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 1x94_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYQDLIRSEL TEAADVLQKF LSDDHNIAQI EAAAKLIADS FKQGGKVLSC DATA SEQUENCE GNGGSHCDAM HFAEELTGRY RENRPGYPGI AIXXXXXXXX XXXXXXXDYV DATA SEQUENCE FSRYVEAVGA KGDVLFGLST SGNSGNILKA IEAAKAKGMK TIALTGKDGG DATA SEQUENCE KMAGLADVEI RVPHFGYADR IQEVHIKIIH IIIQLIEKEM A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.405 176.300 0.175 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.653 32.600 0.089 0.000 1.302 2 Y N -0.315 119.988 120.300 0.004 0.000 2.592 2 Y HA 0.271 4.822 4.550 0.001 0.000 0.309 2 Y C 1.282 177.185 175.900 0.005 0.000 0.928 2 Y CA 0.339 58.442 58.100 0.005 0.000 0.941 2 Y CB 0.320 38.782 38.460 0.004 0.000 1.422 2 Y HN 0.287 nan 8.280 nan 0.000 0.579 3 Q N 0.410 120.252 119.800 0.071 0.000 2.269 3 Q HA -0.046 4.294 4.340 0.001 0.000 0.201 3 Q C 0.650 176.626 176.000 -0.039 0.000 0.946 3 Q CA 1.631 57.433 55.803 -0.002 0.000 0.877 3 Q CB 0.122 28.893 28.738 0.056 0.000 0.963 3 Q HN 0.467 nan 8.270 nan 0.000 0.472 4 D N 0.663 121.054 120.400 -0.014 0.000 2.263 4 D HA -0.125 4.516 4.640 0.001 0.000 0.208 4 D C 1.503 177.776 176.300 -0.046 0.000 0.971 4 D CA 0.863 54.852 54.000 -0.017 0.000 0.867 4 D CB 0.075 40.877 40.800 0.003 0.000 0.929 4 D HN 0.187 nan 8.370 nan 0.000 0.492 5 L N -0.050 121.118 121.223 -0.091 0.000 2.131 5 L HA -0.010 4.330 4.340 0.001 0.000 0.206 5 L C 2.241 179.031 176.870 -0.132 0.000 1.087 5 L CA 0.567 55.334 54.840 -0.121 0.000 0.767 5 L CB -0.268 41.674 42.059 -0.195 0.000 0.917 5 L HN 0.068 nan 8.230 nan 0.000 0.441 6 I N -0.044 120.427 120.570 -0.166 0.000 2.179 6 I HA -0.305 3.866 4.170 0.001 0.000 0.242 6 I C 2.854 178.930 176.117 -0.069 0.000 1.088 6 I CA 1.341 62.566 61.300 -0.126 0.000 1.357 6 I CB -0.298 37.633 38.000 -0.115 0.000 1.051 6 I HN 0.250 nan 8.210 nan 0.000 0.409 7 R N 0.627 121.096 120.500 -0.052 0.000 2.115 7 R HA -0.120 4.221 4.340 0.001 0.000 0.230 7 R C 2.330 178.615 176.300 -0.025 0.000 1.111 7 R CA 1.518 57.601 56.100 -0.030 0.000 0.976 7 R CB -0.005 30.285 30.300 -0.018 0.000 0.870 7 R HN 0.207 nan 8.270 nan 0.000 0.445 8 S N 0.632 116.315 115.700 -0.030 0.000 2.402 8 S HA -0.072 4.399 4.470 0.001 0.000 0.229 8 S C 1.430 176.019 174.600 -0.018 0.000 1.021 8 S CA 0.896 59.085 58.200 -0.018 0.000 0.974 8 S CB -0.044 63.146 63.200 -0.017 0.000 0.800 8 S HN 0.352 nan 8.310 nan 0.000 0.484 9 E N 1.125 121.307 120.200 -0.030 0.000 2.047 9 E HA -0.020 4.331 4.350 0.001 0.000 0.191 9 E C 2.083 178.664 176.600 -0.031 0.000 0.987 9 E CA 0.595 56.978 56.400 -0.028 0.000 0.799 9 E CB -0.416 29.263 29.700 -0.036 0.000 0.752 9 E HN 0.293 nan 8.360 nan 0.000 0.449 10 L N 1.101 122.306 121.223 -0.030 0.000 1.989 10 L HA -0.163 4.178 4.340 0.001 0.000 0.211 10 L C 2.710 179.567 176.870 -0.021 0.000 1.071 10 L CA 2.380 57.204 54.840 -0.027 0.000 0.749 10 L CB -2.050 39.996 42.059 -0.021 0.000 0.890 10 L HN 0.282 nan 8.230 nan 0.000 0.431 11 T N -3.459 111.087 114.554 -0.013 0.000 2.915 11 T HA -0.213 4.138 4.350 0.001 0.000 0.269 11 T C 1.722 176.420 174.700 -0.003 0.000 1.071 11 T CA 1.269 63.366 62.100 -0.005 0.000 1.132 11 T CB -0.300 68.568 68.868 0.001 0.000 0.878 11 T HN 0.412 nan 8.240 nan 0.000 0.479 12 E N 1.357 121.553 120.200 -0.007 0.000 2.110 12 E HA -0.062 4.289 4.350 0.001 0.000 0.193 12 E C 2.378 178.955 176.600 -0.038 0.000 0.988 12 E CA 0.960 57.357 56.400 -0.004 0.000 0.804 12 E CB -0.443 29.258 29.700 0.000 0.000 0.745 12 E HN 0.681 nan 8.360 nan 0.000 0.458 13 A N 0.988 123.775 122.820 -0.055 0.000 1.968 13 A HA 0.009 4.329 4.320 0.001 0.000 0.217 13 A C 2.346 179.905 177.584 -0.042 0.000 1.169 13 A CA 1.395 53.385 52.037 -0.078 0.000 0.638 13 A CB -0.555 18.401 19.000 -0.074 0.000 0.812 13 A HN 0.397 nan 8.150 nan 0.000 0.446 14 A N 0.207 123.016 122.820 -0.019 0.000 1.902 14 A HA -0.193 4.128 4.320 0.001 0.000 0.217 14 A C 1.808 179.401 177.584 0.015 0.000 1.181 14 A CA 1.860 53.898 52.037 0.000 0.000 0.623 14 A CB -0.524 18.479 19.000 0.004 0.000 0.818 14 A HN 0.463 nan 8.150 nan 0.000 0.443 15 D N -0.215 120.196 120.400 0.018 0.000 2.084 15 D HA -0.102 4.539 4.640 0.001 0.000 0.196 15 D C 2.164 178.496 176.300 0.054 0.000 0.985 15 D CA 1.593 55.616 54.000 0.039 0.000 0.826 15 D CB -0.510 40.319 40.800 0.048 0.000 0.978 15 D HN 0.203 nan 8.370 nan 0.000 0.456 16 V N 1.432 121.365 119.914 0.033 0.000 2.332 16 V HA -0.233 3.887 4.120 0.001 0.000 0.248 16 V C 2.539 178.680 176.094 0.077 0.000 1.055 16 V CA 1.193 63.518 62.300 0.041 0.000 1.038 16 V CB -0.527 31.239 31.823 -0.094 0.000 0.651 16 V HN 0.125 nan 8.190 nan 0.000 0.450 17 L N 0.295 121.546 121.223 0.046 0.000 1.994 17 L HA -0.197 4.144 4.340 0.001 0.000 0.208 17 L C 2.511 179.467 176.870 0.144 0.000 1.071 17 L CA 2.457 57.353 54.840 0.095 0.000 0.745 17 L CB -0.914 41.173 42.059 0.046 0.000 0.892 17 L HN 0.402 nan 8.230 nan 0.000 0.431 18 Q N 0.318 120.171 119.800 0.089 0.000 2.077 18 Q HA -0.297 4.044 4.340 0.001 0.000 0.206 18 Q C 2.356 178.404 176.000 0.081 0.000 0.989 18 Q CA 2.486 58.333 55.803 0.073 0.000 0.853 18 Q CB -0.428 28.340 28.738 0.050 0.000 0.907 18 Q HN 0.590 nan 8.270 nan 0.000 0.418 19 K N -1.179 119.281 120.400 0.099 0.000 2.057 19 K HA -0.161 4.160 4.320 0.001 0.000 0.207 19 K C 1.974 178.640 176.600 0.111 0.000 1.049 19 K CA 1.311 57.656 56.287 0.097 0.000 0.931 19 K CB -0.453 32.116 32.500 0.115 0.000 0.714 19 K HN 0.301 nan 8.250 nan 0.000 0.440 20 F N 2.152 122.120 119.950 0.030 0.000 2.095 20 F HA -0.199 4.328 4.527 0.001 0.000 0.298 20 F C 1.651 177.467 175.800 0.026 0.000 1.104 20 F CA 1.678 59.695 58.000 0.029 0.000 1.232 20 F CB -0.287 38.724 39.000 0.019 0.000 0.987 20 F HN 0.113 nan 8.300 nan 0.000 0.475 21 L N -1.805 119.395 121.223 -0.039 0.000 2.478 21 L HA 0.181 4.521 4.340 0.001 0.000 0.223 21 L C 1.757 178.560 176.870 -0.113 0.000 1.140 21 L CA 1.452 56.218 54.840 -0.122 0.000 0.842 21 L CB -1.309 40.772 42.059 0.036 0.000 0.953 21 L HN -0.078 nan 8.230 nan 0.000 0.452 22 S N -0.737 114.920 115.700 -0.071 0.000 2.522 22 S HA -0.007 4.464 4.470 0.001 0.000 0.227 22 S C 0.557 175.119 174.600 -0.064 0.000 0.986 22 S CA 0.394 58.566 58.200 -0.046 0.000 0.929 22 S CB -0.541 62.652 63.200 -0.011 0.000 0.769 22 S HN 0.601 nan 8.310 nan 0.000 0.529 23 D N 1.445 121.776 120.400 -0.114 0.000 2.329 23 D HA 0.150 4.791 4.640 0.001 0.000 0.232 23 D C 0.078 176.312 176.300 -0.111 0.000 1.088 23 D CA -0.423 53.524 54.000 -0.088 0.000 0.835 23 D CB 0.905 41.659 40.800 -0.076 0.000 1.078 23 D HN -0.139 nan 8.370 nan 0.000 0.495 24 D N 1.990 122.359 120.400 -0.052 0.000 2.218 24 D HA -0.204 4.437 4.640 0.001 0.000 0.204 24 D C 1.415 177.692 176.300 -0.038 0.000 0.976 24 D CA 0.962 54.933 54.000 -0.049 0.000 0.853 24 D CB -0.005 40.785 40.800 -0.016 0.000 0.939 24 D HN 0.637 nan 8.370 nan 0.000 0.481 25 H N 1.360 120.374 119.070 -0.093 0.000 2.353 25 H HA -0.033 4.524 4.556 0.001 0.000 0.300 25 H C 1.580 176.847 175.328 -0.102 0.000 1.090 25 H CA 1.850 57.853 56.048 -0.075 0.000 1.327 25 H CB -0.176 29.554 29.762 -0.054 0.000 1.383 25 H HN 0.146 nan 8.280 nan 0.000 0.508 26 N N -0.734 117.841 118.700 -0.210 0.000 2.069 26 N HA -0.150 4.591 4.740 0.001 0.000 0.191 26 N C 1.551 176.880 175.510 -0.301 0.000 1.031 26 N CA 1.338 54.171 53.050 -0.362 0.000 0.852 26 N CB -0.042 37.922 38.487 -0.872 0.000 1.018 26 N HN 0.198 nan 8.380 nan 0.000 0.423 27 I N 1.202 121.610 120.570 -0.269 0.000 2.226 27 I HA -0.203 3.967 4.170 0.001 0.000 0.245 27 I C 2.305 178.358 176.117 -0.108 0.000 1.100 27 I CA 0.790 62.002 61.300 -0.147 0.000 1.374 27 I CB -0.645 37.288 38.000 -0.111 0.000 1.057 27 I HN 0.130 nan 8.210 nan 0.000 0.413 28 A N -0.503 122.234 122.820 -0.140 0.000 1.930 28 A HA -0.188 4.133 4.320 0.001 0.000 0.217 28 A C 2.220 179.715 177.584 -0.149 0.000 1.175 28 A CA 1.162 53.126 52.037 -0.122 0.000 0.627 28 A CB -0.421 18.513 19.000 -0.111 0.000 0.815 28 A HN 0.383 nan 8.150 nan 0.000 0.443 29 Q N -0.172 119.483 119.800 -0.242 0.000 2.084 29 Q HA -0.089 4.252 4.340 0.001 0.000 0.202 29 Q C 2.106 178.064 176.000 -0.070 0.000 0.978 29 Q CA 1.286 56.973 55.803 -0.194 0.000 0.844 29 Q CB -0.454 28.136 28.738 -0.247 0.000 0.898 29 Q HN 0.782 nan 8.270 nan 0.000 0.426 30 I N 0.699 121.251 120.570 -0.029 0.000 2.208 30 I HA -0.281 3.890 4.170 0.001 0.000 0.245 30 I C 2.463 178.589 176.117 0.014 0.000 1.097 30 I CA 1.318 62.635 61.300 0.029 0.000 1.363 30 I CB -0.236 37.805 38.000 0.068 0.000 1.051 30 I HN 0.292 nan 8.210 nan 0.000 0.413 31 E N 1.099 121.294 120.200 -0.009 0.000 2.106 31 E HA -0.197 4.154 4.350 0.001 0.000 0.192 31 E C 2.236 178.829 176.600 -0.012 0.000 0.984 31 E CA 1.105 57.501 56.400 -0.007 0.000 0.806 31 E CB 0.003 29.695 29.700 -0.014 0.000 0.750 31 E HN 0.478 nan 8.360 nan 0.000 0.458 32 A N 0.753 123.558 122.820 -0.025 0.000 2.015 32 A HA 0.016 4.336 4.320 0.001 0.000 0.219 32 A C 2.226 179.803 177.584 -0.011 0.000 1.163 32 A CA 1.380 53.404 52.037 -0.022 0.000 0.646 32 A CB -0.397 18.582 19.000 -0.034 0.000 0.806 32 A HN 0.390 nan 8.150 nan 0.000 0.448 33 A N -0.117 122.705 122.820 0.003 0.000 1.874 33 A HA 0.308 4.628 4.320 0.001 0.000 0.214 33 A C 2.468 180.066 177.584 0.024 0.000 1.189 33 A CA 1.579 53.638 52.037 0.037 0.000 0.615 33 A CB -0.977 18.072 19.000 0.081 0.000 0.830 33 A HN 0.957 nan 8.150 nan 0.000 0.443 34 A N -0.407 122.420 122.820 0.012 0.000 1.972 34 A HA -0.126 4.195 4.320 0.001 0.000 0.219 34 A C 2.151 179.696 177.584 -0.065 0.000 1.169 34 A CA 1.835 53.860 52.037 -0.020 0.000 0.635 34 A CB -0.377 18.628 19.000 0.008 0.000 0.810 34 A HN 0.385 nan 8.150 nan 0.000 0.446 35 K N 0.009 120.384 120.400 -0.041 0.000 2.025 35 K HA -0.067 4.254 4.320 0.001 0.000 0.207 35 K C 1.939 178.498 176.600 -0.069 0.000 1.049 35 K CA 1.371 57.630 56.287 -0.046 0.000 0.933 35 K CB -0.478 32.008 32.500 -0.025 0.000 0.714 35 K HN 0.516 nan 8.250 nan 0.000 0.438 36 L N 0.710 121.899 121.223 -0.058 0.000 1.990 36 L HA -0.236 4.105 4.340 0.001 0.000 0.213 36 L C 2.543 179.335 176.870 -0.130 0.000 1.072 36 L CA 1.382 56.185 54.840 -0.062 0.000 0.755 36 L CB -0.379 41.664 42.059 -0.026 0.000 0.889 36 L HN 0.164 nan 8.230 nan 0.000 0.432 37 I N -0.564 119.885 120.570 -0.202 0.000 2.252 37 I HA -0.265 3.905 4.170 0.001 0.000 0.245 37 I C 2.753 178.459 176.117 -0.685 0.000 1.102 37 I CA 1.145 62.171 61.300 -0.456 0.000 1.385 37 I CB -0.469 37.214 38.000 -0.530 0.000 1.064 37 I HN 0.198 nan 8.210 nan 0.000 0.414 38 A N 0.462 123.013 122.820 -0.448 0.000 1.902 38 A HA -0.240 4.081 4.320 0.001 0.000 0.217 38 A C 1.996 179.505 177.584 -0.124 0.000 1.181 38 A CA 2.045 53.910 52.037 -0.288 0.000 0.623 38 A CB -0.605 18.315 19.000 -0.133 0.000 0.818 38 A HN 0.350 nan 8.150 nan 0.000 0.443 39 D N -0.519 119.819 120.400 -0.104 0.000 2.097 39 D HA -0.127 4.514 4.640 0.001 0.000 0.195 39 D C 2.280 178.570 176.300 -0.016 0.000 0.989 39 D CA 1.630 55.607 54.000 -0.039 0.000 0.827 39 D CB -0.488 40.291 40.800 -0.034 0.000 0.966 39 D HN 0.404 nan 8.370 nan 0.000 0.456 40 S N -0.280 115.384 115.700 -0.061 0.000 2.365 40 S HA -0.178 4.293 4.470 0.001 0.000 0.225 40 S C 1.931 176.613 174.600 0.137 0.000 1.039 40 S CA 0.858 59.058 58.200 0.000 0.000 1.033 40 S CB -0.353 62.814 63.200 -0.056 0.000 0.887 40 S HN 0.057 nan 8.310 nan 0.000 0.447 41 F N 1.660 121.570 119.950 -0.066 0.000 2.126 41 F HA 0.029 4.556 4.527 0.001 0.000 0.299 41 F C 2.238 178.008 175.800 -0.050 0.000 1.096 41 F CA 0.989 58.940 58.000 -0.082 0.000 1.255 41 F CB -0.872 38.032 39.000 -0.159 0.000 0.997 41 F HN 0.270 nan 8.300 nan 0.000 0.479 42 K N 0.116 120.615 120.400 0.164 0.000 2.555 42 K HA -0.123 4.198 4.320 0.001 0.000 0.193 42 K C 0.667 177.301 176.600 0.058 0.000 1.032 42 K CA 0.610 56.948 56.287 0.086 0.000 1.004 42 K CB -0.201 32.335 32.500 0.060 0.000 0.804 42 K HN 0.396 nan 8.250 nan 0.000 0.496 43 Q N -1.625 118.214 119.800 0.065 0.000 2.089 43 Q HA 0.242 4.583 4.340 0.001 0.000 0.248 43 Q C 0.493 176.521 176.000 0.046 0.000 0.828 43 Q CA 0.016 55.846 55.803 0.044 0.000 1.102 43 Q CB 0.669 29.428 28.738 0.036 0.000 1.221 43 Q HN 0.095 nan 8.270 nan 0.000 0.455 44 G N -0.708 