nan 0.000 0.514 27 I N -1.989 118.578 120.570 -0.004 0.000 2.945 27 I HA 0.741 4.915 4.170 0.006 0.000 0.292 27 I C 0.277 176.398 176.117 0.008 0.000 1.093 27 I CA -0.457 60.844 61.300 0.002 0.000 1.336 27 I CB 1.165 39.170 38.000 0.010 0.000 1.435 27 I HN -0.008 nan 8.210 nan 0.000 0.593 28 T N 3.834 118.399 114.554 0.018 0.000 2.807 28 T HA 0.594 4.948 4.350 0.006 0.000 0.279 28 T C -0.529 174.189 174.700 0.030 0.000 0.993 28 T CA -0.435 61.676 62.100 0.018 0.000 0.970 28 T CB 1.739 70.621 68.868 0.022 0.000 0.950 28 T HN 0.446 nan 8.240 nan 0.000 0.441 29 V N 3.986 123.912 119.914 0.019 0.000 2.577 29 V HA 0.421 4.545 4.120 0.006 0.000 0.303 29 V C 0.320 176.423 176.094 0.015 0.000 1.042 29 V CA -0.939 61.376 62.300 0.025 0.000 0.872 29 V CB 1.464 33.299 31.823 0.020 0.000 0.998 29 V HN 1.106 nan 8.190 nan 0.000 0.423 30 N N 2.680 121.399 118.700 0.031 0.000 2.740 30 N HA -0.234 4.510 4.740 0.006 0.000 0.248 30 N C 1.447 176.943 175.510 -0.024 0.000 1.062 30 N CA 0.920 53.985 53.050 0.025 0.000 0.704 30 N CB -0.337 38.159 38.487 0.016 0.000 0.968 30 N HN 0.814 nan 8.380 nan 0.000 0.547 31 K N -0.123 120.248 120.400 -0.048 0.000 2.057 31 K HA -0.058 4.266 4.320 0.006 0.000 0.207 31 K C -0.081 176.254 176.600 -0.442 0.000 1.049 31 K CA 1.191 57.336 56.287 -0.237 0.000 0.931 31 K CB 0.127 32.490 32.500 -0.228 0.000 0.714 31 K HN 0.206 nan 8.250 nan 0.000 0.440 32 F N 1.022 120.998 119.950 0.044 0.000 2.443 32 F HA 0.404 4.934 4.527 0.006 0.000 0.335 32 F C -0.059 175.767 175.800 0.044 0.000 1.104 32 F CA -0.717 57.320 58.000 0.061 0.000 1.013 32 F CB 1.887 40.949 39.000 0.103 0.000 1.136 32 F HN -0.228 nan 8.300 nan 0.000 0.470 33 K N 2.986 123.502 120.400 0.192 0.000 2.352 33 K HA 0.413 4.737 4.320 0.006 0.000 0.240 33 K C -2.077 174.588 176.600 0.108 0.000 1.017 33 K CA -1.769 54.586 56.287 0.113 0.000 0.851 33 K CB 1.636 34.170 32.500 0.056 0.000 1.261 33 K HN 0.120 nan 8.250 nan 0.000 0.451 34 P HA -0.186 nan 4.420 nan 0.000 0.216 34 P C 0.330 177.655 177.300 0.043 0.000 1.150 34 P CA 1.468 64.598 63.100 0.050 0.000 0.843 34 P CB 0.254 31.973 31.700 0.032 0.000 0.787 35 K N -1.253 119.172 120.400 0.041 0.000 2.365 35 K HA 0.019 4.343 4.320 0.006 0.000 0.199 35 K C 0.387 177.014 176.600 0.046 0.000 1.045 35 K CA 1.331 57.637 56.287 0.032 0.000 0.962 35 K CB -0.249 32.265 32.500 0.023 0.000 0.759 35 K HN 0.277 nan 8.250 nan 0.000 0.469 36 T N -0.324 114.278 114.554 0.080 0.000 3.631 36 T HA 0.224 4.578 4.350 0.006 0.000 0.256 36 T C -2.827 172.010 174.700 0.228 0.000 1.187 36 T CA -1.694 60.479 62.100 0.121 0.000 1.667 36 T CB 1.265 70.197 68.868 0.105 0.000 0.804 36 T HN -0.162 nan 8.240 nan 0.000 0.639 37 P HA 0.267 nan 4.420 nan 0.000 0.276 37 P C -0.882 176.466 177.300 0.081 0.000 1.261 37 P CA -0.551 62.645 63.100 0.160 0.000 0.800 37 P CB 0.847 32.574 31.700 0.045 0.000 1.066 38 Y N 0.777 120.893 120.300 -0.307 0.000 2.308 38 Y HA 0.384 4.938 4.550 0.006 0.000 0.329 38 Y C -0.754 174.952 175.900 -0.323 0.000 1.111 38 Y CA -0.489 57.208 58.100 -0.671 0.000 1.179 38 Y CB 0.919 38.423 38.460 -1.593 0.000 1.201 38 Y HN 0.027 nan 8.280 nan 0.000 0.483 39 V N 7.172 126.425 119.914 -1.101 0.000 2.347 39 V HA 0.607 4.731 4.120 0.006 0.000 0.280 39 V C 0.497 176.109 176.094 -0.803 0.000 1.021 39 V CA -0.108 61.780 62.300 -0.687 0.000 0.847 39 V CB 0.545 32.125 31.823 -0.405 0.000 0.990 39 V HN 1.015 nan 8.190 nan 0.000 0.444 40 G N 4.314 112.899 108.800 -0.358 0.000 2.667 40 G HA2 0.756 4.720 3.960 0.006 0.000 0.310 40 G HA3 0.756 4.720 3.960 0.006 0.000 0.310 40 G C -0.917 173.914 174.900 -0.114 0.000 1.259 40 G CA -0.865 44.204 45.100 -0.051 0.000 1.019 40 G HN 0.551 nan 8.290 nan 0.000 0.496 41 R N -1.565 118.932 120.500 -0.006 0.000 2.750 41 R HA 0.446 4.790 4.340 0.006 0.000 0.281 41 R C -0.904 175.454 176.300 0.095 0.000 0.972 41 R CA -0.581 55.506 56.100 -0.021 0.000 0.912 41 R CB 2.069 32.369 30.300 -0.000 0.000 1.187 41 R HN 0.589 nan 8.270 nan 0.000 0.464 42 C N 4.813 124.170 119.300 0.095 0.000 2.576 42 C HA 0.281 4.745 4.460 0.006 0.000 0.401 42 C C 1.478 176.565 174.990 0.162 0.000 1.314 42 C CA -0.373 58.820 59.018 0.291 0.000 1.855 42 C CB -0.872 26.986 27.740 0.197 0.000 2.537 42 C HN 0.852 nan 8.230 nan 0.000 0.578 43 L N 4.282 125.604 121.223 0.165 0.000 2.189 43 L HA 0.319 4.662 4.340 0.006 0.000 0.199 43 L C 0.013 176.934 176.870 0.086 0.000 1.074 43 L CA 0.663 55.555 54.840 0.086 0.000 0.783 43 L CB -0.385 41.713 42.059 0.065 0.000 0.955 43 L HN 0.506 nan 8.230 nan 0.000 0.460 44 L N -0.759 120.524 121.223 0.099 0.000 2.424 44 L HA 0.464 4.808 4.340 0.006 0.000 0.258 44 L C -0.988 175.931 176.870 0.081 0.000 0.995 44 L CA -0.300 54.603 54.840 0.105 0.000 0.821 44 L CB 2.071 44.222 42.059 0.153 0.000 1.383 44 L HN -0.115 nan 8.230 nan 0.000 0.410 45 N N 0.194 118.969 118.700 0.126 0.000 2.549 45 N HA 0.517 5.261 4.740 0.006 0.000 0.290 45 N C -1.796 173.905 175.510 0.317 0.000 1.122 45 N CA -0.270 52.892 53.050 0.186 0.000 0.885 45 N CB 1.930 40.495 38.487 0.129 0.000 1.455 45 N HN 0.581 nan 8.380 nan 0.000 0.521 46 T N 1.716 116.452 114.554 0.302 0.000 2.861 46 T HA 0.338 4.691 4.350 0.006 0.000 0.287 46 T C -0.207 174.395 174.700 -0.163 0.000 1.003 46 T CA -0.633 61.542 62.100 0.125 0.000 0.977 46 T CB 1.740 70.648 68.868 0.067 0.000 0.996 46 T HN 0.310 nan 8.240 nan 0.000 0.448 47 K N 3.111 123.051 120.400 -0.767 0.000 2.349 47 K HA 0.324 4.647 4.320 0.006 0.000 0.288 47 K C 0.978 177.224 176.600 -0.591 0.000 1.058 47 K CA -0.376 55.111 56.287 -1.333 0.000 0.953 47 K CB 0.152 31.732 32.500 -1.533 0.000 0.997 47 K HN 0.721 nan 8.250 nan 0.000 0.477 48 I N 0.693 120.987 120.570 -0.461 0.000 3.976 48 I HA 0.129 4.302 4.170 0.006 0.000 0.337 48 I C -0.125 175.825 176.117 -0.279 0.000 1.359 48 I CA -0.594 60.518 61.300 -0.313 0.000 1.098 48 I CB 0.442 38.266 38.000 -0.294 0.000 1.027 48 I HN 0.347 nan 8.210 nan 0.000 0.394 49 T N -0.753 113.633 114.554 -0.280 0.000 2.925 49 T HA 0.722 5.076 4.350 0.006 0.000 0.285 49 T C 0.531 175.127 174.700 -0.174 0.000 1.021 49 T CA -0.374 61.611 62.100 -0.193 0.000 1.042 49 T CB 1.916 70.698 68.868 -0.143 0.000 1.037 49 T HN 0.211 nan 8.240 nan 0.000 0.481 50 G N 0.076 108.802 108.800 -0.124 0.000 2.580 50 G HA2 0.247 4.211 3.960 0.006 0.000 0.278 50 G HA3 0.247 4.211 3.960 0.006 0.000 0.278 50 G C 0.475 175.328 174.900 -0.078 0.000 1.212 50 G CA -0.625 44.415 45.100 -0.101 0.000 0.939 50 G HN 0.825 nan 8.290 nan 0.000 0.513 51 D N -0.728 119.636 120.400 -0.060 0.000 2.218 51 D HA -0.146 4.498 4.640 0.006 0.000 0.204 51 D C 1.745 178.031 176.300 -0.022 0.000 0.976 51 D CA 1.244 55.222 54.000 -0.036 0.000 0.853 51 D CB 0.159 40.943 40.800 -0.026 0.000 0.939 51 D HN 0.464 nan 8.370 nan 0.000 0.481 52 D N 1.728 122.113 120.400 -0.025 0.000 2.120 52 D HA -0.146 4.498 4.640 0.006 0.000 0.191 52 D C 0.390 176.685 176.300 -0.009 0.000 0.994 52 D CA 1.195 55.186 54.000 -0.015 0.000 0.838 52 D CB -0.441 40.347 40.800 -0.020 0.000 0.976 52 D HN 0.035 nan 8.370 nan 0.000 0.447 53 A N 1.123 123.933 122.820 -0.017 0.000 2.573 53 A HA -0.045 4.279 4.320 0.006 0.000 0.264 53 A C -1.944 175.648 177.584 0.013 0.000 0.934 53 A CA 0.251 52.283 52.037 -0.008 0.000 0.956 53 A CB -0.531 18.453 19.000 -0.026 0.000 0.798 53 A HN 0.390 nan 8.150 nan 0.000 0.439 54 P HA 0.411 nan 4.420 nan 0.000 0.273 54 P C 0.365 177.699 177.300 0.056 0.000 1.428 54 P CA 1.393 64.518 63.100 0.042 0.000 0.995 54 P CB -0.066 31.663 31.700 0.047 0.000 1.286 55 G N 3.365 112.201 108.800 0.061 0.000 2.788 55 G HA2 -0.093 3.871 3.960 0.006 0.000 0.686 55 G HA3 -0.093 3.871 3.960 0.006 0.000 0.686 55 G C -0.974 173.975 174.900 0.082 0.000 1.147 55 G CA -0.931 44.220 45.100 0.085 0.000 0.755 55 G HN 0.537 nan 8.290 nan 0.000 0.634 56 E N 0.125 120.405 120.200 0.132 0.000 2.248 56 E HA 0.751 5.105 4.350 0.006 0.000 0.272 56 E C -0.381 176.330 176.600 0.186 0.000 1.008 56 E CA -0.820 55.653 56.400 0.121 0.000 0.856 56 E CB 1.901 31.745 29.700 0.240 0.000 1.120 56 E HN 0.395 nan 8.360 nan 0.000 0.397 57 T N 1.504 116.084 114.554 0.044 0.000 2.881 57 T HA 0.377 4.731 4.350 0.006 0.000 0.290 57 T C -1.457 173.219 174.700 -0.039 0.000 1.000 57 T CA -0.747 61.424 62.100 0.118 0.000 0.978 57 T CB 0.503 69.393 68.868 0.037 0.000 0.997 57 T HN 0.365 nan 8.240 nan 0.000 0.443 58 W N 1.368 122.668 121.300 -0.001 0.000 2.736 58 W HA 0.535 5.198 4.660 0.005 0.000 0.335 58 W C -0.147 176.378 176.519 0.009 0.000 1.059 58 W CA -0.812 56.531 57.345 -0.004 0.000 1.226 58 W CB 0.861 30.303 29.460 -0.028 0.000 1.416 58 W HN 0.674 nan 8.180 nan 0.000 0.505 59 H N 4.068 123.221 119.070 0.137 0.000 2.504 59 H HA 0.646 5.205 4.556 0.006 0.000 0.322 59 H C -0.342 175.006 175.328 0.032 0.000 1.055 59 H CA -0.630 55.469 56.048 0.085 0.000 1.231 59 H CB 0.704 30.527 29.762 0.101 0.000 1.417 59 H HN 0.422 nan 8.280 nan 0.000 0.472 60 M N 3.588 122.862 119.600 -0.543 0.000 2.518 60 M HA 0.613 5.097 4.480 0.006 0.000 0.300 60 M C -1.800 174.049 176.300 -0.751 0.000 1.175 60 M CA -1.288 53.729 55.300 -0.472 0.000 0.890 60 M CB 2.347 34.712 32.600 -0.392 0.000 1.710 60 M HN 0.228 nan 8.290 nan 0.000 0.453 61 V N 2.823 122.445 119.914 -0.488 0.000 2.495 61 V HA 0.631 4.755 4.120 0.006 0.000 0.298 61 V C -1.103 174.842 176.094 -0.249 0.000 1.031 61 V CA -0.384 61.693 62.300 -0.372 0.000 0.871 61 V CB 1.489 33.325 31.823 0.022 0.000 0.988 61 V HN 0.726 nan 8.190 nan 0.000 0.432 62 F N 1.273 121.248 119.950 0.042 0.000 2.538 62 F HA 0.623 5.153 4.527 0.006 0.000 0.325 62 F C 0.620 176.490 175.800 0.117 0.000 1.066 62 F CA -1.137 56.898 58.000 0.058 0.000 0.946 62 F CB 1.987 41.012 39.000 0.041 0.000 1.199 62 F HN 0.426 nan 8.300 nan 0.000 0.473 63 S N 0.210 116.096 115.700 0.310 0.000 2.562 63 S HA 0.339 4.813 4.470 0.006 0.000 0.275 63 S C 0.082 174.864 174.600 0.303 0.000 1.281 63 S CA -0.145 58.176 58.200 0.201 0.000 1.045 63 S CB 0.057 63.326 63.200 0.114 0.000 0.962 63 S HN 0.840 nan 8.310 nan 0.000 0.503 64 H N 