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 2xhz_1_D DATA FIRST_RESID 10 DATA SEQUENCE FDFQQAGKEV LAIERECLAE LDQYINQNFT LACEKMFWCK GKVVVMGMGA DATA SEQUENCE SGHIGRKMAA TFASTGTPSF FVHPGEAAHG DLGMVTPQDV VIAISNSGES DATA SEQUENCE SEITALIPVL KRLHVPLICI TGRPESSMAR AADVHLCVKV AKEACPLGLA DATA SEQUENCE PTSSTTATLV MGDALAVALL KAR 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.854 175.800 0.091 0.000 0.967 10 F CA 0.000 58.034 58.000 0.056 0.000 1.383 10 F CB 0.000 39.020 39.000 0.033 0.000 1.145 11 D N 0.814 120.862 120.400 -0.587 0.000 2.277 11 D HA 0.068 4.707 4.640 -0.001 0.000 0.209 11 D C 1.758 178.062 176.300 0.008 0.000 0.970 11 D CA 1.043 54.922 54.000 -0.203 0.000 0.874 11 D CB -0.858 39.770 40.800 -0.285 0.000 0.982 11 D HN 0.453 nan 8.370 nan 0.000 0.504 12 F N 0.934 120.702 119.950 -0.302 0.000 2.147 12 F HA 0.042 4.568 4.527 -0.002 0.000 0.291 12 F C 2.700 178.439 175.800 -0.102 0.000 1.093 12 F CA 0.479 58.377 58.000 -0.170 0.000 1.263 12 F CB -0.036 38.866 39.000 -0.164 0.000 1.036 12 F HN -0.182 nan 8.300 nan 0.000 0.481 13 Q N 0.047 119.915 119.800 0.113 0.000 2.096 13 Q HA -0.308 4.031 4.340 -0.001 0.000 0.204 13 Q C 2.024 178.049 176.000 0.042 0.000 0.982 13 Q CA 1.796 57.639 55.803 0.067 0.000 0.850 13 Q CB -0.361 28.419 28.738 0.068 0.000 0.901 13 Q HN 0.325 nan 8.270 nan 0.000 0.422 14 Q N 0.630 120.457 119.800 0.044 0.000 2.061 14 Q HA -0.183 4.156 4.340 -0.001 0.000 0.204 14 Q C 1.909 177.910 176.000 0.000 0.000 0.984 14 Q CA 2.058 57.882 55.803 0.034 0.000 0.846 14 Q CB -0.444 28.326 28.738 0.052 0.000 0.902 14 Q HN 0.394 nan 8.270 nan 0.000 0.421 15 A N -0.453 122.347 122.820 -0.033 0.000 1.873 15 A HA -0.025 4.294 4.320 -0.001 0.000 0.215 15 A C 2.318 179.868 177.584 -0.057 0.000 1.186 15 A CA 1.615 53.608 52.037 -0.072 0.000 0.616 15 A CB -1.403 17.502 19.000 -0.159 0.000 0.823 15 A HN 0.553 nan 8.150 nan 0.000 0.442 16 G N -0.328 108.446 108.800 -0.044 0.000 2.442 16 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.219 16 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.219 16 G C 1.664 176.557 174.900 -0.013 0.000 1.141 16 G CA 1.135 46.219 45.100 -0.026 0.000 0.763 16 G HN 0.584 nan 8.290 nan 0.000 0.554 17 K N 0.010 120.409 120.400 -0.002 0.000 2.155 17 K HA 0.015 4.334 4.320 -0.001 0.000 0.203 17 K C 2.287 178.886 176.600 -0.001 0.000 1.052 17 K CA 0.926 57.215 56.287 0.003 0.000 0.948 17 K CB -0.029 32.478 32.500 0.013 0.000 0.728 17 K HN 0.437 nan 8.250 nan 0.000 0.448 18 E N 0.887 121.083 120.200 -0.007 0.000 2.106 18 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 18 E C 1.822 178.415 176.600 -0.012 0.000 0.984 18 E CA 0.782 57.177 56.400 -0.008 0.000 0.806 18 E CB 0.238 29.930 29.700 -0.012 0.000 0.750 18 E HN -0.001 nan 8.360 nan 0.000 0.458 19 V N 1.360 121.263 119.914 -0.018 0.000 2.295 19 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 19 V C 2.444 178.531 176.094 -0.011 0.000 1.049 19 V CA 1.541 63.830 62.300 -0.019 0.000 1.024 19 V CB -0.583 31.224 31.823 -0.027 0.000 0.648 19 V HN 0.364 nan 8.190 nan 0.000 0.447 20 L N 1.155 122.373 121.223 -0.009 0.000 2.043 20 L HA -0.153 4.186 4.340 -0.001 0.000 0.212 20 L C 2.366 179.234 176.870 -0.002 0.000 1.075 20 L CA 2.541 57.378 54.840 -0.005 0.000 0.752 20 L CB -1.031 41.026 42.059 -0.003 0.000 0.891 20 L HN 0.230 nan 8.230 nan 0.000 0.432 21 A N -0.495 122.325 122.820 -0.001 0.000 1.929 21 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 21 A C 2.260 179.845 177.584 0.001 0.000 1.176 21 A CA 1.733 53.770 52.037 0.001 0.000 0.628 21 A CB -0.755 18.247 19.000 0.002 0.000 0.816 21 A HN 0.521 nan 8.150 nan 0.000 0.444 22 I N -0.364 120.206 120.570 -0.001 0.000 2.286 22 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 22 I C 2.403 178.522 176.117 0.003 0.000 1.115 22 I CA 1.460 62.760 61.300 0.001 0.000 1.392 22 I CB -0.422 37.577 38.000 -0.003 0.000 1.065 22 I HN 0.425 nan 8.210 nan 0.000 0.418 23 E N 0.606 120.806 120.200 0.001 0.000 2.152 23 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 23 E C 2.312 178.916 176.600 0.006 0.000 0.983 23 E CA 0.639 57.041 56.400 0.003 0.000 0.818 23 E CB 0.009 29.708 29.700 -0.001 0.000 0.758 23 E HN 0.453 nan 8.360 nan 0.000 0.467 24 R N 0.811 121.313 120.500 0.004 0.000 2.092 24 R HA -0.123 4.216 4.340 -0.001 0.000 0.231 24 R C 2.220 178.525 176.300 0.008 0.000 1.119 24 R CA 1.082 57.185 56.100 0.005 0.000 0.970 24 R CB -0.085 30.216 30.300 0.002 0.000 0.864 24 R HN 0.163 nan 8.270 nan 0.000 0.440 25 E N 0.089 120.295 120.200 0.009 0.000 2.208 25 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 25 E C 1.466 178.077 176.600 0.019 0.000 0.988 25 E CA 0.885 57.292 56.400 0.011 0.000 0.828 25 E CB 0.141 29.847 29.700 0.010 0.000 0.763 25 E HN 0.338 nan 8.360 nan 0.000 0.478 26 C N 0.206 119.520 119.300 0.023 0.000 2.467 26 C HA 0.055 4.514 4.460 -0.001 0.000 0.279 26 C C 2.390 177.408 174.990 0.045 0.000 1.347 26 C CA 0.042 59.082 59.018 0.036 0.000 1.748 26 C CB -0.767 26.990 27.740 0.029 0.000 1.977 26 C HN 0.470 nan 8.230 nan 0.000 0.501 27 L N 1.155 122.396 121.223 0.030 0.000 2.201 27 L HA -0.100 4.239 4.340 -0.001 0.000 0.212 27 L C 2.769 179.655 176.870 0.027 0.000 1.105 27 L CA 1.305 56.163 54.840 0.029 0.000 0.775 27 L CB -0.599 41.468 42.059 0.014 0.000 0.913 27 L HN 0.342 nan 8.230 nan 0.000 0.440 28 A N -0.603 122.228 122.820 0.019 0.000 2.014 28 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 28 A C 2.013 179.602 177.584 0.008 0.000 1.163 28 A CA 0.901 52.943 52.037 0.007 0.000 0.652 28 A CB -0.119 18.882 19.000 0.002 0.000 0.808 28 A HN 0.285 nan 8.150 nan 0.000 0.449 29 E N -0.681 119.540 120.200 0.036 0.000 2.481 29 E HA -0.015 4.334 4.350 -0.001 0.000 0.195 29 E C 1.444 178.101 176.600 0.095 0.000 1.047 29 E CA 0.252 56.680 56.400 0.047 0.000 0.867 29 E CB -0.024 29.733 29.700 0.094 0.000 0.858 29 E HN 0.511 nan 8.360 nan 0.000 0.513 30 L N 1.109 122.410 121.223 0.130 0.000 2.341 30 L HA -0.026 4.313 4.340 -0.001 0.000 0.214 30 L C 1.720 178.653 176.870 0.105 0.000 1.115 30 L CA 1.153 56.137 54.840 0.239 