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_G 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 0.000 176.623 176.600 0.039 0.000 0.988 2 K CA 0.000 56.312 56.287 0.041 0.000 0.838 2 K CB 0.000 32.538 32.500 0.064 0.000 1.064 3 E N 0.604 120.823 120.200 0.032 0.000 2.219 3 E HA -0.063 4.329 4.350 0.070 0.000 0.198 3 E C 0.372 176.986 176.600 0.024 0.000 0.998 3 E CA 1.510 57.920 56.400 0.016 0.000 0.818 3 E CB -0.023 29.684 29.700 0.012 0.000 0.741 3 E HN 0.707 nan 8.360 nan 0.000 0.477 4 G N 0.523 109.374 108.800 0.085 0.000 2.351 4 G HA2 0.059 4.061 3.960 0.070 0.000 0.472 4 G HA3 0.059 4.061 3.960 0.070 0.000 0.472 4 G C -1.101 173.953 174.900 0.256 0.000 1.570 4 G CA -0.851 44.363 45.100 0.190 0.000 0.921 4 G HN -0.030 nan 8.290 nan 0.000 0.674 5 K N 0.493 121.135 120.400 0.402 0.000 2.126 5 K HA 0.315 4.677 4.320 0.070 0.000 0.257 5 K C -0.089 176.585 176.600 0.123 0.000 1.007 5 K CA -0.544 55.807 56.287 0.107 0.000 0.928 5 K CB 1.064 33.408 32.500 -0.260 0.000 1.013 5 K HN 0.729 nan 8.250 nan 0.000 0.473 6 H N 1.480 120.477 119.070 -0.122 0.000 2.690 6 H HA 0.240 4.838 4.556 0.070 0.000 0.280 6 H C -0.940 174.282 175.328 -0.177 0.000 1.138 6 H CA -0.601 55.401 56.048 -0.077 0.000 1.241 6 H CB -0.029 29.681 29.762 -0.087 0.000 1.394 6 H HN 0.257 nan 8.280 nan 0.000 0.489 7 F N 4.687 124.700 119.950 0.104 0.000 2.421 7 F HA 0.148 4.717 4.527 0.069 0.000 0.358 7 F C -0.079 175.609 175.800 -0.187 0.000 1.115 7 F CA -0.501 57.438 58.000 -0.100 0.000 1.160 7 F CB 1.026 39.952 39.000 -0.124 0.000 1.123 7 F HN 0.242 nan 8.300 nan 0.000 0.508 8 V N 6.202 126.018 119.914 -0.163 0.000 2.311 8 V HA 0.286 4.448 4.120 0.070 0.000 0.275 8 V C -0.001 175.918 176.094 -0.292 0.000 1.022 8 V CA -0.736 61.416 62.300 -0.247 0.000 0.830 8 V CB 0.915 32.541 31.823 -0.330 0.000 1.012 8 V HN 0.500 nan 8.190 nan 0.000 0.452 9 L N 5.411 126.391 121.223 -0.405 0.000 2.292 9 L HA 0.578 4.960 4.340 0.070 0.000 0.284 9 L C -0.374 176.268 176.870 -0.379 0.000 1.065 9 L CA -0.591 53.805 54.840 -0.740 0.000 0.806 9 L CB 1.525 42.642 42.059 -1.569 0.000 1.175 9 L HN 0.309 nan 8.230 nan 0.000 0.431 10 V N 2.517 122.330 119.914 -0.169 0.000 2.326 10 V HA 0.183 4.345 4.120 0.070 0.000 0.281 10 V C -0.007 176.266 176.094 0.298 0.000 1.015 10 V CA -0.795 61.505 62.300 -0.000 0.000 0.823 10 V CB 0.892 32.662 31.823 -0.088 0.000 1.009 10 V HN 0.838 nan 8.190 nan 0.000 0.436 11 H N 2.761 122.125 119.070 0.491 0.000 2.703 11 H HA 0.616 5.213 4.556 0.068 0.000 0.377 11 H C 0.653 176.175 175.328 0.322 0.000 1.392 11 H CA 0.332 56.599 56.048 0.366 0.000 1.458 11 H CB 0.466 30.326 29.762 0.163 0.000 1.529 11 H HN 0.606 nan 8.280 nan 0.000 0.619 12 G N -1.101 108.026 108.800 0.545 0.000 2.537 12 G HA2 0.489 4.491 3.960 0.070 0.000 0.297 12 G HA3 0.489 4.491 3.960 0.070 0.000 0.297 12 G C -0.588 174.750 174.900 0.730 0.000 1.310 12 G CA -0.716 44.706 45.100 0.537 0.000 1.027 12 G HN 0.970 nan 8.290 nan 0.000 0.505 13 A N -1.899 121.319 122.820 0.662 0.000 2.488 13 A HA 0.456 4.818 4.320 0.070 0.000 0.249 13 A C 1.187 179.214 177.584 0.737 0.000 1.083 13 A CA 0.587 53.002 52.037 0.631 0.000 0.768 13 A CB -0.719 18.568 19.000 0.477 0.000 1.017 13 A HN 1.727 nan 8.150 nan 0.000 0.496 14 C N 0.553 120.164 119.300 0.518 0.000 4.933 14 C HA -0.135 4.367 4.460 0.070 0.000 0.249 14 C C 0.704 175.972 174.990 0.464 0.000 1.406 14 C CA 1.320 60.597 59.018 0.430 0.000 1.505 14 C CB -3.197 24.735 27.740 0.321 0.000 1.870 14 C HN 1.054 nan 8.230 nan 0.000 0.651 15 H N -0.832 118.451 119.070 0.354 0.000 2.858 15 H HA 0.743 5.341 4.556 0.069 0.000 0.318 15 H C 0.621 175.778 175.328 -0.285 0.000 1.419 15 H CA 0.701 56.870 56.048 0.202 0.000 1.373 15 H CB 0.763 30.532 29.762 0.011 0.000 1.915 15 H HN 0.415 nan 8.280 nan 0.000 0.704 16 G N -1.665 106.871 108.800 -0.441 0.000 2.921 16 G HA2 0.405 4.407 3.960 0.070 0.000 0.291 16 G HA3 0.405 4.407 3.960 0.070 0.000 0.291 16 G C 0.809 175.425 174.900 -0.474 0.000 1.370 16 G CA -0.415 44.337 45.100 -0.580 0.000 0.847 16 G HN 0.715 nan 8.290 nan 0.000 0.532 17 G N -0.155 108.679 108.800 0.057 0.000 2.479 17 G HA2 -0.159 3.843 3.960 0.070 0.000 0.220 17 G HA3 -0.159 3.843 3.960 0.070 0.000 0.220 17 G C 1.480 176.494 174.900 0.190 0.000 1.115 17 G CA 1.519 46.770 45.100 0.251 0.000 0.757 17 G HN 0.690 nan 8.290 nan 0.000 0.560 18 W N 2.033 123.449 121.300 0.194 0.000 2.374 18 W HA -0.134 4.566 4.660 0.067 0.000 0.288 18 W C 2.096 178.771 176.519 0.259 0.000 1.218 18 W CA 1.258 58.712 57.345 0.181 0.000 1.245 18 W CB -1.452 28.051 29.460 0.071 0.000 1.126 18 W HN 0.360 nan 8.180 nan 0.000 0.545 19 S N -0.140 115.003 115.700 -0.929 0.000 2.462 19 S HA -0.249 4.263 4.470 0.070 0.000 0.243 19 S C 0.985 175.308 174.600 -0.461 0.000 1.003 19 S CA 1.287 58.956 58.200 -0.885 0.000 0.970 19 S CB -1.278 61.131 63.200 -1.320 0.000 0.762 19 S HN 0.437 nan 8.310 nan 0.000 0.510 20 W N 1.475 122.724 121.300 -0.085 0.000 3.223 20 W HA 0.361 5.061 4.660 0.067 0.000 0.389 20 W C 1.314 177.840 176.519 0.012 0.000 1.118 20 W CA -1.164 56.133 57.345 -0.079 0.000 1.902 20 W CB -0.593 28.824 29.460 -0.072 0.000 1.094 20 W HN 0.516 nan 8.180 nan 0.000 0.666 21 Y N -0.138 120.274 120.300 0.186 0.000 2.483 21 Y HA -0.031 4.560 4.550 0.069 0.000 0.291 21 Y C 1.650 177.623 175.900 0.122 0.000 1.143 21 Y CA 1.171 59.373 58.100 0.169 0.000 1.289 21 Y CB -0.434 38.140 38.460 0.191 0.000 0.983 21 Y HN -0.082 nan 8.280 nan 0.000 0.556 22 K N -0.289 119.873 120.400 -0.396 0.000 2.276 22 K HA 0.076 4.438 4.320 0.070 0.000 0.198 22 K C 1.689 178.218 176.600 -0.119 0.000 1.052 22 K CA 0.707 56.779 56.287 -0.357 0.000 0.984 22 K CB -0.012 32.166 32.500 -0.537 0.000 0.836 22 K HN 0.284 nan 8.250 nan 0.000 0.490 23 L N 2.212 123.413 121.223 -0.037 0.000 2.095 23 L HA -0.035 4.347 4.340 0.070 0.000 0.204 23 L C 2.234 179.088 176.870 -0.027 0.000 1.080 23 L CA 1.685 56.520 54.840 -0.008 0.000 0.759 23 L CB -0.295 41.821 42.059 0.095 0.000 0.914 23 L HN -0.025 nan 8.230 nan 0.000 0.439 24 K N -0.203 120.211 120.400 0.024 0.000 2.032 24 K HA -0.220 4.142 4.320 0.070 0.000 0.218 24 K C -0.383 176.218 176.600 0.003 0.000 1.054 24 K CA 2.427 58.720 56.287 0.010 0.000 0.941 24 K CB -1.280 31.264 32.500 0.073 0.000 0.720 24 K HN 0.277 nan 8.250 nan 0.000 0.449 25 P HA -0.173 nan 4.420 nan 0.000 0.215 25 P C 1.336 178.633 177.300 -0.005 0.000 1.157 25 P CA 1.070 64.180 63.100 0.018 0.000 0.874 25 P CB 0.032 31.750 31.700 0.031 0.000 0.790 26 L N -1.324 119.885 121.223 -0.024 0.000 1.989 26 L HA -0.164 4.218 4.340 0.070 0.000 0.211 26 L C 2.511 179.356 176.870 -0.042 0.000 1.071 26 L CA 1.796 56.616 54.840 -0.035 0.000 0.749 26 L CB -1.749 40.279 42.059 -0.050 0.000 0.890 26 L HN -0.058 nan 8.230 nan 0.000 0.431 27 L N -0.939 120.232 121.223 -0.086 0.000 2.012 27 L HA -0.240 4.142 4.340 0.070 0.000 0.210 27 L C 2.474 179.358 176.870 0.022 0.000 1.073 27 L CA 1.382 56.160 54.840 -0.103 0.000 0.748 27 L CB -0.622 41.248 42.059 -0.316 0.000 0.891 27 L HN 0.383 nan 8.230 nan 0.000 0.431 28 E N 0.199 120.405 120.200 0.010 0.000 2.153 28 E HA -0.200 4.191 4.350 0.070 0.000 0.194 28 E C 2.240 178.836 176.600 -0.006 0.000 0.988 28 E CA 1.034 57.449 56.400 0.025 0.000 0.811 28 E CB -0.169 29.544 29.700 0.022 0.000 0.746 28 E HN 0.509 nan 8.360 nan 0.000 0.466 29 A N 1.438 124.252 122.820 -0.009 0.000 2.019 29 A HA -0.018 4.344 4.320 0.070 0.000 0.219 29 A C 2.202 179.762 177.584 -0.040 0.000 1.164 29 A CA 1.337 53.363 52.037 -0.019 0.000 0.644 29 A CB -0.250 18.744 19.000 -0.011 0.000 0.805 29 A HN 0.241 nan 8.150 nan 0.000 0.449 30 A N -1.657 121.138 122.820 -0.042 0.000 2.327 30 A HA 0.444 4.806 4.320 0.070 0.000 0.228 30 A C 1.664 179.029 177.584 -0.364 0.000 1.275 30 A CA 0.993 52.969 52.037 -0.101 0.000 0.875 30 A CB -1.089 17.953 19.000 0.071 0.000 0.925 30 A HN 1.789 nan 8.150 nan 0.000 0.493 31 G N -0.890 107.761 