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 1xns_1_A DATA FIRST_RESID 20 DATA SEQUENCE SDEVRKNLMD MFRDRQAFSE HTWKMLLSVC RSWAAWCKLN NRKWFPAEPE DATA SEQUENCE DVRDYLLYLQ ARGLAVKTIQ QHLGQLNMLH RRSGLPRPSD SNAVSLVMRR DATA SEQUENCE IRKENVDAGE RAKQALAFER TDFDQVRSLM ENSDRCQDIR NLAFLGIAYN DATA SEQUENCE TLLRIAEIAR IRVKDISRTD GGRMLIHIGR TKTLVSTAGV EKALSLGVTK DATA SEQUENCE LVERWISVSG VADDPNNYLF CRVRKNGVAA PSATSQLSTR ALEGIFEATH DATA SEQUENCE RLIYGAKDDS GQRYLAWSGH SARVGAARDM ARAGVSIPEI MQAGGWTNVN DATA SEQUENCE IVMNYIRNLD SETGAMVRLL ED 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.580 174.600 -0.033 0.000 1.055 20 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 20 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 21 D N 1.651 122.039 120.400 -0.019 0.000 2.178 21 D HA -0.025 4.614 4.640 -0.000 0.000 0.201 21 D C 1.589 177.890 176.300 0.002 0.000 0.980 21 D CA 1.263 55.260 54.000 -0.005 0.000 0.842 21 D CB -0.092 40.706 40.800 -0.003 0.000 0.948 21 D HN 0.682 nan 8.370 nan 0.000 0.472 22 E N 0.305 120.504 120.200 -0.003 0.000 2.077 22 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 22 E C 2.325 178.936 176.600 0.017 0.000 0.989 22 E CA 0.952 57.356 56.400 0.007 0.000 0.800 22 E CB 0.049 29.750 29.700 0.001 0.000 0.746 22 E HN 0.207 nan 8.360 nan 0.000 0.452 23 V N 0.054 119.971 119.914 0.005 0.000 2.719 23 V HA -0.098 4.021 4.120 -0.000 0.000 0.252 23 V C 2.238 178.367 176.094 0.058 0.000 1.065 23 V CA 1.482 63.797 62.300 0.025 0.000 1.086 23 V CB -0.259 31.550 31.823 -0.023 0.000 0.700 23 V HN 0.109 nan 8.190 nan 0.000 0.467 24 R N 0.626 121.151 120.500 0.041 0.000 2.081 24 R HA -0.230 4.110 4.340 -0.000 0.000 0.235 24 R C 2.418 178.752 176.300 0.057 0.000 1.131 24 R CA 2.190 58.321 56.100 0.051 0.000 0.960 24 R CB -0.333 29.985 30.300 0.030 0.000 0.856 24 R HN 0.577 nan 8.270 nan 0.000 0.436 25 K N 0.941 121.370 120.400 0.048 0.000 2.032 25 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 25 K C 1.661 178.305 176.600 0.073 0.000 1.048 25 K CA 1.985 58.303 56.287 0.052 0.000 0.927 25 K CB -0.344 32.180 32.500 0.040 0.000 0.712 25 K HN 0.201 nan 8.250 nan 0.000 0.441 26 N N 0.167 118.912 118.700 0.076 0.000 2.223 26 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 26 N C 1.284 176.871 175.510 0.128 0.000 1.016 26 N CA 0.982 54.089 53.050 0.095 0.000 0.863 26 N CB -0.118 38.420 38.487 0.085 0.000 0.983 26 N HN 0.136 nan 8.380 nan 0.000 0.429 27 L N 0.576 121.878 121.223 0.131 0.000 2.313 27 L HA 0.139 4.479 4.340 -0.000 0.000 0.214 27 L C 2.106 179.082 176.870 0.176 0.000 1.119 27 L CA 0.868 55.805 54.840 0.162 0.000 0.809 27 L CB -0.716 41.432 42.059 0.148 0.000 0.933 27 L HN 0.162 nan 8.230 nan 0.000 0.449 28 M N -1.252 118.431 119.600 0.138 0.000 2.287 28 M HA -0.113 4.367 4.480 -0.000 0.000 0.266 28 M C 1.643 178.040 176.300 0.162 0.000 1.079 28 M CA 0.933 56.316 55.300 0.139 0.000 1.146 28 M CB -0.245 32.407 32.600 0.086 0.000 1.374 28 M HN 0.082 nan 8.290 nan 0.000 0.435 29 D N 0.600 121.082 120.400 0.136 0.000 2.133 29 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 29 D C 1.905 178.308 176.300 0.171 0.000 0.997 29 D CA 1.512 55.589 54.000 0.129 0.000 0.840 29 D CB -0.201 40.666 40.800 0.111 0.000 0.947 29 D HN 0.361 nan 8.370 nan 0.000 0.452 30 M N -0.813 118.923 119.600 0.227 0.000 2.077 30 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 30 M C 2.134 178.614 176.300 0.301 0.000 1.070 30 M CA 1.013 56.511 55.300 0.329 0.000 1.125 30 M CB -0.265 32.576 32.600 0.401 0.000 1.339 30 M HN -0.047 nan 8.290 nan 0.000 0.409 31 F N 0.762 120.780 119.950 0.113 0.000 2.171 31 F HA -0.234 4.293 4.527 -0.000 0.000 0.300 31 F C 2.636 178.439 175.800 0.005 0.000 1.090 31 F CA 1.748 59.743 58.000 -0.007 0.000 1.293 31 F CB -0.237 38.739 39.000 -0.041 0.000 1.013 31 F HN 0.017 nan 8.300 nan 0.000 0.486 32 R N 0.138 120.762 120.500 0.207 0.000 2.066 32 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 32 R C 0.589 176.906 176.300 0.029 0.000 1.131 32 R CA 1.904 58.082 56.100 0.130 0.000 0.955 32 R CB -0.405 29.970 30.300 0.124 0.000 0.851 32 R HN 0.114 nan 8.270 nan 0.000 0.432 33 D N 0.753 121.180 120.400 0.046 0.000 2.706 33 D HA 0.013 4.653 4.640 -0.000 0.000 0.236 33 D C 1.006 177.327 176.300 0.035 0.000 1.231 33 D CA -0.014 53.995 54.000 0.014 0.000 0.828 33 D CB 0.295 41.102 40.800 0.010 0.000 1.015 33 D HN 0.399 nan 8.370 nan 0.000 0.484 34 R N 0.063 120.557 120.500 -0.009 0.000 2.127 34 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 34 R C 1.179 177.625 176.300 0.242 0.000 1.134 34 R CA 0.919 57.081 56.100 0.102 0.000 0.975 34 R CB -0.462 29.517 30.300 -0.536 0.000 0.865 34 R HN 0.160 nan 8.270 nan 0.000 0.447 35 Q N 0.624 120.444 119.800 0.033 0.000 2.541 35 Q HA 0.040 4.380 4.340 -0.000 0.000 0.215 35 Q C 1.915 177.886 176.000 -0.049 0.000 0.977 35 Q CA 0.697 56.515 55.803 0.024 0.000 0.934 35 Q CB 0.103 28.826 28.738 -0.025 0.000 0.988 35 Q HN 0.545 nan 8.270 nan 0.000 0.521 36 A N 0.273 122.987 122.820 -0.178 0.000 1.933 36 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 36 A C 0.345 177.526 177.584 -0.671 0.000 1.175 36 A CA 1.042 52.750 52.037 -0.547 0.000 0.628 36 A CB 0.038 18.461 19.000 -0.963 0.000 0.814 36 A HN 0.241 nan 8.150 nan 0.000 0.444 37 F N -0.651 119.339 119.950 0.066 0.000 2.556 37 F HA 0.496 5.023 4.527 -0.001 0.000 0.327 37 F C 0.943 176.781 175.800 0.064 0.000 1.059 37 F CA -0.844 57.132 58.000 -0.039 0.000 0.953 37 F CB 1.229 40.030 39.000 -0.333 0.000 1.227 37 F HN 0.048 nan 8.300 nan 0.000 0.478 38 S N -0.401 115.434 115.700 0.224 0.000 2.593 38 S HA 0.126 4.595 4.470 -0.000 0.000 0.269 38 S C 0.859 175.595 174.600 0.226 0.000 1.334 38 S CA -0.222 58.081 58.200 0.172 0.000 1.015 38 S CB 0.729 64.009 63.200 0.133 0.000 0.912 38 S HN 0.813 nan 8.310 nan 0.000 0.541 39 E N 0.156 120.437 120.200 0.136 0.000 2.268 39 E HA -0.196 4.153 4.350 -0.000 0.000 0.195 39 E C 1.319 177.985 176.600 0.110 0.000 0.995 39 E CA 1.287 57.779 56.400 0.153 0.000 0.836 39 E CB -0.659 29.049 29.700 0.013 0.000 0.763 39 E HN 0.902 nan 8.360 nan 0.000 0.491 40 H N 0.630 119.772 119.070 0.119 0.000 2.389 40 H HA -0.041 4.514 4.556 -0.000 0.000 0.299 40 H C 1.861 177.213 175.328 0.041 0.000 1.081 40 H CA 1.727 57.819 56.048 0.073 0.000 1.345 40 H CB 0.179 29.969 29.762 0.046 0.000 1.393 40 H HN 0.159 nan 8.280 nan 0.000 0.520 41 T N -0.242 114.387 114.554 0.125 0.000 2.708 41 T HA -0.202 4.148 4.350 -0.000 0.000 0.266 41 T C 1.492 176.121 174.700 -0.119 0.000 1.037 41 T CA 1.309 63.364 62.100 -0.075 0.000 1.146 41 T CB -0.502 68.222 68.868 -0.239 0.000 0.865 41 T HN 0.471 nan 8.240 nan 0.000 0.435 42 W N 1.671 122.982 121.300 0.018 0.000 2.342 42 W HA -0.039 4.620 4.660 -0.000 0.000 0.297 42 W C 2.638 179.161 176.519 0.006 0.000 1.213 42 W CA 0.389 57.735 57.345 0.001 0.000 1.251 42 W CB -0.077 29.393 29.460 0.016 0.000 1.136 42 W HN 0.025 nan 8.180 nan 0.000 0.526 43 K N -0.090 120.462 120.400 0.253 0.000 2.026 43 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 43 K C 1.786 178.449 176.600 0.104 0.000 1.048 43 K CA 1.369 57.756 56.287 0.166 0.000 0.929 43 K CB -0.604 31.995 32.500 0.165 0.000 0.713 43 K HN 0.128 nan 8.250 nan 0.000 0.439 44 M N 0.427 120.066 119.600 0.066 0.000 2.200 44 M HA -0.123 4.356 4.480 -0.000 0.000 0.265 44 M C 2.250 178.535 176.300 -0.024 0.000 1.066 44 M CA 0.804 56.110 55.300 0.010 0.000 1.127 44 M CB -1.098 31.496 32.600 -0.010 0.000 1.379 44 M HN 0.064 nan 8.290 nan 0.000 0.420 45 L N 0.666 121.868 121.223 -0.034 0.000 2.013 45 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 45 L C 2.199 179.091 176.870 0.037 0.000 1.073 45 L CA 1.832 56.649 54.840 -0.038 0.000 0.753 45 L CB -0.839 41.176 42.059 -0.074 0.000 0.890 45 L HN 0.213 nan 8.230 nan 0.000 0.432 46 L N -1.575 119.708 121.223 0.099 0.000 2.072 46 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 46 L C 2.688 179.580 176.870 0.038 0.000 1.079 46 L CA 1.424 56.320 54.840 0.094 0.000 0.752 46 L CB -0.488 41.642 42.059 0.119 0.000 0.906 46 L HN 0.350 nan 8.230 nan 0.000 0.436 47 S N -0.785 114.931 115.700 0.027 0.000 2.359 47 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 47 S C 1.941 176.519 174.600 -0.037 0.000 1.035 47 S CA 1.529 59.733 58.200 0.005 0.000 1.018 47 S CB -0.134 63.072 63.200 0.008 0.000 0.876 47 S HN 0.208 nan 8.310 nan 0.000 0.448 48 V N 0.798 120.650 119.914 -0.104 0.000 2.358 48 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 48 V C 2.614 178.706 176.094 -0.003 0.000 1.047 48 V CA 1.774 63.951 62.300 -0.205 0.000 1.035 48 V CB -0.920 30.736 31.823 -0.277 0.000 0.658 48 V HN 0.655 nan 8.190 nan 0.000 0.452 49 C N -0.392 118.929 119.300 0.034 0.000 2.413 49 C HA -0.172 4.287 4.460 -0.000 0.000 0.276 49 C C 2.898 177.877 174.990 -0.017 0.000 1.248 49 C CA 1.026 60.097 59.018 0.090 0.000 1.742 49 C CB -1.223 26.551 27.740 0.056 0.000 2.017 49 C HN 0.487 nan 8.230 nan 0.000 0.481 50 R N 0.447 120.925 120.500 -0.038 0.000 2.081 50 R HA -0.147 4.192 4.340 -0.000 0.000 0.235 50 R C 2.523 178.830 176.300 0.012 0.000 1.131 50 R CA 1.782 57.845 56.100 -0.061 0.000 0.960 50 R CB -0.559 29.726 30.300 -0.024 0.000 0.856 50 R HN 0.603 nan 8.270 nan 0.000 0.436 51 S N 0.296 116.067 115.700 0.118 0.000 2.383 51 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 51 S C 1.667 176.469 174.600 0.336 0.000 1.026 51 S CA 0.733 59.099 58.200 0.277 0.000 0.981 51 S CB -0.272 63.178 63.200 0.416 0.000 0.818 51 S HN 0.627 nan 8.310 nan 0.000 0.472 52 W N 1.794 123.086 121.300 -0.013 0.000 2.418 52 W HA 0.016 4.675 4.660 -0.000 0.000 0.292 52 W C 2.126 178.621 176.519 -0.039 0.000 1.213 52 W CA 0.996 58.182 57.345 -0.266 0.000 1.283 52 W CB -0.551 28.712 29.460 -0.328 0.000 1.119 52 W HN 0.455 nan 8.180 nan 0.000 0.542 53 A N 1.379 124.030 122.820 -0.283 0.000 1.897 53 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 53 A C 2.193 179.562 177.584 -0.359 0.000 1.181 53 A CA 2.330 54.042 52.037 -0.542 0.000 0.620 53 A CB -1.343 17.167 19.000 -0.817 0.000 0.821 53 A HN 0.320 nan 8.150 nan 0.000 0.443 54 A N -1.076 121.628 122.820 -0.193 0.000 1.873 54 A HA -0.250 4.069 4.320 -0.000 0.000 0.218 54 A C 2.031 179.543 177.584 -0.121 0.000 1.193 54 A CA 1.811 53.781 52.037 -0.112 0.000 0.629 54 A CB -1.222 17.777 19.000 -0.002 0.000 0.826 54 A HN 0.904 nan 8.150 nan 0.000 0.447 55 W N 0.075 121.246 121.300 -0.215 0.000 2.325 55 W HA -0.262 4.398 4.660 -0.000 0.000 0.299 55 W C 2.315 178.628 176.519 -0.344 0.000 1.215 55 W CA 1.862 59.044 57.345 -0.273 0.000 1.244 55 W CB -0.633 28.737 29.460 -0.150 0.000 1.140 55 W HN 0.384 nan 8.180 nan 0.000 0.523 56 C N 0.317 119.363 119.300 -0.424 0.000 2.462 56 C HA -0.144 4.316 4.460 -0.000 0.000 0.278 56 C C 2.755 177.461 174.990 -0.475 0.000 1.253 56 C CA 1.615 60.279 59.018 -0.590 0.000 1.713 56 C CB -1.381 26.013 27.740 -0.576 0.000 2.049 56 C HN 0.472 nan 8.230 nan 0.000 0.477 57 K N 0.703 120.897 120.400 -0.343 0.000 2.001 57 K HA -0.218 4.102 4.320 -0.000 0.000 0.214 57 K C 1.855 178.291 176.600 -0.274 0.000 1.050 57 K CA 1.755 57.894 56.287 -0.248 0.000 0.934 57 K CB -0.580 31.803 32.500 -0.195 0.000 0.718 57 K HN 0.306 nan 8.250 nan 0.000 0.443 58 L N 1.428 122.465 121.223 -0.311 0.000 2.447 58 L HA -0.077 4.263 4.340 -0.000 0.000 0.225 58 L C 0.585 177.210 176.870 -0.408 0.000 1.148 58 L CA 1.659 56.316 54.840 -0.306 0.000 0.808 58 L CB -0.270 41.625 42.059 -0.273 0.000 0.928 58 L HN 0.319 nan 8.230 nan 0.000 0.448 59 N N 0.033 118.382 118.700 -0.585 