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 1nzb_1_F 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 0.000 174.608 174.600 0.014 0.000 1.055 20 S CA 0.000 58.205 58.200 0.009 0.000 1.107 20 S CB 0.000 63.203 63.200 0.004 0.000 0.593 21 D N 2.218 122.626 120.400 0.012 0.000 2.084 21 D HA -0.089 4.551 4.640 -0.000 0.000 0.196 21 D C 1.373 177.682 176.300 0.016 0.000 0.985 21 D CA 1.445 55.452 54.000 0.012 0.000 0.826 21 D CB 0.069 40.876 40.800 0.011 0.000 0.978 21 D HN 0.726 nan 8.370 nan 0.000 0.456 22 E N 0.442 120.652 120.200 0.017 0.000 2.130 22 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 22 E C 2.262 178.879 176.600 0.028 0.000 0.998 22 E CA 0.604 57.017 56.400 0.021 0.000 0.806 22 E CB 0.081 29.793 29.700 0.020 0.000 0.738 22 E HN 0.048 nan 8.360 nan 0.000 0.459 23 V N 1.597 121.528 119.914 0.029 0.000 2.270 23 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 23 V C 2.375 178.491 176.094 0.037 0.000 1.043 23 V CA 2.204 64.529 62.300 0.043 0.000 1.014 23 V CB -0.549 31.305 31.823 0.052 0.000 0.645 23 V HN 0.341 nan 8.190 nan 0.000 0.447 24 R N 0.375 120.888 120.500 0.022 0.000 2.237 24 R HA -0.123 4.217 4.340 -0.000 0.000 0.219 24 R C 2.114 178.412 176.300 -0.003 0.000 1.080 24 R CA 1.228 57.326 56.100 -0.003 0.000 0.995 24 R CB -0.300 29.997 30.300 -0.006 0.000 0.875 24 R HN 0.302 nan 8.270 nan 0.000 0.462 25 K N 1.137 121.546 120.400 0.016 0.000 2.166 25 K HA 0.006 4.326 4.320 -0.000 0.000 0.201 25 K C 1.269 177.894 176.600 0.041 0.000 1.052 25 K CA 0.692 56.993 56.287 0.023 0.000 0.969 25 K CB -0.042 32.472 32.500 0.023 0.000 0.761 25 K HN 0.163 nan 8.250 nan 0.000 0.459 26 N N 1.323 120.053 118.700 0.051 0.000 2.166 26 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 26 N C 1.734 177.309 175.510 0.109 0.000 1.019 26 N CA 0.724 53.820 53.050 0.078 0.000 0.856 26 N CB -0.095 38.438 38.487 0.078 0.000 0.993 26 N HN 0.061 nan 8.380 nan 0.000 0.426 27 L N 0.922 122.188 121.223 0.073 0.000 2.027 27 L HA 0.048 4.388 4.340 -0.000 0.000 0.206 27 L C 2.276 179.206 176.870 0.100 0.000 1.074 27 L CA 1.248 56.131 54.840 0.072 0.000 0.745 27 L CB -0.761 41.236 42.059 -0.103 0.000 0.898 27 L HN 0.142 nan 8.230 nan 0.000 0.433 28 M N -1.011 118.603 119.600 0.024 0.000 2.149 28 M HA -0.229 4.251 4.480 -0.000 0.000 0.261 28 M C 1.728 178.106 176.300 0.129 0.000 1.064 28 M CA 1.403 56.734 55.300 0.050 0.000 1.102 28 M CB -0.487 32.121 32.600 0.014 0.000 1.369 28 M HN 0.177 nan 8.290 nan 0.000 0.408 29 D N 0.210 120.682 120.400 0.120 0.000 2.123 29 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 29 D C 1.847 178.245 176.300 0.162 0.000 0.992 29 D CA 1.342 55.410 54.000 0.112 0.000 0.833 29 D CB -0.226 40.631 40.800 0.095 0.000 0.954 29 D HN 0.384 nan 8.370 nan 0.000 0.455 30 M N -0.677 119.090 119.600 0.278 0.000 2.064 30 M HA -0.160 4.320 4.480 -0.000 0.000 0.260 30 M C 1.780 178.321 176.300 0.401 0.000 1.073 30 M CA 1.309 56.844 55.300 0.392 0.000 1.124 30 M CB -0.112 32.828 32.600 0.567 0.000 1.326 30 M HN -0.137 nan 8.290 nan 0.000 0.410 31 F N 0.419 120.491 119.950 0.204 0.000 2.250 31 F HA -0.167 4.360 4.527 -0.000 0.000 0.301 31 F C 2.628 178.379 175.800 -0.082 0.000 1.077 31 F CA 1.526 59.580 58.000 0.089 0.000 1.348 31 F CB -0.898 38.191 39.000 0.148 0.000 1.040 31 F HN 0.246 nan 8.300 nan 0.000 0.509 32 R N 0.415 121.001 120.500 0.143 0.000 2.061 32 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 32 R C 0.680 176.939 176.300 -0.068 0.000 1.140 32 R CA 1.752 57.867 56.100 0.025 0.000 0.940 32 R CB -0.304 30.017 30.300 0.035 0.000 0.839 32 R HN 0.067 nan 8.270 nan 0.000 0.429 33 D N 0.935 121.293 120.400 -0.070 0.000 2.881 33 D HA 0.007 4.647 4.640 -0.000 0.000 0.240 33 D C 0.935 177.075 176.300 -0.266 0.000 1.249 33 D CA 0.006 53.914 54.000 -0.152 0.000 0.839 33 D CB 0.339 41.060 40.800 -0.132 0.000 1.042 33 D HN 0.414 nan 8.370 nan 0.000 0.475 34 R N -0.103 120.196 120.500 -0.335 0.000 2.159 34 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 34 R C 1.208 177.221 176.300 -0.478 0.000 1.131 34 R CA 0.943 56.709 56.100 -0.557 0.000 0.982 34 R CB -0.324 29.197 30.300 -1.298 0.000 0.868 34 R HN -0.002 nan 8.270 nan 0.000 0.453 35 Q N 0.630 120.211 119.800 -0.365 0.000 2.515 35 Q HA 0.118 4.458 4.340 -0.000 0.000 0.214 35 Q C 1.474 177.344 176.000 -0.218 0.000 0.971 35 Q CA 1.004 56.660 55.803 -0.244 0.000 0.952 35 Q CB 0.406 29.035 28.738 -0.182 0.000 0.999 35 Q HN 0.549 nan 8.270 nan 0.000 0.524 36 A N -0.758 121.838 122.820 -0.373 0.000 2.251 36 A HA 0.180 4.499 4.320 -0.000 0.000 0.209 36 A C 0.030 177.388 177.584 -0.376 0.000 1.187 36 A CA 0.120 51.907 52.037 -0.417 0.000 0.823 36 A CB 0.156 18.800 19.000 -0.593 0.000 0.846 36 A HN 0.259 nan 8.150 nan 0.000 0.486 37 F N -1.303 118.681 119.950 0.057 0.000 2.575 37 F HA 0.465 4.992 4.527 -0.000 0.000 0.330 37 F C 1.008 176.869 175.800 0.103 0.000 1.056 37 F CA -1.024 57.053 58.000 0.129 0.000 0.964 37 F CB 1.390 40.571 39.000 0.302 0.000 1.258 37 F HN -0.067 nan 8.300 nan 0.000 0.484 38 S N 0.814 116.713 115.700 0.331 0.000 2.560 38 S HA -0.042 4.428 4.470 -0.000 0.000 0.284 38 S C 1.180 175.878 174.600 0.163 0.000 1.327 38 S CA -0.253 58.056 58.200 0.183 0.000 1.055 38 S CB 0.515 63.825 63.200 0.183 0.000 0.868 38 S HN 0.804 nan 8.310 nan 0.000 0.506 39 E N 3.116 123.306 120.200 -0.016 0.000 2.338 39 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 39 E C 0.667 177.247 176.600 -0.034 0.000 1.007 39 E CA 1.117 57.489 56.400 -0.047 0.000 0.849 39 E CB -0.295 29.295 29.700 -0.184 0.000 0.774 39 E HN 0.840 nan 8.360 nan 0.000 0.506 40 H N 0.249 119.385 119.070 0.110 0.000 2.548 40 H HA 0.094 4.650 4.556 0.000 0.000 0.268 40 H C 1.369 176.722 175.328 0.042 0.000 0.975 40 H CA 1.327 57.416 56.048 0.067 0.000 1.195 40 H CB 0.422 30.210 29.762 0.044 0.000 1.397 40 H HN 0.226 nan 8.280 nan 0.000 0.572 41 T N -0.583 114.068 114.554 0.162 0.000 2.939 41 T HA -0.087 4.263 4.350 -0.000 0.000 0.254 41 T C 1.710 176.348 174.700 -0.103 0.000 1.041 41 T CA 0.313 62.423 62.100 0.017 0.000 1.142 41 T CB -0.066 68.800 68.868 -0.002 0.000 0.874 41 T HN 0.316 nan 8.240 nan 0.000 0.452 42 W N 2.238 123.519 121.300 -0.032 0.000 2.358 42 W HA 0.088 4.748 4.660 0.000 0.000 0.303 42 W C 2.458 178.954 176.519 -0.038 0.000 1.208 42 W CA 0.706 58.016 57.345 -0.059 0.000 1.274 42 W CB -0.250 29.178 29.460 -0.053 0.000 1.138 42 W HN 0.160 nan 8.180 nan 0.000 0.515 43 K N -0.615 119.861 120.400 0.127 0.000 2.044 43 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 43 K C 1.927 178.529 176.600 0.004 0.000 1.049 43 K CA 1.727 58.065 56.287 0.084 0.000 0.927 43 K CB -0.297 32.274 32.500 0.118 0.000 0.713 43 K HN -0.001 nan 8.250 nan 0.000 0.443 44 M N 0.456 120.031 119.600 -0.041 0.000 2.349 44 M HA -0.063 4.417 4.480 -0.000 0.000 0.266 44 M C 2.097 178.298 176.300 -0.165 0.000 1.076 44 M CA 0.934 56.175 55.300 -0.099 0.000 1.126 44 M CB -0.668 31.869 32.600 -0.106 0.000 1.392 44 M HN 0.263 nan 8.290 nan 0.000 0.440 45 L N 0.321 121.394 121.223 -0.251 0.000 1.994 45 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 45 L C 2.210 178.962 176.870 -0.198 0.000 1.071 45 L CA 1.358 56.001 54.840 -0.328 0.000 0.745 45 L CB -0.264 41.390 42.059 -0.675 0.000 0.892 45 L HN 0.218 nan 8.230 nan 0.000 0.431 46 L N -0.938 120.183 121.223 -0.170 0.000 2.042 46 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 46 L C 2.806 179.678 176.870 0.004 0.000 1.076 46 L CA 1.372 56.190 54.840 -0.038 0.000 0.749 46 L CB -0.823 41.252 42.059 0.026 0.000 0.893 46 L HN 0.333 nan 8.230 nan 0.000 0.432 47 S N 0.014 115.706 115.700 -0.013 0.000 2.354 47 S HA -0.183 4.287 4.470 -0.000 0.000 0.219 47 S C 2.011 176.633 174.600 0.037 0.000 1.035 47 S CA 1.694 59.901 58.200 0.011 0.000 1.037 47 S CB -0.263 62.927 63.200 -0.017 0.000 0.956 47 S HN 0.161 nan 8.310 nan 0.000 0.428 48 V N 1.029 120.918 119.914 -0.042 0.000 2.332 48 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 48 V C 2.705 178.918 176.094 0.197 0.000 1.055 48 V CA 1.991 64.295 62.300 0.008 0.000 1.038 48 V CB -0.975 30.760 31.823 -0.147 0.000 0.651 48 V HN 0.704 nan 8.190 nan 0.000 0.450 49 C N 0.322 119.719 119.300 0.161 0.000 2.432 49 C HA -0.167 4.293 4.460 -0.000 0.000 0.277 49 C C 2.944 178.049 174.990 0.191 0.000 1.249 49 C CA 1.509 60.699 59.018 0.287 0.000 1.725 49 C CB -1.172 26.727 27.740 0.265 0.000 2.028 49 C HN 0.709 nan 8.230 nan 0.000 0.477 50 R N 0.853 121.408 120.500 0.093 0.000 2.237 50 R HA -0.085 4.255 4.340 -0.000 0.000 0.219 50 R C 1.921 178.278 176.300 0.095 0.000 1.080 50 R CA 1.925 58.044 56.100 0.030 0.000 0.995 50 R CB -0.504 29.811 30.300 0.024 0.000 0.875 50 R HN 0.505 nan 8.270 nan 0.000 0.462 51 S N 0.087 115.912 115.700 0.208 0.000 2.421 51 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 51 S C 1.494 176.300 174.600 0.342 0.000 1.035 51 S CA 0.201 58.581 58.200 0.300 0.000 0.953 51 S CB -0.501 62.947 63.200 0.414 0.000 0.810 51 S HN 0.678 nan 8.310 nan 0.000 0.497 52 W N 1.967 123.306 121.300 0.064 0.000 2.584 52 W HA 0.096 4.756 4.660 -0.000 0.000 0.264 52 W C 1.924 178.469 176.519 0.043 0.000 1.264 52 W CA 0.758 57.996 57.345 -0.178 0.000 1.306 52 W CB -0.319 29.061 29.460 -0.135 0.000 1.110 52 W HN 0.465 nan 8.180 nan 0.000 0.606 53 A N 1.602 124.403 122.820 -0.032 0.000 1.877 53 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 53 A C 2.144 179.603 177.584 -0.207 0.000 1.186 53 A CA 2.434 54.289 52.037 -0.303 0.000 0.620 53 A CB -1.308 17.468 19.000 -0.374 0.000 0.822 53 A HN 0.296 nan 8.150 nan 0.000 0.443 54 A N -0.646 122.145 122.820 -0.049 0.000 1.848 54 A HA -0.174 4.146 4.320 -0.000 0.000 0.211 54 A C 1.995 179.593 177.584 0.024 0.000 1.225 54 A CA 1.617 53.658 52.037 0.006 0.000 0.637 54 A CB -1.604 17.461 19.000 0.109 0.000 0.867 54 A HN 1.012 nan 8.150 nan 0.000 0.463 55 W N 0.460 121.745 121.300 -0.025 0.000 2.207 55 W HA -0.371 4.289 4.660 -0.000 0.000 0.335 55 W C 1.956 178.360 176.519 -0.192 0.000 1.370 55 W CA 2.624 59.949 57.345 -0.034 0.000 1.396 55 W CB -1.297 28.287 29.460 0.207 0.000 1.095 55 W HN 0.438 nan 8.180 nan 0.000 0.490 56 C N 0.547 119.736 119.300 -0.184 0.000 2.422 56 C HA -0.151 4.309 4.460 -0.000 0.000 0.279 56 C C 2.819 177.632 174.990 -0.295 0.000 1.305 56 C CA 1.691 60.490 59.018 -0.364 0.000 1.757 56 C CB -1.186 26.241 27.740 -0.522 0.000 1.962 56 C HN 0.443 nan 8.230 nan 0.000 0.499 57 K N 0.277 120.535 120.400 -0.237 0.000 2.166 57 K HA 0.041 4.361 4.320 -0.000 0.000 0.201 57 K C 1.470 177.950 176.600 -0.201 0.000 1.052 57 K CA 0.646 56.824 56.287 -0.183 0.000 0.969 57 K CB -0.164 32.247 32.500 -0.148 0.000 0.761 57 K HN 0.391 nan 8.250 nan 0.000 0.459 58 L N 1.491 122.574 121.223 -0.233 0.000 2.715 58 L HA 0.161 4.501 4.340 -0.000 0.000 0.238 58 L C 0.229 176.860 176.870 -0.397 0.000 1.212 58 L CA 0.240 54.933 54.840 -0.246 0.000 1.017 58 L CB 0.022 41.972 42.059 -0.180 0.000 1.269 58 L HN 0.210 nan 8.230 nan 0.000 0.452 59 N N -0.025 118.401 118.700 -0.456 0.000 1.958 59 N HA 0.014 4.754 4.740 -0.000 0.000 0.223 59 N C -0.549 174.747 175.510 -0.356 0.000 1.395 59 N CA -0.067 52.645 53.050 -0.563 0.000 0.737 59 N CB 0.443 38.241 38.487 -1.148 0.000 1.155 59 N HN 0.130 nan 8.380 nan 0.000 0.529 60 N N 1.080 119.628 118.700 -0.253 0.000 2.641 60 N HA -0.196 4.544 4.740 -0.000 0.000 0.267 60 N C -0.994 174.444 175.510 -0.121 0.000 1.087 60 N CA 0.943 53.901 53.050 -0.154 0.000 0.731 60 N CB -0.541 37.876 