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_E 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 1.571 121.976 120.400 0.008 0.000 3.165 4 K HA 0.268 4.588 4.320 0.001 0.000 0.259 4 K C -0.239 176.368 176.600 0.011 0.000 1.282 4 K CA 0.036 56.331 56.287 0.014 0.000 1.259 4 K CB 0.614 33.123 32.500 0.015 0.000 1.546 4 K HN 0.079 nan 8.250 nan 0.000 0.384 5 T N 0.448 115.008 114.554 0.010 0.000 2.840 5 T HA 0.224 4.575 4.350 0.001 0.000 0.287 5 T C -0.309 174.404 174.700 0.021 0.000 0.991 5 T CA -0.653 61.450 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 -0.101 nan 8.240 nan 0.000 0.438 6 V N 4.625 124.563 119.914 0.040 0.000 2.461 6 V HA 0.334 4.455 4.120 0.001 0.000 0.275 6 V C 0.553 176.701 176.094 0.091 0.000 1.047 6 V CA -0.620 61.726 62.300 0.078 0.000 0.955 6 V CB 0.674 32.591 31.823 0.156 0.000 0.988 6 V HN 0.699 nan 8.190 nan 0.000 0.471 7 R N 4.801 125.335 120.500 0.056 0.000 2.296 7 R HA 0.187 4.527 4.340 0.001 0.000 0.327 7 R C -0.416 175.928 176.300 0.072 0.000 1.137 7 R CA -0.297 55.838 56.100 0.058 0.000 1.020 7 R CB 0.684 30.991 30.300 0.012 0.000 1.110 7 R HN 0.709 nan 8.270 nan 0.000 0.499 8 W N 4.007 125.314 121.300 0.011 0.000 2.238 8 W HA 0.120 4.780 4.660 0.001 0.000 0.321 8 W C -0.295 176.239 176.519 0.025 0.000 1.293 8 W CA -0.822 56.547 57.345 0.039 0.000 1.204 8 W CB 1.293 30.801 29.460 0.081 0.000 1.167 8 W HN 0.421 nan 8.180 nan 0.000 0.553 9 c N 6.562 125.113 118.600 -0.082 0.000 2.256 9 c HA 0.661 5.231 4.570 0.001 0.000 0.333 9 c C 0.429 174.655 174.090 0.227 0.000 1.183 9 c CA -0.372 55.984 56.329 0.045 0.000 1.692 9 c CB -1.376 41.095 42.510 -0.065 0.000 2.274 9 c HN 0.545 nan 8.230 nan 0.000 0.509 10 A N 5.535 128.487 122.820 0.220 0.000 2.290 10 A HA 0.620 4.941 4.320 0.001 0.000 0.310 10 A C -0.317 177.326 177.584 0.098 0.000 1.202 10 A CA -0.311 51.839 52.037 0.189 0.000 0.837 10 A CB 0.640 19.729 19.000 0.149 0.000 1.139 10 A HN 0.824 nan 8.150 nan 0.000 0.509 11 V N 3.224 123.193 119.914 0.092 0.000 2.339 11 V HA 0.470 4.591 4.120 0.001 0.000 0.261 11 V C 0.725 176.814 176.094 -0.009 0.000 1.058 11 V CA 0.598 62.920 62.300 0.037 0.000 0.897 11 V CB -0.843 31.010 31.823 0.050 0.000 1.052 11 V HN 1.242 nan 8.190 nan 0.000 0.480 12 S N 3.301 118.977 115.700 -0.040 0.000 3.845 12 S HA -0.167 4.303 4.470 0.001 0.000 0.641 12 S C 1.358 175.897 174.600 -0.102 0.000 1.900 12 S CA 0.407 58.555 58.200 -0.086 0.000 2.062 12 S CB -0.216 62.908 63.200 -0.127 0.000 0.327 12 S HN 0.896 nan 8.310 nan 0.000 1.788 13 E N 0.392 120.472 120.200 -0.199 0.000 2.118 13 E HA -0.157 4.194 4.350 0.001 0.000 0.195 13 E C 1.746 178.220 176.600 -0.210 0.000 0.992 13 E CA 2.186 58.441 56.400 -0.241 0.000 0.804 13 E CB -0.372 29.125 29.700 -0.338 0.000 0.741 13 E HN 0.786 nan 8.360 nan 0.000 0.458 14 H N 0.526 119.581 119.070 -0.026 0.000 2.333 14 H HA 0.038 4.594 4.556 0.000 0.000 0.302 14 H C 2.210 177.544 175.328 0.011 0.000 1.075 14 H CA 1.081 57.123 56.048 -0.009 0.000 1.348 14 H CB 0.133 29.925 29.762 0.049 0.000 1.393 14 H HN 0.156 nan 8.280 nan 0.000 0.509 15 E N 0.818 121.103 120.200 0.143 0.000 2.077 15 E HA -0.185 4.165 4.350 0.001 0.000 0.193 15 E C 2.531 179.174 176.600 0.072 0.000 0.989 15 E CA 0.693 57.158 56.400 0.107 0.000 0.800 15 E CB -0.150 29.613 29.700 0.105 0.000 0.746 15 E HN 0.473 nan 8.360 nan 0.000 0.452 16 A N 1.194 124.036 122.820 0.035 0.000 1.917 16 A HA -0.238 4.082 4.320 0.001 0.000 0.219 16 A C 2.414 179.999 177.584 0.000 0.000 1.182 16 A CA 2.260 54.306 52.037 0.015 0.000 0.633 16 A CB -1.021 17.966 19.000 -0.021 0.000 0.819 16 A HN 0.222 nan 8.150 nan 0.000 0.448 17 T N -0.578 113.954 114.554 -0.037 0.000 2.737 17 T HA -0.130 4.220 4.350 0.001 0.000 0.265 17 T C 1.978 176.689 174.700 0.019 0.000 1.038 17 T CA 1.523 63.574 62.100 -0.081 0.000 1.144 17 T CB -0.180 68.505 68.868 -0.305 0.000 0.866 17 T HN 0.561 nan 8.240 nan 0.000 0.434 18 K N 0.224 120.683 120.400 0.097 0.000 2.097 18 K HA -0.110 4.210 4.320 0.001 0.000 0.206 18 K C 2.636 179.341 176.600 0.176 0.000 1.049 18 K CA 1.086 57.495 56.287 0.204 0.000 0.933 18 K CB -0.462 32.161 32.500 0.205 0.000 0.717 18 K HN 0.371 nan 8.250 nan 0.000 0.442 19 c N 1.064 119.737 118.600 0.122 0.000 2.440 19 c HA -0.074 4.496 4.570 0.001 0.000 0.278 19 c C 2.743 176.872 174.090 0.065 0.000 1.295 19 c CA 1.220 57.628 56.329 0.132 0.000 1.738 19 c CB -0.564 42.013 42.510 0.111 0.000 1.987 19 c HN 0.556 nan 8.230 nan 0.000 0.492 20 Q N 1.423 121.236 119.800 0.021 0.000 2.167 20 Q HA -0.096 4.245 4.340 0.001 0.000 0.202 20 Q C 2.272 178.225 176.000 -0.078 0.000 0.970 20 Q CA 2.560 58.344 55.803 -0.032 0.000 0.855 20 Q CB -0.225 28.494 28.738 -0.033 0.000 0.911 20 Q HN 0.844 nan 8.270 nan 0.000 0.438 21 S N -0.851 114.808 115.700 -0.068 0.000 2.470 21 S HA -0.007 4.463 4.470 0.001 0.000 0.225 21 S C 1.625 175.926 174.600 -0.499 0.000 1.006 21 S CA 0.217 58.305 58.200 -0.186 0.000 0.934 21 S CB -0.464 62.718 63.200 -0.030 0.000 0.778 21 S HN 0.390 nan 8.310 nan 0.000 0.517 22 F N 3.591 123.160 119.950 -0.635 0.000 2.102 22 F HA 0.103 4.630 4.527 0.000 0.000 0.298 22 F C 2.445 178.033 175.800 -0.353 0.000 1.105 22 F CA 0.979 58.598 58.000 -0.634 0.000 1.239 22 F CB -0.870 38.010 39.000 -0.200 0.000 0.991 22 F HN 0.164 nan 8.300 nan 0.000 0.474 23 R N 0.395 120.748 120.500 -0.245 0.000 2.094 23 R HA -0.195 4.145 4.340 0.001 0.000 0.239 23 R C 1.985 178.146 176.300 -0.231 0.000 1.137 23 R CA 2.321 58.257 56.100 -0.274 0.000 0.943 23 R CB -0.562 29.631 30.300 -0.177 0.000 0.850 23 R HN 0.224 nan 8.270 nan 0.000 0.433 24 D N -0.561 119.694 120.400 -0.242 0.000 2.084 24 D HA -0.153 4.487 4.640 0.001 0.000 0.194 24 D C 1.964 178.081 176.300 -0.304 0.000 0.990 24 D CA 1.646 55.481 54.000 -0.275 0.000 0.826 24 D CB -0.640 39.954 40.800 -0.343 0.000 0.971 24 D HN 0.480 nan 8.370 nan 0.000 0.453 25 H N -0.471 118.389 119.070 -0.349 0.000 2.421 25 H HA -0.002 4.554 4.556 0.001 0.000 0.298 25 H C 2.066 177.357 175.328 -0.062 0.000 1.087 25 H CA 0.920 56.752 56.048 -0.360 0.000 1.330 25 H CB 0.119 29.328 29.762 -0.922 0.000 1.388 25 H HN 0.010 nan 8.280 nan 0.000 0.526 26 M N 0.340 119.969 119.600 0.048 0.000 2.175 26 M HA -0.128 4.352 4.480 0.001 0.000 0.264 26 M C 1.943 178.250 176.300 0.013 0.000 1.063 26 M CA 1.422 56.789 55.300 0.111 0.000 1.119 26 M CB -0.543 32.036 32.600 -0.036 0.000 1.377 26 M HN 0.192 nan 8.290 nan 0.000 0.415 27 K N 0.230 120.595 120.400 -0.059 0.000 2.097 27 K HA -0.106 4.215 4.320 0.001 0.000 0.206 27 K C 2.071 178.645 176.600 -0.043 0.000 1.049 27 K CA 1.780 58.030 56.287 -0.062 0.000 0.933 27 K CB -0.078 32.369 32.500 -0.089 0.000 0.717 27 K HN 0.408 nan 8.250 nan 0.000 0.442 28 S N -0.415 115.263 115.700 -0.037 0.000 2.461 28 S HA -0.032 4.438 4.470 0.001 0.000 0.228 28 S C 1.734 176.332 174.600 -0.004 0.000 1.005 28 S CA 0.663 58.851 58.200 -0.021 0.000 0.942 28 S CB 0.190 63.373 63.200 -0.027 0.000 0.776 28 S HN 0.027 nan 8.310 nan 0.000 0.514 29 V N -0.037 119.875 119.914 -0.004 0.000 3.455 29 V HA 0.435 4.555 4.120 0.001 0.000 0.250 29 V C 0.319 176.320 176.094 -0.155 0.000 1.230 29 V CA -0.150 62.075 62.300 -0.124 0.000 1.105 29 V CB -0.310 31.340 31.823 -0.289 0.000 0.850 29 V HN 0.293 nan 8.190 nan 0.000 0.461 30 I N 3.117 123.647 120.570 -0.067 0.000 2.365 30 I HA 0.376 4.547 4.170 0.001 0.000 0.291 30 I C -1.631 174.478 176.117 -0.014 0.000 1.004 30 I CA -2.176 59.111 61.300 -0.021 0.000 1.311 30 I CB 0.922 38.927 38.000 0.009 0.000 1.401 30 I HN 0.107 nan 8.210 nan 0.000 0.491 31 P HA 0.036 nan 4.420 nan 0.000 0.274 31 P C 0.765 178.062 177.300 -0.005 0.000 1.264 31 P CA -0.209 62.889 63.100 -0.002 0.000 0.795 31 P CB 0.485 32.188 31.700 0.006 0.000 1.064 32 S N 0.190 115.888 115.700 -0.005 0.000 2.353 32 S HA -0.196 4.275 4.470 0.001 0.000 0.222 32 S C 1.289 175.887 174.600 -0.004 0.000 1.035 32 S CA 2.078 60.274 58.200 -0.007 0.000 1.025 32 S CB -1.196 62.001 63.200 -0.006 0.000 0.902 32 S HN 0.658 nan 8.310 nan 0.000 0.440 33 D N 0.448 120.849 120.400 0.001 0.000 2.349 33 D HA 0.199 4.839 4.640 0.001 0.000 0.224 33 D C 1.008 177.313 176.300 0.008 0.000 1.029 33 D CA 0.479 54.481 54.000 0.005 0.000 0.879 33 D CB -0.873 39.932 40.800 0.008 0.000 0.906 33 D HN 0.414 nan 8.370 nan 0.000 0.528 34 G N 0.752 109.557 108.800 0.007 0.000 2.563 34 G HA2 0.423 4.383 3.960 0.001 0.000 0.283 34 G HA3 0.423 4.383 3.960 0.001 0.000 0.283 34 G C -2.304 172.600 174.900 0.007 0.000 1.309 34 G CA -1.214 43.893 45.100 0.012 0.000 1.022 34 G HN 0.049 nan 8.290 nan 0.000 0.501 35 P HA 0.208 nan 4.420 nan 0.000 0.271 35 P C -0.453 176.836 177.300 -0.019 0.000 1.220 35 P CA 0.065 63.169 63.100 0.007 0.000 0.768 35 P CB 1.567 33.279 31.700 0.020 0.000 0.848 36 S N 1.526 117.207 115.700 -0.032 0.000 2.689 36 S HA 0.647 5.117 4.470 0.001 0.000 0.306 36 S C -1.075 173.466 174.600 -0.098 0.000 1.104 36 S CA -0.783 57.375 58.200 -0.070 0.000 0.973 36 S CB 1.319 64.489 63.200 -0.051 0.000 1.121 36 S HN 0.338 nan 8.310 nan 0.000 0.523 37 V N 1.688 121.503 119.914 -0.164 0.000 2.623 37 V HA 0.858 4.978 4.120 0.001 0.000 0.304 37 V C -0.449 175.579 176.094 -0.110 0.000 1.054 37 V CA -0.206 61.995 62.300 -0.164 0.000 0.882 37 V CB 1.157 32.730 31.823 -0.416 0.000 1.002 37 V HN 1.106 nan 8.190 nan 0.000 0.424 38 A N 5.280 128.089 122.820 -0.018 0.000 2.322 38 A HA 0.878 5.198 4.320 0.001 0.000 0.327 38 A C -0.555 177.066 177.584 0.061 0.000 1.134 38 A CA -0.487 51.550 52.037 0.001 0.000 0.831 38 A CB 1.559 20.560 19.000 0.003 0.000 1.288 38 A HN 1.038 nan 8.150 nan 0.000 0.472 39 c N 0.686 119.315 118.600 0.048 0.000 2.345 39 c HA 0.676 5.246 4.570 0.001 0.000 0.323 39 c C -0.231 173.893 174.090 0.057 0.000 1.276 39 c CA -0.608 55.770 56.329 0.083 0.000 1.543 39 c CB 0.349 42.896 42.510 0.061 0.000 2.211 39 c HN 0.552 nan 8.230 nan 0.000 0.493 40 V N 3.473 123.430 119.914 0.073 0.000 2.487 40 V HA 0.463 4.584 4.120 0.001 0.000 0.298 40 V C -0.053 176.066 176.094 0.041 0.000 1.028 40 V CA -0.564 61.758 62.300 0.036 0.000 0.860 40 V CB 1.568 33.402 31.823 0.018 0.000 0.991 40 V HN 0.831 nan 8.190 nan 0.000 0.427 41 K N 4.543 124.953 120.400 0.018 0.000 2.159 41 K HA 0.610 4.931 4.320 0.001 0.000 0.266 41 K C -0.866 175.729 176.600 -0.008 0.000 0.975 41 K CA -0.697 55.596 56.287 0.010 0.000 0.865 41 K CB 0.944 33.439 32.500 -0.007 0.000 1.087 41 K HN 0.506 nan 8.250 nan 0.000 0.446 42 K N 1.618 122.011 120.400 -0.011 0.000 2.512 42 K HA 0.324 4.645 4.320 0.001 0.000 0.263 42 K C 0.187 176.763 176.600 -0.040 0.000 0.966 42 K CA -0.525 55.745 56.287 -0.029 0.000 0.851 42 K CB 1.749 34.230 32.500 -0.032 0.000 1.395 42 K HN 0.635 nan 8.250 nan 0.000 0.440 43 A N 0.681 123.468 122.820 -0.055 0.000 1.972 43 A HA -0.087 4.234 4.320 0.001 0.000 0.219 43 A C 0.790 178.330 177.584 -0.074 0.000 1.169 43 A CA 2.068 54.065 52.037 -0.066 0.000 0.635 43 A CB -0.215 18.746 19.000 -0.065 0.000 0.810 43 A HN 0.707 nan 8.150 nan 0.000 0.446 44 S N -3.534 112.122 115.700 -0.074 0.000 2.671 44 S HA 0.436 4.906 4.470 0.001 0.000 0.277 44 S C 0.539 175.114 174.600 -0.040 0.000 1.165 44 S CA -0.023 58.139 58.200 -0.063 0.000 0.822 44 S CB 0.132 63.256 63.200 -0.126 0.000 1.150 44 S HN 0.836 nan 8.310 nan 0.000 0.479 45 Y N 0.379 120.704 120.300 0.041 0.000 2.256 45 Y HA 0.052 4.602 4.550 0.000 0.000 0.288 45 Y C 