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 1q3v_1_B 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 0.000 174.623 174.600 0.038 0.000 1.055 20 S CA 0.000 58.223 58.200 0.038 0.000 1.107 20 S CB 0.000 63.217 63.200 0.029 0.000 0.593 21 D N 0.328 120.746 120.400 0.031 0.000 2.414 21 D HA 0.268 4.907 4.640 -0.000 0.000 0.237 21 D C 1.664 177.983 176.300 0.032 0.000 0.975 21 D CA 1.098 55.116 54.000 0.029 0.000 0.917 21 D CB -0.010 40.804 40.800 0.024 0.000 1.061 21 D HN 0.555 nan 8.370 nan 0.000 0.480 22 E N 0.223 120.442 120.200 0.032 0.000 2.051 22 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 22 E C 2.272 178.898 176.600 0.043 0.000 0.991 22 E CA 0.850 57.271 56.400 0.035 0.000 0.799 22 E CB 0.068 29.787 29.700 0.031 0.000 0.748 22 E HN 0.058 nan 8.360 nan 0.000 0.449 23 V N 1.483 121.426 119.914 0.048 0.000 2.317 23 V HA -0.327 3.793 4.120 -0.000 0.000 0.251 23 V C 2.265 178.392 176.094 0.055 0.000 1.065 23 V CA 2.050 64.389 62.300 0.066 0.000 1.049 23 V CB -0.603 31.279 31.823 0.098 0.000 0.651 23 V HN 0.211 nan 8.190 nan 0.000 0.450 24 R N -0.339 120.188 120.500 0.045 0.000 2.120 24 R HA -0.169 4.170 4.340 -0.000 0.000 0.234 24 R C 2.410 178.732 176.300 0.036 0.000 1.123 24 R CA 1.604 57.721 56.100 0.029 0.000 0.975 24 R CB -0.259 30.057 30.300 0.027 0.000 0.866 24 R HN 0.560 nan 8.270 nan 0.000 0.446 25 K N 0.658 121.084 120.400 0.044 0.000 1.980 25 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 25 K C 1.585 178.225 176.600 0.067 0.000 1.043 25 K CA 1.591 57.909 56.287 0.052 0.000 0.938 25 K CB -0.026 32.502 32.500 0.047 0.000 0.724 25 K HN -0.004 nan 8.250 nan 0.000 0.438 26 N N 1.409 120.148 118.700 0.065 0.000 2.096 26 N HA -0.215 4.525 4.740 -0.000 0.000 0.195 26 N C 1.571 177.135 175.510 0.090 0.000 1.017 26 N CA 1.024 54.120 53.050 0.076 0.000 0.870 26 N CB -0.380 38.148 38.487 0.068 0.000 1.024 26 N HN 0.172 nan 8.380 nan 0.000 0.434 27 L N 0.094 121.361 121.223 0.073 0.000 2.093 27 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 27 L C 1.830 178.784 176.870 0.140 0.000 1.085 27 L CA 1.393 56.277 54.840 0.074 0.000 0.755 27 L CB -0.677 41.381 42.059 -0.002 0.000 0.904 27 L HN 0.217 nan 8.230 nan 0.000 0.435 28 M N -0.503 119.169 119.600 0.119 0.000 2.099 28 M HA -0.163 4.316 4.480 -0.000 0.000 0.262 28 M C 1.897 178.317 176.300 0.200 0.000 1.067 28 M CA 1.383 56.778 55.300 0.158 0.000 1.124 28 M CB -1.204 31.457 32.600 0.101 0.000 1.353 28 M HN 0.177 nan 8.290 nan 0.000 0.410 29 D N -0.145 120.343 120.400 0.148 0.000 2.123 29 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 29 D C 2.036 178.440 176.300 0.172 0.000 0.992 29 D CA 1.023 55.105 54.000 0.136 0.000 0.833 29 D CB -0.245 40.620 40.800 0.109 0.000 0.954 29 D HN 0.232 nan 8.370 nan 0.000 0.455 30 M N -0.342 119.382 119.600 0.207 0.000 2.082 30 M HA -0.185 4.295 4.480 -0.000 0.000 0.258 30 M C 2.169 178.664 176.300 0.325 0.000 1.069 30 M CA 1.141 56.599 55.300 0.263 0.000 1.102 30 M CB -0.623 32.111 32.600 0.223 0.000 1.336 30 M HN 0.034 nan 8.290 nan 0.000 0.404 31 F N 0.497 120.570 119.950 0.204 0.000 2.146 31 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 31 F C 2.491 178.270 175.800 -0.035 0.000 1.096 31 F CA 1.710 59.783 58.000 0.121 0.000 1.275 31 F CB -0.509 38.573 39.000 0.137 0.000 1.008 31 F HN 0.084 nan 8.300 nan 0.000 0.480 32 R N 0.585 121.115 120.500 0.050 0.000 2.148 32 R HA -0.209 4.131 4.340 -0.000 0.000 0.230 32 R C 0.834 177.033 176.300 -0.169 0.000 1.120 32 R CA 2.366 58.432 56.100 -0.056 0.000 0.902 32 R CB -0.760 29.571 30.300 0.053 0.000 0.839 32 R HN 0.213 nan 8.270 nan 0.000 0.431 33 D N 0.584 120.950 120.400 -0.056 0.000 2.676 33 D HA -0.016 4.624 4.640 -0.000 0.000 0.239 33 D C 0.899 177.181 176.300 -0.030 0.000 1.213 33 D CA 0.105 54.076 54.000 -0.048 0.000 0.835 33 D CB 0.032 40.845 40.800 0.022 0.000 1.009 33 D HN 0.459 nan 8.370 nan 0.000 0.479 34 R N 0.169 120.532 120.500 -0.228 0.000 2.316 34 R HA -0.193 4.147 4.340 -0.000 0.000 0.232 34 R C 1.478 177.637 176.300 -0.235 0.000 1.137 34 R CA 0.958 56.841 56.100 -0.361 0.000 1.012 34 R CB -0.157 29.379 30.300 -1.274 0.000 0.859 34 R HN -0.028 nan 8.270 nan 0.000 0.474 35 Q N 0.790 120.484 119.800 -0.177 0.000 2.451 35 Q HA 0.173 4.513 4.340 -0.000 0.000 0.206 35 Q C 1.623 177.609 176.000 -0.024 0.000 0.947 35 Q CA 0.995 56.730 55.803 -0.113 0.000 0.937 35 Q CB 0.207 28.865 28.738 -0.133 0.000 1.025 35 Q HN 0.521 nan 8.270 nan 0.000 0.511 36 A N -0.892 121.935 122.820 0.011 0.000 2.235 36 A HA 0.165 4.484 4.320 -0.000 0.000 0.208 36 A C -0.142 177.232 177.584 -0.350 0.000 1.172 36 A CA 0.264 52.204 52.037 -0.162 0.000 0.786 36 A CB -0.121 18.741 19.000 -0.231 0.000 0.804 36 A HN 0.257 nan 8.150 nan 0.000 0.479 37 F N -1.917 118.071 119.950 0.064 0.000 2.613 37 F HA 0.534 5.061 4.527 -0.000 0.000 0.342 37 F C 0.892 176.763 175.800 0.119 0.000 1.066 37 F CA -0.873 57.208 58.000 0.135 0.000 1.002 37 F CB 1.058 40.228 39.000 0.283 0.000 1.319 37 F HN -0.131 nan 8.300 nan 0.000 0.495 38 S N 0.279 116.196 115.700 0.363 0.000 2.576 38 S HA 0.044 4.514 4.470 -0.000 0.000 0.276 38 S C 1.183 175.926 174.600 0.238 0.000 1.339 38 S CA -0.233 58.116 58.200 0.248 0.000 1.039 38 S CB 0.727 64.080 63.200 0.255 0.000 0.902 38 S HN 0.797 nan 8.310 nan 0.000 0.516 39 E N 2.755 123.007 120.200 0.086 0.000 2.038 39 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 39 E C 1.283 177.893 176.600 0.018 0.000 1.000 39 E CA 1.940 58.327 56.400 -0.020 0.000 0.803 39 E CB -0.415 29.151 29.700 -0.223 0.000 0.750 39 E HN 0.947 nan 8.360 nan 0.000 0.448 40 H N -0.324 118.826 119.070 0.134 0.000 2.457 40 H HA -0.058 4.498 4.556 -0.000 0.000 0.297 40 H C 2.165 177.559 175.328 0.110 0.000 1.092 40 H CA 1.700 57.812 56.048 0.107 0.000 1.309 40 H CB -0.276 29.532 29.762 0.077 0.000 1.382 40 H HN 0.167 nan 8.280 nan 0.000 0.535 41 T N -0.336 114.371 114.554 0.255 0.000 2.708 41 T HA -0.197 4.152 4.350 -0.000 0.000 0.266 41 T C 1.495 176.241 174.700 0.076 0.000 1.037 41 T CA 1.375 63.575 62.100 0.166 0.000 1.146 41 T CB -0.375 68.631 68.868 0.229 0.000 0.865 41 T HN 0.422 nan 8.240 nan 0.000 0.435 42 W N 1.978 123.299 121.300 0.035 0.000 2.355 42 W HA 0.017 4.677 4.660 -0.000 0.000 0.309 42 W C 2.548 179.083 176.519 0.026 0.000 1.206 42 W CA 1.026 58.378 57.345 0.011 0.000 1.284 42 W CB -0.337 29.129 29.460 0.010 0.000 1.145 42 W HN 0.161 nan 8.180 nan 0.000 0.502 43 K N -0.447 120.085 120.400 0.220 0.000 2.034 43 K HA -0.269 4.050 4.320 -0.000 0.000 0.214 43 K C 1.879 178.522 176.600 0.070 0.000 1.051 43 K CA 2.006 58.377 56.287 0.140 0.000 0.931 43 K CB -0.450 32.125 32.500 0.124 0.000 0.715 43 K HN -0.001 nan 8.250 nan 0.000 0.446 44 M N 1.048 120.675 119.600 0.045 0.000 2.296 44 M HA -0.090 4.390 4.480 -0.000 0.000 0.265 44 M C 2.161 178.413 176.300 -0.079 0.000 1.064 44 M CA 0.944 56.234 55.300 -0.017 0.000 1.109 44 M CB -0.811 31.777 32.600 -0.019 0.000 1.396 44 M HN 0.334 nan 8.290 nan 0.000 0.430 45 L N 0.226 121.368 121.223 -0.134 0.000 1.976 45 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 45 L C 2.216 179.014 176.870 -0.120 0.000 1.071 45 L CA 1.405 56.119 54.840 -0.210 0.000 0.746 45 L CB -0.347 41.429 42.059 -0.472 0.000 0.890 45 L HN 0.202 nan 8.230 nan 0.000 0.432 46 L N -0.629 120.536 121.223 -0.097 0.000 1.990 46 L HA -0.287 4.052 4.340 -0.000 0.000 0.213 46 L C 2.834 179.722 176.870 0.030 0.000 1.072 46 L CA 1.660 56.495 54.840 -0.008 0.000 0.755 46 L CB -1.119 40.973 42.059 0.055 0.000 0.889 46 L HN 0.364 nan 8.230 nan 0.000 0.432 47 S N -0.195 115.524 115.700 0.030 0.000 2.372 47 S HA -0.195 4.275 4.470 -0.000 0.000 0.227 47 S C 1.954 176.604 174.600 0.082 0.000 1.044 47 S CA 1.811 60.042 58.200 0.052 0.000 1.050 47 S CB -0.281 62.940 63.200 0.035 0.000 0.901 47 S HN 0.205 nan 8.310 nan 0.000 0.447 48 V N 0.783 120.716 119.914 0.031 0.000 2.307 48 V HA -0.178 3.941 4.120 -0.000 0.000 0.245 48 V C 2.649 178.895 176.094 0.254 0.000 1.045 48 V CA 1.819 64.178 62.300 0.098 0.000 1.024 48 V CB -1.035 30.750 31.823 -0.064 0.000 0.651 48 V HN 0.677 nan 8.190 nan 0.000 0.449 49 C N -0.271 119.149 119.300 0.200 0.000 2.419 49 C HA -0.110 4.350 4.460 -0.000 0.000 0.283 49 C C 2.856 177.969 174.990 0.205 0.000 1.373 49 C CA 0.782 59.986 59.018 0.309 0.000 1.781 49 C CB -1.328 26.572 27.740 0.266 0.000 1.886 49 C HN 0.494 nan 8.230 nan 0.000 0.520 50 R N 0.083 120.663 120.500 0.134 0.000 2.062 50 R HA -0.094 4.246 4.340 -0.000 0.000 0.226 50 R C 2.549 178.940 176.300 0.151 0.000 1.125 50 R CA 1.488 57.634 56.100 0.077 0.000 0.966 50 R CB -0.652 29.685 30.300 0.062 0.000 0.861 50 R HN 0.455 nan 8.270 nan 0.000 0.433 51 S N 0.546 116.398 115.700 0.254 0.000 2.383 51 S HA -0.187 4.283 4.470 -0.000 0.000 0.229 51 S C 1.540 176.352 174.600 0.354 0.000 1.030 51 S CA 1.093 59.499 58.200 0.344 0.000 1.002 51 S CB -0.246 63.248 63.200 0.489 0.000 0.829 51 S HN 0.559 nan 8.310 nan 0.000 0.467 52 W N 1.773 123.120 121.300 0.078 0.000 2.380 52 W HA -0.145 4.515 4.660 -0.000 0.000 0.317 52 W C 2.384 178.922 176.519 0.032 0.000 1.196 52 W CA 1.174 58.421 57.345 -0.163 0.000 1.307 52 W CB -0.888 28.553 29.460 -0.031 0.000 1.157 52 W HN 0.419 nan 8.180 nan 0.000 0.483 53 A N 1.544 124.363 122.820 -0.000 0.000 1.903 53 A HA -0.253 4.066 4.320 -0.000 0.000 0.219 53 A C 2.156 179.626 177.584 -0.190 0.000 1.191 53 A CA 3.336 55.219 52.037 -0.256 0.000 0.638 53 A CB -1.570 17.209 19.000 -0.368 0.000 0.823 53 A HN 0.487 nan 8.150 nan 0.000 0.451 54 A N -1.397 121.388 122.820 -0.058 0.000 1.852 54 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 54 A C 2.070 179.639 177.584 -0.025 0.000 1.215 54 A CA 1.960 53.986 52.037 -0.019 0.000 0.641 54 A CB -1.384 17.664 19.000 0.079 0.000 0.838 54 A HN 1.003 nan 8.150 nan 0.000 0.450 55 W N -0.139 121.069 121.300 -0.154 0.000 2.342 55 W HA -0.248 4.412 4.660 -0.000 0.000 0.297 55 W C 2.382 178.704 176.519 -0.328 0.000 1.213 55 W CA 1.775 58.987 57.345 -0.222 0.000 1.251 55 W CB -0.614 28.762 29.460 -0.140 0.000 1.136 55 W HN 0.405 nan 8.180 nan 0.000 0.526 56 C N 0.679 119.887 119.300 -0.153 0.000 2.413 56 C HA -0.200 4.259 4.460 -0.000 0.000 0.276 56 C C 2.844 177.581 174.990 -0.423 0.000 1.236 56 C CA 1.817 60.582 59.018 -0.422 0.000 1.735 56 C CB -1.282 26.109 27.740 -0.583 0.000 2.031 56 C HN 0.406 nan 8.230 nan 0.000 0.474 57 K N 0.071 120.283 120.400 -0.314 0.000 1.984 57 K HA -0.156 4.163 4.320 -0.000 0.000 0.209 57 K C 1.842 178.270 176.600 -0.286 0.000 1.046 57 K CA 1.380 57.516 56.287 -0.252 0.000 0.934 57 K CB -0.508 31.876 32.500 -0.194 0.000 0.717 57 K HN 0.360 nan 8.250 nan 0.000 0.438 58 L N 1.574 122.611 121.223 -0.309 0.000 2.450 58 L HA -0.141 4.199 4.340 -0.000 0.000 0.225 58 L C 0.694 177.311 176.870 -0.421 0.000 1.145 58 L CA 1.704 56.355 54.840 -0.315 0.000 0.801 58 L CB -0.266 41.619 42.059 -0.290 0.000 0.924 58 L HN 0.235 nan 8.230 nan 0.000 0.447 59 N N 0.053 118.401 118.700 -0.586 0.000 2.177 59 N HA 0.030 4.770 4.740 -0.000 0.000 0.218 59 N C -0.111 175.147 175.510 -0.420 0.000 1.182 59 N CA 0.336 53.009 53.050 -0.628 0.000 0.882 59 N CB 0.041 37.823 38.487 -1.175 0.000 1.052 59 N HN 0.461 nan 8.380 nan 0.000 0.519 60 N N 1.145 119.654 118.700 -0.319 0.000 2.727 60 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 60 N C -1.087 174.322 175.510 -0.169 0.000 1.048 60 N CA 0.441 53.369 53.050 -0.202 0.000 0.714 60 N CB -0.362 38.035 38.487 -0.150 