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 1kby_1_H DATA FIRST_RESID 11 DATA SEQUENCE DLASLAIYSF WIFLAGLIYY LQTENMREGY PLENEDGTPA ANQGPFPLPK DATA SEQUENCE PKTFILPHGR GTLTVPGPES EDRPIALART AVSEGFPHAP TGDPMKDGVG DATA SEQUENCE PASWVARRDL PELDGHGHNK IKPMKAAAGF HVSAGKNPIG LPVRGCDLEI DATA SEQUENCE AGKVVDIWVD IPEQMARFLE VELKDGSTRL LPMQMVKVQS NRVHVNALSS DATA SEQUENCE DLFAGIPTIK SPTEVTLLEE DKICGYVAGG LMYAAP 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.314 176.300 0.023 0.000 2.045 11 D CA 0.000 54.007 54.000 0.012 0.000 0.868 11 D CB 0.000 40.806 40.800 0.011 0.000 0.688 12 L N 1.187 122.424 121.223 0.023 0.000 1.997 12 L HA -0.213 4.127 4.340 0.000 0.000 0.216 12 L C 2.605 179.500 176.870 0.041 0.000 1.074 12 L CA 3.096 57.954 54.840 0.030 0.000 0.763 12 L CB -1.587 40.484 42.059 0.021 0.000 0.890 12 L HN 0.746 nan 8.230 nan 0.000 0.434 13 A N -1.333 121.508 122.820 0.035 0.000 1.908 13 A HA -0.214 4.106 4.320 0.000 0.000 0.218 13 A C 2.429 180.055 177.584 0.070 0.000 1.181 13 A CA 2.103 54.166 52.037 0.043 0.000 0.627 13 A CB -0.735 18.284 19.000 0.032 0.000 0.818 13 A HN 0.536 nan 8.150 nan 0.000 0.445 14 S N -0.681 115.057 115.700 0.063 0.000 2.382 14 S HA -0.127 4.343 4.470 0.000 0.000 0.228 14 S C 1.840 176.516 174.600 0.126 0.000 1.027 14 S CA 1.370 59.618 58.200 0.080 0.000 0.991 14 S CB -0.407 62.813 63.200 0.034 0.000 0.823 14 S HN 0.521 nan 8.310 nan 0.000 0.469 15 L N 2.034 123.321 121.223 0.106 0.000 1.994 15 L HA 0.003 4.343 4.340 0.000 0.000 0.208 15 L C 2.365 179.346 176.870 0.184 0.000 1.071 15 L CA 1.980 56.905 54.840 0.141 0.000 0.745 15 L CB -1.181 40.933 42.059 0.092 0.000 0.892 15 L HN 0.217 nan 8.230 nan 0.000 0.431 16 A N -0.167 122.733 122.820 0.134 0.000 1.859 16 A HA -0.300 4.020 4.320 0.000 0.000 0.217 16 A C 2.322 180.025 177.584 0.199 0.000 1.198 16 A CA 2.456 54.570 52.037 0.128 0.000 0.629 16 A CB -1.252 17.790 19.000 0.071 0.000 0.830 16 A HN 0.529 nan 8.150 nan 0.000 0.446 17 I N -2.118 118.580 120.570 0.213 0.000 2.335 17 I HA -0.215 3.955 4.170 0.000 0.000 0.251 17 I C 2.164 178.585 176.117 0.506 0.000 1.129 17 I CA 1.537 63.025 61.300 0.312 0.000 1.402 17 I CB -0.441 37.727 38.000 0.279 0.000 1.069 17 I HN 0.480 nan 8.210 nan 0.000 0.424 18 Y N 0.513 120.983 120.300 0.284 0.000 2.220 18 Y HA -0.159 4.391 4.550 0.000 0.000 0.291 18 Y C 2.646 178.712 175.900 0.276 0.000 1.129 18 Y CA 1.620 59.888 58.100 0.280 0.000 1.161 18 Y CB -0.534 38.020 38.460 0.158 0.000 0.997 18 Y HN 0.178 nan 8.280 nan 0.000 0.522 19 S N 0.267 116.107 115.700 0.234 0.000 2.359 19 S HA -0.228 4.243 4.470 0.000 0.000 0.224 19 S C 1.829 176.498 174.600 0.114 0.000 1.035 19 S CA 1.513 59.782 58.200 0.116 0.000 1.018 19 S CB -0.988 62.292 63.200 0.133 0.000 0.876 19 S HN 0.564 nan 8.310 nan 0.000 0.448 20 F N 0.958 120.940 119.950 0.053 0.000 2.095 20 F HA -0.155 4.372 4.527 0.000 0.000 0.298 20 F C 1.823 177.619 175.800 -0.008 0.000 1.104 20 F CA 1.362 59.367 58.000 0.008 0.000 1.232 20 F CB -0.471 38.472 39.000 -0.095 0.000 0.987 20 F HN 0.208 nan 8.300 nan 0.000 0.475 21 W N 0.480 121.832 121.300 0.086 0.000 2.374 21 W HA -0.135 4.525 4.660 0.000 0.000 0.288 21 W C 2.337 178.753 176.519 -0.173 0.000 1.218 21 W CA 1.317 58.640 57.345 -0.037 0.000 1.245 21 W CB -0.425 29.045 29.460 0.017 0.000 1.126 21 W HN 0.027 nan 8.180 nan 0.000 0.545 22 I N -1.182 119.374 120.570 -0.024 0.000 2.286 22 I HA -0.275 3.895 4.170 0.000 0.000 0.245 22 I C 2.289 178.349 176.117 -0.096 0.000 1.104 22 I CA 1.050 62.296 61.300 -0.090 0.000 1.397 22 I CB -0.733 37.180 38.000 -0.145 0.000 1.072 22 I HN -0.066 nan 8.210 nan 0.000 0.417 23 F N 1.811 121.608 119.950 -0.256 0.000 2.069 23 F HA -0.266 4.261 4.527 0.000 0.000 0.298 23 F C 2.207 177.805 175.800 -0.336 0.000 1.113 23 F CA 1.605 59.428 58.000 -0.295 0.000 1.214 23 F CB -0.475 38.296 39.000 -0.382 0.000 0.978 23 F HN -0.083 nan 8.300 nan 0.000 0.474 24 L N 0.661 121.490 121.223 -0.658 0.000 2.127 24 L HA -0.108 4.232 4.340 0.000 0.000 0.211 24 L C 2.410 179.066 176.870 -0.356 0.000 1.089 24 L CA 1.920 56.371 54.840 -0.647 0.000 0.757 24 L CB -1.107 40.572 42.059 -0.632 0.000 0.899 24 L HN 0.259 nan 8.230 nan 0.000 0.434 25 A N -1.083 121.615 122.820 -0.205 0.000 1.929 25 A HA 0.035 4.355 4.320 0.000 0.000 0.216 25 A C 2.307 179.847 177.584 -0.073 0.000 1.176 25 A CA 1.176 53.175 52.037 -0.063 0.000 0.628 25 A CB -1.257 17.739 19.000 -0.008 0.000 0.816 25 A HN 0.479 nan 8.150 nan 0.000 0.444 26 G N -0.229 108.463 108.800 -0.179 0.000 2.403 26 G HA2 -0.066 3.894 3.960 0.000 0.000 0.216 26 G HA3 -0.066 3.894 3.960 0.000 0.000 0.216 26 G C 1.468 176.300 174.900 -0.113 0.000 1.154 26 G CA 1.080 46.104 45.100 -0.126 0.000 0.784 26 G HN 0.444 nan 8.290 nan 0.000 0.538 27 L N 0.807 121.807 121.223 -0.373 0.000 2.046 27 L HA 0.096 4.436 4.340 0.000 0.000 0.208 27 L C 2.602 179.433 176.870 -0.066 0.000 1.077 27 L CA 1.392 56.045 54.840 -0.312 0.000 0.747 27 L CB -0.352 41.336 42.059 -0.617 0.000 0.896 27 L HN 0.228 nan 8.230 nan 0.000 0.432 28 I N -1.724 118.797 120.570 -0.082 0.000 2.394 28 I HA -0.299 3.871 4.170 0.000 0.000 0.251 28 I C 2.282 178.383 176.117 -0.027 0.000 1.136 28 I CA 1.155 62.432 61.300 -0.039 0.000 1.425 28 I CB -0.313 37.684 38.000 -0.005 0.000 1.079 28 I HN 0.371 nan 8.210 nan 0.000 0.425 29 Y N 1.025 121.301 120.300 -0.040 0.000 2.133 29 Y HA -0.371 4.179 4.550 0.000 0.000 0.287 29 Y C 2.643 178.495 175.900 -0.080 0.000 1.134 29 Y CA 1.903 60.009 58.100 0.010 0.000 1.133 29 Y CB -0.821 37.702 38.460 0.104 0.000 0.987 29 Y HN 0.216 nan 8.280 nan 0.000 0.502 30 Y N 0.374 120.647 120.300 -0.046 0.000 2.081 30 Y HA -0.321 4.229 4.550 0.000 0.000 0.280 30 Y C 2.123 177.889 175.900 -0.224 0.000 1.163 30 Y CA 2.195 60.217 58.100 -0.129 0.000 1.135 30 Y CB -0.876 37.545 38.460 -0.066 0.000 0.970 30 Y HN 0.203 nan 8.280 nan 0.000 0.498 31 L N -0.061 120.959 121.223 -0.339 0.000 2.042 31 L HA -0.260 4.080 4.340 0.000 0.000 0.210 31 L C 2.651 179.228 176.870 -0.488 0.000 1.076 31 L CA 1.888 56.462 54.840 -0.444 0.000 0.749 31 L CB -0.653 41.295 42.059 -0.186 0.000 0.893 31 L HN 0.293 nan 8.230 nan 0.000 0.432 32 Q N 0.017 119.492 119.800 -0.543 0.000 2.079 32 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 32 Q C 2.187 177.769 176.000 -0.697 0.000 0.974 32 Q CA 2.522 57.912 55.803 -0.689 0.000 0.840 32 Q CB -0.424 27.628 28.738 -1.143 0.000 0.898 32 Q HN 0.594 nan 8.270 nan 0.000 0.430 33 T N -2.095 112.021 114.554 -0.729 0.000 2.833 33 T HA -0.119 4.231 4.350 0.000 0.000 0.269 33 T C 1.631 176.061 174.700 -0.450 0.000 1.054 33 T CA 1.316 63.078 62.100 -0.564 0.000 1.135 33 T CB -0.313 68.246 68.868 -0.515 0.000 0.869 33 T HN 0.186 nan 8.240 nan 0.000 0.466 34 E N 1.826 121.724 120.200 -0.503 0.000 2.204 34 E HA -0.008 4.342 4.350 0.000 0.000 0.194 34 E C 1.722 178.139 176.600 -0.305 0.000 0.989 34 E CA 0.648 56.791 56.400 -0.428 0.000 0.824 34 E CB -0.435 28.886 29.700 -0.632 0.000 0.756 34 E HN 0.532 nan 8.360 nan 0.000 0.477 35 N N -0.480 118.026 118.700 -0.325 0.000 2.314 35 N HA 0.061 4.801 4.740 0.000 0.000 0.200 35 N C 0.336 175.711 175.510 -0.226 0.000 1.135 35 N CA 0.192 53.105 53.050 -0.228 0.000 0.835 35 N CB 0.247 38.607 38.487 -0.212 0.000 0.989 35 N HN 0.283 nan 8.380 nan 0.000 0.478 36 M N -0.461 118.944 119.600 -0.324 0.000 2.346 36 M HA 0.190 4.670 4.480 0.000 0.000 0.280 36 M C 0.943 177.130 176.300 -0.188 0.000 1.075 36 M CA -0.029 54.989 55.300 -0.471 0.000 0.989 36 M CB 0.521 32.639 32.600 -0.804 0.000 1.447 36 M HN -0.081 nan 8.290 nan 0.000 0.511 37 R N 0.918 121.358 120.500 -0.100 0.000 2.339 37 R HA 0.080 4.420 4.340 0.000 0.000 0.199 37 R C -0.247 176.081 176.300 0.046 0.000 1.018 37 R CA 0.666 56.751 56.100 -0.026 0.000 1.036 37 R CB -0.055 30.231 30.300 -0.022 0.000 0.899 37 R HN 0.340 nan 8.270 nan 0.000 0.473 38 E N -0.592 119.664 120.200 0.093 0.000 2.321 38 E HA 0.251 4.601 4.350 0.000 0.000 0.278 38 E C -0.010 176.695 176.600 0.175 0.000 0.902 38 E CA -0.143 56.322 56.400 0.109 0.000 0.758 38 E CB 2.077 31.819 29.700 0.069 