108.800 -0.249 0.000 2.179 31 G HA2 -0.237 3.765 3.960 0.070 0.000 0.260 31 G HA3 -0.237 3.765 3.960 0.070 0.000 0.260 31 G C 0.152 174.896 174.900 -0.261 0.000 0.977 31 G CA 0.374 45.316 45.100 -0.263 0.000 0.641 31 G HN 0.692 nan 8.290 nan 0.000 0.533 32 H N 0.410 119.533 119.070 0.088 0.000 2.511 32 H HA 0.460 5.058 4.556 0.070 0.000 0.346 32 H C 0.525 175.930 175.328 0.128 0.000 1.128 32 H CA 0.032 56.177 56.048 0.163 0.000 1.342 32 H CB 1.295 31.257 29.762 0.334 0.000 1.470 32 H HN 0.329 nan 8.280 nan 0.000 0.546 33 K N 1.640 122.195 120.400 0.258 0.000 2.218 33 K HA 0.399 4.761 4.320 0.070 0.000 0.276 33 K C -1.044 175.713 176.600 0.261 0.000 1.022 33 K CA -0.464 55.896 56.287 0.121 0.000 0.946 33 K CB 0.636 33.071 32.500 -0.109 0.000 1.000 33 K HN 0.271 nan 8.250 nan 0.000 0.468 34 V N 2.258 122.277 119.914 0.176 0.000 2.841 34 V HA 0.368 4.530 4.120 0.070 0.000 0.310 34 V C -0.959 175.219 176.094 0.139 0.000 1.090 34 V CA -0.867 61.537 62.300 0.174 0.000 0.930 34 V CB 2.277 34.139 31.823 0.066 0.000 1.014 34 V HN 0.884 nan 8.190 nan 0.000 0.425 35 T N 3.129 117.744 114.554 0.102 0.000 2.985 35 T HA 0.597 4.989 4.350 0.070 0.000 0.315 35 T C -0.196 174.485 174.700 -0.032 0.000 1.001 35 T CA -0.206 61.933 62.100 0.065 0.000 1.016 35 T CB 1.400 70.329 68.868 0.101 0.000 0.993 35 T HN 0.938 nan 8.240 nan 0.000 0.454 36 A N 4.518 127.343 122.820 0.009 0.000 2.690 36 A HA 0.633 4.995 4.320 0.070 0.000 0.342 36 A C 0.208 177.861 177.584 0.114 0.000 1.410 36 A CA -0.735 51.317 52.037 0.026 0.000 0.958 36 A CB -0.627 18.451 19.000 0.131 0.000 1.153 36 A HN 0.711 nan 8.150 nan 0.000 0.497 37 L N -0.805 120.467 121.223 0.082 0.000 2.466 37 L HA 0.594 4.976 4.340 0.070 0.000 0.257 37 L C -0.147 176.855 176.870 0.222 0.000 1.189 37 L CA -0.530 54.376 54.840 0.109 0.000 0.813 37 L CB 0.032 42.110 42.059 0.031 0.000 1.118 37 L HN 0.284 nan 8.230 nan 0.000 0.471 38 D N 0.982 121.499 120.400 0.196 0.000 2.280 38 D HA 0.470 5.152 4.640 0.070 0.000 0.236 38 D C -0.082 176.360 176.300 0.237 0.000 1.082 38 D CA -0.180 53.977 54.000 0.261 0.000 0.834 38 D CB 1.444 42.355 40.800 0.185 0.000 1.100 38 D HN 0.474 nan 8.370 nan 0.000 0.486 39 L N 1.166 122.649 121.223 0.432 0.000 2.479 39 L HA 0.388 4.770 4.340 0.070 0.000 0.248 39 L C 1.097 178.033 176.870 0.110 0.000 1.205 39 L CA -0.898 53.970 54.840 0.046 0.000 0.817 39 L CB 0.367 42.187 42.059 -0.397 0.000 1.162 39 L HN 0.336 nan 8.230 nan 0.000 0.486 40 A N 1.220 124.056 122.820 0.027 0.000 2.587 40 A HA 0.283 4.645 4.320 0.070 0.000 0.233 40 A C 1.110 178.897 177.584 0.337 0.000 1.049 40 A CA 0.414 52.563 52.037 0.188 0.000 0.754 40 A CB -0.339 18.790 19.000 0.215 0.000 0.977 40 A HN 1.351 nan 8.150 nan 0.000 0.509 41 A N 1.988 124.948 122.820 0.233 0.000 2.774 41 A HA -0.077 4.285 4.320 0.070 0.000 0.290 41 A C 0.651 178.374 177.584 0.232 0.000 1.484 41 A CA 1.331 53.487 52.037 0.199 0.000 0.863 41 A CB -2.257 16.852 19.000 0.183 0.000 0.989 41 A HN 1.634 nan 8.150 nan 0.000 0.554 42 S N -1.819 114.031 115.700 0.250 0.000 2.542 42 S HA 0.769 5.281 4.470 0.070 0.000 0.293 42 S C 1.180 175.884 174.600 0.175 0.000 1.089 42 S CA 0.220 58.561 58.200 0.236 0.000 0.961 42 S CB 1.789 65.177 63.200 0.314 0.000 1.062 42 S HN 2.336 nan 8.310 nan 0.000 0.483 43 G N 2.426 111.342 108.800 0.193 0.000 2.620 43 G HA2 -0.361 3.641 3.960 0.070 0.000 0.315 43 G HA3 -0.361 3.641 3.960 0.070 0.000 0.315 43 G C 0.791 175.776 174.900 0.141 0.000 1.179 43 G CA 1.038 46.283 45.100 0.241 0.000 0.971 43 G HN 1.410 nan 8.290 nan 0.000 0.544 44 T N -1.314 113.317 114.554 0.128 0.000 3.134 44 T HA 0.443 4.835 4.350 0.070 0.000 0.260 44 T C 0.312 175.057 174.700 0.075 0.000 1.027 44 T CA 0.994 63.142 62.100 0.081 0.000 0.913 44 T CB 0.509 69.420 68.868 0.070 0.000 1.046 44 T HN 0.649 nan 8.240 nan 0.000 0.553 45 D N 1.232 121.689 120.400 0.095 0.000 2.417 45 D HA 0.170 4.851 4.640 0.070 0.000 0.250 45 D C 1.131 177.473 176.300 0.070 0.000 1.166 45 D CA -0.361 53.692 54.000 0.087 0.000 0.881 45 D CB 0.650 41.517 40.800 0.111 0.000 1.164 45 D HN 0.158 nan 8.370 nan 0.000 0.467 46 L N 2.618 123.874 121.223 0.055 0.000 2.291 46 L HA 0.028 4.410 4.340 0.070 0.000 0.214 46 L C 1.421 178.316 176.870 0.042 0.000 1.120 46 L CA 0.486 55.350 54.840 0.040 0.000 0.799 46 L CB -0.287 41.791 42.059 0.032 0.000 0.925 46 L HN 0.278 nan 8.230 nan 0.000 0.446 47 R N 0.854 121.390 120.500 0.059 0.000 2.640 47 R HA 0.081 4.463 4.340 0.070 0.000 0.270 47 R C 0.016 176.350 176.300 0.056 0.000 1.024 47 R CA 0.258 56.397 56.100 0.065 0.000 1.085 47 R CB 0.407 30.762 30.300 0.091 0.000 0.963 47 R HN -0.001 nan 8.270 nan 0.000 0.426 48 K N 1.521 121.943 120.400 0.036 0.000 2.098 48 K HA 0.081 4.443 4.320 0.070 0.000 0.261 48 K C 1.091 177.689 176.600 -0.002 0.000 0.987 48 K CA -0.459 55.826 56.287 -0.003 0.000 0.916 48 K CB 0.927 33.409 32.500 -0.030 0.000 1.039 48 K HN 0.406 nan 8.250 nan 0.000 0.455 49 I N 1.968 122.492 120.570 -0.078 0.000 2.208 49 I HA -0.259 3.953 4.170 0.070 0.000 0.245 49 I C 1.212 177.209 176.117 -0.201 0.000 1.097 49 I CA 1.914 63.133 61.300 -0.135 0.000 1.363 49 I CB -0.016 37.812 38.000 -0.286 0.000 1.051 49 I HN 0.680 nan 8.210 nan 0.000 0.413 50 E N 0.698 120.725 120.200 -0.289 0.000 2.153 50 E HA -0.215 4.177 4.350 0.070 0.000 0.194 50 E C 1.977 178.669 176.600 0.154 0.000 0.988 50 E CA 1.355 57.651 56.400 -0.173 0.000 0.811 50 E CB -0.282 29.365 29.700 -0.088 0.000 0.746 50 E HN 0.618 nan 8.360 nan 0.000 0.466 51 E N -0.097 120.160 120.200 0.096 0.000 2.515 51 E HA -0.047 4.345 4.350 0.070 0.000 0.201 51 E C -0.183 176.529 176.600 0.187 0.000 1.071 51 E CA 0.192 56.670 56.400 0.130 0.000 0.880 51 E CB 0.026 29.782 29.700 0.093 0.000 0.828 51 E HN 0.242 nan 8.360 nan 0.000 0.540 52 L N 0.795 122.169 121.223 0.251 0.000 2.280 52 L HA 0.332 4.714 4.340 0.070 0.000 0.287 52 L C 0.751 177.887 176.870 0.442 0.000 1.023 52 L CA -0.432 54.611 54.840 0.338 0.000 0.819 52 L CB 1.273 43.585 42.059 0.421 0.000 1.212 52 L HN -0.147 nan 8.230 nan 0.000 0.420 53 R N -0.004 120.698 120.500 0.336 0.000 2.250 53 R HA 0.133 4.515 4.340 0.070 0.000 0.194 53 R C 0.646 177.136 176.300 0.317 0.000 0.927 53 R CA 0.387 56.664 56.100 0.294 0.000 1.052 53 R CB 0.489 30.890 30.300 0.168 0.000 1.055 53 R HN 0.736 nan 8.270 nan 0.000 0.537 54 T N -2.959 111.725 114.554 0.217 0.000 2.883 54 T HA 0.287 4.679 4.350 0.070 0.000 0.284 54 T C 0.662 175.139 174.700 -0.372 0.000 1.041 54 T CA -0.829 61.331 62.100 0.100 0.000 1.007 54 T CB 0.963 69.914 68.868 0.138 0.000 1.220 54 T HN -0.063 nan 8.240 nan 0.000 0.552 55 L N -0.338 120.673 121.223 -0.353 0.000 2.179 55 L HA 0.185 4.567 4.340 0.070 0.000 0.208 55 L C 2.221 178.896 176.870 -0.326 0.000 1.096 55 L CA 1.358 55.836 54.840 -0.603 0.000 0.779 55 L CB -1.269 40.660 42.059 -0.218 0.000 0.922 55 L HN 0.811 nan 8.230 nan 0.000 0.443 56 Y N 0.444 120.567 120.300 -0.294 0.000 2.181 56 Y HA -0.276 4.309 4.550 0.058 0.000 0.288 56 Y C 2.194 178.030 175.900 -0.107 0.000 1.146 56 Y CA 2.084 60.062 58.100 -0.203 0.000 1.164 56 Y CB -0.220 38.150 38.460 -0.150 0.000 0.982 56 Y HN 0.309 nan 8.280 nan 0.000 0.515 57 D N -0.746 119.707 120.400 0.089 0.000 2.092 57 D HA -0.263 4.419 4.640 0.070 0.000 0.193 57 D C 1.959 178.274 176.300 0.024 0.000 0.994 57 D CA 1.828 55.884 54.000 0.093 0.000 0.828 57 D CB -0.994 39.897 40.800 0.152 0.000 0.963 57 D HN 0.452 nan 8.370 nan 0.000 0.450 58 Y N 1.670 121.878 120.300 -0.154 0.000 2.207 58 Y HA -0.201 4.386 4.550 0.062 0.000 0.287 58 Y C 2.089 177.930 175.900 -0.098 0.000 1.156 58 Y CA 1.633 59.689 58.100 -0.074 0.000 1.182 58 Y CB -0.464 37.913 38.460 -0.137 0.000 0.979 58 Y HN -0.079 nan 8.280 nan 0.000 0.521 59 T N 0.870 115.255 114.554 -0.283 0.000 3.100 59 T HA -0.031 4.361 4.350 0.070 0.000 0.253 59 T C 1.777 176.237 174.700 -0.401 0.000 1.118 59 T CA 0.520 62.398 62.100 -0.371 0.000 1.058 