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 3c29_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 0.000 174.616 174.600 0.027 0.000 1.055 20 S CA 0.000 58.210 58.200 0.016 0.000 1.107 20 S CB 0.000 63.205 63.200 0.008 0.000 0.593 21 D N 2.051 122.464 120.400 0.022 0.000 2.144 21 D HA -0.003 4.638 4.640 0.000 0.000 0.199 21 D C 1.873 178.192 176.300 0.031 0.000 0.984 21 D CA 1.263 55.278 54.000 0.025 0.000 0.834 21 D CB -0.173 40.640 40.800 0.020 0.000 0.955 21 D HN 0.532 nan 8.370 nan 0.000 0.465 22 E N 0.465 120.683 120.200 0.030 0.000 2.058 22 E HA -0.130 4.220 4.350 0.000 0.000 0.194 22 E C 2.421 179.049 176.600 0.047 0.000 0.997 22 E CA 0.541 56.962 56.400 0.036 0.000 0.801 22 E CB -0.395 29.323 29.700 0.031 0.000 0.746 22 E HN 0.169 nan 8.360 nan 0.000 0.450 23 V N 1.490 121.434 119.914 0.051 0.000 2.287 23 V HA -0.274 3.846 4.120 0.000 0.000 0.248 23 V C 2.518 178.654 176.094 0.071 0.000 1.053 23 V CA 1.919 64.264 62.300 0.074 0.000 1.027 23 V CB -0.476 31.404 31.823 0.096 0.000 0.646 23 V HN 0.206 nan 8.190 nan 0.000 0.447 24 R N -0.281 120.253 120.500 0.056 0.000 2.081 24 R HA -0.170 4.170 4.340 0.000 0.000 0.235 24 R C 2.513 178.841 176.300 0.046 0.000 1.131 24 R CA 1.462 57.587 56.100 0.042 0.000 0.960 24 R CB -0.359 29.961 30.300 0.033 0.000 0.856 24 R HN 0.407 nan 8.270 nan 0.000 0.436 25 K N 0.794 121.224 120.400 0.050 0.000 2.026 25 K HA -0.148 4.172 4.320 0.000 0.000 0.208 25 K C 1.542 178.185 176.600 0.072 0.000 1.048 25 K CA 1.449 57.770 56.287 0.056 0.000 0.929 25 K CB -0.079 32.450 32.500 0.048 0.000 0.713 25 K HN 0.109 nan 8.250 nan 0.000 0.439 26 N N 1.224 119.967 118.700 0.072 0.000 2.069 26 N HA -0.172 4.568 4.740 0.000 0.000 0.191 26 N C 1.807 177.379 175.510 0.104 0.000 1.031 26 N CA 0.906 54.007 53.050 0.085 0.000 0.852 26 N CB -0.409 38.125 38.487 0.078 0.000 1.018 26 N HN 0.092 nan 8.380 nan 0.000 0.423 27 L N 0.756 122.032 121.223 0.087 0.000 2.046 27 L HA -0.005 4.335 4.340 0.000 0.000 0.208 27 L C 2.347 179.309 176.870 0.153 0.000 1.077 27 L CA 1.197 56.094 54.840 0.094 0.000 0.747 27 L CB -0.971 41.099 42.059 0.018 0.000 0.896 27 L HN 0.143 nan 8.230 nan 0.000 0.432 28 M N -0.680 118.994 119.600 0.123 0.000 2.108 28 M HA -0.233 4.247 4.480 0.000 0.000 0.261 28 M C 1.714 178.133 176.300 0.198 0.000 1.066 28 M CA 1.687 57.079 55.300 0.154 0.000 1.107 28 M CB -0.283 32.377 32.600 0.100 0.000 1.356 28 M HN 0.180 nan 8.290 nan 0.000 0.406 29 D N -0.735 119.762 120.400 0.162 0.000 2.144 29 D HA -0.161 4.479 4.640 0.000 0.000 0.200 29 D C 1.948 178.375 176.300 0.211 0.000 0.978 29 D CA 1.129 55.221 54.000 0.154 0.000 0.833 29 D CB -0.283 40.590 40.800 0.123 0.000 0.961 29 D HN 0.412 nan 8.370 nan 0.000 0.470 30 M N -0.548 119.212 119.600 0.267 0.000 2.117 30 M HA -0.165 4.315 4.480 0.000 0.000 0.262 30 M C 1.993 178.587 176.300 0.490 0.000 1.065 30 M CA 1.148 56.684 55.300 0.393 0.000 1.114 30 M CB -0.099 32.698 32.600 0.328 0.000 1.361 30 M HN -0.043 nan 8.290 nan 0.000 0.408 31 F N 0.590 120.685 119.950 0.243 0.000 2.146 31 F HA -0.173 4.354 4.527 0.000 0.000 0.298 31 F C 2.518 178.316 175.800 -0.002 0.000 1.096 31 F CA 1.659 59.690 58.000 0.051 0.000 1.275 31 F CB -0.484 38.501 39.000 -0.024 0.000 1.008 31 F HN 0.069 nan 8.300 nan 0.000 0.480 32 R N 0.265 120.798 120.500 0.056 0.000 2.096 32 R HA -0.179 4.161 4.340 0.000 0.000 0.240 32 R C 0.497 176.752 176.300 -0.076 0.000 1.139 32 R CA 2.097 58.176 56.100 -0.035 0.000 0.952 32 R CB -0.498 29.840 30.300 0.064 0.000 0.854 32 R HN 0.195 nan 8.270 nan 0.000 0.436 33 D N 0.194 120.617 120.400 0.039 0.000 2.722 33 D HA 0.003 4.643 4.640 0.000 0.000 0.239 33 D C 0.996 177.397 176.300 0.168 0.000 1.249 33 D CA -0.030 54.007 54.000 0.062 0.000 0.830 33 D CB 0.290 41.136 40.800 0.075 0.000 1.025 33 D HN 0.412 nan 8.370 nan 0.000 0.486 34 R N 0.381 120.919 120.500 0.064 0.000 2.170 34 R HA -0.158 4.182 4.340 0.000 0.000 0.242 34 R C 1.157 177.688 176.300 0.385 0.000 1.145 34 R CA 1.069 57.311 56.100 0.237 0.000 0.984 34 R CB -0.321 29.507 30.300 -0.787 0.000 0.869 34 R HN 0.167 nan 8.270 nan 0.000 0.455 35 Q N 0.290 120.151 119.800 0.102 0.000 2.500 35 Q HA 0.015 4.355 4.340 0.000 0.000 0.213 35 Q C 1.967 178.015 176.000 0.080 0.000 0.974 35 Q CA 0.963 56.818 55.803 0.086 0.000 0.918 35 Q CB 0.146 28.883 28.738 -0.001 0.000 0.980 35 Q HN 0.581 nan 8.270 nan 0.000 0.505 36 A N 0.292 123.134 122.820 0.035 0.000 2.067 36 A HA -0.035 4.285 4.320 0.000 0.000 0.219 36 A C 0.545 177.905 177.584 -0.373 0.000 1.158 36 A CA 0.816 52.716 52.037 -0.230 0.000 0.661 36 A CB -0.018 18.728 19.000 -0.423 0.000 0.801 36 A HN 0.165 nan 8.150 nan 0.000 0.452 37 F N -1.386 118.672 119.950 0.181 0.000 2.497 37 F HA 0.509 5.036 4.527 0.000 0.000 0.331 37 F C 0.954 176.846 175.800 0.152 0.000 1.060 37 F CA -0.758 57.308 58.000 0.109 0.000 0.989 37 F CB 1.206 40.178 39.000 -0.047 0.000 1.245 37 F HN -0.118 nan 8.300 nan 0.000 0.486 38 S N 0.585 116.454 115.700 0.282 0.000 2.549 38 S HA 0.038 4.508 4.470 0.000 0.000 0.283 38 S C 1.137 175.884 174.600 0.245 0.000 1.320 38 S CA -0.443 57.876 58.200 0.198 0.000 1.058 38 S CB 0.343 63.648 63.200 0.175 0.000 0.882 38 S HN 0.695 nan 8.310 nan 0.000 0.498 39 E N 3.373 123.646 120.200 0.121 0.000 2.169 39 E HA -0.280 4.070 4.350 0.000 0.000 0.202 39 E C 1.225 177.845 176.600 0.033 0.000 1.016 39 E CA 2.009 58.442 56.400 0.055 0.000 0.817 39 E CB -0.454 29.137 29.700 -0.183 0.000 0.736 39 E HN 0.776 nan 8.360 nan 0.000 0.462 40 H N 0.494 119.654 119.070 0.150 0.000 2.389 40 H HA 0.006 4.562 4.556 0.000 0.000 0.299 40 H C 2.226 177.595 175.328 0.069 0.000 1.081 40 H CA 1.718 57.825 56.048 0.099 0.000 1.345 40 H CB -0.448 29.356 29.762 0.070 0.000 1.393 40 H HN 0.242 nan 8.280 nan 0.000 0.520 41 T N 0.474 115.108 114.554 0.134 0.000 2.684 41 T HA -0.194 4.156 4.350 0.000 0.000 0.267 41 T C 1.912 176.541 174.700 -0.118 0.000 1.036 41 T CA 1.417 63.491 62.100 -0.044 0.000 1.148 41 T CB -0.507 68.275 68.868 -0.144 0.000 0.863 41 T HN 0.439 nan 8.240 nan 0.000 0.436 42 W N 1.608 122.924 121.300 0.026 0.000 2.355 42 W HA -0.033 4.627 4.660 0.000 0.000 0.309 42 W C 2.631 179.163 176.519 0.022 0.000 1.206 42 W CA 0.954 58.306 57.345 0.011 0.000 1.284 42 W CB -0.215 29.262 29.460 0.029 0.000 1.145 42 W HN 0.174 nan 8.180 nan 0.000 0.502 43 K N -0.295 120.260 120.400 0.258 0.000 2.074 43 K HA -0.246 4.074 4.320 0.000 0.000 0.209 43 K C 1.923 178.589 176.600 0.110 0.000 1.048 43 K CA 1.766 58.155 56.287 0.170 0.000 0.926 43 K CB -0.274 32.324 32.500 0.164 0.000 0.713 43 K HN -0.003 nan 8.250 nan 0.000 0.444 44 M N 0.775 120.423 119.600 0.079 0.000 2.288 44 M HA -0.064 4.416 4.480 0.000 0.000 0.266 44 M C 2.122 178.410 176.300 -0.020 0.000 1.072 44 M CA 0.916 56.226 55.300 0.017 0.000 1.132 44 M CB -0.822 31.780 32.600 0.003 0.000 1.386 44 M HN 0.295 nan 8.290 nan 0.000 0.432 45 L N 0.373 121.584 121.223 -0.019 0.000 1.990 45 L HA -0.262 4.078 4.340 0.000 0.000 0.213 45 L C 2.195 179.085 176.870 0.033 0.000 1.072 45 L CA 1.744 56.570 54.840 -0.023 0.000 0.755 45 L CB -0.440 41.583 42.059 -0.060 0.000 0.889 45 L HN 0.275 nan 8.230 nan 0.000 0.432 46 L N -1.246 120.024 121.223 0.079 0.000 2.093 46 L HA -0.208 4.132 4.340 0.000 0.000 0.208 46 L C 2.792 179.680 176.870 0.030 0.000 1.085 46 L CA 1.333 56.213 54.840 0.067 0.000 0.755 46 L CB -0.757 41.358 42.059 0.094 0.000 0.904 46 L HN 0.296 nan 8.230 nan 0.000 0.435 47 S N -0.076 115.639 115.700 0.026 0.000 2.356 47 S HA -0.137 4.333 4.470 0.000 0.000 0.223 47 S C 1.978 176.569 174.600 -0.014 0.000 1.032 47 S CA 1.313 59.520 58.200 0.013 0.000 1.005 47 S CB -0.108 63.099 63.200 0.012 0.000 0.867 47 S HN 0.171 nan 8.310 nan 0.000 0.449 48 V N 1.084 120.946 119.914 -0.087 0.000 2.307 48 V HA -0.182 3.938 4.120 0.000 0.000 0.245 48 V C 2.700 178.844 176.094 0.083 0.000 1.045 48 V CA 1.778 63.990 62.300 -0.147 0.000 1.024 48 V CB -1.054 30.627 31.823 -0.235 0.000 0.651 48 V HN 0.665 nan 8.190 nan 0.000 0.449 49 C N -0.219 119.135 119.300 0.090 0.000 2.393 49 C HA -0.224 4.236 4.460 0.000 0.000 0.276 49 C C 2.907 177.914 174.990 0.028 0.000 