0.000 0.820 30 L CB -0.126 42.022 42.059 0.148 0.000 0.944 30 L HN -0.102 nan 8.230 nan 0.000 0.452 31 D N -0.492 119.907 120.400 -0.002 0.000 2.133 31 D HA -0.309 4.330 4.640 -0.001 0.000 0.195 31 D C 2.153 178.393 176.300 -0.100 0.000 0.997 31 D CA 1.867 55.832 54.000 -0.058 0.000 0.840 31 D CB 0.003 40.766 40.800 -0.062 0.000 0.947 31 D HN 0.660 nan 8.370 nan 0.000 0.452 32 Q N -1.138 118.556 119.800 -0.176 0.000 2.096 32 Q HA -0.235 4.104 4.340 -0.001 0.000 0.204 32 Q C 1.802 177.672 176.000 -0.218 0.000 0.982 32 Q CA 1.388 57.036 55.803 -0.259 0.000 0.850 32 Q CB -0.870 27.610 28.738 -0.431 0.000 0.901 32 Q HN 0.412 nan 8.270 nan 0.000 0.422 33 Y N 1.205 121.501 120.300 -0.006 0.000 2.497 33 Y HA 0.097 4.646 4.550 -0.001 0.000 0.292 33 Y C 1.082 176.991 175.900 0.016 0.000 1.137 33 Y CA 0.062 58.177 58.100 0.025 0.000 1.285 33 Y CB 0.021 38.507 38.460 0.043 0.000 0.991 33 Y HN 0.087 nan 8.280 nan 0.000 0.556 34 I N 2.501 123.088 120.570 0.028 0.000 2.426 34 I HA -0.042 4.127 4.170 -0.001 0.000 0.282 34 I C -0.006 176.058 176.117 -0.088 0.000 1.064 34 I CA -0.130 61.054 61.300 -0.193 0.000 2.047 34 I CB -1.144 36.581 38.000 -0.459 0.000 1.497 34 I HN 0.317 nan 8.210 nan 0.000 0.899 35 N N 1.112 119.867 118.700 0.091 0.000 3.124 35 N HA 0.108 4.847 4.740 -0.001 0.000 0.350 35 N C 0.802 176.407 175.510 0.158 0.000 1.411 35 N CA -0.677 52.427 53.050 0.091 0.000 0.729 35 N CB 0.033 38.565 38.487 0.075 0.000 1.379 35 N HN -0.048 nan 8.380 nan 0.000 0.599 36 Q N -0.439 119.429 119.800 0.113 0.000 2.173 36 Q HA -0.145 4.194 4.340 -0.001 0.000 0.208 36 Q C 0.884 176.960 176.000 0.127 0.000 0.989 36 Q CA 1.990 57.857 55.803 0.108 0.000 0.872 36 Q CB -0.609 28.173 28.738 0.075 0.000 0.909 36 Q HN 0.583 nan 8.270 nan 0.000 0.420 37 N N -0.854 117.936 118.700 0.149 0.000 2.188 37 N HA -0.118 4.621 4.740 -0.001 0.000 0.184 37 N C 1.341 176.938 175.510 0.145 0.000 1.018 37 N CA 1.119 54.253 53.050 0.140 0.000 0.858 37 N CB -0.562 38.024 38.487 0.165 0.000 0.989 37 N HN 0.340 nan 8.380 nan 0.000 0.426 38 F N 1.532 121.515 119.950 0.055 0.000 2.069 38 F HA -0.234 4.292 4.527 -0.002 0.000 0.298 38 F C 2.582 178.401 175.800 0.030 0.000 1.113 38 F CA 1.675 59.702 58.000 0.045 0.000 1.214 38 F CB -0.721 38.309 39.000 0.050 0.000 0.978 38 F HN -0.023 nan 8.300 nan 0.000 0.474 39 T N 0.111 114.803 114.554 0.229 0.000 2.788 39 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 39 T C 1.900 176.594 174.700 -0.010 0.000 1.044 39 T CA 1.379 63.535 62.100 0.093 0.000 1.139 39 T CB -0.502 68.445 68.868 0.132 0.000 0.867 39 T HN 0.193 nan 8.240 nan 0.000 0.454 40 L N 1.101 122.338 121.223 0.023 0.000 2.083 40 L HA 0.150 4.489 4.340 -0.001 0.000 0.209 40 L C 2.616 179.471 176.870 -0.025 0.000 1.083 40 L CA 1.959 56.808 54.840 0.015 0.000 0.752 40 L CB -1.055 41.029 42.059 0.041 0.000 0.899 40 L HN 0.302 nan 8.230 nan 0.000 0.433 41 A N -2.116 120.659 122.820 -0.075 0.000 1.929 41 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 41 A C 2.389 179.870 177.584 -0.172 0.000 1.176 41 A CA 1.350 53.316 52.037 -0.118 0.000 0.628 41 A CB -1.248 17.665 19.000 -0.145 0.000 0.816 41 A HN 0.558 nan 8.150 nan 0.000 0.444 42 C N -0.272 118.878 119.300 -0.249 0.000 2.413 42 C HA -0.115 4.345 4.460 -0.001 0.000 0.277 42 C C 2.629 177.535 174.990 -0.139 0.000 1.265 42 C CA 1.285 60.161 59.018 -0.236 0.000 1.752 42 C CB -1.252 26.328 27.740 -0.267 0.000 1.998 42 C HN 0.680 nan 8.230 nan 0.000 0.489 43 E N 0.605 120.743 120.200 -0.103 0.000 2.046 43 E HA -0.142 4.208 4.350 -0.001 0.000 0.190 43 E C 2.244 178.859 176.600 0.024 0.000 0.982 43 E CA 0.729 57.093 56.400 -0.060 0.000 0.800 43 E CB -0.134 29.585 29.700 0.032 0.000 0.756 43 E HN 0.491 nan 8.360 nan 0.000 0.449 44 K N 0.514 120.933 120.400 0.032 0.000 2.127 44 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 44 K C 2.039 178.641 176.600 0.002 0.000 1.047 44 K CA 1.373 57.689 56.287 0.048 0.000 0.927 44 K CB -0.249 32.254 32.500 0.005 0.000 0.716 44 K HN 0.268 nan 8.250 nan 0.000 0.450 45 M N -1.036 118.518 119.600 -0.077 0.000 2.288 45 M HA -0.070 4.410 4.480 -0.001 0.000 0.266 45 M C 2.046 178.258 176.300 -0.146 0.000 1.072 45 M CA 0.961 56.173 55.300 -0.147 0.000 1.132 45 M CB -0.242 32.211 32.600 -0.246 0.000 1.386 45 M HN -0.027 nan 8.290 nan 0.000 0.432 46 F N -0.558 119.196 119.950 -0.327 0.000 2.234 46 F HA -0.174 4.353 4.527 -0.001 0.000 0.299 46 F C 1.092 176.583 175.800 -0.515 0.000 1.087 46 F CA 1.483 59.174 58.000 -0.515 0.000 1.340 46 F CB -0.006 38.529 39.000 -0.775 0.000 1.031 46 F HN 0.088 nan 8.300 nan 0.000 0.500 47 W N -1.140 120.206 121.300 0.077 0.000 3.330 47 W HA 0.243 4.903 4.660 -0.001 0.000 0.348 47 W C 0.482 176.971 176.519 -0.050 0.000 1.205 47 W CA -0.691 56.661 57.345 0.011 0.000 1.841 47 W CB -0.380 29.127 29.460 0.079 0.000 1.084 47 W HN -0.174 nan 8.180 nan 0.000 0.665 48 C N 2.816 122.154 119.300 0.063 0.000 2.629 48 C HA 0.083 4.542 4.460 -0.001 0.000 0.410 48 C C 1.601 176.587 174.990 -0.007 0.000 1.339 48 C CA 0.201 59.226 59.018 0.012 0.000 1.810 48 C CB 0.094 27.797 27.740 -0.060 0.000 2.549 48 C HN 0.393 nan 8.230 nan 0.000 0.589 49 K N 3.690 124.100 120.400 0.017 0.000 2.367 49 K HA 0.167 4.486 4.320 -0.001 0.000 0.194 49 K C 1.368 177.968 176.600 -0.000 0.000 1.027 49 K CA 0.613 56.906 56.287 0.009 0.000 1.075 49 K CB 0.519 33.033 32.500 0.024 0.000 0.845 49 K HN 0.893 nan 8.250 nan 0.000 0.529 50 G N 1.131 109.930 108.800 -0.001 0.000 3.374 50 G HA2 0.193 4.152 3.960 -0.001 0.000 0.200 50 G HA3 0.193 4.152 3.960 -0.001 0.000 0.200 50 G C -0.438 174.467 174.900 0.009 0.000 1.801 50 G CA -0.172 44.935 45.100 0.011 0.000 0.842 50 G HN -0.114 nan 8.290 nan 0.000 0.688 51 K N -0.115 120.296 120.400 0.019 0.000 2.375 51 K HA 0.524 4.843 4.320 -0.001 0.000 0.249 51 K C -1.174 175.376 176.600 -0.085 0.000 0.942 51 K CA -0.722 55.576 56.287 0.019 0.000 0.806 51 K CB 2.443 35.050 32.500 0.178 0.000 1.227 51 K HN 0.104 nan 8.250 nan 0.000 0.430 52 V N 2.788 122.614 119.914 -0.147 0.000 2.299 52 V HA 0.076 4.195 4.120 -0.001 0.000 0.255 