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 1ll7_1_A DATA FIRST_RESID 36 DATA SEQUENCE GGFRSVVYFV NWAIYGRGHN PQDLKADQFT HILYAFANIR PSGEVYLSDT DATA SEQUENCE WADTDKHYPG DKWDEPGNNV YGCIKQMYLL KKNNRNLKTL LSIGGWTYSP DATA SEQUENCE NFKTPASTEE GRKKFADTSL KLMKDLGFDG IDIDWQYPED EKQANDFVLL DATA SEQUENCE LKACREALDA YSAKHPNGKK FLLTIASPAG PQNYNKLKLA EMDKYLDFWN DATA SEQUENCE LMAYDFSGSW DKVSGHMSNV FPSTTKPEST PFSSDKAVKD YIKAGVPANK DATA SEQUENCE IVLGMPLYGR AFASTDGIGT SFNGVGGGSW ENGVWDYKDM PQQGAQVTEL DATA SEQUENCE EDIAASYSYD KNKRYLISYD TVKIAGKKAE YITKNGMGGG MWWESSSDKT DATA SEQUENCE GNESLVGTVV NGLGGTGKLE QRENELSYPE SVYDNLKNGM PS 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 36 G C 0.000 174.784 174.900 -0.194 0.000 0.946 36 G CA 0.000 45.034 45.100 -0.110 0.000 0.502 37 G N -1.294 107.420 108.800 -0.144 0.000 2.653 37 G HA2 0.509 4.469 3.960 -0.001 0.000 0.265 37 G HA3 0.509 4.469 3.960 -0.001 0.000 0.265 37 G C -0.548 174.239 174.900 -0.188 0.000 1.237 37 G CA -0.562 44.426 45.100 -0.186 0.000 0.946 37 G HN 0.433 nan 8.290 nan 0.000 0.522 38 F N -0.457 119.498 119.950 0.008 0.000 2.389 38 F HA 0.405 4.931 4.527 -0.001 0.000 0.337 38 F C 1.336 177.143 175.800 0.012 0.000 1.112 38 F CA -0.348 57.653 58.000 0.003 0.000 1.192 38 F CB 1.217 40.228 39.000 0.017 0.000 1.185 38 F HN 0.093 nan 8.300 nan 0.000 0.552 39 R N 0.937 121.555 120.500 0.197 0.000 2.428 39 R HA 0.424 4.763 4.340 -0.001 0.000 0.294 39 R C -0.739 175.664 176.300 0.171 0.000 1.000 39 R CA -0.627 55.539 56.100 0.110 0.000 0.960 39 R CB 1.722 31.928 30.300 -0.157 0.000 1.076 39 R HN 0.522 nan 8.270 nan 0.000 0.475 40 S N 2.111 117.983 115.700 0.286 0.000 2.669 40 S HA 0.381 4.851 4.470 -0.001 0.000 0.315 40 S C -0.980 173.961 174.600 0.569 0.000 1.106 40 S CA -0.648 57.845 58.200 0.487 0.000 1.107 40 S CB 0.821 64.306 63.200 0.475 0.000 0.990 40 S HN 0.283 nan 8.310 nan 0.000 0.471 41 V N 5.380 125.601 119.914 0.511 0.000 2.448 41 V HA 0.718 4.838 4.120 -0.001 0.000 0.295 41 V C -0.213 176.097 176.094 0.360 0.000 1.025 41 V CA -0.687 61.828 62.300 0.360 0.000 0.859 41 V CB 1.545 33.497 31.823 0.216 0.000 0.988 41 V HN 0.622 nan 8.190 nan 0.000 0.431 42 V N 5.102 125.046 119.914 0.050 0.000 2.876 42 V HA 0.586 4.705 4.120 -0.001 0.000 0.312 42 V C -1.560 174.476 176.094 -0.097 0.000 1.085 42 V CA -0.617 61.658 62.300 -0.041 0.000 0.945 42 V CB 2.458 33.890 31.823 -0.651 0.000 1.017 42 V HN 0.764 nan 8.190 nan 0.000 0.428 43 Y N 4.985 125.280 120.300 -0.008 0.000 2.327 43 Y HA 0.446 4.996 4.550 -0.001 0.000 0.336 43 Y C -0.269 175.459 175.900 -0.287 0.000 1.035 43 Y CA 0.103 58.133 58.100 -0.115 0.000 1.165 43 Y CB 1.402 39.781 38.460 -0.135 0.000 1.181 43 Y HN 0.626 nan 8.280 nan 0.000 0.494 44 F N 4.460 124.295 119.950 -0.192 0.000 2.411 44 F HA 0.580 5.107 4.527 -0.001 0.000 0.352 44 F C -1.030 174.464 175.800 -0.510 0.000 1.123 44 F CA -0.925 56.907 58.000 -0.281 0.000 1.044 44 F CB 0.628 39.550 39.000 -0.130 0.000 1.135 44 F HN 0.161 nan 8.300 nan 0.000 0.461 45 V N 7.814 126.879 119.914 -1.415 0.000 2.407 45 V HA 0.094 4.213 4.120 -0.001 0.000 0.278 45 V C 0.802 176.017 176.094 -1.465 0.000 1.037 45 V CA -0.244 61.109 62.300 -1.577 0.000 0.900 45 V CB 1.230 31.912 31.823 -1.901 0.000 0.983 45 V HN 0.925 nan 8.190 nan 0.000 0.459 46 N N 3.691 121.845 118.700 -0.910 0.000 2.459 46 N HA -0.146 4.594 4.740 -0.001 0.000 0.181 46 N C 1.307 176.747 175.510 -0.116 0.000 1.046 46 N CA 1.126 53.949 53.050 -0.379 0.000 0.904 46 N CB -0.053 38.339 38.487 -0.158 0.000 0.964 46 N HN 0.850 nan 8.380 nan 0.000 0.444 47 W N -0.252 120.998 121.300 -0.084 0.000 3.180 47 W HA 0.515 5.174 4.660 -0.001 0.000 0.254 47 W C 1.792 178.279 176.519 -0.053 0.000 1.318 47 W CA -0.200 57.204 57.345 0.100 0.000 1.608 47 W CB -0.048 29.467 29.460 0.092 0.000 1.124 47 W HN 0.012 nan 8.180 nan 0.000 0.694 48 A N 2.313 124.810 122.820 -0.539 0.000 2.070 48 A HA -0.133 4.186 4.320 -0.001 0.000 0.220 48 A C 1.934 179.396 177.584 -0.202 0.000 1.159 48 A CA 1.610 53.377 52.037 -0.450 0.000 0.656 48 A CB -1.061 17.531 19.000 -0.679 0.000 0.800 48 A HN 0.714 nan 8.150 nan 0.000 0.453 49 I N -4.596 115.847 120.570 -0.212 0.000 3.176 49 I HA -0.004 4.166 4.170 -0.001 0.000 0.275 49 I C 1.529 177.483 176.117 -0.272 0.000 1.298 49 I CA 0.571 61.753 61.300 -0.197 0.000 1.445 49 I CB -0.277 37.593 38.000 -0.217 0.000 1.075 49 I HN 0.232 nan 8.210 nan 0.000 0.482 50 Y N 1.767 122.112 120.300 0.075 0.000 3.255 50 Y HA 0.445 4.994 4.550 -0.001 0.000 0.254 50 Y C 2.604 178.515 175.900 0.018 0.000 0.887 50 Y CA 0.856 59.002 58.100 0.077 0.000 1.161 50 Y CB -1.289 37.228 38.460 0.095 0.000 1.152 50 Y HN -0.116 nan 8.280 nan 0.000 0.513 51 G N 0.045 108.952 108.800 0.179 0.000 2.469 51 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.220 51 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.220 51 G C 1.543 176.345 174.900 -0.164 0.000 1.136 51 G CA 1.040 46.181 45.100 0.069 0.000 0.759 51 G HN 0.320 nan 8.290 nan 0.000 0.562 52 R N -0.169 120.067 120.500 -0.439 0.000 2.236 52 R HA 0.160 4.500 4.340 -0.001 0.000 0.208 52 R C 1.880 178.135 176.300 -0.074 0.000 1.036 52 R CA 0.456 56.256 56.100 -0.501 0.000 1.001 52 R CB -0.110 29.821 30.300 -0.616 0.000 0.896 52 R HN 0.384 nan 8.270 nan 0.000 0.464 53 G N 1.471 110.272 108.800 0.002 0.000 2.249 53 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.273 53 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.273 53 G C -0.510 174.463 174.900 0.122 0.000 1.036 53 G CA 0.696 45.845 45.100 0.080 0.000 0.824 53 G HN 0.542 nan 8.290 nan 0.000 0.504 54 H N 0.156 119.210 119.070 -0.026 0.000 2.551 54 H HA 0.635 5.190 4.556 -0.001 0.000 0.321 54 H C 0.317 175.715 175.328 0.117 0.000 1.028 54 H CA -0.658 55.399 56.048 0.016 0.000 1.215 54 H CB 0.509 30.233 29.762 -0.062 0.000 1.414 54 H HN 0.346 nan 8.280 nan 0.000 0.480 55 N N 4.900 123.515 118.700 -0.142 0.000 2.459 55 N HA 0.239 4.978 4.740 -0.001 0.000 0.288 55 N C -2.007 173.226 175.510 -0.463 0.000 1.186 55 N CA -1.760 51.187 53.050 -0.172 0.000 0.917 55 N CB 1.550 39.955 38.487 -0.138 0.000 1.219 55 N HN 0.388 nan 8.380 nan 0.000 0.525 56 P HA -0.108 nan 4.420 nan 0.000 0.220 56 P C 0.561 177.580 177.300 -0.468 0.000 1.148 56 P CA 1.189 63.813 63.100 -0.793 0.000 0.803 56 P CB 0.271 31.447 31.700 -0.874 0.000 0.782 57 Q N -0.483 119.069 119.800 -0.414 0.000 2.297 57 Q HA -0.140 4.199 4.340 -0.001 0.000 0.208 57 Q C 1.246 177.144 176.000 -0.170 0.000 0.981 57 Q CA 1.226 56.862 55.803 -0.278 0.000 0.876 57 Q CB -0.890 27.693 28.738 -0.259 0.000 0.921 57 Q HN 0.345 nan 8.270 nan 0.000 0.446 58 D N -0.776 119.527 120.400 -0.162 0.000 2.340 58 D HA -0.007 4.632 4.640 -0.001 0.000 0.220 58 D C -0.344 175.994 176.300 0.062 0.000 1.039 58 D CA 0.105 54.090 54.000 -0.024 0.000 0.866 58 D CB 0.198 41.036 40.800 0.063 0.000 0.913 58 D HN 0.134 nan 8.370 nan 0.000 0.523 59 L N 1.120 122.353 121.223 0.018 0.000 2.360 59 L HA 0.098 4.438 4.340 -0.001 0.000 0.276 59 L C 0.599 177.534 176.870 0.108 0.000 1.121 59 L CA -0.255 54.669 54.840 0.140 0.000 0.845 59 L CB 0.534 42.653 42.059 0.101 0.000 1.143 59 L HN -0.329 nan 8.230 nan 0.000 0.452 60 K N 3.299 123.773 120.400 0.123 0.000 2.083 60 K HA 0.206 4.525 4.320 -0.001 0.000 0.246 60 K C 1.254 177.851 176.600 -0.003 0.000 1.160 60 K CA 0.254 56.542 56.287 0.002 0.000 1.060 60 K CB 0.172 32.622 32.500 -0.083 0.000 1.417 60 K HN 0.691 nan 8.250 nan 0.000 0.329 61 A N 2.774 125.618 122.820 0.041 0.000 1.948 61 A HA -0.242 4.078 4.320 -0.001 0.000 0.220 61 A C 1.593 179.181 177.584 0.006 0.000 1.177 61 A CA 2.040 54.123 52.037 0.077 0.000 0.636 61 A CB -0.344 18.660 19.000 0.008 0.000 0.815 61 A HN 0.831 nan 8.150 nan 0.000 0.449 62 D N -0.018 120.343 120.400 -0.065 0.000 2.378 62 D HA -0.202 4.437 4.640 -0.001 0.000 0.222 62 D C 1.451 177.657 176.300 -0.156 0.000 0.980 62 D CA 1.156 55.105 54.000 -0.085 0.000 0.907 62 D CB -0.441 40.313 40.800 -0.077 0.000 0.899 62 D HN 0.848 nan 8.370 nan 0.000 0.527 63 Q N -0.493 119.101 119.800 -0.342 0.000 2.247 63 Q HA 0.199 4.539 4.340 -0.001 0.000 0.204 63 Q C -0.423 175.249 176.000 -0.547 0.000 0.872 63 Q CA -0.266 55.243 55.803 -0.489 0.000 0.951 63 Q CB 0.011 28.339 28.738 -0.683 0.000 1.099 63 Q HN 0.150 nan 8.270 nan 0.000 0.501 64 F N 0.068 120.035 119.950 0.029 0.000 2.577 64 F HA 0.348 4.875 4.527 -0.001 0.000 0.318 64 F C 1.054 176.885 175.800 0.053 0.000 1.065 64 F CA -0.884 57.164 58.000 0.080 0.000 0.929 64 F CB 2.133 41.185 39.000 0.087 0.000 1.237 64 F HN -0.037 nan 8.300 nan 0.000 0.468 65 T N -3.663 111.069 114.554 0.298 0.000 2.990 65 T HA 0.234 4.584 4.350 -0.001 0.000 0.249 65 T C 0.058 174.691 174.700 -0.112 0.000 1.039 65 T CA 0.334 62.478 62.100 0.073 0.000 1.036 65 T CB -0.069 68.865 68.868 0.110 0.000 0.994 65 T HN 0.512 nan 8.240 nan 0.000 0.489 66 H N -0.071 119.130 119.070 0.218 0.000 2.947 66 H HA 0.498 5.054 4.556 -0.001 0.000 0.354 66 H C -1.366 174.025 175.328 0.106 0.000 1.085 66 H CA -0.776 55.386 56.048 0.190 0.000 1.253 66 H CB 1.924 31.847 29.762 0.269 0.000 1.757 66 H HN 0.178 nan 8.280 nan 0.000 0.523 67 I N 4.255 124.930 120.570 0.175 0.000 2.406 67 I HA 0.238 4.408 4.170 -0.001 0.000 0.290 67 I C -0.266 175.924 176.117 0.122 0.000 0.999 67 I CA -0.579 60.759 61.300 0.063 0.000 1.124 67 I CB 1.941 39.961 38.000 0.033 0.000 1.289 67 I HN 0.202 nan 8.210 nan 0.000 0.441 68 L N 6.372 127.601 121.223 0.009 0.000 2.272 68 L HA 0.371 4.711 4.340 -0.001 0.000 0.289 68 L C -0.985 175.953 176.870 0.112 0.000 1.032 68 L CA -0.771 54.058 54.840 -0.019 0.000 0.810 68 L CB 1.060 42.877 42.059 -0.402 0.000 1.205 68 L HN 0.493 nan 8.230 nan 0.000 0.422 69 Y N 3.331 123.665 120.300 0.056 0.000 2.404 69 Y HA 0.586 5.135 4.550 -0.001 0.000 0.344 69 Y C 0.026 175.933 175.900 0.011 0.000 0.970 69 Y CA -0.637 57.527 58.100 0.107 0.000 1.180 69 Y CB 1.126 39.734 38.460 0.248 0.000 1.138 69 Y HN 0.618 nan 8.280 nan 0.000 0.510 70 A N 6.116 128.671 122.820 -0.442 0.000 2.330 70 A HA 0.793 5.113 4.320 -0.001 0.000 0.327 70 A C -1.864 175.491 177.584 -0.381 0.000 1.155 70 A CA -0.425 51.257 52.037 -0.592 0.000 0.803 70 A CB 0.526 18.750 19.000 -1.293 0.000 1.208 70 A HN 0.622 nan 8.150 nan 0.000 0.477 71 F N 0.612 120.645 119.950 0.138 0.000 2.569 71 F HA 0.630 5.156 4.527 -0.001 0.000 0.312 71 F C 0.583 176.524 175.800 0.236 0.000 1.109 71 F CA -0.371 57.775 58.000 0.243 0.000 0.919 71 F CB 2.190 41.388 39.000 0.330 0.000 1.211 71 F HN 0.792 nan 8.300 nan 0.000 0.446 72 A N 2.346 125.370 122.820 0.341 0.000 2.304 72 A HA 0.571 4.890 4.320 -0.001 0.000 0.271 72 A C -0.342 177.175 177.584 -0.112 0.000 1.091 72 A CA -0.264 51.808 52.037 0.059 0.000 0.812 72 A CB 0.500 19.489 19.000 -0.019 0.000 1.056 72 A HN 0.717 nan 8.150 nan 0.000 0.489 73 N N -1.004 117.323 118.700 -0.621 0.000 2.525 73 N HA 0.707 5.447 4.740 -0.001 0.000 0.288 73 N C -1.314 173.797 175.510 -0.665 0.000 1.242 73 N CA -0.567 51.903 53.050 -0.967 0.000 0.905 73 N CB 0.958 38.484 38.487 -1.601 0.000 1.258 73 N HN 0.440 nan 8.380 nan 0.000 0.551 74 I N 0.490 120.804 120.570 -0.427 0.000 2.498 74 I HA 0.443 4.612 4.170 -0.001 0.000 0.290 74 I C 0.331 176.455 176.117 0.013 0.000 1.032 74 I CA -0.702 60.502 61.300 -0.160 0.000 1.073 74 I CB 1.966 39.786 38.000 -0.300 0.000 1.251 74 I HN 0.359 nan 8.210 nan 0.000 0.426 75 R N 5.684 126.242 120.500 0.098 0.000 2.560 75 R HA 0.372 4.711 4.340 -0.001 0.000 0.270 75 R C -1.690 174.582 176.300 -0.046 0.000 1.074 75 R CA -1.221 54.874 56.100 -0.009 0.000 1.140 75 R CB 0.624 30.867 30.300 -0.094 0.000 1.073 75 R HN 0.282 nan 8.270 nan 0.000 0.527 76 P HA -0.159 nan 4.420 nan 0.000 0.219 76 P C 0.532 177.811 177.300 -0.036 0.000 1.146 76 P CA 1.397 64.463 63.100 -0.057 0.000 0.808 76 P CB 0.215 31.881 31.700 -0.057 0.000 0.779 77 S N -2.082 113.598 115.700 -0.033 0.000 2.474 77 S HA 0.049 4.519 4.470 -0.001 0.000 0.235 77 S C 1.820 176.431 174.600 0.017 0.000 0.997 77 S CA 1.057 59.248 58.200 -0.014 0.000 0.949 77 S CB -1.229 61.955 63.200 -0.027 0.000 0.766 77 S HN 0.296 nan 8.310 nan 0.000 0.517 78 G N 0.857 109.678 108.800 0.036 0.000 2.213 78 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.226 78 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.226 78 G C -0.145 174.812 174.900 0.095 0.000 0.992 78 G CA 0.080 45.251 45.100 0.118 0.000 0.632 78 G HN 0.716 nan 8.290 nan 0.000 0.511 79 E N 1.042 121.256 120.200 0.023 0.000 2.417 79 E HA 0.378 4.727 4.350 -0.001 0.000 0.261 79 E C 0.227 176.835 176.600 0.013 0.000 1.000 79 E CA -0.235 56.161 56.400 -0.008 0.000 0.919 79 E CB 0.615 30.295 29.700 -0.034 0.000 0.955 79 E HN 0.158 nan 8.360 nan 0.000 0.455 80 V N 6.290 126.156 119.914 -0.080 0.000 2.567 80 V HA 0.313 4.433 4.120 -0.001 0.000 0.289 80 V C -0.442 175.696 176.094 0.073 0.000 1.049 80 V CA -0.203 62.031 62.300 -0.109 0.000 0.969 80 V CB 0.442 32.031 31.823 -0.390 0.000 0.995 80 V HN 0.637 nan 8.190 nan 0.000 0.471 81 Y N 2.189 122.406 120.300 -0.138 0.000 2.615 81 Y HA 0.770 5.320 4.550 -0.001 0.000 0.341 81 Y C -0.986 174.898 175.900 -0.028 0.000 1.089 81 Y CA -1.660 56.396 58.100 -0.074 0.000 1.049 81 Y CB 1.279 39.696 38.460 -0.071 0.000 1.296 81 Y HN 0.375 nan 8.280 nan 0.000 0.470 82 L N 2.646 123.914 121.223 0.076 0.000 2.367 82 L HA 0.205 4.545 4.340 -0.001 0.000 0.275 82 L C 1.181 178.061 176.870 0.016 0.000 1.129 82 L CA 0.040 54.916 54.840 0.058 0.000 0.839 82 L CB 1.438 43.594 42.059 0.161 0.000 1.133 82 L HN 1.007 nan 8.230 nan 0.000 0.453 83 S N -0.090 115.618 115.700 0.013 0.000 2.461 83 S HA -0.055 4.414 4.470 -0.001 0.000 0.228 83 S C 0.433 175.151 174.600 0.197 0.000 1.005 83 S CA 0.317 58.545 58.200 0.047 0.000 0.942 83 S CB 0.015 63.346 63.200 0.218 0.000 0.776 83 S HN 0.740 nan 8.310 nan 0.000 0.514 84 D N 1.197 121.744 120.400 0.246 0.000 2.328 84 D HA 0.201 4.841 4.640 -0.001 0.000 