0.000 2.241 59 N HA 0.080 4.819 4.740 -0.000 0.000 0.238 59 N C -0.521 174.728 175.510 -0.434 0.000 1.244 59 N CA 0.004 52.679 53.050 -0.624 0.000 0.880 59 N CB 0.290 38.060 38.487 -1.196 0.000 1.179 59 N HN 0.267 nan 8.380 nan 0.000 0.513 60 N N 1.951 120.460 118.700 -0.319 0.000 2.705 60 N HA -0.171 4.569 4.740 -0.000 0.000 0.255 60 N C -0.931 174.478 175.510 -0.169 0.000 1.008 60 N CA 0.933 53.864 53.050 -0.197 0.000 0.742 60 N CB -0.541 37.863 38.487 -0.137 0.000 0.906 60 N HN 0.327 nan 8.380 nan 0.000 0.541 61 R N 0.765 121.142 120.500 -0.205 0.000 2.670 61 R HA 0.303 4.643 4.340 -0.000 0.000 0.289 61 R C 0.598 176.879 176.300 -0.032 0.000 0.965 61 R CA -0.938 55.101 56.100 -0.101 0.000 0.899 61 R CB 1.346 31.578 30.300 -0.113 0.000 1.173 61 R HN 0.089 nan 8.270 nan 0.000 0.456 62 K N 3.010 123.445 120.400 0.059 0.000 2.401 62 K HA 0.019 4.339 4.320 -0.000 0.000 0.278 62 K C 0.880 177.616 176.600 0.227 0.000 1.018 62 K CA -0.151 56.208 56.287 0.120 0.000 0.981 62 K CB 0.753 33.307 32.500 0.090 0.000 0.933 62 K HN 0.831 nan 8.250 nan 0.000 0.477 63 W N 3.497 124.853 121.300 0.093 0.000 2.737 63 W HA 0.204 4.864 4.660 -0.001 0.000 0.262 63 W C -1.060 175.868 176.519 0.681 0.000 1.282 63 W CA -0.349 57.122 57.345 0.209 0.000 1.386 63 W CB 0.038 29.454 29.460 -0.072 0.000 1.099 63 W HN 0.346 nan 8.180 nan 0.000 0.621 64 F N 2.994 122.770 119.950 -0.289 0.000 2.623 64 F HA 0.495 5.022 4.527 -0.000 0.000 0.323 64 F C -2.507 173.145 175.800 -0.247 0.000 1.158 64 F CA -3.349 54.398 58.000 -0.422 0.000 1.030 64 F CB 0.327 38.606 39.000 -1.201 0.000 1.280 64 F HN -0.341 nan 8.300 nan 0.000 0.474 65 P HA 0.439 nan 4.420 nan 0.000 0.269 65 P C -1.079 176.398 177.300 0.296 0.000 1.215 65 P CA -0.316 62.714 63.100 -0.117 0.000 0.780 65 P CB 0.602 32.217 31.700 -0.143 0.000 0.898 66 A N 1.730 124.909 122.820 0.599 0.000 2.354 66 A HA 0.270 4.590 4.320 -0.000 0.000 0.269 66 A C -0.021 177.666 177.584 0.172 0.000 1.109 66 A CA -0.330 51.949 52.037 0.402 0.000 0.800 66 A CB -0.013 19.041 19.000 0.090 0.000 1.045 66 A HN 0.586 nan 8.150 nan 0.000 0.489 67 E N 2.884 123.210 120.200 0.210 0.000 2.179 67 E HA 0.303 4.652 4.350 -0.000 0.000 0.275 67 E C -1.666 174.996 176.600 0.104 0.000 0.945 67 E CA -1.922 54.551 56.400 0.123 0.000 0.792 67 E CB 1.545 31.325 29.700 0.133 0.000 1.125 67 E HN 0.434 nan 8.360 nan 0.000 0.397 68 P HA -0.251 nan 4.420 nan 0.000 0.217 68 P C 0.778 178.122 177.300 0.074 0.000 1.151 68 P CA 1.279 64.393 63.100 0.023 0.000 0.849 68 P CB 0.388 32.092 31.700 0.005 0.000 0.787 69 E N 0.065 120.326 120.200 0.102 0.000 2.085 69 E HA -0.174 4.175 4.350 -0.000 0.000 0.194 69 E C 1.655 178.378 176.600 0.205 0.000 0.994 69 E CA 1.202 57.680 56.400 0.130 0.000 0.801 69 E CB -0.796 28.977 29.700 0.122 0.000 0.743 69 E HN 0.356 nan 8.360 nan 0.000 0.453 70 D N -0.067 120.505 120.400 0.286 0.000 2.149 70 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 70 D C 2.087 178.658 176.300 0.452 0.000 0.972 70 D CA 0.488 54.783 54.000 0.492 0.000 0.835 70 D CB -0.157 41.011 40.800 0.615 0.000 0.966 70 D HN 0.025 nan 8.370 nan 0.000 0.476 71 V N 0.923 120.991 119.914 0.257 0.000 2.515 71 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 71 V C 2.470 178.602 176.094 0.064 0.000 1.058 71 V CA 1.320 63.647 62.300 0.045 0.000 1.064 71 V CB -0.422 31.313 31.823 -0.147 0.000 0.675 71 V HN 0.113 nan 8.190 nan 0.000 0.461 72 R N 0.247 120.793 120.500 0.077 0.000 2.062 72 R HA -0.140 4.200 4.340 -0.000 0.000 0.229 72 R C 2.027 178.360 176.300 0.055 0.000 1.128 72 R CA 1.760 57.890 56.100 0.049 0.000 0.960 72 R CB -0.293 30.041 30.300 0.057 0.000 0.855 72 R HN 0.423 nan 8.270 nan 0.000 0.432 73 D N -0.261 120.211 120.400 0.119 0.000 2.149 73 D HA -0.207 4.433 4.640 -0.000 0.000 0.198 73 D C 1.545 177.825 176.300 -0.032 0.000 0.990 73 D CA 1.131 55.226 54.000 0.158 0.000 0.839 73 D CB -0.350 40.688 40.800 0.395 0.000 0.948 73 D HN 0.309 nan 8.370 nan 0.000 0.460 74 Y N 1.175 121.176 120.300 -0.499 0.000 2.242 74 Y HA -0.095 4.454 4.550 -0.000 0.000 0.291 74 Y C 2.033 177.770 175.900 -0.271 0.000 1.137 74 Y CA 1.180 58.769 58.100 -0.851 0.000 1.181 74 Y CB -0.321 37.712 38.460 -0.711 0.000 0.989 74 Y HN -0.078 nan 8.280 nan 0.000 0.527 75 L N -0.650 120.443 121.223 -0.218 0.000 2.156 75 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 75 L C 2.327 179.076 176.870 -0.201 0.000 1.095 75 L CA 0.782 55.467 54.840 -0.259 0.000 0.770 75 L CB -0.519 41.466 42.059 -0.124 0.000 0.914 75 L HN 0.238 nan 8.230 nan 0.000 0.439 76 L N -1.274 119.890 121.223 -0.099 0.000 2.201 76 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 76 L C 2.607 179.460 176.870 -0.028 0.000 1.105 76 L CA 1.093 55.905 54.840 -0.045 0.000 0.775 76 L CB -0.510 41.562 42.059 0.022 0.000 0.913 76 L HN 0.275 nan 8.230 nan 0.000 0.440 77 Y N 0.635 120.836 120.300 -0.165 0.000 2.200 77 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 77 Y C 2.259 178.036 175.900 -0.206 0.000 1.137 77 Y CA 1.337 59.366 58.100 -0.118 0.000 1.163 77 Y CB -0.132 38.282 38.460 -0.076 0.000 0.988 77 Y HN -0.022 nan 8.280 nan 0.000 0.518 78 L N 0.534 121.488 121.223 -0.449 0.000 2.191 78 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 78 L C 2.614 179.262 176.870 -0.371 0.000 1.103 78 L CA 1.838 56.358 54.840 -0.533 0.000 0.769 78 L CB -0.628 41.073 42.059 -0.596 0.000 0.908 78 L HN 0.402 nan 8.230 nan 0.000 0.438 79 Q N 0.289 119.930 119.800 -0.264 0.000 2.083 79 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 79 Q C 2.301 178.202 176.000 -0.165 0.000 0.969 79 Q CA 1.399 57.093 55.803 -0.182 0.000 0.838 79 Q CB 0.013 28.676 28.738 -0.124 0.000 0.900 79 Q HN 0.459 nan 8.270 nan 0.000 0.436 80 A N 0.941 123.661 122.820 -0.166 0.000 1.972 80 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 80 A C 1.972 179.454 177.584 -0.170 0.000 1.169 80 A CA 1.087 53.047 52.037 -0.128 0.000 0.635 80 A CB -0.370 18.585 19.000 -0.074 0.000 0.810 80 A HN 0.303 nan 8.150 nan 0.000 0.446 81 R N -1.526 118.804 120.500 -0.283 0.000 2.323 81 R HA 0.103 4.442 4.340 -0.000 0.000 0.198 81 R C 1.358 177.547 176.300 -0.184 0.000 0.988 81 R CA 0.610 56.542 56.100 -0.280 0.000 1.041 81 R CB -0.159 29.867 30.300 -0.456 0.000 0.926 81 R HN 0.714 nan 8.270 nan 0.000 0.476 82 G N 0.641 109.346 108.800 -0.158 0.000 2.175 82 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.244 82 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.244 82 G C 0.203 175.032 174.900 -0.118 0.000 0.982 82 G CA -0.268 44.763 45.100 -0.115 0.000 0.641 82 G HN 0.171 nan 8.290 nan 0.000 0.527 83 L N 1.054 122.182 121.223 -0.160 0.000 2.483 83 L HA 0.456 4.796 4.340 -0.000 0.000 0.276 83 L C 1.499 178.293 176.870 -0.126 0.000 1.213 83 L CA 0.156 54.904 54.840 -0.154 0.000 0.843 83 L CB 0.353 42.275 42.059 -0.229 0.000 1.107 83 L HN 0.423 nan 8.230 nan 0.000 0.487 84 A N 2.907 125.671 122.820 -0.094 0.000 2.366 84 A HA 0.239 4.559 4.320 -0.000 0.000 0.250 84 A C 1.103 178.639 177.584 -0.080 0.000 1.099 84 A CA -0.443 51.553 52.037 -0.069 0.000 0.794 84 A CB 0.538 19.515 19.000 -0.038 0.000 1.056 84 A HN 0.578 nan 8.150 nan 0.000 0.499 85 V N 0.700 120.578 119.914 -0.060 0.000 2.591 85 V HA -0.104 4.016 4.120 -0.000 0.000 0.249 85 V C 2.482 178.548 176.094 -0.047 0.000 1.053 85 V CA 1.851 64.115 62.300 -0.060 0.000 1.068 85 V CB -0.597 31.198 31.823 -0.047 0.000 0.689 85 V HN 0.848 nan 8.190 nan 0.000 0.462 86 K N 0.133 120.515 120.400 -0.030 0.000 2.097 86 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 86 K C 2.202 178.795 176.600 -0.011 0.000 1.050 86 K CA 1.616 57.894 56.287 -0.014 0.000 0.938 86 K CB -0.558 31.942 32.500 0.001 0.000 0.718 86 K HN 0.458 nan 8.250 nan 0.000 0.442 87 T N 1.552 116.089 114.554 -0.027 0.000 2.777 87 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 87 T C 1.940 176.593 174.700 -0.079 0.000 1.040 87 T CA 0.929 63.013 62.100 -0.026 0.000 1.141 87 T CB -0.020 68.809 68.868 -0.065 0.000 0.868 87 T HN 0.153 nan 8.240 nan 0.000 0.444 88 I N 0.759 121.245 120.570 -0.140 0.000 2.394 88 I HA -0.150 4.020 4.170 -0.000 0.000 0.251 88 I C 2.694 178.773 176.117 -0.064 0.000 1.136 88 I CA 1.144 62.335 61.300 -0.180 0.000 1.425 88 I CB -0.317 37.575 38.000 -0.179 0.000 1.079 88 I HN 0.289 nan 8.210 nan 0.000 0.425 89 Q N 0.154 119.934 119.800 -0.034 0.000 2.119 89 Q HA -0.277 4.063 4.340 -0.000 0.000 0.201 89 Q C 2.164 178.179 176.000 0.024 0.000 0.972 89 Q CA 1.543 57.340 55.803 -0.010 0.000 0.847 89 Q CB -0.021 28.708 28.738 -0.015 0.000 0.903 89 Q HN 0.369 nan 8.270 nan 0.000 0.433 90 Q N -0.102 119.733 119.800 0.060 0.000 2.046 90 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 90 Q C 1.551 177.629 176.000 0.130 0.000 0.975 90 Q CA 1.723 57.576 55.803 0.083 0.000 0.836 90 Q CB -0.180 28.622 28.738 0.107 0.000 0.896 90 Q HN 0.545 nan 8.270 nan 0.000 0.428 91 H N -0.222 118.855 119.070 0.012 0.000 2.319 91 H HA -0.142 4.414 4.556 -0.001 0.000 0.299 91 H C 2.052 177.390 175.328 0.017 0.000 1.092 91 H CA 1.385 57.471 56.048 0.063 0.000 1.302 91 H CB -0.042 29.807 29.762 0.146 0.000 1.373 91 H HN 0.283 nan 8.280 nan 0.000 0.497 92 L N 0.625 121.921 121.223 0.122 0.000 2.083 92 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 92 L C 2.581 179.435 176.870 -0.026 0.000 1.083 92 L CA 1.343 56.190 54.840 0.011 0.000 0.752 92 L CB -0.690 41.362 42.059 -0.013 0.000 0.899 92 L HN 0.306 nan 8.230 nan 0.000 0.433 93 G N -1.069 107.723 108.800 -0.013 0.000 2.433 93 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 93 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 93 G C 1.345 176.206 174.900 -0.064 0.000 1.186 93 G CA 0.149 45.225 45.100 -0.040 0.000 0.779 93 G HN 0.343 nan 8.290 nan 0.000 0.543 94 Q N -0.310 119.448 119.800 -0.068 0.000 2.167 94 Q HA 0.020 4.359 4.340 -0.000 0.000 0.202 94 Q C 2.644 178.601 176.000 -0.071 0.000 0.970 94 Q CA 0.519 56.261 55.803 -0.100 0.000 0.855 94 Q CB -0.369 28.308 28.738 -0.103 0.000 0.911 94 Q HN 0.347 nan 8.270 nan 0.000 0.438 95 L N 1.462 122.643 121.223 -0.071 0.000 2.027 95 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 95 L C 1.866 178.733 176.870 -0.004 0.000 1.074 95 L CA 1.502 56.297 54.840 -0.076 0.000 0.745 95 L CB -1.128 40.778 42.059 -0.256 0.000 0.898 95 L HN 0.173 nan 8.230 nan 0.000 0.433 96 N N -0.950 117.713 118.700 -0.061 0.000 2.104 96 N HA -0.236 4.503 4.740 -0.000 0.000 0.190 96 N C 1.870 177.387 175.510 0.011 0.000 1.024 96 N CA 1.430 54.459 53.050 -0.035 0.000 0.853 96 N CB -0.334 38.124 38.487 -0.049 0.000 1.008 96 N HN 0.334 nan 8.380 nan 0.000 0.424 97 M N 0.141 119.721 119.600 -0.033 0.000 2.067 97 M HA -0.146 4.334 4.480 -0.000 0.000 0.260 97 M C 2.029 178.311 176.300 -0.029 0.000 1.069 97 M CA 1.363 56.620 55.300 -0.072 0.000 1.117 97 M CB -0.227 32.259 32.600 -0.189 0.000 1.334 97 M HN 0.145 nan 8.290 nan 0.000 0.407 98 L N 0.092 121.307 121.223 -0.013 0.000 2.042 98 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 98 L C 1.997 178.882 176.870 0.024 0.000 1.076 98 L CA 2.163 56.990 54.840 -0.020 0.000 0.749 98 L CB -0.941 41.086 42.059 -0.054 0.000 0.893 98 L HN 0.369 nan 8.230 nan 0.000 0.432 99 H N -1.300 117.797 119.070 0.046 0.000 2.428 99 H HA 0.026 4.582 4.556 -0.000 0.000 0.296 99 H C 2.282 177.649 175.328 0.064 0.000 1.062 99 H CA 1.353 57.464 56.048 0.105 0.000 1.350 99 H CB -0.009 29.792 29.762 0.065 0.000 1.403 99 H HN 0.231 nan 8.280 nan 0.000 0.533 100 R N 0.658 121.245 120.500 0.146 0.000 2.093 100 R HA -0.002 4.338 4.340 -0.000 