0.710 119.858 119.070 0.130 0.000 3.540 64 H HA 0.437 4.997 4.556 0.006 0.000 0.259 64 H C 0.010 175.289 175.328 -0.082 0.000 1.197 64 H CA 0.066 56.102 56.048 -0.020 0.000 1.136 64 H CB -0.140 29.516 29.762 -0.176 0.000 1.605 64 H HN 0.582 nan 8.280 nan 0.000 0.657 65 E N 1.102 121.194 120.200 -0.180 0.000 2.494 65 E HA -0.240 4.113 4.350 0.006 0.000 0.249 65 E C 1.269 177.795 176.600 -0.122 0.000 1.184 65 E CA 1.368 57.697 56.400 -0.118 0.000 0.727 65 E CB -2.057 27.669 29.700 0.042 0.000 1.281 65 E HN 1.077 nan 8.360 nan 0.000 0.405 66 G N -0.096 108.533 108.800 -0.285 0.000 2.153 66 G HA2 -0.366 3.598 3.960 0.006 0.000 0.252 66 G HA3 -0.366 3.598 3.960 0.006 0.000 0.252 66 G C 0.707 175.703 174.900 0.160 0.000 0.994 66 G CA 0.592 45.692 45.100 0.001 0.000 0.698 66 G HN 0.334 nan 8.290 nan 0.000 0.521 67 E N -0.600 119.713 120.200 0.188 0.000 2.299 67 E HA 0.129 4.483 4.350 0.006 0.000 0.193 67 E C 1.371 178.055 176.600 0.140 0.000 0.998 67 E CA 0.408 56.863 56.400 0.091 0.000 0.851 67 E CB 0.313 29.905 29.700 -0.179 0.000 0.795 67 E HN 0.676 nan 8.360 nan 0.000 0.492 68 I N 4.091 124.670 120.570 0.015 0.000 2.347 68 I HA 0.122 4.295 4.170 0.006 0.000 0.283 68 I C -2.136 173.996 176.117 0.024 0.000 1.058 68 I CA -1.786 59.477 61.300 -0.062 0.000 1.202 68 I CB 1.274 39.035 38.000 -0.398 0.000 1.386 68 I HN -0.273 nan 8.210 nan 0.000 0.475 69 P HA 0.064 nan 4.420 nan 0.000 0.225 69 P C -0.721 176.585 177.300 0.009 0.000 1.813 69 P CA -0.164 62.946 63.100 0.018 0.000 1.013 69 P CB -0.597 31.117 31.700 0.023 0.000 1.961 70 Y N 0.486 120.766 120.300 -0.033 0.000 2.298 70 Y HA 0.565 5.119 4.550 0.007 0.000 0.329 70 Y C 0.314 176.205 175.900 -0.015 0.000 1.293 70 Y CA -1.194 56.889 58.100 -0.029 0.000 1.388 70 Y CB 0.733 39.159 38.460 -0.056 0.000 1.309 70 Y HN 0.034 nan 8.280 nan 0.000 0.544 71 R N 0.755 121.351 120.500 0.160 0.000 2.807 71 R HA 0.319 4.663 4.340 0.006 0.000 0.276 71 R C -1.121 175.282 176.300 0.172 0.000 0.979 71 R CA -0.961 55.172 56.100 0.054 0.000 0.928 71 R CB 1.354 31.656 30.300 0.003 0.000 1.191 71 R HN 0.822 nan 8.270 nan 0.000 0.471 72 E N 0.280 120.536 120.200 0.095 0.000 2.502 72 E HA 0.144 4.497 4.350 0.006 0.000 0.261 72 E C 0.825 177.556 176.600 0.219 0.000 0.974 72 E CA 1.963 58.463 56.400 0.167 0.000 0.936 72 E CB 0.550 30.292 29.700 0.072 0.000 0.926 72 E HN 0.811 nan 8.360 nan 0.000 0.459 73 G N 2.180 111.146 108.800 0.276 0.000 2.234 73 G HA2 -0.296 3.668 3.960 0.006 0.000 0.235 73 G HA3 -0.296 3.668 3.960 0.006 0.000 0.235 73 G C 0.328 175.299 174.900 0.119 0.000 0.997 73 G CA 0.061 45.313 45.100 0.253 0.000 0.623 73 G HN 0.465 nan 8.290 nan 0.000 0.514 74 Q N 0.274 120.135 119.800 0.102 0.000 2.237 74 Q HA 0.692 5.035 4.340 0.006 0.000 0.219 74 Q C -0.048 175.950 176.000 -0.003 0.000 0.999 74 Q CA 0.137 55.976 55.803 0.060 0.000 0.959 74 Q CB 1.133 29.924 28.738 0.087 0.000 1.173 74 Q HN 0.336 nan 8.270 nan 0.000 0.527 75 S N -0.247 115.445 115.700 -0.012 0.000 2.671 75 S HA 0.684 5.157 4.470 0.006 0.000 0.299 75 S C -0.927 173.653 174.600 -0.034 0.000 1.116 75 S CA -0.883 57.294 58.200 -0.039 0.000 0.912 75 S CB 1.746 64.923 63.200 -0.037 0.000 1.130 75 S HN 0.475 nan 8.310 nan 0.000 0.501 76 V N -1.172 118.729 119.914 -0.021 0.000 2.914 76 V HA 1.010 5.134 4.120 0.006 0.000 0.314 76 V C 0.146 176.281 176.094 0.068 0.000 1.084 76 V CA -0.871 61.435 62.300 0.010 0.000 0.963 76 V CB 1.274 33.089 31.823 -0.012 0.000 1.025 76 V HN 0.959 nan 8.190 nan 0.000 0.432 77 G N 1.073 109.917 108.800 0.073 0.000 2.371 77 G HA2 0.609 4.573 3.960 0.006 0.000 0.326 77 G HA3 0.609 4.573 3.960 0.006 0.000 0.326 77 G C -1.039 173.934 174.900 0.121 0.000 1.127 77 G CA -0.689 44.464 45.100 0.089 0.000 0.885 77 G HN 0.972 nan 8.290 nan 0.000 0.477 78 V N 2.988 123.007 119.914 0.176 0.000 2.448 78 V HA 0.359 4.483 4.120 0.006 0.000 0.295 78 V C -0.117 176.026 176.094 0.080 0.000 1.025 78 V CA -0.558 61.828 62.300 0.143 0.000 0.859 78 V CB 1.606 33.549 31.823 0.200 0.000 0.988 78 V HN 0.634 nan 8.190 nan 0.000 0.431 79 I N 7.984 128.559 120.570 0.009 0.000 2.307 79 I HA 0.310 4.484 4.170 0.006 0.000 0.287 79 I C -2.013 173.989 176.117 -0.191 0.000 1.054 79 I CA -1.733 59.537 61.300 -0.049 0.000 1.218 79 I CB 1.638 39.618 38.000 -0.034 0.000 1.398 79 I HN 0.435 nan 8.210 nan 0.000 0.475 80 P HA 0.075 nan 4.420 nan 0.000 0.271 80 P C -0.761 176.100 177.300 -0.731 0.000 1.218 80 P CA -0.299 62.231 63.100 -0.950 0.000 0.780 80 P CB 0.790 32.013 31.700 -0.794 0.000 0.901 81 D N 0.530 120.295 120.400 -1.058 0.000 2.423 81 D HA 0.381 5.025 4.640 0.006 0.000 0.238 81 D C 1.225 177.464 176.300 -0.103 0.000 1.142 81 D CA 1.409 55.193 54.000 -0.359 0.000 0.884 81 D CB 0.155 40.873 40.800 -0.137 0.000 1.199 81 D HN 0.729 nan 8.370 nan 0.000 0.438 82 G N 1.198 109.986 108.800 -0.021 0.000 2.434 82 G HA2 0.011 3.975 3.960 0.006 0.000 0.671 82 G HA3 0.011 3.975 3.960 0.006 0.000 0.671 82 G C -1.250 173.517 174.900 -0.222 0.000 1.280 82 G CA -0.838 44.256 45.100 -0.010 0.000 0.975 82 G HN 0.486 nan 8.290 nan 0.000 0.510 83 E N 0.082 120.067 120.200 -0.358 0.000 2.336 83 E HA 0.547 4.901 4.350 0.006 0.000 0.267 83 E C -0.666 175.558 176.600 -0.627 0.000 0.906 83 E CA -0.793 55.312 56.400 -0.493 0.000 0.781 83 E CB 1.754 31.316 29.700 -0.230 0.000 1.261 83 E HN 0.742 nan 8.360 nan 0.000 0.436 84 D N 0.288 120.382 120.400 -0.511 0.000 2.414 84 D HA -0.042 4.601 4.640 0.006 0.000 0.251 84 D C 0.759 176.985 176.300 -0.124 0.000 1.252 84 D CA -0.524 53.325 54.000 -0.251 0.000 0.999 84 D CB 0.528 41.258 40.800 -0.116 0.000 1.093 84 D HN 0.545 nan 8.370 nan 0.000 0.515 85 K N -0.803 119.569 120.400 -0.048 0.000 2.442 85 K HA -0.129 4.195 4.320 0.006 0.000 0.199 85 K C 0.198 176.776 176.600 -0.037 0.000 1.044 85 K CA 0.925 57.194 56.287 -0.029 0.000 0.941 85 K CB -0.458 32.039 32.500 -0.005 0.000 0.759 85 K HN 0.226 nan 8.250 nan 0.000 0.472 86 N N 0.556 119.227 118.700 -0.049 0.000 2.273 86 N HA 0.074 4.818 4.740 0.006 0.000 0.231 86 N C 0.534 176.010 175.510 -0.057 0.000 1.134 86 N CA 0.622 53.646 53.050 -0.043 0.000 0.856 86 N CB 1.255 39.721 38.487 -0.035 0.000 1.068 86 N HN 0.502 nan 8.380 nan 0.000 0.510 87 G N 1.082 109.836 108.800 -0.076 0.000 2.196 87 G HA2 -0.339 3.625 3.960 0.006 0.000 0.268 87 G HA3 -0.339 3.625 3.960 0.006 0.000 0.268 87 G C 0.284 175.126 174.900 -0.096 0.000 0.975 87 G CA 0.571 45.622 45.100 -0.082 0.000 0.648 87 G HN 0.342 nan 8.290 nan 0.000 0.538 88 K N 0.827 121.164 120.400 -0.106 0.000 2.087 88 K HA 0.504 4.828 4.320 0.006 0.000 0.255 88 K C -2.342 174.163 176.600 -0.158 0.000 0.988 88 K CA -2.121 54.105 56.287 -0.103 0.000 0.915 88 K CB 1.042 33.499 32.500 -0.071 0.000 1.043 88 K HN -0.025 nan 8.250 nan 0.000 0.457 89 P HA -0.029 nan 4.420 nan 0.000 0.268 89 P C -0.851 176.382 177.300 -0.111 0.000 1.205 89 P CA 0.121 63.140 63.100 -0.135 0.000 0.771 89 P CB 0.403 32.063 31.700 -0.067 0.000 0.858 90 H N 1.916 120.940 119.070 -0.076 0.000 2.929 90 H HA 0.059 4.619 4.556 0.006 0.000 0.358 90 H C 0.836 176.131 175.328 -0.055 0.000 1.111 90 H CA 0.381 56.388 56.048 -0.069 0.000 1.409 90 H CB 0.448 30.150 29.762 -0.100 0.000 1.373 90 H HN 0.268 nan 8.280 nan 0.000 0.610 91 K N 2.053 122.520 120.400 0.111 0.000 2.319 91 K HA 0.061 4.385 4.320 0.006 0.000 0.265 91 K C 0.318 176.938 176.600 0.032 0.000 1.000 91 K CA -0.569 55.746 56.287 0.047 0.000 0.943 91 K CB 0.494 33.014 32.500 0.033 0.000 0.950 91 K HN 0.352 nan 8.250 nan 0.000 0.485 92 L N -0.127 121.107 121.223 0.018 0.000 2.436 92 L HA 0.462 4.806 4.340 0.006 0.000 0.265 92 L C -0.135 176.733 176.870 -0.002 0.000 1.168 92 L CA -0.105 54.745 54.840 0.017 0.000 0.815 92 L CB 0.320 42.393 42.059 0.023 0.000 1.109 92 L HN 0.301 nan 8.230 nan 0.000 0.462 93 R N 2.248 122.754 120.500 0.011 0.000 2.637 93 R HA 0.750 5.094 4.340 0.006 0.000 0.291 93 R C -1.070 175.143 176.300 -0.145 0.000 0.963 93 R CA -0.567 55.483 56.100 -0.083 0.000 0.901 93 R CB 1.635 31.912 30.300 -0.039 0.000 1.160 93 R HN 0.743 nan 8.270 nan 0.000 0.457 94 L N 3.093 124.115 121.223 -0.334 0.000 2.325 94 L HA 0.519 4.862 4.340 0.006 0.000 0.279 94 L C -0.868 175.605 176.870 -0.660 0.000 1.054 94 L CA -0.644 54.008 54.840 -0.312 0.000 0.804 94 L CB 0.791 42.718 42.059 -0.220 0.000 1.200 94 L HN 0.517 nan 8.230 nan 0.000 0.436 95 Y N 0.260 120.490 120.300 -0.116 0.000 2.373 95 Y HA 0.268 4.821 4.550 0.006 0.000 0.336 95 Y C 0.301 176.126 175.900 -0.124 0.000 0.979 95 Y CA -0.649 57.371 58.100 -0.132 0.000 1.080 95 Y CB 2.200 40.614 38.460 -0.076 0.000 1.190 95 Y HN 0.478 nan 8.280 nan 0.000 0.446 96 S N 3.591 119.273 115.700 -0.031 0.000 2.562 96 S HA 0.300 4.774 4.470 0.006 0.000 0.281 96 S C 0.111 174.677 174.600 -0.057 0.000 1.333 96 S CA -0.446 57.724 58.200 -0.051 0.000 1.052 96 S CB 0.184 63.343 63.200 -0.069 0.000 0.884 96 S HN 0.430 nan 8.310 nan 0.000 0.506 97 I N 2.185 122.686 120.570 -0.114 0.000 2.496 97 I HA 0.130 4.303 4.170 0.006 0.000 0.285 97 I C 1.064 177.095 176.117 -0.143 0.000 1.080 97 I CA -0.131 61.053 61.300 -0.194 0.000 1.404 97 I CB 0.877 38.657 38.000 -0.366 0.000 1.403 97 I HN 0.798 nan 8.210 nan 0.000 0.539 98 A N 4.607 127.336 122.820 -0.151 0.000 2.308 98 A HA 0.183 4.507 4.320 0.006 0.000 0.217 98 A C 0.723 178.178 177.584 -0.214 0.000 1.216 98 A CA 0.044 51.997 52.037 -0.140 0.000 0.864 98 A CB -0.119 18.840 19.000 -0.067 0.000 0.902 98 A HN 0.698 nan 8.150 nan 0.000 0.499 99 S N -0.045 115.544 115.700 -0.184 0.000 2.568 99 S HA 0.620 5.093 4.470 0.006 0.000 0.302 99 S C 0.202 174.815 174.600 0.021 0.000 1.082 99 S CA 0.060 58.129 58.200 -0.218 0.000 1.009 99 S CB 1.455 64.557 63.200 -0.162 0.000 1.069 99 S HN 0.684 nan 8.310 nan 0.000 0.500 100 S N 1.232 116.950 115.700 0.029 0.000 2.617 100 S HA 0.529 5.002 4.470 0.006 0.000 0.259 100 S C 1.527 176.231 174.600 0.173 0.000 1.301 100 S CA -0.363 57.937 58.200 0.166 0.000 0.984 100 S CB 0.055 63.396 63.200 0.234 0.000 0.954 100 S HN 1.400 nan 8.310 nan 0.000 0.572 101 A N 