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 2o7u_1_H DATA FIRST_RESID 3 DATA SEQUENCE DKTVRWcAVS EHEATKcQSF RDHMKSVIPS DGPSVAcVKK ASYLDcIRAI DATA SEQUENCE AANEADAVTL DAGLVYDAYL APNNLKPVVA EFYGSKEDPQ TFYYAVAVVK DATA SEQUENCE KDSGFQMNQL RGKKScHTGL GRSAGWNIPI GLLYcDLPEP RKPLEKAVAN DATA SEQUENCE FFSGScAPcA DGTDFPQLcQ LcPGcGcSTL NQYFGYSGAF KcLKDGAGDV DATA SEQUENCE AFVEHSTIFE NLANKADRDQ YELLcLDNTR KPVDEYKDcH LAQVPSHTVV DATA SEQUENCE ARSMGGKEDL IWELLNQAQE HFGKDKSKEF QLFSSPHGKD LLFEDSAHGF DATA SEQUENCE LKVPPRMDAK MYLGYEYVTA IRNLREGTc 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.305 176.300 0.008 0.000 2.045 3 D CA 0.000 54.002 54.000 0.004 0.000 0.868 3 D CB 0.000 40.801 40.800 0.001 0.000 0.688 4 K N 1.523 121.927 120.400 0.008 0.000 3.165 4 K HA 0.262 4.582 4.320 0.001 0.000 0.259 4 K C -0.219 176.387 176.600 0.011 0.000 1.282 4 K CA 0.035 56.330 56.287 0.014 0.000 1.259 4 K CB 0.621 33.129 32.500 0.014 0.000 1.546 4 K HN 0.074 nan 8.250 nan 0.000 0.384 5 T N 0.481 115.041 114.554 0.010 0.000 2.840 5 T HA 0.223 4.574 4.350 0.001 0.000 0.287 5 T C -0.279 174.434 174.700 0.022 0.000 0.991 5 T CA -0.650 61.453 62.100 0.006 0.000 0.964 5 T CB 1.780 70.645 68.868 -0.005 0.000 0.954 5 T HN -0.105 nan 8.240 nan 0.000 0.438 6 V N 4.658 124.596 119.914 0.040 0.000 2.432 6 V HA 0.315 4.436 4.120 0.001 0.000 0.271 6 V C 0.607 176.756 176.094 0.092 0.000 1.046 6 V CA -0.596 61.752 62.300 0.079 0.000 0.945 6 V CB 0.607 32.525 31.823 0.158 0.000 0.992 6 V HN 0.702 nan 8.190 nan 0.000 0.471 7 R N 4.856 125.391 120.500 0.059 0.000 2.296 7 R HA 0.168 4.509 4.340 0.001 0.000 0.327 7 R C -0.343 176.004 176.300 0.078 0.000 1.137 7 R CA -0.284 55.852 56.100 0.061 0.000 1.020 7 R CB 0.582 30.890 30.300 0.013 0.000 1.110 7 R HN 0.707 nan 8.270 nan 0.000 0.499 8 W N 3.828 125.136 121.300 0.013 0.000 2.238 8 W HA 0.102 4.764 4.660 0.002 0.000 0.321 8 W C -0.291 176.244 176.519 0.027 0.000 1.293 8 W CA -0.760 56.609 57.345 0.040 0.000 1.204 8 W CB 1.259 30.769 29.460 0.083 0.000 1.167 8 W HN 0.408 nan 8.180 nan 0.000 0.553 9 c N 6.529 125.086 118.600 -0.071 0.000 2.225 9 c HA 0.682 5.253 4.570 0.001 0.000 0.328 9 c C 0.350 174.575 174.090 0.225 0.000 1.187 9 c CA -0.388 55.968 56.329 0.045 0.000 1.665 9 c CB -1.296 41.170 42.510 -0.073 0.000 2.253 9 c HN 0.550 nan 8.230 nan 0.000 0.497 10 A N 5.519 128.471 122.820 0.220 0.000 2.290 10 A HA 0.627 4.948 4.320 0.001 0.000 0.310 10 A C -0.327 177.319 177.584 0.103 0.000 1.202 10 A CA -0.317 51.837 52.037 0.194 0.000 0.837 10 A CB 0.664 19.756 19.000 0.154 0.000 1.139 10 A HN 0.835 nan 8.150 nan 0.000 0.509 11 V N 3.247 123.220 119.914 0.098 0.000 2.339 11 V HA 0.470 4.590 4.120 0.001 0.000 0.261 11 V C 0.695 176.786 176.094 -0.006 0.000 1.058 11 V CA 0.600 62.925 62.300 0.042 0.000 0.897 11 V CB -0.989 30.871 31.823 0.062 0.000 1.052 11 V HN 1.224 nan 8.190 nan 0.000 0.480 12 S N 3.222 118.901 115.700 -0.036 0.000 3.880 12 S HA -0.165 4.306 4.470 0.001 0.000 0.639 12 S C 1.331 175.873 174.600 -0.098 0.000 1.856 12 S CA 0.364 58.514 58.200 -0.084 0.000 2.023 12 S CB -0.259 62.864 63.200 -0.127 0.000 0.328 12 S HN 0.877 nan 8.310 nan 0.000 1.793 13 E N 0.450 120.534 120.200 -0.193 0.000 2.085 13 E HA -0.149 4.202 4.350 0.001 0.000 0.194 13 E C 1.775 178.261 176.600 -0.190 0.000 0.994 13 E CA 2.182 58.444 56.400 -0.231 0.000 0.801 13 E CB -0.401 29.099 29.700 -0.334 0.000 0.743 13 E HN 0.781 nan 8.360 nan 0.000 0.453 14 H N 0.619 119.673 119.070 -0.026 0.000 2.307 14 H HA 0.015 4.572 4.556 0.001 0.000 0.303 14 H C 2.225 177.560 175.328 0.012 0.000 1.073 14 H CA 1.182 57.225 56.048 -0.008 0.000 1.338 14 H CB 0.098 29.889 29.762 0.049 0.000 1.389 14 H HN 0.174 nan 8.280 nan 0.000 0.503 15 E N 0.797 121.086 120.200 0.147 0.000 2.077 15 E HA -0.196 4.155 4.350 0.001 0.000 0.193 15 E C 2.536 179.181 176.600 0.076 0.000 0.989 15 E CA 0.694 57.160 56.400 0.111 0.000 0.800 15 E CB -0.160 29.606 29.700 0.110 0.000 0.746 15 E HN 0.482 nan 8.360 nan 0.000 0.452 16 A N 1.202 124.045 122.820 0.039 0.000 1.917 16 A HA -0.237 4.084 4.320 0.001 0.000 0.219 16 A C 2.407 179.993 177.584 0.003 0.000 1.182 16 A CA 2.230 54.278 52.037 0.019 0.000 0.633 16 A CB -0.996 17.994 19.000 -0.016 0.000 0.819 16 A HN 0.225 nan 8.150 nan 0.000 0.448 17 T N -0.534 114.000 114.554 -0.033 0.000 2.701 17 T HA -0.132 4.219 4.350 0.001 0.000 0.263 17 T C 1.981 176.694 174.700 0.022 0.000 1.040 17 T CA 1.507 63.560 62.100 -0.079 0.000 1.147 17 T CB -0.197 68.487 68.868 -0.306 0.000 0.865 17 T HN 0.567 nan 8.240 nan 0.000 0.426 18 K N 0.239 120.700 120.400 0.101 0.000 2.103 18 K HA -0.135 4.186 4.320 0.001 0.000 0.207 18 K C 2.647 179.351 176.600 0.172 0.000 1.048 18 K CA 1.229 57.639 56.287 0.205 0.000 0.930 18 K CB -0.503 32.121 32.500 0.207 0.000 0.716 18 K HN 0.372 nan 8.250 nan 0.000 0.444 19 c N 1.094 119.767 118.600 0.121 0.000 2.425 19 c HA -0.094 4.477 4.570 0.001 0.000 0.277 19 c C 2.776 176.908 174.090 0.070 0.000 1.280 19 c CA 1.371 57.780 56.329 0.133 0.000 1.744 19 c CB -0.616 41.961 42.510 0.112 0.000 1.989 19 c HN 0.578 nan 8.230 nan 0.000 0.491 20 Q N 1.413 121.227 119.800 0.023 0.000 2.167 20 Q HA -0.097 4.244 4.340 0.001 0.000 0.202 20 Q C 2.271 178.224 176.000 -0.079 0.000 0.970 20 Q CA 2.596 58.381 55.803 -0.030 0.000 0.855 20 Q CB -0.261 28.458 28.738 -0.032 0.000 0.911 20 Q HN 0.839 nan 8.270 nan 0.000 0.438 21 S N -0.827 114.831 115.700 -0.070 0.000 2.470 21 S HA -0.014 4.456 4.470 0.001 0.000 0.225 21 S C 1.636 175.941 174.600 -0.491 0.000 1.006 21 S CA 0.237 58.325 58.200 -0.186 0.000 0.934 21 S CB -0.470 62.713 63.200 -0.029 0.000 0.778 21 S HN 0.391 nan 8.310 nan 0.000 0.517 22 F N 3.551 123.123 119.950 -0.630 0.000 2.113 22 F HA 0.116 4.643 4.527 0.001 0.000 0.297 22 F C 2.451 178.036 175.800 -0.358 0.000 1.103 22 F CA 0.937 58.554 58.000 -0.638 0.000 1.248 22 F CB -0.855 38.015 39.000 -0.217 0.000 0.999 22 F HN 0.178 nan 8.300 nan 0.000 0.475 23 R N 0.404 120.754 120.500 -0.250 0.000 2.080 23 R HA -0.186 4.154 4.340 0.001 0.000 0.236 23 R C 1.991 178.151 176.300 -0.233 0.000 1.137 23 R CA 2.285 58.220 56.100 -0.274 0.000 0.943 23 R CB -0.564 29.631 30.300 -0.175 0.000 0.846 23 R HN 0.212 nan 8.270 nan 0.000 0.431 24 D N -0.446 119.810 120.400 -0.241 0.000 2.078 24 D HA -0.160 4.481 4.640 0.001 0.000 0.193 24 D C 1.971 178.089 176.300 -0.303 0.000 0.990 24 D CA 1.688 55.524 54.000 -0.273 0.000 0.827 24 D CB -0.680 39.918 40.800 -0.336 0.000 0.975 24 D HN 0.482 nan 8.370 nan 0.000 0.451 25 H N -0.451 118.408 119.070 -0.353 0.000 2.421 25 H HA -0.011 4.546 4.556 0.001 0.000 0.298 25 H C 2.078 177.358 175.328 -0.080 0.000 1.087 25 H CA 0.934 56.760 56.048 -0.370 0.000 1.330 25 H CB 0.118 29.319 29.762 -0.936 0.000 1.388 25 H HN 0.025 nan 8.280 nan 0.000 0.526 26 M N 0.301 119.920 119.600 0.031 0.000 2.175 26 M HA -0.118 4.363 4.480 0.001 0.000 0.264 26 M C 1.944 178.247 176.300 0.004 0.000 1.063 26 M CA 1.380 56.738 55.300 0.096 0.000 1.119 26 M CB -0.536 32.036 32.600 -0.048 0.000 1.377 26 M HN 0.192 nan 8.290 nan 0.000 0.415 27 K N 0.352 120.715 120.400 -0.063 0.000 2.097 27 K HA -0.114 4.207 4.320 0.001 0.000 0.206 27 K C 2.102 178.676 176.600 -0.043 0.000 1.049 27 K CA 1.836 58.085 56.287 -0.064 0.000 0.933 27 K CB -0.105 32.341 32.500 -0.090 0.000 0.717 27 K HN 0.407 nan 8.250 nan 0.000 0.442 28 S N -0.331 115.347 115.700 -0.037 0.000 2.461 28 S HA -0.039 4.432 4.470 0.001 0.000 0.228 28 S C 1.767 176.366 174.600 -0.002 0.000 1.005 28 S CA 0.747 58.936 58.200 -0.020 0.000 0.942 28 S CB 0.141 63.326 63.200 -0.025 0.000 0.776 28 S HN 0.032 nan 8.310 nan 0.000 0.514 29 V N -0.013 119.901 119.914 -0.001 0.000 3.570 29 V HA 0.433 4.554 4.120 0.001 0.000 0.257 29 V C 0.335 176.336 176.094 -0.155 0.000 1.272 29 V CA -0.132 62.096 62.300 -0.120 0.000 1.079 29 V CB -0.327 31.330 31.823 -0.276 0.000 0.829 29 V HN 0.296 nan 8.190 nan 0.000 0.454 30 I N 3.078 123.607 120.570 -0.069 0.000 2.365 30 I HA 0.380 4.551 4.170 0.001 0.000 0.291 30 I C -1.645 174.462 176.117 -0.016 0.000 1.004 30 I CA -2.225 59.060 61.300 -0.025 0.000 1.311 30 I CB 0.960 38.963 38.000 0.004 0.000 1.401 30 I HN 0.102 nan 8.210 nan 0.000 0.491 31 P HA 0.027 nan 4.420 nan 0.000 0.274 31 P C 0.775 178.071 177.300 -0.006 0.000 1.264 31 P CA -0.184 62.914 63.100 -0.003 0.000 0.795 31 P CB 0.488 32.191 31.700 0.005 0.000 1.064 32 S N 0.249 115.946 115.700 -0.006 0.000 2.353 32 S HA -0.202 4.269 4.470 0.001 0.000 0.222 32 S C 1.298 175.895 174.600 -0.005 0.000 1.035 32 S CA 2.117 60.312 58.200 -0.008 0.000 1.025 32 S CB -1.184 62.012 63.200 -0.006 0.000 0.902 32 S HN 0.666 nan 8.310 nan 0.000 0.440 33 D N 0.432 120.832 120.400 0.000 0.000 2.349 33 D HA 0.195 4.836 4.640 0.001 0.000 0.224 33 D C 1.023 177.327 176.300 0.007 0.000 1.029 33 D CA 0.501 54.504 54.000 0.004 0.000 0.879 33 D CB -0.904 39.901 40.800 0.007 0.000 0.906 33 D HN 0.415 nan 8.370 nan 0.000 0.528 34 G N 0.781 109.585 108.800 0.006 0.000 2.588 34 G HA2 0.413 4.374 3.960 0.001 0.000 0.278 34 G HA3 0.413 4.374 3.960 0.001 0.000 0.278 34 G C -2.286 172.617 174.900 0.005 0.000 1.307 34 G CA -1.192 43.914 45.100 0.010 0.000 1.016 34 G HN 0.052 nan 8.290 nan 0.000 0.503 35 P HA 0.200 nan 4.420 nan 0.000 0.271 35 P C -0.453 176.834 177.300 -0.023 0.000 1.220 35 P CA 0.078 63.180 63.100 0.004 0.000 0.768 35 P CB 1.540 33.251 31.700 0.017 0.000 0.848 36 S N 1.627 117.306 115.700 -0.035 0.000 2.689 36 S HA 0.634 5.105 4.470 0.001 0.000 0.306 36 S C -1.084 173.457 174.600 -0.099 0.000 1.104 36 S CA -0.785 57.372 58.200 -0.072 0.000 0.973 36 S CB 1.327 64.496 63.200 -0.052 0.000 1.121 36 S HN 0.330 nan 8.310 nan 0.000 0.523 37 V N 1.908 121.725 119.914 -0.163 0.000 2.623 37 V HA 0.854 4.975 4.120 0.001 0.000 0.304 37 V C -0.322 175.709 176.094 -0.105 0.000 1.054 37 V CA -0.210 61.993 62.300 -0.161 0.000 0.882 37 V CB 1.080 32.659 31.823 -0.407 0.000 1.002 37 V HN 1.111 nan 8.190 nan 0.000 0.424 38 A N 5.379 128.189 122.820 -0.017 0.000 2.288 38 A HA 0.879 5.200 4.320 0.001 0.000 0.328 38 A C -0.531 177.089 177.584 0.059 0.000 1.123 38 A CA -0.477 51.561 52.037 0.001 0.000 0.861 38 A CB 1.510 20.512 19.000 0.004 0.000 1.272 38 A HN 1.020 nan 8.150 nan 0.000 0.490 39 c N 0.431 119.060 118.600 0.049 0.000 2.408 39 c HA 0.667 5.238 4.570 0.001 0.000 0.321 39 c C -0.348 173.778 174.090 0.060 0.000 1.245 39 c CA -0.576 55.804 56.329 0.086 0.000 1.523 39 c CB 0.519 43.068 42.510 0.065 0.000 2.178 39 c HN 0.554 nan 8.230 nan 0.000 0.488 40 V N 3.479 123.438 119.914 0.076 0.000 2.444 40 V HA 0.436 4.556 4.120 0.001 0.000 0.294 40 V C -0.028 176.092 176.094 0.043 0.000 1.022 40 V CA -0.564 61.759 62.300 0.039 0.000 0.850 40 V CB 1.486 33.321 31.823 0.020 0.000 0.992 40 V HN 0.825 nan 8.190 nan 0.000 0.426 41 K N 4.700 125.112 120.400 0.020 0.000 2.156 41 K HA 0.584 4.905 4.320 0.001 0.000 0.271 41 K C -0.774 175.822 176.600 -0.006 0.000 0.995 41 K CA -0.649 55.645 56.287 0.012 0.000 0.890 41 K CB 0.832 33.328 32.500 -0.006 0.000 1.073 41 K HN 0.507 nan 8.250 nan 0.000 0.454 42 K N 1.621 122.016 120.400 -0.008 0.000 2.512 42 K HA 0.314 4.635 4.320 0.001 0.000 0.263 42 K C 0.171 176.748 176.600 -0.038 0.000 0.966 42 K CA -0.539 55.731 56.287 -0.027 0.000 0.851 42 K CB 1.746 34.227 32.500 -0.030 0.000 1.395 42 K HN 0.626 nan 8.250 nan 0.000 0.440 43 A N 0.644 123.432 122.820 -0.053 0.000 1.972 43 A HA -0.077 4.244 4.320 0.001 0.000 0.219 43 A C 0.763 