38.487 -0.117 0.000 0.886 60 N HN 0.279 nan 8.380 nan 0.000 0.547 61 R N 0.379 120.803 120.500 -0.126 0.000 2.795 61 R HA 0.438 4.778 4.340 -0.000 0.000 0.275 61 R C -0.221 176.077 176.300 -0.004 0.000 0.981 61 R CA -0.783 55.284 56.100 -0.055 0.000 0.917 61 R CB 1.191 31.453 30.300 -0.063 0.000 1.202 61 R HN 0.166 nan 8.270 nan 0.000 0.469 62 K N 2.906 123.346 120.400 0.067 0.000 2.316 62 K HA 0.066 4.385 4.320 -0.000 0.000 0.289 62 K C 0.442 177.162 176.600 0.201 0.000 1.070 62 K CA -0.230 56.136 56.287 0.130 0.000 0.928 62 K CB 0.438 32.997 32.500 0.097 0.000 1.039 62 K HN 0.685 nan 8.250 nan 0.000 0.480 63 W N 6.136 127.460 121.300 0.040 0.000 3.047 63 W HA 0.074 4.734 4.660 -0.000 0.000 0.250 63 W C -0.997 175.901 176.519 0.632 0.000 1.314 63 W CA -0.190 57.240 57.345 0.143 0.000 1.540 63 W CB -0.346 29.034 29.460 -0.132 0.000 1.127 63 W HN 0.400 nan 8.180 nan 0.000 0.679 64 F N 3.192 122.874 119.950 -0.446 0.000 2.656 64 F HA 0.376 4.903 4.527 -0.000 0.000 0.326 64 F C -2.431 173.196 175.800 -0.289 0.000 1.109 64 F CA -1.892 55.774 58.000 -0.557 0.000 1.086 64 F CB 0.601 38.805 39.000 -1.327 0.000 1.324 64 F HN -0.318 nan 8.300 nan 0.000 0.511 65 P HA 0.389 nan 4.420 nan 0.000 0.275 65 P C -0.827 176.340 177.300 -0.222 0.000 1.227 65 P CA -0.312 62.151 63.100 -1.061 0.000 0.781 65 P CB 1.320 32.533 31.700 -0.811 0.000 0.906 66 A N 2.306 125.205 122.820 0.131 0.000 2.520 66 A HA 0.083 4.403 4.320 -0.000 0.000 0.245 66 A C 0.488 178.116 177.584 0.074 0.000 1.072 66 A CA -0.054 52.102 52.037 0.198 0.000 0.761 66 A CB -0.402 18.605 19.000 0.011 0.000 1.004 66 A HN 0.619 nan 8.150 nan 0.000 0.499 67 E N 4.257 124.547 120.200 0.150 0.000 2.194 67 E HA 0.303 4.653 4.350 -0.000 0.000 0.284 67 E C -1.469 175.188 176.600 0.095 0.000 1.035 67 E CA -1.950 54.506 56.400 0.094 0.000 0.836 67 E CB 0.864 30.635 29.700 0.117 0.000 1.070 67 E HN 0.400 nan 8.360 nan 0.000 0.401 68 P HA -0.274 nan 4.420 nan 0.000 0.217 68 P C 0.548 177.886 177.300 0.063 0.000 1.162 68 P CA 1.377 64.484 63.100 0.013 0.000 0.901 68 P CB 0.305 32.000 31.700 -0.009 0.000 0.793 69 E N -0.197 120.054 120.200 0.085 0.000 2.160 69 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 69 E C 1.658 178.370 176.600 0.186 0.000 0.991 69 E CA 1.159 57.626 56.400 0.111 0.000 0.810 69 E CB -0.660 29.100 29.700 0.100 0.000 0.742 69 E HN 0.373 nan 8.360 nan 0.000 0.466 70 D N -0.131 120.423 120.400 0.256 0.000 2.149 70 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 70 D C 2.118 178.712 176.300 0.490 0.000 0.972 70 D CA 0.434 54.695 54.000 0.436 0.000 0.835 70 D CB -0.226 40.884 40.800 0.516 0.000 0.966 70 D HN -0.001 nan 8.370 nan 0.000 0.476 71 V N 0.834 120.927 119.914 0.299 0.000 2.407 71 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 71 V C 2.505 178.653 176.094 0.091 0.000 1.055 71 V CA 1.512 63.863 62.300 0.085 0.000 1.049 71 V CB -0.386 31.354 31.823 -0.139 0.000 0.662 71 V HN 0.126 nan 8.190 nan 0.000 0.455 72 R N -0.099 120.451 120.500 0.083 0.000 2.092 72 R HA -0.188 4.152 4.340 -0.000 0.000 0.231 72 R C 1.975 178.315 176.300 0.066 0.000 1.119 72 R CA 2.031 58.158 56.100 0.045 0.000 0.970 72 R CB -0.255 30.072 30.300 0.044 0.000 0.864 72 R HN 0.534 nan 8.270 nan 0.000 0.440 73 D N -0.965 119.531 120.400 0.162 0.000 2.117 73 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 73 D C 1.432 177.707 176.300 -0.041 0.000 0.982 73 D CA 1.003 55.123 54.000 0.199 0.000 0.828 73 D CB -0.090 40.985 40.800 0.458 0.000 0.967 73 D HN 0.240 nan 8.370 nan 0.000 0.464 74 Y N 0.840 120.964 120.300 -0.293 0.000 2.293 74 Y HA -0.054 4.496 4.550 0.000 0.000 0.291 74 Y C 1.659 177.329 175.900 -0.385 0.000 1.137 74 Y CA 1.105 58.788 58.100 -0.695 0.000 1.202 74 Y CB -0.178 38.120 38.460 -0.271 0.000 0.990 74 Y HN -0.002 nan 8.280 nan 0.000 0.537 75 L N -0.846 120.201 121.223 -0.294 0.000 2.109 75 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 75 L C 2.311 179.002 176.870 -0.298 0.000 1.086 75 L CA 0.969 55.599 54.840 -0.350 0.000 0.760 75 L CB -0.497 41.453 42.059 -0.181 0.000 0.910 75 L HN 0.272 nan 8.230 nan 0.000 0.437 76 L N -1.316 119.803 121.223 -0.172 0.000 2.109 76 L HA -0.242 4.098 4.340 -0.000 0.000 0.207 76 L C 2.655 179.485 176.870 -0.066 0.000 1.086 76 L CA 0.871 55.657 54.840 -0.089 0.000 0.760 76 L CB -0.576 41.481 42.059 -0.003 0.000 0.910 76 L HN 0.253 nan 8.230 nan 0.000 0.437 77 Y N 0.939 121.080 120.300 -0.265 0.000 2.128 77 Y HA -0.258 4.291 4.550 -0.000 0.000 0.284 77 Y C 2.190 177.943 175.900 -0.246 0.000 1.154 77 Y CA 1.351 59.325 58.100 -0.210 0.000 1.149 77 Y CB -0.678 37.565 38.460 -0.362 0.000 0.976 77 Y HN 0.018 nan 8.280 nan 0.000 0.505 78 L N 0.357 121.138 121.223 -0.736 0.000 2.042 78 L HA -0.288 4.052 4.340 -0.000 0.000 0.210 78 L C 2.757 179.385 176.870 -0.403 0.000 1.076 78 L CA 2.099 56.471 54.840 -0.779 0.000 0.749 78 L CB -0.791 40.773 42.059 -0.826 0.000 0.893 78 L HN 0.342 nan 8.230 nan 0.000 0.432 79 Q N 0.138 119.775 119.800 -0.272 0.000 2.061 79 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 79 Q C 2.266 178.206 176.000 -0.100 0.000 0.984 79 Q CA 2.095 57.803 55.803 -0.158 0.000 0.846 79 Q CB -0.121 28.552 28.738 -0.109 0.000 0.902 79 Q HN 0.502 nan 8.270 nan 0.000 0.421 80 A N 0.966 123.755 122.820 -0.051 0.000 1.940 80 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 80 A C 2.081 179.675 177.584 0.016 0.000 1.176 80 A CA 1.310 53.359 52.037 0.020 0.000 0.631 80 A CB -0.575 18.490 19.000 0.109 0.000 0.814 80 A HN 0.276 nan 8.150 nan 0.000 0.446 81 R N -0.964 119.516 120.500 -0.033 0.000 2.328 81 R HA -0.046 4.294 4.340 -0.000 0.000 0.207 81 R C 1.322 177.585 176.300 -0.061 0.000 1.056 81 R CA 0.843 56.919 56.100 -0.040 0.000 1.016 81 R CB -0.747 29.448 30.300 -0.175 0.000 0.872 81 R HN 0.886 nan 8.270 nan 0.000 0.471 82 G N 0.717 109.474 108.800 -0.071 0.000 2.136 82 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 82 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 82 G C 0.131 174.984 174.900 -0.078 0.000 0.989 82 G CA 0.047 45.111 45.100 -0.060 0.000 0.682 82 G HN 0.235 nan 8.290 nan 0.000 0.522 83 L N 0.442 121.591 121.223 -0.122 0.000 2.436 83 L HA 0.590 4.930 4.340 -0.000 0.000 0.265 83 L C 1.400 178.211 176.870 -0.098 0.000 1.168 83 L CA -0.234 54.532 54.840 -0.124 0.000 0.815 83 L CB 0.707 42.646 42.059 -0.199 0.000 1.109 83 L HN 0.357 nan 8.230 nan 0.000 0.462 84 A N 2.319 125.097 122.820 -0.070 0.000 2.466 84 A HA 0.202 4.521 4.320 -0.000 0.000 0.238 84 A C 1.277 178.826 177.584 -0.059 0.000 1.074 84 A CA -0.435 51.571 52.037 -0.052 0.000 0.774 84 A CB 0.464 19.445 19.000 -0.032 0.000 1.015 84 A HN 0.613 nan 8.150 nan 0.000 0.498 85 V N 2.224 122.108 119.914 -0.050 0.000 2.250 85 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 85 V C 2.535 178.601 176.094 -0.047 0.000 1.060 85 V CA 2.656 64.924 62.300 -0.053 0.000 1.030 85 V CB -0.859 30.938 31.823 -0.043 0.000 0.643 85 V HN 1.000 nan 8.190 nan 0.000 0.445 86 K N -0.716 119.663 120.400 -0.035 0.000 2.097 86 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 86 K C 2.204 178.794 176.600 -0.017 0.000 1.049 86 K CA 1.778 58.048 56.287 -0.028 0.000 0.933 86 K CB -0.334 32.152 32.500 -0.023 0.000 0.717 86 K HN 0.504 nan 8.250 nan 0.000 0.442 87 T N 1.234 115.781 114.554 -0.011 0.000 2.833 87 T HA -0.086 4.264 4.350 -0.000 0.000 0.269 87 T C 1.730 176.484 174.700 0.090 0.000 1.054 87 T CA 1.034 63.156 62.100 0.036 0.000 1.135 87 T CB -0.082 68.795 68.868 0.016 0.000 0.869 87 T HN 0.154 nan 8.240 nan 0.000 0.466 88 I N 0.831 121.386 120.570 -0.025 0.000 2.286 88 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 88 I C 2.713 178.816 176.117 -0.023 0.000 1.104 88 I CA 1.099 62.353 61.300 -0.075 0.000 1.397 88 I CB -0.412 37.497 38.000 -0.152 0.000 1.072 88 I HN 0.221 nan 8.210 nan 0.000 0.417 89 Q N 0.262 120.041 119.800 -0.034 0.000 2.248 89 Q HA -0.324 4.016 4.340 -0.000 0.000 0.208 89 Q C 2.131 178.111 176.000 -0.034 0.000 0.984 89 Q CA 1.883 57.662 55.803 -0.040 0.000 0.875 89 Q CB -0.205 28.508 28.738 -0.042 0.000 0.910 89 Q HN 0.534 nan 8.270 nan 0.000 0.433 90 Q N -0.349 119.440 119.800 -0.017 0.000 2.096 90 Q HA -0.139 4.201 4.340 -0.000 0.000 0.197 90 Q C 1.803 177.753 176.000 -0.084 0.000 0.964 90 Q CA 1.001 56.767 55.803 -0.062 0.000 0.838 90 Q CB 0.075 28.762 28.738 -0.085 0.000 0.906 90 Q HN 0.468 nan 8.270 nan 0.000 0.444 91 H N -0.084 118.947 119.070 -0.065 0.000 2.319 91 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 91 H C 2.097 177.394 175.328 -0.053 0.000 1.092 91 H CA 1.651 57.685 56.048 -0.023 0.000 1.302 91 H CB 0.005 29.759 29.762 -0.013 0.000 1.373 91 H HN 0.315 nan 8.280 nan 0.000 0.497 92 L N 0.995 122.235 121.223 0.027 0.000 2.056 92 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 92 L C 2.534 179.349 176.870 -0.092 0.000 1.078 92 L CA 1.875 56.676 54.840 -0.065 0.000 0.749 92 L CB -1.008 41.004 42.059 -0.078 0.000 0.901 92 L HN 0.195 nan 8.230 nan 0.000 0.433 93 G N -0.928 107.825 108.800 -0.077 0.000 2.491 93 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 93 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 93 G C 1.396 176.232 174.900 -0.107 0.000 1.180 93 G CA 0.855 45.901 45.100 -0.090 0.000 0.774 93 G HN 0.491 nan 8.290 nan 0.000 0.562 94 Q N -0.148 119.578 119.800 -0.124 0.000 2.079 94 Q HA 0.053 4.393 4.340 -0.000 0.000 0.200 94 Q C 2.776 178.719 176.000 -0.095 0.000 0.974 94 Q CA 0.413 56.133 55.803 -0.138 0.000 0.840 94 Q CB -0.606 28.034 28.738 -0.164 0.000 0.898 94 Q HN 0.328 nan 8.270 nan 0.000 0.430 95 L N 1.731 122.891 121.223 -0.106 0.000 2.051 95 L HA -0.224 4.116 4.340 -0.000 0.000 0.214 95 L C 1.886 178.720 176.870 -0.061 0.000 1.076 95 L CA 1.636 56.404 54.840 -0.119 0.000 0.758 95 L CB -1.377 40.486 42.059 -0.326 0.000 0.890 95 L HN 0.302 nan 8.230 nan 0.000 0.433 96 N N -0.704 117.926 118.700 -0.116 0.000 2.166 96 N HA -0.203 4.536 4.740 -0.000 0.000 0.186 96 N C 1.861 177.374 175.510 0.005 0.000 1.019 96 N CA 1.147 54.145 53.050 -0.088 0.000 0.856 96 N CB -0.195 38.236 38.487 -0.094 0.000 0.993 96 N HN 0.378 nan 8.380 nan 0.000 0.426 97 M N 0.273 119.858 119.600 -0.025 0.000 2.064 97 M HA -0.134 4.346 4.480 -0.000 0.000 0.260 97 M C 1.995 178.309 176.300 0.023 0.000 1.073 97 M CA 1.266 56.543 55.300 -0.038 0.000 1.124 97 M CB -0.181 32.335 32.600 -0.139 0.000 1.326 97 M HN 0.045 nan 8.290 nan 0.000 0.410 98 L N 0.331 121.579 121.223 0.042 0.000 2.089 98 L HA -0.283 4.057 4.340 -0.000 0.000 0.213 98 L C 1.998 178.954 176.870 0.144 0.000 1.079 98 L CA 2.159 57.047 54.840 0.081 0.000 0.758 98 L CB -0.852 41.263 42.059 0.093 0.000 0.891 98 L HN 0.403 nan 8.230 nan 0.000 0.433 99 H N -1.385 117.740 119.070 0.091 0.000 2.284 99 H HA -0.016 4.540 4.556 -0.000 0.000 0.304 99 H C 2.410 177.768 175.328 0.050 0.000 1.069 99 H CA 1.732 57.829 56.048 0.082 0.000 1.327 99 H CB -0.215 29.536 29.762 -0.018 0.000 1.387 99 H HN 0.185 nan 8.280 nan 0.000 0.498 100 R N 0.622 121.212 120.500 0.150 0.000 2.094 100 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 100 R C 2.164 178.516 176.300 0.087 0.000 1.137 100 R CA 1.697 57.849 56.100 0.087 0.000 0.943 100 R CB -0.067 30.264 30.300 0.053 0.000 0.850 100 R HN 0.074 nan 8.270 nan 0.000 0.433 101 R N -0.039 120.517 120.500 0.093 0.000 2.249 101 R HA -0.035 4.305 4.340 -0.000 0.000 0.230 101 R C 2.172 178.548 176.300 0.127 0.000 1.121 101 R CA 1.330 57.503 56.100 0.121 0.000 0.997 101 R CB -0.147 30.234 