59 T CB -0.330 68.347 68.868 -0.318 0.000 0.953 59 T HN 0.210 nan 8.240 nan 0.000 0.515 60 L N 2.610 123.574 121.223 -0.432 0.000 2.010 60 L HA -0.113 4.269 4.340 0.070 0.000 0.219 60 L C -0.890 175.848 176.870 -0.220 0.000 1.077 60 L CA 2.297 56.902 54.840 -0.392 0.000 0.773 60 L CB -1.439 40.506 42.059 -0.190 0.000 0.892 60 L HN 0.121 nan 8.230 nan 0.000 0.436 61 P HA -0.131 nan 4.420 nan 0.000 0.215 61 P C 0.849 178.078 177.300 -0.119 0.000 1.157 61 P CA 0.868 63.908 63.100 -0.099 0.000 0.868 61 P CB -0.155 31.506 31.700 -0.064 0.000 0.788 68 S N 1.262 116.882 115.700 -0.134 0.000 2.474 68 S HA 0.090 4.601 4.470 0.070 0.000 0.235 68 S C 1.186 175.740 174.600 -0.077 0.000 0.997 68 S CA 0.211 58.366 58.200 -0.076 0.000 0.949 68 S CB -0.580 62.590 63.200 -0.050 0.000 0.766 68 S HN 0.260 nan 8.310 nan 0.000 0.517 69 L N 1.628 122.777 121.223 -0.122 0.000 2.435 69 L HA 0.169 4.551 4.340 0.070 0.000 0.258 69 L C 0.766 177.593 176.870 -0.072 0.000 1.257 69 L CA -0.259 54.523 54.840 -0.096 0.000 0.823 69 L CB -0.048 41.921 42.059 -0.150 0.000 1.111 69 L HN 0.189 nan 8.230 nan 0.000 0.543 70 S N -1.095 114.571 115.700 -0.056 0.000 2.704 70 S HA 0.467 4.979 4.470 0.070 0.000 0.305 70 S C 0.840 175.417 174.600 -0.038 0.000 1.107 70 S CA -0.173 58.004 58.200 -0.038 0.000 0.993 70 S CB 1.719 64.902 63.200 -0.028 0.000 1.110 70 S HN 0.686 nan 8.310 nan 0.000 0.534 71 A N 1.830 124.637 122.820 -0.021 0.000 1.870 71 A HA -0.196 4.166 4.320 0.070 0.000 0.219 71 A C 1.129 178.696 177.584 -0.028 0.000 1.224 71 A CA 2.284 54.313 52.037 -0.015 0.000 0.650 71 A CB -1.041 17.956 19.000 -0.005 0.000 0.836 71 A HN 0.880 nan 8.150 nan 0.000 0.454 72 D N 0.021 120.404 120.400 -0.028 0.000 3.060 72 D HA 0.208 4.890 4.640 0.070 0.000 0.245 72 D C -0.414 175.851 176.300 -0.059 0.000 1.274 72 D CA -0.040 53.938 54.000 -0.036 0.000 0.864 72 D CB -0.384 40.406 40.800 -0.016 0.000 1.073 72 D HN 0.516 nan 8.370 nan 0.000 0.473 73 E N 0.616 120.765 120.200 -0.085 0.000 2.145 73 E HA 0.321 4.713 4.350 0.070 0.000 0.262 73 E C -0.654 175.827 176.600 -0.198 0.000 0.883 73 E CA -0.792 55.544 56.400 -0.106 0.000 0.748 73 E CB 1.330 30.989 29.700 -0.069 0.000 1.140 73 E HN -0.023 nan 8.360 nan 0.000 0.417 74 K N 0.831 121.037 120.400 -0.324 0.000 2.185 74 K HA 0.599 4.961 4.320 0.070 0.000 0.240 74 K C -0.663 175.665 176.600 -0.453 0.000 0.983 74 K CA -0.719 55.217 56.287 -0.585 0.000 0.873 74 K CB 1.778 33.423 32.500 -1.425 0.000 1.118 74 K HN 0.328 nan 8.250 nan 0.000 0.441 75 V N -2.029 117.621 119.914 -0.441 0.000 3.178 75 V HA 0.598 4.760 4.120 0.070 0.000 0.302 75 V C -1.058 174.867 176.094 -0.281 0.000 1.262 75 V CA -0.962 61.141 62.300 -0.329 0.000 1.030 75 V CB 1.733 33.315 31.823 -0.401 0.000 1.074 75 V HN 0.633 nan 8.190 nan 0.000 0.438 76 I N 3.049 123.419 120.570 -0.333 0.000 2.339 76 I HA 0.441 4.653 4.170 0.070 0.000 0.290 76 I C -0.433 175.519 176.117 -0.275 0.000 0.994 76 I CA -0.530 60.579 61.300 -0.319 0.000 1.191 76 I CB 1.594 39.262 38.000 -0.555 0.000 1.343 76 I HN 0.509 nan 8.210 nan 0.000 0.458 77 L N 7.119 128.205 121.223 -0.228 0.000 2.350 77 L HA 0.490 4.872 4.340 0.070 0.000 0.275 77 L C -0.550 176.172 176.870 -0.246 0.000 1.099 77 L CA -0.633 54.066 54.840 -0.235 0.000 0.808 77 L CB 1.428 43.350 42.059 -0.228 0.000 1.149 77 L HN 0.288 nan 8.230 nan 0.000 0.442 78 V N 2.071 121.833 119.914 -0.252 0.000 2.498 78 V HA 0.439 4.601 4.120 0.070 0.000 0.283 78 V C 0.268 176.249 176.094 -0.188 0.000 1.015 78 V CA -0.571 61.580 62.300 -0.248 0.000 0.867 78 V CB 1.412 33.075 31.823 -0.266 0.000 1.025 78 V HN 0.867 nan 8.190 nan 0.000 0.441 79 G N 1.838 110.536 108.800 -0.169 0.000 2.356 79 G HA2 0.509 4.511 3.960 0.070 0.000 0.322 79 G HA3 0.509 4.511 3.960 0.070 0.000 0.322 79 G C -0.850 174.139 174.900 0.148 0.000 1.125 79 G CA -0.329 44.774 45.100 0.005 0.000 0.885 79 G HN 0.734 nan 8.290 nan 0.000 0.467 80 H N 2.514 121.691 119.070 0.179 0.000 2.504 80 H HA 0.440 5.038 4.556 0.069 0.000 0.322 80 H C 0.781 176.140 175.328 0.052 0.000 1.055 80 H CA 0.369 56.452 56.048 0.059 0.000 1.231 80 H CB 1.333 31.071 29.762 -0.040 0.000 1.417 80 H HN 0.709 nan 8.280 nan 0.000 0.472 81 S N 2.845 118.252 115.700 -0.490 0.000 4.112 81 S HA -0.353 4.159 4.470 0.070 0.000 0.602 81 S C 1.658 176.323 174.600 0.108 0.000 1.939 81 S CA 1.506 59.555 58.200 -0.252 0.000 4.230 81 S CB -1.152 61.977 63.200 -0.119 0.000 0.245 81 S HN 0.696 nan 8.310 nan 0.000 0.530 82 L N 2.842 124.269 121.223 0.341 0.000 2.137 82 L HA 0.043 4.425 4.340 0.070 0.000 0.213 82 L C 2.383 179.507 176.870 0.423 0.000 1.085 82 L CA 3.002 58.160 54.840 0.529 0.000 0.760 82 L CB -1.294 41.096 42.059 0.552 0.000 0.893 82 L HN 0.748 nan 8.230 nan 0.000 0.434 83 G N -0.756 108.235 108.800 0.319 0.000 2.532 83 G HA2 -0.186 3.816 3.960 0.070 0.000 0.222 83 G HA3 -0.186 3.816 3.960 0.070 0.000 0.222 83 G C 0.961 175.987 174.900 0.211 0.000 1.102 83 G CA 0.629 45.861 45.100 0.219 0.000 0.742 83 G HN 0.702 nan 8.290 nan 0.000 0.577 87 L N 1.880 123.158 121.223 0.092 0.000 2.079 87 L HA 0.023 4.405 4.340 0.070 0.000 0.210 87 L C 2.509 179.494 176.870 0.192 0.000 1.081 87 L CA 2.366 57.247 54.840 0.069 0.000 0.752 87 L CB -1.863 40.172 42.059 -0.041 0.000 0.896 87 L HN 0.409 nan 8.230 nan 0.000 0.433 88 G N -0.015 108.945 108.800 0.267 0.000 2.529 88 G HA2 -0.305 3.697 3.960 0.070 0.000 0.219 88 G HA3 -0.305 3.697 3.960 0.070 0.000 0.219 88 G C 1.670 176.817 174.900 0.413 0.000 1.177 88 G CA 0.850 46.133 45.100 0.306 0.000 0.773 88 G HN 0.285 nan 8.290 nan 0.000 0.573 89 L N 1.379 122.775 121.223 0.289 0.000 2.083 89 L HA 0.231 4.613 4.340 0.070 0.000 0.209 89 L C 2.484 179.450 176.870 0.159 0.000 1.083 89 L CA 0.898 55.830 54.840 0.153 0.000 0.752 89 L CB -0.898 41.153 42.059 -0.013 0.000 0.899 89 L HN 0.349 nan 8.230 nan 0.000 0.433 93 K N -0.637 119.755 120.400 -0.015 0.000 2.128 93 K HA 0.183 4.545 4.320 0.070 0.000 0.202 93 K C 0.035 176.352 176.600 -0.471 0.000 1.050 93 K CA 1.167 57.276 56.287 -0.297 0.000 0.966 93 K CB 0.121 32.360 32.500 -0.435 0.000 0.759 93 K HN 0.146 nan 8.250 nan 0.000 0.454 94 Y N 0.873 121.199 120.300 0.043 0.000 2.557 94 Y HA 0.311 4.902 4.550 0.068 0.000 0.352 94 Y C -2.038 173.863 175.900 0.002 0.000 0.918 94 Y CA -2.374 55.732 58.100 0.010 0.000 1.232 94 Y CB 0.976 39.426 38.460 -0.017 0.000 1.235 94 Y HN 0.147 nan 8.280 nan 0.000 0.596 95 P HA -0.243 nan 4.420 nan 0.000 0.216 95 P C 1.221 178.546 177.300 0.043 0.000 1.150 95 P CA 1.564 64.707 63.100 0.072 0.000 0.837 95 P CB 0.413 32.150 31.700 0.061 0.000 0.786 96 Q N 0.517 120.344 119.800 0.045 0.000 2.435 96 Q HA -0.060 4.322 4.340 0.070 0.000 0.207 96 Q C 1.113 177.098 176.000 -0.025 0.000 0.956 96 Q CA 1.124 56.936 55.803 0.016 0.000 0.917 96 Q CB -0.488 28.264 28.738 0.024 0.000 0.997 96 Q HN 0.296 nan 8.270 nan 0.000 0.497 97 K N 0.681 121.071 120.400 -0.017 0.000 2.437 97 K HA 0.382 4.744 4.320 0.070 0.000 0.205 97 K C -0.212 176.279 176.600 -0.182 0.000 1.026 97 K CA -0.070 56.152 56.287 -0.107 0.000 1.153 97 K CB 0.714 33.167 32.500 -0.079 0.000 0.863 97 K HN 0.175 nan 8.250 nan 0.000 0.502 98 I N 0.431 120.921 120.570 -0.133 0.000 2.410 98 I HA 0.172 4.384 4.170 0.070 0.000 0.286 98 I C 0.563 176.643 176.117 -0.061 0.000 1.009 98 I CA -0.757 60.466 61.300 -0.129 0.000 1.111 98 I CB 1.149 39.114 38.000 -0.059 0.000 1.262 98 I HN 0.041 nan 8.210 nan 0.000 0.443 99 Y N 4.503 124.732 120.300 -0.118 0.000 2.184 99 Y HA 0.167 4.759 4.550 0.071 0.000 0.290 99 Y C 1.275 177.105 175.900 -0.118 0.000 1.129 99 Y CA 0.215 58.245 58.100 -0.117 0.000 1.144 99 Y CB 0.364 38.733 38.460 -0.152 0.000 0.995 99 Y HN 0.680 nan 8.280 nan 0.000 0.513 100 A N -0.749 122.088 122.820 0.028 0.000 2.577 100 A HA 0.701 5.063 4.320 0.070 0.000 0.297 100 A C -1.604 175.915 177.584 -0.109 0.000 1.060 100 A CA -0.326 51.685 52.037 -0.044 0.000 0.697 100 A CB 0.537 19.501 