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_C 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 LLEIAHK 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 0.000 176.598 176.600 -0.003 0.000 0.988 2 K CA 0.000 56.291 56.287 0.007 0.000 0.838 2 K CB 0.000 32.513 32.500 0.022 0.000 1.064 3 E N 0.080 120.285 120.200 0.009 0.000 2.511 3 E HA 0.269 4.619 4.350 0.000 0.000 0.209 3 E C 0.125 176.723 176.600 -0.004 0.000 0.986 3 E CA 0.252 56.653 56.400 0.002 0.000 0.974 3 E CB 1.142 30.853 29.700 0.018 0.000 1.030 3 E HN 0.696 nan 8.360 nan 0.000 0.490 4 G N 2.225 111.032 108.800 0.013 0.000 3.295 4 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 4 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 4 G C -0.571 174.469 174.900 0.234 0.000 0.958 4 G CA -0.504 44.611 45.100 0.026 0.000 0.787 4 G HN 0.016 nan 8.290 nan 0.000 0.523 5 K N 0.953 121.625 120.400 0.453 0.000 2.118 5 K HA 0.298 4.618 4.320 0.000 0.000 0.240 5 K C 0.428 177.093 176.600 0.108 0.000 1.035 5 K CA -0.435 55.915 56.287 0.105 0.000 0.899 5 K CB 0.693 33.004 32.500 -0.313 0.000 1.085 5 K HN 0.795 nan 8.250 nan 0.000 0.498 6 H N 0.713 119.675 119.070 -0.181 0.000 2.685 6 H HA 0.275 4.831 4.556 0.000 0.000 0.307 6 H C -1.089 174.094 175.328 -0.243 0.000 1.017 6 H CA -0.623 55.356 56.048 -0.114 0.000 1.237 6 H CB 0.177 29.887 29.762 -0.086 0.000 1.409 6 H HN 0.214 nan 8.280 nan 0.000 0.488 7 F N 4.694 124.691 119.950 0.079 0.000 2.411 7 F HA 0.186 4.713 4.527 0.000 0.000 0.355 7 F C -0.056 175.580 175.800 -0.273 0.000 1.117 7 F CA -0.573 57.332 58.000 -0.158 0.000 1.139 7 F CB 1.355 40.255 39.000 -0.168 0.000 1.120 7 F HN 0.261 nan 8.300 nan 0.000 0.493 8 V N 6.179 125.950 119.914 -0.237 0.000 2.294 8 V HA 0.268 4.388 4.120 0.000 0.000 0.272 8 V C 0.007 175.904 176.094 -0.329 0.000 1.027 8 V CA -0.678 61.444 62.300 -0.297 0.000 0.823 8 V CB 0.619 32.229 31.823 -0.355 0.000 1.030 8 V HN 0.505 nan 8.190 nan 0.000 0.457 9 L N 5.427 126.364 121.223 -0.476 0.000 2.326 9 L HA 0.580 4.920 4.340 0.000 0.000 0.278 9 L C -0.376 176.215 176.870 -0.465 0.000 1.092 9 L CA -0.491 53.807 54.840 -0.904 0.000 0.810 9 L CB 1.265 42.184 42.059 -1.901 0.000 1.153 9 L HN 0.289 nan 8.230 nan 0.000 0.439 10 V N 1.939 121.747 119.914 -0.176 0.000 2.409 10 V HA 0.220 4.340 4.120 0.000 0.000 0.290 10 V C -0.152 176.160 176.094 0.363 0.000 1.017 10 V CA -0.867 61.467 62.300 0.056 0.000 0.841 10 V CB 1.125 32.900 31.823 -0.081 0.000 1.003 10 V HN 0.856 nan 8.190 nan 0.000 0.426 11 H N 2.610 121.975 119.070 0.492 0.000 2.660 11 H HA 0.711 5.267 4.556 0.000 0.000 0.374 11 H C 0.670 176.182 175.328 0.306 0.000 1.291 11 H CA 0.335 56.555 56.048 0.287 0.000 1.437 11 H CB 0.598 30.422 29.762 0.103 0.000 1.509 11 H HN 0.640 nan 8.280 nan 0.000 0.614 12 G N -0.866 108.222 108.800 0.480 0.000 2.574 12 G HA2 0.489 4.449 3.960 0.000 0.000 0.248 12 G HA3 0.489 4.449 3.960 0.000 0.000 0.248 12 G C -0.576 174.756 174.900 0.720 0.000 1.422 12 G CA -0.712 44.707 45.100 0.531 0.000 1.051 12 G HN 0.961 nan 8.290 nan 0.000 0.560 13 A N -2.315 120.906 122.820 0.668 0.000 2.401 13 A HA 0.485 4.805 4.320 0.000 0.000 0.259 13 A C 1.099 179.053 177.584 0.617 0.000 1.103 13 A CA 0.527 52.894 52.037 0.550 0.000 0.789 13 A CB -0.547 18.640 19.000 0.312 0.000 1.035 13 A HN 1.672 nan 8.150 nan 0.000 0.491 14 C N 0.354 119.897 119.300 0.405 0.000 5.189 14 C HA -0.144 4.316 4.460 0.000 0.000 0.253 14 C C 0.848 176.094 174.990 0.428 0.000 1.601 14 C CA 1.333 60.575 59.018 0.374 0.000 1.533 14 C CB -3.162 24.762 27.740 0.308 0.000 2.164 14 C HN 1.049 nan 8.230 nan 0.000 0.604 15 H N -0.498 118.809 119.070 0.396 0.000 2.669 15 H HA 0.717 5.273 4.556 0.000 0.000 0.318 15 H C 0.703 175.888 175.328 -0.237 0.000 1.429 15 H CA 0.945 57.139 56.048 0.243 0.000 1.460 15 H CB 0.603 30.400 29.762 0.059 0.000 1.784 15 H HN 0.494 nan 8.280 nan 0.000 0.750 16 G N -1.919 106.590 108.800 -0.485 0.000 2.788 16 G HA2 0.399 4.359 3.960 0.000 0.000 0.293 16 G HA3 0.399 4.359 3.960 0.000 0.000 0.293 16 G C 0.752 175.290 174.900 -0.603 0.000 1.392 16 G CA -0.363 44.352 45.100 -0.641 0.000 0.810 16 G HN 0.708 nan 8.290 nan 0.000 0.508 17 G N -0.162 108.602 108.800 -0.060 0.000 2.448 17 G HA2 -0.122 3.838 3.960 0.000 0.000 0.219 17 G HA3 -0.122 3.838 3.960 0.000 0.000 0.219 17 G C 1.505 176.464 174.900 0.099 0.000 1.127 17 G CA 1.487 46.708 45.100 0.201 0.000 0.766 17 G HN 0.712 nan 8.290 nan 0.000 0.552 18 W N 2.227 123.631 121.300 0.173 0.000 2.331 18 W HA -0.182 4.478 4.660 0.000 0.000 0.291 18 W C 2.110 178.779 176.519 0.250 0.000 1.214 18 W CA 1.386 58.830 57.345 0.165 0.000 1.228 18 W CB -1.501 27.990 29.460 0.051 0.000 1.135 18 W HN 0.366 nan 8.180 nan 0.000 0.537 19 S N 0.010 115.162 115.700 -0.912 0.000 2.440 19 S HA -0.250 4.220 4.470 0.000 0.000 0.238 19 S C 1.246 175.600 174.600 -0.411 0.000 1.010 19 S CA 1.412 59.159 58.200 -0.756 0.000 0.972 19 S CB -1.352 61.099 63.200 -1.248 0.000 0.774 19 S HN 0.444 nan 8.310 nan 0.000 0.501 20 W N 1.656 122.902 121.300 -0.089 0.000 3.256 20 W HA 0.257 4.917 4.660 0.000 0.000 0.269 20 W C 1.779 178.294 176.519 -0.007 0.000 1.310 20 W CA -0.734 56.563 57.345 -0.080 0.000 1.673 20 W CB -0.706 28.712 29.460 -0.070 0.000 1.115 20 W HN 0.551 nan 8.180 nan 0.000 0.686 21 Y N 0.652 121.059 120.300 0.178 0.000 2.365 21 Y HA -0.219 4.331 4.550 0.000 0.000 0.287 21 Y C 1.775 177.746 175.900 0.119 0.000 1.162 21 Y CA 1.500 59.697 58.100 0.162 0.000 1.260 21 Y CB -0.701 37.870 38.460 0.185 0.000 0.976 21 Y HN -0.069 nan 8.280 nan 0.000 0.548 22 K N -0.329 119.763 120.400 -0.514 0.000 2.166 22 K HA 0.037 4.357 4.320 0.000 0.000 0.201 22 K C 1.852 178.368 176.600 -0.140 0.000 1.052 22 K CA 0.869 56.912 56.287 -0.407 0.000 0.969 22 K CB -0.129 32.053 32.500 -0.529 0.000 0.761 22 K HN 0.293 nan 8.250 nan 0.000 0.459 23 L N 2.067 123.251 121.223 -0.065 0.000 2.072 23 L HA -0.068 4.273 4.340 0.000 0.000 0.205 23 L C 2.150 179.009 176.870 -0.018 0.000 1.079 23 L CA 1.715 56.543 54.840 -0.021 0.000 0.752 23 L CB -0.307 41.789 42.059 0.062 0.000 0.906 23 L HN -0.024 nan 8.230 nan 0.000 0.436 24 K N -0.300 120.122 120.400 0.037 0.000 2.015 24 K HA -0.205 4.115 4.320 0.000 0.000 0.216 24 K C -0.423 176.195 176.600 0.030 0.000 1.052 24 K CA 2.341 58.649 56.287 0.035 0.000 0.937 24 K CB -1.169 31.390 32.500 0.099 0.000 0.719 24 K HN 0.256 nan 8.250 nan 0.000 0.446 25 P HA -0.179 nan 4.420 nan 0.000 0.216 25 P C 1.178 178.490 177.300 0.020 0.000 1.153 25 P CA 1.062 64.186 63.100 0.039 0.000 0.858 25 P CB 0.053 31.780 31.700 0.045 0.000 0.789 26 L N -1.387 119.834 121.223 -0.002 0.000 1.989 26 L HA -0.166 4.174 4.340 0.000 0.000 0.211 26 L C 2.447 179.315 176.870 -0.004 0.000 1.071 26 L CA 1.809 56.642 54.840 -0.012 0.000 0.749 26 L CB -1.709 40.326 42.059 -0.039 0.000 0.890 26 L HN -0.051 nan 8.230 nan 0.000 0.431 27 L N -1.123 120.080 121.223 -0.034 0.000 2.083 27 L HA -0.215 4.125 4.340 0.000 0.000 0.209 27 L C 2.382 179.324 176.870 0.119 0.000 1.083 27 L CA 1.110 55.939 54.840 -0.018 0.000 0.752 27 L CB -0.522 41.432 42.059 -0.175 0.000 0.899 27 L HN 0.347 nan 8.230 nan 0.000 0.433 28 E N 0.032 120.279 120.200 0.079 0.000 2.268 28 E HA -0.174 4.176 4.350 0.000 0.000 0.195 28 E C 2.256 178.888 176.600 0.053 0.000 0.995 28 E CA 0.884 57.333 56.400 0.082 0.000 0.836 28 E CB -0.070 29.665 29.700 0.059 0.000 0.763 28 E HN 0.507 nan 8.360 nan 0.000 0.491 29 A N 1.293 124.141 122.820 0.046 0.000 1.929 29 A HA 0.039 4.359 4.320 0.000 0.000 0.216 29 A C 2.160 179.758 177.584 0.024 0.000 1.176 29 A CA 1.200 53.254 52.037 0.028 0.000 0.628 29 A CB -0.182 18.833 19.000 0.025 0.000 0.816 29 A HN 0.227 nan 8.150 nan 0.000 0.444 30 A N -0.584 122.275 122.820 0.066 0.000 2.346 30 A HA 0.446 4.766 4.320 0.000 0.000 0.242 30 A C 1.296 178.790 177.584 -0.150 0.000 1.323 30 A CA 0.655 52.728 52.037 0.059 0.000 0.940 30 A CB -1.588 17.539 19.000 0.211 0.000 0.943 30 A HN 1.898 nan 8.150 nan 0.000 0.501 31 G N 0.560 109.271 108.800 -0.148 0.000 2.392 31 G HA2 -0.167 3.793 3.960 0.000 0.000 0.290 31 G HA3 -0.167 3.793 3.960 0.000 0.000 0.290 31 G C -0.393 174.201 174.900 -0.509 0.000 1.032 31 G CA 0.327 45.272 45.100 -0.259 0.000 1.269 31 G HN 0.763 nan 8.290 nan 0.000 0.511 32 H N -0.434 118.690 119.070 0.090 0.000 2.996 32 H HA 0.417 4.973 4.556 0.000 0.000 0.368 32 H C -0.308 175.092 175.328 0.120 0.000 1.185 32 H CA -0.835 55.303 56.048 0.149 0.000 1.160 32 H CB 1.920 31.862 29.762 0.300 0.000 1.820 32 H HN 0.320 nan 8.280 nan 0.000 0.547 33 K N 2.100 122.639 120.400 0.231 0.000 2.143 33 K HA 0.469 4.790 4.320 0.000 0.000 0.272 33 K C -0.933 175.824 176.600 0.261 0.000 1.001 33 K CA -0.511 55.839 56.287 0.106 0.000 0.915 33 K CB 0.923 33.334 32.500 -0.148 0.000 1.047 33 K HN 0.276 nan 8.250 nan 0.000 0.458 34 V N 2.457 122.483 119.914 0.186 0.000 2.656 34 V HA 0.335 4.455 4.120 0.000 0.000 0.307 34 V C -0.592 175.591 176.094 0.149 0.000 1.051 34 V CA -0.781 61.631 62.300 0.187 0.000 0.893 34 V CB 2.095 33.969 31.823 0.085 0.000 0.999 34 V HN 0.817 nan 8.190 nan 0.000 0.426 35 T N 3.672 118.299 114.554 0.122 0.000 2.963 35 T HA 0.522 4.873 4.350 0.000 0.000 0.328 35 T C 0.064 174.740 174.700 -0.040 0.000 1.048 35 T CA -0.098 62.052 62.100 0.083 0.000 1.033 35 T CB 1.213 70.177 68.868 0.160 0.000 1.010 35 T HN 0.864 nan 8.240 nan 0.000 0.469 36 A N 5.195 128.013 122.820 -0.003 0.000 3.249 36 A HA 0.525 4.845 4.320 0.000 0.000 0.297 36 A C 0.780 178.445 177.584 0.134 0.000 1.302 36 A CA -0.728 51.308 52.037 -0.003 0.000 1.074 36 A CB -0.458 18.610 19.000 0.114 0.000 1.132 36 A HN 0.715 nan 8.150 nan 0.000 0.575 37 L N -1.886 119.390 121.223 0.088 0.000 2.453 37 L HA 0.354 4.694 4.340 0.000 0.000 0.274 37 L C -0.646 176.354 176.870 0.218 0.000 1.270 37 L CA 0.459 55.370 54.840 0.119 0.000 0.822 37 L CB -0.461 41.632 42.059 0.056 0.000 1.091 37 L HN 0.257 nan 8.230 nan 0.000 0.546 38 D N 0.569 121.088 120.400 0.198 0.000 2.256 38 D HA 0.545 5.185 4.640 0.000 0.000 0.246 38 D C 0.394 176.847 176.300 0.255 0.000 1.042 38 D CA -0.389 53.770 54.000 0.266 0.000 0.841 38 D CB 2.028 42.936 40.800 0.180 0.000 1.223 38 D HN 0.485 nan 8.370 nan 0.000 0.470 39 L N 0.723 122.211 121.223 0.441 0.000 2.505 39 L HA 0.431 4.771 4.340 0.000 0.000 0.226 39 L C 0.972 177.956 176.870 0.189 0.000 1.211 39 L CA -0.871 54.044 54.840 0.126 0.000 0.828 39 L CB 0.218 42.145 42.059 -0.220 0.000 1.331 39 L HN 0.342 nan 8.230 nan 0.000 0.513 40 A N 0.316 123.237 122.820 0.169 0.000 2.477 40 A HA 0.429 4.749 4.320 0.000 0.000 0.246 40 A C 0.866 178.643 177.584 0.322 0.000 1.078 40 A CA 0.339 52.513 52.037 0.229 0.000 0.770 40 A CB 0.064 19.185 19.000 0.201 0.000 1.011 40 A HN 1.232 nan 8.150 nan 0.000 0.494 41 A N 2.171 125.108 122.820 0.195 0.000 2.826 41 A HA -0.066 4.254 4.320 0.000 0.000 0.274 41 A C 0.597 178.284 177.584 0.171 0.000 1.443 41 A CA 1.180 53.302 52.037 0.142 0.000 0.833 41 A CB -2.337 16.728 19.000 0.109 0.000 1.023 41 A HN 1.543 nan 8.150 nan 0.000 0.600 42 S N -1.871 113.956 115.700 0.211 0.000 2.599 42 S HA 0.825 5.295 4.470 0.000 0.000 0.294 42 S C 1.240 175.925 174.600 0.142 0.000 1.094 42 S CA 0.210 58.529 58.200 0.198 0.000 0.931 42 S CB 1.753 65.130 63.200 0.296 0.000 1.093 42 S HN 2.359 nan 8.310 nan 0.000 0.488 43 G N 2.092 110.990 108.800 0.163 0.000 2.634 43 G HA2 -0.366 3.594 3.960 0.000 0.000 0.318 43 G HA3 -0.366 3.594 3.960 0.000 0.000 0.318 43 G C 0.843 175.823 174.900 0.133 0.000 1.207 43 G CA 1.217 46.458 45.100 0.235 0.000 0.987 43 G HN 1.514 nan 8.290 nan 0.000 0.547 44 T N -1.139 113.485 114.554 0.117 0.000 3.134 44 T HA 0.443 4.793 4.350 0.000 0.000 0.260 44 T C 0.412 175.148 174.700 0.060 0.000 1.027 44 T CA 1.011 63.151 62.100 0.067 0.000 0.913 44 T CB 0.237 69.141 68.868 0.059 0.000 1.046 44 T HN 0.637 nan 8.240 nan 0.000 0.553 45 D N 0.882 121.329 120.400 0.079 0.000 2.443 45 D HA 0.152 4.792 4.640 0.000 0.000 0.239 45 D C 1.241 177.569 176.300 0.048 0.000 1.136 45 D CA -0.089 53.954 54.000 0.072 0.000 0.879 45 D CB 0.649 41.509 40.800 0.099 0.000 1.195 45 D HN 0.177 nan 8.370 nan 0.000 0.443 46 L N 2.141 123.387 121.223 0.038 0.000 2.240 46 L HA 0.079 4.419 4.340 0.000 0.000 0.211 46 L C 1.376 178.258 176.870 0.020 0.000 1.106 46 L CA 0.347 55.200 54.840 0.022 0.000 0.793 46 L CB -0.313 41.757 42.059 0.018 0.000 0.927 46 L HN 0.299 nan 8.230 nan 0.000 0.446 47 R N 1.011 121.532 120.500 0.036 0.000 2.698 47 R HA 0.050 4.390 4.340 0.000 0.000 0.266 47 R C -0.237 176.076 176.300 0.021 0.000 1.026 47 R CA 0.087 56.210 56.100 0.038 0.000 1.102 47 R CB 0.353 30.691 30.300 0.063 0.000 0.978 47 R HN -0.136 nan 8.270 nan 0.000 0.436 48 K N 2.124 122.526 120.400 0.003 0.000 2.130 48 K HA 0.082 4.402 4.320 0.000 0.000 0.268 48 K C 0.829 177.399 176.600 -0.050 0.000 0.983 48 K CA -0.489 55.773 56.287 -0.041 0.000 0.893 48 K CB 0.825 33.291 32.500 -0.056 0.000 1.066 48 K HN 0.421 nan 8.250 nan 0.000 0.450 49 I N 1.730 122.227 120.570 -0.123 0.000 2.264 49 I HA -0.253 3.917 4.170 0.000 0.000 0.248 49 I C 0.720 176.674 176.117 -0.270 0.000 1.111 49 I CA 1.826 63.019 61.300 -0.178 0.000 1.382 49 I CB -0.042 37.783 38.000 -0.292 0.000 1.060 49 I HN 0.656 nan 8.210 nan 0.000 0.418 50 E N 0.734 120.722 120.200 -0.354 0.000 2.472 50 E HA -0.134 4.216 4.350 0.000 0.000 0.200 50 E C 1.587 178.226 176.600 0.065 0.000 1.046 50 E CA 0.829 57.013 56.400 -0.360 0.000 0.871 50 E CB -0.317 29.232 29.700 -0.252 0.000 0.806 50 E HN 0.660 nan 8.360 nan 0.000 0.533 51 E N 0.114 120.349 120.200 0.058 0.000 2.479 51 E HA 0.107 4.457 4.350 0.000 0.000 0.193 51 E C -0.155 176.550 176.600 0.176 0.000 1.049 51 E CA -0.004 56.464 56.400 0.113 0.000 0.870 51 E CB 0.321 30.063 29.700 0.070 0.000 0.944 51 E HN 0.221 nan 8.360 nan 0.000 0.492 52 L N 1.433 122.805 121.223 0.248 0.000 2.296 52 L HA 0.433 4.773 4.340 0.000 0.000 0.286 52 L C 1.083 178.221 176.870 0.446 0.000 1.023 52 L CA -0.489 54.552 54.840 0.334 0.000 0.812 52 L CB 1.340 43.645 42.059 0.410 0.000 1.223 52 L HN 0.022 nan 8.230 nan 0.000 0.421 53 R N 0.308 121.016 120.500 0.347 0.000 2.369 53 R HA 0.200 4.540 4.340 0.000 0.000 0.210 53 R C 0.183 176.678 176.300 0.324 0.000 0.881 53 R CA 0.103 56.377 56.100 0.289 0.000 1.031 53 R CB 0.573 30.966 30.300 0.155 0.000 1.184 53 R HN 0.661 nan 8.270 nan 0.000 0.581 54 T N -1.691 112.990 114.554 0.212 0.000 2.916 54 T HA 0.286 4.636 4.350 0.000 0.000 0.292 54 T C 0.644 175.067 174.700 -0.463 0.000 1.055 54 T CA -0.909 61.209 62.100 0.030 0.000 1.009 54 T CB 2.187 71.129 68.868 0.124 0.000 1.118 54 T HN -0.047 nan 8.240 nan 0.000 0.497 55 L N 0.954 121.838 121.223 -0.565 0.000 2.079 55 L HA -0.005 4.335 4.340 0.000 0.000 0.210 55 L C 2.110 178.781 176.870 -0.332 0.000 1.081 55 L CA 1.764 56.200 54.840 -0.674 0.000 0.752 55 L CB -1.322 40.615 42.059 -0.203 0.000 0.896 55 L HN 0.868 nan 8.230 nan 0.000 0.433 56 Y N 0.051 120.146 120.300 -0.342 0.000 2.181 56 Y HA -0.277 4.273 4.550 0.000 0.000 0.288 56 Y C 2.232 178.060 175.900 -0.120 0.000 1.146 56 Y CA 1.949 59.897 58.100 -0.252 0.000 1.164 56 Y CB -0.143 38.178 38.460 -0.231 0.000 0.982 56 Y HN 0.288 nan 8.280 nan 0.000 0.515 57 D N -0.631 119.674 120.400 -0.158 0.000 2.149 57 D HA -0.235 4.405 4.640 0.000 0.000 0.198 57 D C 1.680 177.945 176.300 -0.059 0.000 0.990 57 D CA 1.457 55.388 54.000 -0.115 0.000 0.839 57 D CB -0.596 40.241 40.800 0.062 0.000 0.948 57 D HN 0.491 nan 8.370 nan 0.000 0.460 58 Y N 1.000 121.184 120.300 -0.192 0.000 2.561 58 Y HA -0.031 4.519 4.550 0.000 0.000 0.291 58 Y C 1.677 177.527 175.900 -0.084 0.000 1.141 58 Y CA 0.991 59.056 58.100 -0.059 0.000 