30.300 0.135 0.000 0.867 101 R HN 0.159 nan 8.270 nan 0.000 0.465 102 S N -2.246 113.522 115.700 0.112 0.000 2.336 102 S HA 0.155 4.625 4.470 -0.000 0.000 0.216 102 S C 1.347 175.993 174.600 0.077 0.000 1.032 102 S CA 1.273 59.535 58.200 0.105 0.000 0.973 102 S CB 0.321 63.593 63.200 0.120 0.000 0.888 102 S HN 0.613 nan 8.310 nan 0.000 0.455 103 G N -0.291 108.547 108.800 0.062 0.000 2.977 103 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.211 103 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.211 103 G C 0.024 174.941 174.900 0.029 0.000 0.994 103 G CA -0.404 44.723 45.100 0.044 0.000 0.795 103 G HN 0.339 nan 8.290 nan 0.000 0.518 104 L N 2.318 123.553 121.223 0.020 0.000 2.475 104 L HA 0.491 4.831 4.340 -0.000 0.000 0.253 104 L C -1.385 175.506 176.870 0.035 0.000 1.198 104 L CA -1.897 52.945 54.840 0.003 0.000 0.814 104 L CB 0.088 42.115 42.059 -0.054 0.000 1.134 104 L HN 0.020 nan 8.230 nan 0.000 0.478 105 P HA 0.272 nan 4.420 nan 0.000 0.279 105 P C -1.169 176.140 177.300 0.016 0.000 1.252 105 P CA -0.653 62.456 63.100 0.014 0.000 0.811 105 P CB 0.922 32.617 31.700 -0.008 0.000 1.035 106 R N 1.861 122.347 120.500 -0.022 0.000 2.615 106 R HA 0.219 4.559 4.340 -0.000 0.000 0.270 106 R C -1.491 174.701 176.300 -0.180 0.000 1.081 106 R CA -1.260 54.782 56.100 -0.098 0.000 1.154 106 R CB -0.507 29.748 30.300 -0.075 0.000 1.063 106 R HN 0.337 nan 8.270 nan 0.000 0.519 107 P HA -0.040 nan 4.420 nan 0.000 0.219 107 P C 0.531 177.737 177.300 -0.157 0.000 1.150 107 P CA 1.133 64.077 63.100 -0.261 0.000 0.814 107 P CB 0.318 31.802 31.700 -0.360 0.000 0.787 108 S N -0.683 114.931 115.700 -0.143 0.000 2.660 108 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 108 S C 0.973 175.530 174.600 -0.071 0.000 0.966 108 S CA 0.718 58.859 58.200 -0.097 0.000 0.940 108 S CB -0.855 62.292 63.200 -0.089 0.000 0.773 108 S HN 0.127 nan 8.310 nan 0.000 0.535 109 D N 0.409 120.766 120.400 -0.072 0.000 2.360 109 D HA 0.174 4.814 4.640 -0.000 0.000 0.210 109 D C 0.172 176.447 176.300 -0.042 0.000 1.047 109 D CA 0.299 54.269 54.000 -0.049 0.000 0.854 109 D CB 0.398 41.173 40.800 -0.043 0.000 0.936 109 D HN 0.118 nan 8.370 nan 0.000 0.514 110 S N 0.304 115.975 115.700 -0.049 0.000 2.462 110 S HA 0.153 4.623 4.470 -0.000 0.000 0.294 110 S C 1.077 175.658 174.600 -0.031 0.000 1.144 110 S CA -0.637 57.542 58.200 -0.036 0.000 1.088 110 S CB 1.490 64.668 63.200 -0.036 0.000 1.009 110 S HN -0.035 nan 8.310 nan 0.000 0.484 111 N N 3.174 121.861 118.700 -0.022 0.000 2.069 111 N HA -0.213 4.527 4.740 -0.000 0.000 0.196 111 N C 1.864 177.363 175.510 -0.018 0.000 1.024 111 N CA 1.931 54.970 53.050 -0.019 0.000 0.869 111 N CB -0.370 38.110 38.487 -0.012 0.000 1.035 111 N HN 0.710 nan 8.380 nan 0.000 0.434 112 A N 0.179 122.991 122.820 -0.013 0.000 1.852 112 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 112 A C 2.447 180.021 177.584 -0.016 0.000 1.215 112 A CA 2.384 54.417 52.037 -0.007 0.000 0.641 112 A CB -1.268 17.734 19.000 0.004 0.000 0.838 112 A HN 0.124 nan 8.150 nan 0.000 0.450 113 V N -0.235 119.662 119.914 -0.027 0.000 2.255 113 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 113 V C 2.827 178.892 176.094 -0.048 0.000 1.051 113 V CA 2.528 64.801 62.300 -0.044 0.000 1.018 113 V CB -1.112 30.668 31.823 -0.072 0.000 0.641 113 V HN 0.763 nan 8.190 nan 0.000 0.445 114 S N -0.123 115.549 115.700 -0.046 0.000 2.389 114 S HA -0.266 4.204 4.470 -0.000 0.000 0.229 114 S C 1.945 176.523 174.600 -0.037 0.000 1.048 114 S CA 2.509 60.683 58.200 -0.043 0.000 1.117 114 S CB -0.498 62.680 63.200 -0.036 0.000 1.020 114 S HN 0.459 nan 8.310 nan 0.000 0.430 115 L N 0.967 122.172 121.223 -0.029 0.000 1.970 115 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 115 L C 2.668 179.521 176.870 -0.028 0.000 1.071 115 L CA 1.695 56.519 54.840 -0.025 0.000 0.751 115 L CB -1.008 41.040 42.059 -0.018 0.000 0.889 115 L HN 0.371 nan 8.230 nan 0.000 0.432 116 V N -0.071 119.827 119.914 -0.027 0.000 2.370 116 V HA -0.388 3.732 4.120 -0.000 0.000 0.252 116 V C 2.541 178.609 176.094 -0.043 0.000 1.068 116 V CA 2.387 64.669 62.300 -0.030 0.000 1.061 116 V CB -0.161 31.646 31.823 -0.027 0.000 0.656 116 V HN 0.466 nan 8.190 nan 0.000 0.455 117 M N 0.492 120.063 119.600 -0.049 0.000 2.059 117 M HA -0.157 4.323 4.480 -0.000 0.000 0.259 117 M C 2.199 178.470 176.300 -0.049 0.000 1.072 117 M CA 2.141 57.407 55.300 -0.057 0.000 1.117 117 M CB -0.712 31.853 32.600 -0.059 0.000 1.320 117 M HN 0.293 nan 8.290 nan 0.000 0.408 118 R N -0.813 119.662 120.500 -0.041 0.000 2.096 118 R HA -0.209 4.131 4.340 -0.000 0.000 0.240 118 R C 2.481 178.761 176.300 -0.033 0.000 1.139 118 R CA 2.005 58.084 56.100 -0.035 0.000 0.952 118 R CB -0.731 29.551 30.300 -0.030 0.000 0.854 118 R HN 0.468 nan 8.270 nan 0.000 0.436 119 R N 1.253 121.734 120.500 -0.031 0.000 2.103 119 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 119 R C 2.300 178.580 176.300 -0.033 0.000 1.132 119 R CA 1.904 57.988 56.100 -0.028 0.000 0.925 119 R CB -0.428 29.857 30.300 -0.024 0.000 0.842 119 R HN 0.169 nan 8.270 nan 0.000 0.430 120 I N 0.680 121.225 120.570 -0.042 0.000 2.300 120 I HA -0.359 3.811 4.170 -0.000 0.000 0.252 120 I C 2.876 178.964 176.117 -0.048 0.000 1.119 120 I CA 1.241 62.510 61.300 -0.051 0.000 1.384 120 I CB -0.425 37.532 38.000 -0.071 0.000 1.062 120 I HN 0.332 nan 8.210 nan 0.000 0.426 121 R N 1.199 121.672 120.500 -0.045 0.000 2.056 121 R HA -0.130 4.210 4.340 -0.000 0.000 0.227 121 R C 2.320 178.600 176.300 -0.033 0.000 1.149 121 R CA 1.273 57.349 56.100 -0.041 0.000 0.937 121 R CB -0.167 30.109 30.300 -0.039 0.000 0.835 121 R HN 0.156 nan 8.270 nan 0.000 0.430 122 K N 1.169 121.551 120.400 -0.030 0.000 2.034 122 K HA -0.200 4.120 4.320 -0.000 0.000 0.214 122 K C 2.017 178.603 176.600 -0.023 0.000 1.051 122 K CA 1.748 58.020 56.287 -0.025 0.000 0.931 122 K CB -0.348 32.139 32.500 -0.022 0.000 0.715 122 K HN 0.384 nan 8.250 nan 0.000 0.446 123 E N 0.530 120.715 120.200 -0.024 0.000 2.013 123 E HA -0.203 4.147 4.350 -0.000 0.000 0.202 123 E C 1.821 178.408 176.600 -0.023 0.000 1.018 123 E CA 1.589 57.976 56.400 -0.022 0.000 0.834 123 E CB -0.275 29.411 29.700 -0.023 0.000 0.770 123 E HN 0.305 nan 8.360 nan 0.000 0.459 124 N N 0.200 118.883 118.700 -0.028 0.000 2.322 124 N HA -0.152 4.587 4.740 -0.000 0.000 0.189 124 N C 1.652 177.148 175.510 -0.024 0.000 1.012 124 N CA 0.748 53.781 53.050 -0.028 0.000 0.880 124 N CB -0.212 38.253 38.487 -0.036 0.000 0.967 124 N HN -0.007 nan 8.380 nan 0.000 0.439 125 V N 0.917 120.817 119.914 -0.023 0.000 2.283 125 V HA -0.170 3.950 4.120 -0.000 0.000 0.243 125 V C 1.632 177.716 176.094 -0.016 0.000 1.039 125 V CA 1.613 63.901 62.300 -0.020 0.000 1.016 125 V CB -0.429 31.382 31.823 -0.021 0.000 0.650 125 V HN 0.264 nan 8.190 nan 0.000 0.449 126 D N 0.857 121.248 120.400 -0.016 0.000 2.149 126 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 126 D C 2.132 178.425 176.300 -0.011 0.000 0.990 126 D CA 1.646 55.639 54.000 -0.013 0.000 0.839 126 D CB -0.307 40.486 40.800 -0.012 0.000 0.948 126 D HN 0.443 nan 8.370 nan 0.000 0.460 127 A N 0.017 122.830 122.820 -0.013 0.000 2.234 127 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 127 A C 1.888 179.465 177.584 -0.010 0.000 1.167 127 A CA 1.848 53.878 52.037 -0.011 0.000 0.698 127 A CB -0.391 18.600 19.000 -0.014 0.000 0.779 127 A HN 0.364 nan 8.150 nan 0.000 0.475 128 G N -1.512 107.282 108.800 -0.011 0.000 2.184 128 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.206 128 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.206 128 G C -0.019 174.876 174.900 -0.008 0.000 0.995 128 G CA 0.244 45.339 45.100 -0.008 0.000 0.651 128 G HN 0.692 nan 8.290 nan 0.000 0.511 129 E N 1.154 121.347 120.200 -0.012 0.000 2.289 129 E HA 0.537 4.887 4.350 -0.000 0.000 0.278 129 E C 0.437 177.030 176.600 -0.011 0.000 1.032 129 E CA -0.414 55.979 56.400 -0.012 0.000 0.854 129 E CB 0.385 30.074 29.700 -0.018 0.000 1.046 129 E HN 0.471 nan 8.360 nan 0.000 0.409 130 R N 2.037 122.533 120.500 -0.006 0.000 2.808 130 R HA 0.529 4.869 4.340 -0.000 0.000 0.272 130 R C -1.129 175.172 176.300 0.002 0.000 0.995 130 R CA -1.063 55.034 56.100 -0.005 0.000 0.917 130 R CB 1.560 31.858 30.300 -0.004 0.000 1.217 130 R HN 0.461 nan 8.270 nan 0.000 0.471 131 A N 2.551 125.371 122.820 -0.001 0.000 2.396 131 A HA 0.237 4.557 4.320 -0.000 0.000 0.279 131 A C 0.227 177.822 177.584 0.018 0.000 1.165 131 A CA -0.318 51.724 52.037 0.008 0.000 0.824 131 A CB 0.169 19.165 19.000 -0.006 0.000 1.100 131 A HN 0.448 nan 8.150 nan 0.000 0.516 132 K N 0.957 121.390 120.400 0.056 0.000 2.143 132 K HA 0.270 4.590 4.320 -0.000 0.000 0.239 132 K C 0.182 176.762 176.600 -0.033 0.000 1.048 132 K CA 0.004 56.334 56.287 0.072 0.000 0.867 132 K CB 0.366 33.010 32.500 0.241 0.000 1.088 132 K HN 0.952 nan 8.250 nan 0.000 0.510 133 Q N -1.143 118.484 119.800 -0.288 0.000 2.503 133 Q HA 0.410 4.750 4.340 -0.000 0.000 0.268 133 Q C -1.608 173.731 176.000 -1.101 0.000 0.982 133 Q CA -0.681 54.803 55.803 -0.532 0.000 0.907 133 Q CB 1.399 30.049 28.738 -0.148 0.000 1.467 133 Q HN 0.612 nan 8.270 nan 0.000 0.394 134 A N 2.120 124.219 122.820 -1.201 0.000 2.613 134 A HA 0.209 4.529 4.320 -0.000 0.000 0.230 134 A C -0.175 177.185 177.584 -0.372 0.000 1.051 134 A CA 0.011 51.548 52.037 -0.833 0.000 0.754 134 A CB 0.001 18.838 19.000 -0.271 0.000 0.979 134 A HN 0.699 nan 8.150 nan 0.000 0.510 135 L N 2.495 123.657 121.223 -0.103 0.000 2.331 135 L HA 0.572 4.912 4.340 -0.000 0.000 0.278 135 L C 0.747 177.711 176.870 0.156 0.000 1.106 135 L CA 0.368 55.235 54.840 0.046 0.000 0.824 135 L CB 0.494 42.622 42.059 0.115 0.000 1.142 135 L HN 0.944 nan 8.230 nan 0.000 0.443 136 A N 4.864 127.758 122.820 0.122 0.000 2.483 136 A HA 0.245 4.565 4.320 -0.000 0.000 0.238 136 A C -0.563 177.205 177.584 0.307 0.000 1.070 136 A CA 0.112 52.235 52.037 0.144 0.000 0.770 136 A CB -0.307 18.746 19.000 0.088 0.000 1.008 136 A HN 0.784 nan 8.150 nan 0.000 0.497 137 F N 1.859 121.786 119.950 -0.039 0.000 2.676 137 F HA 0.382 4.909 4.527 0.000 0.000 0.371 137 F C 0.050 175.800 175.800 -0.084 0.000 1.141 137 F CA -0.384 57.439 58.000 -0.295 0.000 1.133 137 F CB 0.761 39.400 39.000 -0.603 0.000 1.376 137 F HN 0.744 nan 8.300 nan 0.000 0.491 138 E N 2.536 122.616 120.200 -0.200 0.000 2.292 138 E HA 0.246 4.596 4.350 -0.000 0.000 0.258 138 E C 0.747 177.101 176.600 -0.410 0.000 1.115 138 E CA -0.834 55.501 56.400 -0.107 0.000 0.929 138 E CB 0.893 30.596 29.700 0.005 0.000 1.161 138 E HN 0.512 nan 8.360 nan 0.000 0.453 139 R N 0.609 120.962 120.500 -0.246 0.000 2.133 139 R HA -0.218 4.122 4.340 -0.000 0.000 0.245 139 R C 2.019 178.159 176.300 -0.267 0.000 1.137 139 R CA 2.728 58.631 56.100 -0.330 0.000 0.947 139 R CB -1.314 28.995 30.300 0.016 0.000 0.865 139 R HN 0.608 nan 8.270 nan 0.000 0.437 140 T N 0.824 115.281 114.554 -0.163 0.000 2.685 140 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 140 T C 1.146 175.735 174.700 -0.185 0.000 1.034 140 T CA 1.890 63.915 62.100 -0.124 0.000 1.149 140 T CB -0.398 68.440 68.868 -0.051 0.000 0.860 140 T HN 0.406 nan 8.240 nan 0.000 0.449 141 D N -0.036 120.173 120.400 -0.318 0.000 2.097 141 D HA -0.059 4.581 4.640 -0.000 0.000 0.197 141 D C 1.814 177.805 176.300 -0.515 0.000 0.984 141 D CA 0.894 54.659 54.000 -0.392 0.000 0.826 141 D CB -0.419 39.959 40.800 -0.704 0.000 0.973 141 D HN 0.386 nan 8.370 nan 0.000 0.460 142 F N 