19.000 -0.059 0.000 1.281 100 A HN 0.090 nan 8.150 nan 0.000 0.402 101 A N 1.755 124.498 122.820 -0.128 0.000 2.412 101 A HA 0.588 4.950 4.320 0.070 0.000 0.334 101 A C -0.252 177.081 177.584 -0.419 0.000 1.419 101 A CA -0.356 51.514 52.037 -0.279 0.000 0.930 101 A CB -0.198 18.648 19.000 -0.257 0.000 1.149 101 A HN 1.372 nan 8.150 nan 0.000 0.515 102 V N 2.772 122.469 119.914 -0.362 0.000 2.508 102 V HA 0.190 4.352 4.120 0.070 0.000 0.281 102 V C -0.469 175.335 176.094 -0.483 0.000 1.041 102 V CA 0.292 62.424 62.300 -0.280 0.000 1.016 102 V CB -0.206 31.532 31.823 -0.141 0.000 0.984 102 V HN 0.628 nan 8.190 nan 0.000 0.478 103 F N 5.368 125.223 119.950 -0.158 0.000 2.334 103 F HA 0.453 5.021 4.527 0.068 0.000 0.367 103 F C -0.015 175.458 175.800 -0.545 0.000 1.115 103 F CA -0.576 57.231 58.000 -0.322 0.000 1.116 103 F CB 1.294 40.065 39.000 -0.382 0.000 1.230 103 F HN 0.313 nan 8.300 nan 0.000 0.484 104 L N 4.748 125.847 121.223 -0.206 0.000 2.288 104 L HA 0.598 4.980 4.340 0.070 0.000 0.283 104 L C 0.762 177.466 176.870 -0.276 0.000 1.072 104 L CA -0.252 54.480 54.840 -0.179 0.000 0.862 104 L CB 0.057 42.153 42.059 0.061 0.000 1.245 104 L HN 0.793 nan 8.230 nan 0.000 0.432 105 A N 3.506 126.095 122.820 -0.384 0.000 2.665 105 A HA -0.033 4.329 4.320 0.070 0.000 0.301 105 A C 0.689 178.118 177.584 -0.259 0.000 1.509 105 A CA 1.140 53.050 52.037 -0.211 0.000 0.789 105 A CB -2.062 16.810 19.000 -0.213 0.000 1.024 105 A HN 1.329 nan 8.150 nan 0.000 0.460 106 A N -1.089 121.578 122.820 -0.255 0.000 2.288 106 A HA 0.907 5.269 4.320 0.070 0.000 0.328 106 A C 0.046 177.632 177.584 0.002 0.000 1.123 106 A CA -0.625 51.345 52.037 -0.111 0.000 0.861 106 A CB 0.583 19.641 19.000 0.097 0.000 1.272 106 A HN 0.768 nan 8.150 nan 0.000 0.490 110 D N -1.872 118.546 120.400 0.029 0.000 2.825 110 D HA 0.373 5.055 4.640 0.070 0.000 0.327 110 D C 0.098 176.529 176.300 0.217 0.000 1.277 110 D CA 0.246 54.374 54.000 0.214 0.000 0.950 110 D CB 0.757 41.670 40.800 0.188 0.000 1.438 110 D HN 0.347 nan 8.370 nan 0.000 0.526 111 S N -1.346 114.497 115.700 0.238 0.000 2.554 111 S HA 0.087 4.599 4.470 0.070 0.000 0.227 111 S C 1.596 176.234 174.600 0.063 0.000 1.050 111 S CA 0.526 58.853 58.200 0.212 0.000 0.927 111 S CB -0.446 62.914 63.200 0.267 0.000 0.859 111 S HN 0.594 nan 8.310 nan 0.000 0.494 112 V N -0.014 119.864 119.914 -0.061 0.000 3.490 112 V HA 0.452 4.613 4.120 0.070 0.000 0.315 112 V C 0.032 175.809 176.094 -0.528 0.000 1.284 112 V CA -0.138 62.001 62.300 -0.269 0.000 1.233 112 V CB -1.554 30.053 31.823 -0.361 0.000 1.101 112 V HN 0.434 nan 8.190 nan 0.000 0.425 113 H N -0.651 118.369 119.070 -0.084 0.000 2.960 113 H HA 0.434 5.031 4.556 0.069 0.000 0.323 113 H C -0.641 174.692 175.328 0.008 0.000 1.326 113 H CA -0.990 54.971 56.048 -0.145 0.000 1.124 113 H CB 1.335 30.830 29.762 -0.445 0.000 1.853 113 H HN 0.265 nan 8.280 nan 0.000 0.536 114 N N -0.346 118.483 118.700 0.216 0.000 2.453 114 N HA 0.004 4.786 4.740 0.070 0.000 0.253 114 N C 0.453 176.097 175.510 0.223 0.000 1.252 114 N CA -0.049 53.097 53.050 0.159 0.000 0.917 114 N CB 0.663 39.239 38.487 0.148 0.000 1.117 114 N HN 0.339 nan 8.380 nan 0.000 0.442 115 S N -0.032 115.739 115.700 0.118 0.000 2.711 115 S HA -0.084 4.428 4.470 0.070 0.000 0.237 115 S C 1.055 175.825 174.600 0.283 0.000 0.971 115 S CA 0.411 58.722 58.200 0.186 0.000 0.964 115 S CB -0.373 62.737 63.200 -0.151 0.000 0.775 115 S HN 0.689 nan 8.310 nan 0.000 0.540 116 S N -1.012 114.844 115.700 0.260 0.000 2.893 116 S HA 0.262 4.774 4.470 0.070 0.000 0.258 116 S C 0.927 175.684 174.600 0.261 0.000 1.034 116 S CA -0.568 57.769 58.200 0.229 0.000 1.167 116 S CB -0.498 62.789 63.200 0.144 0.000 1.137 116 S HN 0.283 nan 8.310 nan 0.000 0.650 117 F N 4.299 124.349 119.950 0.167 0.000 2.027 117 F HA -0.236 4.332 4.527 0.068 0.000 0.297 117 F C 2.355 178.300 175.800 0.242 0.000 1.129 117 F CA 2.671 60.761 58.000 0.151 0.000 1.195 117 F CB -0.834 38.234 39.000 0.113 0.000 0.960 117 F HN 0.186 nan 8.300 nan 0.000 0.485 118 V N -0.324 119.841 119.914 0.418 0.000 2.250 118 V HA -0.326 3.835 4.120 0.070 0.000 0.250 118 V C 2.382 178.704 176.094 0.380 0.000 1.060 118 V CA 2.313 64.924 62.300 0.517 0.000 1.030 118 V CB -1.533 30.650 31.823 0.599 0.000 0.643 118 V HN 0.504 nan 8.190 nan 0.000 0.445 119 L N -0.121 121.166 121.223 0.107 0.000 2.083 119 L HA -0.147 4.235 4.340 0.070 0.000 0.209 119 L C 2.918 179.803 176.870 0.025 0.000 1.083 119 L CA 2.116 56.894 54.840 -0.103 0.000 0.752 119 L CB -0.742 41.203 42.059 -0.190 0.000 0.899 119 L HN 0.418 nan 8.230 nan 0.000 0.433 120 E N -0.452 119.750 120.200 0.003 0.000 2.051 120 E HA -0.225 4.167 4.350 0.070 0.000 0.192 120 E C 2.314 178.835 176.600 -0.131 0.000 0.991 120 E CA 0.973 57.338 56.400 -0.057 0.000 0.799 120 E CB -0.017 29.653 29.700 -0.050 0.000 0.748 120 E HN 0.444 nan 8.360 nan 0.000 0.449 121 Q N -0.161 119.515 119.800 -0.207 0.000 2.124 121 Q HA -0.182 4.200 4.340 0.070 0.000 0.202 121 Q C 2.002 177.858 176.000 -0.241 0.000 0.977 121 Q CA 1.149 56.780 55.803 -0.287 0.000 0.850 121 Q CB -0.433 28.000 28.738 -0.508 0.000 0.901 121 Q HN 0.439 nan 8.270 nan 0.000 0.429 122 Y N 1.721 121.816 120.300 -0.341 0.000 2.293 122 Y HA -0.183 4.409 4.550 0.069 0.000 0.291 122 Y C 1.926 177.633 175.900 -0.321 0.000 1.137 122 Y CA 1.709 59.371 58.100 -0.730 0.000 1.202 122 Y CB -0.263 37.818 38.460 -0.633 0.000 0.990 122 Y HN 0.144 nan 8.280 nan 0.000 0.537 123 N N 0.133 118.663 118.700 -0.284 0.000 2.354 123 N HA -0.120 4.662 4.740 0.070 0.000 0.179 123 N C 1.458 176.837 175.510 -0.219 0.000 1.021 123 N CA 1.550 54.472 53.050 -0.215 0.000 0.887 123 N CB -0.082 38.364 38.487 -0.068 0.000 0.974 123 N HN 0.545 nan 8.380 nan 0.000 0.437 124 E N -0.442 119.625 120.200 -0.221 0.000 2.170 124 E HA 0.041 4.433 4.350 0.070 0.000 0.191 124 E C 1.151 177.630 176.600 -0.202 0.000 0.981 124 E CA 0.478 56.769 56.400 -0.183 0.000 0.830 124 E CB 0.139 29.740 29.700 -0.165 0.000 0.775 124 E HN 0.353 nan 8.360 nan 0.000 0.470 125 R N 0.619 120.956 120.500 -0.273 0.000 2.356 125 R HA 0.120 4.502 4.340 0.070 0.000 0.234 125 R C -0.103 176.033 176.300 -0.273 0.000 0.929 125 R CA 0.302 56.255 56.100 -0.245 0.000 1.084 125 R CB 0.507 30.663 30.300 -0.240 0.000 1.105 125 R HN -0.117 nan 8.270 nan 0.000 0.515 126 T N 3.261 117.623 114.554 -0.320 0.000 2.815 126 T HA 0.264 4.656 4.350 0.070 0.000 0.289 126 T C -2.396 172.222 174.700 -0.137 0.000 1.000 126 T CA -1.483 60.432 62.100 -0.309 0.000 0.958 126 T CB 2.133 70.655 68.868 -0.577 0.000 0.944 126 T HN 0.005 nan 8.240 nan 0.000 0.442 127 P HA 0.212 nan 4.420 nan 0.000 0.269 127 P C 0.710 178.061 177.300 0.085 0.000 1.209 127 P CA -0.307 62.785 63.100 -0.013 0.000 0.776 127 P CB 0.818 32.507 31.700 -0.019 0.000 0.876 128 A N 3.228 126.121 122.820 0.122 0.000 1.978 128 A HA -0.216 4.146 4.320 0.070 0.000 0.220 128 A C 1.847 179.604 177.584 0.289 0.000 1.170 128 A CA 1.693 53.872 52.037 0.237 0.000 0.636 128 A CB -0.957 18.101 19.000 0.098 0.000 0.810 128 A HN 0.602 nan 8.150 nan 0.000 0.448 129 E N 0.256 120.554 120.200 0.163 0.000 2.265 129 E HA -0.145 4.247 4.350 0.070 0.000 0.196 129 E C 1.796 178.495 176.600 0.166 0.000 0.996 129 E CA 0.822 57.311 56.400 0.148 0.000 0.832 129 E CB -0.315 29.434 29.700 0.081 0.000 0.756 129 E HN 0.595 nan 8.360 nan 0.000 0.491 130 N N -0.314 118.456 118.700 0.117 0.000 2.289 130 N HA -0.140 4.641 4.740 0.070 0.000 0.184 130 N C 0.724 176.318 175.510 0.140 0.000 1.016 130 N CA 0.848 53.916 53.050 0.030 0.000 0.872 130 N CB -0.045 38.355 38.487 -0.145 0.000 0.973 130 N HN 0.318 nan 8.380 nan 0.000 0.433 131 W N 1.362 122.827 121.300 0.275 0.000 2.595 131 W HA 0.199 4.902 4.660 0.073 0.000 0.257 131 W C 1.593 178.303 176.519 0.319 0.000 1.267 131 W CA -0.225 57.306 57.345 0.309 0.000 1.300 131 W CB -0.179 29.431 29.460 0.250 0.000 1.120 131 W HN -0.044 nan 8.180 