0.243 84 D C 0.861 177.338 176.300 0.297 0.000 1.324 84 D CA 0.057 54.234 54.000 0.296 0.000 0.966 84 D CB 1.240 42.259 40.800 0.364 0.000 1.324 84 D HN 0.132 nan 8.370 nan 0.000 0.549 85 T N 0.134 114.852 114.554 0.273 0.000 2.962 85 T HA -0.124 4.225 4.350 -0.001 0.000 0.270 85 T C 1.772 176.621 174.700 0.248 0.000 1.088 85 T CA 0.359 62.600 62.100 0.236 0.000 1.127 85 T CB -0.291 68.707 68.868 0.217 0.000 0.883 85 T HN 0.576 nan 8.240 nan 0.000 0.493 86 W N 2.212 123.620 121.300 0.180 0.000 2.352 86 W HA -0.082 4.577 4.660 -0.000 0.000 0.322 86 W C 2.569 179.194 176.519 0.177 0.000 1.208 86 W CA 1.411 58.864 57.345 0.179 0.000 1.286 86 W CB -0.656 28.931 29.460 0.211 0.000 1.167 86 W HN 0.388 nan 8.180 nan 0.000 0.469 87 A N 0.829 123.778 122.820 0.215 0.000 1.908 87 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 87 A C 1.653 179.295 177.584 0.097 0.000 1.181 87 A CA 2.259 54.353 52.037 0.095 0.000 0.627 87 A CB -1.090 18.062 19.000 0.254 0.000 0.818 87 A HN 0.341 nan 8.150 nan 0.000 0.445 88 D N -1.020 119.489 120.400 0.183 0.000 2.091 88 D HA -0.074 4.566 4.640 -0.001 0.000 0.199 88 D C 2.065 178.372 176.300 0.011 0.000 0.980 88 D CA 2.370 56.491 54.000 0.200 0.000 0.831 88 D CB -0.344 40.613 40.800 0.262 0.000 0.987 88 D HN 0.630 nan 8.370 nan 0.000 0.460 89 T N -3.483 111.053 114.554 -0.031 0.000 2.966 89 T HA 0.104 4.454 4.350 -0.001 0.000 0.254 89 T C 1.004 175.630 174.700 -0.123 0.000 0.961 89 T CA -0.218 61.809 62.100 -0.123 0.000 0.915 89 T CB 0.445 69.252 68.868 -0.102 0.000 1.186 89 T HN -0.226 nan 8.240 nan 0.000 0.505 90 D N 1.293 121.601 120.400 -0.153 0.000 2.323 90 D HA 0.155 4.795 4.640 -0.001 0.000 0.218 90 D C 0.809 176.854 176.300 -0.425 0.000 0.973 90 D CA 0.419 54.328 54.000 -0.151 0.000 0.890 90 D CB 0.006 40.823 40.800 0.028 0.000 1.011 90 D HN 0.408 nan 8.370 nan 0.000 0.499 91 K N 1.307 121.084 120.400 -1.039 0.000 2.472 91 K HA -0.042 4.277 4.320 -0.001 0.000 0.280 91 K C -0.667 175.614 176.600 -0.532 0.000 1.028 91 K CA 0.070 55.671 56.287 -1.145 0.000 1.045 91 K CB 0.215 31.947 32.500 -1.280 0.000 0.902 91 K HN -0.020 nan 8.250 nan 0.000 0.478 92 H N 2.421 121.167 119.070 -0.541 0.000 2.525 92 H HA 0.216 4.772 4.556 -0.001 0.000 0.339 92 H C -0.932 174.113 175.328 -0.472 0.000 1.109 92 H CA 0.080 55.798 56.048 -0.551 0.000 1.352 92 H CB 0.527 29.754 29.762 -0.892 0.000 1.461 92 H HN 0.433 nan 8.280 nan 0.000 0.533 93 Y N 1.698 121.895 120.300 -0.172 0.000 2.567 93 Y HA 0.308 4.858 4.550 -0.000 0.000 0.333 93 Y C -1.893 173.944 175.900 -0.105 0.000 1.106 93 Y CA -2.644 55.392 58.100 -0.107 0.000 1.157 93 Y CB 1.106 39.490 38.460 -0.127 0.000 1.277 93 Y HN 0.583 nan 8.280 nan 0.000 0.490 94 P HA 0.073 nan 4.420 nan 0.000 0.261 94 P C 0.450 177.759 177.300 0.014 0.000 1.183 94 P CA 1.815 64.949 63.100 0.057 0.000 0.761 94 P CB 0.279 32.020 31.700 0.068 0.000 0.785 95 G N 2.497 111.283 108.800 -0.024 0.000 2.259 95 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.217 95 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.217 95 G C -0.316 174.529 174.900 -0.091 0.000 1.001 95 G CA -0.462 44.612 45.100 -0.043 0.000 0.627 95 G HN 0.510 nan 8.290 nan 0.000 0.501 96 D N 2.275 122.574 120.400 -0.170 0.000 2.316 96 D HA 0.476 5.115 4.640 -0.001 0.000 0.245 96 D C 0.683 176.685 176.300 -0.498 0.000 1.171 96 D CA 0.136 53.945 54.000 -0.318 0.000 0.856 96 D CB 1.153 41.605 40.800 -0.579 0.000 1.090 96 D HN 0.403 nan 8.370 nan 0.000 0.476 97 K N 1.321 121.525 120.400 -0.327 0.000 2.219 97 K HA 0.123 4.443 4.320 -0.001 0.000 0.258 97 K C 0.556 176.903 176.600 -0.422 0.000 1.008 97 K CA -0.208 55.902 56.287 -0.295 0.000 0.928 97 K CB 1.029 33.495 32.500 -0.056 0.000 0.983 97 K HN 0.494 nan 8.250 nan 0.000 0.484 98 W N 0.257 121.559 121.300 0.003 0.000 2.762 98 W HA -0.012 4.648 4.660 -0.000 0.000 0.265 98 W C 1.229 177.760 176.519 0.020 0.000 1.263 98 W CA 0.042 57.362 57.345 -0.041 0.000 1.411 98 W CB 0.325 29.719 29.460 -0.110 0.000 1.065 98 W HN 0.671 nan 8.180 nan 0.000 0.609 99 D N 0.101 120.634 120.400 0.222 0.000 2.340 99 D HA -0.023 4.616 4.640 -0.001 0.000 0.217 99 D C -0.055 176.320 176.300 0.124 0.000 1.081 99 D CA 0.111 54.206 54.000 0.158 0.000 0.842 99 D CB -0.747 40.130 40.800 0.129 0.000 0.934 99 D HN 0.084 nan 8.370 nan 0.000 0.511 100 E N 2.887 123.167 120.200 0.134 0.000 2.417 100 E HA 0.077 4.427 4.350 -0.001 0.000 0.261 100 E C -1.826 174.835 176.600 0.102 0.000 1.000 100 E CA -1.193 55.275 56.400 0.114 0.000 0.919 100 E CB 0.422 30.207 29.700 0.143 0.000 0.955 100 E HN 0.283 nan 8.360 nan 0.000 0.455 101 P HA -0.040 nan 4.420 nan 0.000 0.264 101 P C 0.383 177.714 177.300 0.051 0.000 1.183 101 P CA 0.440 63.574 63.100 0.056 0.000 0.763 101 P CB 0.561 32.284 31.700 0.039 0.000 0.807 102 G N 2.427 111.257 108.800 0.050 0.000 2.796 102 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.571 102 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.571 102 G C -0.499 174.438 174.900 0.062 0.000 1.370 102 G CA -0.403 44.722 45.100 0.041 0.000 0.856 102 G HN 0.834 nan 8.290 nan 0.000 0.538 103 N N 1.237 119.970 118.700 0.054 0.000 2.406 103 N HA 0.410 5.149 4.740 -0.001 0.000 0.251 103 N C -0.308 175.280 175.510 0.130 0.000 1.069 103 N CA -0.245 52.860 53.050 0.091 0.000 0.947 103 N CB 0.161 38.673 38.487 0.041 0.000 1.111 103 N HN 0.591 nan 8.380 nan 0.000 0.497 104 N N 1.939 120.690 118.700 0.084 0.000 2.240 104 N HA 0.399 5.139 4.740 -0.001 0.000 0.302 104 N C -1.147 174.030 175.510 -0.554 0.000 1.106 104 N CA -0.530 52.406 53.050 -0.191 0.000 0.778 104 N CB 2.004 40.328 38.487 -0.272 0.000 1.431 104 N HN 0.223 nan 8.380 nan 0.000 0.479 105 V N -0.149 119.197 119.914 -0.947 0.000 2.547 105 V HA 0.616 4.735 4.120 -0.001 0.000 0.299 105 V C -0.596 174.769 176.094 -1.215 0.000 1.040 105 V CA -0.429 61.219 62.300 -1.086 0.000 0.913 105 V CB 0.749 31.877 31.823 -1.157 0.000 0.992 105 V HN 0.664 nan 8.190 nan 0.000 0.449 106 Y N 1.653 121.687 120.300 -0.443 0.000 3.288 106 Y HA 0.772 5.321 4.550 -0.001 0.000 0.283 106 Y C 1.499 177.200 175.900 -0.331 0.000 1.866 106 Y CA 0.216 58.055 58.100 -0.435 0.000 0.808 106 Y CB 0.004 38.077 38.460 -0.644 0.000 1.331 106 Y HN 1.099 nan 8.280 nan 0.000 0.664 107 G N 0.201 108.944 108.800 -0.095 0.000 2.633 107 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.263 107 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.263 107 G C 0.696 175.607 174.900 0.019 0.000 1.310 107 G CA -0.108 44.950 45.100 -0.072 0.000 0.914 107 G HN 0.799 nan 8.290 nan 0.000 0.569 108 C N 0.037 119.355 119.300 0.030 0.000 2.432 108 C HA 0.020 4.480 4.460 -0.001 0.000 0.280 108 C C 3.006 177.812 174.990 -0.308 0.000 1.353 108 C CA 0.972 59.943 59.018 -0.080 0.000 1.766 108 C CB -1.402 26.432 27.740 0.157 0.000 1.924 108 C HN 0.522 nan 8.230 nan 0.000 0.509 109 I N 1.758 122.110 120.570 -0.362 0.000 2.163 109 I HA -0.216 3.954 4.170 -0.001 0.000 0.243 109 I C 2.563 178.408 176.117 -0.453 0.000 1.085 109 I CA 1.735 62.722 61.300 -0.521 0.000 1.347 109 I CB -1.326 36.399 38.000 -0.458 0.000 1.044 109 I HN 0.449 nan 8.210 nan 0.000 0.408 110 K N 0.461 120.640 120.400 -0.368 0.000 2.063 110 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 110 K C 2.113 178.560 176.600 -0.254 0.000 1.048 110 K CA 1.289 57.388 56.287 -0.314 0.000 0.928 110 K CB 0.078 32.407 32.500 -0.285 0.000 0.713 110 K HN 0.257 nan 8.250 nan 0.000 0.442 111 Q N -0.062 119.557 119.800 -0.302 0.000 2.124 111 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 111 Q C 2.106 177.902 176.000 -0.340 0.000 0.977 111 Q CA 1.128 56.724 55.803 -0.345 0.000 0.850 111 Q CB -0.173 28.268 28.738 -0.495 0.000 0.901 111 Q HN 0.399 nan 8.270 nan 0.000 0.429 112 M N -0.702 118.667 119.600 -0.386 0.000 2.086 112 M HA -0.176 4.303 4.480 -0.001 0.000 0.261 112 M C 2.092 178.207 176.300 -0.308 0.000 1.067 112 M CA 1.310 56.383 55.300 -0.377 0.000 1.116 112 M CB -1.242 31.068 32.600 -0.483 0.000 1.348 112 M HN 0.188 nan 8.290 nan 0.000 0.407 113 Y N 1.131 121.185 120.300 -0.411 0.000 2.181 113 Y HA -0.196 4.354 4.550 -0.001 0.000 0.288 113 Y C 2.189 177.949 175.900 -0.233 0.000 1.146 113 Y CA 1.579 59.480 58.100 -0.332 0.000 1.164 113 Y CB -0.359 37.892 38.460 -0.349 0.000 0.982 113 Y HN 0.104 nan 8.280 nan 0.000 0.515 114 L N -0.681 120.453 121.223 -0.148 0.000 2.042 114 L HA -0.295 4.045 4.340 -0.001 0.000 0.210 114 L C 2.437 179.170 176.870 -0.228 0.000 1.076 114 L CA 1.361 56.099 54.840 -0.171 0.000 0.749 114 L CB -0.762 41.208 42.059 -0.148 0.000 0.893 114 L HN 0.314 nan 8.230 nan 0.000 0.432 115 L N -0.407 120.675 121.223 -0.235 0.000 2.017 115 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 115 L C 2.797 179.540 176.870 -0.212 0.000 1.073 115 L CA 1.407 56.127 54.840 -0.200 0.000 0.745 115 L CB -0.592 41.355 42.059 -0.187 0.000 0.894 115 L HN 0.294 nan 8.230 nan 0.000 0.432 116 K N 0.513 120.739 120.400 -0.289 0.000 2.020 116 K HA -0.227 4.093 4.320 -0.001 0.000 0.212 116 K C 2.078 178.484 176.600 -0.323 0.000 1.050 116 K CA 1.476 57.578 56.287 -0.309 0.000 0.929 116 K CB -0.280 31.959 32.500 -0.434 0.000 0.714 116 K HN 0.308 nan 8.250 nan 0.000 0.443 117 K N 0.685 120.823 120.400 -0.437 0.000 2.113 117 K HA -0.192 4.128 4.320 -0.001 0.000 0.208 117 K C 1.878 178.372 176.600 -0.177 0.000 1.047 117 K CA 1.717 57.818 56.287 -0.310 0.000 0.928 117 K CB -0.163 32.181 32.500 -0.261 0.000 0.716 117 K HN 0.112 nan 8.250 nan 0.000 0.446 118 N N 0.190 118.793 118.700 -0.162 0.000 2.424 118 N HA -0.069 4.671 4.740 -0.001 0.000 0.178 118 N C -0.534 174.920 175.510 -0.094 0.000 1.060 118 N CA 0.219 53.202 53.050 -0.111 0.000 0.901 118 N CB 0.363 38.787 38.487 -0.105 0.000 0.979 118 N HN -0.009 nan 8.380 nan 0.000 0.451 119 N N 0.208 118.845 118.700 -0.104 0.000 2.609 119 N HA 0.192 4.932 4.740 -0.001 0.000 0.268 119 N C -0.238 175.222 175.510 -0.083 0.000 1.106 119 N CA -0.379 52.625 53.050 -0.078 0.000 0.823 119 N CB 0.541 38.992 38.487 -0.061 0.000 1.263 119 N HN -0.138 nan 8.380 nan 0.000 0.533 120 R N 1.647 122.103 120.500 -0.072 0.000 2.285 120 R HA 0.003 4.343 4.340 -0.001 0.000 0.213 120 R C 0.575 176.843 176.300 -0.054 0.000 1.068 120 R CA 0.499 56.559 56.100 -0.066 0.000 1.004 120 R CB -0.561 29.707 30.300 -0.053 0.000 0.873 120 R HN 0.529 nan 8.270 nan 0.000 0.467 121 N N 0.342 119.013 118.700 -0.048 0.000 2.336 121 N HA -0.018 4.722 4.740 -0.001 0.000 0.189 121 N C -0.673 174.800 175.510 -0.062 0.000 1.113 121 N CA -0.034 52.989 53.050 -0.046 0.000 0.858 121 N CB 0.203 38.672 38.487 -0.030 0.000 0.970 121 N HN -0.031 nan 8.380 nan 0.000 0.471 122 L N 1.071 122.258 121.223 -0.060 0.000 2.264 122 L HA 0.447 4.787 4.340 -0.001 0.000 0.289 122 L C -0.730 176.099 176.870 -0.067 0.000 1.044 122 L CA -0.375 54.432 54.840 -0.054 0.000 0.807 122 L CB 0.669 42.709 42.059 -0.031 0.000 1.192 122 L HN -0.164 nan 8.230 nan 0.000 0.425 123 K N 2.244 122.582 120.400 -0.103 0.000 2.123 123 K HA 0.724 5.043 4.320 -0.001 0.000 0.259 123 K C -0.452 176.215 176.600 0.112 0.000 0.960 123 K CA -0.439 55.843 56.287 -0.008 0.000 0.872 123 K CB 1.715 34.186 32.500 -0.048 0.000 1.079 123 K HN 0.705 nan 8.250 nan 0.000 0.440 124 T N -0.374 114.299 114.554 0.198 0.000 2.856 124 T HA 0.772 5.121 4.350 -0.001 0.000 0.283 124 T C -0.724 174.270 174.700 0.490 0.000 1.008 124 T CA -0.914 61.368 62.100 0.305 0.000 0.997 124 T CB 0.707 69.679 68.868 0.174 0.000 0.992 124 T HN 0.143 nan 8.240 nan 0.000 0.454 125 L N 2.043 123.507 121.223 0.402 0.000 2.388 125 L HA 0.519 4.859 4.340 -0.001 0.000 0.264 125 L C -0.510 176.254 176.870 -0.178 0.000 0.998 125 L CA -0.927 54.013 54.840 0.165 0.000 0.817 125 L CB 2.253 44.387 42.059 0.126 0.000 1.338 125 L HN 0.674 nan 8.230 nan 0.000 0.414 126 L N 2.008 122.880 121.223 -0.585 0.000 2.278 126 L HA 0.398 4.737 4.340 -0.001 0.000 0.287 126 L C -0.026 176.759 176.870 -0.142 0.000 1.072 126 L CA 0.125 54.558 54.840 -0.679 0.000 0.819 126 L CB 1.284 42.851 42.059 -0.819 0.000 1.176 126 L HN 0.692 nan 8.230 nan 0.000 0.435 127 S N 5.724 121.452 115.700 0.047 0.000 2.457 127 S HA 0.595 5.065 4.470 -0.001 0.000 0.289 127 S C -0.425 174.413 174.600 0.396 0.000 1.163 127 S CA -0.602 57.754 58.200 0.260 0.000 1.078 127 S CB 0.574 63.977 63.200 0.338 0.000 0.987 127 S HN 0.502 nan 8.310 nan 0.000 0.482 128 I N 4.659 125.488 120.570 0.431 0.000 2.406 128 I HA 0.638 4.808 4.170 -0.001 0.000 0.290 128 I C 0.932 177.356 176.117 0.511 0.000 0.999 128 I CA -0.202 61.336 61.300 0.395 0.000 1.124 128 I CB 1.410 39.586 38.000 0.293 0.000 1.289 128 I HN 0.948 nan 8.210 nan 0.000 0.441 129 G N 4.216 113.199 108.800 0.306 0.000 2.964 129 G HA2 0.286 4.246 3.960 -0.001 0.000 0.229 129 G HA3 0.286 4.246 3.960 -0.001 0.000 0.229 129 G C 0.172 174.793 174.900 -0.465 0.000 1.395 129 G CA 0.039 45.218 45.100 0.133 0.000 1.060 129 G HN 1.677 nan 8.290 nan 0.000 0.568 130 G N -1.928 106.517 108.800 -0.592 0.000 2.757 130 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.638 130 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.638 130 G C 0.820 175.461 174.900 -0.431 0.000 1.344 130 G CA 0.547 44.989 45.100 -1.097 0.000 0.855 130 G HN 1.803 nan 8.290 nan 0.000 0.537 131 W N -0.046 120.944 121.300 -0.517 0.000 2.317 131 W HA -0.209 4.450 4.660 -0.001 0.000 0.318 131 W C 2.513 178.858 176.519 -0.291 0.000 1.227 131 W CA 2.673 59.813 57.345 -0.342 0.000 1.269 131 W CB -0.570 28.716 29.460 -0.289 0.000 1.155 131 W HN 0.694 nan 8.180 nan 0.000 0.484 132 T N -0.218 114.152 114.554 -0.308 0.000 2.708 132 T HA -0.270 4.080 4.350 -0.001 0.000 0.266 132 T C 1.411 175.967 174.700 -0.241 0.000 1.037 132 T CA 1.887 63.766 62.100 -0.368 0.000 1.146 132 T CB -0.948 67.638 68.868 -0.470 0.000 0.865 132 T HN 0.310 nan 8.240 nan 0.000 0.435 133 Y N 0.873 120.997 120.300 -0.293 0.000 2.519 133 Y HA 0.062 4.612 4.550 -0.001 0.000 0.287 133 