0.513 123.340 122.820 0.012 0.000 1.948 101 A HA -0.018 4.305 4.320 0.006 0.000 0.220 101 A C 2.162 179.633 177.584 -0.188 0.000 1.177 101 A CA 1.502 53.343 52.037 -0.327 0.000 0.636 101 A CB -1.074 17.763 19.000 -0.271 0.000 0.815 101 A HN 0.804 nan 8.150 nan 0.000 0.449 102 L N -1.796 119.442 121.223 0.026 0.000 2.240 102 L HA 0.235 4.578 4.340 0.006 0.000 0.211 102 L C 1.376 178.313 176.870 0.110 0.000 1.106 102 L CA 0.508 55.395 54.840 0.078 0.000 0.793 102 L CB -0.740 41.406 42.059 0.144 0.000 0.927 102 L HN 0.684 nan 8.230 nan 0.000 0.446 103 G N -0.190 108.679 108.800 0.115 0.000 2.661 103 G HA2 -0.217 3.747 3.960 0.006 0.000 0.685 103 G HA3 -0.217 3.747 3.960 0.006 0.000 0.685 103 G C -0.309 174.544 174.900 -0.079 0.000 1.298 103 G CA -0.244 44.893 45.100 0.062 0.000 0.855 103 G HN 0.048 nan 8.290 nan 0.000 0.560 104 D N -0.512 119.701 120.400 -0.312 0.000 2.263 104 D HA 0.028 4.672 4.640 0.006 0.000 0.208 104 D C 1.854 177.833 176.300 -0.536 0.000 0.971 104 D CA 1.399 55.011 54.000 -0.646 0.000 0.867 104 D CB -0.108 40.204 40.800 -0.814 0.000 0.929 104 D HN 0.321 nan 8.370 nan 0.000 0.492 105 F N -1.056 118.936 119.950 0.070 0.000 2.653 105 F HA 0.315 4.846 4.527 0.006 0.000 0.304 105 F C 1.868 177.723 175.800 0.092 0.000 1.092 105 F CA 0.005 58.056 58.000 0.085 0.000 1.279 105 F CB 0.450 39.477 39.000 0.045 0.000 1.044 105 F HN -0.060 nan 8.300 nan 0.000 0.564 106 G N 1.190 110.121 108.800 0.218 0.000 2.168 106 G HA2 -0.375 3.589 3.960 0.006 0.000 0.263 106 G HA3 -0.375 3.589 3.960 0.006 0.000 0.263 106 G C 0.652 175.629 174.900 0.128 0.000 0.977 106 G CA 0.873 46.076 45.100 0.171 0.000 0.659 106 G HN 0.490 nan 8.290 nan 0.000 0.533 107 D N -1.185 119.295 120.400 0.134 0.000 2.398 107 D HA 0.492 5.136 4.640 0.006 0.000 0.210 107 D C 1.479 177.802 176.300 0.039 0.000 1.094 107 D CA 0.730 54.776 54.000 0.076 0.000 0.839 107 D CB -0.412 40.427 40.800 0.064 0.000 0.963 107 D HN 1.559 nan 8.370 nan 0.000 0.506 108 A N 0.295 123.145 122.820 0.049 0.000 2.860 108 A HA -0.293 4.031 4.320 0.006 0.000 0.267 108 A C 1.157 178.699 177.584 -0.069 0.000 1.421 108 A CA 1.513 53.558 52.037 0.014 0.000 0.831 108 A CB -2.466 16.532 19.000 -0.004 0.000 1.041 108 A HN 0.403 nan 8.150 nan 0.000 0.623 109 K N -0.424 119.902 120.400 -0.123 0.000 2.402 109 K HA 0.194 4.518 4.320 0.006 0.000 0.204 109 K C 0.609 176.939 176.600 -0.450 0.000 1.056 109 K CA 0.778 56.828 56.287 -0.395 0.000 1.069 109 K CB 0.674 33.056 32.500 -0.196 0.000 0.888 109 K HN 0.920 nan 8.250 nan 0.000 0.546 110 S N -0.378 115.316 115.700 -0.010 0.000 2.638 110 S HA 0.626 5.099 4.470 0.006 0.000 0.302 110 S C -0.866 173.999 174.600 0.441 0.000 1.096 110 S CA -0.766 57.577 58.200 0.238 0.000 0.953 110 S CB 2.348 65.718 63.200 0.283 0.000 1.107 110 S HN -0.099 nan 8.310 nan 0.000 0.503 111 V N 0.942 121.049 119.914 0.322 0.000 2.760 111 V HA 0.778 4.901 4.120 0.006 0.000 0.309 111 V C -1.113 174.899 176.094 -0.136 0.000 1.077 111 V CA -0.219 62.143 62.300 0.103 0.000 0.910 111 V CB 2.114 33.917 31.823 -0.033 0.000 1.008 111 V HN 1.121 nan 8.190 nan 0.000 0.424 112 S N 6.786 122.342 115.700 -0.240 0.000 2.532 112 S HA 0.809 5.283 4.470 0.006 0.000 0.301 112 S C -0.865 173.492 174.600 -0.406 0.000 1.083 112 S CA -0.605 57.349 58.200 -0.411 0.000 1.025 112 S CB 1.607 64.594 63.200 -0.355 0.000 1.056 112 S HN 0.689 nan 8.310 nan 0.000 0.494 113 L N 1.048 121.960 121.223 -0.518 0.000 2.341 113 L HA 0.646 4.990 4.340 0.006 0.000 0.267 113 L C -0.824 175.914 176.870 -0.219 0.000 1.009 113 L CA -0.816 53.839 54.840 -0.307 0.000 0.819 113 L CB 1.903 43.786 42.059 -0.293 0.000 1.323 113 L HN 0.671 nan 8.230 nan 0.000 0.425 114 C N 2.831 122.132 119.300 0.002 0.000 2.293 114 C HA 0.766 5.230 4.460 0.006 0.000 0.323 114 C C -0.407 174.671 174.990 0.147 0.000 1.240 114 C CA -0.287 58.826 59.018 0.158 0.000 1.497 114 C CB 0.271 28.186 27.740 0.290 0.000 2.171 114 C HN 0.516 nan 8.230 nan 0.000 0.465 115 V N 6.719 126.716 119.914 0.137 0.000 2.531 115 V HA 0.461 4.585 4.120 0.006 0.000 0.301 115 V C -0.171 176.055 176.094 0.220 0.000 1.034 115 V CA -0.686 61.709 62.300 0.158 0.000 0.865 115 V CB 1.729 33.553 31.823 0.002 0.000 0.995 115 V HN 0.791 nan 8.190 nan 0.000 0.424 116 K N 3.930 124.467 120.400 0.227 0.000 2.201 116 K HA 0.424 4.748 4.320 0.006 0.000 0.278 116 K C 0.048 176.770 176.600 0.204 0.000 1.027 116 K CA -0.696 55.722 56.287 0.219 0.000 0.909 116 K CB 0.947 33.564 32.500 0.195 0.000 1.062 116 K HN 0.643 nan 8.250 nan 0.000 0.465 117 R N 4.327 124.952 120.500 0.209 0.000 2.316 117 R HA 0.067 4.411 4.340 0.006 0.000 0.314 117 R C -0.644 175.743 176.300 0.146 0.000 1.069 117 R CA -0.455 55.735 56.100 0.150 0.000 0.959 117 R CB 0.276 30.672 30.300 0.159 0.000 0.987 117 R HN 0.401 nan 8.270 nan 0.000 0.446 118 L N 7.058 128.367 121.223 0.143 0.000 2.265 118 L HA 0.392 4.735 4.340 0.006 0.000 0.288 118 L C -1.018 175.953 176.870 0.169 0.000 1.058 118 L CA -0.001 54.943 54.840 0.172 0.000 0.809 118 L CB 0.977 43.152 42.059 0.193 0.000 1.179 118 L HN 0.494 nan 8.230 nan 0.000 0.429 119 I N 6.957 127.632 120.570 0.174 0.000 2.512 119 I HA 0.373 4.547 4.170 0.006 0.000 0.287 119 I C -0.724 175.496 176.117 0.171 0.000 1.069 119 I CA -0.503 60.856 61.300 0.099 0.000 1.056 119 I CB 1.282 39.316 38.000 0.057 0.000 1.229 119 I HN 0.700 nan 8.210 nan 0.000 0.429 120 Y N 2.735 123.057 120.300 0.037 0.000 2.818 120 Y HA 0.860 5.415 4.550 0.008 0.000 0.322 120 Y C -0.389 175.528 175.900 0.029 0.000 1.323 120 Y CA -1.238 56.883 58.100 0.034 0.000 1.090 120 Y CB 1.001 39.482 38.460 0.034 0.000 1.328 120 Y HN 0.489 nan 8.280 nan 0.000 0.482 121 T N 0.429 115.070 114.554 0.145 0.000 2.841 121 T HA 0.473 4.827 4.350 0.006 0.000 0.283 121 T C -0.539 174.261 174.700 0.168 0.000 1.000 121 T CA -0.960 61.169 62.100 0.049 0.000 0.977 121 T CB 1.304 70.207 68.868 0.058 0.000 0.979 121 T HN 0.930 nan 8.240 nan 0.000 0.446 122 N N 1.769 120.520 118.700 0.085 0.000 2.374 122 N HA 0.082 4.826 4.740 0.006 0.000 0.284 122 N C 0.919 176.484 175.510 0.091 0.000 1.280 122 N CA -0.294 52.838 53.050 0.137 0.000 0.963 122 N CB 0.115 38.653 38.487 0.085 0.000 1.141 122 N HN 0.753 nan 8.380 nan 0.000 0.565 123 D N -1.040 119.406 120.400 0.077 0.000 2.123 123 D HA -0.196 4.448 4.640 0.006 0.000 0.196 123 D C 1.190 177.513 176.300 0.038 0.000 0.992 123 D CA 1.809 55.840 54.000 0.053 0.000 0.833 123 D CB -0.745 40.082 40.800 0.044 0.000 0.954 123 D HN 0.629 nan 8.370 nan 0.000 0.455 124 A N -0.133 122.706 122.820 0.032 0.000 2.252 124 A HA 0.426 4.749 4.320 0.006 0.000 0.207 124 A C 1.911 179.506 177.584 0.018 0.000 1.194 124 A CA 0.983 53.033 52.037 0.022 0.000 0.809 124 A CB -0.826 18.184 19.000 0.017 0.000 0.814 124 A HN 0.588 nan 8.150 nan 0.000 0.482 125 G N -0.760 108.055 108.800 0.024 0.000 2.162 125 G HA2 -0.265 3.698 3.960 0.006 0.000 0.260 125 G HA3 -0.265 3.698 3.960 0.006 0.000 0.260 125 G C -0.078 174.826 174.900 0.006 0.000 0.976 125 G CA 0.459 45.571 45.100 0.019 0.000 0.655 125 G HN 0.655 nan 8.290 nan 0.000 0.533 126 E N 0.839 121.038 120.200 -0.002 0.000 2.313 126 E HA 0.436 4.790 4.350 0.006 0.000 0.276 126 E C 0.160 176.724 176.600 -0.060 0.000 1.031 126 E CA -0.078 56.308 56.400 -0.024 0.000 0.857 126 E CB 0.680 30.366 29.700 -0.023 0.000 1.040 126 E HN 0.118 nan 8.360 nan 0.000 0.408 127 T N 4.179 118.691 114.554 -0.071 0.000 2.752 127 T HA 0.176 4.529 4.350 0.006 0.000 0.295 127 T C 0.031 174.612 174.700 -0.199 0.000 0.923 127 T CA -0.295 61.733 62.100 -0.119 0.000 1.112 127 T CB -0.004 68.820 68.868 -0.074 0.000 0.884 127 T HN 0.198 nan 8.240 nan 0.000 0.525 128 I N 3.754 124.086 120.570 -0.397 0.000 2.412 128 I HA 0.415 4.589 4.170 0.006 0.000 0.296 128 I C 0.370 176.192 176.117 -0.492 0.000 0.987 128 I CA -1.069 59.916 61.300 -0.526 0.000 1.180 128 I CB 1.425 38.868 38.000 -0.928 0.000 1.340 128 I HN 0.473 nan 8.210 nan 0.000 0.455 129 K N 3.723 123.982 120.400 -0.236 0.000 2.206 129 K HA 0.555 4.879 4.320 0.006 0.000 0.264 129 K C 0.320 176.916 176.600 -0.007 0.000 0.967 129 K CA -0.682 55.550 56.287 -0.092 0.000 0.844 129 K CB 2.009 34.481 32.500 -0.046 0.000 1.099 129 K HN 0.809 nan 8.250 nan 0.000 0.441 130 G N 1.219 110.080 108.800 0.101 0.000 2.432 130 G HA2 0.084 4.048 3.960 0.006 0.000 0.239 130 G HA3 0.084 4.048 3.960 0.006 0.000 0.239 130 G C 1.090 176.026 174.900 0.060 0.000 1.291 130 G CA -0.606 44.579 45.100 0.141 0.000 0.863 130 G HN 0.365 nan 8.290 nan 0.000 0.560 131 V N 1.891 121.815 119.914 0.016 0.000 2.223 131 V HA -0.235 3.889 4.120 0.006 0.000 0.244 131 V C 2.912 178.978 176.094 -0.047 0.000 1.045 131 V CA 2.215 64.468 62.300 -0.079 0.000 1.000 131 V CB -0.823 30.849 31.823 -0.253 0.000 0.635 131 V HN 0.883 nan 8.190 nan 0.000 0.445 132 C N 0.579 119.870 119.300 -0.014 0.000 2.466 132 C HA -0.093 4.371 4.460 0.006 0.000 0.278 132 C C 3.372 178.466 174.990 0.173 0.000 1.288 132 C CA 1.275 60.348 59.018 0.092 0.000 1.722 132 C CB -1.009 26.819 27.740 0.146 0.000 2.017 132 C HN 0.800 nan 8.230 nan 0.000 0.488 133 S N 0.846 116.641 115.700 0.158 0.000 2.368 133 S HA -0.152 4.322 4.470 0.006 0.000 0.224 133 S C 1.620 176.237 174.600 0.029 0.000 1.029 133 S CA 1.635 59.907 58.200 0.119 0.000 0.988 133 S CB -0.772 62.525 63.200 0.161 0.000 0.838 133 S HN 0.725 nan 8.310 nan 0.000 0.462 134 N N 0.687 119.408 118.700 0.036 0.000 2.244 134 N HA -0.010 4.734 4.740 0.006 0.000 0.183 134 N C 1.449 176.937 175.510 -0.036 0.000 1.016 134 N CA 1.256 54.292 53.050 -0.024 0.000 0.866 134 N CB -0.356 38.129 38.487 -0.004 0.000 0.980 134 N HN 0.559 nan 8.380 nan 0.000 0.430 135 F N 2.121 122.000 119.950 -0.118 0.000 2.113 135 F HA -0.038 4.492 4.527 0.005 0.000 0.297 135 F C 2.109 177.819 175.800 -0.149 0.000 1.103 135 F CA 0.976 58.902 58.000 -0.124 0.000 1.248 135 F CB -0.426 38.507 39.000 -0.112 0.000 0.999 135 F HN -0.129 nan 8.300 nan 0.000 0.475 136 L N -0.453 120.651 121.223 -0.198 0.000 2.017 136 L HA -0.258 4.086 4.340 0.006 0.000 0.208 136 