0.000 0.959 60 N HN 0.287 nan 8.380 nan 0.000 0.544 61 R N 0.732 121.110 120.500 -0.204 0.000 2.670 61 R HA 0.342 4.682 4.340 -0.000 0.000 0.289 61 R C -0.121 176.145 176.300 -0.056 0.000 0.965 61 R CA -0.806 55.229 56.100 -0.107 0.000 0.899 61 R CB 1.735 31.981 30.300 -0.091 0.000 1.173 61 R HN 0.120 nan 8.270 nan 0.000 0.456 62 K N 1.524 121.942 120.400 0.030 0.000 2.344 62 K HA -0.023 4.297 4.320 -0.000 0.000 0.260 62 K C 0.196 176.894 176.600 0.162 0.000 0.988 62 K CA 0.147 56.498 56.287 0.105 0.000 0.909 62 K CB 0.464 33.023 32.500 0.097 0.000 0.968 62 K HN 0.756 nan 8.250 nan 0.000 0.505 63 W N 3.353 124.688 121.300 0.059 0.000 2.714 63 W HA 0.294 4.954 4.660 -0.000 0.000 0.353 63 W C -1.301 175.570 176.519 0.587 0.000 0.999 63 W CA -0.407 57.027 57.345 0.149 0.000 1.629 63 W CB -0.021 29.393 29.460 -0.076 0.000 1.106 63 W HN 0.346 nan 8.180 nan 0.000 0.545 64 F N 2.663 122.343 119.950 -0.450 0.000 2.656 64 F HA 0.381 4.908 4.527 -0.000 0.000 0.317 64 F C -2.766 172.857 175.800 -0.295 0.000 1.016 64 F CA -1.157 56.505 58.000 -0.563 0.000 1.097 64 F CB 0.386 38.571 39.000 -1.358 0.000 1.360 64 F HN -0.316 nan 8.300 nan 0.000 0.593 65 P HA 0.413 nan 4.420 nan 0.000 0.271 65 P C -1.016 176.237 177.300 -0.078 0.000 1.216 65 P CA -0.225 62.495 63.100 -0.633 0.000 0.771 65 P CB 0.977 32.421 31.700 -0.426 0.000 0.864 66 A N 2.980 125.917 122.820 0.196 0.000 2.404 66 A HA 0.134 4.453 4.320 -0.000 0.000 0.273 66 A C 0.233 177.873 177.584 0.093 0.000 1.144 66 A CA -0.346 51.856 52.037 0.275 0.000 0.806 66 A CB -0.215 18.884 19.000 0.165 0.000 1.080 66 A HN 0.547 nan 8.150 nan 0.000 0.509 67 E N 4.025 124.318 120.200 0.154 0.000 2.289 67 E HA 0.144 4.493 4.350 -0.000 0.000 0.278 67 E C -1.735 174.913 176.600 0.081 0.000 1.032 67 E CA -1.716 54.732 56.400 0.080 0.000 0.854 67 E CB 0.655 30.408 29.700 0.088 0.000 1.046 67 E HN 0.430 nan 8.360 nan 0.000 0.409 68 P HA -0.316 nan 4.420 nan 0.000 0.218 68 P C 1.035 178.367 177.300 0.053 0.000 1.132 68 P CA 1.479 64.581 63.100 0.003 0.000 0.968 68 P CB 0.208 31.904 31.700 -0.007 0.000 0.783 69 E N -0.674 119.572 120.200 0.076 0.000 2.114 69 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 69 E C 1.731 178.439 176.600 0.181 0.000 1.008 69 E CA 1.359 57.822 56.400 0.106 0.000 0.810 69 E CB -1.066 28.692 29.700 0.097 0.000 0.739 69 E HN 0.411 nan 8.360 nan 0.000 0.456 70 D N 0.346 120.897 120.400 0.252 0.000 2.084 70 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 70 D C 2.199 178.763 176.300 0.441 0.000 0.990 70 D CA 0.832 55.096 54.000 0.439 0.000 0.826 70 D CB -0.307 40.803 40.800 0.517 0.000 0.971 70 D HN 0.026 nan 8.370 nan 0.000 0.453 71 V N 1.227 121.323 119.914 0.302 0.000 2.453 71 V HA -0.249 3.871 4.120 -0.000 0.000 0.252 71 V C 2.552 178.678 176.094 0.053 0.000 1.068 71 V CA 1.626 63.960 62.300 0.056 0.000 1.070 71 V CB -0.475 31.260 31.823 -0.147 0.000 0.664 71 V HN 0.145 nan 8.190 nan 0.000 0.461 72 R N -0.155 120.385 120.500 0.067 0.000 2.062 72 R HA -0.140 4.200 4.340 -0.000 0.000 0.229 72 R C 2.124 178.460 176.300 0.060 0.000 1.128 72 R CA 1.691 57.810 56.100 0.033 0.000 0.960 72 R CB -0.321 30.001 30.300 0.038 0.000 0.855 72 R HN 0.479 nan 8.270 nan 0.000 0.432 73 D N -0.323 120.167 120.400 0.150 0.000 2.149 73 D HA -0.213 4.426 4.640 -0.000 0.000 0.198 73 D C 1.578 177.964 176.300 0.144 0.000 0.990 73 D CA 1.125 55.258 54.000 0.221 0.000 0.839 73 D CB -0.234 40.812 40.800 0.409 0.000 0.948 73 D HN 0.268 nan 8.370 nan 0.000 0.460 74 Y N 1.744 121.881 120.300 -0.271 0.000 2.109 74 Y HA -0.126 4.424 4.550 -0.000 0.000 0.285 74 Y C 2.283 178.031 175.900 -0.253 0.000 1.131 74 Y CA 1.172 58.878 58.100 -0.656 0.000 1.121 74 Y CB -0.715 37.365 38.460 -0.634 0.000 0.987 74 Y HN -0.124 nan 8.280 nan 0.000 0.495 75 L N -0.301 120.693 121.223 -0.381 0.000 2.079 75 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 75 L C 2.589 179.281 176.870 -0.296 0.000 1.081 75 L CA 1.352 55.925 54.840 -0.446 0.000 0.752 75 L CB -0.770 41.138 42.059 -0.251 0.000 0.896 75 L HN 0.300 nan 8.230 nan 0.000 0.433 76 L N -1.300 119.841 121.223 -0.136 0.000 2.201 76 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 76 L C 2.652 179.509 176.870 -0.022 0.000 1.105 76 L CA 0.941 55.748 54.840 -0.055 0.000 0.775 76 L CB -0.413 41.660 42.059 0.023 0.000 0.913 76 L HN 0.296 nan 8.230 nan 0.000 0.440 77 Y N 0.536 120.748 120.300 -0.147 0.000 2.200 77 Y HA -0.205 4.345 4.550 -0.000 0.000 0.290 77 Y C 2.143 177.947 175.900 -0.160 0.000 1.137 77 Y CA 1.355 59.409 58.100 -0.076 0.000 1.163 77 Y CB -0.393 38.050 38.460 -0.027 0.000 0.988 77 Y HN 0.013 nan 8.280 nan 0.000 0.518 78 L N 0.412 121.213 121.223 -0.703 0.000 2.093 78 L HA -0.223 4.116 4.340 -0.000 0.000 0.208 78 L C 2.758 179.367 176.870 -0.434 0.000 1.085 78 L CA 1.883 56.268 54.840 -0.758 0.000 0.755 78 L CB -0.696 40.896 42.059 -0.778 0.000 0.904 78 L HN 0.312 nan 8.230 nan 0.000 0.435 79 Q N 0.286 119.907 119.800 -0.299 0.000 2.124 79 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 79 Q C 2.287 178.199 176.000 -0.146 0.000 0.977 79 Q CA 1.651 57.343 55.803 -0.184 0.000 0.850 79 Q CB -0.040 28.622 28.738 -0.127 0.000 0.901 79 Q HN 0.495 nan 8.270 nan 0.000 0.429 80 A N 1.413 124.156 122.820 -0.128 0.000 1.865 80 A HA -0.211 4.108 4.320 -0.000 0.000 0.217 80 A C 2.088 179.621 177.584 -0.085 0.000 1.191 80 A CA 1.621 53.626 52.037 -0.053 0.000 0.623 80 A CB -0.722 18.311 19.000 0.055 0.000 0.826 80 A HN 0.415 nan 8.150 nan 0.000 0.444 81 R N -0.534 119.847 120.500 -0.198 0.000 2.421 81 R HA 0.012 4.352 4.340 -0.000 0.000 0.208 81 R C 1.165 177.385 176.300 -0.133 0.000 1.103 81 R CA 0.756 56.747 56.100 -0.181 0.000 1.065 81 R CB -0.768 29.311 30.300 -0.370 0.000 0.839 81 R HN 0.853 nan 8.270 nan 0.000 0.480 82 G N 0.091 108.821 108.800 -0.116 0.000 2.155 82 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 82 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 82 G C 0.119 174.963 174.900 -0.093 0.000 0.983 82 G CA 0.222 45.271 45.100 -0.085 0.000 0.676 82 G HN 0.258 nan 8.290 nan 0.000 0.528 83 L N 0.327 121.469 121.223 -0.134 0.000 2.464 83 L HA 0.539 4.879 4.340 -0.000 0.000 0.264 83 L C 1.416 178.230 176.870 -0.092 0.000 1.199 83 L CA -0.098 54.671 54.840 -0.117 0.000 0.818 83 L CB 0.487 42.445 42.059 -0.168 0.000 1.102 83 L HN 0.353 nan 8.230 nan 0.000 0.473 84 A N 1.953 124.735 122.820 -0.064 0.000 2.346 84 A HA 0.287 4.606 4.320 -0.000 0.000 0.252 84 A C 1.138 178.689 177.584 -0.056 0.000 1.089 84 A CA -0.499 51.509 52.037 -0.049 0.000 0.797 84 A CB 0.595 19.578 19.000 -0.029 0.000 1.047 84 A HN 0.569 nan 8.150 nan 0.000 0.494 85 V N 1.078 120.963 119.914 -0.050 0.000 2.261 85 V HA -0.208 3.911 4.120 -0.000 0.000 0.246 85 V C 2.542 178.610 176.094 -0.043 0.000 1.047 85 V CA 2.524 64.792 62.300 -0.053 0.000 1.015 85 V CB -0.893 30.902 31.823 -0.047 0.000 0.642 85 V HN 0.997 nan 8.190 nan 0.000 0.446 86 K N 0.033 120.413 120.400 -0.032 0.000 2.074 86 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 86 K C 2.218 178.811 176.600 -0.012 0.000 1.048 86 K CA 2.184 58.456 56.287 -0.025 0.000 0.926 86 K CB -0.752 31.736 32.500 -0.021 0.000 0.713 86 K HN 0.493 nan 8.250 nan 0.000 0.444 87 T N 0.617 115.169 114.554 -0.003 0.000 2.777 87 T HA -0.047 4.302 4.350 -0.000 0.000 0.266 87 T C 1.707 176.466 174.700 0.098 0.000 1.040 87 T CA 1.367 63.492 62.100 0.040 0.000 1.141 87 T CB -0.153 68.736 68.868 0.035 0.000 0.868 87 T HN 0.148 nan 8.240 nan 0.000 0.444 88 I N 1.038 121.609 120.570 0.001 0.000 2.226 88 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 88 I C 2.725 178.833 176.117 -0.015 0.000 1.100 88 I CA 1.353 62.622 61.300 -0.052 0.000 1.374 88 I CB -0.475 37.439 38.000 -0.142 0.000 1.057 88 I HN 0.336 nan 8.210 nan 0.000 0.413 89 Q N 0.237 120.022 119.800 -0.026 0.000 2.135 89 Q HA -0.305 4.035 4.340 -0.000 0.000 0.204 89 Q C 2.150 178.140 176.000 -0.018 0.000 0.981 89 Q CA 1.716 57.500 55.803 -0.031 0.000 0.856 89 Q CB -0.251 28.466 28.738 -0.036 0.000 0.902 89 Q HN 0.423 nan 8.270 nan 0.000 0.425 90 Q N 0.381 120.176 119.800 -0.009 0.000 2.077 90 Q HA -0.225 4.114 4.340 -0.000 0.000 0.206 90 Q C 1.795 177.750 176.000 -0.075 0.000 0.989 90 Q CA 1.732 57.505 55.803 -0.051 0.000 0.853 90 Q CB -0.185 28.507 28.738 -0.078 0.000 0.907 90 Q HN 0.516 nan 8.270 nan 0.000 0.418 91 H N -0.520 118.521 119.070 -0.048 0.000 2.267 91 H HA -0.150 4.405 4.556 -0.000 0.000 0.297 91 H C 2.084 177.374 175.328 -0.063 0.000 1.080 91 H CA 1.706 57.740 56.048 -0.023 0.000 1.278 91 H CB -0.403 29.349 29.762 -0.017 0.000 1.365 91 H HN 0.344 nan 8.280 nan 0.000 0.489 92 L N 1.169 122.409 121.223 0.029 0.000 2.043 92 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 92 L C 2.501 179.327 176.870 -0.074 0.000 1.075 92 L CA 2.118 56.920 54.840 -0.064 0.000 0.752 92 L CB -1.004 41.007 42.059 -0.080 0.000 0.891 92 L HN 0.253 nan 8.230 nan 0.000 0.432 93 G N -1.600 107.168 108.800 -0.054 0.000 2.408 93 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.217 93 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.217 93 G C 1.415 176.280 174.900 -0.059 0.000 1.150 93 G CA 0.516 45.584 45.100 -0.053 0.000 0.776 93 G HN 0.459 nan 8.290 nan 0.000 0.542 94 Q N -0.304 119.453 119.800 -0.071 0.000 2.049 94 Q HA 0.036 4.376 4.340 -0.000 0.000 0.198 94 Q C 2.667 178.631 176.000 -0.060 0.000 0.971 94 Q CA 0.512 56.265 55.803 -0.083 0.000 0.833 94 Q CB -0.621 28.055 28.738 -0.104 0.000 0.896 94 Q HN 0.364 nan 8.270 nan 0.000 0.434 95 L N 1.957 123.136 121.223 -0.074 0.000 2.081 95 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 95 L C 1.823 178.670 176.870 -0.037 0.000 1.080 95 L CA 1.602 56.384 54.840 -0.096 0.000 0.754 95 L CB -0.866 41.027 42.059 -0.276 0.000 0.893 95 L HN 0.215 nan 8.230 nan 0.000 0.433 96 N N -1.385 117.270 118.700 -0.075 0.000 2.142 96 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 96 N C 1.883 177.407 175.510 0.023 0.000 1.023 96 N CA 1.250 54.272 53.050 -0.046 0.000 0.852 96 N CB -0.267 38.184 38.487 -0.060 0.000 0.998 96 N HN 0.370 nan 8.380 nan 0.000 0.424 97 M N 0.371 119.969 119.600 -0.003 0.000 2.065 97 M HA -0.178 4.302 4.480 -0.000 0.000 0.259 97 M C 1.997 178.298 176.300 0.002 0.000 1.069 97 M CA 1.362 56.654 55.300 -0.013 0.000 1.110 97 M CB -0.159 32.398 32.600 -0.071 0.000 1.328 97 M HN 0.084 nan 8.290 nan 0.000 0.405 98 L N 0.197 121.427 121.223 0.012 0.000 1.990 98 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 98 L C 2.075 179.011 176.870 0.109 0.000 1.072 98 L CA 2.236 57.092 54.840 0.028 0.000 0.755 98 L CB -1.110 40.987 42.059 0.063 0.000 0.889 98 L HN 0.353 nan 8.230 nan 0.000 0.432 99 H N -0.965 118.150 119.070 0.075 0.000 2.321 99 H HA -0.102 4.453 4.556 -0.000 0.000 0.300 99 H C 2.446 177.788 175.328 0.023 0.000 1.087 99 H CA 2.134 58.211 56.048 0.048 0.000 1.319 99 H CB -0.123 29.600 29.762 -0.064 0.000 1.379 99 H HN 0.266 nan 8.280 nan 0.000 0.501 100 R N 0.402 120.978 120.500 0.127 0.000 2.090 100 R HA -0.072 4.268 4.340 -0.000 0.000 0.228 100 R C 2.056 178.395 176.300 0.066 0.000 1.110 100 R CA 0.875 57.020 56.100 0.074 0.000 0.973 100 R CB 0.102 30.435 30.300 0.055 0.000 0.869 100 R HN 0.053 nan 8.270 nan 0.000 0.440 101 R N 0.371 120.907 120.500 0.061 0.000 2.193 101 R HA -0.047 4.292 4.340 -0.000 0.000 0.229 101 R C 1.895 178.234 176.300 0.065 0.000 1.110 101 R CA 1.698 57.834 56.100 0.061 0.000 0.988 101 R CB -0.070 30.244 30.300 