Y C 2.926 178.607 175.900 -0.364 0.000 1.128 133 Y CA -0.456 57.453 58.100 -0.318 0.000 1.282 133 Y CB -0.072 38.190 38.460 -0.330 0.000 1.027 133 Y HN 0.145 nan 8.280 nan 0.000 0.551 134 S N 0.816 116.435 115.700 -0.135 0.000 2.400 134 S HA -0.141 4.329 4.470 -0.001 0.000 0.232 134 S C -0.752 173.776 174.600 -0.119 0.000 1.025 134 S CA 1.211 59.403 58.200 -0.012 0.000 0.993 134 S CB -1.195 62.013 63.200 0.014 0.000 0.808 134 S HN 0.343 nan 8.310 nan 0.000 0.478 135 P HA -0.137 nan 4.420 nan 0.000 0.219 135 P C 0.763 177.944 177.300 -0.199 0.000 1.151 135 P CA 1.137 64.138 63.100 -0.165 0.000 0.850 135 P CB -0.181 31.420 31.700 -0.164 0.000 0.784 136 N N -2.342 116.182 118.700 -0.292 0.000 2.515 136 N HA -0.010 4.730 4.740 -0.001 0.000 0.185 136 N C 1.186 176.422 175.510 -0.457 0.000 1.109 136 N CA 0.588 53.428 53.050 -0.349 0.000 0.903 136 N CB -0.632 37.622 38.487 -0.388 0.000 0.969 136 N HN 0.219 nan 8.380 nan 0.000 0.450 137 F N 1.928 121.531 119.950 -0.578 0.000 2.187 137 F HA -0.032 4.495 4.527 -0.001 0.000 0.295 137 F C 2.255 177.589 175.800 -0.777 0.000 1.091 137 F CA 0.758 58.205 58.000 -0.921 0.000 1.308 137 F CB -0.219 37.583 39.000 -1.997 0.000 1.030 137 F HN 0.068 nan 8.300 nan 0.000 0.487 138 K N -0.298 119.887 120.400 -0.359 0.000 2.020 138 K HA -0.193 4.127 4.320 -0.001 0.000 0.212 138 K C 1.742 178.313 176.600 -0.049 0.000 1.050 138 K CA 2.234 58.463 56.287 -0.097 0.000 0.929 138 K CB -1.270 31.254 32.500 0.039 0.000 0.714 138 K HN 0.148 nan 8.250 nan 0.000 0.443 139 T N 1.870 116.382 114.554 -0.070 0.000 2.732 139 T HA -0.036 4.314 4.350 -0.001 0.000 0.261 139 T C -0.967 173.714 174.700 -0.031 0.000 1.040 139 T CA 1.286 63.364 62.100 -0.037 0.000 1.145 139 T CB -0.932 67.909 68.868 -0.044 0.000 0.866 139 T HN 0.315 nan 8.240 nan 0.000 0.427 140 P HA -0.067 nan 4.420 nan 0.000 0.216 140 P C 1.389 178.685 177.300 -0.007 0.000 1.150 140 P CA 1.438 64.532 63.100 -0.010 0.000 0.837 140 P CB -0.194 31.516 31.700 0.016 0.000 0.786 141 A N 0.780 123.573 122.820 -0.046 0.000 2.015 141 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 141 A C 2.365 179.993 177.584 0.072 0.000 1.163 141 A CA 1.928 53.969 52.037 0.006 0.000 0.646 141 A CB -1.440 17.569 19.000 0.014 0.000 0.806 141 A HN 0.400 nan 8.150 nan 0.000 0.448 142 S N -0.631 115.106 115.700 0.062 0.000 2.515 142 S HA 0.033 4.503 4.470 -0.001 0.000 0.231 142 S C 0.900 175.529 174.600 0.049 0.000 0.987 142 S CA 0.911 59.152 58.200 0.069 0.000 0.936 142 S CB -0.891 62.345 63.200 0.059 0.000 0.766 142 S HN 0.804 nan 8.310 nan 0.000 0.528 143 T N -2.135 112.442 114.554 0.039 0.000 2.916 143 T HA 0.517 4.867 4.350 -0.001 0.000 0.292 143 T C 0.365 175.086 174.700 0.035 0.000 1.055 143 T CA -0.766 61.354 62.100 0.034 0.000 1.009 143 T CB 1.920 70.804 68.868 0.026 0.000 1.118 143 T HN 0.054 nan 8.240 nan 0.000 0.497 144 E N 0.074 120.293 120.200 0.032 0.000 2.153 144 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 144 E C 1.398 178.019 176.600 0.035 0.000 0.988 144 E CA 1.271 57.690 56.400 0.031 0.000 0.811 144 E CB 0.062 29.778 29.700 0.027 0.000 0.746 144 E HN 0.729 nan 8.360 nan 0.000 0.466 145 E N -0.486 119.733 120.200 0.032 0.000 2.072 145 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 145 E C 1.916 178.542 176.600 0.044 0.000 0.985 145 E CA 1.151 57.571 56.400 0.032 0.000 0.801 145 E CB -0.659 29.055 29.700 0.023 0.000 0.750 145 E HN 0.369 nan 8.360 nan 0.000 0.452 146 G N 0.871 109.697 108.800 0.043 0.000 2.421 146 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.216 146 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.216 146 G C 1.553 176.510 174.900 0.094 0.000 1.171 146 G CA 0.764 45.898 45.100 0.056 0.000 0.775 146 G HN 0.126 nan 8.290 nan 0.000 0.543 147 R N 0.033 120.575 120.500 0.070 0.000 2.081 147 R HA -0.021 4.319 4.340 -0.001 0.000 0.235 147 R C 2.607 178.983 176.300 0.127 0.000 1.131 147 R CA 1.201 57.348 56.100 0.078 0.000 0.960 147 R CB -0.139 30.184 30.300 0.037 0.000 0.856 147 R HN 0.116 nan 8.270 nan 0.000 0.436 148 K N 0.853 121.308 120.400 0.091 0.000 2.097 148 K HA -0.115 4.205 4.320 -0.001 0.000 0.205 148 K C 1.924 178.585 176.600 0.102 0.000 1.050 148 K CA 1.168 57.507 56.287 0.088 0.000 0.938 148 K CB -0.133 32.401 32.500 0.056 0.000 0.718 148 K HN -0.037 nan 8.250 nan 0.000 0.442 149 K N 0.409 120.868 120.400 0.099 0.000 2.032 149 K HA -0.117 4.203 4.320 -0.001 0.000 0.209 149 K C 1.980 178.648 176.600 0.113 0.000 1.048 149 K CA 1.120 57.456 56.287 0.080 0.000 0.927 149 K CB -0.483 32.056 32.500 0.064 0.000 0.712 149 K HN 0.013 nan 8.250 nan 0.000 0.441 150 F N 0.698 120.658 119.950 0.016 0.000 2.043 150 F HA -0.279 4.248 4.527 -0.001 0.000 0.297 150 F C 1.976 177.793 175.800 0.029 0.000 1.121 150 F CA 2.045 60.062 58.000 0.027 0.000 1.199 150 F CB -0.782 38.249 39.000 0.052 0.000 0.968 150 F HN 0.108 nan 8.300 nan 0.000 0.478 151 A N -0.157 122.862 122.820 0.330 0.000 1.883 151 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 151 A C 1.979 179.595 177.584 0.054 0.000 1.186 151 A CA 2.182 54.336 52.037 0.195 0.000 0.624 151 A CB -1.094 18.000 19.000 0.156 0.000 0.822 151 A HN 0.491 nan 8.150 nan 0.000 0.444 152 D N -0.651 119.773 120.400 0.040 0.000 2.097 152 D HA -0.100 4.540 4.640 -0.001 0.000 0.197 152 D C 2.395 178.672 176.300 -0.038 0.000 0.984 152 D CA 2.183 56.186 54.000 0.005 0.000 0.826 152 D CB -0.722 40.088 40.800 0.016 0.000 0.973 152 D HN 0.619 nan 8.370 nan 0.000 0.460 153 T N -1.066 113.454 114.554 -0.057 0.000 2.867 153 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 153 T C 2.081 176.695 174.700 -0.142 0.000 1.057 153 T CA 1.698 63.744 62.100 -0.089 0.000 1.136 153 T CB -0.391 68.423 68.868 -0.090 0.000 0.874 153 T HN 0.123 nan 8.240 nan 0.000 0.466 154 S N 1.855 117.428 115.700 -0.212 0.000 2.387 154 S HA 0.103 4.573 4.470 -0.001 0.000 0.226 154 S C 2.064 176.572 174.600 -0.153 0.000 1.026 154 S CA 0.409 58.467 58.200 -0.238 0.000 0.972 154 S CB -0.750 62.246 63.200 -0.341 0.000 0.814 154 S HN 0.360 nan 8.310 nan 0.000 0.477 155 L N 1.928 123.077 121.223 -0.124 0.000 2.056 155 L HA -0.001 4.339 4.340 -0.001 0.000 0.207 155 L C 2.471 179.226 176.870 -0.193 0.000 1.078 155 L CA 1.983 56.725 54.840 -0.163 0.000 0.749 155 L CB -0.990 40.995 42.059 -0.123 0.000 0.901 155 L HN 0.406 nan 8.230 nan 0.000 0.433 156 K N -0.308 120.015 120.400 -0.128 0.000 2.044 156 K HA -0.243 4.076 4.320 -0.001 0.000 0.210 156 K C 2.181 178.731 176.600 -0.083 0.000 1.049 156 K CA 1.482 57.708 56.287 -0.102 0.000 0.927 156 K CB -0.075 32.386 32.500 -0.065 0.000 0.713 156 K HN 0.216 nan 8.250 nan 0.000 0.443 157 L N 1.416 122.599 121.223 -0.067 0.000 2.017 157 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 157 L C 2.517 179.396 176.870 0.016 0.000 1.073 157 L CA 1.615 56.446 54.840 -0.014 0.000 0.745 157 L CB -0.783 41.252 42.059 -0.041 0.000 0.894 157 L HN 0.355 nan 8.230 nan 0.000 0.432 158 M N -0.208 119.362 119.600 -0.049 0.000 2.065 158 M HA -0.297 4.183 4.480 -0.001 0.000 0.259 158 M C 2.102 178.381 176.300 -0.035 0.000 1.069 158 M CA 2.313 57.612 55.300 -0.003 0.000 1.110 158 M CB -0.139 32.386 32.600 -0.125 0.000 1.328 158 M HN 0.286 nan 8.290 nan 0.000 0.405 159 K N -1.086 119.205 120.400 -0.182 0.000 2.296 159 K HA -0.036 4.284 4.320 -0.001 0.000 0.200 159 K C 1.194 177.801 176.600 0.012 0.000 1.048 159 K CA 1.511 57.732 56.287 -0.110 0.000 0.966 159 K CB -0.377 31.853 32.500 -0.451 0.000 0.754 159 K HN 0.299 nan 8.250 nan 0.000 0.466 160 D N 0.767 121.151 120.400 -0.026 0.000 2.162 160 D HA 0.014 4.653 4.640 -0.001 0.000 0.203 160 D C 1.465 177.781 176.300 0.028 0.000 0.967 160 D CA 0.972 54.983 54.000 0.018 0.000 0.840 160 D CB 0.165 40.978 40.800 0.023 0.000 0.972 160 D HN 0.228 nan 8.370 nan 0.000 0.482 161 L N -0.692 120.502 121.223 -0.049 0.000 2.607 161 L HA 0.282 4.621 4.340 -0.001 0.000 0.228 161 L C 1.101 177.628 176.870 -0.573 0.000 1.123 161 L CA 0.137 54.853 54.840 -0.207 0.000 0.890 161 L CB 0.387 42.450 42.059 0.006 0.000 1.103 161 L HN 0.035 nan 8.230 nan 0.000 0.468 162 G N 0.012 108.341 108.800 -0.785 0.000 2.149 162 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.235 162 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.235 162 G C -0.097 174.292 174.900 -0.852 0.000 1.018 162 G CA -0.447 43.802 45.100 -1.418 0.000 0.728 162 G HN 0.139 nan 8.290 nan 0.000 0.508 163 F N 0.235 119.997 119.950 -0.314 0.000 2.399 163 F HA 0.438 4.965 4.527 -0.001 0.000 0.328 163 F C 1.339 177.297 175.800 0.263 0.000 1.084 163 F CA -0.717 57.276 58.000 -0.011 0.000 1.053 163 F CB 0.951 39.940 39.000 -0.018 0.000 1.209 163 F HN -0.019 nan 8.300 nan 0.000 0.502 164 D N 1.091 121.811 120.400 0.533 0.000 2.349 164 D HA 0.225 4.865 4.640 -0.001 0.000 0.224 164 D C 0.813 177.453 176.300 0.566 0.000 1.029 164 D CA 0.610 54.967 54.000 0.594 0.000 0.879 164 D CB 0.424 41.464 40.800 0.399 0.000 0.906 164 D HN 0.701 nan 8.370 nan 0.000 0.528 165 G N 0.740 109.776 108.800 0.393 0.000 2.323 165 G HA2 0.373 4.332 3.960 -0.001 0.000 0.291 165 G HA3 0.373 4.332 3.960 -0.001 0.000 0.291 165 G C -1.713 173.243 174.900 0.093 0.000 1.278 165 G CA -0.745 44.506 45.100 0.251 0.000 0.860 165 G HN 0.112 nan 8.290 nan 0.000 0.504 166 I N -2.104 118.496 120.570 0.051 0.000 2.769 166 I HA 0.844 5.014 4.170 -0.001 0.000 0.298 166 I C -1.864 174.274 176.117 0.035 0.000 1.128 166 I CA -1.023 60.281 61.300 0.007 0.000 1.031 166 I CB 2.647 40.656 38.000 0.015 0.000 1.235 166 I HN 0.501 nan 8.210 nan 0.000 0.423 167 D N 5.067 125.509 120.400 0.070 0.000 2.505 167 D HA 0.629 5.268 4.640 -0.001 0.000 0.249 167 D C -1.279 175.167 176.300 0.243 0.000 1.082 167 D CA -0.335 53.727 54.000 0.104 0.000 0.839 167 D CB 1.910 42.766 40.800 0.094 0.000 1.317 167 D HN 0.612 nan 8.370 nan 0.000 0.497 168 I N 2.763 123.496 120.570 0.272 0.000 2.378 168 I HA 0.326 4.496 4.170 -0.001 0.000 0.291 168 I C -0.814 175.505 176.117 0.337 0.000 0.992 168 I CA -0.813 60.719 61.300 0.387 0.000 1.154 168 I CB 1.843 40.102 38.000 0.432 0.000 1.315 168 I HN 0.257 nan 8.210 nan 0.000 0.448 169 D N 6.249 126.861 120.400 0.352 0.000 2.432 169 D HA 0.127 4.766 4.640 -0.001 0.000 0.265 169 D C -1.159 175.200 176.300 0.098 0.000 1.160 169 D CA -0.194 53.955 54.000 0.249 0.000 0.911 169 D CB 0.968 41.985 40.800 0.362 0.000 1.052 169 D HN 0.338 nan 8.370 nan 0.000 0.508 170 W N 2.822 123.799 121.300 -0.537 0.000 2.308 170 W HA 0.330 4.990 4.660 -0.001 0.000 0.311 170 W C -0.777 175.436 176.519 -0.509 0.000 1.088 170 W CA -0.770 56.027 57.345 -0.914 0.000 1.309 170 W CB 0.598 28.991 29.460 -1.779 0.000 1.229 170 W HN 0.189 nan 8.180 nan 0.000 0.427 171 Q N 6.652 126.436 119.800 -0.027 0.000 2.558 171 Q HA 0.291 4.631 4.340 -0.001 0.000 0.252 171 Q C -1.587 174.289 176.000 -0.207 0.000 1.015 171 Q CA -0.372 55.074 55.803 -0.595 0.000 0.720 171 Q CB 1.745 30.121 28.738 -0.604 0.000 1.215 171 Q HN 0.392 nan 8.270 nan 0.000 0.500 172 Y N 0.201 120.593 120.300 0.155 0.000 2.581 172 Y HA 0.387 4.937 4.550 -0.001 0.000 0.345 172 Y C -2.299 173.419 175.900 -0.303 0.000 1.036 172 Y CA -2.844 55.226 58.100 -0.050 0.000 1.042 172 Y CB 1.518 39.970 38.460 -0.013 0.000 1.289 172 Y HN 0.401 nan 8.280 nan 0.000 0.471 173 P HA 0.023 nan 4.420 nan 0.000 0.257 173 P C 0.013 177.200 177.300 -0.188 0.000 1.189 173 P CA 0.587 63.253 63.100 -0.723 0.000 0.780 173 P CB 0.479 31.630 31.700 -0.915 0.000 0.772 174 E N 1.889 122.069 120.200 -0.033 0.000 2.204 174 E HA -0.134 4.216 4.350 -0.001 0.000 0.195 174 E C 0.389 176.985 176.600 -0.007 0.000 0.990 174 E CA 1.060 57.473 56.400 0.021 0.000 0.821 174 E CB -0.022 29.718 29.700 0.067 0.000 0.750 174 E HN 0.645 nan 8.360 nan 0.000 0.477 175 D N -2.272 118.111 120.400 -0.027 0.000 2.713 175 D HA 0.048 4.688 4.640 -0.001 0.000 0.306 175 D C 0.455 176.737 176.300 -0.029 0.000 1.299 175 D CA -0.650 53.339 54.000 -0.018 0.000 0.823 175 D CB 0.348 41.151 40.800 0.005 0.000 1.353 175 D HN -0.350 nan 8.370 nan 0.000 0.447 176 E N 0.125 120.316 120.200 -0.015 0.000 2.070 176 E HA -0.247 4.103 4.350 -0.001 0.000 0.197 176 E C 1.510 178.111 176.600 0.002 0.000 1.004 176 E CA 1.227 57.621 56.400 -0.009 0.000 0.805 176 E CB -0.091 29.608 29.700 -0.001 0.000 0.744 176 E HN 0.493 nan 8.360 nan 0.000 0.451 177 K N 0.965 121.374 120.400 0.016 0.000 2.009 177 K HA -0.218 4.101 4.320 -0.001 0.000 0.210 177 K C 2.143 178.771 176.600 0.048 0.000 1.049 177 K CA 1.589 57.898 56.287 0.035 0.000 0.929 177 K CB -0.127 32.401 32.500 0.046 0.000 0.714 177 K HN 0.164 nan 8.250 nan 0.000 0.440 178 Q N -0.373 119.452 119.800 0.043 0.000 2.096 178 Q HA -0.169 4.171 4.340 -0.001 0.000 0.204 178 Q C 2.104 178.035 176.000 -0.116 0.000 0.982 178 Q CA 1.672 57.497 55.803 0.037 0.000 0.850 178 Q CB -0.199 28.545 28.738 0.010 0.000 0.901 178 Q HN 0.443 nan 8.270 nan 0.000 0.422 179 A N 1.338 124.090 122.820 -0.115 0.000 1.933 179 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 179 A C 1.817 179.408 177.584 0.011 0.000 1.175 179 A CA 1.444 53.434 52.037 -0.079 0.000 0.628 179 A CB -0.483 18.490 19.000 -0.045 0.000 0.814 179 A HN 0.326 nan 8.150 nan 0.000 0.444 180 N N 0.150 118.864 118.700 0.024 0.000 2.142 180 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 180 N C 0.993 176.548 175.510 0.074 0.000 1.023 180 N CA 1.562 54.639 53.050 0.044 0.000 0.852 180 N CB -0.339 38.172 38.487 0.040 0.000 0.998 180 N HN 0.406 nan 8.380 nan 0.000 0.424 181 D N 0.489 120.954 120.400 0.109 0.000 2.144 181 D HA -0.134 4.505 4.640 -0.001 0.000 0.199 181 D C 1.641 178.084 176.300 0.238 0.000 0.984 181 D CA 0.471 54.570 54.000 0.164 0.000 0.834 181 D CB -0.388 40.552 40.800 0.233 0.000 0.955 181 D HN 0.161 nan 8.370 nan 0.000 0.465 182 F N 1.433 121.389 119.950 0.011 0.000 2.186 182 F HA -0.133 4.394 4.527 -0.001 0.000 0.299 182 F C 2.115 177.895 175.800 -0.033 0.000 1.090 182 F CA 