108.123 108.800 0.052 0.000 2.155 44 G HA2 -0.250 3.711 3.960 0.001 0.000 0.257 44 G HA3 -0.250 3.711 3.960 0.001 0.000 0.257 44 G C 0.443 175.380 174.900 0.062 0.000 0.983 44 G CA -0.095 45.026 45.100 0.036 0.000 0.676 44 G HN 0.864 nan 8.290 nan 0.000 0.528 45 G N -0.460 108.409 108.800 0.115 0.000 2.616 45 G HA2 0.705 4.666 3.960 0.001 0.000 0.268 45 G HA3 0.705 4.666 3.960 0.001 0.000 0.268 45 G C 0.082 175.113 174.900 0.218 0.000 1.213 45 G CA 0.187 45.371 45.100 0.140 0.000 0.926 45 G HN 1.179 nan 8.290 nan 0.000 0.523 46 K N -2.209 118.308 120.400 0.196 0.000 2.509 46 K HA 0.686 5.006 4.320 0.001 0.000 0.266 46 K C -1.615 175.100 176.600 0.191 0.000 0.987 46 K CA -0.974 55.453 56.287 0.235 0.000 0.868 46 K CB 2.209 34.799 32.500 0.150 0.000 1.421 46 K HN 0.259 nan 8.250 nan 0.000 0.444 47 V N 2.262 122.289 119.914 0.188 0.000 2.435 47 V HA 0.381 4.501 4.120 0.001 0.000 0.290 47 V C -0.710 175.457 176.094 0.122 0.000 1.030 47 V CA -0.826 61.545 62.300 0.118 0.000 0.881 47 V CB 1.159 32.999 31.823 0.027 0.000 0.983 47 V HN 0.563 nan 8.190 nan 0.000 0.445 48 L N 5.074 126.386 121.223 0.148 0.000 2.280 48 L HA 0.590 4.931 4.340 0.001 0.000 0.287 48 L C 0.283 177.248 176.870 0.159 0.000 1.023 48 L CA -0.116 54.812 54.840 0.148 0.000 0.819 48 L CB 1.760 43.916 42.059 0.162 0.000 1.212 48 L HN 0.782 nan 8.230 nan 0.000 0.420 49 S N 1.713 117.494 115.700 0.136 0.000 2.638 49 S HA 0.860 5.331 4.470 0.001 0.000 0.298 49 S C -0.393 174.177 174.600 -0.051 0.000 1.111 49 S CA -0.769 57.531 58.200 0.167 0.000 1.027 49 S CB 2.063 65.456 63.200 0.322 0.000 1.064 49 S HN 0.788 nan 8.310 nan 0.000 0.525 50 C N -1.106 118.109 119.300 -0.142 0.000 3.241 50 C HA 0.998 5.459 4.460 0.001 0.000 0.348 50 C C -0.005 174.787 174.990 -0.331 0.000 1.180 50 C CA -0.087 58.649 59.018 -0.470 0.000 1.273 50 C CB 0.831 27.900 27.740 -1.118 0.000 1.620 50 C HN 1.465 nan 8.230 nan 0.000 0.510 51 G N 1.218 109.866 108.800 -0.254 0.000 2.608 51 G HA2 0.668 4.628 3.960 0.001 0.000 0.291 51 G HA3 0.668 4.628 3.960 0.001 0.000 0.291 51 G C -2.111 172.860 174.900 0.118 0.000 1.425 51 G CA -0.559 44.522 45.100 -0.032 0.000 0.787 51 G HN 0.840 nan 8.290 nan 0.000 0.484 52 N N 0.567 119.344 118.700 0.129 0.000 2.626 52 N HA 0.504 5.245 4.740 0.001 0.000 0.249 52 N C 0.364 175.923 175.510 0.082 0.000 1.021 52 N CA 0.512 53.639 53.050 0.128 0.000 0.886 52 N CB 1.517 40.069 38.487 0.107 0.000 1.149 52 N HN 1.512 nan 8.380 nan 0.000 0.517 53 G N 0.565 109.429 108.800 0.107 0.000 3.177 53 G HA2 -0.010 3.951 3.960 0.001 0.000 0.682 53 G HA3 -0.010 3.951 3.960 0.001 0.000 0.682 53 G C 0.964 175.900 174.900 0.060 0.000 1.002 53 G CA 0.277 45.431 45.100 0.090 0.000 0.910 53 G HN 0.994 nan 8.290 nan 0.000 0.538 54 G N 1.170 110.000 108.800 0.050 0.000 2.674 54 G HA2 -0.270 3.691 3.960 0.001 0.000 0.236 54 G HA3 -0.270 3.691 3.960 0.001 0.000 0.236 54 G C 1.770 176.682 174.900 0.020 0.000 1.178 54 G CA 1.505 46.611 45.100 0.009 0.000 0.721 54 G HN 2.026 nan 8.290 nan 0.000 0.515 55 S N -0.468 115.260 115.700 0.047 0.000 2.517 55 S HA 0.183 4.653 4.470 0.001 0.000 0.214 55 S C 1.441 176.094 174.600 0.088 0.000 0.991 55 S CA 0.820 59.055 58.200 0.057 0.000 0.906 55 S CB -0.058 63.171 63.200 0.049 0.000 0.789 55 S HN 0.728 nan 8.310 nan 0.000 0.513 56 H N 0.069 119.134 119.070 -0.010 0.000 2.389 56 H HA -0.073 4.484 4.556 0.001 0.000 0.299 56 H C 1.666 176.962 175.328 -0.054 0.000 1.081 56 H CA 1.464 57.499 56.048 -0.021 0.000 1.345 56 H CB 0.032 29.793 29.762 -0.001 0.000 1.393 56 H HN 0.388 nan 8.280 nan 0.000 0.520 57 C N 1.081 120.278 119.300 -0.172 0.000 2.446 57 C HA -0.078 4.382 4.460 0.001 0.000 0.277 57 C C 2.288 177.130 174.990 -0.246 0.000 1.275 57 C CA 0.828 59.639 59.018 -0.344 0.000 1.727 57 C CB -0.623 26.961 27.740 -0.260 0.000 2.010 57 C HN 0.657 nan 8.230 nan 0.000 0.486 58 D N 1.401 121.793 120.400 -0.014 0.000 2.097 58 D HA -0.080 4.561 4.640 0.001 0.000 0.195 58 D C 2.305 178.678 176.300 0.122 0.000 0.989 58 D CA 1.735 55.805 54.000 0.116 0.000 0.827 58 D CB -0.634 40.218 40.800 0.087 0.000 0.966 58 D HN 0.468 nan 8.370 nan 0.000 0.456 59 A N 0.543 123.411 122.820 0.081 0.000 1.940 59 A HA -0.171 4.150 4.320 0.001 0.000 0.219 59 A C 2.150 179.786 177.584 0.087 0.000 1.176 59 A CA 1.244 53.357 52.037 0.126 0.000 0.631 59 A CB -0.400 18.641 19.000 0.067 0.000 0.814 59 A HN 0.107 nan 8.150 nan 0.000 0.446 60 M N -1.357 118.209 119.600 -0.057 0.000 2.156 60 M HA -0.079 4.401 4.480 0.001 0.000 0.264 60 M C 1.981 178.257 176.300 -0.041 0.000 1.067 60 M CA 1.648 56.868 55.300 -0.134 0.000 1.131 60 M CB -1.199 31.186 32.600 -0.357 0.000 1.368 60 M HN 0.655 nan 8.290 nan 0.000 0.416 61 H N -1.389 117.696 119.070 0.025 0.000 2.290 61 H HA -0.217 4.340 4.556 0.001 0.000 0.298 61 H C 1.828 177.230 175.328 0.124 0.000 1.087 61 H CA 1.913 58.002 56.048 0.069 0.000 1.291 61 H CB -0.173 29.642 29.762 0.088 0.000 1.369 61 H HN 0.198 nan 8.280 nan 0.000 0.492 62 F N 1.332 121.347 119.950 0.109 0.000 2.091 62 F HA -0.289 4.239 4.527 0.001 0.000 0.299 62 F C 2.463 178.259 175.800 -0.007 0.000 1.103 62 F CA 1.349 59.347 58.000 -0.004 0.000 1.228 62 F CB -0.829 38.093 39.000 -0.130 0.000 0.984 62 F HN 0.152 nan 8.300 nan 0.000 0.477 63 A N 0.487 123.276 122.820 -0.051 0.000 1.858 63 A HA -0.228 4.093 4.320 0.001 0.000 0.216 63 A C 2.171 179.699 177.584 -0.092 0.000 1.190 63 A CA 1.845 53.798 52.037 -0.141 0.000 0.617 63 A CB -1.144 17.828 19.000 -0.048 0.000 0.827 63 A HN 0.648 nan 8.150 nan 0.000 0.443 64 E N -0.625 119.556 120.200 -0.032 0.000 2.204 64 E HA -0.217 4.134 4.350 0.001 0.000 0.194 64 E C 1.656 178.259 176.600 0.005 0.000 0.989 64 E CA 1.370 57.760 56.400 -0.017 0.000 0.824 64 E CB -0.264 29.433 29.700 -0.006 0.000 0.756 64 E HN 0.525 nan 8.360 nan 0.000 0.477 65 E N 0.952 121.168 120.200 0.026 0.000 2.208 65 E HA -0.025 4.325 4.350 0.001 0.000 0.193 65 E C 1.937 178.549 176.600 0.021 0.000 0.988 65 E CA 0.636 57.061 56.400 0.042 0.000 0.828 65 E CB -0.028 29.738 29.700 0.109 0.000 0.763 65 E HN 0.354 nan 8.360 nan 0.000 0.478 66 L N -0.697 