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 1y7h_1_D DATA FIRST_RESID 2 DATA SEQUENCE KEGKHFVLVH GACHGGWSWY KLKPLLEAAG HKVTALDLAA SGTDLRKIEE DATA SEQUENCE LRTLYDYTLP LXELXESLSA DEKVILVGHS LGGXNLGLAX EKYPQKIYAA DATA SEQUENCE VFLAAFXPDS VHNSSFVLEQ YNERTPAENW LDTQFLPYGS PEEPLTSXFF DATA SEQUENCE GPKFLAHKLY QLCSPEDLAL ASSLVRPSSL FXEDLSKAKY FTDERFGSVK DATA SEQUENCE RVYIVCTEDK GIPEEFQRWQ IDNIGVTEAI EIKGADHXAX LCEPQKLCAS DATA SEQUENCE LLEIAHKYN 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.590 176.600 -0.017 0.000 0.988 2 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 2 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 3 E N -0.320 119.867 120.200 -0.023 0.000 3.140 3 E HA 0.272 4.622 4.350 -0.001 0.000 0.381 3 E C -1.322 175.275 176.600 -0.005 0.000 0.989 3 E CA -0.030 56.365 56.400 -0.007 0.000 0.728 3 E CB 0.943 30.645 29.700 0.004 0.000 1.403 3 E HN 0.312 nan 8.360 nan 0.000 0.435 4 G N 3.425 112.220 108.800 -0.008 0.000 2.367 4 G HA2 0.488 4.448 3.960 -0.001 0.000 0.314 4 G HA3 0.488 4.448 3.960 -0.001 0.000 0.314 4 G C -0.465 174.581 174.900 0.242 0.000 1.130 4 G CA -0.693 44.419 45.100 0.021 0.000 0.864 4 G HN 0.147 nan 8.290 nan 0.000 0.486 5 K N 0.851 121.556 120.400 0.507 0.000 2.185 5 K HA 0.143 4.462 4.320 -0.001 0.000 0.271 5 K C -0.272 176.422 176.600 0.157 0.000 1.013 5 K CA -0.386 55.992 56.287 0.153 0.000 0.943 5 K CB 1.403 33.743 32.500 -0.267 0.000 0.998 5 K HN 0.778 nan 8.250 nan 0.000 0.468 6 H N 1.730 120.764 119.070 -0.061 0.000 2.489 6 H HA 0.269 4.824 4.556 -0.001 0.000 0.322 6 H C -1.030 174.176 175.328 -0.202 0.000 1.091 6 H CA -0.610 55.417 56.048 -0.035 0.000 1.291 6 H CB 0.455 30.206 29.762 -0.018 0.000 1.436 6 H HN 0.282 nan 8.280 nan 0.000 0.480 7 F N 4.191 124.206 119.950 0.108 0.000 2.458 7 F HA 0.276 4.802 4.527 -0.001 0.000 0.336 7 F C -0.395 175.231 175.800 -0.290 0.000 1.114 7 F CA -0.813 57.091 58.000 -0.159 0.000 0.987 7 F CB 1.809 40.720 39.000 -0.148 0.000 1.130 7 F HN 0.250 nan 8.300 nan 0.000 0.458 8 V N 5.666 125.430 119.914 -0.251 0.000 2.284 8 V HA 0.295 4.414 4.120 -0.001 0.000 0.274 8 V C -0.117 175.754 176.094 -0.372 0.000 1.023 8 V CA -0.649 61.462 62.300 -0.315 0.000 0.808 8 V CB 0.876 32.480 31.823 -0.364 0.000 1.035 8 V HN 0.540 nan 8.190 nan 0.000 0.445 9 L N 5.167 126.065 121.223 -0.542 0.000 2.349 9 L HA 0.515 4.854 4.340 -0.001 0.000 0.275 9 L C -0.335 176.138 176.870 -0.662 0.000 1.115 9 L CA -0.430 53.781 54.840 -1.049 0.000 0.820 9 L CB 1.321 42.132 42.059 -2.080 0.000 1.135 9 L HN 0.315 nan 8.230 nan 0.000 0.445 10 V N 2.117 121.816 119.914 -0.358 0.000 2.325 10 V HA 0.186 4.305 4.120 -0.001 0.000 0.280 10 V C -0.059 176.234 176.094 0.331 0.000 1.016 10 V CA -0.946 61.324 62.300 -0.050 0.000 0.818 10 V CB 0.646 32.379 31.823 -0.150 0.000 1.019 10 V HN 0.839 nan 8.190 nan 0.000 0.434 11 H N 2.477 121.883 119.070 0.560 0.000 2.801 11 H HA 0.610 5.166 4.556 -0.001 0.000 0.377 11 H C 0.652 176.168 175.328 0.314 0.000 1.304 11 H CA 0.440 56.712 56.048 0.374 0.000 1.451 11 H CB 0.498 30.366 29.762 0.175 0.000 1.474 11 H HN 0.637 nan 8.280 nan 0.000 0.620 12 G N -1.136 107.963 108.800 0.498 0.000 2.568 12 G HA2 0.505 4.465 3.960 -0.001 0.000 0.293 12 G HA3 0.505 4.465 3.960 -0.001 0.000 0.293 12 G C -0.594 174.713 174.900 0.678 0.000 1.347 12 G CA -0.830 44.582 45.100 0.519 0.000 1.039 12 G HN 0.981 nan 8.290 nan 0.000 0.523 13 A N -1.904 121.288 122.820 0.621 0.000 2.546 13 A HA 0.420 4.740 4.320 -0.001 0.000 0.243 13 A C 1.348 179.201 177.584 0.449 0.000 1.063 13 A CA 0.762 53.094 52.037 0.491 0.000 0.757 13 A CB -0.936 18.282 19.000 0.363 0.000 0.991 13 A HN 1.764 nan 8.150 nan 0.000 0.503 14 C N 0.341 119.805 119.300 0.273 0.000 5.824 14 C HA -0.171 4.288 4.460 -0.001 0.000 0.298 14 C C 1.163 176.335 174.990 0.303 0.000 2.179 14 C CA 1.431 60.575 59.018 0.209 0.000 1.933 14 C CB -2.924 24.812 27.740 -0.007 0.000 2.949 14 C HN 1.075 nan 8.230 nan 0.000 0.415 15 H N -0.034 119.227 119.070 0.318 0.000 2.469 15 H HA 0.647 5.203 4.556 -0.001 0.000 0.289 15 H C 0.837 176.000 175.328 -0.275 0.000 1.595 15 H CA 1.291 57.433 56.048 0.156 0.000 1.536 15 H CB 0.095 29.844 29.762 -0.021 0.000 1.726 15 H HN 0.694 nan 8.280 nan 0.000 0.794 16 G N -2.396 106.012 108.800 -0.652 0.000 2.619 16 G HA2 0.377 4.336 3.960 -0.001 0.000 0.305 16 G HA3 0.377 4.336 3.960 -0.001 0.000 0.305 16 G C 0.825 175.351 174.900 -0.623 0.000 1.330 16 G CA -0.247 44.314 45.100 -0.898 0.000 0.789 16 G HN 0.696 nan 8.290 nan 0.000 0.487 17 G N 0.109 108.848 108.800 -0.102 0.000 2.469 17 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.219 17 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.219 17 G C 1.626 176.625 174.900 0.166 0.000 1.150 17 G CA 1.778 47.010 45.100 0.220 0.000 0.763 17 G HN 0.863 nan 8.290 nan 0.000 0.561 18 W N 1.296 122.715 121.300 0.198 0.000 2.359 18 W HA -0.093 4.566 4.660 -0.001 0.000 0.275 18 W C 1.713 178.372 176.519 0.233 0.000 1.217 18 W CA 0.942 58.393 57.345 0.177 0.000 1.196 18 W CB -1.190 28.312 29.460 0.069 0.000 1.129 18 W HN 0.242 nan 8.180 nan 0.000 0.566 19 S N 0.183 115.430 115.700 -0.755 0.000 2.469 19 S HA -0.167 4.302 4.470 -0.001 0.000 0.238 19 S C 0.829 175.137 174.600 -0.486 0.000 0.998 19 S CA 1.718 59.433 58.200 -0.808 0.000 0.957 19 S CB -0.639 61.799 63.200 -1.271 0.000 0.764 19 S HN 0.471 nan 8.310 nan 0.000 0.514 20 W N 0.896 122.160 121.300 -0.061 0.000 3.316 20 W HA 0.261 4.920 4.660 -0.001 0.000 0.327 20 W C 1.573 178.097 176.519 0.009 0.000 1.232 20 W CA -1.075 56.232 57.345 -0.063 0.000 1.805 20 W CB -0.860 28.560 29.460 -0.067 0.000 1.090 20 W HN 0.484 nan 8.180 nan 0.000 0.654 21 Y N 0.917 121.330 120.300 0.189 0.000 2.365 21 Y HA -0.205 4.345 4.550 -0.001 0.000 0.287 21 Y C 1.690 177.659 175.900 0.114 0.000 1.162 21 Y CA 1.526 59.726 58.100 0.167 0.000 1.260 21 Y CB -0.591 37.985 38.460 0.194 0.000 0.976 21 Y HN -0.065 nan 8.280 nan 0.000 0.548 22 K N -0.395 119.700 120.400 -0.508 0.000 2.284 22 K HA 0.072 4.391 4.320 -0.001 0.000 0.198 22 K C 1.769 178.274 176.600 -0.159 0.000 1.048 22 K CA 0.791 56.824 56.287 -0.424 0.000 0.987 22 K CB -0.000 32.176 32.500 -0.540 0.000 0.800 22 K HN 0.329 nan 8.250 nan 0.000 0.486 23 L N 1.841 123.017 121.223 -0.078 0.000 2.102 23 L HA -0.020 4.320 4.340 -0.001 0.000 0.202 23 L C 2.174 179.026 176.870 -0.030 0.000 1.076 23 L CA 1.695 56.517 54.840 -0.031 0.000 0.761 23 L CB -0.317 41.781 42.059 0.064 0.000 0.921 23 L HN -0.074 nan 8.230 nan 0.000 0.444 24 K N -0.084 120.334 120.400 0.030 0.000 2.032 24 K HA -0.214 4.105 4.320 -0.001 0.000 0.218 24 K C -0.519 176.083 176.600 0.003 0.000 1.054 24 K CA 2.634 58.931 56.287 0.017 0.000 0.941 24 K CB -1.273 31.280 32.500 0.088 0.000 0.720 24 K HN 0.272 nan 8.250 nan 0.000 0.449 25 P HA -0.161 nan 4.420 nan 0.000 0.216 25 P C 1.054 178.352 177.300 -0.004 0.000 1.150 25 P CA 0.970 64.082 63.100 0.020 0.000 0.837 25 P CB 0.045 31.764 31.700 0.032 0.000 0.786 26 L N -1.442 119.764 121.223 -0.028 0.000 2.079 26 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 26 L C 2.350 179.191 176.870 -0.048 0.000 1.081 26 L CA 1.710 56.526 54.840 -0.041 0.000 0.752 26 L CB -1.724 40.297 42.059 -0.062 0.000 0.896 26 L HN 0.004 nan 8.230 nan 0.000 0.433 27 L N -1.384 119.785 121.223 -0.090 0.000 2.109 27 L HA -0.154 4.186 4.340 -0.001 0.000 0.207 27 L C 2.338 179.241 176.870 0.055 0.000 1.086 27 L CA 0.888 55.661 54.840 -0.110 0.000 0.760 27 L CB -0.404 41.451 42.059 -0.340 0.000 0.910 27 L HN 0.267 nan 8.230 nan 0.000 0.437 28 E N 0.255 120.478 120.200 0.039 0.000 2.208 28 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 28 E C 2.269 178.888 176.600 0.031 0.000 0.988 28 E CA 0.868 57.302 56.400 0.057 0.000 0.828 28 E CB -0.048 29.677 29.700 0.041 0.000 0.763 28 E HN 0.448 nan 8.360 nan 0.000 0.478 29 A N 1.073 123.906 122.820 0.021 0.000 2.019 29 A HA -0.041 4.278 4.320 -0.001 0.000 0.219 29 A C 2.088 179.677 177.584 0.009 0.000 1.164 29 A CA 1.393 53.436 52.037 0.010 0.000 0.644 29 A CB -0.253 18.751 19.000 0.006 0.000 0.805 29 A HN 0.235 nan 8.150 nan 0.000 0.449 30 A N -1.047 121.794 122.820 0.036 0.000 2.476 30 A HA 0.456 4.775 4.320 -0.001 0.000 0.263 30 A C 1.418 178.940 177.584 -0.102 0.000 1.342 30 A CA 0.723 52.782 52.037 0.036 0.000 0.926 30 A CB -1.389 17.702 19.000 0.152 0.000 1.019 30 A HN 1.837 nan 8.150 nan 0.000 0.515 31 G N -0.026 108.712 108.800 -0.102 0.000 2.273 31 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.280 31 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.280 31 G C -0.000 174.707 174.900 -0.320 0.000 1.047 31 G CA 0.517 45.506 45.100 -0.185 0.000 0.869 31 G HN 0.707 nan 8.290 nan 0.000 0.502 32 H N -0.900 118.222 119.070 0.087 0.000 2.824 32 H HA 0.640 5.195 4.556 -0.001 0.000 0.345 32 H C 0.097 175.496 175.328 0.118 0.000 1.252 32 H CA -0.514 55.624 56.048 0.151 0.000 1.246 32 H CB 1.845 31.800 29.762 0.321 0.000 1.908 32 H HN 0.278 nan 8.280 nan 0.000 0.601 33 K N 1.129 121.718 120.400 0.316 0.000 2.207 33 K HA 0.539 4.859 4.320 -0.001 0.000 0.255 33 K C -1.499 175.270 176.600 0.282 0.000 0.941 33 K CA -0.566 55.808 56.287 0.145 0.000 0.825 33 K CB 1.264 33.714 32.500 -0.083 0.000 1.119 33 K HN 0.235 nan 8.250 nan 0.000 0.430 34 V N 2.148 122.168 119.914 0.177 0.000 2.789 34 V HA 0.409 4.529 4.120 -0.001 0.000 0.311 34 V C -0.892 175.292 176.094 0.149 0.000 1.073 34 V CA -0.842 61.574 62.300 0.194 0.000 0.921 34 V CB 2.195 34.058 31.823 0.066 0.000 1.009 34 V HN 0.885 nan 8.190 nan 0.000 0.426 35 T N 3.205 117.842 114.554 0.138 0.000 2.934 35 T HA 0.499 4.848 4.350 -0.001 0.000 0.328 35 T C 0.165 174.829 174.700 -0.061 0.000 1.068 35 T CA -0.116 62.033 62.100 0.082 0.000 1.018 35 T CB 1.285 70.253 68.868 0.166 0.000 1.009 35 T HN 0.890 nan 8.240 nan 0.000 0.471 36 A N 4.822 127.628 122.820 -0.023 0.000 3.168 36 A HA 0.538 4.858 4.320 -0.001 0.000 0.260 36 A C 0.743 178.381 177.584 0.090 0.000 1.598 36 A CA -0.692 51.332 52.037 -0.021 0.000 1.285 36 A CB -0.876 18.207 19.000 0.139 0.000 1.149 36 A HN 0.912 nan 8.150 nan 0.000 0.630 37 L N -2.322 118.928 121.223 0.045 0.000 2.476 37 L HA 0.525 4.864 4.340 -0.001 0.000 0.264 37 L C -0.509 176.482 176.870 0.202 0.000 1.224 37 L CA -0.651 54.244 54.840 0.093 0.000 0.821 37 L CB 0.375 42.451 42.059 0.030 0.000 1.101 37 L HN 0.120 nan 8.230 nan 0.000 0.488 38 D N 1.263 121.776 120.400 0.188 0.000 2.168 38 D HA 0.529 5.168 4.640 -0.001 0.000 0.246 38 D C -0.126 176.332 176.300 0.262 0.000 1.050 38 D CA -0.267 53.892 54.000 0.264 0.000 0.857 38 D CB 2.019 42.922 40.800 0.172 0.000 1.169 38 D HN 0.473 nan 8.370 nan 0.000 0.453 39 L N 1.059 122.572 121.223 0.483 0.000 2.468 39 L HA 0.449 4.789 4.340 -0.001 0.000 0.254 39 L C 0.816 177.807 176.870 0.202 0.000 1.171 39 L CA -0.946 53.976 54.840 0.136 0.000 0.809 39 L CB 0.588 42.536 42.059 -0.186 0.000 1.155 39 L HN 0.376 nan 8.230 nan 0.000 0.473 40 A N 1.491 124.398 122.820 0.146 0.000 2.546 40 A HA 0.348 4.668 4.320 -0.001 0.000 0.243 40 A C 0.982 178.773 177.584 0.345 0.000 1.063 40 A CA 0.447 52.623 52.037 0.231 0.000 0.757 40 A CB -0.246 18.882 19.000 0.214 0.000 0.991 40 A HN 1.348 nan 8.150 nan 0.000 0.503 41 A N 2.294 125.244 122.820 0.217 0.000 2.860 41 A HA -0.072 4.247 4.320 -0.001 0.000 0.267 41 A C 0.601 178.299 177.584 0.191 0.000 1.421 41 A CA 1.143 53.279 52.037 0.166 0.000 0.831 41 A CB -2.313 16.768 19.000 0.136 0.000 1.041 41 A HN 1.568 nan 8.150 nan 0.000 0.623 42 S N -1.519 114.316 115.700 0.224 0.000 2.536 42 S HA 0.781 5.250 4.470 -0.001 0.000 0.298 42 S C 1.212 175.890 174.600 0.129 0.000 1.083 42 S CA 0.292 58.605 58.200 0.190 0.000 0.995 42 S CB 1.714 65.064 63.200 0.250 0.000 1.058 42 S HN 2.359 nan 8.310 nan 0.000 0.488 43 G N 2.383 111.267 108.800 0.141 0.000 2.629 43 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.313 43 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.313 43 G C 0.846 175.827 174.900 0.134 0.000 1.217 43 G CA 1.010 46.235 45.100 0.209 0.000 0.994 43 G HN 1.377 nan 8.290 nan 0.000 0.549 44 T N -1.363 113.263 114.554 0.120 0.000 3.145 44 T HA 0.405 4.755 4.350 -0.001 0.000 0.255 44 T C 0.485 175.226 174.700 0.070 0.000 1.039 44 T CA 1.049 63.196 62.100 0.078 0.000 0.928 44 T CB 0.299 69.210 68.868 0.071 0.000 1.029 44 T HN 0.682 nan 8.240 nan 0.000 0.554 45 D N 1.662 122.113 120.400 0.086 0.000 2.363 45 D HA 0.079 4.719 4.640 -0.001 0.000 0.263 45 D C 0.820 177.157 176.300 0.062 0.000 1.258 45 D CA -0.253 53.796 54.000 0.081 0.000 0.907 45 D CB 0.236 41.101 40.800 0.108 0.000 1.107 45 D HN 0.283 nan 8.370 nan 0.000 0.495 46 L N 3.570 124.821 121.223 0.046 0.000 2.869 46 L HA 0.041 4.380 4.340 -0.001 0.000 0.259 46 L C 1.065 177.953 176.870 0.031 0.000 1.162 46 L CA 0.371 55.229 54.840 0.031 0.000 0.975 46 L CB -0.633 41.441 42.059 0.025 0.000 1.217 46 L HN 0.278 nan 8.230 nan 0.000 0.418 47 R N 0.273 120.800 120.500 0.045 0.000 2.540 47 R HA 0.427 4.766 4.340 -0.001 0.000 0.287 47 R C -0.219 176.097 176.300 0.027 0.000 0.980 47 R CA -0.702 55.425 56.100 0.046 0.000 0.966 47 R CB 1.548 31.893 30.300 0.074 0.000 1.106 47 R HN 0.046 nan 8.270 nan 0.000 0.480 48 K N 2.220 122.624 120.400 0.006 0.000 2.183 48 K HA 0.109 4.429 4.320 -0.001 0.000 0.274 48 K C 0.992 177.558 176.600 -0.056 0.000 1.009 48 K CA -0.443 55.818 56.287 -0.042 0.000 0.888 48 K CB 1.538 34.003 32.500 -0.057 0.000 1.078 48 K HN 0.412 nan 8.250 nan 0.000 0.459 49 I N 3.113 123.609 120.570 -0.123 0.000 2.236 49 I HA -0.316 3.853 4.170 -0.001 0.000 0.249 49 I C 1.314 177.265 176.117 -0.277 0.000 1.102 49 I CA 1.956 63.151 61.300 -0.175 0.000 1.365 49 I CB -0.081 37.735 38.000 -0.307 0.000 1.051 49 I HN 0.645 nan 8.210 nan 0.000 0.420 50 E N 0.646 120.619 120.200 -0.378 0.000 2.219 50 E HA -0.242 4.107 4.350 -0.001 0.000 0.198 50 E C 1.976 178.628 176.600 0.087 0.000 0.998 50 E CA 1.604 57.809 56.400 -0.325 0.000 0.818 50 E CB -0.337 29.270 29.700 -0.155 0.000 0.741 50 E HN 0.662 nan 8.360 nan 0.000 0.477 51 E N 0.059 120.298 120.200 0.066 0.000 2.427 51 E HA -0.011 4.338 4.350 -0.001 0.000 0.196 51 E C -0.095 176.613 176.600 0.181 0.000 1.028 51 E CA 0.190 56.663 56.400 0.121 0.000 0.864 51 E CB 0.025 29.775 29.700 0.083 0.000 0.813 51 E HN 0.264 nan 8.360 nan 0.000 0.514 52 L N 2.098 123.464 121.223 0.238 0.000 2.272 52 L HA 0.404 4.743 4.340 -0.001 0.000 0.289 52 L C 1.059 178.200 176.870 0.450 0.000 1.032 52 L CA -0.649 54.376 54.840 0.309 0.000 0.810 52 L CB 0.973 43.239 42.059 0.346 0.000 1.205 52 L HN 0.027 nan 8.230 nan 0.000 0.422 53 R N 0.645 121.340 120.500 0.325 0.000 2.476 53 R HA 0.197 4.536 4.340 -0.001 0.000 0.276 53 R C 0.309 176.778 176.300 0.282 0.000 0.941 53 R CA 0.027 56.313 56.100 0.310 0.000 1.088 53 R CB 0.214 30.620 30.300 0.176 0.000 1.216 53 R HN 0.647 nan 8.270 nan 0.000 0.533 54 T N -2.712 111.945 114.554 0.171 0.000 2.901 54 T HA 0.345 4.694 4.350 -0.001 0.000 0.293 54 T C 0.650 175.200 174.700 -0.250 0.000 1.084 54 T CA -0.922 61.228 62.100 0.084 0.000 1.008 54 T CB 1.849 70.813 68.868 0.159 0.000 1.170 54 T HN -0.056 nan 8.240 nan 0.000 0.509 55 L N 0.708 121.857 121.223 -0.124 0.000 2.141 55 L HA 0.134 4.473 4.340 -0.001 0.000 0.209 55 L C 2.126 178.902 176.870 -0.156 0.000 1.094 55 L CA 1.608 56.291 54.840 -0.263 0.000 0.763 55 L CB -1.349 40.717 42.059 0.012 0.000 0.908 55 L HN 0.862 nan 8.230 nan 0.000 0.437 56 Y N 0.228 120.458 120.300 -0.117 0.000 2.224 56 Y HA -0.243 4.306 4.550 -0.001 0.000 0.289 56 Y C 2.242 178.111 175.900 -0.052 0.000 1.146 56 Y CA 2.011 60.057 58.100 -0.091 0.000 1.182 56 Y CB -0.154 38.309 38.460 0.005 0.000 0.983 56 Y HN 0.308 nan 8.280 nan 0.000 0.524 57 D N -0.901 119.559 120.400 0.100 0.000 2.117 57 D HA -0.235 4.405 4.640 -0.001 0.000 0.197 57 D C 1.788 178.101 176.300 0.021 0.000 0.987 57 D CA 1.483 55.529 54.000 0.077 0.000 0.829 57 D CB -0.604 40.273 40.800 0.129 0.000 0.961 57 D HN 0.452 nan 8.370 nan 0.000 0.460 58 Y N 1.652 121.826 120.300 -0.210 0.000 2.373 58 Y HA -0.086 4.463 4.550 -0.001 0.000 0.293 58 Y C 1.787 177.617 175.900 -0.117 0.000 1.129 58 Y CA 1.134 59.149 58.100 -0.142 0.000 1.226 58 Y CB -0.200 38.074 38.460 -0.310 0.000 1.000 58 Y HN -0.161 nan 8.280 nan 0.000 0.549 59 T N 0.757 115.126 114.554 -0.309 0.000 3.086 59 T HA 0.038 4.387 4.350 -0.001 0.000 0.250 59 T C 1.765 176.243 174.700 -0.371 0.000 1.074 