0.444 58.436 58.000 -0.013 0.000 1.307 182 F CB -0.569 38.255 39.000 -0.293 0.000 1.019 182 F HN -0.209 nan 8.300 nan 0.000 0.489 183 V N 0.095 119.988 119.914 -0.035 0.000 2.295 183 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 183 V C 2.514 178.557 176.094 -0.086 0.000 1.049 183 V CA 1.352 63.608 62.300 -0.072 0.000 1.024 183 V CB -0.855 30.991 31.823 0.039 0.000 0.648 183 V HN 0.203 nan 8.190 nan 0.000 0.447 184 L N -0.856 120.354 121.223 -0.023 0.000 2.083 184 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 184 L C 2.225 179.042 176.870 -0.089 0.000 1.083 184 L CA 1.585 56.395 54.840 -0.049 0.000 0.752 184 L CB -1.363 40.703 42.059 0.013 0.000 0.899 184 L HN 0.308 nan 8.230 nan 0.000 0.433 185 L N -1.284 119.919 121.223 -0.033 0.000 2.017 185 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 185 L C 2.307 179.106 176.870 -0.118 0.000 1.073 185 L CA 1.490 56.298 54.840 -0.052 0.000 0.745 185 L CB -0.520 41.556 42.059 0.028 0.000 0.894 185 L HN 0.107 nan 8.230 nan 0.000 0.432 186 L N -0.108 120.988 121.223 -0.211 0.000 2.017 186 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 186 L C 2.579 179.138 176.870 -0.519 0.000 1.073 186 L CA 1.945 56.600 54.840 -0.309 0.000 0.745 186 L CB -1.105 40.737 42.059 -0.361 0.000 0.894 186 L HN 0.371 nan 8.230 nan 0.000 0.432 187 K N -0.595 119.303 120.400 -0.837 0.000 2.009 187 K HA -0.219 4.100 4.320 -0.001 0.000 0.210 187 K C 2.061 178.454 176.600 -0.346 0.000 1.049 187 K CA 1.660 57.380 56.287 -0.946 0.000 0.929 187 K CB -0.203 31.889 32.500 -0.680 0.000 0.714 187 K HN 0.264 nan 8.250 nan 0.000 0.440 188 A N 0.763 123.470 122.820 -0.188 0.000 1.908 188 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 188 A C 2.472 180.057 177.584 0.001 0.000 1.181 188 A CA 1.845 53.851 52.037 -0.052 0.000 0.627 188 A CB -1.105 17.896 19.000 0.002 0.000 0.818 188 A HN 0.613 nan 8.150 nan 0.000 0.445 189 C N -1.527 117.782 119.300 0.016 0.000 2.453 189 C HA -0.024 4.436 4.460 -0.001 0.000 0.277 189 C C 2.778 177.797 174.990 0.048 0.000 1.262 189 C CA 1.293 60.360 59.018 0.082 0.000 1.718 189 C CB -1.174 26.652 27.740 0.144 0.000 2.031 189 C HN 0.721 nan 8.230 nan 0.000 0.480 190 R N 1.566 122.062 120.500 -0.007 0.000 2.105 190 R HA -0.117 4.223 4.340 -0.001 0.000 0.239 190 R C 1.905 178.249 176.300 0.074 0.000 1.135 190 R CA 1.739 57.867 56.100 0.046 0.000 0.967 190 R CB -0.609 29.721 30.300 0.051 0.000 0.861 190 R HN 0.627 nan 8.270 nan 0.000 0.442 191 E N -0.565 119.658 120.200 0.038 0.000 2.051 191 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 191 E C 1.971 178.622 176.600 0.085 0.000 0.991 191 E CA 1.238 57.675 56.400 0.062 0.000 0.799 191 E CB -0.254 29.468 29.700 0.036 0.000 0.748 191 E HN 0.462 nan 8.360 nan 0.000 0.449 192 A N 1.097 123.964 122.820 0.079 0.000 1.908 192 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 192 A C 2.121 179.783 177.584 0.129 0.000 1.181 192 A CA 1.145 53.237 52.037 0.092 0.000 0.627 192 A CB -0.483 18.558 19.000 0.069 0.000 0.818 192 A HN 0.099 nan 8.150 nan 0.000 0.445 193 L N 0.222 121.526 121.223 0.136 0.000 1.994 193 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 193 L C 1.958 179.001 176.870 0.289 0.000 1.071 193 L CA 2.219 57.181 54.840 0.205 0.000 0.745 193 L CB -0.897 41.288 42.059 0.208 0.000 0.892 193 L HN 0.349 nan 8.230 nan 0.000 0.431 194 D N -0.676 119.853 120.400 0.215 0.000 2.117 194 D HA -0.137 4.502 4.640 -0.001 0.000 0.197 194 D C 2.220 178.626 176.300 0.177 0.000 0.987 194 D CA 1.401 55.516 54.000 0.193 0.000 0.829 194 D CB -0.207 40.677 40.800 0.140 0.000 0.961 194 D HN 0.329 nan 8.370 nan 0.000 0.460 195 A N 0.083 122.998 122.820 0.158 0.000 1.940 195 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 195 A C 2.196 179.878 177.584 0.163 0.000 1.176 195 A CA 1.373 53.488 52.037 0.131 0.000 0.631 195 A CB -1.077 17.993 19.000 0.116 0.000 0.814 195 A HN 0.391 nan 8.150 nan 0.000 0.446 196 Y N 0.531 120.895 120.300 0.106 0.000 2.200 196 Y HA -0.139 4.411 4.550 -0.001 0.000 0.290 196 Y C 2.760 178.800 175.900 0.232 0.000 1.137 196 Y CA 1.752 59.931 58.100 0.132 0.000 1.163 196 Y CB -0.160 38.333 38.460 0.055 0.000 0.988 196 Y HN 0.295 nan 8.280 nan 0.000 0.518 197 S N 0.137 116.013 115.700 0.292 0.000 2.382 197 S HA -0.187 4.282 4.470 -0.001 0.000 0.228 197 S C 2.179 176.822 174.600 0.072 0.000 1.027 197 S CA 0.920 59.269 58.200 0.250 0.000 0.991 197 S CB -0.619 62.749 63.200 0.280 0.000 0.823 197 S HN 0.640 nan 8.310 nan 0.000 0.469 198 A N 1.709 124.559 122.820 0.051 0.000 1.933 198 A HA -0.079 4.240 4.320 -0.001 0.000 0.218 198 A C 1.972 179.504 177.584 -0.088 0.000 1.175 198 A CA 1.183 53.219 52.037 -0.002 0.000 0.628 198 A CB -0.317 18.692 19.000 0.015 0.000 0.814 198 A HN 0.231 nan 8.150 nan 0.000 0.444 199 K N -0.477 119.826 120.400 -0.163 0.000 2.442 199 K HA -0.085 4.235 4.320 -0.001 0.000 0.198 199 K C -0.401 175.785 176.600 -0.691 0.000 1.044 199 K CA 0.858 56.917 56.287 -0.380 0.000 0.948 199 K CB -0.291 31.946 32.500 -0.437 0.000 0.762 199 K HN 0.751 nan 8.250 nan 0.000 0.472 200 H N -1.084 117.875 119.070 -0.184 0.000 2.514 200 H HA 0.158 4.714 4.556 -0.001 0.000 0.226 200 H C -2.045 173.233 175.328 -0.082 0.000 1.421 200 H CA -1.319 54.639 56.048 -0.151 0.000 1.394 200 H CB 1.248 30.873 29.762 -0.228 0.000 1.701 200 H HN -0.072 nan 8.280 nan 0.000 0.515 201 P HA -0.161 nan 4.420 nan 0.000 0.216 201 P C 0.681 177.981 177.300 0.001 0.000 1.150 201 P CA 1.326 64.421 63.100 -0.009 0.000 0.843 201 P CB 0.360 32.046 31.700 -0.023 0.000 0.787 202 N N -1.425 117.279 118.700 0.006 0.000 2.422 202 N HA 0.076 4.816 4.740 -0.001 0.000 0.181 202 N C 1.227 176.734 175.510 -0.006 0.000 1.080 202 N CA 0.301 53.350 53.050 -0.001 0.000 0.893 202 N CB -0.306 38.181 38.487 0.000 0.000 0.973 202 N HN 0.093 nan 8.380 nan 0.000 0.456 203 G N 0.111 108.917 108.800 0.009 0.000 2.525 203 G HA2 0.118 4.078 3.960 -0.001 0.000 0.276 203 G HA3 0.118 4.078 3.960 -0.001 0.000 0.276 203 G C 0.183 175.035 174.900 -0.079 0.000 1.388 203 G CA -0.314 44.777 45.100 -0.015 0.000 1.050 203 G HN -0.055 nan 8.290 nan 0.000 0.520 204 K N -0.175 120.112 120.400 -0.189 0.000 2.109 204 K HA 0.351 4.671 4.320 -0.001 0.000 0.243 204 K C 0.206 176.430 176.600 -0.627 0.000 1.006 204 K CA -0.674 55.396 56.287 -0.363 0.000 0.917 204 K CB 0.908 33.163 32.500 -0.409 0.000 1.081 204 K HN 0.255 nan 8.250 nan 0.000 0.468 205 K N 0.794 120.904 120.400 -0.483 0.000 2.107 205 K HA 0.375 4.695 4.320 -0.001 0.000 0.251 205 K C 0.026 176.196 176.600 -0.717 0.000 1.012 205 K CA -0.191 55.857 56.287 -0.398 0.000 0.920 205 K CB 0.273 32.699 32.500 -0.122 0.000 1.033 205 K HN 0.343 nan 8.250 nan 0.000 0.478 206 F N 0.527 120.564 119.950 0.145 0.000 2.556 206 F HA 0.354 4.881 4.527 -0.001 0.000 0.327 206 F C 0.132 176.010 175.800 0.130 0.000 1.059 206 F CA -1.221 56.873 58.000 0.157 0.000 0.953 206 F CB 1.103 40.209 39.000 0.177 0.000 1.227 206 F HN -0.053 nan 8.300 nan 0.000 0.478 207 L N 2.672 124.078 121.223 0.305 0.000 2.360 207 L HA 0.545 4.885 4.340 -0.001 0.000 0.271 207 L C -0.736 176.191 176.870 0.096 0.000 1.057 207 L CA -0.779 54.162 54.840 0.168 0.000 0.803 207 L CB 1.390 43.554 42.059 0.175 0.000 1.207 207 L HN 0.473 nan 8.230 nan 0.000 0.445 208 L N 1.410 122.630 121.223 -0.005 0.000 2.409 208 L HA 0.714 5.054 4.340 -0.001 0.000 0.272 208 L C -0.463 176.279 176.870 -0.212 0.000 0.980 208 L CA 0.360 55.172 54.840 -0.046 0.000 0.826 208 L CB 2.122 44.179 42.059 -0.004 0.000 1.268 208 L HN 0.667 nan 8.230 nan 0.000 0.407 209 T N 5.305 119.711 114.554 -0.247 0.000 2.843 209 T HA 0.781 5.131 4.350 -0.001 0.000 0.302 209 T C -1.094 173.482 174.700 -0.205 0.000 1.232 209 T CA -0.280 61.567 62.100 -0.421 0.000 1.009 209 T CB 1.796 70.256 68.868 -0.680 0.000 1.254 209 T HN 0.669 nan 8.240 nan 0.000 0.504 210 I N -1.239 119.220 120.570 -0.185 0.000 3.095 210 I HA 0.958 5.127 4.170 -0.001 0.000 0.310 210 I C -0.896 175.306 176.117 0.142 0.000 1.196 210 I CA -1.614 59.699 61.300 0.022 0.000 0.985 210 I CB 1.963 39.968 38.000 0.009 0.000 1.250 210 I HN 0.700 nan 8.210 nan 0.000 0.446 211 A N 2.365 125.343 122.820 0.264 0.000 2.290 211 A HA 0.800 5.120 4.320 -0.001 0.000 0.310 211 A C -0.084 177.695 177.584 0.324 0.000 1.202 211 A CA -0.267 51.960 52.037 0.317 0.000 0.837 211 A CB 0.539 19.752 19.000 0.355 0.000 1.139 211 A HN 0.904 nan 8.150 nan 0.000 0.509 212 S N 2.531 118.448 115.700 0.361 0.000 2.536 212 S HA 0.815 5.284 4.470 -0.001 0.000 0.298 212 S C -3.061 171.783 174.600 0.406 0.000 1.083 212 S CA -1.674 56.809 58.200 0.473 0.000 0.995 212 S CB 1.823 65.457 63.200 0.724 0.000 1.058 212 S HN 0.537 nan 8.310 nan 0.000 0.488 213 P HA 0.273 nan 4.420 nan 0.000 0.276 213 P C 0.090 177.598 177.300 0.347 0.000 1.230 213 P CA -0.335 62.968 63.100 0.337 0.000 0.776 213 P CB 1.145 32.910 31.700 0.110 0.000 0.888 214 A N 3.191 126.126 122.820 0.192 0.000 2.220 214 A HA 0.298 4.617 4.320 -0.001 0.000 0.211 214 A C 1.309 179.016 177.584 0.205 0.000 1.176 214 A CA 0.425 52.614 52.037 0.253 0.000 0.834 214 A CB -0.514 18.633 19.000 0.245 0.000 0.868 214 A HN 0.610 nan 8.150 nan 0.000 0.488 215 G N 0.613 109.358 108.800 -0.092 0.000 2.351 215 G HA2 0.440 4.400 3.960 -0.001 0.000 0.287 215 G HA3 0.440 4.400 3.960 -0.001 0.000 0.287 215 G C -1.538 173.050 174.900 -0.519 0.000 1.159 215 G CA -0.964 43.967 45.100 -0.281 0.000 0.929 215 G HN 0.035 nan 8.290 nan 0.000 0.435 216 P HA -0.205 nan 4.420 nan 0.000 0.216 216 P C 1.888 178.788 177.300 -0.666 0.000 1.157 216 P CA 1.016 63.397 63.100 -1.199 0.000 0.880 216 P CB 0.306 31.702 31.700 -0.506 0.000 0.791 217 Q N -0.906 118.697 119.800 -0.328 0.000 2.297 217 Q HA -0.142 4.197 4.340 -0.001 0.000 0.208 217 Q C 1.618 177.485 176.000 -0.222 0.000 0.981 217 Q CA 1.393 57.071 55.803 -0.209 0.000 0.876 217 Q CB -1.063 27.607 28.738 -0.113 0.000 0.921 217 Q HN 0.537 nan 8.270 nan 0.000 0.446 218 N N -0.790 117.726 118.700 -0.307 0.000 2.333 218 N HA -0.067 4.673 4.740 -0.001 0.000 0.183 218 N C 1.741 177.190 175.510 -0.102 0.000 1.030 218 N CA 0.710 53.604 53.050 -0.260 0.000 0.867 218 N CB -0.137 38.034 38.487 -0.527 0.000 1.027 218 N HN 0.390 nan 8.380 nan 0.000 0.435 219 Y N 0.146 120.408 120.300 -0.064 0.000 2.373 219 Y HA 0.181 4.731 4.550 -0.001 0.000 0.293 219 Y C 1.425 177.272 175.900 -0.087 0.000 1.129 219 Y CA 0.402 58.480 58.100 -0.036 0.000 1.226 219 Y CB -0.357 38.108 38.460 0.008 0.000 1.000 219 Y HN -0.047 nan 8.280 nan 0.000 0.549 220 N N 1.642 120.377 118.700 0.058 0.000 2.520 220 N HA -0.107 4.632 4.740 -0.001 0.000 0.185 220 N C 1.075 176.588 175.510 0.005 0.000 1.068 220 N CA 1.410 54.490 53.050 0.051 0.000 0.911 220 N CB -0.161 38.299 38.487 -0.045 0.000 0.961 220 N HN 0.745 nan 8.380 nan 0.000 0.446 221 K N -0.309 120.084 120.400 -0.010 0.000 2.387 221 K HA 0.188 4.508 4.320 -0.001 0.000 0.198 221 K C 0.310 176.908 176.600 -0.002 0.000 1.022 221 K CA -0.037 56.241 56.287 -0.015 0.000 1.128 221 K CB 0.368 32.849 32.500 -0.033 0.000 0.853 221 K HN -0.018 nan 8.250 nan 0.000 0.523 222 L N 1.395 122.631 121.223 0.022 0.000 2.360 222 L HA 0.316 4.655 4.340 -0.001 0.000 0.271 222 L C -0.197 176.683 176.870 0.016 0.000 1.057 222 L CA -1.097 53.764 54.840 0.036 0.000 0.803 222 L CB 1.304 43.423 42.059 0.101 0.000 1.207 222 L HN -0.085 nan 8.230 nan 0.000 0.445 223 K N 2.029 122.444 120.400 0.024 0.000 2.265 223 K HA 0.259 4.578 4.320 -0.001 0.000 0.242 223 K C 0.879 177.502 176.600 0.039 0.000 1.137 223 K CA -0.038 56.257 56.287 0.014 0.000 1.082 223 K CB 0.197 32.707 32.500 0.017 0.000 1.731 223 K HN 0.493 nan 8.250 nan 0.000 0.392 224 L N 0.474 121.696 121.223 -0.002 0.000 1.990 224 L HA -0.293 4.047 4.340 -0.001 0.000 0.213 224 L C 2.277 179.181 176.870 0.058 0.000 1.072 224 L CA 1.773 56.614 54.840 0.000 0.000 0.755 224 L CB -0.540 41.311 42.059 -0.348 0.000 0.889 224 L HN 0.603 nan 8.230 nan 0.000 0.432 225 A N -0.780 122.024 122.820 -0.027 0.000 1.933 225 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 225 A C 2.243 179.832 177.584 0.009 0.000 1.175 225 A CA 1.479 53.509 52.037 -0.013 0.000 0.628 225 A CB -0.389 18.586 19.000 -0.042 0.000 0.814 225 A HN 0.348 nan 8.150 nan 0.000 0.444 226 E N -0.200 120.004 120.200 0.006 0.000 2.031 226 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 226 E C 2.090 178.669 176.600 -0.036 0.000 0.994 226 E CA 1.574 57.962 56.400 -0.020 0.000 0.800 226 E CB -0.423 29.290 29.700 0.022 0.000 0.752 226 E HN 0.708 nan 8.360 nan 0.000 0.447 227 M N 0.348 119.993 119.600 0.074 0.000 2.108 227 M HA -0.205 4.274 4.480 -0.001 0.000 0.261 227 M C 1.971 178.312 176.300 0.069 0.000 1.066 227 M CA 1.714 57.058 55.300 0.074 0.000 1.107 227 M CB -0.302 32.307 32.600 0.015 0.000 1.356 227 M HN -0.028 nan 8.290 nan 0.000 0.406 228 D N 0.507 121.086 120.400 0.298 0.000 2.190 228 D HA -0.178 4.462 4.640 -0.001 0.000 0.200 228 D C 1.655 178.000 176.300 0.075 0.000 0.992 228 D CA 1.416 55.645 54.000 0.381 0.000 0.854 228 D CB 0.092 41.129 40.800 0.395 0.000 0.936 228 D HN 0.285 nan 8.370 nan 0.000 0.462 229 K N -1.067 119.250 120.400 -0.139 0.000 2.152 229 K HA -0.183 4.136 4.320 -0.001 0.000 0.206 229 K C 1.654 178.076 176.600 -0.297 0.000 1.048 229 K CA 1.231 57.339 56.287 -0.299 0.000 0.933 229 K CB -0.252 31.897 32.500 -0.585 0.000 0.721 229 K HN 0.433 nan 8.250 nan 0.000 0.447 230 Y N 0.038 120.327 120.300 -0.019 0.000 2.500 230 Y HA 0.084 4.634 4.550 -0.001 0.000 0.270 230 Y C 0.385 176.238 175.900 -0.077 0.000 1.134 230 Y CA -0.704 57.368 58.100 -0.048 0.000 1.293 230 Y CB 0.494 38.903 38.460 -0.085 0.000 1.063 230 Y HN -0.112 nan 8.280 nan 0.000 0.534 231 L N 0.076 121.302 121.223 0.005 0.000 2.334 231 L HA 0.221 4.560 4.340 -0.001 0.000 0.272 231 L C 0.368 177.229 176.870 -0.016 0.000 1.020 231 L CA -0.456 54.321 54.840 -0.105 0.000 0.812 231 L CB 1.337 43.158 42.059 -0.397 