0.023 0.000 0.871 101 R HN 0.304 nan 8.270 nan 0.000 0.458 102 S N -2.226 113.513 115.700 0.065 0.000 2.556 102 S HA 0.222 4.692 4.470 -0.000 0.000 0.216 102 S C 1.228 175.867 174.600 0.065 0.000 0.970 102 S CA 0.258 58.502 58.200 0.074 0.000 0.912 102 S CB 0.688 63.959 63.200 0.117 0.000 0.790 102 S HN 0.433 nan 8.310 nan 0.000 0.504 103 G N 0.610 109.442 108.800 0.053 0.000 2.176 103 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.232 103 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.232 103 G C -0.134 174.778 174.900 0.020 0.000 0.986 103 G CA 0.141 45.264 45.100 0.038 0.000 0.643 103 G HN 0.528 nan 8.290 nan 0.000 0.522 104 L N 1.699 122.928 121.223 0.010 0.000 2.352 104 L HA 0.581 4.921 4.340 -0.000 0.000 0.269 104 L C -1.558 175.325 176.870 0.022 0.000 1.034 104 L CA -2.514 52.318 54.840 -0.013 0.000 0.806 104 L CB 1.143 43.144 42.059 -0.096 0.000 1.244 104 L HN -0.081 nan 8.230 nan 0.000 0.447 105 P HA 0.114 nan 4.420 nan 0.000 0.271 105 P C -1.134 176.167 177.300 0.002 0.000 1.218 105 P CA -0.368 62.733 63.100 0.002 0.000 0.780 105 P CB 0.561 32.251 31.700 -0.017 0.000 0.901 106 R N 4.004 124.490 120.500 -0.023 0.000 2.543 106 R HA 0.159 4.499 4.340 -0.000 0.000 0.277 106 R C -1.070 175.131 176.300 -0.165 0.000 1.074 106 R CA -1.257 54.794 56.100 -0.081 0.000 1.076 106 R CB -0.436 29.829 30.300 -0.059 0.000 0.993 106 R HN 0.412 nan 8.270 nan 0.000 0.459 107 P HA -0.143 nan 4.420 nan 0.000 0.222 107 P C 0.649 177.851 177.300 -0.164 0.000 1.147 107 P CA 1.192 64.129 63.100 -0.272 0.000 0.790 107 P CB 0.301 31.761 31.700 -0.401 0.000 0.780 108 S N -0.516 115.098 115.700 -0.143 0.000 2.522 108 S HA -0.041 4.429 4.470 -0.000 0.000 0.227 108 S C 1.234 175.792 174.600 -0.070 0.000 0.986 108 S CA 0.573 58.714 58.200 -0.097 0.000 0.929 108 S CB -0.744 62.405 63.200 -0.086 0.000 0.769 108 S HN 0.066 nan 8.310 nan 0.000 0.529 109 D N 1.162 121.520 120.400 -0.070 0.000 2.363 109 D HA 0.100 4.740 4.640 -0.000 0.000 0.226 109 D C -0.001 176.273 176.300 -0.044 0.000 1.020 109 D CA 0.377 54.348 54.000 -0.048 0.000 0.892 109 D CB 0.139 40.914 40.800 -0.042 0.000 0.900 109 D HN 0.152 nan 8.370 nan 0.000 0.531 110 S N 0.575 116.243 115.700 -0.053 0.000 2.422 110 S HA 0.105 4.575 4.470 -0.000 0.000 0.308 110 S C 1.060 175.639 174.600 -0.035 0.000 1.097 110 S CA -0.687 57.488 58.200 -0.042 0.000 1.099 110 S CB 1.505 64.678 63.200 -0.045 0.000 0.976 110 S HN 0.008 nan 8.310 nan 0.000 0.471 111 N N 3.446 122.130 118.700 -0.026 0.000 2.202 111 N HA -0.275 4.465 4.740 -0.000 0.000 0.197 111 N C 1.645 177.142 175.510 -0.021 0.000 0.995 111 N CA 1.951 54.988 53.050 -0.021 0.000 0.894 111 N CB -0.110 38.368 38.487 -0.015 0.000 1.010 111 N HN 0.739 nan 8.380 nan 0.000 0.453 112 A N -0.928 121.881 122.820 -0.019 0.000 1.930 112 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 112 A C 2.358 179.928 177.584 -0.024 0.000 1.176 112 A CA 1.083 53.112 52.037 -0.014 0.000 0.632 112 A CB -0.354 18.644 19.000 -0.004 0.000 0.819 112 A HN 0.140 nan 8.150 nan 0.000 0.445 113 V N 0.732 120.624 119.914 -0.037 0.000 2.407 113 V HA -0.160 3.959 4.120 -0.000 0.000 0.245 113 V C 2.950 179.010 176.094 -0.056 0.000 1.041 113 V CA 2.115 64.383 62.300 -0.054 0.000 1.040 113 V CB -0.504 31.272 31.823 -0.080 0.000 0.671 113 V HN 0.783 nan 8.190 nan 0.000 0.455 114 S N -0.083 115.587 115.700 -0.051 0.000 2.419 114 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 114 S C 1.911 176.487 174.600 -0.040 0.000 1.016 114 S CA 1.387 59.559 58.200 -0.047 0.000 0.974 114 S CB -0.445 62.731 63.200 -0.040 0.000 0.786 114 S HN 0.511 nan 8.310 nan 0.000 0.492 115 L N 0.427 121.629 121.223 -0.035 0.000 2.102 115 L HA 0.126 4.466 4.340 -0.000 0.000 0.202 115 L C 2.771 179.622 176.870 -0.032 0.000 1.076 115 L CA 0.817 55.639 54.840 -0.029 0.000 0.761 115 L CB -0.661 41.385 42.059 -0.022 0.000 0.921 115 L HN 0.296 nan 8.230 nan 0.000 0.444 116 V N 0.190 120.084 119.914 -0.034 0.000 2.469 116 V HA -0.328 3.792 4.120 -0.000 0.000 0.251 116 V C 2.490 178.553 176.094 -0.051 0.000 1.064 116 V CA 1.918 64.196 62.300 -0.037 0.000 1.066 116 V CB 0.003 31.805 31.823 -0.035 0.000 0.667 116 V HN 0.422 nan 8.190 nan 0.000 0.461 117 M N -0.080 119.486 119.600 -0.057 0.000 2.099 117 M HA -0.105 4.374 4.480 -0.000 0.000 0.262 117 M C 2.192 178.460 176.300 -0.054 0.000 1.067 117 M CA 1.911 57.173 55.300 -0.064 0.000 1.124 117 M CB -0.663 31.897 32.600 -0.066 0.000 1.353 117 M HN 0.152 nan 8.290 nan 0.000 0.410 118 R N -0.709 119.764 120.500 -0.045 0.000 2.081 118 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 118 R C 2.494 178.772 176.300 -0.037 0.000 1.131 118 R CA 1.872 57.949 56.100 -0.039 0.000 0.960 118 R CB -0.409 29.871 30.300 -0.033 0.000 0.856 118 R HN 0.451 nan 8.270 nan 0.000 0.436 119 R N 0.936 121.415 120.500 -0.035 0.000 2.082 119 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 119 R C 2.222 178.500 176.300 -0.037 0.000 1.136 119 R CA 1.823 57.904 56.100 -0.032 0.000 0.935 119 R CB -0.424 29.859 30.300 -0.028 0.000 0.842 119 R HN 0.179 nan 8.270 nan 0.000 0.430 120 I N 0.561 121.103 120.570 -0.046 0.000 2.264 120 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 120 I C 2.885 178.971 176.117 -0.052 0.000 1.111 120 I CA 1.425 62.692 61.300 -0.054 0.000 1.382 120 I CB -0.409 37.546 38.000 -0.075 0.000 1.060 120 I HN 0.336 nan 8.210 nan 0.000 0.418 121 R N 1.269 121.740 120.500 -0.049 0.000 2.061 121 R HA -0.160 4.179 4.340 -0.000 0.000 0.230 121 R C 2.399 178.676 176.300 -0.038 0.000 1.140 121 R CA 1.252 57.325 56.100 -0.045 0.000 0.940 121 R CB -0.081 30.193 30.300 -0.043 0.000 0.839 121 R HN 0.109 nan 8.270 nan 0.000 0.429 122 K N 0.940 121.319 120.400 -0.034 0.000 2.034 122 K HA -0.223 4.097 4.320 -0.000 0.000 0.214 122 K C 1.978 178.562 176.600 -0.027 0.000 1.051 122 K CA 2.100 58.370 56.287 -0.029 0.000 0.931 122 K CB -0.290 32.194 32.500 -0.026 0.000 0.715 122 K HN 0.433 nan 8.250 nan 0.000 0.446 123 E N 0.225 120.408 120.200 -0.028 0.000 2.077 123 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 123 E C 1.903 178.486 176.600 -0.027 0.000 0.989 123 E CA 1.142 57.527 56.400 -0.026 0.000 0.800 123 E CB -0.127 29.557 29.700 -0.027 0.000 0.746 123 E HN 0.282 nan 8.360 nan 0.000 0.452 124 N N 0.115 118.795 118.700 -0.033 0.000 2.142 124 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 124 N C 1.827 177.320 175.510 -0.028 0.000 1.023 124 N CA 0.717 53.748 53.050 -0.033 0.000 0.852 124 N CB -0.237 38.226 38.487 -0.040 0.000 0.998 124 N HN -0.040 nan 8.380 nan 0.000 0.424 125 V N 1.342 121.239 119.914 -0.029 0.000 2.229 125 V HA -0.195 3.925 4.120 -0.000 0.000 0.243 125 V C 1.747 177.827 176.094 -0.023 0.000 1.042 125 V CA 1.604 63.888 62.300 -0.027 0.000 1.000 125 V CB -0.556 31.250 31.823 -0.028 0.000 0.637 125 V HN 0.291 nan 8.190 nan 0.000 0.446 126 D N -0.073 120.314 120.400 -0.022 0.000 2.239 126 D HA -0.197 4.443 4.640 -0.000 0.000 0.202 126 D C 1.976 178.266 176.300 -0.017 0.000 0.993 126 D CA 1.685 55.674 54.000 -0.019 0.000 0.874 126 D CB 0.063 40.852 40.800 -0.018 0.000 0.922 126 D HN 0.481 nan 8.370 nan 0.000 0.464 127 A N 0.057 122.866 122.820 -0.018 0.000 1.833 127 A HA 0.216 4.536 4.320 -0.000 0.000 0.215 127 A C 2.040 179.615 177.584 -0.015 0.000 1.275 127 A CA 2.163 54.191 52.037 -0.016 0.000 0.602 127 A CB -0.556 18.434 19.000 -0.018 0.000 0.929 127 A HN 0.328 nan 8.150 nan 0.000 0.462 128 G N -1.892 106.899 108.800 -0.017 0.000 2.593 128 G HA2 0.205 4.165 3.960 -0.000 0.000 0.189 128 G HA3 0.205 4.165 3.960 -0.000 0.000 0.189 128 G C 0.209 175.099 174.900 -0.016 0.000 1.560 128 G CA 0.537 45.628 45.100 -0.015 0.000 0.648 128 G HN 0.581 nan 8.290 nan 0.000 1.097 129 E N 0.913 121.102 120.200 -0.018 0.000 2.696 129 E HA 0.122 4.472 4.350 -0.000 0.000 0.270 129 E C 0.165 176.754 176.600 -0.019 0.000 0.958 129 E CA 0.463 56.852 56.400 -0.018 0.000 0.964 129 E CB 0.365 30.051 29.700 -0.024 0.000 0.948 129 E HN 0.392 nan 8.360 nan 0.000 0.472 130 R N 2.033 122.524 120.500 -0.015 0.000 2.764 130 R HA 0.587 4.927 4.340 -0.000 0.000 0.270 130 R C -1.719 174.574 176.300 -0.012 0.000 1.014 130 R CA -0.260 55.830 56.100 -0.018 0.000 0.904 130 R CB 1.396 31.685 30.300 -0.017 0.000 1.236 130 R HN 0.500 nan 8.270 nan 0.000 0.466 131 A N 2.796 125.604 122.820 -0.021 0.000 2.366 131 A HA 0.429 4.748 4.320 -0.000 0.000 0.272 131 A C -0.741 176.836 177.584 -0.012 0.000 1.135 131 A CA -0.296 51.731 52.037 -0.016 0.000 0.804 131 A CB 0.601 19.579 19.000 -0.037 0.000 1.064 131 A HN 0.527 nan 8.150 nan 0.000 0.499 132 K N 0.939 121.357 120.400 0.029 0.000 2.098 132 K HA 0.463 4.783 4.320 -0.000 0.000 0.257 132 K C 0.083 176.594 176.600 -0.149 0.000 0.999 132 K CA -0.160 56.145 56.287 0.030 0.000 0.924 132 K CB 0.952 33.604 32.500 0.253 0.000 1.028 132 K HN 0.824 nan 8.250 nan 0.000 0.466 133 Q N 0.367 119.923 119.800 -0.406 0.000 2.458 133 Q HA 0.691 5.031 4.340 -0.000 0.000 0.282 133 Q C -1.116 174.164 176.000 -1.200 0.000 1.106 133 Q CA -1.115 54.342 55.803 -0.576 0.000 0.814 133 Q CB 1.852 30.443 28.738 -0.245 0.000 1.425 133 Q HN 0.716 nan 8.270 nan 0.000 0.437 134 A N 1.424 123.707 122.820 -0.894 0.000 2.466 134 A HA 0.249 4.569 4.320 -0.000 0.000 0.238 134 A C -0.551 176.900 177.584 -0.222 0.000 1.074 134 A CA -0.310 51.364 52.037 -0.604 0.000 0.774 134 A CB 0.070 19.015 19.000 -0.091 0.000 1.015 134 A HN 0.600 nan 8.150 nan 0.000 0.498 135 L N 2.146 123.381 121.223 0.020 0.000 2.360 135 L HA 0.525 4.865 4.340 -0.000 0.000 0.276 135 L C 0.831 177.840 176.870 0.232 0.000 1.121 135 L CA 0.331 55.237 54.840 0.110 0.000 0.845 135 L CB 0.187 42.316 42.059 0.117 0.000 1.143 135 L HN 0.901 nan 8.230 nan 0.000 0.452 136 A N 4.784 127.721 122.820 0.196 0.000 2.547 136 A HA 0.185 4.505 4.320 -0.000 0.000 0.233 136 A C -0.459 177.366 177.584 0.400 0.000 1.067 136 A CA 0.293 52.465 52.037 0.224 0.000 0.763 136 A CB -0.332 18.756 19.000 0.148 0.000 1.007 136 A HN 0.755 nan 8.150 nan 0.000 0.506 137 F N 1.299 121.285 119.950 0.060 0.000 2.809 137 F HA 0.386 4.913 4.527 -0.000 0.000 0.369 137 F C -0.054 175.745 175.800 -0.001 0.000 1.225 137 F CA -0.342 57.578 58.000 -0.132 0.000 1.201 137 F CB 0.721 39.466 39.000 -0.425 0.000 1.527 137 F HN 0.748 nan 8.300 nan 0.000 0.565 138 E N 1.431 121.523 120.200 -0.181 0.000 2.312 138 E HA 0.281 4.631 4.350 -0.000 0.000 0.259 138 E C 1.105 177.463 176.600 -0.403 0.000 1.122 138 E CA -0.525 55.817 56.400 -0.097 0.000 0.922 138 E CB 0.793 30.493 29.700 0.000 0.000 1.109 138 E HN 0.479 nan 8.360 nan 0.000 0.442 139 R N 0.464 120.784 120.500 -0.299 0.000 2.140 139 R HA -0.225 4.114 4.340 -0.000 0.000 0.250 139 R C 1.736 177.875 176.300 -0.267 0.000 1.150 139 R CA 2.614 58.449 56.100 -0.441 0.000 0.966 139 R CB -1.129 29.130 30.300 -0.068 0.000 0.869 139 R HN 0.604 nan 8.270 nan 0.000 0.445 140 T N 0.843 115.301 114.554 -0.160 0.000 2.699 140 T HA -0.134 4.215 4.350 -0.000 0.000 0.268 140 T C 1.056 175.682 174.700 -0.122 0.000 1.036 140 T CA 1.772 63.815 62.100 -0.095 0.000 1.147 140 T CB -0.344 68.506 68.868 -0.030 0.000 0.862 140 T HN 0.422 nan 8.240 nan 0.000 0.446 141 D N -0.051 120.204 120.400 -0.241 0.000 2.183 141 D HA -0.017 4.623 4.640 -0.000 0.000 0.203 141 D C 1.786 177.860 176.300 -0.377 0.000 0.969 141 D CA 0.563 54.411 54.000 -0.254 0.000 0.842 141 D CB -0.213 40.321 40.800 -0.444 0.000 0.957 141 D HN 0.314 nan 8.370 nan 0.000 0.484 142 F N 2.741 122.244 