178.304 177.584 -0.071 0.000 1.169 43 A CA 2.012 54.010 52.037 -0.065 0.000 0.635 43 A CB -0.207 18.754 19.000 -0.065 0.000 0.810 43 A HN 0.708 nan 8.150 nan 0.000 0.446 44 S N -3.541 112.117 115.700 -0.070 0.000 2.656 44 S HA 0.427 4.898 4.470 0.001 0.000 0.273 44 S C 0.516 175.089 174.600 -0.045 0.000 1.168 44 S CA -0.029 58.136 58.200 -0.058 0.000 0.817 44 S CB 0.063 63.190 63.200 -0.123 0.000 1.146 44 S HN 0.836 nan 8.310 nan 0.000 0.475 45 Y N 0.469 120.798 120.300 0.047 0.000 2.224 45 Y HA 0.073 4.624 4.550 0.001 0.000 0.289 45 Y C 1.860 177.776 175.900 0.027 0.000 1.146 45 Y CA 1.365 59.500 58.100 0.058 0.000 1.182 45 Y CB -0.507 38.013 38.460 0.100 0.000 0.983 45 Y HN 0.503 nan 8.280 nan 0.000 0.524 46 L N 1.243 121.797 121.223 -1.114 0.000 2.093 46 L HA -0.111 4.230 4.340 0.001 0.000 0.208 46 L C 1.613 178.291 176.870 -0.320 0.000 1.085 46 L CA 1.907 56.259 54.840 -0.813 0.000 0.755 46 L CB -0.855 40.691 42.059 -0.855 0.000 0.904 46 L HN 0.169 nan 8.230 nan 0.000 0.435 47 D N -1.191 119.061 120.400 -0.248 0.000 2.144 47 D HA -0.165 4.476 4.640 0.001 0.000 0.200 47 D C 2.334 178.578 176.300 -0.094 0.000 0.978 47 D CA 1.399 55.316 54.000 -0.137 0.000 0.833 47 D CB -0.361 40.375 40.800 -0.107 0.000 0.961 47 D HN 0.415 nan 8.370 nan 0.000 0.470 48 c N 0.300 118.854 118.600 -0.076 0.000 2.429 48 c HA -0.069 4.502 4.570 0.001 0.000 0.277 48 c C 2.788 176.850 174.090 -0.046 0.000 1.262 48 c CA -0.004 56.300 56.329 -0.042 0.000 1.733 48 c CB -0.899 41.611 42.510 0.000 0.000 2.010 48 c HN 0.333 nan 8.230 nan 0.000 0.483 49 I N 0.434 120.983 120.570 -0.034 0.000 2.099 49 I HA -0.240 3.930 4.170 0.001 0.000 0.239 49 I C 2.811 178.901 176.117 -0.044 0.000 1.066 49 I CA 1.619 62.906 61.300 -0.021 0.000 1.324 49 I CB -0.552 37.453 38.000 0.008 0.000 1.037 49 I HN 0.298 nan 8.210 nan 0.000 0.401 50 R N 0.600 121.063 120.500 -0.062 0.000 2.139 50 R HA -0.194 4.147 4.340 0.001 0.000 0.243 50 R C 2.334 178.603 176.300 -0.051 0.000 1.145 50 R CA 1.543 57.608 56.100 -0.058 0.000 0.976 50 R CB -0.525 29.735 30.300 -0.068 0.000 0.866 50 R HN 0.441 nan 8.270 nan 0.000 0.449 51 A N 1.155 123.942 122.820 -0.054 0.000 1.873 51 A HA -0.112 4.209 4.320 0.001 0.000 0.215 51 A C 2.152 179.706 177.584 -0.050 0.000 1.186 51 A CA 1.024 53.032 52.037 -0.049 0.000 0.616 51 A CB -0.381 18.590 19.000 -0.049 0.000 0.823 51 A HN 0.154 nan 8.150 nan 0.000 0.442 52 I N -0.068 120.467 120.570 -0.058 0.000 2.286 52 I HA -0.290 3.881 4.170 0.001 0.000 0.248 52 I C 2.909 178.999 176.117 -0.046 0.000 1.115 52 I CA 1.068 62.331 61.300 -0.063 0.000 1.392 52 I CB -0.188 37.764 38.000 -0.080 0.000 1.065 52 I HN 0.357 nan 8.210 nan 0.000 0.418 53 A N 0.385 123.181 122.820 -0.040 0.000 1.933 53 A HA -0.078 4.243 4.320 0.001 0.000 0.218 53 A C 2.320 179.886 177.584 -0.031 0.000 1.175 53 A CA 1.700 53.717 52.037 -0.033 0.000 0.628 53 A CB -0.662 18.318 19.000 -0.034 0.000 0.814 53 A HN 0.422 nan 8.150 nan 0.000 0.444 54 A N -1.527 121.273 122.820 -0.033 0.000 2.251 54 A HA 0.283 4.604 4.320 0.001 0.000 0.209 54 A C 0.933 178.501 177.584 -0.027 0.000 1.187 54 A CA 0.838 52.857 52.037 -0.030 0.000 0.823 54 A CB -0.515 18.466 19.000 -0.031 0.000 0.846 54 A HN 0.733 nan 8.150 nan 0.000 0.486 55 N N -0.786 117.897 118.700 -0.029 0.000 2.829 55 N HA -0.171 4.570 4.740 0.001 0.000 0.250 55 N C 0.367 175.862 175.510 -0.025 0.000 1.090 55 N CA 1.510 54.545 53.050 -0.025 0.000 0.781 55 N CB -1.698 36.777 38.487 -0.019 0.000 1.124 55 N HN 0.709 nan 8.380 nan 0.000 0.559 56 E N -1.203 118.979 120.200 -0.029 0.000 2.400 56 E HA 0.360 4.711 4.350 0.001 0.000 0.195 56 E C 0.607 177.190 176.600 -0.029 0.000 1.012 56 E CA 0.846 57.230 56.400 -0.027 0.000 0.875 56 E CB 0.354 30.038 29.700 -0.028 0.000 0.859 56 E HN 0.489 nan 8.360 nan 0.000 0.498 57 A N 0.170 122.965 122.820 -0.042 0.000 2.583 57 A HA 0.402 4.723 4.320 0.001 0.000 0.289 57 A C -0.811 176.727 177.584 -0.077 0.000 1.151 57 A CA -0.700 51.303 52.037 -0.056 0.000 0.695 57 A CB 1.298 20.255 19.000 -0.071 0.000 1.290 57 A HN -0.088 nan 8.150 nan 0.000 0.419 58 D N -0.758 119.576 120.400 -0.111 0.000 2.461 58 D HA 0.422 5.063 4.640 0.001 0.000 0.266 58 D C 0.359 176.528 176.300 -0.218 0.000 1.085 58 D CA 1.343 55.272 54.000 -0.119 0.000 0.887 58 D CB 1.074 41.834 40.800 -0.065 0.000 1.309 58 D HN 0.822 nan 8.370 nan 0.000 0.498 59 A N 0.764 123.334 122.820 -0.417 0.000 2.520 59 A HA 0.631 4.952 4.320 0.001 0.000 0.298 59 A C -1.444 175.501 177.584 -1.065 0.000 1.051 59 A CA -0.560 51.033 52.037 -0.741 0.000 0.690 59 A CB 2.354 20.747 19.000 -1.012 0.000 1.281 59 A HN -0.060 nan 8.150 nan 0.000 0.402 60 V N 1.028 120.534 119.914 -0.680 0.000 3.087 60 V HA 0.739 4.859 4.120 0.001 0.000 0.306 60 V C -0.642 175.424 176.094 -0.047 0.000 1.187 60 V CA -0.310 61.752 62.300 -0.396 0.000 0.999 60 V CB 2.723 34.459 31.823 -0.146 0.000 1.049 60 V HN 1.064 nan 8.190 nan 0.000 0.431 61 T N 6.812 121.490 114.554 0.207 0.000 2.767 61 T HA 0.668 5.019 4.350 0.001 0.000 0.288 61 T C -0.481 174.359 174.700 0.234 0.000 0.963 61 T CA -0.188 62.095 62.100 0.305 0.000 1.019 61 T CB 0.579 69.715 68.868 0.447 0.000 0.923 61 T HN 0.485 nan 8.240 nan 0.000 0.468 62 L N 2.354 123.690 121.223 0.188 0.000 2.354 62 L HA 0.490 4.831 4.340 0.001 0.000 0.269 62 L C 0.423 177.237 176.870 -0.093 0.000 1.005 62 L CA -1.240 53.634 54.840 0.056 0.000 0.819 62 L CB 1.800 43.899 42.059 0.066 0.000 1.311 62 L HN 0.637 nan 8.230 nan 0.000 0.423 63 D N 1.439 121.580 120.400 -0.432 0.000 2.443 63 D HA 0.040 4.681 4.640 0.001 0.000 0.239 63 D C 0.884 177.162 176.300 -0.038 0.000 1.136 63 D CA 0.388 54.015 54.000 -0.621 0.000 0.879 63 D CB 1.947 42.447 40.800 -0.500 0.000 1.195 63 D HN 0.686 nan 8.370 nan 0.000 0.443 64 A N 3.969 126.896 122.820 0.179 0.000 1.917 64 A HA -0.159 4.161 4.320 0.001 0.000 0.219 64 A C 2.115 179.911 177.584 0.354 0.000 1.182 64 A CA 2.184 54.419 52.037 0.331 0.000 0.633 64 A CB -1.158 18.047 19.000 0.342 0.000 0.819 64 A HN 0.762 nan 8.150 nan 0.000 0.448 65 G N -0.272 108.717 108.800 0.315 0.000 2.469 65 G HA2 -0.212 3.749 3.960 0.001 0.000 0.219 65 G HA3 -0.212 3.749 3.960 0.001 0.000 0.219 65 G C 1.503 176.521 174.900 0.196 0.000 1.150 65 G CA 1.212 46.466 45.100 0.256 0.000 0.763 65 G HN 0.486 nan 8.290 nan 0.000 0.561 66 L N 0.121 121.398 121.223 0.091 0.000 2.270 66 L HA 0.038 4.379 4.340 0.001 0.000 0.210 66 L C 2.887 179.845 176.870 0.147 0.000 1.104 66 L CA -0.048 54.821 54.840 0.049 0.000 0.804 66 L CB -0.314 41.619 42.059 -0.209 0.000 0.937 66 L HN 0.055 nan 8.230 nan 0.000 0.450 67 V N -0.401 119.620 119.914 0.178 0.000 2.332 67 V HA -0.352 3.769 4.120 0.001 0.000 0.248 67 V C 2.310 178.549 176.094 0.242 0.000 1.055 67 V CA 2.041 64.465 62.300 0.206 0.000 1.038 67 V CB -0.720 31.255 31.823 0.254 0.000 0.651 67 V HN 0.416 nan 8.190 nan 0.000 0.450 68 Y N 1.556 121.957 120.300 0.169 0.000 2.097 68 Y HA -0.297 4.254 4.550 0.001 0.000 0.282 68 Y C 2.419 178.406 175.900 0.145 0.000 1.152 68 Y CA 2.227 60.424 58.100 0.161 0.000 1.136 68 Y CB -0.465 38.039 38.460 0.073 0.000 0.975 68 Y HN 0.299 nan 8.280 nan 0.000 0.498 69 D N 0.139 120.622 120.400 0.138 0.000 2.133 69 D HA -0.214 4.427 4.640 0.001 0.000 0.195 69 D C 2.248 178.536 176.300 -0.019 0.000 0.997 69 D CA 1.645 55.664 54.000 0.033 0.000 0.840 69 D CB -0.653 40.240 40.800 0.155 0.000 0.947 69 D HN 0.507 nan 8.370 nan 0.000 0.452 70 A N -0.168 122.692 122.820 0.066 0.000 2.067 70 A HA -0.185 4.136 4.320 0.001 0.000 0.219 70 A C 2.094 179.704 177.584 0.043 0.000 1.158 70 A CA 1.104 53.177 52.037 0.060 0.000 0.661 70 A CB -0.939 18.120 19.000 0.100 0.000 0.801 70 A HN 0.487 nan 8.150 nan 0.000 0.452 71 Y N 0.052 120.298 120.300 -0.089 0.000 2.200 71 Y HA 0.092 4.642 4.550 0.001 0.000 0.290 71 Y C 0.395 176.217 175.900 -0.131 0.000 1.137 71 Y CA -0.039 57.996 58.100 -0.108 0.000 1.163 71 Y CB -0.176 38.209 38.460 -0.124 0.000 0.988 71 Y HN 0.155 nan 8.280 nan 0.000 0.518 72 L N 1.836 122.679 121.223 -0.632 0.000 2.516 72 L HA 0.059 4.400 4.340 0.001 0.000 0.288 72 L C 0.785 177.416 176.870 -0.399 0.000 1.246 72 L CA 0.640 55.078 54.840 -0.670 0.000 0.844 72 L CB -0.287 41.508 42.059 -0.439 0.000 1.106 72 L HN 0.325 nan 8.230 nan 0.000 0.509 73 A N 4.528 127.142 122.820 -0.342 0.000 2.425 73 A HA 0.462 4.783 4.320 0.001 0.000 0.242 73 A C -1.478 176.022 177.584 -0.140 0.000 1.077 73 A CA -0.616 51.303 52.037 -0.196 0.000 0.781 73 A CB -0.460 18.447 19.000 -0.155 0.000 1.020 73 A HN 0.752 nan 8.150 nan 0.000 0.494 74 P HA 0.120 nan 4.420 nan 0.000 0.261 74 P C 0.173 177.431 177.300 -0.070 0.000 1.352 74 P CA 0.158 63.211 63.100 -0.079 0.000 0.891 74 P CB -0.011 31.655 31.700 -0.058 0.000 1.383 75 N N 0.972 119.624 118.700 -0.081 0.000 2.173 75 N HA -0.076 4.665 4.740 0.001 0.000 0.184 75 N C 0.024 175.512 175.510 -0.037 0.000 1.025 75 N CA 0.391 53.407 53.050 -0.056 0.000 0.852 75 N CB -0.671 37.785 38.487 -0.052 0.000 0.998 75 N HN 0.017 nan 8.380 nan 0.000 0.427 76 N N 0.309 118.980 118.700 -0.050 0.000 2.696 76 N HA -0.142 4.599 4.740 0.001 0.000 0.256 76 N C -1.468 174.082 175.510 0.067 0.000 1.031 76 N CA -0.044 53.018 53.050 0.020 0.000 0.730 76 N CB -0.961 37.535 38.487 0.015 0.000 0.894 76 N HN 0.236 nan 8.380 nan 0.000 0.544 77 L N -0.128 121.146 121.223 0.085 0.000 2.344 77 L HA 0.539 4.880 4.340 0.001 0.000 0.272 77 L C 0.476 177.396 176.870 0.084 0.000 1.035 77 L CA -0.722 54.157 54.840 0.065 0.000 0.807 77 L CB 1.154 43.235 42.059 0.037 0.000 1.237 77 L HN -0.005 nan 8.230 nan 0.000 0.442 78 K N 2.495 122.913 120.400 0.030 0.000 2.345 78 K HA 0.467 4.788 4.320 0.001 0.000 0.255 78 K C -2.540 174.037 176.600 -0.040 0.000 0.934 78 K CA -2.267 54.017 56.287 -0.005 0.000 0.801 78 K CB 1.992 34.483 32.500 -0.015 0.000 1.137 78 K HN 0.198 nan 8.250 nan 0.000 0.424 79 P HA 0.095 nan 4.420 nan 0.000 0.271 79 P C 0.153 177.350 177.300 -0.172 0.000 1.216 79 P CA -0.112 62.873 63.100 -0.192 0.000 0.771 79 P CB 1.103 32.510 31.700 -0.490 0.000 0.864 80 V N 2.964 122.822 119.914 -0.092 0.000 3.305 80 V HA 0.091 4.212 4.120 0.001 0.000 0.247 80 V C 0.372 176.483 176.094 0.028 0.000 1.426 80 V CA 0.488 62.770 62.300 -0.031 0.000 1.162 80 V CB 1.034 32.861 31.823 0.007 0.000 0.961 80 V HN 0.266 nan 8.190 nan 0.000 0.449 81 V N 0.821 120.790 119.914 0.092 0.000 2.623 81 V HA 0.831 4.952 4.120 0.001 0.000 0.304 81 V C -0.436 175.815 176.094 0.262 0.000 1.054 81 V CA -0.498 61.924 62.300 0.203 0.000 0.882 81 V CB 1.559 33.534 31.823 0.254 0.000 1.002 81 V HN 0.256 nan 8.190 nan 0.000 0.424 82 A N 3.602 126.626 122.820 0.339 0.000 2.305 82 A HA 0.723 5.044 4.320 0.001 0.000 0.322 82 A C -0.030 177.870 177.584 0.526 0.000 1.187 82 A CA -0.562 51.725 52.037 0.417 0.000 0.825 82 A CB 0.504 19.754 19.000 0.417 0.000 1.164 82 A HN 0.843 nan 8.150 nan 0.000 0.498 83 E N 0.675 121.152 120.200 0.462 0.000 2.392 83 E HA 0.357 4.708 4.350 0.001 0.000 0.264 83 E C -0.807 175.751 176.600 -0.070 0.000 1.024 83 E CA 0.429 56.923 56.400 0.157 0.000 0.903 83 E CB 0.586 30.275 29.700 -0.018 0.000 0.963 83 E HN 0.554 nan 8.360 nan 0.000 0.432 84 F N 0.716 120.412 119.950 -0.424 0.000 2.577 84 F HA 0.608 5.136 4.527 0.001 0.000 0.318 84 F C -1.238 174.172 175.800 -0.649 0.000 1.065 84 F CA -0.961 56.783 58.000 -0.425 0.000 0.929 84 F CB 0.736 39.655 39.000 -0.135 0.000 1.237 84 F HN 0.291 nan 8.300 nan 0.000 0.468 85 Y N 0.433 120.790 120.300 0.094 0.000 2.805 85 