1.799 177.714 175.900 0.025 0.000 1.155 45 Y CA 1.381 59.514 58.100 0.055 0.000 1.203 45 Y CB -0.466 38.053 38.460 0.099 0.000 0.980 45 Y HN 0.494 nan 8.280 nan 0.000 0.530 46 L N 1.138 121.728 121.223 -1.055 0.000 2.109 46 L HA -0.074 4.267 4.340 0.001 0.000 0.207 46 L C 1.581 178.260 176.870 -0.318 0.000 1.086 46 L CA 1.783 56.145 54.840 -0.798 0.000 0.760 46 L CB -0.820 40.739 42.059 -0.833 0.000 0.910 46 L HN 0.154 nan 8.230 nan 0.000 0.437 47 D N -1.148 119.106 120.400 -0.245 0.000 2.144 47 D HA -0.162 4.478 4.640 0.001 0.000 0.200 47 D C 2.331 178.574 176.300 -0.094 0.000 0.978 47 D CA 1.421 55.339 54.000 -0.137 0.000 0.833 47 D CB -0.349 40.387 40.800 -0.107 0.000 0.961 47 D HN 0.405 nan 8.370 nan 0.000 0.470 48 c N 0.375 118.929 118.600 -0.076 0.000 2.429 48 c HA -0.065 4.506 4.570 0.001 0.000 0.277 48 c C 2.795 176.855 174.090 -0.049 0.000 1.262 48 c CA -0.047 56.255 56.329 -0.045 0.000 1.733 48 c CB -0.901 41.607 42.510 -0.004 0.000 2.010 48 c HN 0.334 nan 8.230 nan 0.000 0.483 49 I N 0.498 121.046 120.570 -0.037 0.000 2.076 49 I HA -0.260 3.910 4.170 0.001 0.000 0.237 49 I C 2.819 178.908 176.117 -0.047 0.000 1.059 49 I CA 1.660 62.944 61.300 -0.025 0.000 1.317 49 I CB -0.562 37.438 38.000 -0.000 0.000 1.037 49 I HN 0.308 nan 8.210 nan 0.000 0.398 50 R N 0.541 121.002 120.500 -0.064 0.000 2.139 50 R HA -0.188 4.152 4.340 0.001 0.000 0.243 50 R C 2.308 178.576 176.300 -0.053 0.000 1.145 50 R CA 1.507 57.571 56.100 -0.061 0.000 0.976 50 R CB -0.479 29.778 30.300 -0.071 0.000 0.866 50 R HN 0.449 nan 8.270 nan 0.000 0.449 51 A N 1.079 123.865 122.820 -0.055 0.000 1.872 51 A HA -0.096 4.225 4.320 0.001 0.000 0.214 51 A C 2.138 179.692 177.584 -0.051 0.000 1.187 51 A CA 0.922 52.929 52.037 -0.050 0.000 0.614 51 A CB -0.339 18.631 19.000 -0.050 0.000 0.826 51 A HN 0.141 nan 8.150 nan 0.000 0.442 52 I N -0.001 120.533 120.570 -0.059 0.000 2.208 52 I HA -0.295 3.875 4.170 0.001 0.000 0.245 52 I C 2.919 179.008 176.117 -0.047 0.000 1.097 52 I CA 1.140 62.402 61.300 -0.064 0.000 1.363 52 I CB -0.195 37.757 38.000 -0.081 0.000 1.051 52 I HN 0.350 nan 8.210 nan 0.000 0.413 53 A N 0.333 123.128 122.820 -0.041 0.000 1.972 53 A HA -0.086 4.234 4.320 0.001 0.000 0.219 53 A C 2.310 179.874 177.584 -0.033 0.000 1.169 53 A CA 1.744 53.760 52.037 -0.035 0.000 0.635 53 A CB -0.668 18.310 19.000 -0.037 0.000 0.810 53 A HN 0.433 nan 8.150 nan 0.000 0.446 54 A N -1.555 121.244 122.820 -0.035 0.000 2.251 54 A HA 0.297 4.617 4.320 0.001 0.000 0.209 54 A C 0.921 178.488 177.584 -0.028 0.000 1.187 54 A CA 0.822 52.841 52.037 -0.031 0.000 0.823 54 A CB -0.483 18.497 19.000 -0.033 0.000 0.846 54 A HN 0.749 nan 8.150 nan 0.000 0.486 55 N N -0.758 117.924 118.700 -0.030 0.000 2.818 55 N HA -0.171 4.569 4.740 0.001 0.000 0.250 55 N C 0.347 175.842 175.510 -0.026 0.000 1.108 55 N CA 1.481 54.515 53.050 -0.027 0.000 0.745 55 N CB -1.718 36.756 38.487 -0.020 0.000 1.104 55 N HN 0.700 nan 8.380 nan 0.000 0.557 56 E N -1.183 118.998 120.200 -0.030 0.000 2.340 56 E HA 0.354 4.705 4.350 0.001 0.000 0.194 56 E C 0.589 177.170 176.600 -0.030 0.000 0.996 56 E CA 0.860 57.243 56.400 -0.028 0.000 0.869 56 E CB 0.342 30.025 29.700 -0.029 0.000 0.835 56 E HN 0.492 nan 8.360 nan 0.000 0.493 57 A N 0.186 122.980 122.820 -0.043 0.000 2.564 57 A HA 0.400 4.720 4.320 0.001 0.000 0.288 57 A C -0.834 176.703 177.584 -0.078 0.000 1.164 57 A CA -0.706 51.297 52.037 -0.058 0.000 0.712 57 A CB 1.289 20.245 19.000 -0.072 0.000 1.303 57 A HN -0.081 nan 8.150 nan 0.000 0.418 58 D N -0.664 119.669 120.400 -0.112 0.000 2.469 58 D HA 0.424 5.064 4.640 0.001 0.000 0.240 58 D C 0.334 176.501 176.300 -0.222 0.000 1.087 58 D CA 1.321 55.248 54.000 -0.121 0.000 0.876 58 D CB 1.105 41.864 40.800 -0.068 0.000 1.160 58 D HN 0.830 nan 8.370 nan 0.000 0.497 59 A N 0.724 123.293 122.820 -0.419 0.000 2.520 59 A HA 0.620 4.941 4.320 0.001 0.000 0.298 59 A C -1.500 175.454 177.584 -1.048 0.000 1.051 59 A CA -0.563 51.033 52.037 -0.736 0.000 0.690 59 A CB 2.304 20.682 19.000 -1.036 0.000 1.281 59 A HN -0.064 nan 8.150 nan 0.000 0.402 60 V N 1.122 120.638 119.914 -0.664 0.000 3.012 60 V HA 0.722 4.842 4.120 0.001 0.000 0.307 60 V C -0.556 175.516 176.094 -0.038 0.000 1.166 60 V CA -0.303 61.769 62.300 -0.379 0.000 0.974 60 V CB 2.719 34.458 31.823 -0.140 0.000 1.040 60 V HN 1.072 nan 8.190 nan 0.000 0.428 61 T N 6.904 121.586 114.554 0.213 0.000 2.771 61 T HA 0.657 5.007 4.350 0.001 0.000 0.291 61 T C -0.469 174.369 174.700 0.231 0.000 0.954 61 T CA -0.187 62.097 62.100 0.307 0.000 1.045 61 T CB 0.581 69.715 68.868 0.442 0.000 0.917 61 T HN 0.470 nan 8.240 nan 0.000 0.484 62 L N 2.465 123.799 121.223 0.185 0.000 2.370 62 L HA 0.476 4.816 4.340 0.001 0.000 0.266 62 L C 0.362 177.163 176.870 -0.116 0.000 1.002 62 L CA -1.194 53.676 54.840 0.050 0.000 0.818 62 L CB 1.973 44.072 42.059 0.066 0.000 1.325 62 L HN 0.661 nan 8.230 nan 0.000 0.418 63 D N 1.499 121.614 120.400 -0.474 0.000 2.399 63 D HA 0.074 4.714 4.640 0.001 0.000 0.241 63 D C 0.833 177.101 176.300 -0.053 0.000 1.133 63 D CA 0.318 53.886 54.000 -0.720 0.000 0.890 63 D CB 2.033 42.493 40.800 -0.566 0.000 1.201 63 D HN 0.673 nan 8.370 nan 0.000 0.432 64 A N 3.743 126.675 122.820 0.186 0.000 1.917 64 A HA -0.132 4.189 4.320 0.001 0.000 0.219 64 A C 2.108 179.906 177.584 0.356 0.000 1.182 64 A CA 2.151 54.395 52.037 0.346 0.000 0.633 64 A CB -1.200 18.028 19.000 0.381 0.000 0.819 64 A HN 0.759 nan 8.150 nan 0.000 0.448 65 G N -0.130 108.864 108.800 0.323 0.000 2.469 65 G HA2 -0.234 3.726 3.960 0.001 0.000 0.219 65 G HA3 -0.234 3.726 3.960 0.001 0.000 0.219 65 G C 1.508 176.526 174.900 0.198 0.000 1.150 65 G CA 1.233 46.487 45.100 0.258 0.000 0.763 65 G HN 0.481 nan 8.290 nan 0.000 0.561 66 L N 0.197 121.475 121.223 0.091 0.000 2.240 66 L HA 0.017 4.357 4.340 0.001 0.000 0.211 66 L C 2.905 179.861 176.870 0.144 0.000 1.106 66 L CA -0.012 54.858 54.840 0.051 0.000 0.793 66 L CB -0.369 41.566 42.059 -0.207 0.000 0.927 66 L HN 0.065 nan 8.230 nan 0.000 0.446 67 V N -0.399 119.618 119.914 0.172 0.000 2.332 67 V HA -0.350 3.770 4.120 0.001 0.000 0.248 67 V C 2.312 178.546 176.094 0.234 0.000 1.055 67 V CA 2.055 64.473 62.300 0.197 0.000 1.038 67 V CB -0.736 31.230 31.823 0.239 0.000 0.651 67 V HN 0.427 nan 8.190 nan 0.000 0.450 68 Y N 1.498 121.893 120.300 0.158 0.000 2.128 68 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 68 Y C 2.381 178.367 175.900 0.143 0.000 1.154 68 Y CA 2.102 60.293 58.100 0.151 0.000 1.149 68 Y CB -0.428 38.071 38.460 0.064 0.000 0.976 68 Y HN 0.296 nan 8.280 nan 0.000 0.505 69 D N 0.211 120.687 120.400 0.127 0.000 2.123 69 D HA -0.195 4.445 4.640 0.001 0.000 0.196 69 D C 2.248 178.536 176.300 -0.020 0.000 0.992 69 D CA 1.585 55.598 54.000 0.021 0.000 0.833 69 D CB -0.596 40.294 40.800 0.151 0.000 0.954 69 D HN 0.501 nan 8.370 nan 0.000 0.455 70 A N -0.124 122.734 122.820 0.063 0.000 2.067 70 A HA -0.183 4.138 4.320 0.001 0.000 0.219 70 A C 2.092 179.699 177.584 0.039 0.000 1.158 70 A CA 1.054 53.124 52.037 0.057 0.000 0.661 70 A CB -0.935 18.122 19.000 0.096 0.000 0.801 70 A HN 0.477 nan 8.150 nan 0.000 0.452 71 Y N 0.044 120.289 120.300 -0.092 0.000 2.200 71 Y HA 0.078 4.628 4.550 0.000 0.000 0.290 71 Y C 0.403 176.223 175.900 -0.132 0.000 1.137 71 Y CA 0.004 58.040 58.100 -0.107 0.000 1.163 71 Y CB -0.179 38.208 38.460 -0.120 0.000 0.988 71 Y HN 0.156 nan 8.280 nan 0.000 0.518 72 L N 1.880 122.761 121.223 -0.569 0.000 2.516 72 L HA 0.052 4.392 4.340 0.001 0.000 0.288 72 L C 0.786 177.419 176.870 -0.396 0.000 1.246 72 L CA 0.658 55.114 54.840 -0.639 0.000 0.844 72 L CB -0.263 41.539 42.059 -0.428 0.000 1.106 72 L HN 0.330 nan 8.230 nan 0.000 0.509 73 A N 4.958 127.568 122.820 -0.350 0.000 2.483 73 A HA 0.429 4.749 4.320 0.001 0.000 0.238 73 A C -1.461 176.037 177.584 -0.143 0.000 1.070 73 A CA -0.572 51.344 52.037 -0.202 0.000 0.770 73 A CB -0.478 18.425 19.000 -0.162 0.000 1.008 73 A HN 0.753 nan 8.150 nan 0.000 0.497 74 P HA 0.121 nan 4.420 nan 0.000 0.266 74 P C 0.202 177.457 177.300 -0.074 0.000 1.381 74 P CA 0.130 63.180 63.100 -0.083 0.000 0.940 74 P CB -0.008 31.656 31.700 -0.061 0.000 1.435 75 N N 0.992 119.641 118.700 -0.085 0.000 2.173 75 N HA -0.086 4.654 4.740 0.001 0.000 0.184 75 N C 0.031 175.515 175.510 -0.042 0.000 1.025 75 N CA 0.398 53.412 53.050 -0.060 0.000 0.852 75 N CB -0.707 37.747 38.487 -0.055 0.000 0.998 75 N HN 0.026 nan 8.380 nan 0.000 0.427 76 N N 0.373 119.038 118.700 -0.058 0.000 2.667 76 N HA -0.145 4.596 4.740 0.001 0.000 0.263 76 N C -1.460 174.086 175.510 0.060 0.000 1.038 76 N CA -0.027 53.029 53.050 0.010 0.000 0.749 76 N CB -0.923 37.568 38.487 0.007 0.000 0.892 76 N HN 0.246 nan 8.380 nan 0.000 0.546 77 L N -0.054 121.215 121.223 0.077 0.000 2.334 77 L HA 0.521 4.862 4.340 0.001 0.000 0.275 77 L C 0.489 177.409 176.870 0.082 0.000 1.036 77 L CA -0.725 54.151 54.840 0.061 0.000 0.807 77 L CB 1.159 43.239 42.059 0.036 0.000 1.231 77 L HN 0.005 nan 8.230 nan 0.000 0.438 78 K N 2.626 123.046 120.400 0.033 0.000 2.270 78 K HA 0.474 4.795 4.320 0.001 0.000 0.255 78 K C -2.516 174.065 176.600 -0.032 0.000 0.936 78 K CA -2.296 53.992 56.287 0.001 0.000 0.809 78 K CB 1.897 34.392 32.500 -0.007 0.000 1.131 78 K HN 0.200 nan 8.250 nan 0.000 0.427 79 P HA 0.089 nan 4.420 nan 0.000 0.271 79 P C 0.160 177.370 177.300 -0.149 0.000 1.216 79 P CA -0.100 62.894 63.100 -0.176 0.000 0.771 79 P CB 1.053 32.477 31.700 -0.459 0.000 0.864 80 V N 2.846 122.712 119.914 -0.080 0.000 3.305 80 V HA 0.093 4.213 4.120 0.001 0.000 0.247 80 V C 0.318 176.435 176.094 0.039 0.000 1.426 80 V CA 0.457 62.744 62.300 -0.021 0.000 1.162 80 V CB 1.046 32.876 31.823 0.013 0.000 0.961 80 V HN 0.265 nan 8.190 nan 0.000 0.449 81 V N 0.934 120.905 119.914 0.096 0.000 2.612 81 V HA 0.810 4.931 4.120 0.001 0.000 0.301 81 V C -0.371 175.877 176.094 0.256 0.000 1.059 81 V CA -0.510 61.913 62.300 0.206 0.000 0.886 81 V CB 1.542 33.521 31.823 0.261 0.000 1.007 81 V HN 0.258 nan 8.190 nan 0.000 0.426 82 A N 3.793 126.806 122.820 0.322 0.000 2.301 82 A HA 0.701 5.021 4.320 0.001 0.000 0.312 82 A C 0.054 177.948 177.584 0.516 0.000 1.182 82 A CA -0.507 51.769 52.037 0.398 0.000 0.826 82 A CB 0.419 19.660 19.000 0.401 0.000 1.134 82 A HN 0.841 nan 8.150 nan 0.000 0.501 83 E N 0.659 121.129 120.200 0.449 0.000 2.392 83 E HA 0.356 4.707 4.350 0.001 0.000 0.264 83 E C -0.792 175.782 176.600 -0.042 0.000 1.024 83 E CA 0.401 56.899 56.400 0.165 0.000 0.903 83 E CB 0.576 30.262 29.700 -0.022 0.000 0.963 83 E HN 0.553 nan 8.360 nan 0.000 0.432 84 F N 0.766 120.495 119.950 -0.368 0.000 2.561 84 F HA 0.606 5.133 4.527 0.000 0.000 0.321 84 F C -1.188 174.262 175.800 -0.583 0.000 1.065 84 F CA -0.972 56.793 58.000 -0.392 0.000 0.934 84 F CB 0.724 39.648 39.000 -0.127 0.000 1.215 84 F HN 0.286 nan 8.300 nan 0.000 0.471 85 Y N 0.465 120.819 120.300 0.090 0.000 2.805 85 Y HA 0.737 5.287 4.550 0.001 0.000 0.321 85 Y C 1.258 177.143 175.900 -0.025 0.000 1.203 85 Y CA -0.383 57.700 58.100 -0.028 0.000 1.165 85 Y CB 1.017 39.415 38.460 -0.105 0.000 1.371 85 Y HN 1.006 nan 8.280 nan 0.000 0.564 86 G N 0.626 109.485 108.800 0.098 0.000 4.766 86 G HA2 -0.231 3.729 3.960 0.001 0.000 0.314 86 G HA3 -0.231 3.729 3.960 0.001 0.000 0.314 86 G C 0.044 174.641 174.900 -0.504 0.000 1.427 86 G CA 0.581 45.606 45.100 -0.124 0.000 1.024 86 G HN 1.462 nan 8.290 nan 0.000 0.754 87 S N -1.118 114.332 115.700 -0.418 0.000 2.615 87 S HA 0.701 5.171 4.470 0.001 0.000 0.269 87 S C 0.468 175.013 174.600 -0.093 0.000 1.161 87 S CA 0.347 58.247 58.200 -0.500 0.000 0.817 87 S CB 1.666 64.699 63.200 -0.278 0.000 1.131 87 S HN 0.642 nan 8.310 nan 0.000 0.467 88 K N 0.274 120.664 120.400 -0.017 0.000 2.155 88 K HA -0.007 4.313 4.320 0.001 0.000 0.203 88 K C 0.839 177.450 176.600 0.017 0.000 1.052 88 K CA 1.522 57.911 56.287 0.171 0.000 0.948 88 K CB -0.213 32.364 32.500 0.127 0.000 0.728 88 K HN 0.604 nan 8.250 nan 0.000 0.448 89 E N 0.633 120.816 120.200 -0.030 0.000 2.481 89 E HA -0.023 4.327 4.350 0.001 0.000 0.195 89 E C -0.066 176.498 176.600 -0.060 0.000 1.047 89 E CA 0.499 56.872 56.400 -0.046 0.000 0.867 89 E CB 0.240 29.916 29.700 -0.040 0.000 0.858 89 E HN 0.150 nan 8.360 nan 0.000 0.513 90 D N 0.454 120.813 120.400 -0.068 0.000 2.586 90 D HA 0.089 4.729 4.640 0.001 0.000 0.254 90 D C -2.730 173.530 176.300 -0.066 0.000 1.248 90 D CA -1.758 52.205 54.000 -0.061 0.000 0.843 90 D CB 0.946 41.721 40.800 -0.042 0.000 1.332 90 D HN -0.128 nan 8.370 nan 0.000 0.523 91 P HA 0.145 nan 4.420 nan 0.000 0.274 91 P C -0.428 176.836 177.300 -0.060 0.000 1.291 91 P CA -0.068 62.882 63.100 -0.251 0.000 0.815 91 P CB 0.553 31.813 31.700 -0.733 0.000 0.897 92 Q N 1.821 121.645 119.800 0.040 0.000 2.322 92 Q HA 0.214 4.555 4.340 0.001 0.000 0.256 92 Q C 0.513 176.552 176.000 0.065 0.000 0.960 92 Q CA -0.045 55.705 55.803 -0.088 0.000 0.934 92 Q CB 0.819 29.367 28.738 -0.318 0.000 1.200 92 Q HN 0.429 nan 8.270 nan 0.000 0.435 93 T N 0.258 114.900 114.554 0.147 0.000 3.264 93 T HA 0.358 4.708 4.350 0.001 0.000 0.257 93 T C -0.225 174.685 174.700 0.350 0.000 0.976 93 T CA -0.398 61.872 62.100 0.283 0.000 0.908 93 T CB -0.649 68.377 68.868 0.263 0.000 1.082 93 T HN 0.407 nan 8.240 nan 0.000 0.567 94 F N -0.535 119.521 119.950 0.178 0.000 2.645 94 F HA 0.807 5.334 4.527 0.001 0.000 0.310 94 F C -1.299 174.431 175.800 -0.115 0.000 1.102 94 F CA -2.183 55.791 58.000 -0.043 0.000 0.952 94 F CB 1.016 39.865 39.000 -0.251 0.000 1.326 94 F HN 0.098 nan 8.300 nan 0.000 0.456 95 Y N -0.918 119.179 120.300 -0.338 0.000 2.705 95 Y HA 0.784 5.335 4.550 0.001 0.000 0.332 95 Y C -2.091 173.375 175.900 -0.724 0.000 1.157 95 Y CA -2.715 54.966 58.100 -0.698 0.000 1.091 95 Y CB 0.777 38.802 38.460 -0.725 0.000 1.301 95 Y HN 0.605 nan 8.280 nan 0.000 0.488 96 Y N 0.804 120.718 120.300 -0.644 0.000 2.341 96 Y HA 0.704 5.254 4.550 0.000 0.000 0.337 96 Y C 0.107 175.933 175.900 -0.123 0.000 1.014 96 Y CA -1.079 56.774 58.100 -0.412 0.000 1.111 96 Y CB 1.833 40.021 38.460 -0.454 0.000 1.194 96 Y HN 0.874 nan 8.280 nan 0.000 0.462 97 A N 3.740 126.634 122.820 0.122 0.000 2.309 97 A HA 0.628 4.949 4.320 0.001 0.000 0.290 97 A C -0.270 177.488 177.584 0.290 0.000 1.206 97 A CA -0.431 51.737 52.037 0.218 0.000 0.850 97 A CB -0.429 18.666 19.000 0.158 0.000 1.118 97 A HN 0.684 nan 8.150 nan 0.000 0.523 98 V N -0.607 119.486 119.914 0.298 0.000 3.046 98 V HA 0.957 5.077 4.120 0.001 0.000 0.316 98 V C 0.077 176.344 176.094 0.288 0.000 1.104 98 V CA -0.614 61.857 62.300 0.285 0.000 1.006 98 V CB 1.644 33.618 31.823 0.253 0.000 1.058 98 V HN 1.473 nan 8.190 nan 0.000 0.440 99 A N 1.894 124.857 122.820 0.238 0.000 2.285 99 A HA 0.795 5.116 4.320 0.001 0.000 0.310 99 A C -0.558 177.055 177.584 0.049 0.000 1.266 99 A CA -0.557 51.552 52.037 0.120 0.000 0.832 99 A CB 0.823 19.941 19.000 0.196 0.000 1.163 99 A HN 1.117 nan 8.150 nan 0.000 0.499 100 V N 3.158 123.078 119.914 0.009 0.000 2.539 100 V HA 0.650 4.770 4.120 0.001 0.000 0.292 100 V C 0.274 176.406 176.094 0.064 0.000 1.045 100 V CA -0.247 62.098 62.300 0.075 0.000 0.945 100 V CB 1.259 33.162 31.823 0.134 0.000 0.993 100 V HN 1.040 nan 8.190 nan 0.000 0.464 101 V N 1.100 121.076 119.914 0.104 0.000 3.114 101 V HA 0.628 4.748 4.120 0.001 0.000 0.308 101 V C -0.625 175.502 176.094 0.054 0.000 1.168 101 V CA -1.296 61.037 62.300 0.056 0.000 1.015 101 V CB 2.028 33.796 31.823 -0.093 0.000 1.050 101 V HN 0.707 nan 8.190 nan 0.000 0.433 102 K N 1.409 121.775 120.400 -0.057 0.000 2.270 102 K HA 0.311 4.631 4.320 0.001 0.000 0.276 102 K C -0.068 176.424 176.600 -0.180 0.000 1.023 102 K CA -0.449 55.704 56.287 -0.223 0.000 0.955 102 K CB 1.071 33.415 32.500 -0.260 0.000 0.975 102 K HN 0.724 nan 8.250 nan 0.000 0.471 103 K N 1.988 122.276 120.400 -0.188 0.000 2.485 103 K HA -0.119 4.201 4.320 0.001 0.000 0.277 103 K C -0.651 175.876 176.600 -0.123 0.000 0.990 103 K CA 0.569 56.778 56.287 -0.130 0.000 0.994 103 K CB 0.229 32.666 32.500 -0.105 0.000 0.906 103 K HN 0.546 nan 8.250 nan 0.000 0.488 104 D N 1.605 121.938 120.400 -0.113 0.000 2.699 104 D HA -0.143 4.498 4.640 0.001 0.000 0.239 104 D C 0.265 176.514 176.300 -0.085 0.000 1.136 104 D CA 1.508 55.453 54.000 -0.091 0.000 0.668 104 D CB -1.303 39.458 40.800 -0.065 0.000 1.060 104 D HN 0.570 nan 8.370 nan 0.000 0.429 105 S N -2.125 113.499 115.700 -0.126 0.000 2.540 105 S HA 0.465 4.935 4.470 0.001 0.000 0.218 105 S C 1.736 176.321 174.600 -0.025 0.000 0.977 105 S CA 0.762 58.926 58.200 -0.059 0.000 0.918 105 S CB 1.320 64.506 63.200 -0.023 0.000 0.806 105 S HN 0.936 nan 8.310 nan 0.000 0.496 106 G N 2.258 110.992 108.800 -0.111 0.000 4.165 106 G HA2 -0.270 3.691 3.960 0.001 0.000 0.211 106 G HA3 -0.270 3.691 3.960 0.001 0.000 0.211 106 G C 0.057 174.920 174.900 -0.061 0.000 1.469 106 G CA -0.154 44.927 45.100 -0.032 0.000 0.964 106 G HN 0.931 nan 8.290 nan 0.000 0.613 107 F N 2.477 122.431 119.950 0.008 0.000 2.539 107 F HA 0.728 5.255 4.527 0.000 0.000 0.340 107 F C 0.480 176.300 175.800 0.032 0.000 1.185 107 F CA -0.404 57.609 58.000 0.021 0.000 1.333 107 F CB 0.342 39.359 39.000 0.027 0.000 1.152 107 F HN 0.417 nan 8.300 nan 0.000 0.602 108 Q N 1.794 121.718 119.800 0.208 0.000 2.418 108 Q HA 0.294 4.634 4.340 0.001 0.000 0.276 108 Q C 0.990 177.145 176.000 0.259 0.000 1.081 108 Q CA -0.988 54.895 55.803 0.134 0.000 0.864 108 Q CB 1.482 30.271 28.738 0.085 0.000 1.384 108 Q HN 0.955 nan 8.270 nan 0.000 0.467 109 M N 2.089 121.807 119.600 0.197 0.000 2.113 109 M HA -0.248 4.232 4.480 0.001 0.000 0.255 109 M C 1.105 177.535 176.300 0.216 0.000 1.073 109 M CA 2.221 57.656 55.300 0.225 0.000 1.091 109 M CB -0.470 32.225 32.600 0.160 0.000 1.309 109 M HN 0.704 nan 8.290 nan 0.000 0.407 110 N N -0.355 118.440 118.700 0.159 0.000 2.434 110 N HA -0.073 4.667 4.740 0.001 0.000 0.196 110 N C 0.213 175.807 175.510 0.139 0.000 1.183 110 N CA 0.468 53.599 53.050 0.134 0.000 0.849 110 N CB -0.401 38.138 38.487 0.088 0.000 0.992 110 N HN 0.658 nan 8.380 nan 0.000 0.460 111 Q N -0.032 119.871 119.800 0.172 0.000 2.135 111 Q HA 0.333 4.674 4.340 0.001 0.000 0.231 111 Q C 1.084 177.128 176.000 0.074 0.000 0.817 111 Q CA -0.199 55.678 55.803 0.124 0.000 1.073 111 Q CB 0.662 29.497 28.738 0.161 0.000 1.176 111 Q HN 0.251 nan 8.270 nan 0.000 0.478 112 L N 0.229 121.538 121.223 0.143 0.000 2.376 112 L HA 0.011 4.351 4.340 0.001 0.000 0.219 112 L C 1.177 177.873 176.870 -0.289 0.000 1.133 112 L CA 0.460 55.362 54.840 0.103 0.000 0.816 112 L CB -0.087 42.235 42.059 0.438 0.000 0.933 112 L HN 0.225 nan 8.230 nan 0.000 0.449 113 R N 0.598 120.736 120.500 -0.602 0.000 2.486 113 R HA 0.033 4.373 4.340 0.001 0.000 0.303 113 R C 1.054 176.977 176.300 -0.629 0.000 0.958 113 R CA 1.018 56.384 56.100 -1.224 0.000 1.077 113 R CB -0.005 29.850 30.300 -0.741 0.000 0.921 113 R HN 0.338 nan 8.270 nan 0.000 0.406 114 G N 2.968 111.423 108.800 -0.574 0.000 2.159 114 G HA2 -0.238 3.723 3.960 0.001 0.000 0.256 114 G HA3 -0.238 3.723 3.960 0.001 0.000 0.256 114 G C -0.338 174.468 174.900 -0.157 0.000 0.977 114 G CA 0.146 45.089 45.100 -0.262 0.000 0.652 114 G HN 0.504 nan 8.290 nan 0.000 0.531 115 K N 0.356 120.674 120.400 -0.136 0.000 2.106 115 K HA 0.538 4.858 4.320 0.001 0.000 0.246 115 K C 0.410 177.049 176.600 0.064 0.000 0.987 115 K CA -0.553 55.651 56.287 -0.137 0.000 0.904 115 K CB 0.982 33.225 32.500 -0.428 0.000 1.071 115 K HN 0.317 nan 8.250 nan 0.000 0.453 116 K N 1.062 121.443 120.400 -0.031 0.000 2.227 116 K HA 0.206 4.526 4.320 0.001 0.000 0.280 116 K C 0.002 176.516 176.600 -0.143 0.000 1.041 116 K CA -0.393 55.876 56.287 -0.030 0.000 0.905 116 K CB 1.016 33.496 32.500 -0.034 0.000 1.068 116 K HN 0.675 nan 8.250 nan 0.000 0.470 117 S N 0.937 116.471 115.700 -0.277 0.000 2.549 117 S HA 0.460 4.931 4.470 0.001 0.000 0.297 117 S C -0.279 174.163 174.600 -0.263 0.000 1.115 117 S CA -0.907 57.033 58.200 -0.432 0.000 1.059 117 S CB 0.977 63.602 63.200 -0.958 0.000 1.046 117 S HN 0.595 nan 8.310 nan 0.000 0.506 118 c N 3.830 122.238 118.600 -0.320 0.000 2.301 118 c HA 0.593 5.164 4.570 0.001 0.000 0.323 118 c C 0.011 174.011 174.090 -0.149 0.000 1.265 118 c CA -0.636 55.587 56.329 -0.177 0.000 1.503 118 c CB -0.879 41.515 42.510 -0.194 0.000 2.195 118 c HN 0.875 nan 8.230 nan 0.000 0.477 119 H N 1.188 120.349 119.070 0.152 0.000 2.573 119 H HA 0.266 4.822 4.556 0.000 0.000 0.351 119 H C 1.076 176.475 175.328 0.118 0.000 1.163 119 H CA 0.003 56.187 56.048 0.227 0.000 1.205 119 H CB 1.929 31.869 29.762 0.298 0.000 1.605 119 H HN 0.695 nan 8.280 nan 0.000 0.525 120 T N -0.067 114.598 114.554 0.184 0.000 2.821 120 T HA 0.125 4.476 4.350 0.001 0.000 0.267 120 T C 0.980 175.586 174.700 -0.156 0.000 1.046 120 T CA 0.676 62.732 62.100 -0.074 0.000 1.139 120 T CB 0.133 68.862 68.868 -0.232 0.000 0.871 120 T HN 0.797 nan 8.240 nan 0.000 0.454 121 G N 0.518 109.315 108.800 -0.005 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 -1.503 173.345 174.900 -0.086 0.000 1.644 121 G CA -0.815 44.259 45.100 -0.044 0.000 0.899 121 G HN 0.540 nan 8.290 nan 0.000 0.667 122 L N 2.094 123.161 121.223 -0.261 0.000 2.513 122 L HA 0.478 4.819 4.340 0.001 0.000 0.272 122 L C 1.492 178.086 176.870 -0.461 0.000 1.187 122 L CA 2.658 57.070 54.840 -0.713 0.000 0.895 122 L CB 0.586 42.226 42.059 -0.699 0.000 1.147 122 L HN 2.289 nan 8.230 nan 0.000 0.483 123 G N 3.388 111.884 108.800 -0.506 0.000 2.254 123 G HA2 -0.243 3.717 3.960 0.001 0.000 0.225 123 G HA3 -0.243 3.717 3.960 0.001 0.000 0.225 123 G C 0.674 175.620 174.900 0.076 0.000 1.003 123 G CA 0.170 45.215 45.100 -0.092 0.000 0.622 123 G HN 0.684 nan 8.290 nan 0.000 0.507 124 R N 0.955 121.488 120.500 0.055 0.000 2.707 124 R HA 0.596 4.936 4.340 0.001 0.000 0.270 124 R C 1.523 177.961 176.300 0.230 0.000 1.083 124 R CA 0.216 56.368 56.100 0.086 0.000 1.182 124 R CB 0.503 30.789 30.300 -0.023 0.000 1.084 124 R HN 0.199 nan 8.270 nan 0.000 0.528 125 S N 0.959 116.810 115.700 0.251 0.000 2.343 125 S HA -0.154 4.316 4.470 0.001 0.000 0.212 125 S C 1.936 176.685 174.600 0.249 0.000 1.033 125 S CA 1.303 59.669 58.200 0.277 0.000 1.004 125 S CB -0.348 62.981 63.200 0.215 0.000 0.977 125 S HN 0.751 nan 8.310 nan 0.000 0.427 126 A N 1.078 124.087 122.820 0.315 0.000 1.969 126 A HA 0.113 4.433 4.320 0.001 0.000 0.218 126 A C 2.192 179.971 177.584 0.325 0.000 1.169 126 A CA 1.683 53.922 52.037 0.336 0.000 0.635 126 A CB -1.174 18.134 19.000 0.514 0.000 0.810 126 A HN 0.545 nan 8.150 nan 0.000 0.445 127 G N -3.058 105.928 108.800 0.310 0.000 2.623 127 G HA2 0.043 4.004 3.960 0.001 0.000 0.214 127 G HA3 0.043 4.004 3.960 0.001 0.000 0.214 127 G C 1.124 176.319 