0.000 1.213 38 E HN 0.133 nan 8.360 nan 0.000 0.426 39 G N 1.854 110.710 108.800 0.093 0.000 2.225 39 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 39 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 39 G C -0.360 174.468 174.900 -0.120 0.000 0.988 39 G CA 0.236 45.328 45.100 -0.014 0.000 0.625 39 G HN 0.400 nan 8.290 nan 0.000 0.527 40 Y N 1.930 122.218 120.300 -0.020 0.000 2.496 40 Y HA 0.611 5.161 4.550 0.000 0.000 0.331 40 Y C -1.424 174.469 175.900 -0.013 0.000 1.140 40 Y CA -2.001 56.089 58.100 -0.016 0.000 1.166 40 Y CB 1.308 39.757 38.460 -0.018 0.000 1.249 40 Y HN 0.013 nan 8.280 nan 0.000 0.479 41 P HA 0.162 nan 4.420 nan 0.000 0.274 41 P C -0.675 176.596 177.300 -0.048 0.000 1.237 41 P CA -0.263 62.911 63.100 0.123 0.000 0.793 41 P CB 1.060 32.813 31.700 0.087 0.000 0.977 42 L N 0.724 121.887 121.223 -0.100 0.000 2.482 42 L HA 0.147 4.487 4.340 0.000 0.000 0.273 42 L C 1.191 178.009 176.870 -0.086 0.000 1.228 42 L CA 0.414 55.151 54.840 -0.170 0.000 0.827 42 L CB -0.295 41.684 42.059 -0.134 0.000 1.099 42 L HN 0.436 nan 8.230 nan 0.000 0.494 43 E N 0.410 120.556 120.200 -0.091 0.000 2.410 43 E HA 0.396 4.746 4.350 0.000 0.000 0.269 43 E C -1.222 175.349 176.600 -0.048 0.000 0.937 43 E CA -1.049 55.316 56.400 -0.059 0.000 0.793 43 E CB 1.428 31.089 29.700 -0.065 0.000 1.314 43 E HN 0.474 nan 8.360 nan 0.000 0.447 44 N N 0.922 119.602 118.700 -0.033 0.000 2.434 44 N HA 0.060 4.800 4.740 0.000 0.000 0.266 44 N C 0.455 175.947 175.510 -0.030 0.000 1.223 44 N CA -0.104 52.935 53.050 -0.019 0.000 0.972 44 N CB 0.670 39.152 38.487 -0.007 0.000 1.207 44 N HN 0.505 nan 8.380 nan 0.000 0.525 45 E N -0.019 120.174 120.200 -0.011 0.000 2.396 45 E HA -0.183 4.167 4.350 0.000 0.000 0.200 45 E C -0.020 176.540 176.600 -0.067 0.000 1.023 45 E CA 0.867 57.243 56.400 -0.039 0.000 0.857 45 E CB -0.083 29.649 29.700 0.053 0.000 0.775 45 E HN 0.516 nan 8.360 nan 0.000 0.525 46 D N -0.781 119.597 120.400 -0.037 0.000 2.388 46 D HA 0.071 4.712 4.640 0.000 0.000 0.221 46 D C 1.153 177.427 176.300 -0.043 0.000 1.133 46 D CA 0.335 54.312 54.000 -0.038 0.000 0.831 46 D CB 0.277 41.068 40.800 -0.015 0.000 0.962 46 D HN 0.132 nan 8.370 nan 0.000 0.502 47 G N -0.297 108.472 108.800 -0.053 0.000 2.162 47 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 47 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 47 G C 0.338 175.217 174.900 -0.036 0.000 0.976 47 G CA 0.467 45.537 45.100 -0.050 0.000 0.655 47 G HN 0.476 nan 8.290 nan 0.000 0.533 48 T N 2.071 116.608 114.554 -0.028 0.000 2.909 48 T HA 0.523 4.873 4.350 0.000 0.000 0.286 48 T C -2.314 172.375 174.700 -0.018 0.000 1.002 48 T CA -0.898 61.191 62.100 -0.019 0.000 1.074 48 T CB 1.728 70.588 68.868 -0.012 0.000 0.984 48 T HN -0.017 nan 8.240 nan 0.000 0.495 49 P HA 0.193 nan 4.420 nan 0.000 0.262 49 P C -0.833 176.464 177.300 -0.004 0.000 1.199 49 P CA -0.154 62.942 63.100 -0.007 0.000 0.763 49 P CB 0.207 31.907 31.700 0.001 0.000 0.790 50 A N 4.298 127.113 122.820 -0.007 0.000 2.483 50 A HA 0.378 4.698 4.320 0.000 0.000 0.238 50 A C 1.656 179.244 177.584 0.008 0.000 1.070 50 A CA 0.437 52.473 52.037 -0.003 0.000 0.770 50 A CB -0.191 18.804 19.000 -0.009 0.000 1.008 50 A HN 0.589 nan 8.150 nan 0.000 0.497 51 A N 2.560 125.385 122.820 0.008 0.000 1.837 51 A HA -0.145 4.175 4.320 0.000 0.000 0.216 51 A C 1.044 178.637 177.584 0.016 0.000 1.210 51 A CA 1.960 54.003 52.037 0.011 0.000 0.632 51 A CB -1.103 17.902 19.000 0.009 0.000 0.843 51 A HN 1.264 nan 8.150 nan 0.000 0.448 52 N N -1.666 117.044 118.700 0.018 0.000 2.438 52 N HA 0.434 5.174 4.740 0.000 0.000 0.282 52 N C -0.371 175.163 175.510 0.040 0.000 1.037 52 N CA -0.342 52.722 53.050 0.024 0.000 0.942 52 N CB 1.431 39.928 38.487 0.017 0.000 1.136 52 N HN 0.194 nan 8.380 nan 0.000 0.481 53 Q N 1.727 121.560 119.800 0.056 0.000 2.280 53 Q HA 0.325 4.665 4.340 0.000 0.000 0.201 53 Q C 0.202 176.276 176.000 0.124 0.000 0.890 53 Q CA 0.500 56.364 55.803 0.101 0.000 0.947 53 Q CB 0.100 28.907 28.738 0.115 0.000 1.081 53 Q HN 0.998 nan 8.270 nan 0.000 0.502 54 G N 0.085 108.930 108.800 0.074 0.000 2.566 54 G HA2 -0.174 3.786 3.960 0.000 0.000 0.599 54 G HA3 -0.174 3.786 3.960 0.000 0.000 0.599 54 G C -1.993 172.900 174.900 -0.011 0.000 1.292 54 G CA -0.348 44.789 45.100 0.062 0.000 0.922 54 G HN 0.146 nan 8.290 nan 0.000 0.514 55 P HA 0.217 nan 4.420 nan 0.000 0.226 55 P C 0.481 177.583 177.300 -0.329 0.000 1.161 55 P CA 0.681 63.605 63.100 -0.293 0.000 0.804 55 P CB 0.117 31.528 31.700 -0.483 0.000 0.829 56 F N 3.164 123.116 119.950 0.003 0.000 2.396 56 F HA 0.368 4.895 4.527 0.000 0.000 0.343 56 F C -1.459 174.296 175.800 -0.075 0.000 1.104 56 F CA -2.543 55.422 58.000 -0.058 0.000 1.161 56 F CB -0.260 38.618 39.000 -0.204 0.000 1.146 56 F HN -0.071 nan 8.300 nan 0.000 0.522 57 P HA 0.284 nan 4.420 nan 0.000 0.282 57 P C -0.695 176.592 177.300 -0.021 0.000 1.259 57 P CA -0.519 62.610 63.100 0.050 0.000 0.826 57 P CB 1.394 33.141 31.700 0.077 0.000 1.064 58 L N 2.987 124.194 121.223 -0.026 0.000 2.485 58 L HA 0.159 4.499 4.340 0.000 0.000 0.275 58 L C -1.339 175.491 176.870 -0.066 0.000 1.207 58 L CA -1.355 53.445 54.840 -0.067 0.000 0.855 58 L CB -0.070 41.975 42.059 -0.023 0.000 1.114 58 L HN 0.349 nan 8.230 nan 0.000 0.485 59 P HA 0.127 nan 4.420 nan 0.000 0.276 59 P C -1.309 175.960 177.300 -0.051 0.000 1.252 59 P CA -0.634 62.415 63.100 -0.086 0.000 0.802 59 P CB 0.629 32.250 31.700 -0.132 0.000 1.035 60 K N 1.856 122.235 120.400 -0.034 0.000 2.379 60 K HA 0.240 4.560 4.320 0.000 0.000 0.284 60 K C -2.041 174.530 176.600 -0.047 0.000 1.044 60 K CA -1.323 54.948 56.287 -0.027 0.000 0.974 60 K CB -0.805 31.687 32.500 -0.013 0.000 0.962 60 K HN 0.364 nan 8.250 nan 0.000 0.474 61 P HA -0.135 nan 4.420 nan 0.000 0.266 61 P C -0.850 176.389 177.300 -0.101 0.000 1.186 61 P CA 0.356 63.415 63.100 -0.067 0.000 0.767 61 P CB 0.388 32.058 31.700 -0.050 0.000 0.820 62 K N -0.035 120.269 120.400 -0.160 0.000 2.385 62 K HA 0.729 5.049 4.320 0.000 0.000 0.248 62 K C -1.305 175.086 176.600 -0.348 0.000 0.955 62 K CA -0.743 55.391 56.287 -0.255 0.000 0.816 62 K CB 1.552 33.854 32.500 -0.330 0.000 1.250 62 K HN 0.179 nan 8.250 nan 0.000 0.434 63 T N 2.450 116.788 114.554 -0.360 0.000 2.841 63 T HA 0.457 4.807 4.350 0.000 0.000 0.285 63 T C -1.138 173.360 174.700 -0.337 0.000 0.991 63 T CA -0.527 61.393 62.100 -0.300 0.000 0.966 63 T CB 0.224 69.017 68.868 -0.125 0.000 0.962 63 T HN 0.351 nan 8.240 nan 0.000 0.438 64 F N 2.183 122.128 119.950 -0.009 0.000 2.399 64 F HA 0.541 5.068 4.527 0.000 0.000 0.334 64 F C 0.592 176.382 175.800 -0.016 0.000 1.097 64 F CA -1.432 56.560 58.000 -0.013 0.000 1.076 64 F CB 0.763 39.755 39.000 -0.014 0.000 1.162 64 F HN 0.366 nan 8.300 nan 0.000 0.495 65 I N 4.906 125.582 120.570 0.177 0.000 2.307 65 I HA 0.189 4.359 4.170 0.000 0.000 0.287 65 I C -0.475 175.674 176.117 0.053 0.000 1.054 65 I CA -0.392 60.957 61.300 0.082 0.000 1.218 65 I CB 0.411 38.436 38.000 0.043 0.000 1.398 65 I HN 0.299 nan 8.210 nan 0.000 0.475 66 L N 8.622 129.867 121.223 0.038 0.000 2.455 66 L HA 0.111 4.451 4.340 0.000 0.000 0.272 66 L C -0.529 176.295 176.870 -0.076 0.000 1.174 66 L CA -1.186 53.645 54.840 -0.016 0.000 0.869 66 L CB 0.116 42.176 42.059 0.001 0.000 1.130 66 L HN 0.434 nan 8.230 nan 0.000 0.474 67 P HA -0.230 nan 4.420 nan 0.000 0.218 67 P C 0.494 177.488 177.300 -0.510 0.000 1.154 67 P CA 1.696 64.558 63.100 -0.397 0.000 0.872 67 P CB 0.089 31.441 31.700 -0.581 0.000 0.790 68 H N -1.458 117.608 119.070 -0.007 0.000 2.500 68 H HA 0.381 4.937 4.556 0.000 0.000 0.243 68 H C 1.420 176.744 175.328 -0.006 0.000 1.318 68 H CA 0.096 56.136 56.048 -0.012 0.000 1.077 68 H CB -0.053 29.695 29.762 -0.023 0.000 1.748 68 H HN 0.240 nan 8.280 nan 0.000 0.556 69 G N 1.436 110.275 108.800 0.064 0.000 2.175 69 G HA2 -0.397 3.563 3.960 0.000 0.000 0.265 69 G HA3 -0.397 3.563 3.960 0.000 0.000 0.265 69 G C 1.453 176.379 174.900 0.044 0.000 0.979 69 G CA 0.385 45.513 45.100 0.047 0.000 0.663 69 G HN 0.451 nan 8.290 nan 