119.950 -0.745 0.000 2.060 142 F HA -0.167 4.359 4.527 -0.000 0.000 0.295 142 F C 1.811 177.485 175.800 -0.210 0.000 1.120 142 F CA 1.290 59.003 58.000 -0.478 0.000 1.205 142 F CB -0.359 38.272 39.000 -0.616 0.000 0.986 142 F HN -0.230 nan 8.300 nan 0.000 0.470 143 D N 0.194 120.442 120.400 -0.254 0.000 2.133 143 D HA -0.256 4.384 4.640 -0.000 0.000 0.192 143 D C 2.264 178.446 176.300 -0.197 0.000 1.001 143 D CA 1.603 55.451 54.000 -0.253 0.000 0.844 143 D CB -0.684 40.041 40.800 -0.125 0.000 0.944 143 D HN 0.462 nan 8.370 nan 0.000 0.447 144 Q N 0.192 119.927 119.800 -0.109 0.000 1.921 144 Q HA -0.143 4.197 4.340 -0.000 0.000 0.208 144 Q C 2.387 178.361 176.000 -0.043 0.000 0.994 144 Q CA 1.327 57.104 55.803 -0.043 0.000 0.857 144 Q CB -0.288 28.471 28.738 0.036 0.000 0.925 144 Q HN 0.082 nan 8.270 nan 0.000 0.421 145 V N 0.996 120.922 119.914 0.019 0.000 2.511 145 V HA -0.347 3.773 4.120 -0.000 0.000 0.257 145 V C 2.293 178.349 176.094 -0.064 0.000 1.088 145 V CA 2.303 64.638 62.300 0.059 0.000 1.098 145 V CB -0.662 31.282 31.823 0.202 0.000 0.674 145 V HN 0.331 nan 8.190 nan 0.000 0.470 146 R N 0.147 120.515 120.500 -0.220 0.000 2.054 146 R HA -0.009 4.331 4.340 -0.000 0.000 0.223 146 R C 1.431 177.643 176.300 -0.147 0.000 1.176 146 R CA 1.237 57.173 56.100 -0.274 0.000 0.934 146 R CB -0.346 29.650 30.300 -0.506 0.000 0.828 146 R HN 0.404 nan 8.270 nan 0.000 0.441 147 S N 1.710 117.328 115.700 -0.137 0.000 3.570 147 S HA 0.090 4.559 4.470 -0.000 0.000 0.259 147 S C 0.241 174.807 174.600 -0.055 0.000 1.150 147 S CA 0.250 58.401 58.200 -0.082 0.000 1.139 147 S CB -0.127 63.030 63.200 -0.073 0.000 1.624 147 S HN 0.409 nan 8.310 nan 0.000 0.525 148 L N 1.509 122.706 121.223 -0.043 0.000 5.768 148 L HA 0.134 4.474 4.340 -0.000 0.000 0.594 148 L C 0.079 176.943 176.870 -0.011 0.000 0.565 148 L CA 0.545 55.371 54.840 -0.023 0.000 2.529 148 L CB -0.835 41.215 42.059 -0.015 0.000 1.938 148 L HN 0.573 nan 8.230 nan 0.000 0.555 149 M N -1.113 118.476 119.600 -0.018 0.000 1.968 149 M HA 0.086 4.566 4.480 -0.000 0.000 0.349 149 M C 1.343 177.639 176.300 -0.006 0.000 0.870 149 M CA 0.339 55.637 55.300 -0.003 0.000 1.157 149 M CB 1.072 33.676 32.600 0.006 0.000 2.210 149 M HN 0.108 nan 8.290 nan 0.000 0.760 150 E N 1.828 122.011 120.200 -0.029 0.000 2.136 150 E HA -0.273 4.077 4.350 -0.000 0.000 0.208 150 E C 1.229 177.828 176.600 -0.003 0.000 1.035 150 E CA 2.112 58.496 56.400 -0.027 0.000 0.838 150 E CB 0.130 29.800 29.700 -0.049 0.000 0.748 150 E HN 0.473 nan 8.360 nan 0.000 0.459 151 N N 0.399 119.097 118.700 -0.003 0.000 2.333 151 N HA -0.077 4.663 4.740 -0.000 0.000 0.178 151 N C 0.806 176.325 175.510 0.015 0.000 1.018 151 N CA 0.516 53.569 53.050 0.005 0.000 0.882 151 N CB -0.299 38.188 38.487 0.001 0.000 0.984 151 N HN 0.012 nan 8.380 nan 0.000 0.434 152 S N 1.074 116.785 115.700 0.017 0.000 2.571 152 S HA -0.103 4.367 4.470 -0.000 0.000 0.298 152 S C 0.532 175.155 174.600 0.037 0.000 1.280 152 S CA 0.218 58.434 58.200 0.026 0.000 1.052 152 S CB 0.464 63.681 63.200 0.028 0.000 0.799 152 S HN 0.144 nan 8.310 nan 0.000 0.501 153 D N 2.646 123.069 120.400 0.039 0.000 2.398 153 D HA 0.113 4.753 4.640 -0.000 0.000 0.210 153 D C 0.268 176.603 176.300 0.059 0.000 1.094 153 D CA -0.026 54.002 54.000 0.047 0.000 0.839 153 D CB 0.265 41.086 40.800 0.035 0.000 0.963 153 D HN 0.534 nan 8.370 nan 0.000 0.506 154 R N 0.463 120.998 120.500 0.058 0.000 2.640 154 R HA 0.011 4.351 4.340 -0.000 0.000 0.270 154 R C 1.288 177.649 176.300 0.103 0.000 1.024 154 R CA -0.220 55.920 56.100 0.067 0.000 1.085 154 R CB 0.898 31.231 30.300 0.055 0.000 0.963 154 R HN 0.065 nan 8.270 nan 0.000 0.426 155 C N 2.272 121.643 119.300 0.119 0.000 2.425 155 C HA -0.136 4.324 4.460 -0.000 0.000 0.277 155 C C 2.615 177.752 174.990 0.246 0.000 1.280 155 C CA 1.370 60.505 59.018 0.195 0.000 1.744 155 C CB -0.725 27.120 27.740 0.174 0.000 1.989 155 C HN 0.877 nan 8.230 nan 0.000 0.491 156 Q N -0.828 119.055 119.800 0.139 0.000 2.302 156 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 156 Q C 1.263 177.275 176.000 0.021 0.000 0.936 156 Q CA 1.598 57.439 55.803 0.065 0.000 0.886 156 Q CB -0.447 28.312 28.738 0.035 0.000 0.986 156 Q HN 0.448 nan 8.270 nan 0.000 0.487 157 D N 0.746 121.175 120.400 0.049 0.000 2.264 157 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 157 D C 1.567 177.896 176.300 0.049 0.000 0.966 157 D CA 0.742 54.764 54.000 0.037 0.000 0.864 157 D CB 0.200 41.025 40.800 0.042 0.000 0.933 157 D HN 0.283 nan 8.370 nan 0.000 0.499 158 I N 0.032 120.659 120.570 0.094 0.000 2.400 158 I HA -0.067 4.103 4.170 -0.000 0.000 0.248 158 I C 2.328 178.503 176.117 0.098 0.000 1.109 158 I CA 0.682 62.068 61.300 0.144 0.000 1.425 158 I CB -0.700 37.445 38.000 0.241 0.000 1.094 158 I HN 0.036 nan 8.210 nan 0.000 0.425 159 R N 1.440 121.905 120.500 -0.058 0.000 2.070 159 R HA -0.194 4.146 4.340 -0.000 0.000 0.232 159 R C 2.039 178.175 176.300 -0.274 0.000 1.138 159 R CA 2.039 57.766 56.100 -0.620 0.000 0.936 159 R CB -0.150 29.448 30.300 -1.169 0.000 0.839 159 R HN 0.279 nan 8.270 nan 0.000 0.429 160 N N 1.094 119.688 118.700 -0.178 0.000 2.060 160 N HA -0.229 4.511 4.740 -0.000 0.000 0.195 160 N C 1.665 177.182 175.510 0.012 0.000 1.028 160 N CA 1.368 54.361 53.050 -0.095 0.000 0.861 160 N CB -0.495 37.940 38.487 -0.087 0.000 1.029 160 N HN 0.208 nan 8.380 nan 0.000 0.428 161 L N 0.281 121.523 121.223 0.031 0.000 2.191 161 L HA 0.002 4.341 4.340 -0.000 0.000 0.212 161 L C 1.858 178.813 176.870 0.141 0.000 1.103 161 L CA 1.291 56.179 54.840 0.080 0.000 0.769 161 L CB -0.466 41.627 42.059 0.056 0.000 0.908 161 L HN 0.175 nan 8.230 nan 0.000 0.438 162 A N -1.366 121.540 122.820 0.143 0.000 2.016 162 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 162 A C 2.068 179.823 177.584 0.285 0.000 1.162 162 A CA 1.154 53.324 52.037 0.223 0.000 0.662 162 A CB -0.815 18.317 19.000 0.220 0.000 0.812 162 A HN 0.537 nan 8.150 nan 0.000 0.450 163 F N 0.720 120.669 119.950 -0.003 0.000 2.118 163 F HA -0.004 4.523 4.527 -0.000 0.000 0.293 163 F C 1.777 177.405 175.800 -0.287 0.000 1.102 163 F CA 1.396 59.183 58.000 -0.355 0.000 1.247 163 F CB -0.389 38.199 39.000 -0.687 0.000 1.017 163 F HN 0.098 nan 8.300 nan 0.000 0.475 164 L N 0.326 121.328 121.223 -0.369 0.000 2.187 164 L HA -0.160 4.179 4.340 -0.000 0.000 0.213 164 L C 2.675 179.409 176.870 -0.227 0.000 1.100 164 L CA 1.198 55.758 54.840 -0.466 0.000 0.765 164 L CB -1.690 40.272 42.059 -0.161 0.000 0.904 164 L HN 0.428 nan 8.230 nan 0.000 0.437 165 G N 0.509 109.320 108.800 0.019 0.000 2.434 165 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.214 165 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.214 165 G C 1.576 176.379 174.900 -0.161 0.000 1.202 165 G CA 0.557 45.666 45.100 0.015 0.000 0.788 165 G HN 0.221 nan 8.290 nan 0.000 0.539 166 I N 1.526 122.028 120.570 -0.113 0.000 2.151 166 I HA -0.269 3.900 4.170 -0.000 0.000 0.243 166 I C 3.354 179.315 176.117 -0.260 0.000 1.080 166 I CA 1.139 62.364 61.300 -0.126 0.000 1.339 166 I CB -0.303 37.689 38.000 -0.014 0.000 1.039 166 I HN 0.271 nan 8.210 nan 0.000 0.409 167 A N 0.226 122.767 122.820 -0.466 0.000 1.873 167 A HA -0.328 3.991 4.320 -0.000 0.000 0.218 167 A C 2.298 179.721 177.584 -0.268 0.000 1.193 167 A CA 2.168 53.938 52.037 -0.446 0.000 0.629 167 A CB -1.262 17.341 19.000 -0.662 0.000 0.826 167 A HN 0.562 nan 8.150 nan 0.000 0.447 168 Y N 0.552 120.636 120.300 -0.360 0.000 2.200 168 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 168 Y C 2.222 177.951 175.900 -0.285 0.000 1.137 168 Y CA 2.006 59.930 58.100 -0.293 0.000 1.163 168 Y CB -0.498 37.720 38.460 -0.403 0.000 0.988 168 Y HN 0.482 nan 8.280 nan 0.000 0.518 169 N N -1.196 117.357 118.700 -0.245 0.000 2.188 169 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 169 N C 1.490 176.852 175.510 -0.246 0.000 1.018 169 N CA 1.867 54.779 53.050 -0.229 0.000 0.858 169 N CB -0.105 38.321 38.487 -0.103 0.000 0.989 169 N HN 0.505 nan 8.380 nan 0.000 0.426 170 T N -2.790 111.625 114.554 -0.232 0.000 3.014 170 T HA 0.204 4.553 4.350 -0.000 0.000 0.250 170 T C 1.046 175.584 174.700 -0.270 0.000 1.060 170 T CA 0.086 62.058 62.100 -0.214 0.000 1.040 170 T CB 0.168 68.942 68.868 -0.157 0.000 0.971 170 T HN 0.158 nan 8.240 nan 0.000 0.497 171 L N -0.761 120.277 121.223 -0.309 0.000 5.051 171 L HA -0.144 4.195 4.340 -0.000 0.000 0.432 171 L C 0.403 177.072 176.870 -0.334 0.000 1.055 171 L CA 0.306 54.940 54.840 -0.344 0.000 1.095 171 L CB -1.865 39.957 42.059 -0.395 0.000 1.957 171 L HN 0.409 nan 8.230 nan 0.000 0.727 172 L N 0.413 121.476 121.223 -0.267 0.000 2.499 172 L HA 0.050 4.389 4.340 -0.000 0.000 0.281 172 L C 1.265 178.011 176.870 -0.206 0.000 1.234 172 L CA 0.298 55.008 54.840 -0.217 0.000 0.839 172 L CB 0.227 42.197 42.059 -0.148 0.000 1.104 172 L HN 0.112 nan 8.230 nan 0.000 0.500 173 R N 2.802 123.206 120.500 -0.161 0.000 2.490 173 R HA 0.157 4.496 4.340 -0.000 0.000 0.278 173 R C 1.445 177.738 176.300 -0.013 0.000 1.069 173 R CA -0.397 55.637 56.100 -0.110 0.000 1.080 173 R CB 0.708 30.990 30.300 -0.031 0.000 1.030 173 R HN 0.661 nan 8.270 nan 0.000 0.491 174 I N -0.159 120.446 120.570 0.058 0.000 2.145 174 I HA -0.305 3.865 4.170 -0.000 0.000 0.244 174 I C 1.959 178.116 176.117 0.066 0.000 1.075 174 I CA 2.028 63.401 61.300 0.123 0.000 1.332 174 I CB -0.638 37.464 38.000 0.170 0.000 1.033 174 I HN 0.634 nan 8.210 nan 0.000 0.410 175 A N 0.728 123.579 122.820 0.052 0.000 2.024 175 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 175 A C 2.147 179.746 177.584 0.025 0.000 1.164 175 A CA 2.037 54.099 52.037 0.041 0.000 0.643 175 A CB -0.656 18.381 19.000 0.062 0.000 0.806 175 A HN 0.662 nan 8.150 nan 0.000 0.451 176 E N -0.356 119.855 120.200 0.020 0.000 2.051 176 E HA -0.018 4.332 4.350 -0.000 0.000 0.189 176 E C 1.806 178.425 176.600 0.030 0.000 0.979 176 E CA 0.973 57.379 56.400 0.010 0.000 0.803 176 E CB -0.195 29.491 29.700 -0.023 0.000 0.761 176 E HN 0.677 nan 8.360 nan 0.000 0.451 177 I N 0.960 121.554 120.570 0.040 0.000 2.286 177 I HA -0.245 3.924 4.170 -0.000 0.000 0.248 177 I C 2.320 178.507 176.117 0.118 0.000 1.115 177 I CA 0.869 62.222 61.300 0.089 0.000 1.392 177 I CB -0.244 37.806 38.000 0.083 0.000 1.065 177 I HN 0.098 nan 8.210 nan 0.000 0.418 178 A N 0.468 123.309 122.820 0.034 0.000 2.067 178 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 178 A C 2.268 179.753 177.584 -0.164 0.000 1.158 178 A CA 1.081 53.092 52.037 -0.044 0.000 0.661 178 A CB -0.400 18.548 19.000 -0.087 0.000 0.801 178 A HN 0.338 nan 8.150 nan 0.000 0.452 179 R N -0.662 119.790 120.500 -0.079 0.000 2.334 179 R HA 0.281 4.620 4.340 -0.000 0.000 0.216 179 R C -0.351 176.045 176.300 0.160 0.000 0.905 179 R CA -0.218 55.831 56.100 -0.084 0.000 1.064 179 R CB -0.008 30.303 30.300 0.017 0.000 1.046 179 R HN 0.457 nan 8.270 nan 0.000 0.508 180 I N 2.681 123.369 120.570 0.197 0.000 2.618 180 I HA -0.041 4.129 4.170 -0.000 0.000 0.284 180 I C 0.323 176.649 176.117 0.348 0.000 1.146 180 I CA 0.638 62.092 61.300 0.257 0.000 1.425 180 I CB 0.355 38.507 38.000 0.253 0.000 1.383 180 I HN -0.052 nan 8.210 nan 0.000 0.562 181 R N 4.679 125.337 120.500 0.263 0.000 2.711 181 R HA 0.365 4.705 4.340 -0.000 0.000 0.284 181 R C 0.847 177.205 176.300 0.096 0.000 0.968 181 R CA -0.894 55.313 56.100 0.178 0.000 0.924 181 R CB 1.579 31.928 30.300 0.082 0.000 1.162 181 