Y HA 0.747 5.298 4.550 0.001 0.000 0.321 85 Y C 1.247 177.149 175.900 0.003 0.000 1.203 85 Y CA -0.445 57.649 58.100 -0.010 0.000 1.165 85 Y CB 0.982 39.382 38.460 -0.101 0.000 1.371 85 Y HN 1.007 nan 8.280 nan 0.000 0.564 86 G N 0.651 109.522 108.800 0.119 0.000 4.766 86 G HA2 -0.221 3.740 3.960 0.001 0.000 0.314 86 G HA3 -0.221 3.740 3.960 0.001 0.000 0.314 86 G C 0.034 174.647 174.900 -0.479 0.000 1.427 86 G CA 0.589 45.620 45.100 -0.114 0.000 1.024 86 G HN 1.478 nan 8.290 nan 0.000 0.754 87 S N -1.121 114.343 115.700 -0.392 0.000 2.615 87 S HA 0.699 5.170 4.470 0.001 0.000 0.269 87 S C 0.452 174.998 174.600 -0.090 0.000 1.161 87 S CA 0.346 58.256 58.200 -0.482 0.000 0.817 87 S CB 1.665 64.698 63.200 -0.278 0.000 1.131 87 S HN 0.647 nan 8.310 nan 0.000 0.467 88 K N 0.309 120.695 120.400 -0.024 0.000 2.155 88 K HA -0.010 4.310 4.320 0.001 0.000 0.203 88 K C 0.896 177.498 176.600 0.004 0.000 1.052 88 K CA 1.535 57.917 56.287 0.159 0.000 0.948 88 K CB -0.218 32.353 32.500 0.118 0.000 0.728 88 K HN 0.611 nan 8.250 nan 0.000 0.448 89 E N 0.658 120.834 120.200 -0.039 0.000 2.481 89 E HA -0.031 4.320 4.350 0.001 0.000 0.195 89 E C -0.024 176.535 176.600 -0.068 0.000 1.047 89 E CA 0.535 56.903 56.400 -0.053 0.000 0.867 89 E CB 0.223 29.896 29.700 -0.046 0.000 0.858 89 E HN 0.150 nan 8.360 nan 0.000 0.513 90 D N 0.439 120.792 120.400 -0.078 0.000 2.586 90 D HA 0.094 4.735 4.640 0.001 0.000 0.254 90 D C -2.732 173.518 176.300 -0.084 0.000 1.248 90 D CA -1.823 52.134 54.000 -0.072 0.000 0.843 90 D CB 0.958 41.728 40.800 -0.049 0.000 1.332 90 D HN -0.127 nan 8.370 nan 0.000 0.523 91 P HA 0.146 nan 4.420 nan 0.000 0.274 91 P C -0.464 176.784 177.300 -0.086 0.000 1.291 91 P CA -0.078 62.851 63.100 -0.286 0.000 0.815 91 P CB 0.612 31.851 31.700 -0.769 0.000 0.897 92 Q N 1.829 121.640 119.800 0.018 0.000 2.322 92 Q HA 0.226 4.567 4.340 0.001 0.000 0.256 92 Q C 0.444 176.476 176.000 0.054 0.000 0.960 92 Q CA -0.079 55.661 55.803 -0.105 0.000 0.934 92 Q CB 0.833 29.367 28.738 -0.340 0.000 1.200 92 Q HN 0.429 nan 8.270 nan 0.000 0.435 93 T N 0.317 114.957 114.554 0.143 0.000 3.264 93 T HA 0.368 4.719 4.350 0.001 0.000 0.257 93 T C -0.248 174.659 174.700 0.345 0.000 0.976 93 T CA -0.394 61.874 62.100 0.280 0.000 0.908 93 T CB -0.668 68.352 68.868 0.253 0.000 1.082 93 T HN 0.410 nan 8.240 nan 0.000 0.567 94 F N -0.622 119.418 119.950 0.151 0.000 2.645 94 F HA 0.796 5.324 4.527 0.001 0.000 0.310 94 F C -1.325 174.384 175.800 -0.151 0.000 1.102 94 F CA -2.162 55.794 58.000 -0.074 0.000 0.952 94 F CB 0.982 39.819 39.000 -0.271 0.000 1.326 94 F HN 0.092 nan 8.300 nan 0.000 0.456 95 Y N -0.872 119.230 120.300 -0.330 0.000 2.698 95 Y HA 0.794 5.345 4.550 0.001 0.000 0.332 95 Y C -2.086 173.382 175.900 -0.720 0.000 1.119 95 Y CA -2.723 54.958 58.100 -0.698 0.000 1.109 95 Y CB 0.771 38.799 38.460 -0.720 0.000 1.308 95 Y HN 0.595 nan 8.280 nan 0.000 0.499 96 Y N 0.743 120.679 120.300 -0.606 0.000 2.335 96 Y HA 0.709 5.260 4.550 0.002 0.000 0.338 96 Y C 0.043 175.874 175.900 -0.115 0.000 0.977 96 Y CA -1.131 56.730 58.100 -0.398 0.000 1.114 96 Y CB 1.857 40.052 38.460 -0.441 0.000 1.182 96 Y HN 0.873 nan 8.280 nan 0.000 0.463 97 A N 3.799 126.702 122.820 0.138 0.000 2.309 97 A HA 0.650 4.971 4.320 0.001 0.000 0.290 97 A C -0.303 177.456 177.584 0.291 0.000 1.206 97 A CA -0.438 51.733 52.037 0.224 0.000 0.850 97 A CB -0.384 18.715 19.000 0.166 0.000 1.118 97 A HN 0.684 nan 8.150 nan 0.000 0.523 98 V N -0.631 119.461 119.914 0.296 0.000 3.046 98 V HA 0.954 5.075 4.120 0.001 0.000 0.316 98 V C 0.066 176.325 176.094 0.275 0.000 1.104 98 V CA -0.616 61.852 62.300 0.280 0.000 1.006 98 V CB 1.653 33.626 31.823 0.250 0.000 1.058 98 V HN 1.469 nan 8.190 nan 0.000 0.440 99 A N 2.009 124.960 122.820 0.219 0.000 2.293 99 A HA 0.792 5.113 4.320 0.001 0.000 0.312 99 A C -0.540 177.066 177.584 0.036 0.000 1.309 99 A CA -0.550 51.545 52.037 0.097 0.000 0.839 99 A CB 0.755 19.856 19.000 0.168 0.000 1.155 99 A HN 1.117 nan 8.150 nan 0.000 0.501 100 V N 3.066 122.982 119.914 0.003 0.000 2.539 100 V HA 0.651 4.772 4.120 0.001 0.000 0.292 100 V C 0.269 176.401 176.094 0.064 0.000 1.045 100 V CA -0.257 62.085 62.300 0.069 0.000 0.945 100 V CB 1.252 33.149 31.823 0.122 0.000 0.993 100 V HN 1.048 nan 8.190 nan 0.000 0.464 101 V N 1.010 120.985 119.914 0.103 0.000 3.147 101 V HA 0.614 4.735 4.120 0.001 0.000 0.306 101 V C -0.619 175.508 176.094 0.054 0.000 1.209 101 V CA -1.300 61.034 62.300 0.057 0.000 1.023 101 V CB 1.988 33.752 31.823 -0.098 0.000 1.059 101 V HN 0.714 nan 8.190 nan 0.000 0.435 102 K N 1.566 121.937 120.400 -0.049 0.000 2.326 102 K HA 0.279 4.600 4.320 0.001 0.000 0.275 102 K C 0.005 176.500 176.600 -0.176 0.000 1.018 102 K CA -0.374 55.784 56.287 -0.215 0.000 0.962 102 K CB 0.952 33.296 32.500 -0.260 0.000 0.953 102 K HN 0.736 nan 8.250 nan 0.000 0.475 103 K N 2.051 122.343 120.400 -0.180 0.000 2.485 103 K HA -0.129 4.192 4.320 0.001 0.000 0.277 103 K C -0.623 175.902 176.600 -0.124 0.000 0.990 103 K CA 0.590 56.800 56.287 -0.128 0.000 0.994 103 K CB 0.225 32.663 32.500 -0.103 0.000 0.906 103 K HN 0.551 nan 8.250 nan 0.000 0.488 104 D N 1.560 121.891 120.400 -0.115 0.000 2.699 104 D HA -0.145 4.496 4.640 0.001 0.000 0.239 104 D C 0.302 176.550 176.300 -0.088 0.000 1.136 104 D CA 1.516 55.460 54.000 -0.093 0.000 0.668 104 D CB -1.329 39.431 40.800 -0.066 0.000 1.060 104 D HN 0.571 nan 8.370 nan 0.000 0.429 105 S N -2.141 113.479 115.700 -0.132 0.000 2.556 105 S HA 0.463 4.934 4.470 0.001 0.000 0.216 105 S C 1.715 176.296 174.600 -0.032 0.000 0.970 105 S CA 0.822 58.982 58.200 -0.067 0.000 0.912 105 S CB 1.302 64.480 63.200 -0.037 0.000 0.790 105 S HN 0.947 nan 8.310 nan 0.000 0.504 106 G N 2.297 111.026 108.800 -0.117 0.000 4.677 106 G HA2 -0.266 3.695 3.960 0.001 0.000 0.215 106 G HA3 -0.266 3.695 3.960 0.001 0.000 0.215 106 G C 0.069 174.934 174.900 -0.058 0.000 1.506 106 G CA -0.188 44.893 45.100 -0.031 0.000 1.016 106 G HN 0.985 nan 8.290 nan 0.000 0.653 107 F N 2.735 122.689 119.950 0.007 0.000 2.628 107 F HA 0.655 5.182 4.527 0.001 0.000 0.346 107 F C 0.506 176.325 175.800 0.030 0.000 1.188 107 F CA -0.198 57.814 58.000 0.020 0.000 1.376 107 F CB 0.310 39.326 39.000 0.026 0.000 1.104 107 F HN 0.467 nan 8.300 nan 0.000 0.616 108 Q N 2.161 122.088 119.800 0.211 0.000 2.486 108 Q HA 0.291 4.632 4.340 0.001 0.000 0.274 108 Q C 1.018 177.175 176.000 0.262 0.000 1.076 108 Q CA -0.963 54.923 55.803 0.139 0.000 0.872 108 Q CB 1.384 30.174 28.738 0.086 0.000 1.383 108 Q HN 0.955 nan 8.270 nan 0.000 0.478 109 M N 2.103 121.820 119.600 0.195 0.000 2.088 109 M HA -0.238 4.243 4.480 0.001 0.000 0.256 109 M C 1.123 177.553 176.300 0.216 0.000 1.071 109 M CA 2.204 57.638 55.300 0.223 0.000 1.097 109 M CB -0.502 32.193 32.600 0.159 0.000 1.315 109 M HN 0.702 nan 8.290 nan 0.000 0.406 110 N N -0.312 118.483 118.700 0.158 0.000 2.434 110 N HA -0.086 4.655 4.740 0.001 0.000 0.196 110 N C 0.285 175.878 175.510 0.138 0.000 1.183 110 N CA 0.520 53.651 53.050 0.134 0.000 0.849 110 N CB -0.424 38.116 38.487 0.088 0.000 0.992 110 N HN 0.664 nan 8.380 nan 0.000 0.460 111 Q N -0.061 119.841 119.800 0.169 0.000 2.135 111 Q HA 0.332 4.673 4.340 0.001 0.000 0.231 111 Q C 1.143 177.185 176.000 0.070 0.000 0.817 111 Q CA -0.219 55.657 55.803 0.121 0.000 1.073 111 Q CB 0.641 29.475 28.738 0.160 0.000 1.176 111 Q HN 0.257 nan 8.270 nan 0.000 0.478 112 L N 0.256 121.562 121.223 0.139 0.000 2.362 112 L HA -0.013 4.328 4.340 0.001 0.000 0.219 112 L C 1.179 177.868 176.870 -0.302 0.000 1.134 112 L CA 0.529 55.428 54.840 0.098 0.000 0.807 112 L CB -0.115 42.201 42.059 0.429 0.000 0.927 112 L HN 0.225 nan 8.230 nan 0.000 0.447 113 R N 0.537 120.666 120.500 -0.618 0.000 2.485 113 R HA 0.026 4.366 4.340 0.001 0.000 0.304 113 R C 1.067 176.990 176.300 -0.629 0.000 0.934 113 R CA 1.005 56.376 56.100 -1.216 0.000 1.102 113 R CB -0.018 29.845 30.300 -0.727 0.000 0.906 113 R HN 0.345 nan 8.270 nan 0.000 0.407 114 G N 2.966 111.420 108.800 -0.577 0.000 2.159 114 G HA2 -0.240 3.721 3.960 0.001 0.000 0.256 114 G HA3 -0.240 3.721 3.960 0.001 0.000 0.256 114 G C -0.323 174.486 174.900 -0.152 0.000 0.977 114 G CA 0.144 45.087 45.100 -0.261 0.000 0.652 114 G HN 0.502 nan 8.290 nan 0.000 0.531 115 K N 0.415 120.735 120.400 -0.132 0.000 2.090 115 K HA 0.524 4.845 4.320 0.001 0.000 0.249 115 K C 0.420 177.068 176.600 0.080 0.000 0.995 115 K CA -0.531 55.680 56.287 -0.128 0.000 0.914 115 K CB 0.949 33.195 32.500 -0.423 0.000 1.057 115 K HN 0.320 nan 8.250 nan 0.000 0.462 116 K N 1.101 121.488 120.400 -0.022 0.000 2.227 116 K HA 0.192 4.513 4.320 0.001 0.000 0.280 116 K C 0.029 176.547 176.600 -0.136 0.000 1.041 116 K CA -0.370 55.904 56.287 -0.022 0.000 0.905 116 K CB 0.964 33.448 32.500 -0.026 0.000 1.068 116 K HN 0.674 nan 8.250 nan 0.000 0.470 117 S N 1.015 116.550 115.700 -0.275 0.000 2.549 117 S HA 0.467 4.938 4.470 0.001 0.000 0.297 117 S C -0.271 174.188 174.600 -0.236 0.000 1.115 117 S CA -0.902 57.042 58.200 -0.427 0.000 1.059 117 S CB 0.966 63.569 63.200 -0.994 0.000 1.046 117 S HN 0.596 nan 8.310 nan 0.000 0.506 118 c N 3.791 122.219 118.600 -0.286 0.000 2.301 118 c HA 0.603 5.174 4.570 0.001 0.000 0.323 118 c C 0.003 174.026 174.090 -0.112 0.000 1.265 118 c CA -0.647 55.596 56.329 -0.143 0.000 1.503 118 c CB -0.772 41.634 42.510 -0.174 0.000 2.195 118 c HN 0.884 nan 8.230 nan 0.000 0.477 119 H N 1.119 120.285 119.070 0.161 0.000 2.573 119 H HA 0.276 4.833 4.556 0.001 0.000 0.351 119 H C 1.030 176.428 175.328 0.118 0.000 1.163 119 H CA -0.026 56.158 56.048 0.228 0.000 1.205 119 H CB 1.944 31.878 29.762 0.287 0.000 1.605 119 H HN 0.695 nan 8.280 nan 0.000 0.525 120 T N -0.198 114.465 114.554 0.182 0.000 2.857 120 T HA 0.143 4.494 4.350 0.001 0.000 0.266 120 T C 0.987 175.592 174.700 -0.159 0.000 1.048 120 T CA 0.637 62.693 62.100 -0.074 0.000 1.139 120 T CB 0.156 68.882 68.868 -0.237 0.000 0.874 120 T HN 0.798 nan 8.240 nan 0.000 0.455 121 G N 0.562 109.353 108.800 -0.015 0.000 2.405 121 G HA2 0.410 4.370 3.960 0.001 0.000 0.303 121 G HA3 0.410 4.370 3.960 0.001 0.000 0.303 121 G C -1.456 173.384 174.900 -0.100 0.000 1.644 121 G CA -0.824 44.244 45.100 -0.053 0.000 0.899 121 G HN 0.533 nan 8.290 nan 0.000 0.667 122 L N 2.033 123.088 121.223 -0.279 0.000 2.540 122 L HA 0.464 4.805 4.340 0.001 0.000 0.276 122 L C 1.542 178.135 176.870 -0.463 0.000 1.212 122 L CA 2.716 57.112 54.840 -0.740 0.000 0.893 122 L CB 0.675 42.301 42.059 -0.722 0.000 1.138 122 L HN 2.339 nan 8.230 nan 0.000 0.491 123 G N 3.306 111.802 108.800 -0.506 0.000 2.258 123 G HA2 -0.257 3.704 3.960 0.001 0.000 0.233 123 G HA3 -0.257 3.704 3.960 0.001 0.000 0.233 123 G C 0.690 175.634 174.900 0.073 0.000 1.006 123 G CA 0.234 45.285 45.100 -0.082 0.000 0.620 123 G HN 0.699 nan 8.290 nan 0.000 0.511 124 R N 0.896 121.427 120.500 0.051 0.000 2.707 124 R HA 0.582 4.922 4.340 0.001 0.000 0.270 124 R C 1.542 177.973 176.300 0.218 0.000 1.083 124 R CA 0.216 56.362 56.100 0.076 0.000 1.182 124 R CB 0.548 30.826 30.300 -0.035 0.000 1.084 124 R HN 0.204 nan 8.270 nan 0.000 0.528 125 S N 1.019 116.861 115.700 0.236 0.000 2.336 125 S HA -0.162 4.309 4.470 0.001 0.000 0.214 125 S C 1.896 176.643 174.600 0.244 0.000 1.032 125 S CA 1.393 59.753 58.200 0.267 0.000 1.001 125 S CB -0.283 63.038 63.200 0.203 0.000 0.953 125 S HN 0.758 nan 8.310 nan 0.000 0.430 126 A N 1.050 124.056 122.820 0.311 0.000 