1.215 49 C CA 1.365 60.465 59.018 0.137 0.000 1.743 49 C CB -1.217 26.563 27.740 0.065 0.000 2.044 49 C HN 0.502 nan 8.230 nan 0.000 0.464 50 R N 0.401 120.889 120.500 -0.021 0.000 2.113 50 R HA -0.195 4.145 4.340 0.000 0.000 0.244 50 R C 2.534 178.865 176.300 0.051 0.000 1.142 50 R CA 1.983 58.061 56.100 -0.036 0.000 0.953 50 R CB -0.653 29.645 30.300 -0.004 0.000 0.860 50 R HN 0.592 nan 8.270 nan 0.000 0.438 51 S N 0.141 115.943 115.700 0.170 0.000 2.356 51 S HA -0.181 4.289 4.470 0.000 0.000 0.223 51 S C 1.626 176.428 174.600 0.336 0.000 1.032 51 S CA 1.132 59.528 58.200 0.327 0.000 1.005 51 S CB -0.320 63.197 63.200 0.528 0.000 0.867 51 S HN 0.626 nan 8.310 nan 0.000 0.449 52 W N 1.888 123.186 121.300 -0.004 0.000 2.407 52 W HA -0.056 4.604 4.660 0.000 0.000 0.305 52 W C 2.246 178.739 176.519 -0.043 0.000 1.196 52 W CA 1.071 58.215 57.345 -0.334 0.000 1.311 52 W CB -0.768 28.499 29.460 -0.321 0.000 1.135 52 W HN 0.436 nan 8.180 nan 0.000 0.514 53 A N 1.525 124.195 122.820 -0.249 0.000 1.908 53 A HA -0.146 4.174 4.320 0.000 0.000 0.218 53 A C 2.171 179.592 177.584 -0.273 0.000 1.181 53 A CA 2.873 54.656 52.037 -0.423 0.000 0.627 53 A CB -1.346 17.283 19.000 -0.619 0.000 0.818 53 A HN 0.406 nan 8.150 nan 0.000 0.445 54 A N -1.804 120.941 122.820 -0.126 0.000 1.898 54 A HA -0.113 4.207 4.320 0.000 0.000 0.216 54 A C 2.000 179.553 177.584 -0.052 0.000 1.181 54 A CA 1.433 53.429 52.037 -0.068 0.000 0.620 54 A CB -0.880 18.130 19.000 0.016 0.000 0.819 54 A HN 0.864 nan 8.150 nan 0.000 0.442 55 W N 0.112 121.305 121.300 -0.178 0.000 2.358 55 W HA -0.225 4.435 4.660 0.000 0.000 0.303 55 W C 2.197 178.539 176.519 -0.295 0.000 1.208 55 W CA 1.818 59.031 57.345 -0.220 0.000 1.274 55 W CB -0.497 28.891 29.460 -0.120 0.000 1.138 55 W HN 0.345 nan 8.180 nan 0.000 0.515 56 C N 0.471 119.614 119.300 -0.261 0.000 2.429 56 C HA -0.159 4.301 4.460 0.000 0.000 0.277 56 C C 2.723 177.483 174.990 -0.384 0.000 1.262 56 C CA 1.585 60.335 59.018 -0.448 0.000 1.733 56 C CB -1.308 26.116 27.740 -0.527 0.000 2.010 56 C HN 0.385 nan 8.230 nan 0.000 0.483 57 K N 0.157 120.385 120.400 -0.286 0.000 2.057 57 K HA -0.170 4.150 4.320 0.000 0.000 0.207 57 K C 1.876 178.328 176.600 -0.246 0.000 1.049 57 K CA 1.252 57.410 56.287 -0.215 0.000 0.931 57 K CB -0.312 32.089 32.500 -0.166 0.000 0.714 57 K HN 0.283 nan 8.250 nan 0.000 0.440 58 L N 1.504 122.544 121.223 -0.305 0.000 2.201 58 L HA -0.082 4.258 4.340 0.000 0.000 0.212 58 L C 0.983 177.611 176.870 -0.402 0.000 1.105 58 L CA 1.631 56.283 54.840 -0.314 0.000 0.775 58 L CB -0.170 41.702 42.059 -0.311 0.000 0.913 58 L HN 0.210 nan 8.230 nan 0.000 0.440 59 N N 0.054 118.395 118.700 -0.598 0.000 2.234 59 N HA 0.082 4.822 4.740 0.000 0.000 0.227 59 N C -0.391 174.871 175.510 -0.414 0.000 1.151 59 N CA 0.191 52.864 53.050 -0.628 0.000 0.865 59 N CB 0.054 37.815 38.487 -1.210 0.000 1.066 59 N HN 0.343 nan 8.380 nan 0.000 0.515 60 N N 1.142 119.659 118.700 -0.306 0.000 2.740 60 N HA -0.167 4.573 4.740 0.000 0.000 0.248 60 N C -0.843 174.574 175.510 -0.155 0.000 1.062 60 N CA 0.613 53.549 53.050 -0.189 0.000 0.704 60 N CB -0.324 38.082 38.487 -0.136 0.000 0.968 60 N HN 0.177 nan 8.380 nan 0.000 0.547 61 R N 0.729 121.117 120.500 -0.188 0.000 2.892 61 R HA 0.466 4.806 4.340 0.000 0.000 0.265 61 R C 0.097 176.358 176.300 -0.065 0.000 1.025 61 R CA -0.862 55.179 56.100 -0.098 0.000 0.982 61 R CB 0.920 31.179 30.300 -0.069 0.000 1.185 61 R HN 0.128 nan 8.270 nan 0.000 0.484 62 K N 2.123 122.527 120.400 0.007 0.000 2.248 62 K HA 0.133 4.454 4.320 0.000 0.000 0.281 62 K C 1.004 177.661 176.600 0.096 0.000 1.054 62 K CA -0.535 55.777 56.287 0.042 0.000 0.903 62 K CB 0.614 33.127 32.500 0.021 0.000 1.077 62 K HN 0.672 nan 8.250 nan 0.000 0.474 63 W N 5.532 126.812 121.300 -0.033 0.000 2.518 63 W HA 0.047 4.707 4.660 0.000 0.000 0.273 63 W C -0.815 176.021 176.519 0.528 0.000 1.247 63 W CA -0.029 57.311 57.345 -0.008 0.000 1.288 63 W CB -0.071 29.259 29.460 -0.217 0.000 1.107 63 W HN 0.397 nan 8.180 nan 0.000 0.586 64 F N 2.450 122.023 119.950 -0.628 0.000 2.622 64 F HA 0.477 5.004 4.527 0.000 0.000 0.318 64 F C -2.551 173.011 175.800 -0.397 0.000 1.135 64 F CA -2.452 55.150 58.000 -0.663 0.000 1.015 64 F CB 0.864 38.973 39.000 -1.484 0.000 1.275 64 F HN -0.382 nan 8.300 nan 0.000 0.457 65 P HA 0.350 nan 4.420 nan 0.000 0.269 65 P C -1.224 176.001 177.300 -0.125 0.000 1.209 65 P CA -0.287 62.280 63.100 -0.888 0.000 0.776 65 P CB 0.799 32.127 31.700 -0.620 0.000 0.876 66 A N 1.905 124.889 122.820 0.274 0.000 2.354 66 A HA 0.264 4.584 4.320 0.000 0.000 0.281 66 A C 0.277 177.912 177.584 0.085 0.000 1.174 66 A CA -0.221 52.008 52.037 0.320 0.000 0.828 66 A CB -0.260 18.898 19.000 0.262 0.000 1.099 66 A HN 0.479 nan 8.150 nan 0.000 0.516 67 E N 3.478 123.775 120.200 0.162 0.000 2.316 67 E HA 0.293 4.643 4.350 0.000 0.000 0.275 67 E C -1.778 174.864 176.600 0.070 0.000 1.029 67 E CA -1.763 54.689 56.400 0.088 0.000 0.871 67 E CB 0.806 30.578 29.700 0.120 0.000 1.022 67 E HN 0.368 nan 8.360 nan 0.000 0.418 68 P HA -0.215 nan 4.420 nan 0.000 0.216 68 P C 0.564 177.887 177.300 0.039 0.000 1.157 68 P CA 1.276 64.368 63.100 -0.014 0.000 0.880 68 P CB 0.277 31.962 31.700 -0.025 0.000 0.791 69 E N -0.569 119.674 120.200 0.073 0.000 2.110 69 E HA -0.162 4.188 4.350 0.000 0.000 0.193 69 E C 1.609 178.316 176.600 0.179 0.000 0.988 69 E CA 1.103 57.565 56.400 0.103 0.000 0.804 69 E CB -0.769 28.988 29.700 0.095 0.000 0.745 69 E HN 0.364 nan 8.360 nan 0.000 0.458 70 D N 0.289 120.843 120.400 0.256 0.000 2.103 70 D HA -0.093 4.547 4.640 0.000 0.000 0.199 70 D C 2.184 178.742 176.300 0.429 0.000 0.978 70 D CA 0.651 54.927 54.000 0.460 0.000 0.829 70 D CB -0.256 40.891 40.800 0.579 0.000 0.981 70 D HN 0.011 nan 8.370 nan 0.000 0.464 71 V N 1.264 121.320 119.914 0.236 0.000 2.332 71 V HA -0.244 3.876 4.120 0.000 0.000 0.248 71 V C 2.577 178.683 176.094 0.019 0.000 1.055 71 V CA 1.643 63.924 62.300 -0.032 0.000 1.038 71 V CB -0.505 31.177 31.823 -0.235 0.000 0.651 71 V HN 0.128 nan 8.190 nan 0.000 0.450 72 R N 0.315 120.838 120.500 0.039 0.000 2.080 72 R HA -0.211 4.130 4.340 0.000 0.000 0.236 72 R C 2.083 178.408 176.300 0.042 0.000 1.137 72 R CA 2.310 58.426 56.100 0.026 0.000 0.943 72 R CB -0.454 29.867 30.300 0.036 0.000 0.846 72 R HN 0.505 nan 8.270 nan 0.000 0.431 73 D N -0.422 120.048 120.400 0.118 0.000 2.123 73 D HA -0.222 4.418 4.640 0.000 0.000 0.196 73 D C 1.627 177.913 176.300 -0.022 0.000 0.992 73 D CA 1.282 55.383 54.000 0.169 0.000 0.833 73 D CB -0.546 40.512 40.800 0.431 0.000 0.954 73 D HN 0.325 nan 8.370 nan 0.000 0.455 74 Y N 1.413 121.406 120.300 -0.511 0.000 2.145 74 Y HA -0.146 4.405 4.550 0.000 0.000 0.286 74 Y C 2.164 177.887 175.900 -0.294 0.000 1.145 74 Y CA 1.246 58.826 58.100 -0.865 0.000 1.148 74 Y CB -0.478 37.559 38.460 -0.705 0.000 0.981 74 Y HN -0.071 nan 8.280 nan 0.000 0.507 75 L N -0.680 120.365 121.223 -0.296 0.000 2.083 75 L HA -0.232 4.108 4.340 0.000 0.000 0.209 75 L C 2.447 179.175 176.870 -0.237 0.000 1.083 75 L CA 1.200 55.850 54.840 -0.316 0.000 0.752 75 L CB -0.690 41.269 42.059 -0.167 0.000 0.899 75 L HN 0.266 nan 8.230 nan 0.000 0.433 76 L N -1.356 119.793 121.223 -0.123 0.000 2.083 76 L HA -0.255 4.085 4.340 0.000 0.000 0.209 76 L C 2.655 179.498 176.870 -0.045 0.000 1.083 76 L CA 1.253 56.056 54.840 -0.062 0.000 0.752 76 L CB -0.691 41.373 42.059 0.009 0.000 0.899 76 L HN 0.217 nan 8.230 nan 0.000 0.433 77 Y N 0.756 120.964 120.300 -0.154 0.000 2.165 77 Y HA -0.250 4.300 4.550 0.000 0.000 0.286 77 Y C 2.268 178.043 175.900 -0.209 0.000 1.155 77 Y CA 1.526 59.559 58.100 -0.111 0.000 1.164 77 Y CB -0.215 38.210 38.460 -0.058 0.000 0.978 77 Y HN -0.001 nan 8.280 nan 0.000 0.513 78 L N 0.310 121.248 121.223 -0.476 0.000 2.083 78 L HA -0.240 4.100 4.340 0.000 0.000 0.209 78 L C 2.749 179.380 176.870 -0.398 0.000 1.083 78 L CA 1.860 56.358 54.840 -0.571 0.000 0.752 78 L CB -0.721 40.960 42.059 -0.631 0.000 0.899 78 L HN 0.357 nan 8.230 nan 0.000 0.433 79 Q N 0.286 119.914 119.800 -0.287 0.000 2.084 79 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 