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 2zub_1_B DATA FIRST_RESID 13 DATA SEQUENCE TINDLPGISQ TVINKLIEAG YSSLETLAVA SPQDLSVAAG IPLSTAQKII DATA SEQUENCE KEARDALDIR FKTALEVKKE RMNVKKISTG SQALDGLLAG GIETRTMTEF DATA SEQUENCE FGEFGSGKTQ LCHQLSVNVQ LPPEKGGLSG KAVYIDTEGT FRWERIENMA DATA SEQUENCE KALGLDIDNV MNNIYYIRAI NTDHQIAIVD DLQELVSKDP SIKLIVVDSV DATA SEQUENCE TSHFRAEYPG RENLAVRQQK LNKHLHQLTR LAEVYDIAVI ITNQVMXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXHVPG IRIQLKKSRG NRRIARVVDA PHLPEGEVVF DATA SEQUENCE ALTEEGIRDA 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.716 174.700 0.027 0.000 1.109 13 T CA 0.000 62.115 62.100 0.025 0.000 1.349 13 T CB 0.000 68.879 68.868 0.019 0.000 0.612 14 I N -1.120 119.470 120.570 0.032 0.000 3.956 14 I HA 0.400 4.570 4.170 -0.001 0.000 0.333 14 I C 1.053 177.185 176.117 0.025 0.000 1.302 14 I CA -0.073 61.245 61.300 0.030 0.000 1.122 14 I CB -0.334 37.689 38.000 0.038 0.000 1.013 14 I HN -0.040 nan 8.210 nan 0.000 0.405 15 N N 2.505 121.221 118.700 0.027 0.000 2.519 15 N HA -0.149 4.591 4.740 -0.001 0.000 0.186 15 N C -0.256 175.264 175.510 0.016 0.000 1.062 15 N CA 1.135 54.198 53.050 0.023 0.000 0.910 15 N CB -0.435 38.071 38.487 0.031 0.000 0.958 15 N HN 0.656 nan 8.380 nan 0.000 0.445 16 D N 0.099 120.509 120.400 0.016 0.000 3.088 16 D HA 0.186 4.825 4.640 -0.001 0.000 0.310 16 D C -0.728 175.579 176.300 0.011 0.000 1.351 16 D CA -0.154 53.854 54.000 0.012 0.000 0.921 16 D CB -0.155 40.656 40.800 0.018 0.000 1.045 16 D HN 0.111 nan 8.370 nan 0.000 0.504 17 L N 0.685 121.912 121.223 0.007 0.000 2.282 17 L HA 0.436 4.775 4.340 -0.001 0.000 0.288 17 L C -2.157 174.713 176.870 -0.000 0.000 1.033 17 L CA -2.275 52.567 54.840 0.004 0.000 0.807 17 L CB 1.682 43.742 42.059 0.001 0.000 1.209 17 L HN -0.115 nan 8.230 nan 0.000 0.423 18 P HA -0.045 nan 4.420 nan 0.000 0.260 18 P C 0.431 177.727 177.300 -0.006 0.000 1.172 18 P CA 0.448 63.547 63.100 -0.002 0.000 0.760 18 P CB 0.431 32.132 31.700 0.001 0.000 0.773 19 G N 3.590 112.385 108.800 -0.008 0.000 2.334 19 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.279 19 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.279 19 G C -0.191 174.703 174.900 -0.010 0.000 0.918 19 G CA -0.004 45.090 45.100 -0.009 0.000 1.314 19 G HN 0.618 nan 8.290 nan 0.000 0.463 20 I N 0.396 120.960 120.570 -0.010 0.000 2.686 20 I HA 0.596 4.766 4.170 -0.001 0.000 0.295 20 I C 0.615 176.726 176.117 -0.010 0.000 1.114 20 I CA -0.706 60.588 61.300 -0.010 0.000 1.038 20 I CB 1.918 39.913 38.000 -0.010 0.000 1.238 20 I HN 0.446 nan 8.210 nan 0.000 0.420 21 S N 4.619 120.312 115.700 -0.010 0.000 2.603 21 S HA 0.156 4.625 4.470 -0.001 0.000 0.268 21 S C 0.546 175.142 174.600 -0.007 0.000 1.317 21 S CA -0.273 57.921 58.200 -0.009 0.000 1.012 21 S CB 1.767 64.961 63.200 -0.010 0.000 0.926 21 S HN 0.753 nan 8.310 nan 0.000 0.539 22 Q N 1.505 121.302 119.800 -0.005 0.000 2.172 22 Q HA 0.003 4.342 4.340 -0.001 0.000 0.200 22 Q C 1.853 177.852 176.000 -0.002 0.000 0.964 22 Q CA 2.127 57.928 55.803 -0.003 0.000 0.855 22 Q CB -1.190 27.546 28.738 -0.002 0.000 0.918 22 Q HN 0.913 nan 8.270 nan 0.000 0.444 23 T N 0.471 115.022 114.554 -0.004 0.000 2.684 23 T HA -0.169 4.181 4.350 -0.001 0.000 0.267 23 T C 1.799 176.496 174.700 -0.004 0.000 1.036 23 T CA 2.155 64.252 62.100 -0.004 0.000 1.148 23 T CB -0.701 68.164 68.868 -0.005 0.000 0.863 23 T HN 0.370 nan 8.240 nan 0.000 0.436 24 V N 0.649 120.559 119.914 -0.008 0.000 2.295 24 V HA -0.117 4.002 4.120 -0.001 0.000 0.246 24 V C 2.305 178.395 176.094 -0.007 0.000 1.049 24 V CA 1.355 63.647 62.300 -0.012 0.000 1.024 24 V CB -1.232 30.579 31.823 -0.020 0.000 0.648 24 V HN 0.482 nan 8.190 nan 0.000 0.447 25 I N 1.388 121.956 120.570 -0.003 0.000 2.145 25 I HA -0.322 3.848 4.170 -0.001 0.000 0.244 25 I C 2.579 178.704 176.117 0.014 0.000 1.075 25 I CA 2.576 63.879 61.300 0.005 0.000 1.332 25 I CB -0.775 37.230 38.000 0.007 0.000 1.033 25 I HN 0.418 nan 8.210 nan 0.000 0.410 26 N N 1.178 119.885 118.700 0.011 0.000 2.013 26 N HA -0.177 4.563 4.740 -0.001 0.000 0.195 26 N C 1.665 177.188 175.510 0.021 0.000 1.051 26 N CA 1.344 54.403 53.050 0.015 0.000 0.851 26 N CB -0.299 38.193 38.487 0.009 0.000 1.044 26 N HN 0.272 nan 8.380 nan 0.000 0.422 27 K N 0.427 120.836 120.400 0.014 0.000 2.173 27 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 27 K C 1.917 178.536 176.600 0.031 0.000 1.046 27 K CA 0.871 57.168 56.287 0.017 0.000 0.929 27 K CB -0.348 32.153 32.500 0.003 0.000 0.720 27 K HN 0.222 nan 8.250 nan 0.000 0.453 28 L N 0.543 121.781 121.223 0.025 0.000 2.027 28 L HA -0.150 4.190 4.340 -0.001 0.000 0.206 28 L C 2.358 179.304 176.870 0.126 0.000 1.074 28 L CA 1.095 55.961 54.840 0.044 0.000 0.745 28 L CB -0.316 41.750 42.059 0.012 0.000 0.898 28 L HN 0.145 nan 8.230 nan 0.000 0.433 29 I N -0.744 119.878 120.570 0.085 0.000 2.315 29 I HA -0.204 3.966 4.170 -0.001 0.000 0.248 29 I C 2.538 178.699 176.117 0.073 0.000 1.117 29 I CA 0.782 62.131 61.300 0.082 0.000 1.404 29 I CB -0.319 37.711 38.000 0.050 0.000 1.071 29 I HN 0.275 nan 8.210 nan 0.000 0.419 30 E N 1.385 121.623 120.200 0.063 0.000 2.038 30 E HA -0.235 4.114 4.350 -0.001 0.000 0.195 30 E C 2.371 179.013 176.600 0.070 0.000 1.000 30 E CA 1.607 58.037 56.400 0.051 0.000 0.803 30 E CB -0.433 29.291 29.700 0.039 0.000 0.750 30 E HN 0.482 nan 8.360 nan 0.000 0.448 31 A N 0.123 123.013 122.820 0.117 0.000 2.139 31 A HA -0.069 4.250 4.320 -0.001 0.000 0.221 31 A C 1.853 179.521 177.584 0.139 0.000 1.159 31 A CA 2.069 54.211 52.037 0.176 0.000 0.662 31 A CB -0.489 18.686 19.000 0.292 0.000 0.796 31 A HN 0.431 nan 8.150 nan 0.000 0.463 32 G N -3.835 105.023 108.800 0.097 0.000 2.168 32 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.197 32 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.197 32 G C -0.121 174.694 174.900 -0.141 0.000 0.997 32 G CA 0.024 45.094 45.100 -0.051 0.000 0.658 32 G HN 0.413 nan 8.290 nan 0.000 0.513 33 Y N 2.333 122.635 120.300 0.003 0.000 2.751 33 Y HA 0.520 5.071 4.550 0.001 0.000 0.333 33 Y C 1.698 177.601 175.900 0.005 0.000 1.122 33 Y CA 0.326 58.428 58.100 0.004 0.000 1.367 33 Y CB 0.902 39.365 38.460 0.004 0.000 1.242 33 Y HN 0.127 nan 8.280 nan 0.000 0.505 34 S N 0.463 116.208 115.700 0.075 0.000 2.325 34 S HA -0.075 4.394 4.470 -0.001 0.000 0.214 34 S C 1.008 175.645 174.600 0.061 0.000 1.031 34 S CA 0.757 58.991 58.200 0.056 0.000 0.972 34 S CB -0.256 62.958 63.200 0.022 0.000 0.908 34 S HN 0.636 nan 8.310 nan 0.000 0.453 35 S N 0.970 116.700 115.700 0.049 0.000 2.669 35 S HA 0.424 4.893 4.470 -0.001 0.000 0.270 35 S C 0.861 175.499 174.600 0.063 0.000 1.225 35 S CA -0.656 57.571 58.200 0.045 0.000 0.991 35 S CB 0.438 63.655 63.200 0.028 0.000 0.987 35 S HN 0.276 nan 8.310 nan 0.000 0.552 36 L N 0.776 122.027 121.223 0.047 0.000 2.395 36 L HA 0.006 4.345 4.340 -0.001 0.000 0.218 36 L C 2.683 179.583 176.870 0.050 0.000 1.130 36 L CA 1.071 55.939 54.840 0.047 0.000 0.826 36 L CB -0.509 41.568 42.059 0.030 0.000 0.941 36 L HN 0.920 nan 8.230 nan 0.000 0.451 37 E N -0.973 119.253 120.200 0.044 0.000 2.299 37 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 37 E C 1.532 178.164 176.600 0.054 0.000 0.998 37 E CA 1.215 57.639 56.400 0.039 0.000 0.851 37 E CB -0.175 29.539 29.700 0.024 0.000 0.795 37 E HN 0.283 nan 8.360 nan 0.000 0.492 38 T N 1.759 116.356 114.554 0.071 0.000 2.896 38 T HA 0.042 4.391 4.350 -0.001 0.000 0.263 38 T C 1.942 176.769 174.700 0.213 0.000 1.050 38 T CA 0.651 62.803 62.100 0.085 0.000 1.140 38 T CB -0.090 68.795 68.868 0.027 0.000 0.877 38 T HN 0.090 nan 8.240 nan 0.000 0.457 39 L N 0.865 122.228 121.223 0.234 0.000 2.093 39 L HA -0.023 4.316 4.340 -0.001 0.000 0.208 39 L C 3.075 180.004 176.870 0.098 0.000 1.085 39 L CA 1.017 55.971 54.840 0.190 0.000 0.755 39 L CB -0.740 41.374 42.059 0.091 0.000 0.904 39 L HN 0.237 nan 8.230 nan 0.000 0.435 40 A N 0.520 123.385 122.820 0.075 0.000 1.849 40 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 40 A C 2.050 179.664 177.584 0.050 0.000 1.202 40 A CA 2.221 54.286 52.037 0.048 0.000 0.629 40 A CB -1.134 17.888 19.000 0.037 0.000 0.834 40 A HN 0.309 nan 8.150 nan 0.000 0.447 41 V N -2.651 117.299 119.914 0.058 0.000 3.590 41 V HA 0.446 4.566 4.120 -0.001 0.000 0.272 41 V C 1.017 177.152 176.094 0.070 0.000 1.233 41 V CA -0.018 62.313 62.300 0.052 0.000 1.182 41 V CB -2.320 29.529 31.823 0.042 0.000 0.901 41 V HN 0.643 nan 8.190 nan 0.000 0.485 42 A N 0.321 123.197 122.820 0.094 0.000 2.286 42 A HA 0.680 4.999 4.320 -0.001 0.000 0.286 42 A C 0.338 177.956 177.584 0.056 0.000 1.097 42 A CA 0.093 52.198 52.037 0.114 0.000 0.821 42 A CB 1.044 20.154 19.000 0.184 0.000 1.076 42 A HN 0.467 nan 8.150 nan 0.000 0.490 43 S N 1.025 116.757 115.700 0.053 0.000 2.480 43 S HA 0.473 4.942 4.470 -0.001 0.000 0.286 43 S C -1.745 172.857 174.600 0.004 0.000 1.180 43 S CA -1.553 56.662 58.200 0.026 0.000 1.075 43 S CB 0.812 64.030 63.200 0.030 0.000 0.996 43 S HN 0.404 nan 8.310 nan 0.000 0.487 44 P HA -0.205 nan 4.420 nan 0.000 0.215 44 P C 1.460 178.744 177.300 -0.025 0.000 1.163 44 P CA 1.273 64.357 63.100 -0.026 0.000 0.894 44 P CB 0.088 31.777 31.700 -0.017 0.000 0.791 45 Q N -0.557 119.237 119.800 -0.009 0.000 2.096 45 Q HA -0.230 4.109 4.340 -0.001 0.000 0.204 45 Q C 1.536 177.536 176.000 0.000 0.000 0.982 45 Q CA 2.013 57.813 55.803 -0.004 0.000 0.850 45 Q CB -0.457 28.283 28.738 0.003 0.000 0.901 45 Q HN 0.231 nan 8.270 nan 0.000 0.422 46 D N 0.254 120.663 120.400 0.014 0.000 2.084 46 D HA -0.186 4.453 4.640 -0.001 0.000 0.194 46 D C 1.675 177.990 176.300 0.025 0.000 0.990 46 D CA 0.996 55.020 54.000 0.041 0.000 0.826 46 D CB -0.233 40.613 40.800 0.076 0.000 0.971 46 D HN 0.188 nan 8.370 nan 0.000 0.453 47 L N 0.069 121.264 121.223 -0.048 0.000 2.201 47 L HA -0.036 4.303 4.340 -0.001 0.000 0.212 47 L C 2.013 178.798 176.870 -0.143 0.000 1.105 47 L CA 1.311 56.023 54.840 -0.214 0.000 0.775 47 L CB -0.601 41.233 42.059 -0.374 0.000 0.913 47 L HN -0.043 nan 8.230 nan 0.000 0.440 48 S N -1.419 114.234 115.700 -0.077 0.000 2.357 48 S HA -0.095 4.374 4.470 -0.001 0.000 0.221 48 S C 1.775 