1.968 126 A HA 0.176 4.497 4.320 0.001 0.000 0.217 126 A C 2.202 179.977 177.584 0.318 0.000 1.169 126 A CA 1.557 53.793 52.037 0.332 0.000 0.638 126 A CB -1.124 18.182 19.000 0.511 0.000 0.812 126 A HN 0.533 nan 8.150 nan 0.000 0.446 127 G N -2.864 106.117 108.800 0.301 0.000 2.511 127 G HA2 0.018 3.979 3.960 0.001 0.000 0.217 127 G HA3 0.018 3.979 3.960 0.001 0.000 0.217 127 G C 1.159 176.338 174.900 0.466 0.000 1.133 127 G CA 0.914 46.223 45.100 0.348 0.000 0.792 127 G HN 0.625 nan 8.290 nan 0.000 0.539 128 W N -0.441 120.924 121.300 0.108 0.000 5.056 128 W HA 0.061 4.721 4.660 0.001 0.000 0.174 128 W C 1.354 177.868 176.519 -0.008 0.000 2.712 128 W CA 0.167 57.536 57.345 0.041 0.000 2.038 128 W CB -0.436 29.024 29.460 0.001 0.000 1.247 128 W HN 0.043 nan 8.180 nan 0.000 0.926 129 N N 1.727 120.547 118.700 0.201 0.000 2.094 129 N HA -0.198 4.543 4.740 0.001 0.000 0.191 129 N C 1.524 177.004 175.510 -0.050 0.000 1.023 129 N CA 2.389 55.474 53.050 0.058 0.000 0.857 129 N CB -0.617 37.963 38.487 0.154 0.000 1.013 129 N HN 0.140 nan 8.380 nan 0.000 0.426 130 I N 0.810 121.390 120.570 0.016 0.000 2.206 130 I HA -0.072 4.099 4.170 0.001 0.000 0.239 130 I C -0.651 175.410 176.117 -0.094 0.000 1.078 130 I CA 0.919 62.222 61.300 0.004 0.000 1.367 130 I CB -2.286 35.757 38.000 0.071 0.000 1.078 130 I HN 0.006 nan 8.210 nan 0.000 0.413 131 P HA -0.140 nan 4.420 nan 0.000 0.213 131 P C 2.017 179.098 177.300 -0.365 0.000 1.170 131 P CA 1.432 64.320 63.100 -0.353 0.000 0.902 131 P CB -0.058 31.069 31.700 -0.954 0.000 0.789 132 I N -0.564 119.702 120.570 -0.508 0.000 2.208 132 I HA -0.150 4.021 4.170 0.001 0.000 0.245 132 I C 2.464 178.390 176.117 -0.319 0.000 1.097 132 I CA 2.049 63.023 61.300 -0.543 0.000 1.363 132 I CB -2.323 35.072 38.000 -1.008 0.000 1.051 132 I HN 0.034 nan 8.210 nan 0.000 0.413 133 G N 1.133 109.775 108.800 -0.262 0.000 2.442 133 G HA2 -0.201 3.760 3.960 0.001 0.000 0.219 133 G HA3 -0.201 3.760 3.960 0.001 0.000 0.219 133 G C 1.639 176.475 174.900 -0.106 0.000 1.141 133 G CA 0.238 45.236 45.100 -0.170 0.000 0.763 133 G HN 0.236 nan 8.290 nan 0.000 0.554 134 L N -0.432 120.727 121.223 -0.106 0.000 2.313 134 L HA 0.158 4.499 4.340 0.001 0.000 0.214 134 L C 2.425 179.245 176.870 -0.082 0.000 1.119 134 L CA 0.838 55.639 54.840 -0.064 0.000 0.809 134 L CB -0.368 41.672 42.059 -0.031 0.000 0.933 134 L HN 0.167 nan 8.230 nan 0.000 0.449 135 L N -2.520 118.610 121.223 -0.156 0.000 2.408 135 L HA -0.027 4.314 4.340 0.001 0.000 0.215 135 L C 2.108 178.819 176.870 -0.265 0.000 1.081 135 L CA 0.656 55.337 54.840 -0.264 0.000 0.840 135 L CB -1.148 40.631 42.059 -0.466 0.000 1.002 135 L HN 0.125 nan 8.230 nan 0.000 0.468 136 Y N -0.000 120.120 120.300 -0.300 0.000 2.133 136 Y HA -0.406 4.145 4.550 0.002 0.000 0.279 136 Y C 2.471 178.256 175.900 -0.191 0.000 1.209 136 Y CA 2.212 60.163 58.100 -0.249 0.000 1.152 136 Y CB -0.283 38.062 38.460 -0.192 0.000 0.961 136 Y HN 0.204 nan 8.280 nan 0.000 0.512 137 c N 0.335 118.891 118.600 -0.073 0.000 2.618 137 c HA 0.079 4.650 4.570 0.001 0.000 0.264 137 c C 0.797 174.812 174.090 -0.126 0.000 1.334 137 c CA 0.735 57.015 56.329 -0.082 0.000 1.731 137 c CB -1.397 41.133 42.510 0.034 0.000 1.852 137 c HN 0.743 nan 8.230 nan 0.000 0.566 138 D N -0.422 119.885 120.400 -0.155 0.000 2.804 138 D HA 0.283 4.924 4.640 0.001 0.000 0.308 138 D C -0.066 176.124 176.300 -0.184 0.000 1.371 138 D CA -0.132 53.796 54.000 -0.120 0.000 0.823 138 D CB -0.229 40.544 40.800 -0.045 0.000 1.126 138 D HN 0.238 nan 8.370 nan 0.000 0.467 139 L N 0.572 121.607 121.223 -0.313 0.000 2.456 139 L HA 0.471 4.812 4.340 0.001 0.000 0.257 139 L C -1.871 174.900 176.870 -0.166 0.000 1.162 139 L CA -1.958 52.699 54.840 -0.306 0.000 0.808 139 L CB 0.687 42.486 42.059 -0.433 0.000 1.136 139 L HN 0.036 nan 8.230 nan 0.000 0.466 140 P HA 0.162 nan 4.420 nan 0.000 0.284 140 P C -1.226 176.024 177.300 -0.084 0.000 1.253 140 P CA -0.544 62.525 63.100 -0.051 0.000 0.800 140 P CB 0.731 32.431 31.700 0.001 0.000 0.961 141 E N 3.031 123.188 120.200 -0.072 0.000 2.354 141 E HA 0.248 4.598 4.350 0.001 0.000 0.269 141 E C -1.625 174.957 176.600 -0.029 0.000 1.036 141 E CA -1.488 54.873 56.400 -0.065 0.000 0.876 141 E CB -0.189 29.480 29.700 -0.052 0.000 1.009 141 E HN 0.449 nan 8.360 nan 0.000 0.416 142 P HA 0.168 nan 4.420 nan 0.000 0.281 142 P C -0.180 177.094 177.300 -0.043 0.000 1.252 142 P CA -0.274 62.813 63.100 -0.021 0.000 0.778 142 P CB 0.953 32.659 31.700 0.010 0.000 0.895 143 R N 1.143 121.592 120.500 -0.085 0.000 2.313 143 R HA 0.101 4.442 4.340 0.001 0.000 0.199 143 R C 0.706 177.006 176.300 0.001 0.000 0.958 143 R CA 0.361 56.373 56.100 -0.147 0.000 1.047 143 R CB 0.197 30.239 30.300 -0.430 0.000 0.955 143 R HN 0.435 nan 8.270 nan 0.000 0.481 144 K N 1.878 122.301 120.400 0.039 0.000 2.323 144 K HA 0.290 4.611 4.320 0.001 0.000 0.259 144 K C -2.361 174.287 176.600 0.080 0.000 0.947 144 K CA -2.060 54.273 56.287 0.077 0.000 0.819 144 K CB 1.631 34.181 32.500 0.084 0.000 1.109 144 K HN -0.183 nan 8.250 nan 0.000 0.429 145 P HA 0.034 nan 4.420 nan 0.000 0.276 145 P C 0.447 177.773 177.300 0.043 0.000 1.244 145 P CA -0.598 62.558 63.100 0.094 0.000 0.801 145 P CB 0.844 32.632 31.700 0.147 0.000 1.006 146 L N 1.664 122.916 121.223 0.048 0.000 2.017 146 L HA -0.195 4.146 4.340 0.001 0.000 0.208 146 L C 2.150 179.014 176.870 -0.011 0.000 1.073 146 L CA 2.078 56.964 54.840 0.077 0.000 0.745 146 L CB -1.203 40.962 42.059 0.177 0.000 0.894 146 L HN 0.331 nan 8.230 nan 0.000 0.432 147 E N -0.284 119.784 120.200 -0.219 0.000 2.097 147 E HA -0.292 4.059 4.350 0.001 0.000 0.196 147 E C 2.207 178.573 176.600 -0.390 0.000 1.000 147 E CA 1.755 57.857 56.400 -0.496 0.000 0.804 147 E CB -0.255 28.566 29.700 -1.465 0.000 0.740 147 E HN 0.449 nan 8.360 nan 0.000 0.454 148 K N 0.057 120.288 120.400 -0.282 0.000 2.057 148 K HA -0.101 4.220 4.320 0.001 0.000 0.207 148 K C 2.075 178.725 176.600 0.083 0.000 1.049 148 K CA 1.222 57.570 56.287 0.102 0.000 0.931 148 K CB -0.132 32.510 32.500 0.237 0.000 0.714 148 K HN 0.157 nan 8.250 nan 0.000 0.440 149 A N 0.475 123.312 122.820 0.029 0.000 1.930 149 A HA -0.092 4.229 4.320 0.001 0.000 0.217 149 A C 2.202 179.800 177.584 0.024 0.000 1.175 149 A CA 1.495 53.534 52.037 0.003 0.000 0.627 149 A CB -0.519 18.437 19.000 -0.074 0.000 0.815 149 A HN 0.170 nan 8.150 nan 0.000 0.443 150 V N -0.173 119.767 119.914 0.044 0.000 2.307 150 V HA -0.212 3.908 4.120 0.001 0.000 0.245 150 V C 3.068 179.340 176.094 0.297 0.000 1.045 150 V CA 1.854 64.230 62.300 0.126 0.000 1.024 150 V CB -1.253 30.662 31.823 0.154 0.000 0.651 150 V HN 0.598 nan 8.190 nan 0.000 0.449 151 A N 0.543 123.512 122.820 0.249 0.000 1.940 151 A HA -0.244 4.077 4.320 0.001 0.000 0.219 151 A C 1.968 179.695 177.584 0.239 0.000 1.176 151 A CA 2.235 54.436 52.037 0.273 0.000 0.631 151 A CB -0.662 18.483 19.000 0.241 0.000 0.814 151 A HN 0.609 nan 8.150 nan 0.000 0.446 152 N N -1.574 117.237 118.700 0.185 0.000 2.409 152 N HA -0.012 4.729 4.740 0.001 0.000 0.179 152 N C 1.218 176.797 175.510 0.116 0.000 1.032 152 N CA 0.927 54.057 53.050 0.134 0.000 0.898 152 N CB -0.467 38.080 38.487 0.101 0.000 0.971 152 N HN 0.591 nan 8.380 nan 0.000 0.441 153 F N 0.459 120.383 119.950 -0.043 0.000 2.149 153 F HA 0.154 4.682 4.527 0.002 0.000 0.294 153 F C 0.388 176.055 175.800 -0.223 0.000 1.095 153 F CA 0.514 58.397 58.000 -0.195 0.000 1.276 153 F CB -0.104 38.681 39.000 -0.359 0.000 1.023 153 F HN -0.251 nan 8.300 nan 0.000 0.480 154 F N 0.473 120.505 119.950 0.136 0.000 2.378 154 F HA 0.197 4.725 4.527 0.001 0.000 0.319 154 F C 1.347 177.143 175.800 -0.007 0.000 1.155 154 F CA -0.355 57.658 58.000 0.022 0.000 1.157 154 F CB 0.430 39.547 39.000 0.194 0.000 1.252 154 F HN -0.113 nan 8.300 nan 0.000 0.550 155 S N 0.547 116.355 115.700 0.181 0.000 3.266 155 S HA 0.558 5.029 4.470 0.001 0.000 0.209 155 S C 0.081 174.755 174.600 0.123 0.000 1.409 155 S CA -0.042 58.218 58.200 0.099 0.000 1.179 155 S CB -0.897 62.319 63.200 0.026 0.000 1.218 155 S HN 1.387 nan 8.310 nan 0.000 0.514 156 G N 0.804 109.712 108.800 0.181 0.000 2.712 156 G HA2 0.248 4.209 3.960 0.001 0.000 0.686 156 G HA3 0.248 4.209 3.960 0.001 0.000 0.686 156 G C -0.492 174.492 174.900 0.140 0.000 1.181 156 G CA -0.506 44.687 45.100 0.155 0.000 0.762 156 G HN 1.726 nan 8.290 nan 0.000 0.641 157 S N -1.218 114.567 115.700 0.143 0.000 2.727 157 S HA 0.745 5.216 4.470 0.001 0.000 0.278 157 S C -0.763 173.934 174.600 0.162 0.000 1.186 157 S CA -0.279 57.993 58.200 0.121 0.000 0.836 157 S CB 1.868 65.150 63.200 0.137 0.000 1.186 157 S HN 2.279 nan 8.310 nan 0.000 0.499 158 c N 1.736 120.458 118.600 0.203 0.000 2.321 158 c HA 0.835 5.406 4.570 0.001 0.000 0.323 158 c C 0.187 174.443 174.090 0.276 0.000 1.191 158 c CA 0.143 56.605 56.329 0.223 0.000 1.455 158 c CB -0.756 41.883 42.510 0.214 0.000 2.083 158 c HN 1.078 nan 8.230 nan 0.000 0.442 159 A N 8.011 130.937 122.820 0.176 0.000 2.786 159 A HA 0.615 4.936 4.320 0.001 0.000 0.346 159 A C -2.666 174.955 177.584 0.061 0.000 1.265 159 A CA -1.186 50.888 52.037 0.062 0.000 0.858 159 A CB -0.054 18.882 19.000 -0.107 0.000 1.118 159 A HN 0.713 nan 8.150 nan 0.000 0.482 160 P HA 0.188 nan 4.420 nan 0.000 0.264 160 P C 0.488 177.877 177.300 0.149 0.000 1.183 160 P CA 0.443 63.669 63.100 0.210 0.000 0.763 160 P CB 0.204 32.119 31.700 0.359 0.000 0.807 161 c N 0.978 119.669 118.600 0.151 0.000 5.461 161 c HA -0.108 4.463 4.570 0.001 0.000 0.227 161 c C 1.253 175.369 174.090 0.044 0.000 1.350 161 c CA 0.241 56.644 56.329 0.124 0.000 1.285 161 c CB -2.435 40.208 42.510 0.222 0.000 2.111 161 c HN 0.787 nan 8.230 nan 0.000 0.625 162 A N 0.652 123.475 122.820 0.005 0.000 2.346 162 A HA 0.477 4.798 4.320 0.001 0.000 0.252 162 A C 0.164 177.805 177.584 0.096 0.000 1.089 162 A CA 0.762 52.801 52.037 0.005 0.000 0.797 162 A CB 0.148 19.124 19.000 -0.040 0.000 1.047 162 A HN 0.481 nan 8.150 nan 0.000 0.494 163 D N 0.794 121.305 120.400 0.185 0.000 2.374 163 D HA 0.333 4.974 4.640 0.001 0.000 0.240 163 D C 1.389 177.766 176.300 0.130 0.000 1.229 163 D CA 0.747 54.831 54.000 0.141 0.000 0.895 163 D CB 0.712 41.583 40.800 0.118 0.000 1.046 163 D HN 0.471 nan 8.370 nan 0.000 0.498 164 G N 2.582 111.429 108.800 0.079 0.000 2.422 164 G HA2 -0.277 3.684 3.960 0.001 0.000 0.218 164 G HA3 -0.277 3.684 3.960 0.001 0.000 0.218 164 G C 1.404 176.312 174.900 0.014 0.000 1.146 164 G CA 1.356 46.496 45.100 0.067 0.000 0.769 164 G HN 0.588 nan 8.290 nan 0.000 0.547 165 T N -2.675 111.862 114.554 -0.028 0.000 3.072 165 T HA 0.045 4.396 4.350 0.001 0.000 0.266 165 T C 1.530 176.137 174.700 -0.155 0.000 1.127 165 T CA 1.530 63.590 62.100 -0.067 0.000 1.107 165 T CB 0.134 68.967 68.868 -0.058 0.000 0.910 165 T HN 0.110 nan 8.240 nan 0.000 0.513 166 D N 0.116 120.346 120.400 -0.283 0.000 2.514 166 D HA 0.235 4.876 4.640 0.001 0.000 0.249 166 D C -0.432 175.364 176.300 -0.840 0.000 1.036 166 D CA 0.201 53.804 54.000 -0.662 0.000 0.911 166 D CB 0.382 40.572 40.800 -1.017 0.000 1.145 166 D HN 0.510 nan 8.370 nan 0.000 0.495 167 F N -0.076 119.900 119.950 0.043 0.000 2.622 167 F HA 0.367 4.895 4.527 0.001 0.000 0.338 167 F C -1.939 173.900 175.800 0.065 0.000 1.334 167 F CA -1.838 56.198 58.000 0.061 0.000 1.179 167 F CB 1.644 40.688 39.000 0.074 0.000 1.471 167 F HN -0.211 nan 8.300 nan 0.000 0.576 168 P HA -0.202 nan 4.420 nan 0.000 0.219 168 P C 