0.000 1.264 231 L HN 0.069 nan 8.230 nan 0.000 0.439 232 D N 1.183 121.551 120.400 -0.052 0.000 2.162 232 D HA 0.066 4.705 4.640 -0.001 0.000 0.203 232 D C -0.435 176.008 176.300 0.239 0.000 0.967 232 D CA 1.479 55.528 54.000 0.081 0.000 0.840 232 D CB 0.275 41.112 40.800 0.062 0.000 0.972 232 D HN 0.426 nan 8.370 nan 0.000 0.482 233 F N -3.337 116.625 119.950 0.020 0.000 2.807 233 F HA 0.507 5.034 4.527 -0.001 0.000 0.316 233 F C -2.179 173.647 175.800 0.045 0.000 1.162 233 F CA -1.736 56.336 58.000 0.120 0.000 0.910 233 F CB 0.563 39.614 39.000 0.087 0.000 1.314 233 F HN -0.326 nan 8.300 nan 0.000 0.454 234 W N 2.076 123.556 121.300 0.300 0.000 2.411 234 W HA 0.517 5.176 4.660 -0.001 0.000 0.317 234 W C -0.677 175.980 176.519 0.230 0.000 1.030 234 W CA -0.553 56.911 57.345 0.199 0.000 1.239 234 W CB 1.499 31.058 29.460 0.164 0.000 1.304 234 W HN 0.303 nan 8.180 nan 0.000 0.437 235 N N 4.046 122.988 118.700 0.403 0.000 2.500 235 N HA 0.153 4.893 4.740 -0.001 0.000 0.236 235 N C -0.939 174.722 175.510 0.252 0.000 1.022 235 N CA -0.474 52.774 53.050 0.330 0.000 0.935 235 N CB 1.195 39.889 38.487 0.345 0.000 1.147 235 N HN 0.367 nan 8.380 nan 0.000 0.512 236 L N 2.856 124.159 121.223 0.132 0.000 2.369 236 L HA 0.235 4.575 4.340 -0.001 0.000 0.279 236 L C 0.535 177.372 176.870 -0.056 0.000 1.108 236 L CA 0.173 55.015 54.840 0.003 0.000 0.852 236 L CB 0.288 42.238 42.059 -0.181 0.000 1.169 236 L HN 0.424 nan 8.230 nan 0.000 0.452 237 M N 6.255 125.788 119.600 -0.111 0.000 3.442 237 M HA 0.158 4.638 4.480 -0.001 0.000 0.232 237 M C 0.700 176.613 176.300 -0.644 0.000 1.508 237 M CA 0.028 55.013 55.300 -0.525 0.000 1.647 237 M CB -0.037 32.327 32.600 -0.395 0.000 1.126 237 M HN 0.798 nan 8.290 nan 0.000 0.557 238 A N 3.670 126.202 122.820 -0.480 0.000 3.077 238 A HA 0.390 4.710 4.320 -0.001 0.000 0.255 238 A C -0.718 176.508 177.584 -0.595 0.000 1.728 238 A CA -0.171 51.706 52.037 -0.266 0.000 1.383 238 A CB -0.926 18.031 19.000 -0.073 0.000 1.097 238 A HN 0.754 nan 8.150 nan 0.000 0.634 239 Y N -4.640 115.299 120.300 -0.602 0.000 2.788 239 Y HA 0.519 5.069 4.550 -0.001 0.000 0.335 239 Y C -0.283 175.382 175.900 -0.393 0.000 1.287 239 Y CA -1.748 55.941 58.100 -0.684 0.000 1.068 239 Y CB 0.174 38.468 38.460 -0.277 0.000 1.340 239 Y HN 0.181 nan 8.280 nan 0.000 0.449 240 D N -0.159 120.333 120.400 0.153 0.000 2.800 240 D HA -0.173 4.466 4.640 -0.001 0.000 0.232 240 D C 0.211 176.765 176.300 0.423 0.000 1.137 240 D CA 0.973 55.188 54.000 0.358 0.000 0.718 240 D CB -1.191 39.803 40.800 0.324 0.000 1.084 240 D HN 0.509 nan 8.370 nan 0.000 0.432 241 F N 0.085 120.188 119.950 0.255 0.000 2.451 241 F HA 0.031 4.558 4.527 -0.001 0.000 0.299 241 F C 1.735 177.828 175.800 0.487 0.000 1.101 241 F CA 0.759 58.910 58.000 0.251 0.000 1.436 241 F CB -0.337 38.857 39.000 0.323 0.000 1.074 241 F HN 0.042 nan 8.300 nan 0.000 0.553 242 S N -2.112 113.937 115.700 0.583 0.000 2.607 242 S HA 0.898 5.367 4.470 -0.001 0.000 0.273 242 S C -0.278 174.255 174.600 -0.112 0.000 1.148 242 S CA -0.306 58.096 58.200 0.337 0.000 0.833 242 S CB 2.291 65.633 63.200 0.237 0.000 1.130 242 S HN 0.343 nan 8.310 nan 0.000 0.470 243 G N 0.390 108.718 108.800 -0.786 0.000 2.348 243 G HA2 0.429 4.389 3.960 -0.001 0.000 0.296 243 G HA3 0.429 4.389 3.960 -0.001 0.000 0.296 243 G C 0.464 174.807 174.900 -0.927 0.000 1.258 243 G CA 0.123 44.422 45.100 -1.335 0.000 0.868 243 G HN 1.457 nan 8.290 nan 0.000 0.488 244 S N -1.008 114.280 115.700 -0.686 0.000 2.419 244 S HA -0.149 4.320 4.470 -0.001 0.000 0.233 244 S C 2.005 176.721 174.600 0.193 0.000 1.016 244 S CA 2.180 60.368 58.200 -0.019 0.000 0.974 244 S CB -0.752 62.484 63.200 0.060 0.000 0.786 244 S HN 1.099 nan 8.310 nan 0.000 0.492 245 W N 1.900 123.363 121.300 0.272 0.000 2.525 245 W HA 0.328 4.988 4.660 -0.001 0.000 0.259 245 W C 0.102 176.783 176.519 0.269 0.000 1.253 245 W CA -0.014 57.470 57.345 0.231 0.000 1.262 245 W CB -0.607 28.965 29.460 0.187 0.000 1.122 245 W HN 0.019 nan 8.180 nan 0.000 0.607 246 D N 1.056 121.570 120.400 0.191 0.000 2.451 246 D HA 0.083 4.723 4.640 -0.001 0.000 0.259 246 D C 1.284 177.747 176.300 0.271 0.000 1.201 246 D CA -0.235 53.942 54.000 0.294 0.000 1.028 246 D CB 1.040 41.981 40.800 0.235 0.000 1.095 246 D HN -0.125 nan 8.370 nan 0.000 0.539 247 K N -0.491 119.999 120.400 0.150 0.000 2.348 247 K HA 0.196 4.516 4.320 -0.001 0.000 0.194 247 K C 0.186 176.796 176.600 0.017 0.000 1.052 247 K CA 0.101 56.345 56.287 -0.072 0.000 1.004 247 K CB 0.854 33.328 32.500 -0.044 0.000 0.873 247 K HN 0.088 nan 8.250 nan 0.000 0.523 248 V N 2.576 122.621 119.914 0.218 0.000 2.715 248 V HA 0.161 4.281 4.120 -0.001 0.000 0.310 248 V C -0.147 175.932 176.094 -0.026 0.000 1.054 248 V CA -0.963 61.429 62.300 0.154 0.000 0.928 248 V CB 1.989 33.814 31.823 0.004 0.000 1.007 248 V HN 0.273 nan 8.190 nan 0.000 0.437 249 S N 3.048 118.526 115.700 -0.370 0.000 2.531 249 S HA 0.660 5.130 4.470 -0.001 0.000 0.279 249 S C 0.108 174.188 174.600 -0.866 0.000 1.305 249 S CA 0.013 57.409 58.200 -1.340 0.000 1.058 249 S CB 1.089 63.611 63.200 -1.129 0.000 0.899 249 S HN 1.247 nan 8.310 nan 0.000 0.493 250 G N 1.057 109.340 108.800 -0.862 0.000 2.680 250 G HA2 0.536 4.496 3.960 -0.001 0.000 0.290 250 G HA3 0.536 4.496 3.960 -0.001 0.000 0.290 250 G C -1.569 173.195 174.900 -0.228 0.000 1.355 250 G CA -1.056 43.815 45.100 -0.382 0.000 0.903 250 G HN 0.840 nan 8.290 nan 0.000 0.474 251 H N 0.336 119.406 119.070 0.000 0.000 2.848 251 H HA 0.202 4.757 4.556 -0.001 0.000 0.317 251 H C 1.457 176.919 175.328 0.224 0.000 1.046 251 H CA 0.191 56.300 56.048 0.102 0.000 1.470 251 H CB 1.527 31.363 29.762 0.122 0.000 1.483 251 H HN 0.517 nan 8.280 nan 0.000 0.548 252 M N 1.279 121.059 119.600 0.299 0.000 2.502 252 M HA 0.114 4.593 4.480 -0.001 0.000 0.243 252 M C 0.405 176.652 176.300 -0.088 0.000 1.130 252 M CA 0.762 56.194 55.300 0.221 0.000 1.055 252 M CB 0.709 33.418 32.600 0.183 0.000 1.457 252 M HN 0.348 nan 8.290 nan 0.000 0.488 253 S N -0.949 114.702 115.700 -0.081 0.000 3.029 253 S HA 0.224 4.694 4.470 -0.001 0.000 0.244 253 S C -0.497 174.094 174.600 -0.014 0.000 0.814 253 S CA -0.917 57.058 58.200 -0.375 0.000 1.148 253 S CB -1.296 61.756 63.200 -0.247 0.000 1.253 253 S HN 0.625 nan 8.310 nan 0.000 0.555 254 N N 1.308 120.140 118.700 0.219 0.000 2.416 254 N HA 0.123 4.863 4.740 -0.001 0.000 0.246 254 N C 1.089 176.626 175.510 0.045 0.000 1.260 254 N CA -0.222 52.878 53.050 0.082 0.000 0.897 254 N CB 0.921 39.423 38.487 0.025 0.000 1.110 254 N HN 0.031 nan 8.380 nan 0.000 0.439 255 V N 0.459 120.248 119.914 -0.208 0.000 2.302 255 V HA 0.041 4.160 4.120 -0.001 0.000 0.243 255 V C 0.498 176.243 176.094 -0.583 0.000 1.036 255 V CA 1.206 63.160 62.300 -0.576 0.000 1.020 255 V CB -0.647 30.532 31.823 -1.074 0.000 0.657 255 V HN 0.542 nan 8.190 nan 0.000 0.453 256 F N 0.915 120.810 119.950 -0.091 0.000 2.507 256 F HA 0.550 5.077 4.527 -0.001 0.000 0.327 256 F C -2.172 173.608 175.800 -0.034 0.000 1.068 256 F CA -2.863 55.107 58.000 -0.051 0.000 0.965 256 F CB 0.984 39.964 39.000 -0.033 0.000 1.192 256 F HN -0.085 nan 8.300 nan 0.000 0.476 257 P HA 0.010 nan 4.420 nan 0.000 0.272 257 P C -0.726 176.622 177.300 0.080 0.000 1.230 257 P CA -0.268 62.883 63.100 0.084 0.000 0.788 257 P CB 1.391 33.121 31.700 0.049 0.000 0.949 258 S N 0.352 116.087 115.700 0.058 0.000 2.457 258 S HA 0.245 4.715 4.470 -0.001 0.000 0.289 258 S C 1.159 175.775 174.600 0.026 0.000 1.163 258 S CA -0.342 57.887 58.200 0.049 0.000 1.078 258 S CB -0.155 63.087 63.200 0.070 0.000 0.987 258 S HN 0.392 nan 8.310 nan 0.000 0.482 259 T N 3.520 118.083 114.554 0.015 0.000 2.894 259 T HA -0.064 4.286 4.350 -0.001 0.000 0.258 259 T C 2.128 176.830 174.700 0.002 0.000 1.043 259 T CA 1.635 63.737 62.100 0.003 0.000 1.141 259 T CB -0.528 68.337 68.868 -0.005 0.000 0.873 259 T HN 0.872 nan 8.240 nan 0.000 0.449 260 T N 0.260 114.818 114.554 0.006 0.000 2.770 260 T HA 0.036 4.385 4.350 -0.001 0.000 0.263 260 T C 1.153 175.855 174.700 0.003 0.000 1.039 260 T CA 0.760 62.862 62.100 0.004 0.000 1.142 260 T CB -0.114 68.758 68.868 0.007 0.000 0.868 260 T HN 0.204 nan 8.240 nan 0.000 0.435 261 K N 2.794 123.202 120.400 0.013 0.000 2.499 261 K HA 0.282 4.602 4.320 -0.001 0.000 0.215 261 K C -2.048 174.555 176.600 0.006 0.000 1.041 261 K CA -2.369 53.920 56.287 0.004 0.000 1.031 261 K CB 1.443 33.946 32.500 0.005 0.000 1.479 261 K HN 0.079 nan 8.250 nan 0.000 0.518 262 P HA -0.210 nan 4.420 nan 0.000 0.218 262 P C 0.657 177.940 177.300 -0.030 0.000 1.149 262 P CA 1.169 64.260 63.100 -0.015 0.000 0.817 262 P CB 0.293 31.978 31.700 -0.026 0.000 0.785 263 E N 1.100 121.277 120.200 -0.039 0.000 2.265 263 E HA -0.125 4.224 4.350 -0.001 0.000 0.196 263 E C 1.727 178.286 176.600 -0.068 0.000 0.996 263 E CA 1.587 57.953 56.400 -0.056 0.000 0.832 263 E CB -1.216 28.448 29.700 -0.060 0.000 0.756 263 E HN 0.382 nan 8.360 nan 0.000 0.491 264 S N 0.663 116.330 115.700 -0.054 0.000 2.562 264 S HA -0.011 4.459 4.470 -0.001 0.000 0.221 264 S C 1.055 175.692 174.600 0.061 0.000 0.975 264 S CA 0.470 58.618 58.200 -0.086 0.000 0.918 264 S CB -0.414 62.721 63.200 -0.108 0.000 0.772 264 S HN 0.279 nan 8.310 nan 0.000 0.531 265 T N -0.138 114.462 114.554 0.078 0.000 3.327 265 T HA 0.445 4.794 4.350 -0.001 0.000 0.373 265 T C -1.687 173.001 174.700 -0.020 0.000 1.589 265 T CA -1.512 60.655 62.100 0.112 0.000 1.497 265 T CB 1.352 70.288 68.868 0.113 0.000 1.032 265 T HN 0.019 nan 8.240 nan 0.000 0.640 266 P HA -0.059 nan 4.420 nan 0.000 0.217 266 P C -0.135 176.753 177.300 -0.685 0.000 1.148 266 P CA 0.926 63.831 63.100 -0.326 0.000 0.828 266 P CB 0.071 31.649 31.700 -0.203 0.000 0.783 267 F N -0.973 118.861 119.950 -0.193 0.000 2.790 267 F HA 0.505 5.031 4.527 -0.001 0.000 0.337 267 F C 0.264 175.768 175.800 -0.494 0.000 1.163 267 F CA -0.542 57.167 58.000 -0.485 0.000 0.997 267 F CB 1.508 39.887 39.000 -1.036 0.000 1.437 267 F HN -0.246 nan 8.300 nan 0.000 0.512 268 S N -1.467 114.003 115.700 -0.384 0.000 2.543 268 S HA 0.311 4.781 4.470 -0.001 0.000 0.274 268 S C -0.063 174.451 174.600 -0.145 0.000 1.149 268 S CA -0.138 57.949 58.200 -0.187 0.000 0.866 268 S CB 1.126 64.289 63.200 -0.062 0.000 1.111 268 S HN 0.805 nan 8.310 nan 0.000 0.457 269 S N 0.683 116.401 115.700 0.029 0.000 2.406 269 S HA -0.127 4.342 4.470 -0.001 0.000 0.228 269 S C 1.258 175.804 174.600 -0.089 0.000 1.020 269 S CA 1.587 59.803 58.200 0.027 0.000 0.965 269 S CB -0.827 62.354 63.200 -0.031 0.000 0.798 269 S HN 0.822 nan 8.310 nan 0.000 0.488 270 D N 1.887 122.169 120.400 -0.197 0.000 2.149 270 D HA -0.147 4.493 4.640 -0.001 0.000 0.198 270 D C 1.910 178.246 176.300 0.060 0.000 0.990 270 D CA 1.434 55.399 54.000 -0.059 0.000 0.839 270 D CB -0.270 40.476 40.800 -0.090 0.000 0.948 270 D HN 0.405 nan 8.370 nan 0.000 0.460 271 K N 0.407 120.839 120.400 0.052 0.000 2.032 271 K HA -0.046 4.273 4.320 -0.001 0.000 0.209 271 K C 1.886 178.567 176.600 0.135 0.000 1.048 271 K CA 1.716 58.064 56.287 0.101 0.000 0.927 271 K CB -0.809 31.750 32.500 0.099 0.000 0.712 271 K HN 0.113 nan 8.250 nan 0.000 0.441 272 A N 0.096 122.994 122.820 0.130 0.000 1.877 272 A HA -0.116 4.204 4.320 -0.001 0.000 0.216 272 A C 2.373 179.926 177.584 -0.052 0.000 1.186 272 A CA 1.991 54.067 52.037 0.065 0.000 0.620 272 A CB -0.911 18.129 19.000 0.066 0.000 0.822 272 A HN 0.138 nan 8.150 nan 0.000 0.443 273 V N 0.183 120.066 119.914 -0.051 0.000 2.295 273 V HA -0.289 3.831 4.120 -0.001 0.000 0.246 273 V C 2.483 178.583 176.094 0.010 0.000 1.049 273 V CA 2.401 64.668 62.300 -0.055 0.000 1.024 273 V CB -0.721 31.137 31.823 0.058 0.000 0.648 273 V HN 0.536 nan 8.190 nan 0.000 0.447 274 K N -0.290 120.137 120.400 0.045 0.000 2.026 274 K HA -0.210 4.110 4.320 -0.001 0.000 0.208 274 K C 1.960 178.569 176.600 0.015 0.000 1.048 274 K CA 1.827 58.139 56.287 0.042 0.000 0.929 274 K CB -0.341 32.202 32.500 0.071 0.000 0.713 274 K HN 0.413 nan 8.250 nan 0.000 0.439 275 D N -0.177 120.229 120.400 0.009 0.000 2.144 275 D HA -0.139 4.501 4.640 -0.001 0.000 0.199 275 D C 1.768 177.975 176.300 -0.156 0.000 0.984 275 D CA 1.103 55.072 54.000 -0.052 0.000 0.834 275 D CB -0.169 40.606 40.800 -0.041 0.000 0.955 275 D HN 0.167 nan 8.370 nan 0.000 0.465 276 Y N 0.715 120.803 120.300 -0.352 0.000 2.145 276 Y HA -0.075 4.474 4.550 -0.001 0.000 0.286 276 Y C 2.390 178.122 175.900 -0.279 0.000 1.145 276 Y CA 0.678 58.542 58.100 -0.392 0.000 1.148 276 Y CB -0.395 37.798 38.460 -0.446 0.000 0.981 276 Y HN -0.013 nan 8.280 nan 0.000 0.507 277 I N -0.305 120.241 120.570 -0.039 0.000 2.226 277 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 277 I C 2.299 178.376 176.117 -0.067 0.000 1.100 277 I CA 1.399 62.666 61.300 -0.056 0.000 1.374 277 I CB -0.351 37.630 38.000 -0.032 0.000 1.057 277 I HN 0.144 nan 8.210 nan 0.000 0.413 278 K N 0.792 121.156 120.400 -0.060 0.000 2.147 278 K HA -0.135 4.185 4.320 -0.001 0.000 0.205 278 K C 2.012 178.564 176.600 -0.079 0.000 1.049 278 K CA 1.457 57.711 56.287 -0.054 0.000 0.936 278 K CB -0.185 32.293 32.500 -0.037 0.000 0.722 278 K HN 0.308 nan 8.250 nan 0.000 0.446 279 A N 0.158 122.900 122.820 -0.130 0.000 2.209 279 A HA 0.089 4.409 4.320 -0.001 0.000 0.212 279 A C 1.360 178.863 177.584 -0.134 0.000 1.158 279 A CA 1.203 53.148 52.037 -0.152 0.000 0.742 279 A CB -0.218 18.628 19.000 -0.257 0.000 0.790 279 A HN 0.457 nan 8.150 nan 0.000 0.472 280 G N -2.239 106.492 108.800 -0.115 0.000 2.168 280 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.197 280 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.197 280 G C 0.052 174.893 174.900 -0.098 0.000 0.997 280 G CA -0.060 44.988 45.100 -0.086 0.000 0.658 280 G HN 0.720 nan 8.290 nan 0.000 0.513 281 V N 2.162 121.981 119.914 -0.159 0.000 2.461 281 V HA 0.414 4.534 4.120 -0.001 0.000 0.275 281 V C -1.541 