174.900 0.492 0.000 1.138 127 G CA 0.886 46.206 45.100 0.367 0.000 0.794 127 G HN 0.630 nan 8.290 nan 0.000 0.535 128 W N -0.495 120.878 121.300 0.120 0.000 5.056 128 W HA 0.050 4.711 4.660 0.001 0.000 0.174 128 W C 1.317 177.834 176.519 -0.003 0.000 2.712 128 W CA 0.168 57.539 57.345 0.045 0.000 2.038 128 W CB -0.471 28.990 29.460 0.002 0.000 1.247 128 W HN 0.043 nan 8.180 nan 0.000 0.926 129 N N 1.733 120.567 118.700 0.224 0.000 2.091 129 N HA -0.204 4.536 4.740 0.001 0.000 0.193 129 N C 1.509 176.999 175.510 -0.033 0.000 1.021 129 N CA 2.436 55.537 53.050 0.084 0.000 0.862 129 N CB -0.635 37.964 38.487 0.186 0.000 1.018 129 N HN 0.136 nan 8.380 nan 0.000 0.429 130 I N 0.826 121.409 120.570 0.023 0.000 2.206 130 I HA -0.079 4.092 4.170 0.001 0.000 0.239 130 I C -0.649 175.408 176.117 -0.100 0.000 1.078 130 I CA 0.957 62.258 61.300 0.002 0.000 1.367 130 I CB -2.317 35.720 38.000 0.062 0.000 1.078 130 I HN 0.012 nan 8.210 nan 0.000 0.413 131 P HA -0.140 nan 4.420 nan 0.000 0.213 131 P C 2.018 179.089 177.300 -0.381 0.000 1.170 131 P CA 1.443 64.316 63.100 -0.378 0.000 0.902 131 P CB -0.064 31.035 31.700 -1.001 0.000 0.789 132 I N -0.556 119.704 120.570 -0.515 0.000 2.264 132 I HA -0.141 4.029 4.170 0.001 0.000 0.248 132 I C 2.473 178.399 176.117 -0.319 0.000 1.111 132 I CA 1.980 62.952 61.300 -0.547 0.000 1.382 132 I CB -2.309 35.079 38.000 -1.019 0.000 1.060 132 I HN 0.029 nan 8.210 nan 0.000 0.418 133 G N 1.233 109.876 108.800 -0.261 0.000 2.469 133 G HA2 -0.209 3.751 3.960 0.001 0.000 0.219 133 G HA3 -0.209 3.751 3.960 0.001 0.000 0.219 133 G C 1.624 176.460 174.900 -0.106 0.000 1.150 133 G CA 0.270 45.271 45.100 -0.165 0.000 0.763 133 G HN 0.240 nan 8.290 nan 0.000 0.561 134 L N -0.434 120.724 121.223 -0.109 0.000 2.395 134 L HA 0.153 4.494 4.340 0.001 0.000 0.218 134 L C 2.402 179.219 176.870 -0.088 0.000 1.130 134 L CA 0.823 55.621 54.840 -0.070 0.000 0.826 134 L CB -0.354 41.681 42.059 -0.039 0.000 0.941 134 L HN 0.170 nan 8.230 nan 0.000 0.451 135 L N -2.576 118.550 121.223 -0.161 0.000 2.470 135 L HA -0.014 4.326 4.340 0.001 0.000 0.219 135 L C 2.099 178.806 176.870 -0.271 0.000 1.071 135 L CA 0.629 55.306 54.840 -0.271 0.000 0.850 135 L CB -1.145 40.631 42.059 -0.471 0.000 1.040 135 L HN 0.116 nan 8.230 nan 0.000 0.475 136 Y N 0.090 120.207 120.300 -0.305 0.000 2.181 136 Y HA -0.409 4.142 4.550 0.000 0.000 0.279 136 Y C 2.443 178.227 175.900 -0.193 0.000 1.228 136 Y CA 2.219 60.168 58.100 -0.251 0.000 1.164 136 Y CB -0.276 38.070 38.460 -0.191 0.000 0.959 136 Y HN 0.213 nan 8.280 nan 0.000 0.521 137 c N 0.287 118.840 118.600 -0.079 0.000 2.696 137 c HA 0.092 4.662 4.570 0.001 0.000 0.264 137 c C 0.786 174.800 174.090 -0.126 0.000 1.288 137 c CA 0.682 56.961 56.329 -0.084 0.000 1.717 137 c CB -1.349 41.184 42.510 0.038 0.000 1.893 137 c HN 0.739 nan 8.230 nan 0.000 0.577 138 D N -0.363 119.943 120.400 -0.156 0.000 2.788 138 D HA 0.287 4.927 4.640 0.001 0.000 0.289 138 D C -0.067 176.121 176.300 -0.186 0.000 1.340 138 D CA -0.133 53.793 54.000 -0.123 0.000 0.831 138 D CB -0.218 40.554 40.800 -0.048 0.000 1.103 138 D HN 0.239 nan 8.370 nan 0.000 0.476 139 L N 0.610 121.644 121.223 -0.315 0.000 2.439 139 L HA 0.462 4.803 4.340 0.001 0.000 0.261 139 L C -1.863 174.907 176.870 -0.166 0.000 1.153 139 L CA -1.959 52.696 54.840 -0.309 0.000 0.808 139 L CB 0.671 42.468 42.059 -0.436 0.000 1.126 139 L HN 0.032 nan 8.230 nan 0.000 0.460 140 P HA 0.153 nan 4.420 nan 0.000 0.279 140 P C -1.197 176.052 177.300 -0.085 0.000 1.239 140 P CA -0.518 62.551 63.100 -0.051 0.000 0.789 140 P CB 0.692 32.393 31.700 0.002 0.000 0.933 141 E N 3.156 123.311 120.200 -0.074 0.000 2.354 141 E HA 0.243 4.594 4.350 0.001 0.000 0.269 141 E C -1.616 174.967 176.600 -0.030 0.000 1.036 141 E CA -1.484 54.877 56.400 -0.066 0.000 0.876 141 E CB -0.233 29.435 29.700 -0.054 0.000 1.009 141 E HN 0.453 nan 8.360 nan 0.000 0.416 142 P HA 0.163 nan 4.420 nan 0.000 0.280 142 P C -0.183 177.091 177.300 -0.043 0.000 1.244 142 P CA -0.276 62.811 63.100 -0.022 0.000 0.784 142 P CB 0.958 32.664 31.700 0.010 0.000 0.913 143 R N 1.095 121.543 120.500 -0.086 0.000 2.299 143 R HA 0.103 4.443 4.340 0.001 0.000 0.197 143 R C 0.718 177.020 176.300 0.004 0.000 0.971 143 R CA 0.360 56.373 56.100 -0.145 0.000 1.030 143 R CB 0.197 30.240 30.300 -0.428 0.000 0.932 143 R HN 0.435 nan 8.270 nan 0.000 0.477 144 K N 1.918 122.342 120.400 0.040 0.000 2.323 144 K HA 0.290 4.610 4.320 0.001 0.000 0.259 144 K C -2.356 174.292 176.600 0.080 0.000 0.947 144 K CA -2.063 54.270 56.287 0.078 0.000 0.819 144 K CB 1.614 34.164 32.500 0.084 0.000 1.109 144 K HN -0.182 nan 8.250 nan 0.000 0.429 145 P HA 0.037 nan 4.420 nan 0.000 0.276 145 P C 0.447 177.771 177.300 0.041 0.000 1.252 145 P CA -0.613 62.542 63.100 0.093 0.000 0.802 145 P CB 0.824 32.612 31.700 0.147 0.000 1.035 146 L N 1.637 122.890 121.223 0.049 0.000 2.017 146 L HA -0.193 4.147 4.340 0.001 0.000 0.208 146 L C 2.122 178.984 176.870 -0.014 0.000 1.073 146 L CA 2.077 56.965 54.840 0.079 0.000 0.745 146 L CB -1.248 40.921 42.059 0.183 0.000 0.894 146 L HN 0.332 nan 8.230 nan 0.000 0.432 147 E N -0.314 119.750 120.200 -0.227 0.000 2.130 147 E HA -0.290 4.061 4.350 0.001 0.000 0.196 147 E C 2.205 178.569 176.600 -0.393 0.000 0.998 147 E CA 1.706 57.809 56.400 -0.495 0.000 0.806 147 E CB -0.247 28.584 29.700 -1.450 0.000 0.738 147 E HN 0.455 nan 8.360 nan 0.000 0.459 148 K N -0.018 120.206 120.400 -0.294 0.000 2.057 148 K HA -0.064 4.256 4.320 0.001 0.000 0.206 148 K C 2.028 178.674 176.600 0.077 0.000 1.050 148 K CA 1.155 57.490 56.287 0.081 0.000 0.935 148 K CB -0.086 32.547 32.500 0.222 0.000 0.715 148 K HN 0.155 nan 8.250 nan 0.000 0.439 149 A N 0.417 123.252 122.820 0.025 0.000 1.929 149 A HA -0.060 4.260 4.320 0.001 0.000 0.216 149 A C 2.176 179.777 177.584 0.028 0.000 1.176 149 A CA 1.252 53.291 52.037 0.004 0.000 0.628 149 A CB -0.447 18.509 19.000 -0.074 0.000 0.816 149 A HN 0.151 nan 8.150 nan 0.000 0.444 150 V N -0.035 119.907 119.914 0.047 0.000 2.270 150 V HA -0.235 3.885 4.120 0.001 0.000 0.245 150 V C 3.075 179.351 176.094 0.304 0.000 1.043 150 V CA 1.927 64.306 62.300 0.131 0.000 1.014 150 V CB -1.260 30.660 31.823 0.163 0.000 0.645 150 V HN 0.591 nan 8.190 nan 0.000 0.447 151 A N 0.454 123.427 122.820 0.255 0.000 1.940 151 A HA -0.242 4.078 4.320 0.001 0.000 0.219 151 A C 1.955 179.684 177.584 0.241 0.000 1.176 151 A CA 2.224 54.427 52.037 0.277 0.000 0.631 151 A CB -0.660 18.486 19.000 0.244 0.000 0.814 151 A HN 0.612 nan 8.150 nan 0.000 0.446 152 N N -1.639 117.174 118.700 0.188 0.000 2.409 152 N HA 0.003 4.743 4.740 0.001 0.000 0.179 152 N C 1.182 176.763 175.510 0.118 0.000 1.032 152 N CA 0.846 53.978 53.050 0.137 0.000 0.898 152 N CB -0.439 38.109 38.487 0.102 0.000 0.971 152 N HN 0.594 nan 8.380 nan 0.000 0.441 153 F N 0.379 120.306 119.950 -0.038 0.000 2.149 153 F HA 0.175 4.702 4.527 0.000 0.000 0.294 153 F C 0.369 176.038 175.800 -0.219 0.000 1.095 153 F CA 0.475 58.359 58.000 -0.193 0.000 1.276 153 F CB -0.076 38.709 39.000 -0.359 0.000 1.023 153 F HN -0.255 nan 8.300 nan 0.000 0.480 154 F N 0.439 120.460 119.950 0.117 0.000 2.375 154 F HA 0.206 4.733 4.527 0.001 0.000 0.313 154 F C 1.356 177.148 175.800 -0.014 0.000 1.176 154 F CA -0.355 57.649 58.000 0.007 0.000 1.142 154 F CB 0.485 39.597 39.000 0.187 0.000 1.275 154 F HN -0.118 nan 8.300 nan 0.000 0.544 155 S N 0.511 116.316 115.700 0.174 0.000 2.945 155 S HA 0.562 5.032 4.470 0.001 0.000 0.227 155 S C 0.064 174.735 174.600 0.118 0.000 1.353 155 S CA -0.009 58.248 58.200 0.094 0.000 1.236 155 S CB -0.931 62.282 63.200 0.022 0.000 1.069 155 S HN 1.389 nan 8.310 nan 0.000 0.509 156 G N 0.742 109.648 108.800 0.177 0.000 2.712 156 G HA2 0.264 4.224 3.960 0.001 0.000 0.686 156 G HA3 0.264 4.224 3.960 0.001 0.000 0.686 156 G C -0.506 174.476 174.900 0.136 0.000 1.181 156 G CA -0.494 44.697 45.100 0.152 0.000 0.762 156 G HN 1.693 nan 8.290 nan 0.000 0.641 157 S N -1.308 114.476 115.700 0.140 0.000 2.757 157 S HA 0.759 5.229 4.470 0.001 0.000 0.285 157 S C -0.789 173.907 174.600 0.161 0.000 1.196 157 S CA -0.272 57.999 58.200 0.117 0.000 0.856 157 S CB 1.838 65.117 63.200 0.132 0.000 1.212 157 S HN 2.325 nan 8.310 nan 0.000 0.516 158 c N 1.601 120.323 118.600 0.204 0.000 2.356 158 c HA 0.842 5.412 4.570 0.001 0.000 0.324 158 c C 0.045 174.307 174.090 0.287 0.000 1.167 158 c CA 0.193 56.656 56.329 0.224 0.000 1.420 158 c CB -0.584 42.051 42.510 0.209 0.000 2.036 158 c HN 1.116 nan 8.230 nan 0.000 0.435 159 A N 7.954 130.892 122.820 0.196 0.000 2.786 159 A HA 0.629 4.950 4.320 0.001 0.000 0.346 159 A C -2.718 174.911 177.584 0.075 0.000 1.265 159 A CA -1.177 50.914 52.037 0.090 0.000 0.858 159 A CB 0.002 18.960 19.000 -0.070 0.000 1.118 159 A HN 0.709 nan 8.150 nan 0.000 0.482 160 P HA 0.208 nan 4.420 nan 0.000 0.264 160 P C 0.482 177.877 177.300 0.158 0.000 1.183 160 P CA 0.437 63.667 63.100 0.217 0.000 0.763 160 P CB 0.244 32.161 31.700 0.360 0.000 0.807 161 c N 0.990 119.684 118.600 0.157 0.000 5.731 161 c HA -0.107 4.463 4.570 0.001 0.000 0.226 161 c C 1.257 175.377 174.090 0.049 0.000 1.398 161 c CA 0.218 56.625 56.329 0.129 0.000 1.253 161 c CB -2.383 40.264 42.510 0.229 0.000 2.267 161 c HN 0.782 nan 8.230 nan 0.000 0.620 162 A N 0.733 123.557 122.820 0.008 0.000 2.346 162 A HA 0.463 4.784 4.320 0.001 0.000 0.252 162 A C 0.157 177.802 177.584 0.103 0.000 1.089 162 A CA 0.852 52.897 52.037 0.014 0.000 0.797 162 A CB 0.140 19.123 19.000 -0.028 0.000 1.047 162 A HN 0.493 nan 8.150 nan 0.000 0.494 163 D N 0.844 121.357 120.400 0.189 0.000 2.352 163 D HA 0.342 4.982 4.640 0.001 0.000 0.245 163 D C 1.388 177.760 176.300 0.121 0.000 1.224 163 D CA 0.729 54.809 54.000 0.133 0.000 0.879 163 D CB 0.719 41.578 40.800 0.100 0.000 1.057 163 D HN 0.468 nan 8.370 nan 0.000 0.491 164 G N 2.598 111.444 108.800 0.076 0.000 2.418 164 G HA2 -0.282 3.678 3.960 0.001 0.000 0.217 164 G HA3 -0.282 3.678 3.960 0.001 0.000 0.217 164 G C 1.399 176.304 174.900 0.010 0.000 1.158 164 G CA 1.377 46.516 45.100 0.066 0.000 0.771 164 G HN 0.590 nan 8.290 nan 0.000 0.545 165 T N -2.655 111.880 114.554 -0.032 0.000 3.098 165 T HA 0.043 4.393 4.350 0.001 0.000 0.266 165 T C 1.511 176.118 174.700 -0.156 0.000 1.145 165 T CA 1.561 63.620 62.100 -0.069 0.000 1.092 165 T CB 0.124 68.956 68.868 -0.059 0.000 0.908 165 T HN 0.120 nan 8.240 nan 0.000 0.526 166 D N 0.031 120.260 120.400 -0.286 0.000 2.470 166 D HA 0.236 4.877 4.640 0.001 0.000 0.238 166 D C -0.440 175.353 176.300 -0.844 0.000 1.054 166 D CA 0.167 53.774 54.000 -0.656 0.000 0.896 166 D CB 0.405 40.597 40.800 -1.014 0.000 1.118 166 D HN 0.507 nan 8.370 nan 0.000 0.497 167 F N -0.064 119.914 119.950 0.046 0.000 2.622 167 F HA 0.370 4.897 4.527 0.000 0.000 0.338 167 F C -1.940 173.901 175.800 0.068 0.000 1.334 167 F CA -1.870 56.168 58.000 0.064 0.000 1.179 167 F CB 1.604 40.650 39.000 0.078 0.000 1.471 167 F HN -0.213 nan 8.300 nan 0.000 0.576 168 P HA -0.210 nan 4.420 nan 0.000 0.219 168 P C 1.649 179.035 177.300 0.142 0.000 1.146 168 P CA 1.322 64.489 63.100 0.112 0.000 0.808 168 P CB 0.273 32.015 31.700 0.070 0.000 0.779 169 Q N -0.778 119.124 119.800 0.170 0.000 2.369 169 Q HA -0.015 4.326 4.340 0.001 0.000 0.206 169 Q C 1.641 177.755 176.000 0.190 0.000 0.963 169 Q CA 0.569 56.472 55.803 0.167 