2.319 121.697 119.950 -0.955 0.000 2.161 142 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 142 F C 1.723 177.385 175.800 -0.231 0.000 1.089 142 F CA 1.282 58.994 58.000 -0.480 0.000 1.282 142 F CB -0.189 38.492 39.000 -0.531 0.000 1.010 142 F HN -0.224 nan 8.300 nan 0.000 0.485 143 D N -0.229 119.945 120.400 -0.375 0.000 2.178 143 D HA -0.187 4.453 4.640 -0.000 0.000 0.202 143 D C 2.222 178.370 176.300 -0.253 0.000 0.974 143 D CA 1.112 54.910 54.000 -0.336 0.000 0.841 143 D CB -0.276 40.420 40.800 -0.174 0.000 0.953 143 D HN 0.518 nan 8.370 nan 0.000 0.478 144 Q N 0.006 119.699 119.800 -0.178 0.000 2.062 144 Q HA -0.051 4.289 4.340 -0.000 0.000 0.196 144 Q C 1.827 177.787 176.000 -0.067 0.000 0.967 144 Q CA 0.755 56.505 55.803 -0.089 0.000 0.832 144 Q CB 0.264 28.991 28.738 -0.017 0.000 0.899 144 Q HN 0.061 nan 8.270 nan 0.000 0.442 145 V N 1.292 121.182 119.914 -0.040 0.000 3.078 145 V HA -0.172 3.948 4.120 -0.000 0.000 0.265 145 V C 2.249 178.305 176.094 -0.064 0.000 1.122 145 V CA 1.714 64.031 62.300 0.029 0.000 1.141 145 V CB -0.640 31.289 31.823 0.177 0.000 0.735 145 V HN 0.314 nan 8.190 nan 0.000 0.498 146 R N 1.164 121.534 120.500 -0.217 0.000 2.048 146 R HA -0.103 4.237 4.340 -0.000 0.000 0.224 146 R C 2.665 178.885 176.300 -0.134 0.000 1.163 146 R CA 1.500 57.455 56.100 -0.242 0.000 0.956 146 R CB -0.458 29.553 30.300 -0.481 0.000 0.849 146 R HN 0.558 nan 8.270 nan 0.000 0.435 147 S N 0.647 116.267 115.700 -0.133 0.000 2.440 147 S HA -0.178 4.292 4.470 -0.000 0.000 0.240 147 S C 1.930 176.501 174.600 -0.050 0.000 1.014 147 S CA 1.228 59.380 58.200 -0.080 0.000 0.980 147 S CB -0.401 62.753 63.200 -0.076 0.000 0.775 147 S HN 0.459 nan 8.310 nan 0.000 0.499 148 L N -0.696 120.502 121.223 -0.043 0.000 2.162 148 L HA 0.300 4.640 4.340 -0.000 0.000 0.205 148 L C 2.191 179.058 176.870 -0.006 0.000 1.086 148 L CA 0.966 55.795 54.840 -0.019 0.000 0.778 148 L CB -0.049 42.006 42.059 -0.006 0.000 0.928 148 L HN 0.365 nan 8.230 nan 0.000 0.446 149 M N -1.847 117.750 119.600 -0.005 0.000 2.308 149 M HA 0.015 4.495 4.480 -0.000 0.000 0.269 149 M C 1.538 177.844 176.300 0.009 0.000 1.040 149 M CA 0.108 55.414 55.300 0.010 0.000 1.024 149 M CB 0.481 33.095 32.600 0.023 0.000 1.465 149 M HN 0.116 nan 8.290 nan 0.000 0.517 150 E N 1.592 121.787 120.200 -0.009 0.000 2.130 150 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 150 E C 1.336 177.942 176.600 0.011 0.000 0.998 150 E CA 1.314 57.711 56.400 -0.005 0.000 0.806 150 E CB 0.223 29.906 29.700 -0.028 0.000 0.738 150 E HN 0.493 nan 8.360 nan 0.000 0.459 151 N N 0.204 118.909 118.700 0.008 0.000 2.395 151 N HA -0.055 4.685 4.740 -0.000 0.000 0.175 151 N C 0.727 176.250 175.510 0.022 0.000 1.029 151 N CA 0.214 53.272 53.050 0.013 0.000 0.897 151 N CB -0.052 38.439 38.487 0.007 0.000 0.991 151 N HN -0.041 nan 8.380 nan 0.000 0.441 152 S N 0.814 116.528 115.700 0.023 0.000 2.550 152 S HA -0.085 4.385 4.470 -0.000 0.000 0.285 152 S C 0.484 175.108 174.600 0.040 0.000 1.326 152 S CA 0.289 58.507 58.200 0.029 0.000 1.037 152 S CB 0.489 63.708 63.200 0.030 0.000 0.838 152 S HN 0.153 nan 8.310 nan 0.000 0.519 153 D N 1.796 122.220 120.400 0.041 0.000 2.469 153 D HA 0.136 4.776 4.640 -0.000 0.000 0.213 153 D C 0.156 176.492 176.300 0.061 0.000 1.135 153 D CA -0.057 53.973 54.000 0.050 0.000 0.834 153 D CB 0.260 41.084 40.800 0.040 0.000 1.009 153 D HN 0.488 nan 8.370 nan 0.000 0.507 154 R N 0.377 120.911 120.500 0.057 0.000 2.623 154 R HA 0.085 4.425 4.340 -0.000 0.000 0.271 154 R C 1.131 177.487 176.300 0.093 0.000 1.043 154 R CA -0.295 55.843 56.100 0.063 0.000 1.083 154 R CB 1.028 31.357 30.300 0.047 0.000 0.974 154 R HN 0.037 nan 8.270 nan 0.000 0.436 155 C N 1.762 121.133 119.300 0.117 0.000 2.442 155 C HA -0.159 4.301 4.460 -0.000 0.000 0.279 155 C C 2.814 177.894 174.990 0.150 0.000 1.237 155 C CA 1.087 60.223 59.018 0.197 0.000 1.722 155 C CB -0.774 27.104 27.740 0.230 0.000 2.056 155 C HN 0.931 nan 8.230 nan 0.000 0.469 156 Q N 0.534 120.384 119.800 0.084 0.000 2.082 156 Q HA -0.313 4.027 4.340 -0.000 0.000 0.211 156 Q C 1.485 177.471 176.000 -0.024 0.000 1.002 156 Q CA 2.836 58.641 55.803 0.004 0.000 0.868 156 Q CB -0.405 28.336 28.738 0.005 0.000 0.931 156 Q HN 0.651 nan 8.270 nan 0.000 0.414 157 D N -0.092 120.317 120.400 0.015 0.000 2.123 157 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 157 D C 1.816 178.133 176.300 0.028 0.000 0.992 157 D CA 1.575 55.585 54.000 0.016 0.000 0.833 157 D CB -0.082 40.737 40.800 0.032 0.000 0.954 157 D HN 0.370 nan 8.370 nan 0.000 0.455 158 I N 0.132 120.744 120.570 0.071 0.000 2.226 158 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 158 I C 2.522 178.682 176.117 0.072 0.000 1.100 158 I CA 0.866 62.239 61.300 0.122 0.000 1.374 158 I CB -0.229 37.903 38.000 0.221 0.000 1.057 158 I HN 0.015 nan 8.210 nan 0.000 0.413 159 R N 1.356 121.795 120.500 -0.102 0.000 2.075 159 R HA -0.183 4.157 4.340 -0.000 0.000 0.230 159 R C 2.035 178.183 176.300 -0.254 0.000 1.140 159 R CA 2.085 57.846 56.100 -0.565 0.000 0.928 159 R CB -0.266 29.377 30.300 -1.096 0.000 0.834 159 R HN 0.275 nan 8.270 nan 0.000 0.429 160 N N 0.942 119.525 118.700 -0.195 0.000 2.334 160 N HA -0.188 4.552 4.740 -0.000 0.000 0.187 160 N C 1.440 176.944 175.510 -0.011 0.000 1.016 160 N CA 0.844 53.809 53.050 -0.140 0.000 0.879 160 N CB -0.231 38.163 38.487 -0.154 0.000 0.965 160 N HN 0.212 nan 8.380 nan 0.000 0.438 161 L N 0.290 121.533 121.223 0.033 0.000 2.095 161 L HA 0.163 4.503 4.340 -0.000 0.000 0.204 161 L C 1.977 178.949 176.870 0.170 0.000 1.080 161 L CA 1.187 56.092 54.840 0.109 0.000 0.759 161 L CB -0.871 41.248 42.059 0.100 0.000 0.914 161 L HN 0.104 nan 8.230 nan 0.000 0.439 162 A N -0.988 121.933 122.820 0.167 0.000 1.969 162 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 162 A C 2.236 179.972 177.584 0.254 0.000 1.169 162 A CA 1.651 53.826 52.037 0.230 0.000 0.635 162 A CB -1.066 18.089 19.000 0.258 0.000 0.810 162 A HN 0.557 nan 8.150 nan 0.000 0.445 163 F N 0.632 120.597 119.950 0.025 0.000 2.051 163 F HA -0.138 4.388 4.527 -0.000 0.000 0.296 163 F C 1.878 177.505 175.800 -0.289 0.000 1.122 163 F CA 1.881 59.684 58.000 -0.328 0.000 1.201 163 F CB -0.365 38.224 39.000 -0.685 0.000 0.978 163 F HN 0.123 nan 8.300 nan 0.000 0.472 164 L N 0.411 121.573 121.223 -0.103 0.000 2.127 164 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 164 L C 2.770 179.469 176.870 -0.285 0.000 1.089 164 L CA 1.265 55.911 54.840 -0.322 0.000 0.757 164 L CB -1.612 40.352 42.059 -0.158 0.000 0.899 164 L HN 0.459 nan 8.230 nan 0.000 0.434 165 G N 0.361 109.116 108.800 -0.075 0.000 2.459 165 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 165 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 165 G C 1.566 176.321 174.900 -0.243 0.000 1.183 165 G CA 0.767 45.780 45.100 -0.146 0.000 0.776 165 G HN 0.287 nan 8.290 nan 0.000 0.552 166 I N 1.316 121.773 120.570 -0.189 0.000 2.252 166 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 166 I C 3.311 179.233 176.117 -0.325 0.000 1.102 166 I CA 0.801 61.982 61.300 -0.198 0.000 1.385 166 I CB -0.228 37.713 38.000 -0.098 0.000 1.064 166 I HN 0.255 nan 8.210 nan 0.000 0.414 167 A N 0.417 122.925 122.820 -0.520 0.000 1.892 167 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 167 A C 2.293 179.712 177.584 -0.275 0.000 1.188 167 A CA 1.991 53.741 52.037 -0.478 0.000 0.631 167 A CB -1.061 17.564 19.000 -0.624 0.000 0.822 167 A HN 0.568 nan 8.150 nan 0.000 0.447 168 Y N 0.364 120.444 120.300 -0.367 0.000 2.337 168 Y HA -0.037 4.513 4.550 -0.000 0.000 0.293 168 Y C 2.075 177.824 175.900 -0.251 0.000 1.123 168 Y CA 1.512 59.457 58.100 -0.258 0.000 1.201 168 Y CB -0.354 37.958 38.460 -0.246 0.000 1.011 168 Y HN 0.464 nan 8.280 nan 0.000 0.545 169 N N -1.011 117.501 118.700 -0.315 0.000 2.396 169 N HA -0.137 4.603 4.740 -0.000 0.000 0.180 169 N C 1.284 176.633 175.510 -0.268 0.000 1.028 169 N CA 1.479 54.354 53.050 -0.292 0.000 0.893 169 N CB 0.052 38.443 38.487 -0.160 0.000 0.967 169 N HN 0.514 nan 8.380 nan 0.000 0.440 170 T N -2.770 111.628 114.554 -0.260 0.000 2.959 170 T HA 0.186 4.536 4.350 -0.000 0.000 0.254 170 T C 0.856 175.398 174.700 -0.263 0.000 1.003 170 T CA -0.101 61.864 62.100 -0.226 0.000 0.950 170 T CB 0.320 69.080 68.868 -0.180 0.000 1.090 170 T HN 0.067 nan 8.240 nan 0.000 0.503 171 L N -0.185 120.864 121.223 -0.291 0.000 4.696 171 L HA -0.115 4.225 4.340 -0.000 0.000 0.425 171 L C 0.302 176.984 176.870 -0.314 0.000 1.115 171 L CA 0.362 55.019 54.840 -0.304 0.000 0.996 171 L CB -2.214 39.645 42.059 -0.334 0.000 2.077 171 L HN 0.468 nan 8.230 nan 0.000 0.792 172 L N 0.312 121.375 121.223 -0.267 0.000 2.461 172 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 172 L C 1.349 178.084 176.870 -0.224 0.000 1.197 172 L CA 0.022 54.726 54.840 -0.227 0.000 0.836 172 L CB 0.333 42.287 42.059 -0.175 0.000 1.105 172 L HN 0.154 nan 8.230 nan 0.000 0.477 173 R N 2.628 123.020 120.500 -0.179 0.000 2.679 173 R HA 0.110 4.450 4.340 -0.000 0.000 0.269 173 R C 1.412 177.673 176.300 -0.065 0.000 1.076 173 R CA -0.320 55.698 56.100 -0.137 0.000 1.160 173 R CB 0.616 30.887 30.300 -0.048 0.000 1.054 173 R HN 0.671 nan 8.270 nan 0.000 0.507 174 I N -0.591 119.976 120.570 -0.005 0.000 2.264 174 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 174 I C 2.060 178.208 176.117 0.052 0.000 1.111 174 I CA 1.810 63.151 61.300 0.069 0.000 1.382 174 I CB -0.594 37.489 38.000 0.139 0.000 1.060 174 I HN 0.619 nan 8.210 nan 0.000 0.418 175 A N 1.377 124.223 122.820 0.043 0.000 1.917 175 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 175 A C 2.192 179.796 177.584 0.033 0.000 1.182 175 A CA 2.355 54.420 52.037 0.048 0.000 0.633 175 A CB -0.823 18.218 19.000 0.069 0.000 0.819 175 A HN 0.624 nan 8.150 nan 0.000 0.448 176 E N -0.370 119.839 120.200 0.015 0.000 2.106 176 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 176 E C 1.926 178.542 176.600 0.027 0.000 0.984 176 E CA 1.153 57.558 56.400 0.008 0.000 0.806 176 E CB -0.157 29.525 29.700 -0.030 0.000 0.750 176 E HN 0.598 nan 8.360 nan 0.000 0.458 177 I N 0.970 121.550 120.570 0.016 0.000 2.179 177 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 177 I C 2.411 178.611 176.117 0.137 0.000 1.088 177 I CA 1.213 62.548 61.300 0.058 0.000 1.357 177 I CB -1.416 36.559 38.000 -0.042 0.000 1.051 177 I HN 0.052 nan 8.210 nan 0.000 0.409 178 A N 0.454 123.321 122.820 0.077 0.000 2.131 178 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 178 A C 2.367 179.894 177.584 -0.094 0.000 1.158 178 A CA 1.299 53.350 52.037 0.024 0.000 0.665 178 A CB -0.613 18.372 19.000 -0.024 0.000 0.795 178 A HN 0.375 nan 8.150 nan 0.000 0.460 179 R N -0.893 119.604 120.500 -0.004 0.000 2.334 179 R HA 0.281 4.621 4.340 -0.000 0.000 0.216 179 R C -0.289 176.173 176.300 0.271 0.000 0.905 179 R CA -0.233 55.889 56.100 0.038 0.000 1.064 179 R CB 0.022 30.371 30.300 0.082 0.000 1.046 179 R HN 0.474 nan 8.270 nan 0.000 0.508 180 I N 2.308 123.033 120.570 0.259 0.000 2.618 180 I HA -0.036 4.134 4.170 -0.000 0.000 0.284 180 I C 0.439 176.774 176.117 0.363 0.000 1.146 180 I CA 0.655 62.120 61.300 0.275 0.000 1.425 180 I CB 0.373 38.515 38.000 0.238 0.000 1.383 180 I HN -0.074 nan 8.210 nan 0.000 0.562 181 R N 4.275 124.915 120.500 0.233 0.000 2.668 181 R HA 0.328 4.668 4.340 -0.000 0.000 0.279 181 R C 0.854 177.189 176.300 0.057 0.000 0.976 181 R CA -0.856 55.311 56.100 0.111 0.000 