79 Q C 2.273 178.164 176.000 -0.181 0.000 0.978 79 Q CA 1.809 57.494 55.803 -0.197 0.000 0.844 79 Q CB -0.059 28.595 28.738 -0.139 0.000 0.898 79 Q HN 0.511 nan 8.270 nan 0.000 0.426 80 A N 0.997 123.706 122.820 -0.185 0.000 1.972 80 A HA -0.142 4.178 4.320 0.000 0.000 0.219 80 A C 1.934 179.400 177.584 -0.197 0.000 1.169 80 A CA 1.133 53.082 52.037 -0.147 0.000 0.635 80 A CB -0.418 18.530 19.000 -0.087 0.000 0.810 80 A HN 0.345 nan 8.150 nan 0.000 0.446 81 R N -1.187 119.118 120.500 -0.326 0.000 2.328 81 R HA 0.045 4.386 4.340 0.000 0.000 0.207 81 R C 1.318 177.502 176.300 -0.193 0.000 1.056 81 R CA 0.551 56.472 56.100 -0.298 0.000 1.016 81 R CB -0.345 29.699 30.300 -0.427 0.000 0.872 81 R HN 0.732 nan 8.270 nan 0.000 0.471 82 G N 1.092 109.790 108.800 -0.170 0.000 2.143 82 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 82 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 82 G C 0.141 174.966 174.900 -0.125 0.000 0.991 82 G CA -0.168 44.858 45.100 -0.124 0.000 0.689 82 G HN 0.177 nan 8.290 nan 0.000 0.522 83 L N 0.354 121.480 121.223 -0.163 0.000 2.452 83 L HA 0.540 4.880 4.340 0.000 0.000 0.267 83 L C 1.445 178.242 176.870 -0.121 0.000 1.188 83 L CA -0.126 54.624 54.840 -0.149 0.000 0.821 83 L CB 0.597 42.531 42.059 -0.208 0.000 1.102 83 L HN 0.380 nan 8.230 nan 0.000 0.470 84 A N 2.116 124.880 122.820 -0.093 0.000 2.425 84 A HA 0.214 4.534 4.320 0.000 0.000 0.242 84 A C 1.224 178.761 177.584 -0.077 0.000 1.077 84 A CA -0.470 51.524 52.037 -0.072 0.000 0.781 84 A CB 0.509 19.478 19.000 -0.051 0.000 1.020 84 A HN 0.603 nan 8.150 nan 0.000 0.494 85 V N 2.144 122.019 119.914 -0.066 0.000 2.282 85 V HA -0.274 3.846 4.120 0.000 0.000 0.249 85 V C 2.417 178.481 176.094 -0.050 0.000 1.057 85 V CA 2.562 64.825 62.300 -0.062 0.000 1.032 85 V CB -0.876 30.915 31.823 -0.052 0.000 0.645 85 V HN 0.963 nan 8.190 nan 0.000 0.447 86 K N -0.521 119.856 120.400 -0.039 0.000 2.211 86 K HA -0.124 4.196 4.320 0.000 0.000 0.203 86 K C 2.234 178.830 176.600 -0.007 0.000 1.050 86 K CA 1.639 57.911 56.287 -0.025 0.000 0.945 86 K CB -0.323 32.162 32.500 -0.025 0.000 0.732 86 K HN 0.508 nan 8.250 nan 0.000 0.451 87 T N 1.635 116.182 114.554 -0.012 0.000 2.708 87 T HA -0.099 4.251 4.350 0.000 0.000 0.266 87 T C 1.857 176.575 174.700 0.029 0.000 1.037 87 T CA 1.168 63.282 62.100 0.023 0.000 1.146 87 T CB -0.156 68.697 68.868 -0.024 0.000 0.865 87 T HN 0.136 nan 8.240 nan 0.000 0.435 88 I N 1.187 121.712 120.570 -0.076 0.000 2.226 88 I HA -0.220 3.950 4.170 0.000 0.000 0.245 88 I C 2.762 178.865 176.117 -0.024 0.000 1.100 88 I CA 1.335 62.563 61.300 -0.121 0.000 1.374 88 I CB -0.513 37.387 38.000 -0.167 0.000 1.057 88 I HN 0.306 nan 8.210 nan 0.000 0.413 89 Q N 0.201 119.992 119.800 -0.016 0.000 2.124 89 Q HA -0.295 4.045 4.340 0.000 0.000 0.202 89 Q C 2.172 178.188 176.000 0.027 0.000 0.977 89 Q CA 1.583 57.384 55.803 -0.003 0.000 0.850 89 Q CB -0.228 28.500 28.738 -0.015 0.000 0.901 89 Q HN 0.447 nan 8.270 nan 0.000 0.429 90 Q N 0.399 120.234 119.800 0.058 0.000 2.050 90 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 90 Q C 1.744 177.790 176.000 0.078 0.000 0.980 90 Q CA 1.664 57.504 55.803 0.062 0.000 0.840 90 Q CB -0.155 28.628 28.738 0.074 0.000 0.898 90 Q HN 0.525 nan 8.270 nan 0.000 0.424 91 H N -0.659 118.416 119.070 0.010 0.000 2.319 91 H HA -0.142 4.414 4.556 0.000 0.000 0.299 91 H C 2.026 177.364 175.328 0.017 0.000 1.092 91 H CA 1.486 57.567 56.048 0.055 0.000 1.302 91 H CB -0.066 29.754 29.762 0.097 0.000 1.373 91 H HN 0.299 nan 8.280 nan 0.000 0.497 92 L N 0.993 122.280 121.223 0.107 0.000 2.046 92 L HA -0.060 4.280 4.340 0.000 0.000 0.208 92 L C 2.569 179.427 176.870 -0.020 0.000 1.077 92 L CA 2.009 56.850 54.840 0.002 0.000 0.747 92 L CB -1.002 41.040 42.059 -0.027 0.000 0.896 92 L HN 0.218 nan 8.230 nan 0.000 0.432 93 G N -1.427 107.369 108.800 -0.006 0.000 2.418 93 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 93 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 93 G C 1.417 176.299 174.900 -0.030 0.000 1.158 93 G CA 0.586 45.674 45.100 -0.019 0.000 0.771 93 G HN 0.453 nan 8.290 nan 0.000 0.545 94 Q N -0.282 119.498 119.800 -0.034 0.000 2.079 94 Q HA 0.007 4.347 4.340 0.000 0.000 0.200 94 Q C 2.719 178.710 176.000 -0.017 0.000 0.974 94 Q CA 0.584 56.356 55.803 -0.051 0.000 0.840 94 Q CB -0.550 28.148 28.738 -0.066 0.000 0.898 94 Q HN 0.350 nan 8.270 nan 0.000 0.430 95 L N 1.713 122.928 121.223 -0.012 0.000 2.042 95 L HA -0.181 4.159 4.340 0.000 0.000 0.210 95 L C 1.914 178.846 176.870 0.102 0.000 1.076 95 L CA 1.564 56.415 54.840 0.019 0.000 0.749 95 L CB -1.291 40.663 42.059 -0.175 0.000 0.893 95 L HN 0.221 nan 8.230 nan 0.000 0.432 96 N N -0.973 117.728 118.700 0.002 0.000 2.104 96 N HA -0.222 4.518 4.740 0.000 0.000 0.190 96 N C 1.898 177.442 175.510 0.057 0.000 1.024 96 N CA 1.445 54.500 53.050 0.008 0.000 0.853 96 N CB -0.297 38.174 38.487 -0.027 0.000 1.008 96 N HN 0.378 nan 8.380 nan 0.000 0.424 97 M N 0.098 119.706 119.600 0.014 0.000 2.132 97 M HA -0.109 4.372 4.480 0.000 0.000 0.263 97 M C 1.954 178.245 176.300 -0.016 0.000 1.065 97 M CA 1.127 56.411 55.300 -0.028 0.000 1.122 97 M CB -0.044 32.487 32.600 -0.115 0.000 1.365 97 M HN 0.081 nan 8.290 nan 0.000 0.411 98 L N 0.332 121.564 121.223 0.015 0.000 2.012 98 L HA -0.234 4.106 4.340 0.000 0.000 0.210 98 L C 1.964 178.868 176.870 0.056 0.000 1.073 98 L CA 2.206 57.047 54.840 0.001 0.000 0.748 98 L CB -0.958 41.110 42.059 0.015 0.000 0.891 98 L HN 0.361 nan 8.230 nan 0.000 0.431 99 H N -1.012 118.139 119.070 0.135 0.000 2.299 99 H HA -0.074 4.482 4.556 0.000 0.000 0.302 99 H C 2.400 177.771 175.328 0.071 0.000 1.078 99 H CA 1.963 58.093 56.048 0.136 0.000 1.323 99 H CB -0.174 29.616 29.762 0.048 0.000 1.381 99 H HN 0.253 nan 8.280 nan 0.000 0.498 100 R N 0.891 121.487 120.500 0.159 0.000 2.091 100 R HA -0.079 4.261 4.340 0.000 0.000 0.238 100 R C 1.835 178.179 176.300 0.074 0.000 1.136 100 R CA 1.397 57.551 56.100 0.090 0.000 0.959 100 R CB 0.084 30.419 30.300 0.059 0.000 0.856 100 R HN 0.260 nan 8.270 nan 0.000 0.437 101 R N -0.529 120.006 120.500 0.058 0.000 2.240 101 R HA 0.076 4.416 4.340 0.000 0.000 0.203 101 R C 1.962 178.303 176.300 0.067 0.000 1.011 101 R CA 0.720 56.853 56.100 0.054 0.000 1.007 101 R CB 0.227 30.535 30.300 0.014 0.000 0.911 101 R HN 0.162 nan 8.270 nan 0.000 0.468 102 S N -0.252 115.494 115.700 0.076 0.000 2.453 102 S HA -0.002 4.468 4.470 0.000 0.000 0.231 102 S C 1.327 175.979 174.600 0.085 0.000 1.005 102 S CA 1.020 59.279 58.200 0.098 0.000 0.949 102 S CB 0.304 63.609 63.200 0.175 0.000 0.774 102 S HN 0.663 nan 8.310 nan 0.000 0.510 103 G N 0.677 109.523 108.800 0.076 0.000 2.132 103 G HA2 -0.205 3.755 3.960 0.000 0.000 0.234 103 G HA3 -0.205 3.755 3.960 0.000 0.000 0.234 103 G C -0.104 174.826 174.900 0.051 0.000 0.989 103 G CA -0.084 45.052 45.100 0.060 0.000 0.676 103 G HN 0.413 nan 8.290 nan 0.000 0.522 104 L N 0.144 121.407 121.223 0.067 0.000 2.358 104 L HA 0.571 4.911 4.340 0.000 0.000 0.268 104 L C -1.873 175.037 176.870 0.067 0.000 1.032 104 L CA -2.605 52.268 54.840 0.054 0.000 0.805 104 L CB 1.282 43.368 42.059 0.046 0.000 1.253 104 L HN -0.158 nan 8.230 nan 0.000 0.452 105 P HA 0.097 nan 4.420 nan 0.000 0.268 105 P C -1.097 176.194 177.300 -0.015 0.000 1.204 105 P CA -0.176 62.926 63.100 0.003 0.000 0.768 105 P CB 0.375 32.061 31.700 -0.024 0.000 0.842 106 R N 5.231 125.713 120.500 -0.030 0.000 2.643 106 R HA 0.090 4.430 4.340 0.000 0.000 0.270 106 R C -1.376 174.807 176.300 -0.196 0.000 1.061 106 R CA -0.989 55.053 56.100 -0.097 0.000 1.107 106 R CB -0.829 29.439 30.300 -0.053 0.000 0.999 106 R HN 0.391 nan 8.270 nan 0.000 0.460 107 P HA -0.233 nan 4.420 nan 0.000 0.217 107 P C 0.568 177.778 177.300 -0.150 0.000 1.158 107 P CA 1.553 64.494 63.100 -0.266 0.000 0.887 107 P CB 0.152 31.658 31.700 -0.323 0.000 0.792 108 S N -1.084 114.544 115.700 -0.120 0.000 2.555 108 S HA -0.082 4.388 4.470 0.000 0.000 0.230 108 S C 1.121 175.685 174.600 -0.059 0.000 0.978 108 S CA 0.728 58.882 58.200 -0.078 0.000 0.934 108 S CB -0.834 62.329 63.200 -0.061 