0.000 0.894 169 Q CB -0.495 28.345 28.738 0.170 0.000 0.965 169 Q HN 0.252 nan 8.270 nan 0.000 0.475 170 L N -0.777 120.575 121.223 0.214 0.000 2.599 170 L HA -0.012 4.328 4.340 0.001 0.000 0.230 170 L C 0.639 177.612 176.870 0.173 0.000 1.141 170 L CA -0.043 54.919 54.840 0.203 0.000 0.877 170 L CB 0.351 42.526 42.059 0.194 0.000 1.009 170 L HN 0.337 nan 8.230 nan 0.000 0.447 171 c N -1.593 117.103 118.600 0.159 0.000 2.976 171 c HA 0.115 4.685 4.570 0.001 0.000 0.274 171 c C 2.020 176.189 174.090 0.133 0.000 1.487 171 c CA -0.657 55.758 56.329 0.144 0.000 1.789 171 c CB -0.282 42.303 42.510 0.125 0.000 2.771 171 c HN 0.481 nan 8.230 nan 0.000 0.551 172 Q N 0.766 120.645 119.800 0.131 0.000 2.079 172 Q HA -0.101 4.239 4.340 0.001 0.000 0.200 172 Q C 1.569 177.640 176.000 0.119 0.000 0.974 172 Q CA 1.442 57.312 55.803 0.112 0.000 0.840 172 Q CB 0.107 28.907 28.738 0.103 0.000 0.898 172 Q HN 0.491 nan 8.270 nan 0.000 0.430 173 L N -0.419 120.885 121.223 0.135 0.000 2.492 173 L HA 0.048 4.388 4.340 0.001 0.000 0.223 173 L C 0.699 177.734 176.870 0.276 0.000 1.132 173 L CA 0.414 55.351 54.840 0.162 0.000 0.850 173 L CB 0.195 42.303 42.059 0.082 0.000 0.966 173 L HN 0.455 nan 8.230 nan 0.000 0.454 174 c N -3.495 115.241 118.600 0.228 0.000 3.430 174 c HA 0.498 5.068 4.570 0.001 0.000 0.268 174 c C -2.667 171.508 174.090 0.141 0.000 1.101 174 c CA -2.265 54.194 56.329 0.217 0.000 1.286 174 c CB -0.201 42.482 42.510 0.289 0.000 1.795 174 c HN 0.018 nan 8.230 nan 0.000 0.569 175 P HA 0.268 nan 4.420 nan 0.000 0.261 175 P C 1.320 178.663 177.300 0.071 0.000 1.165 175 P CA 2.831 65.980 63.100 0.081 0.000 0.759 175 P CB 0.259 31.996 31.700 0.061 0.000 0.772 176 G N 2.432 111.273 108.800 0.068 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 0.440 175.383 174.900 0.072 0.000 0.990 176 G CA -0.223 44.910 45.100 0.056 0.000 0.627 176 G HN 0.705 nan 8.290 nan 0.000 0.522 177 c N 1.090 119.750 118.600 0.100 0.000 3.200 177 c HA 0.061 4.632 4.570 0.001 0.000 0.263 177 c C 1.811 175.971 174.090 0.116 0.000 1.345 177 c CA 0.555 56.958 56.329 0.123 0.000 2.274 177 c CB -2.037 40.541 42.510 0.113 0.000 1.459 177 c HN 1.813 nan 8.230 nan 0.000 0.501 178 G N 0.416 109.280 108.800 0.106 0.000 2.380 178 G HA2 0.292 4.253 3.960 0.001 0.000 0.242 178 G HA3 0.292 4.253 3.960 0.001 0.000 0.242 178 G C 0.435 175.388 174.900 0.087 0.000 1.298 178 G CA 0.257 45.394 45.100 0.062 0.000 0.878 178 G HN 0.996 nan 8.290 nan 0.000 0.542 179 c N 3.276 121.884 118.600 0.014 0.000 2.447 179 c HA 0.713 5.283 4.570 0.001 0.000 0.402 179 c C 0.806 174.683 174.090 -0.355 0.000 1.356 179 c CA 0.004 56.354 56.329 0.035 0.000 1.712 179 c CB -2.754 39.822 42.510 0.110 0.000 2.540 179 c HN 1.011 nan 8.230 nan 0.000 0.593 180 S N -1.210 113.977 115.700 -0.855 0.000 2.643 180 S HA 0.238 4.708 4.470 0.001 0.000 0.266 180 S C 0.565 174.615 174.600 -0.917 0.000 1.130 180 S CA 0.383 57.956 58.200 -1.046 0.000 0.817 180 S CB 0.447 63.409 63.200 -0.395 0.000 1.107 180 S HN 0.511 nan 8.310 nan 0.000 0.471 181 T N -0.223 114.061 114.554 -0.450 0.000 3.051 181 T HA 0.013 4.364 4.350 0.001 0.000 0.269 181 T C 1.637 176.395 174.700 0.097 0.000 1.127 181 T CA 1.026 63.140 62.100 0.024 0.000 1.107 181 T CB -0.664 68.361 68.868 0.262 0.000 0.898 181 T HN 0.427 nan 8.240 nan 0.000 0.517 182 L N 1.778 122.990 121.223 -0.019 0.000 2.079 182 L HA 0.103 4.443 4.340 0.001 0.000 0.210 182 L C 1.292 178.169 176.870 0.011 0.000 1.081 182 L CA 0.983 55.821 54.840 -0.003 0.000 0.752 182 L CB -1.440 40.578 42.059 -0.068 0.000 0.896 182 L HN 0.400 nan 8.230 nan 0.000 0.433 183 N N 0.604 119.304 118.700 0.001 0.000 2.416 183 N HA -0.055 4.686 4.740 0.001 0.000 0.265 183 N C 1.135 176.709 175.510 0.106 0.000 1.195 183 N CA 0.185 53.268 53.050 0.056 0.000 0.943 183 N CB 0.674 39.231 38.487 0.117 0.000 1.115 183 N HN 0.414 nan 8.380 nan 0.000 0.481 184 Q N 3.112 122.896 119.800 -0.028 0.000 2.364 184 Q HA -0.134 4.206 4.340 0.001 0.000 0.207 184 Q C -0.126 175.903 176.000 0.048 0.000 0.970 184 Q CA 1.324 57.090 55.803 -0.060 0.000 0.888 184 Q CB -0.135 28.460 28.738 -0.237 0.000 0.951 184 Q HN 0.606 nan 8.270 nan 0.000 0.469 185 Y N -0.184 120.220 120.300 0.173 0.000 2.571 185 Y HA 0.280 4.830 4.550 0.001 0.000 0.275 185 Y C -0.186 175.833 175.900 0.198 0.000 1.179 185 Y CA -1.919 56.276 58.100 0.158 0.000 1.242 185 Y CB -0.253 38.279 38.460 0.121 0.000 1.126 185 Y HN 0.156 nan 8.280 nan 0.000 0.524 186 F N 0.778 120.857 119.950 0.214 0.000 2.389 186 F HA 0.557 5.084 4.527 0.001 0.000 0.337 186 F C 1.040 176.930 175.800 0.151 0.000 1.112 186 F CA 0.612 58.711 58.000 0.164 0.000 1.192 186 F CB 0.466 39.545 39.000 0.132 0.000 1.185 186 F HN 0.294 nan 8.300 nan 0.000 0.552 187 G N 4.229 112.462 108.800 -0.944 0.000 2.698 187 G HA2 -0.355 3.605 3.960 0.001 0.000 0.233 187 G HA3 -0.355 3.605 3.960 0.001 0.000 0.233 187 G C -0.145 174.633 174.900 -0.204 0.000 1.352 187 G CA 0.200 44.905 45.100 -0.657 0.000 0.879 187 G HN 0.797 nan 8.290 nan 0.000 0.567 188 Y N 0.969 121.249 120.300 -0.033 0.000 2.133 188 Y HA -0.017 4.533 4.550 0.000 0.000 0.287 188 Y C 3.429 179.374 175.900 0.075 0.000 1.134 188 Y CA 2.718 60.833 58.100 0.024 0.000 1.133 188 Y CB -0.690 37.762 38.460 -0.013 0.000 0.987 188 Y HN 0.819 nan 8.280 nan 0.000 0.502 189 S N -0.452 115.401 115.700 0.254 0.000 2.428 189 S HA -0.059 4.412 4.470 0.001 0.000 0.230 189 S C 2.263 177.026 174.600 0.273 0.000 1.014 189 S CA 0.957 59.295 58.200 0.230 0.000 0.957 189 S CB -0.946 62.356 63.200 0.170 0.000 0.784 189 S HN 0.428 nan 8.310 nan 0.000 0.499 190 G N 1.326 110.271 108.800 0.241 0.000 2.404 190 G HA2 0.115 4.075 3.960 0.001 0.000 0.215 190 G HA3 0.115 4.075 3.960 0.001 0.000 0.215 190 G C 1.722 176.788 174.900 0.276 0.000 1.174 190 G CA 0.661 45.935 45.100 0.291 0.000 0.780 190 G HN 0.774 nan 8.290 nan 0.000 0.537 191 A N 0.199 123.131 122.820 0.188 0.000 1.972 191 A HA 0.078 4.398 4.320 0.001 0.000 0.219 191 A C 2.146 179.787 177.584 0.096 0.000 1.169 191 A CA 1.513 53.619 52.037 0.115 0.000 0.635 191 A CB -0.502 18.568 19.000 0.117 0.000 0.810 191 A HN 0.386 nan 8.150 nan 0.000 0.446 192 F N 0.561 120.527 119.950 0.028 0.000 2.146 192 F HA -0.076 4.451 4.527 0.000 0.000 0.298 192 F C 2.105 177.903 175.800 -0.003 0.000 1.096 192 F CA 2.021 60.012 58.000 -0.014 0.000 1.275 192 F CB -0.215 38.766 39.000 -0.032 0.000 1.008 192 F HN 0.186 nan 8.300 nan 0.000 0.480 193 K N -0.405 120.011 120.400 0.026 0.000 2.097 193 K HA -0.238 4.083 4.320 0.001 0.000 0.206 193 K C 2.469 178.990 176.600 -0.132 0.000 1.049 193 K CA 1.462 57.753 56.287 0.006 0.000 0.933 193 K CB -0.784 31.883 32.500 0.279 0.000 0.717 193 K HN 0.478 nan 8.250 nan 0.000 0.442 194 c N 0.733 119.105 118.600 -0.379 0.000 2.401 194 c HA -0.141 4.429 4.570 0.001 0.000 0.276 194 c C 2.468 176.281 174.090 -0.461 0.000 1.233 194 c CA 1.074 56.859 56.329 -0.907 0.000 1.753 194 c CB -0.896 41.096 42.510 -0.864 0.000 2.029 194 c HN 0.632 nan 8.230 nan 0.000 0.478 195 L N 1.460 122.472 121.223 -0.351 0.000 2.068 195 L HA 0.028 4.368 4.340 0.001 0.000 0.204 195 L C 2.588 179.311 176.870 -0.245 0.000 1.076 195 L CA 2.373 57.056 54.840 -0.262 0.000 0.753 195 L CB -1.146 40.792 42.059 -0.201 0.000 0.910 195 L HN 0.374 nan 8.230 nan 0.000 0.439 196 K N -0.549 119.605 120.400 -0.410 0.000 2.074 196 K HA -0.236 4.084 4.320 0.001 0.000 0.209 196 K C 1.469 178.001 176.600 -0.114 0.000 1.048 196 K CA 2.024 58.154 56.287 -0.261 0.000 0.926 196 K CB -0.299 31.944 32.500 -0.428 0.000 0.713 196 K HN 0.387 nan 8.250 nan 0.000 0.444 197 D N -0.595 119.746 120.400 -0.099 0.000 2.350 197 D HA -0.031 4.609 4.640 0.001 0.000 0.216 197 D C 1.022 177.302 176.300 -0.034 0.000 0.968 197 D CA 1.233 55.222 54.000 -0.019 0.000 0.894 197 D CB 0.044 40.889 40.800 0.074 0.000 0.909 197 D HN 0.599 nan 8.370 nan 0.000 0.520 198 G N 0.116 108.869 108.800 -0.077 0.000 2.143 198 G HA2 -0.329 3.631 3.960 0.001 0.000 0.248 198 G HA3 -0.329 3.631 3.960 0.001 0.000 0.248 198 G C 1.228 176.092 174.900 -0.059 0.000 0.991 198 G CA 0.728 45.790 45.100 -0.064 0.000 0.689 198 G HN 0.509 nan 8.290 nan 0.000 0.522 199 A N -0.535 122.230 122.820 -0.092 0.000 1.898 199 A HA 0.543 4.863 4.320 0.001 0.000 0.216 199 A C 1.741 179.261 177.584 -0.106 0.000 1.181 199 A CA 2.254 54.236 52.037 -0.091 0.000 0.620 199 A CB -0.153 18.750 19.000 -0.162 0.000 0.819 199 A HN 1.927 nan 8.150 nan 0.000 0.442 200 G N -2.158 106.550 108.800 -0.154 0.000 2.537 200 G HA2 0.468 4.428 3.960 0.001 0.000 0.308 200 G HA3 0.468 4.428 3.960 0.001 0.000 0.308 200 G C -0.565 174.276 174.900 -0.099 0.000 1.237 200 G CA -0.077 44.943 45.100 -0.134 0.000 0.968 200 G HN 0.030 nan 8.290 nan 0.000 0.481 201 D N -1.150 119.205 120.400 -0.076 0.000 2.327 201 D HA 0.066 4.706 4.640 0.001 0.000 0.205 201 D C 0.401 176.763 176.300 0.104 0.000 0.989 201 D CA 0.738 54.755 54.000 0.028 0.000 0.873 201 D CB 1.515 42.292 40.800 -0.037 0.000 0.955 201 D HN 0.143 nan 8.370 nan 0.000 0.515 202 V N 0.027 119.901 119.914 -0.065 0.000 2.932 202 V HA 0.657 4.777 4.120 0.001 0.000 0.307 202 V C -1.848 174.012 176.094 -0.390 0.000 1.147 202 V CA -0.778 61.419 62.300 -0.173 0.000 0.951 202 V CB 2.094 33.802 31.823 -0.191 0.000 1.031 202 V HN 0.026 nan 8.190 nan 0.000 0.426 203 A N 5.741 128.343 122.820 -0.362 0.000 2.319 203 A HA 0.849 5.169 4.320 0.001 0.000 0.310 203 A C -1.240 176.161 177.584 -0.305 0.000 1.152 203 A CA -0.363 51.502 52.037 -0.286 0.000 0.783 203 A CB 0.768 19.745 19.000 -0.038 0.000 1.184 203 A HN 0.745 nan 8.150 nan 0.000 0.474 204 F N 3.039 122.986 119.950 -0.005 0.000 2.375 204 F HA 0.478 5.005 4.527 0.001 0.000 0.362 204 F C 0.679 176.577 175.800 0.162 0.000 1.129 204 F CA -0.108 57.936 58.000 0.074 0.000 1.154 204 F CB 1.131 40.152 39.000 0.035 0.000 1.205 204 F HN 0.518 nan 8.300 nan 0.000 0.513 205 V N -0.469 119.656 119.914 0.353 0.000 3.103 205 V HA 0.566 4.686 4.120 0.001 0.000 0.311 205 V C -0.481 175.837 176.094 0.374 0.000 1.322 205 V CA -1.289 61.257 62.300 0.410 0.000 1.063 205 V CB 1.521 33.542 31.823 0.329 0.000 1.090 205 V HN 0.536 nan 8.190 nan 0.000 0.462 206 E N -0.199 120.167 120.200 0.277 0.000 2.371 206 E HA 0.208 4.558 4.350 0.001 0.000 0.257 206 E C 1.002 177.644 176.600 0.070 0.000 1.134 206 E CA 0.324 56.767 56.400 0.071 0.000 0.919 206 E CB 0.850 30.170 29.700 -0.633 0.000 1.025 206 E HN 0.993 nan 8.360 nan 0.000 0.438 207 H N 0.398 119.389 119.070 -0.131 0.000 2.495 207 H HA -0.006 4.550 4.556 0.001 0.000 0.287 207 H C 1.336 176.513 175.328 -0.251 0.000 1.033 207 H CA 0.923 56.821 56.048 -0.249 0.000 1.307 207 H CB 0.180 29.599 29.762 -0.571 0.000 1.401 207 H HN 0.371 nan 8.280 nan 0.000 0.555 208 S N -0.015 115.494 115.700 -0.318 0.000 2.524 208 S HA -0.026 4.445 4.470 0.001 0.000 0.216 208 S C 1.755 176.235 174.600 -0.201 0.000 0.987 208 S CA 0.385 58.380 58.200 -0.342 0.000 0.909 208 S CB -0.044 62.853 63.200 -0.506 0.000 0.781 208 S HN 0.373 nan 8.310 nan 0.000 0.521 209 T N 3.454 117.844 114.554 -0.273 0.000 2.624 209 T HA -0.116 4.235 4.350 0.001 0.000 0.268 209 T C 1.576 175.985 174.700 -0.485 0.000 1.041 209 T CA 1.772 63.684 62.100 -0.314 0.000 1.159 209 T CB -0.571 68.175 68.868 -0.204 0.000 0.863 209 T HN 0.469 nan 8.240 nan 0.000 0.434 210 I N -0.005 120.202 120.570 -0.606 0.000 2.208 210 I HA -0.189 3.981 4.170 0.001 0.000 0.245 210 I C 1.795 177.472 176.117 -0.733 0.000 1.097 210 I CA 1.603 62.304 61.300 -0.998 0.000 1.363 210 I CB -0.154 37.305 38.000 -0.903 0.000 1.051 210 I HN 0.170 nan 8.210 nan 0.000 0.413 211 F N 0.880 120.594 119.950 -0.393 0.000 2.293 211 F HA -0.143 4.384 4.527 0.000 0.000 0.300 211 F C 2.481 178.130 175.800 -0.253 0.000 1.086 211 F CA 0.912 58.745 58.000 -0.278 0.000 1.375 211 F CB -0.388 38.463 39.000 -0.248 0.000 1.045 211 F HN 0.081 nan 8.300 nan 0.000 0.516 212 E N -0.278 119.848 120.200 -0.123 0.000 2.285 212 E HA -0.039 4.311 4.350 0.001 0.000 0.194 212 E C 0.889 177.408 176.600 -0.134 0.000 0.997 212 E CA 0.611 56.934 56.400 -0.129 0.000 0.845 212 E CB -0.219 29.390 29.700 -0.152 0.000 0.782 212 E HN 0.484 nan 8.360 nan 0.000 0.491 213 N N -0.022 118.543 118.700 -0.224 0.000 2.238 213 N HA 0.070 4.810 4.740 0.001 0.000 0.235 213 N C -0.478 174.973 175.510 -0.098 0.000 1.209 213 N CA -0.010 52.950 53.050 -0.150 0.000 0.879 213 N CB 1.521 39.901 38.487 -0.180 0.000 1.136 213 N HN -0.031 nan 8.380 nan 0.000 0.517 214 L N 0.917 122.058 121.223 -0.137 0.000 2.673 214 L HA 0.289 4.629 4.340 0.001 0.000 0.255 214 L C 0.790 177.615 176.870 -0.074 0.000 1.015 214 L CA -0.041 54.744 54.840 -0.091 0.000 0.930 214 L CB 0.559 42.514 42.059 -0.174 0.000 1.185 214 L HN -0.081 nan 8.230 nan 0.000 0.457 215 A N 3.506 126.310 122.820 -0.027 0.000 1.948 215 A HA -0.081 4.239 4.320 0.001 0.000 0.220 215 A C 0.937 178.521 177.584 0.001 0.000 1.177 215 A CA 1.308 53.340 52.037 -0.008 0.000 0.636 215 A CB -0.220 18.779 19.000 -0.001 0.000 0.815 215 A HN 0.719 nan 8.150 nan 0.000 0.449 216 N N -0.410 118.291 118.700 0.002 0.000 2.422 216 N HA 0.142 4.883 4.740 0.001 0.000 0.266 216 N C 0.488 176.004 175.510 0.009 0.000 1.007 216 N CA -0.213 52.845 53.050 0.012 0.000 0.941 216 N CB 1.347 39.846 38.487 0.021 0.000 1.115 216 N HN 0.380 nan 8.380 nan 0.000 0.492 217 K N 2.695 123.106 120.400 0.017 0.000 2.286 217 K HA -0.205 4.115 4.320 0.001 0.000 0.203 217 K C 1.645 178.259 176.600 0.023 0.000 1.045 217 K CA 1.226 57.524 56.287 0.018 0.000 0.935 217 K CB 0.061 32.583 32.500 0.036 0.000 0.737 217 K HN 0.623 nan 8.250 nan 0.000 0.460 218 A N 1.929 124.764 122.820 0.026 0.000 1.851 218 A HA -0.200 4.120 4.320 0.001 0.000 0.216 218 A C 1.601 179.213 177.584 0.047 0.000 1.195 218 A CA 2.032 54.087 52.037 0.030 0.000 0.622 218 A CB -0.604 18.412 19.000 0.026 0.000 0.831 218 A HN 0.443 nan 8.150 nan 0.000 0.444 219 D N -1.036 119.402 120.400 0.064 0.000 2.348 219 D HA -0.049 4.591 4.640 0.001 0.000 0.216 219 D C 1.951 178.373 176.300 0.203 0.000 0.970 219 D CA 0.546 54.619 54.000 0.121 0.000 0.889 219 D CB -0.236 40.644 40.800 0.132 0.000 0.912 219 D HN 0.434 nan 8.370 nan 0.000 0.524 220 R N 0.468 121.033 120.500 0.108 0.000 2.161 220 R HA -0.037 4.303 4.340 0.001 0.000 0.213 220 R C 0.840 177.215 176.300 0.126 0.000 1.055 220 R CA 0.467 56.617 56.100 0.083 0.000 0.996 220 R CB 0.260 30.501 30.300 -0.099 0.000 0.901 220 R HN 0.002 nan 8.270 nan 0.000 0.456 221 D N 0.666 121.113 120.400 0.079 0.000 2.392 221 D HA -0.097 4.544 4.640 0.001 0.000 0.228 221 D C 1.309 177.635 176.300 0.043 0.000 1.003 221 D CA 0.738 54.769 54.000 0.053 0.000 0.917 221 D CB 0.190 41.006 40.800 0.027 0.000 0.890 221 D HN 0.097 nan 8.370 nan 0.000 0.532 222 Q N -0.635 119.210 119.800 0.074 0.000 2.408 222 Q HA 0.041 4.382 4.340 0.001 0.000 0.205 222 Q C -0.127 175.715 176.000 -0.263 0.000 0.919 222 Q CA 0.358 56.097 55.803 -0.107 0.000 0.932 222 Q CB 0.291 28.915 28.738 -0.190 0.000 1.058 222 Q HN 0.382 nan 8.270 nan 0.000 0.517 223 Y N 0.379 120.671 120.300 -0.014 0.000 2.562 223 Y HA 0.407 4.957 4.550 0.000 0.000 0.343 223 Y C 0.536 176.423 175.900 -0.022 0.000 1.025 223 Y CA -1.275 56.819 58.100 -0.009 0.000 1.082 223 Y CB 1.343 39.825 38.460 0.037 0.000 1.264 223 Y HN -0.090 nan 8.280 nan 0.000 0.478 224 E N 0.814 121.093 120.200 0.132 0.000 2.456 224 E HA 0.741 5.091 4.350 0.001 0.000 0.276 224 E C -1.894 174.748 176.600 0.070 0.000 0.981 224 E CA -1.123 55.319 56.400 0.070 0.000 0.814 224 E CB 2.160 31.866 29.700 0.010 0.000 1.382 224 E HN 0.474 nan 8.360 nan 0.000 0.459 225 L N 0.623 121.884 121.223 0.064 0.000 2.331 225 L HA 0.394 4.734 4.340 0.001 0.000 0.275 225 L C -0.622 176.279 176.870 0.052 0.000 1.022 225 L CA -1.348 53.540 54.840 0.080 0.000 0.812 225 L CB 0.954 43.087 42.059 0.125 0.000 1.257 225 L HN 0.363 nan 8.230 nan 0.000 0.435 226 L N 1.996 123.259 121.223 0.066 0.000 2.313 226 L HA 0.244 4.584 4.340 0.001 0.000 0.282 226 L C -0.280 176.643 176.870 0.088 0.000 1.092 226 L CA 0.241 55.122 54.840 0.068 0.000 0.831 226 L CB 0.567 42.694 42.059 0.114 0.000 1.159 226 L HN 0.666 nan 8.230 nan 0.000 0.442 227 c N 3.899 122.534 118.600 0.058 0.000 2.398 227 c HA 0.227 4.797 4.570 0.001 0.000 0.364 227 c C 2.215 176.331 174.090 0.043 0.000 1.219 227 c CA -0.930 55.426 56.329 0.045 0.000 2.312 227 c CB 0.901 43.425 42.510 0.022 0.000 2.428 227 c HN 0.830 nan 8.230 nan 0.000 0.564 228 L N 1.652 122.887 121.223 0.020 0.000 2.189 228 L HA -0.146 4.194 4.340 0.001 0.000 0.214 228 L C 1.770 178.651 176.870 0.018 0.000 1.097 228 L CA 1.536 56.386 54.840 0.016 0.000 0.764 228 L CB -0.236 41.809 42.059 -0.023 0.000 0.900 228 L HN 0.819 nan 8.230 nan 0.000 0.436 229 D N -1.627 118.779 120.400 0.010 0.000 2.706 229 D HA -0.050 4.590 4.640 0.001 0.000 0.236 229 D C -0.135 176.176 176.300 0.019 0.000 1.231 229 D CA -0.215 53.791 54.000 0.010 0.000 0.828 229 D CB -0.312 40.487 40.800 -0.001 0.000 1.015 229 D HN 0.157 nan 8.370 nan 0.000 0.484 230 N N 0.657 119.377 118.700 0.033 0.000 2.708 230 N HA -0.158 4.582 4.740 0.001 0.000 0.249 230 N C -0.239 175.284 175.510 0.022 0.000 1.097 230 N CA 1.553 54.626 53.050 0.038 0.000 0.710 230 N CB -1.893 36.618 38.487 0.041 0.000 1.032 230 N HN 0.685 nan 8.380 nan 0.000 0.551 231 T N -3.130 111.433 114.554 0.015 0.000 2.940 231 T HA 0.743 5.093 4.350 0.001 0.000 0.288 231 T C 0.235 174.933 174.700 -0.003 0.000 1.045 231 T CA -0.946 61.155 62.100 0.002 0.000 1.018 231 T CB 2.542 71.409 68.868 -0.001 0.000 1.151 231 T HN 0.123 nan 8.240 nan 0.000 0.529 232 R N 0.221 120.711 120.500 -0.017 0.000 2.711 232 R HA 0.713 5.053 4.340 0.001 0.000 0.284 232 R C -0.638 175.658 176.300 -0.007 0.000 0.968 232 R CA -0.988 55.100 56.100 -0.020 0.000 0.924 232 R CB 1.957 32.224 30.300 -0.055 0.000 1.162 232 R HN 0.572 nan 8.270 nan 0.000 0.465 233 K N 1.641 122.046 120.400 0.009 0.000 2.477 233 K HA 0.413 4.733 4.320 0.001 0.000 0.255 233 K C -2.703 173.915 176.600 0.031 0.000 0.952 233 K CA -2.179 54.117 56.287 0.015 0.000 0.826 233 K CB 2.450 34.961 32.500 0.017 0.000 1.331 233 K HN 0.252 nan 8.250 nan 0.000 0.437 234 P HA -0.114 nan 4.420 nan 0.000 0.267 234 P C 0.929 178.276 177.300 0.078 0.000 1.201 234 P CA -0.180 62.947 63.100 0.044 0.000 0.775 234 P CB 0.477 32.196 31.700 0.033 0.000 0.854 235 V N -0.210 119.754 119.914 0.084 0.000 2.720 235 V HA -0.213 3.907 4.120 0.001 0.000 0.256 235 V C 1.009 177.282 176.094 0.298 0.000 1.082 235 V CA 2.211 64.585 62.300 0.122 0.000 1.101 235 V CB -1.511 30.290 31.823 -0.037 0.000 0.693 235 V HN 0.486 nan 8.190 nan 0.000 0.479 236 D N -0.037 120.525 120.400 0.269 0.000 2.340 236 D HA -0.002 4.639 4.640 0.001 0.000 0.220 236 D C 1.296 177.591 176.300 -0.008 0.000 1.039 236 D CA 0.402 54.615 54.000 0.355 0.000 0.866 236 D CB -0.382 40.617 40.800 0.333 0.000 0.913 236 D HN 0.628 nan 8.370 nan 0.000 0.523 237 E N -0.192 119.998 120.200 -0.017 0.000 2.411 237 E HA 0.053 4.404 4.350 0.001 0.000 0.204 237 E C 0.232 176.746 176.600 -0.142 0.000 1.059 237 E CA -0.405 55.905 56.400 -0.150 0.000 1.112 237 E CB -0.116 29.549 29.700 -0.060 0.000 1.168 237 E HN 0.524 nan 8.360 nan 0.000 0.445 238 Y N -0.372 119.948 120.300 0.034 0.000 2.333 238 Y HA -0.106 4.444 4.550 0.000 0.000 0.290 238 Y C 1.672 177.523 175.900 -0.080 0.000 1.144 238 Y CA 0.624 58.739 58.100 0.026 0.000 1.228 238 Y CB -0.336 38.175 38.460 0.085 0.000 0.985 238 Y HN -0.123 nan 8.280 nan 0.000 0.542 239 K N 0.174 120.278 120.400 -0.493 0.000 2.147 239 K HA -0.125 4.196 4.320 0.001 0.000 0.205 239 K C 0.303 176.878 176.600 -0.040 0.000 1.049 239 K CA 1.510 57.562 56.287 -0.390 0.000 0.936 239 K CB -0.111 32.139 32.500 -0.417 0.000 0.722 239 K HN 0.399 nan 8.250 nan 0.000 0.446 240 D N -0.966 119.405 120.400 -0.049 0.000 2.463 240 D HA 0.059 4.699 4.640 0.001 0.000 0.224 240 D C -0.594 175.709 176.300 0.005 0.000 1.174 240 D CA 0.170 54.165 54.000 -0.010 0.000 0.829 240 D CB 0.388 41.165 40.800 -0.038 0.000 0.993 240 D HN 0.032 nan 8.370 nan 0.000 0.497 241 c N 2.607 121.249 118.600 0.070 0.000 2.890 241 c HA 0.131 4.701 4.570 0.001 0.000 0.264 241 c C -1.010 173.187 174.090 0.177 0.000 0.934 241 c CA -0.500 55.870 56.329 0.068 0.000 1.016 241 c CB -1.017 41.535 42.510 0.070 0.000 1.704 241 c HN 0.493 nan 8.230 nan 0.000 0.671 242 H N 0.643 119.769 119.070 0.094 0.000 2.949 242 H HA 0.606 5.162 4.556 0.001 0.000 0.356 242 H C -0.409 175.000 175.328 0.135 0.000 1.212 242 H CA -0.800 55.338 56.048 0.150 0.000 1.136 242 H CB 0.913 30.805 29.762 0.217 0.000 1.869 242 H HN 0.158 nan 8.280 nan 0.000 0.556 243 L N 0.437 121.794 121.223 0.223 0.000 2.249 243 L HA 0.414 4.754 4.340 0.001 0.000 0.207 243 L C 0.903 177.842 176.870 0.116 0.000 1.090 243 L CA 1.687 56.603 54.840 0.126 0.000 0.802 243 L CB -0.154 42.002 42.059 0.161 0.000 0.947 243 L HN 0.932 nan 8.230 nan 0.000 0.453 244 A N -1.735 121.240 122.820 0.257 0.000 2.549 244 A HA 0.488 4.808 4.320 0.001 0.000 0.291 244 A C -1.396 176.287 177.584 0.165 0.000 1.034 244 A CA -0.731 51.428 52.037 0.203 0.000 0.655 244 A CB 0.548 19.580 19.000 0.052 0.000 1.299 244 A HN -0.002 nan 8.150 nan 0.000 0.427 245 Q N 0.273 120.063 119.800 -0.018 0.000 2.256 245 Q HA 0.558 4.898 4.340 0.001 0.000 0.254 245 Q C -0.287 175.468 176.000 -0.407 0.000 0.916 245 Q CA -0.693 54.925 55.803 -0.307 0.000 0.932 245 Q CB 2.057 30.565 28.738 -0.383 0.000 1.207 245 Q HN 1.168 nan 8.270 nan 0.000 0.426 246 V N -0.231 119.329 119.914 -0.590 0.000 2.823 246 V HA 0.657 4.777 4.120 0.001 0.000 0.312 246 V C -2.790 172.968 176.094 -0.561 0.000 1.072 246 V CA -3.127 58.741 62.300 -0.719 0.000 0.937 246 V CB 1.627 32.970 31.823 -0.801 0.000 1.013 246 V HN 0.560 nan 8.190 nan 0.000 0.430 247 P HA 0.229 nan 4.420 nan 0.000 0.269 247 P C 0.089 177.531 177.300 0.236 0.000 1.209 247 P CA 0.175 63.223 63.100 -0.088 0.000 0.776 247 P CB 0.451 32.049 31.700 -0.170 0.000 0.876 248 S N 1.926 117.909 115.700 0.472 0.000 2.576 248 S HA 0.063 4.533 4.470 0.001 0.000 0.272 248 S C 0.167 175.242 174.600 0.792 0.000 1.352 248 S CA -0.367 58.318 58.200 0.808 0.000 1.021 248 S CB -0.316 63.310 63.200 0.712 0.000 0.887 248 S HN 0.419 nan 8.310 nan 0.000 0.542 249 H N 0.778 120.205 119.070 0.595 0.000 2.972 249 H HA 0.195 4.752 4.556 0.001 0.000 0.343 249 H C 0.143 175.726 175.328 0.425 0.000 1.054 249 H CA 0.123 56.452 56.048 0.469 0.000 1.412 249 H CB 0.440 30.457 29.762 0.426 0.000 1.385 249 H HN 0.608 nan 8.280 nan 0.000 0.600 250 T N 2.304 117.127 114.554 0.448 0.000 2.907 250 T HA 0.237 4.587 4.350 0.001 0.000 0.292 250 T C -0.182 174.676 174.700 0.262 0.000 1.043 250 T CA -0.873 61.414 62.100 0.313 0.000 1.003 250 T CB 1.942 70.888 68.868 0.129 0.000 1.084 250 T HN 0.221 