1.303 58 Y CB 0.034 38.483 38.460 -0.018 0.000 1.015 58 Y HN -0.140 nan 8.280 nan 0.000 0.547 59 T N -0.120 114.278 114.554 -0.261 0.000 3.014 59 T HA -0.003 4.347 4.350 0.000 0.000 0.250 59 T C 1.723 176.241 174.700 -0.303 0.000 1.060 59 T CA 0.386 62.301 62.100 -0.307 0.000 1.040 59 T CB -0.184 68.552 68.868 -0.220 0.000 0.971 59 T HN 0.183 nan 8.240 nan 0.000 0.497 60 L N 2.543 123.523 121.223 -0.407 0.000 2.058 60 L HA -0.155 4.185 4.340 0.000 0.000 0.226 60 L C -0.943 175.823 176.870 -0.172 0.000 1.089 60 L CA 2.395 57.016 54.840 -0.364 0.000 0.799 60 L CB -1.372 40.514 42.059 -0.288 0.000 0.900 60 L HN 0.134 nan 8.230 nan 0.000 0.442 61 P HA -0.128 nan 4.420 nan 0.000 0.216 61 P C 0.750 178.007 177.300 -0.071 0.000 1.153 61 P CA 0.896 63.956 63.100 -0.066 0.000 0.858 61 P CB -0.073 31.605 31.700 -0.037 0.000 0.789 68 S N 0.861 116.478 115.700 -0.138 0.000 2.489 68 S HA 0.183 4.653 4.470 0.000 0.000 0.228 68 S C 0.933 175.485 174.600 -0.079 0.000 0.995 68 S CA -0.194 57.961 58.200 -0.076 0.000 0.934 68 S CB -0.447 62.723 63.200 -0.050 0.000 0.771 68 S HN 0.244 nan 8.310 nan 0.000 0.522 69 L N 2.373 123.521 121.223 -0.125 0.000 2.482 69 L HA 0.194 4.534 4.340 0.000 0.000 0.273 69 L C 0.853 177.679 176.870 -0.074 0.000 1.228 69 L CA -0.455 54.327 54.840 -0.098 0.000 0.827 69 L CB 0.305 42.278 42.059 -0.144 0.000 1.099 69 L HN 0.188 nan 8.230 nan 0.000 0.494 70 S N 0.485 116.154 115.700 -0.051 0.000 2.661 70 S HA 0.327 4.797 4.470 0.000 0.000 0.265 70 S C 1.077 175.656 174.600 -0.036 0.000 1.225 70 S CA -0.157 58.021 58.200 -0.036 0.000 0.986 70 S CB 1.475 64.659 63.200 -0.028 0.000 1.008 70 S HN 0.737 nan 8.310 nan 0.000 0.565 71 A N 1.775 124.582 122.820 -0.021 0.000 1.848 71 A HA -0.161 4.159 4.320 0.000 0.000 0.217 71 A C 0.946 178.513 177.584 -0.027 0.000 1.220 71 A CA 2.014 54.042 52.037 -0.016 0.000 0.645 71 A CB -1.119 17.877 19.000 -0.007 0.000 0.842 71 A HN 0.868 nan 8.150 nan 0.000 0.451 72 D N -0.485 119.899 120.400 -0.027 0.000 2.741 72 D HA 0.259 4.899 4.640 0.000 0.000 0.233 72 D C -0.240 176.031 176.300 -0.049 0.000 1.160 72 D CA 0.004 53.983 54.000 -0.035 0.000 1.003 72 D CB 0.073 40.864 40.800 -0.016 0.000 1.064 72 D HN 0.559 nan 8.370 nan 0.000 0.503 73 E N 1.293 121.448 120.200 -0.074 0.000 3.935 73 E HA 0.116 4.466 4.350 0.000 0.000 0.226 73 E C -0.529 175.988 176.600 -0.138 0.000 1.220 73 E CA -0.680 55.674 56.400 -0.076 0.000 1.226 73 E CB 0.300 29.972 29.700 -0.047 0.000 1.237 73 E HN -0.025 nan 8.360 nan 0.000 0.417 74 K N -0.304 119.944 120.400 -0.254 0.000 2.185 74 K HA 0.203 4.523 4.320 0.000 0.000 0.245 74 K C 0.191 176.573 176.600 -0.365 0.000 1.035 74 K CA 0.224 56.243 56.287 -0.447 0.000 0.847 74 K CB 0.541 32.441 32.500 -1.000 0.000 1.056 74 K HN 0.226 nan 8.250 nan 0.000 0.518 75 V N -3.460 116.211 119.914 -0.405 0.000 3.230 75 V HA 0.570 4.690 4.120 0.000 0.000 0.302 75 V C -1.165 174.775 176.094 -0.257 0.000 1.421 75 V CA -1.143 60.976 62.300 -0.302 0.000 1.065 75 V CB 1.638 33.238 31.823 -0.372 0.000 1.097 75 V HN 0.562 nan 8.190 nan 0.000 0.460 76 I N 1.792 122.178 120.570 -0.307 0.000 2.410 76 I HA 0.473 4.643 4.170 0.000 0.000 0.286 76 I C -0.652 175.335 176.117 -0.216 0.000 1.009 76 I CA -0.434 60.713 61.300 -0.255 0.000 1.111 76 I CB 1.710 39.442 38.000 -0.447 0.000 1.262 76 I HN 0.474 nan 8.210 nan 0.000 0.443 77 L N 6.698 127.815 121.223 -0.178 0.000 2.375 77 L HA 0.541 4.882 4.340 0.000 0.000 0.271 77 L C -0.526 176.223 176.870 -0.201 0.000 1.107 77 L CA -0.684 54.038 54.840 -0.197 0.000 0.806 77 L CB 1.526 43.469 42.059 -0.192 0.000 1.146 77 L HN 0.287 nan 8.230 nan 0.000 0.447 78 V N 1.721 121.493 119.914 -0.236 0.000 2.509 78 V HA 0.482 4.602 4.120 0.000 0.000 0.289 78 V C 0.186 176.164 176.094 -0.193 0.000 1.026 78 V CA -0.567 61.590 62.300 -0.239 0.000 0.872 78 V CB 1.479 33.133 31.823 -0.281 0.000 1.017 78 V HN 0.861 nan 8.190 nan 0.000 0.436 79 G N 2.069 110.760 108.800 -0.182 0.000 2.379 79 G HA2 0.580 4.540 3.960 0.000 0.000 0.327 79 G HA3 0.580 4.540 3.960 0.000 0.000 0.327 79 G C -1.097 173.885 174.900 0.137 0.000 1.145 79 G CA -0.338 44.746 45.100 -0.025 0.000 0.905 79 G HN 0.726 nan 8.290 nan 0.000 0.466 80 H N 1.982 121.144 119.070 0.154 0.000 2.489 80 H HA 0.494 5.050 4.556 0.000 0.000 0.343 80 H C 0.802 176.193 175.328 0.105 0.000 1.086 80 H CA 0.376 56.470 56.048 0.076 0.000 1.198 80 H CB 1.930 31.677 29.762 -0.024 0.000 1.490 80 H HN 0.761 nan 8.280 nan 0.000 0.504 81 S N 2.692 118.137 115.700 -0.426 0.000 4.137 81 S HA -0.358 4.113 4.470 0.000 0.000 0.550 81 S C 1.530 176.322 174.600 0.321 0.000 1.887 81 S CA 1.800 59.945 58.200 -0.092 0.000 4.230 81 S CB -1.225 61.950 63.200 -0.041 0.000 0.378 81 S HN 0.653 nan 8.310 nan 0.000 0.490 82 L N 3.092 124.601 121.223 0.477 0.000 2.362 82 L HA 0.248 4.588 4.340 0.000 0.000 0.219 82 L C 2.278 179.402 176.870 0.424 0.000 1.134 82 L CA 2.523 57.682 54.840 0.533 0.000 0.807 82 L CB -1.264 41.101 42.059 0.511 0.000 0.927 82 L HN 0.660 nan 8.230 nan 0.000 0.447 83 G N -0.572 108.423 108.800 0.326 0.000 2.470 83 G HA2 -0.081 3.879 3.960 0.000 0.000 0.220 83 G HA3 -0.081 3.879 3.960 0.000 0.000 0.220 83 G C 1.001 176.019 174.900 0.196 0.000 1.121 83 G CA 0.389 45.609 45.100 0.200 0.000 0.766 83 G HN 0.635 nan 8.290 nan 0.000 0.553 87 L N 1.818 123.099 121.223 0.096 0.000 1.990 87 L HA 0.000 4.340 4.340 0.000 0.000 0.213 87 L C 2.533 179.538 176.870 0.225 0.000 1.072 87 L CA 2.430 57.316 54.840 0.077 0.000 0.755 87 L CB -1.118 40.897 42.059 -0.074 0.000 0.889 87 L HN 0.410 nan 8.230 nan 0.000 0.432 88 G N -1.103 107.881 108.800 0.306 0.000 2.469 88 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 88 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 88 G C 1.631 176.814 174.900 0.471 0.000 1.136 88 G CA 0.845 46.166 45.100 0.368 0.000 0.759 88 G HN 0.288 nan 8.290 nan 0.000 0.562 89 L N 0.989 122.439 121.223 0.378 0.000 2.093 89 L HA 0.350 4.691 4.340 0.000 0.000 0.208 89 L C 2.221 179.218 176.870 0.212 0.000 1.085 89 L CA 0.813 55.803 54.840 0.249 0.000 0.755 89 L CB -0.826 41.294 42.059 0.101 0.000 0.904 89 L HN 0.290 nan 8.230 nan 0.000 0.435 93 K N -0.832 119.566 120.400 -0.004 0.000 2.186 93 K HA 0.116 4.436 4.320 0.000 0.000 0.202 93 K C 0.017 176.300 176.600 -0.528 0.000 1.052 93 K CA 1.115 57.222 56.287 -0.300 0.000 0.965 93 K CB 0.161 32.417 32.500 -0.408 0.000 0.746 93 K HN 0.130 nan 8.250 nan 0.000 0.457 94 Y N 0.121 120.450 120.300 0.048 0.000 2.577 94 Y HA 0.260 4.811 4.550 0.000 0.000 0.307 94 Y C -2.079 173.824 175.900 0.004 0.000 0.940 94 Y CA -2.175 55.934 58.100 0.015 0.000 1.132 94 Y CB 1.036 39.493 38.460 -0.004 0.000 1.184 94 Y HN 0.113 nan 8.280 nan 0.000 0.611 95 P HA -0.266 nan 4.420 nan 0.000 0.217 95 P C 1.144 178.465 177.300 0.036 0.000 1.148 95 P CA 1.622 64.762 63.100 0.066 0.000 0.828 95 P CB 0.374 32.106 31.700 0.053 0.000 0.783 96 Q N 0.338 120.163 119.800 0.041 0.000 2.482 96 Q HA -0.031 4.309 4.340 0.000 0.000 0.209 96 Q C 0.845 176.826 176.000 -0.031 0.000 0.961 96 Q CA 0.889 56.698 55.803 0.010 0.000 0.945 96 Q CB -0.284 28.465 28.738 0.019 0.000 1.012 96 Q HN 0.312 nan 8.270 nan 0.000 0.515 97 K N 0.631 121.012 120.400 -0.032 0.000 2.506 97 K HA 0.414 4.734 4.320 0.000 0.000 0.204 97 K C -0.344 176.139 176.600 -0.196 0.000 1.045 97 K CA -0.129 56.086 56.287 -0.121 0.000 1.074 97 K CB 1.019 33.472 32.500 -0.078 0.000 0.842 97 K HN 0.125 nan 8.250 nan 0.000 0.514 98 I N 0.487 120.966 120.570 -0.152 0.000 2.418 98 I HA 0.219 4.390 4.170 0.000 0.000 0.287 98 I C 0.535 176.600 176.117 -0.087 0.000 1.008 98 I CA -0.817 60.399 61.300 -0.140 0.000 1.104 98 I CB 1.228 39.194 38.000 -0.057 0.000 1.264 98 I HN 0.027 nan 8.210 nan 0.000 0.438 99 Y N 4.556 124.799 120.300 -0.095 0.000 2.314 99 Y HA 0.232 4.782 4.550 0.000 