59 T CA 0.280 62.150 62.100 -0.384 0.000 0.988 59 T CB -0.215 68.452 68.868 -0.336 0.000 0.988 59 T HN 0.205 nan 8.240 nan 0.000 0.530 60 L N 2.177 123.183 121.223 -0.361 0.000 1.991 60 L HA -0.116 4.223 4.340 -0.001 0.000 0.221 60 L C -0.734 176.027 176.870 -0.181 0.000 1.079 60 L CA 2.388 57.037 54.840 -0.319 0.000 0.778 60 L CB -1.003 40.963 42.059 -0.154 0.000 0.893 60 L HN 0.139 nan 8.230 nan 0.000 0.437 61 P HA -0.167 nan 4.420 nan 0.000 0.216 61 P C 0.653 177.902 177.300 -0.085 0.000 1.154 61 P CA 0.935 63.993 63.100 -0.069 0.000 0.865 61 P CB -0.124 31.557 31.700 -0.031 0.000 0.789 68 S N 0.867 116.465 115.700 -0.169 0.000 2.561 68 S HA 0.241 4.711 4.470 -0.001 0.000 0.225 68 S C 0.648 175.182 174.600 -0.110 0.000 0.977 68 S CA 0.096 58.235 58.200 -0.102 0.000 0.926 68 S CB -0.204 62.961 63.200 -0.059 0.000 0.769 68 S HN 0.234 nan 8.310 nan 0.000 0.533 69 L N 2.284 123.404 121.223 -0.172 0.000 2.380 69 L HA 0.203 4.542 4.340 -0.001 0.000 0.273 69 L C 0.540 177.339 176.870 -0.119 0.000 1.138 69 L CA -0.471 54.288 54.840 -0.136 0.000 0.832 69 L CB 0.558 42.510 42.059 -0.177 0.000 1.124 69 L HN 0.082 nan 8.230 nan 0.000 0.454 70 S N 1.427 117.082 115.700 -0.075 0.000 2.608 70 S HA 0.206 4.676 4.470 -0.001 0.000 0.261 70 S C 1.250 175.813 174.600 -0.062 0.000 1.314 70 S CA -0.141 58.025 58.200 -0.057 0.000 0.992 70 S CB 1.454 64.632 63.200 -0.037 0.000 0.935 70 S HN 0.757 nan 8.310 nan 0.000 0.564 71 A N 1.794 124.588 122.820 -0.044 0.000 1.892 71 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 71 A C 1.548 179.102 177.584 -0.050 0.000 1.188 71 A CA 1.961 53.974 52.037 -0.040 0.000 0.631 71 A CB -0.779 18.206 19.000 -0.024 0.000 0.822 71 A HN 0.914 nan 8.150 nan 0.000 0.447 72 D N -0.623 119.754 120.400 -0.039 0.000 2.370 72 D HA 0.052 4.691 4.640 -0.001 0.000 0.230 72 D C 0.003 176.279 176.300 -0.040 0.000 1.143 72 D CA 0.034 54.013 54.000 -0.036 0.000 0.834 72 D CB -0.199 40.592 40.800 -0.015 0.000 0.944 72 D HN 0.541 nan 8.370 nan 0.000 0.504 73 E N 1.207 121.370 120.200 -0.061 0.000 2.400 73 E HA 0.139 4.489 4.350 -0.001 0.000 0.232 73 E C -0.509 176.022 176.600 -0.114 0.000 0.988 73 E CA -0.476 55.893 56.400 -0.051 0.000 0.823 73 E CB 0.644 30.325 29.700 -0.033 0.000 1.246 73 E HN 0.089 nan 8.360 nan 0.000 0.441 74 K N 1.390 121.674 120.400 -0.194 0.000 2.143 74 K HA 0.364 4.683 4.320 -0.001 0.000 0.272 74 K C 0.132 176.540 176.600 -0.320 0.000 1.001 74 K CA -0.520 55.513 56.287 -0.425 0.000 0.915 74 K CB 1.857 33.775 32.500 -0.971 0.000 1.047 74 K HN 0.188 nan 8.250 nan 0.000 0.458 75 V N -0.659 119.061 119.914 -0.324 0.000 3.158 75 V HA 0.614 4.733 4.120 -0.001 0.000 0.315 75 V C -0.349 175.621 176.094 -0.207 0.000 1.148 75 V CA -1.116 61.033 62.300 -0.253 0.000 1.042 75 V CB 1.555 33.141 31.823 -0.396 0.000 1.101 75 V HN 0.641 nan 8.190 nan 0.000 0.448 76 I N 2.264 122.665 120.570 -0.282 0.000 2.390 76 I HA 0.385 4.555 4.170 -0.001 0.000 0.283 76 I C -0.494 175.471 176.117 -0.254 0.000 1.016 76 I CA -0.354 60.783 61.300 -0.271 0.000 1.151 76 I CB 1.474 39.194 38.000 -0.467 0.000 1.293 76 I HN 0.467 nan 8.210 nan 0.000 0.458 77 L N 6.991 128.071 121.223 -0.239 0.000 2.331 77 L HA 0.380 4.719 4.340 -0.001 0.000 0.278 77 L C -0.436 176.268 176.870 -0.276 0.000 1.106 77 L CA -0.482 54.202 54.840 -0.260 0.000 0.824 77 L CB 1.275 43.181 42.059 -0.254 0.000 1.142 77 L HN 0.306 nan 8.230 nan 0.000 0.443 78 V N 2.885 122.628 119.914 -0.285 0.000 2.357 78 V HA 0.420 4.539 4.120 -0.001 0.000 0.281 78 V C 0.440 176.396 176.094 -0.230 0.000 1.015 78 V CA -0.565 61.575 62.300 -0.267 0.000 0.827 78 V CB 1.386 33.047 31.823 -0.271 0.000 1.018 78 V HN 0.864 nan 8.190 nan 0.000 0.432 79 G N 1.817 110.469 108.800 -0.246 0.000 2.335 79 G HA2 0.508 4.467 3.960 -0.001 0.000 0.316 79 G HA3 0.508 4.467 3.960 -0.001 0.000 0.316 79 G C -0.964 173.968 174.900 0.054 0.000 1.129 79 G CA -0.383 44.654 45.100 -0.105 0.000 0.899 79 G HN 0.769 nan 8.290 nan 0.000 0.448 80 H N 2.326 121.467 119.070 0.118 0.000 2.489 80 H HA 0.484 5.039 4.556 -0.001 0.000 0.322 80 H C 1.218 176.542 175.328 -0.006 0.000 1.091 80 H CA 0.968 57.025 56.048 0.015 0.000 1.291 80 H CB 1.369 31.094 29.762 -0.062 0.000 1.436 80 H HN 0.746 nan 8.280 nan 0.000 0.480 81 S N 2.864 118.169 115.700 -0.659 0.000 4.149 81 S HA -0.378 4.092 4.470 -0.001 0.000 0.539 81 S C 1.635 176.196 174.600 -0.065 0.000 1.811 81 S CA 2.044 59.968 58.200 -0.460 0.000 4.174 81 S CB -1.308 61.716 63.200 -0.294 0.000 0.756 81 S HN 0.730 nan 8.310 nan 0.000 0.470 82 L N 3.057 124.438 121.223 0.263 0.000 2.265 82 L HA 0.194 4.534 4.340 -0.001 0.000 0.215 82 L C 2.383 179.499 176.870 0.409 0.000 1.117 82 L CA 2.543 57.723 54.840 0.566 0.000 0.782 82 L CB -1.316 41.114 42.059 0.619 0.000 0.914 82 L HN 0.666 nan 8.230 nan 0.000 0.441 83 G N -0.601 108.357 108.800 0.262 0.000 2.499 83 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.221 83 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.221 83 G C 0.999 175.988 174.900 0.149 0.000 1.109 83 G CA 0.522 45.712 45.100 0.151 0.000 0.749 83 G HN 0.635 nan 8.290 nan 0.000 0.568 87 L N 1.862 123.115 121.223 0.050 0.000 1.970 87 L HA 0.074 4.414 4.340 -0.001 0.000 0.212 87 L C 2.486 179.464 176.870 0.181 0.000 1.071 87 L CA 2.421 57.274 54.840 0.022 0.000 0.751 87 L CB -1.111 40.862 42.059 -0.144 0.000 0.889 87 L HN 0.410 nan 8.230 nan 0.000 0.432 88 G N -1.046 107.933 108.800 0.298 0.000 2.475 88 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.220 88 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.220 88 G C 1.608 176.829 174.900 0.536 0.000 1.125 88 G CA 1.062 46.402 45.100 0.400 0.000 0.755 88 G HN 0.377 nan 8.290 nan 0.000 0.565 89 L N 0.466 121.910 121.223 0.370 0.000 2.072 89 L HA 0.167 4.506 4.340 -0.001 0.000 0.205 89 L C 2.463 179.415 176.870 0.136 0.000 1.079 89 L CA 0.311 55.255 54.840 0.174 0.000 0.752 89 L CB -0.784 41.246 42.059 -0.049 0.000 0.906 89 L HN 0.291 nan 8.230 nan 0.000 0.436 93 K N -0.703 119.666 120.400 -0.053 0.000 2.166 93 K HA 0.229 4.548 4.320 -0.001 0.000 0.201 93 K C -0.066 176.245 176.600 -0.482 0.000 1.052 93 K CA 1.048 57.131 56.287 -0.339 0.000 0.969 93 K CB 0.174 32.341 32.500 -0.555 0.000 0.761 93 K HN 0.140 nan 8.250 nan 0.000 0.459 94 Y N 0.403 120.724 120.300 0.035 0.000 2.473 94 Y HA 0.289 4.838 4.550 -0.001 0.000 0.345 94 Y C -2.041 173.845 175.900 -0.023 0.000 0.932 94 Y CA -2.475 55.624 58.100 -0.002 0.000 1.124 94 Y CB 0.991 39.436 38.460 -0.024 0.000 1.162 94 Y HN 0.073 nan 8.280 nan 0.000 0.629 95 P HA -0.256 nan 4.420 nan 0.000 0.216 95 P C 1.153 178.452 177.300 -0.002 0.000 1.150 95 P CA 1.650 64.769 63.100 0.033 0.000 0.837 95 P CB 0.407 32.123 31.700 0.026 0.000 0.786 96 Q N 0.654 120.461 119.800 0.011 0.000 2.515 96 Q HA -0.074 4.265 4.340 -0.001 0.000 0.212 96 Q C 0.837 176.790 176.000 -0.078 0.000 0.970 96 Q CA 1.053 56.840 55.803 -0.026 0.000 0.941 96 Q CB -0.625 28.111 28.738 -0.003 0.000 0.998 96 Q HN 0.342 nan 8.270 nan 0.000 0.518 97 K N 0.698 121.054 120.400 -0.073 0.000 2.537 97 K HA 0.431 4.750 4.320 -0.001 0.000 0.206 97 K C -0.348 176.119 176.600 -0.222 0.000 1.041 97 K CA -0.100 56.096 56.287 -0.153 0.000 1.090 97 K CB 0.803 33.235 32.500 -0.113 0.000 0.833 97 K HN 0.134 nan 8.250 nan 0.000 0.493 98 I N 0.079 120.516 120.570 -0.220 0.000 2.512 98 I HA 0.199 4.368 4.170 -0.001 0.000 0.287 98 I C 0.236 176.225 176.117 -0.214 0.000 1.069 98 I CA -0.875 60.291 61.300 -0.224 0.000 1.056 98 I CB 1.382 39.301 38.000 -0.136 0.000 1.229 98 I HN 0.006 nan 8.210 nan 0.000 0.429 99 Y N 4.347 124.565 120.300 -0.137 0.000 2.314 99 Y HA 0.276 4.826 4.550 -0.001 0.000 0.293 99 Y C 1.218 177.035 175.900 -0.138 0.000 1.129 99 Y CA 0.706 58.739 58.100 -0.112 0.000 1.201 99 Y CB 0.327 38.710 38.460 -0.129 0.000 0.999 99 Y HN 0.720 nan 8.280 nan 0.000 0.541 100 A N -0.796 121.988 122.820 -0.059 0.000 2.592 100 A HA 0.643 4.963 4.320 -0.001 0.000 0.300 100 A C -1.639 175.812 177.584 -0.223 0.000 0.994 100 A CA -0.474 51.440 52.037 -0.205 0.000 0.707 100 A CB -0.355 18.384 19.000 -0.434 0.000 1.273 100 A HN 0.131 nan 8.150 nan 0.000 0.413 101 A N 0.720 123.401 122.820 -0.231 0.000 