176.358 174.600 -0.029 0.000 1.031 48 S CA 1.396 59.564 58.200 -0.053 0.000 0.982 48 S CB -0.278 62.900 63.200 -0.036 0.000 0.853 48 S HN 0.278 nan 8.310 nan 0.000 0.458 49 V N 1.624 121.531 119.914 -0.011 0.000 3.217 49 V HA 0.223 4.343 4.120 -0.001 0.000 0.264 49 V C 1.958 178.062 176.094 0.017 0.000 1.135 49 V CA 1.173 63.476 62.300 0.004 0.000 1.142 49 V CB -0.585 31.245 31.823 0.011 0.000 0.754 49 V HN 0.565 nan 8.190 nan 0.000 0.484 50 A N -0.583 122.252 122.820 0.025 0.000 2.460 50 A HA 0.742 5.061 4.320 -0.001 0.000 0.258 50 A C 1.086 178.701 177.584 0.050 0.000 1.300 50 A CA 0.698 52.773 52.037 0.063 0.000 0.913 50 A CB 0.039 19.127 19.000 0.146 0.000 1.031 50 A HN 0.721 nan 8.150 nan 0.000 0.512 51 A N -2.298 120.527 122.820 0.009 0.000 2.604 51 A HA 0.483 4.803 4.320 -0.001 0.000 0.206 51 A C 1.279 178.855 177.584 -0.013 0.000 1.959 51 A CA 0.725 52.763 52.037 0.001 0.000 1.535 51 A CB -0.936 18.052 19.000 -0.020 0.000 0.924 51 A HN 2.082 nan 8.150 nan 0.000 0.640 52 G N 1.043 109.838 108.800 -0.009 0.000 2.846 52 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.317 52 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.317 52 G C 0.529 175.416 174.900 -0.022 0.000 1.210 52 G CA 0.333 45.426 45.100 -0.012 0.000 0.972 52 G HN 1.703 nan 8.290 nan 0.000 0.567 53 I N 1.712 122.266 120.570 -0.026 0.000 3.494 53 I HA -0.165 4.004 4.170 -0.001 0.000 0.126 53 I C -1.888 174.210 176.117 -0.031 0.000 0.972 53 I CA 0.355 61.634 61.300 -0.035 0.000 2.750 53 I CB -0.511 37.455 38.000 -0.056 0.000 1.121 53 I HN 0.324 nan 8.210 nan 0.000 0.344 54 P HA -0.053 nan 4.420 nan 0.000 0.267 54 P C 0.637 177.922 177.300 -0.024 0.000 1.201 54 P CA -0.356 62.731 63.100 -0.020 0.000 0.775 54 P CB 0.577 32.267 31.700 -0.017 0.000 0.854 55 L N 3.379 124.590 121.223 -0.020 0.000 2.081 55 L HA -0.233 4.107 4.340 -0.001 0.000 0.212 55 L C 2.123 178.980 176.870 -0.022 0.000 1.080 55 L CA 2.568 57.396 54.840 -0.021 0.000 0.754 55 L CB -1.502 40.548 42.059 -0.015 0.000 0.893 55 L HN 0.448 nan 8.230 nan 0.000 0.433 56 S N -2.846 112.843 115.700 -0.018 0.000 2.383 56 S HA -0.175 4.295 4.470 -0.001 0.000 0.227 56 S C 1.841 176.428 174.600 -0.021 0.000 1.026 56 S CA 1.512 59.702 58.200 -0.017 0.000 0.981 56 S CB -1.050 62.142 63.200 -0.013 0.000 0.818 56 S HN 0.527 nan 8.310 nan 0.000 0.472 57 T N 2.429 116.967 114.554 -0.025 0.000 2.857 57 T HA 0.212 4.561 4.350 -0.001 0.000 0.266 57 T C 2.240 176.914 174.700 -0.043 0.000 1.048 57 T CA 1.131 63.212 62.100 -0.030 0.000 1.139 57 T CB -0.756 68.094 68.868 -0.031 0.000 0.874 57 T HN 0.618 nan 8.240 nan 0.000 0.455 58 A N 2.464 125.254 122.820 -0.050 0.000 1.883 58 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 58 A C 2.344 179.891 177.584 -0.062 0.000 1.186 58 A CA 1.849 53.843 52.037 -0.072 0.000 0.624 58 A CB -0.707 18.251 19.000 -0.071 0.000 0.822 58 A HN 0.723 nan 8.150 nan 0.000 0.444 59 Q N -0.565 119.210 119.800 -0.041 0.000 2.230 59 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 59 Q C 1.990 177.976 176.000 -0.024 0.000 0.963 59 Q CA 1.419 57.205 55.803 -0.029 0.000 0.866 59 Q CB -0.374 28.353 28.738 -0.019 0.000 0.931 59 Q HN 0.687 nan 8.270 nan 0.000 0.452 60 K N 1.338 121.724 120.400 -0.024 0.000 2.057 60 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 60 K C 1.994 178.582 176.600 -0.020 0.000 1.049 60 K CA 1.158 57.434 56.287 -0.018 0.000 0.931 60 K CB -0.055 32.434 32.500 -0.017 0.000 0.714 60 K HN 0.245 nan 8.250 nan 0.000 0.440 61 I N 1.022 121.573 120.570 -0.032 0.000 2.179 61 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 61 I C 2.282 178.382 176.117 -0.029 0.000 1.088 61 I CA 1.175 62.453 61.300 -0.035 0.000 1.357 61 I CB -0.229 37.735 38.000 -0.061 0.000 1.051 61 I HN 0.166 nan 8.210 nan 0.000 0.409 62 I N 0.696 121.245 120.570 -0.035 0.000 2.163 62 I HA -0.330 3.839 4.170 -0.001 0.000 0.243 62 I C 2.567 178.681 176.117 -0.005 0.000 1.085 62 I CA 1.572 62.860 61.300 -0.019 0.000 1.347 62 I CB -0.459 37.529 38.000 -0.020 0.000 1.044 62 I HN 0.205 nan 8.210 nan 0.000 0.408 63 K N 0.868 121.265 120.400 -0.006 0.000 1.978 63 K HA -0.227 4.093 4.320 -0.001 0.000 0.214 63 K C 1.961 178.563 176.600 0.003 0.000 1.049 63 K CA 1.882 58.170 56.287 0.001 0.000 0.939 63 K CB -0.318 32.183 32.500 0.001 0.000 0.721 63 K HN 0.391 nan 8.250 nan 0.000 0.441 64 E N 0.478 120.678 120.200 0.000 0.000 2.209 64 E HA -0.193 4.157 4.350 -0.001 0.000 0.196 64 E C 1.983 178.586 176.600 0.005 0.000 0.993 64 E CA 0.868 57.270 56.400 0.002 0.000 0.819 64 E CB -0.146 29.554 29.700 -0.000 0.000 0.745 64 E HN 0.353 nan 8.360 nan 0.000 0.477 65 A N 1.686 124.509 122.820 0.005 0.000 1.933 65 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 65 A C 2.085 179.676 177.584 0.013 0.000 1.175 65 A CA 1.246 53.290 52.037 0.011 0.000 0.628 65 A CB -0.276 18.734 19.000 0.016 0.000 0.814 65 A HN 0.099 nan 8.150 nan 0.000 0.444 66 R N -0.211 120.296 120.500 0.011 0.000 2.057 66 R HA -0.065 4.275 4.340 -0.001 0.000 0.229 66 R C 1.626 177.929 176.300 0.005 0.000 1.136 66 R CA 1.186 57.292 56.100 0.011 0.000 0.952 66 R CB -0.615 29.694 30.300 0.014 0.000 0.848 66 R HN 0.434 nan 8.270 nan 0.000 0.430 67 D N 0.989 121.392 120.400 0.005 0.000 2.244 67 D HA -0.232 4.408 4.640 -0.001 0.000 0.197 67 D C 1.649 177.944 176.300 -0.008 0.000 1.006 67 D CA 1.805 55.805 54.000 0.000 0.000 0.888 67 D CB -0.070 40.732 40.800 0.004 0.000 0.912 67 D HN 0.365 nan 8.370 nan 0.000 0.452 68 A N 0.020 122.837 122.820 -0.004 0.000 1.935 68 A HA 0.044 4.363 4.320 -0.001 0.000 0.214 68 A C 2.377 179.954 177.584 -0.012 0.000 1.178 68 A CA 0.314 52.346 52.037 -0.007 0.000 0.640 68 A CB -0.217 18.784 19.000 0.001 0.000 0.825 68 A HN 0.141 nan 8.150 nan 0.000 0.447 69 L N -0.565 120.655 121.223 -0.006 0.000 2.145 69 L HA 0.062 4.401 4.340 -0.001 0.000 0.201 69 L C 0.368 177.230 176.870 -0.013 0.000 1.075 69 L CA 0.355 55.191 54.840 -0.007 0.000 0.773 69 L CB -0.555 41.506 42.059 0.003 0.000 0.936 69 L HN 0.261 nan 8.230 nan 0.000 0.451 70 D N 0.255 120.649 120.400 -0.010 0.000 2.383 70 D HA 0.226 4.866 4.640 -0.001 0.000 0.248 70 D C 0.009 176.286 176.300 -0.038 0.000 1.170 70 D CA -0.277 53.715 54.000 -0.014 0.000 0.977 70 D CB 1.936 42.737 40.800 0.003 0.000 1.120 70 D HN -0.178 nan 8.370 nan 0.000 0.481 71 I N 1.749 122.289 120.570 -0.051 0.000 2.325 71 I HA 0.143 4.313 4.170 -0.001 0.000 0.291 71 I C 0.292 176.335 176.117 -0.123 0.000 1.019 71 I CA -0.292 60.933 61.300 -0.126 0.000 1.302 71 I CB 0.233 38.139 38.000 -0.156 0.000 1.401 71 I HN 0.096 nan 8.210 nan 0.000 0.485 72 R N 6.340 126.737 120.500 -0.172 0.000 2.750 72 R HA 0.505 4.844 4.340 -0.001 0.000 0.281 72 R C -1.352 174.845 176.300 -0.172 0.000 0.972 72 R CA -0.796 55.268 56.100 -0.060 0.000 0.912 72 R CB 1.113 31.416 30.300 0.004 0.000 1.187 72 R HN 0.159 nan 8.270 nan 0.000 0.464 73 F N 1.961 121.913 119.950 0.003 0.000 2.334 73 F HA 0.407 4.933 4.527 -0.001 0.000 0.367 73 F C 1.079 176.881 175.800 0.004 0.000 1.115 73 F CA -0.590 57.412 58.000 0.003 0.000 1.116 73 F CB 0.905 39.907 39.000 0.003 0.000 1.230 73 F HN 0.157 nan 8.300 nan 0.000 0.484 74 K N 0.537 121.008 120.400 0.118 0.000 2.233 74 K HA 0.332 4.651 4.320 -0.001 0.000 0.239 74 K C 0.333 176.991 176.600 0.097 0.000 1.064 74 K CA -0.448 55.888 56.287 0.081 0.000 0.884 74 K CB 0.446 32.971 32.500 0.042 0.000 1.166 74 K HN 0.505 nan 8.250 nan 0.000 0.512 75 T N -1.183 113.409 114.554 0.064 0.000 2.912 75 T HA 0.380 4.729 4.350 -0.001 0.000 0.288 75 T C 0.818 175.543 174.700 0.042 0.000 1.030 75 T CA -0.314 61.819 62.100 0.054 0.000 1.020 75 T CB 1.498 70.390 68.868 0.039 0.000 1.056 75 T HN 0.523 nan 8.240 nan 0.000 0.480 76 A N 3.825 126.667 122.820 0.038 0.000 2.084 76 A HA 0.006 4.325 4.320 -0.001 0.000 0.221 76 A C 2.085 179.684 177.584 0.024 0.000 1.161 76 A CA 1.439 53.494 52.037 0.030 0.000 0.653 76 A CB -0.853 18.163 19.000 0.026 0.000 0.802 76 A HN 0.830 nan 8.150 nan 0.000 0.457 77 L N -0.578 120.658 121.223 0.022 0.000 1.961 77 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 77 L C 2.577 179.457 176.870 0.018 0.000 1.075 77 L CA 1.983 56.834 54.840 0.018 0.000 0.749 77 L CB -0.517 41.552 42.059 0.016 0.000 0.890 77 L HN 0.493 nan 8.230 nan 0.000 0.433 78 E N -0.705 119.507 120.200 0.020 0.000 2.147 78 E HA -0.272 4.077 4.350 -0.001 0.000 0.199 78 E C 2.051 178.662 176.600 0.019 0.000 1.005 78 E CA 1.651 58.062 56.400 0.019 0.000 0.810 78 E CB -0.283 29.430 29.700 0.023 0.000 0.736 78 E HN 0.397 nan 8.360 nan 0.000 0.460 79 V N 1.576 121.503 119.914 0.022 0.000 2.255 79 V HA -0.311 3.808 4.120 -0.001 0.000 0.247 79 V C 2.436 178.541 176.094 0.018 0.000 1.051 79 V CA 2.146 64.459 62.300 0.021 0.000 1.018 79 V CB -0.532 31.305 31.823 0.023 0.000 0.641 79 V HN 0.242 nan 8.190 nan 0.000 0.445 80 K N -0.065 120.345 120.400 0.017 0.000 2.063 80 K HA -0.257 4.063 4.320 -0.001 0.000 0.208 80 K C 2.294 178.901 176.600 0.013 0.000 1.048 80 K CA 1.476 57.772 56.287 0.014 0.000 0.928 80 K CB -0.079 32.429 32.500 0.013 0.000 0.713 80 K HN 0.278 nan 8.250 nan 0.000 0.442 81 K N 1.247 121.654 120.400 0.013 0.000 2.001 81 K HA -0.184 4.135 4.320 -0.001 0.000 0.214 81 K C 2.048 178.655 176.600 0.011 0.000 1.050 81 K CA 1.986 58.279 56.287 0.011 0.000 0.934 81 K CB -0.563 31.943 32.500 0.010 0.000 0.718 81 K HN 0.429 nan 8.250 nan 0.000 0.443 82 E N 0.464 120.673 120.200 0.014 0.000 2.023 82 E HA -0.166 4.184 4.350 -0.001 0.000 0.196 82 E C 2.224 178.834 176.600 0.016 0.000 1.003 82 E CA 0.621 57.030 56.400 0.016 0.000 0.809 82 E CB -0.129 29.584 29.700 0.021 0.000 0.755 82 E HN 0.082 nan 8.360 nan 0.000 0.449 83 R N 0.879 121.390 120.500 0.017 0.000 2.159 83 R HA -0.203 4.136 4.340 -0.001 0.000 0.252 83 R C 2.384 178.693 176.300 0.015 0.000 1.144 83 R CA 2.160 58.271 56.100 0.017 0.000 0.961 83 R CB -0.612 29.698 30.300 0.016 0.000 0.877 83 R HN 0.434 nan 8.270 nan 0.000 0.444 84 M N -1.187 118.421 119.600 0.013 0.000 2.561 84 M HA 0.071 4.550 4.480 -0.001 0.000 0.238 84 M C 1.477 177.783 176.300 0.009 0.000 1.131 84 M CA 0.891 56.198 55.300 0.011 0.000 1.046 84 M CB -0.094 32.512 32.600 0.010 0.000 1.532 84 M HN -0.082 nan 8.290 nan 0.000 