L C 2.532 179.179 176.870 -0.371 0.000 1.073 136 L CA 1.353 56.003 54.840 -0.316 0.000 0.745 136 L CB -0.971 40.981 42.059 -0.179 0.000 0.894 136 L HN 0.255 nan 8.230 nan 0.000 0.432 137 C N -0.396 118.661 119.300 -0.405 0.000 2.449 137 C HA -0.095 4.369 4.460 0.006 0.000 0.283 137 C C 1.972 176.435 174.990 -0.878 0.000 1.453 137 C CA 0.302 58.857 59.018 -0.772 0.000 1.779 137 C CB -0.933 26.261 27.740 -0.910 0.000 1.779 137 C HN 0.496 nan 8.230 nan 0.000 0.546 138 D N 0.295 120.366 120.400 -0.548 0.000 2.354 138 D HA 0.160 4.804 4.640 0.006 0.000 0.209 138 D C 0.667 176.745 176.300 -0.370 0.000 1.015 138 D CA 0.148 53.888 54.000 -0.433 0.000 0.867 138 D CB -0.047 40.587 40.800 -0.276 0.000 0.933 138 D HN 0.422 nan 8.370 nan 0.000 0.520 139 L N 1.480 122.455 121.223 -0.414 0.000 2.514 139 L HA -0.029 4.315 4.340 0.006 0.000 0.280 139 L C 0.967 177.728 176.870 -0.182 0.000 1.223 139 L CA 0.619 55.264 54.840 -0.325 0.000 0.864 139 L CB 0.441 42.309 42.059 -0.319 0.000 1.118 139 L HN -0.320 nan 8.230 nan 0.000 0.494 140 K N 3.361 123.685 120.400 -0.127 0.000 2.208 140 K HA 0.458 4.781 4.320 0.006 0.000 0.247 140 K C -2.383 174.202 176.600 -0.026 0.000 0.953 140 K CA -2.026 54.226 56.287 -0.059 0.000 0.837 140 K CB 1.425 33.893 32.500 -0.054 0.000 1.131 140 K HN 0.169 nan 8.250 nan 0.000 0.431 141 P HA -0.039 nan 4.420 nan 0.000 0.262 141 P C 0.639 177.940 177.300 0.002 0.000 1.182 141 P CA 1.124 64.237 63.100 0.022 0.000 0.761 141 P CB 0.353 32.070 31.700 0.028 0.000 0.795 142 G N 1.945 110.747 108.800 0.003 0.000 2.232 142 G HA2 -0.171 3.793 3.960 0.006 0.000 0.226 142 G HA3 -0.171 3.793 3.960 0.006 0.000 0.226 142 G C 0.440 175.319 174.900 -0.035 0.000 0.996 142 G CA -0.052 45.040 45.100 -0.014 0.000 0.626 142 G HN 0.837 nan 8.290 nan 0.000 0.509 143 A N 0.675 123.464 122.820 -0.052 0.000 2.445 143 A HA 0.582 4.905 4.320 0.006 0.000 0.242 143 A C 0.519 178.037 177.584 -0.110 0.000 1.075 143 A CA 0.303 52.290 52.037 -0.084 0.000 0.777 143 A CB 0.254 19.179 19.000 -0.126 0.000 1.013 143 A HN 0.477 nan 8.150 nan 0.000 0.493 144 E N -0.117 120.020 120.200 -0.105 0.000 2.318 144 E HA 0.478 4.832 4.350 0.006 0.000 0.265 144 E C -1.020 175.481 176.600 -0.164 0.000 1.069 144 E CA -0.474 55.846 56.400 -0.134 0.000 0.893 144 E CB 1.760 31.397 29.700 -0.105 0.000 1.076 144 E HN 0.404 nan 8.360 nan 0.000 0.414 145 V N 1.744 121.517 119.914 -0.236 0.000 2.817 145 V HA 0.192 4.316 4.120 0.006 0.000 0.303 145 V C -1.563 174.409 176.094 -0.203 0.000 1.151 145 V CA -0.811 61.350 62.300 -0.232 0.000 0.929 145 V CB 1.927 33.405 31.823 -0.576 0.000 1.030 145 V HN 0.544 nan 8.190 nan 0.000 0.427 146 K N 6.930 127.266 120.400 -0.108 0.000 2.285 146 K HA 0.617 4.940 4.320 0.006 0.000 0.286 146 K C -1.058 175.508 176.600 -0.056 0.000 1.072 146 K CA -0.172 56.056 56.287 -0.098 0.000 0.913 146 K CB 1.072 33.530 32.500 -0.070 0.000 1.067 146 K HN 0.524 nan 8.250 nan 0.000 0.479 147 L N 2.250 123.448 121.223 -0.041 0.000 2.346 147 L HA 0.480 4.823 4.340 0.006 0.000 0.274 147 L C 0.372 177.276 176.870 0.056 0.000 1.007 147 L CA -0.767 54.083 54.840 0.016 0.000 0.818 147 L CB 2.054 44.134 42.059 0.035 0.000 1.284 147 L HN 0.719 nan 8.230 nan 0.000 0.424 148 T N -1.306 113.303 114.554 0.092 0.000 2.907 148 T HA 0.943 5.296 4.350 0.006 0.000 0.290 148 T C 0.049 174.832 174.700 0.140 0.000 1.066 148 T CA -0.107 62.086 62.100 0.156 0.000 1.012 148 T CB 2.178 71.117 68.868 0.118 0.000 1.184 148 T HN 1.135 nan 8.240 nan 0.000 0.522 149 G N 0.989 109.888 108.800 0.164 0.000 2.428 149 G HA2 0.133 4.097 3.960 0.006 0.000 0.202 149 G HA3 0.133 4.097 3.960 0.006 0.000 0.202 149 G C -3.188 171.804 174.900 0.153 0.000 1.247 149 G CA -0.601 44.569 45.100 0.118 0.000 1.020 149 G HN 0.864 nan 8.290 nan 0.000 0.529 150 P HA 0.495 nan 4.420 nan 0.000 0.272 150 P C -0.322 177.013 177.300 0.058 0.000 1.230 150 P CA -0.320 62.826 63.100 0.076 0.000 0.788 150 P CB 1.164 32.925 31.700 0.102 0.000 0.949 151 V N 1.406 121.345 119.914 0.041 0.000 2.604 151 V HA 0.844 4.968 4.120 0.006 0.000 0.305 151 V C 0.288 176.403 176.094 0.035 0.000 1.043 151 V CA 0.114 62.434 62.300 0.033 0.000 0.888 151 V CB 1.063 32.898 31.823 0.020 0.000 0.995 151 V HN 0.983 nan 8.190 nan 0.000 0.429 152 G N 3.946 112.769 108.800 0.038 0.000 2.742 152 G HA2 -0.022 3.942 3.960 0.006 0.000 0.686 152 G HA3 -0.022 3.942 3.960 0.006 0.000 0.686 152 G C -0.515 174.420 174.900 0.058 0.000 1.220 152 G CA -0.178 44.950 45.100 0.048 0.000 0.783 152 G HN 0.684 nan 8.290 nan 0.000 0.646 153 K N 0.186 120.624 120.400 0.065 0.000 2.544 153 K HA 0.130 4.454 4.320 0.006 0.000 0.213 153 K C 1.764 178.424 176.600 0.100 0.000 1.392 153 K CA 0.480 56.809 56.287 0.071 0.000 0.980 153 K CB 0.732 33.264 32.500 0.053 0.000 1.177 153 K HN 0.443 nan 8.250 nan 0.000 0.570 154 E N 1.192 121.455 120.200 0.105 0.000 2.118 154 E HA -0.101 4.252 4.350 0.006 0.000 0.195 154 E C 1.187 177.916 176.600 0.215 0.000 0.992 154 E CA 1.421 57.898 56.400 0.129 0.000 0.804 154 E CB 0.192 29.954 29.700 0.105 0.000 0.741 154 E HN 0.039 nan 8.360 nan 0.000 0.458 155 M N 0.723 120.472 119.600 0.249 0.000 2.549 155 M HA 0.235 4.719 4.480 0.006 0.000 0.273 155 M C -0.264 176.307 176.300 0.451 0.000 1.213 155 M CA -0.117 55.431 55.300 0.414 0.000 0.976 155 M CB -0.282 32.484 32.600 0.277 0.000 1.457 155 M HN 0.031 nan 8.290 nan 0.000 0.485 156 L N 0.464 121.863 121.223 0.292 0.000 2.476 156 L HA 0.229 4.573 4.340 0.006 0.000 0.264 156 L C 0.747 177.623 176.870 0.009 0.000 1.224 156 L CA -0.043 54.872 54.840 0.125 0.000 0.821 156 L CB 0.378 42.468 42.059 0.051 0.000 1.101 156 L HN 0.217 nan 8.230 nan 0.000 0.488 157 M N 1.640 121.026 119.600 -0.357 0.000 2.228 157 M HA 0.261 4.745 4.480 0.006 0.000 0.326 157 M C -2.188 173.930 176.300 -0.304 0.000 1.122 157 M CA -1.485 53.454 55.300 -0.601 0.000 1.161 157 M CB 0.490 32.583 32.600 -0.845 0.000 1.437 157 M HN 0.248 nan 8.290 nan 0.000 0.465 158 P HA 0.135 nan 4.420 nan 0.000 0.274 158 P C -0.473 176.696 177.300 -0.218 0.000 1.231 158 P CA -0.115 62.739 63.100 -0.411 0.000 0.790 158 P CB 0.622 31.798 31.700 -0.873 0.000 0.951 159 K N 0.261 120.587 120.400 -0.124 0.000 2.057 159 K HA -0.087 4.237 4.320 0.006 0.000 0.206 159 K C 0.653 177.282 176.600 0.049 0.000 1.050 159 K CA 0.882 57.150 56.287 -0.031 0.000 0.935 159 K CB -0.316 32.186 32.500 0.004 0.000 0.715 159 K HN 0.551 nan 8.250 nan 0.000 0.439 160 D N 1.396 121.820 120.400 0.040 0.000 2.479 160 D HA -0.050 4.594 4.640 0.006 0.000 0.257 160 D C -1.646 174.734 176.300 0.133 0.000 1.230 160 D CA -1.258 52.796 54.000 0.091 0.000 0.912 160 D CB 1.087 41.972 40.800 0.142 0.000 1.130 160 D HN 0.055 nan 8.370 nan 0.000 0.515 161 P HA -0.035 nan 4.420 nan 0.000 0.236 161 P C -0.024 177.160 177.300 -0.193 0.000 1.177 161 P CA 0.637 63.715 63.100 -0.036 0.000 0.773 161 P CB 0.291 31.852 31.700 -0.232 0.000 0.878 162 N N -0.419 118.211 118.700 -0.118 0.000 2.214 162 N HA 0.246 4.990 4.740 0.006 0.000 0.214 162 N C 0.395 175.886 175.510 -0.031 0.000 1.132 162 N CA -0.360 52.579 53.050 -0.185 0.000 0.856 162 N CB 0.212 38.630 38.487 -0.114 0.000 1.020 162 N HN 0.066 nan 8.380 nan 0.000 0.509 163 A N 0.423 123.330 122.820 0.145 0.000 2.425 163 A HA 0.236 4.560 4.320 0.006 0.000 0.242 163 A C 0.400 178.196 177.584 0.354 0.000 1.077 163 A CA 0.260 52.490 52.037 0.322 0.000 0.781 163 A CB 0.229 19.482 19.000 0.422 0.000 1.020 163 A HN 0.123 nan 8.150 nan 0.000 0.494 164 T N 2.159 116.920 114.554 0.346 0.000 2.743 164 T HA 0.499 4.853 4.350 0.006 0.000 0.293 164 T C -0.206 174.720 174.700 0.377 0.000 0.945 164 T CA 0.350 62.641 62.100 0.318 0.000 1.030 164 T CB -0.160 68.844 68.868 0.227 0.000 0.912 164 T HN 0.384 nan 8.240 nan 0.000 0.483 165 I N 4.739 125.521 120.570 0.353 0.000 2.382 165 I HA 0.437 4.611 4.170 0.006 0.000 0.286 165 I C -0.432 175.762 176.117 0.127 0.000 1.002 165 I CA -0.700 60.771 61.300 0.286 0.000 1.135 165 I CB 1.392 39.520 38.000 0.214 0.000 1.288 165 I HN 0.457 nan 8.210 nan 0.000 0.448 166 I N 6.872 127.399 120.570 -0.072 0.000 2.336 166 I HA 0.421 4.595 4.170 0.006 0.000 0.292 166 I C -0.297 175.580 176.117 -0.401 0.000 0.991 166 I CA -0.214 60.874 61.300 -0.354 0.000 1.227 166 I CB 1.329 38.747 38.000 -0.970 0.000 1.366 166 I HN 0.448 nan 8.210 nan 0.000 0.466 167 M N 7.565 126.914 119.600 -0.419 0.000 2.253 167 M HA 0.517 5.001 4.480 0.006 0.000 0.314 167 M C -1.281 174.686 176.300 -0.555 0.000 1.019 167 M CA -0.385 54.430 55.300 -0.807 0.000 0.932 167 M CB 1.859 33.694 32.600 -1.276 0.000 1.606 167 M HN 0.344 nan 8.290 nan 0.000 0.430 168 L N 2.986 123.975 121.223 -0.389 0.000 2.345 168 L HA 0.818 5.162 4.340 0.006 0.000 0.274 168 L C 0.110 177.083 176.870 0.172 0.000 0.999 168 L CA -0.620 54.181 54.840 -0.065 0.000 0.849 168 L CB 1.418 43.427 42.059 -0.084 0.000 1.220 168 L HN 0.794 nan 8.230 nan 0.000 0.422 169 G N 0.824 109.786 108.800 0.270 0.000 2.481 169 G HA2 0.741 4.705 3.960 0.006 0.000 0.315 169 G HA3 0.741 4.705 3.960 0.006 0.000 0.315 169 G C -0.697 174.326 174.900 0.205 0.000 1.231 169 G CA -0.480 44.818 45.100 0.330 0.000 0.968 169 G HN 0.384 nan 8.290 nan 0.000 0.482 170 T N -1.211 113.424 114.554 0.136 0.000 2.841 170 T HA 0.690 5.044 4.350 0.006 0.000 0.283 170 T C 1.093 175.858 174.700 0.108 0.000 1.000 170 T CA 0.429 62.598 62.100 0.115 0.000 0.977 170 T CB 1.412 70.318 68.868 0.062 0.000 0.979 170 T HN 2.204 nan 8.240 nan 0.000 0.446 171 G N 3.167 112.049 108.800 0.136 0.000 2.660 171 G HA2 -0.409 3.555 3.960 0.006 0.000 0.321 171 G HA3 -0.409 3.555 3.960 0.006 0.000 0.321 171 G C 1.215 176.215 174.900 0.167 0.000 1.246 171 G CA 1.521 46.703 45.100 0.136 0.000 1.000 171 G HN 1.867 nan 8.290 nan 0.000 0.550 172 T N -0.658 114.005 114.554 0.183 0.000 3.113 172 T HA 0.288 4.642 4.350 0.006 0.000 0.263 172 T C 2.326 177.154 174.700 0.212 0.000 1.143 172 T CA 1.441 63.679 62.100 0.229 0.000 1.090 172 T CB -0.293 68.744 68.868 0.281 0.000 0.922 172 T HN 1.686 nan 8.240 nan 0.000 0.521 173 