1.663 179.046 177.300 0.138 0.000 1.146 168 P CA 1.283 64.449 63.100 0.111 0.000 0.808 168 P CB 0.277 32.018 31.700 0.068 0.000 0.779 169 Q N -0.690 119.208 119.800 0.164 0.000 2.364 169 Q HA -0.035 4.306 4.340 0.001 0.000 0.207 169 Q C 1.645 177.756 176.000 0.185 0.000 0.970 169 Q CA 0.645 56.546 55.803 0.163 0.000 0.888 169 Q CB -0.531 28.307 28.738 0.167 0.000 0.951 169 Q HN 0.251 nan 8.270 nan 0.000 0.469 170 L N -0.856 120.491 121.223 0.207 0.000 2.610 170 L HA -0.021 4.320 4.340 0.001 0.000 0.232 170 L C 0.686 177.654 176.870 0.163 0.000 1.149 170 L CA -0.061 54.894 54.840 0.192 0.000 0.872 170 L CB 0.347 42.512 42.059 0.177 0.000 0.992 170 L HN 0.324 nan 8.230 nan 0.000 0.447 171 c N -1.518 117.174 118.600 0.153 0.000 3.098 171 c HA 0.108 4.678 4.570 0.001 0.000 0.265 171 c C 2.052 176.220 174.090 0.130 0.000 1.572 171 c CA -0.645 55.767 56.329 0.139 0.000 1.788 171 c CB -0.217 42.365 42.510 0.120 0.000 2.982 171 c HN 0.485 nan 8.230 nan 0.000 0.532 172 Q N 0.790 120.667 119.800 0.130 0.000 2.084 172 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 172 Q C 1.591 177.663 176.000 0.120 0.000 0.978 172 Q CA 1.504 57.374 55.803 0.112 0.000 0.844 172 Q CB 0.088 28.889 28.738 0.105 0.000 0.898 172 Q HN 0.481 nan 8.270 nan 0.000 0.426 173 L N -0.382 120.923 121.223 0.137 0.000 2.492 173 L HA 0.024 4.365 4.340 0.001 0.000 0.223 173 L C 0.773 177.811 176.870 0.280 0.000 1.132 173 L CA 0.469 55.410 54.840 0.169 0.000 0.850 173 L CB 0.036 42.153 42.059 0.097 0.000 0.966 173 L HN 0.473 nan 8.230 nan 0.000 0.454 174 c N -3.753 114.984 118.600 0.228 0.000 3.430 174 c HA 0.483 5.053 4.570 0.001 0.000 0.268 174 c C -2.664 171.507 174.090 0.136 0.000 1.101 174 c CA -2.234 54.220 56.329 0.209 0.000 1.286 174 c CB -0.257 42.423 42.510 0.283 0.000 1.795 174 c HN 0.019 nan 8.230 nan 0.000 0.569 175 P HA 0.269 nan 4.420 nan 0.000 0.261 175 P C 1.325 178.665 177.300 0.066 0.000 1.165 175 P CA 2.866 66.012 63.100 0.077 0.000 0.759 175 P CB 0.258 31.992 31.700 0.058 0.000 0.772 176 G N 2.477 111.316 108.800 0.064 0.000 2.217 176 G HA2 -0.334 3.626 3.960 0.001 0.000 0.246 176 G HA3 -0.334 3.626 3.960 0.001 0.000 0.246 176 G C 0.436 175.376 174.900 0.068 0.000 0.990 176 G CA -0.222 44.910 45.100 0.053 0.000 0.627 176 G HN 0.703 nan 8.290 nan 0.000 0.522 177 c N 1.042 119.698 118.600 0.095 0.000 3.200 177 c HA 0.058 4.629 4.570 0.001 0.000 0.263 177 c C 1.795 175.951 174.090 0.110 0.000 1.345 177 c CA 0.517 56.916 56.329 0.117 0.000 2.274 177 c CB -2.055 40.519 42.510 0.107 0.000 1.459 177 c HN 1.857 nan 8.230 nan 0.000 0.501 178 G N 0.404 109.263 108.800 0.099 0.000 2.380 178 G HA2 0.286 4.247 3.960 0.001 0.000 0.242 178 G HA3 0.286 4.247 3.960 0.001 0.000 0.242 178 G C 0.476 175.420 174.900 0.073 0.000 1.298 178 G CA 0.287 45.419 45.100 0.054 0.000 0.878 178 G HN 1.019 nan 8.290 nan 0.000 0.542 179 c N 3.521 122.126 118.600 0.009 0.000 2.339 179 c HA 0.697 5.268 4.570 0.001 0.000 0.361 179 c C 0.891 174.783 174.090 -0.329 0.000 1.378 179 c CA 0.003 56.357 56.329 0.043 0.000 1.763 179 c CB -2.789 39.790 42.510 0.116 0.000 2.632 179 c HN 0.990 nan 8.230 nan 0.000 0.576 180 S N -1.229 113.960 115.700 -0.852 0.000 2.636 180 S HA 0.261 4.732 4.470 0.001 0.000 0.266 180 S C 0.587 174.586 174.600 -1.002 0.000 1.147 180 S CA 0.394 57.954 58.200 -1.068 0.000 0.815 180 S CB 0.522 63.481 63.200 -0.401 0.000 1.119 180 S HN 0.501 nan 8.310 nan 0.000 0.470 181 T N -0.278 113.982 114.554 -0.491 0.000 3.051 181 T HA 0.026 4.377 4.350 0.001 0.000 0.269 181 T C 1.635 176.383 174.700 0.080 0.000 1.127 181 T CA 0.981 63.079 62.100 -0.003 0.000 1.107 181 T CB -0.660 68.360 68.868 0.254 0.000 0.898 181 T HN 0.416 nan 8.240 nan 0.000 0.517 182 L N 1.790 122.993 121.223 -0.034 0.000 2.079 182 L HA 0.110 4.451 4.340 0.001 0.000 0.210 182 L C 1.256 178.126 176.870 0.000 0.000 1.081 182 L CA 0.979 55.810 54.840 -0.015 0.000 0.752 182 L CB -1.391 40.621 42.059 -0.078 0.000 0.896 182 L HN 0.410 nan 8.230 nan 0.000 0.433 183 N N 0.434 119.126 118.700 -0.014 0.000 2.420 183 N HA -0.035 4.706 4.740 0.001 0.000 0.262 183 N C 1.055 176.621 175.510 0.094 0.000 1.144 183 N CA 0.144 53.219 53.050 0.040 0.000 0.952 183 N CB 0.752 39.297 38.487 0.096 0.000 1.081 183 N HN 0.393 nan 8.380 nan 0.000 0.480 184 Q N 3.083 122.863 119.800 -0.034 0.000 2.369 184 Q HA -0.104 4.237 4.340 0.001 0.000 0.206 184 Q C -0.155 175.872 176.000 0.044 0.000 0.963 184 Q CA 1.270 57.037 55.803 -0.060 0.000 0.894 184 Q CB -0.110 28.489 28.738 -0.232 0.000 0.965 184 Q HN 0.609 nan 8.270 nan 0.000 0.475 185 Y N -0.188 120.216 120.300 0.173 0.000 2.571 185 Y HA 0.286 4.837 4.550 0.001 0.000 0.275 185 Y C -0.231 175.792 175.900 0.205 0.000 1.179 185 Y CA -1.990 56.206 58.100 0.161 0.000 1.242 185 Y CB -0.245 38.289 38.460 0.123 0.000 1.126 185 Y HN 0.155 nan 8.280 nan 0.000 0.524 186 F N 0.884 120.963 119.950 0.216 0.000 2.389 186 F HA 0.558 5.086 4.527 0.001 0.000 0.337 186 F C 1.003 176.893 175.800 0.151 0.000 1.112 186 F CA 0.626 58.724 58.000 0.164 0.000 1.192 186 F CB 0.464 39.542 39.000 0.130 0.000 1.185 186 F HN 0.289 nan 8.300 nan 0.000 0.552 187 G N 4.243 112.519 108.800 -0.873 0.000 2.782 187 G HA2 -0.346 3.615 3.960 0.001 0.000 0.228 187 G HA3 -0.346 3.615 3.960 0.001 0.000 0.228 187 G C -0.191 174.598 174.900 -0.185 0.000 1.372 187 G CA 0.086 44.821 45.100 -0.608 0.000 0.862 187 G HN 0.799 nan 8.290 nan 0.000 0.547 188 Y N 0.967 121.251 120.300 -0.026 0.000 2.114 188 Y HA -0.068 4.483 4.550 0.001 0.000 0.284 188 Y C 3.448 179.397 175.900 0.082 0.000 1.143 188 Y CA 2.892 61.010 58.100 0.031 0.000 1.135 188 Y CB -0.795 37.659 38.460 -0.009 0.000 0.980 188 Y HN 0.872 nan 8.280 nan 0.000 0.499 189 S N -0.376 115.481 115.700 0.262 0.000 2.402 189 S HA -0.091 4.380 4.470 0.001 0.000 0.229 189 S C 2.307 177.076 174.600 0.281 0.000 1.021 189 S CA 1.102 59.446 58.200 0.240 0.000 0.974 189 S CB -1.039 62.269 63.200 0.179 0.000 0.800 189 S HN 0.447 nan 8.310 nan 0.000 0.484 190 G N 1.232 110.182 108.800 0.251 0.000 2.404 190 G HA2 0.106 4.066 3.960 0.001 0.000 0.215 190 G HA3 0.106 4.066 3.960 0.001 0.000 0.215 190 G C 1.736 176.806 174.900 0.283 0.000 1.174 190 G CA 0.715 45.997 45.100 0.304 0.000 0.780 190 G HN 0.795 nan 8.290 nan 0.000 0.537 191 A N 0.219 123.156 122.820 0.195 0.000 1.972 191 A HA 0.067 4.388 4.320 0.001 0.000 0.219 191 A C 2.145 179.786 177.584 0.094 0.000 1.169 191 A CA 1.544 53.652 52.037 0.120 0.000 0.635 191 A CB -0.500 18.575 19.000 0.125 0.000 0.810 191 A HN 0.389 nan 8.150 nan 0.000 0.446 192 F N 0.553 120.521 119.950 0.031 0.000 2.146 192 F HA -0.065 4.463 4.527 0.001 0.000 0.298 192 F C 2.095 177.894 175.800 -0.002 0.000 1.096 192 F CA 1.993 59.986 58.000 -0.011 0.000 1.275 192 F CB -0.267 38.716 39.000 -0.028 0.000 1.008 192 F HN 0.185 nan 8.300 nan 0.000 0.480 193 K N -0.395 120.006 120.400 0.001 0.000 2.103 193 K HA -0.244 4.077 4.320 0.001 0.000 0.207 193 K C 2.469 178.969 176.600 -0.166 0.000 1.048 193 K CA 1.488 57.758 56.287 -0.028 0.000 0.930 193 K CB -0.775 31.881 32.500 0.260 0.000 0.716 193 K HN 0.484 nan 8.250 nan 0.000 0.444 194 c N 0.652 119.011 118.600 -0.401 0.000 2.413 194 c HA -0.123 4.447 4.570 0.001 0.000 0.277 194 c C 2.452 176.265 174.090 -0.462 0.000 1.265 194 c CA 0.974 56.757 56.329 -0.911 0.000 1.752 194 c CB -0.889 41.096 42.510 -0.874 0.000 1.998 194 c HN 0.628 nan 8.230 nan 0.000 0.489 195 L N 1.502 122.518 121.223 -0.345 0.000 2.049 195 L HA 0.020 4.361 4.340 0.001 0.000 0.203 195 L C 2.587 179.316 176.870 -0.235 0.000 1.074 195 L CA 2.376 57.068 54.840 -0.248 0.000 0.749 195 L CB -1.143 40.811 42.059 -0.175 0.000 0.907 195 L HN 0.375 nan 8.230 nan 0.000 0.439 196 K N -0.494 119.658 120.400 -0.413 0.000 2.020 196 K HA -0.248 4.073 4.320 0.001 0.000 0.212 196 K C 1.562 178.091 176.600 -0.119 0.000 1.050 196 K CA 2.122 58.246 56.287 -0.271 0.000 0.929 196 K CB -0.349 31.878 32.500 -0.455 0.000 0.714 196 K HN 0.383 nan 8.250 nan 0.000 0.443 197 D N -0.670 119.668 120.400 -0.103 0.000 2.351 197 D HA -0.048 4.593 4.640 0.001 0.000 0.216 197 D C 1.038 177.317 176.300 -0.034 0.000 0.968 197 D CA 1.297 55.284 54.000 -0.022 0.000 0.899 197 D CB -0.014 40.827 40.800 0.068 0.000 0.907 197 D HN 0.627 nan 8.370 nan 0.000 0.514 198 G N -0.002 108.752 108.800 -0.076 0.000 2.136 198 G HA2 -0.320 3.641 3.960 0.001 0.000 0.242 198 G HA3 -0.320 3.641 3.960 0.001 0.000 0.242 198 G C 1.208 176.073 174.900 -0.057 0.000 0.989 198 G CA 0.726 45.789 45.100 -0.062 0.000 0.682 198 G HN 0.515 nan 8.290 nan 0.000 0.522 199 A N -0.478 122.287 122.820 -0.091 0.000 1.897 199 A HA 0.550 4.871 4.320 0.001 0.000 0.215 199 A C 1.752 179.277 177.584 -0.099 0.000 1.181 199 A CA 2.240 54.226 52.037 -0.084 0.000 0.620 199 A CB -0.181 18.733 19.000 -0.144 0.000 0.821 199 A HN 1.901 nan 8.150 nan 0.000 0.443 200 G N -1.981 106.730 108.800 -0.148 0.000 2.511 200 G HA2 0.462 4.423 3.960 0.001 0.000 0.318 200 G HA3 0.462 4.423 3.960 0.001 0.000 0.318 200 G C -0.501 174.346 174.900 -0.088 0.000 1.210 200 G CA -0.094 44.930 45.100 -0.126 0.000 0.969 200 G HN 0.061 nan 8.290 nan 0.000 0.484 201 D N -1.108 119.254 120.400 -0.063 0.000 2.305 201 D HA 0.040 4.681 4.640 0.001 0.000 0.206 201 D C 0.434 176.802 176.300 0.112 0.000 0.974 201 D CA 0.801 54.824 54.000 0.038 0.000 0.871 201 D CB 1.385 42.172 40.800 -0.021 0.000 0.947 201 D HN 0.131 nan 8.370 nan 0.000 0.516 202 V N -0.007 119.875 119.914 -0.053 0.000 2.932 202 V HA 0.648 4.769 4.120 0.001 0.000 0.307 202 V C -1.845 174.024 176.094 -0.374 0.000 1.147 202 V CA -0.770 61.433 62.300 -0.163 0.000 0.951 202 V CB 2.094 33.799 31.823 -0.197 0.000 1.031 202 V HN 0.028 nan 8.190 nan 0.000 0.426 203 A N 5.740 128.350 122.820 -0.350 0.000 2.319 203 A HA 0.845 5.166 4.320 0.001 0.000 0.310 203 A C -1.214 176.195 177.584 -0.291 0.000 1.152 203 A CA -0.376 51.498 52.037 -0.271 0.000 0.783 203 A CB 0.779 19.766 19.000 -0.023 0.000 1.184 203 A HN 0.749 nan 8.150 nan 0.000 0.474 204 F N 3.017 122.959 119.950 -0.012 0.000 2.375 204 F HA 0.469 4.997 4.527 0.002 0.000 0.362 204 F C 0.727 176.620 175.800 0.156 0.000 1.129 204 F CA -0.038 58.002 58.000 0.067 0.000 1.154 204 F CB 1.048 40.062 39.000 0.022 0.000 1.205 204 F HN 0.517 nan 8.300 nan 0.000 0.513 205 V N -0.454 119.668 119.914 0.347 0.000 3.076 205 V HA 0.557 4.678 4.120 0.001 0.000 0.311 205 V C -0.484 175.835 176.094 0.375 0.000 1.346 205 V CA -1.296 61.251 62.300 0.411 0.000 1.056 205 V CB 1.499 33.521 31.823 0.331 0.000 1.093 205 V HN 0.538 nan 8.190 nan 0.000 0.468 206 E N -0.162 120.203 120.200 0.275 0.000 2.374 206 E HA 0.194 4.545 4.350 0.001 0.000 0.260 206 E C 1.063 177.699 176.600 0.059 0.000 1.101 206 E CA 0.326 56.754 56.400 0.048 0.000 0.907 206 E CB 0.849 30.148 29.700 -0.668 0.000 1.014 206 E HN 0.989 nan 8.360 nan 0.000 0.427 207 H N 0.854 119.852 119.070 -0.120 0.000 2.456 207 H HA -0.048 4.509 4.556 0.002 0.000 0.296 207 H C 1.287 176.473 175.328 -0.237 0.000 1.079 207 H CA 1.058 56.966 56.048 -0.234 0.000 1.322 207 H CB 0.159 29.587 29.762 -0.556 0.000 1.388 207 H HN 0.372 nan 8.280 nan 0.000 0.538 208 S N -0.032 115.504 115.700 -0.274 0.000 2.524 208 S HA -0.020 4.450 4.470 0.001 0.000 0.216 208 S C 1.745 176.230 174.600 -0.191 0.000 0.987 208 S CA 0.400 58.402 58.200 -0.330 0.000 0.909 208 S CB 0.013 62.917 63.200 -0.493 0.000 0.781 208 S HN 0.391 nan 8.310 nan 0.000 0.521 209 T N 3.315 117.713 114.554 -0.260 0.000 2.684 209 