nan 0.000 0.618 132 L N -0.302 121.187 121.223 0.444 0.000 4.932 132 L HA -0.426 3.956 4.340 0.070 0.000 0.053 132 L C 1.168 178.195 176.870 0.262 0.000 3.391 132 L CA 1.996 57.033 54.840 0.328 0.000 1.344 132 L CB -1.215 41.064 42.059 0.367 0.000 3.088 132 L HN 0.107 nan 8.230 nan 0.000 0.942 133 D N -0.642 119.895 120.400 0.229 0.000 2.615 133 D HA 0.137 4.819 4.640 0.070 0.000 0.236 133 D C 0.002 176.346 176.300 0.073 0.000 1.233 133 D CA 0.063 54.145 54.000 0.136 0.000 0.829 133 D CB -0.005 40.854 40.800 0.098 0.000 1.024 133 D HN 0.247 nan 8.370 nan 0.000 0.490 134 T N 2.116 116.715 114.554 0.076 0.000 2.727 134 T HA 0.111 4.503 4.350 0.070 0.000 0.295 134 T C 0.361 174.907 174.700 -0.258 0.000 0.915 134 T CA -0.573 61.442 62.100 -0.141 0.000 1.066 134 T CB 0.729 69.492 68.868 -0.175 0.000 0.891 134 T HN 0.217 nan 8.240 nan 0.000 0.516 135 Q N 3.395 123.046 119.800 -0.248 0.000 2.307 135 Q HA 0.251 4.633 4.340 0.070 0.000 0.259 135 Q C -1.170 174.616 176.000 -0.357 0.000 0.998 135 Q CA -0.140 55.561 55.803 -0.170 0.000 0.923 135 Q CB 0.298 29.020 28.738 -0.027 0.000 1.196 135 Q HN 0.483 nan 8.270 nan 0.000 0.416 136 F N 3.749 123.636 119.950 -0.106 0.000 2.293 136 F HA 0.360 4.927 4.527 0.066 0.000 0.370 136 F C -0.277 175.470 175.800 -0.088 0.000 1.090 136 F CA -0.582 57.332 58.000 -0.144 0.000 1.133 136 F CB 0.771 39.632 39.000 -0.231 0.000 1.360 136 F HN 0.409 nan 8.300 nan 0.000 0.489 137 L N 5.884 127.141 121.223 0.057 0.000 2.325 137 L HA 0.547 4.929 4.340 0.070 0.000 0.279 137 L C -2.234 174.707 176.870 0.119 0.000 1.054 137 L CA -2.007 52.867 54.840 0.057 0.000 0.804 137 L CB 1.553 43.615 42.059 0.005 0.000 1.200 137 L HN 0.260 nan 8.230 nan 0.000 0.436 138 P HA 0.203 nan 4.420 nan 0.000 0.292 138 P C -1.280 176.120 177.300 0.167 0.000 1.283 138 P CA -0.250 62.902 63.100 0.087 0.000 0.835 138 P CB 1.163 32.871 31.700 0.014 0.000 1.017 139 Y N 0.161 120.442 120.300 -0.032 0.000 2.863 139 Y HA 0.571 5.154 4.550 0.054 0.000 0.254 139 Y C 0.432 176.325 175.900 -0.012 0.000 1.124 139 Y CA -0.646 57.439 58.100 -0.025 0.000 1.203 139 Y CB -0.273 38.168 38.460 -0.032 0.000 1.269 139 Y HN 0.366 nan 8.280 nan 0.000 0.586 140 G N 1.151 109.758 108.800 -0.322 0.000 3.410 140 G HA2 0.681 4.683 3.960 0.070 0.000 0.189 140 G HA3 0.681 4.683 3.960 0.070 0.000 0.189 140 G C -0.646 174.178 174.900 -0.127 0.000 1.404 140 G CA -0.258 44.671 45.100 -0.284 0.000 0.898 140 G HN 0.628 nan 8.290 nan 0.000 0.650 141 S N -1.240 114.395 115.700 -0.108 0.000 2.611 141 S HA 0.496 5.008 4.470 0.070 0.000 0.268 141 S C -2.570 171.994 174.600 -0.059 0.000 1.156 141 S CA -0.594 57.567 58.200 -0.065 0.000 0.817 141 S CB 1.978 65.150 63.200 -0.046 0.000 1.122 141 S HN 0.347 nan 8.310 nan 0.000 0.466 142 P HA -0.058 nan 4.420 nan 0.000 0.228 142 P C 0.391 177.670 177.300 -0.035 0.000 1.151 142 P CA 1.239 64.315 63.100 -0.039 0.000 0.770 142 P CB -0.260 31.422 31.700 -0.030 0.000 0.786 143 E N -0.559 119.621 120.200 -0.034 0.000 2.538 143 E HA 0.218 4.610 4.350 0.070 0.000 0.207 143 E C 0.271 176.852 176.600 -0.031 0.000 1.002 143 E CA -0.172 56.211 56.400 -0.028 0.000 0.952 143 E CB 0.339 30.026 29.700 -0.022 0.000 1.031 143 E HN 0.030 nan 8.360 nan 0.000 0.476 144 E N 1.447 121.620 120.200 -0.045 0.000 3.152 144 E HA 0.098 4.490 4.350 0.070 0.000 0.320 144 E C -2.726 173.817 176.600 -0.096 0.000 1.108 144 E CA -1.678 54.689 56.400 -0.054 0.000 1.032 144 E CB 0.474 30.147 29.700 -0.045 0.000 1.351 144 E HN -0.081 nan 8.360 nan 0.000 0.391 145 P HA 0.042 nan 4.420 nan 0.000 0.260 145 P C -0.512 176.674 177.300 -0.191 0.000 1.207 145 P CA 0.269 63.293 63.100 -0.126 0.000 0.780 145 P CB 0.428 32.075 31.700 -0.087 0.000 0.789 146 L N 4.247 125.258 121.223 -0.353 0.000 2.333 146 L HA 0.434 4.816 4.340 0.070 0.000 0.280 146 L C 0.402 176.942 176.870 -0.549 0.000 1.004 146 L CA -0.198 54.262 54.840 -0.633 0.000 0.820 146 L CB 1.926 43.195 42.059 -1.317 0.000 1.247 146 L HN 0.236 nan 8.230 nan 0.000 0.416 147 T N 0.869 115.319 114.554 -0.174 0.000 2.812 147 T HA 0.434 4.826 4.350 0.070 0.000 0.282 147 T C -0.049 174.784 174.700 0.222 0.000 0.990 147 T CA -0.687 61.459 62.100 0.077 0.000 0.960 147 T CB 1.737 70.603 68.868 -0.002 0.000 0.948 147 T HN 0.657 nan 8.240 nan 0.000 0.438 151 F N 4.536 124.216 119.950 -0.449 0.000 2.541 151 F HA 0.473 5.045 4.527 0.074 0.000 0.378 151 F C 1.366 176.855 175.800 -0.517 0.000 1.068 151 F CA 0.132 57.904 58.000 -0.381 0.000 1.199 151 F CB 0.002 38.978 39.000 -0.039 0.000 1.091 151 F HN 0.553 nan 8.300 nan 0.000 0.555 152 G N 4.356 113.098 108.800 -0.095 0.000 2.634 152 G HA2 0.274 4.276 3.960 0.070 0.000 0.255 152 G HA3 0.274 4.276 3.960 0.070 0.000 0.255 152 G C -1.516 173.352 174.900 -0.053 0.000 1.205 152 G CA -1.071 43.958 45.100 -0.118 0.000 0.884 152 G HN 0.434 nan 8.290 nan 0.000 0.549 153 P HA -0.121 nan 4.420 nan 0.000 0.216 153 P C 1.378 178.600 177.300 -0.131 0.000 1.150 153 P CA 1.277 64.314 63.100 -0.104 0.000 0.837 153 P CB 0.284 31.930 31.700 -0.090 0.000 0.786 154 K N -0.897 119.444 120.400 -0.098 0.000 2.001 154 K HA -0.127 4.235 4.320 0.070 0.000 0.208 154 K C 2.220 178.702 176.600 -0.196 0.000 1.048 154 K CA 1.261 57.412 56.287 -0.227 0.000 0.932 154 K CB -0.803 31.702 32.500 0.008 0.000 0.715 154 K HN 0.068 nan 8.250 nan 0.000 0.437 155 F N 1.884 121.785 119.950 -0.081 0.000 2.161 155 F HA -0.225 4.346 4.527 0.072 0.000 0.300 155 F C 1.967 177.722 175.800 -0.075 0.000 1.089 155 F CA 0.941 58.928 58.000 -0.021 0.000 1.282 155 F CB -0.164 38.880 39.000 0.073 0.000 1.010 155 F HN -0.082 nan 8.300 nan 0.000 0.485 156 L N 0.413 121.700 121.223 0.107 0.000 2.083 156 L HA -0.043 4.339 4.340 0.070 0.000 0.209 156 L C 2.351 179.197 176.870 -0.041 0.000 1.083 156 L CA 2.049 56.908 54.840 0.031 0.000 0.752 156 L CB -1.255 40.776 42.059 -0.046 0.000 0.899 156 L HN 0.219 nan 8.230 nan 0.000 0.433 157 A N -2.830 119.880 122.820 -0.184 0.000 2.147 157 A HA -0.019 4.343 4.320 0.070 0.000 0.211 157 A C 1.627 179.178 177.584 -0.055 0.000 1.160 157 A CA 0.486 52.431 52.037 -0.154 0.000 0.781 157 A CB -0.477 18.360 19.000 -0.271 0.000 0.842 157 A HN 0.559 nan 8.150 nan 0.000 0.475 158 H N -0.836 118.180 119.070 -0.091 0.000 2.740 158 H HA 0.257 4.855 4.556 0.070 0.000 0.265 158 H C 0.889 176.079 175.328 -0.229 0.000 0.978 158 H CA 0.621 56.598 56.048 -0.118 0.000 1.198 158 H CB 0.580 30.294 29.762 -0.081 0.000 1.467 158 H HN 0.331 nan 8.280 nan 0.000 0.511 159 K N 0.051 120.260 120.400 -0.318 0.000 2.511 159 K HA 0.305 4.667 4.320 0.070 0.000 0.209 159 K C 1.421 177.746 176.600 -0.457 0.000 1.301 159 K CA 0.176 56.137 56.287 -0.543 0.000 0.967 159 K CB 1.381 33.151 32.500 -1.218 0.000 1.109 159 K HN 0.166 nan 8.250 nan 0.000 0.561 160 L N -1.295 119.747 121.223 -0.301 0.000 2.730 160 L HA 0.231 4.613 4.340 0.070 0.000 0.236 160 L C 0.666 177.478 176.870 -0.098 0.000 1.061 160 L CA 0.320 55.085 54.840 -0.125 0.000 0.898 160 L CB 0.252 42.318 42.059 0.012 0.000 1.270 160 L HN -0.057 nan 8.230 nan 0.000 0.500 161 Y N 0.866 121.128 120.300 -0.063 0.000 2.660 161 Y HA 0.100 4.691 4.550 0.069 0.000 0.254 161 Y C 2.174 178.066 175.900 -0.014 0.000 1.176 161 Y CA -0.838 57.254 58.100 -0.013 0.000 1.195 161 Y CB 0.073 38.541 38.460 0.013 0.000 1.190 161 Y HN 0.144 nan 8.280 nan 0.000 0.535 162 Q N 0.712 120.562 119.800 0.083 0.000 2.368 162 Q HA -0.118 4.264 4.340 0.070 0.000 0.210 162 Q C 0.567 176.595 176.000 0.047 0.000 0.982 162 Q CA 1.711 57.556 55.803 0.071 0.000 0.884 162 Q CB -0.187 28.576 28.738 0.041 0.000 0.933 162 Q HN 0.591 nan 8.270 nan 0.000 0.460 163 L N 0.142 121.379 121.223 0.025 0.000 2.857 163 L HA 0.294 4.675 4.340 0.070 0.000 0.249 163 L C 0.046 176.927 176.870 0.018 0.000 1.172 163 L CA -0.567 54.279 54.840 0.011 0.000 0.980 163 L CB 0.827 42.878 42.059 -0.014 0.000 1.299 163 L HN 0.084 nan 8.230 nan 0.000 0.535 164 C N -0.005 119.328 