0.497 85 N N 1.813 120.518 118.700 0.008 0.000 2.143 85 N HA 0.017 4.756 4.740 -0.001 0.000 0.190 85 N C 0.274 175.786 175.510 0.004 0.000 1.058 85 N CA 1.144 54.196 53.050 0.004 0.000 0.860 85 N CB 0.238 38.727 38.487 0.003 0.000 1.044 85 N HN 0.251 nan 8.380 nan 0.000 0.445 86 V N 0.326 120.243 119.914 0.005 0.000 3.134 86 V HA 0.398 4.517 4.120 -0.001 0.000 0.313 86 V C -0.030 176.072 176.094 0.013 0.000 1.069 86 V CA -0.551 61.752 62.300 0.004 0.000 1.048 86 V CB 1.423 33.246 31.823 -0.001 0.000 1.119 86 V HN 0.285 nan 8.190 nan 0.000 0.461 87 K N 1.069 121.479 120.400 0.016 0.000 2.464 87 K HA 0.602 4.921 4.320 -0.001 0.000 0.253 87 K C -1.096 175.522 176.600 0.029 0.000 0.933 87 K CA -0.549 55.752 56.287 0.022 0.000 0.801 87 K CB 1.897 34.410 32.500 0.022 0.000 1.271 87 K HN 0.720 nan 8.250 nan 0.000 0.430 88 K N 2.589 123.009 120.400 0.032 0.000 2.346 88 K HA 0.590 4.909 4.320 -0.001 0.000 0.238 88 K C -0.467 176.155 176.600 0.036 0.000 1.039 88 K CA -1.002 55.308 56.287 0.039 0.000 0.861 88 K CB 1.698 34.224 32.500 0.044 0.000 1.278 88 K HN 0.398 nan 8.250 nan 0.000 0.460 89 I N 0.709 121.303 120.570 0.040 0.000 2.441 89 I HA 0.147 4.317 4.170 -0.001 0.000 0.295 89 I C 0.176 176.310 176.117 0.029 0.000 0.994 89 I CA -0.678 60.644 61.300 0.036 0.000 1.144 89 I CB 1.979 40.005 38.000 0.043 0.000 1.314 89 I HN 0.497 nan 8.210 nan 0.000 0.445 90 S N 2.488 118.199 115.700 0.019 0.000 2.580 90 S HA 0.147 4.616 4.470 -0.001 0.000 0.274 90 S C 1.218 175.815 174.600 -0.005 0.000 1.329 90 S CA -0.185 58.020 58.200 0.007 0.000 1.036 90 S CB 0.915 64.118 63.200 0.006 0.000 0.919 90 S HN 0.792 nan 8.310 nan 0.000 0.515 91 T N 1.215 115.752 114.554 -0.029 0.000 3.067 91 T HA 0.353 4.702 4.350 -0.001 0.000 0.257 91 T C 1.457 176.121 174.700 -0.061 0.000 1.105 91 T CA 0.709 62.769 62.100 -0.068 0.000 1.104 91 T CB -0.210 68.578 68.868 -0.133 0.000 0.925 91 T HN 1.520 nan 8.240 nan 0.000 0.498 92 G N 0.609 109.388 108.800 -0.036 0.000 2.238 92 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.217 92 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.217 92 G C 0.209 175.103 174.900 -0.011 0.000 0.996 92 G CA 0.099 45.189 45.100 -0.018 0.000 0.632 92 G HN 0.952 nan 8.290 nan 0.000 0.503 93 S N 0.439 116.119 115.700 -0.032 0.000 2.433 93 S HA 0.574 5.044 4.470 -0.001 0.000 0.310 93 S C 1.295 175.888 174.600 -0.011 0.000 1.097 93 S CA -0.124 58.072 58.200 -0.006 0.000 1.103 93 S CB 1.454 64.643 63.200 -0.019 0.000 0.992 93 S HN 0.184 nan 8.310 nan 0.000 0.469 94 Q N 3.583 123.389 119.800 0.009 0.000 2.119 94 Q HA -0.049 4.290 4.340 -0.001 0.000 0.201 94 Q C 2.339 178.344 176.000 0.007 0.000 0.972 94 Q CA 1.752 57.559 55.803 0.007 0.000 0.847 94 Q CB -0.763 27.982 28.738 0.013 0.000 0.903 94 Q HN 0.890 nan 8.270 nan 0.000 0.433 95 A N 0.732 123.567 122.820 0.024 0.000 1.877 95 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 95 A C 2.091 179.682 177.584 0.011 0.000 1.186 95 A CA 1.359 53.416 52.037 0.033 0.000 0.620 95 A CB -0.628 18.417 19.000 0.076 0.000 0.822 95 A HN 0.326 nan 8.150 nan 0.000 0.443 96 L N -0.034 121.175 121.223 -0.022 0.000 2.093 96 L HA -0.100 4.240 4.340 -0.001 0.000 0.208 96 L C 1.600 178.437 176.870 -0.055 0.000 1.085 96 L CA 2.192 56.982 54.840 -0.084 0.000 0.755 96 L CB -0.861 41.043 42.059 -0.259 0.000 0.904 96 L HN 0.320 nan 8.230 nan 0.000 0.435 97 D N -0.540 119.835 120.400 -0.041 0.000 2.123 97 D HA -0.159 4.481 4.640 -0.001 0.000 0.196 97 D C 2.121 178.407 176.300 -0.023 0.000 0.992 97 D CA 1.404 55.389 54.000 -0.024 0.000 0.833 97 D CB -0.464 40.328 40.800 -0.014 0.000 0.954 97 D HN 0.460 nan 8.370 nan 0.000 0.455 98 G N 0.599 109.386 108.800 -0.021 0.000 2.433 98 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 98 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 98 G C 1.574 176.448 174.900 -0.042 0.000 1.186 98 G CA 0.617 45.702 45.100 -0.026 0.000 0.779 98 G HN 0.269 nan 8.290 nan 0.000 0.543 99 L N 0.204 121.404 121.223 -0.039 0.000 2.129 99 L HA 0.062 4.402 4.340 -0.001 0.000 0.212 99 L C 2.089 178.909 176.870 -0.083 0.000 1.087 99 L CA 1.304 56.112 54.840 -0.053 0.000 0.757 99 L CB -0.156 41.881 42.059 -0.037 0.000 0.896 99 L HN 0.189 nan 8.230 nan 0.000 0.434 100 L N -0.082 121.100 121.223 -0.068 0.000 2.783 100 L HA 0.315 4.655 4.340 -0.001 0.000 0.236 100 L C 1.154 177.982 176.870 -0.072 0.000 1.225 100 L CA 0.064 54.858 54.840 -0.076 0.000 1.026 100 L CB -0.655 41.389 42.059 -0.025 0.000 1.314 100 L HN 0.288 nan 8.230 nan 0.000 0.489 101 A N 0.391 123.161 122.820 -0.084 0.000 2.462 101 A HA -0.126 4.193 4.320 -0.001 0.000 0.294 101 A C 1.461 179.039 177.584 -0.009 0.000 1.461 101 A CA 1.000 53.003 52.037 -0.057 0.000 0.765 101 A CB -1.611 17.334 19.000 -0.093 0.000 1.071 101 A HN 0.919 nan 8.150 nan 0.000 0.401 102 G N -2.728 106.068 108.800 -0.006 0.000 2.561 102 G HA2 0.489 4.448 3.960 -0.001 0.000 0.203 102 G HA3 0.489 4.448 3.960 -0.001 0.000 0.203 102 G C 0.789 175.696 174.900 0.013 0.000 1.101 102 G CA 0.934 46.040 45.100 0.010 0.000 0.711 102 G HN 3.057 nan 8.290 nan 0.000 0.511 103 G N -0.698 108.114 108.800 0.021 0.000 2.350 103 G HA2 0.491 4.450 3.960 -0.001 0.000 0.276 103 G HA3 0.491 4.450 3.960 -0.001 0.000 0.276 103 G C -1.265 173.668 174.900 0.056 0.000 1.313 103 G CA -0.070 45.048 45.100 0.031 0.000 0.903 103 G HN 0.997 nan 8.290 nan 0.000 0.490 104 I N 1.627 122.241 120.570 0.072 0.000 2.618 104 I HA 0.327 4.497 4.170 -0.001 0.000 0.284 104 I C 0.749 176.907 176.117 0.068 0.000 1.146 104 I CA 0.311 61.664 61.300 0.089 0.000 1.425 104 I CB 1.237 39.302 38.000 0.108 0.000 1.383 104 I HN 0.565 nan 8.210 nan 0.000 0.562 105 E N 4.213 124.452 120.200 0.066 0.000 2.202 105 E HA 0.433 4.782 4.350 -0.001 0.000 0.272 105 E C -0.379 176.240 176.600 0.032 0.000 0.951 105 E CA -0.717 55.713 56.400 0.050 0.000 0.813 105 E CB 1.121 30.855 29.700 0.057 0.000 1.151 105 E HN 0.708 nan 8.360 nan 0.000 0.398 106 T N 1.240 115.809 114.554 0.025 0.000 2.788 106 T HA 0.231 4.580 4.350 -0.001 0.000 0.287 106 T C 0.557 175.260 174.700 0.005 0.000 1.007 106 T CA -0.443 61.670 62.100 0.021 0.000 1.005 106 T CB 0.783 69.667 68.868 0.026 0.000 1.012 106 T HN 0.720 nan 8.240 nan 0.000 0.530 107 R N -1.478 119.027 120.500 0.008 0.000 3.953 107 R HA -0.151 4.188 4.340 -0.001 0.000 0.340 107 R C 0.215 176.501 176.300 -0.023 0.000 1.195 107 R CA 1.370 57.465 56.100 -0.007 0.000 0.929 107 R CB -2.948 27.340 30.300 -0.021 0.000 1.402 107 R HN 1.191 nan 8.270 nan 0.000 0.540 108 T N -2.055 112.490 114.554 -0.016 0.000 2.942 108 T HA 0.536 4.885 4.350 -0.001 0.000 0.327 108 T C -0.591 174.103 174.700 -0.010 0.000 1.360 108 T CA -0.817 61.268 62.100 -0.025 0.000 1.055 108 T CB 2.074 70.919 68.868 -0.038 0.000 1.261 108 T HN 0.234 nan 8.240 nan 0.000 0.485 109 M N 3.829 123.417 119.600 -0.021 0.000 2.080 109 M HA 0.476 4.955 4.480 -0.001 0.000 0.350 109 M C -0.974 175.320 176.300 -0.010 0.000 1.173 109 M CA -0.116 55.177 55.300 -0.012 0.000 1.052 109 M CB 0.719 33.303 32.600 -0.027 0.000 1.577 109 M HN 0.746 nan 8.290 nan 0.000 0.455 110 T N 4.431 118.989 114.554 0.007 0.000 2.794 110 T HA 0.340 4.690 4.350 -0.001 0.000 0.280 110 T C -0.849 173.835 174.700 -0.027 0.000 0.987 110 T CA -0.563 61.513 62.100 -0.040 0.000 0.993 110 T CB 1.265 70.116 68.868 -0.028 0.000 0.939 110 T HN 0.723 nan 8.240 nan 0.000 0.449 111 E N 2.483 122.616 120.200 -0.111 0.000 2.212 111 E HA 0.485 4.834 4.350 -0.001 0.000 0.268 111 E C -1.526 174.982 176.600 -0.155 0.000 0.902 111 E CA -0.759 55.639 56.400 -0.003 0.000 0.779 111 E CB 0.953 30.696 29.700 0.072 0.000 1.172 111 E HN 0.427 nan 8.360 nan 0.000 0.409 112 F N 4.840 124.841 119.950 0.085 0.000 2.445 112 F HA 0.370 4.896 4.527 -0.001 0.000 0.348 112 F C -0.616 175.237 175.800 0.087 0.000 1.125 112 F CA -0.827 57.184 58.000 0.018 0.000 0.983 112 F CB 0.849 39.840 39.000 -0.016 0.000 1.198 112 F HN 0.334 nan 8.300 nan 0.000 0.436 113 F N 0.943 120.981 119.950 0.148 0.000 2.508 113 F HA 1.028 5.554 4.527 -0.001 0.000 0.325 113 F C -0.226 175.644 175.800 0.118 0.000 1.090 113 F CA -1.275 56.794 58.000 0.114 0.000 0.945 113 F CB 1.754 40.792 39.000 0.063 0.000 1.156 113 F HN 0.607 nan 8.300 nan 0.000 0.463 114 G N 2.021 110.923 108.800 0.170 0.000 2.466 114 G HA2 0.345 4.304 3.960 -0.001 0.000 0.291 114 G HA3 0.345 4.304 3.960 -0.001 0.000 0.291 114 G C -1.786 173.200 174.900 0.144 0.000 1.460 114 G CA -1.097 44.052 45.100 0.082 0.000 0.791 114 G HN 0.790 nan 8.290 nan 0.000 0.505 115 E N -0.571 119.702 120.200 0.122 0.000 2.435 115 E HA 0.231 4.580 4.350 -0.001 0.000 0.256 115 E C -0.287 176.413 176.600 0.166 0.000 1.245 115 E CA -0.358 56.133 56.400 0.152 0.000 0.989 115 E CB 0.924 30.701 29.700 0.127 0.000 0.983 115 E HN 0.361 nan 8.360 nan 0.000 0.480 116 F N 0.617 120.602 119.950 0.058 0.000 2.608 116 F HA 0.140 4.666 4.527 -0.001 0.000 0.380 116 F C 1.394 177.217 175.800 0.039 0.000 1.083 116 F CA 1.549 59.581 58.000 0.052 0.000 1.266 116 F CB 0.091 39.118 39.000 0.045 0.000 1.076 116 F HN 0.604 nan 8.300 nan 0.000 0.574 117 G N 2.988 111.327 108.800 -0.767 0.000 2.184 117 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.264 117 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.264 117 G C 1.085 175.850 174.900 -0.225 0.000 0.975 117 G CA 0.780 45.542 45.100 -0.564 0.000 0.642 117 G HN 1.283 nan 8.290 nan 0.000 0.536 118 S N -0.638 114.989 115.700 -0.122 0.000 2.537 118 S HA 0.332 4.801 4.470 -0.001 0.000 0.240 118 S C 2.263 176.861 174.600 -0.004 0.000 0.981 118 S CA 1.581 59.753 58.200 -0.045 0.000 0.948 118 S CB 0.012 63.214 63.200 0.003 0.000 0.759 118 S HN 2.384 nan 8.310 nan 0.000 0.531 119 G N 1.156 109.941 108.800 -0.026 0.000 2.428 119 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.199 119 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.199 119 G C 0.831 175.720 174.900 -0.019 0.000 1.005 119 G CA 0.063 45.189 45.100 0.043 0.000 0.671 119 G HN 0.420 nan 8.290 nan 0.000 0.485 120 K N 0.365 120.751 120.400 -0.023 0.000 2.044 120 K HA -0.228 4.092 4.320 -0.001 0.000 0.224 120 K C 2.544 179.120 176.600 -0.039 0.000 1.056 120 K CA 2.619 58.883 56.287 -0.039 0.000 0.962 120 