0.000 0.224 100 R C 1.333 177.678 176.300 0.075 0.000 1.101 100 R CA 0.607 56.759 56.100 0.087 0.000 0.979 100 R CB 0.256 30.588 30.300 0.054 0.000 0.877 100 R HN 0.168 nan 8.270 nan 0.000 0.441 101 R N 0.421 120.964 120.500 0.072 0.000 2.307 101 R HA 0.095 4.435 4.340 -0.000 0.000 0.199 101 R C 0.370 176.726 176.300 0.094 0.000 1.000 101 R CA 0.248 56.400 56.100 0.085 0.000 1.023 101 R CB 0.215 30.569 30.300 0.090 0.000 0.908 101 R HN 0.110 nan 8.270 nan 0.000 0.473 102 S N -1.567 114.188 115.700 0.091 0.000 2.767 102 S HA 0.412 4.882 4.470 -0.000 0.000 0.300 102 S C 1.082 175.717 174.600 0.059 0.000 1.123 102 S CA -0.562 57.688 58.200 0.083 0.000 0.992 102 S CB 1.610 64.876 63.200 0.110 0.000 1.138 102 S HN 0.242 nan 8.310 nan 0.000 0.550 103 G N 0.026 108.845 108.800 0.033 0.000 3.155 103 G HA2 0.241 4.201 3.960 -0.000 0.000 0.213 103 G HA3 0.241 4.201 3.960 -0.000 0.000 0.213 103 G C 0.027 174.942 174.900 0.024 0.000 1.196 103 G CA 0.142 45.256 45.100 0.024 0.000 0.846 103 G HN 0.399 nan 8.290 nan 0.000 0.516 104 L N 0.932 122.182 121.223 0.044 0.000 2.360 104 L HA 0.403 4.742 4.340 -0.000 0.000 0.271 104 L C -1.806 175.121 176.870 0.095 0.000 1.057 104 L CA -2.370 52.508 54.840 0.063 0.000 0.803 104 L CB 1.536 43.647 42.059 0.086 0.000 1.207 104 L HN -0.106 nan 8.230 nan 0.000 0.445 105 P HA 0.142 nan 4.420 nan 0.000 0.271 105 P C -1.120 176.197 177.300 0.028 0.000 1.216 105 P CA -0.332 62.792 63.100 0.040 0.000 0.776 105 P CB 0.580 32.289 31.700 0.015 0.000 0.881 106 R N 3.800 124.298 120.500 -0.004 0.000 2.490 106 R HA 0.184 4.524 4.340 -0.000 0.000 0.280 106 R C -1.455 174.771 176.300 -0.124 0.000 1.077 106 R CA -1.452 54.609 56.100 -0.065 0.000 1.065 106 R CB -0.401 29.878 30.300 -0.034 0.000 1.003 106 R HN 0.345 nan 8.270 nan 0.000 0.470 107 P HA -0.206 nan 4.420 nan 0.000 0.216 107 P C 0.872 178.113 177.300 -0.099 0.000 1.157 107 P CA 1.486 64.482 63.100 -0.174 0.000 0.880 107 P CB 0.201 31.758 31.700 -0.238 0.000 0.791 108 S N -0.984 114.664 115.700 -0.085 0.000 2.447 108 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 108 S C 1.173 175.750 174.600 -0.039 0.000 1.006 108 S CA 1.076 59.243 58.200 -0.055 0.000 0.957 108 S CB -0.891 62.280 63.200 -0.048 0.000 0.773 108 S HN 0.232 nan 8.310 nan 0.000 0.507 109 D N 1.472 121.849 120.400 -0.038 0.000 2.363 109 D HA 0.040 4.680 4.640 -0.000 0.000 0.226 109 D C 0.875 177.162 176.300 -0.022 0.000 1.020 109 D CA 0.187 54.173 54.000 -0.024 0.000 0.892 109 D CB -0.073 40.715 40.800 -0.018 0.000 0.900 109 D HN 0.399 nan 8.370 nan 0.000 0.531 110 S N 0.137 115.820 115.700 -0.028 0.000 2.585 110 S HA 0.137 4.607 4.470 -0.000 0.000 0.277 110 S C 0.993 175.585 174.600 -0.015 0.000 1.241 110 S CA -0.704 57.484 58.200 -0.019 0.000 1.041 110 S CB 2.086 65.273 63.200 -0.021 0.000 0.987 110 S HN -0.132 nan 8.310 nan 0.000 0.512 111 N N 2.582 121.277 118.700 -0.007 0.000 2.270 111 N HA -0.012 4.728 4.740 -0.000 0.000 0.181 111 N C 1.736 177.245 175.510 -0.003 0.000 1.016 111 N CA 1.624 54.671 53.050 -0.005 0.000 0.870 111 N CB -0.589 37.898 38.487 -0.001 0.000 0.979 111 N HN 0.752 nan 8.380 nan 0.000 0.431 112 A N -0.053 122.767 122.820 0.001 0.000 1.855 112 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 112 A C 2.341 179.925 177.584 -0.000 0.000 1.191 112 A CA 1.641 53.682 52.037 0.007 0.000 0.613 112 A CB -0.890 18.121 19.000 0.018 0.000 0.829 112 A HN 0.148 nan 8.150 nan 0.000 0.442 113 V N -0.377 119.532 119.914 -0.010 0.000 2.548 113 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 113 V C 2.723 178.802 176.094 -0.024 0.000 1.055 113 V CA 2.066 64.354 62.300 -0.021 0.000 1.065 113 V CB -0.611 31.187 31.823 -0.041 0.000 0.681 113 V HN 0.531 nan 8.190 nan 0.000 0.462 114 S N 0.005 115.692 115.700 -0.022 0.000 2.368 114 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 114 S C 1.869 176.459 174.600 -0.017 0.000 1.030 114 S CA 1.474 59.662 58.200 -0.021 0.000 0.999 114 S CB -0.254 62.936 63.200 -0.017 0.000 0.844 114 S HN 0.484 nan 8.310 nan 0.000 0.459 115 L N 1.298 122.513 121.223 -0.012 0.000 2.109 115 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 115 L C 2.318 179.180 176.870 -0.012 0.000 1.086 115 L CA 0.737 55.571 54.840 -0.010 0.000 0.760 115 L CB -0.684 41.372 42.059 -0.005 0.000 0.910 115 L HN 0.266 nan 8.230 nan 0.000 0.437 116 V N -3.979 115.928 119.914 -0.012 0.000 2.515 116 V HA -0.234 3.885 4.120 -0.000 0.000 0.250 116 V C 2.527 178.604 176.094 -0.028 0.000 1.058 116 V CA 1.021 63.311 62.300 -0.017 0.000 1.064 116 V CB -0.672 31.142 31.823 -0.016 0.000 0.675 116 V HN 0.285 nan 8.190 nan 0.000 0.461 117 M N 0.382 119.964 119.600 -0.030 0.000 2.117 117 M HA -0.069 4.410 4.480 -0.000 0.000 0.262 117 M C 2.354 178.635 176.300 -0.032 0.000 1.065 117 M CA 1.636 56.915 55.300 -0.036 0.000 1.114 117 M CB -1.222 31.357 32.600 -0.035 0.000 1.361 117 M HN 0.285 nan 8.290 nan 0.000 0.408 118 R N -1.002 119.483 120.500 -0.025 0.000 2.091 118 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 118 R C 2.357 178.643 176.300 -0.022 0.000 1.136 118 R CA 1.779 57.866 56.100 -0.022 0.000 0.959 118 R CB -0.304 29.985 30.300 -0.017 0.000 0.856 118 R HN 0.352 nan 8.270 nan 0.000 0.437 119 R N 0.650 121.138 120.500 -0.021 0.000 2.075 119 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 119 R C 2.058 178.342 176.300 -0.026 0.000 1.126 119 R CA 1.469 57.558 56.100 -0.019 0.000 0.963 119 R CB -0.193 30.098 30.300 -0.015 0.000 0.858 119 R HN 0.198 nan 8.270 nan 0.000 0.435 120 I N 0.161 120.711 120.570 -0.033 0.000 2.286 120 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 120 I C 2.724 178.815 176.117 -0.044 0.000 1.104 120 I CA 0.909 62.182 61.300 -0.044 0.000 1.397 120 I CB -0.258 37.706 38.000 -0.060 0.000 1.072 120 I HN 0.194 nan 8.210 nan 0.000 0.417 121 R N 1.920 122.396 120.500 -0.039 0.000 2.103 121 R HA -0.257 4.082 4.340 -0.000 0.000 0.234 121 R C 2.382 178.663 176.300 -0.031 0.000 1.132 121 R CA 2.490 58.569 56.100 -0.036 0.000 0.925 121 R CB -0.259 30.023 30.300 -0.031 0.000 0.842 121 R HN 0.380 nan 8.270 nan 0.000 0.430 122 K N -0.291 120.093 120.400 -0.026 0.000 2.057 122 K HA -0.162 4.157 4.320 -0.000 0.000 0.206 122 K C 2.011 178.597 176.600 -0.023 0.000 1.050 122 K CA 1.682 57.955 56.287 -0.023 0.000 0.935 122 K CB -0.321 32.167 32.500 -0.019 0.000 0.715 122 K HN 0.222 nan 8.250 nan 0.000 0.439 123 E N 1.079 121.264 120.200 -0.024 0.000 2.086 123 E HA -0.249 4.101 4.350 -0.000 0.000 0.205 123 E C 1.762 178.346 176.600 -0.027 0.000 1.027 123 E CA 2.108 58.494 56.400 -0.024 0.000 0.830 123 E CB -0.039 29.645 29.700 -0.027 0.000 0.751 123 E HN 0.373 nan 8.360 nan 0.000 0.456 124 N N -0.819 117.862 118.700 -0.032 0.000 2.270 124 N HA -0.084 4.656 4.740 -0.000 0.000 0.181 124 N C 1.547 177.040 175.510 -0.029 0.000 1.016 124 N CA 0.745 53.774 53.050 -0.035 0.000 0.870 124 N CB 0.078 38.538 38.487 -0.044 0.000 0.979 124 N HN 0.033 nan 8.380 nan 0.000 0.431 125 V N 0.940 120.838 119.914 -0.026 0.000 2.548 125 V HA -0.132 3.988 4.120 -0.000 0.000 0.249 125 V C 1.430 177.513 176.094 -0.020 0.000 1.055 125 V CA 1.344 63.631 62.300 -0.022 0.000 1.065 125 V CB -0.343 31.466 31.823 -0.022 0.000 0.681 125 V HN 0.201 nan 8.190 nan 0.000 0.462 126 D N 0.871 121.259 120.400 -0.019 0.000 2.149 126 D HA -0.039 4.600 4.640 -0.000 0.000 0.201 126 D C 2.031 178.321 176.300 -0.016 0.000 0.972 126 D CA 1.517 55.507 54.000 -0.017 0.000 0.835 126 D CB -0.114 40.676 40.800 -0.016 0.000 0.966 126 D HN 0.454 nan 8.370 nan 0.000 0.476 127 A N -0.125 122.683 122.820 -0.019 0.000 2.259 127 A HA 0.395 4.715 4.320 -0.000 0.000 0.208 127 A C 1.435 179.008 177.584 -0.018 0.000 1.201 127 A CA 0.838 52.864 52.037 -0.018 0.000 0.824 127 A CB -0.408 18.580 19.000 -0.021 0.000 0.838 127 A HN 0.212 nan 8.150 nan 0.000 0.485 128 G N 0.325 109.114 108.800 -0.018 0.000 2.289 128 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.280 128 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.280 128 G C -0.137 174.754 174.900 -0.015 0.000 1.089 128 G CA 0.324 45.414 45.100 -0.016 0.000 0.939 128 G HN 0.937 nan 8.290 nan 0.000 0.499 129 E N 0.169 120.358 120.200 -0.018 0.000 2.344 129 E HA 0.442 4.792 4.350 -0.000 0.000 0.270 129 E C 0.313 176.905 176.600 -0.013 0.000 1.021 129 E CA -0.391 55.999 56.400 -0.018 0.000 0.887 129 E CB 0.462 30.147 29.700 -0.025 0.000 0.997 129 E HN 0.455 nan 8.360 nan 0.000 0.429 130 R N 2.666 123.163 120.500 -0.005 0.000 2.480 130 R HA 0.410 4.750 4.340 -0.000 0.000 0.306 130 R C -0.650 175.655 176.300 0.009 0.000 0.958 130 R CA -0.748 55.351 56.100 -0.002 0.000 0.861 130 R CB 2.022 32.321 30.300 -0.002 0.000 1.171 130 R HN 0.649 nan 8.270 nan 0.000 0.445 131 A N 3.631 126.454 122.820 0.005 0.000 2.531 131 A HA 0.128 4.447 4.320 -0.000 0.000 0.236 131 A C 0.005 177.599 177.584 0.018 0.000 1.062 131 A CA 0.268 52.315 52.037 0.016 0.000 0.760 131 A CB 0.289 19.292 19.000 0.005 0.000 0.995 131 A HN 0.526 nan 8.150 nan 0.000 0.501 132 K N 0.503 120.928 120.400 0.042 0.000 2.380 132 K HA 0.667 4.986 4.320 -0.000 0.000 0.243 132 K C -0.239 176.276 176.600 -0.142 0.000 1.071 132 K CA -0.447 55.839 56.287 -0.002 0.000 0.942 132 K CB 1.102 33.709 32.500 0.177 0.000 1.324 132 K HN 0.974 nan 8.250 nan 0.000 0.517 133 Q N -1.814 117.665 119.800 -0.536 0.000 2.829 133 Q HA 0.557 4.897 4.340 -0.000 0.000 0.296 133 Q C -1.492 173.755 176.000 -1.255 0.000 0.893 133 Q CA -1.081 54.321 55.803 -0.668 0.000 0.772 133 Q CB 0.748 29.415 28.738 -0.117 0.000 1.489 133 Q HN 0.508 nan 8.270 nan 0.000 0.420 134 A N 1.053 123.427 122.820 -0.742 0.000 2.546 134 A HA 0.334 4.654 4.320 -0.000 0.000 0.243 134 A C -0.192 177.263 177.584 -0.216 0.000 1.063 134 A CA -0.282 51.531 52.037 -0.374 0.000 0.757 134 A CB -0.051 18.893 19.000 -0.094 0.000 0.991 134 A HN 0.578 nan 8.150 nan 0.000 0.503 135 L N 3.171 124.402 121.223 0.012 0.000 2.513 135 L HA 0.392 4.732 4.340 -0.000 0.000 0.272 135 L C 0.882 177.904 176.870 0.252 0.000 1.187 135 L CA 0.516 55.434 54.840 0.131 0.000 0.895 135 L CB 0.128 42.291 42.059 0.173 0.000 1.147 135 L HN 0.824 nan 8.230 nan 0.000 0.483 136 A N 5.799 128.721 122.820 0.169 0.000 2.537 136 A HA 0.077 4.396 4.320 -0.000 0.000 0.260 136 A C -0.347 177.385 177.584 0.246 0.000 1.082 136 A CA -0.059 52.058 52.037 0.134 0.000 0.765 136 A CB -0.840 18.206 19.000 0.077 0.000 1.019 136 A HN 0.648 nan 8.150 nan 0.000 0.507 137 F N 3.161 123.046 119.950 -0.107 0.000 2.375 137 F HA 0.397 4.924 4.527 -0.000 0.000 0.362 137 F C 0.431 176.195 175.800 -0.060 0.000 1.129 137 F CA -0.086 57.688 58.000 -0.376 0.000 1.154 137 F CB 0.427 39.050 39.000 -0.628 0.000 1.205 137 F HN 0.779 nan 8.300 nan 0.000 0.513 138 E N 2.733 122.701 120.200 -0.387 0.000 2.568 138 E HA 0.305 4.655 4.350 -0.000 0.000 0.242 138 E C 0.634 177.035 176.600 -0.332 0.000 0.945 138 E CA -0.857 55.471 56.400 -0.120 0.000 0.918 138 E CB 0.919 30.609 29.700 -0.016 0.000 1.386 138 E HN 0.489 nan 8.360 nan 0.000 0.426 139 R N 0.318 120.754 120.500 -0.107 0.000 2.093 139 R HA -0.094 4.246 4.340 -0.000 0.000 0.224 139 R C 2.081 178.298 176.300 -0.137 0.000 1.101 139 R CA 2.447 58.438 56.100 -0.182 0.000 0.979 139 R CB -1.116 29.201 30.300 0.027 0.000 0.877 139 R HN 0.658 nan 8.270 nan 0.000 0.441 140 T N -1.078 113.429 114.554 -0.079 0.000 2.737 140 T HA -0.162 4.187 4.350 -0.000 0.000 0.269 140 T C 1.232 175.890 174.700 -0.070 0.000 1.040 140 T CA 1.894 63.968 62.100 -0.042 0.000 1.142 140 T CB -0.390 68.486 68.868 0.012 0.000 0.861 140 T