0.978 181 R CB 1.934 32.224 30.300 -0.018 0.000 1.133 181 R HN 0.413 nan 8.270 nan 0.000 0.484 182 V N 2.549 122.468 119.914 0.009 0.000 2.469 182 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 182 V C 2.065 178.151 176.094 -0.014 0.000 1.064 182 V CA 2.188 64.480 62.300 -0.013 0.000 1.066 182 V CB -0.581 31.214 31.823 -0.047 0.000 0.667 182 V HN 0.737 nan 8.190 nan 0.000 0.461 183 K N -0.630 119.757 120.400 -0.021 0.000 2.555 183 K HA -0.078 4.242 4.320 -0.000 0.000 0.193 183 K C 0.910 177.506 176.600 -0.007 0.000 1.032 183 K CA 1.322 57.594 56.287 -0.024 0.000 1.004 183 K CB -0.093 32.383 32.500 -0.040 0.000 0.804 183 K HN 0.328 nan 8.250 nan 0.000 0.496 184 D N 0.965 121.382 120.400 0.028 0.000 2.339 184 D HA 0.139 4.779 4.640 -0.000 0.000 0.217 184 D C 0.163 176.505 176.300 0.070 0.000 1.050 184 D CA 0.242 54.284 54.000 0.070 0.000 0.856 184 D CB 0.303 41.181 40.800 0.130 0.000 0.922 184 D HN 0.293 nan 8.370 nan 0.000 0.518 185 I N 1.069 121.661 120.570 0.037 0.000 2.359 185 I HA 0.175 4.345 4.170 -0.000 0.000 0.294 185 I C 0.652 176.778 176.117 0.015 0.000 0.987 185 I CA -0.354 60.965 61.300 0.031 0.000 1.225 185 I CB 1.617 39.629 38.000 0.020 0.000 1.366 185 I HN -0.160 nan 8.210 nan 0.000 0.466 186 S N 6.751 122.463 115.700 0.020 0.000 2.851 186 S HA 0.750 5.220 4.470 -0.000 0.000 0.313 186 S C -0.652 173.955 174.600 0.013 0.000 1.163 186 S CA -1.027 57.179 58.200 0.010 0.000 0.850 186 S CB 2.539 65.743 63.200 0.007 0.000 1.245 186 S HN 0.631 nan 8.310 nan 0.000 0.558 187 R N 0.400 120.905 120.500 0.009 0.000 2.698 187 R HA 0.581 4.921 4.340 -0.000 0.000 0.275 187 R C -0.722 175.584 176.300 0.010 0.000 1.001 187 R CA -0.569 55.537 56.100 0.011 0.000 0.896 187 R CB 2.012 32.317 30.300 0.009 0.000 1.218 187 R HN 0.927 nan 8.270 nan 0.000 0.462 188 T N -1.938 112.622 114.554 0.012 0.000 2.813 188 T HA 0.043 4.393 4.350 -0.000 0.000 0.297 188 T C 0.765 175.470 174.700 0.009 0.000 1.036 188 T CA -0.617 61.489 62.100 0.010 0.000 1.044 188 T CB 0.657 69.531 68.868 0.011 0.000 0.993 188 T HN 0.427 nan 8.240 nan 0.000 0.535 189 D N 1.520 121.925 120.400 0.007 0.000 2.228 189 D HA -0.069 4.571 4.640 -0.000 0.000 0.203 189 D C 2.044 178.349 176.300 0.007 0.000 0.988 189 D CA 1.514 55.518 54.000 0.006 0.000 0.864 189 D CB -0.525 40.278 40.800 0.005 0.000 0.928 189 D HN 0.866 nan 8.370 nan 0.000 0.469 190 G N -0.847 107.959 108.800 0.009 0.000 2.985 190 G HA2 0.239 4.199 3.960 -0.000 0.000 0.209 190 G HA3 0.239 4.199 3.960 -0.000 0.000 0.209 190 G C 1.169 176.076 174.900 0.013 0.000 1.165 190 G CA 0.524 45.631 45.100 0.011 0.000 0.776 190 G HN 0.419 nan 8.290 nan 0.000 0.541 191 G N -0.629 108.178 108.800 0.013 0.000 2.144 191 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 191 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 191 G C 0.307 175.218 174.900 0.019 0.000 0.988 191 G CA -0.232 44.877 45.100 0.015 0.000 0.659 191 G HN 0.556 nan 8.290 nan 0.000 0.522 192 R N -0.016 120.495 120.500 0.018 0.000 2.265 192 R HA 0.619 4.959 4.340 -0.000 0.000 0.319 192 R C 0.965 177.277 176.300 0.020 0.000 1.006 192 R CA -0.644 55.469 56.100 0.021 0.000 0.880 192 R CB 0.753 31.065 30.300 0.019 0.000 1.077 192 R HN 0.369 nan 8.270 nan 0.000 0.454 193 M N 2.866 122.480 119.600 0.024 0.000 2.240 193 M HA 0.108 4.588 4.480 -0.000 0.000 0.317 193 M C -0.762 175.551 176.300 0.022 0.000 1.087 193 M CA 0.863 56.177 55.300 0.024 0.000 1.176 193 M CB 0.467 33.085 32.600 0.031 0.000 1.439 193 M HN 0.420 nan 8.290 nan 0.000 0.452 194 L N 4.592 125.830 121.223 0.025 0.000 2.491 194 L HA 0.452 4.792 4.340 -0.000 0.000 0.267 194 L C -1.252 175.644 176.870 0.044 0.000 0.971 194 L CA -0.381 54.476 54.840 0.028 0.000 0.857 194 L CB 1.461 43.538 42.059 0.031 0.000 1.226 194 L HN 0.622 nan 8.230 nan 0.000 0.408 195 I N 2.663 123.255 120.570 0.037 0.000 2.342 195 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 195 I C 0.267 176.424 176.117 0.066 0.000 1.010 195 I CA -0.419 60.914 61.300 0.056 0.000 1.308 195 I CB 0.891 38.916 38.000 0.042 0.000 1.400 195 I HN 0.543 nan 8.210 nan 0.000 0.488 196 H N 7.663 126.740 119.070 0.012 0.000 2.652 196 H HA 0.306 4.862 4.556 -0.000 0.000 0.298 196 H C -0.905 174.432 175.328 0.015 0.000 1.076 196 H CA -0.655 55.398 56.048 0.008 0.000 1.360 196 H CB 0.920 30.686 29.762 0.008 0.000 1.421 196 H HN 0.330 nan 8.280 nan 0.000 0.464 197 I N 5.523 125.844 120.570 -0.414 0.000 2.331 197 I HA 0.119 4.289 4.170 -0.000 0.000 0.292 197 I C 1.457 177.367 176.117 -0.345 0.000 0.998 197 I CA -0.233 60.912 61.300 -0.258 0.000 1.267 197 I CB 0.755 38.652 38.000 -0.171 0.000 1.386 197 I HN 0.757 nan 8.210 nan 0.000 0.476 198 G N 6.862 115.597 108.800 -0.108 0.000 2.648 198 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.217 198 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.217 198 G C 0.605 175.492 174.900 -0.021 0.000 1.386 198 G CA -0.078 45.010 45.100 -0.020 0.000 0.920 198 G HN 0.528 nan 8.290 nan 0.000 0.540 199 R N 1.219 121.725 120.500 0.010 0.000 2.255 199 R HA 0.456 4.796 4.340 -0.000 0.000 0.326 199 R C -0.068 176.234 176.300 0.003 0.000 0.986 199 R CA -0.048 56.059 56.100 0.011 0.000 0.847 199 R CB 0.940 31.258 30.300 0.031 0.000 1.111 199 R HN 0.474 nan 8.270 nan 0.000 0.452 200 T N 0.092 114.639 114.554 -0.010 0.000 2.876 200 T HA 0.196 4.546 4.350 -0.000 0.000 0.277 200 T C 1.115 175.821 174.700 0.010 0.000 0.997 200 T CA -0.797 61.293 62.100 -0.017 0.000 0.966 200 T CB 1.089 69.924 68.868 -0.054 0.000 1.312 200 T HN 0.605 nan 8.240 nan 0.000 0.598 201 K N 0.241 120.648 120.400 0.012 0.000 2.057 201 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 201 K C 1.243 177.866 176.600 0.038 0.000 1.049 201 K CA 1.698 58.008 56.287 0.039 0.000 0.931 201 K CB -0.549 31.978 32.500 0.046 0.000 0.714 201 K HN 0.799 nan 8.250 nan 0.000 0.440 202 T N -0.916 113.651 114.554 0.021 0.000 3.293 202 T HA 0.407 4.757 4.350 -0.000 0.000 0.276 202 T C -0.316 174.394 174.700 0.017 0.000 1.003 202 T CA -0.680 61.436 62.100 0.026 0.000 0.916 202 T CB 0.189 69.075 68.868 0.030 0.000 1.134 202 T HN 0.097 nan 8.240 nan 0.000 0.530 203 L N 0.413 121.644 121.223 0.013 0.000 2.705 203 L HA 0.641 4.981 4.340 -0.000 0.000 0.260 203 L C -1.769 175.107 176.870 0.010 0.000 0.921 203 L CA -0.621 54.224 54.840 0.007 0.000 0.948 203 L CB 2.203 44.255 42.059 -0.010 0.000 1.427 203 L HN 0.053 nan 8.230 nan 0.000 0.432 204 V N 4.775 124.699 119.914 0.017 0.000 2.443 204 V HA 0.863 4.983 4.120 -0.000 0.000 0.272 204 V C -0.753 175.353 176.094 0.020 0.000 1.002 204 V CA 0.790 63.102 62.300 0.020 0.000 0.840 204 V CB 1.354 33.194 31.823 0.027 0.000 1.042 204 V HN 0.964 nan 8.190 nan 0.000 0.446 205 S N 2.770 118.482 115.700 0.021 0.000 2.705 205 S HA 0.478 4.948 4.470 -0.000 0.000 0.280 205 S C 0.811 175.435 174.600 0.040 0.000 1.174 205 S CA 0.134 58.349 58.200 0.025 0.000 0.823 205 S CB 1.692 64.905 63.200 0.021 0.000 1.162 205 S HN 0.829 nan 8.310 nan 0.000 0.487 206 T N -1.760 112.818 114.554 0.040 0.000 3.067 206 T HA 0.279 4.629 4.350 -0.000 0.000 0.261 206 T C 1.734 176.481 174.700 0.077 0.000 1.110 206 T CA 0.725 62.856 62.100 0.052 0.000 1.113 206 T CB -0.536 68.351 68.868 0.032 0.000 0.917 206 T HN 0.897 nan 8.240 nan 0.000 0.499 207 A N 1.782 124.642 122.820 0.067 0.000 1.861 207 A HA 0.572 4.892 4.320 -0.000 0.000 0.212 207 A C 1.783 179.436 177.584 0.114 0.000 1.199 207 A CA 0.738 52.824 52.037 0.082 0.000 0.613 207 A CB -1.305 17.722 19.000 0.044 0.000 0.846 207 A HN 1.177 nan 8.150 nan 0.000 0.446 208 G N -1.755 107.065 108.800 0.033 0.000 2.791 208 G HA2 0.028 3.988 3.960 -0.000 0.000 0.256 208 G HA3 0.028 3.988 3.960 -0.000 0.000 0.256 208 G C -0.033 174.805 174.900 -0.104 0.000 1.380 208 G CA 0.103 45.156 45.100 -0.077 0.000 0.904 208 G HN 1.646 nan 8.290 nan 0.000 0.563 209 V N -0.333 119.454 119.914 -0.212 0.000 3.074 209 V HA 0.787 4.907 4.120 -0.000 0.000 0.314 209 V C -0.685 175.301 176.094 -0.180 0.000 1.117 209 V CA -0.770 61.446 62.300 -0.141 0.000 1.014 209 V CB 1.973 33.732 31.823 -0.108 0.000 1.057 209 V HN 0.857 nan 8.190 nan 0.000 0.438 210 E N 3.840 124.000 120.200 -0.066 0.000 2.133 210 E HA 0.426 4.776 4.350 -0.000 0.000 0.274 210 E C -1.115 175.460 176.600 -0.041 0.000 0.930 210 E CA -0.694 55.692 56.400 -0.024 0.000 0.770 210 E CB 1.645 31.369 29.700 0.040 0.000 1.104 210 E HN 0.398 nan 8.360 nan 0.000 0.403 211 K N 1.445 121.816 120.400 -0.049 0.000 2.240 211 K HA 0.506 4.826 4.320 -0.000 0.000 0.271 211 K C -0.510 176.070 176.600 -0.033 0.000 1.018 211 K CA -0.591 55.661 56.287 -0.058 0.000 0.874 211 K CB 1.883 34.334 32.500 -0.081 0.000 1.098 211 K HN 0.521 nan 8.250 nan 0.000 0.458 212 A N 4.857 127.657 122.820 -0.032 0.000 2.301 212 A HA 0.557 4.877 4.320 -0.000 0.000 0.312 212 A C -0.084 177.487 177.584 -0.022 0.000 1.182 212 A CA -0.655 51.371 52.037 -0.017 0.000 0.826 212 A CB 0.436 19.430 19.000 -0.010 0.000 1.134 212 A HN 0.674 nan 8.150 nan 0.000 0.501 213 L N 1.985 123.204 121.223 -0.005 0.000 2.379 213 L HA 0.409 4.749 4.340 -0.000 0.000 0.269 213 L C 1.187 178.066 176.870 0.016 0.000 1.084 213 L CA -0.613 54.227 54.840 -0.000 0.000 0.802 213 L CB 1.604 43.673 42.059 0.018 0.000 1.175 213 L HN 0.931 nan 8.230 nan 0.000 0.448 214 S N 1.095 116.811 115.700 0.026 0.000 2.589 214 S HA 0.097 4.567 4.470 -0.000 0.000 0.265 214 S C 1.055 175.689 174.600 0.057 0.000 1.342 214 S CA -0.511 57.717 58.200 0.046 0.000 1.005 214 S CB 0.742 63.987 63.200 0.075 0.000 0.909 214 S HN 0.652 nan 8.310 nan 0.000 0.555 215 L N 1.373 122.629 121.223 0.056 0.000 2.191 215 L HA 0.006 4.346 4.340 -0.000 0.000 0.212 215 L C 2.437 179.348 176.870 0.067 0.000 1.103 215 L CA 1.584 56.456 54.840 0.054 0.000 0.769 215 L CB -0.975 41.111 42.059 0.046 0.000 0.908 215 L HN 1.023 nan 8.230 nan 0.000 0.438 216 G N -1.802 107.051 108.800 0.089 0.000 2.459 216 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.213 216 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.213 216 G C 1.475 176.456 174.900 0.134 0.000 1.155 216 G CA 0.474 45.637 45.100 0.106 0.000 0.811 216 G HN 0.181 nan 8.290 nan 0.000 0.534 217 V N 1.249 121.254 119.914 0.153 0.000 2.343 217 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 217 V C 3.154 179.321 176.094 0.122 0.000 1.051 217 V CA 2.310 64.708 62.300 0.163 0.000 1.036 217 V CB -0.734 31.157 31.823 0.115 0.000 0.654 217 V HN 0.533 nan 8.190 nan 0.000 0.451 218 T N -0.913 113.695 114.554 0.090 0.000 2.803 218 T HA -0.253 4.096 4.350 -0.000 0.000 0.269 218 T C 2.010 176.759 174.700 0.081 0.000 1.052 218 T CA 1.524 63.669 62.100 0.075 0.000 1.136 218 T CB -0.207 68.694 68.868 0.054 0.000 0.864 218 T HN 0.294 nan 8.240 nan 0.000 0.467 219 K N 0.810 121.261 120.400 0.085 0.000 2.001 219 K HA 0.119 4.439 4.320 -0.000 0.000 0.208 219 K C 2.401 179.063 176.600 0.104 0.000 1.048 219 K CA 1.015 57.350 56.287 0.080 0.000 0.932 219 K CB -0.941 31.603 32.500 0.072 0.000 0.715 219 K HN 0.419 nan 8.250 nan 0.000 0.437 220 L N 0.848 122.148 121.223 0.128 0.000 2.051 220 L HA -0.234 4.106 4.340 -0.000 0.000 0.214 220 L C 2.433 179.414 176.870 0.185 0.000 1.076 220 L CA 1.150 56.085 54.840 0.157 0.000 0.758 220 L CB -0.593 41.582 42.059 0.192 0.000 0.890 220 L HN -0.058 nan 8.230 nan 0.000 0.433 221 V N -0.479 119.538 119.914 0.171 0.000 2.323 221 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 221 V C 2.338 178.530 176.094 0.164 0.000 1.041 221 V CA 1.541 63.957 62.300 0.193 