174.492 176.094 -0.101 0.000 1.047 281 V CA -1.433 60.759 62.300 -0.181 0.000 0.955 281 V CB 1.294 32.871 31.823 -0.411 0.000 0.988 281 V HN 0.121 nan 8.190 nan 0.000 0.471 282 P HA 0.113 nan 4.420 nan 0.000 0.267 282 P C 0.620 177.912 177.300 -0.014 0.000 1.205 282 P CA 0.098 63.191 63.100 -0.012 0.000 0.765 282 P CB 0.854 32.569 31.700 0.024 0.000 0.828 283 A N 4.615 127.424 122.820 -0.018 0.000 1.908 283 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 283 A C 1.728 179.319 177.584 0.012 0.000 1.181 283 A CA 2.036 54.062 52.037 -0.018 0.000 0.627 283 A CB -1.446 17.540 19.000 -0.025 0.000 0.818 283 A HN 0.773 nan 8.150 nan 0.000 0.445 284 N N -1.064 117.648 118.700 0.020 0.000 2.573 284 N HA -0.091 4.648 4.740 -0.001 0.000 0.187 284 N C 1.046 176.600 175.510 0.073 0.000 1.107 284 N CA 0.835 53.906 53.050 0.034 0.000 0.918 284 N CB -0.119 38.370 38.487 0.003 0.000 0.966 284 N HN 0.466 nan 8.380 nan 0.000 0.448 285 K N 0.385 120.852 120.400 0.113 0.000 2.358 285 K HA 0.297 4.617 4.320 -0.001 0.000 0.197 285 K C -0.114 176.658 176.600 0.286 0.000 1.025 285 K CA -0.001 56.425 56.287 0.232 0.000 1.104 285 K CB 0.631 33.319 32.500 0.313 0.000 0.855 285 K HN 0.231 nan 8.250 nan 0.000 0.531 286 I N 1.579 122.232 120.570 0.140 0.000 2.354 286 I HA 0.182 4.352 4.170 -0.001 0.000 0.292 286 I C -0.468 175.698 176.117 0.082 0.000 0.989 286 I CA -1.039 60.325 61.300 0.106 0.000 1.188 286 I CB 1.844 39.809 38.000 -0.059 0.000 1.342 286 I HN -0.316 nan 8.210 nan 0.000 0.457 287 V N 6.835 126.818 119.914 0.116 0.000 2.398 287 V HA 0.269 4.388 4.120 -0.001 0.000 0.286 287 V C 0.099 176.201 176.094 0.013 0.000 1.026 287 V CA -0.697 61.630 62.300 0.045 0.000 0.868 287 V CB 2.087 33.944 31.823 0.057 0.000 0.982 287 V HN 0.507 nan 8.190 nan 0.000 0.443 288 L N 5.076 126.268 121.223 -0.052 0.000 2.325 288 L HA 0.460 4.800 4.340 -0.001 0.000 0.284 288 L C 0.847 177.646 176.870 -0.119 0.000 1.089 288 L CA 0.267 55.060 54.840 -0.078 0.000 0.836 288 L CB 0.551 42.566 42.059 -0.073 0.000 1.184 288 L HN 0.828 nan 8.230 nan 0.000 0.444 289 G N 6.232 115.014 108.800 -0.031 0.000 2.378 289 G HA2 0.416 4.376 3.960 -0.001 0.000 0.255 289 G HA3 0.416 4.376 3.960 -0.001 0.000 0.255 289 G C -0.368 174.610 174.900 0.131 0.000 1.270 289 G CA -0.472 44.693 45.100 0.108 0.000 0.876 289 G HN 0.666 nan 8.290 nan 0.000 0.521 290 M N 3.898 123.538 119.600 0.067 0.000 2.464 290 M HA 0.331 4.811 4.480 -0.001 0.000 0.308 290 M C -2.435 173.902 176.300 0.062 0.000 1.127 290 M CA -2.015 53.294 55.300 0.015 0.000 0.913 290 M CB 3.397 35.857 32.600 -0.232 0.000 1.689 290 M HN 0.293 nan 8.290 nan 0.000 0.445 291 P HA 0.190 nan 4.420 nan 0.000 0.280 291 P C -0.687 176.551 177.300 -0.104 0.000 1.244 291 P CA -0.161 62.701 63.100 -0.396 0.000 0.784 291 P CB 0.912 32.108 31.700 -0.840 0.000 0.913 292 L N 3.989 125.278 121.223 0.109 0.000 2.984 292 L HA 0.256 4.595 4.340 -0.001 0.000 0.246 292 L C -0.168 176.891 176.870 0.315 0.000 1.268 292 L CA -0.347 54.605 54.840 0.187 0.000 1.054 292 L CB -0.610 41.568 42.059 0.199 0.000 1.393 292 L HN 0.497 nan 8.230 nan 0.000 0.532 293 Y N -3.107 117.316 120.300 0.204 0.000 2.705 293 Y HA 0.842 5.392 4.550 -0.001 0.000 0.332 293 Y C -0.317 175.728 175.900 0.243 0.000 1.221 293 Y CA -1.359 56.874 58.100 0.222 0.000 1.059 293 Y CB 0.947 39.521 38.460 0.190 0.000 1.298 293 Y HN -0.146 nan 8.280 nan 0.000 0.459 294 G N 0.804 109.821 108.800 0.362 0.000 2.563 294 G HA2 0.697 4.656 3.960 -0.001 0.000 0.302 294 G HA3 0.697 4.656 3.960 -0.001 0.000 0.302 294 G C -1.797 173.307 174.900 0.341 0.000 1.301 294 G CA -1.514 43.770 45.100 0.307 0.000 0.965 294 G HN 0.650 nan 8.290 nan 0.000 0.480 295 R N -0.031 120.578 120.500 0.182 0.000 2.514 295 R HA 0.680 5.019 4.340 -0.001 0.000 0.301 295 R C -0.240 175.887 176.300 -0.289 0.000 0.962 295 R CA -0.525 55.547 56.100 -0.047 0.000 0.882 295 R CB 2.171 32.371 30.300 -0.167 0.000 1.143 295 R HN 0.636 nan 8.270 nan 0.000 0.452 296 A N 2.912 125.476 122.820 -0.426 0.000 2.320 296 A HA 0.781 5.101 4.320 -0.001 0.000 0.334 296 A C -1.090 175.862 177.584 -1.052 0.000 1.147 296 A CA -0.469 51.228 52.037 -0.567 0.000 0.820 296 A CB 0.643 19.553 19.000 -0.151 0.000 1.218 296 A HN 0.596 nan 8.150 nan 0.000 0.482 297 F N 0.286 119.969 119.950 -0.445 0.000 2.557 297 F HA 0.622 5.148 4.527 -0.001 0.000 0.316 297 F C 0.521 176.279 175.800 -0.070 0.000 1.141 297 F CA -0.303 57.463 58.000 -0.390 0.000 0.922 297 F CB 2.196 40.796 39.000 -0.666 0.000 1.194 297 F HN 0.757 nan 8.300 nan 0.000 0.443 298 A N 0.991 124.054 122.820 0.406 0.000 2.281 298 A HA 0.694 5.013 4.320 -0.001 0.000 0.329 298 A C 0.277 178.099 177.584 0.396 0.000 1.122 298 A CA -0.681 51.645 52.037 0.481 0.000 0.850 298 A CB 0.420 19.692 19.000 0.453 0.000 1.207 298 A HN 0.972 nan 8.150 nan 0.000 0.495 299 S N 0.103 115.984 115.700 0.302 0.000 3.447 299 S HA -0.128 4.342 4.470 -0.001 0.000 0.371 299 S C 0.166 174.909 174.600 0.239 0.000 0.951 299 S CA 1.169 59.502 58.200 0.221 0.000 1.269 299 S CB -1.848 61.451 63.200 0.165 0.000 0.919 299 S HN 1.139 nan 8.310 nan 0.000 0.516 300 T N 0.257 114.977 114.554 0.278 0.000 2.876 300 T HA 0.399 4.748 4.350 -0.001 0.000 0.289 300 T C 0.465 175.319 174.700 0.257 0.000 1.014 300 T CA -0.961 61.291 62.100 0.253 0.000 0.986 300 T CB 1.668 70.685 68.868 0.248 0.000 1.021 300 T HN -0.004 nan 8.240 nan 0.000 0.458 301 D N 1.019 121.497 120.400 0.130 0.000 2.347 301 D HA 0.307 4.947 4.640 -0.001 0.000 0.215 301 D C 1.196 177.404 176.300 -0.153 0.000 0.976 301 D CA 0.964 55.018 54.000 0.091 0.000 0.884 301 D CB 0.239 41.058 40.800 0.032 0.000 0.915 301 D HN 0.891 nan 8.370 nan 0.000 0.526 302 G N -0.265 108.384 108.800 -0.252 0.000 2.352 302 G HA2 0.083 4.043 3.960 -0.001 0.000 0.283 302 G HA3 0.083 4.043 3.960 -0.001 0.000 0.283 302 G C -1.363 173.267 174.900 -0.451 0.000 1.308 302 G CA -0.951 43.811 45.100 -0.563 0.000 0.892 302 G HN 0.051 nan 8.290 nan 0.000 0.504 303 I N 1.563 121.766 120.570 -0.613 0.000 2.692 303 I HA 0.428 4.598 4.170 -0.001 0.000 0.284 303 I C 1.639 177.502 176.117 -0.424 0.000 1.159 303 I CA 2.041 62.941 61.300 -0.667 0.000 1.423 303 I CB 1.078 38.505 38.000 -0.955 0.000 1.380 303 I HN 2.314 nan 8.210 nan 0.000 0.580 304 G N 3.387 111.941 108.800 -0.410 0.000 2.155 304 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.257 304 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.257 304 G C 0.298 175.092 174.900 -0.176 0.000 0.983 304 G CA 0.594 45.541 45.100 -0.256 0.000 0.676 304 G HN 1.017 nan 8.290 nan 0.000 0.528 305 T N -1.860 112.592 114.554 -0.170 0.000 2.938 305 T HA 0.765 5.115 4.350 -0.001 0.000 0.285 305 T C 0.695 175.390 174.700 -0.008 0.000 1.028 305 T CA 0.295 62.347 62.100 -0.080 0.000 1.005 305 T CB 1.553 70.379 68.868 -0.070 0.000 1.157 305 T HN 1.109 nan 8.240 nan 0.000 0.550 306 S N 0.496 116.207 115.700 0.018 0.000 2.576 306 S HA 0.542 5.012 4.470 -0.001 0.000 0.272 306 S C -0.376 174.310 174.600 0.144 0.000 1.352 306 S CA -0.817 57.405 58.200 0.038 0.000 1.021 306 S CB -0.552 62.633 63.200 -0.026 0.000 0.887 306 S HN 0.905 nan 8.310 nan 0.000 0.542 307 F N -1.504 118.452 119.950 0.010 0.000 2.685 307 F HA 0.759 5.285 4.527 -0.001 0.000 0.315 307 F C -1.029 174.826 175.800 0.091 0.000 1.126 307 F CA -1.205 56.839 58.000 0.073 0.000 0.950 307 F CB 1.635 40.715 39.000 0.134 0.000 1.360 307 F HN 0.512 nan 8.300 nan 0.000 0.469 308 N N 0.936 119.708 118.700 0.119 0.000 2.533 308 N HA 0.526 5.266 4.740 -0.001 0.000 0.289 308 N C -0.426 175.198 175.510 0.190 0.000 1.103 308 N CA 0.640 53.691 53.050 0.002 0.000 0.877 308 N CB 1.749 40.242 38.487 0.011 0.000 1.419 308 N HN 1.470 nan 8.380 nan 0.000 0.517 309 G N 0.827 109.751 108.800 0.207 0.000 2.795 309 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.664 309 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.664 309 G C 0.297 175.423 174.900 0.375 0.000 1.381 309 G CA -0.124 45.126 45.100 0.251 0.000 0.853 309 G HN 1.192 nan 8.290 nan 0.000 0.545 310 V N -2.135 117.933 119.914 0.256 0.000 3.398 310 V HA 0.686 4.806 4.120 -0.001 0.000 0.298 310 V C 1.794 178.092 176.094 0.339 0.000 1.496 310 V CA 1.255 63.671 62.300 0.193 0.000 1.044 310 V CB -0.168 31.667 31.823 0.021 0.000 0.880 310 V HN 3.036 nan 8.190 nan 0.000 0.443 311 G N 0.788 109.776 108.800 0.312 0.000 2.569 311 G HA2 0.050 4.010 3.960 -0.001 0.000 0.259 311 G HA3 0.050 4.010 3.960 -0.001 0.000 0.259 311 G C 0.504 175.505 174.900 0.169 0.000 1.263 311 G CA 0.139 45.393 45.100 0.256 0.000 0.928 311 G HN 1.515 nan 8.290 nan 0.000 0.572 312 G N -1.142 107.767 108.800 0.182 0.000 2.485 312 G HA2 0.803 4.763 3.960 -0.001 0.000 0.260 312 G HA3 0.803 4.763 3.960 -0.001 0.000 0.260 312 G C 0.553 175.218 174.900 -0.390 0.000 1.459 312 G CA 0.618 45.728 45.100 0.018 0.000 1.060 312 G HN 2.302 nan 8.290 nan 0.000 0.546 313 G N -3.148 105.033 108.800 -1.032 0.000 2.489 313 G HA2 0.412 4.372 3.960 -0.001 0.000 0.291 313 G HA3 0.412 4.372 3.960 -0.001 0.000 0.291 313 G C 0.435 174.572 174.900 -1.272 0.000 1.487 313 G CA 0.599 44.680 45.100 -1.698 0.000 0.795 313 G HN 0.581 nan 8.290 nan 0.000 0.513 314 S N -0.836 114.249 115.700 -1.025 0.000 2.383 314 S HA -0.026 4.444 4.470 -0.001 0.000 0.227 314 S C 1.208 175.151 174.600 -1.095 0.000 1.026 314 S CA 1.955 59.704 58.200 -0.753 0.000 0.981 314 S CB -0.087 62.878 63.200 -0.392 0.000 0.818 314 S HN 0.642 nan 8.310 nan 0.000 0.472 315 W N 0.809 122.001 121.300 -0.180 0.000 4.301 315 W HA 0.284 4.944 4.660 -0.001 0.000 0.191 315 W C 0.260 176.707 176.519 -0.121 0.000 1.108 315 W CA -0.512 56.776 57.345 -0.095 0.000 1.676 315 W CB 0.560 30.002 29.460 -0.029 0.000 0.650 315 W HN 0.109 nan 8.180 nan 0.000 0.943 316 E N 0.764 120.963 120.200 -0.000 0.000 2.343 316 E HA 0.389 4.739 4.350 -0.001 0.000 0.270 316 E C -0.972 175.519 176.600 -0.182 0.000 0.895 316 E CA -1.017 55.347 56.400 -0.060 0.000 0.767 316 E CB 1.118 30.815 29.700 -0.006 0.000 1.248 316 E HN -0.201 nan 8.360 nan 0.000 0.440 317 N N 0.465 119.078 118.700 -0.146 0.000 2.407 317 N HA 0.263 5.003 4.740 -0.001 0.000 0.250 317 N C 1.021 176.442 175.510 -0.148 0.000 1.236 317 N CA 1.968 54.923 53.050 -0.159 0.000 0.879 317 N CB 0.584 39.035 38.487 -0.060 0.000 1.088 317 N HN 0.913 nan 8.380 nan 0.000 0.450 318 G N -0.554 108.147 108.800 -0.164 0.000 2.234 318 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 318 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 318 G C -0.227 174.556 174.900 -0.195 0.000 0.987 318 G CA 0.460 45.477 45.100 -0.138 0.000 0.625 318 G HN 0.504 nan 8.290 nan 0.000 0.532 319 V N -0.279 119.451 119.914 -0.307 0.000 2.540 319 V HA 0.750 4.870 4.120 -0.001 0.000 0.302 319 V C -0.572 175.313 176.094 -0.348 0.000 1.035 319 V CA -0.813 61.389 62.300 -0.162 0.000 0.873 319 V CB 1.522 33.311 31.823 -0.056 0.000 0.992 319 V HN 0.300 nan 8.190 nan 0.000 0.428 320 W N 1.533 122.907 121.300 0.123 0.000 2.656 320 W HA 0.535 5.194 4.660 -0.001 0.000 0.327 320 W C -0.271 176.335 176.519 0.144 0.000 1.041 320 W CA -0.554 56.839 57.345 0.079 0.000 1.229 320 W CB 1.344 30.807 29.460 0.004 0.000 1.397 320 W HN 0.450 nan 8.180 nan 0.000 0.479 321 D N 1.546 122.162 120.400 0.360 0.000 2.414 321 D HA -0.100 4.539 4.640 -0.001 0.000 0.242 321 D C 0.818 177.251 176.300 0.221 0.000 1.129 321 D CA 0.094 54.284 54.000 0.317 0.000 0.885 321 D CB 0.603 41.583 40.800 0.299 0.000 1.198 321 D HN 0.439 nan 8.370 nan 0.000 0.437 322 Y N 3.237 123.607 120.300 0.116 0.000 2.165 322 Y HA -0.276 4.273 4.550 -0.001 0.000 0.286 322 Y C 1.960 177.856 175.900 -0.007 0.000 1.155 322 Y CA 1.998 60.113 58.100 0.024 0.000 1.164 322 Y CB 0.006 38.520 38.460 0.090 0.000 0.978 322 Y HN 0.431 nan 8.280 nan 0.000 0.513 323 K N -0.933 119.400 120.400 -0.112 0.000 2.519 323 K HA -0.119 4.201 4.320 -0.001 0.000 0.196 323 K C 0.468 176.963 176.600 -0.174 0.000 1.041 323 K CA 1.599 57.767 56.287 -0.198 0.000 0.954 323 K CB -0.155 32.340 32.500 -0.007 0.000 0.774 323 K HN 0.245 nan 8.250 nan 0.000 0.480 324 D N 0.285 120.607 120.400 -0.129 0.000 2.340 324 D HA 0.117 4.756 4.640 -0.001 0.000 0.217 324 D C 0.077 176.241 176.300 -0.226 0.000 1.081 324 D CA 0.297 54.235 54.000 -0.103 0.000 0.842 324 D CB 0.281 41.106 40.800 0.041 0.000 0.934 324 D HN 0.180 nan 8.370 nan 0.000 0.511 325 M N 1.309 120.687 119.600 -0.369 0.000 2.528 325 M HA 0.371 4.851 4.480 -0.001 0.000 0.318 325 M C -2.273 173.858 176.300 -0.283 0.000 1.195 325 M CA -2.147 52.889 55.300 -0.439 0.000 1.000 325 M CB 1.024 33.127 32.600 -0.829 0.000 1.615 325 M HN -0.258 nan 8.290 nan 0.000 0.469 326 P HA 0.255 nan 4.420 nan 0.000 0.279 326 P C -1.137 176.071 177.300 -0.152 0.000 1.252 326 P CA -0.424 62.611 63.100 -0.108 0.000 0.811 326 P CB 0.769 32.484 31.700 0.025 0.000 1.035 327 Q N 0.663 120.354 119.800 -0.181 0.000 2.327 327 Q HA 0.146 4.486 4.340 -0.001 0.000 0.254 327 Q C 0.055 175.984 176.000 -0.119 0.000 0.952 327 Q CA -0.258 55.424 55.803 -0.201 0.000 0.884 327 Q CB 0.548 29.117 28.738 -0.282 0.000 1.224 327 Q HN 0.387 nan 8.270 nan 0.000 0.422 328 Q N -0.076 119.659 119.800 -0.110 0.000 2.300 328 Q HA 0.140 4.479 4.340 -0.001 0.000 0.280 328 Q C 0.864 176.824 176.000 -0.068 0.000 1.033 328 Q CA 1.390 57.148 55.803 -0.074 0.000 0.903 328 Q CB 0.381 29.078 28.738 -0.068 0.000 1.195 328 Q HN 0.968 nan 8.270 nan 0.000 0.386 329 G N 1.242 110.015 108.800 -0.046 0.000 2.199 329 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.254 329 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.254 329 G C 0.143 175.023 174.900 -0.033 0.000 0.982 329 G CA -0.093 44.983 45.100 -0.040 0.000 0.632 329 G HN 0.888 nan 8.290 nan 0.000 0.529 330 A N 0.054 122.858 122.820 -0.026 0.000 2.310 330 A HA 0.744 5.063 4.320 -0.001 0.000 0.299 330 A C 0.300 177.906 177.584 0.036 0.000 1.147 330 A CA 0.548 52.589 52.037 0.007 0.000 0.818 330 A