G N 1.274 110.163 108.800 0.148 0.000 2.559 173 G HA2 -0.054 3.910 3.960 0.006 0.000 0.216 173 G HA3 -0.054 3.910 3.960 0.006 0.000 0.216 173 G C 1.241 176.122 174.900 -0.031 0.000 1.126 173 G CA 0.376 45.505 45.100 0.048 0.000 0.778 173 G HN 0.520 nan 8.290 nan 0.000 0.543 174 I N 1.581 122.233 120.570 0.137 0.000 2.567 174 I HA -0.013 4.161 4.170 0.006 0.000 0.257 174 I C 2.811 178.968 176.117 0.067 0.000 1.184 174 I CA 0.621 62.059 61.300 0.230 0.000 1.451 174 I CB -0.379 37.891 38.000 0.450 0.000 1.089 174 I HN 0.182 nan 8.210 nan 0.000 0.441 175 A N 2.060 124.896 122.820 0.027 0.000 1.884 175 A HA -0.177 4.147 4.320 0.006 0.000 0.219 175 A C 0.110 177.561 177.584 -0.221 0.000 1.197 175 A CA 2.427 54.443 52.037 -0.035 0.000 0.637 175 A CB -2.386 16.623 19.000 0.015 0.000 0.827 175 A HN 0.463 nan 8.150 nan 0.000 0.450 176 P HA -0.068 nan 4.420 nan 0.000 0.225 176 P C 0.911 177.779 177.300 -0.719 0.000 1.156 176 P CA 0.753 63.514 63.100 -0.565 0.000 0.787 176 P CB -0.188 31.105 31.700 -0.678 0.000 0.802 177 F N 0.756 120.452 119.950 -0.423 0.000 2.293 177 F HA 0.108 4.638 4.527 0.005 0.000 0.297 177 F C 2.822 178.574 175.800 -0.080 0.000 1.089 177 F CA 0.203 57.948 58.000 -0.424 0.000 1.377 177 F CB -1.490 37.345 39.000 -0.276 0.000 1.051 177 F HN -0.131 nan 8.300 nan 0.000 0.511 178 R N 0.050 120.645 120.500 0.159 0.000 2.081 178 R HA -0.153 4.190 4.340 0.006 0.000 0.235 178 R C 2.553 178.952 176.300 0.165 0.000 1.131 178 R CA 1.501 57.734 56.100 0.222 0.000 0.960 178 R CB -0.456 29.788 30.300 -0.094 0.000 0.856 178 R HN 0.211 nan 8.270 nan 0.000 0.436 179 S N -0.239 115.493 115.700 0.053 0.000 2.353 179 S HA -0.151 4.322 4.470 0.006 0.000 0.222 179 S C 1.719 176.488 174.600 0.282 0.000 1.035 179 S CA 1.302 59.577 58.200 0.124 0.000 1.025 179 S CB -0.363 62.902 63.200 0.108 0.000 0.902 179 S HN 0.365 nan 8.310 nan 0.000 0.440 180 F N 1.795 121.745 119.950 -0.001 0.000 2.065 180 F HA -0.062 4.469 4.527 0.007 0.000 0.298 180 F C 2.232 177.964 175.800 -0.113 0.000 1.112 180 F CA 0.908 58.853 58.000 -0.090 0.000 1.212 180 F CB -1.284 37.647 39.000 -0.115 0.000 0.975 180 F HN 0.219 nan 8.300 nan 0.000 0.476 181 L N -2.561 118.768 121.223 0.177 0.000 2.093 181 L HA -0.216 4.127 4.340 0.006 0.000 0.208 181 L C 2.344 179.184 176.870 -0.050 0.000 1.085 181 L CA 0.970 55.811 54.840 0.002 0.000 0.755 181 L CB -0.776 41.297 42.059 0.022 0.000 0.904 181 L HN 0.144 nan 8.230 nan 0.000 0.435 182 W N 0.825 122.064 121.300 -0.101 0.000 2.355 182 W HA -0.189 4.475 4.660 0.006 0.000 0.309 182 W C 2.777 179.311 176.519 0.025 0.000 1.206 182 W CA 1.389 58.705 57.345 -0.050 0.000 1.284 182 W CB -0.287 29.212 29.460 0.065 0.000 1.145 182 W HN 0.036 nan 8.180 nan 0.000 0.502 183 K N -0.240 120.289 120.400 0.215 0.000 2.032 183 K HA -0.226 4.097 4.320 0.006 0.000 0.209 183 K C 2.001 178.643 176.600 0.070 0.000 1.048 183 K CA 1.939 58.310 56.287 0.141 0.000 0.927 183 K CB -0.472 31.993 32.500 -0.058 0.000 0.712 183 K HN 0.093 nan 8.250 nan 0.000 0.441 184 M N -0.707 118.802 119.600 -0.151 0.000 2.086 184 M HA -0.141 4.343 4.480 0.006 0.000 0.261 184 M C 1.408 177.401 176.300 -0.511 0.000 1.067 184 M CA 1.762 56.812 55.300 -0.417 0.000 1.116 184 M CB -0.027 31.945 32.600 -1.047 0.000 1.348 184 M HN 0.101 nan 8.290 nan 0.000 0.407 185 F N -3.089 116.791 119.950 -0.115 0.000 2.727 185 F HA 0.180 4.711 4.527 0.006 0.000 0.302 185 F C 1.154 176.952 175.800 -0.002 0.000 1.107 185 F CA -0.007 57.910 58.000 -0.139 0.000 1.277 185 F CB 0.290 39.069 39.000 -0.368 0.000 1.079 185 F HN -0.036 nan 8.300 nan 0.000 0.594 186 F N 0.488 120.397 119.950 -0.069 0.000 2.682 186 F HA 0.317 4.848 4.527 0.007 0.000 0.308 186 F C 0.349 176.081 175.800 -0.112 0.000 1.093 186 F CA -0.521 57.346 58.000 -0.222 0.000 1.244 186 F CB -0.371 38.226 39.000 -0.672 0.000 1.052 186 F HN -0.102 nan 8.300 nan 0.000 0.573 187 E N -0.018 120.281 120.200 0.165 0.000 2.336 187 E HA 0.393 4.746 4.350 0.006 0.000 0.267 187 E C -0.541 176.065 176.600 0.009 0.000 0.906 187 E CA -1.073 55.366 56.400 0.066 0.000 0.781 187 E CB 1.920 31.686 29.700 0.110 0.000 1.261 187 E HN -0.294 nan 8.360 nan 0.000 0.436 188 K N 2.164 122.476 120.400 -0.148 0.000 2.293 188 K HA 0.402 4.726 4.320 0.006 0.000 0.267 188 K C -0.860 175.565 176.600 -0.292 0.000 1.010 188 K CA -0.427 55.790 56.287 -0.115 0.000 0.875 188 K CB 0.801 33.257 32.500 -0.074 0.000 1.106 188 K HN 0.499 nan 8.250 nan 0.000 0.450 189 H N 1.479 120.595 119.070 0.077 0.000 2.572 189 H HA 0.191 4.751 4.556 0.006 0.000 0.359 189 H C 0.239 175.606 175.328 0.065 0.000 1.134 189 H CA -0.509 55.589 56.048 0.083 0.000 1.187 189 H CB 1.972 31.814 29.762 0.134 0.000 1.597 189 H HN 0.485 nan 8.280 nan 0.000 0.524 190 D N 0.695 121.193 120.400 0.163 0.000 2.219 190 D HA -0.100 4.544 4.640 0.006 0.000 0.205 190 D C 0.171 176.534 176.300 0.104 0.000 0.970 190 D CA 1.205 55.264 54.000 0.099 0.000 0.851 190 D CB 0.425 41.268 40.800 0.071 0.000 0.943 190 D HN 0.554 nan 8.370 nan 0.000 0.488 191 D N -1.299 119.187 120.400 0.144 0.000 2.513 191 D HA 0.024 4.668 4.640 0.006 0.000 0.222 191 D C -0.458 175.946 176.300 0.173 0.000 1.210 191 D CA -0.300 53.770 54.000 0.116 0.000 0.825 191 D CB 0.830 41.682 40.800 0.088 0.000 1.037 191 D HN 0.181 nan 8.370 nan 0.000 0.506 192 Y N 1.441 121.770 120.300 0.048 0.000 2.330 192 Y HA 0.371 4.925 4.550 0.006 0.000 0.324 192 Y C -1.568 174.366 175.900 0.056 0.000 1.093 192 Y CA -1.005 57.105 58.100 0.016 0.000 1.103 192 Y CB 1.462 39.880 38.460 -0.069 0.000 1.183 192 Y HN -0.367 nan 8.280 nan 0.000 0.433 193 K N 6.727 126.810 120.400 -0.529 0.000 2.579 193 K HA 0.356 4.680 4.320 0.006 0.000 0.250 193 K C -2.021 174.235 176.600 -0.573 0.000 0.952 193 K CA -0.664 55.391 56.287 -0.387 0.000 0.857 193 K CB 0.423 32.822 32.500 -0.168 0.000 1.123 193 K HN 0.502 nan 8.250 nan 0.000 0.433 194 F N 4.103 123.662 119.950 -0.651 0.000 2.504 194 F HA 0.312 4.843 4.527 0.006 0.000 0.369 194 F C 0.668 176.330 175.800 -0.230 0.000 1.082 194 F CA 0.379 58.094 58.000 -0.475 0.000 1.216 194 F CB 0.551 39.316 39.000 -0.392 0.000 1.108 194 F HN 0.771 nan 8.300 nan 0.000 0.554 195 N N 2.914 121.046 118.700 -0.946 0.000 2.184 195 N HA 0.153 4.897 4.740 0.006 0.000 0.234 195 N C 0.519 175.581 175.510 -0.747 0.000 1.282 195 N CA 0.037 52.709 53.050 -0.631 0.000 0.877 195 N CB 0.493 38.770 38.487 -0.350 0.000 1.184 195 N HN 0.815 nan 8.380 nan 0.000 0.510 196 G N 0.675 108.609 108.800 -1.444 0.000 2.829 196 G HA2 0.435 4.399 3.960 0.006 0.000 0.173 196 G HA3 0.435 4.399 3.960 0.006 0.000 0.173 196 G C -0.824 173.963 174.900 -0.188 0.000 1.476 196 G CA -0.179 44.540 45.100 -0.635 0.000 1.072 196 G HN 0.089 nan 8.290 nan 0.000 0.577 197 L N -0.130 121.220 121.223 0.211 0.000 2.381 197 L HA 0.797 5.141 4.340 0.006 0.000 0.274 197 L C -0.090 177.080 176.870 0.501 0.000 0.988 197 L CA -0.688 54.346 54.840 0.323 0.000 0.824 197 L CB 1.483 43.632 42.059 0.150 0.000 1.263 197 L HN 0.666 nan 8.230 nan 0.000 0.410 198 A N 4.426 127.572 122.820 0.544 0.000 2.330 198 A HA 0.734 5.058 4.320 0.006 0.000 0.327 198 A C -1.907 175.890 177.584 0.355 0.000 1.155 198 A CA -0.429 51.860 52.037 0.421 0.000 0.803 198 A CB 0.801 20.057 19.000 0.425 0.000 1.208 198 A HN 0.755 nan 8.150 nan 0.000 0.477 199 W N 3.793 125.087 121.300 -0.010 0.000 2.647 199 W HA 0.571 5.236 4.660 0.008 0.000 0.328 199 W C -2.388 173.946 176.519 -0.309 0.000 1.018 199 W CA -1.502 55.699 57.345 -0.241 0.000 1.245 199 W CB 1.511 30.832 29.460 -0.231 0.000 1.356 199 W HN 0.548 nan 8.180 nan 0.000 0.443 200 L N 6.730 127.913 121.223 -0.066 0.000 2.307 200 L HA 0.657 5.001 4.340 0.006 0.000 0.284 200 L C -1.567 175.046 176.870 -0.427 0.000 1.023 200 L CA -0.286 54.412 54.840 -0.236 0.000 0.810 200 L CB 0.852 42.766 42.059 -0.242 0.000 1.231 200 L HN 0.187 nan 8.230 nan 0.000 0.423 201 F N 5.764 125.546 119.950 -0.279 0.000 2.482 201 F HA 0.609 5.140 4.527 0.007 0.000 0.331 201 F C -0.585 175.164 175.800 -0.085 0.000 1.115 201 F CA -0.581 57.294 58.000 -0.208 0.000 0.955 201 F CB 1.894 40.761 39.000 -0.221 0.000 1.136 201 F HN 0.303 nan 8.300 nan 0.000 0.452 202 L N 3.307 124.634 121.223 0.174 0.000 2.372 202 L HA 0.806 5.150 4.340 0.006 0.000 0.274 202 L C -0.485 176.571 176.870 0.311 0.000 0.988 202 L CA -0.277 54.727 54.840 0.274 0.000 0.833 202 L CB 1.578 43.867 42.059 0.384 0.000 1.236 202 L HN 0.590 nan 8.230 nan 0.000 0.410 203 G N 4.962 113.913 108.800 0.250 0.000 2.370 203 G HA2 0.602 4.566 3.960 0.006 0.000 0.317 203 G HA3 0.602 4.566 3.960 0.006 0.000 0.317 203 G C -0.930 174.087 174.900 0.195 0.000 1.162 203 G CA -0.109 45.126 45.100 0.225 0.000 0.922 203 G HN 0.888 nan 8.290 nan 0.000 0.454 204 V N 0.505 120.523 119.914 0.172 0.000 3.141 204 V HA 0.757 4.880 4.120 0.006 0.000 0.312 204 V C -2.086 174.069 176.094 0.101 0.000 1.157 204 V CA -2.092 60.285 62.300 0.129 0.000 1.041 204 V CB 2.414 34.298 31.823 0.102 0.000 1.071 204 V HN 0.413 nan 8.190 nan 0.000 0.441 205 P HA 0.095 nan 4.420 nan 0.000 0.220 205 P C 0.541 177.858 177.300 0.028 0.000 1.154 205 P CA 1.464 64.600 63.100 0.060 0.000 0.830 205 P CB 0.293 32.032 31.700 0.066 0.000 0.803 206 T N -4.897 109.668 114.554 0.019 0.000 2.901 206 T HA 0.413 4.767 4.350 0.006 0.000 0.293 206 T C 1.001 175.688 174.700 -0.022 0.000 1.084 206 T CA -0.441 61.658 62.100 -0.002 0.000 1.008 206 T CB 1.365 70.230 68.868 -0.005 0.000 1.170 206 T HN -0.275 nan 8.240 nan 0.000 0.509 207 S N 0.686 116.364 115.700 -0.037 0.000 2.419 207 S HA -0.078 4.395 4.470 0.006 0.000 0.233 207 S C 2.119 176.671 174.600 -0.080 0.000 1.016 207 S CA 1.433 59.592 58.200 -0.069 0.000 0.974 207 S CB -0.570 62.593 63.200 -0.062 0.000 0.786 207 S HN 0.912 nan 8.310 nan 0.000 0.492 208 S N 0.534 116.198 115.700 -0.060 0.000 2.561 208 S HA 0.109 4.582 4.470 0.006 0.000 0.225 208 S C 1.290 175.845 174.600 -0.075 0.000 0.977 208 S CA 0.321 58.480 58.200 -0.068 0.000 0.926 208 S CB -0.047 63.121 63.200 -0.053 0.000 0.769 208 S HN 0.293 nan 