0.000 1.025 221 V CB -0.399 31.508 31.823 0.139 0.000 0.656 221 V HN 0.434 nan 8.190 nan 0.000 0.451 222 E N 0.117 120.377 120.200 0.100 0.000 2.065 222 E HA -0.332 4.018 4.350 -0.000 0.000 0.201 222 E C 2.393 179.028 176.600 0.058 0.000 1.016 222 E CA 1.831 58.263 56.400 0.054 0.000 0.818 222 E CB -0.286 29.439 29.700 0.042 0.000 0.749 222 E HN 0.420 nan 8.360 nan 0.000 0.453 223 R N 0.438 120.997 120.500 0.099 0.000 2.127 223 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 223 R C 2.156 178.552 176.300 0.160 0.000 1.134 223 R CA 1.633 57.797 56.100 0.108 0.000 0.975 223 R CB -0.265 30.107 30.300 0.121 0.000 0.865 223 R HN 0.483 nan 8.270 nan 0.000 0.447 224 W N 0.378 121.685 121.300 0.012 0.000 2.494 224 W HA -0.084 4.576 4.660 0.000 0.000 0.286 224 W C 1.381 177.880 176.519 -0.034 0.000 1.218 224 W CA 0.431 57.777 57.345 0.001 0.000 1.313 224 W CB -0.150 29.314 29.460 0.007 0.000 1.105 224 W HN 0.059 nan 8.180 nan 0.000 0.561 225 I N 2.016 122.406 120.570 -0.300 0.000 2.127 225 I HA -0.411 3.759 4.170 -0.000 0.000 0.241 225 I C 2.884 178.764 176.117 -0.394 0.000 1.075 225 I CA 2.315 63.349 61.300 -0.444 0.000 1.334 225 I CB -0.471 37.414 38.000 -0.192 0.000 1.040 225 I HN 0.026 nan 8.210 nan 0.000 0.405 226 S N 0.070 115.640 115.700 -0.218 0.000 2.338 226 S HA -0.121 4.349 4.470 -0.000 0.000 0.218 226 S C 1.872 176.369 174.600 -0.173 0.000 1.032 226 S CA 1.023 59.128 58.200 -0.158 0.000 0.999 226 S CB -1.046 62.109 63.200 -0.076 0.000 0.905 226 S HN 0.220 nan 8.310 nan 0.000 0.439 227 V N 2.777 122.613 119.914 -0.129 0.000 3.284 227 V HA -0.046 4.074 4.120 -0.000 0.000 0.273 227 V C 2.255 178.248 176.094 -0.170 0.000 1.178 227 V CA 1.594 63.849 62.300 -0.076 0.000 1.177 227 V CB -0.910 30.947 31.823 0.058 0.000 0.793 227 V HN 0.875 nan 8.190 nan 0.000 0.536 228 S N -1.636 113.810 115.700 -0.425 0.000 2.733 228 S HA 0.322 4.792 4.470 -0.000 0.000 0.247 228 S C 1.252 175.623 174.600 -0.382 0.000 1.043 228 S CA 0.370 58.255 58.200 -0.526 0.000 1.066 228 S CB 0.760 63.133 63.200 -1.377 0.000 1.045 228 S HN 1.026 nan 8.310 nan 0.000 0.586 229 G N 1.885 110.496 108.800 -0.316 0.000 2.334 229 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.279 229 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.279 229 G C 0.540 175.311 174.900 -0.214 0.000 0.918 229 G CA 0.471 45.442 45.100 -0.215 0.000 1.314 229 G HN 1.422 nan 8.290 nan 0.000 0.463 230 V N -2.350 117.403 119.914 -0.268 0.000 3.635 230 V HA 0.609 4.729 4.120 -0.000 0.000 0.266 230 V C 2.309 178.315 176.094 -0.146 0.000 1.316 230 V CA 1.484 63.666 62.300 -0.198 0.000 1.060 230 V CB 0.184 31.863 31.823 -0.240 0.000 0.820 230 V HN 1.303 nan 8.190 nan 0.000 0.447 231 A N 0.665 123.390 122.820 -0.158 0.000 2.239 231 A HA -0.050 4.270 4.320 -0.000 0.000 0.209 231 A C 1.720 179.251 177.584 -0.088 0.000 1.171 231 A CA 1.245 53.214 52.037 -0.114 0.000 0.768 231 A CB -0.630 18.303 19.000 -0.112 0.000 0.790 231 A HN 0.559 nan 8.150 nan 0.000 0.478 232 D N 0.604 120.952 120.400 -0.088 0.000 2.087 232 D HA -0.123 4.517 4.640 -0.000 0.000 0.192 232 D C 0.353 176.618 176.300 -0.058 0.000 0.993 232 D CA 1.365 55.325 54.000 -0.067 0.000 0.828 232 D CB -0.099 40.664 40.800 -0.063 0.000 0.968 232 D HN 0.463 nan 8.370 nan 0.000 0.448 233 D N -0.348 120.016 120.400 -0.061 0.000 2.344 233 D HA 0.114 4.754 4.640 -0.000 0.000 0.239 233 D C -1.927 174.332 176.300 -0.067 0.000 1.064 233 D CA -2.312 51.653 54.000 -0.059 0.000 0.829 233 D CB 2.231 42.996 40.800 -0.057 0.000 1.129 233 D HN -0.119 nan 8.370 nan 0.000 0.506 234 P HA -0.055 nan 4.420 nan 0.000 0.231 234 P C 0.336 177.587 177.300 -0.082 0.000 1.158 234 P CA 0.435 63.496 63.100 -0.064 0.000 0.763 234 P CB 0.483 32.151 31.700 -0.054 0.000 0.805 235 N N -0.367 118.273 118.700 -0.100 0.000 2.336 235 N HA 0.034 4.774 4.740 -0.000 0.000 0.189 235 N C 0.381 175.759 175.510 -0.220 0.000 1.113 235 N CA 0.094 53.053 53.050 -0.152 0.000 0.858 235 N CB -0.148 38.258 38.487 -0.135 0.000 0.970 235 N HN 0.163 nan 8.380 nan 0.000 0.471 236 N N 0.791 119.405 118.700 -0.143 0.000 2.518 236 N HA 0.022 4.762 4.740 -0.000 0.000 0.266 236 N C -0.304 175.157 175.510 -0.082 0.000 1.196 236 N CA 0.180 53.164 53.050 -0.110 0.000 0.947 236 N CB 0.530 38.987 38.487 -0.050 0.000 1.098 236 N HN 0.121 nan 8.380 nan 0.000 0.450 237 Y N 1.274 121.605 120.300 0.053 0.000 2.359 237 Y HA -0.042 4.508 4.550 -0.000 0.000 0.330 237 Y C 1.651 177.605 175.900 0.091 0.000 1.143 237 Y CA -0.604 57.549 58.100 0.088 0.000 1.318 237 Y CB 0.857 39.392 38.460 0.125 0.000 1.234 237 Y HN 0.450 nan 8.280 nan 0.000 0.522 238 L N 3.006 124.383 121.223 0.256 0.000 1.990 238 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 238 L C -0.108 176.830 176.870 0.113 0.000 1.072 238 L CA 1.823 56.702 54.840 0.065 0.000 0.755 238 L CB -0.350 41.671 42.059 -0.064 0.000 0.889 238 L HN 0.405 nan 8.230 nan 0.000 0.432 239 F N -1.407 118.781 119.950 0.397 0.000 2.422 239 F HA 0.457 4.984 4.527 -0.000 0.000 0.333 239 F C 0.800 176.776 175.800 0.294 0.000 1.095 239 F CA -0.477 57.742 58.000 0.366 0.000 1.038 239 F CB 0.907 40.006 39.000 0.165 0.000 1.156 239 F HN 0.199 nan 8.300 nan 0.000 0.483 240 C N 0.373 119.970 119.300 0.497 0.000 3.642 240 C HA 0.802 5.262 4.460 -0.000 0.000 0.339 240 C C -0.699 174.430 174.990 0.232 0.000 4.441 240 C CA -1.455 57.758 59.018 0.325 0.000 1.486 240 C CB 1.611 29.542 27.740 0.318 0.000 5.028 240 C HN 0.825 nan 8.230 nan 0.000 0.513 241 R N 0.560 121.175 120.500 0.192 0.000 2.758 241 R HA 0.809 5.149 4.340 -0.000 0.000 0.265 241 R C -1.190 175.204 176.300 0.157 0.000 1.016 241 R CA -0.494 55.683 56.100 0.129 0.000 1.040 241 R CB 1.568 31.922 30.300 0.089 0.000 1.152 241 R HN 1.051 nan 8.270 nan 0.000 0.503 242 V N -1.189 118.791 119.914 0.110 0.000 2.524 242 V HA 0.527 4.647 4.120 -0.000 0.000 0.297 242 V C -0.402 175.734 176.094 0.070 0.000 1.035 242 V CA -1.193 61.176 62.300 0.115 0.000 0.867 242 V CB 1.484 33.385 31.823 0.130 0.000 1.004 242 V HN 0.656 nan 8.190 nan 0.000 0.426 243 R N 2.933 123.471 120.500 0.064 0.000 2.652 243 R HA 0.381 4.721 4.340 -0.000 0.000 0.271 243 R C 1.572 177.896 176.300 0.040 0.000 1.129 243 R CA -0.063 56.064 56.100 0.046 0.000 1.200 243 R CB 0.725 31.050 30.300 0.042 0.000 1.146 243 R HN 0.910 nan 8.270 nan 0.000 0.581 244 K N 0.650 121.068 120.400 0.031 0.000 2.160 244 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 244 K C 1.078 177.696 176.600 0.030 0.000 1.047 244 K CA 2.236 58.539 56.287 0.027 0.000 0.930 244 K CB -0.421 32.092 32.500 0.022 0.000 0.720 244 K HN 0.588 nan 8.250 nan 0.000 0.450 245 N N 0.812 119.531 118.700 0.032 0.000 2.573 245 N HA -0.047 4.693 4.740 -0.000 0.000 0.187 245 N C 1.005 176.538 175.510 0.038 0.000 1.107 245 N CA 1.048 54.116 53.050 0.031 0.000 0.918 245 N CB -0.086 38.418 38.487 0.029 0.000 0.966 245 N HN 0.516 nan 8.380 nan 0.000 0.448 246 G N -1.434 107.394 108.800 0.047 0.000 2.171 246 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.238 246 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.238 246 G C -0.634 174.312 174.900 0.075 0.000 1.039 246 G CA 0.211 45.347 45.100 0.061 0.000 0.759 246 G HN 0.338 nan 8.290 nan 0.000 0.501 247 V N 0.524 120.482 119.914 0.073 0.000 2.448 247 V HA 0.793 4.913 4.120 -0.000 0.000 0.295 247 V C 0.801 176.956 176.094 0.102 0.000 1.025 247 V CA -0.410 61.936 62.300 0.076 0.000 0.859 247 V CB 1.598 33.451 31.823 0.050 0.000 0.988 247 V HN 1.159 nan 8.190 nan 0.000 0.431 248 A N 3.856 126.753 122.820 0.127 0.000 2.425 248 A HA 0.674 4.994 4.320 -0.000 0.000 0.249 248 A C 0.671 178.319 177.584 0.106 0.000 1.084 248 A CA 0.310 52.453 52.037 0.177 0.000 0.781 248 A CB 0.571 19.686 19.000 0.192 0.000 1.019 248 A HN 1.453 nan 8.150 nan 0.000 0.490 249 A N 4.107 127.003 122.820 0.127 0.000 3.257 249 A HA 0.550 4.870 4.320 -0.000 0.000 0.308 249 A C -2.084 175.557 177.584 0.096 0.000 1.175 249 A CA -1.395 50.696 52.037 0.090 0.000 1.018 249 A CB -0.560 18.492 19.000 0.086 0.000 1.088 249 A HN 0.695 nan 8.150 nan 0.000 0.567 250 P HA 0.017 nan 4.420 nan 0.000 0.263 250 P C 0.025 177.367 177.300 0.069 0.000 1.168 250 P CA 1.037 64.175 63.100 0.063 0.000 0.759 250 P CB 0.941 32.632 31.700 -0.015 0.000 0.782 251 S N 1.271 117.034 115.700 0.105 0.000 2.685 251 S HA 0.705 5.175 4.470 -0.000 0.000 0.282 251 S C -0.204 174.446 174.600 0.084 0.000 1.159 251 S CA -0.039 58.221 58.200 0.100 0.000 0.833 251 S CB 1.439 64.723 63.200 0.141 0.000 1.151 251 S HN 0.463 nan 8.310 nan 0.000 0.485 252 A N 0.580 123.420 122.820 0.034 0.000 2.671 252 A HA 0.407 4.727 4.320 -0.000 0.000 0.265 252 A C 0.695 178.243 177.584 -0.060 0.000 1.148 252 A CA 0.434 52.403 52.037 -0.114 0.000 0.977 252 A CB 0.002 18.925 19.000 -0.129 0.000 1.242 252 A HN 0.741 nan 8.150 nan 0.000 0.591 253 T N -1.494 113.120 114.554 0.099 0.000 2.969 253 T HA 0.239 4.589 4.350 -0.000 0.000 0.258 253 T C 0.542 175.372 174.700 0.217 0.000 0.962 253 T CA 0.711 62.890 62.100 0.132 0.000 0.903 253 T CB 0.438 69.350 68.868 0.072 0.000 1.177 253 T HN 0.280 nan 8.240 nan 0.000 0.511 254 S N 2.941 118.785 115.700 0.240 0.000 2.640 254 S HA 0.425 4.895 4.470 -0.000 0.000 0.320 254 S C -0.553 174.173 174.600 0.210 0.000 1.097 254 S CA -0.849 57.463 58.200 0.187 0.000 1.092 254 S CB 0.526 63.797 63.200 0.119 0.000 0.988 254 S HN 0.441 nan 8.310 nan 0.000 0.470 255 Q N 3.348 123.168 119.800 0.033 0.000 2.221 255 Q HA 0.597 4.937 4.340 -0.000 0.000 0.242 255 Q C -0.330 175.630 176.000 -0.066 0.000 0.940 255 Q CA -1.109 54.566 55.803 -0.213 0.000 0.896 255 Q CB 0.719 28.972 28.738 -0.809 0.000 1.226 255 Q HN 0.505 nan 8.270 nan 0.000 0.463 256 L N 2.213 123.422 121.223 -0.023 0.000 2.490 256 L HA 0.101 4.441 4.340 -0.000 0.000 0.274 256 L C -0.181 176.671 176.870 -0.030 0.000 1.201 256 L CA 0.747 55.591 54.840 0.007 0.000 0.869 256 L CB 0.930 43.016 42.059 0.044 0.000 1.123 256 L HN 0.888 nan 8.230 nan 0.000 0.484 257 S N 2.029 117.716 115.700 -0.021 0.000 2.576 257 S HA 0.131 4.601 4.470 -0.000 0.000 0.276 257 S C 1.306 175.893 174.600 -0.022 0.000 1.339 257 S CA 0.057 58.247 58.200 -0.016 0.000 1.039 257 S CB 0.631 63.829 63.200 -0.004 0.000 0.902 257 S HN 0.841 nan 8.310 nan 0.000 0.516 258 T N 0.518 115.071 114.554 -0.000 0.000 2.977 258 T HA -0.103 4.247 4.350 -0.000 0.000 0.271 258 T C 1.629 176.328 174.700 -0.002 0.000 1.105 258 T CA 1.041 63.146 62.100 0.009 0.000 1.116 258 T CB -0.342 68.546 68.868 0.032 0.000 0.878 258 T HN 0.660 nan 8.240 nan 0.000 0.509 259 R N 1.780 122.275 120.500 -0.008 0.000 2.090 259 R HA 0.324 4.664 4.340 -0.000 0.000 0.228 259 R C 2.562 178.841 176.300 -0.036 0.000 1.110 259 R CA 1.306 57.398 56.100 -0.013 0.000 0.973 259 R CB -1.032 29.264 30.300 -0.007 0.000 0.869 259 R HN 0.427 nan 8.270 nan 0.000 0.440 260 A N 0.365 123.151 122.820 -0.057 0.000 1.969 260 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 260 A C 2.117 179.590 177.584 -0.185 0.000 1.169 260 A CA 1.157 53.135 52.037 -0.099 0.000 0.635 260 A CB -0.498 18.445 19.000 -0.093 0.000 0.810 260 A HN 0.334 nan 8.150 nan 0.000 0.445 261 L N -0.788 120.317 121.223 -0.197 0.000 2.109 261 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 261 L C 2.427 179.226 176.870 -0.118 0.000 1.086 261 L CA 1.372 56.001 54.840 -0.353 0.000 0.760 261 L CB -0.618 41.339 42.059 -0.171 0.000 0.910 261 L HN 0.467 nan 8.230 nan 0.000 0.437 262 E N 0.102 120.312 120.200 0.016 0.000 2.268 262 