120.501 121.223 -0.041 0.000 2.095 66 L HA -0.080 4.260 4.340 0.001 0.000 0.204 66 L C 2.278 179.212 176.870 0.106 0.000 1.080 66 L CA 1.379 56.245 54.840 0.044 0.000 0.759 66 L CB -0.437 41.537 42.059 -0.141 0.000 0.914 66 L HN 0.117 nan 8.230 nan 0.000 0.439 67 T N -0.268 114.306 114.554 0.034 0.000 2.746 67 T HA -0.141 4.209 4.350 0.001 0.000 0.267 67 T C 1.808 176.522 174.700 0.023 0.000 1.039 67 T CA 1.395 63.530 62.100 0.058 0.000 1.142 67 T CB -0.526 68.405 68.868 0.105 0.000 0.866 67 T HN 0.553 nan 8.240 nan 0.000 0.444 68 G N 1.417 110.215 108.800 -0.003 0.000 2.418 68 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 68 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 68 G C 1.675 176.502 174.900 -0.122 0.000 1.158 68 G CA 0.405 45.480 45.100 -0.042 0.000 0.771 68 G HN 0.439 nan 8.290 nan 0.000 0.545 69 R N -1.253 119.128 120.500 -0.199 0.000 2.240 69 R HA 0.146 4.487 4.340 0.001 0.000 0.203 69 R C 0.440 176.214 176.300 -0.876 0.000 1.011 69 R CA 0.494 56.283 56.100 -0.518 0.000 1.007 69 R CB 0.075 30.000 30.300 -0.625 0.000 0.911 69 R HN 0.518 nan 8.270 nan 0.000 0.468 70 Y N -1.297 118.938 120.300 -0.108 0.000 2.721 70 Y HA 0.341 4.892 4.550 0.001 0.000 0.251 70 Y C 1.457 177.239 175.900 -0.196 0.000 1.136 70 Y CA -0.617 57.374 58.100 -0.181 0.000 1.142 70 Y CB 0.351 38.609 38.460 -0.337 0.000 1.212 70 Y HN -0.166 nan 8.280 nan 0.000 0.565 71 R N 1.202 121.662 120.500 -0.068 0.000 2.100 71 R HA -0.027 4.313 4.340 0.001 0.000 0.220 71 R C 0.004 176.257 176.300 -0.079 0.000 1.091 71 R CA 0.515 56.573 56.100 -0.069 0.000 0.986 71 R CB 0.234 30.510 30.300 -0.041 0.000 0.888 71 R HN 0.382 nan 8.270 nan 0.000 0.444 72 E N 1.675 121.829 120.200 -0.077 0.000 2.606 72 E HA -0.079 4.271 4.350 0.001 0.000 0.248 72 E C -0.425 176.141 176.600 -0.056 0.000 1.005 72 E CA 0.329 56.690 56.400 -0.066 0.000 0.946 72 E CB -0.386 29.273 29.700 -0.069 0.000 0.928 72 E HN 0.159 nan 8.360 nan 0.000 0.494 73 N N 1.879 120.546 118.700 -0.056 0.000 2.725 73 N HA -0.249 4.491 4.740 0.001 0.000 0.249 73 N C -1.125 174.350 175.510 -0.057 0.000 1.103 73 N CA 1.078 54.099 53.050 -0.050 0.000 0.707 73 N CB -0.827 37.639 38.487 -0.035 0.000 1.043 73 N HN 0.602 nan 8.380 nan 0.000 0.553 74 R N 0.273 120.726 120.500 -0.079 0.000 2.502 74 R HA 0.370 4.710 4.340 0.001 0.000 0.300 74 R C -2.312 173.915 176.300 -0.121 0.000 0.984 74 R CA -1.479 54.563 56.100 -0.097 0.000 0.882 74 R CB 1.850 32.076 30.300 -0.124 0.000 1.180 74 R HN 0.015 nan 8.270 nan 0.000 0.444 75 P HA 0.162 nan 4.420 nan 0.000 0.272 75 P C 0.444 177.642 177.300 -0.170 0.000 1.230 75 P CA 0.275 63.297 63.100 -0.129 0.000 0.788 75 P CB 0.883 32.530 31.700 -0.088 0.000 0.949 76 G N 1.207 109.860 108.800 -0.244 0.000 2.562 76 G HA2 -0.210 3.750 3.960 0.001 0.000 0.250 76 G HA3 -0.210 3.750 3.960 0.001 0.000 0.250 76 G C -1.369 173.247 174.900 -0.472 0.000 1.269 76 G CA -0.358 44.557 45.100 -0.309 0.000 0.919 76 G HN 0.543 nan 8.290 nan 0.000 0.574 77 Y N 0.467 120.747 120.300 -0.033 0.000 2.350 77 Y HA 0.490 5.040 4.550 0.001 0.000 0.338 77 Y C -1.330 174.531 175.900 -0.064 0.000 0.961 77 Y CA -1.488 56.586 58.100 -0.043 0.000 1.100 77 Y CB 2.433 40.885 38.460 -0.012 0.000 1.179 77 Y HN 0.277 nan 8.280 nan 0.000 0.454 78 P HA -0.059 nan 4.420 nan 0.000 0.217 78 P C 0.213 177.558 177.300 0.076 0.000 1.150 78 P CA 1.089 64.103 63.100 -0.142 0.000 0.832 78 P CB 0.467 31.934 31.700 -0.389 0.000 0.787 79 G N -0.785 108.053 108.800 0.063 0.000 2.662 79 G HA2 0.668 4.628 3.960 0.001 0.000 0.302 79 G HA3 0.668 4.628 3.960 0.001 0.000 0.302 79 G C -1.466 173.441 174.900 0.011 0.000 1.389 79 G CA -0.336 44.772 45.100 0.014 0.000 0.998 79 G HN -0.070 nan 8.290 nan 0.000 0.502 80 I N 1.404 121.994 120.570 0.034 0.000 2.499 80 I HA 0.556 4.727 4.170 0.001 0.000 0.288 80 I C 0.354 176.489 176.117 0.029 0.000 1.048 80 I CA -0.959 60.356 61.300 0.026 0.000 1.062 80 I CB 2.248 40.311 38.000 0.104 0.000 1.238 80 I HN 0.615 nan 8.210 nan 0.000 0.426 81 A N 6.838 129.649 122.820 -0.016 0.000 2.282 81 A HA 0.840 5.161 4.320 0.001 0.000 0.319 81 A C -0.288 177.233 177.584 -0.105 0.000 1.121 81 A CA -0.430 51.590 52.037 -0.028 0.000 0.836 81 A CB 0.773 19.763 19.000 -0.017 0.000 1.146 81 A HN 0.663 nan 8.150 nan 0.000 0.494 99 Y N 0.450 120.688 120.300 -0.104 0.000 2.707 99 Y HA 0.220 4.771 4.550 0.001 0.000 0.249 99 Y C 1.798 177.668 175.900 -0.051 0.000 1.166 99 Y CA -0.082 57.988 58.100 -0.051 0.000 1.184 99 Y CB 1.137 39.585 38.460 -0.020 0.000 1.240 99 Y HN -0.151 nan 8.280 nan 0.000 0.547 100 V N -0.547 119.331 119.914 -0.059 0.000 2.270 100 V HA -0.277 3.844 4.120 0.001 0.000 0.245 100 V C 1.843 177.994 176.094 0.095 0.000 1.043 100 V CA 1.928 64.187 62.300 -0.068 0.000 1.014 100 V CB -0.544 31.105 31.823 -0.291 0.000 0.645 100 V HN 0.273 nan 8.190 nan 0.000 0.447 101 F N 1.694 121.681 119.950 0.062 0.000 2.186 101 F HA -0.128 4.399 4.527 0.001 0.000 0.299 101 F C 2.845 178.730 175.800 0.142 0.000 1.090 101 F CA 1.209 59.256 58.000 0.079 0.000 1.307 101 F CB -1.596 37.422 39.000 0.031 0.000 1.019 101 F HN 0.305 nan 8.300 nan 0.000 0.489 102 S N 0.358 116.244 115.700 0.310 0.000 2.383 102 S HA -0.173 4.298 4.470 0.001 0.000 0.227 102 S C 2.093 176.831 174.600 0.230 0.000 1.026 102 S CA 0.822 59.178 58.200 0.260 0.000 0.981 102 S CB -0.659 62.715 63.200 0.289 0.000 0.818 102 S HN 0.346 nan 8.310 nan 0.000 0.472 103 R N -0.697 119.942 120.500 0.230 0.000 2.120 103 R HA -0.008 4.332 4.340 0.001 0.000 0.234 103 R C 2.167 178.577 176.300 0.183 0.000 1.123 103 R CA 1.464 57.665 56.100 0.168 0.000 0.975 103 R CB -0.429 29.960 30.300 0.148 0.000 0.866 103 R HN 0.533 nan 8.270 nan 0.000 0.446 104 Y N 0.537 120.911 120.300 0.123 0.000 2.220 104 Y HA -0.167 4.383 4.550 0.001 0.000 0.291 104 Y C 2.139 178.096 175.900 0.095 0.000 1.129 104 Y CA 1.019 59.185 58.100 0.110 0.000 1.161 104 Y CB -0.008 38.537 38.460 0.142 0.000 0.997 104 Y HN -0.236 nan 8.280 nan 0.000 0.522 105 V N 0.374 120.425 119.914 0.227 0.000 2.343 105 V HA -0.317 3.803 4.120 0.001 0.000 0.247 105 V C 2.002 178.129 