0.000 0.293 99 Y C 1.191 177.046 175.900 -0.075 0.000 1.129 99 Y CA 0.267 58.316 58.100 -0.086 0.000 1.201 99 Y CB 0.382 38.772 38.460 -0.118 0.000 0.999 99 Y HN 0.711 nan 8.280 nan 0.000 0.541 100 A N -0.608 122.259 122.820 0.078 0.000 2.596 100 A HA 0.616 4.936 4.320 0.000 0.000 0.305 100 A C -1.597 175.976 177.584 -0.019 0.000 1.032 100 A CA -0.394 51.660 52.037 0.028 0.000 0.776 100 A CB -0.249 18.766 19.000 0.025 0.000 1.253 100 A HN 0.095 nan 8.150 nan 0.000 0.402 101 A N 1.557 124.368 122.820 -0.015 0.000 2.269 101 A HA 0.607 4.927 4.320 0.000 0.000 0.302 101 A C -0.148 177.335 177.584 -0.169 0.000 1.266 101 A CA -0.314 51.640 52.037 -0.139 0.000 0.894 101 A CB 0.083 19.003 19.000 -0.134 0.000 1.147 101 A HN 1.551 nan 8.150 nan 0.000 0.537 102 V N 3.677 123.449 119.914 -0.237 0.000 2.406 102 V HA 0.249 4.369 4.120 0.000 0.000 0.272 102 V C -0.724 175.169 176.094 -0.336 0.000 1.043 102 V CA 0.076 62.287 62.300 -0.150 0.000 0.915 102 V CB 0.066 31.841 31.823 -0.080 0.000 0.988 102 V HN 0.653 nan 8.190 nan 0.000 0.466 103 F N 5.743 125.617 119.950 -0.127 0.000 2.334 103 F HA 0.479 5.006 4.527 0.000 0.000 0.367 103 F C -0.075 175.384 175.800 -0.569 0.000 1.115 103 F CA -0.655 57.183 58.000 -0.271 0.000 1.116 103 F CB 1.286 40.154 39.000 -0.219 0.000 1.230 103 F HN 0.303 nan 8.300 nan 0.000 0.484 104 L N 4.497 125.596 121.223 -0.207 0.000 2.264 104 L HA 0.671 5.011 4.340 0.000 0.000 0.287 104 L C 0.634 177.373 176.870 -0.219 0.000 1.039 104 L CA -0.502 54.222 54.840 -0.192 0.000 0.829 104 L CB 0.397 42.473 42.059 0.029 0.000 1.211 104 L HN 0.772 nan 8.230 nan 0.000 0.427 105 A N 3.790 126.438 122.820 -0.286 0.000 2.462 105 A HA 0.079 4.399 4.320 0.000 0.000 0.294 105 A C 0.530 178.011 177.584 -0.171 0.000 1.461 105 A CA 1.193 53.156 52.037 -0.124 0.000 0.765 105 A CB -1.969 16.973 19.000 -0.096 0.000 1.071 105 A HN 1.548 nan 8.150 nan 0.000 0.401 106 A N -0.607 122.158 122.820 -0.092 0.000 2.387 106 A HA 0.956 5.276 4.320 0.000 0.000 0.298 106 A C -0.129 177.511 177.584 0.093 0.000 1.165 106 A CA -0.711 51.332 52.037 0.010 0.000 0.814 106 A CB 0.681 19.776 19.000 0.157 0.000 1.357 106 A HN 0.816 nan 8.150 nan 0.000 0.443 110 D N -1.733 118.719 120.400 0.085 0.000 2.552 110 D HA 0.413 5.054 4.640 0.000 0.000 0.239 110 D C -0.500 175.914 176.300 0.191 0.000 1.139 110 D CA -0.589 53.530 54.000 0.199 0.000 0.914 110 D CB 1.080 42.018 40.800 0.229 0.000 1.461 110 D HN 0.290 nan 8.370 nan 0.000 0.462 111 S N -0.257 115.603 115.700 0.267 0.000 2.577 111 S HA 0.438 4.908 4.470 0.000 0.000 0.239 111 S C 0.469 175.132 174.600 0.105 0.000 1.236 111 S CA -0.495 57.856 58.200 0.252 0.000 1.233 111 S CB -0.334 63.091 63.200 0.375 0.000 0.908 111 S HN 0.382 nan 8.310 nan 0.000 0.493 112 V N -0.475 119.449 119.914 0.016 0.000 3.261 112 V HA 0.210 4.330 4.120 0.000 0.000 0.212 112 V C 0.644 176.563 176.094 -0.292 0.000 1.381 112 V CA 0.273 62.467 62.300 -0.177 0.000 1.322 112 V CB -0.350 31.282 31.823 -0.319 0.000 1.188 112 V HN 0.574 nan 8.190 nan 0.000 0.520 113 H N 0.776 119.753 119.070 -0.154 0.000 2.497 113 H HA 0.395 4.952 4.556 0.000 0.000 0.348 113 H C -0.304 175.020 175.328 -0.006 0.000 1.335 113 H CA -0.583 55.328 56.048 -0.229 0.000 1.395 113 H CB 0.394 29.667 29.762 -0.814 0.000 1.658 113 H HN 0.198 nan 8.280 nan 0.000 0.613 114 N N -0.583 118.241 118.700 0.206 0.000 2.344 114 N HA -0.079 4.661 4.740 0.000 0.000 0.236 114 N C 1.060 176.731 175.510 0.267 0.000 1.279 114 N CA 0.280 53.436 53.050 0.176 0.000 0.882 114 N CB 0.437 39.027 38.487 0.172 0.000 1.110 114 N HN 0.368 nan 8.380 nan 0.000 0.436 115 S N -0.371 115.429 115.700 0.167 0.000 2.419 115 S HA -0.150 4.320 4.470 0.000 0.000 0.233 115 S C 1.697 176.518 174.600 0.367 0.000 1.016 115 S CA 1.309 59.682 58.200 0.289 0.000 0.974 115 S CB -0.272 62.906 63.200 -0.036 0.000 0.786 115 S HN 0.748 nan 8.310 nan 0.000 0.492 116 S N 0.778 116.636 115.700 0.263 0.000 2.528 116 S HA 0.075 4.545 4.470 0.000 0.000 0.219 116 S C 1.348 176.109 174.600 0.268 0.000 0.985 116 S CA -0.162 58.178 58.200 0.233 0.000 0.914 116 S CB -0.623 62.667 63.200 0.150 0.000 0.776 116 S HN 0.349 nan 8.310 nan 0.000 0.526 117 F N 4.359 124.422 119.950 0.188 0.000 2.132 117 F HA -0.360 4.167 4.527 0.000 0.000 0.294 117 F C 2.330 178.273 175.800 0.238 0.000 1.157 117 F CA 2.656 60.767 58.000 0.186 0.000 1.258 117 F CB -1.213 37.917 39.000 0.216 0.000 0.927 117 F HN 0.184 nan 8.300 nan 0.000 0.535 118 V N -0.563 119.450 119.914 0.166 0.000 2.546 118 V HA -0.275 3.845 4.120 0.000 0.000 0.254 118 V C 2.304 178.596 176.094 0.331 0.000 1.076 118 V CA 2.130 64.568 62.300 0.230 0.000 1.087 118 V CB -1.319 30.797 31.823 0.488 0.000 0.674 118 V HN 0.574 nan 8.190 nan 0.000 0.470 119 L N -0.296 121.036 121.223 0.182 0.000 2.095 119 L HA -0.043 4.297 4.340 0.000 0.000 0.204 119 L C 2.890 179.793 176.870 0.055 0.000 1.080 119 L CA 1.839 56.701 54.840 0.038 0.000 0.759 119 L CB -0.616 41.392 42.059 -0.086 0.000 0.914 119 L HN 0.314 nan 8.230 nan 0.000 0.439 120 E N -0.272 119.936 120.200 0.012 0.000 2.110 120 E HA -0.218 4.132 4.350 0.000 0.000 0.193 120 E C 2.219 178.755 176.600 -0.108 0.000 0.988 120 E CA 0.783 57.165 56.400 -0.030 0.000 0.804 120 E CB 0.046 29.743 29.700 -0.005 0.000 0.745 120 E HN 0.432 nan 8.360 nan 0.000 0.458 121 Q N -0.412 119.266 119.800 -0.202 0.000 2.226 121 Q HA -0.183 4.158 4.340 0.000 0.000 0.204 121 Q C 1.804 177.633 176.000 -0.285 0.000 0.975 121 Q CA 1.074 56.679 55.803 -0.330 0.000 0.866 121 Q CB -0.209 28.158 28.738 -0.618 0.000 0.915 121 Q HN 0.452 nan 8.270 nan 0.000 0.440 122 Y N 1.414 121.486 120.300 -0.379 0.000 2.269 122 Y HA -0.051 4.499 4.550 0.000 0.000 0.294 122 Y C 1.498 177.215 175.900 -0.306 0.000 1.120 122 Y CA 1.189 58.891 58.100 -0.663 0.000 1.159 122 Y CB -0.140 38.027 38.460 -0.490 0.000 1.024 122 Y HN 0.070 nan 8.280 nan 0.000 0.532 123 N N 0.454 119.055 118.700 -0.165 0.000 2.520 123 N HA -0.115 4.625 4.740 0.000 0.000 0.185 123 N C 1.610 177.004 175.510 -0.193 0.000 1.068 123 N CA 1.098 54.065 53.050 -0.139 0.000 0.911 123 N CB -0.060 38.419 38.487 -0.012 0.000 0.961 123 N HN 0.575 nan 8.380 nan 0.000 0.446 124 E N 0.245 120.306 120.200 -0.231 0.000 2.094 124 E HA 0.074 4.425 4.350 0.000 0.000 0.193 124 E C 1.490 177.958 176.600 -0.220 0.000 0.950 124 E CA 0.243 56.530 56.400 -0.188 0.000 0.842 124 E CB 0.227 29.830 29.700 -0.163 0.000 0.816 124 E HN 0.142 nan 8.360 nan 0.000 0.465 125 R N 0.165 120.493 120.500 -0.287 0.000 2.152 125 R HA 0.017 4.357 4.340 0.000 0.000 0.232 125 R C 0.539 176.672 176.300 -0.278 0.000 1.117 125 R CA 0.983 56.929 56.100 -0.256 0.000 0.981 125 R CB -0.042 30.105 30.300 -0.256 0.000 0.870 125 R HN -0.004 nan 8.270 nan 0.000 0.451 126 T N 3.229 117.526 114.554 -0.430 0.000 2.806 126 T HA 0.247 4.597 4.350 0.000 0.000 0.290 126 T C -2.203 172.333 174.700 -0.274 0.000 0.966 126 T CA -1.470 60.372 62.100 -0.430 0.000 1.060 126 T CB 1.670 70.054 68.868 -0.807 0.000 0.927 126 T HN 0.027 nan 8.240 nan 0.000 0.485 127 P HA 0.234 nan 4.420 nan 0.000 0.273 127 P C 0.459 177.751 177.300 -0.012 0.000 1.250 127 P CA -0.408 62.643 63.100 -0.080 0.000 0.793 127 P CB 0.723 32.387 31.700 -0.059 0.000 1.011 128 A N 1.158 124.013 122.820 0.058 0.000 2.014 128 A HA -0.148 4.172 4.320 0.000 0.000 0.218 128 A C 1.929 179.646 177.584 0.222 0.000 1.163 128 A CA 1.343 53.490 52.037 0.183 0.000 0.652 128 A CB -1.008 18.055 19.000 0.105 0.000 0.808 128 A HN 0.554 nan 8.150 nan 0.000 0.449 129 E N 0.544 120.812 120.200 0.114 0.000 2.118 129 E HA -0.182 4.168 4.350 0.000 0.000 0.195 129 E C 1.827 178.506 176.600 0.132 0.000 0.992 129 E CA 0.997 57.465 56.400 0.114 0.000 0.804 129 E CB -0.385 29.351 29.700 0.061 0.000 0.741 129 E HN 0.585 nan 8.360 nan 0.000 0.458 130 N N -0.182 118.547 118.700 