R HN 0.378 nan 8.270 nan 0.000 0.465 182 V N 2.230 122.173 119.914 0.049 0.000 2.370 182 V HA -0.351 3.768 4.120 -0.000 0.000 0.252 182 V C 2.187 178.290 176.094 0.014 0.000 1.068 182 V CA 2.323 64.634 62.300 0.018 0.000 1.061 182 V CB -0.940 30.873 31.823 -0.017 0.000 0.656 182 V HN 0.821 nan 8.190 nan 0.000 0.455 183 K N 0.211 120.615 120.400 0.007 0.000 2.442 183 K HA -0.133 4.187 4.320 -0.000 0.000 0.198 183 K C 0.954 177.559 176.600 0.009 0.000 1.042 183 K CA 1.588 57.873 56.287 -0.003 0.000 0.958 183 K CB -0.242 32.247 32.500 -0.018 0.000 0.766 183 K HN 0.399 nan 8.250 nan 0.000 0.474 184 D N 0.910 121.338 120.400 0.047 0.000 2.339 184 D HA 0.147 4.787 4.640 -0.000 0.000 0.217 184 D C 0.262 176.613 176.300 0.086 0.000 1.050 184 D CA 0.256 54.304 54.000 0.080 0.000 0.856 184 D CB 0.231 41.123 40.800 0.153 0.000 0.922 184 D HN 0.286 nan 8.370 nan 0.000 0.518 185 I N 0.796 121.398 120.570 0.054 0.000 2.437 185 I HA 0.170 4.340 4.170 -0.000 0.000 0.298 185 I C 0.543 176.677 176.117 0.028 0.000 0.984 185 I CA -0.297 61.033 61.300 0.049 0.000 1.214 185 I CB 1.625 39.649 38.000 0.041 0.000 1.365 185 I HN -0.152 nan 8.210 nan 0.000 0.469 186 S N 5.780 121.499 115.700 0.031 0.000 2.776 186 S HA 0.728 5.198 4.470 -0.000 0.000 0.292 186 S C -0.779 173.833 174.600 0.020 0.000 1.187 186 S CA -1.128 57.083 58.200 0.018 0.000 0.834 186 S CB 2.450 65.659 63.200 0.015 0.000 1.199 186 S HN 0.585 nan 8.310 nan 0.000 0.514 187 R N 0.015 120.524 120.500 0.015 0.000 2.808 187 R HA 0.681 5.021 4.340 -0.000 0.000 0.272 187 R C -0.731 175.577 176.300 0.013 0.000 0.995 187 R CA -0.661 55.448 56.100 0.015 0.000 0.917 187 R CB 2.103 32.411 30.300 0.013 0.000 1.217 187 R HN 0.928 nan 8.270 nan 0.000 0.471 188 T N -2.393 112.169 114.554 0.014 0.000 2.874 188 T HA 0.139 4.489 4.350 -0.000 0.000 0.281 188 T C 0.625 175.331 174.700 0.010 0.000 0.994 188 T CA -0.781 61.326 62.100 0.012 0.000 1.015 188 T CB 0.928 69.803 68.868 0.012 0.000 1.028 188 T HN 0.381 nan 8.240 nan 0.000 0.523 189 D N 1.314 121.719 120.400 0.008 0.000 2.178 189 D HA -0.029 4.611 4.640 -0.000 0.000 0.201 189 D C 2.200 178.506 176.300 0.008 0.000 0.980 189 D CA 1.357 55.362 54.000 0.007 0.000 0.842 189 D CB -0.657 40.147 40.800 0.006 0.000 0.948 189 D HN 0.856 nan 8.370 nan 0.000 0.472 190 G N -0.062 108.744 108.800 0.010 0.000 2.708 190 G HA2 0.086 4.046 3.960 -0.000 0.000 0.210 190 G HA3 0.086 4.046 3.960 -0.000 0.000 0.210 190 G C 1.136 176.044 174.900 0.014 0.000 1.141 190 G CA 0.623 45.730 45.100 0.011 0.000 0.788 190 G HN 0.447 nan 8.290 nan 0.000 0.531 191 G N -0.499 108.309 108.800 0.013 0.000 2.248 191 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.263 191 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.263 191 G C 0.154 175.066 174.900 0.020 0.000 1.082 191 G CA -0.052 45.057 45.100 0.015 0.000 0.863 191 G HN 0.705 nan 8.290 nan 0.000 0.495 192 R N -0.797 119.716 120.500 0.020 0.000 2.514 192 R HA 0.673 5.013 4.340 -0.000 0.000 0.301 192 R C 0.924 177.239 176.300 0.026 0.000 0.962 192 R CA -0.908 55.207 56.100 0.025 0.000 0.882 192 R CB 1.130 31.444 30.300 0.023 0.000 1.143 192 R HN 0.328 nan 8.270 nan 0.000 0.452 193 M N 2.081 121.701 119.600 0.032 0.000 2.245 193 M HA 0.088 4.567 4.480 -0.000 0.000 0.330 193 M C -0.455 175.864 176.300 0.032 0.000 1.098 193 M CA 0.244 55.565 55.300 0.034 0.000 1.172 193 M CB 0.479 33.106 32.600 0.044 0.000 1.467 193 M HN 0.277 nan 8.290 nan 0.000 0.454 194 L N 4.647 125.892 121.223 0.036 0.000 2.470 194 L HA 0.461 4.801 4.340 -0.000 0.000 0.256 194 L C -0.727 176.176 176.870 0.055 0.000 1.357 194 L CA 0.100 54.962 54.840 0.036 0.000 0.902 194 L CB 0.342 42.420 42.059 0.032 0.000 1.121 194 L HN 0.550 nan 8.230 nan 0.000 0.507 195 I N 2.381 122.985 120.570 0.056 0.000 3.003 195 I HA -0.001 4.169 4.170 -0.000 0.000 0.294 195 I C 0.290 176.468 176.117 0.102 0.000 1.237 195 I CA 0.309 61.656 61.300 0.079 0.000 1.417 195 I CB 0.243 38.282 38.000 0.065 0.000 1.340 195 I HN 0.519 nan 8.210 nan 0.000 0.594 196 H N 6.183 125.267 119.070 0.024 0.000 2.547 196 H HA 0.434 4.990 4.556 -0.000 0.000 0.342 196 H C -1.237 174.104 175.328 0.022 0.000 1.048 196 H CA -0.768 55.289 56.048 0.016 0.000 1.204 196 H CB 1.289 31.061 29.762 0.015 0.000 1.493 196 H HN 0.285 nan 8.280 nan 0.000 0.511 197 I N 3.875 124.157 120.570 -0.480 0.000 2.460 197 I HA 0.213 4.383 4.170 -0.000 0.000 0.298 197 I C 1.328 177.193 176.117 -0.420 0.000 0.989 197 I CA -0.311 60.813 61.300 -0.293 0.000 1.173 197 I CB 1.339 39.229 38.000 -0.183 0.000 1.338 197 I HN 0.862 nan 8.210 nan 0.000 0.456 198 G N 5.119 113.842 108.800 -0.130 0.000 2.768 198 G HA2 0.098 4.058 3.960 -0.000 0.000 0.201 198 G HA3 0.098 4.058 3.960 -0.000 0.000 0.201 198 G C 0.606 175.496 174.900 -0.016 0.000 1.089 198 G CA -0.052 45.028 45.100 -0.033 0.000 0.787 198 G HN 0.472 nan 8.290 nan 0.000 0.547 199 R N 1.063 121.560 120.500 -0.005 0.000 2.476 199 R HA 0.537 4.877 4.340 -0.000 0.000 0.305 199 R C -0.698 175.599 176.300 -0.005 0.000 0.965 199 R CA -0.155 55.947 56.100 0.003 0.000 0.867 199 R CB 1.573 31.889 30.300 0.027 0.000 1.176 199 R HN 0.275 nan 8.270 nan 0.000 0.447 200 T N -0.604 113.942 114.554 -0.014 0.000 2.883 200 T HA 0.245 4.595 4.350 -0.000 0.000 0.284 200 T C 0.901 175.605 174.700 0.007 0.000 1.041 200 T CA -0.916 61.173 62.100 -0.018 0.000 1.007 200 T CB 1.542 70.378 68.868 -0.054 0.000 1.220 200 T HN 0.595 nan 8.240 nan 0.000 0.552 201 K N -0.111 120.298 120.400 0.015 0.000 2.147 201 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 201 K C 1.871 178.491 176.600 0.033 0.000 1.049 201 K CA 1.984 58.294 56.287 0.038 0.000 0.936 201 K CB -0.612 31.920 32.500 0.053 0.000 0.722 201 K HN 0.782 nan 8.250 nan 0.000 0.446 202 T N -1.479 113.085 114.554 0.016 0.000 3.044 202 T HA 0.171 4.521 4.350 -0.000 0.000 0.250 202 T C 0.557 175.261 174.700 0.005 0.000 1.081 202 T CA -0.150 61.960 62.100 0.017 0.000 1.040 202 T CB -0.251 68.626 68.868 0.016 0.000 0.962 202 T HN 0.288 nan 8.240 nan 0.000 0.506 203 L N -1.844 119.377 121.223 -0.004 0.000 2.545 203 L HA 0.867 5.207 4.340 -0.000 0.000 0.258 203 L C -1.896 174.970 176.870 -0.008 0.000 0.942 203 L CA -1.384 53.452 54.840 -0.008 0.000 0.855 203 L CB 2.450 44.500 42.059 -0.015 0.000 1.374 203 L HN -0.172 nan 8.230 nan 0.000 0.411 204 V N 3.096 123.007 119.914 -0.005 0.000 2.385 204 V HA 0.816 4.936 4.120 -0.000 0.000 0.277 204 V C -0.493 175.601 176.094 0.000 0.000 1.012 204 V CA 0.880 63.179 62.300 -0.001 0.000 0.832 204 V CB 1.320 33.142 31.823 -0.002 0.000 1.028 204 V HN 1.159 nan 8.190 nan 0.000 0.436 205 S N 2.673 118.377 115.700 0.007 0.000 2.596 205 S HA 0.424 4.894 4.470 -0.000 0.000 0.270 205 S C 0.524 175.144 174.600 0.033 0.000 1.155 205 S CA 0.098 58.307 58.200 0.014 0.000 0.827 205 S CB 1.819 65.025 63.200 0.009 0.000 1.130 205 S HN 0.669 nan 8.310 nan 0.000 0.467 206 T N 0.179 114.755 114.554 0.036 0.000 3.118 206 T HA 0.223 4.573 4.350 -0.000 0.000 0.260 206 T C 1.823 176.569 174.700 0.077 0.000 1.139 206 T CA 0.708 62.840 62.100 0.053 0.000 1.085 206 T CB -0.481 68.405 68.868 0.031 0.000 0.934 206 T HN 0.887 nan 8.240 nan 0.000 0.518 207 A N 1.745 124.603 122.820 0.063 0.000 1.854 207 A HA 0.514 4.834 4.320 -0.000 0.000 0.214 207 A C 1.726 179.384 177.584 0.124 0.000 1.192 207 A CA 0.777 52.858 52.037 0.074 0.000 0.611 207 A CB -1.298 17.725 19.000 0.038 0.000 0.832 207 A HN 1.036 nan 8.150 nan 0.000 0.442 208 G N -1.986 106.846 108.800 0.053 0.000 2.953 208 G HA2 0.061 4.021 3.960 -0.000 0.000 0.421 208 G HA3 0.061 4.021 3.960 -0.000 0.000 0.421 208 G C -0.147 174.695 174.900 -0.097 0.000 1.531 208 G CA 0.002 45.068 45.100 -0.056 0.000 0.971 208 G HN 1.639 nan 8.290 nan 0.000 0.558 209 V N 0.220 120.001 119.914 -0.221 0.000 2.919 209 V HA 0.806 4.925 4.120 -0.000 0.000 0.316 209 V C -0.318 175.664 176.094 -0.187 0.000 1.077 209 V CA -0.758 61.453 62.300 -0.149 0.000 0.977 209 V CB 1.878 33.627 31.823 -0.124 0.000 1.039 209 V HN 0.832 nan 8.190 nan 0.000 0.441 210 E N 4.377 124.535 120.200 -0.070 0.000 2.129 210 E HA 0.414 4.764 4.350 -0.000 0.000 0.268 210 E C -1.212 175.365 176.600 -0.040 0.000 0.900 210 E CA -0.806 55.580 56.400 -0.025 0.000 0.755 210 E CB 1.722 31.450 29.700 0.046 0.000 1.117 210 E HN 0.410 nan 8.360 nan 0.000 0.410 211 K N 1.517 121.889 120.400 -0.048 0.000 2.240 211 K HA 0.502 4.822 4.320 -0.000 0.000 0.271 211 K C -0.375 176.209 176.600 -0.027 0.000 1.018 211 K CA -0.557 55.696 56.287 -0.056 0.000 0.874 211 K CB 1.849 34.299 32.500 -0.084 0.000 1.098 211 K HN 0.526 nan 8.250 nan 0.000 0.458 212 A N 4.512 127.317 122.820 -0.026 0.000 2.304 212 A HA 0.643 4.963 4.320 -0.000 0.000 0.301 212 A C -0.119 177.458 177.584 -0.012 0.000 1.132 212 A CA -0.636 51.396 52.037 -0.009 0.000 0.819 212 A CB 0.460 19.457 19.000 -0.005 0.000 1.094 212 A HN 0.654 nan 8.150 nan 0.000 0.492 213 L N 1.415 122.642 121.223 0.007 0.000 2.334 213 L HA 0.514 4.854 4.340 -0.000 0.000 0.270 213 L C 1.014 177.900 176.870 0.027 0.000 1.018 213 L CA -0.765 54.084 54.840 0.015 0.000 0.811 213 L CB 1.673 43.754 42.059 0.036 0.000 1.271 213 L HN 0.901 nan 8.230 nan 0.000 0.443 214 S N 0.328 116.052 115.700 0.040 0.000 2.617 214 S HA 0.279 4.749 4.470 -0.000 0.000 0.259 214 S C 1.016 175.650 174.600 0.057 0.000 1.301 214 S CA -0.628 57.602 58.200 0.050 0.000 0.984 214 S CB 0.761 64.004 63.200 0.071 0.000 0.954 214 S HN 0.572 nan 8.310 nan 0.000 0.572 215 L N 0.759 122.014 121.223 0.053 0.000 2.027 215 L HA 0.074 4.414 4.340 -0.000 0.000 0.206 215 L C 2.921 179.828 176.870 0.062 0.000 1.074 215 L CA 1.462 56.331 54.840 0.050 0.000 0.745 215 L CB -1.327 40.756 42.059 0.040 0.000 0.898 215 L HN 0.982 nan 8.230 nan 0.000 0.433 216 G N -0.415 108.430 108.800 0.075 0.000 2.446 216 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.217 216 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.217 216 G C 1.524 176.492 174.900 0.114 0.000 1.168 216 G CA 1.041 46.194 45.100 0.087 0.000 0.771 216 G HN 0.215 nan 8.290 nan 0.000 0.551 217 V N 0.349 120.347 119.914 0.139 0.000 2.667 217 V HA -0.093 4.026 4.120 -0.000 0.000 0.252 217 V C 2.919 179.085 176.094 0.121 0.000 1.065 217 V CA 2.019 64.416 62.300 0.161 0.000 1.083 217 V CB -0.425 31.491 31.823 0.155 0.000 0.692 217 V HN 0.465 nan 8.190 nan 0.000 0.468 218 T N -0.536 114.073 114.554 0.091 0.000 2.867 218 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 218 T C 1.965 176.712 174.700 0.078 0.000 1.057 218 T CA 1.877 64.023 62.100 0.076 0.000 1.136 218 T CB -0.117 68.785 68.868 0.056 0.000 0.874 218 T HN 0.533 nan 8.240 nan 0.000 0.466 219 K N 0.306 120.753 120.400 0.078 0.000 2.001 219 K HA 0.023 4.343 4.320 -0.000 0.000 0.208 219 K C 2.260 178.914 176.600 0.091 0.000 1.048 219 K CA 1.163 57.493 56.287 0.072 0.000 0.932 219 K CB -0.317 32.220 32.500 0.062 0.000 0.715 219 K HN 0.350 nan 8.250 nan 0.000 0.437 220 L N 1.082 122.372 121.223 0.112 0.000 2.263 220 L HA -0.179 4.160 4.340 -0.000 0.000 0.216 220 L C 2.216 179.188 176.870 0.170 0.000 1.111 220 L CA 0.840 55.761 54.840 0.136 0.000 0.773 220 L CB -0.361 41.794 42.059 0.159 0.000 0.906 220 L HN 0.123 nan 8.230 nan 0.000 0.439 221 V N -0.976 119.031 119.914 0.155 0.000 2.500 221 V HA -0.123 3.997 4.120 -0.000 0.000 0.243 221 V C 2.181 178.354 176.094 0.132 0.000 1.039 221 V CA 0.968 63.371 62.300 0.171 0.000 1.053 221 V CB -0.361 31.543 31.823 0.134 0.000 0.695 221 V HN 0.368 nan 