nan 8.240 nan 0.000 0.483 251 V N 3.091 123.147 119.914 0.237 0.000 2.488 251 V HA 0.401 4.521 4.120 0.001 0.000 0.277 251 V C 0.547 176.672 176.094 0.051 0.000 1.046 251 V CA -0.492 61.914 62.300 0.176 0.000 0.986 251 V CB 0.675 32.629 31.823 0.218 0.000 0.989 251 V HN 0.777 nan 8.190 nan 0.000 0.475 252 V N 2.555 122.469 119.914 -0.000 0.000 2.850 252 V HA 1.075 5.195 4.120 0.001 0.000 0.315 252 V C 0.029 176.084 176.094 -0.066 0.000 1.064 252 V CA -0.316 61.971 62.300 -0.021 0.000 0.979 252 V CB 1.476 33.305 31.823 0.010 0.000 1.039 252 V HN 1.157 nan 8.190 nan 0.000 0.452 253 A N 2.523 125.317 122.820 -0.044 0.000 2.568 253 A HA 0.783 5.103 4.320 0.001 0.000 0.291 253 A C -0.375 177.194 177.584 -0.026 0.000 1.159 253 A CA -1.192 50.813 52.037 -0.053 0.000 0.679 253 A CB 1.221 20.197 19.000 -0.041 0.000 1.285 253 A HN 0.896 nan 8.150 nan 0.000 0.428 254 R N 0.134 120.619 120.500 -0.025 0.000 2.694 254 R HA 0.308 4.649 4.340 0.001 0.000 0.268 254 R C 0.996 177.297 176.300 0.002 0.000 1.061 254 R CA 0.479 56.573 56.100 -0.010 0.000 1.133 254 R CB 0.592 30.884 30.300 -0.013 0.000 1.020 254 R HN 0.754 nan 8.270 nan 0.000 0.475 255 S N 1.834 117.541 115.700 0.012 0.000 2.368 255 S HA -0.069 4.402 4.470 0.001 0.000 0.224 255 S C 0.757 175.364 174.600 0.011 0.000 1.029 255 S CA 1.206 59.416 58.200 0.017 0.000 0.988 255 S CB 0.127 63.346 63.200 0.031 0.000 0.838 255 S HN 0.495 nan 8.310 nan 0.000 0.462 256 M N 1.611 121.216 119.600 0.007 0.000 2.077 256 M HA 0.347 4.827 4.480 0.001 0.000 0.348 256 M C 0.822 177.124 176.300 0.003 0.000 1.252 256 M CA -0.219 55.084 55.300 0.005 0.000 1.096 256 M CB 0.731 33.333 32.600 0.003 0.000 1.568 256 M HN 0.358 nan 8.290 nan 0.000 0.456 257 G N 2.829 111.633 108.800 0.006 0.000 2.396 257 G HA2 -0.234 3.726 3.960 0.001 0.000 0.288 257 G HA3 -0.234 3.726 3.960 0.001 0.000 0.288 257 G C 0.635 175.537 174.900 0.004 0.000 0.926 257 G CA 0.429 45.532 45.100 0.006 0.000 1.211 257 G HN 1.099 nan 8.290 nan 0.000 0.496 258 G N -0.626 108.177 108.800 0.004 0.000 3.141 258 G HA2 0.381 4.341 3.960 0.001 0.000 0.218 258 G HA3 0.381 4.341 3.960 0.001 0.000 0.218 258 G C 0.780 175.682 174.900 0.005 0.000 1.170 258 G CA 0.280 45.378 45.100 -0.003 0.000 0.769 258 G HN 0.989 nan 8.290 nan 0.000 0.546 259 K N 0.434 120.845 120.400 0.019 0.000 3.125 259 K HA -0.174 4.146 4.320 0.001 0.000 0.268 259 K C 1.533 178.167 176.600 0.057 0.000 1.078 259 K CA 0.720 57.028 56.287 0.036 0.000 0.775 259 K CB -1.038 31.481 32.500 0.032 0.000 1.253 259 K HN 0.602 nan 8.250 nan 0.000 0.486 260 E N 0.833 121.064 120.200 0.053 0.000 2.085 260 E HA -0.240 4.110 4.350 0.001 0.000 0.194 260 E C 1.090 177.766 176.600 0.127 0.000 0.994 260 E CA 2.214 58.656 56.400 0.070 0.000 0.801 260 E CB -0.151 29.573 29.700 0.041 0.000 0.743 260 E HN 0.688 nan 8.360 nan 0.000 0.453 261 D N 0.789 121.263 120.400 0.123 0.000 2.289 261 D HA -0.043 4.597 4.640 0.001 0.000 0.207 261 D C 2.168 178.588 176.300 0.199 0.000 0.966 261 D CA 0.169 54.278 54.000 0.182 0.000 0.868 261 D CB -0.521 40.359 40.800 0.134 0.000 0.943 261 D HN 0.196 nan 8.370 nan 0.000 0.514 262 L N 0.032 121.338 121.223 0.139 0.000 2.072 262 L HA 0.029 4.369 4.340 0.001 0.000 0.205 262 L C 2.370 179.323 176.870 0.138 0.000 1.079 262 L CA 0.797 55.706 54.840 0.115 0.000 0.752 262 L CB -0.105 42.002 42.059 0.080 0.000 0.906 262 L HN -0.057 nan 8.230 nan 0.000 0.436 263 I N -1.177 119.489 120.570 0.160 0.000 2.163 263 I HA -0.389 3.782 4.170 0.001 0.000 0.243 263 I C 2.331 178.587 176.117 0.233 0.000 1.085 263 I CA 1.851 63.272 61.300 0.201 0.000 1.347 263 I CB -0.557 37.547 38.000 0.175 0.000 1.044 263 I HN 0.577 nan 8.210 nan 0.000 0.408 264 W N 2.313 123.663 121.300 0.084 0.000 2.381 264 W HA -0.179 4.482 4.660 0.001 0.000 0.301 264 W C 2.178 178.756 176.519 0.098 0.000 1.205 264 W CA 1.469 58.864 57.345 0.083 0.000 1.285 264 W CB -0.163 29.341 29.460 0.074 0.000 1.133 264 W HN 0.198 nan 8.180 nan 0.000 0.521 265 E N 0.695 120.895 120.200 0.001 0.000 2.033 265 E HA -0.312 4.038 4.350 0.001 0.000 0.199 265 E C 2.148 178.676 176.600 -0.120 0.000 1.011 265 E CA 2.052 58.394 56.400 -0.097 0.000 0.815 265 E CB -0.719 29.007 29.700 0.042 0.000 0.755 265 E HN 0.217 nan 8.360 nan 0.000 0.451 266 L N 1.028 122.247 121.223 -0.008 0.000 1.989 266 L HA -0.217 4.123 4.340 0.001 0.000 0.211 266 L C 2.167 179.062 176.870 0.041 0.000 1.071 266 L CA 1.722 56.587 54.840 0.043 0.000 0.749 266 L CB -0.407 41.718 42.059 0.110 0.000 0.890 266 L HN 0.111 nan 8.230 nan 0.000 0.431 267 L N -0.511 120.698 121.223 -0.024 0.000 2.072 267 L HA -0.164 4.176 4.340 0.001 0.000 0.205 267 L C 2.434 179.219 176.870 -0.143 0.000 1.079 267 L CA 1.297 56.091 54.840 -0.076 0.000 0.752 267 L CB -0.808 41.079 42.059 -0.287 0.000 0.906 267 L HN 0.415 nan 8.230 nan 0.000 0.436 268 N N -0.182 118.198 118.700 -0.532 0.000 2.043 268 N HA -0.226 4.514 4.740 0.001 0.000 0.193 268 N C 1.927 177.300 175.510 -0.228 0.000 1.037 268 N CA 1.501 54.195 53.050 -0.594 0.000 0.851 268 N CB -0.040 37.805 38.487 -1.071 0.000 1.027 268 N HN 0.215 nan 8.380 nan 0.000 0.422 269 Q N 0.091 119.800 119.800 -0.151 0.000 2.061 269 Q HA -0.094 4.246 4.340 0.001 0.000 0.204 269 Q C 2.108 178.158 176.000 0.085 0.000 0.984 269 Q CA 1.584 57.379 55.803 -0.014 0.000 0.846 269 Q CB -0.743 28.034 28.738 0.065 0.000 0.902 269 Q HN 0.508 nan 8.270 nan 0.000 0.421 270 A N 1.261 124.182 122.820 0.168 0.000 1.892 270 A HA -0.304 4.016 4.320 0.001 0.000 0.218 270 A C 2.108 179.764 177.584 0.119 0.000 1.188 270 A CA 2.080 54.293 52.037 0.294 0.000 0.631 270 A CB -0.821 18.413 19.000 0.389 0.000 0.822 270 A HN 0.505 nan 8.150 nan 0.000 0.447 271 Q N -0.664 119.165 119.800 0.050 0.000 2.096 271 Q HA -0.237 4.103 4.340 0.001 0.000 0.204 271 Q C 1.838 177.799 176.000 -0.064 0.000 0.982 271 Q CA 1.880 57.681 55.803 -0.003 0.000 0.850 271 Q CB -0.150 28.628 28.738 0.066 0.000 0.901 271 Q HN 0.720 nan 8.270 nan 0.000 0.422 272 E N -0.424 119.695 120.200 -0.135 0.000 2.072 272 E HA -0.164 4.186 4.350 0.001 0.000 0.190 272 E C 2.046 178.438 176.600 -0.347 0.000 0.982 272 E CA 0.964 57.214 56.400 -0.249 0.000 0.803 272 E CB -0.159 29.320 29.700 -0.368 0.000 0.755 272 E HN 0.595 nan 8.360 nan 0.000 0.453 273 H N -1.178 117.711 119.070 -0.302 0.000 2.355 273 H HA 0.058 4.615 4.556 0.001 0.000 0.303 273 H C 0.989 175.920 175.328 -0.663 0.000 1.061 273 H CA 0.889 56.550 56.048 -0.646 0.000 1.368 273 H CB 0.154 29.229 29.762 -1.145 0.000 1.412 273 H HN 0.123 nan 8.280 nan 0.000 0.523 274 F N -0.008 120.000 119.950 0.097 0.000 2.772 274 F HA 0.335 4.863 4.527 0.000 0.000 0.316 274 F C 1.543 177.220 175.800 -0.204 0.000 1.114 274 F CA -0.351 57.633 58.000 -0.026 0.000 1.191 274 F CB 0.025 39.088 39.000 0.105 0.000 1.065 274 F HN -0.003 nan 8.300 nan 0.000 0.534 275 G N 0.252 109.031 108.800 -0.036 0.000 2.447 275 G HA2 0.067 4.027 3.960 0.001 0.000 0.269 275 G HA3 0.067 4.027 3.960 0.001 0.000 0.269 275 G C -0.301 174.620 174.900 0.035 0.000 1.455 275 G CA -0.518 44.561 45.100 -0.035 0.000 1.061 275 G HN 0.060 nan 8.290 nan 0.000 0.545 276 K N 0.494 120.950 120.400 0.093 0.000 2.412 276 K HA 0.190 4.510 4.320 0.001 0.000 0.284 276 K C -0.126 176.459 176.600 -0.025 0.000 1.046 276 K CA 0.537 56.823 56.287 -0.003 0.000 0.999 276 K CB 0.145 32.566 32.500 -0.133 0.000 0.941 276 K HN 0.430 nan 8.250 nan 0.000 0.474 277 D N 2.824 123.201 120.400 -0.038 0.000 2.983 277 D HA -0.193 4.448 4.640 0.001 0.000 0.225 277 D C 0.232 176.519 176.300 -0.021 0.000 1.174 277 D CA 0.808 54.789 54.000 -0.032 0.000 0.831 277 D CB -0.366 40.420 40.800 -0.024 0.000 1.104 277 D HN 0.524 nan 8.370 nan 0.000 0.421 278 K N -0.703 119.687 120.400 -0.018 0.000 2.284 278 K HA 0.219 4.539 4.320 0.001 0.000 0.198 278 K C 0.675 177.284 176.600 0.015 0.000 1.048 278 K CA 0.447 56.726 56.287 -0.013 0.000 0.987 278 K CB 0.788 33.268 32.500 -0.032 0.000 0.800 278 K HN 0.179 nan 8.250 nan 0.000 0.486 279 S N -0.213 115.513 115.700 0.043 0.000 2.533 279 S HA 0.340 4.811 4.470 0.001 0.000 0.271 279 S C -0.094 174.536 174.600 0.049 0.000 1.143 279 S CA -0.563 57.696 58.200 0.098 0.000 0.891 279 S CB 1.020 64.394 63.200 0.289 0.000 1.105 279 S HN -0.170 nan 8.310 nan 0.000 0.468 280 K N 2.123 122.551 120.400 0.046 0.000 2.314 280 K HA 0.183 4.503 4.320 0.001 0.000 0.198 280 K C 1.494 178.100 176.600 0.010 0.000 1.045 280 K CA 0.612 56.906 56.287 0.013 0.000 0.988 280 K CB -0.005 32.505 32.500 0.017 0.000 0.783 280 K HN 0.651 nan 8.250 nan 0.000 0.484 281 E N -0.213 120.015 120.200 0.046 0.000 2.031 281 E HA -0.099 4.251 4.350 0.001 0.000 0.193 281 E C 0.221 176.719 176.600 -0.169 0.000 0.994 281 E CA 0.900 57.310 56.400 0.016 0.000 0.800 281 E CB 0.048 29.817 29.700 0.114 0.000 0.752 281 E HN 0.089 nan 8.360 nan 0.000 0.447 282 F N 0.678 120.359 119.950 -0.449 0.000 2.619 282 F HA 0.201 4.728 4.527 0.001 0.000 0.308 282 F C -1.722 173.907 175.800 -0.285 0.000 1.097 282 F CA -0.953 56.684 58.000 -0.606 0.000 0.953 282 F CB 1.594 39.782 39.000 -1.354 0.000 1.287 282 F HN -0.244 nan 8.300 nan 0.000 0.446 283 Q N 6.565 125.580 119.800 -1.308 0.000 2.304 283 Q HA 0.342 4.683 4.340 0.001 0.000 0.270 283 Q C -0.604 174.640 176.000 -1.259 0.000 1.035 283 Q CA -0.669 54.577 55.803 -0.928 0.000 0.781 283 Q CB 2.058 30.519 28.738 -0.462 0.000 1.261 283 Q HN 0.972 nan 8.270 nan 0.000 0.444 284 L N 0.853 121.483 121.223 -0.989 0.000 2.141 284 L HA 0.005 4.346 4.340 0.001 0.000 0.209 284 L C 0.505 176.857 176.870 -0.863 0.000 1.094 284 L CA 1.300 55.515 54.840 -1.043 0.000 0.763 284 L CB 0.024 41.239 42.059 -1.407 0.000 0.908 284 L HN 0.489 nan 8.230 nan 0.000 0.437 285 F N -0.886 118.860 119.950 -0.340 0.000 2.684 285 F HA 0.198 4.725 4.527 0.001 0.000 0.298 285 F C 0.794 176.469 175.800 -0.208 0.000 1.120 285 F CA -0.424 57.423 58.000 -0.254 0.000 1.332 285 F CB -0.127 38.662 39.000 -0.351 0.000 0.986 285 F HN -0.031 nan 8.300 nan 0.000 0.524 286 S N -2.086 113.546 115.700 -0.113 0.000 2.661 286 S HA 0.765 5.235 4.470 0.001 0.000 0.268 286 S C -0.876 173.646 174.600 -0.130 0.000 1.162 286 S CA -0.740 57.403 58.200 -0.095 0.000 0.817 286 S CB 1.993 65.130 63.200 -0.105 0.000 1.141 286 S HN -0.070 nan 8.310 nan 0.000 0.477 287 S N -0.054 115.594 115.700 -0.086 0.000 2.537 287 S HA 0.699 5.169 4.470 0.001 0.000 0.271 287 S C -2.640 171.881 174.600 -0.132 0.000 1.148 287 S CA -1.070 57.081 58.200 -0.080 0.000 0.868 287 S CB 1.446 64.669 63.200 0.037 0.000 1.115 287 S HN 0.584 nan 8.310 nan 0.000 0.461 288 P HA 0.129 nan 4.420 nan 0.000 0.237 288 P C 0.429 177.529 177.300 -0.334 0.000 1.178 288 P CA 0.609 63.523 63.100 -0.310 0.000 0.766 288 P CB -0.061 31.401 31.700 -0.396 0.000 0.876 289 H N -1.285 117.780 119.070 -0.008 0.000 2.551 289 H HA 0.444 5.000 4.556 0.000 0.000 0.271 289 H C 1.328 176.569 175.328 -0.145 0.000 0.984 289 H CA 0.968 56.998 56.048 -0.030 0.000 1.164 289 H CB 0.478 30.279 29.762 0.064 0.000 1.437 289 H HN 0.143 nan 8.280 nan 0.000 0.550 290 G N 0.246 109.033 108.800 -0.021 0.000 2.357 290 G HA2 0.010 3.970 3.960 0.001 0.000 0.289 290 G HA3 0.010 3.970 3.960 0.001 0.000 0.289 290 G C -1.395 173.513 174.900 0.015 0.000 1.302 290 G CA -1.061 44.013 45.100 -0.044 0.000 0.936 290 G HN 0.017 nan 8.290 nan 0.000 0.513 291 K N 0.552 120.980 120.400 0.046 0.000 2.123 291 K HA 0.508 