0.047 0.000 2.133 130 N HA -0.206 4.534 4.740 0.000 0.000 0.193 130 N C 1.098 176.700 175.510 0.153 0.000 1.012 130 N CA 1.366 54.406 53.050 -0.017 0.000 0.871 130 N CB -0.194 38.158 38.487 -0.225 0.000 1.011 130 N HN 0.338 nan 8.380 nan 0.000 0.435 131 W N 1.551 123.020 121.300 0.282 0.000 2.595 131 W HA 0.173 4.833 4.660 0.000 0.000 0.257 131 W C 1.643 178.305 176.519 0.239 0.000 1.267 131 W CA -0.288 57.182 57.345 0.208 0.000 1.300 131 W CB -0.218 29.335 29.460 0.156 0.000 1.120 131 W HN -0.006 nan 8.180 nan 0.000 0.618 132 L N -0.061 121.398 121.223 0.395 0.000 4.990 132 L HA -0.428 3.912 4.340 0.000 0.000 0.053 132 L C 1.168 178.162 176.870 0.206 0.000 3.174 132 L CA 1.920 56.917 54.840 0.262 0.000 1.483 132 L CB -1.482 40.731 42.059 0.257 0.000 2.968 132 L HN 0.093 nan 8.230 nan 0.000 0.908 133 D N -0.346 120.155 120.400 0.167 0.000 2.587 133 D HA 0.139 4.779 4.640 0.000 0.000 0.233 133 D C 0.073 176.396 176.300 0.039 0.000 1.213 133 D CA 0.033 54.086 54.000 0.089 0.000 0.827 133 D CB -0.100 40.727 40.800 0.045 0.000 1.006 133 D HN 0.268 nan 8.370 nan 0.000 0.490 134 T N 1.099 115.677 114.554 0.039 0.000 2.761 134 T HA 0.151 4.501 4.350 0.000 0.000 0.296 134 T C 0.311 174.846 174.700 -0.275 0.000 0.934 134 T CA -0.415 61.586 62.100 -0.165 0.000 1.091 134 T CB 0.962 69.701 68.868 -0.215 0.000 0.896 134 T HN 0.122 nan 8.240 nan 0.000 0.515 135 Q N 2.504 122.116 119.800 -0.314 0.000 2.288 135 Q HA 0.351 4.692 4.340 0.000 0.000 0.258 135 Q C -0.986 174.728 176.000 -0.477 0.000 0.957 135 Q CA -0.007 55.655 55.803 -0.236 0.000 0.919 135 Q CB 0.623 29.311 28.738 -0.083 0.000 1.185 135 Q HN 0.543 nan 8.270 nan 0.000 0.408 136 F N 3.264 123.140 119.950 -0.124 0.000 2.427 136 F HA 0.438 4.965 4.527 0.000 0.000 0.348 136 F C -0.516 175.226 175.800 -0.097 0.000 1.125 136 F CA -0.568 57.337 58.000 -0.158 0.000 0.989 136 F CB 0.928 39.786 39.000 -0.237 0.000 1.165 136 F HN 0.266 nan 8.300 nan 0.000 0.442 137 L N 5.727 126.992 121.223 0.070 0.000 2.386 137 L HA 0.612 4.952 4.340 0.000 0.000 0.271 137 L C -2.565 174.376 176.870 0.119 0.000 0.993 137 L CA -2.147 52.730 54.840 0.061 0.000 0.819 137 L CB 2.601 44.668 42.059 0.012 0.000 1.294 137 L HN 0.287 nan 8.230 nan 0.000 0.414 138 P HA 0.198 nan 4.420 nan 0.000 0.282 138 P C -1.258 176.152 177.300 0.183 0.000 1.249 138 P CA -0.195 62.958 63.100 0.088 0.000 0.806 138 P CB 0.974 32.680 31.700 0.010 0.000 0.984 139 Y N -0.465 119.813 120.300 -0.036 0.000 2.810 139 Y HA 0.623 5.173 4.550 0.000 0.000 0.244 139 Y C 0.344 176.234 175.900 -0.016 0.000 1.092 139 Y CA -0.667 57.415 58.100 -0.030 0.000 1.130 139 Y CB -0.181 38.255 38.460 -0.039 0.000 1.219 139 Y HN 0.413 nan 8.280 nan 0.000 0.616 140 G N 0.927 109.610 108.800 -0.195 0.000 3.392 140 G HA2 0.673 4.634 3.960 0.000 0.000 0.185 140 G HA3 0.673 4.634 3.960 0.000 0.000 0.185 140 G C -0.720 174.128 174.900 -0.087 0.000 1.206 140 G CA -0.271 44.716 45.100 -0.188 0.000 0.776 140 G HN 0.624 nan 8.290 nan 0.000 0.697 141 S N -0.988 114.661 115.700 -0.084 0.000 2.643 141 S HA 0.576 5.046 4.470 0.000 0.000 0.270 141 S C -2.448 172.121 174.600 -0.051 0.000 1.166 141 S CA -0.477 57.693 58.200 -0.051 0.000 0.815 141 S CB 2.052 65.231 63.200 -0.035 0.000 1.139 141 S HN 0.331 nan 8.310 nan 0.000 0.472 142 P HA -0.091 nan 4.420 nan 0.000 0.220 142 P C 0.792 178.073 177.300 -0.032 0.000 1.148 142 P CA 1.540 64.619 63.100 -0.034 0.000 0.803 142 P CB -0.154 31.530 31.700 -0.026 0.000 0.782 143 E N -0.765 119.418 120.200 -0.028 0.000 2.340 143 E HA 0.044 4.394 4.350 0.000 0.000 0.194 143 E C 1.088 177.672 176.600 -0.027 0.000 0.996 143 E CA 0.393 56.779 56.400 -0.024 0.000 0.869 143 E CB -0.181 29.509 29.700 -0.018 0.000 0.835 143 E HN 0.018 nan 8.360 nan 0.000 0.493 144 E N 1.789 121.967 120.200 -0.038 0.000 3.651 144 E HA 0.182 4.532 4.350 0.000 0.000 0.220 144 E C -2.570 173.980 176.600 -0.084 0.000 1.222 144 E CA -2.303 54.069 56.400 -0.046 0.000 1.114 144 E CB 1.278 30.956 29.700 -0.038 0.000 1.278 144 E HN 0.156 nan 8.360 nan 0.000 0.412 145 P HA 0.099 nan 4.420 nan 0.000 0.267 145 P C -0.306 176.892 177.300 -0.169 0.000 1.209 145 P CA 0.043 63.077 63.100 -0.111 0.000 0.763 145 P CB 0.763 32.418 31.700 -0.075 0.000 0.816 146 L N 3.576 124.619 121.223 -0.300 0.000 2.457 146 L HA 0.320 4.660 4.340 0.000 0.000 0.266 146 L C 0.118 176.695 176.870 -0.489 0.000 0.979 146 L CA -0.203 54.312 54.840 -0.541 0.000 0.857 146 L CB 2.001 43.402 42.059 -1.098 0.000 1.213 146 L HN 0.221 nan 8.230 nan 0.000 0.418 147 T N 0.889 115.336 114.554 -0.179 0.000 2.824 147 T HA 0.498 4.849 4.350 0.000 0.000 0.280 147 T C 0.199 174.979 174.700 0.133 0.000 0.995 147 T CA -0.515 61.596 62.100 0.019 0.000 1.009 147 T CB 1.768 70.625 68.868 -0.019 0.000 0.955 147 T HN 0.644 nan 8.240 nan 0.000 0.452 151 F N 4.450 124.114 119.950 -0.477 0.000 2.602 151 F HA 0.444 4.971 4.527 0.000 0.000 0.385 151 F C 1.388 176.833 175.800 -0.592 0.000 1.063 151 F CA 0.510 58.285 58.000 -0.375 0.000 1.233 151 F CB -0.082 38.934 39.000 0.027 0.000 1.067 151 F HN 0.565 nan 8.300 nan 0.000 0.564 152 G N 3.991 112.732 108.800 -0.099 0.000 2.580 152 G HA2 0.349 4.309 3.960 0.000 0.000 0.278 152 G HA3 0.349 4.309 3.960 0.000 0.000 0.278 152 G C -1.713 173.168 174.900 -0.031 0.000 1.212 152 G CA -1.073 43.950 45.100 -0.128 0.000 0.939 152 G HN 0.424 nan 8.290 nan 0.000 0.513 153 P HA -0.041 nan 4.420 nan 0.000 0.219 153 P C 1.390 178.668 177.300 -0.036 0.000 1.150 153 P CA 0.910 63.986 63.100 -0.040 0.000 0.814 153 P CB 0.310 31.983 31.700 -0.045 0.000 0.787 154 K N -0.581 119.780 120.400 -0.064 0.000 2.057 154 K HA -0.086 4.234 4.320 0.000 0.000 0.206 154 K C 2.086 178.616 176.600 -0.117 0.000 1.050 154 K CA 0.969 57.123 56.287 -0.222 0.000 0.935 154 K CB -1.130 31.230 32.500 -0.233 0.000 0.715 154 K HN 0.178 nan 8.250 nan 0.000 0.439 155 F N 1.350 121.252 119.950 -0.080 0.000 2.325 155 F HA -0.111 4.416 4.527 0.000 0.000 0.299 155 F C 1.935 177.730 175.800 -0.009 0.000 1.090 155 F CA 0.548 58.540 58.000 -0.014 0.000 1.392 155 F CB -0.026 39.012 39.000 0.063 0.000 1.053 155 F HN -0.126 nan 8.300 nan 0.000 0.521 156 L N 0.260 121.579 121.223 0.159 0.000 2.072 156 L HA 0.050 4.390 4.340 0.000 0.000 0.205 156 L C 2.444 179.366 176.870 0.086 0.000 1.079 156 L CA 1.889 56.793 54.840 0.107 0.000 0.752 156 L CB -1.021 41.075 42.059 0.061 0.000 0.906 156 L HN 0.153 nan 8.230 nan 0.000 0.436 157 A N -2.380 120.492 122.820 0.086 0.000 2.072 157 A HA -0.092 4.228 4.320 0.000 0.000 0.216 157 A C 1.764 179.521 177.584 0.289 0.000 1.156 157 A CA 0.935 53.087 52.037 0.191 0.000 0.701 157 A CB -0.581 18.544 19.000 0.207 0.000 0.816 157 A HN 0.547 nan 8.150 nan 0.000 0.458 158 H N -0.690 118.330 119.070 -0.084 0.000 2.553 158 H HA 0.222 4.778 4.556 0.000 0.000 0.276 158 H C 1.457 176.660 175.328 -0.208 0.000 0.979 158 H CA 1.025 57.006 56.048 -0.112 0.000 1.268 158 H CB 0.432 30.145 29.762 -0.082 0.000 1.450 158 H HN 0.298 nan 8.280 nan 0.000 0.527 159 K N -0.160 120.079 120.400 -0.269 0.000 2.399 159 K HA 0.274 4.595 4.320 0.000 0.000 0.196 159 K C 1.527 177.862 176.600 -0.441 0.000 1.117 159 K CA 0.266 56.250 56.287 -0.504 0.000 0.965 159 K CB 1.017 32.851 32.500 -1.109 0.000 0.983 159 K HN 0.207 nan 8.250 nan 0.000 0.531 160 L N -1.021 120.018 121.223 -0.307 0.000 2.445 160 L HA 0.151 4.492 4.340 0.000 0.000 0.207 160 L C 0.833 177.701 176.870 -0.003 0.000 1.053 160 L CA 0.571 55.355 54.840 -0.092 0.000 0.841 160 L CB 0.065 42.171 42.059 0.078 0.000 1.074 160 L HN -0.029 nan 8.230 nan 0.000 0.479 161 Y N 0.981 121.260 120.300 -0.035 0.000 2.681 161 Y HA 0.088 4.638 4.550 0.000 0.000 0.267 161 Y C 1.978 177.869 175.900 -0.015 0.000 1.166 161 Y CA -0.908 57.196 58.100 0.006 0.000 1.209 161 Y CB -0.080 38.410 38.460 0.050 0.000 1.161 161 Y HN 0.184 