8.190 nan 0.000 0.463 222 E N 0.412 120.663 120.200 0.086 0.000 2.219 222 E HA -0.294 4.055 4.350 -0.000 0.000 0.198 222 E C 2.265 178.889 176.600 0.040 0.000 0.998 222 E CA 1.528 57.956 56.400 0.046 0.000 0.818 222 E CB -0.118 29.603 29.700 0.037 0.000 0.741 222 E HN 0.515 nan 8.360 nan 0.000 0.477 223 R N 0.681 121.230 120.500 0.082 0.000 2.051 223 R HA -0.117 4.223 4.340 -0.000 0.000 0.225 223 R C 2.311 178.670 176.300 0.100 0.000 1.155 223 R CA 1.259 57.409 56.100 0.083 0.000 0.945 223 R CB -0.569 29.797 30.300 0.109 0.000 0.840 223 R HN 0.361 nan 8.270 nan 0.000 0.432 224 W N 1.735 123.036 121.300 0.002 0.000 2.313 224 W HA -0.256 4.404 4.660 -0.000 0.000 0.293 224 W C 1.357 177.850 176.519 -0.043 0.000 1.216 224 W CA 1.416 58.755 57.345 -0.011 0.000 1.223 224 W CB -0.207 29.248 29.460 -0.008 0.000 1.138 224 W HN 0.237 nan 8.180 nan 0.000 0.535 225 I N 1.640 122.050 120.570 -0.267 0.000 2.226 225 I HA -0.365 3.805 4.170 -0.000 0.000 0.245 225 I C 2.858 178.766 176.117 -0.350 0.000 1.100 225 I CA 1.989 63.058 61.300 -0.385 0.000 1.374 225 I CB -0.750 37.159 38.000 -0.153 0.000 1.057 225 I HN 0.031 nan 8.210 nan 0.000 0.413 226 S N 0.578 116.152 115.700 -0.210 0.000 2.336 226 S HA -0.094 4.376 4.470 -0.000 0.000 0.216 226 S C 1.960 176.443 174.600 -0.195 0.000 1.032 226 S CA 0.852 58.955 58.200 -0.162 0.000 0.973 226 S CB -0.978 62.172 63.200 -0.084 0.000 0.888 226 S HN 0.187 nan 8.310 nan 0.000 0.455 227 V N 2.893 122.711 119.914 -0.161 0.000 2.909 227 V HA -0.111 4.009 4.120 -0.000 0.000 0.265 227 V C 2.472 178.421 176.094 -0.241 0.000 1.128 227 V CA 1.807 64.030 62.300 -0.128 0.000 1.149 227 V CB -1.080 30.740 31.823 -0.006 0.000 0.725 227 V HN 0.892 nan 8.190 nan 0.000 0.511 228 S N -1.862 113.543 115.700 -0.491 0.000 2.687 228 S HA 0.325 4.795 4.470 -0.000 0.000 0.247 228 S C 1.409 175.756 174.600 -0.423 0.000 1.050 228 S CA 0.505 58.352 58.200 -0.589 0.000 1.063 228 S CB 0.813 63.189 63.200 -1.373 0.000 1.039 228 S HN 1.094 nan 8.310 nan 0.000 0.580 229 G N 2.239 110.825 108.800 -0.357 0.000 2.395 229 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.300 229 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.300 229 G C 0.745 175.512 174.900 -0.221 0.000 0.998 229 G CA 0.580 45.537 45.100 -0.239 0.000 1.046 229 G HN 1.444 nan 8.290 nan 0.000 0.513 230 V N -3.452 116.290 119.914 -0.287 0.000 3.041 230 V HA 0.419 4.538 4.120 -0.000 0.000 0.260 230 V C 2.308 178.323 176.094 -0.131 0.000 1.105 230 V CA 1.819 64.007 62.300 -0.186 0.000 1.125 230 V CB -0.148 31.564 31.823 -0.184 0.000 0.730 230 V HN 1.390 nan 8.190 nan 0.000 0.479 231 A N 0.279 123.011 122.820 -0.146 0.000 2.281 231 A HA 0.113 4.432 4.320 -0.000 0.000 0.231 231 A C 1.209 178.744 177.584 -0.082 0.000 1.317 231 A CA 0.679 52.654 52.037 -0.103 0.000 0.959 231 A CB -0.732 18.205 19.000 -0.104 0.000 0.900 231 A HN 0.564 nan 8.150 nan 0.000 0.497 232 D N -0.260 120.092 120.400 -0.080 0.000 2.369 232 D HA 0.072 4.711 4.640 -0.000 0.000 0.211 232 D C -0.497 175.770 176.300 -0.055 0.000 1.077 232 D CA 0.392 54.353 54.000 -0.064 0.000 0.842 232 D CB 0.665 41.426 40.800 -0.064 0.000 0.947 232 D HN 0.419 nan 8.370 nan 0.000 0.509 233 D N 0.279 120.644 120.400 -0.059 0.000 2.613 233 D HA 0.067 4.707 4.640 -0.000 0.000 0.230 233 D C -1.917 174.347 176.300 -0.060 0.000 1.365 233 D CA -1.485 52.481 54.000 -0.057 0.000 0.976 233 D CB 2.576 43.340 40.800 -0.060 0.000 1.415 233 D HN -0.221 nan 8.370 nan 0.000 0.589 234 P HA -0.167 nan 4.420 nan 0.000 0.217 234 P C 0.516 177.780 177.300 -0.060 0.000 1.151 234 P CA 0.995 64.066 63.100 -0.049 0.000 0.849 234 P CB 0.245 31.920 31.700 -0.041 0.000 0.787 235 N N -0.048 118.604 118.700 -0.080 0.000 2.466 235 N HA 0.013 4.753 4.740 -0.000 0.000 0.211 235 N C 0.019 175.411 175.510 -0.197 0.000 1.256 235 N CA -0.108 52.868 53.050 -0.123 0.000 0.840 235 N CB -0.416 37.998 38.487 -0.121 0.000 1.079 235 N HN 0.154 nan 8.380 nan 0.000 0.466 236 N N 0.420 119.039 118.700 -0.136 0.000 2.479 236 N HA 0.123 4.862 4.740 -0.000 0.000 0.285 236 N C -0.794 174.686 175.510 -0.050 0.000 1.075 236 N CA -0.220 52.754 53.050 -0.126 0.000 0.967 236 N CB 0.556 39.007 38.487 -0.060 0.000 1.137 236 N HN 0.094 nan 8.380 nan 0.000 0.472 237 Y N 2.361 122.697 120.300 0.060 0.000 2.605 237 Y HA -0.053 4.497 4.550 -0.000 0.000 0.336 237 Y C 1.569 177.535 175.900 0.109 0.000 1.111 237 Y CA -0.672 57.487 58.100 0.098 0.000 1.422 237 Y CB 0.654 39.187 38.460 0.121 0.000 1.193 237 Y HN 0.517 nan 8.280 nan 0.000 0.526 238 L N 4.363 125.742 121.223 0.259 0.000 2.064 238 L HA -0.221 4.119 4.340 -0.000 0.000 0.216 238 L C -0.181 176.733 176.870 0.073 0.000 1.077 238 L CA 1.861 56.748 54.840 0.078 0.000 0.766 238 L CB -0.458 41.582 42.059 -0.032 0.000 0.890 238 L HN 0.369 nan 8.230 nan 0.000 0.435 239 F N -0.564 119.584 119.950 0.329 0.000 2.458 239 F HA 0.469 4.995 4.527 -0.000 0.000 0.336 239 F C 0.448 176.388 175.800 0.233 0.000 1.114 239 F CA -0.643 57.517 58.000 0.265 0.000 0.987 239 F CB 0.925 39.949 39.000 0.040 0.000 1.130 239 F HN 0.090 nan 8.300 nan 0.000 0.458 240 C N 1.747 121.329 119.300 0.470 0.000 3.171 240 C HA 0.812 5.272 4.460 -0.000 0.000 0.308 240 C C -0.238 174.907 174.990 0.258 0.000 1.334 240 C CA -1.553 57.658 59.018 0.322 0.000 1.473 240 C CB 1.774 29.696 27.740 0.304 0.000 1.866 240 C HN 1.009 nan 8.230 nan 0.000 0.465 241 R N 1.325 121.923 120.500 0.162 0.000 2.774 241 R HA 0.701 5.041 4.340 -0.000 0.000 0.269 241 R C -0.840 175.550 176.300 0.149 0.000 1.068 241 R CA -0.351 55.815 56.100 0.110 0.000 1.180 241 R CB 0.204 30.546 30.300 0.069 0.000 1.077 241 R HN 0.613 nan 8.270 nan 0.000 0.513 242 V N 0.879 120.859 119.914 0.110 0.000 2.823 242 V HA 0.454 4.574 4.120 -0.000 0.000 0.312 242 V C -0.259 175.880 176.094 0.075 0.000 1.072 242 V CA -0.974 61.398 62.300 0.121 0.000 0.937 242 V CB 2.176 34.076 31.823 0.128 0.000 1.013 242 V HN 0.756 nan 8.190 nan 0.000 0.430 243 R N 2.294 122.835 120.500 0.068 0.000 2.758 243 R HA 0.466 4.806 4.340 -0.000 0.000 0.265 243 R C 1.030 177.356 176.300 0.043 0.000 1.016 243 R CA -0.871 55.258 56.100 0.048 0.000 1.040 243 R CB 1.282 31.608 30.300 0.043 0.000 1.152 243 R HN 0.639 nan 8.270 nan 0.000 0.503 244 K N 0.945 121.365 120.400 0.034 0.000 2.117 244 K HA -0.314 4.006 4.320 -0.000 0.000 0.215 244 K C 1.279 177.898 176.600 0.031 0.000 1.053 244 K CA 2.536 58.841 56.287 0.030 0.000 0.935 244 K CB -0.449 32.066 32.500 0.024 0.000 0.719 244 K HN 0.582 nan 8.250 nan 0.000 0.460 245 N N 0.186 118.905 118.700 0.032 0.000 2.520 245 N HA -0.043 4.697 4.740 -0.000 0.000 0.185 245 N C 0.918 176.451 175.510 0.037 0.000 1.068 245 N CA 1.061 54.129 53.050 0.030 0.000 0.911 245 N CB -0.092 38.411 38.487 0.026 0.000 0.961 245 N HN 0.388 nan 8.380 nan 0.000 0.446 246 G N -1.230 107.599 108.800 0.048 0.000 2.204 246 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 246 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 246 G C -0.663 174.279 174.900 0.069 0.000 1.062 246 G CA 0.183 45.321 45.100 0.063 0.000 0.798 246 G HN 0.331 nan 8.290 nan 0.000 0.496 247 V N 0.074 120.027 119.914 0.066 0.000 2.604 247 V HA 0.847 4.967 4.120 -0.000 0.000 0.305 247 V C 1.070 177.211 176.094 0.078 0.000 1.043 247 V CA -0.374 61.959 62.300 0.055 0.000 0.888 247 V CB 1.412 33.255 31.823 0.033 0.000 0.995 247 V HN 1.176 nan 8.190 nan 0.000 0.429 248 A N 3.445 126.305 122.820 0.067 0.000 2.250 248 A HA 0.665 4.985 4.320 -0.000 0.000 0.284 248 A C 0.739 178.370 177.584 0.079 0.000 1.269 248 A CA 0.640 52.732 52.037 0.093 0.000 0.834 248 A CB 0.009 18.982 19.000 -0.044 0.000 1.146 248 A HN 2.149 nan 8.150 nan 0.000 0.509 249 A N -1.331 121.541 122.820 0.087 0.000 2.942 249 A HA 0.530 4.850 4.320 -0.000 0.000 0.229 249 A C -2.596 175.038 177.584 0.083 0.000 1.326 249 A CA -0.656 51.426 52.037 0.075 0.000 1.355 249 A CB -0.792 18.261 19.000 0.088 0.000 1.231 249 A HN 0.496 nan 8.150 nan 0.000 0.851 250 P HA 0.314 nan 4.420 nan 0.000 0.270 250 P C 0.380 177.714 177.300 0.057 0.000 1.216 250 P CA 0.676 63.805 63.100 0.049 0.000 0.788 250 P CB 0.611 32.303 31.700 -0.013 0.000 0.883 251 S N -0.826 114.911 115.700 0.062 0.000 2.615 251 S HA 0.647 5.117 4.470 -0.000 0.000 0.268 251 S C -1.029 173.548 174.600 -0.038 0.000 1.146 251 S CA 0.036 58.263 58.200 0.045 0.000 0.818 251 S CB 0.603 63.869 63.200 0.110 0.000 1.111 251 S HN 0.376 nan 8.310 nan 0.000 0.465 252 A N 0.521 123.289 122.820 -0.088 0.000 2.701 252 A HA 0.387 4.707 4.320 -0.000 0.000 0.241 252 A C 0.900 178.378 177.584 -0.176 0.000 1.231 252 A CA 0.893 52.772 52.037 -0.264 0.000 1.003 252 A CB -0.119 18.766 19.000 -0.191 0.000 1.281 252 A HN 1.272 nan 8.150 nan 0.000 0.600 253 T N -4.023 110.528 114.554 -0.005 0.000 3.016 253 T HA 0.385 4.735 4.350 -0.000 0.000 0.271 253 T C 0.366 175.168 174.700 0.170 0.000 0.968 253 T CA 0.601 62.741 62.100 0.067 0.000 0.891 253 T CB 0.216 69.106 68.868 0.037 0.000 1.149 253 T HN 0.377 nan 8.240 nan 0.000 0.524 254 S N 1.247 117.090 115.700 0.239 0.000 2.707 254 S HA 0.477 4.946 4.470 -0.000 0.000 0.303 254 S C -0.877 173.914 174.600 0.318 0.000 1.132 254 S CA -0.677 57.662 58.200 0.232 0.000 1.046 254 S CB 1.235 64.517 63.200 0.137 0.000 1.004 254 S HN 0.450 nan 8.310 nan 0.000 0.483 255 Q N 2.077 121.952 119.800 0.125 0.000 2.256 255 Q HA 0.443 4.782 4.340 -0.000 0.000 0.232 255 Q C -0.595 175.378 176.000 -0.046 0.000 0.965 255 Q CA -0.878 54.808 55.803 -0.195 0.000 0.908 255 Q CB 0.783 29.228 28.738 -0.489 0.000 1.209 255 Q HN 0.589 nan 8.270 nan 0.000 0.489 256 L N 1.174 122.364 121.223 -0.056 0.000 2.367 256 L HA 0.124 4.464 4.340 -0.000 0.000 0.275 256 L C -0.058 176.774 176.870 -0.064 0.000 1.129 256 L CA 0.547 55.372 54.840 -0.025 0.000 0.839 256 L CB 1.144 43.193 42.059 -0.018 0.000 1.133 256 L HN 0.679 nan 8.230 nan 0.000 0.453 257 S N 2.303 117.978 115.700 -0.043 0.000 2.558 257 S HA -0.006 4.464 4.470 -0.000 0.000 0.288 257 S C 1.469 176.036 174.600 -0.055 0.000 1.318 257 S CA 0.233 58.413 58.200 -0.034 0.000 1.056 257 S CB 0.456 63.647 63.200 -0.015 0.000 0.853 257 S HN 0.890 nan 8.310 nan 0.000 0.505 258 T N 2.867 117.406 114.554 -0.024 0.000 2.915 258 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 258 T C 1.769 176.462 174.700 -0.012 0.000 1.071 258 T CA 1.024 63.114 62.100 -0.016 0.000 1.132 258 T CB -0.309 68.576 68.868 0.029 0.000 0.878 258 T HN 0.656 nan 8.240 nan 0.000 0.479 259 R N 2.019 122.517 120.500 -0.004 0.000 2.120 259 R HA 0.183 4.523 4.340 -0.000 0.000 0.234 259 R C 2.424 178.710 176.300 -0.024 0.000 1.123 259 R CA 1.429 57.529 56.100 0.001 0.000 0.975 259 R CB -1.047 29.257 30.300 0.007 0.000 0.866 259 R HN 0.505 nan 8.270 nan 0.000 0.446 260 A N 0.088 122.870 122.820 -0.062 0.000 1.897 260 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 260 A C 2.125 179.596 177.584 -0.188 0.000 1.181 260 A CA 1.166 53.139 52.037 -0.107 0.000 0.620 260 A CB -0.457 18.470 19.000 -0.121 0.000 0.821 260 A HN 0.327 nan 8.150 nan 0.000 0.443 261 L N -0.247 120.828 121.223 -0.248 0.000 2.083 261 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 261 L C 2.489 179.319 176.870 -0.066 0.000 1.083 261 L CA 1.628 56.216 54.840 -0.419 0.000 0.752 261 L CB -0.616 41.233 42.059 -0.351 0.000 0.899 261 L HN 0.448 nan 8.230 nan 0.000 0.433 262 E N 0.063 120.301 120.200 0.063 0.000 2.153 262 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 262 E C 2.281 178.977 176.600 