2.301 101 A HA 0.699 5.019 4.320 -0.001 0.000 0.312 101 A C -0.451 176.944 177.584 -0.316 0.000 1.182 101 A CA -0.410 51.449 52.037 -0.296 0.000 0.826 101 A CB 0.719 19.551 19.000 -0.279 0.000 1.134 101 A HN 1.688 nan 8.150 nan 0.000 0.501 102 V N 2.932 122.613 119.914 -0.388 0.000 2.334 102 V HA 0.308 4.427 4.120 -0.001 0.000 0.281 102 V C -1.096 174.738 176.094 -0.433 0.000 1.016 102 V CA -0.115 62.015 62.300 -0.282 0.000 0.832 102 V CB 0.491 32.215 31.823 -0.166 0.000 0.999 102 V HN 0.706 nan 8.190 nan 0.000 0.439 103 F N 5.424 125.240 119.950 -0.224 0.000 2.334 103 F HA 0.424 4.951 4.527 -0.001 0.000 0.365 103 F C 0.071 175.491 175.800 -0.633 0.000 1.124 103 F CA -0.501 57.282 58.000 -0.362 0.000 1.166 103 F CB 1.171 39.955 39.000 -0.359 0.000 1.355 103 F HN 0.359 nan 8.300 nan 0.000 0.532 104 L N 4.598 125.655 121.223 -0.277 0.000 2.312 104 L HA 0.575 4.914 4.340 -0.001 0.000 0.287 104 L C 0.780 177.448 176.870 -0.336 0.000 1.091 104 L CA -0.350 54.340 54.840 -0.250 0.000 0.846 104 L CB -0.154 41.887 42.059 -0.031 0.000 1.219 104 L HN 0.726 nan 8.230 nan 0.000 0.439 105 A N 3.842 126.432 122.820 -0.383 0.000 2.261 105 A HA 0.097 4.417 4.320 -0.001 0.000 0.282 105 A C 0.566 177.963 177.584 -0.311 0.000 1.403 105 A CA 1.135 53.051 52.037 -0.201 0.000 0.753 105 A CB -1.937 16.940 19.000 -0.206 0.000 1.125 105 A HN 1.643 nan 8.150 nan 0.000 0.358 106 A N -0.149 122.527 122.820 -0.241 0.000 2.437 106 A HA 0.964 5.283 4.320 -0.001 0.000 0.288 106 A C -0.130 177.458 177.584 0.007 0.000 1.201 106 A CA -0.715 51.195 52.037 -0.212 0.000 0.795 106 A CB 0.751 19.732 19.000 -0.032 0.000 1.359 106 A HN 0.844 nan 8.150 nan 0.000 0.435 110 D N -1.969 118.416 120.400 -0.024 0.000 2.636 110 D HA 0.481 5.120 4.640 -0.001 0.000 0.275 110 D C 0.506 176.839 176.300 0.055 0.000 1.130 110 D CA 0.099 54.129 54.000 0.050 0.000 1.031 110 D CB 0.644 41.516 40.800 0.120 0.000 1.451 110 D HN 0.280 nan 8.370 nan 0.000 0.505 111 S N -1.042 114.729 115.700 0.118 0.000 2.497 111 S HA 0.067 4.537 4.470 -0.001 0.000 0.221 111 S C 1.788 176.416 174.600 0.046 0.000 1.037 111 S CA 0.580 58.860 58.200 0.134 0.000 0.920 111 S CB -0.532 62.786 63.200 0.196 0.000 0.800 111 S HN 0.293 nan 8.310 nan 0.000 0.505 112 V N 2.720 122.617 119.914 -0.028 0.000 2.237 112 V HA -0.108 4.011 4.120 -0.001 0.000 0.245 112 V C 1.560 177.493 176.094 -0.268 0.000 1.046 112 V CA 1.496 63.687 62.300 -0.182 0.000 1.007 112 V CB -0.996 30.636 31.823 -0.318 0.000 0.638 112 V HN 0.579 nan 8.190 nan 0.000 0.445 113 H N 0.418 119.386 119.070 -0.171 0.000 2.581 113 H HA 0.222 4.777 4.556 -0.001 0.000 0.369 113 H C 0.106 175.431 175.328 -0.005 0.000 1.351 113 H CA -0.488 55.442 56.048 -0.196 0.000 1.434 113 H CB 0.144 29.510 29.762 -0.660 0.000 1.558 113 H HN 0.344 nan 8.280 nan 0.000 0.608 114 N N -0.770 118.060 118.700 0.216 0.000 2.340 114 N HA -0.069 4.671 4.740 -0.001 0.000 0.236 114 N C 1.148 176.821 175.510 0.272 0.000 1.296 114 N CA 0.127 53.291 53.050 0.189 0.000 0.896 114 N CB 0.420 39.019 38.487 0.186 0.000 1.127 114 N HN 0.367 nan 8.380 nan 0.000 0.442 115 S N -0.327 115.504 115.700 0.218 0.000 2.383 115 S HA -0.159 4.311 4.470 -0.001 0.000 0.229 115 S C 1.573 176.402 174.600 0.383 0.000 1.030 115 S CA 1.365 59.769 58.200 0.339 0.000 1.002 115 S CB -0.362 62.967 63.200 0.214 0.000 0.829 115 S HN 0.753 nan 8.310 nan 0.000 0.467 116 S N 0.786 116.659 115.700 0.288 0.000 2.671 116 S HA 0.136 4.605 4.470 -0.001 0.000 0.220 116 S C 1.233 175.986 174.600 0.255 0.000 0.951 116 S CA -0.370 57.975 58.200 0.241 0.000 0.932 116 S CB -0.641 62.659 63.200 0.167 0.000 0.777 116 S HN 0.366 nan 8.310 nan 0.000 0.508 117 F N 3.771 123.827 119.950 0.177 0.000 2.027 117 F HA -0.243 4.284 4.527 -0.001 0.000 0.297 117 F C 2.279 178.189 175.800 0.184 0.000 1.129 117 F CA 2.390 60.485 58.000 0.157 0.000 1.195 117 F CB -0.955 38.149 39.000 0.173 0.000 0.960 117 F HN 0.214 nan 8.300 nan 0.000 0.485 118 V N -0.440 119.568 119.914 0.157 0.000 2.332 118 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 118 V C 2.417 178.608 176.094 0.161 0.000 1.055 118 V CA 2.080 64.484 62.300 0.173 0.000 1.038 118 V CB -1.392 30.662 31.823 0.386 0.000 0.651 118 V HN 0.516 nan 8.190 nan 0.000 0.450 119 L N -0.025 121.215 121.223 0.030 0.000 2.083 119 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 119 L C 2.873 179.720 176.870 -0.039 0.000 1.083 119 L CA 2.264 57.043 54.840 -0.102 0.000 0.752 119 L CB -0.802 41.197 42.059 -0.100 0.000 0.899 119 L HN 0.396 nan 8.230 nan 0.000 0.433 120 E N -0.450 119.720 120.200 -0.050 0.000 2.106 120 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 120 E C 2.288 178.775 176.600 -0.188 0.000 0.984 120 E CA 0.780 57.124 56.400 -0.092 0.000 0.806 120 E CB 0.061 29.731 29.700 -0.050 0.000 0.750 120 E HN 0.427 nan 8.360 nan 0.000 0.458 121 Q N -0.444 119.199 119.800 -0.262 0.000 2.230 121 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 121 Q C 1.858 177.657 176.000 -0.336 0.000 0.963 121 Q CA 0.924 56.518 55.803 -0.348 0.000 0.866 121 Q CB -0.312 28.100 28.738 -0.544 0.000 0.931 121 Q HN 0.420 nan 8.270 nan 0.000 0.452 122 Y N 2.296 122.287 120.300 -0.515 0.000 2.163 122 Y HA -0.157 4.393 4.550 -0.001 0.000 0.288 122 Y C 1.725 177.304 175.900 -0.535 0.000 1.136 122 Y CA 1.393 58.832 58.100 -1.101 0.000 1.147 122 Y CB -0.228 37.766 38.460 -0.776 0.000 0.987 122 Y HN 0.087 nan 8.280 nan 0.000 0.509 123 N N 0.634 119.051 118.700 -0.472 0.000 2.039 123 N HA -0.171 4.568 4.740 -0.001 0.000 0.193 123 N C 1.693 176.993 175.510 -0.349 0.000 1.044 123 N CA 1.729 54.557 53.050 -0.370 0.000 0.847 123 N CB -0.617 37.785 38.487 -0.142 0.000 1.030 123 N HN 0.343 nan 8.380 nan 0.000 0.422 124 E N 0.548 120.577 120.200 -0.285 0.000 2.219 124 E HA -0.100 4.250 4.350 -0.001 0.000 0.198 124 E C 1.099 177.534 176.600 -0.275 0.000 0.998 124 E CA 0.971 57.228 56.400 -0.238 0.000 0.818 124 E CB 0.001 29.576 29.700 -0.208 0.000 0.741 124 E HN 0.296 nan 8.360 nan 0.000 0.477 125 R N -0.851 119.418 120.500 -0.386 0.000 2.468 125 R HA 0.210 4.549 4.340 -0.001 0.000 0.280 125 R C -0.367 175.690 176.300 -0.404 0.000 0.963 125 R CA 0.158 56.046 56.100 -0.354 0.000 1.083 125 R CB 0.893 30.987 30.300 -0.343 0.000 1.200 125 R HN -0.128 nan 8.270 nan 0.000 0.541 126 T N 2.766 117.033 114.554 -0.478 0.000 3.050 126 T HA 0.240 4.589 4.350 -0.001 0.000 0.310 126 T C -2.642 171.877 174.700 -0.302 0.000 0.978 126 T CA -1.323 60.486 62.100 -0.485 0.000 1.013 126 T CB 2.313 70.624 68.868 -0.928 0.000 1.000 126 T HN -0.025 nan 8.240 nan 0.000 0.447 127 P HA 0.169 nan 4.420 nan 0.000 0.266 127 P C 0.496 177.768 177.300 -0.047 0.000 1.195 127 P CA -0.258 62.778 63.100 -0.106 0.000 0.768 127 P CB 0.696 32.345 31.700 -0.084 0.000 0.838 128 A N 2.821 125.662 122.820 0.036 0.000 2.259 128 A HA -0.135 4.185 4.320 -0.001 0.000 0.212 128 A C 1.788 179.472 177.584 0.167 0.000 1.178 128 A CA 0.945 53.092 52.037 0.183 0.000 0.734 128 A CB -0.880 18.174 19.000 0.090 0.000 0.774 128 A HN 0.641 nan 8.150 nan 0.000 0.481 129 E N -0.054 120.182 120.200 0.060 0.000 2.051 129 E HA -0.156 4.193 4.350 -0.001 0.000 0.189 129 E C 1.562 178.196 176.600 0.057 0.000 0.979 129 E CA 1.053 57.482 56.400 0.048 0.000 0.803 129 E CB -0.280 29.421 29.700 0.003 0.000 0.761 129 E HN 0.599 nan 8.360 nan 0.000 0.451 130 N N 0.878 119.561 118.700 -0.029 0.000 2.132 130 N HA -0.201 4.539 4.740 -0.001 0.000 0.191 130 N C 1.095 176.665 175.510 0.100 0.000 1.015 130 N CA 1.238 54.259 53.050 -0.049 0.000 0.864 130 N CB -0.434 37.914 38.487 -0.232 0.000 1.006 130 N HN 0.306 nan 8.380 nan 0.000 0.430 131 W N 1.523 122.905 121.300 0.137 0.000 2.560 131 W HA 0.040 4.700 4.660 -0.001 0.000 0.252 131 W C 1.025 177.543 176.519 -0.001 0.000 1.242 131 W CA -0.210 57.118 57.345 -0.029 0.000 1.242 131 W CB -0.434 29.046 29.460 0.032 0.000 1.136 131 W HN 0.028 nan 8.180 nan 0.000 0.625 132 L N 0.233 121.637 121.223 0.302 0.000 4.529 132 L HA -0.443 3.897 4.340 -0.001 0.000 0.053 132 L C 1.628 178.608 176.870 0.183 0.000 3.271 132 L CA 1.939 56.916 54.840 0.227 0.000 1.529 132 L CB -1.335 40.891 42.059 0.279 0.000 2.937 132 L HN 0.131 nan 8.230 nan 0.000 