0.000 0.533 70 R N 0.419 120.948 120.500 0.048 0.000 2.357 70 R HA 0.338 4.678 4.340 0.000 0.000 0.202 70 R C 1.837 178.156 176.300 0.032 0.000 1.047 70 R CA 1.198 57.324 56.100 0.043 0.000 1.034 70 R CB -0.276 30.052 30.300 0.047 0.000 0.875 70 R HN 1.436 nan 8.270 nan 0.000 0.473 71 G N -0.744 108.072 108.800 0.027 0.000 2.416 71 G HA2 -0.205 3.756 3.960 0.000 0.000 0.203 71 G HA3 -0.205 3.756 3.960 0.000 0.000 0.203 71 G C -0.613 174.308 174.900 0.035 0.000 1.227 71 G CA -0.443 44.675 45.100 0.029 0.000 1.041 71 G HN 0.150 nan 8.290 nan 0.000 0.546 72 T N -0.296 114.283 114.554 0.042 0.000 2.906 72 T HA 0.679 5.029 4.350 0.000 0.000 0.295 72 T C -1.445 173.300 174.700 0.076 0.000 1.075 72 T CA 0.026 62.160 62.100 0.055 0.000 1.005 72 T CB 1.597 70.485 68.868 0.034 0.000 1.136 72 T HN 1.460 nan 8.240 nan 0.000 0.498 73 L N 2.269 123.561 121.223 0.116 0.000 2.438 73 L HA 0.742 5.082 4.340 0.000 0.000 0.270 73 L C -1.058 175.874 176.870 0.102 0.000 0.972 73 L CA 0.020 54.949 54.840 0.149 0.000 0.831 73 L CB 2.243 44.461 42.059 0.265 0.000 1.273 73 L HN 0.626 nan 8.230 nan 0.000 0.405 74 T N 4.738 119.323 114.554 0.052 0.000 2.841 74 T HA 0.743 5.093 4.350 0.000 0.000 0.285 74 T C -0.983 173.717 174.700 0.001 0.000 0.991 74 T CA -0.437 61.652 62.100 -0.019 0.000 0.966 74 T CB 1.456 70.308 68.868 -0.027 0.000 0.962 74 T HN 0.622 nan 8.240 nan 0.000 0.438 75 V N 1.590 121.483 119.914 -0.035 0.000 2.841 75 V HA 0.830 4.950 4.120 0.000 0.000 0.310 75 V C -2.885 173.185 176.094 -0.041 0.000 1.090 75 V CA -3.040 59.260 62.300 -0.001 0.000 0.930 75 V CB 2.102 33.966 31.823 0.070 0.000 1.014 75 V HN 0.560 nan 8.190 nan 0.000 0.425 76 P HA 0.568 nan 4.420 nan 0.000 0.274 76 P C -0.076 177.230 177.300 0.009 0.000 1.237 76 P CA 0.370 63.473 63.100 0.006 0.000 0.793 76 P CB 1.700 33.405 31.700 0.008 0.000 0.977 77 G N 0.711 109.524 108.800 0.022 0.000 2.682 77 G HA2 0.518 4.478 3.960 0.000 0.000 0.290 77 G HA3 0.518 4.478 3.960 0.000 0.000 0.290 77 G C -3.000 171.913 174.900 0.021 0.000 1.425 77 G CA -1.303 43.808 45.100 0.018 0.000 0.807 77 G HN 0.369 nan 8.290 nan 0.000 0.482 78 P HA 0.049 nan 4.420 nan 0.000 0.255 78 P C -0.484 176.824 177.300 0.013 0.000 1.161 78 P CA 0.694 63.802 63.100 0.013 0.000 0.768 78 P CB 0.583 32.289 31.700 0.010 0.000 0.746 79 E N 2.052 122.257 120.200 0.009 0.000 2.242 79 E HA 0.485 4.835 4.350 0.000 0.000 0.275 79 E C -0.028 176.566 176.600 -0.009 0.000 1.002 79 E CA -0.553 55.848 56.400 0.002 0.000 0.841 79 E CB 1.640 31.340 29.700 -0.001 0.000 1.109 79 E HN 0.560 nan 8.360 nan 0.000 0.394 80 S N 1.209 116.900 115.700 -0.015 0.000 2.581 80 S HA 0.088 4.558 4.470 0.000 0.000 0.306 80 S C -0.777 173.802 174.600 -0.035 0.000 1.080 80 S CA -1.063 57.122 58.200 -0.025 0.000 0.925 80 S CB 1.010 64.201 63.200 -0.016 0.000 1.128 80 S HN 0.302 nan 8.310 nan 0.000 0.451 81 E N 2.396 122.561 120.200 -0.058 0.000 2.292 81 E HA 0.079 4.429 4.350 0.000 0.000 0.265 81 E C -0.536 176.023 176.600 -0.067 0.000 1.093 81 E CA 0.095 56.444 56.400 -0.086 0.000 0.922 81 E CB 0.243 29.869 29.700 -0.123 0.000 1.001 81 E HN 0.563 nan 8.360 nan 0.000 0.444 82 D N 4.163 124.537 120.400 -0.044 0.000 3.085 82 D HA 0.070 4.710 4.640 0.000 0.000 0.243 82 D C 0.422 176.717 176.300 -0.009 0.000 1.232 82 D CA 0.104 54.097 54.000 -0.011 0.000 0.913 82 D CB 0.030 40.843 40.800 0.023 0.000 1.108 82 D HN 0.394 nan 8.370 nan 0.000 0.468 83 R N -0.977 119.485 120.500 -0.065 0.000 2.690 83 R HA 0.510 4.851 4.340 0.000 0.000 0.269 83 R C -3.177 173.064 176.300 -0.098 0.000 1.037 83 R CA -1.330 54.722 56.100 -0.080 0.000 0.877 83 R CB 0.676 30.834 30.300 -0.238 0.000 1.255 83 R HN -0.224 nan 8.270 nan 0.000 0.467 84 P HA 0.324 nan 4.420 nan 0.000 0.282 84 P C -0.610 176.634 177.300 -0.093 0.000 1.249 84 P CA -0.506 62.559 63.100 -0.060 0.000 0.806 84 P CB 0.886 32.573 31.700 -0.022 0.000 0.984 85 I N 1.801 122.319 120.570 -0.088 0.000 2.405 85 I HA 0.206 4.377 4.170 0.000 0.000 0.280 85 I C 0.724 176.803 176.117 -0.063 0.000 1.027 85 I CA -1.188 60.053 61.300 -0.098 0.000 1.161 85 I CB 0.652 38.583 38.000 -0.115 0.000 1.300 85 I HN 0.394 nan 8.210 nan 0.000 0.463 86 A N 8.496 131.287 122.820 -0.049 0.000 3.030 86 A HA 0.514 4.834 4.320 0.000 0.000 0.273 86 A C 0.035 177.606 177.584 -0.022 0.000 1.841 86 A CA 0.196 52.215 52.037 -0.030 0.000 1.479 86 A CB -0.482 18.505 19.000 -0.022 0.000 1.048 86 A HN 0.686 nan 8.150 nan 0.000 0.612 87 L N 0.340 121.552 121.223 -0.017 0.000 2.376 87 L HA 0.849 5.189 4.340 0.000 0.000 0.258 87 L C -0.023 176.864 176.870 0.030 0.000 1.013 87 L CA -0.723 54.125 54.840 0.013 0.000 0.822 87 L CB 2.393 44.458 42.059 0.009 0.000 1.388 87 L HN 0.452 nan 8.230 nan 0.000 0.413 88 A N 1.454 124.318 122.820 0.073 0.000 2.486 88 A HA 0.648 4.968 4.320 0.000 0.000 0.300 88 A C -0.881 176.789 177.584 0.143 0.000 1.048 88 A CA -0.647 51.438 52.037 0.080 0.000 0.696 88 A CB 1.776 20.800 19.000 0.040 0.000 1.278 88 A HN 0.739 nan 8.150 nan 0.000 0.405 89 R N 0.191 120.794 120.500 0.171 0.000 2.756 89 R HA 0.245 4.586 4.340 0.000 0.000 0.264 89 R C 1.106 177.415 176.300 0.016 0.000 1.026 89 R CA 1.155 57.349 56.100 0.158 0.000 1.121 89 R CB 0.419 30.797 30.300 0.131 0.000 0.999 89 R HN 0.890 nan 8.270 nan 0.000 0.449 90 T N -1.802 112.712 114.554 -0.067 0.000 3.003 90 T HA 0.391 4.741 4.350 0.000 0.000 0.261 90 T C 0.178 174.786 174.700 -0.153 0.000 1.003 90 T CA -0.017 62.034 62.100 -0.083 0.000 0.917 90 T CB 0.738 69.563 68.868 -0.071 0.000 1.084 90 T HN 0.528 nan 8.240 nan 0.000 0.522 91 A N 0.493 123.206 122.820 -0.179 0.000 2.486 91 A HA 0.756 5.076 4.320 0.000 0.000 0.289 91 A C 0.536 178.029 177.584 -0.151 0.000 1.176 91 A CA -0.554 51.301 52.037 -0.304 0.000 0.757 91 A CB 1.290 19.871 19.000 -0.698 0.000 1.337 91 A HN 0.159 nan 8.150 nan 0.000 0.423 92 V N 0.677 120.499 119.914 -0.154 0.000 3.647 92 V HA 0.155 4.275 4.120 0.000 0.000 0.279 92 V C 0.700 176.786 176.094 -0.012 0.000 1.314 92 V CA 1.103 63.364 62.300 -0.064 0.000 1.125 92 V CB -1.125 30.659 31.823 -0.065 0.000 0.907 92 V HN 0.853 nan 8.190 nan 0.000 0.434 93 S N -1.531 114.177 115.700 0.013 0.000 2.632 93 S HA 0.554 5.024 4.470 0.000 0.000 0.289 93 S C -0.655 174.069 174.600 0.208 0.000 1.115 93 S CA -0.763 57.499 58.200 0.104 0.000 0.889 93 S CB 2.172 65.445 63.200 0.123 0.000 1.116 93 S HN 0.231 nan 8.310 nan 0.000 0.486 94 E N -0.337 119.960 120.200 0.161 0.000 2.418 94 E HA 0.376 4.726 4.350 0.000 0.000 0.261 94 E C 1.081 177.762 176.600 0.135 0.000 1.070 94 E CA 1.273 57.761 56.400 0.147 0.000 0.931 94 E CB 0.482 30.232 29.700 0.082 0.000 0.954 94 E HN 1.194 nan 8.360 nan 0.000 0.439 95 G N 2.317 111.150 108.800 0.055 0.000 2.184 95 G HA2 -0.229 3.731 3.960 0.000 0.000 0.206 95 G HA3 -0.229 3.731 3.960 0.000 0.000 0.206 95 G C -0.265 174.381 174.900 -0.423 0.000 0.995 95 G CA -0.347 44.650 45.100 -0.171 0.000 0.651 95 G HN 0.381 nan 8.290 nan 0.000 0.511 96 F N 1.049 120.937 119.950 -0.103 0.000 2.497 96 F HA 0.668 5.195 4.527 0.000 0.000 0.331 96 F C -1.787 173.812 175.800 -0.336 0.000 1.060 96 F CA -2.476 55.420 58.000 -0.174 0.000 0.989 96 F CB 1.097 39.999 39.000 -0.162 0.000 1.245 96 F HN -0.192 nan 8.300 nan 0.000 0.486 97 P HA 0.102 nan 4.420 nan 0.000 0.268 97 P C -1.509 175.607 177.300 -0.307 0.000 1.208 97 P CA 0.106 63.144 63.100 -0.104 0.000 0.777 97 P CB 0.247 31.951 31.700 0.005 0.000 0.875 98 H N -0.142 118.961 119.070 0.056 0.000 2.539 98 H HA 0.586 5.142 4.556 0.000 0.000 0.332 98 H C -0.059 175.288 175.328 0.032 0.000 1.031 98 H CA -0.662 55.409 56.048 0.039 0.000 1.206 98 H CB 1.008 30.784 29.762 0.022 0.000 1.446 98 H HN 0.398 nan 8.280 nan 0.000 0.496 99 A N 4.656 127.532 122.820 0.094 0.000 2.340 99 A HA 0.416 4.736 4.320 0.000 0.000 0.268 99 A C -2.368 175.247 177.584 0.051 0.000 1.100 99 A CA -1.563 50.512 52.037 0.064 0.000 0.803 99 A CB 0.051 19.073 19.000 0.036 0.000 1.043 99 A HN 0.470 nan 8.150 nan 0.000 0.488 100 P HA 0.157 nan 4.420 nan 0.000 0.276 100 P C 0.889 178.180 177.300 -0.015 0.000 1.230 100 P CA 0.175 63.268 