K CB -0.727 31.800 32.500 0.045 0.000 0.730 120 K HN 0.447 nan 8.250 nan 0.000 0.453 121 T N 1.298 115.868 114.554 0.026 0.000 2.652 121 T HA -0.197 4.153 4.350 -0.001 0.000 0.267 121 T C 1.973 176.823 174.700 0.250 0.000 1.039 121 T CA 1.749 63.938 62.100 0.149 0.000 1.153 121 T CB -0.340 68.627 68.868 0.165 0.000 0.863 121 T HN 0.276 nan 8.240 nan 0.000 0.428 122 Q N 0.473 120.340 119.800 0.110 0.000 2.181 122 Q HA 0.002 4.341 4.340 -0.001 0.000 0.205 122 Q C 2.201 178.235 176.000 0.057 0.000 0.980 122 Q CA 0.887 56.735 55.803 0.076 0.000 0.862 122 Q CB -0.444 28.283 28.738 -0.018 0.000 0.905 122 Q HN 0.266 nan 8.270 nan 0.000 0.429 123 L N -0.497 120.697 121.223 -0.049 0.000 2.109 123 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 123 L C 1.820 178.613 176.870 -0.128 0.000 1.086 123 L CA 1.433 56.163 54.840 -0.185 0.000 0.760 123 L CB -0.488 41.289 42.059 -0.471 0.000 0.910 123 L HN 0.330 nan 8.230 nan 0.000 0.437 124 C N -1.089 118.179 119.300 -0.053 0.000 2.446 124 C HA -0.149 4.310 4.460 -0.001 0.000 0.277 124 C C 2.584 177.634 174.990 0.099 0.000 1.275 124 C CA 0.786 59.813 59.018 0.015 0.000 1.727 124 C CB -1.214 26.556 27.740 0.049 0.000 2.010 124 C HN 0.618 nan 8.230 nan 0.000 0.486 125 H N -0.182 118.975 119.070 0.145 0.000 2.326 125 H HA -0.145 4.411 4.556 -0.001 0.000 0.301 125 H C 2.270 177.624 175.328 0.043 0.000 1.081 125 H CA 1.922 58.022 56.048 0.086 0.000 1.334 125 H CB -0.278 29.454 29.762 -0.051 0.000 1.385 125 H HN 0.319 nan 8.280 nan 0.000 0.504 126 Q N 0.941 120.816 119.800 0.126 0.000 2.112 126 Q HA -0.134 4.206 4.340 -0.001 0.000 0.206 126 Q C 2.087 178.115 176.000 0.047 0.000 0.987 126 Q CA 1.494 57.329 55.803 0.053 0.000 0.858 126 Q CB -0.463 28.274 28.738 -0.002 0.000 0.905 126 Q HN 0.511 nan 8.270 nan 0.000 0.420 127 L N -0.526 120.719 121.223 0.037 0.000 2.141 127 L HA -0.116 4.224 4.340 -0.001 0.000 0.209 127 L C 2.253 179.172 176.870 0.081 0.000 1.094 127 L CA 1.170 56.036 54.840 0.043 0.000 0.763 127 L CB -0.320 41.754 42.059 0.025 0.000 0.908 127 L HN 0.117 nan 8.230 nan 0.000 0.437 128 S N -0.943 114.830 115.700 0.121 0.000 2.447 128 S HA -0.095 4.375 4.470 -0.001 0.000 0.233 128 S C 1.857 176.532 174.600 0.124 0.000 1.006 128 S CA 0.787 59.078 58.200 0.153 0.000 0.957 128 S CB 0.079 63.416 63.200 0.227 0.000 0.773 128 S HN 0.176 nan 8.310 nan 0.000 0.507 129 V N 2.048 122.023 119.914 0.103 0.000 2.581 129 V HA 0.029 4.148 4.120 -0.001 0.000 0.240 129 V C 1.830 177.959 176.094 0.058 0.000 1.054 129 V CA 0.888 63.236 62.300 0.079 0.000 1.076 129 V CB -0.448 31.416 31.823 0.069 0.000 0.748 129 V HN 0.357 nan 8.190 nan 0.000 0.474 130 N N 0.378 119.108 118.700 0.049 0.000 2.364 130 N HA -0.120 4.619 4.740 -0.001 0.000 0.183 130 N C 1.667 177.202 175.510 0.041 0.000 1.022 130 N CA 1.167 54.239 53.050 0.037 0.000 0.883 130 N CB -0.325 38.178 38.487 0.025 0.000 0.965 130 N HN 0.354 nan 8.380 nan 0.000 0.438 131 V N 1.218 121.164 119.914 0.052 0.000 2.759 131 V HA -0.183 3.936 4.120 -0.001 0.000 0.256 131 V C 1.716 177.841 176.094 0.051 0.000 1.080 131 V CA 1.584 63.916 62.300 0.054 0.000 1.101 131 V CB -0.241 31.622 31.823 0.066 0.000 0.698 131 V HN 0.312 nan 8.190 nan 0.000 0.477 132 Q N -0.626 119.205 119.800 0.051 0.000 2.435 132 Q HA 0.061 4.401 4.340 -0.001 0.000 0.207 132 Q C 0.571 176.592 176.000 0.036 0.000 0.956 132 Q CA 0.021 55.852 55.803 0.045 0.000 0.917 132 Q CB 0.100 28.865 28.738 0.045 0.000 0.997 132 Q HN 0.394 nan 8.270 nan 0.000 0.497 133 L N 1.466 122.709 121.223 0.033 0.000 2.456 133 L HA 0.152 4.491 4.340 -0.001 0.000 0.246 133 L C -1.882 175.003 176.870 0.026 0.000 1.238 133 L CA -1.489 53.368 54.840 0.027 0.000 0.826 133 L CB -0.853 41.220 42.059 0.024 0.000 1.150 133 L HN 0.018 nan 8.230 nan 0.000 0.514 134 P HA 0.299 nan 4.420 nan 0.000 0.285 134 P C -2.432 174.880 177.300 0.021 0.000 1.280 134 P CA -1.996 61.117 63.100 0.022 0.000 0.862 134 P CB 0.881 32.593 31.700 0.019 0.000 1.153 135 P HA -0.203 nan 4.420 nan 0.000 0.217 135 P C 1.187 178.498 177.300 0.017 0.000 1.148 135 P CA 1.705 64.817 63.100 0.020 0.000 0.834 135 P CB -0.048 31.663 31.700 0.019 0.000 0.783 136 E N -0.471 119.738 120.200 0.016 0.000 2.153 136 E HA -0.152 4.198 4.350 -0.001 0.000 0.194 136 E C 1.002 177.611 176.600 0.014 0.000 0.988 136 E CA 1.166 57.575 56.400 0.014 0.000 0.811 136 E CB -0.429 29.279 29.700 0.013 0.000 0.746 136 E HN 0.330 nan 8.360 nan 0.000 0.466 137 K N -0.877 119.532 120.400 0.015 0.000 2.593 137 K HA 0.295 4.615 4.320 -0.001 0.000 0.208 137 K C 0.233 176.842 176.600 0.016 0.000 1.051 137 K CA 0.358 56.654 56.287 0.015 0.000 1.111 137 K CB 1.140 33.649 32.500 0.015 0.000 0.849 137 K HN 0.159 nan 8.250 nan 0.000 0.479 138 G N 1.012 109.822 108.800 0.017 0.000 2.182 138 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.248 138 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.248 138 G C 0.232 175.145 174.900 0.022 0.000 1.042 138 G CA -0.033 45.078 45.100 0.018 0.000 0.775 138 G HN 0.525 nan 8.290 nan 0.000 0.501 139 G N -1.746 107.069 108.800 0.024 0.000 3.016 139 G HA2 0.756 4.715 3.960 -0.001 0.000 0.270 139 G HA3 0.756 4.715 3.960 -0.001 0.000 0.270 139 G C 0.371 175.290 174.900 0.030 0.000 1.352 139 G CA -0.749 44.368 45.100 0.029 0.000 1.060 139 G HN 0.693 nan 8.290 nan 0.000 0.538 140 L N -0.298 120.946 121.223 0.034 0.000 3.519 140 L HA 0.226 4.566 4.340 -0.001 0.000 0.323 140 L C 0.825 177.717 176.870 0.037 0.000 1.289 140 L CA -0.263 54.598 54.840 0.035 0.000 1.039 140 L CB 0.763 42.846 42.059 0.039 0.000 1.438 140 L HN 0.522 nan 8.230 nan 0.000 0.619 141 S N 1.286 117.007 115.700 0.036 0.000 3.491 141 S HA -0.152 4.317 4.470 -0.001 0.000 0.371 141 S C 0.540 175.166 174.600 0.043 0.000 0.980 141 S CA 0.804 59.025 58.200 0.036 0.000 1.204 141 S CB -1.032 62.187 63.200 0.030 0.000 0.915 141 S HN 0.762 nan 8.310 nan 0.000 0.482 142 G N -0.173 108.658 108.800 0.051 0.000 2.949 142 G HA2 0.666 4.625 3.960 -0.001 0.000 0.285 142 G HA3 0.666 4.625 3.960 -0.001 0.000 0.285 142 G C -1.128 173.818 174.900 0.077 0.000 1.395 142 G CA -1.048 44.090 45.100 0.063 0.000 0.901 142 G HN 0.261 nan 8.290 nan 0.000 0.519 143 K N -0.545 119.916 120.400 0.102 0.000 2.123 143 K HA 0.727 5.046 4.320 -0.001 0.000 0.248 143 K C -0.090 176.599 176.600 0.147 0.000 0.969 143 K CA -0.454 55.913 56.287 0.134 0.000 0.882 143 K CB 2.145 34.766 32.500 0.202 0.000 1.080 143 K HN 0.610 nan 8.250 nan 0.000 0.441 144 A N 0.960 123.879 122.820 0.165 0.000 2.309 144 A HA 0.766 5.085 4.320 -0.001 0.000 0.317 144 A C -1.060 176.659 177.584 0.224 0.000 1.134 144 A CA -0.696 51.440 52.037 0.165 0.000 0.866 144 A CB 1.216 20.312 19.000 0.160 0.000 1.329 144 A HN 0.361 nan 8.150 nan 0.000 0.477 145 V N 0.117 120.139 119.914 0.181 0.000 2.655 145 V HA 0.310 4.430 4.120 -0.001 0.000 0.301 145 V C -1.555 174.635 176.094 0.160 0.000 1.082 145 V CA -0.284 62.123 62.300 0.178 0.000 0.899 145 V CB 1.273 33.136 31.823 0.067 0.000 1.014 145 V HN 0.812 nan 8.190 nan 0.000 0.429 146 Y N 5.052 125.365 120.300 0.022 0.000 2.341 146 Y HA 0.706 5.255 4.550 -0.001 0.000 0.337 146 Y C -0.175 175.655 175.900 -0.117 0.000 1.014 146 Y CA -0.689 57.406 58.100 -0.008 0.000 1.111 146 Y CB 1.614 40.104 38.460 0.049 0.000 1.194 146 Y HN 0.590 nan 8.280 nan 0.000 0.462 147 I N 6.134 126.573 120.570 -0.218 0.000 2.460 147 I HA 0.112 4.281 4.170 -0.001 0.000 0.277 147 I C -0.649 175.358 176.117 -0.184 0.000 1.057 147 I CA -0.561 60.634 61.300 -0.175 0.000 1.179 147 I CB 0.580 38.511 38.000 -0.115 0.000 1.329 147 I HN 0.587 nan 8.210 nan 0.000 0.478 148 D N 4.559 124.922 120.400 -0.061 0.000 2.346 148 D HA 0.040 4.680 4.640 -0.001 0.000 0.267 148 D C 0.953 177.294 176.300 0.068 0.000 1.320 148 D CA 0.457 54.540 54.000 0.139 0.000 0.951 148 D CB 1.130 42.061 40.800 0.219 0.000 1.079 148 D HN 0.431 nan 8.370 nan 0.000 0.509 149 T N 3.216 117.795 114.554 0.040 0.000 2.901 149 T HA -0.027 4.322 4.350 -0.001 0.000 0.252 149 T C 1.205 175.959 174.700 0.091 0.000 1.035 149 T CA 0.627 62.715 62.100 -0.019 0.000 1.142 149 T CB 0.248 68.990 68.868 -0.211 0.000 0.869 149 T HN 0.441 nan 8.240 nan 0.000 0.442 150 E N 0.248 120.519 120.200 0.118 0.000 2.476 150 E HA 0.358 4.707 4.350 -0.001 0.000 0.196 150 E C 0.607 177.326 176.600 0.198 0.000 1.029 150 E CA -0.206 56.295 56.400 0.169 0.000 0.896 150 E CB 0.636 30.422 29.700 0.144 0.000 1.012 150 E HN 0.445 nan 8.360 nan 0.000 0.475 151 G N 2.383 111.328 108.800 0.241 0.000 2.341 151 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.278 151 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.278 151 G C 0.695 175.777 174.900 0.304 0.000 1.111 151 G CA 0.609 45.878 45.100 0.282 0.000 0.982 151 G HN 0.361 nan 8.290 nan 0.000 0.502 152 T N -2.827 111.955 114.554 0.380 0.000 3.040 152 T HA 0.413 4.762 4.350 -0.001 0.000 0.250 152 T C 0.977 175.938 174.700 0.434 0.000 1.058 152 T CA 0.148 62.471 62.100 0.372 0.000 0.988 152 T CB 0.274 69.365 68.868 0.372 0.000 0.993 152 T HN 0.803 nan 8.240 nan 0.000 0.519 153 F N 3.621 123.787 119.950 0.360 0.000 2.563 153 F HA 0.469 4.995 4.527 -0.001 0.000 0.363 153 F C 0.265 176.146 175.800 0.136 0.000 1.123 153 F CA -0.531 57.602 58.000 0.222 0.000 1.307 153 F CB 0.468 39.552 39.000 0.139 0.000 1.115 153 F HN -0.072 nan 8.300 nan 0.000 0.592 154 R N 7.887 127.984 120.500 -0.671 0.000 2.510 154 R HA 0.024 4.363 4.340 -0.001 0.000 0.294 154 R C 0.567 176.352 176.300 -0.858 0.000 1.056 154 R CA -0.520 55.209 56.100 -0.617 0.000 0.918 154 R CB 0.605 30.576 30.300 -0.550 0.000 1.187 154 R HN 0.990 nan 8.270 nan 0.000 0.437 155 W N 3.121 124.141 121.300 -0.466 0.000 2.402 155 W HA -0.081 4.579 4.660 -0.001 0.000 0.286 155 W C 0.236 176.611 176.519 -0.241 0.000 1.221 155 W CA 0.729 57.895 57.345 -0.298 0.000 1.257 155 W CB -0.234 29.192 29.460 -0.055 0.000 1.120 155 W HN 0.461 nan 8.180 nan 0.000 0.551 156 E N 1.083 120.508 120.200 -1.292 0.000 2.267 156 E HA -0.208 4.141 4.350 -0.001 0.000 0.197 156 E C 2.192 178.468 176.600 -0.540 0.000 0.998 156 E CA 1.653 57.370 56.400 -1.139 0.000 0.830 156 E CB -0.548 28.480 29.700 -1.120 0.000 0.751 156 E HN 0.309 nan 8.360 nan 0.000 0.491 157 R N 0.281 