176.094 0.055 0.000 1.051 105 V CA 2.344 64.726 62.300 0.137 0.000 1.036 105 V CB -0.616 31.295 31.823 0.146 0.000 0.654 105 V HN 0.420 nan 8.190 nan 0.000 0.451 106 E N 0.403 120.637 120.200 0.056 0.000 2.110 106 E HA -0.185 4.166 4.350 0.001 0.000 0.193 106 E C 2.268 178.855 176.600 -0.022 0.000 0.988 106 E CA 1.357 57.771 56.400 0.022 0.000 0.804 106 E CB -0.302 29.417 29.700 0.031 0.000 0.745 106 E HN 0.633 nan 8.360 nan 0.000 0.458 107 A N 1.061 123.840 122.820 -0.067 0.000 1.874 107 A HA -0.068 4.252 4.320 0.001 0.000 0.214 107 A C 2.384 179.875 177.584 -0.155 0.000 1.189 107 A CA 1.411 53.376 52.037 -0.121 0.000 0.615 107 A CB -0.265 18.632 19.000 -0.172 0.000 0.830 107 A HN 0.222 nan 8.150 nan 0.000 0.443 108 V N -3.039 116.733 119.914 -0.236 0.000 3.661 108 V HA 0.454 4.575 4.120 0.001 0.000 0.271 108 V C 1.093 177.150 176.094 -0.062 0.000 1.315 108 V CA 0.295 62.488 62.300 -0.178 0.000 1.072 108 V CB -0.735 30.910 31.823 -0.297 0.000 0.830 108 V HN 0.427 nan 8.190 nan 0.000 0.443 109 G N 0.357 109.139 108.800 -0.030 0.000 2.503 109 G HA2 0.648 4.609 3.960 0.001 0.000 0.257 109 G HA3 0.648 4.609 3.960 0.001 0.000 0.257 109 G C -0.372 174.540 174.900 0.019 0.000 1.214 109 G CA 0.288 45.402 45.100 0.023 0.000 0.839 109 G HN 1.196 nan 8.290 nan 0.000 0.559 110 A N 1.036 123.874 122.820 0.031 0.000 2.587 110 A HA 0.727 5.048 4.320 0.001 0.000 0.293 110 A C -0.095 177.508 177.584 0.031 0.000 1.087 110 A CA -0.858 51.195 52.037 0.026 0.000 0.692 110 A CB 1.360 20.373 19.000 0.022 0.000 1.291 110 A HN 0.856 nan 8.150 nan 0.000 0.407 111 K N 0.296 120.711 120.400 0.025 0.000 2.569 111 K HA 0.308 4.629 4.320 0.001 0.000 0.280 111 K C 1.276 177.893 176.600 0.029 0.000 0.984 111 K CA 2.220 58.522 56.287 0.025 0.000 1.064 111 K CB -0.139 32.373 32.500 0.019 0.000 0.866 111 K HN 2.224 nan 8.250 nan 0.000 0.492 112 G N 2.500 111.318 108.800 0.029 0.000 2.225 112 G HA2 -0.249 3.712 3.960 0.001 0.000 0.254 112 G HA3 -0.249 3.712 3.960 0.001 0.000 0.254 112 G C -0.086 174.837 174.900 0.039 0.000 0.988 112 G CA 0.283 45.401 45.100 0.030 0.000 0.625 112 G HN 0.721 nan 8.290 nan 0.000 0.527 113 D N -0.308 120.120 120.400 0.047 0.000 2.377 113 D HA 0.551 5.191 4.640 0.001 0.000 0.245 113 D C 0.438 176.771 176.300 0.055 0.000 1.196 113 D CA 0.168 54.205 54.000 0.062 0.000 0.962 113 D CB 1.613 42.455 40.800 0.070 0.000 1.127 113 D HN 0.203 nan 8.370 nan 0.000 0.471 114 V N 1.551 121.506 119.914 0.068 0.000 2.588 114 V HA 0.264 4.384 4.120 0.001 0.000 0.304 114 V C -0.390 175.776 176.094 0.120 0.000 1.042 114 V CA -0.881 61.464 62.300 0.076 0.000 0.877 114 V CB 1.950 33.804 31.823 0.053 0.000 0.996 114 V HN 0.286 nan 8.190 nan 0.000 0.425 115 L N 4.885 126.176 121.223 0.114 0.000 2.264 115 L HA 0.589 4.929 4.340 0.001 0.000 0.289 115 L C -1.033 175.933 176.870 0.160 0.000 1.044 115 L CA 0.097 55.010 54.840 0.122 0.000 0.807 115 L CB 0.825 42.926 42.059 0.071 0.000 1.192 115 L HN 0.583 nan 8.230 nan 0.000 0.425 116 F N 4.671 124.637 119.950 0.026 0.000 2.347 116 F HA 0.726 5.253 4.527 0.001 0.000 0.366 116 F C 0.423 176.181 175.800 -0.070 0.000 1.107 116 F CA -0.511 57.486 58.000 -0.004 0.000 1.058 116 F CB 1.081 40.151 39.000 0.117 0.000 1.236 116 F HN 0.514 nan 8.300 nan 0.000 0.456 117 G N 6.350 114.926 108.800 -0.373 0.000 2.461 117 G HA2 0.645 4.605 3.960 0.001 0.000 0.323 117 G HA3 0.645 4.605 3.960 0.001 0.000 0.323 117 G C -1.893 172.754 174.900 -0.422 0.000 1.229 117 G CA -0.711 44.207 45.100 -0.303 0.000 0.941 117 G HN 0.550 nan 8.290 nan 0.000 0.477 118 L N 1.292 122.341 121.223 -0.290 0.000 2.356 118 L HA 0.716 5.056 4.340 0.001 0.000 0.277 118 L C 0.170 176.966 176.870 -0.122 0.000 0.996 118 L CA -0.660 54.007 54.840 -0.289 0.000 0.822 118 L CB 2.432 44.356 42.059 -0.225 0.000 1.256 118 L HN 0.502 nan 8.230 nan 0.000 0.413 119 S N -0.222 115.429 115.700 -0.080 0.000 2.680 119 S HA 0.197 4.668 4.470 0.001 0.000 0.262 119 S C 0.883 175.512 174.600 0.049 0.000 1.138 119 S CA -0.062 58.134 58.200 -0.007 0.000 1.072 119 S CB 0.908 64.093 63.200 -0.026 0.000 1.097 119 S HN 0.816 nan 8.310 nan 0.000 0.468 120 T N 1.825 116.406 114.554 0.046 0.000 2.760 120 T HA -0.176 4.174 4.350 0.001 0.000 0.269 120 T C 1.875 176.545 174.700 -0.050 0.000 1.047 120 T CA 2.124 64.216 62.100 -0.014 0.000 1.139 120 T CB -0.615 68.171 68.868 -0.137 0.000 0.855 120 T HN 0.809 nan 8.240 nan 0.000 0.471 121 S N 0.398 116.065 115.700 -0.055 0.000 2.470 121 S HA 0.449 4.920 4.470 0.001 0.000 0.222 121 S C 2.070 176.645 174.600 -0.042 0.000 1.024 121 S CA 0.613 58.767 58.200 -0.077 0.000 0.931 121 S CB -0.412 62.743 63.200 -0.075 0.000 0.791 121 S HN 1.348 nan 8.310 nan 0.000 0.513 122 G N 1.794 110.579 108.800 -0.024 0.000 2.176 122 G HA2 -0.213 3.748 3.960 0.001 0.000 0.253 122 G HA3 -0.213 3.748 3.960 0.001 0.000 0.253 122 G C 0.316 175.206 174.900 -0.015 0.000 0.979 122 G CA 0.252 45.340 45.100 -0.020 0.000 0.641 122 G HN 0.538 nan 8.290 nan 0.000 0.530 123 N N 0.556 119.247 118.700 -0.016 0.000 2.282 123 N HA 0.199 4.939 4.740 0.001 0.000 0.240 123 N C 0.122 175.624 175.510 -0.014 0.000 1.182 123 N CA 0.166 53.209 53.050 -0.012 0.000 0.874 123 N CB 0.866 39.347 38.487 -0.010 0.000 1.126 123 N HN 0.261 nan 8.380 nan 0.000 0.516 124 S N 0.326 116.021 115.700 -0.009 0.000 2.443 124 S HA 0.166 4.637 4.470 0.001 0.000 0.284 124 S C 1.677 176.271 174.600 -0.010 0.000 1.206 124 S CA -0.432 57.767 58.200 -0.002 0.000 1.074 124 S CB 1.022 64.239 63.200 0.028 0.000 0.963 124 S HN 0.439 nan 8.310 nan 0.000 0.501 125 G N 4.124 112.899 108.800 -0.042 0.000 2.529 125 G HA2 -0.347 3.614 3.960 0.001 0.000 0.219 125 G HA3 -0.347 3.614 3.960 0.001 0.000 0.219 125 G C 1.393 176.235 174.900 -0.097 0.000 1.177 125 G CA 1.363 46.415 45.100 -0.081 0.000 0.773 125 G HN 0.786 nan 8.290 nan 0.000 0.573 126 N N 0.969 119.608 118.700 -0.100 0.000 2.223 126 N HA -0.059 4.682 4.740 0.001 0.000 0.185 126 N C 1.965 177.568 175.510 0.155 0.000 1.016 126 N CA 1.465 54.458 53.050 -0.095 0.000 0.863 126 N CB -0.513 37.771 38.487 -0.337 0.000 0.983 126 N HN 0.458 nan 