CB 0.587 19.600 19.000 0.020 0.000 1.096 330 A HN 1.288 nan 8.150 nan 0.000 0.495 331 Q N 0.989 120.830 119.800 0.070 0.000 2.245 331 Q HA 0.627 4.967 4.340 -0.001 0.000 0.256 331 Q C -1.096 174.931 176.000 0.046 0.000 0.942 331 Q CA -0.636 55.202 55.803 0.058 0.000 0.896 331 Q CB 1.419 30.198 28.738 0.069 0.000 1.272 331 Q HN 0.290 nan 8.270 nan 0.000 0.442 332 V N 2.885 122.797 119.914 -0.003 0.000 2.439 332 V HA 0.481 4.601 4.120 -0.001 0.000 0.282 332 V C -0.287 175.699 176.094 -0.181 0.000 1.039 332 V CA -0.463 61.792 62.300 -0.073 0.000 0.913 332 V CB 1.566 33.377 31.823 -0.020 0.000 0.983 332 V HN 0.968 nan 8.190 nan 0.000 0.460 333 T N 4.775 119.094 114.554 -0.392 0.000 2.792 333 T HA 0.447 4.797 4.350 -0.001 0.000 0.280 333 T C -0.497 173.967 174.700 -0.393 0.000 0.990 333 T CA -0.501 61.329 62.100 -0.450 0.000 0.960 333 T CB 1.018 69.413 68.868 -0.788 0.000 0.939 333 T HN 0.734 nan 8.240 nan 0.000 0.439 334 E N 2.860 122.936 120.200 -0.205 0.000 2.145 334 E HA 0.299 4.648 4.350 -0.001 0.000 0.262 334 E C -0.543 176.015 176.600 -0.071 0.000 0.883 334 E CA -0.649 55.672 56.400 -0.131 0.000 0.748 334 E CB 1.067 30.713 29.700 -0.090 0.000 1.140 334 E HN 0.325 nan 8.360 nan 0.000 0.417 335 L N 4.929 126.126 121.223 -0.043 0.000 2.449 335 L HA 0.071 4.411 4.340 -0.001 0.000 0.255 335 L C 1.500 178.365 176.870 -0.008 0.000 1.167 335 L CA -0.059 54.777 54.840 -0.007 0.000 1.090 335 L CB -0.284 41.787 42.059 0.021 0.000 1.385 335 L HN 0.628 nan 8.230 nan 0.000 0.411 336 E N 1.999 122.197 120.200 -0.003 0.000 2.130 336 E HA -0.279 4.071 4.350 -0.001 0.000 0.196 336 E C 1.090 177.715 176.600 0.041 0.000 0.998 336 E CA 1.868 58.277 56.400 0.014 0.000 0.806 336 E CB -0.271 29.434 29.700 0.009 0.000 0.738 336 E HN 0.676 nan 8.360 nan 0.000 0.459 337 D N 1.962 122.379 120.400 0.027 0.000 2.117 337 D HA -0.166 4.474 4.640 -0.001 0.000 0.198 337 D C 2.215 178.573 176.300 0.096 0.000 0.982 337 D CA 1.577 55.590 54.000 0.022 0.000 0.828 337 D CB -0.680 40.108 40.800 -0.020 0.000 0.967 337 D HN 0.568 nan 8.370 nan 0.000 0.464 338 I N -3.490 117.138 120.570 0.098 0.000 3.728 338 I HA 0.446 4.615 4.170 -0.001 0.000 0.307 338 I C 0.681 176.877 176.117 0.131 0.000 1.276 338 I CA 0.137 61.545 61.300 0.179 0.000 1.285 338 I CB -0.270 37.750 38.000 0.033 0.000 1.038 338 I HN 0.036 nan 8.210 nan 0.000 0.445 339 A N 1.395 124.260 122.820 0.075 0.000 2.237 339 A HA 0.188 4.508 4.320 -0.001 0.000 0.281 339 A C 0.215 177.760 177.584 -0.064 0.000 1.414 339 A CA 0.568 52.609 52.037 0.006 0.000 0.733 339 A CB -1.951 17.045 19.000 -0.006 0.000 1.168 339 A HN 1.518 nan 8.150 nan 0.000 0.347 340 A N 0.543 123.315 122.820 -0.080 0.000 2.604 340 A HA 1.034 5.354 4.320 -0.001 0.000 0.295 340 A C -0.120 177.448 177.584 -0.028 0.000 1.067 340 A CA 0.348 52.328 52.037 -0.094 0.000 0.683 340 A CB 1.063 19.854 19.000 -0.348 0.000 1.281 340 A HN 2.369 nan 8.150 nan 0.000 0.407 341 S N -0.187 115.522 115.700 0.014 0.000 2.579 341 S HA 0.925 5.395 4.470 -0.001 0.000 0.272 341 S C -0.940 173.653 174.600 -0.011 0.000 1.141 341 S CA -0.508 57.638 58.200 -0.089 0.000 0.843 341 S CB 1.342 64.402 63.200 -0.235 0.000 1.122 341 S HN 2.042 nan 8.310 nan 0.000 0.468 342 Y N -1.532 118.690 120.300 -0.130 0.000 2.656 342 Y HA 0.822 5.372 4.550 -0.001 0.000 0.334 342 Y C -0.780 175.117 175.900 -0.005 0.000 1.179 342 Y CA -0.955 57.099 58.100 -0.076 0.000 1.050 342 Y CB 0.652 39.136 38.460 0.039 0.000 1.308 342 Y HN 0.939 nan 8.280 nan 0.000 0.456 343 S N 0.917 116.802 115.700 0.309 0.000 2.621 343 S HA 0.770 5.239 4.470 -0.001 0.000 0.302 343 S C -1.732 173.140 174.600 0.453 0.000 1.093 343 S CA -0.647 57.724 58.200 0.286 0.000 1.017 343 S CB 2.207 65.591 63.200 0.308 0.000 1.077 343 S HN 0.959 nan 8.310 nan 0.000 0.517 344 Y N 0.740 121.159 120.300 0.197 0.000 2.441 344 Y HA 0.446 4.996 4.550 -0.001 0.000 0.334 344 Y C -1.781 174.197 175.900 0.131 0.000 1.061 344 Y CA -0.843 57.372 58.100 0.193 0.000 1.032 344 Y CB 1.840 40.452 38.460 0.253 0.000 1.266 344 Y HN 0.853 nan 8.280 nan 0.000 0.441 345 D N 5.587 125.752 120.400 -0.393 0.000 2.427 345 D HA 0.167 4.807 4.640 -0.001 0.000 0.226 345 D C 0.677 176.587 176.300 -0.650 0.000 1.076 345 D CA -0.188 53.620 54.000 -0.321 0.000 0.849 345 D CB 1.774 42.486 40.800 -0.146 0.000 1.052 345 D HN 0.745 nan 8.370 nan 0.000 0.515 346 K N 3.512 123.669 120.400 -0.405 0.000 2.074 346 K HA -0.194 4.125 4.320 -0.001 0.000 0.209 346 K C 1.331 177.860 176.600 -0.118 0.000 1.048 346 K CA 1.554 57.738 56.287 -0.171 0.000 0.926 346 K CB 0.181 32.714 32.500 0.055 0.000 0.713 346 K HN 0.313 nan 8.250 nan 0.000 0.444 347 N N 0.498 119.139 118.700 -0.099 0.000 2.106 347 N HA -0.109 4.630 4.740 -0.001 0.000 0.188 347 N C 1.277 176.749 175.510 -0.063 0.000 1.029 347 N CA 1.442 54.459 53.050 -0.056 0.000 0.848 347 N CB -0.075 38.384 38.487 -0.047 0.000 1.007 347 N HN 0.316 nan 8.380 nan 0.000 0.423 348 K N 0.691 121.034 120.400 -0.095 0.000 2.418 348 K HA 0.180 4.500 4.320 -0.001 0.000 0.195 348 K C -0.124 176.462 176.600 -0.022 0.000 1.035 348 K CA -0.075 56.174 56.287 -0.063 0.000 1.003 348 K CB 0.338 32.783 32.500 -0.091 0.000 0.793 348 K HN 0.087 nan 8.250 nan 0.000 0.494 349 R N 0.438 120.869 120.500 -0.114 0.000 3.264 349 R HA -0.220 4.120 4.340 -0.001 0.000 0.251 349 R C -1.129 175.228 176.300 0.095 0.000 0.971 349 R CA 0.446 56.506 56.100 -0.066 0.000 0.658 349 R CB -2.262 28.116 30.300 0.130 0.000 1.095 349 R HN 0.248 nan 8.270 nan 0.000 0.443 350 Y N 0.860 121.024 120.300 -0.228 0.000 2.364 350 Y HA 0.474 5.024 4.550 -0.001 0.000 0.340 350 Y C -0.580 175.366 175.900 0.077 0.000 0.975 350 Y CA -1.613 56.475 58.100 -0.020 0.000 1.089 350 Y CB 1.247 39.679 38.460 -0.045 0.000 1.192 350 Y HN 0.197 nan 8.280 nan 0.000 0.454 351 L N 7.983 129.184 121.223 -0.037 0.000 2.341 351 L HA 0.609 4.949 4.340 -0.001 0.000 0.278 351 L C -1.388 175.433 176.870 -0.081 0.000 1.005 351 L CA -0.928 53.995 54.840 0.138 0.000 0.818 351 L CB 1.119 43.290 42.059 0.188 0.000 1.259 351 L HN 0.651 nan 8.230 nan 0.000 0.418 352 I N 3.601 124.224 120.570 0.087 0.000 2.411 352 I HA 0.207 4.376 4.170 -0.001 0.000 0.284 352 I C 0.147 176.474 176.117 0.350 0.000 1.012 352 I CA -0.435 60.939 61.300 0.123 0.000 1.119 352 I CB 1.892 39.937 38.000 0.075 0.000 1.261 352 I HN 0.626 nan 8.210 nan 0.000 0.448 353 S N 7.543 123.424 115.700 0.302 0.000 2.422 353 S HA 0.483 4.953 4.470 -0.001 0.000 0.283 353 S C -0.832 173.964 174.600 0.326 0.000 1.163 353 S CA -0.127 58.256 58.200 0.305 0.000 1.054 353 S CB -0.160 63.208 63.200 0.281 0.000 0.967 353 S HN 0.492 nan 8.310 nan 0.000 0.499 354 Y N 1.268 121.659 120.300 0.152 0.000 2.656 354 Y HA 0.628 5.178 4.550 -0.001 0.000 0.334 354 Y C -1.389 174.572 175.900 0.102 0.000 1.179 354 Y CA -1.435 56.725 58.100 0.101 0.000 1.050 354 Y CB 0.536 39.090 38.460 0.157 0.000 1.308 354 Y HN 0.282 nan 8.280 nan 0.000 0.456 355 D N 1.817 122.256 120.400 0.065 0.000 2.210 355 D HA 0.365 5.005 4.640 -0.001 0.000 0.249 355 D C 0.002 176.318 176.300 0.027 0.000 1.078 355 D CA -0.055 53.913 54.000 -0.053 0.000 0.875 355 D CB 1.919 42.694 40.800 -0.043 0.000 1.175 355 D HN 0.779 nan 8.370 nan 0.000 0.440 356 T N -2.504 112.027 114.554 -0.037 0.000 2.897 356 T HA 0.279 4.629 4.350 -0.001 0.000 0.278 356 T C 1.713 176.444 174.700 0.051 0.000 0.981 356 T CA -0.639 61.527 62.100 0.110 0.000 0.973 356 T CB 0.839 69.728 68.868 0.034 0.000 1.092 356 T HN 0.117 nan 8.240 nan 0.000 0.543 357 V N -0.824 119.150 119.914 0.099 0.000 2.392 357 V HA -0.095 4.024 4.120 -0.001 0.000 0.249 357 V C 2.579 178.691 176.094 0.031 0.000 1.059 357 V CA 1.984 64.317 62.300 0.055 0.000 1.051 357 V CB -1.363 30.509 31.823 0.081 0.000 0.658 357 V HN 0.885 nan 8.190 nan 0.000 0.455 358 K N 0.567 120.983 120.400 0.027 0.000 2.009 358 K HA -0.108 4.212 4.320 -0.001 0.000 0.210 358 K C 1.989 178.594 176.600 0.008 0.000 1.049 358 K CA 2.261 58.557 56.287 0.014 0.000 0.929 358 K CB -0.466 32.036 32.500 0.003 0.000 0.714 358 K HN 0.471 nan 8.250 nan 0.000 0.440 359 I N 0.755 121.321 120.570 -0.007 0.000 2.394 359 I HA -0.136 4.034 4.170 -0.001 0.000 0.251 359 I C 2.255 178.369 176.117 -0.005 0.000 1.136 359 I CA 1.371 62.662 61.300 -0.015 0.000 1.425 359 I CB -1.480 36.495 38.000 -0.042 0.000 1.079 359 I HN 0.251 nan 8.210 nan 0.000 0.425 360 A N 1.070 123.891 122.820 0.003 0.000 1.898 360 A HA -0.071 4.249 4.320 -0.001 0.000 0.216 360 A C 2.512 180.117 177.584 0.036 0.000 1.181 360 A CA 1.728 53.782 52.037 0.028 0.000 0.620 360 A CB -1.268 17.757 19.000 0.042 0.000 0.819 360 A HN 0.407 nan 8.150 nan 0.000 0.442 361 G N -0.366 108.452 108.800 0.030 0.000 2.422 361 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.218 361 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.218 361 G C 1.627 176.547 174.900 0.033 0.000 1.146 361 G CA 1.056 46.173 45.100 0.029 0.000 0.769 361 G HN 0.361 nan 8.290 nan 0.000 0.547 362 K N 0.746 121.168 120.400 0.036 0.000 2.097 362 K HA -0.015 4.305 4.320 -0.001 0.000 0.206 362 K C 2.457 179.096 176.600 0.066 0.000 1.049 362 K CA 0.942 57.264 56.287 0.059 0.000 0.933 362 K CB -0.248 32.285 32.500 0.054 0.000 0.717 362 K HN 0.332 nan 8.250 nan 0.000 0.442 363 K N 0.170 120.584 120.400 0.024 0.000 2.103 363 K HA 0.002 4.321 4.320 -0.001 0.000 0.204 363 K C 2.173 178.798 176.600 0.041 0.000 1.052 363 K CA 0.906 57.197 56.287 0.008 0.000 0.945 363 K CB -0.083 32.390 32.500 -0.046 0.000 0.722 363 K HN 0.057 nan 8.250 nan 0.000 0.443 364 A N 2.017 124.845 122.820 0.013 0.000 1.883 364 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 364 A C 1.953 179.520 177.584 -0.029 0.000 1.186 364 A CA 1.618 53.632 52.037 -0.038 0.000 0.624 364 A CB -0.477 18.505 19.000 -0.030 0.000 0.822 364 A HN 0.299 nan 8.150 nan 0.000 0.444 365 E N -1.746 118.475 120.200 0.034 0.000 2.086 365 E HA -0.272 4.078 4.350 -0.001 0.000 0.200 365 E C 1.895 178.546 176.600 0.086 0.000 1.012 365 E CA 1.815 58.252 56.400 0.062 0.000 0.812 365 E CB -0.345 29.416 29.700 0.102 0.000 0.743 365 E HN 0.794 nan 8.360 nan 0.000 0.453 366 Y N 1.093 121.390 120.300 -0.004 0.000 2.145 366 Y HA -0.209 4.340 4.550 -0.001 0.000 0.286 366 Y C 2.043 177.927 175.900 -0.027 0.000 1.145 366 Y CA 1.496 59.594 58.100 -0.004 0.000 1.148 366 Y CB -0.131 38.290 38.460 -0.065 0.000 0.981 366 Y HN -0.031 nan 8.280 nan 0.000 0.507 367 I N -0.918 119.667 120.570 0.025 0.000 2.163 367 I HA -0.397 3.773 4.170 -0.001 0.000 0.243 367 I C 2.380 178.460 176.117 -0.062 0.000 1.085 367 I CA 1.975 63.233 61.300 -0.069 0.000 1.347 367 I CB -0.808 37.087 38.000 -0.176 0.000 1.044 367 I HN 0.227 nan 8.210 nan 0.000 0.408 368 T N 0.513 115.016 114.554 -0.085 0.000 2.643 368 T HA -0.197 4.152 4.350 -0.001 0.000 0.264 368 T C 1.965 176.705 174.700 0.067 0.000 1.045 368 T CA 1.433 63.574 62.100 0.068 0.000 1.155 368 T CB -0.113 68.745 68.868 -0.016 0.000 0.863 368 T HN 0.244 nan 8.240 nan 0.000 0.420 369 K N 0.905 121.294 120.400 -0.018 0.000 2.074 369 K HA -0.044 4.276 4.320 -0.001 0.000 0.209 369 K C 1.560 178.109 176.600 -0.085 0.000 1.048 369 K CA 1.147 57.409 56.287 -0.041 0.000 0.926 369 K CB -0.070 32.398 32.500 -0.052 0.000 0.713 369 K HN 0.286 nan 8.250 nan 0.000 0.444 370 N N 0.021 118.609 118.700 -0.186 0.000 2.276 370 N HA 0.021 4.761 4.740 -0.001 0.000 0.212 370 N C 0.108 175.567 175.510 -0.085 0.000 1.127 370 N CA 0.495 53.428 53.050 -0.195 0.000 0.834 370 N CB 1.114 39.346 38.487 -0.425 0.000 1.014 370 N HN 0.265 nan 8.380 nan 0.000 0.491 371 G N 1.975 110.777 108.800 0.004 0.000 2.395 371 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.300 371 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.300 371 G C 0.284 175.228 174.900 0.073 0.000 0.998 371 G CA 0.410 45.547 45.100 0.062 0.000 1.046 371 G HN 0.263 nan 8.290 nan 0.000 0.513 372 M N -0.662 119.010 119.600 0.121 0.000 2.197 372 M HA 0.418 4.898 4.480 -0.001 0.000 0.305 372 M C 1.909 178.323 176.300 0.191 0.000 1.162 372 M CA 0.436 55.794 55.300 0.098 0.000 1.099 372 M CB 0.782 33.409 32.600 0.046 0.000 1.430 372 M HN 0.166 nan 8.290 nan 0.000 0.481 373 G N -0.126 108.747 108.800 0.121 0.000 2.598 373 G HA2 0.359 4.319 3.960 -0.001 0.000 0.215 373 G HA3 0.359 4.319 3.960 -0.001 0.000 0.215 373 G C 0.539 175.533 174.900 0.156 0.000 1.131 373 G CA 0.638 45.803 45.100 0.109 0.000 0.785 373 G HN 0.995 nan 8.290 nan 0.000 0.539 374 G N -2.143 106.743 108.800 0.143 0.000 2.320 374 G HA2 0.509 4.468 3.960 -0.001 0.000 0.274 374 G HA3 0.509 4.468 3.960 -0.001 0.000 0.274 374 G C -0.443 174.398 174.900 -0.099 0.000 1.324 374 G CA -0.113 45.021 45.100 0.057 0.000 0.957 374 G HN 0.973 nan 8.290 nan 0.000 0.481 375 G N -0.740 107.952 108.800 -0.179 0.000 2.495 375 G HA2 0.720 4.679 3.960 -0.001 0.000 0.318 375 G HA3 0.720 4.679 3.960 -0.001 0.000 0.318 375 G C -0.501 174.057 174.900 -0.569 0.000 1.257 375 G CA -0.235 44.573 45.100 -0.487 0.000 0.962 375 G HN 0.998 nan 8.290 nan 0.000 0.483 376 M N 1.897 121.136 119.600 -0.603 0.000 2.530 376 M HA 0.614 5.093 4.480 -0.001 0.000 0.307 376 M C -1.969 174.200 176.300 -0.219 0.000 1.161 376 M CA -0.964 54.233 55.300 -0.172 0.000 0.903 376 M CB 2.132 34.798 32.600 0.109 0.000 1.711 376 M HN 0.650 nan 8.290 nan 0.000 0.451 377 W N 3.488 124.968 121.300 0.301 0.000 3.022 377 W HA 0.384 5.044 4.660 -0.001 0.000 0.335 377 W C -1.264 175.490 176.519 0.391 0.000 1.133 377 W CA -0.756 56.765 57.345 0.294 0.000 1.219 377 W CB 1.590 31.163 29.460 0.189 0.000 1.409 377 W HN 0.708 nan 8.180 nan 0.000 0.507 378 W N 4.933 126.446 121.300 0.354 0.000 2.362 378 W HA 0.380 5.040 4.660 -0.001 0.000 0.316 378 W C -1.114 175.515 176.519 0.183 0.000 1.024 378 W CA -0.504 56.956 57.345 0.192 0.000 1.270 378 W CB 1.464 30.910 29.460 -0.024 0.000 1.273 378 W HN 0.569 nan 8.180 nan 0.000 0.424 379 E N 0.907 120.998 120.200 -0.180 0.000 2.458 379 E HA 