120.461 120.500 -0.534 0.000 2.080 157 R HA 0.005 4.344 4.340 -0.001 0.000 0.222 157 R C 1.860 177.997 176.300 -0.271 0.000 1.107 157 R CA 0.628 56.463 56.100 -0.442 0.000 0.980 157 R CB 0.095 29.976 30.300 -0.699 0.000 0.879 157 R HN 0.120 nan 8.270 nan 0.000 0.439 158 I N 1.716 122.156 120.570 -0.217 0.000 2.226 158 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 158 I C 2.396 178.521 176.117 0.013 0.000 1.100 158 I CA 1.411 62.690 61.300 -0.035 0.000 1.374 158 I CB -1.307 36.734 38.000 0.069 0.000 1.057 158 I HN 0.387 nan 8.210 nan 0.000 0.413 159 E N 1.403 121.629 120.200 0.044 0.000 2.038 159 E HA -0.256 4.094 4.350 -0.001 0.000 0.195 159 E C 1.871 178.479 176.600 0.014 0.000 1.000 159 E CA 1.609 58.058 56.400 0.082 0.000 0.803 159 E CB -0.009 29.803 29.700 0.188 0.000 0.750 159 E HN 0.452 nan 8.360 nan 0.000 0.448 160 N N 0.373 119.046 118.700 -0.045 0.000 2.069 160 N HA -0.173 4.567 4.740 -0.001 0.000 0.191 160 N C 1.973 177.461 175.510 -0.036 0.000 1.031 160 N CA 1.608 54.626 53.050 -0.054 0.000 0.852 160 N CB -0.363 38.064 38.487 -0.099 0.000 1.018 160 N HN 0.315 nan 8.380 nan 0.000 0.423 161 M N 0.526 120.102 119.600 -0.040 0.000 2.229 161 M HA -0.043 4.437 4.480 -0.001 0.000 0.264 161 M C 2.184 178.486 176.300 0.003 0.000 1.063 161 M CA 1.183 56.472 55.300 -0.018 0.000 1.114 161 M CB -0.104 32.489 32.600 -0.012 0.000 1.387 161 M HN 0.162 nan 8.290 nan 0.000 0.420 162 A N 0.133 122.960 122.820 0.013 0.000 1.873 162 A HA -0.175 4.145 4.320 -0.001 0.000 0.215 162 A C 2.077 179.671 177.584 0.016 0.000 1.186 162 A CA 1.724 53.775 52.037 0.023 0.000 0.616 162 A CB -0.548 18.474 19.000 0.036 0.000 0.823 162 A HN 0.377 nan 8.150 nan 0.000 0.442 163 K N -0.307 120.101 120.400 0.013 0.000 2.020 163 K HA -0.185 4.135 4.320 -0.001 0.000 0.212 163 K C 2.184 178.786 176.600 0.004 0.000 1.050 163 K CA 1.480 57.772 56.287 0.009 0.000 0.929 163 K CB -0.367 32.136 32.500 0.005 0.000 0.714 163 K HN 0.396 nan 8.250 nan 0.000 0.443 164 A N 0.713 123.532 122.820 -0.001 0.000 1.948 164 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 164 A C 1.822 179.407 177.584 0.003 0.000 1.177 164 A CA 1.438 53.474 52.037 -0.002 0.000 0.636 164 A CB -0.492 18.504 19.000 -0.007 0.000 0.815 164 A HN 0.340 nan 8.150 nan 0.000 0.449 165 L N -0.343 120.884 121.223 0.006 0.000 2.645 165 L HA 0.215 4.554 4.340 -0.001 0.000 0.234 165 L C 1.355 178.231 176.870 0.010 0.000 1.165 165 L CA 0.176 55.021 54.840 0.009 0.000 0.944 165 L CB -0.506 41.561 42.059 0.013 0.000 1.149 165 L HN 0.516 nan 8.230 nan 0.000 0.446 166 G N 1.343 110.148 108.800 0.009 0.000 2.395 166 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.292 166 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.292 166 G C -0.135 174.772 174.900 0.011 0.000 0.953 166 G CA 0.372 45.477 45.100 0.009 0.000 1.207 166 G HN 0.305 nan 8.290 nan 0.000 0.503 167 L N -0.650 120.581 121.223 0.013 0.000 2.286 167 L HA 0.501 4.840 4.340 -0.001 0.000 0.265 167 L C 0.400 177.279 176.870 0.015 0.000 1.012 167 L CA -1.231 53.618 54.840 0.015 0.000 0.818 167 L CB 1.307 43.378 42.059 0.019 0.000 1.337 167 L HN 0.137 nan 8.230 nan 0.000 0.438 168 D N 1.609 122.016 120.400 0.012 0.000 2.348 168 D HA 0.050 4.690 4.640 -0.001 0.000 0.259 168 D C 1.243 177.551 176.300 0.013 0.000 1.296 168 D CA -0.152 53.853 54.000 0.009 0.000 0.931 168 D CB 0.731 41.533 40.800 0.003 0.000 1.067 168 D HN 0.296 nan 8.370 nan 0.000 0.503 169 I N 3.592 124.172 120.570 0.018 0.000 2.109 169 I HA -0.369 3.800 4.170 -0.001 0.000 0.233 169 I C 1.861 177.987 176.117 0.015 0.000 1.005 169 I CA 1.484 62.801 61.300 0.029 0.000 1.294 169 I CB -1.032 36.989 38.000 0.036 0.000 1.005 169 I HN 0.428 nan 8.210 nan 0.000 0.392 170 D N 0.877 121.273 120.400 -0.007 0.000 2.192 170 D HA -0.223 4.416 4.640 -0.001 0.000 0.189 170 D C 1.871 178.158 176.300 -0.022 0.000 1.007 170 D CA 1.697 55.680 54.000 -0.027 0.000 0.859 170 D CB -0.320 40.459 40.800 -0.035 0.000 0.936 170 D HN 0.318 nan 8.370 nan 0.000 0.447 171 N N -0.500 118.192 118.700 -0.013 0.000 2.084 171 N HA -0.101 4.638 4.740 -0.001 0.000 0.190 171 N C 1.952 177.458 175.510 -0.007 0.000 1.030 171 N CA 0.524 53.566 53.050 -0.014 0.000 0.849 171 N CB -0.564 37.919 38.487 -0.006 0.000 1.012 171 N HN 0.104 nan 8.380 nan 0.000 0.423 172 V N 1.344 121.264 119.914 0.011 0.000 2.407 172 V HA -0.164 3.955 4.120 -0.001 0.000 0.248 172 V C 2.175 178.290 176.094 0.035 0.000 1.055 172 V CA 1.294 63.611 62.300 0.028 0.000 1.049 172 V CB -0.403 31.446 31.823 0.043 0.000 0.662 172 V HN 0.346 nan 8.190 nan 0.000 0.455 173 M N -0.310 119.310 119.600 0.033 0.000 2.476 173 M HA -0.095 4.385 4.480 -0.001 0.000 0.262 173 M C 1.740 178.025 176.300 -0.025 0.000 1.079 173 M CA 1.228 56.553 55.300 0.041 0.000 1.104 173 M CB -0.551 32.071 32.600 0.037 0.000 1.409 173 M HN 0.372 nan 8.290 nan 0.000 0.467 174 N N 0.370 119.038 118.700 -0.053 0.000 2.353 174 N HA -0.012 4.728 4.740 -0.001 0.000 0.185 174 N C 0.785 176.195 175.510 -0.166 0.000 1.098 174 N CA 0.473 53.457 53.050 -0.111 0.000 0.872 174 N CB 0.245 38.678 38.487 -0.089 0.000 0.970 174 N HN 0.138 nan 8.380 nan 0.000 0.467 175 N N -0.145 118.495 118.700 -0.101 0.000 2.270 175 N HA 0.176 4.915 4.740 -0.001 0.000 0.198 175 N C -0.743 174.726 175.510 -0.067 0.000 1.117 175 N CA 0.201 53.194 53.050 -0.094 0.000 0.845 175 N CB 0.771 39.250 38.487 -0.013 0.000 0.980 175 N HN 0.291 nan 8.380 nan 0.000 0.486 176 I N 1.498 122.024 120.570 -0.074 0.000 2.388 176 I HA 0.189 4.358 4.170 -0.001 0.000 0.281 176 I C -0.574 175.527 176.117 -0.025 0.000 1.046 176 I CA -0.773 60.540 61.300 0.022 0.000 1.187 176 I CB 0.136 38.190 38.000 0.090 0.000 1.351 176 I HN -0.139 nan 8.210 nan 0.000 0.472 177 Y N 5.437 125.769 120.300 0.052 0.000 2.526 177 Y HA 0.080 4.630 4.550 -0.001 0.000 0.330 177 Y C -0.012 175.928 175.900 0.067 0.000 1.156 177 Y CA 0.495 58.622 58.100 0.044 0.000 1.419 177 Y CB 0.207 38.680 38.460 0.021 0.000 1.250 177 Y HN 0.449 nan 8.280 nan 0.000 0.540 178 Y N 4.524 124.836 120.300 0.020 0.000 2.524 178 Y HA 0.758 5.308 4.550 -0.001 0.000 0.344 178 Y C -1.153 174.743 175.900 -0.008 0.000 1.012 178 Y CA -1.738 56.310 58.100 -0.086 0.000 1.068 178 Y CB 1.438 39.695 38.460 -0.339 0.000 1.249 178 Y HN 0.601 nan 8.280 nan 0.000 0.468 179 I N 4.340 124.394 120.570 -0.860 0.000 2.771 179 I HA 0.348 4.518 4.170 -0.001 0.000 0.291 179 I C -1.908 173.865 176.117 -0.573 0.000 1.527 179 I CA -0.781 60.213 61.300 -0.509 0.000 1.024 179 I CB 1.257 39.155 38.000 -0.171 0.000 1.388 179 I HN 0.590 nan 8.210 nan 0.000 0.447 180 R N 4.613 124.959 120.500 -0.257 0.000 2.312 180 R HA 0.741 5.080 4.340 -0.001 0.000 0.311 180 R C -0.838 175.475 176.300 0.021 0.000 1.004 180 R CA -0.632 55.416 56.100 -0.087 0.000 0.902 180 R CB 1.675 32.005 30.300 0.051 0.000 1.073 180 R HN 0.632 nan 8.270 nan 0.000 0.457 181 A N 4.641 127.503 122.820 0.070 0.000 2.277 181 A HA 0.311 4.630 4.320 -0.001 0.000 0.318 181 A C 1.355 179.069 177.584 0.216 0.000 1.339 181 A CA -0.643 51.482 52.037 0.146 0.000 0.875 181 A CB 0.046 19.122 19.000 0.127 0.000 1.158 181 A HN 0.892 nan 8.150 nan 0.000 0.514 182 I N 0.237 120.840 120.570 0.055 0.000 2.584 182 I HA 0.114 4.284 4.170 -0.001 0.000 0.255 182 I C 0.420 176.194 176.117 -0.572 0.000 1.145 182 I CA 0.520 61.733 61.300 -0.146 0.000 1.462 182 I CB -0.303 37.575 38.000 -0.204 0.000 1.102 182 I HN 0.591 nan 8.210 nan 0.000 0.433 183 N N 0.321 118.732 118.700 -0.480 0.000 2.761 183 N HA 0.201 4.940 4.740 -0.001 0.000 0.283 183 N C 0.717 176.104 175.510 -0.205 0.000 1.377 183 N CA 0.001 52.706 53.050 -0.575 0.000 0.791 183 N CB 0.305 38.523 38.487 -0.449 0.000 1.540 183 N HN 0.054 nan 8.380 nan 0.000 0.539 184 T N -3.242 111.140 114.554 -0.287 0.000 2.708 184 T HA -0.161 4.188 4.350 -0.001 0.000 0.266 184 T C 0.839 175.409 174.700 -0.217 0.000 1.037 184 T CA 1.583 63.427 62.100 -0.427 0.000 1.146 184 T CB -0.618 67.820 68.868 -0.717 0.000 0.865 184 T HN 0.386 nan 8.240 nan 0.000 0.435 185 D N 1.041 121.380 120.400 -0.102 0.000 2.116 185 D HA -0.145 4.495 4.640 -0.001 0.000 0.193 185 D C 2.113 178.482 176.300 0.115 0.000 0.998 185 D CA 1.570 55.586 54.000 0.026 0.000 0.836 185 D CB -0.632 40.213 40.800 0.075 0.000 0.951 185 D HN 0.664 nan 8.370 nan 0.000 0.449 186 H N 0.013 119.046 119.070 -0.062 0.000 2.423 186 H HA -0.068 4.487 4.556 -0.001 0.000 0.297 186 H C 2.202 177.530 175.328 -0.001 0.000 1.075 186 H CA 0.798 56.830 56.048 -0.027 0.000 1.342 186 H CB 0.258 30.003 29.762 -0.028 0.000 1.395 186 H HN 0.220 nan 8.280 nan 0.000 0.530 187 Q N 0.564 120.432 119.800 0.112 0.000 2.050 187 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 187 Q C 2.281 178.365 176.000 0.141 0.000 0.980 187 Q CA 1.059 56.916 55.803 0.091 0.000 0.840 187 Q CB 0.221 28.947 28.738 -0.021 0.000 0.898 187 Q HN 0.350 nan 8.270 nan 0.000 0.424 188 I N 0.669 121.251 120.570 0.020 0.000 2.163 188 I HA -0.265 3.904 4.170 -0.001 0.000 0.243 188 I C 2.375 178.577 176.117 0.143 0.000 1.085 188 I CA 1.523 62.893 61.300 0.117 0.000 1.347 188 I CB -1.666 36.373 38.000 0.065 0.000 1.044 188 I HN 0.271 nan 8.210 nan 0.000 0.408 189 A N 1.272 124.135 122.820 0.072 0.000 1.855 189 A HA -0.147 4.173 4.320 -0.001 0.000 0.215 189 A C 2.383 179.975 177.584 0.014 0.000 1.191 189 A CA 1.297 53.349 52.037 0.025 0.000 0.613 189 A CB -0.885 18.094 19.000 -0.035 0.000 0.829 189 A HN 0.341 nan 8.150 nan 0.000 0.442 190 I N -0.205 120.372 120.570 0.012 0.000 2.145 190 I HA -0.292 3.878 4.170 -0.001 0.000 0.244 190 I C 2.358 178.478 176.117 0.005 0.000 1.075 190 I CA 1.503 62.800 61.300 -0.005 0.000 1.332 190 I CB -0.441 37.563 38.000 0.007 0.000 1.033 190 I HN 0.168 nan 8.210 nan 0.000 0.410 191 V N 0.616 120.566 119.914 0.061 0.000 2.343 191 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 191 V C 2.105 178.205 176.094 0.010 0.000 1.051 191 V CA 2.047 64.369 62.300 0.037 0.000 1.036 191 V CB -0.681 31.198 31.823 0.093 0.000 0.654 191 V HN 0.402 nan 8.190 nan 0.000 0.451 192 D N 0.346 120.770 120.400 0.039 0.000 2.133 192 D HA -0.165 4.474 4.640 -0.001 0.000 0.195 192 D C 1.505 177.795 176.300 -0.018 0.000 0.997 192 D CA 1.462 55.473 54.000 