8.380 nan 0.000 0.429 127 I N -0.148 120.541 120.570 0.198 0.000 2.500 127 I HA -0.071 4.100 4.170 0.001 0.000 0.252 127 I C 2.037 178.199 176.117 0.074 0.000 1.142 127 I CA 0.468 61.873 61.300 0.176 0.000 1.451 127 I CB -0.113 37.943 38.000 0.095 0.000 1.093 127 I HN 0.106 nan 8.210 nan 0.000 0.430 128 L N 0.461 121.703 121.223 0.033 0.000 2.046 128 L HA -0.200 4.140 4.340 0.001 0.000 0.208 128 L C 2.655 179.539 176.870 0.024 0.000 1.077 128 L CA 1.220 56.067 54.840 0.012 0.000 0.747 128 L CB -0.477 41.576 42.059 -0.011 0.000 0.896 128 L HN 0.148 nan 8.230 nan 0.000 0.432 129 K N 0.149 120.553 120.400 0.008 0.000 2.026 129 K HA -0.130 4.190 4.320 0.001 0.000 0.208 129 K C 2.183 178.846 176.600 0.105 0.000 1.048 129 K CA 1.541 57.852 56.287 0.039 0.000 0.929 129 K CB -0.723 31.748 32.500 -0.047 0.000 0.713 129 K HN 0.271 nan 8.250 nan 0.000 0.439 130 A N 1.723 124.622 122.820 0.133 0.000 1.917 130 A HA -0.189 4.132 4.320 0.001 0.000 0.219 130 A C 2.325 179.970 177.584 0.101 0.000 1.182 130 A CA 1.623 53.753 52.037 0.156 0.000 0.633 130 A CB -0.717 18.397 19.000 0.189 0.000 0.819 130 A HN 0.247 nan 8.150 nan 0.000 0.448 131 I N -0.995 119.616 120.570 0.068 0.000 2.226 131 I HA -0.226 3.945 4.170 0.001 0.000 0.245 131 I C 2.593 178.740 176.117 0.050 0.000 1.100 131 I CA 1.750 63.076 61.300 0.044 0.000 1.374 131 I CB -0.358 37.654 38.000 0.020 0.000 1.057 131 I HN 0.377 nan 8.210 nan 0.000 0.413 132 E N 1.612 121.847 120.200 0.058 0.000 2.051 132 E HA -0.211 4.140 4.350 0.001 0.000 0.192 132 E C 2.112 178.751 176.600 0.066 0.000 0.991 132 E CA 1.893 58.328 56.400 0.059 0.000 0.799 132 E CB -0.244 29.497 29.700 0.069 0.000 0.748 132 E HN 0.404 nan 8.360 nan 0.000 0.449 133 A N 0.818 123.689 122.820 0.085 0.000 1.902 133 A HA -0.063 4.257 4.320 0.001 0.000 0.217 133 A C 2.456 180.080 177.584 0.067 0.000 1.181 133 A CA 2.262 54.349 52.037 0.082 0.000 0.623 133 A CB -1.070 17.995 19.000 0.108 0.000 0.818 133 A HN 0.386 nan 8.150 nan 0.000 0.443 134 A N 0.242 123.103 122.820 0.069 0.000 1.865 134 A HA -0.228 4.093 4.320 0.001 0.000 0.217 134 A C 2.098 179.709 177.584 0.045 0.000 1.191 134 A CA 2.037 54.109 52.037 0.058 0.000 0.623 134 A CB -0.543 18.490 19.000 0.056 0.000 0.826 134 A HN 0.588 nan 8.150 nan 0.000 0.444 135 K N -0.159 120.265 120.400 0.040 0.000 2.009 135 K HA -0.084 4.237 4.320 0.001 0.000 0.210 135 K C 2.237 178.856 176.600 0.031 0.000 1.049 135 K CA 1.333 57.639 56.287 0.032 0.000 0.929 135 K CB -0.479 32.039 32.500 0.029 0.000 0.714 135 K HN 0.415 nan 8.250 nan 0.000 0.440 136 A N 1.648 124.489 122.820 0.035 0.000 2.084 136 A HA -0.182 4.138 4.320 0.001 0.000 0.221 136 A C 1.824 179.425 177.584 0.028 0.000 1.161 136 A CA 1.484 53.540 52.037 0.030 0.000 0.653 136 A CB -0.211 18.809 19.000 0.034 0.000 0.802 136 A HN 0.096 nan 8.150 nan 0.000 0.457 137 K N -1.696 118.723 120.400 0.032 0.000 2.379 137 K HA 0.135 4.455 4.320 0.001 0.000 0.194 137 K C 1.019 177.635 176.600 0.026 0.000 1.031 137 K CA 0.763 57.067 56.287 0.029 0.000 1.037 137 K CB -0.029 32.492 32.500 0.035 0.000 0.824 137 K HN 0.796 nan 8.250 nan 0.000 0.516 138 G N 2.047 110.863 108.800 0.026 0.000 2.171 138 G HA2 -0.250 3.710 3.960 0.001 0.000 0.238 138 G HA3 -0.250 3.710 3.960 0.001 0.000 0.238 138 G C -0.070 174.845 174.900 0.026 0.000 1.039 138 G CA 0.084 45.198 45.100 0.023 0.000 0.759 138 G HN 0.178 nan 8.290 nan 0.000 0.501 139 M N -0.494 119.125 119.600 0.031 0.000 2.404 139 M HA 0.542 5.023 4.480 0.001 0.000 0.338 139 M C 0.479 176.798 176.300 0.032 0.000 1.150 139 M CA -0.881 54.440 55.300 0.036 0.000 1.016 139 M CB 1.598 34.227 32.600 0.047 0.000 1.672 139 M HN 0.039 nan 8.290 nan 0.000 0.448 140 K N 1.370 121.787 120.400 0.029 0.000 2.168 140 K HA 0.423 4.744 4.320 0.001 0.000 0.258 140 K C -0.544 176.074 176.600 0.030 0.000 1.010 140 K CA 0.036 56.337 56.287 0.023 0.000 0.929 140 K CB 0.889 33.399 32.500 0.016 0.000 0.998 140 K HN 0.716 nan 8.250 nan 0.000 0.479 141 T N -0.178 114.388 114.554 0.019 0.000 2.886 141 T HA 0.686 5.037 4.350 0.001 0.000 0.292 141 T C -0.271 174.418 174.700 -0.018 0.000 1.012 141 T CA -0.856 61.249 62.100 0.010 0.000 0.982 141 T CB 0.550 69.417 68.868 -0.001 0.000 1.018 141 T HN 0.333 nan 8.240 nan 0.000 0.451 142 I N 1.701 122.242 120.570 -0.049 0.000 2.509 142 I HA 0.716 4.887 4.170 0.001 0.000 0.293 142 I C -0.284 175.630 176.117 -0.338 0.000 1.020 142 I CA -1.285 59.929 61.300 -0.144 0.000 1.088 142 I CB 2.088 40.050 38.000 -0.064 0.000 1.267 142 I HN 0.977 nan 8.210 nan 0.000 0.430 143 A N 7.306 129.927 122.820 -0.333 0.000 2.353 143 A HA 0.742 5.063 4.320 0.001 0.000 0.299 143 A C -1.000 176.343 177.584 -0.403 0.000 1.089 143 A CA -0.486 51.325 52.037 -0.378 0.000 0.736 143 A CB 1.017 19.892 19.000 -0.208 0.000 1.195 143 A HN 0.662 nan 8.150 nan 0.000 0.447 144 L N 3.520 124.394 121.223 -0.581 0.000 2.255 144 L HA 0.521 4.862 4.340 0.001 0.000 0.289 144 L C 0.746 177.321 176.870 -0.493 0.000 1.046 144 L CA -0.306 54.158 54.840 -0.627 0.000 0.816 144 L CB 0.970 42.413 42.059 -1.027 0.000 1.197 144 L HN 0.945 nan 8.230 nan 0.000 0.427 145 T N -0.146 114.333 114.554 -0.125 0.000 2.762 145 T HA 0.917 5.268 4.350 0.001 0.000 0.272 145 T C -0.004 174.803 174.700 0.178 0.000 0.982 145 T CA -0.396 61.736 62.100 0.053 0.000 1.013 145 T CB 2.412 71.279 68.868 -0.001 0.000 1.309 145 T HN 0.610 nan 8.240 nan 0.000 0.572 146 G N -1.441 107.403 108.800 0.073 0.000 2.749 146 G HA2 0.616 4.577 3.960 0.001 0.000 0.300 146 G HA3 0.616 4.577 3.960 0.001 0.000 0.300 146 G C -0.837 174.061 174.900 -0.003 0.000 1.352 146 G CA -0.438 44.679 45.100 0.028 0.000 0.789 146 G HN 0.958 nan 8.290 nan 0.000 0.509 147 K N -1.630 118.754 120.400 -0.026 0.000 1.979 147 K HA -0.282 4.038 4.320 0.001 0.000 0.143 147 K C 1.077 177.768 176.600 0.151 0.000 1.185 147 K CA 2.280 58.529 56.287 -0.062 0.000 0.336 147 K CB -0.997 31.283 32.500 -0.368 0.000 0.680 147 K HN 0.716 nan 8.250 nan 0.000 0.783 148 D N -0.005 120.499 120.400 0.174 0.000 2.349 148 D HA 0.243 4.884 4.640 0.001 0.000 0.214 148 D C 0.983 177.341 176.300 0.097 