0.000 0.766 108 S HN 0.235 nan 8.310 nan 0.000 0.533 109 D N 1.753 122.115 120.400 -0.063 0.000 2.363 109 D HA 0.018 4.658 4.640 0.000 0.000 0.220 109 D C 0.861 177.136 176.300 -0.042 0.000 0.994 109 D CA 0.282 54.255 54.000 -0.044 0.000 0.890 109 D CB 0.043 40.820 40.800 -0.039 0.000 0.906 109 D HN 0.459 nan 8.370 nan 0.000 0.530 110 S N -0.167 115.502 115.700 -0.051 0.000 2.525 110 S HA 0.260 4.730 4.470 0.000 0.000 0.290 110 S C 1.040 175.620 174.600 -0.034 0.000 1.152 110 S CA -0.782 57.394 58.200 -0.040 0.000 1.072 110 S CB 2.188 65.362 63.200 -0.045 0.000 1.027 110 S HN -0.240 nan 8.310 nan 0.000 0.500 111 N N 2.156 120.841 118.700 -0.024 0.000 2.094 111 N HA -0.128 4.612 4.740 0.000 0.000 0.191 111 N C 2.039 177.537 175.510 -0.019 0.000 1.023 111 N CA 1.876 54.914 53.050 -0.020 0.000 0.857 111 N CB -1.125 37.354 38.487 -0.014 0.000 1.013 111 N HN 0.878 nan 8.380 nan 0.000 0.426 112 A N 0.224 123.035 122.820 -0.016 0.000 1.917 112 A HA -0.133 4.187 4.320 0.000 0.000 0.219 112 A C 2.476 180.048 177.584 -0.020 0.000 1.182 112 A CA 1.779 53.810 52.037 -0.011 0.000 0.633 112 A CB -0.680 18.319 19.000 -0.001 0.000 0.819 112 A HN 0.154 nan 8.150 nan 0.000 0.448 113 V N 0.173 120.067 119.914 -0.034 0.000 2.500 113 V HA -0.131 3.989 4.120 0.000 0.000 0.243 113 V C 2.916 178.982 176.094 -0.046 0.000 1.039 113 V CA 1.974 64.245 62.300 -0.048 0.000 1.053 113 V CB -0.486 31.292 31.823 -0.075 0.000 0.695 113 V HN 0.795 nan 8.190 nan 0.000 0.463 114 S N 0.348 116.023 115.700 -0.042 0.000 2.383 114 S HA -0.099 4.371 4.470 0.000 0.000 0.227 114 S C 1.978 176.559 174.600 -0.032 0.000 1.026 114 S CA 1.311 59.488 58.200 -0.038 0.000 0.981 114 S CB -0.575 62.605 63.200 -0.034 0.000 0.818 114 S HN 0.490 nan 8.310 nan 0.000 0.472 115 L N 0.714 121.921 121.223 -0.027 0.000 2.056 115 L HA 0.029 4.369 4.340 0.000 0.000 0.207 115 L C 2.810 179.665 176.870 -0.025 0.000 1.078 115 L CA 0.969 55.795 54.840 -0.023 0.000 0.749 115 L CB -0.722 41.327 42.059 -0.017 0.000 0.901 115 L HN 0.271 nan 8.230 nan 0.000 0.433 116 V N -0.149 119.749 119.914 -0.027 0.000 2.407 116 V HA -0.314 3.806 4.120 0.000 0.000 0.248 116 V C 2.506 178.575 176.094 -0.041 0.000 1.055 116 V CA 1.778 64.059 62.300 -0.031 0.000 1.049 116 V CB 0.021 31.827 31.823 -0.028 0.000 0.662 116 V HN 0.392 nan 8.190 nan 0.000 0.455 117 M N -0.026 119.547 119.600 -0.045 0.000 2.086 117 M HA -0.141 4.339 4.480 0.000 0.000 0.261 117 M C 2.143 178.417 176.300 -0.043 0.000 1.067 117 M CA 1.894 57.164 55.300 -0.050 0.000 1.116 117 M CB -0.631 31.940 32.600 -0.049 0.000 1.348 117 M HN 0.171 nan 8.290 nan 0.000 0.407 118 R N -0.993 119.485 120.500 -0.036 0.000 2.081 118 R HA -0.159 4.181 4.340 0.000 0.000 0.235 118 R C 2.451 178.733 176.300 -0.031 0.000 1.131 118 R CA 1.807 57.889 56.100 -0.031 0.000 0.960 118 R CB -0.518 29.766 30.300 -0.026 0.000 0.856 118 R HN 0.448 nan 8.270 nan 0.000 0.436 119 R N 1.045 121.527 120.500 -0.030 0.000 2.081 119 R HA -0.117 4.223 4.340 0.000 0.000 0.235 119 R C 2.116 178.395 176.300 -0.035 0.000 1.131 119 R CA 1.471 57.554 56.100 -0.029 0.000 0.960 119 R CB -0.242 30.043 30.300 -0.025 0.000 0.856 119 R HN 0.163 nan 8.270 nan 0.000 0.436 120 I N 0.476 121.020 120.570 -0.044 0.000 2.202 120 I HA -0.259 3.911 4.170 0.000 0.000 0.242 120 I C 2.863 178.949 176.117 -0.052 0.000 1.091 120 I CA 1.275 62.543 61.300 -0.054 0.000 1.368 120 I CB -0.370 37.587 38.000 -0.072 0.000 1.058 120 I HN 0.258 nan 8.210 nan 0.000 0.410 121 R N 1.422 121.893 120.500 -0.048 0.000 2.083 121 R HA -0.218 4.122 4.340 0.000 0.000 0.237 121 R C 2.276 178.554 176.300 -0.037 0.000 1.137 121 R CA 1.717 57.791 56.100 -0.043 0.000 0.951 121 R CB -0.094 30.183 30.300 -0.039 0.000 0.851 121 R HN 0.280 nan 8.270 nan 0.000 0.434 122 K N 0.222 120.602 120.400 -0.033 0.000 2.026 122 K HA -0.155 4.165 4.320 0.000 0.000 0.208 122 K C 2.112 178.695 176.600 -0.029 0.000 1.048 122 K CA 1.870 58.140 56.287 -0.029 0.000 0.929 122 K CB -0.084 32.401 32.500 -0.025 0.000 0.713 122 K HN 0.368 nan 8.250 nan 0.000 0.439 123 E N 0.665 120.847 120.200 -0.031 0.000 2.051 123 E HA -0.178 4.172 4.350 0.000 0.000 0.192 123 E C 1.860 178.440 176.600 -0.034 0.000 0.991 123 E CA 1.228 57.610 56.400 -0.030 0.000 0.799 123 E CB -0.085 29.596 29.700 -0.032 0.000 0.748 123 E HN 0.236 nan 8.360 nan 0.000 0.449 124 N N 0.193 118.869 118.700 -0.040 0.000 2.120 124 N HA -0.124 4.616 4.740 0.000 0.000 0.188 124 N C 1.812 177.301 175.510 -0.036 0.000 1.024 124 N CA 0.752 53.777 53.050 -0.042 0.000 0.852 124 N CB -0.303 38.153 38.487 -0.051 0.000 1.003 124 N HN -0.033 nan 8.380 nan 0.000 0.424 125 V N 1.308 121.202 119.914 -0.034 0.000 2.307 125 V HA -0.188 3.932 4.120 0.000 0.000 0.245 125 V C 1.381 177.459 176.094 -0.026 0.000 1.045 125 V CA 1.646 63.929 62.300 -0.030 0.000 1.024 125 V CB -0.507 31.298 31.823 -0.029 0.000 0.651 125 V HN 0.225 nan 8.190 nan 0.000 0.449 126 D N 0.647 121.032 120.400 -0.025 0.000 2.221 126 D HA -0.109 4.531 4.640 0.000 0.000 0.204 126 D C 1.933 178.220 176.300 -0.021 0.000 0.982 126 D CA 1.541 55.528 54.000 -0.022 0.000 0.857 126 D CB -0.218 40.570 40.800 -0.020 0.000 0.934 126 D HN 0.484 nan 8.370 nan 0.000 0.475 127 A N -0.870 121.936 122.820 -0.024 0.000 2.251 127 A HA 0.475 4.795 4.320 0.000 0.000 0.209 127 A C 1.704 179.273 177.584 -0.024 0.000 1.187 127 A CA 1.016 53.038 52.037 -0.024 0.000 0.823 127 A CB 0.135 19.118 19.000 -0.028 0.000 0.846 127 A HN 0.259 nan 8.150 nan 0.000 0.486 128 G N -0.974 107.812 108.800 -0.024 0.000 2.227 128 G HA2 -0.163 3.797 3.960 0.000 0.000 0.168 128 G HA3 -0.163 3.797 3.960 0.000 0.000 0.168 128 G C -0.033 174.853 174.900 -0.024 0.000 1.006 128 G CA 0.094 45.180 45.100 -0.022 0.000 0.684 128 G HN 0.557 nan 8.290 nan 0.000 0.489 129 E N 1.375 121.559 120.200 -0.028 0.000 2.360 129 E HA 0.461 4.811 4.350 0.000 0.000 0.269 129 E C 0.519 177.103 176.600 -0.027 0.000 1.022 129 E CA -0.408 55.975 56.400 -0.029 0.000 0.887 129 E CB 0.410 30.089 29.700 -0.036 0.000 0.990 129 E HN 0.482 nan 8.360 nan 0.000 0.426 130 R N 2.175 122.661 120.500 -0.024 0.000 2.707 130 R HA 0.515 4.855 4.340 0.000 0.000 0.272 130 R C -1.597 174.691 176.300 -0.019 0.000 1.011 130 R CA -0.658 55.427 56.100 -0.024 0.000 0.893 130 R CB 0.696 30.982 30.300 -0.024 0.000 1.233 130 R HN 0.368 nan 8.270 nan 0.000 0.464 131 A N 3.237 126.042 122.820 -0.025 0.000 2.477 131 A HA 0.379 4.699 4.320 0.000 0.000 0.246 131 A C -0.123 177.456 177.584 -0.009 0.000 1.078 131 A CA -0.303 51.723 52.037 -0.019 0.000 0.770 131 A CB 0.238 19.215 19.000 -0.039 0.000 1.011 131 A HN 0.593 nan 8.150 nan 0.000 0.494 132 K N 0.882 121.305 120.400 0.038 0.000 2.098 132 K HA 0.430 4.750 4.320 0.000 0.000 0.244 132 K C -0.122 176.461 176.600 -0.028 0.000 1.014 132 K CA -0.252 56.080 56.287 0.074 0.000 0.917 132 K CB 0.993 33.640 32.500 0.246 0.000 1.072 132 K HN 0.858 nan 8.250 nan 0.000 0.477 133 Q N -0.239 119.435 119.800 -0.210 0.000 2.359 133 Q HA 0.507 4.847 4.340 0.000 0.000 0.274 133 Q C -1.336 174.080 176.000 -0.972 0.000 1.074 133 Q CA -0.718 54.797 55.803 -0.480 0.000 0.810 133 Q CB 2.113 30.699 28.738 -0.253 0.000 1.342 133 Q HN 0.710 nan 8.270 nan 0.000 0.427 134 A N 2.448 124.559 122.820 -1.182 0.000 2.561 134 A HA 0.129 4.450 4.320 0.000 0.000 0.234 134 A C -0.278 177.135 177.584 -0.285 0.000 1.055 134 A CA -0.192 51.320 52.037 -0.875 0.000 0.756 134 A CB -0.005 18.810 19.000 -0.307 0.000 0.986 134 A HN 0.698 nan 8.150 nan 0.000 0.505 135 L N 2.290 123.475 121.223 -0.064 0.000 2.490 135 L HA 0.397 4.737 4.340 0.000 0.000 0.274 135 L C 0.832 177.844 176.870 0.236 0.000 1.201 135 L CA 0.805 55.706 54.840 0.102 0.000 0.869 135 L CB 0.264 42.401 42.059 0.129 0.000 1.123 135 L HN 0.847 nan 8.230 nan 0.000 0.484 136 A N 5.297 128.246 122.820 0.214 0.000 2.401 136 A HA 0.292 4.612 4.320 0.000 0.000 0.259 136 A C -0.671 177.114 177.584 0.335 0.000 1.103 136 A CA -0.246 51.913 52.037 0.204 0.000 0.789 136 A CB -0.248 18.834 19.000 0.136 0.000 1.035 136 A HN 0.661 nan 8.150 nan 0.000 0.491 137 F N 2.350 122.281 119.950 -0.031 0.000 2.325 137 F HA 0.448 4.975 4.527 