4.829 4.320 0.001 0.000 0.259 291 K C -0.570 176.106 176.600 0.126 0.000 0.960 291 K CA -0.373 55.957 56.287 0.072 0.000 0.872 291 K CB 1.226 33.768 32.500 0.069 0.000 1.079 291 K HN 0.571 nan 8.250 nan 0.000 0.440 292 D N 1.252 121.729 120.400 0.129 0.000 2.800 292 D HA -0.185 4.456 4.640 0.001 0.000 0.232 292 D C -0.516 175.907 176.300 0.204 0.000 1.137 292 D CA 0.855 54.966 54.000 0.185 0.000 0.718 292 D CB -1.296 39.642 40.800 0.229 0.000 1.084 292 D HN 0.384 nan 8.370 nan 0.000 0.432 293 L N 0.296 121.614 121.223 0.159 0.000 2.319 293 L HA 0.273 4.613 4.340 0.001 0.000 0.280 293 L C 2.087 178.982 176.870 0.041 0.000 1.099 293 L CA -0.512 54.407 54.840 0.132 0.000 0.828 293 L CB 0.677 42.813 42.059 0.129 0.000 1.150 293 L HN 0.141 nan 8.230 nan 0.000 0.442 294 L N 1.372 122.576 121.223 -0.032 0.000 4.252 294 L HA -0.343 3.997 4.340 0.001 0.000 0.370 294 L C -0.291 176.164 176.870 -0.692 0.000 0.743 294 L CA 1.525 56.135 54.840 -0.383 0.000 2.767 294 L CB -1.183 40.469 42.059 -0.678 0.000 0.809 294 L HN 0.440 nan 8.230 nan 0.000 0.696 295 F N -0.956 119.119 119.950 0.208 0.000 2.643 295 F HA 0.531 5.058 4.527 0.000 0.000 0.314 295 F C 0.394 176.347 175.800 0.256 0.000 1.096 295 F CA -1.134 57.048 58.000 0.302 0.000 0.953 295 F CB 0.715 39.930 39.000 0.359 0.000 1.345 295 F HN -0.236 nan 8.300 nan 0.000 0.468 296 E N 1.028 121.487 120.200 0.433 0.000 2.360 296 E HA 0.046 4.396 4.350 0.001 0.000 0.269 296 E C 0.062 176.755 176.600 0.155 0.000 1.022 296 E CA 0.183 56.722 56.400 0.231 0.000 0.887 296 E CB 0.732 30.495 29.700 0.106 0.000 0.990 296 E HN 0.523 nan 8.360 nan 0.000 0.426 297 D N 1.073 121.522 120.400 0.081 0.000 2.218 297 D HA -0.143 4.498 4.640 0.001 0.000 0.204 297 D C 1.638 177.840 176.300 -0.163 0.000 0.976 297 D CA 1.369 55.366 54.000 -0.005 0.000 0.853 297 D CB -0.005 40.779 40.800 -0.026 0.000 0.939 297 D HN 0.421 nan 8.370 nan 0.000 0.481 298 S N -0.322 115.283 115.700 -0.159 0.000 2.515 298 S HA 0.147 4.617 4.470 0.001 0.000 0.231 298 S C 1.122 175.579 174.600 -0.238 0.000 0.987 298 S CA 0.108 58.191 58.200 -0.194 0.000 0.936 298 S CB -0.140 62.948 63.200 -0.187 0.000 0.766 298 S HN 0.214 nan 8.310 nan 0.000 0.528 299 A N 1.381 123.930 122.820 -0.451 0.000 2.462 299 A HA 0.350 4.670 4.320 0.001 0.000 0.243 299 A C 0.767 177.457 177.584 -1.490 0.000 1.076 299 A CA -0.200 51.245 52.037 -0.987 0.000 0.773 299 A CB 0.008 18.400 19.000 -1.013 0.000 1.010 299 A HN 0.602 nan 8.150 nan 0.000 0.493 300 H N 1.033 119.275 119.070 -1.380 0.000 2.705 300 H HA 0.311 4.868 4.556 0.000 0.000 0.269 300 H C 1.013 175.447 175.328 -1.491 0.000 0.998 300 H CA 0.938 56.239 56.048 -1.245 0.000 1.193 300 H CB 0.970 30.276 29.762 -0.760 0.000 1.485 300 H HN 0.936 nan 8.280 nan 0.000 0.521 301 G N 0.089 107.776 108.800 -1.854 0.000 2.335 301 G HA2 0.298 4.258 3.960 0.001 0.000 0.291 301 G HA3 0.298 4.258 3.960 0.001 0.000 0.291 301 G C -2.093 172.178 174.900 -1.049 0.000 1.261 301 G CA -0.771 43.525 45.100 -1.340 0.000 0.871 301 G HN 0.001 nan 8.290 nan 0.000 0.491 302 F N -0.116 119.953 119.950 0.199 0.000 2.565 302 F HA 0.782 5.309 4.527 0.000 0.000 0.313 302 F C 0.081 176.296 175.800 0.691 0.000 1.091 302 F CA -0.813 57.444 58.000 0.428 0.000 0.915 302 F CB 2.205 41.419 39.000 0.357 0.000 1.208 302 F HN 0.328 nan 8.300 nan 0.000 0.453 303 L N 2.022 123.699 121.223 0.757 0.000 2.333 303 L HA 0.516 4.856 4.340 0.001 0.000 0.269 303 L C -0.137 176.824 176.870 0.152 0.000 1.010 303 L CA -1.105 53.978 54.840 0.404 0.000 0.818 303 L CB 2.127 44.311 42.059 0.207 0.000 1.306 303 L HN 0.518 nan 8.230 nan 0.000 0.430 304 K N 1.143 121.270 120.400 -0.456 0.000 2.322 304 K HA 0.286 4.607 4.320 0.001 0.000 0.283 304 K C -0.796 175.664 176.600 -0.233 0.000 1.042 304 K CA -0.495 55.411 56.287 -0.634 0.000 0.958 304 K CB 1.154 32.928 32.500 -1.209 0.000 0.984 304 K HN 0.302 nan 8.250 nan 0.000 0.473 305 V N 7.705 127.549 119.914 -0.116 0.000 2.529 305 V HA 0.062 4.182 4.120 0.001 0.000 0.292 305 V C -1.738 174.306 176.094 -0.083 0.000 1.028 305 V CA -1.298 60.969 62.300 -0.054 0.000 1.074 305 V CB 0.447 32.222 31.823 -0.081 0.000 0.958 305 V HN 0.839 nan 8.190 nan 0.000 0.481 306 P HA 0.163 nan 4.420 nan 0.000 0.267 306 P C -2.492 174.785 177.300 -0.039 0.000 1.200 306 P CA -1.180 61.888 63.100 -0.054 0.000 0.772 306 P CB -0.295 31.392 31.700 -0.022 0.000 0.855 307 P HA -0.047 nan 4.420 nan 0.000 0.266 307 P C 0.629 177.921 177.300 -0.014 0.000 1.193 307 P CA 0.265 63.347 63.100 -0.029 0.000 0.770 307 P CB 0.268 31.953 31.700 -0.025 0.000 0.836 308 R N 0.280 120.773 120.500 -0.011 0.000 3.878 308 R HA -0.186 4.154 4.340 0.001 0.000 0.330 308 R C -0.611 175.687 176.300 -0.004 0.000 1.186 308 R CA 0.497 56.594 56.100 -0.005 0.000 0.885 308 R CB -1.881 28.418 30.300 -0.001 0.000 1.377 308 R HN 0.608 nan 8.270 nan 0.000 0.523 309 M N 2.473 122.072 119.600 -0.003 0.000 2.069 309 M HA 0.168 4.648 4.480 0.001 0.000 0.349 309 M C -0.204 176.090 176.300 -0.010 0.000 1.194 309 M CA -0.402 54.905 55.300 0.013 0.000 1.081 309 M CB 0.626 33.253 32.600 0.045 0.000 1.500 309 M HN 0.215 nan 8.290 nan 0.000 0.438 310 D N 3.635 124.014 120.400 -0.034 0.000 2.357 310 D HA 0.309 4.949 4.640 0.001 0.000 0.242 310 D C 1.148 177.390 176.300 -0.096 0.000 1.153 310 D CA -0.066 53.867 54.000 -0.110 0.000 0.918 310 D CB 0.915 41.602 40.800 -0.188 0.000 1.181 310 D HN 0.632 nan 8.370 nan 0.000 0.435 311 A N 1.650 124.364 122.820 -0.176 0.000 1.940 311 A HA -0.342 3.979 4.320 0.001 0.000 0.221 311 A C 1.910 179.511 177.584 0.029 0.000 1.190 311 A CA 1.961 53.966 52.037 -0.054 0.000 0.647 311 A CB -0.776 18.175 19.000 -0.082 0.000 0.821 311 A HN 0.686 nan 8.150 nan 0.000 0.457 312 K N -1.358 118.960 120.400 -0.137 0.000 2.057 312 K HA 0.032 4.352 4.320 0.001 0.000 0.206 312 K C 2.158 178.794 176.600 0.061 0.000 1.050 312 K CA 1.365 57.645 56.287 -0.010 0.000 0.935 312 K CB -0.246 32.214 32.500 -0.068 0.000 0.715 312 K HN 0.494 nan 8.250 nan 0.000 0.439 313 M N -0.265 119.364 119.600 0.049 0.000 2.108 313 M HA -0.225 4.255 4.480 0.001 0.000 0.261 313 M C 2.143 178.519 176.300 0.128 0.000 1.066 313 M CA 1.654 57.002 55.300 0.081 0.000 1.107 313 M CB -0.199 32.441 32.600 0.066 0.000 1.356 313 M HN 0.186 nan 8.290 nan 0.000 0.406 314 Y N 0.575 120.901 120.300 0.043 0.000 2.314 314 Y HA -0.110 4.440 4.550 0.001 0.000 0.293 314 Y C 1.651 177.618 175.900 0.113 0.000 1.129 314 Y CA 1.377 59.521 58.100 0.074 0.000 1.201 314 Y CB -0.078 38.428 38.460 0.077 0.000 0.999 314 Y HN 0.122 nan 8.280 nan 0.000 0.541 315 L N -0.299 120.979 121.223 0.091 0.000 2.375 315 L HA 0.283 4.623 4.340 0.001 0.000 0.215 315 L C 1.057 177.982 176.870 0.092 0.000 1.108 315 L CA 0.394 55.295 54.840 0.101 0.000 0.830 315 L CB -0.737 41.510 42.059 0.314 0.000 0.959 315 L HN 0.320 nan 8.230 nan 0.000 0.457 316 G N -1.256 107.588 108.800 0.073 0.000 2.692 316 G HA2 -0.312 3.648 3.960 0.001 0.000 0.686 316 G HA3 -0.312 3.648 3.960 0.001 0.000 0.686 316 G C -0.297 174.682 174.900 0.132 0.000 1.243 316 G CA -0.052 45.101 45.100 0.089 0.000 0.782 316 G HN 0.070 nan 8.290 nan 0.000 0.625 317 Y N 1.048 121.361 120.300 0.022 0.000 2.109 317 Y HA -0.089 4.462 4.550 0.000 0.000 0.285 317 Y C 2.786 178.688 175.900 0.004 0.000 1.131 317 Y CA 2.677 60.784 58.100 0.011 0.000 1.121 317 Y CB 0.143 38.604 38.460 0.002 0.000 0.987 317 Y HN 0.719 nan 8.280 nan 0.000 0.495 318 E N -0.679 119.668 120.200 0.246 0.000 2.482 318 E HA -0.218 4.133 4.350 0.001 0.000 0.196 318 E C 1.611 178.244 176.600 0.055 0.000 1.047 318 E CA 0.748 57.228 56.400 0.134 0.000 0.869 318 E CB -1.043 28.775 29.700 0.196 0.000 0.836 318 E HN 0.688 nan 8.360 nan 0.000 0.520 319 Y N 1.408 121.662 120.300 -0.076 0.000 2.243 319 Y HA -0.012 4.538 4.550 0.001 0.000 0.293 319 Y C 2.185 177.977 175.900 -0.180 0.000 1.124 319 Y CA 1.012 59.045 58.100 -0.111 0.000 1.159 319 Y CB -0.291 38.115 38.460 -0.090 0.000 1.008 319 Y HN -0.096 nan 8.280 nan 0.000 0.527 320 V N -0.278 119.433 119.914 -0.337 0.000 2.343 320 V HA -0.304 3.816 4.120 0.001 0.000 0.247 320 V C 2.272 178.079 176.094 -0.478 0.000 1.051 320 V CA 2.438 64.445 62.300 -0.489 0.000 1.036 320 V CB -1.160 30.508 31.823 -0.259 0.000 0.654 320 V HN 0.444 nan 8.190 nan 0.000 0.451 321 T N 0.566 114.857 114.554 -0.440 0.000 2.665 321 T HA -0.237 4.113 4.350 0.001 0.000 0.268 321 T C 2.072 176.599 174.700 -0.288 0.000 1.035 321 T CA 1.764 63.635 62.100 -0.381 0.000 1.151 321 T CB -0.500 68.128 68.868 -0.401 0.000 0.862 321 T HN 0.588 nan 8.240 nan 0.000 0.438 322 A N 0.973 123.637 122.820 -0.261 0.000 1.908 322 A HA -0.078 4.242 4.320 0.001 0.000 0.218 322 A C 2.286 179.692 177.584 -0.296 0.000 1.181 322 A CA 1.387 53.293 52.037 -0.218 0.000 0.627 322 A CB -0.797 18.130 19.000 -0.122 0.000 0.818 322 A HN 0.547 nan 8.150 nan 0.000 0.445 323 I N -1.241 119.064 120.570 -0.440 0.000 2.113 323 I HA -0.251 3.919 4.170 0.001 0.000 0.238 323 I C 2.778 178.692 176.117 -0.339 0.000 1.070 323 I CA 1.456 62.473 61.300 -0.473 0.000 1.332 323 I CB -0.390 37.106 38.000 -0.840 0.000 1.044 323 I HN 0.258 nan 8.210 nan 0.000 0.402 324 R N 0.677 120.986 120.500 -0.317 0.000 2.120 324 R HA -0.140 4.201 4.340 0.001 0.000 0.234 324 R C 1.895 178.085 176.300 -0.184 0.000 1.123 324 R CA 1.237 57.232 56.100 -0.175 0.000 0.975 324 R CB -0.376 29.858 30.300 -0.110 0.000 0.866 324 R HN 0.414 nan 8.270 nan 0.000 0.446 325 N N 0.716 119.279 118.700 -0.228 0.000 2.459 325 N HA -0.118 4.622 4.740 0.001 0.000 0.181 325 N C 0.921 176.169 175.510 -0.436 0.000 1.046 325 N CA 0.594 53.487 53.050 -0.262 0.000 0.904 325 N CB 0.028 38.384 38.487 -0.219 0.000 0.964 325 N HN 0.111 nan 8.380 nan 0.000 0.444 326 L N 0.396 121.385 121.223 -0.391 0.000 2.968 326 L HA 0.266 4.606 4.340 0.001 0.000 0.235 326 L C 0.633 177.342 176.870 -0.269 0.000 1.323 326 L CA 0.358 54.927 54.840 -0.453 0.000 1.159 326 L CB -0.122 41.766 42.059 -0.285 0.000 1.523 326 L HN -0.092 nan 8.230 nan 0.000 0.468 327 R N -1.692 118.660 120.500 -0.246 0.000 2.599 327 R HA 0.172 4.513 4.340 0.001 0.000 0.248 327 R C 0.573 176.839 176.300 -0.055 0.000 0.970 327 R CA 0.874 56.924 56.100 -0.082 0.000 1.188 327 R CB 0.586 30.870 30.300 -0.026 0.000 1.736 327 R HN 0.460 nan 8.270 nan 0.000 0.504 328 E N -0.715 119.414 120.200 -0.118 0.000 2.895 328 E HA 0.102 4.453 4.350 0.001 0.000 0.254 328 E C 0.542 177.111 176.600 -0.052 0.000 1.139 328 E CA 0.020 56.396 56.400 -0.041 0.000 1.832 328 E CB -0.197 29.489 29.700 -0.024 0.000 2.683 328 E HN 0.094 nan 8.360 nan 0.000 1.040 329 G N 2.792 111.518 108.800 -0.123 0.000 2.138 329 G HA2 0.125 4.085 3.960 0.001 0.000 0.256 329 G HA3 0.125 4.085 3.960 0.001 0.000 0.256 329 G C 0.247 175.126 174.900 -0.034 0.000 1.141 329 G CA 0.708 45.754 45.100 -0.091 0.000 0.967 329 G HN 0.072 nan 8.290 nan 0.000 0.435 330 T N 1.253 115.845 114.554 0.063 0.000 3.225 330 T HA 0.483 4.834 4.350 0.001 0.000 0.347 330 T C 0.632 175.428 174.700 0.161 0.000 1.254 330 T CA -0.135 62.067 62.100 0.170 0.000 0.950 330 T CB 0.516 69.444 68.868 0.100 0.000 1.873 330 T HN 0.709 nan 8.240 nan 0.000 0.563 331 c N 0.000 118.663 118.600 0.105 0.000 2.653 331 c HA 0.000 4.570 4.570 0.001 0.000 0.325 331 c CA 0.000 56.367 56.329 0.063 0.000 1.963 331 c CB 0.000 42.535 42.510 0.041 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568