0.000 1.063 148 D CA 0.701 54.806 54.000 0.176 0.000 0.847 148 D CB 0.860 41.790 40.800 0.216 0.000 0.933 148 D HN 0.856 nan 8.370 nan 0.000 0.513 149 G N -0.671 108.168 108.800 0.066 0.000 2.213 149 G HA2 -0.086 3.875 3.960 0.001 0.000 0.236 149 G HA3 -0.086 3.875 3.960 0.001 0.000 0.236 149 G C 1.062 175.978 174.900 0.026 0.000 0.991 149 G CA 0.264 45.390 45.100 0.044 0.000 0.629 149 G HN 1.163 nan 8.290 nan 0.000 0.517 150 G N 0.230 109.048 108.800 0.032 0.000 2.574 150 G HA2 -0.301 3.659 3.960 0.001 0.000 0.295 150 G HA3 -0.301 3.659 3.960 0.001 0.000 0.295 150 G C 0.831 175.742 174.900 0.017 0.000 1.300 150 G CA 1.141 46.254 45.100 0.021 0.000 0.944 150 G HN 1.105 nan 8.290 nan 0.000 0.551 151 K N -0.552 119.853 120.400 0.009 0.000 2.365 151 K HA 0.189 4.509 4.320 0.001 0.000 0.199 151 K C 2.702 179.303 176.600 0.002 0.000 1.045 151 K CA 1.169 57.461 56.287 0.007 0.000 0.962 151 K CB -0.044 32.458 32.500 0.004 0.000 0.759 151 K HN 0.429 nan 8.250 nan 0.000 0.469 152 M N 0.994 120.591 119.600 -0.005 0.000 2.374 152 M HA -0.049 4.431 4.480 0.001 0.000 0.264 152 M C 0.528 176.823 176.300 -0.010 0.000 1.067 152 M CA 0.422 55.713 55.300 -0.015 0.000 1.103 152 M CB 0.111 32.692 32.600 -0.033 0.000 1.402 152 M HN 0.028 nan 8.290 nan 0.000 0.444 153 A N -0.091 122.731 122.820 0.003 0.000 2.450 153 A HA 0.458 4.779 4.320 0.001 0.000 0.255 153 A C 1.244 178.835 177.584 0.011 0.000 1.096 153 A CA 0.364 52.408 52.037 0.012 0.000 0.778 153 A CB -0.393 18.622 19.000 0.024 0.000 1.031 153 A HN 0.748 nan 8.150 nan 0.000 0.494 154 G N 0.994 109.802 108.800 0.012 0.000 2.176 154 G HA2 -0.238 3.723 3.960 0.001 0.000 0.253 154 G HA3 -0.238 3.723 3.960 0.001 0.000 0.253 154 G C 0.664 175.568 174.900 0.008 0.000 0.979 154 G CA 0.606 45.713 45.100 0.011 0.000 0.641 154 G HN 0.699 nan 8.290 nan 0.000 0.530 155 L N -0.095 121.130 121.223 0.003 0.000 2.445 155 L HA 0.544 4.885 4.340 0.001 0.000 0.207 155 L C 2.003 178.870 176.870 -0.004 0.000 1.053 155 L CA 0.742 55.583 54.840 0.002 0.000 0.841 155 L CB -0.307 41.752 42.059 0.000 0.000 1.074 155 L HN 0.413 nan 8.230 nan 0.000 0.479 156 A N 0.231 123.042 122.820 -0.015 0.000 2.386 156 A HA 0.051 4.371 4.320 0.001 0.000 0.248 156 A C 0.336 177.912 177.584 -0.013 0.000 1.082 156 A CA -0.120 51.902 52.037 -0.025 0.000 0.789 156 A CB 0.229 19.196 19.000 -0.056 0.000 1.025 156 A HN 0.279 nan 8.150 nan 0.000 0.490 157 D N -0.652 119.741 120.400 -0.011 0.000 2.224 157 D HA 0.124 4.764 4.640 0.001 0.000 0.205 157 D C -0.153 176.145 176.300 -0.003 0.000 0.965 157 D CA 1.377 55.376 54.000 -0.002 0.000 0.852 157 D CB 0.107 40.908 40.800 0.002 0.000 0.947 157 D HN 0.183 nan 8.370 nan 0.000 0.494 158 V N 0.496 120.399 119.914 -0.018 0.000 2.612 158 V HA 0.211 4.332 4.120 0.001 0.000 0.301 158 V C -0.783 175.282 176.094 -0.048 0.000 1.059 158 V CA -0.947 61.338 62.300 -0.024 0.000 0.886 158 V CB 2.355 34.163 31.823 -0.026 0.000 1.007 158 V HN -0.055 nan 8.190 nan 0.000 0.426 159 E N 4.864 125.049 120.200 -0.027 0.000 2.183 159 E HA 0.645 4.996 4.350 0.001 0.000 0.271 159 E C -1.470 175.118 176.600 -0.019 0.000 0.919 159 E CA -0.707 55.672 56.400 -0.036 0.000 0.781 159 E CB 1.868 31.570 29.700 0.003 0.000 1.140 159 E HN 0.677 nan 8.360 nan 0.000 0.402 160 I N 4.825 125.370 120.570 -0.041 0.000 2.437 160 I HA 0.343 4.513 4.170 0.001 0.000 0.279 160 I C -0.088 176.079 176.117 0.084 0.000 1.028 160 I CA -0.562 60.761 61.300 0.038 0.000 1.142 160 I CB 1.327 39.333 38.000 0.011 0.000 1.266 160 I HN 0.294 nan 8.210 nan 0.000 0.461 161 R N 5.606 126.210 120.500 0.174 0.000 2.294 161 R HA 0.567 4.908 4.340 0.001 0.000 0.319 161 R C -1.038 175.428 176.300 0.276 0.000 0.984 161 R CA -0.563 55.646 56.100 0.182 0.000 0.861 161 R CB 1.674 32.061 30.300 0.145 0.000 1.104 161 R HN 0.368 nan 8.270 nan 0.000 0.451 162 V N 7.275 127.297 119.914 0.180 0.000 2.470 162 V HA 0.177 4.298 4.120 0.001 0.000 0.276 162 V C -1.663 174.543 176.094 0.188 0.000 1.040 162 V CA -1.332 61.046 62.300 0.130 0.000 1.008 162 V CB 1.218 32.980 31.823 -0.100 0.000 0.990 162 V HN 0.782 nan 8.190 nan 0.000 0.477 163 P HA 0.081 nan 4.420 nan 0.000 0.241 163 P C -0.371 177.071 177.300 0.237 0.000 1.760 163 P CA 0.509 63.737 63.100 0.213 0.000 1.081 163 P CB -0.244 31.576 31.700 0.200 0.000 1.975 164 H N 1.873 120.996 119.070 0.088 0.000 3.099 164 H HA 0.249 4.805 4.556 0.001 0.000 0.342 164 H C -1.990 173.390 175.328 0.087 0.000 1.054 164 H CA -0.680 55.417 56.048 0.081 0.000 1.328 164 H CB 1.024 30.798 29.762 0.021 0.000 1.876 164 H HN 0.031 nan 8.280 nan 0.000 0.495 165 F N 5.003 124.714 119.950 -0.399 0.000 2.293 165 F HA 0.530 5.057 4.527 0.001 0.000 0.370 165 F C 0.233 175.831 175.800 -0.337 0.000 1.090 165 F CA 0.846 58.703 58.000 -0.239 0.000 1.133 165 F CB 0.430 39.338 39.000 -0.153 0.000 1.360 165 F HN 0.733 nan 8.300 nan 0.000 0.489 166 G N 3.101 111.785 108.800 -0.193 0.000 2.435 166 G HA2 0.076 4.037 3.960 0.001 0.000 0.296 166 G HA3 0.076 4.037 3.960 0.001 0.000 0.296 166 G C -1.850 173.130 174.900 0.134 0.000 1.240 166 G CA -0.774 44.352 45.100 0.043 0.000 0.872 166 G HN 0.232 nan 8.290 nan 0.000 0.480 167 Y N 1.006 121.341 120.300 0.057 0.000 2.321 167 Y HA 0.412 4.962 4.550 0.001 0.000 0.353 167 Y C 1.874 177.761 175.900 -0.022 0.000 1.276 167 Y CA 0.659 58.760 58.100 0.001 0.000 1.545 167 Y CB 0.879 39.342 38.460 0.006 0.000 1.377 167 Y HN 0.725 nan 8.280 nan 0.000 0.650 168 A N 1.573 123.923 122.820 -0.783 0.000 1.898 168 A HA -0.154 4.167 4.320 0.001 0.000 0.216 168 A C 1.870 179.175 177.584 -0.466 0.000 1.181 168 A CA 1.655 53.327 52.037 -0.609 0.000 0.620 168 A CB -0.815 17.777 19.000 -0.680 0.000 0.819 168 A HN 0.870 nan 8.150 nan 0.000 0.442 169 D N 0.059 120.170 120.400 -0.482 0.000 2.268 169 D HA -0.228 4.413 4.640 0.001 0.000 0.189 169 D C 1.970 178.126 176.300 -0.241 0.000 1.010 169 D CA 1.699 55.545 54.000 -0.255 0.000 0.862 169 D CB -0.352 40.390 40.800 -0.096 0.000 0.943 169 D HN 0.234 nan 8.370 nan 0.000 0.451 170 R N 0.109 120.452 120.500 -0.262 0.000 2.120 170 R HA 0.014 4.355 4.340 0.001 0.000 0.234 