0.000 0.000 0.369 137 F C 0.151 175.912 175.800 -0.066 0.000 1.095 137 F CA -0.236 57.592 58.000 -0.287 0.000 1.082 137 F CB 0.737 39.386 39.000 -0.585 0.000 1.289 137 F HN 0.749 nan 8.300 nan 0.000 0.462 138 E N 2.939 122.911 120.200 -0.380 0.000 2.303 138 E HA 0.310 4.660 4.350 0.000 0.000 0.254 138 E C 0.601 176.847 176.600 -0.591 0.000 0.979 138 E CA -0.943 55.322 56.400 -0.224 0.000 0.843 138 E CB 1.227 30.903 29.700 -0.040 0.000 1.245 138 E HN 0.522 nan 8.360 nan 0.000 0.413 139 R N 0.460 120.706 120.500 -0.425 0.000 2.103 139 R HA -0.178 4.162 4.340 0.000 0.000 0.242 139 R C 2.028 178.149 176.300 -0.299 0.000 1.142 139 R CA 2.873 58.706 56.100 -0.445 0.000 0.960 139 R CB -1.105 29.137 30.300 -0.097 0.000 0.858 139 R HN 0.737 nan 8.270 nan 0.000 0.439 140 T N -1.848 112.586 114.554 -0.200 0.000 2.833 140 T HA -0.093 4.257 4.350 0.000 0.000 0.269 140 T C 1.300 175.898 174.700 -0.170 0.000 1.054 140 T CA 1.436 63.456 62.100 -0.133 0.000 1.135 140 T CB -0.325 68.513 68.868 -0.050 0.000 0.869 140 T HN 0.265 nan 8.240 nan 0.000 0.466 141 D N 0.513 120.736 120.400 -0.296 0.000 2.103 141 D HA 0.004 4.644 4.640 0.000 0.000 0.199 141 D C 1.745 177.759 176.300 -0.477 0.000 0.978 141 D CA 0.713 54.508 54.000 -0.342 0.000 0.829 141 D CB -0.470 40.002 40.800 -0.547 0.000 0.981 141 D HN 0.378 nan 8.370 nan 0.000 0.464 142 F N 2.702 122.072 119.950 -0.967 0.000 2.095 142 F HA -0.206 4.321 4.527 0.000 0.000 0.298 142 F C 1.749 177.404 175.800 -0.241 0.000 1.104 142 F CA 1.434 59.114 58.000 -0.533 0.000 1.232 142 F CB -0.237 38.395 39.000 -0.613 0.000 0.987 142 F HN -0.219 nan 8.300 nan 0.000 0.475 143 D N -0.183 119.987 120.400 -0.383 0.000 2.117 143 D HA -0.224 4.416 4.640 0.000 0.000 0.197 143 D C 2.249 178.398 176.300 -0.251 0.000 0.987 143 D CA 1.465 55.251 54.000 -0.357 0.000 0.829 143 D CB -0.565 40.111 40.800 -0.206 0.000 0.961 143 D HN 0.510 nan 8.370 nan 0.000 0.460 144 Q N 0.577 120.278 119.800 -0.166 0.000 2.050 144 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 144 Q C 2.102 178.057 176.000 -0.076 0.000 0.980 144 Q CA 1.224 56.970 55.803 -0.094 0.000 0.840 144 Q CB 0.085 28.799 28.738 -0.040 0.000 0.898 144 Q HN 0.063 nan 8.270 nan 0.000 0.424 145 V N 1.064 120.951 119.914 -0.045 0.000 2.343 145 V HA -0.268 3.852 4.120 0.000 0.000 0.247 145 V C 2.519 178.571 176.094 -0.070 0.000 1.051 145 V CA 2.218 64.529 62.300 0.019 0.000 1.036 145 V CB -0.725 31.202 31.823 0.173 0.000 0.654 145 V HN 0.405 nan 8.190 nan 0.000 0.451 146 R N 0.778 121.145 120.500 -0.222 0.000 2.075 146 R HA -0.157 4.183 4.340 0.000 0.000 0.232 146 R C 2.592 178.799 176.300 -0.155 0.000 1.126 146 R CA 1.775 57.718 56.100 -0.261 0.000 0.963 146 R CB -0.343 29.633 30.300 -0.539 0.000 0.858 146 R HN 0.661 nan 8.270 nan 0.000 0.435 147 S N 0.335 115.949 115.700 -0.145 0.000 2.382 147 S HA -0.115 4.355 4.470 0.000 0.000 0.228 147 S C 2.015 176.579 174.600 -0.060 0.000 1.027 147 S CA 1.050 59.195 58.200 -0.093 0.000 0.991 147 S CB -0.383 62.766 63.200 -0.086 0.000 0.823 147 S HN 0.366 nan 8.310 nan 0.000 0.469 148 L N -0.418 120.774 121.223 -0.051 0.000 2.109 148 L HA 0.182 4.522 4.340 0.000 0.000 0.207 148 L C 2.823 179.683 176.870 -0.016 0.000 1.086 148 L CA 1.256 56.079 54.840 -0.029 0.000 0.760 148 L CB -0.311 41.736 42.059 -0.020 0.000 0.910 148 L HN 0.342 nan 8.230 nan 0.000 0.437 149 M N -1.083 118.508 119.600 -0.015 0.000 2.421 149 M HA -0.019 4.461 4.480 0.000 0.000 0.258 149 M C 2.029 178.333 176.300 0.007 0.000 1.122 149 M CA 0.285 55.587 55.300 0.005 0.000 1.078 149 M CB 0.359 32.971 32.600 0.019 0.000 1.380 149 M HN 0.215 nan 8.290 nan 0.000 0.499 150 E N 0.147 120.340 120.200 -0.012 0.000 2.204 150 E HA -0.172 4.178 4.350 0.000 0.000 0.195 150 E C 0.821 177.428 176.600 0.012 0.000 0.990 150 E CA 1.055 57.453 56.400 -0.002 0.000 0.821 150 E CB -0.338 29.345 29.700 -0.027 0.000 0.750 150 E HN 0.442 nan 8.360 nan 0.000 0.477 151 N N 0.946 119.650 118.700 0.007 0.000 2.398 151 N HA -0.004 4.736 4.740 0.000 0.000 0.188 151 N C 0.047 175.570 175.510 0.021 0.000 1.122 151 N CA 0.207 53.265 53.050 0.012 0.000 0.866 151 N CB 0.611 39.100 38.487 0.004 0.000 0.970 151 N HN 0.054 nan 8.380 nan 0.000 0.462 152 S N 0.473 116.190 115.700 0.027 0.000 2.580 152 S HA 0.096 4.566 4.470 0.000 0.000 0.274 152 S C 0.566 175.195 174.600 0.048 0.000 1.329 152 S CA -0.288 57.933 58.200 0.035 0.000 1.036 152 S CB 0.968 64.190 63.200 0.038 0.000 0.919 152 S HN 0.089 nan 8.310 nan 0.000 0.515 153 D N 2.195 122.624 120.400 0.047 0.000 2.407 153 D HA 0.112 4.752 4.640 0.000 0.000 0.208 153 D C 0.129 176.469 176.300 0.066 0.000 1.083 153 D CA 0.059 54.092 54.000 0.054 0.000 0.844 153 D CB 0.215 41.040 40.800 0.040 0.000 0.967 153 D HN 0.480 nan 8.370 nan 0.000 0.506 154 R N 0.727 121.265 120.500 0.064 0.000 2.538 154 R HA 0.019 4.359 4.340 0.000 0.000 0.282 154 R C 1.273 177.640 176.300 0.111 0.000 1.009 154 R CA -0.240 55.904 56.100 0.074 0.000 1.063 154 R CB 0.851 31.186 30.300 0.059 0.000 0.945 154 R HN 0.063 nan 8.270 nan 0.000 0.414 155 C N 2.738 122.120 119.300 0.136 0.000 2.403 155 C HA -0.162 4.298 4.460 0.000 0.000 0.277 155 C C 2.570 177.697 174.990 0.229 0.000 1.248 155 C CA 1.129 60.283 59.018 0.227 0.000 1.762 155 C CB -0.607 27.268 27.740 0.224 0.000 2.014 155 C HN 0.791 nan 8.230 nan 0.000 0.486 156 Q N -0.159 119.716 119.800 0.125 0.000 2.084 156 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 156 Q C 1.771 177.778 176.000 0.012 0.000 0.978 156 Q CA 1.855 57.686 55.803 0.047 0.000 0.844 156 Q CB -0.191 28.565 28.738 0.030 0.000 0.898 156 Q HN 0.675 nan 8.270 nan 0.000 0.426 157 D N 0.251 120.677 120.400 0.044 0.000 2.117 157 D HA -0.121 4.519 4.640 0.000 0.000 0.198 157 D C 1.911 178.246 176.300 0.058 0.000 0.982 157 D CA 0.883 54.906 54.000 0.039 0.000 0.828 157 D CB -0.198 40.630 40.800 0.047 0.000 0.967 157 D HN 0.295 nan 8.370 nan 0.000 0.464 158 I N 0.648 121.287 120.570 0.114 0.000 2.226 158 I HA -0.234 3.936 4.170 0.000 0.000 0.245 158 I C 2.664 178.871 176.117 0.150 0.000 1.100 158 I CA 0.862 62.270 61.300 0.180 0.000 1.374 158 I CB -0.167 37.996 38.000 0.273 0.000 1.057 158 I HN -0.077 nan 8.210 nan 0.000 0.413 159 R N 1.098 121.595 120.500 -0.005 0.000 2.080 159 R HA -0.198 4.142 4.340 0.000 0.000 0.236 159 R C 2.143 178.268 176.300 -0.291 0.000 1.137 159 R CA 2.048 57.816 56.100 -0.553 0.000 0.943 159 R CB -0.213 29.506 30.300 -0.968 0.000 0.846 159 R HN 0.341 nan 8.270 nan 0.000 0.431 160 N N 0.763 119.351 118.700 -0.187 0.000 2.166 160 N HA -0.172 4.568 4.740 0.000 0.000 0.186 160 N C 1.599 177.087 175.510 -0.037 0.000 1.019 160 N CA 0.827 53.794 53.050 -0.138 0.000 0.856 160 N CB -0.321 38.104 38.487 -0.104 0.000 0.993 160 N HN 0.154 nan 8.380 nan 0.000 0.426 161 L N 0.985 122.220 121.223 0.021 0.000 2.056 161 L HA 0.058 4.399 4.340 0.000 0.000 0.207 161 L C 2.080 179.038 176.870 0.146 0.000 1.078 161 L CA 1.273 56.173 54.840 0.099 0.000 0.749 161 L CB -1.037 41.084 42.059 0.104 0.000 0.901 161 L HN 0.123 nan 8.230 nan 0.000 0.433 162 A N -0.930 121.980 122.820 0.151 0.000 1.908 162 A HA -0.303 4.017 4.320 0.000 0.000 0.218 162 A C 2.279 179.982 177.584 0.199 0.000 1.181 162 A CA 2.032 54.204 52.037 0.224 0.000 0.627 162 A CB -1.166 18.021 19.000 0.311 0.000 0.818 162 A HN 0.532 nan 8.150 nan 0.000 0.445 163 F N 0.580 120.442 119.950 -0.147 0.000 2.102 163 F HA -0.118 4.409 4.527 0.000 0.000 0.298 163 F C 1.880 177.462 175.800 -0.364 0.000 1.105 163 F CA 1.719 59.418 58.000 -0.502 0.000 1.239 163 F CB -0.412 38.013 39.000 -0.960 0.000 0.991 163 F HN 0.137 nan 8.300 nan 0.000 0.474 164 L N 0.173 121.052 121.223 -0.574 0.000 2.046 164 L HA -0.144 4.196 4.340 0.000 0.000 0.208 164 L C 2.836 179.413 176.870 -0.488 0.000 1.077 164 L CA 1.352 55.782 54.840 -0.683 0.000 0.747 164 L CB -1.685 40.169 42.059 -0.341 0.000 0.896 164 L HN 0.389 nan 8.230 nan 0.000 0.432 165 G N 0.423 109.071 108.800 -0.254 0.000 2.446 165 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 165 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 165 G C 1.581 176.314 174.900 -0.278 0.000 1.168 165 G CA 0.865 