nan 8.280 nan 0.000 0.534 162 Q N 0.377 120.212 119.800 0.058 0.000 2.439 162 Q HA -0.103 4.238 4.340 0.000 0.000 0.211 162 Q C 0.633 176.628 176.000 -0.008 0.000 0.978 162 Q CA 1.653 57.454 55.803 -0.003 0.000 0.897 162 Q CB -0.198 28.499 28.738 -0.068 0.000 0.956 162 Q HN 0.601 nan 8.270 nan 0.000 0.483 163 L N -0.286 120.936 121.223 -0.002 0.000 2.766 163 L HA 0.271 4.611 4.340 0.000 0.000 0.242 163 L C 0.442 177.317 176.870 0.008 0.000 1.136 163 L CA -0.516 54.318 54.840 -0.010 0.000 0.933 163 L CB 0.717 42.758 42.059 -0.029 0.000 1.241 163 L HN 0.062 nan 8.230 nan 0.000 0.522 164 C N 0.177 119.504 119.300 0.045 0.000 2.403 164 C HA 0.423 4.884 4.460 0.000 0.000 0.361 164 C C 1.409 176.459 174.990 0.100 0.000 1.274 164 C CA -0.844 58.221 59.018 0.079 0.000 2.433 164 C CB 1.324 29.157 27.740 0.155 0.000 2.323 164 C HN 0.499 nan 8.230 nan 0.000 0.614 165 S N 2.226 117.986 115.700 0.101 0.000 2.624 165 S HA 0.229 4.699 4.470 0.000 0.000 0.263 165 S C -1.385 173.271 174.600 0.092 0.000 1.287 165 S CA -0.530 57.719 58.200 0.082 0.000 0.990 165 S CB 0.428 63.672 63.200 0.073 0.000 0.950 165 S HN 0.704 nan 8.310 nan 0.000 0.561 166 P HA -0.068 nan 4.420 nan 0.000 0.218 166 P C 0.826 178.152 177.300 0.044 0.000 1.149 166 P CA 1.153 64.280 63.100 0.045 0.000 0.817 166 P CB 0.011 31.729 31.700 0.029 0.000 0.785 167 E N 0.396 120.631 120.200 0.057 0.000 2.058 167 E HA -0.169 4.181 4.350 0.000 0.000 0.194 167 E C 1.921 178.570 176.600 0.083 0.000 0.997 167 E CA 1.351 57.786 56.400 0.058 0.000 0.801 167 E CB -0.938 28.806 29.700 0.074 0.000 0.746 167 E HN 0.236 nan 8.360 nan 0.000 0.450 168 D N -0.159 120.328 120.400 0.146 0.000 2.104 168 D HA -0.144 4.496 4.640 0.000 0.000 0.194 168 D C 1.901 178.272 176.300 0.119 0.000 0.994 168 D CA 0.655 54.800 54.000 0.241 0.000 0.830 168 D CB -0.252 40.760 40.800 0.353 0.000 0.959 168 D HN 0.066 nan 8.370 nan 0.000 0.452 169 L N 0.902 122.141 121.223 0.027 0.000 2.046 169 L HA -0.076 4.264 4.340 0.000 0.000 0.208 169 L C 2.163 178.944 176.870 -0.150 0.000 1.077 169 L CA 1.706 56.441 54.840 -0.175 0.000 0.747 169 L CB -0.814 41.194 42.059 -0.084 0.000 0.896 169 L HN -0.025 nan 8.230 nan 0.000 0.432 170 A N -0.877 121.900 122.820 -0.070 0.000 1.940 170 A HA -0.228 4.093 4.320 0.000 0.000 0.219 170 A C 2.245 179.758 177.584 -0.118 0.000 1.176 170 A CA 1.995 53.985 52.037 -0.078 0.000 0.631 170 A CB -0.943 18.029 19.000 -0.046 0.000 0.814 170 A HN 0.471 nan 8.150 nan 0.000 0.446 171 L N -0.589 120.572 121.223 -0.103 0.000 2.093 171 L HA 0.014 4.354 4.340 0.000 0.000 0.208 171 L C 2.655 179.332 176.870 -0.321 0.000 1.085 171 L CA 2.000 56.731 54.840 -0.183 0.000 0.755 171 L CB -0.658 41.358 42.059 -0.072 0.000 0.904 171 L HN 0.330 nan 8.230 nan 0.000 0.435 172 A N -1.428 121.258 122.820 -0.224 0.000 1.855 172 A HA -0.168 4.152 4.320 0.000 0.000 0.215 172 A C 2.361 179.806 177.584 -0.232 0.000 1.191 172 A CA 1.804 53.699 52.037 -0.236 0.000 0.613 172 A CB -1.063 17.752 19.000 -0.309 0.000 0.829 172 A HN 0.474 nan 8.150 nan 0.000 0.442 173 S N 0.453 116.035 115.700 -0.196 0.000 2.380 173 S HA -0.203 4.267 4.470 0.000 0.000 0.229 173 S C 2.148 176.685 174.600 -0.106 0.000 1.043 173 S CA 1.991 60.117 58.200 -0.123 0.000 1.038 173 S CB -0.446 62.692 63.200 -0.104 0.000 0.872 173 S HN 0.906 nan 8.310 nan 0.000 0.456 174 S N -0.142 115.457 115.700 -0.168 0.000 2.593 174 S HA 0.278 4.748 4.470 0.000 0.000 0.217 174 S C 1.262 175.722 174.600 -0.234 0.000 0.966 174 S CA 0.054 58.152 58.200 -0.169 0.000 0.914 174 S CB -0.108 62.987 63.200 -0.174 0.000 0.776 174 S HN 0.429 nan 8.310 nan 0.000 0.523 175 L N 1.114 122.141 121.223 -0.326 0.000 2.766 175 L HA 0.336 4.676 4.340 0.000 0.000 0.241 175 L C 0.472 177.256 176.870 -0.142 0.000 1.080 175 L CA -0.102 54.489 54.840 -0.414 0.000 0.909 175 L CB 0.514 41.920 42.059 -1.088 0.000 1.277 175 L HN 0.286 nan 8.230 nan 0.000 0.510 176 V N 0.136 120.038 119.914 -0.020 0.000 2.720 176 V HA 0.077 4.197 4.120 0.000 0.000 0.307 176 V C 0.022 176.328 176.094 0.353 0.000 1.071 176 V CA -0.116 62.315 62.300 0.217 0.000 1.199 176 V CB 0.033 32.007 31.823 0.252 0.000 0.900 176 V HN 0.275 nan 8.190 nan 0.000 0.494 177 R N 4.724 125.400 120.500 0.294 0.000 2.807 177 R HA 0.558 4.899 4.340 0.000 0.000 0.276 177 R C -2.754 173.534 176.300 -0.020 0.000 0.979 177 R CA -2.182 53.909 56.100 -0.015 0.000 0.928 177 R CB 2.544 32.837 30.300 -0.011 0.000 1.191 177 R HN 0.596 nan 8.270 nan 0.000 0.471 178 P HA 0.014 nan 4.420 nan 0.000 0.276 178 P C -0.622 176.569 177.300 -0.181 0.000 1.264 178 P CA 0.329 63.272 63.100 -0.262 0.000 0.769 178 P CB 1.633 33.042 31.700 -0.485 0.000 0.840 179 S N 2.975 118.574 115.700 -0.168 0.000 3.339 179 S HA 0.700 5.170 4.470 0.000 0.000 0.221 179 S C -0.121 174.262 174.600 -0.361 0.000 1.059 179 S CA -0.218 57.840 58.200 -0.236 0.000 1.365 179 S CB 0.502 63.618 63.200 -0.140 0.000 1.065 179 S HN 0.614 nan 8.310 nan 0.000 0.618 180 S N -1.388 114.055 115.700 -0.428 0.000 2.622 180 S HA 0.352 4.822 4.470 0.000 0.000 0.275 180 S C -0.590 173.778 174.600 -0.387 0.000 1.112 180 S CA -0.618 57.267 58.200 -0.525 0.000 0.837 180 S CB 0.091 62.712 63.200 -0.965 0.000 1.082 180 S HN 0.545 nan 8.310 nan 0.000 0.456 181 L N 2.476 123.567 121.223 -0.220 0.000 2.554 181 L HA 0.415 4.755 4.340 0.000 0.000 0.225 181 L C 0.115 177.070 176.870 0.142 0.000 1.104 181 L CA 0.134 54.972 54.840 -0.003 0.000 0.866 181 L CB -0.474 41.583 42.059 -0.003 0.000 1.047 181 L HN 0.769 nan 8.230 nan 0.000 0.468 185 D N 1.332 121.808 120.400 0.127 0.000 2.158 185 D HA -0.139 4.501 4.640 0.000 0.000 0.197 185 D C 1.677 178.028 176.300 0.085 0.000 0.995 185 D CA 1.461 55.544 54.000 0.138 0.000 0.846 185 D CB 0.063 41.013 40.800 0.250 0.000 0.941 185 D HN 0.198 nan 8.370 nan 0.000 0.456 186 L N 0.029 121.330 121.223 0.130 0.000 2.131 186 L HA -0.068 4.272 4.340 0.000 0.000 0.206 186 L C 2.652 179.532 176.870 0.016 0.000 1.087 186 L CA 1.052 55.943 54.840 0.086 0.000 0.767 186 L CB -0.538 41.637 42.059 0.193 0.000 0.917 186 L HN 0.158 nan 8.230 nan 0.000 0.441 187 S N -0.120 115.603 115.700 0.038 0.000 2.399 187 S HA -0.172 4.298 4.470 0.000 0.000 0.231 187 S C 1.402 175.995 174.600 -0.012 0.000 1.022 187 S CA 0.863 59.081 58.200 0.029 0.000 0.983 187 S CB -0.232 62.987 63.200 0.031 0.000 0.803 187 S HN 0.382 nan 8.310 nan 0.000 0.480 188 K N 1.484 121.858 120.400 -0.043 0.000 2.981 188 K HA 0.658 4.979 4.320 0.000 0.000 0.213 188 K C -0.372 176.143 176.600 -0.141 0.000 1.154 188 K CA -0.025 56.221 56.287 -0.068 0.000 1.111 188 K CB 1.045 33.520 32.500 -0.042 0.000 0.975 188 K HN 0.434 nan 8.250 nan 0.000 0.462 189 A N 0.774 123.455 122.820 -0.231 0.000 2.594 189 A HA 0.698 5.018 4.320 0.000 0.000 0.291 189 A C -1.612 175.667 177.584 -0.508 0.000 1.105 189 A CA -0.749 51.018 52.037 -0.449 0.000 0.694 189 A CB 1.543 20.082 19.000 -0.768 0.000 1.291 189 A HN 0.072 nan 8.150 nan 0.000 0.410 190 K N 0.693 120.731 120.400 -0.603 0.000 2.675 190 K HA 0.538 4.858 4.320 0.000 0.000 0.224 190 K C -1.533 174.759 176.600 -0.513 0.000 1.003 190 K CA -0.131 55.880 56.287 -0.459 0.000 1.034 190 K CB 0.141 32.503 32.500 -0.231 0.000 1.218 190 K HN 0.577 nan 8.250 nan 0.000 0.507 191 Y N 2.141 122.015 120.300 -0.711 0.000 2.462 191 Y HA 0.333 4.883 4.550 0.000 0.000 0.261 191 Y C -0.342 175.094 175.900 -0.775 0.000 1.146 191 Y CA -0.494 57.112 58.100 -0.823 0.000 1.283 191 Y CB 0.206 38.053 38.460 -1.021 0.000 1.090 191 Y HN 0.242 nan 8.280 nan 0.000 0.526 192 F N -0.412 119.566 119.950 0.047 0.000 2.518 192 F HA 0.591 5.118 4.527 0.000 0.000 0.323 192 F C 0.144 175.987 175.800 0.072 0.000 1.129 192 F CA -1.881 56.112 58.000 -0.011 0.000 0.920 192 F CB 1.215 39.984 39.000 -0.386 0.000 1.160 192 F HN -0.278 nan 8.300 nan 0.000 0.440 193 T N -2.324 112.422 114.554 0.320 0.000 2.924 193 T HA 0.388 4.739 4.350 0.000 0.000 0.291 193 T C 0.176 175.031 174.700 0.258 0.000 1.045 193 T CA -0.643 61.589 62.100 0.219 0.000 1.015 193 T CB 2.029 70.973 68.868 0.127 0.000 1.103 193 T HN 0.419 nan 8.240 nan 0.000 0.496 194 D N 0.525 121.025 120.400 0.167 0.000 2.117 194 D HA -0.042 4.598 4.640 0.000 0.000 0.197 194 D C 1.750 178.108 176.300 0.097 0.000 0.987 194 D CA 1.333 55.411 54.000 0.131 0.000 0.829 194 D CB 0.046 40.890 40.800 0.073 0.000 0.961 194 D HN 0.743 nan 8.370 nan 0.000 0.460 195 E N 0.051 120.300 120.200 0.081 0.000 2.077 195 E HA -0.087 4.263 4.350 0.000 0.000 0.193 195 E C 1.990 178.631 176.600 0.067 0.000 0.989 195 E CA 0.964 57.398 56.400 0.058 0.000 0.800 195 E CB 0.098 29.825 29.700 0.044 0.000 0.746 195 E HN 0.231 nan 8.360 nan 0.000 0.452 196 R N -0.837 119.729 120.500 0.109 0.000 2.024 196 R HA 0.139 4.480 4.340 0.000 0.000 0.216 196 R C 2.259 178.653 176.300 0.157 0.000 1.259 196 R CA 0.675 56.847 56.100 0.119 0.000 1.001 196 R CB -0.732 29.642 30.300 0.124 0.000 0.881 196 R HN 0.144 nan 8.270 nan 0.000 0.459 197 F N 1.717 121.742 119.950 0.125 0.000 2.095 197 F HA -0.058 4.469 4.527 0.000 0.000 0.298 197 F C 1.993 177.858 175.800 0.108 0.000 1.104 197 F CA 1.901 59.991 58.000 0.150 0.000 1.232 197 F CB -0.719 38.426 39.000 0.240 0.000 0.987 197 F HN 0.098 nan 8.300 nan 0.000 0.475 198 G N -1.005 107.822 108.800 0.046 0.000 2.498 198 G HA2 -0.226 3.735 3.960 0.000 0.000 0.219 198 G HA3 -0.226 3.735 3.960 0.000 0.000 0.219 198 G C 1.585 176.422 174.900 -0.106 0.000 1.119 198 G CA 0.911 45.969 45.100 -0.070 0.000 0.766 198 G HN 0.532 nan 8.290 nan 0.000 0.552 199 S N -0.609 115.051 115.700 -0.067 0.000 2.562 199 S HA 0.245 4.715 4.470 0.000 0.000 0.221 199 S C 0.642 175.204 174.600 -0.064 0.000 0.975 199 S CA -0.264 57.908 58.200 -0.045 0.000 0.918 199 S CB 0.212 63.408 63.200 -0.008 0.000 0.772 199 S HN -0.033 nan 8.310 nan 0.000 0.531 200 V N 2.819 122.658 119.914 -0.124 0.000 2.498 200 V HA 0.331 4.451 4.120 0.000 0.000 0.279 200 V C 0.013 176.057 176.094 -0.084 0.000 1.048 200 V CA -0.839 61.403 62.300 -0.096 0.000 0.967 200 V CB 0.914 32.671 31.823 -0.111 0.000 0.988 200 V HN 0.249 nan 8.190 nan 0.000 0.473 201 K N 4.403 124.788 120.400 -0.025 0.000 2.485 201 K HA 0.274 4.595 4.320 0.000 0.000 0.277 201 K C -0.016 176.603 176.600 0.032 0.000 0.990 201 K CA 0.483 56.769 56.287 -0.002 0.000 0.994 201 K CB 0.207 32.717 32.500 0.015 0.000 0.906 201 K HN 0.543 nan 8.250 nan 0.000 0.488 202 R N 1.234 121.769 120.500 0.059 0.000 2.561 202 R HA 0.520 4.860 4.340 0.000 0.000 0.297 202 R C -1.256 175.145 176.300 0.169 0.000 0.969 202 R CA -0.898 55.306 56.100 0.174 0.000 0.879 202 R CB 1.739 32.133 30.300 0.157 0.000 1.178 202 R HN 0.254 nan 8.270 nan 0.000 0.445 203 V N 3.226 123.282 119.914 0.236 0.000 2.656 203 V HA 0.384 4.504 4.120 0.000 0.000 0.307 203 V C -1.283 174.985 176.094 0.289 0.000 1.051 203 V CA -0.931 61.482 62.300 0.188 0.000 0.893 203 V CB 1.894 33.776 31.823 0.099 0.000 0.999 203 V HN 0.627 nan 8.190 nan 0.000 0.426 204 Y N 4.348 124.723 120.300 0.126 0.000 2.393 204 Y HA 0.699 5.249 4.550 0.000 0.000 0.341 204 Y C -0.328 175.618 175.900 0.077 0.000 0.988 204 Y CA -0.857 57.322 58.100 0.132 0.000 1.078 204 Y CB 1.746 40.239 38.460 0.055 0.000 1.203 204 Y HN 0.533 nan 8.280 nan 0.000 0.453 205 I N 7.213 127.734 120.570 -0.081 0.000 2.405 205 I HA 0.286 4.456 4.170 0.000 0.000 0.280 205 I C -0.941 175.197 176.117 0.036 0.000 1.027 205 I CA -0.890 60.418 61.300 0.013 0.000 1.161 205 I CB 1.010 38.986 38.000 -0.040 0.000 1.300 205 I HN 0.263 nan 8.210 nan 0.000 0.463 206 V N 4.437 124.489 119.914 0.230 0.000 2.649 206 V HA 0.166 4.286 4.120 0.000 0.000 0.292 206 V C 0.165 176.327 176.094 0.113 0.000 1.055 206 V CA -0.496 61.956 62.300 0.253 0.000 1.023 206 V CB 1.364 33.327 31.823 0.233 0.000 0.992 206 V HN 0.747 nan 8.190 nan 0.000 0.480 207 C N 4.044 123.402 119.300 0.097 0.000 2.239 207 C HA 0.315 4.775 4.460 0.000 0.000 0.323 207 C C 2.066 177.085 174.990 0.048 0.000 1.205 207 C CA 0.092 59.140 59.018 0.049 0.000 1.584 207 C CB 0.087 27.847 27.740 0.032 0.000 2.201 207 C HN 1.125 nan 8.230 nan 0.000 0.475 208 T N -0.267 114.307 114.554 0.034 0.000 2.699 208 T HA -0.179 4.171 4.350 0.000 0.000 0.268 208 T C 0.987 175.696 174.700 0.016 0.000 1.036 208 T CA 1.712 63.827 62.100 0.026 0.000 1.147 208 T CB -0.084 68.793 68.868 0.015 0.000 0.862 208 T HN 0.703 nan 8.240 nan 0.000 0.446 209 E N 1.602 121.805 120.200 0.005 0.000 2.394 209 E HA 0.173 4.523 4.350 0.000 0.000 0.191 209 E C -0.159 176.433 176.600 -0.013 0.000 1.044 209 E CA -0.166 56.229 56.400 -0.008 0.000 0.939 209 E CB -0.171 29.519 29.700 -0.018 0.000 1.089 209 E HN 0.603 nan 8.360 nan 0.000 0.456 210 D N 1.332 121.736 120.400 0.006 0.000 2.371 210 D HA 0.022 4.662 4.640 0.000 0.000 0.256 210 D C 0.737 177.011 176.300 -0.043 0.000 1.193 210 D CA 0.254 54.258 54.000 0.006 0.000 0.881 210 D CB 0.827 41.663 40.800 0.060 0.000 1.143 210 D HN -0.063 nan 8.370 nan 0.000 0.473 211 K N 2.028 122.364 120.400 -0.107 0.000 2.348 211 K HA 0.098 4.418 4.320 0.000 0.000 0.194 211 K C 1.734 178.201 176.600 -0.221 0.000 1.052 211 K CA 0.100 56.297 56.287 -0.150 0.000 1.004 211 K CB 0.595 32.992 32.500 -0.171 0.000 0.873 211 K HN 0.420 nan 8.250 nan 0.000 0.523 212 G N 1.799 110.400 108.800 -0.332 0.000 2.454 212 G HA2 -0.074 3.886 3.960 0.000 0.000 0.214 212 G HA3 -0.074 3.886 3.960 0.000 0.000 0.214 212 G C 0.763 175.574 174.900 -0.147 0.000 1.217 212 G CA 0.359 45.234 45.100 -0.374 0.000 0.799 212 G HN 0.097 nan 8.290 nan 0.000 0.538 213 I N 3.482 123.946 120.570 -0.176 0.000 2.442 213 I HA 0.232 4.402 4.170 0.000 0.000 0.279 213 I C -2.193 173.964 176.117 0.066 0.000 1.081 213 I CA -2.071 59.217 61.300 -0.021 0.000 1.197 213 I CB 1.745 39.634 38.000 -0.184 0.000 1.394 213 I HN 0.039 nan 8.210 nan 0.000 0.488 214 P HA -0.132 nan 4.420 nan 0.000 0.261 214 P C 0.795 178.166 177.300 0.119 0.000 1.173 214 P CA 0.485 63.628 63.100 0.072 0.000 0.760 214 P CB 0.837 32.566 31.700 0.048 0.000 0.783 215 E N 2.564 122.812 120.200 0.080 0.000 2.197 215 E HA -0.319 4.032 4.350 0.000 0.000 0.205 215 E C 1.028 177.683 176.600 0.091 0.000 1.029 215 E CA 1.960 58.408 56.400 0.081 0.000 0.828 215 E CB 0.030 29.762 29.700 0.052 0.000 0.737 215 E HN 0.459 nan 8.360 nan 0.000 0.464 216 E N 0.230 120.492 120.200 0.104 0.000 2.013 216 E HA -0.203 4.147 4.350 0.000 0.000 0.202 216 E C 1.714 178.424 176.600 0.184 0.000 1.018 216 E CA 1.643 58.116 56.400 0.122 0.000 0.834 216 E CB -0.696 29.072 29.700 0.113 0.000 0.770 216 E HN 0.369 nan 8.360 nan 0.000 0.459 217 F N 1.782 121.783 119.950 0.086 0.000 2.192 217 F HA -0.257 4.270 4.527 0.000 0.000 0.301 217 F C 2.007 177.898 175.800 0.151 0.000 1.079 217 F CA 1.619 59.701 58.000 0.136 0.000 1.303 217 F CB -0.091 38.970 39.000 0.102 0.000 1.024 217 F HN 0.024 nan 8.300 nan 0.000 0.494 218 Q N -0.057 119.779 119.800 0.060 0.000 2.050 218 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 218 Q C 2.320 178.137 176.000 -0.306 0.000 0.980 218 Q CA 1.668 57.408 55.803 -0.105 0.000 0.840 218 Q CB -0.335 28.456 28.738 0.088 0.000 0.898 218 Q HN 0.456 nan 8.270 nan 0.000 0.424 219 R N -0.389 120.023 120.500 -0.147 0.000 2.120 219 R HA -0.162 4.179 4.340 0.000 0.000 0.234 219 R C 1.863 178.043 176.300 -0.199 0.000 1.123 219 R CA 1.171 57.168 56.100 -0.172 0.000 0.975 219 R CB -0.392 29.869 30.300 -0.065 0.000 0.866 219 R HN 0.390 nan 8.270 nan 0.000 0.446 220 W N 2.457 123.577 121.300 -0.301 0.000 2.363 220 W HA -0.191 4.469 4.660 0.000 0.000 0.296 220 W C 1.958 178.249 176.519 -0.380 0.000 1.212 220 W CA 1.406 58.571 57.345 -0.299 0.000 1.260 220 W CB 0.029 29.309 29.460 -0.301 0.000 1.131 220 W HN 0.074 nan 