0.020 0.000 0.840 192 D CB -0.335 40.481 40.800 0.027 0.000 0.947 192 D HN 0.445 nan 8.370 nan 0.000 0.452 193 D N -0.288 120.092 120.400 -0.033 0.000 2.324 193 D HA -0.007 4.632 4.640 -0.001 0.000 0.235 193 D C 1.663 177.905 176.300 -0.097 0.000 1.095 193 D CA -0.098 53.867 54.000 -0.059 0.000 0.871 193 D CB 0.263 41.029 40.800 -0.057 0.000 0.906 193 D HN 0.110 nan 8.370 nan 0.000 0.522 194 L N 0.459 121.615 121.223 -0.111 0.000 2.162 194 L HA -0.026 4.313 4.340 -0.001 0.000 0.205 194 L C 2.226 178.944 176.870 -0.254 0.000 1.086 194 L CA 1.314 56.050 54.840 -0.174 0.000 0.778 194 L CB -0.507 41.456 42.059 -0.160 0.000 0.928 194 L HN -0.010 nan 8.230 nan 0.000 0.446 195 Q N -0.566 119.102 119.800 -0.219 0.000 2.077 195 Q HA -0.270 4.069 4.340 -0.001 0.000 0.206 195 Q C 2.005 177.893 176.000 -0.188 0.000 0.989 195 Q CA 2.020 57.669 55.803 -0.256 0.000 0.853 195 Q CB -0.079 28.625 28.738 -0.056 0.000 0.907 195 Q HN 0.436 nan 8.270 nan 0.000 0.418 196 E N 0.565 120.695 120.200 -0.116 0.000 2.046 196 E HA -0.149 4.200 4.350 -0.001 0.000 0.190 196 E C 1.748 178.277 176.600 -0.119 0.000 0.982 196 E CA 0.541 56.892 56.400 -0.081 0.000 0.800 196 E CB -0.257 29.407 29.700 -0.059 0.000 0.756 196 E HN 0.147 nan 8.360 nan 0.000 0.449 197 L N 0.218 121.341 121.223 -0.166 0.000 2.012 197 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 197 L C 2.044 178.769 176.870 -0.242 0.000 1.073 197 L CA 1.487 56.194 54.840 -0.222 0.000 0.748 197 L CB -0.371 41.525 42.059 -0.271 0.000 0.891 197 L HN 0.033 nan 8.230 nan 0.000 0.431 198 V N -1.336 118.418 119.914 -0.268 0.000 2.548 198 V HA -0.204 3.915 4.120 -0.001 0.000 0.249 198 V C 2.540 178.576 176.094 -0.096 0.000 1.055 198 V CA 1.615 63.775 62.300 -0.234 0.000 1.065 198 V CB -0.330 31.248 31.823 -0.408 0.000 0.681 198 V HN 0.474 nan 8.190 nan 0.000 0.462 199 S N -0.459 115.202 115.700 -0.065 0.000 2.368 199 S HA -0.198 4.271 4.470 -0.001 0.000 0.225 199 S C 2.135 176.742 174.600 0.011 0.000 1.030 199 S CA 1.378 59.602 58.200 0.040 0.000 0.999 199 S CB -0.265 62.967 63.200 0.054 0.000 0.844 199 S HN 0.407 nan 8.310 nan 0.000 0.459 200 K N 1.352 121.735 120.400 -0.028 0.000 2.062 200 K HA -0.024 4.296 4.320 -0.001 0.000 0.205 200 K C -0.039 176.557 176.600 -0.007 0.000 1.051 200 K CA 1.212 57.489 56.287 -0.018 0.000 0.941 200 K CB -0.328 32.151 32.500 -0.034 0.000 0.719 200 K HN 0.213 nan 8.250 nan 0.000 0.440 201 D N 0.047 120.425 120.400 -0.037 0.000 2.438 201 D HA 0.247 4.887 4.640 -0.001 0.000 0.257 201 D C -2.293 174.010 176.300 0.006 0.000 1.148 201 D CA -2.273 51.729 54.000 0.004 0.000 0.902 201 D CB 1.544 42.358 40.800 0.023 0.000 1.062 201 D HN -0.107 nan 8.370 nan 0.000 0.518 202 P HA -0.048 nan 4.420 nan 0.000 0.239 202 P C 0.966 178.301 177.300 0.058 0.000 1.184 202 P CA 0.555 63.687 63.100 0.052 0.000 0.760 202 P CB 0.199 31.934 31.700 0.058 0.000 0.884 203 S N -1.560 114.182 115.700 0.069 0.000 2.603 203 S HA 0.048 4.517 4.470 -0.001 0.000 0.220 203 S C 0.801 175.456 174.600 0.091 0.000 0.967 203 S CA -0.064 58.184 58.200 0.080 0.000 0.920 203 S CB -0.921 62.332 63.200 0.090 0.000 0.773 203 S HN 0.052 nan 8.310 nan 0.000 0.529 204 I N 2.082 122.700 120.570 0.079 0.000 2.471 204 I HA 0.231 4.401 4.170 -0.001 0.000 0.286 204 I C 0.809 176.957 176.117 0.052 0.000 1.079 204 I CA -0.226 61.116 61.300 0.071 0.000 1.398 204 I CB 0.802 38.799 38.000 -0.006 0.000 1.403 204 I HN 0.091 nan 8.210 nan 0.000 0.530 205 K N 5.651 126.088 120.400 0.062 0.000 2.520 205 K HA 0.368 4.687 4.320 -0.001 0.000 0.206 205 K C -0.927 175.704 176.600 0.051 0.000 1.122 205 K CA -0.217 56.103 56.287 0.055 0.000 1.045 205 K CB 0.927 33.462 32.500 0.057 0.000 0.932 205 K HN 0.394 nan 8.250 nan 0.000 0.571 206 L N 1.395 122.651 121.223 0.055 0.000 2.505 206 L HA 0.502 4.842 4.340 -0.001 0.000 0.266 206 L C -1.756 175.142 176.870 0.046 0.000 0.954 206 L CA -0.524 54.349 54.840 0.055 0.000 0.852 206 L CB 1.459 43.562 42.059 0.073 0.000 1.282 206 L HN -0.140 nan 8.230 nan 0.000 0.403 207 I N 5.911 126.494 120.570 0.021 0.000 2.406 207 I HA 0.512 4.682 4.170 -0.001 0.000 0.290 207 I C -0.640 175.468 176.117 -0.016 0.000 0.999 207 I CA -0.690 60.608 61.300 -0.004 0.000 1.124 207 I CB 1.856 39.834 38.000 -0.036 0.000 1.289 207 I HN 0.279 nan 8.210 nan 0.000 0.441 208 V N 7.132 127.019 119.914 -0.044 0.000 2.487 208 V HA 0.441 4.560 4.120 -0.001 0.000 0.298 208 V C -0.188 175.755 176.094 -0.251 0.000 1.028 208 V CA -0.638 61.584 62.300 -0.130 0.000 0.860 208 V CB 2.605 34.343 31.823 -0.143 0.000 0.991 208 V HN 0.431 nan 8.190 nan 0.000 0.427 209 V N 4.019 123.816 119.914 -0.196 0.000 2.325 209 V HA 0.326 4.445 4.120 -0.001 0.000 0.280 209 V C -0.385 175.611 176.094 -0.163 0.000 1.016 209 V CA -0.612 61.585 62.300 -0.171 0.000 0.818 209 V CB 1.578 33.367 31.823 -0.056 0.000 1.019 209 V HN 0.932 nan 8.190 nan 0.000 0.434 210 D N 2.829 123.077 120.400 -0.254 0.000 2.277 210 D HA 0.418 5.057 4.640 -0.001 0.000 0.249 210 D C 0.424 176.707 176.300 -0.029 0.000 1.134 210 D CA 0.467 54.392 54.000 -0.126 0.000 0.863 210 D CB 0.778 41.507 40.800 -0.118 0.000 1.143 210 D HN 0.653 nan 8.370 nan 0.000 0.458 211 S N 1.621 117.339 115.700 0.031 0.000 3.667 211 S HA -0.145 4.325 4.470 -0.001 0.000 0.405 211 S C 1.313 175.928 174.600 0.025 0.000 0.913 211 S CA 0.286 58.514 58.200 0.047 0.000 1.288 211 S CB -1.485 61.741 63.200 0.043 0.000 0.905 211 S HN 0.432 nan 8.310 nan 0.000 0.550 212 V N 0.631 120.591 119.914 0.078 0.000 2.407 212 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 212 V C 2.667 178.919 176.094 0.263 0.000 1.055 212 V CA 2.207 64.604 62.300 0.162 0.000 1.049 212 V CB -1.388 30.544 31.823 0.182 0.000 0.662 212 V HN 0.973 nan 8.190 nan 0.000 0.455 213 T N -2.637 112.036 114.554 0.198 0.000 2.951 213 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 213 T C 2.000 176.850 174.700 0.249 0.000 1.073 213 T CA 1.268 63.511 62.100 0.238 0.000 1.134 213 T CB -0.353 68.593 68.868 0.131 0.000 0.884 213 T HN 0.395 nan 8.240 nan 0.000 0.479 214 S N 1.464 117.236 115.700 0.120 0.000 2.412 214 S HA -0.343 4.127 4.470 -0.001 0.000 0.246 214 S C 2.048 176.710 174.600 0.104 0.000 1.073 214 S CA 2.081 60.316 58.200 0.059 0.000 1.186 214 S CB -0.740 62.426 63.200 -0.057 0.000 1.084 214 S HN 0.744 nan 8.310 nan 0.000 0.434 215 H N -0.402 118.678 119.070 0.015 0.000 2.389 215 H HA 0.061 4.616 4.556 -0.001 0.000 0.299 215 H C 1.979 177.227 175.328 -0.134 0.000 1.081 215 H CA 1.207 57.176 56.048 -0.132 0.000 1.345 215 H CB -0.943 28.649 29.762 -0.283 0.000 1.393 215 H HN 0.549 nan 8.280 nan 0.000 0.520 216 F N 0.760 120.784 119.950 0.123 0.000 2.216 216 F HA -0.113 4.414 4.527 -0.001 0.000 0.300 216 F C 2.605 178.492 175.800 0.146 0.000 1.085 216 F CA 0.948 59.047 58.000 0.165 0.000 1.326 216 F CB -0.008 39.089 39.000 0.161 0.000 1.027 216 F HN -0.010 nan 8.300 nan 0.000 0.497 217 R N -0.187 120.477 120.500 0.273 0.000 2.093 217 R HA 0.028 4.367 4.340 -0.001 0.000 0.224 217 R C 2.447 178.803 176.300 0.093 0.000 1.101 217 R CA 0.965 57.169 56.100 0.174 0.000 0.979 217 R CB -0.576 29.806 30.300 0.137 0.000 0.877 217 R HN 0.218 nan 8.270 nan 0.000 0.441 218 A N 1.037 123.892 122.820 0.060 0.000 1.877 218 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 218 A C 1.835 179.360 177.584 -0.098 0.000 1.186 218 A CA 1.619 53.652 52.037 -0.006 0.000 0.620 218 A CB -0.352 18.650 19.000 0.002 0.000 0.822 218 A HN 0.327 nan 8.150 nan 0.000 0.443 219 E N -1.916 118.152 120.200 -0.219 0.000 2.112 219 E HA -0.075 4.274 4.350 -0.001 0.000 0.190 219 E C -0.304 175.965 176.600 -0.552 0.000 0.979 219 E CA 0.731 56.840 56.400 -0.485 0.000 0.814 219 E CB -0.038 29.189 29.700 -0.787 0.000 0.762 219 E HN 0.752 nan 8.360 nan 0.000 0.460 220 Y N 0.840 121.174 120.300 0.058 0.000 2.726 220 Y HA 0.267 4.816 4.550 -0.001 0.000 0.367 220 Y C -2.281 173.653 175.900 0.057 0.000 1.038 220 Y CA -3.199 54.937 58.100 0.060 0.000 1.174 220 Y CB 0.184 38.697 38.460 0.088 0.000 1.265 220 Y HN -0.010 nan 8.280 nan 0.000 0.622 221 P HA 0.395 nan 4.420 nan 0.000 0.277 221 P C 0.513 177.861 177.300 0.080 0.000 1.240 221 P CA 0.386 63.537 63.100 0.085 0.000 0.798 221 P CB 1.950 33.675 31.700 0.042 0.000 0.979 222 G N 1.993 110.831 108.800 0.064 0.000 2.746 222 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.685 222 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.685 222 G C 0.696 175.627 174.900 0.051 0.000 1.350 222 G CA -0.335 44.795 45.100 0.050 0.000 0.837 222 G HN 0.524 nan 8.290 nan 0.000 0.564 223 R N 0.683 121.205 120.500 0.036 0.000 2.115 223 R HA 0.014 4.353 4.340 -0.001 0.000 0.226 223 R C 2.506 178.823 176.300 0.028 0.000 1.100 223 R CA 1.672 57.789 56.100 0.028 0.000 0.980 223 R CB -0.245 30.067 30.300 0.020 0.000 0.875 223 R HN 0.848 nan 8.270 nan 0.000 0.445 224 E N 0.531 120.750 120.200 0.031 0.000 2.393 224 E HA -0.194 4.156 4.350 -0.001 0.000 0.201 224 E C 0.858 177.481 176.600 0.038 0.000 1.025 224 E CA 1.049 57.467 56.400 0.030 0.000 0.856 224 E CB -0.098 29.621 29.700 0.032 0.000 0.771 224 E HN 0.331 nan 8.360 nan 0.000 0.526 225 N N 0.137 118.869 118.700 0.053 0.000 2.360 225 N HA 0.068 4.808 4.740 -0.001 0.000 0.211 225 N C 1.734 177.269 175.510 0.042 0.000 1.147 225 N CA 0.121 53.212 53.050 0.067 0.000 0.866 225 N CB 0.160 38.739 38.487 0.153 0.000 1.206 225 N HN 0.137 nan 8.380 nan 0.000 0.478 226 L N 1.611 122.860 121.223 0.044 0.000 2.232 226 L HA -0.333 4.007 4.340 -0.001 0.000 0.219 226 L C 1.930 178.798 176.870 -0.003 0.000 1.086 226 L CA 1.883 56.739 54.840 0.028 0.000 0.789 226 L CB -0.228 41.844 42.059 0.020 0.000 0.890 226 L HN 0.110 nan 8.230 nan 0.000 0.441 227 A N -0.073 122.737 122.820 -0.016 0.000 1.836 227 A HA -0.220 4.099 4.320 -0.001 0.000 0.212 227 A C 2.114 179.657 177.584 -0.068 0.000 1.243 227 A CA 2.404 54.418 52.037 -0.038 0.000 0.620 227 A CB -1.468 17.510 19.000 -0.036 0.000 0.889 227 A HN 0.634 nan 8.150 nan 0.000 0.463 228 V N -0.941 118.917 119.914 -0.094 0.000 3.099 228 V HA -0.217 3.902 4.120 -0.001 0.000 0.269 228 V C 2.027 178.003 176.094 -0.198 0.000 1.150 228 V CA 2.446 64.653 62.300 -0.155 0.000 1.165 228 V CB -1.170 30.532 31.823 -0.203 