45.755 45.100 -0.349 0.000 0.771 165 G HN 0.287 nan 8.290 nan 0.000 0.551 166 I N 1.279 121.739 120.570 -0.183 0.000 2.252 166 I HA -0.151 4.019 4.170 0.000 0.000 0.245 166 I C 3.308 179.285 176.117 -0.233 0.000 1.102 166 I CA 0.868 62.089 61.300 -0.131 0.000 1.385 166 I CB -0.230 37.790 38.000 0.034 0.000 1.064 166 I HN 0.259 nan 8.210 nan 0.000 0.414 167 A N 0.258 122.821 122.820 -0.428 0.000 1.883 167 A HA -0.299 4.021 4.320 0.000 0.000 0.217 167 A C 2.289 179.758 177.584 -0.192 0.000 1.186 167 A CA 1.817 53.636 52.037 -0.364 0.000 0.624 167 A CB -1.024 17.625 19.000 -0.585 0.000 0.822 167 A HN 0.525 nan 8.150 nan 0.000 0.444 168 Y N 0.435 120.548 120.300 -0.311 0.000 2.184 168 Y HA -0.136 4.415 4.550 0.000 0.000 0.290 168 Y C 2.228 177.996 175.900 -0.221 0.000 1.129 168 Y CA 1.883 59.845 58.100 -0.230 0.000 1.144 168 Y CB -0.572 37.699 38.460 -0.315 0.000 0.995 168 Y HN 0.461 nan 8.280 nan 0.000 0.513 169 N N -1.255 117.281 118.700 -0.274 0.000 2.166 169 N HA -0.184 4.556 4.740 0.000 0.000 0.186 169 N C 1.518 176.880 175.510 -0.248 0.000 1.019 169 N CA 1.897 54.801 53.050 -0.243 0.000 0.856 169 N CB -0.087 38.329 38.487 -0.118 0.000 0.993 169 N HN 0.547 nan 8.380 nan 0.000 0.426 170 T N -2.483 111.942 114.554 -0.216 0.000 3.037 170 T HA 0.151 4.502 4.350 0.000 0.000 0.252 170 T C 0.915 175.477 174.700 -0.228 0.000 1.073 170 T CA 0.079 62.067 62.100 -0.188 0.000 1.091 170 T CB 0.134 68.927 68.868 -0.124 0.000 0.935 170 T HN 0.131 nan 8.240 nan 0.000 0.488 171 L N -0.173 120.907 121.223 -0.237 0.000 4.232 171 L HA -0.121 4.219 4.340 0.000 0.000 0.415 171 L C 0.125 176.905 176.870 -0.150 0.000 1.168 171 L CA 0.341 55.052 54.840 -0.215 0.000 0.966 171 L CB -2.376 39.501 42.059 -0.304 0.000 2.052 171 L HN 0.439 nan 8.230 nan 0.000 0.887 172 L N -0.086 121.073 121.223 -0.108 0.000 2.417 172 L HA 0.267 4.607 4.340 0.000 0.000 0.268 172 L C 1.370 178.258 176.870 0.029 0.000 1.158 172 L CA -0.309 54.503 54.840 -0.047 0.000 0.819 172 L CB 0.537 42.582 42.059 -0.024 0.000 1.112 172 L HN 0.147 nan 8.230 nan 0.000 0.458 173 R N 2.096 122.638 120.500 0.070 0.000 2.756 173 R HA -0.004 4.336 4.340 0.000 0.000 0.264 173 R C 1.515 177.898 176.300 0.138 0.000 1.026 173 R CA -0.021 56.154 56.100 0.124 0.000 1.121 173 R CB 0.408 30.781 30.300 0.123 0.000 0.999 173 R HN 0.668 nan 8.270 nan 0.000 0.449 174 I N -0.462 120.215 120.570 0.178 0.000 2.335 174 I HA -0.199 3.971 4.170 0.000 0.000 0.251 174 I C 1.886 178.096 176.117 0.155 0.000 1.129 174 I CA 1.744 63.178 61.300 0.222 0.000 1.402 174 I CB -0.481 37.673 38.000 0.257 0.000 1.069 174 I HN 0.600 nan 8.210 nan 0.000 0.424 175 A N 1.442 124.337 122.820 0.125 0.000 1.933 175 A HA -0.188 4.132 4.320 0.000 0.000 0.218 175 A C 2.179 179.829 177.584 0.110 0.000 1.175 175 A CA 1.911 54.015 52.037 0.112 0.000 0.628 175 A CB -0.626 18.453 19.000 0.131 0.000 0.814 175 A HN 0.619 nan 8.150 nan 0.000 0.444 176 E N -0.324 119.942 120.200 0.111 0.000 2.107 176 E HA -0.056 4.294 4.350 0.000 0.000 0.191 176 E C 1.783 178.461 176.600 0.131 0.000 0.982 176 E CA 1.035 57.495 56.400 0.100 0.000 0.809 176 E CB -0.214 29.524 29.700 0.065 0.000 0.756 176 E HN 0.702 nan 8.360 nan 0.000 0.459 177 I N 1.042 121.709 120.570 0.163 0.000 2.252 177 I HA -0.216 3.954 4.170 0.000 0.000 0.245 177 I C 2.460 178.744 176.117 0.278 0.000 1.102 177 I CA 0.810 62.255 61.300 0.241 0.000 1.385 177 I CB -0.263 37.913 38.000 0.293 0.000 1.064 177 I HN 0.083 nan 8.210 nan 0.000 0.414 178 A N 0.796 123.724 122.820 0.180 0.000 2.024 178 A HA -0.181 4.139 4.320 0.000 0.000 0.220 178 A C 2.320 179.933 177.584 0.048 0.000 1.164 178 A CA 1.436 53.527 52.037 0.091 0.000 0.643 178 A CB -0.524 18.472 19.000 -0.006 0.000 0.806 178 A HN 0.357 nan 8.150 nan 0.000 0.451 179 R N -0.790 119.786 120.500 0.127 0.000 2.275 179 R HA 0.217 4.557 4.340 0.000 0.000 0.199 179 R C -0.188 176.324 176.300 0.353 0.000 0.989 179 R CA -0.123 56.115 56.100 0.231 0.000 1.016 179 R CB -0.195 30.215 30.300 0.184 0.000 0.918 179 R HN 0.476 nan 8.270 nan 0.000 0.473 180 I N 2.589 123.332 120.570 0.289 0.000 2.668 180 I HA -0.096 4.074 4.170 0.000 0.000 0.285 180 I C 0.438 176.715 176.117 0.267 0.000 1.168 180 I CA 0.731 62.175 61.300 0.239 0.000 1.424 180 I CB 0.272 38.391 38.000 0.199 0.000 1.377 180 I HN -0.012 nan 8.210 nan 0.000 0.560 181 R N 4.351 124.937 120.500 0.143 0.000 2.758 181 R HA 0.388 4.728 4.340 0.000 0.000 0.265 181 R C 0.897 177.205 176.300 0.014 0.000 1.016 181 R CA -0.971 55.146 56.100 0.028 0.000 1.040 181 R CB 1.308 31.545 30.300 -0.105 0.000 1.152 181 R HN 0.347 nan 8.270 nan 0.000 0.503 182 V N 2.005 121.906 119.914 -0.022 0.000 2.392 182 V HA -0.315 3.805 4.120 0.000 0.000 0.249 182 V C 2.227 178.309 176.094 -0.022 0.000 1.059 182 V CA 2.240 64.524 62.300 -0.027 0.000 1.051 182 V CB -0.739 31.055 31.823 -0.049 0.000 0.658 182 V HN 0.796 nan 8.190 nan 0.000 0.455 183 K N -0.049 120.333 120.400 -0.030 0.000 2.360 183 K HA -0.175 4.145 4.320 0.000 0.000 0.201 183 K C 1.111 177.707 176.600 -0.006 0.000 1.046 183 K CA 1.704 57.975 56.287 -0.026 0.000 0.945 183 K CB -0.335 32.142 32.500 -0.040 0.000 0.750 183 K HN 0.369 nan 8.250 nan 0.000 0.464 184 D N 1.079 121.493 120.400 0.023 0.000 2.363 184 D HA 0.087 4.727 4.640 0.000 0.000 0.226 184 D C 0.365 176.707 176.300 0.071 0.000 1.020 184 D CA 0.503 54.546 54.000 0.073 0.000 0.892 184 D CB 0.054 40.925 40.800 0.119 0.000 0.900 184 D HN 0.317 nan 8.370 nan 0.000 0.531 185 I N 0.830 121.421 120.570 0.035 0.000 2.359 185 I HA 0.137 4.307 4.170 0.000 0.000 0.294 185 I C 0.681 176.808 176.117 0.017 0.000 0.987 185 I CA -0.347 60.970 61.300 0.030 0.000 1.225 185 I CB 1.530 39.540 38.000 0.017 0.000 1.366 185 I HN -0.175 nan 8.210 nan 0.000 0.466 186 S N 6.242 121.955 115.700 0.021 0.000 2.851 186 S HA 0.704 5.174 4.470 0.000 0.000 0.317 186 S C -0.578 174.030 174.600 0.013 0.000 1.144 186 S CA -1.087 57.120 58.200 0.011 0.000 0.862 186 S CB 2.233 65.438 63.200 0.009 0.000 1.259 186 S HN 0.552 nan 8.310 nan 0.000 0.564 187 R N 0.530 121.035 120.500 0.009 0.000 2.686 187 R HA 0.573 4.913 4.340 0.000 0.000 0.283 187 R C -0.467 175.838 176.300 0.008 0.000 0.978 187 R CA -0.513 55.593 56.100 0.010 0.000 0.897 187 R CB 2.121 32.425 30.300 0.007 0.000 1.192 187 R HN 0.953 nan 8.270 nan 0.000 0.457 188 T N -1.741 112.818 114.554 0.009 0.000 2.788 188 T HA 0.055 4.405 4.350 0.000 0.000 0.287 188 T C 0.646 175.349 174.700 0.006 0.000 1.007 188 T CA -0.515 61.589 62.100 0.007 0.000 1.005 188 T CB 0.619 69.492 68.868 0.007 0.000 1.012 188 T HN 0.461 nan 8.240 nan 0.000 0.530 189 D N 1.119 121.521 120.400 0.004 0.000 2.182 189 D HA 0.035 4.675 4.640 0.000 0.000 0.201 189 D C 2.107 178.410 176.300 0.005 0.000 0.986 189 D CA 1.431 55.433 54.000 0.004 0.000 0.847 189 D CB -0.717 40.085 40.800 0.003 0.000 0.942 189 D HN 0.782 nan 8.370 nan 0.000 0.467 190 G N -0.942 107.862 108.800 0.006 0.000 2.848 190 G HA2 0.269 4.229 3.960 0.000 0.000 0.208 190 G HA3 0.269 4.229 3.960 0.000 0.000 0.208 190 G C 1.255 176.161 174.900 0.011 0.000 1.152 190 G CA 0.260 45.365 45.100 0.008 0.000 0.789 190 G HN 0.507 nan 8.290 nan 0.000 0.531 191 G N -0.401 108.405 108.800 0.010 0.000 2.143 191 G HA2 -0.283 3.677 3.960 0.000 0.000 0.249 191 G HA3 -0.283 3.677 3.960 0.000 0.000 0.249 191 G C 0.518 175.428 174.900 0.017 0.000 0.981 191 G CA 0.065 45.172 45.100 0.012 0.000 0.665 191 G HN 0.639 nan 8.290 nan 0.000 0.528 192 R N -0.382 120.128 120.500 0.017 0.000 2.490 192 R HA 0.546 4.886 4.340 0.000 0.000 0.280 192 R C 1.178 177.490 176.300 0.021 0.000 1.077 192 R CA -0.311 55.802 56.100 0.022 0.000 1.065 192 R CB 0.431 30.742 30.300 0.019 0.000 1.003 192 R HN 0.343 nan 8.270 nan 0.000 0.470 193 M N 2.877 122.493 119.600 0.027 0.000 2.243 193 M HA 0.155 4.635 4.480 0.000 0.000 0.341 193 M C -0.582 175.732 176.300 0.022 0.000 1.130 193 M CA 0.421 55.736 55.300 0.027 0.000 1.162 193 M CB 0.562 33.184 32.600 0.036 0.000 1.497 193 M HN 0.303 nan 8.290 nan 0.000 0.456 194 L N 4.530 125.767 121.223 0.023 0.000 2.381 194 L HA 0.567 4.907 4.340 0.000 0.000 0.274 194 L C -0.973 175.919 176.870 