0.814 133 D N -0.811 119.695 120.400 0.176 0.000 2.460 133 D HA 0.091 4.731 4.640 -0.001 0.000 0.229 133 D C 0.201 176.540 176.300 0.064 0.000 1.170 133 D CA 0.017 54.084 54.000 0.112 0.000 0.827 133 D CB -0.255 40.600 40.800 0.093 0.000 0.973 133 D HN 0.253 nan 8.370 nan 0.000 0.496 134 T N 1.217 115.798 114.554 0.045 0.000 2.870 134 T HA 0.067 4.416 4.350 -0.001 0.000 0.300 134 T C 0.296 174.915 174.700 -0.135 0.000 0.989 134 T CA -0.121 61.925 62.100 -0.089 0.000 1.139 134 T CB 1.038 69.810 68.868 -0.160 0.000 0.920 134 T HN 0.129 nan 8.240 nan 0.000 0.537 135 Q N 2.115 121.785 119.800 -0.217 0.000 2.267 135 Q HA 0.335 4.675 4.340 -0.001 0.000 0.255 135 Q C -1.054 174.711 176.000 -0.391 0.000 0.923 135 Q CA -0.102 55.613 55.803 -0.146 0.000 0.925 135 Q CB 0.885 29.623 28.738 -0.001 0.000 1.195 135 Q HN 0.570 nan 8.270 nan 0.000 0.417 136 F N 3.423 123.322 119.950 -0.084 0.000 2.434 136 F HA 0.361 4.887 4.527 -0.001 0.000 0.367 136 F C -0.483 175.280 175.800 -0.061 0.000 1.093 136 F CA -0.412 57.519 58.000 -0.115 0.000 1.085 136 F CB 0.778 39.664 39.000 -0.191 0.000 1.322 136 F HN 0.213 nan 8.300 nan 0.000 0.452 137 L N 5.724 126.998 121.223 0.085 0.000 2.322 137 L HA 0.561 4.900 4.340 -0.001 0.000 0.281 137 L C -2.329 174.619 176.870 0.130 0.000 1.014 137 L CA -2.088 52.800 54.840 0.081 0.000 0.815 137 L CB 1.982 44.064 42.059 0.039 0.000 1.247 137 L HN 0.244 nan 8.230 nan 0.000 0.421 138 P HA 0.132 nan 4.420 nan 0.000 0.279 138 P C -1.039 176.353 177.300 0.155 0.000 1.239 138 P CA -0.028 63.120 63.100 0.079 0.000 0.789 138 P CB 0.969 32.676 31.700 0.012 0.000 0.933 139 Y N 0.126 120.413 120.300 -0.020 0.000 2.648 139 Y HA 0.402 4.951 4.550 -0.001 0.000 0.270 139 Y C 1.530 177.428 175.900 -0.003 0.000 1.043 139 Y CA -0.027 58.063 58.100 -0.016 0.000 1.238 139 Y CB -0.807 37.639 38.460 -0.024 0.000 1.385 139 Y HN 0.305 nan 8.280 nan 0.000 0.569 140 G N 2.067 110.613 108.800 -0.423 0.000 2.798 140 G HA2 0.289 4.249 3.960 -0.001 0.000 0.202 140 G HA3 0.289 4.249 3.960 -0.001 0.000 0.202 140 G C 0.164 174.996 174.900 -0.114 0.000 1.432 140 G CA 1.737 46.645 45.100 -0.320 0.000 0.861 140 G HN 0.902 nan 8.290 nan 0.000 0.598 141 S N -2.149 113.496 115.700 -0.091 0.000 2.688 141 S HA 0.349 4.818 4.470 -0.001 0.000 0.266 141 S C -2.482 172.091 174.600 -0.044 0.000 1.061 141 S CA 0.059 58.232 58.200 -0.045 0.000 0.844 141 S CB 1.386 64.568 63.200 -0.030 0.000 1.103 141 S HN 0.235 nan 8.310 nan 0.000 0.471 142 P HA 0.000 nan 4.420 nan 0.000 0.220 142 P C 0.834 178.117 177.300 -0.028 0.000 1.148 142 P CA 1.232 64.316 63.100 -0.027 0.000 0.803 142 P CB 0.078 31.766 31.700 -0.018 0.000 0.782 143 E N -0.355 119.829 120.200 -0.026 0.000 2.099 143 E HA 0.019 4.368 4.350 -0.001 0.000 0.191 143 E C 1.024 177.606 176.600 -0.030 0.000 0.962 143 E CA 0.339 56.725 56.400 -0.024 0.000 0.826 143 E CB 0.135 29.825 29.700 -0.017 0.000 0.788 143 E HN 0.117 nan 8.360 nan 0.000 0.461 144 E N 2.004 122.183 120.200 -0.036 0.000 2.731 144 E HA 0.162 4.512 4.350 -0.001 0.000 0.220 144 E C -2.523 174.030 176.600 -0.079 0.000 1.087 144 E CA -2.275 54.099 56.400 -0.044 0.000 1.020 144 E CB 0.915 30.596 29.700 -0.031 0.000 1.339 144 E HN 0.067 nan 8.360 nan 0.000 0.444 145 P HA 0.092 nan 4.420 nan 0.000 0.267 145 P C -0.453 176.741 177.300 -0.177 0.000 1.205 145 P CA 0.125 63.153 63.100 -0.120 0.000 0.765 145 P CB 0.908 32.558 31.700 -0.084 0.000 0.828 146 L N 2.762 123.797 121.223 -0.313 0.000 2.422 146 L HA 0.499 4.838 4.340 -0.001 0.000 0.264 146 L C 0.226 176.835 176.870 -0.434 0.000 0.984 146 L CA -0.485 54.067 54.840 -0.479 0.000 0.819 146 L CB 2.449 43.934 42.059 -0.958 0.000 1.330 146 L HN 0.218 nan 8.230 nan 0.000 0.410 147 T N 0.463 114.902 114.554 -0.191 0.000 2.829 147 T HA 0.458 4.807 4.350 -0.001 0.000 0.280 147 T C -0.212 174.587 174.700 0.165 0.000 0.999 147 T CA -0.455 61.653 62.100 0.013 0.000 0.983 147 T CB 1.967 70.843 68.868 0.013 0.000 0.968 147 T HN 0.608 nan 8.240 nan 0.000 0.446 151 F N 3.821 123.609 119.950 -0.270 0.000 2.607 151 F HA 0.448 4.974 4.527 -0.001 0.000 0.374 151 F C 1.371 176.898 175.800 -0.455 0.000 1.104 151 F CA 0.471 58.350 58.000 -0.201 0.000 1.296 151 F CB 0.086 39.206 39.000 0.200 0.000 1.085 151 F HN 0.576 nan 8.300 nan 0.000 0.584 152 G N 3.097 111.920 108.800 0.038 0.000 2.437 152 G HA2 0.432 4.391 3.960 -0.001 0.000 0.319 152 G HA3 0.432 4.391 3.960 -0.001 0.000 0.319 152 G C -1.828 173.106 174.900 0.057 0.000 1.158 152 G CA -1.351 43.719 45.100 -0.050 0.000 0.899 152 G HN 0.412 nan 8.290 nan 0.000 0.502 153 P HA -0.125 nan 4.420 nan 0.000 0.219 153 P C 1.178 178.527 177.300 0.083 0.000 1.146 153 P CA 1.013 64.124 63.100 0.018 0.000 0.808 153 P CB 0.379 32.078 31.700 -0.001 0.000 0.779 154 K N -0.576 119.916 120.400 0.153 0.000 2.044 154 K HA -0.039 4.280 4.320 -0.001 0.000 0.204 154 K C 2.161 178.962 176.600 0.334 0.000 1.049 154 K CA 0.793 57.242 56.287 0.271 0.000 0.945 154 K CB -1.404 31.211 32.500 0.192 0.000 0.724 154 K HN 0.193 nan 8.250 nan 0.000 0.440 155 F N 1.720 121.736 119.950 0.111 0.000 2.095 155 F HA -0.232 4.295 4.527 -0.001 0.000 0.298 155 F C 2.060 177.878 175.800 0.030 0.000 1.104 155 F CA 0.947 58.989 58.000 0.070 0.000 1.232 155 F CB -0.150 38.896 39.000 0.076 0.000 0.987 155 F HN -0.117 nan 8.300 nan 0.000 0.475 156 L N 0.506 121.788 121.223 0.099 0.000 2.042 156 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 156 L C 2.563 179.414 176.870 -0.032 0.000 1.076 156 L CA 2.059 56.900 54.840 0.002 0.000 0.749 156 L CB -1.267 40.809 42.059 0.029 0.000 0.893 156 L HN 0.255 nan 8.230 nan 0.000 0.432 157 A N -2.052 120.731 122.820 -0.061 0.000 1.930 157 A HA -0.146 4.174 4.320 -0.001 0.000 0.215 157 A C 1.927 179.365 177.584 -0.243 0.000 1.176 157 A CA 1.398 53.333 52.037 -0.170 0.000 0.632 157 A CB -0.661 18.177 19.000 -0.271 0.000 0.819 157 A HN 0.599 nan 8.150 nan 0.000 0.445 158 H N -1.258 117.773 119.070 -0.065 0.000 2.582 158 H HA 0.200 4.756 4.556 -0.001 0.000 0.269 158 H C 1.448 176.681 175.328 -0.158 0.000 0.962 158 H CA 0.938 56.940 56.048 -0.076 0.000 1.230 158 H CB 0.511 30.250 29.762 -0.039 0.000 1.445 158 H HN 0.202 nan 8.280 nan 0.000 0.528 159 K N -0.053 120.213 120.400 -0.223 0.000 2.399 159 K HA 0.258 4.578 4.320 -0.001 0.000 0.196 159 K C 1.322 177.644 176.600 -0.464 0.000 1.103 159 K CA 0.328 56.352 56.287 -0.438 0.000 0.986 159 K CB 1.004 32.982 32.500 -0.870 0.000 0.952 159 K HN 0.257 nan 8.250 nan 0.000 0.541 160 L N -1.282 119.717 121.223 -0.374 0.000 2.433 160 L HA 0.163 4.502 4.340 -0.001 0.000 0.200 160 L C 0.794 177.599 176.870 -0.109 0.000 1.059 160 L CA 0.422 55.124 54.840 -0.231 0.000 0.835 160 L CB -0.003 41.969 42.059 -0.145 0.000 1.076 160 L HN -0.057 nan 8.230 nan 0.000 0.481 161 Y N 1.466 121.697 120.300 -0.114 0.000 2.658 161 Y HA 0.090 4.639 4.550 -0.001 0.000 0.276 161 Y C 2.216 178.067 175.900 -0.081 0.000 1.167 161 Y CA -0.843 57.219 58.100 -0.063 0.000 1.230 161 Y CB -0.371 38.073 38.460 -0.026 0.000 1.144 161 Y HN 0.214 nan 8.280 nan 0.000 0.529 162 Q N 0.595 120.410 119.800 0.025 0.000 2.248 162 Q HA -0.167 4.173 4.340 -0.001 0.000 0.208 162 Q C 0.721 176.718 176.000 -0.005 0.000 0.984 162 Q CA 1.849 57.641 55.803 -0.018 0.000 0.875 162 Q CB -0.308 28.413 28.738 -0.027 0.000 0.910 162 Q HN 0.585 nan 8.270 nan 0.000 0.433 163 L N 0.279 121.501 121.223 -0.001 0.000 2.693 163 L HA 0.262 4.602 4.340 -0.001 0.000 0.235 163 L C 0.443 177.318 176.870 0.009 0.000 1.127 163 L CA -0.619 54.219 54.840 -0.004 0.000 0.914 163 L CB 0.674 42.722 42.059 -0.019 0.000 1.193 163 L HN 0.130 nan 8.230 nan 0.000 0.502 164 C N 0.225 119.553 119.300 0.047 0.000 2.362 164 C HA 0.384 4.844 4.460 -0.001 0.000 0.363 164 C C 1.380 176.420 174.990 0.082 0.000 1.220 164 C CA -0.880 58.188 59.018 0.083 0.000 2.379 164 C CB 1.405 29.265 27.740 0.199 0.000 2.351 164 C HN 0.525 nan 8.230 nan 0.000 0.582 165 S N 2.628 118.376 115.700 0.080 0.000 2.579 165 S HA 0.123 4.593 4.470 -0.001 0.000 0.275 165 S C -1.387 173.245 174.600 0.053 0.000 1.345 165 S CA -0.438 57.796 58.200 0.057 0.000 1.031 165 S CB 0.362 63.598 63.200 0.059 0.000 0.892 165 S HN 0.707 nan 8.310 nan 0.000 