52 V C 0.022 175.948 176.094 -0.279 0.000 1.100 52 V CA -0.692 61.467 62.300 -0.235 0.000 0.938 52 V CB 0.562 32.157 31.823 -0.381 0.000 1.139 52 V HN 0.353 nan 8.190 nan 0.000 0.490 53 V N 6.684 126.389 119.914 -0.349 0.000 2.397 53 V HA 0.119 4.238 4.120 -0.001 0.000 0.262 53 V C 0.368 176.253 176.094 -0.348 0.000 1.047 53 V CA -0.141 61.825 62.300 -0.556 0.000 1.003 53 V CB 1.007 32.513 31.823 -0.529 0.000 1.037 53 V HN 0.663 nan 8.190 nan 0.000 0.480 54 V N 4.853 124.598 119.914 -0.282 0.000 2.481 54 V HA 0.810 4.929 4.120 -0.001 0.000 0.286 54 V C -0.290 175.619 176.094 -0.308 0.000 1.042 54 V CA -0.636 61.591 62.300 -0.121 0.000 0.928 54 V CB 1.404 33.303 31.823 0.126 0.000 0.986 54 V HN 0.930 nan 8.190 nan 0.000 0.462 55 M N 3.646 123.080 119.600 -0.276 0.000 2.371 55 M HA 0.961 5.441 4.480 -0.001 0.000 0.287 55 M C -0.525 175.661 176.300 -0.189 0.000 1.149 55 M CA -0.213 54.792 55.300 -0.492 0.000 0.929 55 M CB 2.115 34.452 32.600 -0.439 0.000 1.683 55 M HN 1.053 nan 8.290 nan 0.000 0.470 56 G N 2.875 111.612 108.800 -0.105 0.000 2.645 56 G HA2 0.745 4.705 3.960 -0.001 0.000 0.292 56 G HA3 0.745 4.705 3.960 -0.001 0.000 0.292 56 G C -1.705 173.152 174.900 -0.073 0.000 1.415 56 G CA -0.894 44.202 45.100 -0.008 0.000 0.785 56 G HN 0.628 nan 8.290 nan 0.000 0.483 57 M N 0.256 119.810 119.600 -0.077 0.000 2.662 57 M HA 0.593 5.073 4.480 -0.001 0.000 0.310 57 M C 1.194 177.472 176.300 -0.037 0.000 1.204 57 M CA 0.197 55.439 55.300 -0.096 0.000 0.891 57 M CB 0.722 33.277 32.600 -0.074 0.000 1.732 57 M HN 1.556 nan 8.290 nan 0.000 0.467 58 G N 1.808 110.605 108.800 -0.006 0.000 2.684 58 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.332 58 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.332 58 G C 0.998 175.902 174.900 0.008 0.000 1.306 58 G CA 1.838 46.954 45.100 0.027 0.000 1.002 58 G HN 1.006 nan 8.290 nan 0.000 0.545 59 A N -1.246 121.648 122.820 0.123 0.000 1.892 59 A HA 0.009 4.328 4.320 -0.001 0.000 0.218 59 A C 2.805 180.435 177.584 0.077 0.000 1.188 59 A CA 3.362 55.499 52.037 0.167 0.000 0.631 59 A CB -0.932 18.123 19.000 0.093 0.000 0.822 59 A HN 1.298 nan 8.150 nan 0.000 0.447 60 S N -0.422 115.293 115.700 0.025 0.000 2.383 60 S HA -0.086 4.383 4.470 -0.001 0.000 0.229 60 S C 2.059 176.663 174.600 0.006 0.000 1.030 60 S CA 1.164 59.372 58.200 0.015 0.000 1.002 60 S CB -0.746 62.460 63.200 0.011 0.000 0.829 60 S HN 0.808 nan 8.310 nan 0.000 0.467 61 G N 2.108 110.877 108.800 -0.053 0.000 2.433 61 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.216 61 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.216 61 G C 1.144 175.785 174.900 -0.432 0.000 1.186 61 G CA 0.834 45.888 45.100 -0.077 0.000 0.779 61 G HN 0.544 nan 8.290 nan 0.000 0.543 62 H N 0.133 119.103 119.070 -0.167 0.000 2.421 62 H HA -0.030 4.525 4.556 -0.002 0.000 0.298 62 H C 2.644 177.853 175.328 -0.198 0.000 1.087 62 H CA 1.149 57.069 56.048 -0.213 0.000 1.330 62 H CB -0.096 29.601 29.762 -0.108 0.000 1.388 62 H HN 0.297 nan 8.280 nan 0.000 0.526 63 I N 0.510 121.068 120.570 -0.020 0.000 2.233 63 I HA -0.081 4.089 4.170 -0.001 0.000 0.243 63 I C 2.810 178.893 176.117 -0.056 0.000 1.093 63 I CA 1.207 62.487 61.300 -0.033 0.000 1.380 63 I CB -0.897 37.100 38.000 -0.005 0.000 1.067 63 I HN 0.225 nan 8.210 nan 0.000 0.413 64 G N -0.165 108.623 108.800 -0.020 0.000 2.479 64 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.220 64 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.220 64 G C 1.899 176.836 174.900 0.061 0.000 1.115 64 G CA 0.647 45.819 45.100 0.119 0.000 0.757 64 G HN 0.257 nan 8.290 nan 0.000 0.560 65 R N 0.095 120.379 120.500 -0.360 0.000 2.055 65 R HA 0.025 4.364 4.340 -0.001 0.000 0.228 65 R C 2.544 178.773 176.300 -0.119 0.000 1.143 65 R CA 1.163 57.007 56.100 -0.427 0.000 0.945 65 R CB -0.220 29.715 30.300 -0.608 0.000 0.841 65 R HN 0.137 nan 8.270 nan 0.000 0.429 66 K N 0.924 121.257 120.400 -0.112 0.000 2.209 66 K HA -0.171 4.149 4.320 -0.001 0.000 0.204 66 K C 1.843 178.388 176.600 -0.092 0.000 1.048 66 K CA 1.424 57.666 56.287 -0.076 0.000 0.940 66 K CB -0.134 32.323 32.500 -0.071 0.000 0.729 66 K HN 0.241 nan 8.250 nan 0.000 0.451 67 M N 0.090 119.633 119.600 -0.095 0.000 2.099 67 M HA -0.144 4.335 4.480 -0.001 0.000 0.262 67 M C 2.079 178.274 176.300 -0.175 0.000 1.067 67 M CA 1.770 56.951 55.300 -0.198 0.000 1.124 67 M CB -0.144 32.397 32.600 -0.099 0.000 1.353 67 M HN 0.197 nan 8.290 nan 0.000 0.410 68 A N 0.068 122.940 122.820 0.085 0.000 1.902 68 A HA -0.055 4.265 4.320 -0.001 0.000 0.217 68 A C 2.267 179.947 177.584 0.160 0.000 1.181 68 A CA 1.813 53.991 52.037 0.235 0.000 0.623 68 A CB -1.188 17.973 19.000 0.267 0.000 0.818 68 A HN 0.623 nan 8.150 nan 0.000 0.443 69 A N -1.053 121.813 122.820 0.076 0.000 1.940 69 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 69 A C 2.307 179.907 177.584 0.026 0.000 1.176 69 A CA 2.367 54.437 52.037 0.054 0.000 0.631 69 A CB -1.213 17.799 19.000 0.021 0.000 0.814 69 A HN 0.430 nan 8.150 nan 0.000 0.446 70 T N -0.586 113.938 114.554 -0.050 0.000 2.737 70 T HA -0.058 4.291 4.350 -0.001 0.000 0.265 70 T C 1.536 176.222 174.700 -0.024 0.000 1.038 70 T CA 1.421 63.466 62.100 -0.090 0.000 1.144 70 T CB -0.405 68.337 68.868 -0.210 0.000 0.866 70 T HN 0.350 nan 8.240 nan 0.000 0.434 71 F N 2.051 122.012 119.950 0.018 0.000 2.043 71 F HA -0.111 4.415 4.527 -0.002 0.000 0.297 71 F C 2.754 178.561 175.800 0.012 0.000 1.121 71 F CA 0.845 58.851 58.000 0.009 0.000 1.199 71 F CB -1.450 37.552 39.000 0.003 0.000 0.968 71 F HN 0.142 nan 8.300 nan 0.000 0.478 72 A N -0.141 122.821 122.820 0.237 0.000 1.917 72 A HA -0.240 4.079 4.320 -0.001 0.000 0.219 72 A C 2.261 179.902 177.584 0.093 0.000 1.182 72 A CA 2.511 54.632 52.037 0.140 0.000 0.633 72 A CB -1.317 17.760 19.000 0.128 0.000 0.819 72 A HN 0.447 nan 8.150 nan 0.000 0.448 73 S N -2.079 113.668 115.700 0.079 0.000 2.607 73 S HA 0.020 4.490 4.470 -0.001 0.000 0.224 73 S C 1.177 175.807 174.600 0.050 0.000 0.969 73 S CA 1.250 59.480 58.200 0.051 0.000 0.927 73 S CB -0.330 62.890 63.200 