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 262 E C 2.158 178.813 176.600 0.091 0.000 0.995 262 E CA 0.781 57.244 56.400 0.104 0.000 0.836 262 E CB -0.133 29.590 29.700 0.040 0.000 0.763 262 E HN 0.554 nan 8.360 nan 0.000 0.491 263 G N 1.811 110.604 108.800 -0.011 0.000 2.414 263 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.215 263 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.215 263 G C 1.585 176.463 174.900 -0.036 0.000 1.188 263 G CA 0.411 45.498 45.100 -0.022 0.000 0.783 263 G HN 0.126 nan 8.290 nan 0.000 0.537 264 I N -0.156 120.301 120.570 -0.187 0.000 2.300 264 I HA -0.242 3.928 4.170 -0.000 0.000 0.252 264 I C 2.482 178.506 176.117 -0.156 0.000 1.119 264 I CA 1.172 62.295 61.300 -0.295 0.000 1.384 264 I CB -0.367 37.198 38.000 -0.725 0.000 1.062 264 I HN 0.098 nan 8.210 nan 0.000 0.426 265 F N 0.905 120.829 119.950 -0.043 0.000 2.094 265 F HA -0.164 4.363 4.527 -0.000 0.000 0.291 265 F C 2.706 178.652 175.800 0.244 0.000 1.109 265 F CA 1.686 59.767 58.000 0.135 0.000 1.221 265 F CB -0.565 38.514 39.000 0.132 0.000 1.014 265 F HN -0.012 nan 8.300 nan 0.000 0.473 266 E N 0.529 120.934 120.200 0.342 0.000 2.147 266 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 266 E C 2.135 178.859 176.600 0.207 0.000 1.005 266 E CA 1.365 57.895 56.400 0.217 0.000 0.810 266 E CB -0.192 29.571 29.700 0.105 0.000 0.736 266 E HN 0.360 nan 8.360 nan 0.000 0.460 267 A N 0.159 123.073 122.820 0.155 0.000 1.828 267 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 267 A C 2.472 180.165 177.584 0.181 0.000 1.203 267 A CA 2.125 54.233 52.037 0.119 0.000 0.614 267 A CB -1.248 17.782 19.000 0.050 0.000 0.844 267 A HN 0.373 nan 8.150 nan 0.000 0.445 268 T N -0.830 113.853 114.554 0.216 0.000 2.751 268 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 268 T C 1.816 176.789 174.700 0.454 0.000 1.045 268 T CA 1.768 64.060 62.100 0.320 0.000 1.142 268 T CB -0.512 68.568 68.868 0.354 0.000 0.851 268 T HN 0.633 nan 8.240 nan 0.000 0.474 269 H N 0.868 120.134 119.070 0.326 0.000 2.343 269 H HA 0.101 4.657 4.556 -0.000 0.000 0.303 269 H C 2.648 177.988 175.328 0.021 0.000 1.068 269 H CA 1.126 57.137 56.048 -0.062 0.000 1.359 269 H CB -0.081 29.505 29.762 -0.294 0.000 1.402 269 H HN 0.177 nan 8.280 nan 0.000 0.515 270 R N 1.022 121.621 120.500 0.165 0.000 2.083 270 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 270 R C 2.434 178.771 176.300 0.062 0.000 1.137 270 R CA 0.993 57.158 56.100 0.108 0.000 0.951 270 R CB -0.608 29.755 30.300 0.105 0.000 0.851 270 R HN 0.341 nan 8.270 nan 0.000 0.434 271 L N 1.356 122.628 121.223 0.082 0.000 2.357 271 L HA -0.174 4.166 4.340 -0.000 0.000 0.220 271 L C 1.378 178.262 176.870 0.023 0.000 1.123 271 L CA 1.814 56.690 54.840 0.060 0.000 0.782 271 L CB -0.237 41.876 42.059 0.090 0.000 0.910 271 L HN 0.308 nan 8.230 nan 0.000 0.442 272 I N -3.047 117.535 120.570 0.021 0.000 4.240 272 I HA -0.043 4.127 4.170 -0.000 0.000 0.331 272 I C 0.303 176.199 176.117 -0.368 0.000 1.381 272 I CA -0.011 61.217 61.300 -0.120 0.000 1.136 272 I CB 0.357 38.340 38.000 -0.030 0.000 1.137 272 I HN 0.039 nan 8.210 nan 0.000 0.411 273 Y N 0.847 120.987 120.300 -0.267 0.000 2.795 273 Y HA 0.433 4.983 4.550 -0.000 0.000 0.274 273 Y C 1.260 177.083 175.900 -0.128 0.000 1.035 273 Y CA -0.198 57.753 58.100 -0.248 0.000 1.252 273 Y CB 0.171 38.358 38.460 -0.456 0.000 1.399 273 Y HN 0.089 nan 8.280 nan 0.000 0.579 274 G N 1.813 110.639 108.800 0.043 0.000 2.791 274 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.256 274 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.256 274 G C 0.408 175.347 174.900 0.066 0.000 1.380 274 G CA -0.448 44.677 45.100 0.042 0.000 0.904 274 G HN 0.890 nan 8.290 nan 0.000 0.563 275 A N -0.009 122.839 122.820 0.047 0.000 2.622 275 A HA 0.391 4.711 4.320 -0.000 0.000 0.235 275 A C 1.103 178.718 177.584 0.051 0.000 1.013 275 A CA 1.944 54.007 52.037 0.043 0.000 0.765 275 A CB -0.198 18.818 19.000 0.026 0.000 0.921 275 A HN 1.555 nan 8.150 nan 0.000 0.506 276 K N 2.207 122.633 120.400 0.043 0.000 2.127 276 K HA 0.452 4.772 4.320 -0.000 0.000 0.240 276 K C -0.049 176.560 176.600 0.015 0.000 1.024 276 K CA -0.624 55.683 56.287 0.033 0.000 0.918 276 K CB 0.421 32.922 32.500 0.003 0.000 1.108 276 K HN 0.581 nan 8.250 nan 0.000 0.485 277 D N 0.212 120.616 120.400 0.007 0.000 2.303 277 D HA -0.148 4.492 4.640 -0.000 0.000 0.233 277 D C 0.299 176.597 176.300 -0.003 0.000 1.313 277 D CA 0.580 54.581 54.000 0.002 0.000 0.883 277 D CB 0.410 41.208 40.800 -0.003 0.000 1.220 277 D HN 0.736 nan 8.370 nan 0.000 0.490 278 D N -0.781 119.617 120.400 -0.003 0.000 2.433 278 D HA -0.029 4.611 4.640 -0.000 0.000 0.211 278 D C 1.485 177.779 176.300 -0.009 0.000 1.114 278 D CA -0.053 53.944 54.000 -0.005 0.000 0.837 278 D CB -0.159 40.640 40.800 -0.002 0.000 0.984 278 D HN 0.206 nan 8.370 nan 0.000 0.505 279 S N 0.937 116.631 115.700 -0.010 0.000 2.378 279 S HA -0.114 4.356 4.470 -0.000 0.000 0.229 279 S C 1.794 176.383 174.600 -0.017 0.000 1.052 279 S CA 2.909 61.102 58.200 -0.012 0.000 1.084 279 S CB -0.750 62.443 63.200 -0.011 0.000 0.950 279 S HN 0.730 nan 8.310 nan 0.000 0.440 280 G N 0.480 109.265 108.800 -0.026 0.000 2.140 280 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.211 280 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.211 280 G C -0.271 174.603 174.900 -0.044 0.000 1.013 280 G CA 0.227 45.307 45.100 -0.033 0.000 0.705 280 G HN 0.628 nan 8.290 nan 0.000 0.508 281 Q N -0.569 119.203 119.800 -0.047 0.000 2.215 281 Q HA 0.650 4.990 4.340 -0.000 0.000 0.256 281 Q C 0.714 176.654 176.000 -0.100 0.000 0.972 281 Q CA -0.881 54.890 55.803 -0.054 0.000 0.889 281 Q CB 1.443 30.166 28.738 -0.024 0.000 1.281 281 Q HN 0.406 nan 8.270 nan 0.000 0.456 282 R N 0.341 120.750 120.500 -0.153 0.000 2.577 282 R HA 0.196 4.536 4.340 -0.000 0.000 0.269 282 R C -0.594 175.556 176.300 -0.250 0.000 1.084 282 R CA -0.366 55.518 56.100 -0.360 0.000 1.163 282 R CB 0.365 30.267 30.300 -0.665 0.000 1.100 282 R HN 0.708 nan 8.270 nan 0.000 0.547 283 Y N -0.690 119.571 120.300 -0.065 0.000 3.389 283 Y HA -0.243 4.307 4.550 -0.000 0.000 0.213 283 Y C 0.860 176.690 175.900 -0.117 0.000 1.272 283 Y CA -0.230 57.822 58.100 -0.080 0.000 1.444 283 Y CB -1.893 36.537 38.460 -0.050 0.000 1.445 283 Y HN 0.582 nan 8.280 nan 0.000 0.583 284 L N -0.739 120.445 121.223 -0.066 0.000 2.446 284 L HA 0.327 4.667 4.340 -0.000 0.000 0.219 284 L C 1.370 178.049 176.870 -0.317 0.000 1.116 284 L CA 0.755 55.524 54.840 -0.119 0.000 0.844 284 L CB 0.164 42.167 42.059 -0.093 0.000 0.970 284 L HN 0.444 nan 8.230 nan 0.000 0.457 285 A N -1.929 120.657 122.820 -0.390 0.000 2.556 285 A HA 0.480 4.800 4.320 -0.000 0.000 0.294 285 A C -1.497 175.884 177.584 -0.339 0.000 1.091 285 A CA -0.603 50.913 52.037 -0.868 0.000 0.704 285 A CB 0.624 19.236 19.000 -0.647 0.000 1.300 285 A HN 0.038 nan 8.150 nan 0.000 0.406 286 W N 2.078 123.200 121.300 -0.296 0.000 2.409 286 W HA 0.287 4.947 4.660 -0.000 0.000 0.338 286 W C 0.827 177.309 176.519 -0.062 0.000 1.273 286 W CA 0.592 57.931 57.345 -0.011 0.000 1.299 286 W CB -0.249 29.406 29.460 0.326 0.000 1.192 286 W HN 0.869 nan 8.180 nan 0.000 0.565 287 S N 1.236 116.940 115.700 0.006 0.000 2.786 287 S HA 0.716 5.186 4.470 -0.000 0.000 0.302 287 S C 1.211 175.439 174.600 -0.620 0.000 1.080 287 S CA -0.241 57.878 58.200 -0.135 0.000 0.925 287 S CB 0.979 64.202 63.200 0.039 0.000 1.325 287 S HN 0.435 nan 8.310 nan 0.000 0.576 288 G N 0.099 108.709 108.800 -0.316 0.000 2.433 288 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 288 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 288 G C 1.062 175.750 174.900 -0.354 0.000 1.186 288 G CA 0.961 45.867 45.100 -0.322 0.000 0.779 288 G HN 0.802 nan 8.290 nan 0.000 0.543 289 H N 0.510 119.431 119.070 -0.249 0.000 2.563 289 H HA 0.186 4.742 4.556 -0.000 0.000 0.272 289 H C 2.659 177.825 175.328 -0.269 0.000 1.005 289 H CA 0.703 56.634 56.048 -0.195 0.000 1.171 289 H CB 0.209 29.918 29.762 -0.088 0.000 1.351 289 H HN 0.275 nan 8.280 nan 0.000 0.602 290 S N -0.421 115.086 115.700 -0.322 0.000 2.400 290 S HA -0.208 4.262 4.470 -0.000 0.000 0.232 290 S C 2.367 176.890 174.600 -0.128 0.000 1.025 290 S CA 0.963 59.022 58.200 -0.236 0.000 0.993 290 S CB -0.157 62.888 63.200 -0.257 0.000 0.808 290 S HN 0.637 nan 8.310 nan 0.000 0.478 291 A N 1.484 124.210 122.820 -0.157 0.000 1.970 291 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 291 A C 2.114 179.669 177.584 -0.049 0.000 1.170 291 A CA 0.644 52.706 52.037 0.041 0.000 0.645 291 A CB -0.290 18.727 19.000 0.028 0.000 0.816 291 A HN 0.354 nan 8.150 nan 0.000 0.447 292 R N -0.560 119.835 120.500 -0.175 0.000 2.088 292 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 292 R C 2.235 178.509 176.300 -0.044 0.000 1.136 292 R CA 1.761 57.786 56.100 -0.125 0.000 0.926 292 R CB -0.843 29.348 30.300 -0.182 0.000 0.837 292 R HN 0.472 nan 8.270 nan 0.000 0.429 293 V N 0.588 120.309 119.914 -0.322 0.000 2.490 293 V HA -0.112 4.008 4.120 -0.000 0.000 0.250 293 V C 1.874 177.868 176.094 -0.167 0.000 1.061 293 V CA 2.378 64.303 62.300 -0.624 0.000 1.064 293 V CB -0.806 30.294 31.823 -1.205 0.000 0.670 293 V HN 0.467 nan 8.190 nan 0.000 0.461 294 G N -0.198 108.575 108.800 -0.045 0.000 2.484 294 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.215 294 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.215 294 G C 1.830 176.821 174.900 0.151 0.000 1.219 294 G CA 1.241 46.403 45.100 0.103 0.000 0.791 294 G HN 0.914 nan 8.290 nan 0.000 0.550 295 A N 1.098 123.989 122.820 0.118 0.000 1.978 295 A HA 0.179 4.499 4.320 -0.000 0.000 0.220 295 A C 2.812 180.420 177.584 0.041 0.000 1.170 295 A CA 2.406 54.417 52.037 -0.043 0.000 0.636 295 A CB -0.829 17.911 19.000 -0.434 0.000 0.810 295 A HN 0.925 nan 8.150 nan 0.000 0.448 296 A N -0.047 122.842 122.820 0.115 0.000 1.892 296 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 296 A C 2.246 179.901 177.584 0.118 0.000 1.188 296 A CA 1.925 54.080 52.037 0.197 0.000 0.631 296 A CB -0.474 18.727 19.000 0.336 0.000 0.822 296 A HN 0.580 nan 8.150 nan 0.000 0.447 297 R N -0.426 120.133 120.500 0.100 0.000 2.070 297 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 297 R C 1.953 178.300 176.300 0.079 0.000 1.138 297 R CA 1.457 57.605 56.100 0.080 0.000 0.936 297 R CB -0.551 29.792 30.300 0.072 0.000 0.839 297 R HN 0.465 nan 8.270 nan 0.000 0.429 298 D N 0.400 120.861 120.400 0.102 0.000 2.170 298 D HA -0.248 4.391 4.640 -0.000 0.000 0.193 298 D C 1.887 178.234 176.300 0.079 0.000 1.004 298 D CA 1.610 55.675 54.000 0.109 0.000 0.860 298 D CB -0.113 40.799 40.800 0.186 0.000 0.931 298 D HN 0.244 nan 8.370 nan 0.000 0.448 299 M N 0.288 119.927 119.600 0.065 0.000 2.064 299 M HA -0.152 4.328 4.480 -0.000 0.000 0.260 299 M C 2.432 178.758 176.300 0.044 0.000 1.073 299 M CA 1.496 56.826 55.300 0.049 0.000 1.124 299 M CB -0.242 32.387 32.600 0.048 0.000 1.326 299 M HN -0.017 nan 8.290 nan 0.000 0.410 300 A N 0.177 123.023 122.820 0.044 0.000 1.940 300 A HA -0.273 4.047 4.320 -0.000 0.000 0.221 300 A C 2.129 179.730 177.584 0.028 0.000 1.190 300 A CA 2.269 54.324 52.037 0.029 0.000 0.647 300 A CB -0.942 18.073 19.000 0.024 0.000 0.821 300 A HN 0.514 nan 8.150 nan 0.000 0.457 301 R N -0.770 119.752 120.500 0.037 0.000 2.189 301 R HA 0.021 4.361 4.340 -0.000 0.000 0.223 301 R C 1.751 178.070 176.300 0.033 0.000 1.092 301 R CA 1.019 57.139 56.100 0.035 0.000 