0.529 166 P HA -0.048 nan 4.420 nan 0.000 0.223 166 P C 0.641 177.941 177.300 -0.001 0.000 1.151 166 P CA 0.991 64.090 63.100 -0.001 0.000 0.787 166 P CB 0.064 31.759 31.700 -0.009 0.000 0.788 167 E N 0.413 120.628 120.200 0.025 0.000 2.046 167 E HA -0.132 4.218 4.350 -0.001 0.000 0.190 167 E C 1.864 178.494 176.600 0.051 0.000 0.982 167 E CA 1.054 57.472 56.400 0.030 0.000 0.800 167 E CB -1.041 28.692 29.700 0.056 0.000 0.756 167 E HN 0.206 nan 8.360 nan 0.000 0.449 168 D N 0.153 120.620 120.400 0.111 0.000 2.123 168 D HA -0.156 4.484 4.640 -0.001 0.000 0.196 168 D C 1.914 178.251 176.300 0.062 0.000 0.992 168 D CA 0.717 54.836 54.000 0.199 0.000 0.833 168 D CB -0.201 40.780 40.800 0.302 0.000 0.954 168 D HN 0.080 nan 8.370 nan 0.000 0.455 169 L N 0.865 122.053 121.223 -0.060 0.000 2.056 169 L HA -0.034 4.306 4.340 -0.001 0.000 0.207 169 L C 2.157 178.899 176.870 -0.214 0.000 1.078 169 L CA 1.700 56.375 54.840 -0.274 0.000 0.749 169 L CB -0.789 41.146 42.059 -0.206 0.000 0.901 169 L HN -0.035 nan 8.230 nan 0.000 0.433 170 A N -0.670 122.075 122.820 -0.125 0.000 1.940 170 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 170 A C 2.212 179.703 177.584 -0.156 0.000 1.176 170 A CA 1.900 53.866 52.037 -0.119 0.000 0.631 170 A CB -0.992 17.958 19.000 -0.083 0.000 0.814 170 A HN 0.469 nan 8.150 nan 0.000 0.446 171 L N -0.117 121.015 121.223 -0.151 0.000 1.994 171 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 171 L C 2.709 179.357 176.870 -0.370 0.000 1.071 171 L CA 2.387 57.080 54.840 -0.245 0.000 0.745 171 L CB -1.183 40.785 42.059 -0.152 0.000 0.892 171 L HN 0.353 nan 8.230 nan 0.000 0.431 172 A N -1.643 121.031 122.820 -0.244 0.000 1.902 172 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 172 A C 2.409 179.877 177.584 -0.193 0.000 1.181 172 A CA 2.004 53.933 52.037 -0.181 0.000 0.623 172 A CB -1.023 17.904 19.000 -0.122 0.000 0.818 172 A HN 0.531 nan 8.150 nan 0.000 0.443 173 S N 0.315 115.899 115.700 -0.193 0.000 2.383 173 S HA -0.129 4.340 4.470 -0.001 0.000 0.229 173 S C 2.047 176.584 174.600 -0.104 0.000 1.030 173 S CA 1.657 59.781 58.200 -0.127 0.000 1.002 173 S CB -0.333 62.797 63.200 -0.118 0.000 0.829 173 S HN 0.868 nan 8.310 nan 0.000 0.467 174 S N 0.049 115.651 115.700 -0.163 0.000 2.631 174 S HA 0.307 4.777 4.470 -0.001 0.000 0.217 174 S C 1.074 175.557 174.600 -0.195 0.000 0.958 174 S CA 0.022 58.132 58.200 -0.151 0.000 0.920 174 S CB -0.104 62.999 63.200 -0.161 0.000 0.776 174 S HN 0.400 nan 8.310 nan 0.000 0.517 175 L N 0.795 121.867 121.223 -0.253 0.000 2.948 175 L HA 0.307 4.647 4.340 -0.001 0.000 0.259 175 L C 0.227 177.083 176.870 -0.024 0.000 1.136 175 L CA -0.171 54.495 54.840 -0.290 0.000 0.959 175 L CB 0.631 42.170 42.059 -0.866 0.000 1.370 175 L HN 0.257 nan 8.230 nan 0.000 0.552 176 V N 0.015 119.967 119.914 0.064 0.000 2.599 176 V HA 0.201 4.321 4.120 -0.001 0.000 0.300 176 V C 0.075 176.383 176.094 0.358 0.000 1.034 176 V CA -0.286 62.145 62.300 0.218 0.000 1.115 176 V CB 0.133 32.080 31.823 0.206 0.000 0.934 176 V HN 0.261 nan 8.190 nan 0.000 0.485 177 R N 4.816 125.457 120.500 0.235 0.000 2.832 177 R HA 0.589 4.929 4.340 -0.001 0.000 0.271 177 R C -2.684 173.556 176.300 -0.100 0.000 0.996 177 R CA -2.145 53.938 56.100 -0.028 0.000 0.977 177 R CB 2.124 32.411 30.300 -0.023 0.000 1.168 177 R HN 0.571 nan 8.270 nan 0.000 0.482 178 P HA 0.032 nan 4.420 nan 0.000 0.271 178 P C -0.718 176.452 177.300 -0.216 0.000 1.216 178 P CA 0.199 63.089 63.100 -0.349 0.000 0.776 178 P CB 1.657 33.052 31.700 -0.509 0.000 0.881 179 S N 1.472 117.036 115.700 -0.226 0.000 3.331 179 S HA 0.737 5.206 4.470 -0.001 0.000 0.316 179 S C -0.960 173.393 174.600 -0.413 0.000 1.104 179 S CA -0.381 57.652 58.200 -0.278 0.000 0.977 179 S CB 1.012 64.106 63.200 -0.177 0.000 1.370 179 S HN 0.636 nan 8.310 nan 0.000 0.731 180 S N -0.719 114.632 115.700 -0.582 0.000 2.578 180 S HA 0.480 4.950 4.470 -0.001 0.000 0.272 180 S C -0.712 173.492 174.600 -0.660 0.000 1.145 180 S CA -0.602 57.154 58.200 -0.741 0.000 0.835 180 S CB 0.721 63.212 63.200 -1.182 0.000 1.104 180 S HN 0.585 nan 8.310 nan 0.000 0.458 181 L N 2.572 123.602 121.223 -0.322 0.000 2.592 181 L HA 0.397 4.737 4.340 -0.001 0.000 0.227 181 L C -0.083 176.873 176.870 0.143 0.000 1.127 181 L CA 0.040 54.886 54.840 0.011 0.000 0.884 181 L CB -0.551 41.552 42.059 0.074 0.000 1.065 181 L HN 0.761 nan 8.230 nan 0.000 0.457 185 D N 0.923 121.405 120.400 0.136 0.000 2.149 185 D HA 0.035 4.675 4.640 -0.001 0.000 0.206 185 D C 1.552 177.921 176.300 0.115 0.000 0.967 185 D CA 0.843 54.922 54.000 0.132 0.000 0.848 185 D CB 0.164 41.090 40.800 0.211 0.000 0.998 185 D HN 0.121 nan 8.370 nan 0.000 0.474 186 L N 0.454 121.789 121.223 0.187 0.000 2.642 186 L HA -0.024 4.315 4.340 -0.001 0.000 0.236 186 L C 1.582 178.522 176.870 0.117 0.000 1.169 186 L CA 1.028 55.981 54.840 0.188 0.000 0.851 186 L CB -0.352 41.865 42.059 0.264 0.000 0.968 186 L HN 0.196 nan 8.230 nan 0.000 0.453 187 S N -2.519 113.228 115.700 0.078 0.000 2.559 187 S HA 0.125 4.594 4.470 -0.001 0.000 0.226 187 S C 1.196 175.805 174.600 0.015 0.000 1.000 187 S CA -0.486 57.748 58.200 0.057 0.000 0.948 187 S CB 0.328 63.560 63.200 0.054 0.000 0.870 187 S HN 0.336 nan 8.310 nan 0.000 0.497 188 K N 0.832 121.224 120.400 -0.014 0.000 2.483 188 K HA 0.485 4.804 4.320 -0.001 0.000 0.206 188 K C -0.371 176.160 176.600 -0.115 0.000 1.086 188 K CA 0.156 56.414 56.287 -0.047 0.000 1.052 188 K CB 1.614 34.095 32.500 -0.032 0.000 0.904 188 K HN 0.328 nan 8.250 nan 0.000 0.557 189 A N 1.660 124.369 122.820 -0.185 0.000 2.385 189 A HA 0.422 4.742 4.320 -0.001 0.000 0.290 189 A C -1.262 176.029 177.584 -0.489 0.000 1.094 189 A CA -0.659 51.147 52.037 -0.386 0.000 0.729 189 A CB 1.190 19.838 19.000 -0.586 0.000 1.194 189 A HN -0.023 nan 8.150 nan 0.000 0.442 190 K N 2.121 122.291 120.400 -0.382 0.000 2.312 190 K HA 0.473 4.793 4.320 -0.001 0.000 0.287 190 K C -0.574 175.768 176.600 -0.429 0.000 1.062 190 K CA 0.343 56.445 56.287 -0.308 0.000 0.934 190 K CB -0.013 32.383 32.500 -0.172 0.000 1.027 190 K HN 0.655 nan 8.250 nan 0.000 0.478 191 Y N 3.007 123.030 120.300 -0.462 0.000 2.439 191 Y HA 0.270 4.819 4.550 -0.001 0.000 0.281 191 Y C 0.053 175.583 175.900 -0.616 0.000 1.145 191 Y CA 0.117 57.814 58.100 -0.671 0.000 1.252 191 Y CB -0.139 37.627 38.460 -1.157 0.000 1.271 191 Y HN 0.418 nan 8.280 nan 0.000 0.516 192 F N 1.145 121.141 119.950 0.077 0.000 2.399 192 F HA 0.471 4.997 4.527 -0.001 0.000 0.342 192 F C 0.602 176.410 175.800 0.015 0.000 1.106 192 F CA -1.064 56.899 58.000 -0.062 0.000 1.196 192 F CB 0.315 38.978 39.000 -0.562 0.000 1.163 192 F HN -0.165 nan 8.300 nan 0.000 0.547 193 T N -2.124 112.591 114.554 0.269 0.000 2.900 193 T HA 0.272 4.622 4.350 -0.001 0.000 0.295 193 T C 0.313 175.170 174.700 0.261 0.000 1.044 193 T CA -0.753 61.464 62.100 0.196 0.000 0.995 193 T CB 1.903 70.844 68.868 0.122 0.000 1.072 193 T HN 0.545 nan 8.240 nan 0.000 0.473 194 D N 0.938 121.449 120.400 0.185 0.000 2.123 194 D HA -0.123 4.516 4.640 -0.001 0.000 0.196 194 D C 1.639 178.012 176.300 0.122 0.000 0.992 194 D CA 1.610 55.708 54.000 0.163 0.000 0.833 194 D CB 0.075 40.932 40.800 0.096 0.000 0.954 194 D HN 0.736 nan 8.370 nan 0.000 0.455 195 E N -0.340 119.917 120.200 0.095 0.000 2.085 195 E HA -0.112 4.237 4.350 -0.001 0.000 0.194 195 E C 2.253 178.898 176.600 0.075 0.000 0.994 195 E CA 1.123 57.564 56.400 0.067 0.000 0.801 195 E CB 0.069 29.799 29.700 0.050 0.000 0.743 195 E HN 0.310 nan 8.360 nan 0.000 0.453 196 R N -1.000 119.569 120.500 0.114 0.000 2.015 196 R HA 0.150 4.489 4.340 -0.001 0.000 0.212 196 R C 2.235 178.630 176.300 0.158 0.000 1.304 196 R CA 0.586 56.757 56.100 0.119 0.000 1.040 196 R CB -0.822 29.552 30.300 0.124 0.000 0.915 196 R HN 0.126 nan 8.270 nan 0.000 0.465 197 F N 1.817 121.833 119.950 0.110 0.000 2.065 197 F HA -0.128 4.399 4.527 -0.001 0.000 0.298 197 F C 1.990 177.845 175.800 0.090 0.000 1.112 197 F CA 2.059 60.139 58.000 0.133 0.000 1.212 197 F CB -0.782 38.356 39.000 0.230 0.000 0.975 197 F HN 0.134 nan 8.300 nan 0.000 0.476 198 G N -1.163 107.717 108.800 0.133 0.000 2.586 198 