0.037 0.000 0.988 194 L CA -0.428 54.427 54.840 0.024 0.000 0.824 194 L CB 1.844 43.918 42.059 0.025 0.000 1.263 194 L HN 0.610 nan 8.230 nan 0.000 0.410 195 I N 1.817 122.407 120.570 0.033 0.000 2.362 195 I HA 0.256 4.426 4.170 0.000 0.000 0.289 195 I C -0.364 175.785 176.117 0.054 0.000 0.994 195 I CA -0.692 60.637 61.300 0.049 0.000 1.158 195 I CB 1.459 39.483 38.000 0.040 0.000 1.315 195 I HN 0.551 nan 8.210 nan 0.000 0.451 196 H N 7.296 126.372 119.070 0.009 0.000 2.690 196 H HA 0.450 5.006 4.556 0.000 0.000 0.314 196 H C -0.958 174.380 175.328 0.017 0.000 1.069 196 H CA -0.091 55.960 56.048 0.006 0.000 1.436 196 H CB 0.704 30.468 29.762 0.004 0.000 1.462 196 H HN 0.334 nan 8.280 nan 0.000 0.511 197 I N 5.226 125.444 120.570 -0.585 0.000 2.439 197 I HA 0.187 4.357 4.170 0.000 0.000 0.285 197 I C 1.176 177.017 176.117 -0.461 0.000 1.021 197 I CA -0.187 60.909 61.300 -0.340 0.000 1.091 197 I CB 1.453 39.346 38.000 -0.178 0.000 1.242 197 I HN 0.951 nan 8.210 nan 0.000 0.439 198 G N 6.046 114.726 108.800 -0.201 0.000 2.719 198 G HA2 0.054 4.014 3.960 0.000 0.000 0.211 198 G HA3 0.054 4.014 3.960 0.000 0.000 0.211 198 G C 0.782 175.671 174.900 -0.018 0.000 1.140 198 G CA 0.020 45.089 45.100 -0.053 0.000 0.790 198 G HN 0.421 nan 8.290 nan 0.000 0.529 199 R N 0.857 121.352 120.500 -0.007 0.000 2.483 199 R HA 0.444 4.784 4.340 0.000 0.000 0.303 199 R C -0.709 175.599 176.300 0.014 0.000 0.987 199 R CA -0.059 56.051 56.100 0.015 0.000 0.881 199 R CB 1.607 31.932 30.300 0.043 0.000 1.177 199 R HN 0.293 nan 8.270 nan 0.000 0.451 200 T N -0.934 113.626 114.554 0.010 0.000 2.841 200 T HA 0.364 4.714 4.350 0.000 0.000 0.276 200 T C 1.397 176.126 174.700 0.048 0.000 1.003 200 T CA -0.155 61.958 62.100 0.022 0.000 0.995 200 T CB 1.332 70.195 68.868 -0.009 0.000 1.260 200 T HN 0.432 nan 8.240 nan 0.000 0.581 201 K N -0.196 120.244 120.400 0.067 0.000 2.211 201 K HA -0.023 4.298 4.320 0.000 0.000 0.204 201 K C 2.097 178.741 176.600 0.073 0.000 1.047 201 K CA 2.285 58.622 56.287 0.083 0.000 0.935 201 K CB -1.650 30.910 32.500 0.099 0.000 0.728 201 K HN 0.957 nan 8.250 nan 0.000 0.452 202 T N -3.787 110.804 114.554 0.063 0.000 2.975 202 T HA 0.459 4.809 4.350 0.000 0.000 0.257 202 T C 0.146 174.867 174.700 0.035 0.000 1.003 202 T CA -0.039 62.096 62.100 0.059 0.000 0.932 202 T CB 0.230 69.149 68.868 0.085 0.000 1.087 202 T HN 0.175 nan 8.240 nan 0.000 0.512 203 L N 2.111 123.346 121.223 0.020 0.000 2.385 203 L HA 0.761 5.101 4.340 0.000 0.000 0.273 203 L C -1.556 175.318 176.870 0.007 0.000 0.990 203 L CA -1.040 53.804 54.840 0.006 0.000 0.821 203 L CB 2.273 44.323 42.059 -0.014 0.000 1.279 203 L HN 0.029 nan 8.230 nan 0.000 0.412 204 V N 3.760 123.679 119.914 0.008 0.000 2.380 204 V HA 0.802 4.923 4.120 0.000 0.000 0.286 204 V C -0.470 175.632 176.094 0.014 0.000 1.015 204 V CA -0.301 62.006 62.300 0.012 0.000 0.834 204 V CB 1.192 33.020 31.823 0.010 0.000 1.009 204 V HN 0.816 nan 8.190 nan 0.000 0.428 205 S N 2.472 118.186 115.700 0.022 0.000 2.543 205 S HA 0.377 4.847 4.470 0.000 0.000 0.273 205 S C 0.818 175.456 174.600 0.063 0.000 1.152 205 S CA 0.241 58.460 58.200 0.031 0.000 0.910 205 S CB 2.191 65.404 63.200 0.021 0.000 1.105 205 S HN 0.968 nan 8.310 nan 0.000 0.465 206 T N 1.548 116.138 114.554 0.059 0.000 3.055 206 T HA 0.178 4.528 4.350 0.000 0.000 0.265 206 T C 1.809 176.569 174.700 0.099 0.000 1.111 206 T CA 0.928 63.072 62.100 0.074 0.000 1.118 206 T CB -0.284 68.605 68.868 0.035 0.000 0.909 206 T HN 0.794 nan 8.240 nan 0.000 0.501 207 A N 1.667 124.540 122.820 0.089 0.000 1.898 207 A HA 0.523 4.843 4.320 0.000 0.000 0.214 207 A C 1.908 179.609 177.584 0.195 0.000 1.183 207 A CA 0.996 53.097 52.037 0.107 0.000 0.622 207 A CB -1.406 17.627 19.000 0.055 0.000 0.824 207 A HN 1.264 nan 8.150 nan 0.000 0.444 208 G N -1.837 107.024 108.800 0.102 0.000 2.598 208 G HA2 -0.052 3.908 3.960 0.000 0.000 0.269 208 G HA3 -0.052 3.908 3.960 0.000 0.000 0.269 208 G C 0.038 174.883 174.900 -0.093 0.000 1.289 208 G CA 0.130 45.206 45.100 -0.039 0.000 0.926 208 G HN 1.501 nan 8.290 nan 0.000 0.567 209 V N 0.155 119.919 119.914 -0.250 0.000 2.914 209 V HA 0.726 4.846 4.120 0.000 0.000 0.314 209 V C -0.986 175.011 176.094 -0.162 0.000 1.084 209 V CA -0.732 61.474 62.300 -0.156 0.000 0.963 209 V CB 1.944 33.680 31.823 -0.144 0.000 1.025 209 V HN 0.812 nan 8.190 nan 0.000 0.432 210 E N 4.292 124.455 120.200 -0.061 0.000 2.145 210 E HA 0.434 4.784 4.350 0.000 0.000 0.270 210 E C -1.136 175.434 176.600 -0.050 0.000 0.906 210 E CA -0.655 55.731 56.400 -0.024 0.000 0.761 210 E CB 1.680 31.395 29.700 0.025 0.000 1.116 210 E HN 0.445 nan 8.360 nan 0.000 0.408 211 K N 1.433 121.802 120.400 -0.050 0.000 2.281 211 K HA 0.531 4.851 4.320 0.000 0.000 0.272 211 K C -0.312 176.268 176.600 -0.034 0.000 1.048 211 K CA -0.630 55.621 56.287 -0.060 0.000 0.898 211 K CB 1.909 34.365 32.500 -0.074 0.000 1.128 211 K HN 0.448 nan 8.250 nan 0.000 0.460 212 A N 4.600 127.397 122.820 -0.037 0.000 2.327 212 A HA 0.535 4.855 4.320 0.000 0.000 0.283 212 A C -0.129 177.444 177.584 -0.019 0.000 1.127 212 A CA -0.592 51.433 52.037 -0.019 0.000 0.810 212 A CB 0.342 19.331 19.000 -0.018 0.000 1.066 212 A HN 0.692 nan 8.150 nan 0.000 0.492 213 L N 2.130 123.354 121.223 0.001 0.000 2.325 213 L HA 0.422 4.762 4.340 0.000 0.000 0.278 213 L C 1.012 177.898 176.870 0.027 0.000 1.023 213 L CA -0.665 54.183 54.840 0.013 0.000 0.811 213 L CB 1.865 43.943 42.059 0.032 0.000 1.249 213 L HN 0.917 nan 8.230 nan 0.000 0.431 214 S N 1.675 117.399 115.700 0.040 0.000 2.587 214 S HA 0.159 4.629 4.470 0.000 0.000 0.260 214 S C 1.187 175.823 174.600 0.061 0.000 1.353 214 S CA -0.528 57.704 58.200 0.054 0.000 0.995 214 S CB 0.609 63.858 63.200 0.081 0.000 0.912 214 S HN 0.577 nan 8.310 nan 0.000 0.568 215 L N 1.137 122.394 121.223 0.055 0.000 2.012 215 L HA -0.024 4.316 4.340 0.000 0.000 0.210 215 L C 2.892 179.803 176.870 0.068 0.000 1.073 215 L CA 1.671 56.543 54.840 0.053 0.000 0.748 215 L CB -1.325 40.759 42.059 0.042 0.000 0.891 215 L HN 0.985 nan 8.230 nan 0.000 0.431 216 G N -0.881 107.969 108.800 0.083 0.000 2.408 216 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 216 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 216 G C 1.552 176.536 174.900 0.140 0.000 1.150 216 G CA 0.774 45.933 45.100 0.100 0.000 0.776 216 G HN 0.208 nan 8.290 nan 0.000 0.542 217 V N 0.818 120.829 119.914 0.162 0.000 2.453 217 V HA -0.123 3.997 4.120 0.000 0.000 0.247 217 V C 3.081 179.254 176.094 0.131 0.000 1.048 217 V CA 2.113 64.519 62.300 0.176 0.000 1.049 217 V CB -0.736 31.170 31.823 0.139 0.000 0.672 217 V HN 0.342 nan 8.190 nan 0.000 0.457 218 T N -0.135 114.478 114.554 0.098 0.000 2.665 218 T HA -0.265 4.085 4.350 0.000 0.000 0.268 218 T C 1.969 176.722 174.700 0.089 0.000 1.035 218 T CA 1.756 63.905 62.100 0.081 0.000 1.151 218 T CB -0.237 68.666 68.868 0.058 0.000 0.862 218 T HN 0.437 nan 8.240 nan 0.000 0.438 219 K N 0.540 120.992 120.400 0.086 0.000 2.063 219 K HA -0.036 4.284 4.320 0.000 0.000 0.208 219 K C 2.291 178.956 176.600 0.108 0.000 1.048 219 K CA 1.121 57.458 56.287 0.083 0.000 0.928 219 K CB -0.438 32.103 32.500 0.068 0.000 0.713 219 K HN 0.315 nan 8.250 nan 0.000 0.442 220 L N 0.545 121.849 121.223 0.134 0.000 2.013 220 L HA -0.232 4.108 4.340 0.000 0.000 0.212 220 L C 2.368 179.364 176.870 0.210 0.000 1.073 220 L CA 1.169 56.111 54.840 0.169 0.000 0.753 220 L CB -0.664 41.514 42.059 0.199 0.000 0.890 220 L HN 0.021 nan 8.230 nan 0.000 0.432 221 V N -0.475 119.557 119.914 0.196 0.000 2.379 221 V HA -0.221 3.899 4.120 0.000 0.000 0.245 221 V C 2.329 178.532 176.094 0.182 0.000 1.044 221 V CA 1.548 63.983 62.300 0.225 0.000 1.036 221 V CB -0.499 31.422 31.823 0.164 0.000 0.664 221 V HN 0.419 nan 8.190 nan 0.000 0.453 222 E N 0.083 120.352 120.200 0.115 0.000 2.097 222 E HA -0.299 4.051 4.350 0.000 0.000 0.196 222 E C 2.402 179.043 176.600 0.069 0.000 1.000 222 E CA 1.669 58.110 56.400 0.068 0.000 0.804 222 E CB -0.195 29.536 29.700 0.051 0.000 0.740 222 E HN 0.464 nan 8.360 nan 0.000 0.454 223 R N 0.487 121.055 120.500 0.114 0.000 