0.989 301 R CB -0.235 30.091 30.300 0.042 0.000 0.876 301 R HN 0.467 nan 8.270 nan 0.000 0.457 302 A N -0.466 122.376 122.820 0.037 0.000 2.307 302 A HA 0.261 4.581 4.320 -0.000 0.000 0.218 302 A C 1.017 178.617 177.584 0.027 0.000 1.228 302 A CA 0.504 52.561 52.037 0.034 0.000 0.857 302 A CB 0.127 19.151 19.000 0.041 0.000 0.897 302 A HN 0.452 nan 8.150 nan 0.000 0.495 303 G N -0.730 108.084 108.800 0.023 0.000 2.160 303 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 303 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 303 G C 0.146 175.056 174.900 0.018 0.000 1.022 303 G CA 0.118 45.229 45.100 0.018 0.000 0.741 303 G HN 0.734 nan 8.290 nan 0.000 0.508 304 V N 1.260 121.187 119.914 0.022 0.000 2.811 304 V HA 0.490 4.610 4.120 -0.000 0.000 0.302 304 V C 1.529 177.635 176.094 0.019 0.000 1.063 304 V CA 0.264 62.577 62.300 0.022 0.000 1.088 304 V CB 1.420 33.260 31.823 0.028 0.000 0.982 304 V HN 1.092 nan 8.190 nan 0.000 0.485 305 S N 5.000 120.711 115.700 0.017 0.000 2.589 305 S HA 0.224 4.694 4.470 -0.000 0.000 0.265 305 S C 1.153 175.763 174.600 0.016 0.000 1.342 305 S CA -0.521 57.687 58.200 0.014 0.000 1.005 305 S CB 0.517 63.724 63.200 0.013 0.000 0.909 305 S HN 0.438 nan 8.310 nan 0.000 0.555 306 I N 2.250 122.826 120.570 0.009 0.000 2.113 306 I HA -0.052 4.118 4.170 -0.000 0.000 0.238 306 I C -0.237 175.896 176.117 0.026 0.000 1.070 306 I CA 0.966 62.271 61.300 0.008 0.000 1.332 306 I CB -2.795 35.202 38.000 -0.005 0.000 1.044 306 I HN 0.617 nan 8.210 nan 0.000 0.402 307 P HA -0.194 nan 4.420 nan 0.000 0.216 307 P C 1.359 178.684 177.300 0.042 0.000 1.150 307 P CA 1.687 64.806 63.100 0.032 0.000 0.843 307 P CB -0.118 31.595 31.700 0.021 0.000 0.787 308 E N -0.557 119.665 120.200 0.037 0.000 2.158 308 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 308 E C 2.228 178.866 176.600 0.062 0.000 0.982 308 E CA 0.495 56.918 56.400 0.038 0.000 0.823 308 E CB -0.283 29.433 29.700 0.026 0.000 0.766 308 E HN 0.303 nan 8.360 nan 0.000 0.468 309 I N 0.465 121.084 120.570 0.081 0.000 2.676 309 I HA -0.220 3.950 4.170 -0.000 0.000 0.259 309 I C 2.263 178.533 176.117 0.255 0.000 1.194 309 I CA 0.523 61.908 61.300 0.140 0.000 1.473 309 I CB -0.025 38.038 38.000 0.104 0.000 1.096 309 I HN 0.162 nan 8.210 nan 0.000 0.443 310 M N 0.178 119.894 119.600 0.192 0.000 2.074 310 M HA -0.198 4.282 4.480 -0.000 0.000 0.259 310 M C 2.355 178.751 176.300 0.160 0.000 1.079 310 M CA 1.849 57.297 55.300 0.247 0.000 1.119 310 M CB -0.483 32.202 32.600 0.140 0.000 1.297 310 M HN 0.043 nan 8.290 nan 0.000 0.416 311 Q N -0.293 119.551 119.800 0.074 0.000 2.118 311 Q HA -0.284 4.056 4.340 -0.000 0.000 0.211 311 Q C 2.069 178.049 176.000 -0.033 0.000 0.998 311 Q CA 2.342 58.152 55.803 0.013 0.000 0.872 311 Q CB -0.703 28.039 28.738 0.007 0.000 0.925 311 Q HN 0.663 nan 8.270 nan 0.000 0.414 312 A N 0.184 122.997 122.820 -0.011 0.000 1.873 312 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 312 A C 2.196 179.652 177.584 -0.214 0.000 1.193 312 A CA 2.148 54.142 52.037 -0.072 0.000 0.629 312 A CB -1.046 17.947 19.000 -0.012 0.000 0.826 312 A HN 0.519 nan 8.150 nan 0.000 0.447 313 G N -2.550 106.059 108.800 -0.319 0.000 2.880 313 G HA2 0.378 4.338 3.960 -0.000 0.000 0.209 313 G HA3 0.378 4.338 3.960 -0.000 0.000 0.209 313 G C 1.131 175.453 174.900 -0.963 0.000 1.157 313 G CA 0.600 45.074 45.100 -1.043 0.000 0.779 313 G HN 1.760 nan 8.290 nan 0.000 0.539 314 G N -1.223 107.309 108.800 -0.447 0.000 2.160 314 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 314 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 314 G C 0.339 175.113 174.900 -0.210 0.000 1.022 314 G CA 0.041 44.964 45.100 -0.294 0.000 0.741 314 G HN 0.245 nan 8.290 nan 0.000 0.508 315 W N -1.386 119.902 121.300 -0.020 0.000 2.353 315 W HA 0.707 5.367 4.660 0.000 0.000 0.377 315 W C 1.166 177.673 176.519 -0.021 0.000 1.375 315 W CA 0.403 57.735 57.345 -0.021 0.000 1.503 315 W CB 0.850 30.294 29.460 -0.028 0.000 1.345 315 W HN 0.049 nan 8.180 nan 0.000 0.683 316 T N -0.756 113.942 114.554 0.241 0.000 3.168 316 T HA -0.024 4.326 4.350 -0.000 0.000 0.261 316 T C 0.372 175.112 174.700 0.067 0.000 0.931 316 T CA -0.059 62.110 62.100 0.116 0.000 0.949 316 T CB 0.327 69.241 68.868 0.077 0.000 1.229 316 T HN 0.275 nan 8.240 nan 0.000 0.504 317 N N 0.509 119.234 118.700 0.042 0.000 2.452 317 N HA 0.305 5.045 4.740 -0.000 0.000 0.296 317 N C 0.597 176.059 175.510 -0.080 0.000 1.304 317 N CA -0.020 53.016 53.050 -0.023 0.000 0.956 317 N CB 0.824 39.285 38.487 -0.043 0.000 1.106 317 N HN -0.110 nan 8.380 nan 0.000 0.555 318 V N -0.230 119.606 119.914 -0.131 0.000 3.398 318 V HA 0.262 4.382 4.120 -0.000 0.000 0.298 318 V C 1.148 177.084 176.094 -0.264 0.000 1.496 318 V CA -0.268 61.916 62.300 -0.192 0.000 1.044 318 V CB -0.491 31.257 31.823 -0.125 0.000 0.880 318 V HN 0.474 nan 8.190 nan 0.000 0.443 319 N N 1.692 120.247 118.700 -0.241 0.000 1.997 319 N HA -0.169 4.571 4.740 -0.000 0.000 0.198 319 N C 1.616 176.901 175.510 -0.375 0.000 1.070 319 N CA 2.189 55.089 53.050 -0.250 0.000 0.864 319 N CB -0.353 38.020 38.487 -0.190 0.000 1.066 319 N HN 0.300 nan 8.380 nan 0.000 0.425 320 I N 0.397 120.680 120.570 -0.478 0.000 2.182 320 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 320 I C 2.088 177.638 176.117 -0.946 0.000 1.073 320 I CA 0.983 61.848 61.300 -0.725 0.000 1.335 320 I CB -0.662 36.893 38.000 -0.741 0.000 1.031 320 I HN 0.053 nan 8.210 nan 0.000 0.420 321 V N -0.151 119.239 119.914 -0.873 0.000 2.231 321 V HA -0.366 3.754 4.120 -0.000 0.000 0.248 321 V C 2.507 178.396 176.094 -0.341 0.000 1.054 321 V CA 2.055 63.963 62.300 -0.652 0.000 1.015 321 V CB -0.701 30.794 31.823 -0.547 0.000 0.638 321 V HN 0.377 nan 8.190 nan 0.000 0.444 322 M N 0.175 119.601 119.600 -0.290 0.000 2.202 322 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 322 M C 2.082 178.296 176.300 -0.144 0.000 1.063 322 M CA 1.396 56.594 55.300 -0.171 0.000 1.097 322 M CB -1.842 30.667 32.600 -0.152 0.000 1.382 322 M HN 0.496 nan 8.290 nan 0.000 0.413 323 N N 0.059 118.623 118.700 -0.227 0.000 2.244 323 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 323 N C 1.382 176.887 175.510 -0.008 0.000 1.016 323 N CA 0.977 53.930 53.050 -0.161 0.000 0.866 323 N CB -0.001 38.329 38.487 -0.262 0.000 0.980 323 N HN 0.505 nan 8.380 nan 0.000 0.430 324 Y N 0.119 120.356 120.300 -0.106 0.000 2.578 324 Y HA 0.093 4.643 4.550 -0.000 0.000 0.297 324 Y C 0.558 176.428 175.900 -0.050 0.000 1.176 324 Y CA -0.598 57.459 58.100 -0.071 0.000 1.315 324 Y CB 0.442 38.860 38.460 -0.070 0.000 1.031 324 Y HN -0.031 nan 8.280 nan 0.000 0.524 325 I N -0.061 120.561 120.570 0.087 0.000 2.793 325 I HA 0.317 4.487 4.170 -0.000 0.000 0.313 325 I C 0.716 176.850 176.117 0.029 0.000 0.998 325 I CA -0.631 60.696 61.300 0.046 0.000 1.140 325 I CB 1.783 39.790 38.000 0.012 0.000 1.327 325 I HN 0.074 nan 8.210 nan 0.000 0.491 326 R N 2.151 122.666 120.500 0.024 0.000 2.519 326 R HA 0.019 4.359 4.340 -0.000 0.000 0.050 326 R C 0.439 176.752 176.300 0.021 0.000 0.501 326 R CA 0.037 56.148 56.100 0.018 0.000 0.746 326 R CB -1.082 29.230 30.300 0.019 0.000 0.882 326 R HN 0.675 nan 8.270 nan 0.000 0.576 327 N N 0.833 119.548 118.700 0.025 0.000 0.937 327 N HA -0.282 4.458 4.740 -0.000 0.000 0.158 327 N C 0.222 175.748 175.510 0.026 0.000 0.279 327 N CA 2.192 55.259 53.050 0.027 0.000 0.922 327 N CB -0.793 37.708 38.487 0.024 0.000 1.720 327 N HN 0.359 nan 8.380 nan 0.000 0.551 328 L N 1.573 122.809 121.223 0.022 0.000 2.371 328 L HA 0.165 4.505 4.340 -0.000 0.000 0.272 328 L C 1.238 178.118 176.870 0.018 0.000 1.124 328 L CA -0.025 54.828 54.840 0.021 0.000 0.816 328 L CB 0.657 42.726 42.059 0.018 0.000 1.129 328 L HN 0.312 nan 8.230 nan 0.000 0.448 329 D N 0.109 120.520 120.400 0.019 0.000 3.208 329 D HA 0.035 4.675 4.640 -0.000 0.000 0.281 329 D C 1.546 177.855 176.300 0.014 0.000 1.328 329 D CA 0.412 54.422 54.000 0.016 0.000 1.102 329 D CB 0.220 41.031 40.800 0.019 0.000 1.267 329 D HN 0.514 nan 8.370 nan 0.000 0.405 330 S N 1.803 117.513 115.700 0.016 0.000 2.485 330 S HA -0.154 4.316 4.470 -0.000 0.000 0.211 330 S C 1.808 176.415 174.600 0.012 0.000 1.237 330 S CA 1.020 59.228 58.200 0.014 0.000 1.796 330 S CB -0.508 62.701 63.200 0.015 0.000 0.923 330 S HN 0.252 nan 8.310 nan 0.000 0.374 331 E N 0.734 120.941 120.200 0.012 0.000 2.085 331 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 331 E C 0.406 177.012 176.600 0.010 0.000 0.994 331 E CA 1.079 57.485 56.400 0.010 0.000 0.801 331 E CB -0.392 29.314 29.700 0.010 0.000 0.743 331 E HN 0.505 nan 8.360 nan 0.000 0.453 332 T N -1.549 113.013 114.554 0.012 0.000 0.541 332 T HA -0.107 4.243 4.350 -0.000 0.000 0.774 332 T C 0.201 174.907 174.700 0.011 0.000 0.992 332 T CA 0.436 62.543 62.100 0.012 0.000 4.077 332 T CB -0.884 67.990 68.868 0.010 0.000 2.303 332 T HN 0.530 nan 8.240 nan 0.000 0.398 333 G N -0.885 107.921 108.800 0.010 0.000 3.198 333 G HA2 0.817 4.777 3.960 -0.000 0.000 0.166 333 G HA3 0.817 4.777 3.960 -0.000 0.000 0.166 333 G C 0.706 175.610 174.900 0.007 0.000 1.134 333 G CA 1.013 46.119 45.100 0.009 0.000 0.941 333 G HN 2.053 nan 8.290 nan 0.000 0.639 334 A N -0.579 122.245 122.820 0.007 0.000 5.213 334 A HA -0.320 4.000 4.320 -0.000 0.000 0.347 334 A C 2.195 179.781 177.584 0.003 0.000 1.682 334 A CA 3.450 55.490 52.037 0.004 0.000 0.701 334 A CB -1.501 17.501 19.000 0.003 0.000 1.474 334 A HN 0.911 nan 8.150 nan 0.000 0.405 335 M N -1.154 118.447 119.600 0.002 0.000 2.086 335 M HA -0.084 4.396 4.480 -0.000 0.000 0.261 335 M C 2.311 178.612 176.300 0.003 0.000 1.067 335 M CA 2.157 57.458 55.300 0.002 0.000 1.116 335 M CB -2.044 30.556 32.600 0.001 0.000 1.348 335 M HN 0.573 nan 8.290 nan 0.000 0.407 336 V N 0.622 120.538 119.914 0.003 0.000 2.217 336 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 336 V C 2.535 178.632 176.094 0.004 0.000 1.050 336 V CA 2.189 64.492 62.300 0.004 0.000 1.007 336 V CB -0.815 31.011 31.823 0.005 0.000 0.639 336 V HN 0.448 nan 8.190 nan 0.000 0.452 337 R N -0.824 119.679 120.500 0.005 0.000 2.153 337 R HA -0.214 4.126 4.340 -0.000 0.000 0.252 337 R C 2.231 178.533 176.300 0.004 0.000 1.158 337 R CA 1.605 57.708 56.100 0.005 0.000 0.975 337 R CB -0.482 29.822 30.300 0.006 0.000 0.871 337 R HN 0.368 nan 8.270 nan 0.000 0.450 338 L N 0.656 121.881 121.223 0.004 0.000 2.044 338 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 338 L C 2.249 179.121 176.870 0.002 0.000 1.075 338 L CA 1.570 56.412 54.840 0.003 0.000 0.747 338 L CB -0.740 41.320 42.059 0.002 0.000 0.903 338 L HN 0.274 nan 8.230 nan 0.000 0.435 339 L N -0.260 120.965 121.223 0.002 0.000 2.046 339 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 339 L C 1.334 178.206 176.870 0.002 0.000 1.077 339 L CA 0.969 55.810 54.840 0.002 0.000 0.747 339 L CB -0.333 41.727 42.059 0.002 0.000 0.896 339 L HN 0.279 nan 8.230 nan 0.000 0.432 340 E N 0.730 120.931 120.200 0.003 0.000 2.528 340 E HA -0.035 4.315 4.350 -0.000 0.000 0.237 340 E C 0.015 176.616 176.600 0.003 0.000 1.408 340 E CA -0.394 56.008 56.400 0.003 0.000 1.571 340 E CB -0.423 29.279 29.700 0.004 0.000 1.395 340 E HN 0.282 nan 8.360 nan 0.000 0.438 341 D N 0.000 120.402 120.400 0.003 0.000 6.856 341 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 341 D CA 0.000 54.002 54.000 0.003 0.000 0.868 341 D CB 0.000 40.801 40.800 0.002 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683