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.215 198 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.215 198 G C 1.526 176.376 174.900 -0.084 0.000 1.128 198 G CA 0.921 46.012 45.100 -0.014 0.000 0.774 198 G HN 0.555 nan 8.290 nan 0.000 0.543 199 S N -0.792 114.868 115.700 -0.066 0.000 2.548 199 S HA 0.260 4.730 4.470 -0.001 0.000 0.215 199 S C 0.557 175.109 174.600 -0.079 0.000 0.976 199 S CA -0.274 57.898 58.200 -0.046 0.000 0.908 199 S CB 0.368 63.563 63.200 -0.009 0.000 0.781 199 S HN -0.055 nan 8.310 nan 0.000 0.519 200 V N 3.000 122.817 119.914 -0.161 0.000 2.385 200 V HA 0.289 4.409 4.120 -0.001 0.000 0.269 200 V C 0.308 176.301 176.094 -0.168 0.000 1.043 200 V CA -0.801 61.402 62.300 -0.161 0.000 0.906 200 V CB 0.909 32.611 31.823 -0.202 0.000 0.995 200 V HN 0.341 nan 8.190 nan 0.000 0.467 201 K N 4.780 125.120 120.400 -0.101 0.000 2.489 201 K HA 0.183 4.503 4.320 -0.001 0.000 0.278 201 K C -0.034 176.478 176.600 -0.147 0.000 1.000 201 K CA 0.349 56.582 56.287 -0.090 0.000 1.012 201 K CB 0.422 32.901 32.500 -0.034 0.000 0.903 201 K HN 0.563 nan 8.250 nan 0.000 0.485 202 R N 1.926 122.376 120.500 -0.084 0.000 2.480 202 R HA 0.349 4.689 4.340 -0.001 0.000 0.306 202 R C -1.118 175.199 176.300 0.028 0.000 0.958 202 R CA -0.774 55.339 56.100 0.020 0.000 0.861 202 R CB 1.694 32.054 30.300 0.100 0.000 1.171 202 R HN 0.225 nan 8.270 nan 0.000 0.445 203 V N 3.911 123.836 119.914 0.018 0.000 2.448 203 V HA 0.281 4.400 4.120 -0.001 0.000 0.295 203 V C -1.036 175.152 176.094 0.157 0.000 1.025 203 V CA -0.855 61.471 62.300 0.042 0.000 0.859 203 V CB 1.312 33.084 31.823 -0.086 0.000 0.988 203 V HN 0.600 nan 8.190 nan 0.000 0.431 204 Y N 5.211 125.567 120.300 0.093 0.000 2.341 204 Y HA 0.672 5.221 4.550 -0.001 0.000 0.337 204 Y C -0.140 175.800 175.900 0.067 0.000 1.014 204 Y CA -0.786 57.377 58.100 0.105 0.000 1.111 204 Y CB 1.500 39.993 38.460 0.054 0.000 1.194 204 Y HN 0.529 nan 8.280 nan 0.000 0.462 205 I N 6.728 127.276 120.570 -0.037 0.000 2.382 205 I HA 0.279 4.448 4.170 -0.001 0.000 0.285 205 I C -0.832 175.359 176.117 0.123 0.000 1.007 205 I CA -0.893 60.442 61.300 0.057 0.000 1.142 205 I CB 1.254 39.240 38.000 -0.024 0.000 1.289 205 I HN 0.262 nan 8.210 nan 0.000 0.453 206 V N 5.189 125.241 119.914 0.229 0.000 2.775 206 V HA 0.102 4.222 4.120 -0.001 0.000 0.299 206 V C 0.003 176.156 176.094 0.097 0.000 1.062 206 V CA -0.239 62.190 62.300 0.216 0.000 1.063 206 V CB 1.405 33.322 31.823 0.156 0.000 0.994 206 V HN 0.795 nan 8.190 nan 0.000 0.483 207 C N 4.229 123.577 119.300 0.080 0.000 2.317 207 C HA 0.284 4.743 4.460 -0.001 0.000 0.306 207 C C 1.901 176.913 174.990 0.038 0.000 1.087 207 C CA -0.109 58.926 59.018 0.029 0.000 1.529 207 C CB -0.158 27.574 27.740 -0.013 0.000 1.880 207 C HN 1.143 nan 8.230 nan 0.000 0.417 208 T N -0.105 114.468 114.554 0.032 0.000 2.594 208 T HA -0.223 4.126 4.350 -0.001 0.000 0.266 208 T C 0.872 175.586 174.700 0.024 0.000 1.070 208 T CA 1.710 63.828 62.100 0.030 0.000 1.166 208 T CB -0.132 68.749 68.868 0.021 0.000 0.862 208 T HN 0.659 nan 8.240 nan 0.000 0.436 209 E N 2.251 122.458 120.200 0.011 0.000 2.303 209 E HA 0.223 4.572 4.350 -0.001 0.000 0.211 209 E C -0.207 176.394 176.600 0.001 0.000 1.223 209 E CA -0.191 56.212 56.400 0.004 0.000 1.344 209 E CB -0.464 29.234 29.700 -0.005 0.000 1.299 209 E HN 0.613 nan 8.360 nan 0.000 0.441 210 D N 1.311 121.722 120.400 0.018 0.000 2.348 210 D HA 0.033 4.672 4.640 -0.001 0.000 0.253 210 D C 0.751 177.051 176.300 -0.001 0.000 1.161 210 D CA -0.119 53.897 54.000 0.026 0.000 0.876 210 D CB 0.938 41.783 40.800 0.075 0.000 1.160 210 D HN -0.240 nan 8.370 nan 0.000 0.459 211 K N 2.645 123.008 120.400 -0.061 0.000 2.244 211 K HA 0.105 4.424 4.320 -0.001 0.000 0.200 211 K C 1.781 178.286 176.600 -0.158 0.000 1.052 211 K CA 0.457 56.684 56.287 -0.101 0.000 0.980 211 K CB -0.464 31.957 32.500 -0.133 0.000 0.838 211 K HN 0.530 nan 8.250 nan 0.000 0.481 212 G N 2.138 110.760 108.800 -0.297 0.000 2.484 212 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.215 212 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.215 212 G C 0.707 175.531 174.900 -0.126 0.000 1.219 212 G CA 0.454 45.326 45.100 -0.380 0.000 0.791 212 G HN 0.243 nan 8.290 nan 0.000 0.550 213 I N 3.088 123.612 120.570 -0.076 0.000 2.428 213 I HA 0.269 4.438 4.170 -0.001 0.000 0.279 213 I C -2.283 173.933 176.117 0.164 0.000 1.040 213 I CA -2.216 59.139 61.300 0.092 0.000 1.171 213 I CB 1.968 39.958 38.000 -0.017 0.000 1.312 213 I HN 0.038 nan 8.210 nan 0.000 0.470 214 P HA -0.068 nan 4.420 nan 0.000 0.269 214 P C 0.608 178.014 177.300 0.176 0.000 1.217 214 P CA 0.143 63.327 63.100 0.141 0.000 0.783 214 P CB 1.176 32.942 31.700 0.110 0.000 0.898 215 E N 0.823 121.095 120.200 0.120 0.000 2.118 215 E HA -0.260 4.089 4.350 -0.001 0.000 0.195 215 E C 1.242 177.912 176.600 0.116 0.000 0.992 215 E CA 1.412 57.877 56.400 0.107 0.000 0.804 215 E CB -0.011 29.732 29.700 0.072 0.000 0.741 215 E HN 0.335 nan 8.360 nan 0.000 0.458 216 E N 0.323 120.603 120.200 0.133 0.000 2.012 216 E HA -0.190 4.159 4.350 -0.001 0.000 0.197 216 E C 1.619 178.349 176.600 0.217 0.000 1.007 216 E CA 1.379 57.868 56.400 0.148 0.000 0.816 216 E CB -0.663 29.117 29.700 0.134 0.000 0.762 216 E HN 0.321 nan 8.360 nan 0.000 0.451 217 F N 1.639 121.667 119.950 0.130 0.000 2.120 217 F HA -0.268 4.258 4.527 -0.001 0.000 0.300 217 F C 2.152 178.080 175.800 0.213 0.000 1.095 217 F CA 1.792 59.908 58.000 0.192 0.000 1.249 217 F CB -0.284 38.842 39.000 0.211 0.000 0.995 217 F HN 0.054 nan 8.300 nan 0.000 0.480 218 Q N -0.457 119.412 119.800 0.114 0.000 2.135 218 Q HA -0.200 4.140 4.340 -0.001 0.000 0.204 218 Q C 2.229 178.056 176.000 -0.287 0.000 0.981 218 Q CA 1.480 57.235 55.803 -0.080 0.000 0.856 218 Q CB -0.161 28.635 28.738 0.098 0.000 0.902 218 Q HN 0.344 nan 8.270 nan 0.000 0.425 219 R N -0.905 119.528 120.500 -0.112 0.000 2.193 219 R HA -0.106 4.233 4.340 -0.001 0.000 0.213 219 R C 1.645 177.869 176.300 -0.128 0.000 1.055 219 R CA 0.637 56.663 56.100 -0.125 0.000 0.995 219 R CB -0.374 29.912 30.300 -0.024 0.000 0.893 219 R HN 0.418 nan 8.270 nan 0.000 0.459 220 W N 2.797 123.951 121.300 -0.243 0.000 2.379 220 W HA -0.174 4.485 4.660 -0.001 0.000 0.307 220 W C 1.974 178.320 176.519 -0.288 0.000 1.200 220 W CA 1.423 58.633 57.345 -0.225 0.000 1.297 220 W CB -0.048 29.281 29.460 -0.218 0.000 1.140 220 W HN 0.079 nan 8.180 nan 0.000 0.507 221 Q N 0.005 119.606 119.800 -0.332 0.000 2.124 221 Q HA -0.211 4.128 4.340 -0.001 0.000 0.202 221 Q C 2.172 177.907 176.000 -0.441 0.000 0.977 221 Q CA 2.079 57.629 55.803 -0.421 0.000 0.850 221 Q CB -0.525 27.997 28.738 -0.361 0.000 0.901 221 Q HN 0.418 nan 8.270 nan 0.000 0.429 222 I N 1.344 121.643 120.570 -0.451 0.000 2.142 222 I HA -0.262 3.907 4.170 -0.001 0.000 0.240 222 I C 1.349 177.302 176.117 -0.273 0.000 1.078 222 I CA 1.152 62.248 61.300 -0.340 0.000 1.343 222 I CB -0.322 37.495 38.000 -0.305 0.000 1.046 222 I HN 0.131 nan 8.210 nan 0.000 0.405 223 D N 0.336 120.553 120.400 -0.305 0.000 2.348 223 D HA -0.077 4.562 4.640 -0.001 0.000 0.216 223 D C 1.622 177.709 176.300 -0.354 0.000 0.970 223 D CA 0.798 54.634 54.000 -0.274 0.000 0.889 223 D CB -0.210 40.449 40.800 -0.236 0.000 0.912 223 D HN 0.442 nan 8.370 nan 0.000 0.524 224 N N -0.547 117.834 118.700 -0.531 0.000 2.516 224 N HA 0.072 4.811 4.740 -0.001 0.000 0.197 224 N C 1.375 176.695 175.510 -0.315 0.000 1.064 224 N CA -0.034 52.685 53.050 -0.552 0.000 0.866 224 N CB 0.840 38.616 38.487 -1.185 0.000 1.255 224 N HN 0.048 nan 8.380 nan 0.000 0.447 225 I N 0.841 121.243 120.570 -0.281 0.000 2.731 225 I HA 0.167 4.336 4.170 -0.001 0.000 0.260 225 I C 0.962 177.024 176.117 -0.093 0.000 1.138 225 I CA 0.615 61.848 61.300 -0.111 0.000 1.461 225 I CB -0.215 37.747 38.000 -0.063 0.000 1.128 225 I HN 0.148 nan 8.210 nan 0.000 0.438 226 G N 0.562 109.280 108.800 -0.137 0.000 2.712 226 G HA2 0.164 4.123 3.960 -0.001 0.000 0.686 226 G HA3 0.164 4.123 3.960 -0.001 0.000 0.686 226 G C -0.579 174.287 174.900 -0.058 0.000 1.321 226 G CA -0.457 44.588 45.100 -0.091 0.000 0.813 226 G HN 0.848 nan 8.290 nan 0.000 0.599 227 V N -3.257 116.640 119.914 -0.028 0.000 3.181 227 V HA 0.910 5.029 4.120 -0.001 0.000 0.307 227 V C 0.851 176.968 176.094 0.037 0.000 1.310 227 V CA 0.553 62.862 62.300 0.015 0.000 1.067 227 V CB 1.085 32.942 31.823 0.057 0.000 1.081 227 V HN 1.331 nan 8.190 nan 0.000 0.453 228 T N 0.083 114.680 114.554 0.070 0.000 3.031 228 T HA 0.288 4.637 4.350 -0.001 0.000 0.254 228 T C 0.362 175.158 174.700 0.160 0.000 1.060 228 T CA 1.480 63.651 62.100 0.118 0.000 1.135 228 T CB -0.148 68.823 68.868 0.172 0.000 0.896 228 T HN 0.864 nan 8.240 nan 0.000 0.472 229 E N -0.756 119.540 120.200 0.160 0.000 2.388 229 E HA 0.573 4.923 4.350 -0.001 0.000 0.280 229 E C -2.179 174.507 176.600 0.144 0.000 1.019 229 E CA -0.743 55.755 56.400 0.163 0.000 0.806 229 E CB 1.749 31.607 29.700 0.264 0.000 1.246 229 E HN 0.129 nan 8.360 nan 0.000 0.443 230 A N 3.687 126.578 122.820 0.119 0.000 2.393 230 A HA 0.722 5.041 4.320 -0.001 0.000 0.306 230 A C -1.406 176.244 177.584 0.110 0.000 1.050 230 A CA -0.621 51.494 52.037 0.131 0.000 0.724 230 A CB 1.025 20.078 19.000 0.087 0.000 1.248 230 A HN 0.402 nan 8.150 nan 0.000 0.424 231 I N 1.403 122.047 120.570 0.122 0.000 2.689 231 I HA 0.428 4.597 4.170 -0.001 0.000 0.299 231 I C -0.186 175.983 176.117 0.087 0.000 1.059 231 I CA -0.401 60.952 61.300 0.088 0.000 1.055 231 I CB 2.147 40.194 38.000 0.077 0.000 1.243 231 I HN 0.967 nan 8.210 nan 0.000 0.425 232 E N 5.597 125.833 120.200 0.061 0.000 2.210 232 E HA 0.600 4.950 4.350 -0.001 0.000 0.266 232 E C -1.394 175.227 176.600 0.034 0.000 0.883 232 E CA -0.640 55.793 56.400 0.055 0.000 0.761 232 E CB 2.309 32.037 29.700 0.047 0.000 1.156 232 E HN 0.447 nan 8.360 nan 0.000 0.412 233 I N 3.605 124.192 120.570 0.028 0.000 2.361 233 I HA 0.204 4.373 4.170 -0.001 0.000 0.282 233 I C -0.008 176.113 176.117 0.006 0.000 1.075 233 I CA -0.701 60.605 61.300 0.010 0.000 1.205 233 I CB 0.714 38.712 38.000 -0.004 0.000 1.406 233 I HN 0.402 nan 8.210 nan 0.000 0.481 234 K N 3.685 124.089 120.400 0.007 0.000 2.326 234 K HA 0.342 4.661 4.320 -0.001 0.000 0.275 234 K C 1.138 177.736 176.600 -0.003 0.000 1.018 234 K CA 0.794 57.084 56.287 0.005 0.000 0.962 234 K CB 0.835 33.338 32.500 0.006 0.000 0.953 234 K HN 0.835 nan 8.250 nan 0.000 0.475 235 G N 0.944 109.741 108.800 -0.004 0.000 2.241 235 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.244 235 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.244 235 G C 0.077 174.965 174.900 -0.019 0.000 0.998 235 G CA 0.023 45.117 45.100 -0.010 0.000 0.621 235 G HN 0.815 nan 8.290 nan 0.000 0.519 236 A N 0.925 123.731 122.820 -0.023 0.000 2.327 236 A HA 0.630 4.949 4.320 -0.001 0.000 0.283 236 A C 0.511 178.070 177.584 -0.043 0.000 1.127 236 A CA 0.579 52.591 52.037 -0.041 0.000 0.810 236 A CB 0.485 19.456 19.000 -0.049 0.000 1.066 236 A HN 0.729 nan 8.150 nan 0.000 0.492 237 D N 0.508 120.870 120.400 -0.063 0.000 2.507 237 D HA 0.260 4.899 4.640 -0.001 0.000 0.280 237 D C 0.488 176.745 176.300 -0.070 0.000 1.219 237 D CA -0.259 53.706 54.000 -0.058 0.000 1.085 237 D CB -0.390 40.368 40.800 -0.070 0.000 1.134 237 D HN 0.652 nan 8.370 nan 0.000 0.583 243 C N -1.143 118.089 119.300 -0.114 0.000 2.512 243 C HA 0.275 4.735 4.460 -0.001 0.000 0.276 243 C C 0.956 175.905 174.990 -0.068 0.000 1.368 243 C CA 0.062 59.037 59.018 -0.072 0.000 1.755 243 C CB -0.044 27.654 27.740 -0.069 0.000 2.008 243 C HN 0.359 nan 8.230 nan 0.000 0.511 244 E N 1.172 121.321 120.200 -0.084 0.000 4.139 244 E HA 0.195 4.545 4.350 -0.001 0.000 0.227 244 E C -1.879 174.676 176.600 -0.075 0.000 1.187 244 E CA -1.222 55.137 56.400 -0.067 0.000 1.324 244 E CB 0.580 30.247 29.700 -0.055 0.000 1.207 244 E HN 0.425 nan 8.360 nan 0.000 0.422 245 P HA -0.179 nan 4.420 nan 0.000 0.216 245 P C 1.162 178.421 177.300 -0.069 0.000 1.153 245 P CA 1.212 64.258 63.100 -0.090 0.000 0.848 245 P CB 0.536 32.166 31.700 -0.116 0.000 0.787 246 Q N -0.142 119.623 119.800 -0.057 0.000 2.224 246 Q HA -0.124 4.215 4.340 -0.001 0.000 0.203 246 Q C 2.333 178.310 176.000 -0.039 0.000 0.970 246 Q CA 1.262 57.038 55.803 -0.045 0.000 0.865 246 Q CB -0.329 28.388 28.738 -0.035 0.000 0.922 246 Q HN 0.209 nan 8.270 nan 0.000 0.445 247 K N 0.800 121.177 120.400 -0.038 0.000 2.062 247 K HA -0.036 4.284 4.320 -0.001 0.000 0.205 247 K C 1.809 178.391 176.600 -0.031 0.000 1.051 247 K CA 0.557 56.826 56.287 -0.030 0.000 0.941 247 K CB -0.047 32.436 32.500 -0.028 0.000 0.719 247 K HN 0.137 nan 8.250 nan 0.000 0.440 248 L N 0.316 121.515 121.223 -0.041 0.000 2.027 248 L HA -0.230 4.109 4.340 -0.001 0.000 0.206 248 L C 2.398 179.238 176.870 -0.050 0.000 1.074 248 L CA 1.536 56.353 54.840 -0.037 0.000 0.745 248 L CB -0.442 41.595 42.059 -0.037 0.000 0.898 248 L HN 0.482 nan 8.230 nan 0.000 0.433 249 C N -0.024 119.235 119.300 -0.068 0.000 2.401 249 C HA -0.211 4.248 4.460 -0.001 0.000 0.276 249 C C 3.024 177.977 174.990 -0.062 0.000 1.233 249 C CA 1.096 60.056 59.018 -0.097 0.000 1.753 249 C CB -0.933 26.755 27.740 -0.087 0.000 2.029 249 C HN 0.644 nan 8.230 nan 0.000 0.478 250 A N 0.589 123.388 122.820 -0.035 0.000 1.898 250 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 250 A C 2.419 180.004 177.584 0.001 0.000 1.181 250 A CA 2.451 54.479 52.037 -0.015 0.000 0.620 250 A CB -1.147 17.845 19.000 -0.014 0.000 0.819 250 A HN 0.933 nan 8.150 nan 0.000 0.442 251 S N -0.095 115.606 115.700 0.001 0.000 2.402 251 S HA -0.043 4.426 4.470 -0.001 0.000 0.229 251 S C 1.837 176.462 174.600 0.042 0.000 1.021 251 S CA 1.337 59.550 58.200 0.023 0.000 0.974 251 S CB -0.630 62.582 63.200 0.020 0.000 0.800 251 S HN 0.436 nan 8.310 nan 0.000 0.484 252 L N 0.444 121.680 121.223 0.021 0.000 2.217 252 L HA 0.094 4.434 4.340 -0.001 0.000 0.211 252 L C 2.452 179.403 176.870 0.135 0.000 1.107 252 L CA 0.789 55.665 54.840 0.061 0.000 0.783 252 L CB -0.458 41.568 42.059 -0.055 0.000 0.919 252 L HN 0.335 nan 8.230 nan 0.000 0.442 253 L N -0.574 120.696 121.223 0.079 0.000 2.131 253 L HA -0.155 4.184 4.340 -0.001 0.000 0.206 253 L C 2.511 179.457 176.870 0.127 0.000 1.087 253 L CA 0.957 55.870 54.840 0.122 0.000 0.767 253 L CB -0.425 41.684 42.059 0.083 0.000 0.917 253 L HN 0.292 nan 8.230 nan 0.000 0.441 254 E N 1.110 121.363 120.200 0.088 0.000 2.077 254 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 254 E C 2.259 178.951 176.600 0.153 0.000 0.989 254 E CA 1.286 57.738 56.400 0.087 0.000 0.800 254 E CB 0.008 29.741 29.700 0.054 0.000 0.746 254 E HN 0.449 nan 8.360 nan 0.000 0.452 255 I N 0.768 121.441 120.570 0.172 0.000 2.202 255 I HA -0.215 3.954 4.170 -0.001 0.000 0.242 255 I C 2.563 178.796 176.117 0.193 0.000 1.091 255 I CA 0.955 62.410 61.300 0.259 0.000 1.368 255 I CB -0.331 37.775 38.000 0.177 0.000 1.058 255 I HN 0.190 nan 8.210 nan 0.000 0.410 256 A N -0.196 122.679 122.820 0.093 0.000 1.978 256 A HA -0.287 4.033 4.320 -0.001 0.000 0.220 256 A C 2.316 179.875 177.584 -0.042 0.000 1.170 256 A CA 1.860 53.855 52.037 -0.071 0.000 0.636 256 A CB -0.919 18.019 19.000 -0.102 0.000 0.810 256 A HN 0.551 nan 8.150 nan 0.000 0.448 257 H N -0.274 118.784 119.070 -0.020 0.000 2.355 257 H HA -0.031 4.524 4.556 -0.001 0.000 0.303 257 H C 2.112 177.409 175.328 -0.051 0.000 1.061 257 H CA 1.901 57.931 56.048 -0.031 0.000 1.368 257 H CB -0.031 29.733 29.762 0.003 0.000 1.412 257 H HN 0.415 nan 8.280 nan 0.000 0.523 258 K N 0.434 120.910 120.400 0.126 0.000 1.985 258 K HA -0.170 4.150 4.320 -0.001 0.000 0.210 258 K C 2.189 178.671 176.600 -0.197 0.000 1.047 258 K CA 1.814 58.082 56.287 -0.031 0.000 0.932 258 K CB -1.034 31.421 32.500 -0.075 0.000 0.716 258 K HN 0.198 nan 8.250 nan 0.000 0.439 259 Y N 0.291 120.560 120.300 -0.052 0.000 2.114 259 Y HA -0.061 4.488 4.550 -0.001 0.000 0.284 259 Y C 1.451 177.294 175.900 -0.095 0.000 1.143 259 Y CA 1.659 59.726 58.100 -0.054 0.000 1.135 259 Y CB 0.100 38.540 38.460 -0.033 0.000 0.980 259 Y HN 0.232 nan 8.280 nan 0.000 0.499 260 N N 0.000 118.661 118.700 -0.064 0.000 1.763 260 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 260 N CA 0.000 52.907 53.050 -0.239 0.000 0.885 260 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 260 N HN 0.000 nan 8.380 nan 0.000 0.667