0.033 0.000 0.772 73 S HN 0.430 nan 8.310 nan 0.000 0.533 74 T N 0.484 115.082 114.554 0.073 0.000 3.001 74 T HA 0.504 4.853 4.350 -0.001 0.000 0.251 74 T C 1.250 175.990 174.700 0.065 0.000 1.040 74 T CA 0.444 62.587 62.100 0.072 0.000 0.985 74 T CB 0.470 69.397 68.868 0.098 0.000 1.011 74 T HN 0.757 nan 8.240 nan 0.000 0.509 75 G N 1.400 110.235 108.800 0.059 0.000 2.175 75 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.182 75 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.182 75 G C 0.204 175.105 174.900 0.002 0.000 1.003 75 G CA -0.184 44.931 45.100 0.024 0.000 0.666 75 G HN 0.418 nan 8.290 nan 0.000 0.506 76 T N 3.227 117.805 114.554 0.041 0.000 2.947 76 T HA 0.525 4.874 4.350 -0.001 0.000 0.337 76 T C -2.566 172.133 174.700 -0.002 0.000 1.139 76 T CA -1.040 61.045 62.100 -0.024 0.000 0.992 76 T CB 1.957 70.791 68.868 -0.058 0.000 1.043 76 T HN 0.055 nan 8.240 nan 0.000 0.498 77 P HA 0.223 nan 4.420 nan 0.000 0.263 77 P C -0.438 176.878 177.300 0.028 0.000 1.195 77 P CA 0.223 63.337 63.100 0.023 0.000 0.762 77 P CB 0.434 32.139 31.700 0.007 0.000 0.799 78 S N 3.442 119.208 115.700 0.110 0.000 2.586 78 S HA 0.755 5.224 4.470 -0.001 0.000 0.277 78 S C -1.654 173.086 174.600 0.233 0.000 1.131 78 S CA -0.843 57.418 58.200 0.102 0.000 0.848 78 S CB 0.347 63.579 63.200 0.053 0.000 1.091 78 S HN 0.269 nan 8.310 nan 0.000 0.453 79 F N 1.202 121.207 119.950 0.092 0.000 2.626 79 F HA 0.881 5.407 4.527 -0.001 0.000 0.311 79 F C -1.461 174.431 175.800 0.154 0.000 1.088 79 F CA -1.438 56.632 58.000 0.117 0.000 0.949 79 F CB 0.736 39.781 39.000 0.075 0.000 1.322 79 F HN 0.634 nan 8.300 nan 0.000 0.461 80 F N 2.166 122.240 119.950 0.207 0.000 2.399 80 F HA 0.796 5.322 4.527 -0.001 0.000 0.328 80 F C -1.244 174.679 175.800 0.204 0.000 1.084 80 F CA -0.954 57.103 58.000 0.095 0.000 1.053 80 F CB 1.731 40.782 39.000 0.084 0.000 1.209 80 F HN 0.578 nan 8.300 nan 0.000 0.502 81 V N 5.616 125.058 119.914 -0.787 0.000 2.752 81 V HA 0.187 4.306 4.120 -0.001 0.000 0.302 81 V C -1.112 174.615 176.094 -0.610 0.000 1.133 81 V CA -0.610 61.480 62.300 -0.349 0.000 0.919 81 V CB 1.319 33.118 31.823 -0.039 0.000 1.026 81 V HN 0.858 nan 8.190 nan 0.000 0.429 82 H N 7.821 126.747 119.070 -0.240 0.000 2.886 82 H HA 0.195 4.750 4.556 -0.001 0.000 0.329 82 H C -1.895 173.372 175.328 -0.102 0.000 1.044 82 H CA -0.599 55.387 56.048 -0.103 0.000 1.456 82 H CB 2.182 31.995 29.762 0.084 0.000 1.464 82 H HN 0.442 nan 8.280 nan 0.000 0.573 83 P HA -0.122 nan 4.420 nan 0.000 0.215 83 P C 1.433 178.758 177.300 0.041 0.000 1.157 83 P CA 1.818 64.826 63.100 -0.154 0.000 0.868 83 P CB -0.070 31.495 31.700 -0.225 0.000 0.788 84 G N -0.202 108.739 108.800 0.236 0.000 2.432 84 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.219 84 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.219 84 G C 1.597 176.668 174.900 0.285 0.000 1.135 84 G CA 0.696 45.962 45.100 0.277 0.000 0.767 84 G HN 0.341 nan 8.290 nan 0.000 0.550 85 E N 0.443 120.824 120.200 0.301 0.000 2.072 85 E HA 0.040 4.389 4.350 -0.001 0.000 0.190 85 E C 2.669 179.388 176.600 0.198 0.000 0.982 85 E CA 0.836 57.368 56.400 0.221 0.000 0.803 85 E CB -0.218 29.570 29.700 0.146 0.000 0.755 85 E HN 0.322 nan 8.360 nan 0.000 0.453 86 A N 1.040 123.936 122.820 0.127 0.000 2.067 86 A HA 0.027 4.346 4.320 -0.001 0.000 0.219 86 A C 2.328 179.953 177.584 0.068 0.000 1.158 86 A CA 1.291 53.374 52.037 0.077 0.000 0.661 86 A CB -0.546 18.468 19.000 0.023 0.000 0.801 86 A HN 0.408 nan 8.150 nan 0.000 0.452 87 A N -0.246 122.611 122.820 0.062 0.000 1.917 87 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 87 A C 1.912 179.454 177.584 -0.069 0.000 1.182 87 A CA 2.119 54.139 52.037 -0.029 0.000 0.633 87 A CB -0.829 18.121 19.000 -0.083 0.000 0.819 87 A HN 0.684 nan 8.150 nan 0.000 0.448 88 H N -1.032 118.046 119.070 0.014 0.000 2.276 88 H HA 0.067 4.622 4.556 -0.001 0.000 0.301 88 H C 2.326 177.657 175.328 0.006 0.000 1.073 88 H CA 1.501 57.555 56.048 0.009 0.000 1.311 88 H CB -0.535 29.233 29.762 0.010 0.000 1.379 88 H HN 0.468 nan 8.280 nan 0.000 0.494 89 G N -0.131 108.757 108.800 0.147 0.000 2.708 89 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.210 89 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.210 89 G C 0.055 174.980 174.900 0.042 0.000 1.141 89 G CA 0.867 46.013 45.100 0.076 0.000 0.788 89 G HN 0.534 nan 8.290 nan 0.000 0.531 90 D N -0.839 119.579 120.400 0.030 0.000 2.837 90 D HA -0.227 4.412 4.640 -0.001 0.000 0.230 90 D C 0.907 177.209 176.300 0.003 0.000 1.152 90 D CA 0.920 54.922 54.000 0.004 0.000 0.736 90 D CB -1.578 39.222 40.800 -0.001 0.000 1.084 90 D HN 0.517 nan 8.370 nan 0.000 0.429 91 L N -2.950 118.281 121.223 0.014 0.000 3.512 91 L HA -0.193 4.146 4.340 -0.001 0.000 0.446 91 L C 1.788 178.669 176.870 0.018 0.000 1.290 91 L CA 0.430 55.276 54.840 0.012 0.000 0.871 91 L CB -1.863 40.191 42.059 -0.009 0.000 1.767 91 L HN 0.381 nan 8.230 nan 0.000 0.855 92 G N 0.339 109.155 108.800 0.027 0.000 2.598 92 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.215 92 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.215 92 G C 1.411 176.331 174.900 0.033 0.000 1.131 92 G CA 0.671 45.785 45.100 0.023 0.000 0.785 92 G HN 0.584 nan 8.290 nan 0.000 0.539 93 M N 0.320 119.955 119.600 0.057 0.000 2.502 93 M HA 0.296 4.776 4.480 -0.001 0.000 0.243 93 M C 0.249 176.632 176.300 0.138 0.000 1.130 93 M CA 0.102 55.458 55.300 0.093 0.000 1.055 93 M CB -0.506 32.178 32.600 0.139 0.000 1.457 93 M HN -0.042 nan 8.290 nan 0.000 0.488 94 V N 3.170 123.133 119.914 0.082 0.000 2.448 94 V HA 0.690 4.810 4.120 -0.001 0.000 0.295 94 V C -0.335 175.775 176.094 0.028 0.000 1.025 94 V CA -0.033 62.301 62.300 0.057 0.000 0.859 94 V CB 1.702 33.532 31.823 0.011 0.000 0.988 94 V HN 0.626 nan 8.190 nan 0.000 0.431 95 T N 3.989 118.561 114.554 0.030 0.000 2.905 95 T HA 0.623 4.972 4.350 -0.001 0.000 0.283 95 T C -2.197 172.513 174.700 0.016 0.000 1.031 95 T CA -1.848 60.263 62.100 0.019 0.000 1.002 95 T CB 1.571 70.453 68.868 0.024 0.000 1.200 95 T HN 0.386 nan 