63.100 -0.011 0.000 0.776 100 P CB 0.946 32.607 31.700 -0.065 0.000 0.888 101 T N -0.486 114.059 114.554 -0.015 0.000 3.054 101 T HA 0.199 4.549 4.350 0.000 0.000 0.259 101 T C 1.076 175.763 174.700 -0.021 0.000 1.092 101 T CA 0.856 62.949 62.100 -0.012 0.000 1.121 101 T CB -0.281 68.584 68.868 -0.006 0.000 0.912 101 T HN 0.400 nan 8.240 nan 0.000 0.489 102 G N 0.406 109.186 108.800 -0.033 0.000 3.392 102 G HA2 0.397 4.357 3.960 0.000 0.000 0.185 102 G HA3 0.397 4.357 3.960 0.000 0.000 0.185 102 G C -1.363 173.499 174.900 -0.063 0.000 1.206 102 G CA -0.255 44.824 45.100 -0.035 0.000 0.776 102 G HN 0.266 nan 8.290 nan 0.000 0.697 103 D N 1.422 121.784 120.400 -0.064 0.000 2.412 103 D HA 0.304 4.944 4.640 0.000 0.000 0.224 103 D C -1.121 175.084 176.300 -0.158 0.000 1.093 103 D CA -2.001 51.937 54.000 -0.103 0.000 0.850 103 D CB 1.945 42.715 40.800 -0.050 0.000 1.046 103 D HN -0.072 nan 8.370 nan 0.000 0.507 104 P HA -0.223 nan 4.420 nan 0.000 0.217 104 P C 1.708 178.831 177.300 -0.295 0.000 1.151 104 P CA 1.124 63.962 63.100 -0.437 0.000 0.849 104 P CB 0.307 31.357 31.700 -1.084 0.000 0.787 105 M N -0.164 119.262 119.600 -0.291 0.000 2.077 105 M HA -0.107 4.373 4.480 0.000 0.000 0.261 105 M C 2.206 178.563 176.300 0.096 0.000 1.070 105 M CA 1.863 57.096 55.300 -0.111 0.000 1.125 105 M CB -1.279 31.225 32.600 -0.161 0.000 1.339 105 M HN -0.014 nan 8.290 nan 0.000 0.409 106 K N 0.049 120.500 120.400 0.085 0.000 2.148 106 K HA -0.127 4.193 4.320 0.000 0.000 0.204 106 K C 1.384 178.063 176.600 0.132 0.000 1.050 106 K CA 1.014 57.380 56.287 0.132 0.000 0.942 106 K CB -0.032 32.514 32.500 0.077 0.000 0.724 106 K HN 0.271 nan 8.250 nan 0.000 0.446 107 D N -0.385 120.061 120.400 0.077 0.000 2.347 107 D HA 0.010 4.650 4.640 0.000 0.000 0.213 107 D C 0.627 177.000 176.300 0.122 0.000 0.985 107 D CA 0.751 54.799 54.000 0.080 0.000 0.879 107 D CB 0.335 41.138 40.800 0.005 0.000 0.919 107 D HN 0.327 nan 8.370 nan 0.000 0.526 108 G N 1.149 110.052 108.800 0.171 0.000 2.324 108 G HA2 -0.163 3.797 3.960 0.000 0.000 0.292 108 G HA3 -0.163 3.797 3.960 0.000 0.000 0.292 108 G C 0.284 175.174 174.900 -0.017 0.000 1.079 108 G CA 0.519 45.740 45.100 0.203 0.000 1.026 108 G HN 0.398 nan 8.290 nan 0.000 0.506 109 V N -2.704 117.216 119.914 0.010 0.000 3.074 109 V HA 1.020 5.140 4.120 0.000 0.000 0.314 109 V C 1.470 177.618 176.094 0.090 0.000 1.117 109 V CA 0.196 62.492 62.300 -0.005 0.000 1.014 109 V CB 1.354 33.162 31.823 -0.024 0.000 1.057 109 V HN 2.338 nan 8.190 nan 0.000 0.438 110 G N 1.848 110.698 108.800 0.084 0.000 2.574 110 G HA2 -0.204 3.757 3.960 0.000 0.000 0.286 110 G HA3 -0.204 3.757 3.960 0.000 0.000 0.286 110 G C -1.004 173.958 174.900 0.105 0.000 1.212 110 G CA 0.380 45.559 45.100 0.132 0.000 0.979 110 G HN 0.992 nan 8.290 nan 0.000 0.557 111 P HA 0.227 nan 4.420 nan 0.000 0.242 111 P C 0.932 178.279 177.300 0.079 0.000 1.197 111 P CA 1.863 64.976 63.100 0.022 0.000 0.765 111 P CB -0.018 31.615 31.700 -0.111 0.000 0.936 112 A N -0.746 122.179 122.820 0.175 0.000 2.423 112 A HA 0.292 4.612 4.320 0.000 0.000 0.246 112 A C 0.960 178.656 177.584 0.187 0.000 1.278 112 A CA -0.098 52.041 52.037 0.169 0.000 0.903 112 A CB -0.356 18.753 19.000 0.182 0.000 0.997 112 A HN 0.059 nan 8.150 nan 0.000 0.510 113 S N 1.329 117.100 115.700 0.117 0.000 2.584 113 S HA 0.393 4.863 4.470 0.000 0.000 0.270 113 S C -0.254 174.440 174.600 0.157 0.000 1.346 113 S CA 0.046 58.271 58.200 0.043 0.000 1.018 113 S CB 0.194 63.374 63.200 -0.033 0.000 0.899 113 S HN 0.675 nan 8.310 nan 0.000 0.542 114 W N 0.524 121.841 121.300 0.028 0.000 3.107 114 W HA 0.678 5.338 4.660 0.000 0.000 0.331 114 W C -1.413 175.114 176.519 0.014 0.000 1.204 114 W CA -1.146 56.214 57.345 0.024 0.000 1.184 114 W CB 0.596 30.073 29.460 0.029 0.000 1.421 114 W HN 0.546 nan 8.180 nan 0.000 0.544 115 V N 1.596 121.682 119.914 0.287 0.000 2.667 115 V HA 0.805 4.925 4.120 0.000 0.000 0.308 115 V C 0.145 176.450 176.094 0.351 0.000 1.048 115 V CA -0.441 61.937 62.300 0.130 0.000 0.928 115 V CB 1.367 33.225 31.823 0.060 0.000 1.004 115 V HN 0.948 nan 8.190 nan 0.000 0.444 116 A N 5.563 128.527 122.820 0.240 0.000 3.030 116 A HA 0.386 4.706 4.320 0.000 0.000 0.273 116 A C 0.662 178.351 177.584 0.174 0.000 1.841 116 A CA -0.052 52.172 52.037 0.312 0.000 1.479 116 A CB -0.976 18.153 19.000 0.215 0.000 1.048 116 A HN 0.903 nan 8.150 nan 0.000 0.612 117 R N 0.317 120.916 120.500 0.164 0.000 2.637 117 R HA 0.335 4.675 4.340 0.000 0.000 0.269 117 R C 0.268 176.612 176.300 0.072 0.000 1.089 117 R CA -0.456 55.702 56.100 0.097 0.000 1.177 117 R CB 0.457 30.808 30.300 0.085 0.000 1.091 117 R HN 0.687 nan 8.270 nan 0.000 0.540 118 R N 0.779 121.310 120.500 0.052 0.000 2.583 118 R HA -0.104 4.236 4.340 0.000 0.000 0.274 118 R C 0.036 176.353 176.300 0.028 0.000 0.998 118 R CA 0.464 56.588 56.100 0.039 0.000 1.081 118 R CB 0.151 30.472 30.300 0.034 0.000 0.940 118 R HN 0.460 nan 8.270 nan 0.000 0.413 119 D N 3.200 123.612 120.400 0.019 0.000 3.038 119 D HA 0.083 4.724 4.640 0.000 0.000 0.243 119 D C -0.781 175.521 176.300 0.002 0.000 1.245 119 D CA 0.178 54.178 54.000 0.000 0.000 0.871 119 D CB 0.051 40.847 40.800 -0.007 0.000 1.089 119 D HN 0.106 nan 8.370 nan 0.000 0.464 120 L N 1.183 122.413 121.223 0.012 0.000 2.309 120 L HA 0.595 4.935 4.340 0.000 0.000 0.261 120 L C -2.291 174.593 176.870 0.024 0.000 1.021 120 L CA -2.101 52.749 54.840 0.018 0.000 0.823 120 L CB 1.715 43.789 42.059 0.026 0.000 1.366 120 L HN -0.074 nan 8.230 nan 0.000 0.423 121 P HA 0.236 nan 4.420 nan 0.000 0.282 121 P C -0.783 176.549 177.300 0.054 0.000 1.259 121 P CA -0.611 62.515 63.100 0.044 0.000 0.826 121 P CB 1.467 33.198 31.700 0.052 0.000 1.064 122 E N 1.042 121.282 120.200 0.066 0.000 2.338 122 E HA 0.267 4.617 4.350 0.000 0.000 0.272 122 E C -0.635 176.014 176.600 0.080 0.000 1.029 122 E CA -0.419 56.023 56.400 0.071 0.000 0.872 122 E CB 0.281 30.023 29.700 0.070 0.000 1.015 122 E HN 0.348 nan 8.360 nan 0.000 0.417 123 L N 3.582 124.863 121.223 0.097 0.000 2.331 123 L HA 0.316 4.656 4.340 0.000 0.000 0.275 123 L C 0.210 177.160 176.870 0.133 0.000 1.022 123 L CA -1.191 53.707 54.840 0.097 0.000 0.812 123 L CB 1.251 43.354 42.059 0.073 0.000 1.257 123 L HN 0.662 nan 8.230 nan 0.000 0.435 124 D N 0.963 121.441 120.400 0.130 0.000 2.414 124 D HA 0.081 4.721 4.640 0.000 0.000 0.259 124 D C 1.323 177.729 176.300 0.176 0.000 1.269 124 D CA -0.164 53.929 54.000 0.155 0.000 1.028 124 D CB 0.467 41.385 40.800 0.197 0.000 1.093 124 D HN 0.572 nan 8.370 nan 0.000 0.545 125 G N -1.623 107.239 108.800 0.103 0.000 2.479 125 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 125 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 125 G C 0.894 175.727 174.900 -0.111 0.000 1.115 125 G CA 0.983 46.066 45.100 -0.028 0.000 0.757 125 G HN 0.642 nan 8.290 nan 0.000 0.560 126 H N -1.079 118.063 119.070 0.119 0.000 2.551 126 H HA 0.392 4.948 4.556 0.000 0.000 0.271 126 H C 1.866 177.002 175.328 -0.319 0.000 0.984 126 H CA 0.261 56.326 56.048 0.028 0.000 1.164 126 H CB 0.607 30.474 29.762 0.175 0.000 1.437 126 H HN 0.363 nan 8.280 nan 0.000 0.550 127 G N 0.245 108.793 108.800 -0.421 0.000 2.134 127 G HA2 -0.253 3.707 3.960 0.000 0.000 0.209 127 G HA3 -0.253 3.707 3.960 0.000 0.000 0.209 127 G C -0.491 174.087 174.900 -0.536 0.000 0.993 127 G CA -0.355 44.250 45.100 -0.825 0.000 0.669 127 G HN 0.519 nan 8.290 nan 0.000 0.519 128 H N -0.048 118.977 119.070 -0.075 0.000 2.533 128 H HA 0.563 5.119 4.556 0.000 0.000 0.343 128 H C 0.403 175.724 175.328 -0.011 0.000 1.160 128 H CA -0.820 55.208 56.048 -0.034 0.000 1.218 128 H CB 0.586 30.343 29.762 -0.010 0.000 1.566 128 H HN 0.111 nan 8.280 nan 0.000 0.522 129 N N 1.512 120.281 118.700 0.116 0.000 2.365 129 N HA -0.092 4.648 4.740 0.000 0.000 0.265 129 N C 1.163 176.719 175.510 0.077 0.000 1.288 129 N CA 0.272 53.368 53.050 0.076 0.000 0.869 129 N CB 0.559 39.078 38.487 0.053 0.000 1.071 129 N HN 0.611 nan 8.380 nan 0.000 0.480 130 K N 2.665 123.114 120.400 0.083 0.000 2.057 130 K HA 