HN 0.317 nan 8.240 nan 0.000 0.456 141 D N -0.458 119.833 120.400 -0.181 0.000 2.249 141 D HA 0.074 4.714 4.640 -0.000 0.000 0.205 141 D C 1.466 177.569 176.300 -0.328 0.000 0.962 141 D CA 0.487 54.351 54.000 -0.226 0.000 0.860 141 D CB -0.269 40.271 40.800 -0.433 0.000 0.955 141 D HN 0.480 nan 8.370 nan 0.000 0.505 142 F N 1.716 121.285 119.950 -0.636 0.000 2.615 142 F HA -0.006 4.521 4.527 -0.001 0.000 0.297 142 F C 1.456 177.139 175.800 -0.195 0.000 1.124 142 F CA 0.630 58.392 58.000 -0.396 0.000 1.451 142 F CB 0.338 38.990 39.000 -0.581 0.000 1.103 142 F HN -0.269 nan 8.300 nan 0.000 0.569 143 D N -0.361 119.921 120.400 -0.196 0.000 2.201 143 D HA -0.115 4.524 4.640 -0.000 0.000 0.209 143 D C 2.116 178.328 176.300 -0.146 0.000 0.961 143 D CA 0.766 54.655 54.000 -0.184 0.000 0.861 143 D CB -0.322 40.422 40.800 -0.094 0.000 0.997 143 D HN 0.323 nan 8.370 nan 0.000 0.486 144 Q N 0.476 120.224 119.800 -0.087 0.000 2.045 144 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 144 Q C 2.102 178.072 176.000 -0.050 0.000 0.991 144 Q CA 1.472 57.249 55.803 -0.042 0.000 0.851 144 Q CB 0.033 28.784 28.738 0.021 0.000 0.911 144 Q HN 0.050 nan 8.270 nan 0.000 0.418 145 V N 0.314 120.205 119.914 -0.039 0.000 2.244 145 V HA -0.285 3.834 4.120 -0.000 0.000 0.244 145 V C 2.320 178.338 176.094 -0.127 0.000 1.042 145 V CA 2.124 64.415 62.300 -0.016 0.000 1.006 145 V CB -0.566 31.315 31.823 0.096 0.000 0.641 145 V HN 0.360 nan 8.190 nan 0.000 0.446 146 R N 0.149 120.471 120.500 -0.296 0.000 2.133 146 R HA -0.257 4.082 4.340 -0.000 0.000 0.245 146 R C 2.677 178.879 176.300 -0.164 0.000 1.137 146 R CA 2.122 58.038 56.100 -0.306 0.000 0.947 146 R CB -0.807 29.216 30.300 -0.462 0.000 0.865 146 R HN 0.577 nan 8.270 nan 0.000 0.437 147 S N 0.630 116.247 115.700 -0.139 0.000 2.368 147 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 147 S C 1.899 176.460 174.600 -0.065 0.000 1.044 147 S CA 1.529 59.677 58.200 -0.087 0.000 1.062 147 S CB -0.268 62.889 63.200 -0.071 0.000 0.931 147 S HN 0.352 nan 8.310 nan 0.000 0.440 148 L N 0.608 121.796 121.223 -0.059 0.000 2.376 148 L HA 0.165 4.504 4.340 -0.000 0.000 0.219 148 L C 1.581 178.431 176.870 -0.033 0.000 1.133 148 L CA 1.236 56.052 54.840 -0.041 0.000 0.816 148 L CB -0.165 41.875 42.059 -0.032 0.000 0.933 148 L HN 0.659 nan 8.230 nan 0.000 0.449 149 M N -4.943 114.632 119.600 -0.042 0.000 3.615 149 M HA 0.212 4.692 4.480 -0.000 0.000 0.484 149 M C 0.660 176.939 176.300 -0.034 0.000 1.686 149 M CA -0.024 55.259 55.300 -0.028 0.000 0.713 149 M CB 0.176 32.767 32.600 -0.016 0.000 1.471 149 M HN -0.173 nan 8.290 nan 0.000 0.538 150 E N 2.414 122.585 120.200 -0.049 0.000 2.038 150 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 150 E C 0.578 177.169 176.600 -0.016 0.000 1.000 150 E CA 1.950 58.322 56.400 -0.048 0.000 0.803 150 E CB 0.171 29.838 29.700 -0.055 0.000 0.750 150 E HN 0.743 nan 8.360 nan 0.000 0.448 151 N N -0.452 118.242 118.700 -0.011 0.000 2.275 151 N HA 0.054 4.794 4.740 -0.000 0.000 0.236 151 N C -1.007 174.507 175.510 0.006 0.000 1.154 151 N CA -0.259 52.791 53.050 0.001 0.000 0.866 151 N CB 1.172 39.658 38.487 -0.002 0.000 1.093 151 N HN -0.084 nan 8.380 nan 0.000 0.515 152 S N -0.072 115.631 115.700 0.007 0.000 2.564 152 S HA 0.063 4.533 4.470 -0.000 0.000 0.278 152 S C 0.454 175.070 174.600 0.027 0.000 1.333 152 S CA -0.157 58.050 58.200 0.013 0.000 1.048 152 S CB 0.648 63.854 63.200 0.010 0.000 0.900 152 S HN 0.165 nan 8.310 nan 0.000 0.505 153 D N 2.768 123.186 120.400 0.029 0.000 2.363 153 D HA 0.105 4.745 4.640 -0.000 0.000 0.214 153 D C 0.164 176.492 176.300 0.048 0.000 1.093 153 D CA 0.005 54.028 54.000 0.038 0.000 0.837 153 D CB 0.298 41.116 40.800 0.029 0.000 0.948 153 D HN 0.481 nan 8.370 nan 0.000 0.507 154 R N 0.728 121.256 120.500 0.046 0.000 2.401 154 R HA 0.033 4.373 4.340 -0.000 0.000 0.299 154 R C 1.362 177.711 176.300 0.081 0.000 1.064 154 R CA -0.230 55.902 56.100 0.052 0.000 1.000 154 R CB 1.030 31.354 30.300 0.039 0.000 0.973 154 R HN 0.073 nan 8.270 nan 0.000 0.438 155 C N 3.844 123.203 119.300 0.099 0.000 2.419 155 C HA -0.077 4.383 4.460 -0.000 0.000 0.283 155 C C 2.456 177.568 174.990 0.203 0.000 1.373 155 C CA 0.958 60.074 59.018 0.163 0.000 1.781 155 C CB -0.551 27.278 27.740 0.149 0.000 1.886 155 C HN 0.821 nan 8.230 nan 0.000 0.520 156 Q N -0.205 119.664 119.800 0.115 0.000 2.250 156 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 156 Q C 1.301 177.308 176.000 0.012 0.000 0.941 156 Q CA 1.594 57.430 55.803 0.055 0.000 0.872 156 Q CB -0.833 27.918 28.738 0.023 0.000 0.965 156 Q HN 0.479 nan 8.270 nan 0.000 0.480 157 D N 1.548 121.966 120.400 0.030 0.000 2.149 157 D HA -0.054 4.586 4.640 -0.000 0.000 0.198 157 D C 2.031 178.350 176.300 0.032 0.000 0.990 157 D CA 1.013 55.024 54.000 0.018 0.000 0.839 157 D CB -0.148 40.666 40.800 0.023 0.000 0.948 157 D HN 0.284 nan 8.370 nan 0.000 0.460 158 I N 0.168 120.790 120.570 0.086 0.000 2.202 158 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 158 I C 2.571 178.762 176.117 0.123 0.000 1.091 158 I CA 0.805 62.192 61.300 0.146 0.000 1.368 158 I CB -0.069 38.069 38.000 0.231 0.000 1.058 158 I HN -0.073 nan 8.210 nan 0.000 0.410 159 R N 0.973 121.488 120.500 0.025 0.000 2.080 159 R HA -0.199 4.141 4.340 -0.000 0.000 0.236 159 R C 2.164 178.249 176.300 -0.358 0.000 1.137 159 R CA 2.026 57.846 56.100 -0.466 0.000 0.943 159 R CB -0.228 29.634 30.300 -0.730 0.000 0.846 159 R HN 0.349 nan 8.270 nan 0.000 0.431 160 N N 1.042 119.595 118.700 -0.246 0.000 2.069 160 N HA -0.210 4.529 4.740 -0.000 0.000 0.191 160 N C 1.871 177.336 175.510 -0.076 0.000 1.031 160 N CA 1.118 54.042 53.050 -0.210 0.000 0.852 160 N CB -0.449 37.945 38.487 -0.155 0.000 1.018 160 N HN 0.247 nan 8.380 nan 0.000 0.423 161 L N 0.636 121.845 121.223 -0.023 0.000 2.042 161 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 161 L C 2.208 179.147 176.870 0.115 0.000 1.076 161 L CA 1.369 56.235 54.840 0.044 0.000 0.749 161 L CB -0.352 41.723 42.059 0.027 0.000 0.893 161 L HN 0.148 nan 8.230 nan 0.000 0.432 162 A N -0.305 122.577 122.820 0.103 0.000 1.858 162 A HA -0.320 4.000 4.320 -0.000 0.000 0.216 162 A C 2.138 179.833 177.584 0.185 0.000 1.190 162 A CA 1.952 54.104 52.037 0.191 0.000 0.617 162 A CB -1.096 18.051 19.000 0.245 0.000 0.827 162 A HN 0.540 nan 8.150 nan 0.000 0.443 163 F N 0.674 120.525 119.950 -0.164 0.000 2.126 163 F HA -0.152 4.375 4.527 0.000 0.000 0.299 163 F C 1.827 177.451 175.800 -0.294 0.000 1.096 163 F CA 1.727 59.459 58.000 -0.447 0.000 1.255 163 F CB -0.272 38.044 39.000 -1.141 0.000 0.997 163 F HN 0.146 nan 8.300 nan 0.000 0.479 164 L N 0.385 121.410 121.223 -0.329 0.000 2.042 164 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 164 L C 2.886 179.575 176.870 -0.300 0.000 1.076 164 L CA 1.308 55.897 54.840 -0.417 0.000 0.749 164 L CB -1.767 40.240 42.059 -0.087 0.000 0.893 164 L HN 0.395 nan 8.230 nan 0.000 0.432 165 G N 0.756 109.532 108.800 -0.039 0.000 2.672 165 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 165 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 165 G C 1.526 176.345 174.900 -0.134 0.000 1.238 165 G CA 1.241 46.289 45.100 -0.088 0.000 0.791 165 G HN 0.312 nan 8.290 nan 0.000 0.606 166 I N 1.490 122.012 120.570 -0.080 0.000 2.248 166 I HA -0.252 3.917 4.170 -0.000 0.000 0.248 166 I C 3.215 179.233 176.117 -0.166 0.000 1.107 166 I CA 1.102 62.365 61.300 -0.061 0.000 1.373 166 I CB -0.143 37.905 38.000 0.081 0.000 1.055 166 I HN 0.294 nan 8.210 nan 0.000 0.418 167 A N -0.541 122.065 122.820 -0.357 0.000 1.968 167 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 167 A C 2.177 179.690 177.584 -0.118 0.000 1.169 167 A CA 1.085 52.941 52.037 -0.301 0.000 0.638 167 A CB -0.676 18.025 19.000 -0.499 0.000 0.812 167 A HN 0.486 nan 8.150 nan 0.000 0.446 168 Y N 0.564 120.707 120.300 -0.261 0.000 2.153 168 Y HA -0.124 4.425 4.550 -0.001 0.000 0.289 168 Y C 2.199 177.996 175.900 -0.171 0.000 1.119 168 Y CA 1.926 59.901 58.100 -0.209 0.000 1.116 168 Y CB -0.594 37.630 38.460 -0.392 0.000 1.004 168 Y HN 0.417 nan 8.280 nan 0.000 0.501 169 N N -1.280 117.398 118.700 -0.037 0.000 2.149 169 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 169 N C 1.320 176.771 175.510 -0.099 0.000 1.019 169 N CA 1.966 54.979 53.050 -0.062 0.000 0.857 169 N CB -0.120 38.364 38.487 -0.004 0.000 0.997 169 N HN 0.523 nan 8.380 nan 0.000 0.426 170 T N -2.649 111.848 114.554 -0.096 0.000 3.044 170 T HA 0.193 4.543 4.350 -0.000 0.000 0.260 170 T C 0.697 175.328 174.700 -0.115 0.000 1.019 170 T CA -0.231 61.818 62.100 -0.087 0.000 0.921 170 T CB 0.071 68.906 68.868 -0.055 0.000 1.053 170 T HN 0.095 nan 8.240 nan 0.000 0.533 171 L N 0.095 121.236 121.223 -0.136 0.000 3.991 171 L HA -0.150 4.190 4.340 -0.000 0.000 0.437 171 L C 0.094 176.862 176.870 -0.170 0.000 1.138 171 L CA 0.275 55.025 54.840 -0.150 0.000 0.964 171 L CB -2.088 39.884 42.059 -0.145 0.000 1.867 171 L HN 0.391 nan 8.230 nan 0.000 1.028 172 L N -0.266 120.888 121.223 -0.115 0.000 2.371 172 L HA 0.365 4.705 4.340 -0.000 0.000 0.272 172 L C 1.249 178.098 176.870 -0.035 0.000 1.124 172 L CA 0.167 54.956 54.840 -0.086 0.000 0.816 172 L CB 0.699 42.736 42.059 -0.036 0.000 1.129 172 L HN 0.085 nan 8.230 nan 0.000 0.448 173 R N 2.031 122.521 120.500 -0.018 0.000 2.944 173 R HA 0.046 4.386 4.340 -0.000 0.000 0.279 173 R C 1.340 177.710 176.300 0.118 0.000 1.048 173 R CA 0.611 56.764 56.100 0.087 0.000 1.196 173 R CB -0.014 30.341 30.300 0.091 0.000 1.134 173 R HN 0.673 nan 8.270 nan 0.000 0.525 174 I N -2.004 118.654 120.570 0.145 0.000 2.400 174 I HA 0.043 4.213 4.170 -0.000 0.000 0.248 174 I C 1.789 177.983 176.117 0.130 0.000 1.109 174 I CA 1.377 62.778 61.300 0.168 0.000 1.425 174 I CB -0.564 37.535 38.000 0.165 0.000 1.094 174 I HN 0.516 nan 8.210 nan 0.000 0.425 175 A N 1.413 124.290 122.820 0.095 0.000 2.024 175 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 175 A C 2.226 179.864 177.584 0.089 0.000 1.164 175 A CA 1.859 53.945 52.037 0.083 0.000 0.643 175 A CB -0.698 18.353 19.000 0.085 0.000 0.806 175 A HN 0.621 nan 8.150 nan 0.000 0.451 176 E N -0.137 120.117 120.200 0.091 0.000 2.072 176 E HA -0.113 4.236 4.350 -0.000 0.000 0.191 176 E C 1.841 178.515 176.600 0.123 0.000 0.985 176 E CA 1.202 57.653 56.400 0.085 0.000 0.801 176 E CB -0.268 29.460 29.700 0.047 0.000 0.750 176 E HN 0.702 nan 8.360 nan 0.000 0.452 177 I N 1.184 121.849 120.570 0.159 0.000 2.394 177 I HA -0.174 3.996 4.170 -0.000 0.000 0.251 177 I C 2.592 178.882 176.117 0.287 0.000 1.136 177 I CA 0.651 62.100 61.300 0.249 0.000 1.425 177 I CB -0.713 37.478 38.000 0.319 0.000 1.079 177 I HN 0.027 nan 8.210 nan 0.000 0.425 178 A N 1.641 124.573 122.820 0.187 0.000 1.873 178 A HA -0.252 4.067 4.320 -0.000 0.000 0.218 178 A C 2.456 180.087 177.584 0.078 0.000 1.193 178 A CA 1.908 53.999 52.037 0.090 0.000 0.629 178 A CB -0.694 18.305 19.000 -0.001 0.000 0.826 178 A HN 0.307 nan 8.150 nan 0.000 0.447 179 R N -0.698 119.886 120.500 0.140 0.000 2.148 179 R HA 0.109 4.449 4.340 -0.000 0.000 0.227 179 R C 0.332 176.860 176.300 0.380 0.000 1.103 179 R CA 0.191 56.463 56.100 0.286 0.000 0.983 179 R CB -0.494 29.934 30.300 0.213 0.000 0.874 179 R HN 0.560 nan 8.270 nan 0.000 0.451 180 I N 2.679 123.410 120.570 0.269 0.000 3.017 180 I HA -0.199 3.971 4.170 -0.000 0.000 0.310 180 I C 0.627 176.881 176.117 0.228 0.000 1.220 180 I CA 0.919 62.343 61.300 0.207 0.000 1.450 180 I CB 0.132 38.228 38.000 0.159 0.000 1.317 