8.240 nan 0.000 0.560 96 P HA -0.080 nan 4.420 nan 0.000 0.220 96 P C 1.226 178.549 177.300 0.039 0.000 1.148 96 P CA 0.869 63.993 63.100 0.041 0.000 0.803 96 P CB 0.017 31.753 31.700 0.060 0.000 0.782 97 Q N -0.947 118.870 119.800 0.029 0.000 2.212 97 Q HA 0.133 4.472 4.340 -0.001 0.000 0.213 97 Q C -0.496 175.513 176.000 0.014 0.000 0.874 97 Q CA 0.346 56.164 55.803 0.025 0.000 0.965 97 Q CB -0.476 28.276 28.738 0.024 0.000 1.074 97 Q HN 0.168 nan 8.270 nan 0.000 0.473 98 D N 0.464 120.869 120.400 0.007 0.000 2.385 98 D HA 0.518 5.157 4.640 -0.001 0.000 0.254 98 D C -0.689 175.590 176.300 -0.035 0.000 1.053 98 D CA -0.722 53.269 54.000 -0.015 0.000 0.992 98 D CB 2.247 43.040 40.800 -0.012 0.000 1.145 98 D HN -0.103 nan 8.370 nan 0.000 0.523 99 V N 1.140 121.010 119.914 -0.073 0.000 2.483 99 V HA 0.292 4.411 4.120 -0.001 0.000 0.297 99 V C -0.131 175.890 176.094 -0.122 0.000 1.027 99 V CA -0.832 61.416 62.300 -0.086 0.000 0.855 99 V CB 1.917 33.680 31.823 -0.099 0.000 0.995 99 V HN 0.241 nan 8.190 nan 0.000 0.424 100 V N 6.115 125.968 119.914 -0.102 0.000 2.427 100 V HA 0.495 4.614 4.120 -0.001 0.000 0.286 100 V C -0.068 175.966 176.094 -0.102 0.000 1.034 100 V CA -0.361 61.867 62.300 -0.120 0.000 0.893 100 V CB 1.767 33.528 31.823 -0.103 0.000 0.982 100 V HN 0.691 nan 8.190 nan 0.000 0.452 101 I N 4.507 125.014 120.570 -0.104 0.000 2.405 101 I HA 0.507 4.676 4.170 -0.001 0.000 0.280 101 I C 0.437 176.517 176.117 -0.062 0.000 1.027 101 I CA -0.399 60.862 61.300 -0.064 0.000 1.161 101 I CB 1.375 39.366 38.000 -0.016 0.000 1.300 101 I HN 0.664 nan 8.210 nan 0.000 0.463 102 A N 8.201 130.983 122.820 -0.063 0.000 2.309 102 A HA 0.675 4.994 4.320 -0.001 0.000 0.290 102 A C -0.218 177.339 177.584 -0.045 0.000 1.206 102 A CA -0.270 51.729 52.037 -0.064 0.000 0.850 102 A CB 0.165 19.128 19.000 -0.061 0.000 1.118 102 A HN 0.692 nan 8.150 nan 0.000 0.523 103 I N 2.081 122.634 120.570 -0.029 0.000 2.392 103 I HA 0.559 4.728 4.170 -0.001 0.000 0.295 103 I C 0.391 176.497 176.117 -0.019 0.000 0.985 103 I CA -0.150 61.140 61.300 -0.016 0.000 1.221 103 I CB 1.757 39.768 38.000 0.018 0.000 1.366 103 I HN 0.600 nan 8.210 nan 0.000 0.467 104 S N 3.847 119.534 115.700 -0.021 0.000 2.596 104 S HA 0.154 4.623 4.470 -0.001 0.000 0.305 104 S C -0.129 174.465 174.600 -0.010 0.000 1.086 104 S CA -0.714 57.478 58.200 -0.013 0.000 0.909 104 S CB 1.106 64.297 63.200 -0.014 0.000 1.106 104 S HN 0.720 nan 8.310 nan 0.000 0.450 105 N N 2.918 121.615 118.700 -0.006 0.000 2.251 105 N HA -0.022 4.717 4.740 -0.001 0.000 0.181 105 N C 1.911 177.424 175.510 0.005 0.000 1.019 105 N CA 2.041 55.088 53.050 -0.006 0.000 0.862 105 N CB -0.120 38.363 38.487 -0.006 0.000 0.992 105 N HN 0.515 nan 8.380 nan 0.000 0.429 106 S N -0.786 114.917 115.700 0.005 0.000 2.359 106 S HA -0.070 4.399 4.470 -0.001 0.000 0.222 106 S C 1.466 176.074 174.600 0.013 0.000 1.038 106 S CA 2.388 60.593 58.200 0.008 0.000 1.051 106 S CB -1.037 62.167 63.200 0.006 0.000 0.944 106 S HN 0.771 nan 8.310 nan 0.000 0.433 107 G N 0.064 108.873 108.800 0.014 0.000 2.157 107 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.248 107 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.248 107 G C 0.305 175.214 174.900 0.015 0.000 0.979 107 G CA 0.606 45.720 45.100 0.025 0.000 0.650 107 G HN 0.576 nan 8.290 nan 0.000 0.529 108 E N 0.196 120.400 120.200 0.007 0.000 2.715 108 E HA 0.161 4.510 4.350 -0.001 0.000 0.224 108 E C 1.004 177.604 176.600 -0.001 0.000 0.962 108 E CA 0.567 56.968 56.400 0.003 0.000 1.145 108 E CB 0.451 30.153 29.700 0.004 0.000 1.083 108 E HN 0.878 nan 8.360 nan 0.000 0.506 109 S N 1.103 116.800 115.700 -0.004 0.000 2.593 109 S HA -0.055 4.415 4.470 -0.001 0.000 0.300 109 S C 1.563 176.156 174.600 -0.011 0.000 1.267 109 S CA 0.464 58.659 58.200 -0.008 0.000 1.065 109 S CB 0.979 64.168 63.200 -0.018 0.000 0.807 109 S HN 0.187 nan 8.310 nan 0.000 0.499 110 S N 3.197 118.893 115.700 -0.007 0.000 2.348 110 S HA -0.208 4.261 4.470 -0.001 0.000 0.221 110 S C 1.399 175.990 174.600 -0.014 0.000 1.033 110 S CA 1.173 59.369 58.200 -0.008 0.000 1.010 110 S CB -0.872 62.327 63.200 -0.002 0.000 0.891 110 S HN 0.831 nan 8.310 nan 0.000 0.442 111 E N 2.067 122.259 120.200 -0.014 0.000 2.033 111 E HA -0.108 4.241 4.350 -0.001 0.000 0.199 111 E C 2.073 178.650 176.600 -0.039 0.000 1.011 111 E CA 1.749 58.136 56.400 -0.022 0.000 0.815 111 E CB -0.735 28.952 29.700 -0.021 0.000 0.755 111 E HN 0.594 nan 8.360 nan 0.000 0.451 112 I N 0.803 121.342 120.570 -0.051 0.000 2.208 112 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 112 I C 2.182 178.276 176.117 -0.039 0.000 1.097 112 I CA 1.470 62.736 61.300 -0.057 0.000 1.363 112 I CB -0.610 37.354 38.000 -0.060 0.000 1.051 112 I HN 0.156 nan 8.210 nan 0.000 0.413 113 T N 0.826 115.364 114.554 -0.028 0.000 2.759 113 T HA -0.164 4.185 4.350 -0.001 0.000 0.269 113 T C 2.001 176.688 174.700 -0.022 0.000 1.042 113 T CA 1.468 63.557 62.100 -0.020 0.000 1.140 113 T CB -0.250 68.610 68.868 -0.013 0.000 0.864 113 T HN 0.513 nan 8.240 nan 0.000 0.455 114 A N 0.872 123.677 122.820 -0.025 0.000 2.015 114 A HA 0.089 4.409 4.320 -0.001 0.000 0.219 114 A C 2.181 179.747 177.584 -0.030 0.000 1.163 114 A CA 0.975 52.996 52.037 -0.026 0.000 0.646 114 A CB -0.575 18.408 19.000 -0.028 0.000 0.806 114 A HN 0.506 nan 8.150 nan 0.000 0.448 115 L N -0.693 120.510 121.223 -0.034 0.000 2.341 115 L HA -0.012 4.327 4.340 -0.001 0.000 0.214 115 L C 2.198 179.048 176.870 -0.034 0.000 1.115 115 L CA 0.265 55.083 54.840 -0.037 0.000 0.820 115 L CB -0.496 41.536 42.059 -0.046 0.000 0.944 115 L HN 0.350 nan 8.230 nan 0.000 0.452 116 I N 0.804 121.356 120.570 -0.029 0.000 2.091 116 I HA -0.284 3.885 4.170 -0.001 0.000 0.240 116 I C -0.201 175.903 176.117 -0.021 0.000 1.046 116 I CA 1.906 63.193 61.300 -0.023 0.000 1.306 116 I CB -1.766 36.224 38.000 -0.016 0.000 1.018 116 I HN 0.203 nan 8.210 nan 0.000 0.404 117 P HA -0.165 nan 4.420 nan 0.000 0.216 117 P C 1.944 179.226 177.300 -0.030 0.000 1.157 117 P CA 1.504 64.591 63.100 -0.021 0.000 0.880 117 