0.159 0.000 0.988 262 E CA 0.977 57.485 56.400 0.180 0.000 0.811 262 E CB -0.317 29.441 29.700 0.097 0.000 0.746 262 E HN 0.595 nan 8.360 nan 0.000 0.466 263 G N 1.944 110.772 108.800 0.047 0.000 2.433 263 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 263 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 263 G C 1.637 176.563 174.900 0.044 0.000 1.186 263 G CA 0.654 45.776 45.100 0.037 0.000 0.779 263 G HN 0.111 nan 8.290 nan 0.000 0.543 264 I N -0.137 120.390 120.570 -0.071 0.000 2.145 264 I HA -0.278 3.892 4.170 -0.000 0.000 0.244 264 I C 2.567 178.691 176.117 0.012 0.000 1.075 264 I CA 1.340 62.566 61.300 -0.123 0.000 1.332 264 I CB -0.377 37.389 38.000 -0.391 0.000 1.033 264 I HN 0.115 nan 8.210 nan 0.000 0.410 265 F N 1.134 121.138 119.950 0.091 0.000 2.069 265 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 265 F C 2.634 178.631 175.800 0.329 0.000 1.113 265 F CA 1.817 59.927 58.000 0.183 0.000 1.214 265 F CB -0.385 38.705 39.000 0.150 0.000 0.978 265 F HN 0.117 nan 8.300 nan 0.000 0.474 266 E N 0.470 120.918 120.200 0.413 0.000 2.023 266 E HA -0.262 4.087 4.350 -0.000 0.000 0.196 266 E C 2.420 179.203 176.600 0.304 0.000 1.003 266 E CA 1.133 57.716 56.400 0.306 0.000 0.809 266 E CB -0.721 29.083 29.700 0.174 0.000 0.755 266 E HN 0.406 nan 8.360 nan 0.000 0.449 267 A N 1.603 124.551 122.820 0.213 0.000 1.896 267 A HA -0.264 4.055 4.320 -0.000 0.000 0.220 267 A C 2.495 180.216 177.584 0.228 0.000 1.206 267 A CA 2.634 54.771 52.037 0.166 0.000 0.647 267 A CB -1.417 17.639 19.000 0.094 0.000 0.828 267 A HN 0.305 nan 8.150 nan 0.000 0.455 268 T N -1.426 113.308 114.554 0.300 0.000 2.929 268 T HA -0.135 4.215 4.350 -0.000 0.000 0.271 268 T C 1.760 176.822 174.700 0.604 0.000 1.085 268 T CA 1.321 63.662 62.100 0.402 0.000 1.125 268 T CB -0.395 68.701 68.868 0.381 0.000 0.874 268 T HN 0.682 nan 8.240 nan 0.000 0.494 269 H N 1.176 120.530 119.070 0.472 0.000 2.372 269 H HA 0.149 4.705 4.556 -0.000 0.000 0.301 269 H C 2.532 177.934 175.328 0.123 0.000 1.065 269 H CA 0.786 56.907 56.048 0.122 0.000 1.364 269 H CB 0.097 29.801 29.762 -0.096 0.000 1.406 269 H HN 0.167 nan 8.280 nan 0.000 0.521 270 R N 0.539 121.155 120.500 0.193 0.000 2.080 270 R HA -0.125 4.215 4.340 -0.000 0.000 0.236 270 R C 2.380 178.699 176.300 0.032 0.000 1.137 270 R CA 0.788 56.947 56.100 0.098 0.000 0.943 270 R CB -0.531 29.836 30.300 0.111 0.000 0.846 270 R HN 0.287 nan 8.270 nan 0.000 0.431 271 L N 1.237 122.502 121.223 0.070 0.000 2.283 271 L HA -0.218 4.122 4.340 -0.000 0.000 0.217 271 L C 1.692 178.537 176.870 -0.042 0.000 1.104 271 L CA 1.869 56.732 54.840 0.037 0.000 0.772 271 L CB -0.324 41.789 42.059 0.091 0.000 0.899 271 L HN 0.288 nan 8.230 nan 0.000 0.439 272 I N -3.749 116.750 120.570 -0.117 0.000 4.197 272 I HA -0.110 4.059 4.170 -0.000 0.000 0.307 272 I C 0.687 176.408 176.117 -0.660 0.000 1.236 272 I CA 0.073 61.143 61.300 -0.384 0.000 1.321 272 I CB 0.177 37.897 38.000 -0.466 0.000 1.309 272 I HN -0.041 nan 8.210 nan 0.000 0.450 273 Y N 1.730 121.844 120.300 -0.310 0.000 2.681 273 Y HA 0.536 5.086 4.550 -0.000 0.000 0.267 273 Y C 1.318 177.118 175.900 -0.167 0.000 1.166 273 Y CA 0.025 57.947 58.100 -0.297 0.000 1.209 273 Y CB 0.206 38.341 38.460 -0.542 0.000 1.161 273 Y HN 0.204 nan 8.280 nan 0.000 0.534 274 G N 1.341 110.119 108.800 -0.037 0.000 2.528 274 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.262 274 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.262 274 G C -0.059 174.865 174.900 0.040 0.000 1.200 274 G CA -0.426 44.675 45.100 0.002 0.000 0.951 274 G HN 0.672 nan 8.290 nan 0.000 0.566 275 A N -0.077 122.770 122.820 0.045 0.000 2.295 275 A HA 0.728 5.048 4.320 -0.000 0.000 0.318 275 A C 0.521 178.147 177.584 0.069 0.000 1.134 275 A CA 0.652 52.723 52.037 0.057 0.000 0.827 275 A CB 0.992 20.015 19.000 0.038 0.000 1.136 275 A HN 1.187 nan 8.150 nan 0.000 0.493 276 K N 1.908 122.351 120.400 0.072 0.000 2.351 276 K HA 0.044 4.363 4.320 -0.000 0.000 0.287 276 K C -0.166 176.453 176.600 0.032 0.000 1.068 276 K CA 0.003 56.324 56.287 0.056 0.000 0.998 276 K CB -0.099 32.422 32.500 0.035 0.000 0.968 276 K HN 0.788 nan 8.250 nan 0.000 0.464 277 D N 3.107 123.525 120.400 0.031 0.000 2.601 277 D HA -0.190 4.450 4.640 -0.000 0.000 0.229 277 D C -0.441 175.865 176.300 0.010 0.000 1.140 277 D CA 0.499 54.511 54.000 0.019 0.000 0.862 277 D CB 0.628 41.438 40.800 0.017 0.000 1.192 277 D HN 0.454 nan 8.370 nan 0.000 0.480 278 D N 2.309 122.714 120.400 0.008 0.000 2.374 278 D HA 0.076 4.715 4.640 -0.000 0.000 0.240 278 D C -0.370 175.931 176.300 0.001 0.000 1.229 278 D CA 0.061 54.063 54.000 0.004 0.000 0.895 278 D CB 0.390 41.193 40.800 0.005 0.000 1.046 278 D HN 0.277 nan 8.370 nan 0.000 0.498 279 S N 1.867 117.565 115.700 -0.004 0.000 2.744 279 S HA 0.260 4.730 4.470 -0.000 0.000 0.265 279 S C 1.399 175.992 174.600 -0.010 0.000 1.065 279 S CA 0.855 59.052 58.200 -0.005 0.000 1.191 279 S CB 0.119 63.317 63.200 -0.004 0.000 1.150 279 S HN 0.677 nan 8.310 nan 0.000 0.646 280 G N 1.603 110.394 108.800 -0.015 0.000 2.412 280 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.252 280 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.252 280 G C 0.100 174.979 174.900 -0.034 0.000 1.038 280 G CA 0.730 45.817 45.100 -0.022 0.000 0.628 280 G HN 0.622 nan 8.290 nan 0.000 0.531 281 Q N 0.684 120.466 119.800 -0.030 0.000 2.540 281 Q HA 0.411 4.750 4.340 -0.000 0.000 0.256 281 Q C 1.063 177.020 176.000 -0.071 0.000 1.084 281 Q CA 0.115 55.896 55.803 -0.036 0.000 0.956 281 Q CB 0.512 29.242 28.738 -0.012 0.000 1.303 281 Q HN 0.549 nan 8.270 nan 0.000 0.509 282 R N -0.128 120.306 120.500 -0.110 0.000 2.517 282 R HA 0.139 4.479 4.340 -0.000 0.000 0.250 282 R C -0.243 175.957 176.300 -0.167 0.000 1.213 282 R CA -0.579 55.363 56.100 -0.262 0.000 1.146 282 R CB 0.250 30.234 30.300 -0.527 0.000 1.279 282 R HN 0.673 nan 8.270 nan 0.000 0.597 283 Y N -0.448 119.825 120.300 -0.045 0.000 3.152 283 Y HA -0.239 4.310 4.550 -0.000 0.000 0.212 283 Y C 0.968 176.813 175.900 -0.091 0.000 1.198 283 Y CA -0.231 57.834 58.100 -0.058 0.000 1.220 283 Y CB -1.652 36.787 38.460 -0.036 0.000 1.326 283 Y HN 0.475 nan 8.280 nan 0.000 0.562 284 L N -0.542 120.659 121.223 -0.037 0.000 2.591 284 L HA 0.398 4.738 4.340 -0.000 0.000 0.228 284 L C 1.116 177.845 176.870 -0.234 0.000 1.133 284 L CA 0.654 55.445 54.840 -0.081 0.000 0.880 284 L CB 0.197 42.223 42.059 -0.056 0.000 1.033 284 L HN 0.431 nan 8.230 nan 0.000 0.450 285 A N -2.147 120.471 122.820 -0.337 0.000 2.594 285 A HA 0.394 4.713 4.320 -0.000 0.000 0.296 285 A C -1.428 175.933 177.584 -0.372 0.000 1.056 285 A CA -0.767 50.745 52.037 -0.875 0.000 0.693 285 A CB 0.384 18.953 19.000 -0.719 0.000 1.278 285 A HN 0.021 nan 8.150 nan 0.000 0.408 286 W N 1.623 122.719 121.300 -0.341 0.000 2.687 286 W HA 0.237 4.897 4.660 -0.000 0.000 0.330 286 W C 0.962 177.430 176.519 -0.084 0.000 1.099 286 W CA 1.348 58.657 57.345 -0.060 0.000 1.337 286 W CB -0.459 29.139 29.460 0.229 0.000 1.164 286 W HN 1.199 nan 8.180 nan 0.000 0.568 287 S N -0.137 115.525 115.700 -0.064 0.000 2.819 287 S HA 0.673 5.142 4.470 -0.000 0.000 0.299 287 S C 0.920 175.167 174.600 -0.589 0.000 1.192 287 S CA -0.372 57.750 58.200 -0.130 0.000 0.847 287 S CB 1.158 64.383 63.200 0.041 0.000 1.224 287 S HN 0.563 nan 8.310 nan 0.000 0.537 288 G N 0.319 109.025 108.800 -0.156 0.000 2.513 288 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 288 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 288 G C 1.035 175.840 174.900 -0.159 0.000 1.160 288 G CA 1.585 46.651 45.100 -0.057 0.000 0.767 288 G HN 0.831 nan 8.290 nan 0.000 0.571 289 H N 0.075 119.023 119.070 -0.203 0.000 2.551 289 H HA 0.230 4.786 4.556 -0.000 0.000 0.266 289 H C 2.785 177.979 175.328 -0.223 0.000 0.964 289 H CA 0.662 56.617 56.048 -0.154 0.000 1.180 289 H CB 0.260 30.008 29.762 -0.023 0.000 1.408 289 H HN 0.298 nan 8.280 nan 0.000 0.563 290 S N 0.166 115.698 115.700 -0.280 0.000 2.392 290 S HA -0.293 4.177 4.470 -0.000 0.000 0.232 290 S C 2.431 176.974 174.600 -0.096 0.000 1.041 290 S CA 1.096 59.180 58.200 -0.193 0.000 1.026 290 S CB -0.373 62.657 63.200 -0.282 0.000 0.845 290 S HN 0.623 nan 8.310 nan 0.000 0.465 291 A N 1.836 124.544 122.820 -0.186 0.000 1.877 291 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 291 A C 2.202 179.738 177.584 -0.080 0.000 1.186 291 A CA 1.303 53.360 52.037 0.032 0.000 0.620 291 A CB -0.469 18.529 19.000 -0.003 0.000 0.822 291 A HN 0.416 nan 8.150 nan 0.000 0.443 292 R N -0.691 119.675 120.500 -0.224 0.000 2.088 292 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 292 R C 2.306 178.459 176.300 -0.246 0.000 1.136 292 R CA 1.755 57.672 56.100 -0.304 0.000 0.926 292 R CB -0.976 29.039 30.300 -0.474 0.000 0.837 292 R HN 0.524 nan 8.270 nan 0.000 0.429 293 V N 0.591 120.387 119.914 -0.197 0.000 2.287 293 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 293 V C 2.009 178.082 176.094 -0.036 0.000 1.053 293 V CA 2.497 64.729 62.300 -0.113 0.000 1.027 293 V CB -1.158 30.665 31.823 0.001 0.000 0.646 293 V HN 0.474 nan 8.190 nan 0.000 0.447 294 G N -0.343 108.472 108.800 0.025 0.000 2.491 294 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 294 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 294 G C 1.833 176.782 174.900 0.081 0.000 1.180 294 G CA 1.607 46.768 45.100 0.101 0.000 0.774 294 G HN 1.014 nan 8.290 nan 0.000 0.562 295 A N 1.100 123.900 122.820 -0.034 0.000 1.902 295 A HA 0.256 4.576 4.320 -0.000 0.000 0.217 295 A C 2.864 180.381 177.584 -0.110 0.000 1.181 295 A CA 2.389 54.280 52.037 -0.244 0.000 0.623 295 A CB -0.918 17.739 19.000 -0.572 0.000 0.818 295 A HN 0.943 nan 8.150 nan 0.000 0.443 296 A N -0.105 122.677 122.820 -0.063 0.000 1.892 296 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 296 A C 2.259 179.833 177.584 -0.015 0.000 1.188 296 A CA 1.938 53.971 52.037 -0.007 0.000 0.631 296 A CB -0.512 18.448 19.000 -0.066 0.000 0.822 296 A HN 0.571 nan 8.150 nan 0.000 0.447 297 R N -0.437 120.059 120.500 -0.007 0.000 2.075 297 R HA -0.114 4.226 4.340 -0.000 0.000 0.230 297 R C 1.902 178.214 176.300 0.020 0.000 1.140 297 R CA 1.528 57.634 56.100 0.009 0.000 0.928 297 R CB -0.540 29.774 30.300 0.023 0.000 0.834 297 R HN 0.495 nan 8.270 nan 0.000 0.429 298 D N 0.438 120.863 120.400 0.042 0.000 2.203 298 D HA -0.231 4.409 4.640 -0.000 0.000 0.199 298 D C 1.849 178.168 176.300 0.031 0.000 0.997 298 D CA 1.580 55.614 54.000 0.058 0.000 0.863 298 D CB -0.122 40.756 40.800 0.129 0.000 0.928 298 D HN 0.323 nan 8.370 nan 0.000 0.458 299 M N 0.280 119.884 119.600 0.007 0.000 2.200 299 M HA -0.066 4.414 4.480 -0.000 0.000 0.265 299 M C 2.387 178.692 176.300 0.008 0.000 1.066 299 M CA 1.020 56.322 55.300 0.003 0.000 1.127 299 M CB -0.098 32.501 32.600 -0.002 0.000 1.379 299 M HN -0.036 nan 8.290 nan 0.000 0.420 300 A N 0.991 123.813 122.820 0.004 0.000 1.865 300 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 300 A C 2.164 179.750 177.584 0.004 0.000 1.191 300 A CA 1.750 53.786 52.037 -0.001 0.000 0.623 300 A CB -0.673 18.322 19.000 -0.009 0.000 0.826 300 A HN 0.404 nan 8.150 nan 0.000 0.444 301 R N -0.588 119.918 120.500 0.009 0.000 2.080 301 R HA -0.117 4.222 4.340 -0.000 0.000 0.236 301 R C 2.354 178.662 176.300 0.013 0.000 1.137 301 R CA 1.326 57.433 56.100 0.012 0.000 0.943 301 R CB -0.589 29.722 30.300 0.018 0.000 0.846 301 R HN 0.502 nan 8.270 