0.019 4.339 4.320 0.000 0.000 0.207 130 K C 0.020 176.656 176.600 0.060 0.000 1.049 130 K CA 0.980 57.314 56.287 0.078 0.000 0.931 130 K CB 0.175 32.727 32.500 0.087 0.000 0.714 130 K HN 0.538 nan 8.250 nan 0.000 0.440 131 I N 1.800 122.430 120.570 0.100 0.000 2.378 131 I HA 0.253 4.423 4.170 0.000 0.000 0.291 131 I C -0.773 175.409 176.117 0.108 0.000 0.992 131 I CA -0.764 60.623 61.300 0.146 0.000 1.154 131 I CB 1.894 40.075 38.000 0.302 0.000 1.315 131 I HN 0.006 nan 8.210 nan 0.000 0.448 132 K N 6.032 126.396 120.400 -0.060 0.000 2.482 132 K HA 0.543 4.863 4.320 0.000 0.000 0.257 132 K C -2.785 173.432 176.600 -0.638 0.000 0.969 132 K CA -1.877 54.204 56.287 -0.344 0.000 0.842 132 K CB 2.326 34.643 32.500 -0.304 0.000 1.359 132 K HN 0.160 nan 8.250 nan 0.000 0.441 133 P HA 0.069 nan 4.420 nan 0.000 0.272 133 P C 0.223 177.203 177.300 -0.533 0.000 1.223 133 P CA -0.087 62.264 63.100 -1.249 0.000 0.784 133 P CB 0.525 31.528 31.700 -1.162 0.000 0.923 134 M N 3.104 122.520 119.600 -0.306 0.000 2.374 134 M HA -0.155 4.325 4.480 0.000 0.000 0.264 134 M C 1.675 177.911 176.300 -0.108 0.000 1.067 134 M CA 1.570 56.779 55.300 -0.151 0.000 1.103 134 M CB -0.224 32.362 32.600 -0.024 0.000 1.402 134 M HN 0.231 nan 8.290 nan 0.000 0.444 135 K N -0.290 120.027 120.400 -0.138 0.000 2.283 135 K HA -0.048 4.272 4.320 0.000 0.000 0.202 135 K C 1.112 177.650 176.600 -0.102 0.000 1.048 135 K CA 1.452 57.684 56.287 -0.090 0.000 0.948 135 K CB -0.191 32.258 32.500 -0.086 0.000 0.742 135 K HN 0.333 nan 8.250 nan 0.000 0.458 136 A N 0.673 123.393 122.820 -0.166 0.000 2.465 136 A HA 0.466 4.786 4.320 0.000 0.000 0.255 136 A C 0.505 178.009 177.584 -0.133 0.000 1.274 136 A CA -0.030 51.916 52.037 -0.150 0.000 0.920 136 A CB 0.304 19.185 19.000 -0.199 0.000 1.033 136 A HN 0.343 nan 8.150 nan 0.000 0.516 137 A N 0.788 123.539 122.820 -0.114 0.000 2.508 137 A HA 0.676 4.996 4.320 0.000 0.000 0.336 137 A C 0.513 178.167 177.584 0.118 0.000 1.360 137 A CA 0.083 52.075 52.037 -0.076 0.000 0.841 137 A CB -0.380 18.441 19.000 -0.299 0.000 1.136 137 A HN 1.118 nan 8.150 nan 0.000 0.489 138 A N 1.390 124.265 122.820 0.092 0.000 2.566 138 A HA 0.462 4.782 4.320 0.000 0.000 0.245 138 A C 1.624 179.312 177.584 0.174 0.000 1.056 138 A CA 1.046 53.143 52.037 0.101 0.000 0.757 138 A CB -0.433 18.589 19.000 0.036 0.000 0.979 138 A HN 2.589 nan 8.150 nan 0.000 0.508 139 G N 1.499 110.371 108.800 0.120 0.000 2.258 139 G HA2 -0.225 3.736 3.960 0.000 0.000 0.233 139 G HA3 -0.225 3.736 3.960 0.000 0.000 0.233 139 G C 0.083 175.032 174.900 0.083 0.000 1.006 139 G CA 0.190 45.320 45.100 0.050 0.000 0.620 139 G HN 0.693 nan 8.290 nan 0.000 0.511 140 F N 3.635 123.647 119.950 0.102 0.000 2.429 140 F HA 0.661 5.188 4.527 0.000 0.000 0.348 140 F C 1.148 177.062 175.800 0.190 0.000 1.109 140 F CA 0.587 58.655 58.000 0.113 0.000 1.232 140 F CB 0.815 39.825 39.000 0.017 0.000 1.157 140 F HN 0.482 nan 8.300 nan 0.000 0.564 141 H N -0.582 118.559 119.070 0.118 0.000 3.037 141 H HA 0.356 4.912 4.556 0.000 0.000 0.336 141 H C -1.677 173.691 175.328 0.068 0.000 1.323 141 H CA -1.198 54.895 56.048 0.074 0.000 1.159 141 H CB 0.246 30.020 29.762 0.021 0.000 1.882 141 H HN 0.268 nan 8.280 nan 0.000 0.535 142 V N 2.737 122.681 119.914 0.050 0.000 2.446 142 V HA 0.037 4.158 4.120 0.000 0.000 0.276 142 V C 1.441 177.521 176.094 -0.023 0.000 1.030 142 V CA 0.850 63.146 62.300 -0.006 0.000 1.033 142 V CB 0.629 32.481 31.823 0.050 0.000 0.993 142 V HN 0.883 nan 8.190 nan 0.000 0.477 143 S N 2.958 118.583 115.700 -0.124 0.000 2.524 143 S HA 0.610 5.080 4.470 0.000 0.000 0.215 143 S C 0.473 175.071 174.600 -0.004 0.000 0.986 143 S CA 0.286 58.449 58.200 -0.062 0.000 0.911 143 S CB 0.453 63.558 63.200 -0.159 0.000 0.805 143 S HN 1.260 nan 8.310 nan 0.000 0.501 144 A N -0.296 122.521 122.820 -0.004 0.000 2.594 144 A HA 0.713 5.033 4.320 0.000 0.000 0.296 144 A C 0.181 177.772 177.584 0.012 0.000 1.056 144 A CA -0.184 51.858 52.037 0.008 0.000 0.693 144 A CB 0.398 19.399 19.000 0.002 0.000 1.278 144 A HN 1.759 nan 8.150 nan 0.000 0.408 145 G N 0.359 109.169 108.800 0.017 0.000 2.758 145 G HA2 0.328 4.288 3.960 0.000 0.000 0.686 145 G HA3 0.328 4.288 3.960 0.000 0.000 0.686 145 G C -0.309 174.606 174.900 0.025 0.000 1.389 145 G CA 0.018 45.130 45.100 0.019 0.000 0.845 145 G HN 1.947 nan 8.290 nan 0.000 0.572 146 K N 0.534 120.950 120.400 0.026 0.000 2.472 146 K HA 0.171 4.491 4.320 0.000 0.000 0.280 146 K C 0.657 177.278 176.600 0.036 0.000 1.028 146 K CA 0.094 56.399 56.287 0.030 0.000 1.045 146 K CB 0.365 32.883 32.500 0.030 0.000 0.902 146 K HN 0.662 nan 8.250 nan 0.000 0.478 147 N N 6.234 124.957 118.700 0.039 0.000 2.411 147 N HA 0.106 4.846 4.740 0.000 0.000 0.259 147 N C -1.841 173.698 175.510 0.047 0.000 1.103 147 N CA -1.927 51.150 53.050 0.046 0.000 0.954 147 N CB 1.051 39.566 38.487 0.048 0.000 1.085 147 N HN 0.480 nan 8.380 nan 0.000 0.485 148 P HA -0.007 nan 4.420 nan 0.000 0.225 148 P C 0.524 177.859 177.300 0.058 0.000 1.156 148 P CA 0.456 63.590 63.100 0.057 0.000 0.787 148 P CB 0.421 32.160 31.700 0.066 0.000 0.802 149 I N 0.688 121.294 120.570 0.061 0.000 2.742 149 I HA 0.043 4.213 4.170 0.000 0.000 0.287 149 I C 1.613 177.758 176.117 0.046 0.000 1.186 149 I CA 1.446 62.781 61.300 0.059 0.000 1.417 149 I CB -0.550 37.486 38.000 0.059 0.000 1.377 149 I HN 0.199 nan 8.210 nan 0.000 0.556 150 G N 4.796 113.621 108.800 0.043 0.000 2.176 150 G HA2 -0.204 3.756 3.960 0.000 0.000 0.232 150 G HA3 -0.204 3.756 3.960 0.000 0.000 0.232 150 G C -0.164 174.753 174.900 0.029 0.000 0.986 150 G CA -0.665 44.455 45.100 0.032 0.000 0.643 150 G HN 0.372 nan 8.290 nan 0.000 0.522 151 L N 2.863 124.107 121.223 0.035 0.000 2.350 151 L HA 0.544 4.884 4.340 0.000 0.000 0.275 151 L C -1.409 175.477 176.870 0.027 0.000 1.099 151 L CA -2.425 52.434 54.840 0.033 0.000 0.808 151 L CB 0.725 42.809 42.059 0.041 0.000 1.149 151 L HN 0.021 nan 8.230 nan 0.000 0.442 152 P HA 0.172 nan 4.420 nan 0.000 0.278 152 P C -1.032 176.271 177.300 0.005 0.000 1.238 152 P CA -0.307 62.794 63.100 0.000 0.000 0.794 152 P CB 1.373 33.071 31.700 -0.004 0.000 0.955 153 V N 3.890 123.786 119.914 -0.030 0.000 2.435 153 V HA 0.424 4.545 4.120 0.000 0.000 0.290 153 V C 0.784 176.827 176.094 -0.086 0.000 1.030 153 V CA -0.582 61.702 62.300 -0.026 0.000 0.881 153 V CB 1.239 33.053 31.823 -0.016 0.000 0.983 153 V HN 0.557 nan 8.190 nan 0.000 0.445 154 R N 2.158 122.662 120.500 0.007 0.000 2.604 154 R HA 0.706 5.046 4.340 0.000 0.000 0.287 154 R C 0.213 176.522 176.300 0.015 0.000 0.970 154 R CA -0.278 55.837 56.100 0.026 0.000 0.946 154 R CB 1.849 32.256 30.300 0.179 0.000 1.127 154 R HN 0.903 nan 8.270 nan 0.000 0.473 155 G N 0.195 109.022 108.800 0.045 0.000 2.511 155 G HA2 0.174 4.134 3.960 0.000 0.000 0.316 155 G HA3 0.174 4.134 3.960 0.000 0.000 0.316 155 G C 0.922 175.858 174.900 0.061 0.000 1.210 155 G CA -0.466 44.721 45.100 0.144 0.000 0.969 155 G HN 0.961 nan 8.290 nan 0.000 0.492 156 C N -0.659 118.670 119.300 0.049 0.000 2.430 156 C HA 0.013 4.473 4.460 0.000 0.000 0.288 156 C C 1.450 176.519 174.990 0.133 0.000 1.448 156 C CA 0.837 59.913 59.018 0.095 0.000 1.784 156 C CB -0.913 26.861 27.740 0.058 0.000 1.776 156 C HN 0.641 nan 8.230 nan 0.000 0.547 157 D N 0.669 121.138 120.400 0.116 0.000 2.336 157 D HA 0.062 4.702 4.640 0.000 0.000 0.228 157 D C 1.112 177.468 176.300 0.093 0.000 1.120 157 D CA -0.233 53.824 54.000 0.094 0.000 0.839 157 D CB -0.798 40.049 40.800 0.079 0.000 0.932 157 D HN 0.663 nan 8.370 nan 0.000 0.509 158 L N -1.237 120.068 121.223 0.136 0.000 4.179 158 L HA -0.268 4.072 4.340 0.000 0.000 0.418 158 L C 0.014 176.928 176.870 0.074 0.000 1.168 158 L CA 0.639 55.554 54.840 0.125 0.000 0.972 158 L CB -1.699 40.408 42.059 0.081 0.000 2.005 158 L HN 0.151 nan 8.230 nan 0.000 0.935 159 E N 0.344 120.577 120.200 0.056 0.000 2.202 159 E HA 0.623 4.973 4.350 0.000 0.000 0.272 159 E C -0.297 176.283 176.600 -0.032 0.000 0.951 159 E CA -0.753 55.655 56.400 0.013 0.000 0.813 159 E CB 1.251 30.957 29.700 