119.300 0.055 0.000 2.358 164 C HA 0.462 4.964 4.460 0.070 0.000 0.354 164 C C 1.252 176.304 174.990 0.103 0.000 1.183 164 C CA -0.895 58.172 59.018 0.082 0.000 2.150 164 C CB 1.569 29.395 27.740 0.144 0.000 2.361 164 C HN 0.527 nan 8.230 nan 0.000 0.535 165 S N 2.898 118.655 115.700 0.095 0.000 2.584 165 S HA 0.136 4.648 4.470 0.070 0.000 0.270 165 S C -1.301 173.353 174.600 0.090 0.000 1.346 165 S CA -0.414 57.835 58.200 0.081 0.000 1.018 165 S CB 0.320 63.565 63.200 0.074 0.000 0.899 165 S HN 0.713 nan 8.310 nan 0.000 0.542 166 P HA -0.111 nan 4.420 nan 0.000 0.217 166 P C 0.918 178.244 177.300 0.043 0.000 1.150 166 P CA 1.270 64.396 63.100 0.043 0.000 0.832 166 P CB 0.008 31.724 31.700 0.028 0.000 0.787 167 E N 0.401 120.633 120.200 0.055 0.000 2.070 167 E HA -0.182 4.210 4.350 0.070 0.000 0.197 167 E C 1.935 178.586 176.600 0.086 0.000 1.004 167 E CA 1.458 57.892 56.400 0.057 0.000 0.805 167 E CB -0.964 28.778 29.700 0.070 0.000 0.744 167 E HN 0.243 nan 8.360 nan 0.000 0.451 168 D N -0.289 120.201 120.400 0.150 0.000 2.218 168 D HA -0.128 4.554 4.640 0.070 0.000 0.204 168 D C 1.826 178.238 176.300 0.186 0.000 0.976 168 D CA 0.506 54.655 54.000 0.248 0.000 0.853 168 D CB -0.055 40.936 40.800 0.318 0.000 0.939 168 D HN 0.077 nan 8.370 nan 0.000 0.481 169 L N 0.815 122.079 121.223 0.069 0.000 2.044 169 L HA 0.016 4.397 4.340 0.070 0.000 0.205 169 L C 2.208 178.993 176.870 -0.142 0.000 1.075 169 L CA 1.553 56.321 54.840 -0.120 0.000 0.747 169 L CB -0.806 41.204 42.059 -0.080 0.000 0.903 169 L HN -0.055 nan 8.230 nan 0.000 0.435 170 A N -0.485 122.289 122.820 -0.076 0.000 1.892 170 A HA -0.261 4.101 4.320 0.070 0.000 0.218 170 A C 2.265 179.770 177.584 -0.132 0.000 1.188 170 A CA 2.201 54.182 52.037 -0.092 0.000 0.631 170 A CB -1.135 17.829 19.000 -0.060 0.000 0.822 170 A HN 0.474 nan 8.150 nan 0.000 0.447 171 L N -0.307 120.850 121.223 -0.110 0.000 1.970 171 L HA -0.144 4.238 4.340 0.070 0.000 0.212 171 L C 2.792 179.466 176.870 -0.327 0.000 1.071 171 L CA 2.514 57.235 54.840 -0.198 0.000 0.751 171 L CB -0.876 41.127 42.059 -0.094 0.000 0.889 171 L HN 0.367 nan 8.230 nan 0.000 0.432 172 A N -1.785 120.918 122.820 -0.196 0.000 1.902 172 A HA -0.197 4.164 4.320 0.070 0.000 0.217 172 A C 2.372 179.802 177.584 -0.255 0.000 1.181 172 A CA 1.948 53.867 52.037 -0.197 0.000 0.623 172 A CB -1.015 17.872 19.000 -0.187 0.000 0.818 172 A HN 0.525 nan 8.150 nan 0.000 0.443 173 S N 0.158 115.713 115.700 -0.243 0.000 2.440 173 S HA -0.127 4.385 4.470 0.070 0.000 0.238 173 S C 2.034 176.542 174.600 -0.153 0.000 1.010 173 S CA 1.653 59.740 58.200 -0.187 0.000 0.972 173 S CB -0.279 62.826 63.200 -0.158 0.000 0.774 173 S HN 0.891 nan 8.310 nan 0.000 0.501 174 S N -0.266 115.317 115.700 -0.196 0.000 2.511 174 S HA 0.324 4.836 4.470 0.070 0.000 0.214 174 S C 1.331 175.792 174.600 -0.232 0.000 0.997 174 S CA -0.225 57.868 58.200 -0.179 0.000 0.908 174 S CB -0.070 63.022 63.200 -0.180 0.000 0.803 174 S HN 0.377 nan 8.310 nan 0.000 0.504 175 L N 1.729 122.740 121.223 -0.352 0.000 2.537 175 L HA 0.318 4.700 4.340 0.070 0.000 0.224 175 L C 0.590 177.372 176.870 -0.147 0.000 1.065 175 L CA -0.115 54.460 54.840 -0.442 0.000 0.860 175 L CB 0.024 41.375 42.059 -1.180 0.000 1.086 175 L HN 0.247 nan 8.230 nan 0.000 0.482 176 V N 0.218 120.096 119.914 -0.060 0.000 2.752 176 V HA 0.027 4.189 4.120 0.070 0.000 0.306 176 V C 0.035 176.291 176.094 0.270 0.000 1.099 176 V CA -0.116 62.243 62.300 0.098 0.000 1.240 176 V CB -0.174 31.655 31.823 0.011 0.000 0.887 176 V HN 0.291 nan 8.190 nan 0.000 0.499 177 R N 4.685 125.370 120.500 0.308 0.000 2.837 177 R HA 0.593 4.975 4.340 0.070 0.000 0.271 177 R C -2.692 173.741 176.300 0.222 0.000 0.993 177 R CA -2.084 54.150 56.100 0.223 0.000 0.931 177 R CB 2.405 32.766 30.300 0.101 0.000 1.206 177 R HN 0.580 nan 8.270 nan 0.000 0.474 178 P HA 0.013 nan 4.420 nan 0.000 0.270 178 P C -0.635 176.619 177.300 -0.078 0.000 1.223 178 P CA 0.134 63.155 63.100 -0.131 0.000 0.785 178 P CB 1.370 32.784 31.700 -0.476 0.000 0.923 179 S N -0.112 115.502 115.700 -0.145 0.000 3.211 179 S HA 0.714 5.226 4.470 0.070 0.000 0.320 179 S C -1.401 173.006 174.600 -0.322 0.000 1.225 179 S CA -0.040 58.048 58.200 -0.187 0.000 1.044 179 S CB 0.586 63.734 63.200 -0.086 0.000 1.410 179 S HN 0.751 nan 8.310 nan 0.000 0.640 180 S N -0.304 115.121 115.700 -0.458 0.000 2.595 180 S HA 0.489 5.001 4.470 0.070 0.000 0.270 180 S C -0.008 174.290 174.600 -0.504 0.000 1.145 180 S CA -0.806 57.054 58.200 -0.566 0.000 0.825 180 S CB 0.533 63.193 63.200 -0.901 0.000 1.107 180 S HN 0.576 nan 8.310 nan 0.000 0.461 181 L N -0.195 120.867 121.223 -0.268 0.000 2.307 181 L HA 0.401 4.783 4.340 0.070 0.000 0.211 181 L C -0.081 176.882 176.870 0.156 0.000 1.099 181 L CA 0.354 55.206 54.840 0.019 0.000 0.816 181 L CB -0.587 41.514 42.059 0.070 0.000 0.952 181 L HN 0.718 nan 8.230 nan 0.000 0.455 185 D N 1.163 121.632 120.400 0.115 0.000 2.178 185 D HA -0.063 4.619 4.640 0.070 0.000 0.201 185 D C 1.658 177.997 176.300 0.066 0.000 0.980 185 D CA 1.253 55.327 54.000 0.124 0.000 0.842 185 D CB 0.109 41.057 40.800 0.247 0.000 0.948 185 D HN 0.204 nan 8.370 nan 0.000 0.472 186 L N 0.091 121.383 121.223 0.116 0.000 2.044 186 L HA -0.094 4.288 4.340 0.070 0.000 0.205 186 L C 2.731 179.586 176.870 -0.026 0.000 1.075 186 L CA 1.128 56.002 54.840 0.057 0.000 0.747 186 L CB -0.678 41.490 42.059 0.181 0.000 0.903 186 L HN 0.144 nan 8.230 nan 0.000 0.435 187 S N 0.381 116.092 115.700 0.019 0.000 2.387 187 S HA -0.245 4.266 4.470 0.070 0.000 0.230 187 S C 1.679 176.263 174.600 -0.028 0.000 1.035 187 S CA 1.385 59.592 58.200 0.012 0.000 1.014 187 S CB -0.359 62.852 63.200 0.019 0.000 0.836 187 S HN 0.343 nan 8.310 nan 0.000 0.466 188 K N 1.444 121.811 120.400 -0.055 0.000 2.410 188 K HA 0.581 4.943 4.320 0.070 0.000 0.200 188 K C 0.329 176.842 176.600 -0.145 0.000 1.023 188 K CA 0.328 56.571 56.287 -0.075 0.000 1.149 188 K CB 0.679 33.148 32.500 -0.053 0.000 0.859 188 K HN 0.523 nan 8.250 nan 0.000 0.514 189 A N 0.790 123.467 122.820 -0.238 0.000 2.347 189 A HA 0.761 5.123 4.320 0.070 0.000 0.301 189 A C -1.051 176.271 177.584 -0.436 0.000 1.163 189 A CA -0.621 51.152 52.037 -0.440 0.000 0.860 189 A CB 1.065 19.540 19.000 -0.874 0.000 1.367 189 A HN 0.004 nan 8.150 nan 0.000 0.461 190 K N -0.032 120.050 120.400 -0.529 0.000 2.803 190 K HA 0.439 4.801 4.320 0.070 0.000 0.229 190 K C -1.558 174.810 176.600 -0.387 0.000 1.084 190 K CA -0.073 55.996 56.287 -0.363 0.000 1.063 190 K CB -0.047 32.343 32.500 -0.183 0.000 1.254 190 K HN 0.563 nan 8.250 nan 0.000 0.551 191 Y N 1.360 121.321 120.300 -0.565 0.000 2.510 191 Y HA 0.309 4.894 4.550 0.058 0.000 0.273 191 Y C -0.030 175.462 175.900 -0.679 0.000 1.119 191 Y CA -0.181 57.494 58.100 -0.708 0.000 1.286 191 Y CB 0.239 38.102 38.460 -0.996 0.000 1.061 191 Y HN 0.236 nan 8.280 nan 0.000 0.542 192 F N -0.557 119.414 119.950 0.035 0.000 2.458 192 F HA 0.576 5.148 4.527 0.074 0.000 0.336 192 F C 0.238 176.067 175.800 0.049 0.000 1.114 192 F CA -1.679 56.281 58.000 -0.066 0.000 0.987 192 F CB 1.194 39.932 39.000 -0.437 0.000 1.130 192 F HN -0.416 nan 8.300 nan 0.000 0.458 193 T N 1.268 116.010 114.554 0.312 0.000 2.912 193 T HA 0.159 4.551 4.350 0.070 0.000 0.288 193 T C 0.533 175.390 174.700 0.262 0.000 1.030 193 T CA -0.447 61.783 62.100 0.217 0.000 1.020 193 T CB 2.164 71.122 68.868 0.149 0.000 1.056 193 T HN 0.651 nan 8.240 nan 0.000 0.480 194 D N 0.809 121.309 120.400 0.168 0.000 2.117 194 D HA -0.091 4.591 4.640 0.070 0.000 0.198 194 D C 1.596 177.954 176.300 0.098 0.000 0.982 194 D CA 1.283 55.362 54.000 0.132 0.000 0.828 194 D CB 0.299 41.141 40.800 0.070 0.000 0.967 194 D HN 0.540 nan 8.370 nan 0.000 0.464 195 E N -0.348 119.901 120.200 0.082 0.000 2.150 195 E HA -0.067 4.325 4.350 0.070 0.000 0.193 195 E C 2.083 178.724 176.600 0.069 0.000 0.985 195 E CA 0.893 57.328 56.400 