8.310 nan 0.000 0.533 209 S N 0.970 116.635 115.700 -0.058 0.000 2.572 209 S HA 0.391 4.864 4.470 0.006 0.000 0.228 209 S C 0.178 174.749 174.600 -0.048 0.000 0.963 209 S CA -0.430 57.744 58.200 -0.044 0.000 0.939 209 S CB -0.164 63.035 63.200 -0.002 0.000 0.804 209 S HN 0.424 nan 8.310 nan 0.000 0.480 210 L N 2.816 123.984 121.223 -0.091 0.000 2.369 210 L HA 0.286 4.629 4.340 0.006 0.000 0.279 210 L C -0.419 176.391 176.870 -0.101 0.000 1.108 210 L CA -0.122 54.655 54.840 -0.105 0.000 0.852 210 L CB 0.408 42.297 42.059 -0.283 0.000 1.169 210 L HN 0.133 nan 8.230 nan 0.000 0.452 211 L N 5.318 126.524 121.223 -0.029 0.000 2.305 211 L HA 0.223 4.567 4.340 0.006 0.000 0.281 211 L C -0.037 176.781 176.870 -0.087 0.000 1.085 211 L CA -0.612 54.090 54.840 -0.230 0.000 0.813 211 L CB 0.237 42.161 42.059 -0.225 0.000 1.157 211 L HN 0.565 nan 8.230 nan 0.000 0.436 212 Y N 0.552 120.803 120.300 -0.083 0.000 4.604 212 Y HA -0.358 4.195 4.550 0.006 0.000 0.230 212 Y C 1.821 177.492 175.900 -0.383 0.000 1.066 212 Y CA 1.031 58.935 58.100 -0.326 0.000 1.990 212 Y CB -1.935 36.182 38.460 -0.572 0.000 1.619 212 Y HN 0.665 nan 8.280 nan 0.000 0.649 213 K N 1.018 121.446 120.400 0.047 0.000 2.059 213 K HA -0.328 3.996 4.320 0.006 0.000 0.212 213 K C 1.913 178.612 176.600 0.165 0.000 1.050 213 K CA 2.205 58.614 56.287 0.202 0.000 0.927 213 K CB -0.151 32.317 32.500 -0.053 0.000 0.714 213 K HN 0.543 nan 8.250 nan 0.000 0.447 214 E N 0.504 120.733 120.200 0.048 0.000 2.118 214 E HA -0.203 4.150 4.350 0.006 0.000 0.195 214 E C 1.670 178.322 176.600 0.086 0.000 0.992 214 E CA 1.787 58.223 56.400 0.059 0.000 0.804 214 E CB 0.115 29.827 29.700 0.020 0.000 0.741 214 E HN 0.428 nan 8.360 nan 0.000 0.458 215 E N -0.833 119.380 120.200 0.022 0.000 2.046 215 E HA -0.143 4.211 4.350 0.006 0.000 0.190 215 E C 1.828 178.499 176.600 0.118 0.000 0.982 215 E CA 0.976 57.422 56.400 0.078 0.000 0.800 215 E CB -0.158 29.532 29.700 -0.017 0.000 0.756 215 E HN 0.320 nan 8.360 nan 0.000 0.449 216 F N 1.705 121.797 119.950 0.237 0.000 2.234 216 F HA -0.100 4.431 4.527 0.006 0.000 0.299 216 F C 2.290 178.252 175.800 0.270 0.000 1.087 216 F CA 0.755 58.909 58.000 0.257 0.000 1.340 216 F CB -0.468 38.778 39.000 0.410 0.000 1.031 216 F HN -0.065 nan 8.300 nan 0.000 0.500 217 E N 0.696 121.132 120.200 0.394 0.000 2.110 217 E HA -0.162 4.191 4.350 0.006 0.000 0.193 217 E C 2.064 178.775 176.600 0.184 0.000 0.988 217 E CA 0.907 57.464 56.400 0.261 0.000 0.804 217 E CB -0.301 29.522 29.700 0.205 0.000 0.745 217 E HN 0.455 nan 8.360 nan 0.000 0.458 218 K N -0.008 120.504 120.400 0.185 0.000 2.155 218 K HA 0.045 4.368 4.320 0.006 0.000 0.203 218 K C 2.233 178.924 176.600 0.151 0.000 1.052 218 K CA 0.750 57.134 56.287 0.162 0.000 0.948 218 K CB -0.061 32.557 32.500 0.196 0.000 0.728 218 K HN 0.112 nan 8.250 nan 0.000 0.448 219 M N 0.637 120.293 119.600 0.094 0.000 2.175 219 M HA -0.131 4.353 4.480 0.006 0.000 0.264 219 M C 2.143 178.354 176.300 -0.149 0.000 1.063 219 M CA 1.222 56.415 55.300 -0.178 0.000 1.119 219 M CB -0.117 32.132 32.600 -0.585 0.000 1.377 219 M HN -0.126 nan 8.290 nan 0.000 0.415 220 K N 1.121 121.598 120.400 0.127 0.000 2.057 220 K HA -0.169 4.155 4.320 0.006 0.000 0.207 220 K C 1.661 178.267 176.600 0.010 0.000 1.049 220 K CA 1.662 58.030 56.287 0.136 0.000 0.931 220 K CB -0.301 32.266 32.500 0.113 0.000 0.714 220 K HN 0.377 nan 8.250 nan 0.000 0.440 221 E N 0.018 120.232 120.200 0.024 0.000 2.150 221 E HA -0.168 4.185 4.350 0.006 0.000 0.193 221 E C 1.783 178.379 176.600 -0.006 0.000 0.985 221 E CA 0.986 57.391 56.400 0.009 0.000 0.814 221 E CB 0.058 29.773 29.700 0.024 0.000 0.752 221 E HN 0.225 nan 8.360 nan 0.000 0.466 222 K N -0.521 119.872 120.400 -0.013 0.000 2.057 222 K HA -0.027 4.296 4.320 0.006 0.000 0.206 222 K C 0.295 176.881 176.600 -0.023 0.000 1.050 222 K CA 1.120 57.403 56.287 -0.006 0.000 0.935 222 K CB 0.201 32.719 32.500 0.030 0.000 0.715 222 K HN 0.038 nan 8.250 nan 0.000 0.439 223 A N 1.244 123.998 122.820 -0.109 0.000 3.258 223 A HA 0.253 4.577 4.320 0.006 0.000 0.318 223 A C -2.145 175.395 177.584 -0.074 0.000 0.990 223 A CA -1.006 50.989 52.037 -0.071 0.000 0.885 223 A CB 0.632 19.564 19.000 -0.114 0.000 1.090 223 A HN 0.028 nan 8.150 nan 0.000 0.479 224 P HA -0.143 nan 4.420 nan 0.000 0.220 224 P C 0.154 177.416 177.300 -0.063 0.000 1.148 224 P CA 1.226 64.291 63.100 -0.058 0.000 0.803 224 P CB 0.362 32.033 31.700 -0.047 0.000 0.782 225 D N -0.853 119.529 120.400 -0.029 0.000 2.360 225 D HA 0.026 4.670 4.640 0.006 0.000 0.210 225 D C 0.861 177.166 176.300 0.010 0.000 1.047 225 D CA 0.433 54.415 54.000 -0.030 0.000 0.854 225 D CB -0.172 40.616 40.800 -0.021 0.000 0.936 225 D HN 0.275 nan 8.370 nan 0.000 0.514 226 N N -0.587 118.165 118.700 0.086 0.000 2.184 226 N HA 0.077 4.821 4.740 0.006 0.000 0.206 226 N C -0.679 175.062 175.510 0.386 0.000 1.151 226 N CA -0.125 53.076 53.050 0.251 0.000 0.878 226 N CB 0.802 39.541 38.487 0.420 0.000 1.014 226 N HN -0.057 nan 8.380 nan 0.000 0.512 227 F N 1.352 121.254 119.950 -0.081 0.000 2.562 227 F HA 0.490 5.021 4.527 0.006 0.000 0.319 227 F C -0.967 174.667 175.800 -0.276 0.000 1.154 227 F CA -1.122 56.773 58.000 -0.174 0.000 0.931 227 F CB 1.025 39.726 39.000 -0.498 0.000 1.198 227 F HN -0.295 nan 8.300 nan 0.000 0.444 228 R N 4.795 124.829 120.500 -0.777 0.000 2.532 228 R HA 0.784 5.127 4.340 0.006 0.000 0.295 228 R C -1.833 173.767 176.300 -1.167 0.000 0.968 228 R CA -1.225 54.261 56.100 -1.022 0.000 0.916 228 R CB 2.263 31.704 30.300 -1.431 0.000 1.124 228 R HN 0.590 nan 8.270 nan 0.000 0.463 229 L N 1.663 122.316 121.223 -0.951 0.000 2.436 229 L HA 0.476 4.820 4.340 0.006 0.000 0.268 229 L C -1.666 174.778 176.870 -0.710 0.000 0.974 229 L CA -0.190 54.118 54.840 -0.887 0.000 0.826 229 L CB 2.200 43.746 42.059 -0.855 0.000 1.291 229 L HN 0.586 nan 8.230 nan 0.000 0.406 230 D N 4.473 124.405 120.400 -0.780 0.000 2.964 230 D HA 0.391 5.035 4.640 0.006 0.000 0.234 230 D C -1.384 174.633 176.300 -0.472 0.000 1.223 230 D CA 0.014 53.691 54.000 -0.538 0.000 0.889 230 D CB 1.884 42.397 40.800 -0.479 0.000 1.609 230 D HN 0.184 nan 8.370 nan 0.000 0.523 231 F N 0.979 120.960 119.950 0.052 0.000 2.458 231 F HA 0.621 5.151 4.527 0.005 0.000 0.330 231 F C 0.454 176.329 175.800 0.125 0.000 1.082 231 F CA -0.979 57.078 58.000 0.095 0.000 0.995 231 F CB 1.899 40.947 39.000 0.081 0.000 1.170 231 F HN 0.284 nan 8.300 nan 0.000 0.478 232 A N 2.146 125.165 122.820 0.332 0.000 2.605 232 A HA 0.630 4.954 4.320 0.006 0.000 0.293 232 A C -1.473 176.208 177.584 0.162 0.000 1.216 232 A CA -0.518 51.651 52.037 0.220 0.000 0.742 232 A CB 0.377 19.508 19.000 0.217 0.000 1.170 232 A HN 0.483 nan 8.150 nan 0.000 0.443 233 V N 3.777 123.757 119.914 0.109 0.000 2.258 233 V HA 0.088 4.211 4.120 0.006 0.000 0.258 233 V C 1.706 177.795 176.094 -0.007 0.000 1.121 233 V CA 0.560 62.893 62.300 0.054 0.000 0.942 233 V CB -0.296 31.549 31.823 0.036 0.000 1.170 233 V HN 1.100 nan 8.190 nan 0.000 0.487 234 S N 4.500 120.175 115.700 -0.042 0.000 2.381 234 S HA -0.304 4.170 4.470 0.006 0.000 0.230 234 S C 1.675 176.166 174.600 -0.181 0.000 1.052 234 S CA 1.569 59.642 58.200 -0.211 0.000 1.068 234 S CB -0.373 62.667 63.200 -0.267 0.000 0.918 234 S HN 0.723 nan 8.310 nan 0.000 0.448 235 R N 1.326 121.778 120.500 -0.081 0.000 2.313 235 R HA 0.213 4.557 4.340 0.006 0.000 0.199 235 R C 1.018 177.293 176.300 -0.041 0.000 0.958 235 R CA 0.827 56.895 56.100 -0.054 0.000 1.047 235 R CB -0.039 30.252 30.300 -0.015 0.000 0.955 235 R HN 0.670 nan 8.270 nan 0.000 0.481 236 E N -0.403 119.774 120.200 -0.039 0.000 2.676 236 E HA 0.104 4.458 4.350 0.006 0.000 0.225 236 E C -0.466 176.122 176.600 -0.020 0.000 0.944 236 E CA 0.011 56.397 56.400 -0.023 0.000 1.156 236 E CB 1.035 30.728 29.700 -0.013 0.000 1.117 236 E HN 0.169 nan 8.360 nan 0.000 0.523 237 Q N 0.751 120.530 119.800 -0.034 0.000 2.345 237 Q HA 0.399 4.742 4.340 0.006 0.000 0.275 237 Q C -0.921 175.052 176.000 -0.046 0.000 1.063 237 Q CA -0.647 55.143 55.803 -0.022 0.000 0.819 237 Q CB 2.576 31.317 28.738 0.006 0.000 1.356 237 Q HN 0.042 nan 8.270 nan 0.000 0.418 238 T N -1.438 113.099 114.554 -0.028 0.000 2.906 238 T HA 0.546 4.900 4.350 0.006 0.000 0.295 238 T C -0.322 174.369 174.700 -0.014 0.000 1.061 238 T CA -1.026 61.055 62.100 -0.033 0.000 1.000 238 T CB 1.242 70.093 68.868 -0.028 0.000 1.103 238 T HN 0.648 nan 8.240 nan 0.000 0.486 239 N N 0.955 119.647 118.700 -0.013 0.000 2.405 239 N HA 0.238 4.981 4.740 0.006 0.000 0.269 239 N C 0.760 176.265 175.510 -0.008 0.000 1.249 239 N CA -0.571 52.475 53.050 -0.006 0.000 0.974 239 N CB 0.207 38.692 38.487 -0.003 0.000 1.204 239 N HN 0.664 nan 8.380 nan 0.000 0.565 240 E N 0.248 120.443 120.200 -0.009 0.000 2.065 240 E HA -0.281 4.073 4.350 0.006 0.000 0.201 240 E C 1.487 178.083 176.600 -0.007 0.000 1.016 240 E CA 2.000 58.395 56.400 -0.008 0.000 0.818 240 E CB -0.315 29.379 29.700 -0.010 0.000 0.749 240 E HN 0.804 nan 8.360 nan 0.000 0.453 241 K N -0.318 120.078 120.400 -0.006 0.000 2.286 241 K HA -0.178 4.145 4.320 0.006 0.000 0.203 241 K C 0.914 177.512 176.600 -0.003 0.000 1.045 241 K CA 1.422 57.707 56.287 -0.004 0.000 0.935 241 K CB -0.173 32.325 32.500 -0.002 0.000 0.737 241 K HN 0.324 nan 8.250 nan 0.000 0.460 242 G N 0.543 109.340 108.800 -0.005 0.000 2.154 242 G HA2 -0.202 3.761 3.960 0.006 0.000 0.186 242 G HA3 -0.202 3.761 3.960 0.006 0.000 0.186 242 G C -0.733 174.160 174.900 -0.011 0.000 1.000 242 G CA 0.037 45.133 45.100 -0.008 0.000 0.664 242 G HN 0.462 nan 8.290 nan 0.000 0.513 243 E N 0.853 121.048 120.200 -0.008 0.000 2.373 243 E HA 0.324 4.678 4.350 0.006 0.000 0.267 243 E C 0.546 177.116 176.600 -0.050 0.000 1.032 243 E CA -0.260 56.135 56.400 -0.008 0.000 0.889 243 E CB 0.786 30.496 29.700 0.017 0.000 0.984 243 E HN 0.223 nan 8.360 nan 0.000 0.425 244 K N 1.866 122.206 120.400 -0.100 0.000 2.489 244 K HA -0.059 4.265 4.320 0.006 0.000 0.278 244 K C 0.173 176.584 176.600 -0.315 