T HA -0.045 4.306 4.350 0.001 0.000 0.267 209 T C 1.590 176.003 174.700 -0.480 0.000 1.036 209 T CA 1.578 63.494 62.100 -0.307 0.000 1.148 209 T CB -0.507 68.240 68.868 -0.202 0.000 0.863 209 T HN 0.448 nan 8.240 nan 0.000 0.436 210 I N 0.088 120.292 120.570 -0.611 0.000 2.208 210 I HA -0.180 3.991 4.170 0.001 0.000 0.245 210 I C 1.743 177.426 176.117 -0.723 0.000 1.097 210 I CA 1.556 62.258 61.300 -0.997 0.000 1.363 210 I CB -0.143 37.304 38.000 -0.922 0.000 1.051 210 I HN 0.165 nan 8.210 nan 0.000 0.413 211 F N 0.865 120.583 119.950 -0.386 0.000 2.293 211 F HA -0.150 4.378 4.527 0.001 0.000 0.300 211 F C 2.475 178.128 175.800 -0.245 0.000 1.086 211 F CA 0.876 58.713 58.000 -0.273 0.000 1.375 211 F CB -0.414 38.440 39.000 -0.244 0.000 1.045 211 F HN 0.077 nan 8.300 nan 0.000 0.516 212 E N -0.241 119.892 120.200 -0.111 0.000 2.285 212 E HA -0.054 4.297 4.350 0.001 0.000 0.194 212 E C 1.007 177.536 176.600 -0.118 0.000 0.997 212 E CA 0.649 56.979 56.400 -0.118 0.000 0.845 212 E CB -0.236 29.380 29.700 -0.140 0.000 0.782 212 E HN 0.474 nan 8.360 nan 0.000 0.491 213 N N -0.118 118.462 118.700 -0.201 0.000 2.200 213 N HA 0.062 4.803 4.740 0.001 0.000 0.224 213 N C -0.450 175.017 175.510 -0.071 0.000 1.179 213 N CA -0.008 52.970 53.050 -0.121 0.000 0.877 213 N CB 1.491 39.897 38.487 -0.135 0.000 1.072 213 N HN -0.022 nan 8.380 nan 0.000 0.519 214 L N 0.918 122.067 121.223 -0.122 0.000 2.673 214 L HA 0.313 4.654 4.340 0.001 0.000 0.255 214 L C 0.756 177.588 176.870 -0.064 0.000 1.015 214 L CA -0.039 54.753 54.840 -0.080 0.000 0.930 214 L CB 0.645 42.608 42.059 -0.160 0.000 1.185 214 L HN -0.102 nan 8.230 nan 0.000 0.457 215 A N 3.556 126.365 122.820 -0.019 0.000 1.940 215 A HA -0.051 4.270 4.320 0.001 0.000 0.219 215 A C 0.930 178.517 177.584 0.005 0.000 1.176 215 A CA 1.194 53.229 52.037 -0.003 0.000 0.631 215 A CB -0.194 18.808 19.000 0.003 0.000 0.814 215 A HN 0.718 nan 8.150 nan 0.000 0.446 216 N N -0.256 118.447 118.700 0.006 0.000 2.422 216 N HA 0.133 4.874 4.740 0.001 0.000 0.266 216 N C 0.494 176.010 175.510 0.011 0.000 1.007 216 N CA -0.207 52.852 53.050 0.015 0.000 0.941 216 N CB 1.341 39.841 38.487 0.023 0.000 1.115 216 N HN 0.379 nan 8.380 nan 0.000 0.492 217 K N 2.744 123.154 120.400 0.018 0.000 2.218 217 K HA -0.217 4.104 4.320 0.001 0.000 0.205 217 K C 1.654 178.268 176.600 0.023 0.000 1.046 217 K CA 1.273 57.571 56.287 0.018 0.000 0.933 217 K CB 0.058 32.580 32.500 0.036 0.000 0.728 217 K HN 0.624 nan 8.250 nan 0.000 0.454 218 A N 1.986 124.822 122.820 0.027 0.000 1.841 218 A HA -0.207 4.113 4.320 0.001 0.000 0.216 218 A C 1.609 179.222 177.584 0.048 0.000 1.199 218 A CA 2.070 54.125 52.037 0.030 0.000 0.621 218 A CB -0.667 18.349 19.000 0.026 0.000 0.835 218 A HN 0.451 nan 8.150 nan 0.000 0.445 219 D N -1.000 119.439 120.400 0.065 0.000 2.348 219 D HA -0.056 4.585 4.640 0.001 0.000 0.216 219 D C 1.935 178.357 176.300 0.203 0.000 0.970 219 D CA 0.582 54.655 54.000 0.122 0.000 0.889 219 D CB -0.252 40.629 40.800 0.134 0.000 0.912 219 D HN 0.442 nan 8.370 nan 0.000 0.524 220 R N 0.423 120.987 120.500 0.106 0.000 2.161 220 R HA -0.035 4.306 4.340 0.001 0.000 0.213 220 R C 0.855 177.226 176.300 0.118 0.000 1.055 220 R CA 0.445 56.592 56.100 0.078 0.000 0.996 220 R CB 0.277 30.515 30.300 -0.104 0.000 0.901 220 R HN 0.000 nan 8.270 nan 0.000 0.456 221 D N 0.609 121.055 120.400 0.077 0.000 2.392 221 D HA -0.096 4.544 4.640 0.001 0.000 0.228 221 D C 1.365 177.692 176.300 0.044 0.000 1.003 221 D CA 0.730 54.761 54.000 0.051 0.000 0.917 221 D CB 0.188 41.003 40.800 0.026 0.000 0.890 221 D HN 0.095 nan 8.370 nan 0.000 0.532 222 Q N -0.587 119.258 119.800 0.075 0.000 2.424 222 Q HA 0.023 4.363 4.340 0.001 0.000 0.204 222 Q C -0.112 175.746 176.000 -0.237 0.000 0.933 222 Q CA 0.427 56.170 55.803 -0.100 0.000 0.929 222 Q CB 0.235 28.861 28.738 -0.187 0.000 1.037 222 Q HN 0.389 nan 8.270 nan 0.000 0.511 223 Y N 0.384 120.675 120.300 -0.015 0.000 2.524 223 Y HA 0.389 4.940 4.550 0.001 0.000 0.344 223 Y C 0.516 176.400 175.900 -0.026 0.000 1.012 223 Y CA -1.279 56.815 58.100 -0.011 0.000 1.068 223 Y CB 1.345 39.826 38.460 0.035 0.000 1.249 223 Y HN -0.084 nan 8.280 nan 0.000 0.468 224 E N 1.033 121.308 120.200 0.126 0.000 2.445 224 E HA 0.757 5.108 4.350 0.001 0.000 0.273 224 E C -1.842 174.797 176.600 0.065 0.000 0.961 224 E CA -1.138 55.300 56.400 0.065 0.000 0.807 224 E CB 2.173 31.876 29.700 0.006 0.000 1.362 224 E HN 0.466 nan 8.360 nan 0.000 0.453 225 L N 0.651 121.909 121.223 0.058 0.000 2.331 225 L HA 0.388 4.729 4.340 0.001 0.000 0.275 225 L C -0.635 176.263 176.870 0.047 0.000 1.022 225 L CA -1.340 53.543 54.840 0.073 0.000 0.812 225 L CB 0.931 43.060 42.059 0.118 0.000 1.257 225 L HN 0.357 nan 8.230 nan 0.000 0.435 226 L N 1.951 123.210 121.223 0.060 0.000 2.313 226 L HA 0.252 4.593 4.340 0.001 0.000 0.282 226 L C -0.243 176.676 176.870 0.082 0.000 1.092 226 L CA 0.242 55.119 54.840 0.061 0.000 0.831 226 L CB 0.640 42.762 42.059 0.105 0.000 1.159 226 L HN 0.671 nan 8.230 nan 0.000 0.442 227 c N 3.809 122.441 118.600 0.053 0.000 2.398 227 c HA 0.235 4.806 4.570 0.001 0.000 0.364 227 c C 2.202 176.317 174.090 0.041 0.000 1.219 227 c CA -0.895 55.459 56.329 0.041 0.000 2.312 227 c CB 0.974 43.494 42.510 0.016 0.000 2.428 227 c HN 0.826 nan 8.230 nan 0.000 0.564 228 L N 1.618 122.852 121.223 0.018 0.000 2.187 228 L HA -0.135 4.206 4.340 0.001 0.000 0.213 228 L C 1.742 178.622 176.870 0.017 0.000 1.100 228 L CA 1.506 56.355 54.840 0.016 0.000 0.765 228 L CB -0.243 41.802 42.059 -0.022 0.000 0.904 228 L HN 0.815 nan 8.230 nan 0.000 0.437 229 D N -1.716 118.689 120.400 0.008 0.000 2.561 229 D HA -0.052 4.589 4.640 0.001 0.000 0.232 229 D C -0.120 176.190 176.300 0.017 0.000 1.198 229 D CA -0.213 53.792 54.000 0.009 0.000 0.826 229 D CB -0.300 40.499 40.800 -0.003 0.000 0.992 229 D HN 0.145 nan 8.370 nan 0.000 0.490 230 N N 0.686 119.405 118.700 0.032 0.000 2.708 230 N HA -0.156 4.585 4.740 0.001 0.000 0.249 230 N C -0.253 175.269 175.510 0.021 0.000 1.097 230 N CA 1.536 54.609 53.050 0.038 0.000 0.710 230 N CB -1.920 36.592 38.487 0.041 0.000 1.032 230 N HN 0.678 nan 8.380 nan 0.000 0.551 231 T N -3.090 111.472 114.554 0.013 0.000 2.940 231 T HA 0.746 5.097 4.350 0.001 0.000 0.288 231 T C 0.255 174.951 174.700 -0.006 0.000 1.045 231 T CA -0.939 61.161 62.100 -0.001 0.000 1.018 231 T CB 2.523 71.389 68.868 -0.003 0.000 1.151 231 T HN 0.127 nan 8.240 nan 0.000 0.529 232 R N 0.216 120.704 120.500 -0.020 0.000 2.711 232 R HA 0.726 5.066 4.340 0.001 0.000 0.284 232 R C -0.655 175.638 176.300 -0.011 0.000 0.968 232 R CA -0.985 55.100 56.100 -0.024 0.000 0.924 232 R CB 1.955 32.220 30.300 -0.058 0.000 1.162 232 R HN 0.580 nan 8.270 nan 0.000 0.465 233 K N 1.601 122.003 120.400 0.003 0.000 2.508 233 K HA 0.402 4.723 4.320 0.001 0.000 0.260 233 K C -2.736 173.878 176.600 0.024 0.000 0.949 233 K CA -2.154 54.139 56.287 0.009 0.000 0.834 233 K CB 2.491 34.997 32.500 0.010 0.000 1.365 233 K HN 0.256 nan 8.250 nan 0.000 0.437 234 P HA -0.116 nan 4.420 nan 0.000 0.267 234 P C 0.888 178.229 177.300 0.068 0.000 1.201 234 P CA -0.179 62.943 63.100 0.037 0.000 0.775 234 P CB 0.472 32.188 31.700 0.027 0.000 0.854 235 V N -0.458 119.500 119.914 0.073 0.000 2.759 235 V HA -0.190 3.931 4.120 0.001 0.000 0.256 235 V C 1.011 177.274 176.094 0.281 0.000 1.080 235 V CA 2.113 64.478 62.300 0.108 0.000 1.101 235 V CB -1.485 30.308 31.823 -0.050 0.000 0.698 235 V HN 0.479 nan 8.190 nan 0.000 0.477 236 D N 0.090 120.642 120.400 0.253 0.000 2.340 236 D HA -0.018 4.623 4.640 0.001 0.000 0.220 236 D C 1.337 177.620 176.300 -0.028 0.000 1.039 236 D CA 0.427 54.630 54.000 0.337 0.000 0.866 236 D CB -0.397 40.592 40.800 0.315 0.000 0.913 236 D HN 0.616 nan 8.370 nan 0.000 0.523 237 E N -0.160 120.018 120.200 -0.037 0.000 2.411 237 E HA 0.048 4.399 4.350 0.001 0.000 0.204 237 E C 0.225 176.723 176.600 -0.171 0.000 1.059 237 E CA -0.393 55.906 56.400 -0.168 0.000 1.112 237 E CB -0.148 29.510 29.700 -0.070 0.000 1.168 237 E HN 0.530 nan 8.360 nan 0.000 0.445 238 Y N -0.417 119.905 120.300 0.038 0.000 2.333 238 Y HA -0.099 4.452 4.550 0.001 0.000 0.290 238 Y C 1.647 177.502 175.900 -0.075 0.000 1.144 238 Y CA 0.582 58.700 58.100 0.031 0.000 1.228 238 Y CB -0.334 38.185 38.460 0.098 0.000 0.985 238 Y HN -0.120 nan 8.280 nan 0.000 0.542 239 K N 0.179 120.298 120.400 -0.468 0.000 2.147 239 K HA -0.111 4.209 4.320 0.001 0.000 0.205 239 K C 0.286 176.864 176.600 -0.037 0.000 1.049 239 K CA 1.456 57.528 56.287 -0.358 0.000 0.936 239 K CB -0.080 32.192 32.500 -0.380 0.000 0.722 239 K HN 0.381 nan 8.250 nan 0.000 0.446 240 D N -0.886 119.481 120.400 -0.054 0.000 2.525 240 D HA 0.061 4.702 4.640 0.001 0.000 0.229 240 D C -0.614 175.678 176.300 -0.012 0.000 1.202 240 D CA 0.167 54.154 54.000 -0.021 0.000 0.828 240 D CB 0.388 41.161 40.800 -0.044 0.000 1.008 240 D HN 0.029 nan 8.370 nan 0.000 0.493 241 c N 2.582 121.211 118.600 0.048 0.000 2.890 241 c HA 0.124 4.695 4.570 0.001 0.000 0.264 241 c C -0.978 173.207 174.090 0.158 0.000 0.934 241 c CA -0.498 55.860 56.329 0.048 0.000 1.016 241 c CB -1.024 41.519 42.510 0.055 0.000 1.704 241 c HN 0.502 nan 8.230 nan 0.000 0.671 242 H N 0.591 119.712 119.070 0.086 0.000 2.949 242 H HA 0.617 5.174 4.556 0.001 0.000 0.356 242 H C -0.440 174.967 175.328 0.132 0.000 1.212 242 H CA -0.774 55.359 56.048 0.142 0.000 1.136 242 H CB 0.930 30.812 29.762 0.200 0.000 1.869 242 H HN 0.158 nan 8.280 nan 0.000 0.556 243 L N 0.382 121.749 121.223 0.239 0.000 2.249 243 L HA 0.422 4.763 4.340 0.001 0.000 0.207 243 L C 0.914 177.869 176.870 0.143 0.000 1.090 243 L CA 1.661 56.587 54.840 0.143 0.000 0.802 243 L CB -0.143 42.019 42.059 0.171 0.000 0.947 243 L HN 0.924 nan 8.230 nan 0.000 0.453 244 A N -1.738 121.251 122.820 0.282 0.000 2.549 244 A HA 0.500 4.820 4.320 0.001 0.000 0.291 244 A C -1.381 176.312 177.584 0.182 0.000 1.034 244 A CA -0.704 51.469 52.037 0.227 0.000 0.655 244 A CB 0.593 19.636 19.000 0.071 0.000 1.299 244 A HN -0.002 nan 8.150 nan 0.000 0.427 245 Q N 0.395 120.194 119.800 -0.001 0.000 2.274 245 Q HA 0.531 4.872 4.340 0.001 0.000 0.256 245 Q C -0.269 175.494 176.000 -0.395 0.000 0.927 245 Q CA -0.615 55.012 55.803 -0.293 0.000 0.939 245 Q CB 1.872 30.390 28.738 -0.367 0.000 1.201 245 Q HN 1.080 nan 8.270 nan 0.000 0.426 246 V N 0.074 119.637 119.914 -0.585 0.000 2.769 246 V HA 0.670 4.791 4.120 0.001 0.000 0.312 246 V C -2.775 172.959 176.094 -0.599 0.000 1.061 246 V CA -3.154 58.709 62.300 -0.729 0.000 0.931 246 V CB 1.638 32.981 31.823 -0.799 0.000 1.010 246 V HN 0.555 nan 8.190 nan 0.000 0.433 247 P HA 0.230 nan 4.420 nan 0.000 0.271 247 P C 0.057 177.479 177.300 0.204 0.000 1.216 247 P CA 0.166 63.192 63.100 -0.122 0.000 0.776 247 P CB 0.477 32.056 31.700 -0.203 0.000 0.881 248 S N 2.154 118.117 115.700 0.438 0.000 2.573 248 S HA 0.058 4.528 4.470 0.001 0.000 0.277 248 S C 0.155 175.217 174.600 0.770 0.000 1.346 248 S CA -0.365 58.307 58.200 0.786 0.000 1.034 248 S CB -0.319 63.322 63.200 0.735 0.000 0.879 248 S HN 0.422 nan 8.310 nan 0.000 0.528 249 H N 0.950 120.375 119.070 0.592 0.000 2.972 249 H HA 0.175 4.732 4.556 0.001 0.000 0.343 249 H C 0.125 175.716 175.328 0.439 0.000 1.054 249 H CA 0.177 56.508 56.048 0.473 0.000 1.412 249 H CB 0.401 30.422 29.762 0.433 0.000 1.385 249 H HN 0.616 nan 8.280 nan 0.000 0.600 250 T N 2.472 117.304 114.554 0.463 0.000 2.893 250 T HA 