8.180 nan 0.000 0.530 221 Q N -0.301 119.278 119.800 -0.367 0.000 2.172 221 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 221 Q C 2.127 177.860 176.000 -0.446 0.000 0.964 221 Q CA 1.643 57.208 55.803 -0.396 0.000 0.855 221 Q CB -0.255 28.264 28.738 -0.366 0.000 0.918 221 Q HN 0.418 nan 8.270 nan 0.000 0.444 222 I N 0.606 120.877 120.570 -0.499 0.000 2.353 222 I HA -0.212 3.958 4.170 0.000 0.000 0.248 222 I C 1.317 177.247 176.117 -0.312 0.000 1.119 222 I CA 0.809 61.862 61.300 -0.411 0.000 1.417 222 I CB -0.085 37.669 38.000 -0.411 0.000 1.078 222 I HN 0.080 nan 8.210 nan 0.000 0.421 223 D N 0.481 120.670 120.400 -0.351 0.000 2.162 223 D HA -0.079 4.561 4.640 0.000 0.000 0.203 223 D C 1.929 178.010 176.300 -0.366 0.000 0.967 223 D CA 0.908 54.720 54.000 -0.313 0.000 0.840 223 D CB -0.141 40.480 40.800 -0.297 0.000 0.972 223 D HN 0.287 nan 8.370 nan 0.000 0.482 224 N N 0.088 118.451 118.700 -0.561 0.000 2.245 224 N HA -0.014 4.726 4.740 0.000 0.000 0.185 224 N C 1.730 177.083 175.510 -0.262 0.000 1.036 224 N CA 0.433 53.164 53.050 -0.532 0.000 0.857 224 N CB 0.207 38.039 38.487 -1.092 0.000 1.015 224 N HN 0.072 nan 8.380 nan 0.000 0.436 225 I N 0.911 121.344 120.570 -0.227 0.000 2.546 225 I HA 0.048 4.219 4.170 0.000 0.000 0.255 225 I C 1.130 177.194 176.117 -0.088 0.000 1.163 225 I CA 0.381 61.640 61.300 -0.069 0.000 1.457 225 I CB -0.867 37.114 38.000 -0.031 0.000 1.092 225 I HN 0.178 nan 8.210 nan 0.000 0.434 226 G N 0.709 109.421 108.800 -0.148 0.000 2.722 226 G HA2 0.156 4.116 3.960 0.000 0.000 0.686 226 G HA3 0.156 4.116 3.960 0.000 0.000 0.686 226 G C -0.514 174.322 174.900 -0.107 0.000 1.282 226 G CA -0.398 44.631 45.100 -0.119 0.000 0.817 226 G HN 0.884 nan 8.290 nan 0.000 0.605 227 V N -1.987 117.878 119.914 -0.082 0.000 3.232 227 V HA 0.902 5.022 4.120 0.000 0.000 0.303 227 V C 0.882 176.966 176.094 -0.017 0.000 1.311 227 V CA 0.596 62.871 62.300 -0.041 0.000 1.061 227 V CB 1.130 32.947 31.823 -0.009 0.000 1.085 227 V HN 1.333 nan 8.190 nan 0.000 0.447 228 T N 0.356 114.917 114.554 0.012 0.000 2.706 228 T HA 0.119 4.469 4.350 0.000 0.000 0.255 228 T C 0.526 175.235 174.700 0.016 0.000 1.048 228 T CA 1.727 63.833 62.100 0.010 0.000 1.153 228 T CB -0.123 68.756 68.868 0.018 0.000 0.865 228 T HN 0.870 nan 8.240 nan 0.000 0.414 229 E N 0.120 120.342 120.200 0.037 0.000 2.256 229 E HA 0.600 4.950 4.350 0.000 0.000 0.267 229 E C -1.789 174.849 176.600 0.064 0.000 0.892 229 E CA -0.844 55.578 56.400 0.037 0.000 0.775 229 E CB 1.903 31.621 29.700 0.031 0.000 1.207 229 E HN 0.299 nan 8.360 nan 0.000 0.420 230 A N 4.860 127.710 122.820 0.051 0.000 2.330 230 A HA 0.686 5.006 4.320 0.000 0.000 0.313 230 A C -0.864 176.760 177.584 0.067 0.000 1.124 230 A CA -0.587 51.494 52.037 0.073 0.000 0.774 230 A CB 0.470 19.486 19.000 0.027 0.000 1.198 230 A HN 0.574 nan 8.150 nan 0.000 0.465 231 I N 0.945 121.573 120.570 0.097 0.000 2.934 231 I HA 0.563 4.733 4.170 0.000 0.000 0.306 231 I C -0.579 175.588 176.117 0.082 0.000 1.110 231 I CA -0.752 60.588 61.300 0.067 0.000 1.019 231 I CB 2.702 40.729 38.000 0.046 0.000 1.227 231 I HN 0.864 nan 8.210 nan 0.000 0.434 232 E N 4.006 124.237 120.200 0.053 0.000 2.287 232 E HA 0.495 4.845 4.350 0.000 0.000 0.274 232 E C -1.563 175.054 176.600 0.028 0.000 0.896 232 E CA -0.662 55.769 56.400 0.052 0.000 0.788 232 E CB 1.931 31.661 29.700 0.051 0.000 1.244 232 E HN 0.461 nan 8.360 nan 0.000 0.408 233 I N 3.344 123.926 120.570 0.020 0.000 2.379 233 I HA 0.133 4.303 4.170 0.000 0.000 0.290 233 I C 0.386 176.505 176.117 0.003 0.000 1.063 233 I CA -0.644 60.658 61.300 0.004 0.000 1.351 233 I CB 0.504 38.498 38.000 -0.009 0.000 1.410 233 I HN 0.334 nan 8.210 nan 0.000 0.505 234 K N 4.689 125.090 120.400 0.001 0.000 2.368 234 K HA 0.183 4.503 4.320 0.000 0.000 0.282 234 K C 1.026 177.621 176.600 -0.007 0.000 1.035 234 K CA 0.648 56.935 56.287 -0.000 0.000 0.973 234 K CB 1.001 33.501 32.500 -0.000 0.000 0.957 234 K HN 0.942 nan 8.250 nan 0.000 0.474 235 G N 1.616 110.411 108.800 -0.007 0.000 2.205 235 G HA2 -0.319 3.641 3.960 0.000 0.000 0.261 235 G HA3 -0.319 3.641 3.960 0.000 0.000 0.261 235 G C 0.316 175.204 174.900 -0.020 0.000 0.980 235 G CA 0.396 45.488 45.100 -0.013 0.000 0.632 235 G HN 0.836 nan 8.290 nan 0.000 0.533 236 A N 0.573 123.381 122.820 -0.021 0.000 2.371 236 A HA 0.605 4.926 4.320 0.000 0.000 0.257 236 A C 0.556 178.121 177.584 -0.031 0.000 1.089 236 A CA 0.674 52.691 52.037 -0.034 0.000 0.794 236 A CB 0.432 19.410 19.000 -0.036 0.000 1.029 236 A HN 0.825 nan 8.150 nan 0.000 0.488 237 D N -0.070 120.300 120.400 -0.050 0.000 2.567 237 D HA 0.320 4.960 4.640 0.000 0.000 0.275 237 D C 0.391 176.674 176.300 -0.029 0.000 1.195 237 D CA -0.373 53.603 54.000 -0.039 0.000 1.087 237 D CB -0.339 40.426 40.800 -0.058 0.000 1.165 237 D HN 0.617 nan 8.370 nan 0.000 0.609 243 C N -1.370 117.858 119.300 -0.119 0.000 2.780 243 C HA 0.343 4.804 4.460 0.000 0.000 0.267 243 C C 0.960 175.910 174.990 -0.066 0.000 1.266 243 C CA -0.118 58.855 59.018 -0.074 0.000 1.709 243 C CB 0.084 27.781 27.740 -0.071 0.000 1.975 243 C HN 0.367 nan 8.230 nan 0.000 0.582 244 E N 0.978 121.129 120.200 -0.081 0.000 3.918 244 E HA 0.149 4.499 4.350 0.000 0.000 0.183 244 E C -1.840 174.717 176.600 -0.071 0.000 1.021 244 E CA -0.845 55.516 56.400 -0.065 0.000 1.431 244 E CB 0.383 30.050 29.700 -0.055 0.000 1.140 244 E HN 0.402 nan 8.360 nan 0.000 0.435 245 P HA -0.208 nan 4.420 nan 0.000 0.216 245 P C 1.260 178.519 177.300 -0.069 0.000 1.150 245 P CA 1.327 64.375 63.100 -0.087 0.000 0.843 245 P CB 0.477 32.112 31.700 -0.109 0.000 0.787 246 Q N -0.082 119.685 119.800 -0.056 0.000 2.123 246 Q HA -0.072 4.269 4.340 0.000 0.000 0.199 246 Q C 2.315 178.289 176.000 -0.042 0.000 0.966 246 Q CA 1.149 56.925 55.803 -0.044 0.000 0.845 246 Q CB -0.244 28.475 28.738 -0.032 0.000 0.907 246 Q HN 0.316 nan 8.270 nan 0.000 0.439 247 K N 0.691 121.067 120.400 -0.041 0.000 2.155 247 K HA -0.023 4.297 4.320 0.000 0.000 0.203 247 K C 1.979 178.552 176.600 -0.044 0.000 1.052 247 K CA 0.471 56.737 56.287 -0.035 0.000 0.948 247 K CB 0.055 32.538 32.500 -0.029 0.000 0.728 247 K HN 0.123 nan 8.250 nan 0.000 0.448 248 L N 0.329 121.520 121.223 -0.055 0.000 2.056 248 L HA -0.236 4.104 4.340 0.000 0.000 0.207 248 L C 2.452 179.266 176.870 -0.094 0.000 1.078 248 L CA 1.063 55.865 54.840 -0.063 0.000 0.749 248 L CB -0.289 41.737 42.059 -0.056 0.000 0.901 248 L HN 0.392 nan 8.230 nan 0.000 0.433 249 C N -0.218 119.022 119.300 -0.100 0.000 2.413 249 C HA -0.211 4.249 4.460 0.000 0.000 0.277 249 C C 3.065 177.988 174.990 -0.111 0.000 1.228 249 C CA 1.074 60.013 59.018 -0.133 0.000 1.731 249 C CB -0.903 26.778 27.740 -0.097 0.000 2.042 249 C HN 0.663 nan 8.230 nan 0.000 0.468 250 A N -0.653 122.128 122.820 -0.065 0.000 1.865 250 A HA -0.176 4.144 4.320 0.000 0.000 0.217 250 A C 2.456 180.010 177.584 -0.049 0.000 1.191 250 A CA 2.403 54.416 52.037 -0.038 0.000 0.623 250 A CB -1.461 17.528 19.000 -0.019 0.000 0.826 250 A HN 0.663 nan 8.150 nan 0.000 0.444 251 S N -0.958 114.711 115.700 -0.053 0.000 2.419 251 S HA -0.062 4.408 4.470 0.000 0.000 0.235 251 S C 1.804 176.357 174.600 -0.077 0.000 1.019 251 S CA 1.398 59.568 58.200 -0.051 0.000 0.982 251 S CB -0.430 62.747 63.200 -0.038 0.000 0.789 251 S HN 0.472 nan 8.310 nan 0.000 0.490 252 L N 0.314 121.468 121.223 -0.115 0.000 2.249 252 L HA 0.161 4.501 4.340 0.000 0.000 0.207 252 L C 2.119 178.915 176.870 -0.124 0.000 1.090 252 L CA 0.519 55.272 54.840 -0.146 0.000 0.802 252 L CB -0.229 41.651 42.059 -0.298 0.000 0.947 252 L HN 0.315 nan 8.230 nan 0.000 0.453 253 L N -0.659 120.484 121.223 -0.133 0.000 2.217 253 L HA -0.140 4.200 4.340 0.000 0.000 0.211 253 L C 2.365 179.145 176.870 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