180 I HN 0.241 nan 8.210 nan 0.000 0.570 181 R N 4.611 125.177 120.500 0.110 0.000 2.950 181 R HA 0.462 4.802 4.340 -0.000 0.000 0.253 181 R C 0.391 176.698 176.300 0.010 0.000 1.168 181 R CA -0.760 55.361 56.100 0.035 0.000 1.014 181 R CB 0.541 30.795 30.300 -0.076 0.000 1.228 181 R HN 0.322 nan 8.270 nan 0.000 0.487 182 V N 0.870 120.775 119.914 -0.015 0.000 2.548 182 V HA -0.193 3.927 4.120 -0.000 0.000 0.249 182 V C 2.294 178.378 176.094 -0.017 0.000 1.055 182 V CA 2.073 64.361 62.300 -0.020 0.000 1.065 182 V CB -0.955 30.846 31.823 -0.036 0.000 0.681 182 V HN 0.815 nan 8.190 nan 0.000 0.462 183 K N 0.756 121.140 120.400 -0.026 0.000 2.442 183 K HA -0.147 4.172 4.320 -0.000 0.000 0.198 183 K C 0.499 177.094 176.600 -0.009 0.000 1.042 183 K CA 1.793 58.065 56.287 -0.026 0.000 0.958 183 K CB -0.285 32.190 32.500 -0.041 0.000 0.766 183 K HN 0.401 nan 8.250 nan 0.000 0.474 184 D N 0.973 121.381 120.400 0.014 0.000 2.395 184 D HA 0.159 4.799 4.640 -0.000 0.000 0.226 184 D C -0.732 175.601 176.300 0.055 0.000 1.146 184 D CA 0.044 54.076 54.000 0.053 0.000 0.830 184 D CB 0.381 41.235 40.800 0.089 0.000 0.958 184 D HN 0.171 nan 8.370 nan 0.000 0.501 185 I N 1.163 121.750 120.570 0.029 0.000 2.493 185 I HA 0.220 4.390 4.170 -0.000 0.000 0.279 185 I C 0.414 176.542 176.117 0.019 0.000 1.045 185 I CA -0.524 60.792 61.300 0.028 0.000 1.106 185 I CB 0.876 38.888 38.000 0.018 0.000 1.216 185 I HN -0.150 nan 8.210 nan 0.000 0.459 186 S N 7.118 122.832 115.700 0.025 0.000 2.505 186 S HA 0.736 5.206 4.470 -0.000 0.000 0.273 186 S C 0.285 174.897 174.600 0.019 0.000 1.123 186 S CA -0.832 57.378 58.200 0.017 0.000 1.006 186 S CB 1.589 64.799 63.200 0.016 0.000 1.243 186 S HN 0.525 nan 8.310 nan 0.000 0.498 187 R N -1.188 119.323 120.500 0.018 0.000 2.831 187 R HA 0.816 5.155 4.340 -0.000 0.000 0.266 187 R C -0.573 175.738 176.300 0.019 0.000 1.051 187 R CA -0.580 55.532 56.100 0.019 0.000 0.943 187 R CB 1.091 31.401 30.300 0.016 0.000 1.228 187 R HN 0.751 nan 8.270 nan 0.000 0.467 188 T N -1.426 113.140 114.554 0.020 0.000 2.630 188 T HA 0.093 4.443 4.350 -0.000 0.000 0.300 188 T C -1.548 173.163 174.700 0.018 0.000 1.261 188 T CA -0.570 61.541 62.100 0.018 0.000 1.060 188 T CB 1.022 69.901 68.868 0.019 0.000 1.670 188 T HN 0.562 nan 8.240 nan 0.000 0.473 189 D N 0.085 120.496 120.400 0.017 0.000 2.581 189 D HA 0.216 4.856 4.640 -0.000 0.000 0.238 189 D C 1.295 177.607 176.300 0.020 0.000 1.145 189 D CA 2.368 56.379 54.000 0.017 0.000 0.866 189 D CB 0.168 40.978 40.800 0.016 0.000 1.151 189 D HN 1.037 nan 8.370 nan 0.000 0.500 190 G N 2.884 111.696 108.800 0.019 0.000 2.417 190 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.233 190 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.233 190 G C 0.961 175.875 174.900 0.024 0.000 1.103 190 G CA 0.575 45.688 45.100 0.022 0.000 0.647 190 G HN 1.482 nan 8.290 nan 0.000 0.512 191 G N -0.815 108.000 108.800 0.025 0.000 3.505 191 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.210 191 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.210 191 G C 0.337 175.255 174.900 0.031 0.000 1.047 191 G CA 0.540 45.657 45.100 0.027 0.000 0.884 191 G HN 1.021 nan 8.290 nan 0.000 0.434 192 R N 1.051 121.571 120.500 0.034 0.000 3.651 192 R HA -0.010 4.330 4.340 -0.000 0.000 0.201 192 R C 0.498 176.818 176.300 0.034 0.000 0.627 192 R CA 0.644 56.766 56.100 0.036 0.000 0.952 192 R CB -0.203 30.117 30.300 0.032 0.000 1.005 192 R HN 0.405 nan 8.270 nan 0.000 0.327 193 M N 2.860 122.484 119.600 0.039 0.000 2.241 193 M HA 0.106 4.586 4.480 -0.000 0.000 0.335 193 M C -0.125 176.197 176.300 0.036 0.000 1.122 193 M CA -0.381 54.941 55.300 0.037 0.000 1.164 193 M CB 0.641 33.267 32.600 0.043 0.000 1.459 193 M HN 0.255 nan 8.290 nan 0.000 0.461 194 L N 4.217 125.462 121.223 0.037 0.000 2.335 194 L HA 0.409 4.749 4.340 -0.000 0.000 0.268 194 L C -0.615 176.288 176.870 0.055 0.000 1.037 194 L CA 0.270 55.135 54.840 0.042 0.000 0.895 194 L CB 0.317 42.401 42.059 0.042 0.000 1.266 194 L HN 0.518 nan 8.230 nan 0.000 0.439 195 I N 3.407 124.006 120.570 0.048 0.000 2.256 195 I HA 0.117 4.287 4.170 -0.000 0.000 0.294 195 I C 0.600 176.753 176.117 0.059 0.000 1.127 195 I CA -0.368 60.966 61.300 0.055 0.000 1.247 195 I CB 0.012 38.036 38.000 0.040 0.000 1.460 195 I HN 0.485 nan 8.210 nan 0.000 0.511 196 H N 7.547 126.626 119.070 0.014 0.000 2.790 196 H HA 0.412 4.968 4.556 -0.000 0.000 0.358 196 H C -0.589 174.750 175.328 0.019 0.000 1.103 196 H CA 0.532 56.587 56.048 0.012 0.000 1.426 196 H CB 1.000 30.767 29.762 0.009 0.000 1.424 196 H HN 0.463 nan 8.280 nan 0.000 0.599 197 I N 1.013 121.272 120.570 -0.518 0.000 3.174 197 I HA 0.291 4.460 4.170 -0.000 0.000 0.313 197 I C 0.716 176.709 176.117 -0.207 0.000 1.155 197 I CA -1.130 60.039 61.300 -0.218 0.000 0.977 197 I CB 2.271 40.177 38.000 -0.156 0.000 1.248 197 I HN 0.607 nan 8.210 nan 0.000 0.453 198 G N 0.850 109.618 108.800 -0.053 0.000 4.637 198 G HA2 0.212 4.172 3.960 -0.000 0.000 0.308 198 G HA3 0.212 4.172 3.960 -0.000 0.000 0.308 198 G C 0.734 175.617 174.900 -0.029 0.000 1.377 198 G CA -0.393 44.694 45.100 -0.022 0.000 1.176 198 G HN 0.698 nan 8.290 nan 0.000 0.601 199 R N 0.477 120.936 120.500 -0.068 0.000 2.241 199 R HA -0.048 4.291 4.340 -0.000 0.000 0.224 199 R C 1.138 177.406 176.300 -0.053 0.000 1.101 199 R CA 1.439 57.499 56.100 -0.067 0.000 0.995 199 R CB -0.080 30.162 30.300 -0.097 0.000 0.870 199 R HN 0.380 nan 8.270 nan 0.000 0.463 200 T N -0.837 113.692 114.554 -0.041 0.000 2.799 200 T HA 0.366 4.716 4.350 -0.000 0.000 0.286 200 T C -0.397 174.303 174.700 -0.001 0.000 0.973 200 T CA -0.952 61.135 62.100 -0.021 0.000 1.035 200 T CB 1.686 70.544 68.868 -0.017 0.000 0.932 200 T HN 0.165 nan 8.240 nan 0.000 0.469 201 K N 1.283 121.686 120.400 0.006 0.000 3.237 201 K HA 0.419 4.739 4.320 -0.000 0.000 0.197 201 K C -0.122 176.487 176.600 0.016 0.000 1.133 201 K CA -0.759 55.538 56.287 0.018 0.000 0.944 201 K CB 0.467 32.984 32.500 0.028 0.000 0.952 201 K HN 0.824 nan 8.250 nan 0.000 0.515 202 T N -3.002 111.558 114.554 0.010 0.000 2.916 202 T HA 0.358 4.707 4.350 -0.000 0.000 0.305 202 T C 0.230 174.935 174.700 0.009 0.000 1.119 202 T CA -0.996 61.109 62.100 0.009 0.000 1.008 202 T CB 1.552 70.425 68.868 0.008 0.000 1.129 202 T HN 0.103 nan 8.240 nan 0.000 0.480 203 L N 2.753 123.981 121.223 0.008 0.000 1.982 203 L HA 0.285 4.624 4.340 -0.000 0.000 0.206 203 L C 1.118 177.993 176.870 0.008 0.000 1.078 203 L CA 1.390 56.235 54.840 0.008 0.000 0.749 203 L CB -0.128 41.934 42.059 0.006 0.000 0.894 203 L HN 0.710 nan 8.230 nan 0.000 0.436 204 V N 1.046 120.964 119.914 0.007 0.000 2.324 204 V HA 0.294 4.414 4.120 -0.000 0.000 0.244 204 V C 0.208 176.305 176.094 0.006 0.000 1.144 204 V CA 0.426 62.730 62.300 0.006 0.000 1.158 204 V CB -1.337 30.490 31.823 0.006 0.000 1.254 204 V HN 0.465 nan 8.190 nan 0.000 0.492 205 S N 2.441 118.144 115.700 0.005 0.000 2.686 205 S HA 0.331 4.801 4.470 -0.000 0.000 0.273 205 S C -0.056 174.545 174.600 0.002 0.000 1.060 205 S CA -0.265 57.935 58.200 0.002 0.000 0.845 205 S CB 1.474 64.673 63.200 -0.001 0.000 1.086 205 S HN 0.864 nan 8.310 nan 0.000 0.461 206 T N 1.299 115.850 114.554 -0.004 0.000 2.946 206 T HA 0.387 4.737 4.350 -0.000 0.000 0.312 206 T C 0.894 175.598 174.700 0.007 0.000 1.066 206 T CA 0.219 62.318 62.100 -0.002 0.000 1.138 206 T CB 0.509 69.367 68.868 -0.016 0.000 1.014 206 T HN 1.247 nan 8.240 nan 0.000 0.544 207 A N 2.225 125.059 122.820 0.023 0.000 2.648 207 A HA 0.624 4.943 4.320 -0.000 0.000 0.269 207 A C 1.185 178.825 177.584 0.094 0.000 1.392 207 A CA -0.041 52.025 52.037 0.047 0.000 1.019 207 A CB -1.320 17.708 19.000 0.046 0.000 1.009 207 A HN 2.101 nan 8.150 nan 0.000 0.565 208 G N -1.165 107.661 108.800 0.043 0.000 3.055 208 G HA2 0.248 4.208 3.960 -0.000 0.000 0.685 208 G HA3 0.248 4.208 3.960 -0.000 0.000 0.685 208 G C -0.658 174.167 174.900 -0.126 0.000 1.212 208 G CA -0.510 44.569 45.100 -0.036 0.000 0.822 208 G HN 1.006 nan 8.290 nan 0.000 0.610 209 V N 0.208 119.947 119.914 -0.291 0.000 3.285 209 V HA 1.023 5.142 4.120 -0.000 0.000 0.302 209 V C 0.234 176.223 176.094 -0.175 0.000 1.247 209 V CA -0.042 62.159 62.300 -0.165 0.000 1.035 209 V CB 1.860 33.609 31.823 -0.125 0.000 1.223 209 V HN 1.513 nan 8.190 nan 0.000 0.475 210 E N 0.033 120.181 120.200 -0.086 0.000 2.363 210 E HA 0.523 4.873 4.350 -0.000 0.000 0.281 210 E C -1.705 174.879 176.600 -0.027 0.000 0.953 210 E CA -0.664 55.714 56.400 -0.037 0.000 0.778 210 E CB 2.036 31.744 29.700 0.013 0.000 1.220 210 E HN 0.491 nan 8.360 nan 0.000 0.431 211 K N 2.172 122.564 120.400 -0.012 0.000 2.507 211 K HA 0.724 5.044 4.320 -0.000 0.000 0.251 211 K C -1.393 175.211 176.600 0.007 0.000 0.943 211 K CA -0.678 55.603 56.287 -0.010 0.000 0.794 211 K CB 1.983 34.471 32.500 -0.020 0.000 1.188 211 K HN 0.658 nan 8.250 nan 0.000 0.428 212 A N 4.966 127.791 122.820 0.007 0.000 2.289 212 A HA 0.554 4.873 4.320 -0.000 0.000 0.298 212 A C 0.006 177.602 177.584 0.020 0.000 1.208 212 A CA -0.554 51.493 52.037 0.017 0.000 0.845 212 A CB 0.217 19.228 19.000 0.017 0.000 1.125 212 A HN 0.650 nan 8.150 nan 0.000 0.517 213 L N 1.988 123.230 121.223 0.031 0.000 2.421 213 L HA 0.321 4.660 4.340 -0.000 0.000 0.263 213 L C 0.974 177.873 176.870 0.048 0.000 1.122 213 L CA -0.572 54.293 54.840 0.042 0.000 0.804 213 L CB 1.137 43.229 42.059 0.055 0.000 1.150 213 L HN 0.785 nan 8.230 nan 0.000 0.457 214 S N 0.620 116.356 115.700 0.060 0.000 2.633 214 S HA 0.212 4.681 4.470 -0.000 0.000 0.257 214 S C 1.154 175.794 174.600 0.066 0.000 1.265 214 S CA -0.600 57.639 58.200 0.066 0.000 0.980 214 S CB 0.569 63.821 63.200 0.086 0.000 1.017 214 S HN 0.454 nan 8.310 nan 0.000 0.577 215 L N 0.281 121.542 121.223 0.064 0.000 2.168 215 L HA 0.110 4.450 4.340 -0.000 0.000 0.203 215 L C 2.699 179.611 176.870 0.070 0.000 1.078 215 L CA 1.009 55.884 54.840 0.059 0.000 0.780 215 L CB -1.120 40.967 42.059 0.047 0.000 0.939 215 L HN 0.869 nan 8.230 nan 0.000 0.451 216 G N -0.326 108.522 108.800 0.081 0.000 2.422 216 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 216 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 216 G C 1.540 176.513 174.900 0.122 0.000 1.146 216 G CA 0.819 45.974 45.100 0.093 0.000 0.769 216 G HN 0.169 nan 8.290 nan 0.000 0.547 217 V N 0.654 120.651 119.914 0.139 0.000 2.535 217 V HA -0.096 4.024 4.120 -0.000 0.000 0.246 217 V C 3.074 179.247 176.094 0.131 0.000 1.045 217 V CA 2.065 64.462 62.300 0.160 0.000 1.058 217 V CB -0.638 31.272 31.823 0.145 0.000 0.689 217 V HN 0.343 nan 8.190 nan 0.000 0.461 218 T N -0.206 114.409 114.554 0.102 0.000 2.737 218 T HA -0.291 4.059 4.350 -0.000 0.000 0.269 218 T C 1.933 176.689 174.700 0.093 0.000 1.040 218 T CA 1.925 64.078 62.100 0.089 0.000 1.142 218 T CB -0.211 68.697 68.868 0.067 0.000 0.861 218 T HN 0.431 nan 8.240 nan 0.000 0.456 219 K N 0.592 121.046 120.400 0.091 0.000 2.057 219 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 219 K C 2.149 178.814 176.600 0.109 0.000 1.049 219 K CA 1.066 57.404 56.287 0.085 0.000 0.931 219 K CB -0.221 32.322 32.500 0.072 0.000 0.714 219 K HN 0.321 nan 8.250 nan 0.000 0.440 220 L N 0.435 121.738 121.223 0.133 0.000 2.109 220 L HA -0.101 4.238 4.340 -0.000 0.000 0.207 220 L C 1.945 178.950 176.870 0.226 0.000 1.086 220 L CA 0.519 55.459 54.840 0.167 0.000 0.760 220 L CB -0.135 42.030 42.059 0.178 0.000 0.910 220 L HN -0.040 nan 8.230 nan 0.000 0.437 221 V N -0.767 119.275 119.914 0.213 0.000 3.630 