nan 0.000 0.431 302 A N 0.145 122.976 122.820 0.017 0.000 2.186 302 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 302 A C 1.531 179.122 177.584 0.012 0.000 1.159 302 A CA 1.328 53.375 52.037 0.018 0.000 0.680 302 A CB -0.661 18.352 19.000 0.022 0.000 0.787 302 A HN 0.585 nan 8.150 nan 0.000 0.467 303 G N -1.947 106.858 108.800 0.009 0.000 2.137 303 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.237 303 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.237 303 G C 0.140 175.044 174.900 0.007 0.000 1.002 303 G CA 0.047 45.151 45.100 0.007 0.000 0.702 303 G HN 0.915 nan 8.290 nan 0.000 0.515 304 V N 1.498 121.417 119.914 0.008 0.000 2.843 304 V HA 0.448 4.568 4.120 -0.000 0.000 0.305 304 V C 1.525 177.626 176.094 0.011 0.000 1.065 304 V CA 0.281 62.587 62.300 0.010 0.000 1.116 304 V CB 1.218 33.048 31.823 0.012 0.000 0.968 304 V HN 1.042 nan 8.190 nan 0.000 0.487 305 S N 4.621 120.329 115.700 0.012 0.000 2.608 305 S HA 0.307 4.777 4.470 -0.000 0.000 0.261 305 S C 1.119 175.731 174.600 0.019 0.000 1.314 305 S CA -0.660 57.548 58.200 0.012 0.000 0.992 305 S CB 0.634 63.842 63.200 0.012 0.000 0.935 305 S HN 0.441 nan 8.310 nan 0.000 0.564 306 I N 1.865 122.444 120.570 0.015 0.000 2.142 306 I HA -0.053 4.117 4.170 -0.000 0.000 0.240 306 I C -0.355 175.789 176.117 0.044 0.000 1.078 306 I CA 0.949 62.262 61.300 0.021 0.000 1.343 306 I CB -2.793 35.213 38.000 0.009 0.000 1.046 306 I HN 0.576 nan 8.210 nan 0.000 0.405 307 P HA -0.158 nan 4.420 nan 0.000 0.221 307 P C 1.289 178.619 177.300 0.049 0.000 1.145 307 P CA 1.484 64.610 63.100 0.043 0.000 0.795 307 P CB -0.059 31.657 31.700 0.028 0.000 0.775 308 E N -0.672 119.554 120.200 0.044 0.000 2.190 308 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 308 E C 2.171 178.810 176.600 0.064 0.000 0.978 308 E CA 0.375 56.798 56.400 0.039 0.000 0.839 308 E CB -0.154 29.560 29.700 0.024 0.000 0.787 308 E HN 0.286 nan 8.360 nan 0.000 0.473 309 I N 0.685 121.314 120.570 0.098 0.000 2.333 309 I HA -0.202 3.968 4.170 -0.000 0.000 0.246 309 I C 2.427 178.755 176.117 0.351 0.000 1.106 309 I CA 0.778 62.185 61.300 0.179 0.000 1.411 309 I CB -0.138 37.943 38.000 0.134 0.000 1.082 309 I HN 0.136 nan 8.210 nan 0.000 0.420 310 M N -0.113 119.669 119.600 0.302 0.000 2.108 310 M HA -0.236 4.244 4.480 -0.000 0.000 0.261 310 M C 2.375 178.802 176.300 0.212 0.000 1.066 310 M CA 1.671 57.219 55.300 0.414 0.000 1.107 310 M CB -0.521 32.224 32.600 0.242 0.000 1.356 310 M HN 0.250 nan 8.290 nan 0.000 0.406 311 Q N 0.125 119.984 119.800 0.099 0.000 2.084 311 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 311 Q C 2.168 178.129 176.000 -0.067 0.000 0.978 311 Q CA 2.000 57.807 55.803 0.007 0.000 0.844 311 Q CB -0.345 28.396 28.738 0.005 0.000 0.898 311 Q HN 0.578 nan 8.270 nan 0.000 0.426 312 A N -0.512 122.280 122.820 -0.048 0.000 2.015 312 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 312 A C 1.962 179.349 177.584 -0.328 0.000 1.163 312 A CA 1.590 53.547 52.037 -0.133 0.000 0.646 312 A CB -0.348 18.610 19.000 -0.069 0.000 0.806 312 A HN 0.426 nan 8.150 nan 0.000 0.448 313 G N -2.412 106.054 108.800 -0.556 0.000 3.159 313 G HA2 0.398 4.358 3.960 -0.000 0.000 0.232 313 G HA3 0.398 4.358 3.960 -0.000 0.000 0.232 313 G C 0.979 175.069 174.900 -1.350 0.000 1.116 313 G CA 0.450 44.675 45.100 -1.460 0.000 0.767 313 G HN 1.540 nan 8.290 nan 0.000 0.547 314 G N -0.491 107.905 108.800 -0.674 0.000 2.198 314 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 314 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 314 G C 0.097 174.800 174.900 -0.330 0.000 1.042 314 G CA -0.052 44.791 45.100 -0.427 0.000 0.791 314 G HN 0.257 nan 8.290 nan 0.000 0.502 315 W N -0.453 120.861 121.300 0.023 0.000 2.570 315 W HA 0.640 5.300 4.660 -0.000 0.000 0.337 315 W C 1.060 177.588 176.519 0.015 0.000 1.067 315 W CA -0.062 57.305 57.345 0.036 0.000 1.229 315 W CB 1.496 30.995 29.460 0.064 0.000 1.355 315 W HN 0.451 nan 8.180 nan 0.000 0.555 316 T N -1.352 113.343 114.554 0.235 0.000 3.200 316 T HA 0.160 4.510 4.350 -0.000 0.000 0.284 316 T C -0.390 174.370 174.700 0.101 0.000 1.009 316 T CA -0.413 61.766 62.100 0.131 0.000 0.907 316 T CB -0.484 68.431 68.868 0.079 0.000 1.120 316 T HN 0.451 nan 8.240 nan 0.000 0.534 317 N N -0.934 117.832 118.700 0.110 0.000 2.367 317 N HA 0.390 5.129 4.740 -0.000 0.000 0.278 317 N C 0.554 176.068 175.510 0.006 0.000 1.117 317 N CA -0.893 52.184 53.050 0.045 0.000 0.867 317 N CB 1.579 40.081 38.487 0.025 0.000 1.649 317 N HN -0.183 nan 8.380 nan 0.000 0.479 318 V N 1.724 121.631 119.914 -0.013 0.000 2.380 318 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 318 V C 1.450 177.489 176.094 -0.092 0.000 1.063 318 V CA 1.923 64.196 62.300 -0.045 0.000 1.055 318 V CB -1.003 30.800 31.823 -0.034 0.000 0.657 318 V HN 0.915 nan 8.190 nan 0.000 0.455 319 N N -0.258 118.393 118.700 -0.082 0.000 2.683 319 N HA 0.073 4.812 4.740 -0.000 0.000 0.256 319 N C 0.604 176.020 175.510 -0.158 0.000 1.270 319 N CA -0.115 52.871 53.050 -0.106 0.000 0.954 319 N CB 0.099 38.541 38.487 -0.074 0.000 1.289 319 N HN 0.340 nan 8.380 nan 0.000 0.508 320 I N -1.273 119.153 120.570 -0.239 0.000 5.139 320 I HA -0.055 4.115 4.170 -0.000 0.000 0.334 320 I C 1.570 177.316 176.117 -0.618 0.000 1.217 320 I CA 0.404 61.474 61.300 -0.384 0.000 1.448 320 I CB -0.127 37.700 38.000 -0.289 0.000 1.538 320 I HN -0.021 nan 8.210 nan 0.000 0.527 321 V N 1.309 120.891 119.914 -0.554 0.000 2.323 321 V HA -0.205 3.915 4.120 -0.000 0.000 0.244 321 V C 2.619 178.510 176.094 -0.338 0.000 1.041 321 V CA 1.454 63.388 62.300 -0.611 0.000 1.025 321 V CB -0.424 31.167 31.823 -0.387 0.000 0.656 321 V HN 0.250 nan 8.190 nan 0.000 0.451 322 M N 0.562 120.019 119.600 -0.238 0.000 2.149 322 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 322 M C 2.010 178.206 176.300 -0.173 0.000 1.064 322 M CA 1.656 56.861 55.300 -0.160 0.000 1.102 322 M CB -1.714 30.812 32.600 -0.124 0.000 1.369 322 M HN 0.418 nan 8.290 nan 0.000 0.408 323 N N -0.312 118.241 118.700 -0.245 0.000 2.149 323 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 323 N C 1.069 176.408 175.510 -0.284 0.000 1.019 323 N CA 1.109 53.992 53.050 -0.278 0.000 0.857 323 N CB -0.523 37.743 38.487 -0.369 0.000 0.997 323 N HN 0.302 nan 8.380 nan 0.000 0.426 324 Y N 0.376 120.500 120.300 -0.295 0.000 2.488 324 Y HA 0.255 4.805 4.550 -0.000 0.000 0.319 324 Y C 0.093 175.896 175.900 -0.162 0.000 1.212 324 Y CA -0.006 57.953 58.100 -0.234 0.000 1.273 324 Y CB -0.428 37.824 38.460 -0.347 0.000 1.074 324 Y HN -0.012 nan 8.280 nan 0.000 0.503 325 I N -0.893 119.666 120.570 -0.019 0.000 2.828 325 I HA 0.460 4.630 4.170 -0.000 0.000 0.302 325 I C -0.188 175.910 176.117 -0.031 0.000 1.101 325 I CA -1.064 60.224 61.300 -0.020 0.000 1.031 325 I CB 2.509 40.487 38.000 -0.036 0.000 1.231 325 I HN -0.177 nan 8.210 nan 0.000 0.427 326 R N 2.137 122.625 120.500 -0.021 0.000 2.416 326 R HA 0.153 4.493 4.340 -0.000 0.000 0.247 326 R C -0.214 176.078 176.300 -0.012 0.000 1.178 326 R CA -0.477 55.610 56.100 -0.023 0.000 1.278 326 R CB -0.018 30.266 30.300 -0.027 0.000 1.386 326 R HN 0.549 nan 8.270 nan 0.000 0.765 327 N N 0.946 119.640 118.700 -0.010 0.000 2.076 327 N HA -0.131 4.608 4.740 -0.000 0.000 0.205 327 N C 0.131 175.642 175.510 0.001 0.000 1.377 327 N CA 0.810 53.859 53.050 -0.002 0.000 0.850 327 N CB 0.310 38.794 38.487 -0.005 0.000 0.977 327 N HN 0.063 nan 8.380 nan 0.000 0.422 328 L N 1.426 122.652 121.223 0.006 0.000 3.187 328 L HA -0.241 4.099 4.340 -0.000 0.000 0.348 328 L C 0.843 177.716 176.870 0.006 0.000 1.142 328 L CA 1.401 56.246 54.840 0.008 0.000 0.826 328 L CB -0.349 41.715 42.059 0.007 0.000 1.209 328 L HN 0.373 nan 8.230 nan 0.000 0.589 329 D N 1.822 122.227 120.400 0.009 0.000 2.529 329 D HA 0.540 5.180 4.640 -0.000 0.000 0.273 329 D C 0.865 177.170 176.300 0.008 0.000 1.197 329 D CA -0.099 53.905 54.000 0.007 0.000 1.070 329 D CB 1.059 41.865 40.800 0.009 0.000 1.134 329 D HN 0.625 nan 8.370 nan 0.000 0.590 330 S N 0.105 115.809 115.700 0.007 0.000 3.927 330 S HA -0.297 4.173 4.470 -0.000 0.000 0.618 330 S C 1.193 175.797 174.600 0.006 0.000 2.201 330 S CA 1.436 59.640 58.200 0.007 0.000 4.160 330 S CB -1.018 62.188 63.200 0.010 0.000 0.266 330 S HN 0.712 nan 8.310 nan 0.000 0.760 331 E N 2.670 122.874 120.200 0.007 0.000 2.516 331 E HA -0.048 4.302 4.350 -0.000 0.000 0.206 331 E C 1.244 177.847 176.600 0.005 0.000 1.107 331 E CA 0.817 57.221 56.400 0.006 0.000 0.903 331 E CB -0.923 28.781 29.700 0.007 0.000 0.838 331 E HN 0.595 nan 8.360 nan 0.000 0.574 332 T N -0.521 114.037 114.554 0.005 0.000 3.205 332 T HA -0.294 4.056 4.350 -0.000 0.000 0.106 332 T C 0.800 175.503 174.700 0.005 0.000 1.675 332 T CA 0.965 63.068 62.100 0.004 0.000 0.770 332 T CB -1.040 67.829 68.868 0.002 0.000 0.894 332 T HN 0.573 nan 8.240 nan 0.000 0.387 333 G N -1.262 107.540 108.800 0.003 0.000 2.726 333 G HA2 0.681 4.641 3.960 -0.000 0.000 0.198 333 G HA3 0.681 4.641 3.960 -0.000 0.000 0.198 333 G C 0.544 175.444 174.900 0.001 0.000 1.195 333 G CA 0.670 45.772 45.100 0.003 0.000 0.951 333 G HN 1.629 nan 8.290 nan 0.000 0.532 334 A N -0.476 122.344 122.820 0.000 0.000 4.886 334 A HA -0.358 3.962 4.320 -0.000 0.000 0.374 334 A C 2.380 179.963 177.584 -0.002 0.000 1.480 334 A CA 3.808 55.845 52.037 -0.001 0.000 0.838 334 A CB -1.413 17.585 19.000 -0.003 0.000 1.453 334 A HN 1.156 nan 8.150 nan 0.000 0.433 335 M N -1.235 118.364 119.600 -0.003 0.000 2.103 335 M HA -0.198 4.282 4.480 -0.000 0.000 0.255 335 M C 2.218 178.517 176.300 -0.002 0.000 1.074 335 M CA 2.440 57.739 55.300 -0.003 0.000 1.090 335 M CB -2.077 30.521 32.600 -0.004 0.000 1.325 335 M HN 0.542 nan 8.290 nan 0.000 0.403 336 V N -0.279 119.635 119.914 -0.001 0.000 2.295 336 V HA -0.250 3.869 4.120 -0.000 0.000 0.246 336 V C 2.484 178.579 176.094 0.001 0.000 1.049 336 V CA 1.705 64.005 62.300 -0.000 0.000 1.024 336 V CB -0.737 31.086 31.823 0.001 0.000 0.648 336 V HN 0.440 nan 8.190 nan 0.000 0.447 337 R N -0.567 119.934 120.500 0.001 0.000 2.105 337 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 337 R C 2.231 178.532 176.300 0.001 0.000 1.135 337 R CA 1.384 57.485 56.100 0.002 0.000 0.967 337 R CB -0.540 29.762 30.300 0.002 0.000 0.861 337 R HN 0.332 nan 8.270 nan 0.000 0.442 338 L N 0.852 122.075 121.223 0.000 0.000 2.027 338 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 338 L C 2.063 178.933 176.870 -0.000 0.000 1.074 338 L CA 1.608 56.448 54.840 -0.000 0.000 0.745 338 L CB -0.391 41.668 42.059 -0.001 0.000 0.898 338 L HN 0.115 nan 8.230 nan 0.000 0.433 339 L N -1.040 120.182 121.223 -0.000 0.000 1.988 339 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 339 L C 2.407 179.277 176.870 0.000 0.000 1.071 339 L CA 1.403 56.242 54.840 -0.000 0.000 0.744 339 L CB -0.631 41.427 42.059 -0.001 0.000 0.893 339 L HN 0.265 nan 8.230 nan 0.000 0.433 340 E N -0.316 119.885 120.200 0.001 0.000 2.267 340 E HA -0.183 4.166 4.350 -0.000 0.000 0.197 340 E C 0.684 177.285 176.600 0.001 0.000 0.998 340 E CA 0.295 56.696 56.400 0.001 0.000 0.830 340 E CB -0.099 29.602 29.700 0.002 0.000 0.751 340 E HN 0.407 nan 8.360 nan 0.000 0.491 341 D N 0.000 120.401 120.400 0.001 0.000 6.856 341 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 341 D CA 0.000 54.001 54.000 0.001 0.000 0.868 341 D CB 0.000 40.801 40.800 0.001 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683