0.058 0.000 0.814 195 E CB 0.133 29.860 29.700 0.045 0.000 0.752 195 E HN 0.295 nan 8.360 nan 0.000 0.466 196 R N -0.993 119.575 120.500 0.113 0.000 2.064 196 R HA 0.137 4.519 4.340 0.070 0.000 0.210 196 R C 2.201 178.607 176.300 0.177 0.000 1.221 196 R CA 0.610 56.785 56.100 0.126 0.000 1.055 196 R CB -0.711 29.668 30.300 0.131 0.000 0.946 196 R HN 0.158 nan 8.270 nan 0.000 0.459 197 F N 2.029 122.046 119.950 0.112 0.000 2.102 197 F HA 0.009 4.581 4.527 0.074 0.000 0.298 197 F C 2.054 177.902 175.800 0.081 0.000 1.105 197 F CA 1.772 59.849 58.000 0.127 0.000 1.239 197 F CB -0.716 38.407 39.000 0.206 0.000 0.991 197 F HN 0.067 nan 8.300 nan 0.000 0.474 198 G N -0.716 108.081 108.800 -0.006 0.000 2.448 198 G HA2 -0.264 3.738 3.960 0.070 0.000 0.219 198 G HA3 -0.264 3.738 3.960 0.070 0.000 0.219 198 G C 1.698 176.517 174.900 -0.135 0.000 1.127 198 G CA 1.012 46.025 45.100 -0.144 0.000 0.766 198 G HN 0.530 nan 8.290 nan 0.000 0.552 199 S N -0.364 115.299 115.700 -0.062 0.000 2.474 199 S HA 0.097 4.609 4.470 0.070 0.000 0.235 199 S C 0.848 175.409 174.600 -0.065 0.000 0.997 199 S CA 0.127 58.301 58.200 -0.044 0.000 0.949 199 S CB -0.090 63.107 63.200 -0.004 0.000 0.766 199 S HN -0.004 nan 8.310 nan 0.000 0.517 200 V N 4.522 124.367 119.914 -0.114 0.000 2.408 200 V HA 0.187 4.349 4.120 0.070 0.000 0.267 200 V C 0.490 176.516 176.094 -0.114 0.000 1.047 200 V CA -0.997 61.245 62.300 -0.098 0.000 0.937 200 V CB 0.333 32.103 31.823 -0.088 0.000 0.999 200 V HN 0.531 nan 8.190 nan 0.000 0.472 201 K N 6.446 126.809 120.400 -0.061 0.000 2.484 201 K HA 0.240 4.602 4.320 0.070 0.000 0.280 201 K C -0.078 176.511 176.600 -0.018 0.000 1.013 201 K CA -0.158 56.102 56.287 -0.045 0.000 1.029 201 K CB 0.418 32.900 32.500 -0.030 0.000 0.902 201 K HN 0.770 nan 8.250 nan 0.000 0.481 202 R N 0.908 121.419 120.500 0.018 0.000 2.711 202 R HA 0.595 4.977 4.340 0.070 0.000 0.284 202 R C -1.111 175.279 176.300 0.150 0.000 0.968 202 R CA -1.185 55.004 56.100 0.148 0.000 0.924 202 R CB 1.558 32.044 30.300 0.311 0.000 1.162 202 R HN 0.334 nan 8.270 nan 0.000 0.465 203 V N 2.028 122.063 119.914 0.201 0.000 2.656 203 V HA 0.372 4.533 4.120 0.070 0.000 0.307 203 V C -1.463 174.804 176.094 0.289 0.000 1.051 203 V CA -0.903 61.496 62.300 0.165 0.000 0.893 203 V CB 1.635 33.494 31.823 0.059 0.000 0.999 203 V HN 0.696 nan 8.190 nan 0.000 0.426 204 Y N 4.416 124.787 120.300 0.118 0.000 2.350 204 Y HA 0.658 5.250 4.550 0.070 0.000 0.338 204 Y C -0.363 175.577 175.900 0.066 0.000 0.961 204 Y CA -1.131 57.047 58.100 0.130 0.000 1.100 204 Y CB 1.657 40.155 38.460 0.063 0.000 1.179 204 Y HN 0.556 nan 8.280 nan 0.000 0.454 205 I N 7.383 128.017 120.570 0.107 0.000 2.306 205 I HA 0.258 4.470 4.170 0.070 0.000 0.288 205 I C -0.559 175.668 176.117 0.184 0.000 1.036 205 I CA -0.835 60.533 61.300 0.113 0.000 1.221 205 I CB 0.786 38.789 38.000 0.006 0.000 1.385 205 I HN 0.276 nan 8.210 nan 0.000 0.472 206 V N 5.503 125.577 119.914 0.267 0.000 2.686 206 V HA 0.050 4.212 4.120 0.070 0.000 0.295 206 V C 0.161 176.324 176.094 0.115 0.000 1.055 206 V CA -0.208 62.237 62.300 0.241 0.000 1.050 206 V CB 1.336 33.248 31.823 0.148 0.000 0.984 206 V HN 0.800 nan 8.190 nan 0.000 0.482 207 C N 4.078 123.438 119.300 0.100 0.000 2.492 207 C HA 0.257 4.759 4.460 0.070 0.000 0.284 207 C C 1.925 176.943 174.990 0.046 0.000 1.082 207 C CA -0.115 58.930 59.018 0.044 0.000 1.555 207 C CB -0.399 27.346 27.740 0.008 0.000 1.798 207 C HN 1.132 nan 8.230 nan 0.000 0.413 208 T N -0.533 114.044 114.554 0.038 0.000 2.653 208 T HA -0.237 4.154 4.350 0.070 0.000 0.267 208 T C 1.014 175.728 174.700 0.023 0.000 1.037 208 T CA 1.841 63.960 62.100 0.031 0.000 1.159 208 T CB -0.123 68.757 68.868 0.020 0.000 0.859 208 T HN 0.618 nan 8.240 nan 0.000 0.449 209 E N 1.897 122.104 120.200 0.011 0.000 2.359 209 E HA 0.181 4.573 4.350 0.070 0.000 0.187 209 E C 0.035 176.635 176.600 0.000 0.000 1.081 209 E CA -0.127 56.274 56.400 0.002 0.000 0.929 209 E CB -0.510 29.185 29.700 -0.008 0.000 1.086 209 E HN 0.628 nan 8.360 nan 0.000 0.462 210 D N 1.164 121.576 120.400 0.020 0.000 2.371 210 D HA 0.031 4.713 4.640 0.070 0.000 0.256 210 D C 0.525 176.824 176.300 -0.002 0.000 1.193 210 D CA 0.155 54.175 54.000 0.033 0.000 0.881 210 D CB 0.718 41.573 40.800 0.091 0.000 1.143 210 D HN -0.068 nan 8.370 nan 0.000 0.473 211 K N 1.812 122.176 120.400 -0.060 0.000 2.353 211 K HA 0.158 4.520 4.320 0.070 0.000 0.195 211 K C 1.632 178.118 176.600 -0.190 0.000 1.031 211 K CA -0.052 56.169 56.287 -0.110 0.000 1.079 211 K CB 0.947 33.370 32.500 -0.130 0.000 0.857 211 K HN 0.407 nan 8.250 nan 0.000 0.535 212 G N 1.023 109.676 108.800 -0.246 0.000 2.441 212 G HA2 0.061 4.063 3.960 0.070 0.000 0.212 212 G HA3 0.061 4.063 3.960 0.070 0.000 0.212 212 G C 0.615 175.423 174.900 -0.154 0.000 1.164 212 G CA 0.207 45.094 45.100 -0.354 0.000 0.811 212 G HN 0.083 nan 8.290 nan 0.000 0.535 213 I N 2.966 123.483 120.570 -0.088 0.000 2.537 213 I HA 0.249 4.461 4.170 0.070 0.000 0.276 213 I C -2.333 173.868 176.117 0.139 0.000 1.063 213 I CA -2.129 59.212 61.300 0.067 0.000 1.144 213 I CB 2.359 40.338 38.000 -0.035 0.000 1.252 213 I HN -0.025 nan 8.210 nan 0.000 0.480 214 P HA -0.118 nan 4.420 nan 0.000 0.264 214 P C 0.670 178.072 177.300 0.170 0.000 1.179 214 P CA 0.432 63.606 63.100 0.124 0.000 0.763 214 P CB 1.019 32.778 31.700 0.098 0.000 0.806 215 E N 2.021 122.290 120.200 0.115 0.000 2.130 215 E HA -0.286 4.106 4.350 0.070 0.000 0.196 215 E C 1.207 177.875 176.600 0.114 0.000 0.998 215 E CA 1.633 58.096 56.400 0.104 0.000 0.806 215 E CB -0.076 29.664 29.700 0.066 0.000 0.738 215 E HN 0.385 nan 8.360 nan 0.000 0.459 216 E N 0.136 120.413 120.200 0.129 0.000 2.023 216 E HA -0.190 4.202 4.350 0.070 0.000 0.196 216 E C 1.637 178.366 176.600 0.215 0.000 1.003 216 E CA 1.566 58.050 56.400 0.141 0.000 0.809 216 E CB -0.542 29.234 29.700 0.127 0.000 0.755 216 E HN 0.376 nan 8.360 nan 0.000 0.449 217 F N 1.369 121.401 119.950 0.136 0.000 2.269 217 F HA -0.164 4.405 4.527 0.069 0.000 0.301 217 F C 2.039 177.988 175.800 0.249 0.000 1.082 217 F CA 1.356 59.493 58.000 0.229 0.000 1.360 217 F CB 0.011 39.159 39.000 0.247 0.000 1.041 217 F HN 0.016 nan 8.300 nan 0.000 0.512 218 Q N -0.230 119.672 119.800 0.170 0.000 2.079 218 Q HA -0.145 4.237 4.340 0.070 0.000 0.200 218 Q C 2.269 178.103 176.000 -0.277 0.000 0.974 218 Q CA 1.372 57.159 55.803 -0.025 0.000 0.840 218 Q CB -0.130 28.677 28.738 0.114 0.000 0.898 218 Q HN 0.428 nan 8.270 nan 0.000 0.430 219 R N -0.711 119.717 120.500 -0.121 0.000 2.115 219 R HA -0.136 4.246 4.340 0.070 0.000 0.226 219 R C 1.844 178.048 176.300 -0.160 0.000 1.100 219 R CA 1.069 57.075 56.100 -0.156 0.000 0.980 219 R CB -0.334 29.938 30.300 -0.047 0.000 0.875 219 R HN 0.373 nan 8.270 nan 0.000 0.445 220 W N 2.734 123.883 121.300 -0.251 0.000 2.358 220 W HA -0.159 4.542 4.660 0.068 0.000 0.303 220 W C 1.824 178.162 176.519 -0.301 0.000 1.208 220 W CA 1.276 58.476 57.345 -0.241 0.000 1.274 220 W CB -0.070 29.252 29.460 -0.230 0.000 1.138 220 W HN 0.016 nan 8.180 nan 0.000 0.515 221 Q N 0.094 119.516 119.800 -0.630 0.000 2.226 221 Q HA -0.188 4.194 4.340 0.070 0.000 0.204 221 Q C 2.124 177.738 176.000 -0.643 0.000 0.975 221 Q CA 1.819 57.143 55.803 -0.798 0.000 0.866 221 Q CB -0.375 28.083 28.738 -0.466 0.000 0.915 221 Q HN 0.453 nan 8.270 nan 0.000 0.440 222 I N 0.742 120.973 120.570 -0.565 0.000 2.353 222 I HA -0.237 3.975 4.170 0.070 0.000 0.248 222 I C 1.471 177.380 176.117 -0.347 0.000 1.119 222 I CA 0.853 61.897 61.300 -0.427 0.000 1.417 222 I CB -0.112 37.662 38.000 -0.376 0.000 1.078 222 I HN 0.097 nan 8.210 nan 0.000 0.421 223 D N 0.488 120.655 120.400 -0.387 0.000 2.091 223 D HA -0.172 4.510 4.640 0.070 0.000 0.199 223 D C 1.896 177.988 176.300 -0.346 0.000 0.980 223 D CA 1.019 54.837 54.000 -0.303 0.000 0.831 223 D CB -0.635 40.022 40.800 -0.239 0.000 0.987 223 D