0.010 0.000 1.151 159 E HN 0.119 nan 8.360 nan 0.000 0.398 160 I N 3.001 123.539 120.570 -0.053 0.000 2.441 160 I HA 0.254 4.424 4.170 0.000 0.000 0.287 160 I C 0.775 176.777 176.117 -0.192 0.000 1.049 160 I CA 0.507 61.745 61.300 -0.105 0.000 1.381 160 I CB 1.495 39.456 38.000 -0.066 0.000 1.409 160 I HN 0.703 nan 8.210 nan 0.000 0.523 161 A N 4.016 126.618 122.820 -0.363 0.000 2.382 161 A HA 0.754 5.074 4.320 0.000 0.000 0.228 161 A C 0.810 178.167 177.584 -0.377 0.000 1.217 161 A CA 0.644 52.372 52.037 -0.514 0.000 0.923 161 A CB -0.076 18.166 19.000 -1.263 0.000 0.979 161 A HN 0.863 nan 8.150 nan 0.000 0.515 162 G N -0.177 108.468 108.800 -0.259 0.000 2.360 162 G HA2 0.449 4.409 3.960 0.000 0.000 0.276 162 G HA3 0.449 4.409 3.960 0.000 0.000 0.276 162 G C -1.560 173.293 174.900 -0.078 0.000 1.256 162 G CA -0.101 44.917 45.100 -0.137 0.000 0.890 162 G HN 0.790 nan 8.290 nan 0.000 0.486 163 K N -1.089 119.293 120.400 -0.030 0.000 2.546 163 K HA 0.695 5.015 4.320 0.000 0.000 0.264 163 K C -0.989 175.628 176.600 0.029 0.000 0.937 163 K CA -0.963 55.324 56.287 0.000 0.000 0.833 163 K CB 2.179 34.680 32.500 0.002 0.000 1.378 163 K HN 0.535 nan 8.250 nan 0.000 0.432 164 V N 2.366 122.308 119.914 0.046 0.000 2.637 164 V HA 0.062 4.182 4.120 0.000 0.000 0.296 164 V C 1.020 177.154 176.094 0.066 0.000 1.046 164 V CA -0.022 62.319 62.300 0.069 0.000 1.066 164 V CB 1.010 32.880 31.823 0.077 0.000 0.968 164 V HN 0.772 nan 8.190 nan 0.000 0.483 165 V N -0.991 118.973 119.914 0.083 0.000 3.502 165 V HA 0.559 4.679 4.120 0.000 0.000 0.288 165 V C -0.013 176.135 176.094 0.089 0.000 1.461 165 V CA 0.302 62.646 62.300 0.074 0.000 1.029 165 V CB 0.528 32.391 31.823 0.068 0.000 0.843 165 V HN 0.839 nan 8.190 nan 0.000 0.438 166 D N -0.957 119.519 120.400 0.125 0.000 2.807 166 D HA 0.476 5.116 4.640 0.000 0.000 0.279 166 D C -1.735 174.692 176.300 0.211 0.000 1.247 166 D CA -0.315 53.766 54.000 0.135 0.000 0.749 166 D CB 1.705 42.570 40.800 0.110 0.000 1.264 166 D HN 0.154 nan 8.370 nan 0.000 0.421 167 I N 1.355 122.037 120.570 0.187 0.000 2.465 167 I HA 0.419 4.589 4.170 0.000 0.000 0.291 167 I C -0.756 175.524 176.117 0.273 0.000 1.014 167 I CA -0.739 60.707 61.300 0.244 0.000 1.093 167 I CB 1.505 39.594 38.000 0.148 0.000 1.267 167 I HN 0.237 nan 8.210 nan 0.000 0.431 168 W N 6.661 128.012 121.300 0.085 0.000 2.338 168 W HA 0.541 5.201 4.660 0.000 0.000 0.307 168 W C -0.070 176.484 176.519 0.058 0.000 1.167 168 W CA -0.593 56.796 57.345 0.074 0.000 1.208 168 W CB 1.323 30.866 29.460 0.139 0.000 1.228 168 W HN 0.175 nan 8.180 nan 0.000 0.499 169 V N 0.518 120.496 119.914 0.107 0.000 2.919 169 V HA 0.522 4.642 4.120 0.000 0.000 0.316 169 V C -0.534 175.544 176.094 -0.027 0.000 1.077 169 V CA -1.031 61.273 62.300 0.008 0.000 0.977 169 V CB 2.108 33.840 31.823 -0.152 0.000 1.039 169 V HN 0.493 nan 8.190 nan 0.000 0.441 170 D N 1.718 122.112 120.400 -0.009 0.000 2.359 170 D HA 0.371 5.012 4.640 0.000 0.000 0.230 170 D C 0.892 177.160 176.300 -0.053 0.000 1.118 170 D CA -0.124 53.879 54.000 0.005 0.000 0.844 170 D CB 1.546 42.372 40.800 0.043 0.000 1.059 170 D HN 0.620 nan 8.370 nan 0.000 0.493 171 I N 5.358 125.855 120.570 -0.122 0.000 2.233 171 I HA -0.112 4.058 4.170 0.000 0.000 0.243 171 I C -0.502 175.695 176.117 0.133 0.000 1.093 171 I CA 0.510 61.731 61.300 -0.132 0.000 1.380 171 I CB -0.733 37.143 38.000 -0.207 0.000 1.067 171 I HN 0.424 nan 8.210 nan 0.000 0.413 172 P HA -0.134 nan 4.420 nan 0.000 0.223 172 P C 0.812 178.184 177.300 0.120 0.000 1.151 172 P CA 1.486 64.666 63.100 0.134 0.000 0.787 172 P CB 0.009 31.783 31.700 0.122 0.000 0.788 173 E N -0.616 119.646 120.200 0.104 0.000 2.538 173 E HA 0.074 4.424 4.350 0.000 0.000 0.207 173 E C -0.211 176.454 176.600 0.108 0.000 1.002 173 E CA -0.221 56.232 56.400 0.087 0.000 0.952 173 E CB -0.003 29.732 29.700 0.059 0.000 1.031 173 E HN 0.197 nan 8.360 nan 0.000 0.476 174 Q N 0.623 120.530 119.800 0.179 0.000 2.423 174 Q HA -0.222 4.118 4.340 0.000 0.000 0.368 174 Q C -0.571 175.522 176.000 0.155 0.000 1.371 174 Q CA 0.763 56.731 55.803 0.274 0.000 1.106 174 Q CB -1.194 27.684 28.738 0.232 0.000 1.263 174 Q HN 0.368 nan 8.270 nan 0.000 0.325 175 M N -0.183 119.483 119.600 0.110 0.000 2.470 175 M HA 0.596 5.076 4.480 0.000 0.000 0.285 175 M C -1.372 174.960 176.300 0.053 0.000 1.213 175 M CA -0.416 54.923 55.300 0.065 0.000 0.901 175 M CB 2.037 34.660 32.600 0.039 0.000 1.718 175 M HN 0.293 nan 8.290 nan 0.000 0.469 176 A N 3.372 126.218 122.820 0.044 0.000 2.409 176 A HA 0.494 4.814 4.320 0.000 0.000 0.262 176 A C 0.240 177.826 177.584 0.002 0.000 1.113 176 A CA -0.255 51.812 52.037 0.050 0.000 0.790 176 A CB 0.320 19.350 19.000 0.049 0.000 1.046 176 A HN 1.025 nan 8.150 nan 0.000 0.496 177 R N 1.119 121.628 120.500 0.014 0.000 2.276 177 R HA 0.283 4.623 4.340 0.000 0.000 0.195 177 R C -0.859 175.166 176.300 -0.459 0.000 0.908 177 R CA 0.592 56.572 56.100 -0.200 0.000 1.083 177 R CB 0.424 30.642 30.300 -0.137 0.000 1.182 177 R HN 0.665 nan 8.270 nan 0.000 0.608 178 F N 0.163 120.148 119.950 0.058 0.000 2.643 178 F HA 0.497 5.025 4.527 0.000 0.000 0.314 178 F C -0.575 175.259 175.800 0.056 0.000 1.096 178 F CA -0.966 57.029 58.000 -0.008 0.000 0.953 178 F CB 1.606 40.502 39.000 -0.175 0.000 1.345 178 F HN -0.304 nan 8.300 nan 0.000 0.468 179 L N 1.332 122.704 121.223 0.249 0.000 2.333 179 L HA 0.430 4.770 4.340 0.000 0.000 0.280 179 L C -0.566 176.393 176.870 0.148 0.000 1.004 179 L CA -0.617 54.341 54.840 0.197 0.000 0.820 179 L CB 2.003 44.148 42.059 0.142 0.000 1.247 179 L HN 0.630 nan 8.230 nan 0.000 0.416 180 E N 2.565 122.884 120.200 0.199 0.000 2.194 180 E HA 0.405 4.755 4.350 0.000 0.000 0.284 180 E C -1.387 175.283 176.600 0.117 0.000 1.035 180 E CA -0.497 55.989 56.400 0.142 0.000 0.836 180 E CB 1.480 31.373 29.700 0.321 0.000 1.070 180 E HN 0.270 nan 8.360 nan 0.000 0.401 181 V N 4.561 124.524 119.914 0.082 0.000 2.495 181 V HA 0.220 4.340 4.120 0.000 0.000 0.298 181 V C -0.211 175.918 176.094 0.058 0.000 1.031 181 V CA -0.736 61.612 62.300 0.081 0.000 0.871 181 V CB 1.690 33.582 31.823 0.115 0.000 0.988 181 V HN 0.728 nan 8.190 nan 0.000 0.432 182 E N 4.304 124.528 120.200 0.040 0.000 2.174 182 E HA 0.553 4.903 4.350 0.000 0.000 0.282 182 E C -1.095 175.506 176.600 0.002 0.000 0.992 182 E CA -0.512 55.902 56.400 0.023 0.000 0.803 182 E CB 1.063 30.776 29.700 0.022 0.000 1.090 182 E HN 0.574 nan 8.360 nan 0.000 0.396 183 L N 4.062 125.285 121.223 0.001 0.000 2.431 183 L HA 0.304 4.644 4.340 0.000 0.000 0.260 183 L C 1.545 178.404 176.870 -0.018 0.000 1.098 183 L CA -0.756 54.075 54.840 -0.016 0.000 0.800 183 L CB 0.692 42.755 42.059 0.007 0.000 1.210 183 L HN 0.624 nan 8.230 nan 0.000 0.465 184 K N 0.694 121.077 120.400 -0.028 0.000 2.160 184 K HA -0.184 4.136 4.320 0.000 0.000 0.206 184 K C 1.226 177.820 176.600 -0.011 0.000 1.047 184 K CA 1.653 57.927 56.287 -0.021 0.000 0.930 184 K CB -0.157 32.329 32.500 -0.024 0.000 0.720 184 K HN 0.725 nan 8.250 nan 0.000 0.450 185 D N -0.667 119.729 120.400 -0.007 0.000 2.363 185 D HA -0.061 4.579 4.640 0.000 0.000 0.226 185 D C 1.144 177.442 176.300 -0.003 0.000 1.020 185 D CA 1.102 55.099 54.000 -0.004 0.000 0.892 185 D CB 0.178 40.977 40.800 -0.002 0.000 0.900 185 D HN 0.331 nan 8.370 nan 0.000 0.531 186 G N 0.278 109.076 108.800 -0.003 0.000 2.225 186 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 186 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 186 G C 0.457 175.358 174.900 0.003 0.000 0.988 186 G CA 0.567 45.667 45.100 0.000 0.000 0.625 186 G HN 0.822 nan 8.290 nan 0.000 0.527 187 S N -0.002 115.698 115.700 0.001 0.000 2.669 187 S HA 0.793 5.263 4.470 0.000 0.000 0.270 187 S C 0.254 174.858 174.600 0.006 0.000 1.225 187 S CA 0.725 58.925 58.200 -0.000 0.000 0.991 187 S CB 1.903 65.098 63.200 -0.010 0.000 0.987 187 S HN 1.603 nan 8.310 nan 0.000 0.552 188 T N -1.130 113.426 114.554 0.004 0.000 2.930 188 T HA 0.818 5.168 4.350 0.000 0.000 0.290 188 T C -0.796 173.890 174.700 -0.025 0.000 1.052 188 T CA -1.104 