221 V HA -0.075 4.045 4.120 -0.000 0.000 0.273 221 V C 1.885 178.096 176.094 0.196 0.000 1.248 221 V CA 0.801 63.252 62.300 0.251 0.000 1.170 221 V CB -0.380 31.554 31.823 0.185 0.000 0.899 221 V HN 0.395 nan 8.190 nan 0.000 0.457 222 E N 0.615 120.905 120.200 0.151 0.000 2.052 222 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 222 E C 2.345 179.001 176.600 0.093 0.000 0.958 222 E CA 0.103 56.559 56.400 0.093 0.000 0.835 222 E CB -0.027 29.714 29.700 0.068 0.000 0.811 222 E HN 0.306 nan 8.360 nan 0.000 0.462 223 R N 0.610 121.180 120.500 0.116 0.000 2.154 223 R HA -0.205 4.135 4.340 -0.000 0.000 0.248 223 R C 2.163 178.565 176.300 0.170 0.000 1.155 223 R CA 1.877 58.047 56.100 0.117 0.000 0.979 223 R CB -0.318 30.056 30.300 0.124 0.000 0.869 223 R HN 0.479 nan 8.270 nan 0.000 0.452 224 W N 0.592 121.928 121.300 0.061 0.000 2.407 224 W HA -0.136 4.523 4.660 -0.001 0.000 0.305 224 W C 1.406 177.950 176.519 0.043 0.000 1.196 224 W CA 0.799 58.189 57.345 0.075 0.000 1.311 224 W CB -0.272 29.266 29.460 0.130 0.000 1.135 224 W HN 0.052 nan 8.180 nan 0.000 0.514 225 I N 1.767 122.172 120.570 -0.274 0.000 2.335 225 I HA -0.350 3.820 4.170 -0.000 0.000 0.251 225 I C 2.900 178.832 176.117 -0.307 0.000 1.129 225 I CA 1.691 62.745 61.300 -0.410 0.000 1.402 225 I CB -0.659 37.240 38.000 -0.167 0.000 1.069 225 I HN 0.040 nan 8.210 nan 0.000 0.424 226 S N 0.906 116.505 115.700 -0.167 0.000 2.354 226 S HA -0.160 4.309 4.470 -0.000 0.000 0.219 226 S C 2.042 176.547 174.600 -0.158 0.000 1.035 226 S CA 1.969 60.099 58.200 -0.117 0.000 1.037 226 S CB -0.623 62.550 63.200 -0.045 0.000 0.956 226 S HN 0.214 nan 8.310 nan 0.000 0.428 227 V N 2.829 122.652 119.914 -0.151 0.000 2.244 227 V HA -0.115 4.004 4.120 -0.000 0.000 0.244 227 V C 3.091 179.034 176.094 -0.250 0.000 1.042 227 V CA 2.013 64.238 62.300 -0.124 0.000 1.006 227 V CB -1.583 30.236 31.823 -0.007 0.000 0.641 227 V HN 0.827 nan 8.190 nan 0.000 0.446 228 S N 1.276 116.635 115.700 -0.568 0.000 2.389 228 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 228 S C 1.750 176.103 174.600 -0.412 0.000 1.052 228 S CA 1.368 59.104 58.200 -0.774 0.000 1.053 228 S CB -1.255 60.821 63.200 -1.873 0.000 0.886 228 S HN 1.744 nan 8.310 nan 0.000 0.456 229 G N 0.360 108.943 108.800 -0.363 0.000 2.333 229 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.296 229 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.296 229 G C 0.514 175.297 174.900 -0.195 0.000 1.059 229 G CA 0.691 45.659 45.100 -0.220 0.000 1.050 229 G HN 1.594 nan 8.290 nan 0.000 0.508 230 V N -3.334 116.432 119.914 -0.247 0.000 3.052 230 V HA 0.425 4.545 4.120 -0.000 0.000 0.254 230 V C 2.746 178.779 176.094 -0.100 0.000 1.100 230 V CA 1.607 63.818 62.300 -0.149 0.000 1.112 230 V CB -0.444 31.299 31.823 -0.134 0.000 0.738 230 V HN 1.384 nan 8.190 nan 0.000 0.469 231 A N 1.241 123.994 122.820 -0.112 0.000 1.948 231 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 231 A C 1.737 179.285 177.584 -0.061 0.000 1.177 231 A CA 2.205 54.196 52.037 -0.078 0.000 0.636 231 A CB -1.046 17.908 19.000 -0.077 0.000 0.815 231 A HN 0.561 nan 8.150 nan 0.000 0.449 232 D N 0.066 120.429 120.400 -0.062 0.000 2.397 232 D HA -0.062 4.577 4.640 -0.000 0.000 0.219 232 D C 0.174 176.450 176.300 -0.040 0.000 0.975 232 D CA 1.444 55.416 54.000 -0.048 0.000 0.940 232 D CB -0.075 40.698 40.800 -0.046 0.000 0.884 232 D HN 0.498 nan 8.370 nan 0.000 0.505 233 D N -2.401 117.973 120.400 -0.042 0.000 2.990 233 D HA 0.139 4.778 4.640 -0.000 0.000 0.227 233 D C -2.044 174.226 176.300 -0.049 0.000 1.249 233 D CA -2.003 51.972 54.000 -0.041 0.000 0.891 233 D CB 2.234 43.012 40.800 -0.038 0.000 1.647 233 D HN -0.309 nan 8.370 nan 0.000 0.530 234 P HA -0.133 nan 4.420 nan 0.000 0.211 234 P C 1.048 178.302 177.300 -0.076 0.000 1.181 234 P CA 1.105 64.172 63.100 -0.055 0.000 0.929 234 P CB 0.256 31.927 31.700 -0.049 0.000 0.789 235 N N -0.853 117.792 118.700 -0.091 0.000 2.513 235 N HA -0.088 4.652 4.740 -0.000 0.000 0.187 235 N C 0.268 175.648 175.510 -0.217 0.000 1.056 235 N CA 0.654 53.615 53.050 -0.147 0.000 0.907 235 N CB -0.996 37.416 38.487 -0.126 0.000 0.954 235 N HN 0.174 nan 8.380 nan 0.000 0.445 236 N N 1.040 119.663 118.700 -0.129 0.000 2.412 236 N HA -0.078 4.661 4.740 -0.000 0.000 0.258 236 N C -0.441 175.028 175.510 -0.068 0.000 1.236 236 N CA 0.377 53.378 53.050 -0.082 0.000 0.882 236 N CB 0.046 38.520 38.487 -0.022 0.000 1.066 236 N HN 0.127 nan 8.380 nan 0.000 0.465 237 Y N 1.928 122.255 120.300 0.045 0.000 2.497 237 Y HA -0.046 4.504 4.550 -0.001 0.000 0.334 237 Y C 1.817 177.758 175.900 0.068 0.000 1.199 237 Y CA -0.234 57.905 58.100 0.065 0.000 1.425 237 Y CB 0.762 39.278 38.460 0.094 0.000 1.291 237 Y HN 0.453 nan 8.280 nan 0.000 0.562 238 L N 2.044 123.383 121.223 0.194 0.000 2.017 238 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 238 L C -0.003 176.945 176.870 0.130 0.000 1.073 238 L CA 1.488 56.343 54.840 0.025 0.000 0.745 238 L CB -0.049 41.873 42.059 -0.229 0.000 0.894 238 L HN 0.446 nan 8.230 nan 0.000 0.432 239 F N -0.289 119.870 119.950 0.350 0.000 2.408 239 F HA 0.324 4.851 4.527 -0.001 0.000 0.344 239 F C 0.579 176.514 175.800 0.226 0.000 1.112 239 F CA -1.187 56.966 58.000 0.256 0.000 1.096 239 F CB 0.845 39.866 39.000 0.035 0.000 1.129 239 F HN 0.128 nan 8.300 nan 0.000 0.486 240 C N 2.395 121.994 119.300 0.498 0.000 3.171 240 C HA 0.661 5.121 4.460 -0.000 0.000 0.308 240 C C -0.116 175.018 174.990 0.240 0.000 1.334 240 C CA -1.438 57.772 59.018 0.319 0.000 1.473 240 C CB 1.852 29.784 27.740 0.320 0.000 1.866 240 C HN 0.906 nan 8.230 nan 0.000 0.465 241 R N 0.677 121.265 120.500 0.148 0.000 2.640 241 R HA 0.449 4.789 4.340 -0.000 0.000 0.270 241 R C -1.207 175.174 176.300 0.134 0.000 1.024 241 R CA 0.446 56.604 56.100 0.097 0.000 1.085 241 R CB 0.399 30.739 30.300 0.067 0.000 0.963 241 R HN 0.748 nan 8.270 nan 0.000 0.426 242 V N 6.016 125.990 119.914 0.100 0.000 2.462 242 V HA 0.299 4.419 4.120 -0.000 0.000 0.288 242 V C 0.163 176.296 176.094 0.063 0.000 1.020 242 V CA -0.670 61.697 62.300 0.112 0.000 0.857 242 V CB 1.538 33.446 31.823 0.143 0.000 1.013 242 V HN 0.832 nan 8.190 nan 0.000 0.431 243 R N 2.577 123.110 120.500 0.056 0.000 2.668 243 R HA 0.274 4.613 4.340 -0.000 0.000 0.268 243 R C 1.520 177.839 176.300 0.033 0.000 1.232 243 R CA -0.438 55.684 56.100 0.037 0.000 1.166 243 R CB 0.590 30.910 30.300 0.033 0.000 1.179 243 R HN 0.745 nan 8.270 nan 0.000 0.606 244 K N 0.227 120.641 120.400 0.024 0.000 2.442 244 K HA -0.113 4.207 4.320 -0.000 0.000 0.198 244 K C 0.312 176.926 176.600 0.022 0.000 1.042 244 K CA 1.808 58.107 56.287 0.020 0.000 0.958 244 K CB -0.322 32.187 32.500 0.015 0.000 0.766 244 K HN 0.580 nan 8.250 nan 0.000 0.474 245 N N 0.035 118.750 118.700 0.025 0.000 2.327 245 N HA 0.139 4.879 4.740 -0.000 0.000 0.231 245 N C 0.599 176.129 175.510 0.032 0.000 1.130 245 N CA 0.059 53.124 53.050 0.025 0.000 0.845 245 N CB 0.779 39.279 38.487 0.022 0.000 1.073 245 N HN 0.232 nan 8.380 nan 0.000 0.496 246 G N -0.310 108.514 108.800 0.040 0.000 2.296 246 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.282 246 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.282 246 G C -0.238 174.700 174.900 0.063 0.000 1.014 246 G CA 0.631 45.764 45.100 0.054 0.000 0.812 246 G HN 0.321 nan 8.290 nan 0.000 0.508 247 V N 0.315 120.264 119.914 0.057 0.000 2.435 247 V HA 0.770 4.889 4.120 -0.000 0.000 0.290 247 V C 0.846 176.985 176.094 0.075 0.000 1.030 247 V CA -0.452 61.880 62.300 0.053 0.000 0.881 247 V CB 1.523 33.367 31.823 0.033 0.000 0.983 247 V HN 0.885 nan 8.190 nan 0.000 0.445 248 A N 3.771 126.638 122.820 0.077 0.000 2.366 248 A HA 0.762 5.082 4.320 -0.000 0.000 0.249 248 A C 0.446 178.073 177.584 0.072 0.000 1.084 248 A CA 0.233 52.336 52.037 0.109 0.000 0.794 248 A CB 0.587 19.617 19.000 0.051 0.000 1.034 248 A HN 1.571 nan 8.150 nan 0.000 0.491 249 A N 2.316 125.195 122.820 0.097 0.000 3.082 249 A HA 0.616 4.936 4.320 -0.000 0.000 0.328 249 A C -2.624 175.012 177.584 0.087 0.000 1.089 249 A CA -1.272 50.808 52.037 0.072 0.000 0.802 249 A CB -0.221 18.819 19.000 0.067 0.000 1.138 249 A HN 0.588 nan 8.150 nan 0.000 0.474 250 P HA 0.179 nan 4.420 nan 0.000 0.266 250 P C 0.252 177.605 177.300 0.088 0.000 1.180 250 P CA 0.764 63.910 63.100 0.077 0.000 0.765 250 P CB 0.715 32.429 31.700 0.023 0.000 0.806 251 S N 0.440 116.217 115.700 0.128 0.000 2.615 251 S HA 0.714 5.184 4.470 -0.000 0.000 0.269 251 S C -0.502 174.209 174.600 0.185 0.000 1.161 251 S CA 0.075 58.359 58.200 0.139 0.000 0.817 251 S CB 1.097 64.389 63.200 0.153 0.000 1.131 251 S HN 0.337 nan 8.310 nan 0.000 0.467 252 A N 0.517 123.421 122.820 0.139 0.000 2.591 252 A HA 0.266 4.586 4.320 -0.000 0.000 0.204 252 A C 1.415 179.057 177.584 0.097 0.000 1.410 252 A CA 0.979 53.022 52.037 0.011 0.000 1.065 252 A CB -0.451 18.494 19.000 -0.091 0.000 1.362 252 A HN 1.149 nan 8.150 nan 0.000 0.566 253 T N -3.354 111.297 114.554 0.163 0.000 3.054 253 T HA 0.233 4.582 4.350 -0.000 0.000 0.259 253 T C 0.665 175.505 174.700 0.233 0.000 1.092 253 T CA 0.989 63.193 62.100 0.172 0.000 1.121 253 T CB 0.007 68.931 68.868 0.095 0.000 0.912 253 T HN 0.162 nan 8.240 nan 0.000 0.489 254 S N 2.070 117.923 115.700 0.254 0.000 2.733 254 S HA 0.385 4.855 4.470 -0.000 0.000 0.307 254 S C -0.622 173.987 174.600 0.015 0.000 1.127 254 S CA -0.966 57.305 58.200 0.119 0.000 1.097 254 S CB 0.980 64.227 63.200 0.078 0.000 1.003 254 S HN 0.661 nan 8.310 nan 0.000 0.477 255 Q N 3.378 122.978 119.800 -0.334 0.000 2.227 255 Q HA 0.520 4.860 4.340 -0.000 0.000 0.245 255 Q C -0.351 175.509 176.000 -0.233 0.000 0.926 255 Q CA -0.815 54.602 55.803 -0.643 0.000 0.895 255 Q CB 1.052 29.055 28.738 -1.226 0.000 1.230 255 Q HN 0.535 nan 8.270 nan 0.000 0.450 256 L N 2.750 123.893 121.223 -0.134 0.000 2.499 256 L HA 0.026 4.366 4.340 -0.000 0.000 0.273 256 L C 0.531 177.350 176.870 -0.086 0.000 1.195 256 L CA -0.032 54.768 54.840 -0.066 0.000 0.882 256 L CB 0.846 42.887 42.059 -0.029 0.000 1.133 256 L HN 0.960 nan 8.230 nan 0.000 0.483 257 S N 1.534 117.192 115.700 -0.069 0.000 2.576 257 S HA 0.017 4.487 4.470 -0.000 0.000 0.272 257 S C 1.303 175.872 174.600 -0.051 0.000 1.352 257 S CA -0.076 58.093 58.200 -0.051 0.000 1.021 257 S CB 1.271 64.451 63.200 -0.034 0.000 0.887 257 S HN 0.768 nan 8.310 nan 0.000 0.542 258 T N 0.326 114.869 114.554 -0.020 0.000 2.821 258 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 258 T C 1.804 176.492 174.700 -0.020 0.000 1.046 258 T CA 1.026 63.123 62.100 -0.006 0.000 1.139 258 T CB -0.457 68.424 68.868 0.022 0.000 0.871 258 T HN 0.650 nan 8.240 nan 0.000 0.454 259 R N 2.119 122.607 120.500 -0.020 0.000 2.117 259 R HA 0.061 4.400 4.340 -0.000 0.000 0.243 259 R C 2.472 178.746 176.300 -0.044 0.000 1.143 259 R CA 1.574 57.660 56.100 -0.024 0.000 0.968 259 R CB -1.049 29.240 30.300 -0.018 0.000 0.863 259 R HN 0.513 nan 8.270 nan 0.000 0.444 260 A N 0.085 122.861 122.820 -0.072 0.000 1.897 260 A HA -0.046 4.273 4.320 -0.000 0.000 0.215 260 A C 2.181 179.651 177.584 -0.190 0.000 1.181 260 A CA 1.297 53.264 52.037 -0.117 0.000 0.620 260 A CB -0.497 18.427 19.000 -0.127 0.000 0.821 260 A HN 0.335 nan 8.150 nan 0.000 0.443 261 L N -0.973 120.117 121.223 -0.221 0.000 2.093 261 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 261 L C 2.522 179.339 176.870 -0.088 0.000 1.085 261 L CA 1.598 56.208 54.840 -0.383 0.000 0.755 261 L CB -0.642 41.253 42.059 -0.273 0.000 0.904 261 L HN 0.461 