HN 0.268 nan 8.370 nan 0.000 0.460 224 N N 0.603 118.937 118.700 -0.609 0.000 2.018 224 N HA -0.167 4.615 4.740 0.070 0.000 0.196 224 N C 1.755 177.096 175.510 -0.282 0.000 1.043 224 N CA 1.327 54.076 53.050 -0.503 0.000 0.856 224 N CB 0.001 37.908 38.487 -0.966 0.000 1.042 224 N HN 0.055 nan 8.380 nan 0.000 0.423 225 I N -0.283 120.098 120.570 -0.315 0.000 2.405 225 I HA 0.222 4.434 4.170 0.070 0.000 0.236 225 I C 1.203 177.227 176.117 -0.155 0.000 1.071 225 I CA 1.164 62.358 61.300 -0.177 0.000 1.398 225 I CB -0.645 37.259 38.000 -0.161 0.000 1.162 225 I HN 0.377 nan 8.210 nan 0.000 0.432 226 G N 0.201 108.890 108.800 -0.185 0.000 2.528 226 G HA2 0.351 4.353 3.960 0.070 0.000 0.681 226 G HA3 0.351 4.353 3.960 0.070 0.000 0.681 226 G C -1.094 173.736 174.900 -0.117 0.000 1.340 226 G CA -0.542 44.474 45.100 -0.141 0.000 0.855 226 G HN 0.789 nan 8.290 nan 0.000 0.649 227 V N -1.507 118.356 119.914 -0.085 0.000 3.114 227 V HA 0.896 5.058 4.120 0.070 0.000 0.308 227 V C 0.900 176.977 176.094 -0.028 0.000 1.168 227 V CA 0.424 62.700 62.300 -0.039 0.000 1.015 227 V CB 1.457 33.282 31.823 0.003 0.000 1.050 227 V HN 1.215 nan 8.190 nan 0.000 0.433 228 T N 1.198 115.745 114.554 -0.011 0.000 2.985 228 T HA 0.136 4.528 4.350 0.070 0.000 0.266 228 T C 0.458 175.152 174.700 -0.011 0.000 1.076 228 T CA 1.820 63.910 62.100 -0.017 0.000 1.135 228 T CB -0.198 68.659 68.868 -0.019 0.000 0.890 228 T HN 0.867 nan 8.240 nan 0.000 0.480 229 E N -0.598 119.607 120.200 0.007 0.000 2.375 229 E HA 0.571 4.963 4.350 0.070 0.000 0.280 229 E C -2.071 174.553 176.600 0.040 0.000 0.972 229 E CA -0.734 55.672 56.400 0.010 0.000 0.782 229 E CB 1.867 31.566 29.700 -0.001 0.000 1.229 229 E HN 0.088 nan 8.360 nan 0.000 0.439 230 A N 5.301 128.140 122.820 0.032 0.000 2.363 230 A HA 0.520 4.882 4.320 0.070 0.000 0.296 230 A C -0.737 176.880 177.584 0.055 0.000 1.237 230 A CA -0.649 51.424 52.037 0.059 0.000 0.773 230 A CB 0.287 19.295 19.000 0.014 0.000 1.153 230 A HN 0.434 nan 8.150 nan 0.000 0.473 231 I N 0.578 121.196 120.570 0.080 0.000 3.223 231 I HA 0.620 4.832 4.170 0.070 0.000 0.317 231 I C 0.542 176.702 176.117 0.072 0.000 1.050 231 I CA -0.516 60.818 61.300 0.056 0.000 1.069 231 I CB 1.172 39.197 38.000 0.042 0.000 1.406 231 I HN 0.842 nan 8.210 nan 0.000 0.596 232 E N 1.354 121.583 120.200 0.049 0.000 2.363 232 E HA 0.519 4.911 4.350 0.070 0.000 0.281 232 E C -1.932 174.686 176.600 0.030 0.000 0.953 232 E CA -0.498 55.931 56.400 0.049 0.000 0.778 232 E CB 2.365 32.088 29.700 0.039 0.000 1.220 232 E HN 0.475 nan 8.360 nan 0.000 0.431 233 I N 3.646 124.232 120.570 0.026 0.000 2.466 233 I HA 0.274 4.486 4.170 0.070 0.000 0.279 233 I C -0.513 175.608 176.117 0.007 0.000 1.033 233 I CA -0.893 60.413 61.300 0.009 0.000 1.123 233 I CB 1.405 39.403 38.000 -0.002 0.000 1.237 233 I HN 0.290 nan 8.210 nan 0.000 0.460 234 K N 4.250 124.654 120.400 0.006 0.000 2.350 234 K HA 0.470 4.832 4.320 0.070 0.000 0.279 234 K C 1.005 177.603 176.600 -0.002 0.000 1.027 234 K CA 0.929 57.219 56.287 0.005 0.000 0.969 234 K CB 0.738 33.241 32.500 0.005 0.000 0.954 234 K HN 0.753 nan 8.250 nan 0.000 0.474 235 G N 1.695 110.493 108.800 -0.003 0.000 2.143 235 G HA2 -0.204 3.798 3.960 0.070 0.000 0.249 235 G HA3 -0.204 3.798 3.960 0.070 0.000 0.249 235 G C -0.044 174.845 174.900 -0.017 0.000 0.981 235 G CA 0.137 45.232 45.100 -0.009 0.000 0.665 235 G HN 0.869 nan 8.290 nan 0.000 0.528 236 A N 0.241 123.049 122.820 -0.020 0.000 2.324 236 A HA 0.713 5.075 4.320 0.070 0.000 0.330 236 A C 0.270 177.830 177.584 -0.039 0.000 1.165 236 A CA 0.296 52.310 52.037 -0.038 0.000 0.813 236 A CB 0.928 19.901 19.000 -0.044 0.000 1.197 236 A HN 0.715 nan 8.150 nan 0.000 0.484 237 D N 0.353 120.717 120.400 -0.061 0.000 2.506 237 D HA 0.303 4.985 4.640 0.070 0.000 0.272 237 D C 0.435 176.697 176.300 -0.063 0.000 1.214 237 D CA -0.274 53.693 54.000 -0.055 0.000 1.067 237 D CB -0.150 40.608 40.800 -0.070 0.000 1.117 237 D HN 0.624 nan 8.370 nan 0.000 0.578 243 C N -1.297 117.924 119.300 -0.132 0.000 2.527 243 C HA 0.264 4.766 4.460 0.070 0.000 0.280 243 C C 1.113 176.059 174.990 -0.073 0.000 1.353 243 C CA 0.065 59.034 59.018 -0.082 0.000 1.749 243 C CB 0.048 27.742 27.740 -0.077 0.000 2.088 243 C HN 0.312 nan 8.230 nan 0.000 0.508 244 E N 1.615 121.763 120.200 -0.087 0.000 3.846 244 E HA 0.208 4.600 4.350 0.070 0.000 0.216 244 E C -1.639 174.919 176.600 -0.070 0.000 1.092 244 E CA -1.522 54.839 56.400 -0.066 0.000 1.370 244 E CB 0.342 30.010 29.700 -0.054 0.000 1.227 244 E HN 0.498 nan 8.360 nan 0.000 0.442 245 P HA -0.196 nan 4.420 nan 0.000 0.218 245 P C 1.154 178.418 177.300 -0.060 0.000 1.148 245 P CA 1.265 64.315 63.100 -0.083 0.000 0.822 245 P CB 0.588 32.223 31.700 -0.109 0.000 0.784 246 Q N 0.107 119.877 119.800 -0.049 0.000 2.096 246 Q HA -0.042 4.340 4.340 0.070 0.000 0.197 246 Q C 2.245 178.227 176.000 -0.031 0.000 0.964 246 Q CA 1.271 57.052 55.803 -0.037 0.000 0.838 246 Q CB -0.290 28.432 28.738 -0.027 0.000 0.906 246 Q HN 0.315 nan 8.270 nan 0.000 0.444 247 K N 0.281 120.663 120.400 -0.030 0.000 2.365 247 K HA -0.005 4.357 4.320 0.070 0.000 0.199 247 K C 1.828 178.413 176.600 -0.025 0.000 1.045 247 K CA 0.464 56.738 56.287 -0.022 0.000 0.962 247 K CB 0.136 32.625 32.500 -0.019 0.000 0.759 247 K HN 0.215 nan 8.250 nan 0.000 0.469 248 L N 0.394 121.596 121.223 -0.034 0.000 2.127 248 L HA -0.123 4.258 4.340 0.070 0.000 0.203 248 L C 2.466 179.304 176.870 -0.053 0.000 1.080 248 L CA 0.890 55.711 54.840 -0.032 0.000 0.768 248 L CB -0.280 41.766 42.059 -0.023 0.000 0.924 248 L HN 0.312 nan 8.230 nan 0.000 0.444 249 C N 0.163 119.424 119.300 -0.065 0.000 2.429 249 C HA -0.107 4.395 4.460 0.070 0.000 0.277 249 C C 3.040 177.992 174.990 -0.064 0.000 1.262 249 C CA 0.999 59.960 59.018 -0.096 0.000 1.733 249 C CB -0.815 26.877 27.740 -0.080 0.000 2.010 249 C HN 0.636 nan 8.230 nan 0.000 0.483 250 A N -0.138 122.663 122.820 -0.031 0.000 1.877 250 A HA -0.101 4.261 4.320 0.070 0.000 0.216 250 A C 2.419 179.999 177.584 -0.006 0.000 1.186 250 A CA 2.328 54.362 52.037 -0.006 0.000 0.620 250 A CB -1.098 17.902 19.000 0.000 0.000 0.822 250 A HN 0.618 nan 8.150 nan 0.000 0.443 251 S N -0.287 115.403 115.700 -0.016 0.000 2.368 251 S HA -0.074 4.438 4.470 0.070 0.000 0.225 251 S C 1.811 176.397 174.600 -0.024 0.000 1.030 251 S CA 1.382 59.574 58.200 -0.015 0.000 0.999 251 S CB -0.422 62.772 63.200 -0.010 0.000 0.844 251 S HN 0.499 nan 8.310 nan 0.000 0.459 252 L N 0.849 122.046 121.223 -0.042 0.000 2.141 252 L HA -0.061 4.321 4.340 0.070 0.000 0.209 252 L C 2.105 178.982 176.870 0.012 0.000 1.094 252 L CA 0.863 55.684 54.840 -0.032 0.000 0.763 252 L CB -0.451 41.513 42.059 -0.159 0.000 0.908 252 L HN 0.305 nan 8.230 nan 0.000 0.437 253 L N -0.813 120.403 121.223 -0.012 0.000 2.072 253 L HA -0.161 4.220 4.340 0.070 0.000 0.205 253 L C 2.504 179.389 176.870 0.024 0.000 1.079 253 L CA 1.134 56.009 54.840 0.059 0.000 0.752 253 L CB -0.440 41.678 42.059 0.099 0.000 0.906 253 L HN 0.249 nan 8.230 nan 0.000 0.436 254 E N 0.406 120.595 120.200 -0.018 0.000 2.077 254 E HA -0.216 4.176 4.350 0.070 0.000 0.193 254 E C 2.277 178.641 176.600 -0.393 0.000 0.989 254 E CA 1.249 57.561 56.400 -0.147 0.000 0.800 254 E CB -0.082 29.599 29.700 -0.032 0.000 0.746 254 E HN 0.496 nan 8.360 nan 0.000 0.452 255 I N 1.104 121.556 120.570 -0.197 0.000 2.315 255 I HA -0.257 3.955 4.170 0.070 0.000 0.248 255 I C 2.531 178.514 176.117 -0.224 0.000 1.117 255 I CA 0.653 61.847 61.300 -0.175 0.000 1.404 255 I CB -0.412 37.544 38.000 -0.073 0.000 1.071 255 I HN 0.063 nan 8.210 nan 0.000 0.419 256 A N 1.942 124.656 122.820 -0.177 0.000 1.849 256 A HA -0.302 4.060 4.320 0.070 0.000 0.216 256 A C 2.323 179.781 177.584 -0.210 0.000 1.225 256 A CA 2.414 54.355 52.037 -0.161 0.000 0.653 256 A CB -1.517 17.461 19.000 -0.037 0.000 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