P CB -0.074 31.613 31.700 -0.020 0.000 0.791 118 V N -0.622 119.272 119.914 -0.033 0.000 2.261 118 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 118 V C 2.548 178.613 176.094 -0.049 0.000 1.047 118 V CA 1.703 63.978 62.300 -0.042 0.000 1.015 118 V CB -1.423 30.378 31.823 -0.037 0.000 0.642 118 V HN 0.048 nan 8.190 nan 0.000 0.446 119 L N -0.465 120.734 121.223 -0.040 0.000 2.013 119 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 119 L C 2.812 179.663 176.870 -0.033 0.000 1.073 119 L CA 1.644 56.462 54.840 -0.037 0.000 0.753 119 L CB -0.739 41.300 42.059 -0.033 0.000 0.890 119 L HN 0.289 nan 8.230 nan 0.000 0.432 120 K N 0.557 120.944 120.400 -0.022 0.000 1.987 120 K HA -0.177 4.143 4.320 -0.001 0.000 0.216 120 K C 1.938 178.518 176.600 -0.034 0.000 1.051 120 K CA 1.580 57.865 56.287 -0.003 0.000 0.942 120 K CB -0.553 31.948 32.500 0.003 0.000 0.722 120 K HN 0.320 nan 8.250 nan 0.000 0.444 121 R N 0.850 121.309 120.500 -0.069 0.000 2.395 121 R HA -0.027 4.312 4.340 -0.001 0.000 0.203 121 R C 1.834 177.958 176.300 -0.293 0.000 1.076 121 R CA 0.295 56.313 56.100 -0.136 0.000 1.059 121 R CB -0.195 30.055 30.300 -0.083 0.000 0.860 121 R HN 0.172 nan 8.270 nan 0.000 0.476 122 L N -1.108 119.955 121.223 -0.267 0.000 2.817 122 L HA 0.124 4.464 4.340 -0.001 0.000 0.248 122 L C -0.483 176.233 176.870 -0.255 0.000 1.133 122 L CA 0.106 54.771 54.840 -0.291 0.000 0.935 122 L CB 0.275 42.261 42.059 -0.122 0.000 1.266 122 L HN 0.389 nan 8.230 nan 0.000 0.535 123 H N -1.680 117.386 119.070 -0.006 0.000 2.889 123 H HA -0.106 4.449 4.556 -0.001 0.000 0.324 123 H C -0.682 174.642 175.328 -0.006 0.000 1.274 123 H CA -0.047 55.998 56.048 -0.005 0.000 1.176 123 H CB -1.892 27.868 29.762 -0.003 0.000 1.479 123 H HN 0.020 nan 8.280 nan 0.000 0.438 124 V N 1.291 121.249 119.914 0.074 0.000 2.384 124 V HA 0.266 4.385 4.120 -0.001 0.000 0.287 124 V C -1.794 174.313 176.094 0.021 0.000 1.020 124 V CA -1.813 60.507 62.300 0.033 0.000 0.850 124 V CB 1.566 33.389 31.823 -0.001 0.000 0.987 124 V HN 0.086 nan 8.190 nan 0.000 0.436 125 P HA 0.052 nan 4.420 nan 0.000 0.258 125 P C -0.735 176.557 177.300 -0.012 0.000 1.187 125 P CA 0.019 63.123 63.100 0.007 0.000 0.767 125 P CB 0.268 31.971 31.700 0.005 0.000 0.770 126 L N 6.150 127.369 121.223 -0.007 0.000 2.276 126 L HA 0.439 4.779 4.340 -0.001 0.000 0.286 126 L C -0.804 176.056 176.870 -0.017 0.000 1.024 126 L CA -0.232 54.597 54.840 -0.018 0.000 0.826 126 L CB 0.225 42.279 42.059 -0.010 0.000 1.211 126 L HN 0.231 nan 8.230 nan 0.000 0.422 127 I N 4.651 125.200 120.570 -0.035 0.000 2.377 127 I HA 0.388 4.558 4.170 -0.001 0.000 0.293 127 I C -0.644 175.444 176.117 -0.049 0.000 0.987 127 I CA -0.454 60.823 61.300 -0.039 0.000 1.185 127 I CB 1.433 39.399 38.000 -0.057 0.000 1.341 127 I HN 0.539 nan 8.210 nan 0.000 0.455 128 C N 6.815 126.079 119.300 -0.059 0.000 2.455 128 C HA 0.572 5.031 4.460 -0.001 0.000 0.320 128 C C 0.085 174.941 174.990 -0.224 0.000 1.226 128 C CA -0.620 58.346 59.018 -0.087 0.000 1.569 128 C CB 1.072 28.805 27.740 -0.011 0.000 2.200 128 C HN 0.555 nan 8.230 nan 0.000 0.491 129 I N 3.715 124.177 120.570 -0.180 0.000 2.428 129 I HA 0.384 4.553 4.170 -0.001 0.000 0.279 129 I C 0.464 176.481 176.117 -0.167 0.000 1.040 129 I CA 0.379 61.544 61.300 -0.226 0.000 1.171 129 I CB 0.938 38.872 38.000 -0.110 0.000 1.312 129 I HN 0.815 nan 8.210 nan 0.000 0.470 130 T N 0.977 115.408 114.554 -0.204 0.000 2.888 130 T HA 0.561 4.910 4.350 -0.001 0.000 0.288 130 T C 0.691 175.393 174.700 0.003 0.000 1.063 130 T CA -0.488 61.603 62.100 -0.016 0.000 1.010 130 T CB 1.982 70.925 68.868 0.125 0.000 1.214 130 T HN 0.479 nan 8.240 nan 0.000 0.533 131 G N 0.176 108.984 108.800 0.014 0.000 3.502 131 G HA2 0.387 4.346 3.960 -0.001 0.000 0.267 131 G HA3 0.387 4.346 3.960 -0.001 0.000 0.267 131 G C 0.144 175.048 174.900 0.007 0.000 1.090 131 G CA -0.534 44.554 45.100 -0.019 0.000 0.795 131 G HN 0.657 nan 8.290 nan 0.000 0.535 132 R N -0.158 120.373 120.500 0.052 0.000 2.518 132 R HA 0.198 4.537 4.340 -0.001 0.000 0.287 132 R C -2.615 173.662 176.300 -0.038 0.000 1.135 132 R CA -1.362 54.747 56.100 0.015 0.000 0.967 132 R CB 2.453 32.759 30.300 0.009 0.000 1.212 132 R HN -0.137 nan 8.270 nan 0.000 0.422 133 P HA -0.054 nan 4.420 nan 0.000 0.239 133 P C -0.099 177.073 177.300 -0.214 0.000 1.184 133 P CA 0.940 63.842 63.100 -0.330 0.000 0.760 133 P CB 0.343 31.930 31.700 -0.189 0.000 0.884 134 E N -1.390 118.747 120.200 -0.105 0.000 2.624 134 E HA 0.178 4.527 4.350 -0.001 0.000 0.210 134 E C 0.052 176.629 176.600 -0.037 0.000 0.997 134 E CA -0.150 56.212 56.400 -0.063 0.000 0.999 134 E CB 0.398 30.076 29.700 -0.037 0.000 1.040 134 E HN 0.100 nan 8.360 nan 0.000 0.469 135 S N 0.016 115.698 115.700 -0.031 0.000 2.655 135 S HA 0.128 4.597 4.470 -0.001 0.000 0.265 135 S C 1.343 175.945 174.600 0.002 0.000 1.240 135 S CA -0.516 57.683 58.200 -0.002 0.000 0.986 135 S CB 1.472 64.687 63.200 0.024 0.000 0.985 135 S HN 0.074 nan 8.310 nan 0.000 0.562 136 S N 1.717 117.421 115.700 0.007 0.000 2.344 136 S HA -0.170 4.299 4.470 -0.001 0.000 0.217 136 S C 2.167 176.777 174.600 0.017 0.000 1.033 136 S CA 1.852 60.056 58.200 0.007 0.000 1.017 136 S CB -0.526 62.676 63.200 0.004 0.000 0.941 136 S HN 0.782 nan 8.310 nan 0.000 0.430 137 M N 1.227 120.843 119.600 0.025 0.000 2.229 137 M HA 0.090 4.569 4.480 -0.001 0.000 0.264 137 M C 2.230 178.577 176.300 0.079 0.000 1.063 137 M CA 1.489 56.811 55.300 0.036 0.000 1.114 137 M CB -0.828 31.786 32.600 0.024 0.000 1.387 137 M HN 0.236 nan 8.290 nan 0.000 0.420 138 A N 1.759 124.647 122.820 0.113 0.000 1.908 138 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 138 A C 2.409 180.032 177.584 0.064 0.000 1.181 138 A CA 2.228 54.385 52.037 0.198 0.000 0.627 138 A CB -0.772 18.243 19.000 0.025 0.000 0.818 138 A HN 0.671 nan 8.150 nan 0.000 0.445 139 R N -0.978 119.530 120.500 0.014 0.000 2.210 139 R HA 0.245 4.584 4.340 -0.001 0.000 0.203 139 R C 1.804 178.115 176.300 0.018 0.000 1.010 139 R CA 1.004 57.104 56.100 0.001 0.000 1.008 139 R CB -0.195 30.097 30.300 -0.013 0.000 0.923 139 R HN 0.367 nan 8.270 nan 0.000 0.469 140 A N 0.578 123.412 122.820 0.024 0.000 2.218 140 A HA 0.388 4.707 4.320 -0.001 0.000 0.209 140 A C 0.830 178.430 177.584 0.026 0.000 1.168 140 A CA 0.384 52.433 52.037 0.020 0.000 0.804 140 A CB -0.049 18.959 19.000 0.013 0.000 0.834 140 A HN 0.420 nan 8.150 nan 0.000 0.482 141 A N -0.173 122.672 122.820 0.041 0.000 2.287 141 A HA 0.470 4.789 4.320 -0.001 0.000 0.273 141 A C 0.365 177.973 177.584 0.041 0.000 1.091 141 A CA -0.069 51.993 52.037 0.041 0.000 0.817 141 A CB 0.290 19.326 19.000 0.059 0.000 1.069 141 A HN 0.190 nan 8.150 nan 0.000 0.492 142 D N -0.782 119.636 120.400 0.031 0.000 2.249 142 D HA 0.157 4.797 4.640 -0.001 0.000 0.205 142 D C -0.173 176.151 176.300 0.041 0.000 0.962 142 D CA 1.301 55.320 54.000 0.031 0.000 0.860 142 D CB 0.196 41.010 40.800 0.023 0.000 0.955 142 D HN 0.156 nan 8.370 nan 0.000 0.505 143 V N 0.257 120.198 119.914 0.045 0.000 2.577 143 V HA 0.146 4.266 4.120 -0.001 0.000 0.294 143 V C -1.132 175.009 176.094 0.078 0.000 1.052 143 V CA -0.974 61.361 62.300 0.058 0.000 0.891 143 V CB 1.855 33.694 31.823 0.027 0.000 1.017 143 V HN 0.087 nan 8.190 nan 0.000 0.436 144 H N 4.968 124.050 119.070 0.020 0.000 2.552 144 H HA 0.679 5.234 4.556 -0.001 0.000 0.311 144 H C -1.033 174.318 175.328 0.037 0.000 1.071 144 H CA -0.556 55.504 56.048 0.020 0.000 1.307 144 H CB 1.420 31.193 29.762 0.017 0.000 1.416 144 H HN 0.527 nan 8.280 nan 0.000 0.464 145 L N 6.844 127.847 121.223 -0.367 0.000 2.276 145 L HA 0.249 4.588 4.340 -0.001 0.000 0.286 145 L C -0.774 175.867 176.870 -0.382 0.000 1.024 145 L CA -0.353 54.378 54.840 -0.182 0.000 0.826 145 L CB 0.357 42.371 42.059 -0.076 0.000 1.211 145 L HN 0.809 nan 8.230 nan 0.000 0.422 146 C N 5.040 124.292 119.300 -0.080 0.000 2.463 146 C HA 0.617 5.076 4.460 -0.001 0.000 0.380 146 C C 1.079 175.814 174.990 -0.425 0.000 1.264 146 C CA -0.255 58.693 59.018 -0.117 0.000 2.161 146 C CB 0.199 27.955 27.740 0.026 0.000 2.515 146 C HN 0.736 nan 8.230 nan 0.000 0.565 147 V N 3.116 122.782 119.914 -0.414 0.000 2.967 147 V HA 0.345 4.464 4.120 -0.001 0.000 0.364 147 V C 0.198 176.103 176.094 -0.316 0.000 1.373 147 V CA -0.486 61.598 62.300 -0.360 0.000 1.193 147 V CB -0.997 30.735 31.823 -0.152 0.000 1.236 147 V HN 0.893 nan 8.190 nan 0.000 0.582 148 K N 1.982 122.105 120.400 -0.461 0.000 2.485 148 K HA 0.421 4.740 4.320 -0.001 0.000 0.277 148 K C -0.204 176.370 176.600 -0.043 0.000 0.990 148 K CA 0.490 56.668 56.287 -0.181 0.000 0.994 148 K CB 1.281 33.722 32.500 -0.098 0.000 0.906 148 K HN 0.723 nan 8.250 nan 0.000 0.488 149 V N 0.431 120.349 119.914 0.007 0.000 2.823 149 V HA 0.621 4.740 4.120 -0.001 0.000 0.312 149 V C 0.406 176.526 176.094 0.043 0.000 1.072 149 V CA -0.232 62.093 62.300 0.042 0.000 0.937 149 V CB 1.402 33.239 31.823 0.023 0.000 1.013 149 V HN 0.866 nan 8.190 nan 0.000 0.430 150 A N 2.304 125.154 122.820 0.050 0.000 1.984 150 A HA 0.288 4.607 4.320 -0.001 0.000 0.214 150 A C 1.089 178.688 177.584 0.024 0.000 1.173 150 A CA 0.927 52.988 52.037 0.039 0.000 0.673 150 A CB -0.032 18.992 19.000 0.040 0.000 0.830 150 A HN 0.849 nan 8.150 nan 0.000 0.453 151 K N 1.013 121.425 120.400 0.021 0.000 2.345 151 K HA 0.359 4.679 4.320 -0.001 0.000 0.255 151 K C -1.191 175.414 176.600 0.009 0.000 0.934 151 K CA -0.454 55.841 56.287 0.013 0.000 0.801 151 K CB 1.145 33.651 32.500 0.011 0.000 1.137 151 K HN 0.270 nan 8.250 nan 0.000 0.424 152 E N 2.310 122.512 120.200 0.004 0.000 2.227 152 E HA 0.181 4.530 4.350 -0.001 0.000 0.282 152 E C 0.096 176.693 176.600 -0.004 0.000 1.015 152 E CA -0.273 56.127 56.400 0.000 0.000 0.823 152 E CB 1.720 31.419 29.700 -0.001 0.000 1.081 152 E HN 0.764 nan 8.360 nan 0.000 0.396 153 A N 2.578 125.394 122.820 -0.007 0.000 2.119 153 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 153 A C 0.966 178.539 177.584 -0.019 0.000 1.152 153 A CA 0.134 52.163 52.037 -0.013 0.000 0.708 153 A CB 0.125 19.117 19.000 -0.014 0.000 0.805 153 A HN 0.579 nan 8.150 nan 0.000 0.460 154 C N 0.408 119.698 119.300 -0.017 0.000 2.307 154 C HA 0.569 5.028 4.460 -0.001 0.000 0.340 154 C C -0.916 174.063 174.990 -0.018 0.000 1.275 154 C CA -1.807 57.199 59.018 -0.021 0.000 1.811 154 C CB 0.620 28.350 27.740 -0.018 0.000 2.372 154 C HN 0.393 nan 8.230 nan 0.000 0.531 155 P HA -0.109 nan 4.420 nan 0.000 0.214 155 P C 0.900 178.191 177.300 -0.014 0.000 1.163 155 P CA 1.685 64.773 63.100 -0.020 0.000 0.889 155 P CB 0.073 31.758 31.700 -0.026 0.000 0.790 156 L N -2.927 118.287 121.223 -0.015 0.000 2.607 156 L HA 0.341 4.680 4.340 -0.001 0.000 0.228 156 L C 1.333 178.198 176.870 -0.007 0.000 1.123 156 L CA 0.367 55.201 54.840 -0.010 0.000 0.890 156 L CB -0.838 41.215 42.059 -0.011 0.000 1.103 156 L HN 0.107 nan 8.230 nan 0.000 0.468 157 G N 0.788 109.584 108.800 -0.008 0.000 2.203 157 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.263 157 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.263 157 G C 0.948 175.847 174.900 -0.002 0.000 1.012 157 G CA 0.596 45.693 45.100 -0.004 0.000 0.749 157 G HN 0.368 nan 8.290 nan 0.000 0.512 158 L N -0.911 120.309 121.223 -0.005 0.000 2.042 158 L HA 0.151 4.491 4.340 -0.001 0.000 0.210 158 L C 1.848 178.718 176.870 0.001 0.000 1.076 158 L CA 1.755 56.594 54.840 -0.003 0.000 0.749 158 L CB -0.397 41.657 42.059 -0.007 0.000 0.893 158 L HN 0.667 nan 8.230 nan 0.000 0.432 159 A N -0.709 122.110 122.820 -0.002 0.000 2.414 159 A HA 0.644 4.963 4.320 -0.001 0.000 0.306 159 A C -2.451 175.134 177.584 0.001 0.000 1.054 159 A CA -1.310 50.728 52.037 0.002 0.000 0.724 159 A CB 0.846 19.845 19.000 -0.003 0.000 1.267 159 A HN -0.123 nan 8.150 nan 0.000 0.418 160 P HA 0.197 nan 4.420 nan 0.000 0.271 160 P C 0.117 177.418 177.300 0.002 0.000 1.220 160 P CA 0.322 63.425 63.100 0.006 0.000 0.768 160 P CB 1.670 33.377 31.700 0.012 0.000 0.848 161 T N 0.145 114.698 114.554 -0.002 0.000 3.321 161 T HA 0.030 4.379 4.350 -0.001 0.000 0.251 161 T C 1.753 176.451 174.700 -0.004 0.000 0.999 161 T CA 0.893 62.990 62.100 -0.005 