0.000 1.000 244 K CA 0.075 56.198 56.287 -0.273 0.000 1.012 244 K CB 0.315 32.510 32.500 -0.508 0.000 0.903 244 K HN 0.275 nan 8.250 nan 0.000 0.485 245 M N 5.268 124.710 119.600 -0.264 0.000 3.436 245 M HA 0.096 4.580 4.480 0.006 0.000 0.240 245 M C -1.384 174.844 176.300 -0.121 0.000 1.469 245 M CA 0.150 55.373 55.300 -0.127 0.000 1.622 245 M CB -0.727 31.853 32.600 -0.033 0.000 1.098 245 M HN 0.298 nan 8.290 nan 0.000 0.568 246 Y N 0.755 121.086 120.300 0.052 0.000 2.289 246 Y HA 0.156 4.710 4.550 0.007 0.000 0.332 246 Y C 1.647 177.582 175.900 0.057 0.000 1.324 246 Y CA -0.331 57.799 58.100 0.050 0.000 1.478 246 Y CB 0.311 38.789 38.460 0.030 0.000 1.378 246 Y HN 0.444 nan 8.280 nan 0.000 0.558 247 I N 0.926 121.646 120.570 0.250 0.000 2.226 247 I HA -0.300 3.873 4.170 0.006 0.000 0.245 247 I C 2.238 178.382 176.117 0.044 0.000 1.100 247 I CA 1.587 62.970 61.300 0.138 0.000 1.374 247 I CB -0.231 37.831 38.000 0.104 0.000 1.057 247 I HN 0.780 nan 8.210 nan 0.000 0.413 248 Q N -0.191 119.637 119.800 0.046 0.000 2.167 248 Q HA -0.156 4.188 4.340 0.006 0.000 0.202 248 Q C 1.763 177.775 176.000 0.020 0.000 0.970 248 Q CA 2.005 57.801 55.803 -0.011 0.000 0.855 248 Q CB -1.226 27.506 28.738 -0.010 0.000 0.911 248 Q HN 0.381 nan 8.270 nan 0.000 0.438 249 T N 1.305 115.913 114.554 0.091 0.000 2.867 249 T HA -0.106 4.248 4.350 0.006 0.000 0.268 249 T C 1.789 176.533 174.700 0.074 0.000 1.057 249 T CA 1.604 63.753 62.100 0.081 0.000 1.136 249 T CB -0.113 68.817 68.868 0.103 0.000 0.874 249 T HN 0.297 nan 8.240 nan 0.000 0.466 250 R N 0.953 121.521 120.500 0.114 0.000 2.093 250 R HA 0.256 4.600 4.340 0.006 0.000 0.224 250 R C 2.239 178.685 176.300 0.244 0.000 1.101 250 R CA 1.156 57.377 56.100 0.201 0.000 0.979 250 R CB -0.539 29.947 30.300 0.310 0.000 0.877 250 R HN 0.335 nan 8.270 nan 0.000 0.441 251 M N -0.250 119.361 119.600 0.018 0.000 2.132 251 M HA -0.032 4.451 4.480 0.006 0.000 0.263 251 M C 2.185 178.508 176.300 0.038 0.000 1.065 251 M CA 1.759 56.972 55.300 -0.146 0.000 1.122 251 M CB -0.296 32.061 32.600 -0.405 0.000 1.365 251 M HN 0.332 nan 8.290 nan 0.000 0.411 252 A N -0.033 122.786 122.820 -0.001 0.000 1.948 252 A HA -0.295 4.029 4.320 0.006 0.000 0.220 252 A C 1.962 179.544 177.584 -0.004 0.000 1.177 252 A CA 2.141 54.172 52.037 -0.008 0.000 0.636 252 A CB -1.004 17.982 19.000 -0.022 0.000 0.815 252 A HN 0.649 nan 8.150 nan 0.000 0.449 253 Q N -2.038 117.741 119.800 -0.035 0.000 2.291 253 Q HA -0.174 4.170 4.340 0.006 0.000 0.206 253 Q C 0.350 176.183 176.000 -0.279 0.000 0.976 253 Q CA 1.526 57.222 55.803 -0.179 0.000 0.875 253 Q CB -0.121 28.462 28.738 -0.258 0.000 0.927 253 Q HN 0.807 nan 8.270 nan 0.000 0.450 254 Y N -1.588 118.803 120.300 0.150 0.000 2.696 254 Y HA 0.425 4.978 4.550 0.005 0.000 0.260 254 Y C 1.430 177.427 175.900 0.163 0.000 1.165 254 Y CA -0.072 58.161 58.100 0.221 0.000 1.189 254 Y CB 0.051 38.733 38.460 0.371 0.000 1.180 254 Y HN 0.160 nan 8.280 nan 0.000 0.538 255 A N 0.166 123.101 122.820 0.192 0.000 1.869 255 A HA -0.217 4.107 4.320 0.006 0.000 0.218 255 A C 2.257 179.967 177.584 0.211 0.000 1.203 255 A CA 2.634 54.757 52.037 0.144 0.000 0.638 255 A CB -1.074 17.951 19.000 0.040 0.000 0.831 255 A HN 0.238 nan 8.150 nan 0.000 0.450 256 V N -0.053 119.972 119.914 0.185 0.000 2.380 256 V HA -0.309 3.814 4.120 0.006 0.000 0.251 256 V C 2.547 178.808 176.094 0.279 0.000 1.063 256 V CA 2.568 64.999 62.300 0.218 0.000 1.055 256 V CB -0.758 31.157 31.823 0.154 0.000 0.657 256 V HN 0.795 nan 8.190 nan 0.000 0.455 257 E N -0.222 120.160 120.200 0.304 0.000 2.072 257 E HA -0.166 4.188 4.350 0.006 0.000 0.191 257 E C 2.188 179.003 176.600 0.358 0.000 0.985 257 E CA 1.080 57.685 56.400 0.342 0.000 0.801 257 E CB -0.083 29.891 29.700 0.457 0.000 0.750 257 E HN 0.581 nan 8.360 nan 0.000 0.452 258 L N 0.110 121.546 121.223 0.355 0.000 2.109 258 L HA -0.100 4.244 4.340 0.006 0.000 0.207 258 L C 2.481 179.559 176.870 0.348 0.000 1.086 258 L CA 0.809 55.849 54.840 0.335 0.000 0.760 258 L CB -0.564 41.648 42.059 0.254 0.000 0.910 258 L HN 0.438 nan 8.230 nan 0.000 0.437 259 W N 1.452 122.845 121.300 0.154 0.000 2.388 259 W HA -0.220 4.445 4.660 0.007 0.000 0.294 259 W C 2.157 178.768 176.519 0.152 0.000 1.212 259 W CA 1.583 58.996 57.345 0.114 0.000 1.271 259 W CB 0.192 29.681 29.460 0.048 0.000 1.126 259 W HN 0.178 nan 8.180 nan 0.000 0.535 260 E N 0.364 120.635 120.200 0.118 0.000 2.150 260 E HA -0.188 4.165 4.350 0.006 0.000 0.193 260 E C 2.323 178.937 176.600 0.023 0.000 0.985 260 E CA 1.657 58.073 56.400 0.026 0.000 0.814 260 E CB -0.696 29.079 29.700 0.126 0.000 0.752 260 E HN 0.241 nan 8.360 nan 0.000 0.466 261 M N -0.560 119.118 119.600 0.129 0.000 2.175 261 M HA -0.093 4.391 4.480 0.006 0.000 0.264 261 M C 2.016 178.402 176.300 0.144 0.000 1.063 261 M CA 0.975 56.378 55.300 0.172 0.000 1.119 261 M CB -0.113 32.654 32.600 0.279 0.000 1.377 261 M HN 0.156 nan 8.290 nan 0.000 0.415 262 L N -0.033 121.260 121.223 0.116 0.000 2.265 262 L HA -0.213 4.131 4.340 0.006 0.000 0.215 262 L C 1.975 178.808 176.870 -0.062 0.000 1.117 262 L CA 1.235 56.097 54.840 0.038 0.000 0.782 262 L CB -0.308 41.685 42.059 -0.110 0.000 0.914 262 L HN 0.285 nan 8.230 nan 0.000 0.441 263 K N -0.189 120.121 120.400 -0.151 0.000 2.432 263 K HA -0.014 4.309 4.320 0.006 0.000 0.196 263 K C 0.136 176.716 176.600 -0.033 0.000 1.038 263 K CA 0.426 56.645 56.287 -0.114 0.000 0.986 263 K CB 0.169 32.549 32.500 -0.200 0.000 0.782 263 K HN 0.262 nan 8.250 nan 0.000 0.485 264 K N 0.847 121.240 120.400 -0.012 0.000 2.156 264 K HA 0.033 4.357 4.320 0.006 0.000 0.271 264 K C -0.065 176.520 176.600 -0.025 0.000 0.995 264 K CA -0.245 56.041 56.287 -0.002 0.000 0.890 264 K CB 1.561 34.075 32.500 0.023 0.000 1.073 264 K HN -0.127 nan 8.250 nan 0.000 0.454 265 D N 1.901 122.285 120.400 -0.025 0.000 2.221 265 D HA -0.178 4.466 4.640 0.006 0.000 0.204 265 D C 0.975 177.207 176.300 -0.114 0.000 0.982 265 D CA 1.322 55.290 54.000 -0.054 0.000 0.857 265 D CB 0.193 40.986 40.800 -0.012 0.000 0.934 265 D HN 0.570 nan 8.370 nan 0.000 0.475 266 N N -0.747 117.924 118.700 -0.048 0.000 2.322 266 N HA -0.007 4.737 4.740 0.006 0.000 0.216 266 N C -0.709 174.780 175.510 -0.035 0.000 1.144 266 N CA 0.005 53.056 53.050 0.002 0.000 0.830 266 N CB 0.038 38.597 38.487 0.120 0.000 1.034 266 N HN -0.120 nan 8.380 nan 0.000 0.484 267 T N 0.909 115.358 114.554 -0.175 0.000 2.829 267 T HA 0.370 4.724 4.350 0.006 0.000 0.282 267 T C -1.198 173.343 174.700 -0.265 0.000 0.990 267 T CA -0.129 61.953 62.100 -0.030 0.000 1.028 267 T CB 0.639 69.568 68.868 0.102 0.000 0.951 267 T HN 0.075 nan 8.240 nan 0.000 0.460 268 Y N 1.629 122.056 120.300 0.212 0.000 2.346 268 Y HA 0.507 5.060 4.550 0.006 0.000 0.332 268 Y C -0.616 175.371 175.900 0.145 0.000 0.985 268 Y CA -1.126 57.088 58.100 0.190 0.000 1.112 268 Y CB 1.063 39.671 38.460 0.246 0.000 1.170 268 Y HN 0.554 nan 8.280 nan 0.000 0.447 269 F N 3.334 123.284 119.950 -0.001 0.000 2.410 269 F HA 0.457 4.987 4.527 0.006 0.000 0.349 269 F C -0.769 174.784 175.800 -0.411 0.000 1.117 269 F CA -0.851 57.045 58.000 -0.173 0.000 1.104 269 F CB 0.593 39.373 39.000 -0.366 0.000 1.122 269 F HN 0.347 nan 8.300 nan 0.000 0.483 270 Y N 4.177 124.431 120.300 -0.076 0.000 2.409 270 Y HA 0.579 5.132 4.550 0.006 0.000 0.343 270 Y C -0.115 175.770 175.900 -0.025 0.000 0.973 270 Y CA -0.950 57.155 58.100 0.007 0.000 1.064 270 Y CB 2.041 40.611 38.460 0.184 0.000 1.207 270 Y HN 0.457 nan 8.280 nan 0.000 0.452 271 M N 4.048 123.750 119.600 0.171 0.000 2.393 271 M HA 0.689 5.173 4.480 0.006 0.000 0.299 271 M C -2.006 174.424 176.300 0.218 0.000 1.103 271 M CA -0.393 54.994 55.300 0.145 0.000 0.910 271 M CB 1.647 34.225 32.600 -0.036 0.000 1.659 271 M HN 0.866 nan 8.290 nan 0.000 0.445 272 C N 3.962 123.399 119.300 0.229 0.000 2.811 272 C HA 0.967 5.431 4.460 0.006 0.000 0.352 272 C C -0.050 174.922 174.990 -0.029 0.000 1.098 272 C CA 0.946 60.001 59.018 0.062 0.000 1.295 272 C CB 0.932 28.616 27.740 -0.092 0.000 1.758 272 C HN 1.184 nan 8.230 nan 0.000 0.488 273 G N 4.236 112.888 108.800 -0.245 0.000 2.347 273 G HA2 0.227 4.191 3.960 0.006 0.000 0.224 273 G HA3 0.227 4.191 3.960 0.006 0.000 0.224 273 G C -1.794 172.692 174.900 -0.691 0.000 1.318 273 G CA -0.699 44.149 45.100 -0.420 0.000 1.016 273 G HN 0.749 nan 8.290 nan 0.000 0.469 274 L N 1.865 122.854 121.223 -0.390 0.000 2.477 274 L HA 0.262 4.606 4.340 0.006 0.000 0.272 274 L C 2.087 178.851 176.870 -0.178 0.000 1.157 274 L CA 0.052 54.722 54.840 -0.283 0.000 0.889 274 L CB 0.803 42.788 42.059 -0.124 0.000 1.158 274 L HN 0.637 nan 8.230 nan 0.000 0.473 275 K N 3.403 123.717 120.400 -0.143 0.000 2.184 275 K HA -0.257 4.067 4.320 0.006 0.000 0.210 275 K C 1.802 178.377 176.600 -0.042 0.000 1.048 275 K CA 1.761 58.010 56.287 -0.063 0.000 0.931 275 K CB -0.328 32.157 32.500 -0.025 0.000 0.718 275 K HN 0.928 nan 8.250 nan 0.000 0.465 276 G N 2.218 110.987 108.800 -0.052 0.000 2.476 276 G HA2 -0.334 3.630 3.960 0.006 0.000 0.218 276 G HA3 -0.334 3.630 3.960 0.006 0.000 0.218 276 G C 1.564 176.434 174.900 -0.049 0.000 1.164 276 G CA 1.658 46.727 45.100 -0.053 0.000 0.768 276 G HN 0.544 nan 8.290 nan 0.000 0.560 277 M N -0.443 119.128 119.600 -0.047 0.000 2.195 277 M HA -0.014 4.470 4.480 0.006 0.000 0.260 277 M C 2.112 178.420 176.300 0.013 0.000 1.066 277 M CA 2.272 57.556 55.300 -0.026 0.000 1.089 277 M CB -0.555 32.038 32.600 -0.012 0.000 1.377 277 M HN 0.256 nan 8.290 nan 0.000 0.411 278 E N 1.393 121.613 120.200 0.033 0.000 2.049 278 E HA -0.257 4.096 4.350 0.006 0.000 0.198 278 E C 2.125 178.784 176.600 0.098 0.000 1.007 278 E CA 1.967 58.424 56.400 0.094 0.000 0.809 278 E CB -0.139 29.620 29.700 0.099 0.000 0.749 278 E HN 0.660 nan 8.360 nan 0.000 0.450 279 K N -0.205 120.225 120.400 0.049 0.000 2.032 279 K HA -0.141 4.183 4.320 0.006 0.000 0.209 279 K C 2.072 178.680 176.600 0.014 0.000 1.048 279 K CA 1.617 57.925 56.287 0.034 0.000 0.927 279 K CB -0.358 