61.001 62.100 0.009 0.000 1.017 188 T CB 1.239 70.128 68.868 0.035 0.000 1.137 188 T HN 0.659 nan 8.240 nan 0.000 0.511 189 R N 0.292 120.776 120.500 -0.026 0.000 2.774 189 R HA 0.543 4.883 4.340 0.000 0.000 0.272 189 R C -1.173 175.057 176.300 -0.116 0.000 1.000 189 R CA -0.871 55.179 56.100 -0.083 0.000 0.906 189 R CB 1.827 32.108 30.300 -0.033 0.000 1.227 189 R HN 0.691 nan 8.270 nan 0.000 0.468 190 L N 2.103 123.190 121.223 -0.227 0.000 2.309 190 L HA 0.488 4.828 4.340 0.000 0.000 0.282 190 L C -0.466 176.377 176.870 -0.046 0.000 1.036 190 L CA -0.978 53.700 54.840 -0.270 0.000 0.806 190 L CB 1.060 42.693 42.059 -0.711 0.000 1.220 190 L HN 0.122 nan 8.230 nan 0.000 0.429 191 L N 4.923 126.207 121.223 0.101 0.000 2.356 191 L HA 0.510 4.850 4.340 0.000 0.000 0.277 191 L C -2.199 174.801 176.870 0.215 0.000 0.996 191 L CA -1.786 53.135 54.840 0.135 0.000 0.822 191 L CB 2.160 44.282 42.059 0.106 0.000 1.256 191 L HN 0.290 nan 8.230 nan 0.000 0.413 192 P HA 0.044 nan 4.420 nan 0.000 0.271 192 P C 0.657 177.882 177.300 -0.124 0.000 1.216 192 P CA -0.430 62.587 63.100 -0.139 0.000 0.771 192 P CB 1.005 32.626 31.700 -0.133 0.000 0.864 193 M N 3.619 123.095 119.600 -0.207 0.000 2.149 193 M HA -0.207 4.273 4.480 0.000 0.000 0.261 193 M C 1.594 177.851 176.300 -0.073 0.000 1.064 193 M CA 2.133 57.373 55.300 -0.099 0.000 1.102 193 M CB -1.117 31.418 32.600 -0.110 0.000 1.369 193 M HN 0.265 nan 8.290 nan 0.000 0.408 194 Q N -1.180 118.557 119.800 -0.105 0.000 2.500 194 Q HA 0.034 4.374 4.340 0.000 0.000 0.213 194 Q C 0.905 176.879 176.000 -0.043 0.000 0.974 194 Q CA 0.848 56.611 55.803 -0.068 0.000 0.918 194 Q CB -0.168 28.522 28.738 -0.080 0.000 0.980 194 Q HN 0.421 nan 8.270 nan 0.000 0.505 195 M N -0.268 119.308 119.600 -0.039 0.000 2.346 195 M HA 0.224 4.704 4.480 0.000 0.000 0.280 195 M C -0.130 176.166 176.300 -0.007 0.000 1.075 195 M CA -0.039 55.247 55.300 -0.024 0.000 0.989 195 M CB 0.405 32.987 32.600 -0.030 0.000 1.447 195 M HN -0.010 nan 8.290 nan 0.000 0.511 196 V N -0.948 118.970 119.914 0.007 0.000 2.919 196 V HA 0.725 4.845 4.120 0.000 0.000 0.316 196 V C -0.665 175.458 176.094 0.047 0.000 1.077 196 V CA -1.039 61.280 62.300 0.032 0.000 0.977 196 V CB 2.572 34.424 31.823 0.048 0.000 1.039 196 V HN 0.242 nan 8.190 nan 0.000 0.441 197 K N 2.336 122.784 120.400 0.079 0.000 2.425 197 K HA 0.651 4.971 4.320 0.000 0.000 0.259 197 K C -1.277 175.378 176.600 0.091 0.000 0.978 197 K CA -0.504 55.835 56.287 0.088 0.000 0.883 197 K CB 1.584 34.160 32.500 0.127 0.000 1.110 197 K HN 0.736 nan 8.250 nan 0.000 0.436 198 V N 5.652 125.605 119.914 0.064 0.000 2.389 198 V HA 0.170 4.290 4.120 0.000 0.000 0.264 198 V C -0.046 176.079 176.094 0.052 0.000 1.049 198 V CA -0.322 62.014 62.300 0.060 0.000 0.932 198 V CB 0.614 32.466 31.823 0.048 0.000 1.011 198 V HN 0.784 nan 8.190 nan 0.000 0.475 199 Q N 2.421 122.254 119.800 0.055 0.000 2.241 199 Q HA 0.348 4.688 4.340 0.000 0.000 0.262 199 Q C 1.382 177.402 176.000 0.032 0.000 1.014 199 Q CA -0.196 55.630 55.803 0.039 0.000 0.885 199 Q CB 1.668 30.427 28.738 0.035 0.000 1.311 199 Q HN 0.800 nan 8.270 nan 0.000 0.461 200 S N 0.809 116.523 115.700 0.023 0.000 2.389 200 S HA -0.302 4.168 4.470 0.000 0.000 0.231 200 S C 0.926 175.539 174.600 0.022 0.000 1.052 200 S CA 2.183 60.395 58.200 0.020 0.000 1.053 200 S CB -0.669 62.539 63.200 0.014 0.000 0.886 200 S HN 0.887 nan 8.310 nan 0.000 0.456 201 N N 0.588 119.301 118.700 0.022 0.000 2.299 201 N HA 0.256 4.996 4.740 0.000 0.000 0.246 201 N C -0.014 175.512 175.510 0.028 0.000 1.254 201 N CA -0.665 52.398 53.050 0.022 0.000 0.879 201 N CB 0.614 39.110 38.487 0.015 0.000 1.214 201 N HN 0.426 nan 8.380 nan 0.000 0.510 202 R N -0.021 120.502 120.500 0.038 0.000 3.033 202 R HA 0.152 4.492 4.340 0.000 0.000 0.284 202 R C -2.548 173.795 176.300 0.072 0.000 0.997 202 R CA -0.477 55.653 56.100 0.051 0.000 0.851 202 R CB 0.774 31.105 30.300 0.052 0.000 1.297 202 R HN -0.091 nan 8.270 nan 0.000 0.518 203 V N 2.656 122.621 119.914 0.084 0.000 2.370 203 V HA 0.357 4.477 4.120 0.000 0.000 0.283 203 V C -0.470 175.713 176.094 0.148 0.000 1.023 203 V CA -0.634 61.729 62.300 0.104 0.000 0.857 203 V CB 0.972 32.848 31.823 0.088 0.000 0.985 203 V HN 0.724 nan 8.190 nan 0.000 0.443 204 H N 3.711 122.817 119.070 0.059 0.000 2.458 204 H HA 0.704 5.260 4.556 0.000 0.000 0.330 204 H C -0.919 174.463 175.328 0.091 0.000 1.111 204 H CA -0.374 55.717 56.048 0.071 0.000 1.245 204 H CB 1.788 31.580 29.762 0.050 0.000 1.456 204 H HN 0.384 nan 8.280 nan 0.000 0.488 205 V N 6.030 125.672 119.914 -0.453 0.000 2.380 205 V HA 0.121 4.241 4.120 0.000 0.000 0.286 205 V C 0.727 176.610 176.094 -0.352 0.000 1.015 205 V CA -0.554 61.609 62.300 -0.229 0.000 0.834 205 V CB 1.267 33.109 31.823 0.032 0.000 1.009 205 V HN 0.950 nan 8.190 nan 0.000 0.428 206 N N 3.363 121.942 118.700 -0.201 0.000 2.173 206 N HA -0.090 4.650 4.740 0.000 0.000 0.184 206 N C 2.027 177.502 175.510 -0.059 0.000 1.025 206 N CA 1.139 54.141 53.050 -0.080 0.000 0.852 206 N CB 0.100 38.607 38.487 0.033 0.000 0.998 206 N HN 0.781 nan 8.380 nan 0.000 0.427 207 A N 0.857 123.634 122.820 -0.072 0.000 2.032 207 A HA -0.064 4.256 4.320 0.000 0.000 0.221 207 A C 0.815 178.334 177.584 -0.109 0.000 1.165 207 A CA 1.167 53.152 52.037 -0.085 0.000 0.645 207 A CB -0.288 18.656 19.000 -0.093 0.000 0.807 207 A HN 0.207 nan 8.150 nan 0.000 0.453 208 L N -0.644 120.499 121.223 -0.132 0.000 2.354 208 L HA 0.443 4.783 4.340 0.000 0.000 0.264 208 L C 0.100 176.987 176.870 0.028 0.000 1.008 208 L CA -0.730 54.024 54.840 -0.143 0.000 0.819 208 L CB 2.315 44.114 42.059 -0.434 0.000 1.339 208 L HN 0.222 nan 8.230 nan 0.000 0.420 209 S N -1.144 114.613 115.700 0.095 0.000 2.651 209 S HA 0.247 4.717 4.470 0.000 0.000 0.291 209 S C 1.033 175.854 174.600 0.368 0.000 1.141 209 S CA -0.097 58.214 58.200 0.186 0.000 1.027 209 S CB 1.692 64.959 63.200 0.112 0.000 1.043 209 S HN 0.750 nan 8.310 nan 0.000 0.530 210 S N 0.763 116.640 115.700 0.296 0.000 2.380 210 S HA -0.255 4.215 4.470 0.000 0.000 0.229 210 S C 1.270 176.029 174.600 0.265 0.000 1.043 210 S CA 1.568 59.895 58.200 0.212 0.000 1.038 210 S CB -1.130 62.079 63.200 0.015 0.000 0.872 210 S HN 0.923 nan 8.310 nan 0.000 0.456 211 D N 1.100 121.613 120.400 0.188 0.000 2.371 211 D HA 0.005 4.645 4.640 0.000 0.000 0.234 211 D C 1.399 177.809 176.300 0.184 0.000 1.049 211 D CA 0.299 54.390 54.000 0.151 0.000 0.907 211 D CB -0.202 40.656 40.800 0.097 0.000 0.891 211 D HN 0.489 nan 8.370 nan 0.000 0.531 212 L N -1.293 120.086 121.223 0.260 0.000 2.701 212 L HA 0.176 4.516 4.340 0.000 0.000 0.238 212 L C 1.451 178.459 176.870 0.230 0.000 1.106 212 L CA -0.271 54.698 54.840 0.216 0.000 0.898 212 L CB -0.024 42.108 42.059 0.121 0.000 1.188 212 L HN -0.178 nan 8.230 nan 0.000 0.508 213 F N 1.043 121.047 119.950 0.090 0.000 2.216 213 F HA -0.180 4.347 4.527 0.000 0.000 0.300 213 F C 2.579 178.375 175.800 -0.007 0.000 1.085 213 F CA 1.303 59.335 58.000 0.053 0.000 1.326 213 F CB -0.598 38.417 39.000 0.024 0.000 1.027 213 F HN 0.054 nan 8.300 nan 0.000 0.497 214 A N 0.008 122.936 122.820 0.181 0.000 2.015 214 A HA -0.001 4.320 4.320 0.000 0.000 0.219 214 A C 2.550 180.116 177.584 -0.030 0.000 1.163 214 A CA 1.540 53.614 52.037 0.061 0.000 0.646 214 A CB -1.455 17.581 19.000 0.060 0.000 0.806 214 A HN 0.389 nan 8.150 nan 0.000 0.448 215 G N -0.171 108.616 108.800 -0.023 0.000 2.448 215 G HA2 0.087 4.047 3.960 0.000 0.000 0.218 215 G HA3 0.087 4.047 3.960 0.000 0.000 0.218 215 G C 0.742 175.269 174.900 -0.621 0.000 1.135 215 G CA 0.106 45.122 45.100 -0.139 0.000 0.784 215 G HN 0.484 nan 8.290 nan 0.000 0.543 216 I N 2.212 122.349 120.570 -0.723 0.000 2.989 216 I HA -0.019 4.151 4.170 0.000 0.000 0.311 216 I C -1.896 173.872 176.117 -0.583 0.000 1.221 216 I CA -1.163 59.593 61.300 -0.907 0.000 1.449 216 I CB 0.462 38.233 38.000 -0.382 0.000 1.325 216 I HN 0.001 nan 8.210 nan 0.000 0.557 217 P HA 0.018 nan 4.420 nan 0.000 0.267 217 P C -0.419 176.707 177.300 -0.290 0.000 1.200 217 P CA -0.016 