nan 8.230 nan 0.000 0.435 262 E N 0.391 120.624 120.200 0.055 0.000 2.068 262 E HA -0.262 4.088 4.350 -0.000 0.000 0.207 262 E C 2.162 178.836 176.600 0.123 0.000 1.032 262 E CA 1.717 58.198 56.400 0.134 0.000 0.839 262 E CB -0.372 29.351 29.700 0.038 0.000 0.758 262 E HN 0.510 nan 8.360 nan 0.000 0.457 263 G N 0.544 109.349 108.800 0.009 0.000 2.440 263 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 263 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 263 G C 1.554 176.443 174.900 -0.019 0.000 1.154 263 G CA 1.087 46.183 45.100 -0.007 0.000 0.767 263 G HN 0.234 nan 8.290 nan 0.000 0.552 264 I N -0.454 120.034 120.570 -0.136 0.000 2.208 264 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 264 I C 2.422 178.500 176.117 -0.065 0.000 1.097 264 I CA 0.968 62.140 61.300 -0.214 0.000 1.363 264 I CB -0.263 37.405 38.000 -0.553 0.000 1.051 264 I HN 0.063 nan 8.210 nan 0.000 0.413 265 F N 1.128 121.106 119.950 0.046 0.000 2.186 265 F HA -0.144 4.383 4.527 -0.001 0.000 0.299 265 F C 2.474 178.451 175.800 0.295 0.000 1.090 265 F CA 1.412 59.516 58.000 0.175 0.000 1.307 265 F CB -0.324 38.776 39.000 0.166 0.000 1.019 265 F HN 0.067 nan 8.300 nan 0.000 0.489 266 E N -0.242 120.168 120.200 0.351 0.000 2.076 266 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 266 E C 2.418 179.147 176.600 0.215 0.000 0.979 266 E CA 0.885 57.425 56.400 0.233 0.000 0.807 266 E CB -0.392 29.376 29.700 0.113 0.000 0.761 266 E HN 0.307 nan 8.360 nan 0.000 0.454 267 A N 1.100 124.012 122.820 0.153 0.000 1.883 267 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 267 A C 2.388 180.072 177.584 0.168 0.000 1.186 267 A CA 2.120 54.225 52.037 0.113 0.000 0.624 267 A CB -1.088 17.940 19.000 0.047 0.000 0.822 267 A HN 0.196 nan 8.150 nan 0.000 0.444 268 T N -1.431 113.269 114.554 0.243 0.000 2.833 268 T HA -0.144 4.205 4.350 -0.000 0.000 0.269 268 T C 1.866 176.852 174.700 0.477 0.000 1.054 268 T CA 1.338 63.646 62.100 0.347 0.000 1.135 268 T CB -0.429 68.668 68.868 0.382 0.000 0.869 268 T HN 0.657 nan 8.240 nan 0.000 0.466 269 H N 1.223 120.494 119.070 0.335 0.000 2.326 269 H HA 0.062 4.618 4.556 -0.001 0.000 0.301 269 H C 2.648 178.026 175.328 0.083 0.000 1.081 269 H CA 1.441 57.482 56.048 -0.011 0.000 1.334 269 H CB -0.002 29.586 29.762 -0.290 0.000 1.385 269 H HN 0.220 nan 8.280 nan 0.000 0.504 270 R N 0.595 121.195 120.500 0.166 0.000 2.083 270 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 270 R C 2.663 178.978 176.300 0.024 0.000 1.137 270 R CA 1.114 57.269 56.100 0.093 0.000 0.951 270 R CB -0.362 29.992 30.300 0.091 0.000 0.851 270 R HN 0.293 nan 8.270 nan 0.000 0.434 271 L N 0.866 122.114 121.223 0.041 0.000 2.011 271 L HA -0.302 4.038 4.340 -0.000 0.000 0.225 271 L C 2.129 178.953 176.870 -0.076 0.000 1.084 271 L CA 2.177 57.021 54.840 0.007 0.000 0.791 271 L CB -0.492 41.600 42.059 0.055 0.000 0.898 271 L HN 0.372 nan 8.230 nan 0.000 0.440 272 I N -2.280 118.199 120.570 -0.151 0.000 2.339 272 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 272 I C 1.803 177.562 176.117 -0.596 0.000 1.096 272 I CA 0.998 62.037 61.300 -0.436 0.000 1.408 272 I CB -0.177 37.430 38.000 -0.654 0.000 1.092 272 I HN 0.189 nan 8.210 nan 0.000 0.423 273 Y N 0.659 120.793 120.300 -0.276 0.000 2.444 273 Y HA 0.448 4.998 4.550 -0.001 0.000 0.249 273 Y C 1.283 177.105 175.900 -0.130 0.000 1.134 273 Y CA 0.166 58.115 58.100 -0.253 0.000 1.261 273 Y CB 0.059 38.235 38.460 -0.473 0.000 1.143 273 Y HN 0.170 nan 8.280 nan 0.000 0.523 274 G N 0.992 109.798 108.800 0.009 0.000 2.828 274 G HA2 0.004 3.964 3.960 -0.000 0.000 0.463 274 G HA3 0.004 3.964 3.960 -0.000 0.000 0.463 274 G C 0.052 174.989 174.900 0.061 0.000 1.394 274 G CA -0.956 44.160 45.100 0.026 0.000 0.862 274 G HN 0.667 nan 8.290 nan 0.000 0.540 275 A N 0.183 123.030 122.820 0.044 0.000 2.653 275 A HA 0.371 4.691 4.320 -0.000 0.000 0.227 275 A C 0.980 178.595 177.584 0.050 0.000 1.066 275 A CA 2.007 54.070 52.037 0.043 0.000 0.771 275 A CB 0.004 19.019 19.000 0.024 0.000 0.980 275 A HN 1.404 nan 8.150 nan 0.000 0.507 276 K N 0.276 120.697 120.400 0.036 0.000 2.319 276 K HA 0.120 4.439 4.320 -0.000 0.000 0.265 276 K C 0.197 176.801 176.600 0.007 0.000 1.000 276 K CA 0.340 56.638 56.287 0.018 0.000 0.943 276 K CB 0.396 32.889 32.500 -0.010 0.000 0.950 276 K HN 0.669 nan 8.250 nan 0.000 0.485 277 D N 1.566 121.964 120.400 -0.004 0.000 2.351 277 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 277 D C -0.187 176.107 176.300 -0.009 0.000 0.968 277 D CA 0.968 54.965 54.000 -0.004 0.000 0.899 277 D CB -0.142 40.650 40.800 -0.013 0.000 0.907 277 D HN 0.718 nan 8.370 nan 0.000 0.514 278 D N -1.750 118.642 120.400 -0.015 0.000 2.870 278 D HA -0.163 4.477 4.640 -0.000 0.000 0.228 278 D C 0.431 176.722 176.300 -0.016 0.000 1.147 278 D CA 0.910 54.901 54.000 -0.014 0.000 0.757 278 D CB -1.118 39.678 40.800 -0.007 0.000 1.091 278 D HN 0.201 nan 8.370 nan 0.000 0.429 279 S N -1.330 114.357 115.700 -0.020 0.000 2.503 279 S HA 0.399 4.869 4.470 -0.000 0.000 0.217 279 S C 2.122 176.707 174.600 -0.025 0.000 0.999 279 S CA 0.387 58.575 58.200 -0.020 0.000 0.914 279 S CB 0.889 64.078 63.200 -0.019 0.000 0.782 279 S HN 0.923 nan 8.310 nan 0.000 0.520 280 G N 1.173 109.954 108.800 -0.031 0.000 2.205 280 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.261 280 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.261 280 G C 0.132 175.002 174.900 -0.051 0.000 0.980 280 G CA 0.268 45.345 45.100 -0.038 0.000 0.632 280 G HN 0.482 nan 8.290 nan 0.000 0.533 281 Q N -0.082 119.690 119.800 -0.047 0.000 2.793 281 Q HA 0.385 4.724 4.340 -0.000 0.000 0.220 281 Q C 0.713 176.663 176.000 -0.084 0.000 1.123 281 Q CA 0.259 56.033 55.803 -0.048 0.000 1.073 281 Q CB 0.290 29.011 28.738 -0.028 0.000 1.315 281 Q HN 0.515 nan 8.270 nan 0.000 0.619 282 R N -0.091 120.359 120.500 -0.084 0.000 2.664 282 R HA 0.241 4.581 4.340 -0.000 0.000 0.286 282 R C -1.180 175.063 176.300 -0.095 0.000 0.967 282 R CA -0.565 55.408 56.100 -0.212 0.000 0.933 282 R CB 0.967 31.089 30.300 -0.297 0.000 1.146 282 R HN 0.605 nan 8.270 nan 0.000 0.468 283 Y N 0.319 120.572 120.300 -0.079 0.000 3.380 283 Y HA -0.235 4.316 4.550 0.000 0.000 0.211 283 Y C 0.507 176.316 175.900 -0.152 0.000 1.394 283 Y CA 0.018 58.059 58.100 -0.097 0.000 1.479 283 Y CB -2.093 36.333 38.460 -0.056 0.000 1.483 283 Y HN 0.642 nan 8.280 nan 0.000 0.566 284 L N -1.393 119.759 121.223 -0.118 0.000 2.253 284 L HA 0.314 4.653 4.340 -0.000 0.000 0.205 284 L C 1.800 178.359 176.870 -0.518 0.000 1.078 284 L CA 0.779 55.496 54.840 -0.205 0.000 0.805 284 L CB -0.084 41.887 42.059 -0.147 0.000 0.963 284 L HN 0.411 nan 8.230 nan 0.000 0.459 285 A N -1.201 121.266 122.820 -0.588 0.000 2.298 285 A HA 0.371 4.691 4.320 -0.000 0.000 0.302 285 A C -0.971 176.290 177.584 -0.537 0.000 1.177 285 A CA -0.568 50.824 52.037 -1.074 0.000 0.912 285 A CB 0.180 18.884 19.000 -0.494 0.000 1.331 285 A HN 0.051 nan 8.150 nan 0.000 0.504 286 W N 0.290 121.494 121.300 -0.160 0.000 2.161 286 W HA 0.480 5.140 4.660 -0.000 0.000 0.344 286 W C 0.720 177.187 176.519 -0.087 0.000 1.262 286 W CA 0.223 57.558 57.345 -0.017 0.000 1.270 286 W CB 0.652 30.227 29.460 0.193 0.000 1.126 286 W HN 0.925 nan 8.180 nan 0.000 0.598 287 S N -0.826 114.867 115.700 -0.011 0.000 2.911 287 S HA 0.599 5.068 4.470 -0.000 0.000 0.319 287 S C 0.959 175.269 174.600 -0.483 0.000 1.154 287 S CA -0.182 57.942 58.200 -0.127 0.000 0.857 287 S CB 1.080 64.272 63.200 -0.013 0.000 1.279 287 S HN 0.548 nan 8.310 nan 0.000 0.593 288 G N -0.170 108.512 108.800 -0.196 0.000 2.503 288 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.221 288 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.221 288 G C 1.098 175.926 174.900 -0.119 0.000 1.131 288 G CA 1.260 46.295 45.100 -0.109 0.000 0.756 288 G HN 0.881 nan 8.290 nan 0.000 0.572 289 H N -0.755 118.184 119.070 -0.219 0.000 2.562 289 H HA 0.152 4.708 4.556 0.000 0.000 0.267 289 H C 2.760 177.930 175.328 -0.263 0.000 0.959 289 H CA 0.144 56.086 56.048 -0.177 0.000 1.204 289 H CB 0.500 30.209 29.762 -0.088 0.000 1.430 289 H HN 0.336 nan 8.280 nan 0.000 0.545 290 S N 0.878 116.425 115.700 -0.254 0.000 2.389 290 S HA -0.291 4.179 4.470 -0.000 0.000 0.231 290 S C 2.374 176.919 174.600 -0.093 0.000 1.052 290 S CA 1.223 59.303 58.200 -0.200 0.000 1.053 290 S CB -0.197 62.852 63.200 -0.252 0.000 0.886 290 S HN 0.556 nan 8.310 nan 0.000 0.456 291 A N 1.194 123.961 122.820 -0.089 0.000 1.930 291 A HA -0.045 4.274 4.320 -0.000 0.000 0.217 291 A C 2.107 179.689 177.584 -0.003 0.000 1.175 291 A CA 1.186 53.302 52.037 0.132 0.000 0.627 291 A CB -0.429 18.683 19.000 0.187 0.000 0.815 291 A HN 0.391 nan 8.150 nan 0.000 0.443 292 R N -0.628 119.827 120.500 -0.076 0.000 2.113 292 R HA -0.141 4.199 4.340 -0.000 0.000 0.231 292 R C 2.093 178.351 176.300 -0.071 0.000 1.129 292 R CA 1.897 57.948 56.100 -0.082 0.000 0.915 292 R CB -0.884 29.319 30.300 -0.162 0.000 0.837 292 R HN 0.312 nan 8.270 nan 0.000 0.430 293 V N 0.213 119.971 119.914 -0.261 0.000 2.250 293 V HA -0.313 3.807 4.120 -0.000 0.000 0.253 293 V C 2.323 178.332 176.094 -0.142 0.000 1.065 293 V CA 2.286 64.345 62.300 -0.400 0.000 1.039 293 V CB -1.108 30.392 31.823 -0.539 0.000 0.647 293 V HN 0.733 nan 8.190 nan 0.000 0.446 294 G N -1.259 107.501 108.800 -0.067 0.000 2.422 294 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 294 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 294 G C 1.722 176.605 174.900 -0.027 0.000 1.146 294 G CA 1.047 46.154 45.100 0.012 0.000 0.769 294 G HN 0.663 nan 8.290 nan 0.000 0.547 295 A N 1.180 123.907 122.820 -0.154 0.000 1.872 295 A HA 0.374 4.693 4.320 -0.000 0.000 0.214 295 A C 2.831 180.305 177.584 -0.184 0.000 1.187 295 A CA 2.025 53.823 52.037 -0.398 0.000 0.614 295 A CB -0.852 17.825 19.000 -0.539 0.000 0.826 295 A HN 0.747 nan 8.150 nan 0.000 0.442 296 A N 0.041 122.822 122.820 -0.065 0.000 1.892 296 A HA -0.224 4.095 4.320 -0.000 0.000 0.218 296 A C 2.268 179.831 177.584 -0.034 0.000 1.188 296 A CA 1.765 53.794 52.037 -0.014 0.000 0.631 296 A CB -0.517 18.503 19.000 0.032 0.000 0.822 296 A HN 0.559 nan 8.150 nan 0.000 0.447 297 R N -0.611 119.873 120.500 -0.026 0.000 2.073 297 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 297 R C 1.736 178.030 176.300 -0.010 0.000 1.134 297 R CA 1.413 57.505 56.100 -0.013 0.000 0.952 297 R CB -0.475 29.826 30.300 0.000 0.000 0.850 297 R HN 0.472 nan 8.270 nan 0.000 0.433 298 D N 0.402 120.797 120.400 -0.007 0.000 2.149 298 D HA -0.187 4.453 4.640 -0.000 0.000 0.198 298 D C 1.796 178.093 176.300 -0.005 0.000 0.990 298 D CA 1.255 55.263 54.000 0.014 0.000 0.839 298 D CB -0.025 40.809 40.800 0.058 0.000 0.948 298 D HN 0.204 nan 8.370 nan 0.000 0.460 299 M N -0.028 119.552 119.600 -0.034 0.000 2.200 299 M HA -0.049 4.430 4.480 -0.000 0.000 0.265 299 M C 1.950 178.237 176.300 -0.021 0.000 1.066 299 M CA 1.040 56.321 55.300 -0.032 0.000 1.127 299 M CB 0.198 32.772 32.600 -0.044 0.000 1.379 299 M HN -0.048 nan 8.290 nan 0.000 0.420 300 A N -0.534 122.272 122.820 -0.025 0.000 2.119 300 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 300 A C 2.011 179.586 177.584 -0.016 0.000 1.152 300 A CA 0.860 52.882 52.037 -0.025 0.000 0.708 300 A CB -0.451 18.527 19.000 -0.037 0.000 0.805 300 A HN 0.421 nan 8.150 nan 0.000 0.460 301 R N -0.454 120.042 120.500 -0.008 0.000 2.066 301 R HA -0.027 4.312 4.340 -0.000 0.000 0.232 301 R C 1.920 178.221 176.300 0.002 0.000 1.131 301 R CA 1.191 57.291 56.100 -0.001 0.000 0.955 301 R CB -0.216 30.088 30.300 0.008 0.000 0.851 301 R HN 0.434 nan 8.270 nan 0.000 0.432 302 A N 0.263 123.085 122.820 0.004 0.000 2.276 302 A HA 0.252 4.571 4.320 -0.000 0.000 0.212 302 A C 0.367 177.951 177.584 0.001 0.000 1.230 302 A CA 0.562 52.603 52.037 0.006 0.000 0.844 302 A CB -0.226 18.781 19.000 0.012 0.000 0.860 302 A HN 0.451 nan 8.150 nan 0.000 0.486 303 G N -0.992 107.805 108.800 -0.005 0.000 3.341 303 G HA2 0.072 4.032 3.960 -0.000 0.000 0.374 303 G HA3 0.072 4.032 3.960 -0.000 0.000 0.374 303 G C -0.687 174.209 174.900 -0.007 0.000 0.885 303 G CA 0.030 45.126 45.100 -0.007 0.000 0.740 303 G HN 1.067 nan 8.290 nan 0.000 0.390 304 V N 3.019 122.926 119.914 -0.012 0.000 2.851 304 V HA 0.625 4.745 4.120 -0.000 0.000 0.307 304 V C 0.728 176.814 176.094 -0.014 0.000 1.129 304 V CA -0.372 61.922 62.300 -0.010 0.000 0.932 304 V CB 2.225 34.042 31.823 -0.010 0.000 1.024 304 V HN 1.664 nan 8.190 nan 0.000 0.426 305 S N 4.910 120.604 115.700 -0.010 0.000 2.593 305 S HA 0.093 4.563 4.470 -0.000 0.000 0.300 305 S C 1.425 176.015 174.600 -0.017 0.000 1.267 305 S CA -0.454 57.738 58.200 -0.013 0.000 1.065 305 S CB 0.262 63.458 63.200 -0.007 0.000 0.807 305 S HN 0.546 nan 8.310 nan 0.000 0.499 306 I N 3.420 123.973 120.570 -0.028 0.000 2.151 306 I HA -0.113 4.057 4.170 -0.000 0.000 0.243 306 I C -0.640 175.460 176.117 -0.028 0.000 1.080 306 I CA 1.321 62.595 61.300 -0.043 0.000 1.339 306 I CB -2.642 35.322 38.000 -0.060 0.000 1.039 306 I HN 0.477 nan 8.210 nan 0.000 0.409 307 P HA -0.134 nan 4.420 nan 0.000 0.225 307 P C 1.530 178.842 177.300 0.021 0.000 1.148 307 P CA 1.139 64.241 63.100 0.004 0.000 0.779 307 P CB -0.034 31.667 31.700 0.001 0.000 0.780 308 E N -0.125 120.083 120.200 0.013 0.000 2.028 308 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 308 E C 1.935 178.559 176.600 0.040 0.000 0.988 308 E CA 0.819 57.231 56.400 0.020 0.000 0.799 308 E CB -0.505 29.200 29.700 0.008 0.000 0.755 308 E HN 0.108 nan 8.360 nan 0.000 0.447 309 I N 0.833 121.423 120.570 0.033 0.000 2.145 309 I HA -0.376 3.794 4.170 -0.000 0.000 0.244 309 I C 2.555 178.778 176.117 0.177 0.000 1.075 309 I CA 1.364 62.704 61.300 0.065 0.000 1.332 309 I CB -0.150 37.845 38.000 -0.008 0.000 1.033 309 I HN 0.303 nan 8.210 nan 0.000 0.410 310 M N -0.432 119.251 119.600 0.138 0.000 2.202 310 M HA -0.243 4.236 4.480 -0.000 0.000 0.262 310 M C 2.249 178.702 176.300 0.257 0.000 1.063 310 M CA 1.567 57.017 55.300 0.251 0.000 1.097 310 M CB -0.584 32.087 32.600 0.119 0.000 1.382 310 M HN 0.412 nan 8.290 nan 0.000 0.413 311 Q N 0.739 120.620 119.800 0.135 0.000 2.331 311 Q HA -0.011 4.329 4.340 -0.000 0.000 0.203 311 Q C 1.749 177.775 176.000 0.042 0.000 0.944 311 Q CA 1.446 57.291 55.803 0.070 0.000 0.892 311 Q CB -0.143 28.618 28.738 0.038 0.000 0.983 311 Q HN 0.450 nan 8.270 nan 0.000 0.482 312 A N 0.676 123.541 122.820 0.075 0.000 1.930 312 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 312 A C 1.933 179.489 177.584 -0.046 0.000 1.175 312 A CA 1.412 53.465 52.037 0.026 0.000 0.627 312 A CB -0.590 18.439 19.000 0.047 0.000 0.815 312 A HN 0.499 nan 8.150 nan 0.000 0.443 313 G N -2.155 106.595 108.800 -0.084 0.000 3.774 313 G HA2 0.423 4.383 3.960 -0.000 0.000 0.287 313 G HA3 0.423 4.383 3.960 -0.000 0.000 0.287 313 G C 0.898 175.433 174.900 -0.608 0.000 1.030 313 G CA 0.432 45.243 45.100 -0.482 0.000 0.824 313 G HN 1.455 nan 8.290 nan 0.000 0.518 314 G N -0.099 108.547 108.800 -0.256 0.000 2.283 314 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.280 314 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.280 314 G C 0.420 175.214 174.900 -0.176 0.000 1.029 314 G CA -0.124 44.864 45.100 -0.187 0.000 0.840 314 G HN 0.330 nan 8.290 nan 0.000 0.505 315 W N 0.037 121.319 121.300 -0.031 0.000 2.218 315 W HA 0.509 5.169 4.660 -0.000 0.000 0.326 315 W C 0.697 177.197 176.519 -0.032 0.000 1.276 315 W CA 0.824 58.149 57.345 -0.035 0.000 1.210 315 W CB 1.092 30.523 29.460 -0.047 0.000 1.143 315 W HN 0.405 nan 8.180 nan 0.000 0.563 316 T N 1.014 115.691 114.554 0.204 0.000 3.446 316 T HA 0.137 4.486 4.350 -0.000 0.000 0.289 316 T C -0.641 174.109 174.700 0.084 0.000 1.203 316 T CA -0.848 61.318 62.100 0.110 0.000 1.645 316 T CB -0.479 68.427 68.868 0.062 0.000 0.841 316 T HN 0.405 nan 8.240 nan 0.000 0.617 317 N N -0.320 118.423 118.700 0.071 0.000 3.823 317 N HA -0.058 4.682 4.740 -0.000 0.000 0.116 317 N C 0.378 175.863 175.510 -0.043 0.000 1.023 317 N CA -0.389 52.676 53.050 0.025 0.000 2.421 317 N CB -1.325 37.193 38.487 0.052 0.000 1.535 317 N HN 0.233 nan 8.380 nan 0.000 0.759 318 V N -0.638 119.228 119.914 -0.080 0.000 2.764 318 V HA -0.332 3.788 4.120 -0.000 0.000 0.261 318 V C 2.062 178.023 176.094 -0.222 0.000 1.108 318 V CA 1.817 64.013 62.300 -0.173 0.000 1.129 318 V CB -0.793 30.947 31.823 -0.140 0.000 0.701 318 V HN 0.532 nan 8.190 nan 0.000 0.495 319 N N 1.069 119.673 118.700 -0.160 0.000 2.139 319 N HA -0.253 4.487 4.740 -0.000 0.000 0.199 319 N C 1.675 177.027 175.510 -0.264 0.000 1.003 319 N CA 2.204 55.154 53.050 -0.167 0.000 0.892 319 N CB -0.300 38.121 38.487 -0.110 0.000 1.039 319 N HN 0.447 nan 8.380 nan 0.000 0.461 320 I N 0.817 121.180 120.570 -0.345 0.000 2.270 320 I HA -0.089 4.081 4.170 -0.000 0.000 0.239 320 I C 2.673 178.221 176.117 -0.947 0.000 1.080 320 I CA 0.561 61.538 61.300 -0.537 0.000 1.383 320 I CB -1.537 36.258 38.000 -0.341 0.000 1.097 320 I HN -0.017 nan 8.210 nan 0.000 0.420 321 V N 1.145 120.432 119.914 -1.044 0.000 2.392 321 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 321 V C 2.581 178.314 176.094 -0.602 0.000 1.059 321 V CA 2.084 63.739 62.300 -1.074 0.000 1.051 321 V CB -0.454 30.690 31.823 -1.131 0.000 0.658 321 V HN 0.330 nan 8.190 nan 0.000 0.455 322 M N 1.449 120.779 119.600 -0.450 0.000 2.082 322 M HA -0.223 4.257 4.480 -0.000 0.000 0.258 322 M C 1.813 177.965 176.300 -0.247 0.000 1.069 322 M CA 2.702 57.834 55.300 -0.281 0.000 1.102 322 M CB -1.213 31.254 32.600 -0.222 0.000 1.336 322 M HN 0.537 nan 8.290 nan 0.000 0.404 323 N N -1.544 116.961 118.700 -0.326 0.000 2.289 323 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 323 N C 1.186 176.639 175.510 -0.094 0.000 1.016 323 N CA 1.200 54.111 53.050 -0.231 0.000 0.872 323 N CB -0.175 38.149 38.487 -0.271 0.000 0.973 323 N HN 0.427 nan 8.380 nan 0.000 0.433 324 Y N 0.334 120.532 120.300 -0.170 0.000 2.286 324 Y HA 0.109 4.658 4.550 -0.001 0.000 0.293 324 Y C 1.784 177.612 175.900 -0.120 0.000 1.124 324 Y CA 0.206 58.218 58.100 -0.146 0.000 1.178 324 Y CB -0.441 37.912 38.460 -0.178 0.000 1.010 324 Y HN 0.143 nan 8.280 nan 0.000 0.536 325 I N -1.666 118.904 120.570 0.001 0.000 3.914 325 I HA 0.265 4.435 4.170 -0.000 0.000 0.333 325 I C 1.562 177.658 176.117 -0.036 0.000 1.449 325 I CA 0.225 61.511 61.300 -0.024 0.000 1.135 325 I CB -0.252 37.717 38.000 -0.052 0.000 1.073 325 I HN 0.026 nan 8.210 nan 0.000 0.401 326 R N 2.750 123.228 120.500 -0.036 0.000 2.083 326 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 326 R C 1.406 177.691 176.300 -0.026 0.000 1.137 326 R CA 2.373 58.449 56.100 -0.040 0.000 0.951 326 R CB -0.111 30.164 30.300 -0.041 0.000 0.851 326 R HN 0.665 nan 8.270 nan 0.000 0.434 327 N N 0.112 118.803 118.700 -0.015 0.000 2.362 327 N HA 0.012 4.752 4.740 -0.000 0.000 0.204 327 N C -0.192 175.314 175.510 -0.007 0.000 1.166 327 N CA 0.188 53.232 53.050 -0.010 0.000 0.831 327 N CB -0.022 38.462 38.487 -0.004 0.000 1.008 327 N HN 0.102 nan 8.380 nan 0.000 0.472 328 L N 0.337 121.554 121.223 -0.011 0.000 2.417 328 L HA 0.140 4.480 4.340 -0.000 0.000 0.268 328 L C 0.789 177.652 176.870 -0.011 0.000 1.158 328 L CA -0.169 54.666 54.840 -0.009 0.000 0.819 328 L CB 0.801 42.852 42.059 -0.013 0.000 1.112 328 L HN 0.177 nan 8.230 nan 0.000 0.458 329 D N 0.399 120.795 120.400 -0.007 0.000 2.269 329 D HA -0.114 4.525 4.640 -0.000 0.000 0.208 329 D C 1.791 178.084 176.300 -0.011 0.000 0.963 329 D CA 1.378 55.373 54.000 -0.008 0.000 0.864 329 D CB 0.363 41.160 40.800 -0.004 0.000 0.936 329 D HN 0.660 nan 8.370 nan 0.000 0.505 330 S N 0.354 116.046 115.700 -0.012 0.000 2.522 330 S HA -0.038 4.432 4.470 -0.000 0.000 0.227 330 S C 1.429 176.016 174.600 -0.021 0.000 0.986 330 S CA 0.516 58.707 58.200 -0.015 0.000 0.929 330 S CB 0.239 63.430 63.200 -0.014 0.000 0.769 330 S HN 0.049 nan 8.310 nan 0.000 0.529 331 E N 1.557 121.743 120.200 -0.024 0.000 2.526 331 E HA 0.100 4.450 4.350 -0.000 0.000 0.208 331 E C 1.405 177.988 176.600 -0.028 0.000 0.997 331 E CA 0.648 57.030 56.400 -0.031 0.000 0.961 331 E CB 0.136 29.813 29.700 -0.038 0.000 1.030 331 E HN 0.810 nan 8.360 nan 0.000 0.483 332 T N -1.556 112.985 114.554 -0.022 0.000 3.051 332 T HA 0.165 4.515 4.350 -0.000 0.000 0.269 332 T C 1.151 175.839 174.700 -0.021 0.000 1.127 332 T CA 0.598 62.686 62.100 -0.020 0.000 1.107 332 T CB 0.009 68.868 68.868 -0.015 0.000 0.898 332 T HN 0.248 nan 8.240 nan 0.000 0.517 333 G N 0.111 108.898 108.800 -0.022 0.000 2.603 333 G HA2 0.244 4.204 3.960 -0.000 0.000 0.686 333 G HA3 0.244 4.204 3.960 -0.000 0.000 0.686 333 G C 0.648 175.537 174.900 -0.018 0.000 1.286 333 G CA -0.359 44.728 45.100 -0.022 0.000 0.871 333 G HN 0.764 nan 8.290 nan 0.000 0.568 334 A N -0.665 122.145 122.820 -0.018 0.000 1.898 334 A HA 0.113 4.432 4.320 -0.000 0.000 0.216 334 A C 2.623 180.200 177.584 -0.013 0.000 1.181 334 A CA 2.882 54.910 52.037 -0.015 0.000 0.620 334 A CB -0.382 18.609 19.000 -0.015 0.000 0.819 334 A HN 0.841 nan 8.150 nan 0.000 0.442 335 M N -0.356 119.236 119.600 -0.014 0.000 2.117 335 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 335 M C 2.214 178.508 176.300 -0.011 0.000 1.065 335 M CA 1.250 56.543 55.300 -0.012 0.000 1.114 335 M CB -1.430 31.163 32.600 -0.012 0.000 1.361 335 M HN 0.229 nan 8.290 nan 0.000 0.408 336 V N -0.369 119.538 119.914 -0.011 0.000 2.343 336 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 336 V C 2.555 178.643 176.094 -0.009 0.000 1.051 336 V CA 1.884 64.178 62.300 -0.010 0.000 1.036 336 V CB -0.728 31.088 31.823 -0.011 0.000 0.654 336 V HN 0.427 nan 8.190 nan 0.000 0.451 337 R N -0.507 119.987 120.500 -0.010 0.000 2.082 337 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 337 R C 2.265 178.560 176.300 -0.008 0.000 1.136 337 R CA 1.919 58.013 56.100 -0.009 0.000 0.935 337 R CB -0.496 29.798 30.300 -0.010 0.000 0.842 337 R HN 0.336 nan 8.270 nan 0.000 0.430 338 L N 0.703 121.921 121.223 -0.008 0.000 2.051 338 L HA -0.243 4.097 4.340 -0.000 0.000 0.214 338 L C 2.312 179.178 176.870 -0.007 0.000 1.076 338 L CA 1.701 56.536 54.840 -0.008 0.000 0.758 338 L CB -0.513 41.541 42.059 -0.008 0.000 0.890 338 L HN 0.289 nan 8.230 nan 0.000 0.433 339 L N -1.161 120.058 121.223 -0.007 0.000 2.141 339 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 339 L C 1.710 178.577 176.870 -0.005 0.000 1.094 339 L CA 0.915 55.752 54.840 -0.006 0.000 0.763 339 L CB -0.313 41.742 42.059 -0.007 0.000 0.908 339 L HN 0.298 nan 8.230 nan 0.000 0.437 340 E N 0.534 120.730 120.200 -0.005 0.000 2.365 340 E HA -0.001 4.349 4.350 -0.000 0.000 0.188 340 E C -0.187 176.410 176.600 -0.004 0.000 1.102 340 E CA 0.177 56.574 56.400 -0.005 0.000 0.927 340 E CB -0.315 29.382 29.700 -0.005 0.000 1.073 340 E HN 0.534 nan 8.360 nan 0.000 0.467 341 D N 0.000 120.397 120.400 -0.005 0.000 6.856 341 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 341 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 341 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683