0.224 4.575 4.350 0.001 0.000 0.291 250 T C -0.165 174.699 174.700 0.272 0.000 1.028 250 T CA -0.878 61.425 62.100 0.337 0.000 0.995 250 T CB 1.923 70.895 68.868 0.173 0.000 1.051 250 T HN 0.230 nan 8.240 nan 0.000 0.470 251 V N 3.233 123.297 119.914 0.250 0.000 2.488 251 V HA 0.384 4.505 4.120 0.001 0.000 0.277 251 V C 0.579 176.705 176.094 0.053 0.000 1.046 251 V CA -0.474 61.933 62.300 0.179 0.000 0.986 251 V CB 0.545 32.503 31.823 0.226 0.000 0.989 251 V HN 0.774 nan 8.190 nan 0.000 0.475 252 V N 2.489 122.403 119.914 0.001 0.000 2.850 252 V HA 1.076 5.197 4.120 0.001 0.000 0.315 252 V C 0.010 176.064 176.094 -0.067 0.000 1.064 252 V CA -0.328 61.960 62.300 -0.020 0.000 0.979 252 V CB 1.486 33.317 31.823 0.012 0.000 1.039 252 V HN 1.162 nan 8.190 nan 0.000 0.452 253 A N 2.732 125.525 122.820 -0.046 0.000 2.588 253 A HA 0.794 5.115 4.320 0.001 0.000 0.290 253 A C -0.384 177.184 177.584 -0.026 0.000 1.136 253 A CA -1.193 50.813 52.037 -0.053 0.000 0.681 253 A CB 1.285 20.260 19.000 -0.041 0.000 1.282 253 A HN 0.900 nan 8.150 nan 0.000 0.421 254 R N 0.110 120.595 120.500 -0.025 0.000 2.641 254 R HA 0.323 4.664 4.340 0.001 0.000 0.269 254 R C 0.946 177.246 176.300 0.001 0.000 1.074 254 R CA 0.449 56.543 56.100 -0.010 0.000 1.133 254 R CB 0.626 30.918 30.300 -0.013 0.000 1.029 254 R HN 0.752 nan 8.270 nan 0.000 0.488 255 S N 1.759 117.465 115.700 0.011 0.000 2.368 255 S HA -0.044 4.427 4.470 0.001 0.000 0.224 255 S C 0.735 175.341 174.600 0.010 0.000 1.029 255 S CA 1.153 59.362 58.200 0.015 0.000 0.988 255 S CB 0.163 63.380 63.200 0.028 0.000 0.838 255 S HN 0.493 nan 8.310 nan 0.000 0.462 256 M N 1.605 121.209 119.600 0.007 0.000 2.077 256 M HA 0.357 4.838 4.480 0.001 0.000 0.348 256 M C 0.803 177.105 176.300 0.002 0.000 1.252 256 M CA -0.236 55.066 55.300 0.005 0.000 1.096 256 M CB 0.796 33.398 32.600 0.003 0.000 1.568 256 M HN 0.351 nan 8.290 nan 0.000 0.456 257 G N 2.734 111.537 108.800 0.005 0.000 2.412 257 G HA2 -0.235 3.726 3.960 0.001 0.000 0.297 257 G HA3 -0.235 3.726 3.960 0.001 0.000 0.297 257 G C 0.608 175.510 174.900 0.003 0.000 0.965 257 G CA 0.425 45.528 45.100 0.006 0.000 1.134 257 G HN 1.089 nan 8.290 nan 0.000 0.511 258 G N -0.669 108.133 108.800 0.004 0.000 3.189 258 G HA2 0.401 4.362 3.960 0.001 0.000 0.225 258 G HA3 0.401 4.362 3.960 0.001 0.000 0.225 258 G C 0.753 175.656 174.900 0.005 0.000 1.159 258 G CA 0.261 45.359 45.100 -0.003 0.000 0.763 258 G HN 0.986 nan 8.290 nan 0.000 0.549 259 K N 0.553 120.964 120.400 0.019 0.000 3.125 259 K HA -0.180 4.141 4.320 0.001 0.000 0.268 259 K C 1.548 178.182 176.600 0.057 0.000 1.078 259 K CA 0.722 57.030 56.287 0.036 0.000 0.775 259 K CB -1.028 31.492 32.500 0.033 0.000 1.253 259 K HN 0.613 nan 8.250 nan 0.000 0.486 260 E N 0.817 121.048 120.200 0.052 0.000 2.085 260 E HA -0.241 4.110 4.350 0.001 0.000 0.194 260 E C 1.060 177.735 176.600 0.125 0.000 0.994 260 E CA 2.199 58.640 56.400 0.068 0.000 0.801 260 E CB -0.131 29.592 29.700 0.038 0.000 0.743 260 E HN 0.697 nan 8.360 nan 0.000 0.453 261 D N 0.629 121.103 120.400 0.122 0.000 2.333 261 D HA -0.013 4.628 4.640 0.001 0.000 0.208 261 D C 2.137 178.555 176.300 0.196 0.000 0.984 261 D CA 0.071 54.180 54.000 0.182 0.000 0.873 261 D CB -0.471 40.408 40.800 0.133 0.000 0.935 261 D HN 0.195 nan 8.370 nan 0.000 0.521 262 L N 0.076 121.381 121.223 0.137 0.000 2.072 262 L HA 0.038 4.379 4.340 0.001 0.000 0.205 262 L C 2.342 179.294 176.870 0.137 0.000 1.079 262 L CA 0.788 55.697 54.840 0.114 0.000 0.752 262 L CB -0.092 42.015 42.059 0.080 0.000 0.906 262 L HN -0.069 nan 8.230 nan 0.000 0.436 263 I N -1.182 119.485 120.570 0.161 0.000 2.163 263 I HA -0.384 3.787 4.170 0.001 0.000 0.243 263 I C 2.329 178.589 176.117 0.238 0.000 1.085 263 I CA 1.802 63.226 61.300 0.205 0.000 1.347 263 I CB -0.549 37.560 38.000 0.180 0.000 1.044 263 I HN 0.575 nan 8.210 nan 0.000 0.408 264 W N 2.337 123.687 121.300 0.084 0.000 2.381 264 W HA -0.180 4.481 4.660 0.002 0.000 0.301 264 W C 2.187 178.765 176.519 0.098 0.000 1.205 264 W CA 1.479 58.874 57.345 0.082 0.000 1.285 264 W CB -0.169 29.335 29.460 0.074 0.000 1.133 264 W HN 0.185 nan 8.180 nan 0.000 0.521 265 E N 0.695 120.889 120.200 -0.009 0.000 2.033 265 E HA -0.313 4.038 4.350 0.001 0.000 0.199 265 E C 2.145 178.671 176.600 -0.123 0.000 1.011 265 E CA 2.040 58.376 56.400 -0.107 0.000 0.815 265 E CB -0.718 29.004 29.700 0.037 0.000 0.755 265 E HN 0.214 nan 8.360 nan 0.000 0.451 266 L N 1.078 122.295 121.223 -0.009 0.000 1.971 266 L HA -0.231 4.110 4.340 0.001 0.000 0.215 266 L C 2.202 179.099 176.870 0.045 0.000 1.072 266 L CA 1.751 56.615 54.840 0.040 0.000 0.758 266 L CB -0.448 41.674 42.059 0.104 0.000 0.889 266 L HN 0.116 nan 8.230 nan 0.000 0.433 267 L N -0.524 120.694 121.223 -0.007 0.000 2.056 267 L HA -0.180 4.161 4.340 0.001 0.000 0.207 267 L C 2.433 179.226 176.870 -0.129 0.000 1.078 267 L CA 1.368 56.173 54.840 -0.059 0.000 0.749 267 L CB -0.837 41.057 42.059 -0.274 0.000 0.901 267 L HN 0.425 nan 8.230 nan 0.000 0.433 268 N N -0.222 118.168 118.700 -0.517 0.000 2.069 268 N HA -0.221 4.520 4.740 0.001 0.000 0.191 268 N C 1.935 177.304 175.510 -0.234 0.000 1.031 268 N CA 1.455 54.144 53.050 -0.602 0.000 0.852 268 N CB -0.033 37.775 38.487 -1.132 0.000 1.018 268 N HN 0.214 nan 8.380 nan 0.000 0.423 269 Q N 0.104 119.811 119.800 -0.155 0.000 2.061 269 Q HA -0.099 4.241 4.340 0.001 0.000 0.204 269 Q C 2.107 178.165 176.000 0.097 0.000 0.984 269 Q CA 1.601 57.397 55.803 -0.011 0.000 0.846 269 Q CB -0.753 28.024 28.738 0.064 0.000 0.902 269 Q HN 0.512 nan 8.270 nan 0.000 0.421 270 A N 1.273 124.200 122.820 0.178 0.000 1.892 270 A HA -0.298 4.023 4.320 0.001 0.000 0.218 270 A C 2.110 179.774 177.584 0.134 0.000 1.188 270 A CA 2.046 54.270 52.037 0.311 0.000 0.631 270 A CB -0.798 18.458 19.000 0.425 0.000 0.822 270 A HN 0.508 nan 8.150 nan 0.000 0.447 271 Q N -0.620 119.216 119.800 0.060 0.000 2.096 271 Q HA -0.235 4.106 4.340 0.001 0.000 0.204 271 Q C 1.819 177.784 176.000 -0.058 0.000 0.982 271 Q CA 1.850 57.657 55.803 0.008 0.000 0.850 271 Q CB -0.160 28.623 28.738 0.076 0.000 0.901 271 Q HN 0.717 nan 8.270 nan 0.000 0.422 272 E N -0.276 119.845 120.200 -0.133 0.000 2.072 272 E HA -0.170 4.181 4.350 0.001 0.000 0.190 272 E C 2.077 178.468 176.600 -0.349 0.000 0.982 272 E CA 1.013 57.262 56.400 -0.251 0.000 0.803 272 E CB -0.217 29.259 29.700 -0.372 0.000 0.755 272 E HN 0.600 nan 8.360 nan 0.000 0.453 273 H N -1.031 117.858 119.070 -0.302 0.000 2.355 273 H HA 0.040 4.597 4.556 0.001 0.000 0.303 273 H C 1.072 175.993 175.328 -0.678 0.000 1.061 273 H CA 0.925 56.588 56.048 -0.642 0.000 1.368 273 H CB 0.082 29.179 29.762 -1.108 0.000 1.412 273 H HN 0.130 nan 8.280 nan 0.000 0.523 274 F N 0.059 120.075 119.950 0.110 0.000 2.735 274 F HA 0.340 4.868 4.527 0.001 0.000 0.308 274 F C 1.545 177.232 175.800 -0.189 0.000 1.112 274 F CA -0.347 57.644 58.000 -0.014 0.000 1.235 274 F CB 0.012 39.086 39.000 0.124 0.000 1.027 274 F HN 0.001 nan 8.300 nan 0.000 0.528 275 G N 0.213 108.999 108.800 -0.024 0.000 2.447 275 G HA2 0.071 4.032 3.960 0.001 0.000 0.269 275 G HA3 0.071 4.032 3.960 0.001 0.000 0.269 275 G C -0.310 174.621 174.900 0.051 0.000 1.455 275 G CA -0.547 44.547 45.100 -0.010 0.000 1.061 275 G HN 0.054 nan 8.290 nan 0.000 0.545 276 K N 0.542 121.009 120.400 0.110 0.000 2.436 276 K HA 0.164 4.485 4.320 0.001 0.000 0.282 276 K C -0.078 176.509 176.600 -0.021 0.000 1.044 276 K CA 0.636 56.923 56.287 -0.000 0.000 1.028 276 K CB 0.084 32.507 32.500 -0.129 0.000 0.919 276 K HN 0.439 nan 8.250 nan 0.000 0.474 277 D N 2.763 123.142 120.400 -0.034 0.000 2.983 277 D HA -0.198 4.443 4.640 0.001 0.000 0.225 277 D C 0.278 176.566 176.300 -0.020 0.000 1.174 277 D CA 0.817 54.800 54.000 -0.029 0.000 0.831 277 D CB -0.367 40.419 40.800 -0.022 0.000 1.104 277 D HN 0.521 nan 8.370 nan 0.000 0.421 278 K N -0.667 119.723 120.400 -0.017 0.000 2.242 278 K HA 0.207 4.528 4.320 0.001 0.000 0.200 278 K C 0.738 177.346 176.600 0.012 0.000 1.050 278 K CA 0.483 56.762 56.287 -0.014 0.000 0.981 278 K CB 0.702 33.182 32.500 -0.033 0.000 0.795 278 K HN 0.183 nan 8.250 nan 0.000 0.477 279 S N -0.182 115.543 115.700 0.042 0.000 2.533 279 S HA 0.348 4.819 4.470 0.001 0.000 0.271 279 S C -0.065 174.565 174.600 0.050 0.000 1.143 279 S CA -0.570 57.688 58.200 0.096 0.000 0.891 279 S CB 1.048 64.416 63.200 0.279 0.000 1.105 279 S HN -0.167 nan 8.310 nan 0.000 0.468 280 K N 2.115 122.543 120.400 0.047 0.000 2.356 280 K HA 0.186 4.507 4.320 0.001 0.000 0.195 280 K C 1.495 178.105 176.600 0.016 0.000 1.037 280 K CA 0.577 56.873 56.287 0.016 0.000 1.014 280 K CB -0.003 32.508 32.500 0.019 0.000 0.815 280 K HN 0.646 nan 8.250 nan 0.000 0.507 281 E N -0.192 120.039 120.200 0.052 0.000 2.031 281 E HA -0.103 4.247 4.350 0.001 0.000 0.193 281 E C 0.219 176.721 176.600 -0.164 0.000 0.994 281 E CA 0.920 57.335 56.400 0.024 0.000 0.800 281 E CB 0.040 29.813 29.700 0.122 0.000 0.752 281 E HN 0.096 nan 8.360 nan 0.000 0.447 282 F N 0.628 120.317 119.950 -0.434 0.000 2.641 282 F HA 0.195 4.722 4.527 0.001 0.000 0.308 282 F C -1.748 173.891 175.800 -0.268 0.000 1.105 282 F CA -0.953 56.695 58.000 -0.588 0.000 0.964 282 F CB 1.558 39.753 39.000 -1.342 0.000 1.294 282 F HN -0.243 nan 8.300 nan 0.000 0.442 283 Q N 6.510 125.534 119.800 -1.292 0.000 2.304 283 Q HA 0.354 4.694 4.340 0.001 0.000 0.270 283 Q C -0.630 174.605 176.000 -1.275 0.000 1.035 283 Q CA -0.690 54.557 55.803 -0.926 0.000 0.781 283 Q CB 2.075 30.541 28.738 -0.454 0.000 1.261 283 Q HN 0.973 nan 8.270 nan 0.000 0.444 284 L N 0.804 121.440 121.223 -0.979 0.000 2.141 284 L HA 0.013 4.354 4.340 0.001 0.000 0.209 284 L C 0.509 176.853 176.870 -0.877 0.000 1.094 284 L CA 1.287 55.500 54.840 -1.045 0.000 0.763 284 L CB 0.017 41.242 42.059 -1.391 0.000 0.908 284 L HN 0.490 nan 8.230 nan 0.000 0.437 285 F N -0.961 118.784 119.950 -0.343 0.000 2.684 285 F HA 0.201 4.729 4.527 0.001 0.000 0.298 285 F C 0.807 176.482 175.800 -0.208 0.000 1.120 285 F CA -0.410 57.436 58.000 -0.257 0.000 1.332 285 F CB -0.059 38.727 39.000 -0.357 0.000 0.986 285 F HN -0.032 nan 8.300 nan 0.000 0.524 286 S N -1.986 113.643 115.700 -0.117 0.000 2.661 286 S HA 0.780 5.251 4.470 0.001 0.000 0.268 286 S C -0.845 173.675 174.600 -0.132 0.000 1.162 286 S CA -0.699 57.443 58.200 -0.097 0.000 0.817 286 S CB 1.985 65.122 63.200 -0.106 0.000 1.141 286 S HN -0.060 nan 8.310 nan 0.000 0.477 287 S N -0.077 115.569 115.700 -0.091 0.000 2.543 287 S HA 0.658 5.129 4.470 0.001 0.000 0.274 287 S C -2.663 171.856 174.600 -0.134 0.000 1.149 287 S CA -0.953 57.196 58.200 -0.085 0.000 0.866 287 S CB 1.383 64.602 63.200 0.032 0.000 1.111 287 S HN 0.566 nan 8.310 nan 0.000 0.457 288 P HA 0.086 nan 4.420 nan 0.000 0.230 288 P C 0.529 177.635 177.300 -0.323 0.000 1.158 288 P CA 0.725 63.639 63.100 -0.310 0.000 0.769 288 P CB -0.058 31.395 31.700 -0.412 0.000 0.807 289 H N -1.398 117.667 119.070 -0.009 0.000 2.539 289 H HA 0.435 4.992 4.556 0.001 0.000 0.269 289 H C 1.333 176.572 175.328 -0.148 0.000 0.980 289 H CA 1.014 57.042 56.048 -0.033 0.000 1.152 289 H CB 0.427 30.224 29.762 0.058 0.000 1.407 289 H HN 0.140 nan 8.280 nan 0.000 0.564 290 G N 0.170 108.957 108.800 -0.021 0.000 2.362 290 G HA2 0.041 4.002 3.960 0.001 0.000 0.288 290 G HA3 0.041 4.002 3.960 0.001 0.000 0.288 290 G C -1.415 173.495 174.900 0.017 0.000 1.305 290 G CA -1.058 44.016 45.100 -0.043 0.000 0.910 290 G HN 