32.145 32.500 0.005 0.000 0.712 279 K HN 0.170 nan 8.250 nan 0.000 0.441 280 G N 0.593 109.385 108.800 -0.015 0.000 2.509 280 G HA2 -0.123 3.841 3.960 0.006 0.000 0.218 280 G HA3 -0.123 3.841 3.960 0.006 0.000 0.218 280 G C 1.339 176.226 174.900 -0.022 0.000 1.124 280 G CA 0.486 45.566 45.100 -0.033 0.000 0.776 280 G HN 0.302 nan 8.290 nan 0.000 0.547 281 I N -0.123 120.455 120.570 0.013 0.000 2.867 281 I HA 0.060 4.234 4.170 0.006 0.000 0.265 281 I C 1.973 178.078 176.117 -0.019 0.000 1.162 281 I CA 0.286 61.594 61.300 0.015 0.000 1.471 281 I CB 0.136 38.196 38.000 0.100 0.000 1.123 281 I HN -0.078 nan 8.210 nan 0.000 0.440 282 D N 1.157 121.591 120.400 0.057 0.000 2.117 282 D HA -0.174 4.470 4.640 0.006 0.000 0.197 282 D C 1.669 177.902 176.300 -0.112 0.000 0.987 282 D CA 1.270 55.305 54.000 0.059 0.000 0.829 282 D CB -0.136 40.783 40.800 0.199 0.000 0.961 282 D HN 0.218 nan 8.370 nan 0.000 0.460 283 D N 0.221 120.580 120.400 -0.068 0.000 2.117 283 D HA -0.123 4.520 4.640 0.006 0.000 0.197 283 D C 2.145 178.350 176.300 -0.159 0.000 0.987 283 D CA 0.412 54.358 54.000 -0.090 0.000 0.829 283 D CB -0.118 40.650 40.800 -0.054 0.000 0.961 283 D HN 0.192 nan 8.370 nan 0.000 0.460 284 I N 0.818 121.287 120.570 -0.169 0.000 2.179 284 I HA -0.194 3.979 4.170 0.006 0.000 0.242 284 I C 2.262 178.174 176.117 -0.341 0.000 1.088 284 I CA 0.979 62.158 61.300 -0.202 0.000 1.357 284 I CB -0.882 37.023 38.000 -0.158 0.000 1.051 284 I HN 0.061 nan 8.210 nan 0.000 0.409 285 M N -0.091 119.197 119.600 -0.521 0.000 2.200 285 M HA -0.066 4.418 4.480 0.006 0.000 0.265 285 M C 2.560 178.328 176.300 -0.887 0.000 1.066 285 M CA 1.051 55.799 55.300 -0.920 0.000 1.127 285 M CB -1.311 30.236 32.600 -1.754 0.000 1.379 285 M HN 0.037 nan 8.290 nan 0.000 0.420 286 V N 0.253 119.783 119.914 -0.639 0.000 2.392 286 V HA -0.262 3.862 4.120 0.006 0.000 0.249 286 V C 2.502 178.442 176.094 -0.257 0.000 1.059 286 V CA 1.934 64.071 62.300 -0.272 0.000 1.051 286 V CB -0.710 31.061 31.823 -0.086 0.000 0.658 286 V HN 0.447 nan 8.190 nan 0.000 0.455 287 S N -0.399 115.127 115.700 -0.290 0.000 2.371 287 S HA -0.009 4.464 4.470 0.006 0.000 0.224 287 S C 1.855 176.239 174.600 -0.360 0.000 1.029 287 S CA 1.172 59.217 58.200 -0.258 0.000 0.978 287 S CB -0.221 62.858 63.200 -0.202 0.000 0.833 287 S HN 0.467 nan 8.310 nan 0.000 0.466 288 L N 1.077 121.989 121.223 -0.519 0.000 2.046 288 L HA -0.111 4.233 4.340 0.006 0.000 0.208 288 L C 2.769 179.017 176.870 -1.037 0.000 1.077 288 L CA 1.249 55.631 54.840 -0.764 0.000 0.747 288 L CB -0.691 40.821 42.059 -0.913 0.000 0.896 288 L HN 0.321 nan 8.230 nan 0.000 0.432 289 A N 0.016 122.256 122.820 -0.966 0.000 1.897 289 A HA -0.076 4.248 4.320 0.006 0.000 0.215 289 A C 2.543 179.952 177.584 -0.292 0.000 1.181 289 A CA 1.445 53.081 52.037 -0.669 0.000 0.620 289 A CB -0.628 18.284 19.000 -0.147 0.000 0.821 289 A HN 0.368 nan 8.150 nan 0.000 0.443 290 A N 0.054 122.739 122.820 -0.224 0.000 1.940 290 A HA 0.137 4.460 4.320 0.006 0.000 0.219 290 A C 2.419 179.922 177.584 -0.134 0.000 1.176 290 A CA 1.970 53.931 52.037 -0.127 0.000 0.631 290 A CB -0.987 17.951 19.000 -0.102 0.000 0.814 290 A HN 1.138 nan 8.150 nan 0.000 0.446 291 A N -0.969 121.735 122.820 -0.193 0.000 2.131 291 A HA -0.127 4.197 4.320 0.006 0.000 0.220 291 A C 1.716 179.229 177.584 -0.119 0.000 1.158 291 A CA 1.777 53.719 52.037 -0.159 0.000 0.665 291 A CB -0.310 18.569 19.000 -0.202 0.000 0.795 291 A HN 0.612 nan 8.150 nan 0.000 0.460 292 E N -2.250 117.877 120.200 -0.121 0.000 2.538 292 E HA 0.350 4.704 4.350 0.006 0.000 0.207 292 E C 0.819 177.411 176.600 -0.014 0.000 1.002 292 E CA 0.350 56.730 56.400 -0.033 0.000 0.952 292 E CB 0.254 29.983 29.700 0.049 0.000 1.031 292 E HN 0.643 nan 8.360 nan 0.000 0.476 293 G N 1.340 110.118 108.800 -0.036 0.000 2.137 293 G HA2 -0.269 3.694 3.960 0.006 0.000 0.237 293 G HA3 -0.269 3.694 3.960 0.006 0.000 0.237 293 G C 0.055 174.947 174.900 -0.012 0.000 1.002 293 G CA 0.135 45.222 45.100 -0.022 0.000 0.702 293 G HN 0.250 nan 8.290 nan 0.000 0.515 294 I N 0.541 121.106 120.570 -0.008 0.000 2.412 294 I HA 0.324 4.498 4.170 0.006 0.000 0.296 294 I C -0.406 175.745 176.117 0.055 0.000 0.987 294 I CA -0.871 60.439 61.300 0.017 0.000 1.180 294 I CB 1.707 39.732 38.000 0.040 0.000 1.340 294 I HN 0.061 nan 8.210 nan 0.000 0.455 295 D N 6.047 126.487 120.400 0.067 0.000 2.411 295 D HA -0.023 4.620 4.640 0.006 0.000 0.225 295 D C 0.847 177.244 176.300 0.161 0.000 1.156 295 D CA -0.214 53.836 54.000 0.084 0.000 0.874 295 D CB 0.557 41.377 40.800 0.034 0.000 1.034 295 D HN 0.576 nan 8.370 nan 0.000 0.502 296 W N 4.580 125.885 121.300 0.008 0.000 2.308 296 W HA -0.274 4.388 4.660 0.004 0.000 0.301 296 W C 1.006 177.505 176.519 -0.034 0.000 1.220 296 W CA 0.783 58.142 57.345 0.023 0.000 1.240 296 W CB 0.073 29.504 29.460 -0.049 0.000 1.142 296 W HN 0.454 nan 8.180 nan 0.000 0.521 297 I N 0.736 121.205 120.570 -0.169 0.000 2.226 297 I HA -0.309 3.865 4.170 0.006 0.000 0.245 297 I C 2.393 178.331 176.117 -0.300 0.000 1.100 297 I CA 1.427 62.541 61.300 -0.310 0.000 1.374 297 I CB -0.492 37.429 38.000 -0.131 0.000 1.057 297 I HN -0.124 nan 8.210 nan 0.000 0.413 298 E N -0.279 119.831 120.200 -0.151 0.000 2.158 298 E HA -0.179 4.175 4.350 0.006 0.000 0.191 298 E C 1.913 178.451 176.600 -0.104 0.000 0.982 298 E CA 0.885 57.218 56.400 -0.112 0.000 0.823 298 E CB -0.339 29.338 29.700 -0.038 0.000 0.766 298 E HN 0.469 nan 8.360 nan 0.000 0.468 299 Y N 2.342 122.487 120.300 -0.258 0.000 2.133 299 Y HA -0.154 4.399 4.550 0.006 0.000 0.287 299 Y C 2.382 177.960 175.900 -0.536 0.000 1.134 299 Y CA 1.688 59.636 58.100 -0.254 0.000 1.133 299 Y CB -0.263 38.184 38.460 -0.023 0.000 0.987 299 Y HN -0.091 nan 8.280 nan 0.000 0.502 300 K N 0.248 119.969 120.400 -1.133 0.000 2.074 300 K HA -0.280 4.043 4.320 0.006 0.000 0.209 300 K C 2.495 178.629 176.600 -0.776 0.000 1.048 300 K CA 1.868 57.275 56.287 -1.466 0.000 0.926 300 K CB -0.295 31.030 32.500 -1.958 0.000 0.713 300 K HN 0.282 nan 8.250 nan 0.000 0.444 301 R N 0.548 120.732 120.500 -0.527 0.000 2.091 301 R HA -0.184 4.159 4.340 0.006 0.000 0.238 301 R C 2.212 178.377 176.300 -0.224 0.000 1.136 301 R CA 2.059 57.980 56.100 -0.299 0.000 0.959 301 R CB -0.092 30.082 30.300 -0.210 0.000 0.856 301 R HN 0.383 nan 8.270 nan 0.000 0.437 302 Q N 0.182 119.854 119.800 -0.214 0.000 2.079 302 Q HA -0.129 4.215 4.340 0.006 0.000 0.200 302 Q C 2.298 178.194 176.000 -0.173 0.000 0.974 302 Q CA 1.487 57.209 55.803 -0.134 0.000 0.840 302 Q CB -0.077 28.631 28.738 -0.050 0.000 0.898 302 Q HN 0.369 nan 8.270 nan 0.000 0.430 303 L N 0.756 121.786 121.223 -0.321 0.000 2.017 303 L HA -0.225 4.119 4.340 0.006 0.000 0.208 303 L C 2.360 179.181 176.870 -0.081 0.000 1.073 303 L CA 1.343 56.034 54.840 -0.248 0.000 0.745 303 L CB -0.427 41.406 42.059 -0.377 0.000 0.894 303 L HN 0.151 nan 8.230 nan 0.000 0.432 304 K N 0.200 120.546 120.400 -0.089 0.000 2.063 304 K HA -0.262 4.062 4.320 0.006 0.000 0.208 304 K C 2.182 178.786 176.600 0.006 0.000 1.048 304 K CA 1.582 57.878 56.287 0.014 0.000 0.928 304 K CB -0.176 32.315 32.500 -0.016 0.000 0.713 304 K HN 0.186 nan 8.250 nan 0.000 0.442 305 K N 0.484 120.866 120.400 -0.030 0.000 2.211 305 K HA -0.062 4.261 4.320 0.006 0.000 0.203 305 K C 1.546 178.153 176.600 0.012 0.000 1.050 305 K CA 1.021 57.302 56.287 -0.010 0.000 0.945 305 K CB 0.083 32.568 32.500 -0.025 0.000 0.732 305 K HN 0.111 nan 8.250 nan 0.000 0.451 306 A N 0.723 123.548 122.820 0.007 0.000 2.275 306 A HA 0.072 4.396 4.320 0.006 0.000 0.212 306 A C -0.247 177.382 177.584 0.074 0.000 1.201 306 A CA 0.324 52.378 52.037 0.029 0.000 0.843 306 A CB -0.077 18.921 19.000 -0.004 0.000 0.873 306 A HN 0.503 nan 8.150 nan 0.000 0.492 307 E N -1.428 118.822 120.200 0.083 0.000 2.957 307 E HA -0.249 4.105 4.350 0.006 0.000 0.287 307 E C 0.311 177.021 176.600 0.185 0.000 0.976 307 E CA 0.919 57.398 56.400 0.133 0.000 0.907 307 E CB -1.802 28.002 29.700 0.173 0.000 1.456 307 E HN 0.853 nan 8.360 nan 0.000 0.421 308 Q N -0.606 119.257 119.800 0.106 0.000 2.247 308 Q HA 0.099 4.443 4.340 0.006 0.000 0.211 308 Q C 0.126 176.227 176.000 0.169 0.000 0.861 308 Q CA 0.046 55.899 55.803 0.084 0.000 0.949 308 Q CB 0.794 29.493 28.738 -0.065 0.000 1.115 308 Q HN 0.360 nan 8.270 nan 0.000 0.507 309 W N 2.094 123.353 121.300 -0.068 0.000 2.521 309 W HA 0.379 5.041 4.660 0.003 0.000 0.310 309 W C -1.763 174.720 176.519 -0.060 0.000 1.000 309 W CA -0.481 56.833 57.345 -0.051 0.000 1.353 309 W CB 0.837 30.221 29.460 -0.126 0.000 1.276 309 W HN -0.062 nan 8.180 nan 0.000 0.417 310 N N 4.667 123.171 118.700 -0.327 0.000 2.372 310 N HA 0.489 5.233 4.740 0.006 0.000 0.285 310 N C -1.195 174.222 175.510 -0.154 0.000 1.008 310 N CA -0.379 52.542 53.050 -0.215 0.000 0.880 310 N CB 2.862 41.105 38.487 -0.406 0.000 1.239 310 N HN 0.035 nan 8.380 nan 0.000 0.484 311 V N 0.489 120.395 119.914 -0.013 0.000 2.709 311 V HA 0.796 4.920 4.120 0.006 0.000 0.308 311 V C -0.572 175.572 176.094 0.084 0.000 1.062 311 V CA -0.908 61.410 62.300 0.030 0.000 0.901 311 V CB 1.798 33.656 31.823 0.059 0.000 1.003 311 V HN 0.797 nan 8.190 nan 0.000 0.425 312 A N 4.082 126.957 122.820 0.091 0.000 2.768 312 A HA 0.763 5.087 4.320 0.006 0.000 0.299 312 A C -0.766 176.877 177.584 0.099 0.000 1.171 312 A CA -0.414 51.689 52.037 0.110 0.000 0.759 312 A CB 1.101 20.174 19.000 0.121 0.000 1.267 312 A HN 1.343 nan 8.150 nan 0.000 0.421 313 V N 0.044 119.996 119.914 0.064 0.000 2.769 313 V HA 1.019 5.143 4.120 0.006 0.000 0.312 313 V C -0.595 175.521 176.094 0.036 0.000 1.058 313 V CA -0.879 61.380 62.300 -0.067 0.000 0.952 313 V CB 0.954 32.735 31.823 -0.069 0.000 1.019 313 V HN 1.183 nan 8.190 nan 0.000 0.445 314 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 314 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 314 Y CA 0.000 58.090 58.100 -0.016 0.000 1.940 314 Y CB 0.000 38.436 38.460 -0.040 0.000 1.050 314 Y HN 0.000 nan 8.280 nan 0.000 0.758