0.322 4.672 4.350 -0.001 0.000 0.278 379 E C 0.581 177.014 176.600 -0.279 0.000 1.004 379 E CA -0.503 55.636 56.400 -0.435 0.000 0.823 379 E CB 0.902 29.840 29.700 -1.270 0.000 1.396 379 E HN 0.062 nan 8.360 nan 0.000 0.463 380 S N -0.160 115.380 115.700 -0.266 0.000 2.469 380 S HA -0.213 4.257 4.470 -0.001 0.000 0.238 380 S C 1.543 175.882 174.600 -0.434 0.000 0.998 380 S CA 1.243 59.339 58.200 -0.173 0.000 0.957 380 S CB -0.889 62.353 63.200 0.071 0.000 0.764 380 S HN 0.613 nan 8.310 nan 0.000 0.514 381 S N 1.933 117.241 115.700 -0.653 0.000 2.436 381 S HA -0.010 4.460 4.470 -0.001 0.000 0.228 381 S C 1.723 176.117 174.600 -0.343 0.000 1.014 381 S CA 0.655 58.350 58.200 -0.842 0.000 0.950 381 S CB -0.709 62.132 63.200 -0.598 0.000 0.784 381 S HN 0.731 nan 8.310 nan 0.000 0.504 382 S N 0.296 115.899 115.700 -0.161 0.000 2.557 382 S HA 0.250 4.719 4.470 -0.001 0.000 0.223 382 S C -0.067 174.614 174.600 0.134 0.000 0.969 382 S CA -0.462 57.759 58.200 0.036 0.000 0.927 382 S CB -0.309 62.966 63.200 0.124 0.000 0.806 382 S HN 0.429 nan 8.310 nan 0.000 0.489 383 D N 2.260 122.707 120.400 0.079 0.000 2.329 383 D HA 0.306 4.946 4.640 -0.001 0.000 0.246 383 D C -0.052 176.355 176.300 0.177 0.000 1.111 383 D CA -0.237 53.867 54.000 0.173 0.000 0.941 383 D CB 0.839 41.652 40.800 0.022 0.000 1.169 383 D HN 0.130 nan 8.370 nan 0.000 0.441 384 K N 0.542 121.111 120.400 0.282 0.000 2.107 384 K HA 0.321 4.640 4.320 -0.001 0.000 0.251 384 K C 0.262 176.916 176.600 0.090 0.000 1.012 384 K CA -0.461 55.909 56.287 0.140 0.000 0.920 384 K CB 0.784 33.368 32.500 0.140 0.000 1.033 384 K HN 0.401 nan 8.250 nan 0.000 0.478 385 T N -0.069 114.516 114.554 0.052 0.000 2.884 385 T HA 0.415 4.764 4.350 -0.001 0.000 0.277 385 T C 0.430 175.144 174.700 0.023 0.000 0.976 385 T CA 0.158 62.274 62.100 0.027 0.000 0.956 385 T CB 1.114 69.997 68.868 0.024 0.000 1.113 385 T HN 0.849 nan 8.240 nan 0.000 0.554 386 G N 1.358 110.161 108.800 0.005 0.000 2.591 386 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.278 386 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.278 386 G C 0.615 175.520 174.900 0.009 0.000 1.293 386 G CA 0.491 45.592 45.100 0.002 0.000 0.930 386 G HN 0.759 nan 8.290 nan 0.000 0.562 387 N N 1.131 119.838 118.700 0.013 0.000 2.651 387 N HA 0.037 4.777 4.740 -0.001 0.000 0.193 387 N C 1.623 177.160 175.510 0.045 0.000 1.149 387 N CA 1.338 54.401 53.050 0.020 0.000 0.933 387 N CB 0.124 38.622 38.487 0.018 0.000 0.974 387 N HN 0.479 nan 8.380 nan 0.000 0.448 388 E N -0.676 119.565 120.200 0.068 0.000 2.481 388 E HA 0.065 4.415 4.350 -0.001 0.000 0.198 388 E C -0.006 176.719 176.600 0.208 0.000 1.027 388 E CA -0.001 56.479 56.400 0.134 0.000 0.900 388 E CB 0.234 30.003 29.700 0.115 0.000 0.993 388 E HN 0.118 nan 8.360 nan 0.000 0.482 389 S N 1.099 116.863 115.700 0.107 0.000 2.525 389 S HA 0.071 4.541 4.470 -0.001 0.000 0.285 389 S C 1.452 176.034 174.600 -0.030 0.000 1.283 389 S CA -0.323 57.910 58.200 0.054 0.000 1.072 389 S CB 0.336 63.518 63.200 -0.030 0.000 0.867 389 S HN 0.160 nan 8.310 nan 0.000 0.492 390 L N 5.231 126.371 121.223 -0.138 0.000 2.093 390 L HA -0.054 4.286 4.340 -0.001 0.000 0.208 390 L C 2.364 179.149 176.870 -0.143 0.000 1.085 390 L CA 0.720 55.456 54.840 -0.174 0.000 0.755 390 L CB -0.690 41.182 42.059 -0.311 0.000 0.904 390 L HN 0.575 nan 8.230 nan 0.000 0.435 391 V N 0.481 120.149 119.914 -0.409 0.000 2.237 391 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 391 V C 2.717 178.629 176.094 -0.304 0.000 1.046 391 V CA 2.099 63.982 62.300 -0.695 0.000 1.007 391 V CB -1.386 29.895 31.823 -0.902 0.000 0.638 391 V HN 0.539 nan 8.190 nan 0.000 0.445 392 G N -0.384 108.275 108.800 -0.235 0.000 2.505 392 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.220 392 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.220 392 G C 1.679 176.544 174.900 -0.058 0.000 1.145 392 G CA 1.808 46.825 45.100 -0.139 0.000 0.761 392 G HN 0.475 nan 8.290 nan 0.000 0.571 393 T N 0.557 115.094 114.554 -0.030 0.000 2.720 393 T HA -0.120 4.229 4.350 -0.001 0.000 0.268 393 T C 2.540 177.264 174.700 0.039 0.000 1.037 393 T CA 1.371 63.477 62.100 0.010 0.000 1.144 393 T CB -0.254 68.626 68.868 0.019 0.000 0.864 393 T HN 0.095 nan 8.240 nan 0.000 0.444 394 V N 0.926 120.900 119.914 0.100 0.000 2.379 394 V HA -0.103 4.016 4.120 -0.001 0.000 0.245 394 V C 2.642 178.790 176.094 0.090 0.000 1.044 394 V CA 1.079 63.469 62.300 0.151 0.000 1.036 394 V CB -0.626 31.443 31.823 0.410 0.000 0.664 394 V HN 0.297 nan 8.190 nan 0.000 0.453 395 V N 0.793 120.759 119.914 0.086 0.000 2.295 395 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 395 V C 2.374 178.475 176.094 0.012 0.000 1.049 395 V CA 2.229 64.555 62.300 0.043 0.000 1.024 395 V CB -0.843 30.972 31.823 -0.013 0.000 0.648 395 V HN 0.559 nan 8.190 nan 0.000 0.447 396 N N 0.910 119.610 118.700 -0.000 0.000 2.166 396 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 396 N C 1.861 177.374 175.510 0.005 0.000 1.019 396 N CA 1.636 54.687 53.050 0.002 0.000 0.856 396 N CB -0.699 37.785 38.487 -0.004 0.000 0.993 396 N HN 0.537 nan 8.380 nan 0.000 0.426 397 G N 0.011 108.811 108.800 0.000 0.000 2.509 397 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.218 397 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.218 397 G C 1.097 175.969 174.900 -0.047 0.000 1.124 397 G CA 0.177 45.271 45.100 -0.011 0.000 0.776 397 G HN 0.161 nan 8.290 nan 0.000 0.547 398 L N 0.483 121.662 121.223 -0.073 0.000 2.629 398 L HA 0.359 4.698 4.340 -0.001 0.000 0.230 398 L C 1.951 178.856 176.870 0.058 0.000 1.151 398 L CA 0.504 55.257 54.840 -0.145 0.000 0.924 398 L CB -0.118 41.783 42.059 -0.264 0.000 1.137 398 L HN 0.356 nan 8.230 nan 0.000 0.457 399 G N -1.678 107.155 108.800 0.054 0.000 2.175 399 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.244 399 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.244 399 G C 0.808 175.746 174.900 0.063 0.000 0.982 399 G CA -0.058 45.087 45.100 0.076 0.000 0.641 399 G HN 1.004 nan 8.290 nan 0.000 0.527 400 G N -2.005 106.827 108.800 0.053 0.000 2.655 400 G HA2 0.276 4.236 3.960 -0.001 0.000 0.680 400 G HA3 0.276 4.236 3.960 -0.001 0.000 0.680 400 G C 1.052 175.981 174.900 0.048 0.000 1.302 400 G CA 1.010 46.131 45.100 0.035 0.000 0.872 400 G HN 1.830 nan 8.290 nan 0.000 0.540 401 T N -1.912 112.653 114.554 0.019 0.000 2.803 401 T HA 0.026 4.375 4.350 -0.001 0.000 0.269 401 T C 2.612 177.330 174.700 0.030 0.000 1.052 401 T CA 2.279 64.389 62.100 0.016 0.000 1.136 401 T CB -0.633 68.227 68.868 -0.015 0.000 0.864 401 T HN 1.995 nan 8.240 nan 0.000 0.467 402 G N 1.406 110.223 108.800 0.028 0.000 2.448 402 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.219 402 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.219 402 G C 1.583 176.510 174.900 0.044 0.000 1.127 402 G CA 0.241 45.358 45.100 0.027 0.000 0.766 402 G HN 0.373 nan 8.290 nan 0.000 0.552 403 K N 0.165 120.613 120.400 0.080 0.000 2.458 403 K HA 0.282 4.601 4.320 -0.001 0.000 0.194 403 K C 0.712 177.400 176.600 0.148 0.000 1.024 403 K CA -0.184 56.173 56.287 0.116 0.000 1.108 403 K CB -0.029 32.595 32.500 0.206 0.000 0.846 403 K HN 0.303 nan 8.250 nan 0.000 0.518 404 L N 1.390 122.684 121.223 0.118 0.000 2.418 404 L HA 0.157 4.497 4.340 -0.001 0.000 0.265 404 L C 0.945 177.856 176.870 0.067 0.000 1.143 404 L CA -0.452 54.464 54.840 0.127 0.000 0.809 404 L CB 0.551 42.672 42.059 0.104 0.000 1.124 404 L HN 0.153 nan 8.230 nan 0.000 0.456 405 E N 2.246 122.486 120.200 0.066 0.000 2.465 405 E HA -0.041 4.309 4.350 -0.001 0.000 0.260 405 E C -0.975 175.644 176.600 0.031 0.000 0.980 405 E CA -0.360 56.062 56.400 0.035 0.000 0.927 405 E CB 0.633 30.366 29.700 0.054 0.000 0.934 405 E HN 0.329 nan 8.360 nan 0.000 0.459 406 Q N 4.414 124.223 119.800 0.015 0.000 2.372 406 Q HA 0.325 4.665 4.340 -0.001 0.000 0.259 406 Q C -0.556 175.448 176.000 0.007 0.000 0.993 406 Q CA -0.221 55.586 55.803 0.006 0.000 0.854 406 Q CB 1.487 30.224 28.738 -0.001 0.000 1.231 406 Q HN 0.445 nan 8.270 nan 0.000 0.462 407 R N 2.079 122.581 120.500 0.003 0.000 2.508 407 R HA 0.182 4.521 4.340 -0.001 0.000 0.283 407 R C -1.067 175.226 176.300 -0.012 0.000 1.120 407 R CA -0.296 55.807 56.100 0.006 0.000 0.958 407 R CB 1.610 31.933 30.300 0.039 0.000 1.215 407 R HN 0.716 nan 8.270 nan 0.000 0.427 408 E N 3.037 123.227 120.200 -0.017 0.000 2.360 408 E HA -0.003 4.347 4.350 -0.001 0.000 0.269 408 E C -0.079 176.507 176.600 -0.022 0.000 1.022 408 E CA -0.370 56.015 56.400 -0.024 0.000 0.887 408 E CB 0.655 30.340 29.700 -0.026 0.000 0.990 408 E HN 0.597 nan 8.360 nan 0.000 0.426 409 N N 2.681 121.370 118.700 -0.019 0.000 2.327 409 N HA 0.031 4.771 4.740 -0.001 0.000 0.257 409 N C -0.749 174.778 175.510 0.029 0.000 1.281 409 N CA -0.443 52.614 53.050 0.013 0.000 0.942 409 N CB 0.567 39.055 38.487 0.003 0.000 1.199 409 N HN 0.356 nan 8.380 nan 0.000 0.532 410 E N -0.739 119.529 120.200 0.113 0.000 2.151 410 E HA 0.320 4.670 4.350 -0.001 0.000 0.275 410 E C -0.455 176.305 176.600 0.266 0.000 0.936 410 E CA -0.349 56.131 56.400 0.132 0.000 0.777 410 E CB 0.628 30.440 29.700 0.187 0.000 1.108 410 E HN 0.657 nan 8.360 nan 0.000 0.401 411 L N 2.348 123.676 121.223 0.177 0.000 2.664 411 L HA 0.290 4.630 4.340 -0.001 0.000 0.233 411 L C 0.614 177.699 176.870 0.359 0.000 1.113 411 L CA -0.140 54.892 54.840 0.319 0.000 0.896 411 L CB 0.534 42.675 42.059 0.137 0.000 1.163 411 L HN 0.352 nan 8.230 nan 0.000 0.497 412 S N -0.148 115.569 115.700 0.028 0.000 2.429 412 S HA 0.427 4.896 4.470 -0.001 0.000 0.302 412 S C -0.955 173.435 174.600 -0.350 0.000 1.115 412 S CA -0.208 57.963 58.200 -0.048 0.000 1.095 412 S CB 0.352 63.502 63.200 -0.083 0.000 0.987 412 S HN 0.190 nan 8.310 nan 0.000 0.474 413 Y N 5.919 126.235 120.300 0.027 0.000 2.511 413 Y HA 0.334 4.883 4.550 -0.001 0.000 0.356 413 Y C -1.652 174.231 175.900 -0.028 0.000 1.002 413 Y CA -1.613 56.489 58.100 0.003 0.000 1.127 413 Y CB 1.196 39.645 38.460 -0.018 0.000 1.137 413 Y HN 0.550 nan 8.280 nan 0.000 0.652 414 P HA -0.189 nan 4.420 nan 0.000 0.219 414 P C 0.495 177.827 177.300 0.053 0.000 1.146 414 P CA 1.574 64.682 63.100 0.012 0.000 0.808 414 P CB 0.550 32.248 31.700 -0.003 0.000 0.779 415 E N -0.256 119.997 120.200 0.088 0.000 2.489 415 E HA 0.068 4.418 4.350 -0.001 0.000 0.193 415 E C 0.600 177.234 176.600 0.057 0.000 1.057 415 E CA -0.254 56.210 56.400 0.107 0.000 0.866 415 E CB 0.044 29.866 29.700 0.203 0.000 0.916 415 E HN 0.110 nan 8.360 nan 0.000 0.500 416 S N 0.345 116.078 115.700 0.055 0.000 2.549 416 S HA 0.003 4.472 4.470 -0.001 0.000 0.283 416 S C 1.307 175.857 174.600 -0.083 0.000 1.320 416 S CA -0.411 57.788 58.200 -0.002 0.000 1.058 416 S CB 1.284 64.502 63.200 0.031 0.000 0.882 416 S HN 0.012 nan 8.310 nan 0.000 0.498 417 V N 5.372 125.153 119.914 -0.220 0.000 2.913 417 V HA -0.026 4.094 4.120 -0.001 0.000 0.260 417 V C -0.047 175.794 176.094 -0.422 0.000 1.098 417 V CA 1.155 63.234 62.300 -0.368 0.000 1.121 417 V CB -0.782 30.726 31.823 -0.526 0.000 0.714 417 V HN 0.810 nan 8.190 nan 0.000 0.487 418 Y N 0.304 120.539 120.300 -0.108 0.000 2.341 418 Y HA 0.225 4.774 4.550 -0.001 0.000 0.340 418 Y C 1.379 177.186 175.900 -0.155 0.000 0.997 418 Y CA -0.711 57.298 58.100 -0.152 0.000 1.149 418 Y CB 0.811 39.138 38.460 -0.222 0.000 1.171 418 Y HN 0.088 nan 8.280 nan 0.000 0.494 419 D N 2.002 122.415 120.400 0.022 0.000 2.087 419 D HA -0.221 4.419 4.640 -0.001 0.000 0.192 419 D C 1.710 177.969 176.300 -0.069 0.000 0.993 419 D CA 1.895 55.880 54.000 -0.025 0.000 0.828 419 D CB -0.056 40.734 40.800 -0.016 0.000 0.968 419 D HN 0.708 nan 8.370 nan 0.000 0.448 420 N N 1.687 120.318 118.700 -0.114 0.000 2.149 420 N HA -0.179 4.561 4.740 -0.001 0.000 0.188 420 N C 2.156 177.521 175.510 -0.243 0.000 1.019 420 N CA 0.814 53.762 53.050 -0.171 0.000 0.857 420 N CB -1.036 37.305 38.487 -0.245 0.000 0.997 420 N HN 0.271 nan 8.380 nan 0.000 0.426 421 L N 1.078 122.121 121.223 -0.301 0.000 2.027 421 L HA -0.099 4.241 4.340 -0.001 0.000 0.206 421 L C 2.561 179.241 176.870 -0.317 0.000 1.074 421 L CA 1.695 56.253 54.840 -0.469 0.000 0.745 421 L CB -0.385 41.400 42.059 -0.457 0.000 0.898 421 L HN 0.302 nan 8.230 nan 0.000 0.433 422 K N -1.262 119.056 120.400 -0.135 0.000 2.283 422 K HA -0.141 4.179 4.320 -0.001 0.000 0.202 422 K C 1.136 177.714 176.600 -0.038 0.000 1.048 422 K CA 1.862 58.122 56.287 -0.045 0.000 0.948 422 K CB -0.611 31.884 32.500 -0.008 0.000 0.742 422 K HN 0.347 nan 8.250 nan 0.000 0.458 423 N N 0.533 119.194 118.700 -0.064 0.000 2.434 423 N HA 0.071 4.811 4.740 -0.001 0.000 0.196 423 N C 0.177 175.674 175.510 -0.022 0.000 1.183 423 N CA 0.552 53.582 53.050 -0.034 0.000 0.849 423 N CB 0.752 39.218 38.487 -0.035 0.000 0.992 423 N HN 0.502 nan 8.380 nan 0.000 0.460 424 G N 0.921 109.695 108.800 -0.044 0.000 2.160 424 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.251 424 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.251 424 G C 0.154 175.117 174.900 0.105 0.000 1.008 424 G CA -0.011 45.141 45.100 0.086 0.000 0.724 424 G HN 0.214 nan 8.290 nan 0.000 0.514 425 M N -1.764 117.789 119.600 -0.078 0.000 2.917 425 M HA -0.160 4.320 4.480 -0.001 0.000 0.176 425 M C -0.412 175.885 176.300 -0.006 0.000 1.181 425 M CA 1.194 56.458 55.300 -0.061 0.000 0.723 425 M CB -1.798 30.807 32.600 0.008 0.000 1.207 425 M HN 0.424 nan 8.290 nan 0.000 0.761 426 P HA 0.016 nan 4.420 nan 0.000 0.214 426 P C 0.455 177.749 177.300 -0.011 0.000 1.162 426 P CA 1.145 64.241 63.100 -0.006 0.000 0.871 426 P CB 0.236 31.933 31.700 -0.006 0.000 0.783 427 S N 0.000 115.689 115.700 -0.018 0.000 2.498 427 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 427 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 427 S CB 0.000 63.190 63.200 -0.018 0.000 0.593 427 S HN 0.000 nan 8.310 nan 0.000 0.517