0.004 nan 8.290 nan 0.000 0.518 291 K N 0.598 121.028 120.400 0.049 0.000 2.123 291 K HA 0.499 4.820 4.320 0.001 0.000 0.259 291 K C -0.594 176.084 176.600 0.129 0.000 0.960 291 K CA -0.378 55.954 56.287 0.075 0.000 0.872 291 K CB 1.175 33.720 32.500 0.075 0.000 1.079 291 K HN 0.578 nan 8.250 nan 0.000 0.440 292 D N 1.318 121.797 120.400 0.130 0.000 2.800 292 D HA -0.186 4.455 4.640 0.001 0.000 0.232 292 D C -0.541 175.882 176.300 0.205 0.000 1.137 292 D CA 0.844 54.955 54.000 0.186 0.000 0.718 292 D CB -1.290 39.648 40.800 0.229 0.000 1.084 292 D HN 0.377 nan 8.370 nan 0.000 0.432 293 L N 0.228 121.546 121.223 0.159 0.000 2.290 293 L HA 0.306 4.647 4.340 0.001 0.000 0.284 293 L C 2.093 178.993 176.870 0.050 0.000 1.078 293 L CA -0.598 54.322 54.840 0.134 0.000 0.815 293 L CB 0.840 42.977 42.059 0.129 0.000 1.162 293 L HN 0.141 nan 8.230 nan 0.000 0.435 294 L N 1.331 122.543 121.223 -0.019 0.000 3.888 294 L HA -0.348 3.992 4.340 0.001 0.000 0.362 294 L C -0.307 176.198 176.870 -0.608 0.000 0.963 294 L CA 1.574 56.204 54.840 -0.351 0.000 2.926 294 L CB -1.161 40.506 42.059 -0.654 0.000 0.851 294 L HN 0.433 nan 8.230 nan 0.000 0.728 295 F N -0.899 119.173 119.950 0.202 0.000 2.613 295 F HA 0.525 5.053 4.527 0.001 0.000 0.314 295 F C 0.434 176.385 175.800 0.251 0.000 1.075 295 F CA -1.140 57.035 58.000 0.293 0.000 0.945 295 F CB 0.730 39.927 39.000 0.328 0.000 1.310 295 F HN -0.230 nan 8.300 nan 0.000 0.467 296 E N 0.999 121.460 120.200 0.435 0.000 2.384 296 E HA 0.029 4.380 4.350 0.001 0.000 0.266 296 E C 0.095 176.794 176.600 0.166 0.000 1.012 296 E CA 0.226 56.766 56.400 0.234 0.000 0.901 296 E CB 0.687 30.447 29.700 0.100 0.000 0.967 296 E HN 0.530 nan 8.360 nan 0.000 0.435 297 D N 1.037 121.489 120.400 0.087 0.000 2.218 297 D HA -0.140 4.501 4.640 0.001 0.000 0.204 297 D C 1.621 177.829 176.300 -0.153 0.000 0.976 297 D CA 1.368 55.369 54.000 0.002 0.000 0.853 297 D CB 0.006 40.794 40.800 -0.020 0.000 0.939 297 D HN 0.416 nan 8.370 nan 0.000 0.481 298 S N -0.391 115.217 115.700 -0.152 0.000 2.515 298 S HA 0.145 4.616 4.470 0.001 0.000 0.231 298 S C 1.110 175.563 174.600 -0.247 0.000 0.987 298 S CA 0.108 58.192 58.200 -0.193 0.000 0.936 298 S CB -0.136 62.947 63.200 -0.195 0.000 0.766 298 S HN 0.216 nan 8.310 nan 0.000 0.528 299 A N 1.389 123.937 122.820 -0.453 0.000 2.425 299 A HA 0.377 4.698 4.320 0.001 0.000 0.249 299 A C 0.757 177.417 177.584 -1.539 0.000 1.084 299 A CA -0.267 51.168 52.037 -1.002 0.000 0.781 299 A CB 0.040 18.429 19.000 -1.019 0.000 1.019 299 A HN 0.583 nan 8.150 nan 0.000 0.490 300 H N 1.044 119.277 119.070 -1.396 0.000 2.705 300 H HA 0.310 4.867 4.556 0.001 0.000 0.269 300 H C 1.012 175.414 175.328 -1.544 0.000 0.998 300 H CA 0.966 56.253 56.048 -1.269 0.000 1.193 300 H CB 0.972 30.287 29.762 -0.746 0.000 1.485 300 H HN 0.934 nan 8.280 nan 0.000 0.521 301 G N 0.067 107.716 108.800 -1.919 0.000 2.335 301 G HA2 0.298 4.259 3.960 0.001 0.000 0.291 301 G HA3 0.298 4.259 3.960 0.001 0.000 0.291 301 G C -2.075 172.153 174.900 -1.121 0.000 1.261 301 G CA -0.783 43.483 45.100 -1.389 0.000 0.871 301 G HN -0.001 nan 8.290 nan 0.000 0.491 302 F N -0.124 119.910 119.950 0.141 0.000 2.565 302 F HA 0.797 5.325 4.527 0.001 0.000 0.313 302 F C 0.117 176.331 175.800 0.691 0.000 1.091 302 F CA -0.828 57.420 58.000 0.413 0.000 0.915 302 F CB 2.207 41.427 39.000 0.366 0.000 1.208 302 F HN 0.319 nan 8.300 nan 0.000 0.453 303 L N 1.956 123.629 121.223 0.751 0.000 2.342 303 L HA 0.515 4.856 4.340 0.001 0.000 0.271 303 L C -0.158 176.791 176.870 0.131 0.000 1.008 303 L CA -1.106 53.973 54.840 0.398 0.000 0.818 303 L CB 2.152 44.337 42.059 0.210 0.000 1.296 303 L HN 0.521 nan 8.230 nan 0.000 0.427 304 K N 1.056 121.171 120.400 -0.474 0.000 2.322 304 K HA 0.299 4.620 4.320 0.001 0.000 0.283 304 K C -0.824 175.637 176.600 -0.232 0.000 1.042 304 K CA -0.490 55.418 56.287 -0.632 0.000 0.958 304 K CB 1.183 32.955 32.500 -1.214 0.000 0.984 304 K HN 0.303 nan 8.250 nan 0.000 0.473 305 V N 7.611 127.450 119.914 -0.125 0.000 2.479 305 V HA 0.087 4.208 4.120 0.001 0.000 0.281 305 V C -1.772 174.268 176.094 -0.089 0.000 1.031 305 V CA -1.407 60.855 62.300 -0.064 0.000 1.038 305 V CB 0.521 32.281 31.823 -0.105 0.000 0.981 305 V HN 0.843 nan 8.190 nan 0.000 0.478 306 P HA 0.150 nan 4.420 nan 0.000 0.267 306 P C -2.479 174.795 177.300 -0.044 0.000 1.200 306 P CA -1.121 61.945 63.100 -0.057 0.000 0.772 306 P CB -0.325 31.361 31.700 -0.023 0.000 0.855 307 P HA -0.053 nan 4.420 nan 0.000 0.266 307 P C 0.624 177.912 177.300 -0.019 0.000 1.193 307 P CA 0.249 63.330 63.100 -0.033 0.000 0.770 307 P CB 0.268 31.952 31.700 -0.028 0.000 0.836 308 R N 0.105 120.595 120.500 -0.017 0.000 3.878 308 R HA -0.191 4.150 4.340 0.001 0.000 0.330 308 R C -0.566 175.728 176.300 -0.010 0.000 1.186 308 R CA 0.529 56.622 56.100 -0.011 0.000 0.885 308 R CB -1.858 28.439 30.300 -0.006 0.000 1.377 308 R HN 0.608 nan 8.270 nan 0.000 0.523 309 M N 2.382 121.976 119.600 -0.011 0.000 2.063 309 M HA 0.178 4.659 4.480 0.001 0.000 0.348 309 M C -0.275 176.013 176.300 -0.021 0.000 1.180 309 M CA -0.393 54.910 55.300 0.005 0.000 1.059 309 M CB 0.687 33.310 32.600 0.037 0.000 1.544 309 M HN 0.214 nan 8.290 nan 0.000 0.447 310 D N 3.748 124.122 120.400 -0.043 0.000 2.344 310 D HA 0.378 5.019 4.640 0.001 0.000 0.244 310 D C 1.161 177.400 176.300 -0.103 0.000 1.134 310 D CA -0.130 53.796 54.000 -0.124 0.000 0.930 310 D CB 0.971 41.648 40.800 -0.205 0.000 1.175 310 D HN 0.654 nan 8.370 nan 0.000 0.437 311 A N 1.999 124.712 122.820 -0.179 0.000 1.929 311 A HA -0.384 3.937 4.320 0.001 0.000 0.221 311 A C 1.892 179.499 177.584 0.038 0.000 1.211 311 A CA 2.194 54.198 52.037 -0.056 0.000 0.657 311 A CB -0.853 18.089 19.000 -0.096 0.000 0.827 311 A HN 0.713 nan 8.150 nan 0.000 0.462 312 K N -1.458 118.867 120.400 -0.125 0.000 2.097 312 K HA 0.040 4.361 4.320 0.001 0.000 0.205 312 K C 2.165 178.808 176.600 0.071 0.000 1.050 312 K CA 1.369 57.661 56.287 0.010 0.000 0.938 312 K CB -0.238 32.236 32.500 -0.044 0.000 0.718 312 K HN 0.523 nan 8.250 nan 0.000 0.442 313 M N -0.283 119.350 119.600 0.055 0.000 2.108 313 M HA -0.219 4.262 4.480 0.001 0.000 0.261 313 M C 2.118 178.499 176.300 0.135 0.000 1.066 313 M CA 1.627 56.979 55.300 0.086 0.000 1.107 313 M CB -0.167 32.474 32.600 0.068 0.000 1.356 313 M HN 0.179 nan 8.290 nan 0.000 0.406 314 Y N 0.476 120.802 120.300 0.044 0.000 2.314 314 Y HA -0.091 4.460 4.550 0.001 0.000 0.293 314 Y C 1.579 177.545 175.900 0.110 0.000 1.129 314 Y CA 1.335 59.478 58.100 0.072 0.000 1.201 314 Y CB -0.045 38.459 38.460 0.074 0.000 0.999 314 Y HN 0.123 nan 8.280 nan 0.000 0.541 315 L N -0.267 121.005 121.223 0.082 0.000 2.446 315 L HA 0.307 4.648 4.340 0.001 0.000 0.219 315 L C 1.067 177.989 176.870 0.087 0.000 1.116 315 L CA 0.348 55.241 54.840 0.089 0.000 0.844 315 L CB -0.714 41.543 42.059 0.330 0.000 0.970 315 L HN 0.301 nan 8.230 nan 0.000 0.457 316 G N -1.062 107.781 108.800 0.071 0.000 2.705 316 G HA2 -0.324 3.637 3.960 0.001 0.000 0.686 316 G HA3 -0.324 3.637 3.960 0.001 0.000 0.686 316 G C -0.265 174.713 174.900 0.129 0.000 1.285 316 G CA -0.009 45.143 45.100 0.086 0.000 0.800 316 G HN 0.077 nan 8.290 nan 0.000 0.611 317 Y N 1.040 121.356 120.300 0.027 0.000 2.109 317 Y HA -0.073 4.478 4.550 0.001 0.000 0.285 317 Y C 2.782 178.687 175.900 0.009 0.000 1.131 317 Y CA 2.666 60.776 58.100 0.017 0.000 1.121 317 Y CB 0.146 38.610 38.460 0.006 0.000 0.987 317 Y HN 0.712 nan 8.280 nan 0.000 0.495 318 E N -0.729 119.586 120.200 0.193 0.000 2.482 318 E HA -0.201 4.150 4.350 0.001 0.000 0.196 318 E C 1.622 178.241 176.600 0.032 0.000 1.047 318 E CA 0.634 57.088 56.400 0.090 0.000 0.869 318 E CB -1.101 28.703 29.700 0.173 0.000 0.836 318 E HN 0.674 nan 8.360 nan 0.000 0.520 319 Y N 1.573 121.820 120.300 -0.089 0.000 2.206 319 Y HA -0.045 4.506 4.550 0.001 0.000 0.292 319 Y C 2.187 177.974 175.900 -0.188 0.000 1.123 319 Y CA 1.131 59.159 58.100 -0.120 0.000 1.142 319 Y CB -0.316 38.086 38.460 -0.096 0.000 1.006 319 Y HN -0.093 nan 8.280 nan 0.000 0.518 320 V N -0.338 119.373 119.914 -0.338 0.000 2.343 320 V HA -0.318 3.803 4.120 0.001 0.000 0.247 320 V C 2.282 178.086 176.094 -0.483 0.000 1.051 320 V CA 2.452 64.466 62.300 -0.478 0.000 1.036 320 V CB -1.179 30.503 31.823 -0.234 0.000 0.654 320 V HN 0.445 nan 8.190 nan 0.000 0.451 321 T N 0.442 114.730 114.554 -0.444 0.000 2.720 321 T HA -0.201 4.150 4.350 0.001 0.000 0.268 321 T C 2.097 176.621 174.700 -0.295 0.000 1.037 321 T CA 1.662 63.532 62.100 -0.384 0.000 1.144 321 T CB -0.502 68.121 68.868 -0.409 0.000 0.864 321 T HN 0.584 nan 8.240 nan 0.000 0.444 322 A N 1.211 123.870 122.820 -0.270 0.000 1.917 322 A HA -0.128 4.193 4.320 0.001 0.000 0.219 322 A C 2.281 179.677 177.584 -0.312 0.000 1.182 322 A CA 1.582 53.479 52.037 -0.234 0.000 0.633 322 A CB -0.883 18.028 19.000 -0.148 0.000 0.819 322 A HN 0.554 nan 8.150 nan 0.000 0.448 323 I N -1.363 118.930 120.570 -0.461 0.000 2.142 323 I HA -0.258 3.913 4.170 0.001 0.000 0.240 323 I C 2.804 178.708 176.117 -0.354 0.000 1.078 323 I CA 1.544 62.546 61.300 -0.496 0.000 1.343 323 I CB -0.403 37.068 38.000 -0.882 0.000 1.046 323 I HN 0.272 nan 8.210 nan 0.000 0.405 324 R N 0.659 120.964 120.500 -0.325 0.000 2.120 324 R HA -0.128 4.213 4.340 0.001 0.000 0.234 324 R C 1.908 178.096 176.300 -0.188 0.000 1.123 324 R CA 1.199 57.191 56.100 -0.180 0.000 0.975 324 R CB -0.338 29.898 30.300 -0.108 0.000 0.866 324 R HN 0.407 nan 8.270 nan 0.000 0.446 325 N N 0.760 119.321 118.700 -0.231 0.000 2.453 325 N HA -0.123 4.617 4.740 0.001 0.000 0.183 325 N C 0.971 176.221 175.510 -0.434 0.000 1.041 325 N CA 0.613 53.505 53.050 -0.264 0.000 0.900 325 N CB 0.025 38.379 38.487 -0.221 0.000 0.961 325 N HN 0.122 nan 8.380 nan 0.000 0.443 326 L N 0.232 121.217 121.223 -0.396 0.000 2.928 326 L HA 0.277 4.618 4.340 0.001 0.000 0.236 326 L C 0.667 177.365 176.870 -0.287 0.000 1.290 326 L CA 0.350 54.908 54.840 -0.469 0.000 1.099 326 L CB -0.060 41.817 42.059 -0.304 0.000 1.437 326 L HN -0.105 nan 8.230 nan 0.000 0.493 327 R N -1.686 118.660 120.500 -0.256 0.000 2.599 327 R HA 0.199 4.540 4.340 0.001 0.000 0.248 327 R C 0.593 176.855 176.300 -0.064 0.000 0.970 327 R CA 0.868 56.912 56.100 -0.093 0.000 1.188 327 R CB 0.608 30.888 30.300 -0.034 0.000 1.736 327 R HN 0.459 nan 8.270 nan 0.000 0.504 328 E N -0.740 119.385 120.200 -0.126 0.000 2.895 328 E HA 0.105 4.455 4.350 0.001 0.000 0.254 328 E C 0.532 177.097 176.600 -0.059 0.000 1.139 328 E CA 0.017 56.389 56.400 -0.047 0.000 1.832 328 E CB -0.184 29.499 29.700 -0.028 0.000 2.683 328 E HN 0.096 nan 8.360 nan 0.000 1.040 329 G N 2.765 111.487 108.800 -0.129 0.000 2.138 329 G HA2 0.129 4.090 3.960 0.001 0.000 0.256 329 G HA3 0.129 4.090 3.960 0.001 0.000 0.256 329 G C 0.249 175.129 174.900 -0.035 0.000 1.141 329 G CA 0.667 45.712 45.100 -0.093 0.000 0.967 329 G HN 0.059 nan 8.290 nan 0.000 0.435 330 T N 1.208 115.797 114.554 0.059 0.000 3.225 330 T HA 0.476 4.827 4.350 0.001 0.000 0.347 330 T C 0.610 175.401 174.700 0.153 0.000 1.254 330 T CA -0.147 62.049 62.100 0.160 0.000 0.950 330 T CB 0.523 69.448 68.868 0.095 0.000 1.873 330 T HN 0.707 nan 8.240 nan 0.000 0.563 331 c N 0.000 118.661 118.600 0.102 0.000 2.653 331 c HA 0.000 4.571 4.570 0.001 0.000 0.325 331 c CA 0.000 56.366 56.329 0.062 0.000 1.963 331 c CB 0.000 42.535 42.510 0.043 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568