62.864 63.100 -0.367 0.000 0.772 217 P CB 0.457 31.945 31.700 -0.354 0.000 0.855 218 T N -0.068 114.346 114.554 -0.232 0.000 2.925 218 T HA 0.707 5.057 4.350 0.000 0.000 0.285 218 T C 0.332 174.917 174.700 -0.192 0.000 1.021 218 T CA -0.951 61.032 62.100 -0.194 0.000 1.042 218 T CB 0.583 69.367 68.868 -0.141 0.000 1.037 218 T HN 0.320 nan 8.240 nan 0.000 0.481 219 I N -0.477 119.981 120.570 -0.186 0.000 2.488 219 I HA 0.488 4.658 4.170 0.000 0.000 0.299 219 I C 1.064 177.122 176.117 -0.099 0.000 0.984 219 I CA -1.225 59.974 61.300 -0.167 0.000 1.250 219 I CB 1.317 39.190 38.000 -0.212 0.000 1.389 219 I HN 0.582 nan 8.210 nan 0.000 0.488 220 K N 2.455 122.807 120.400 -0.081 0.000 1.968 220 K HA -0.084 4.236 4.320 0.000 0.000 0.222 220 K C 1.095 177.682 176.600 -0.021 0.000 1.043 220 K CA 1.571 57.829 56.287 -0.049 0.000 0.991 220 K CB -0.354 32.120 32.500 -0.043 0.000 0.744 220 K HN 0.754 nan 8.250 nan 0.000 0.445 221 S N 1.292 116.991 115.700 -0.001 0.000 2.564 221 S HA 0.092 4.562 4.470 0.000 0.000 0.278 221 S C -1.807 172.836 174.600 0.072 0.000 1.333 221 S CA -1.457 56.759 58.200 0.027 0.000 1.048 221 S CB 0.930 64.150 63.200 0.033 0.000 0.900 221 S HN 0.092 nan 8.310 nan 0.000 0.505 222 P HA 0.123 nan 4.420 nan 0.000 0.255 222 P C 0.514 177.929 177.300 0.192 0.000 1.248 222 P CA 0.398 63.583 63.100 0.141 0.000 0.807 222 P CB -0.100 31.644 31.700 0.073 0.000 1.150 223 T N -3.174 111.447 114.554 0.111 0.000 3.145 223 T HA 0.272 4.622 4.350 0.000 0.000 0.281 223 T C 0.181 174.887 174.700 0.010 0.000 1.003 223 T CA -0.384 61.678 62.100 -0.062 0.000 0.901 223 T CB -0.087 68.720 68.868 -0.102 0.000 1.112 223 T HN 0.307 nan 8.240 nan 0.000 0.535 224 E N 0.124 120.492 120.200 0.281 0.000 2.390 224 E HA 0.577 4.927 4.350 0.000 0.000 0.280 224 E C -1.746 174.997 176.600 0.238 0.000 0.992 224 E CA -1.274 55.301 56.400 0.292 0.000 0.790 224 E CB 2.003 31.771 29.700 0.113 0.000 1.248 224 E HN 0.076 nan 8.360 nan 0.000 0.447 225 V N -0.217 119.787 119.914 0.150 0.000 2.735 225 V HA 0.694 4.814 4.120 0.000 0.000 0.310 225 V C 0.170 176.251 176.094 -0.022 0.000 1.061 225 V CA -0.460 61.801 62.300 -0.065 0.000 0.913 225 V CB 1.178 32.838 31.823 -0.272 0.000 1.005 225 V HN 0.908 nan 8.190 nan 0.000 0.428 226 T N 0.352 114.873 114.554 -0.055 0.000 2.944 226 T HA 0.612 4.962 4.350 0.000 0.000 0.284 226 T C 1.058 175.745 174.700 -0.021 0.000 1.010 226 T CA -0.730 61.356 62.100 -0.023 0.000 1.025 226 T CB 1.445 70.296 68.868 -0.028 0.000 1.079 226 T HN 0.444 nan 8.240 nan 0.000 0.516 227 L N 0.652 121.881 121.223 0.009 0.000 2.081 227 L HA -0.068 4.272 4.340 0.000 0.000 0.212 227 L C 2.527 179.405 176.870 0.013 0.000 1.080 227 L CA 1.068 55.923 54.840 0.026 0.000 0.754 227 L CB -0.790 41.291 42.059 0.037 0.000 0.893 227 L HN 0.604 nan 8.230 nan 0.000 0.433 228 L N -0.054 121.165 121.223 -0.007 0.000 2.083 228 L HA -0.185 4.155 4.340 0.000 0.000 0.209 228 L C 2.334 179.130 176.870 -0.123 0.000 1.083 228 L CA 1.750 56.571 54.840 -0.032 0.000 0.752 228 L CB -0.472 41.562 42.059 -0.042 0.000 0.899 228 L HN 0.224 nan 8.230 nan 0.000 0.433 229 E N -0.633 119.484 120.200 -0.138 0.000 2.152 229 E HA -0.174 4.176 4.350 0.000 0.000 0.192 229 E C 1.973 178.467 176.600 -0.176 0.000 0.983 229 E CA 1.097 57.376 56.400 -0.203 0.000 0.818 229 E CB -0.103 29.469 29.700 -0.214 0.000 0.758 229 E HN 0.634 nan 8.360 nan 0.000 0.467 230 E N 1.042 121.185 120.200 -0.095 0.000 2.077 230 E HA -0.198 4.152 4.350 0.000 0.000 0.193 230 E C 1.558 178.187 176.600 0.049 0.000 0.989 230 E CA 1.190 57.597 56.400 0.011 0.000 0.800 230 E CB -0.042 29.734 29.700 0.127 0.000 0.746 230 E HN 0.156 nan 8.360 nan 0.000 0.452 231 D N 0.493 120.917 120.400 0.040 0.000 2.117 231 D HA -0.118 4.522 4.640 0.000 0.000 0.197 231 D C 1.730 178.084 176.300 0.089 0.000 0.987 231 D CA 1.111 55.169 54.000 0.098 0.000 0.829 231 D CB 0.130 41.026 40.800 0.160 0.000 0.961 231 D HN 0.004 nan 8.370 nan 0.000 0.460 232 K N -0.253 120.086 120.400 -0.102 0.000 2.097 232 K HA -0.023 4.297 4.320 0.000 0.000 0.205 232 K C 2.144 178.693 176.600 -0.084 0.000 1.050 232 K CA 0.596 56.722 56.287 -0.268 0.000 0.938 232 K CB 0.068 32.185 32.500 -0.639 0.000 0.718 232 K HN 0.238 nan 8.250 nan 0.000 0.442 233 I N 0.610 121.130 120.570 -0.082 0.000 2.193 233 I HA -0.315 3.855 4.170 0.000 0.000 0.240 233 I C 2.417 178.590 176.117 0.093 0.000 1.084 233 I CA 0.934 62.213 61.300 -0.036 0.000 1.365 233 I CB -0.332 37.609 38.000 -0.097 0.000 1.064 233 I HN 0.214 nan 8.210 nan 0.000 0.410 234 C N 0.877 120.244 119.300 0.112 0.000 2.446 234 C HA -0.070 4.390 4.460 0.000 0.000 0.277 234 C C 2.983 178.041 174.990 0.113 0.000 1.275 234 C CA 0.945 60.031 59.018 0.113 0.000 1.727 234 C CB -1.741 26.060 27.740 0.100 0.000 2.010 234 C HN 0.670 nan 8.230 nan 0.000 0.486 235 G N -1.083 107.805 108.800 0.148 0.000 2.440 235 G HA2 -0.301 3.660 3.960 0.000 0.000 0.218 235 G HA3 -0.301 3.660 3.960 0.000 0.000 0.218 235 G C 1.391 176.392 174.900 0.168 0.000 1.154 235 G CA 1.136 46.338 45.100 0.170 0.000 0.767 235 G HN 0.592 nan 8.290 nan 0.000 0.552 236 Y N 1.451 121.791 120.300 0.066 0.000 2.070 236 Y HA -0.213 4.337 4.550 0.000 0.000 0.280 236 Y C 2.910 178.814 175.900 0.005 0.000 1.148 236 Y CA 2.564 60.687 58.100 0.038 0.000 1.125 236 Y CB -0.461 37.989 38.460 -0.017 0.000 0.975 236 Y HN 0.128 nan 8.280 nan 0.000 0.492 237 V N -0.259 119.733 119.914 0.130 0.000 2.626 237 V HA -0.078 4.042 4.120 0.000 0.000 0.252 237 V C 2.076 178.124 176.094 -0.076 0.000 1.067 237 V CA 1.748 64.036 62.300 -0.019 0.000 1.081 237 V CB -1.306 30.525 31.823 0.014 0.000 0.686 237 V HN 0.459 nan 8.190 nan 0.000 0.468 238 A N 0.952 123.753 122.820 -0.032 0.000 1.968 238 A HA 0.171 4.491 4.320 0.000 0.000 0.217 238 A C 2.339 179.881 177.584 -0.071 0.000 1.169 238 A CA 1.377 53.389 52.037 -0.041 0.000 0.638 238 A CB -1.309 17.685 19.000 -0.010 0.000 0.812 238 A HN 0.748 nan 8.150 nan 0.000 0.446 239 G N -0.485 108.279 108.800 -0.060 0.000 2.471 239 G HA2 0.072 4.032 3.960 0.000 0.000 0.219 239 G HA3 0.072 4.032 3.960 0.000 0.000 0.219 239 G C 1.381 176.238 174.900 -0.073 0.000 1.125 239 G CA 1.088 46.173 45.100 -0.025 0.000 0.775 239 G HN 0.645 nan 8.290 nan 0.000 0.548 240 G N 0.968 109.683 108.800 -0.142 0.000 2.432 240 G HA2 -0.130 3.830 3.960 0.000 0.000 0.219 240 G HA3 -0.130 3.830 3.960 0.000 0.000 0.219 240 G C 1.734 176.569 174.900 -0.109 0.000 1.135 240 G CA 0.562 45.583 45.100 -0.130 0.000 0.767 240 G HN 0.434 nan 8.290 nan 0.000 0.550 241 L N -0.506 120.643 121.223 -0.123 0.000 2.013 241 L HA -0.161 4.180 4.340 0.000 0.000 0.212 241 L C 2.869 179.648 176.870 -0.151 0.000 1.073 241 L CA 1.917 56.689 54.840 -0.113 0.000 0.753 241 L CB -0.333 41.663 42.059 -0.105 0.000 0.890 241 L HN 0.332 nan 8.230 nan 0.000 0.432 242 M N -1.573 117.865 119.600 -0.270 0.000 2.171 242 M HA -0.165 4.315 4.480 0.000 0.000 0.260 242 M C 2.331 178.442 176.300 -0.315 0.000 1.087 242 M CA 1.613 56.681 55.300 -0.386 0.000 1.154 242 M CB -0.075 32.101 32.600 -0.707 0.000 1.331 242 M HN 0.027 nan 8.290 nan 0.000 0.431 243 Y N 0.061 120.323 120.300 -0.062 0.000 2.373 243 Y HA 0.085 4.635 4.550 0.000 0.000 0.293 243 Y C 2.479 178.343 175.900 -0.059 0.000 1.129 243 Y CA 0.997 59.060 58.100 -0.062 0.000 1.226 243 Y CB -1.161 37.249 38.460 -0.083 0.000 1.000 243 Y HN 0.361 nan 8.280 nan 0.000 0.549 244 A N -0.102 122.748 122.820 0.049 0.000 2.081 244 A HA 0.216 4.536 4.320 0.000 0.000 0.214 244 A C 2.440 180.036 177.584 0.019 0.000 1.158 244 A CA 0.844 52.894 52.037 0.022 0.000 0.724 244 A CB -0.940 18.051 19.000 -0.015 0.000 0.826 244 A HN 0.327 nan 8.150 nan 0.000 0.463 245 A N 1.097 123.917 122.820 0.000 0.000 1.941 245 A HA -0.202 4.118 4.320 0.000 0.000 0.233 245 A C 0.151 177.744 177.584 0.015 0.000 1.649 245 A CA 1.889 53.924 52.037 -0.003 0.000 0.726 245 A CB -2.591 16.398 19.000 -0.019 0.000 0.843 245 A HN 0.598 nan 8.150 nan 0.000 0.511 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.116 63.100 0.026 0.000 0.800 246 P CB 0.000 31.718 31.700 0.031 0.000 0.726