0.000 0.756 228 V HN 0.587 nan 8.190 nan 0.000 0.527 229 R N -0.550 119.879 120.500 -0.118 0.000 2.054 229 R HA -0.052 4.287 4.340 -0.001 0.000 0.223 229 R C 2.540 178.765 176.300 -0.124 0.000 1.176 229 R CA 1.485 57.557 56.100 -0.047 0.000 0.934 229 R CB -0.483 29.863 30.300 0.075 0.000 0.828 229 R HN 0.510 nan 8.270 nan 0.000 0.441 230 Q N 0.335 120.077 119.800 -0.097 0.000 2.268 230 Q HA -0.247 4.092 4.340 -0.001 0.000 0.210 230 Q C 2.012 177.921 176.000 -0.152 0.000 0.988 230 Q CA 1.446 57.177 55.803 -0.120 0.000 0.883 230 Q CB -0.036 28.660 28.738 -0.069 0.000 0.911 230 Q HN 0.380 nan 8.270 nan 0.000 0.430 231 Q N 1.100 120.815 119.800 -0.141 0.000 1.941 231 Q HA -0.136 4.203 4.340 -0.001 0.000 0.201 231 Q C 1.831 177.733 176.000 -0.164 0.000 0.982 231 Q CA 1.513 57.231 55.803 -0.142 0.000 0.839 231 Q CB -0.057 28.608 28.738 -0.123 0.000 0.904 231 Q HN 0.279 nan 8.270 nan 0.000 0.427 232 K N 0.310 120.611 120.400 -0.164 0.000 2.103 232 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 232 K C 2.084 178.521 176.600 -0.272 0.000 1.048 232 K CA 1.010 57.232 56.287 -0.109 0.000 0.930 232 K CB -0.231 32.293 32.500 0.038 0.000 0.716 232 K HN 0.113 nan 8.250 nan 0.000 0.444 233 L N 1.572 122.466 121.223 -0.548 0.000 2.275 233 L HA -0.110 4.230 4.340 -0.001 0.000 0.215 233 L C 1.111 177.792 176.870 -0.316 0.000 1.119 233 L CA 1.682 56.042 54.840 -0.800 0.000 0.790 233 L CB -0.418 41.206 42.059 -0.726 0.000 0.919 233 L HN 0.165 nan 8.230 nan 0.000 0.443 234 N N -1.170 117.404 118.700 -0.210 0.000 2.395 234 N HA -0.116 4.623 4.740 -0.001 0.000 0.175 234 N C 1.617 177.025 175.510 -0.171 0.000 1.029 234 N CA 0.347 53.313 53.050 -0.140 0.000 0.897 234 N CB 0.128 38.513 38.487 -0.170 0.000 0.991 234 N HN 0.313 nan 8.380 nan 0.000 0.441 235 K N 0.975 121.284 120.400 -0.152 0.000 2.103 235 K HA -0.165 4.154 4.320 -0.001 0.000 0.204 235 K C 1.861 178.510 176.600 0.082 0.000 1.052 235 K CA 1.052 57.288 56.287 -0.086 0.000 0.945 235 K CB -0.088 32.390 32.500 -0.038 0.000 0.722 235 K HN 0.319 nan 8.250 nan 0.000 0.443 236 H N 0.829 119.886 119.070 -0.022 0.000 2.270 236 H HA -0.102 4.454 4.556 -0.001 0.000 0.299 236 H C 2.183 177.552 175.328 0.069 0.000 1.077 236 H CA 1.826 57.908 56.048 0.057 0.000 1.294 236 H CB -0.003 29.803 29.762 0.073 0.000 1.371 236 H HN 0.140 nan 8.280 nan 0.000 0.491 237 L N 0.009 121.269 121.223 0.062 0.000 2.081 237 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 237 L C 2.581 179.505 176.870 0.090 0.000 1.080 237 L CA 1.361 56.219 54.840 0.029 0.000 0.754 237 L CB -0.614 41.494 42.059 0.082 0.000 0.893 237 L HN 0.370 nan 8.230 nan 0.000 0.433 238 H N -0.831 118.218 119.070 -0.034 0.000 2.389 238 H HA -0.166 4.389 4.556 -0.001 0.000 0.299 238 H C 2.298 177.613 175.328 -0.021 0.000 1.081 238 H CA 1.283 57.319 56.048 -0.021 0.000 1.345 238 H CB -0.115 29.643 29.762 -0.006 0.000 1.393 238 H HN 0.323 nan 8.280 nan 0.000 0.520 239 Q N 0.208 120.073 119.800 0.109 0.000 2.096 239 Q HA -0.138 4.202 4.340 -0.001 0.000 0.204 239 Q C 2.045 178.040 176.000 -0.009 0.000 0.982 239 Q CA 1.366 57.199 55.803 0.050 0.000 0.850 239 Q CB -0.115 28.656 28.738 0.054 0.000 0.901 239 Q HN 0.441 nan 8.270 nan 0.000 0.422 240 L N -0.614 120.569 121.223 -0.066 0.000 2.027 240 L HA -0.169 4.170 4.340 -0.001 0.000 0.206 240 L C 2.457 179.297 176.870 -0.050 0.000 1.074 240 L CA 1.504 56.293 54.840 -0.086 0.000 0.745 240 L CB -0.509 41.467 42.059 -0.137 0.000 0.898 240 L HN 0.291 nan 8.230 nan 0.000 0.433 241 T N -0.710 113.810 114.554 -0.057 0.000 2.746 241 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 241 T C 2.000 176.674 174.700 -0.043 0.000 1.039 241 T CA 1.089 63.147 62.100 -0.071 0.000 1.142 241 T CB -0.146 68.633 68.868 -0.148 0.000 0.866 241 T HN 0.261 nan 8.240 nan 0.000 0.444 242 R N 0.313 120.798 120.500 -0.024 0.000 2.091 242 R HA -0.027 4.313 4.340 -0.001 0.000 0.238 242 R C 2.442 178.777 176.300 0.058 0.000 1.136 242 R CA 1.057 57.163 56.100 0.010 0.000 0.959 242 R CB -0.725 29.594 30.300 0.032 0.000 0.856 242 R HN 0.290 nan 8.270 nan 0.000 0.437 243 L N 0.714 121.975 121.223 0.064 0.000 2.046 243 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 243 L C 2.356 179.312 176.870 0.143 0.000 1.077 243 L CA 1.788 56.702 54.840 0.122 0.000 0.747 243 L CB -0.395 41.666 42.059 0.003 0.000 0.896 243 L HN 0.123 nan 8.230 nan 0.000 0.432 244 A N -1.031 121.823 122.820 0.056 0.000 2.015 244 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 244 A C 2.120 179.734 177.584 0.049 0.000 1.163 244 A CA 1.702 53.767 52.037 0.048 0.000 0.646 244 A CB -0.490 18.515 19.000 0.009 0.000 0.806 244 A HN 0.615 nan 8.150 nan 0.000 0.448 245 E N -0.625 119.594 120.200 0.032 0.000 2.112 245 E HA -0.046 4.303 4.350 -0.001 0.000 0.190 245 E C 1.812 178.410 176.600 -0.003 0.000 0.979 245 E CA 1.032 57.434 56.400 0.003 0.000 0.814 245 E CB -0.083 29.606 29.700 -0.019 0.000 0.762 245 E HN 0.391 nan 8.360 nan 0.000 0.460 246 V N 0.160 120.087 119.914 0.021 0.000 2.649 246 V HA -0.155 3.965 4.120 -0.001 0.000 0.248 246 V C 1.076 177.030 176.094 -0.233 0.000 1.054 246 V CA 1.324 63.565 62.300 -0.099 0.000 1.073 246 V CB -0.229 31.526 31.823 -0.113 0.000 0.699 246 V HN 0.265 nan 8.190 nan 0.000 0.463 247 Y N -0.625 119.663 120.300 -0.019 0.000 2.458 247 Y HA 0.319 4.868 4.550 -0.001 0.000 0.256 247 Y C 0.913 176.806 175.900 -0.012 0.000 1.159 247 Y CA -0.427 57.664 58.100 -0.016 0.000 1.261 247 Y CB -0.088 38.361 38.460 -0.018 0.000 1.119 247 Y HN 0.357 nan 8.280 nan 0.000 0.524 248 D N 1.381 121.832 120.400 0.085 0.000 2.737 248 D HA -0.202 4.437 4.640 -0.001 0.000 0.238 248 D C -0.535 175.804 176.300 0.064 0.000 1.157 248 D CA 0.835 54.865 54.000 0.049 0.000 0.694 248 D CB -1.153 39.660 40.800 0.022 0.000 1.021 248 D HN 0.562 nan 8.370 nan 0.000 0.420 249 I N -3.508 117.105 120.570 0.072 0.000 3.042 249 I HA 0.873 5.042 4.170 -0.001 0.000 0.310 249 I C -0.189 175.951 176.117 0.038 0.000 1.117 249 I CA -1.333 60.001 61.300 0.056 0.000 1.003 249 I CB 2.154 40.188 38.000 0.057 0.000 1.228 249 I HN 0.078 nan 8.210 nan 0.000 0.443 250 A N 3.125 125.966 122.820 0.036 0.000 2.310 250 A HA 0.744 5.063 4.320 -0.001 0.000 0.299 250 A C -0.580 177.020 177.584 0.028 0.000 1.147 250 A CA -0.527 51.531 52.037 0.034 0.000 0.818 250 A CB 1.089 20.117 19.000 0.046 0.000 1.096 250 A HN 0.554 nan 8.150 nan 0.000 0.495 251 V N 3.858 123.786 119.914 0.022 0.000 2.487 251 V HA 0.412 4.531 4.120 -0.001 0.000 0.298 251 V C -0.431 175.682 176.094 0.033 0.000 1.028 251 V CA -0.145 62.162 62.300 0.012 0.000 0.860 251 V CB 1.344 33.159 31.823 -0.013 0.000 0.991 251 V HN 0.756 nan 8.190 nan 0.000 0.427 252 I N 6.365 126.960 120.570 0.041 0.000 2.406 252 I HA 0.589 4.758 4.170 -0.001 0.000 0.290 252 I C -0.406 175.746 176.117 0.058 0.000 0.999 252 I CA -0.569 60.784 61.300 0.088 0.000 1.124 252 I CB 1.787 39.860 38.000 0.122 0.000 1.289 252 I HN 0.611 nan 8.210 nan 0.000 0.441 253 I N 2.680 123.308 120.570 0.096 0.000 2.740 253 I HA 0.765 4.935 4.170 -0.001 0.000 0.303 253 I C -0.431 175.774 176.117 0.146 0.000 1.044 253 I CA -0.444 60.902 61.300 0.076 0.000 1.064 253 I CB 2.453 40.486 38.000 0.055 0.000 1.249 253 I HN 0.519 nan 8.210 nan 0.000 0.433 254 T N 0.679 115.304 114.554 0.118 0.000 2.876 254 T HA 0.530 4.880 4.350 -0.001 0.000 0.289 254 T C -0.798 173.995 174.700 0.155 0.000 1.014 254 T CA -0.715 61.484 62.100 0.165 0.000 0.986 254 T CB 1.621 70.565 68.868 0.126 0.000 1.021 254 T HN 0.740 nan 8.240 nan 0.000 0.458 255 N N 1.478 120.301 118.700 0.205 0.000 2.410 255 N HA 0.246 4.985 4.740 -0.001 0.000 0.287 255 N C -1.259 174.383 175.510 0.220 0.000 1.044 255 N CA -0.503 52.657 53.050 0.184 0.000 0.881 255 N CB 2.339 40.922 38.487 0.161 0.000 1.405 255 N HN 0.818 nan 8.380 nan 0.000 0.490 256 Q N 2.638 122.546 119.800 0.180 0.000 2.296 256 Q HA 0.560 4.899 4.340 -0.001 0.000 0.257 256 Q C -0.932 175.174 176.000 0.176 0.000 0.942 256 Q CA -0.589 55.329 55.803 0.192 0.000 0.939 256 Q CB 0.663 29.514 28.738 0.188 0.000 1.198 256 Q HN 0.501 nan 8.270 nan 0.000 0.429 257 V N 1.181 121.218 119.914 0.205 0.000 2.971 257 V HA 0.567 4.686 4.120 -0.001 0.000 0.309 257 V C -0.555 175.642 176.094 0.171 0.000 1.130 257 V CA -1.085 61.320 62.300 0.174 0.000 0.964 257 V CB 1.998 33.929 31.823 0.180 0.000 1.029 257 V HN 0.834 nan 8.190 nan 0.000 0.427 280 V N 3.645 123.622 119.914 0.104 0.000 2.353 280 V HA 0.205 4.325 4.120 -0.001 0.000 0.264 280 V C -1.546 174.551 176.094 0.004 0.000 1.049 280 V CA -1.010 61.347 62.300 0.096 0.000 0.896 280 V CB 0.802 32.699 31.823 0.123 0.000 1.025 280 V HN 0.194 nan 8.190 nan 0.000 0.475 281 P HA 0.196 nan 4.420 nan 0.000 0.278 281 P C 0.451 177.723 177.300 -0.047 0.000 1.271 281 P CA 1.523 64.601 63.100 -0.037 0.000 0.860 281 P CB 0.157 31.825 31.700 -0.052 0.000 0.864 282 G N -1.305 107.473 108.800 -0.037 0.000 2.555 282 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.686 282 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.686 282 G C -1.103 173.785 174.900 -0.021 0.000 1.275 282 G CA -0.885 44.197 45.100 -0.031 0.000 0.871 282 G HN 0.445 nan 8.290 nan 0.000 0.603 283 I N 0.768 121.327 120.570 -0.018 0.000 2.575 283 I HA 0.466 4.636 4.170 -0.001 0.000 0.285 283 I C 1.156 177.223 176.117 -0.083 0.000 1.085 283 I CA 0.109 61.384 61.300 -0.042 0.000 1.403 283 I CB 0.959 38.927 38.000 -0.052 0.000 1.409 283 I HN 0.470 nan 8.210 nan 0.000 0.557 284 R N 6.468 126.932 120.500 -0.061 0.000 2.439 284 R HA 0.647 4.986 4.340 -0.001 0.000 0.310 284 R C -1.237 175.044 176.300 -0.033 0.000 0.955 284 R CA -0.785 55.321 56.100 0.009 0.000 0.853 284 R CB 1.739 32.096 30.300 0.095 0.000 1.171 284 R HN 0.379 nan 8.270 nan 0.000 0.449 285 I N 2.452 122.899 120.570 -0.205 0.000 2.474 285 I HA 0.252 4.421 4.170 -0.001 0.000 0.294 285 I C -0.046 175.755 176.117 -0.526 0.000 1.005 285 I CA -0.764 60.334 61.300 -0.336 0.000 1.113 285 I CB 2.001 39.646 38.000 -0.591 0.000 1.289 285 I HN 0.583 nan 8.210 nan 0.000 0.436 286 Q N 5.822 125.304 119.800 -0.529 0.000 2.290 286 Q HA 0.620 4.959 4.340 -0.001 0.000 0.259 286 Q C -1.764 174.044 176.000 -0.320 0.000 0.941 286 Q CA -0.502 54.793 55.803 -0.847 0.000 0.912 286 Q CB 1.570 29.948 28.738 -0.599 0.000 1.244 286 Q HN 0.584 nan 8.270 nan 0.000 0.441 287 L N 3.672 124.752 121.223 -0.238 0.000 2.331 287 L HA 0.646 4.985 4.340 -0.001 0.000 0.275 287 L C -0.315 176.536 176.870 -0.032 0.000 1.022 287 L CA -0.748 54.097 54.840 0.008 0.000 0.812 287 L CB 1.718 43.858 42.059 0.134 0.000 1.257 287 L HN 0.693 nan 8.230 nan 0.000 0.435 288 K N 1.740 122.135 120.400 -0.009 0.000 2.495 288 K HA 0.543 4.862 4.320 -0.001 0.000 0.268 288 K C -1.393 175.171 176.600 -0.060 0.000 1.008 288 K CA -1.123 55.148 56.287 -0.027 0.000 0.882 288 K CB 2.631 35.118 32.500 -0.022 0.000 1.443 288 K HN 0.373 nan 8.250 nan 0.000 0.447 289 K N 0.732 121.100 120.400 -0.052 0.000 2.123 289 K HA 0.482 4.801 4.320 -0.001 0.000 0.259 289 K C -0.540 176.014 176.600 -0.076 0.000 0.960 289 K CA -0.489 55.752 56.287 -0.076 0.000 0.872 289 K CB 1.840 34.312 32.500 -0.047 0.000 1.079 289 K HN 0.435 nan 8.250 nan 0.000 0.440 290 S N 0.896 116.535 115.700 -0.101 0.000 2.874 290 S HA 0.380 4.850 4.470 -0.001 0.000 0.318 290 S C -0.864 173.691 174.600 -0.074 0.000 1.109 290 S CA -1.009 57.140 58.200 -0.085 0.000 0.878 290 S CB 0.751 63.886 63.200 -0.108 0.000 1.307 290 S HN 0.440 nan 8.310 nan 0.000 0.592 291 R N 1.662 122.124 120.500 -0.063 0.000 2.474 291 R HA 0.383 4.723 4.340 -0.001 0.000 0.339 291 R C 1.434 177.698 176.300 -0.060 0.000 1.033 291 R CA 0.841 56.910 56.100 -0.052 0.000 0.997 291 R CB -1.087 29.188 30.300 -0.042 0.000 0.963 291 R HN 0.907 nan 8.270 nan 0.000 0.438 292 G N 3.220 111.987 108.800 -0.054 0.000 3.773 292 G HA2 -0.568 3.392 3.960 -0.001 0.000 0.355 292 G HA3 -0.568 3.392 3.960 -0.001 0.000 0.355 292 G C 1.239 176.093 174.900 -0.076 0.000 1.323 292 G CA 1.096 46.162 45.100 -0.056 0.000 1.103 292 G HN 0.639 nan 8.290 nan 0.000 0.716 293 N N 1.683 120.337 118.700 -0.078 0.000 2.331 293 N HA -0.001 4.739 4.740 -0.001 0.000 0.180 293 N C 1.181 176.609 175.510 -0.137 0.000 1.019 293 N CA 1.223 54.218 53.050 -0.091 0.000 0.881 293 N CB -0.033 38.413 38.487 -0.070 0.000 0.972 293 N HN 0.719 nan 8.380 nan 0.000 0.435 294 R N 0.549 120.958 120.500 -0.152 0.000 2.459 294 R HA 0.425 4.764 4.340 -0.001 0.000 0.281 294 R C -0.312 175.798 176.300 -0.318 0.000 1.050 294 R CA -0.474 55.490 56.100 -0.227 0.000 1.055 294 R CB 0.990 31.192 30.300 -0.164 0.000 1.045 294 R HN 0.047 nan 8.270 nan 0.000 0.495 295 R N 1.584 121.745 120.500 -0.566 0.000 2.771 295 R HA 0.495 4.835 4.340 -0.001 0.000 0.274 295 R C -0.555 175.375 176.300 -0.617 0.000 0.987 295 R CA -1.068 54.641 56.100 -0.651 0.000 0.908 295 R CB 1.741 31.486 30.300 -0.924 0.000 1.213 295 R HN 0.461 nan 8.270 nan 0.000 0.468 296 I N 1.231 121.653 120.570 -0.246 0.000 2.441 296 I HA 0.492 4.662 4.170 -0.001 0.000 0.295 296 I C 0.146 176.363 176.117 0.166 0.000 0.994 296 I CA -0.921 60.360 61.300 -0.033 0.000 1.144 296 I CB 1.473 39.457 38.000 -0.026 0.000 1.314 296 I HN 0.592 nan 8.210 nan 0.000 0.445 297 A N 6.832 129.813 122.820 0.268 0.000 2.331 297 A HA 0.851 5.170 4.320 -0.001 0.000 0.320 297 A C -0.237 177.394 177.584 0.078 0.000 1.138 297 A CA -0.662 51.513 52.037 0.230 0.000 0.790 297 A CB 1.223 20.376 19.000 0.255 0.000 1.206 297 A HN 0.784 nan 8.150 nan 0.000 0.470 298 R N 2.079 122.583 120.500 0.006 0.000 2.548 298 R HA 0.529 4.868 4.340 -0.001 0.000 0.280 298 R C -1.999 174.270 176.300 -0.051 0.000 1.061 298 R CA -0.462 55.626 56.100 -0.019 0.000 0.915 298 R CB 1.756 32.050 30.300 -0.011 0.000 1.210 298 R HN 0.467 nan 8.270 nan 0.000 0.442 299 V N 5.794 125.682 119.914 -0.044 0.000 2.415 299 V HA 0.062 4.182 4.120 -0.001 0.000 0.267 299 V C 1.005 177.091 176.094 -0.014 0.000 1.042 299 V CA -0.051 62.218 62.300 -0.052 0.000 1.000 299 V CB 0.940 32.724 31.823 -0.064 0.000 1.015 299 V HN 0.732 nan 8.190 nan 0.000 0.478 300 V N 3.615 123.540 119.914 0.018 0.000 2.365 300 V HA 0.089 4.209 4.120 -0.001 0.000 0.232 300 V C 0.629 176.733 176.094 0.018 0.000 1.065 300 V CA 0.918 63.255 62.300 0.061 0.000 1.054 300 V CB -0.002 31.932 31.823 0.185 0.000 0.685 300 V HN 0.800 nan 8.190 nan 0.000 0.480 301 D N 0.390 120.796 120.400 0.009 0.000 2.217 301 D HA 0.678 5.317 4.640 -0.001 0.000 0.243 301 D C -0.454 175.837 176.300 -0.016 0.000 1.054 301 D CA 0.572 54.561 54.000 -0.019 0.000 0.838 301 D CB 1.661 42.432 40.800 -0.048 0.000 1.162 301 D HN 0.486 nan 8.370 nan 0.000 0.472 302 A N 3.414 126.231 122.820 -0.005 0.000 2.449 302 A HA 0.351 4.671 4.320 -0.001 0.000 0.304 302 A C -2.546 175.062 177.584 0.040 0.000 1.004 302 A CA -0.796 51.254 52.037 0.022 0.000 0.871 302 A CB 0.564 19.555 19.000 -0.014 0.000 1.092 302 A HN 0.269 nan 8.150 nan 0.000 0.364 303 P HA -0.041 nan 4.420 nan 0.000 0.209 303 P C 1.354 178.728 177.300 0.124 0.000 1.203 303 P CA 1.699 64.855 63.100 0.095 0.000 0.916 303 P CB -0.165 31.584 31.700 0.081 0.000 0.763 304 H N -0.502 118.554 119.070 -0.023 0.000 2.561 304 H HA 0.053 4.608 4.556 -0.001 0.000 0.278 304 H C 0.270 175.583 175.328 -0.026 0.000 1.014 304 H CA 0.470 56.504 56.048 -0.022 0.000 1.211 304 H CB -1.249 28.501 29.762 -0.021 0.000 1.365 304 H HN 0.135 nan 8.280 nan 0.000 0.594 305 L N 2.165 123.204 121.223 -0.307 0.000 2.309 305 L HA 0.372 4.712 4.340 -0.001 0.000 0.282 305 L C -2.262 174.519 176.870 -0.149 0.000 1.036 305 L CA -2.142 52.503 54.840 -0.326 0.000 0.806 305 L CB 1.717 43.559 42.059 -0.362 0.000 1.220 305 L HN -0.027 nan 8.230 nan 0.000 0.429 306 P HA 0.119 nan 4.420 nan 0.000 0.276 306 P C -0.578 176.681 177.300 -0.069 0.000 1.243 306 P CA -0.429 62.621 63.100 -0.083 0.000 0.768 306 P CB 0.571 32.222 31.700 -0.082 0.000 0.856 307 E N 1.912 122.083 120.200 -0.049 0.000 2.428 307 E HA 0.434 4.784 4.350 -0.001 0.000 0.257 307 E C 0.830 177.411 176.600 -0.031 0.000 1.197 307 E CA 0.315 56.694 56.400 -0.036 0.000 0.974 307 E CB 0.117 29.803 29.700 -0.023 0.000 0.976 307 E HN 0.692 nan 8.360 nan 0.000 0.463 308 G N 0.504 109.291 108.800 -0.021 0.000 2.428 308 G HA2 0.025 3.984 3.960 -0.001 0.000 0.681 308 G HA3 0.025 3.984 3.960 -0.001 0.000 0.681 308 G C -1.221 173.674 174.900 -0.009 0.000 1.340 308 G CA -0.445 44.646 45.100 -0.015 0.000 0.915 308 G HN 0.562 nan 8.290 nan 0.000 0.645 309 E N -1.179 119.022 120.200 0.001 0.000 2.277 309 E HA 0.796 5.145 4.350 -0.001 0.000 0.266 309 E C -1.091 175.526 176.600 0.029 0.000 0.901 309 E CA -1.230 55.180 56.400 0.016 0.000 0.782 309 E CB 2.977 32.688 29.700 0.018 0.000 1.228 309 E HN 1.121 nan 8.360 nan 0.000 0.424 310 V N 1.952 121.901 119.914 0.059 0.000 2.962 310 V HA 0.504 4.624 4.120 -0.001 0.000 0.313 310 V C -1.061 175.117 176.094 0.140 0.000 1.099 310 V CA -0.805 61.542 62.300 0.079 0.000 0.971 310 V CB 2.135 34.003 31.823 0.075 0.000 1.028 310 V HN 0.643 nan 8.190 nan 0.000 0.430 311 V N 6.200 126.181 119.914 0.110 0.000 2.713 311 V HA 0.850 4.969 4.120 -0.001 0.000 0.307 311 V C -0.642 175.564 176.094 0.186 0.000 1.052 311 V CA -0.080 62.267 62.300 0.078 0.000 0.967 311 V CB 1.587 33.399 31.823 -0.019 0.000 1.019 311 V HN 1.023 nan 8.190 nan 0.000 0.459 312 F N 3.192 123.133 119.950 -0.014 0.000 2.789 312 F HA 0.973 5.500 4.527 -0.001 0.000 0.319 312 F C -0.605 175.181 175.800 -0.024 0.000 1.168 312 F CA -0.615 57.375 58.000 -0.016 0.000 0.934 312 F CB 1.089 40.081 39.000 -0.013 0.000 1.375 312 F HN 0.733 nan 8.300 nan 0.000 0.480 313 A N 0.846 123.707 122.820 0.068 0.000 2.430 313 A HA 0.859 5.178 4.320 -0.001 0.000 0.300 313 A C -1.822 175.795 177.584 0.055 0.000 1.124 313 A CA -1.016 50.987 52.037 -0.056 0.000 0.766 313 A CB 1.693 20.673 19.000 -0.033 0.000 1.328 313 A HN 0.830 nan 8.150 nan 0.000 0.424 314 L N 2.114 123.321 121.223 -0.027 0.000 2.295 314 L HA 0.487 4.827 4.340 -0.001 0.000 0.281 314 L C 0.662 177.515 176.870 -0.029 0.000 1.018 314 L CA -0.375 54.462 54.840 -0.005 0.000 0.841 314 L CB 1.198 43.232 42.059 -0.041 0.000 1.218 314 L HN 0.976 nan 8.230 nan 0.000 0.424 315 T N -2.047 112.496 114.554 -0.018 0.000 2.819 315 T HA 0.359 4.709 4.350 -0.001 0.000 0.271 315 T C 0.844 175.518 174.700 -0.044 0.000 0.986 315 T CA -0.552 61.530 62.100 -0.030 0.000 0.989 315 T CB 1.343 70.200 68.868 -0.018 0.000 1.396 315 T HN 0.416 nan 8.240 nan 0.000 0.597 316 E N 0.270 120.443 120.200 -0.044 0.000 2.152 316 E HA -0.004 4.345 4.350 -0.001 0.000 0.192 316 E C 1.995 178.564 176.600 -0.053 0.000 0.983 316 E CA 1.053 57.420 56.400 -0.056 0.000 0.818 316 E CB -0.139 29.531 29.700 -0.050 0.000 0.758 316 E HN 0.760 nan 8.360 nan 0.000 0.467 317 E N 0.087 120.266 120.200 -0.035 0.000 2.358 317 E HA 0.155 4.504 4.350 -0.001 0.000 0.195 317 E C 0.980 177.564 176.600 -0.026 0.000 1.010 317 E CA 0.514 56.898 56.400 -0.027 0.000 0.856 317 E CB 0.247 29.938 29.700 -0.014 0.000 0.795 317 E HN 0.214 nan 8.360 nan 0.000 0.504 318 G N 1.263 110.047 108.800 -0.027 0.000 2.306 318 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.262 318 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.262 318 G C -0.985 173.920 174.900 0.007 0.000 1.263 318 G CA -0.845 44.243 45.100 -0.021 0.000 1.088 318 G HN 0.027 nan 8.290 nan 0.000 0.489 319 I N 2.441 123.020 120.570 0.015 0.000 2.671 319 I HA 0.260 4.429 4.170 -0.001 0.000 0.285 319 I C 0.815 176.961 176.117 0.048 0.000 1.148 319 I CA 0.700 62.029 61.300 0.049 0.000 1.386 319 I CB -0.431 37.554 38.000 -0.025 0.000 1.406 319 I HN 0.427 nan 8.210 nan 0.000 0.540 320 R N 3.962 124.518 120.500 0.094 0.000 2.906 320 R HA 0.453 4.793 4.340 -0.001 0.000 0.258 320 R C -0.779 175.588 176.300 0.112 0.000 1.156 320 R CA -0.965 55.177 56.100 0.070 0.000 0.996 320 R CB 0.692 31.014 30.300 0.037 0.000 1.259 320 R HN 0.329 nan 8.270 nan 0.000 0.462 321 D N 0.085 120.531 120.400 0.076 0.000 2.383 321 D HA 0.495 5.135 4.640 -0.001 0.000 0.248 321 D C -0.051 176.279 176.300 0.051 0.000 1.170 321 D CA -0.072 53.976 54.000 0.080 0.000 0.977 321 D CB 0.920 41.752 40.800 0.052 0.000 1.120 321 D HN 0.513 nan 8.370 nan 0.000 0.481 322 A N 0.000 122.843 122.820 0.038 0.000 2.254 322 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 322 A CA 0.000 52.041 52.037 0.006 0.000 0.836 322 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 322 A HN 0.000 nan 8.150 nan 0.000 0.486