0.000 1.186 161 T CB -0.469 68.393 68.868 -0.010 0.000 1.163 161 T HN 0.197 nan 8.240 nan 0.000 0.399 162 S N 1.950 117.649 115.700 -0.002 0.000 2.368 162 S HA -0.059 4.410 4.470 -0.001 0.000 0.224 162 S C 2.387 176.988 174.600 0.000 0.000 1.029 162 S CA 1.812 60.012 58.200 0.001 0.000 0.988 162 S CB -0.445 62.757 63.200 0.005 0.000 0.838 162 S HN 0.789 nan 8.310 nan 0.000 0.462 163 S N 1.302 117.000 115.700 -0.002 0.000 2.383 163 S HA -0.099 4.371 4.470 -0.001 0.000 0.227 163 S C 1.868 176.463 174.600 -0.008 0.000 1.026 163 S CA 1.510 59.705 58.200 -0.009 0.000 0.981 163 S CB -1.046 62.148 63.200 -0.010 0.000 0.818 163 S HN 0.421 nan 8.310 nan 0.000 0.472 164 T N 2.098 116.650 114.554 -0.003 0.000 2.708 164 T HA -0.059 4.290 4.350 -0.001 0.000 0.266 164 T C 1.948 176.646 174.700 -0.003 0.000 1.037 164 T CA 1.957 64.058 62.100 0.000 0.000 1.146 164 T CB -0.953 67.919 68.868 0.006 0.000 0.865 164 T HN 0.547 nan 8.240 nan 0.000 0.435 165 T N 1.652 116.203 114.554 -0.004 0.000 2.915 165 T HA 0.090 4.439 4.350 -0.001 0.000 0.269 165 T C 2.296 176.994 174.700 -0.003 0.000 1.071 165 T CA 0.922 63.019 62.100 -0.005 0.000 1.132 165 T CB -0.345 68.521 68.868 -0.005 0.000 0.878 165 T HN 0.403 nan 8.240 nan 0.000 0.479 166 A N 1.143 123.962 122.820 -0.001 0.000 1.929 166 A HA -0.056 4.263 4.320 -0.001 0.000 0.216 166 A C 2.509 180.092 177.584 -0.001 0.000 1.176 166 A CA 1.677 53.716 52.037 0.003 0.000 0.628 166 A CB -0.969 18.030 19.000 -0.000 0.000 0.816 166 A HN 0.440 nan 8.150 nan 0.000 0.444 167 T N 0.145 114.694 114.554 -0.009 0.000 2.821 167 T HA -0.097 4.252 4.350 -0.001 0.000 0.267 167 T C 1.809 176.504 174.700 -0.008 0.000 1.046 167 T CA 1.383 63.477 62.100 -0.009 0.000 1.139 167 T CB -0.303 68.558 68.868 -0.013 0.000 0.871 167 T HN 0.284 nan 8.240 nan 0.000 0.454 168 L N 1.364 122.578 121.223 -0.014 0.000 2.017 168 L HA -0.024 4.315 4.340 -0.001 0.000 0.208 168 L C 2.430 179.285 176.870 -0.025 0.000 1.073 168 L CA 1.562 56.386 54.840 -0.027 0.000 0.745 168 L CB -0.773 41.270 42.059 -0.025 0.000 0.894 168 L HN 0.069 nan 8.230 nan 0.000 0.432 169 V N -0.639 119.270 119.914 -0.008 0.000 2.307 169 V HA -0.310 3.809 4.120 -0.001 0.000 0.245 169 V C 2.554 178.666 176.094 0.029 0.000 1.045 169 V CA 1.892 64.194 62.300 0.003 0.000 1.024 169 V CB -0.611 31.216 31.823 0.007 0.000 0.651 169 V HN 0.599 nan 8.190 nan 0.000 0.449 170 M N 1.562 121.189 119.600 0.045 0.000 2.106 170 M HA -0.103 4.376 4.480 -0.001 0.000 0.259 170 M C 1.886 178.264 176.300 0.130 0.000 1.068 170 M CA 2.344 57.708 55.300 0.106 0.000 1.100 170 M CB -1.179 31.472 32.600 0.085 0.000 1.351 170 M HN 0.263 nan 8.290 nan 0.000 0.404 171 G N -0.645 108.178 108.800 0.038 0.000 2.404 171 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.215 171 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.215 171 G C 1.215 176.056 174.900 -0.099 0.000 1.174 171 G CA 0.966 46.042 45.100 -0.039 0.000 0.780 171 G HN 0.488 nan 8.290 nan 0.000 0.537 172 D N 1.029 121.385 120.400 -0.074 0.000 2.265 172 D HA -0.040 4.599 4.640 -0.001 0.000 0.208 172 D C 2.625 178.946 176.300 0.034 0.000 0.977 172 D CA 1.058 55.023 54.000 -0.060 0.000 0.871 172 D CB -0.194 40.583 40.800 -0.038 0.000 0.925 172 D HN 0.343 nan 8.370 nan 0.000 0.485 173 A N -0.104 122.787 122.820 0.119 0.000 2.119 173 A HA 0.030 4.349 4.320 -0.001 0.000 0.216 173 A C 2.235 180.076 177.584 0.429 0.000 1.152 173 A CA 0.372 52.556 52.037 0.246 0.000 0.708 173 A CB -0.246 18.895 19.000 0.236 0.000 0.805 173 A HN 0.184 nan 8.150 nan 0.000 0.460 174 L N -1.334 120.060 121.223 0.285 0.000 2.168 174 L HA 0.014 4.353 4.340 -0.001 0.000 0.203 174 L C 3.022 180.058 176.870 0.276 0.000 1.078 174 L CA 0.792 55.748 54.840 0.193 0.000 0.780 174 L CB -0.528 41.660 42.059 0.215 0.000 0.939 174 L HN 0.366 nan 8.230 nan 0.000 0.451 175 A N 0.235 123.194 122.820 0.232 0.000 1.883 175 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 175 A C 2.280 179.955 177.584 0.153 0.000 1.186 175 A CA 2.023 54.190 52.037 0.217 0.000 0.624 175 A CB -0.855 18.114 19.000 -0.052 0.000 0.822 175 A HN 0.182 nan 8.150 nan 0.000 0.444 176 V N -0.192 119.788 119.914 0.110 0.000 2.358 176 V HA -0.176 3.943 4.120 -0.001 0.000 0.246 176 V C 3.004 179.164 176.094 0.110 0.000 1.047 176 V CA 1.757 64.112 62.300 0.093 0.000 1.035 176 V CB -1.443 30.423 31.823 0.071 0.000 0.658 176 V HN 0.614 nan 8.190 nan 0.000 0.452 177 A N 0.291 123.203 122.820 0.153 0.000 1.858 177 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 177 A C 2.251 179.895 177.584 0.099 0.000 1.190 177 A CA 1.983 54.111 52.037 0.152 0.000 0.617 177 A CB -0.681 18.479 19.000 0.267 0.000 0.827 177 A HN 0.470 nan 8.150 nan 0.000 0.443 178 L N -1.083 120.201 121.223 0.102 0.000 2.013 178 L HA -0.229 4.111 4.340 -0.001 0.000 0.212 178 L C 2.587 179.530 176.870 0.122 0.000 1.073 178 L CA 1.424 56.330 54.840 0.108 0.000 0.753 178 L CB -0.646 41.472 42.059 0.098 0.000 0.890 178 L HN 0.493 nan 8.230 nan 0.000 0.432 179 L N 0.176 121.462 121.223 0.106 0.000 1.971 179 L HA -0.276 4.064 4.340 -0.001 0.000 0.215 179 L C 2.525 179.440 176.870 0.076 0.000 1.072 179 L CA 1.950 56.841 54.840 0.085 0.000 0.758 179 L CB -0.615 41.489 42.059 0.075 0.000 0.889 179 L HN 0.112 nan 8.230 nan 0.000 0.433 180 K N -0.707 119.733 120.400 0.067 0.000 2.152 180 K HA -0.150 4.170 4.320 -0.001 0.000 0.206 180 K C 1.979 178.604 176.600 0.042 0.000 1.048 180 K CA 1.265 57.581 56.287 0.050 0.000 0.933 180 K CB -0.423 32.103 32.500 0.043 0.000 0.721 180 K HN 0.532 nan 8.250 nan 0.000 0.447 181 A N 1.706 124.550 122.820 0.041 0.000 2.076 181 A HA -0.142 4.177 4.320 -0.001 0.000 0.220 181 A C 1.061 178.687 177.584 0.070 0.000 1.160 181 A CA 0.957 52.985 52.037 -0.016 0.000 0.653 181 A CB -0.204 18.722 19.000 -0.124 0.000 0.801 181 A HN 0.200 nan 8.150 nan 0.000 0.455 182 R N 0.000 120.585 120.500 0.142 0.000 2.786 182 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 182 R CA 0.000 56.191 56.100 0.152 0.000 0.921 182 R CB 0.000 30.372 30.300 0.119 0.000 0.687 182 R HN 0.000 nan 8.270 nan 0.000 0.535