170 R C 2.597 178.682 176.300 -0.360 0.000 1.123 170 R CA 0.392 56.286 56.100 -0.343 0.000 0.975 170 R CB -0.824 29.110 30.300 -0.611 0.000 0.866 170 R HN 0.401 nan 8.270 nan 0.000 0.446 171 I N 0.582 120.929 120.570 -0.371 0.000 2.235 171 I HA -0.228 3.943 4.170 0.001 0.000 0.241 171 I C 2.768 178.469 176.117 -0.694 0.000 1.085 171 I CA 0.962 61.965 61.300 -0.495 0.000 1.378 171 I CB -0.420 37.316 38.000 -0.439 0.000 1.076 171 I HN 0.171 nan 8.210 nan 0.000 0.415 172 Q N 1.518 121.007 119.800 -0.518 0.000 2.112 172 Q HA -0.293 4.047 4.340 0.001 0.000 0.206 172 Q C 1.938 177.785 176.000 -0.256 0.000 0.987 172 Q CA 2.053 57.643 55.803 -0.355 0.000 0.858 172 Q CB -0.070 28.536 28.738 -0.220 0.000 0.905 172 Q HN 0.505 nan 8.270 nan 0.000 0.420 173 E N -0.728 119.323 120.200 -0.248 0.000 2.204 173 E HA -0.158 4.192 4.350 0.001 0.000 0.195 173 E C 1.874 178.351 176.600 -0.205 0.000 0.990 173 E CA 1.383 57.671 56.400 -0.188 0.000 0.821 173 E CB 0.216 29.814 29.700 -0.170 0.000 0.750 173 E HN 0.240 nan 8.360 nan 0.000 0.477 174 V N 0.270 120.011 119.914 -0.288 0.000 2.825 174 V HA -0.123 3.997 4.120 0.001 0.000 0.246 174 V C 1.731 177.671 176.094 -0.256 0.000 1.068 174 V CA 1.047 63.152 62.300 -0.326 0.000 1.088 174 V CB -0.341 31.196 31.823 -0.476 0.000 0.733 174 V HN 0.256 nan 8.190 nan 0.000 0.468 175 H N -0.129 118.770 119.070 -0.286 0.000 2.319 175 H HA -0.148 4.408 4.556 0.001 0.000 0.299 175 H C 2.134 177.329 175.328 -0.222 0.000 1.092 175 H CA 2.025 57.928 56.048 -0.241 0.000 1.302 175 H CB -0.379 29.270 29.762 -0.188 0.000 1.373 175 H HN 0.390 nan 8.280 nan 0.000 0.497 176 I N 1.114 121.628 120.570 -0.093 0.000 2.286 176 I HA -0.205 3.966 4.170 0.001 0.000 0.248 176 I C 1.908 177.782 176.117 -0.404 0.000 1.115 176 I CA 1.483 62.632 61.300 -0.253 0.000 1.392 176 I CB -0.237 37.625 38.000 -0.230 0.000 1.065 176 I HN 0.036 nan 8.210 nan 0.000 0.418 177 K N 0.157 120.419 120.400 -0.230 0.000 2.057 177 K HA -0.093 4.228 4.320 0.001 0.000 0.206 177 K C 2.131 178.689 176.600 -0.070 0.000 1.050 177 K CA 1.829 58.042 56.287 -0.122 0.000 0.935 177 K CB -0.256 32.201 32.500 -0.072 0.000 0.715 177 K HN 0.367 nan 8.250 nan 0.000 0.439 178 I N 1.120 121.631 120.570 -0.098 0.000 2.226 178 I HA -0.295 3.875 4.170 0.001 0.000 0.245 178 I C 2.248 178.346 176.117 -0.033 0.000 1.100 178 I CA 1.253 62.533 61.300 -0.033 0.000 1.374 178 I CB -0.262 37.700 38.000 -0.064 0.000 1.057 178 I HN 0.129 nan 8.210 nan 0.000 0.413 179 I N 0.100 120.601 120.570 -0.115 0.000 2.163 179 I HA -0.352 3.819 4.170 0.001 0.000 0.243 179 I C 2.507 178.665 176.117 0.068 0.000 1.085 179 I CA 1.768 62.981 61.300 -0.146 0.000 1.347 179 I CB -0.672 37.219 38.000 -0.182 0.000 1.044 179 I HN 0.322 nan 8.210 nan 0.000 0.408 180 H N 0.406 119.493 119.070 0.028 0.000 2.319 180 H HA -0.154 4.403 4.556 0.001 0.000 0.299 180 H C 2.431 177.794 175.328 0.058 0.000 1.092 180 H CA 1.387 57.460 56.048 0.041 0.000 1.302 180 H CB 0.064 29.830 29.762 0.007 0.000 1.373 180 H HN 0.265 nan 8.280 nan 0.000 0.497 181 I N 0.586 121.267 120.570 0.185 0.000 2.226 181 I HA -0.268 3.903 4.170 0.001 0.000 0.245 181 I C 2.243 178.430 176.117 0.118 0.000 1.100 181 I CA 1.149 62.526 61.300 0.128 0.000 1.374 181 I CB -0.185 37.882 38.000 0.110 0.000 1.057 181 I HN 0.274 nan 8.210 nan 0.000 0.413 182 I N 0.624 121.259 120.570 0.109 0.000 2.286 182 I HA -0.309 3.862 4.170 0.001 0.000 0.248 182 I C 2.447 178.664 176.117 0.167 0.000 1.115 182 I CA 1.638 63.003 61.300 0.108 0.000 1.392 182 I CB -0.183 37.844 38.000 0.046 0.000 1.065 182 I HN 0.174 nan 8.210 nan 0.000 0.418 183 I N 0.127 120.837 120.570 0.233 0.000 2.226 183 I HA -0.319 3.852 4.170 0.001 0.000 0.245 183 I C 2.555 178.799 176.117 0.212 0.000 1.100 183 I CA 1.458 62.910 61.300 0.253 0.000 1.374 183 I CB -0.350 37.804 38.000 0.257 0.000 1.057 183 I HN 0.276 nan 8.210 nan 0.000 0.413 184 Q N -0.217 119.677 119.800 0.157 0.000 2.230 184 Q HA -0.158 4.182 4.340 0.001 0.000 0.202 184 Q C 2.148 178.219 176.000 0.118 0.000 0.963 184 Q CA 1.010 56.888 55.803 0.124 0.000 0.866 184 Q CB -0.003 28.787 28.738 0.085 0.000 0.931 184 Q HN 0.357 nan 8.270 nan 0.000 0.452 185 L N 0.395 121.683 121.223 0.107 0.000 2.291 185 L HA -0.057 4.284 4.340 0.001 0.000 0.214 185 L C 1.790 178.706 176.870 0.077 0.000 1.120 185 L CA 1.184 56.072 54.840 0.080 0.000 0.799 185 L CB -0.117 41.980 42.059 0.063 0.000 0.925 185 L HN 0.173 nan 8.230 nan 0.000 0.446 186 I N -1.138 119.491 120.570 0.098 0.000 2.353 186 I HA -0.247 3.923 4.170 0.001 0.000 0.248 186 I C 2.321 178.527 176.117 0.149 0.000 1.119 186 I CA 0.828 62.159 61.300 0.051 0.000 1.417 186 I CB -0.129 37.853 38.000 -0.030 0.000 1.078 186 I HN 0.277 nan 8.210 nan 0.000 0.421 187 E N 1.075 121.439 120.200 0.274 0.000 2.038 187 E HA -0.302 4.049 4.350 0.001 0.000 0.195 187 E C 2.189 178.885 176.600 0.159 0.000 1.000 187 E CA 1.616 58.188 56.400 0.286 0.000 0.803 187 E CB 0.054 29.872 29.700 0.196 0.000 0.750 187 E HN 0.270 nan 8.360 nan 0.000 0.448 188 K N 0.267 120.732 120.400 0.109 0.000 2.116 188 K HA -0.103 4.218 4.320 0.001 0.000 0.203 188 K C 1.878 178.513 176.600 0.059 0.000 1.052 188 K CA 0.836 57.167 56.287 0.073 0.000 0.952 188 K CB 0.205 32.738 32.500 0.056 0.000 0.729 188 K HN -0.089 nan 8.250 nan 0.000 0.446 189 E N 0.421 120.653 120.200 0.053 0.000 2.515 189 E HA -0.121 4.230 4.350 0.001 0.000 0.201 189 E C 0.116 176.734 176.600 0.029 0.000 1.071 189 E CA 0.700 57.117 56.400 0.029 0.000 0.880 189 E CB 0.198 29.903 29.700 0.007 0.000 0.828 189 E HN 0.350 nan 8.360 nan 0.000 0.540 190 M N -0.503 119.130 119.600 0.056 0.000 3.818 190 M HA 0.378 4.859 4.480 0.001 0.000 0.444 190 M C -1.423 174.934 176.300 0.094 0.000 1.948 190 M CA -0.151 55.189 55.300 0.066 0.000 0.529 190 M CB 0.555 33.194 32.600 0.064 0.000 1.861 190 M HN -0.102 nan 8.290 nan 0.000 0.502 191 A N 0.000 122.863 122.820 0.072 0.000 2.254 191 A HA 0.000 4.321 4.320 0.001 0.000 0.244 191 A CA 0.000 52.078 52.037 0.069 0.000 0.836 191 A CB 0.000 19.044 19.000 0.073 0.000 0.831 191 A HN 0.000 nan 8.150 nan 0.000 0.486