2.081 223 R HA -0.155 4.185 4.340 0.000 0.000 0.235 223 R C 2.246 178.640 176.300 0.158 0.000 1.131 223 R CA 1.595 57.765 56.100 0.117 0.000 0.960 223 R CB -0.392 29.988 30.300 0.132 0.000 0.856 223 R HN 0.429 nan 8.270 nan 0.000 0.436 224 W N 0.967 122.296 121.300 0.048 0.000 2.358 224 W HA -0.192 4.468 4.660 0.000 0.000 0.303 224 W C 1.384 177.911 176.519 0.013 0.000 1.208 224 W CA 1.104 58.480 57.345 0.052 0.000 1.274 224 W CB -0.183 29.333 29.460 0.092 0.000 1.138 224 W HN 0.135 nan 8.180 nan 0.000 0.515 225 I N 1.805 122.224 120.570 -0.251 0.000 2.179 225 I HA -0.366 3.804 4.170 0.000 0.000 0.242 225 I C 2.921 178.844 176.117 -0.323 0.000 1.088 225 I CA 2.029 63.094 61.300 -0.391 0.000 1.357 225 I CB -0.685 37.215 38.000 -0.166 0.000 1.051 225 I HN 0.013 nan 8.210 nan 0.000 0.409 226 S N 0.302 115.898 115.700 -0.173 0.000 2.368 226 S HA -0.109 4.362 4.470 0.000 0.000 0.224 226 S C 1.902 176.412 174.600 -0.150 0.000 1.029 226 S CA 1.185 59.309 58.200 -0.127 0.000 0.988 226 S CB -0.756 62.409 63.200 -0.058 0.000 0.838 226 S HN 0.241 nan 8.310 nan 0.000 0.462 227 V N 2.569 122.389 119.914 -0.156 0.000 2.871 227 V HA -0.016 4.104 4.120 0.000 0.000 0.256 227 V C 2.876 178.828 176.094 -0.236 0.000 1.082 227 V CA 1.518 63.746 62.300 -0.121 0.000 1.105 227 V CB -0.543 31.284 31.823 0.006 0.000 0.713 227 V HN 0.817 nan 8.190 nan 0.000 0.473 228 S N -0.209 115.175 115.700 -0.526 0.000 2.470 228 S HA 0.231 4.701 4.470 0.000 0.000 0.222 228 S C 1.744 176.116 174.600 -0.380 0.000 1.024 228 S CA 0.657 58.468 58.200 -0.649 0.000 0.931 228 S CB 0.390 62.653 63.200 -1.561 0.000 0.791 228 S HN 1.085 nan 8.310 nan 0.000 0.513 229 G N 1.416 110.019 108.800 -0.329 0.000 2.221 229 G HA2 -0.298 3.662 3.960 0.000 0.000 0.265 229 G HA3 -0.298 3.662 3.960 0.000 0.000 0.265 229 G C 0.744 175.528 174.900 -0.194 0.000 1.041 229 G CA 0.542 45.517 45.100 -0.209 0.000 0.807 229 G HN 1.355 nan 8.290 nan 0.000 0.502 230 V N -3.190 116.565 119.914 -0.265 0.000 2.667 230 V HA 0.323 4.443 4.120 0.000 0.000 0.252 230 V C 2.591 178.611 176.094 -0.123 0.000 1.065 230 V CA 2.180 64.376 62.300 -0.174 0.000 1.083 230 V CB -0.544 31.175 31.823 -0.173 0.000 0.692 230 V HN 1.404 nan 8.190 nan 0.000 0.468 231 A N 0.097 122.836 122.820 -0.134 0.000 2.259 231 A HA 0.027 4.347 4.320 0.000 0.000 0.208 231 A C 1.610 179.148 177.584 -0.076 0.000 1.201 231 A CA 0.804 52.784 52.037 -0.095 0.000 0.824 231 A CB -0.643 18.302 19.000 -0.092 0.000 0.838 231 A HN 0.520 nan 8.150 nan 0.000 0.485 232 D N 0.400 120.754 120.400 -0.076 0.000 2.218 232 D HA -0.057 4.583 4.640 0.000 0.000 0.204 232 D C -0.004 176.266 176.300 -0.050 0.000 0.976 232 D CA 1.183 55.147 54.000 -0.059 0.000 0.853 232 D CB 0.136 40.903 40.800 -0.056 0.000 0.939 232 D HN 0.445 nan 8.370 nan 0.000 0.481 233 D N -1.165 119.203 120.400 -0.054 0.000 2.620 233 D HA 0.126 4.766 4.640 0.000 0.000 0.252 233 D C -2.018 174.245 176.300 -0.061 0.000 1.207 233 D CA -2.114 51.855 54.000 -0.052 0.000 0.884 233 D CB 2.238 43.009 40.800 -0.048 0.000 1.262 233 D HN -0.203 nan 8.370 nan 0.000 0.552 234 P HA -0.103 nan 4.420 nan 0.000 0.223 234 P C 0.524 177.778 177.300 -0.077 0.000 1.144 234 P CA 0.659 63.723 63.100 -0.060 0.000 0.783 234 P CB 0.516 32.186 31.700 -0.050 0.000 0.771 235 N N -0.754 117.891 118.700 -0.092 0.000 2.422 235 N HA -0.004 4.736 4.740 0.000 0.000 0.181 235 N C 0.522 175.907 175.510 -0.209 0.000 1.080 235 N CA 0.214 53.180 53.050 -0.140 0.000 0.893 235 N CB -0.578 37.837 38.487 -0.120 0.000 0.973 235 N HN 0.137 nan 8.380 nan 0.000 0.456 236 N N 1.226 119.844 118.700 -0.137 0.000 2.407 236 N HA -0.085 4.655 4.740 0.000 0.000 0.250 236 N C -0.155 175.283 175.510 -0.120 0.000 1.236 236 N CA 0.354 53.339 53.050 -0.109 0.000 0.879 236 N CB 0.197 38.663 38.487 -0.033 0.000 1.088 236 N HN 0.169 nan 8.380 nan 0.000 0.450 237 Y N 1.181 121.511 120.300 0.049 0.000 2.597 237 Y HA -0.101 4.450 4.550 0.000 0.000 0.336 237 Y C 1.670 177.610 175.900 0.067 0.000 1.216 237 Y CA -0.449 57.695 58.100 0.074 0.000 1.463 237 Y CB 0.516 39.041 38.460 0.107 0.000 1.303 237 Y HN 0.453 nan 8.280 nan 0.000 0.576 238 L N 3.132 124.470 121.223 0.191 0.000 2.042 238 L HA -0.088 4.252 4.340 0.000 0.000 0.210 238 L C -0.087 176.811 176.870 0.046 0.000 1.076 238 L CA 1.643 56.485 54.840 0.004 0.000 0.749 238 L CB -0.417 41.533 42.059 -0.181 0.000 0.893 238 L HN 0.414 nan 8.230 nan 0.000 0.432 239 F N -0.499 119.665 119.950 0.357 0.000 2.422 239 F HA 0.470 4.997 4.527 0.000 0.000 0.333 239 F C 0.527 176.473 175.800 0.243 0.000 1.095 239 F CA -0.523 57.641 58.000 0.273 0.000 1.038 239 F CB 0.982 39.999 39.000 0.029 0.000 1.156 239 F HN 0.151 nan 8.300 nan 0.000 0.483 240 C N 1.056 120.654 119.300 0.498 0.000 3.291 240 C HA 0.749 5.209 4.460 0.000 0.000 0.316 240 C C -0.532 174.600 174.990 0.238 0.000 1.391 240 C CA -1.618 57.596 59.018 0.326 0.000 1.394 240 C CB 1.729 29.664 27.740 0.326 0.000 1.744 240 C HN 1.001 nan 8.230 nan 0.000 0.461 241 R N 0.910 121.503 120.500 0.154 0.000 2.641 241 R HA 0.664 5.004 4.340 0.000 0.000 0.269 241 R C -1.237 175.153 176.300 0.149 0.000 1.074 241 R CA -0.263 55.898 56.100 0.101 0.000 1.133 241 R CB 0.276 30.612 30.300 0.060 0.000 1.029 241 R HN 0.608 nan 8.270 nan 0.000 0.488 242 V N 3.282 123.263 119.914 0.112 0.000 2.409 242 V HA 0.325 4.445 4.120 0.000 0.000 0.290 242 V C 0.287 176.429 176.094 0.080 0.000 1.017 242 V CA -0.841 61.539 62.300 0.133 0.000 0.841 242 V CB 1.303 33.225 31.823 0.164 0.000 1.003 242 V HN 0.740 nan 8.190 nan 0.000 0.426 243 R N 2.565 123.109 120.500 0.073 0.000 2.652 243 R HA 0.232 4.572 4.340 0.000 0.000 0.271 243 R C 1.511 177.839 176.300 0.046 0.000 1.129 243 R CA -0.452 55.679 56.100 0.051 0.000 1.200 243 R CB 0.817 31.144 30.300 0.045 0.000 1.146 243 R HN 0.794 nan 8.270 nan 0.000 0.581 244 K N 0.478 120.899 120.400 0.035 0.000 2.280 244 K HA -0.133 4.187 4.320 0.000 0.000 0.202 244 K C 0.896 177.515 176.600 0.033 0.000 1.047 244 K CA 1.783 58.089 56.287 0.032 0.000 0.942 244 K CB -0.156 32.358 32.500 0.025 0.000 0.739 244 K HN 0.486 nan 8.250 nan 0.000 0.457 245 N N 0.619 119.339 118.700 0.034 0.000 2.461 245 N HA 0.019 4.759 4.740 0.000 0.000 0.188 245 N C 1.007 176.541 175.510 0.040 0.000 1.134 245 N CA 0.802 53.872 53.050 0.033 0.000 0.878 245 N CB 0.334 38.838 38.487 0.028 0.000 0.972 245 N HN 0.472 nan 8.380 nan 0.000 0.456 246 G N -0.884 107.947 108.800 0.052 0.000 2.141 246 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 246 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 246 G C -0.511 174.435 174.900 0.077 0.000 0.982 246 G CA 0.206 45.346 45.100 0.067 0.000 0.662 246 G HN 0.300 nan 8.290 nan 0.000 0.527 247 V N 1.007 120.961 119.914 0.068 0.000 2.407 247 V HA 0.760 4.880 4.120 0.000 0.000 0.278 247 V C 0.913 177.060 176.094 0.088 0.000 1.037 247 V CA -0.342 61.996 62.300 0.062 0.000 0.900 247 V CB 1.382 33.228 31.823 0.040 0.000 0.983 247 V HN 1.060 nan 8.190 nan 0.000 0.459 248 A N 3.903 126.780 122.820 0.094 0.000 2.371 248 A HA 0.726 5.046 4.320 0.000 0.000 0.257 248 A C 0.516 178.150 177.584 0.085 0.000 1.089 248 A CA 0.083 52.203 52.037 0.138 0.000 0.794 248 A CB 0.604 19.663 19.000 0.100 0.000 1.029 248 A HN 1.405 nan 8.150 nan 0.000 0.488 249 A N 4.021 126.910 122.820 0.114 0.000 2.923 249 A HA 0.628 4.948 4.320 0.000 0.000 0.343 249 A C -2.578 175.065 177.584 0.097 0.000 1.199 249 A CA -1.443 50.643 52.037 0.083 0.000 0.878 249 A CB -0.382 18.663 19.000 0.076 0.000 1.104 249 A HN 0.600 nan 8.150 nan 0.000 0.483 250 P HA 0.285 nan 4.420 nan 0.000 0.268 250 P C -0.006 177.344 177.300 0.084 0.000 1.208 250 P CA 0.308 63.455 63.100 0.078 0.000 0.777 250 P CB 0.975 32.681 31.700 0.009 0.000 0.875 251 S N 0.472 116.245 115.700 0.122 0.000 2.537 251 S HA 0.609 5.079 4.470 0.000 0.000 0.271 251 S C -0.103 174.574 174.600 0.127 0.000 1.148 251 S CA -0.145 58.130 58.200 0.126 0.000 0.868 251 S CB 1.006 64.303 63.200 0.161 0.000 1.115 251 S HN 0.327 nan 8.310 nan 0.000 0.461 252 A N 2.053 124.896 122.820 0.037 0.000 2.348 252 A HA 0.297 4.617 4.320 0.000 0.000 0.224 252 A C 1.437 179.004 177.584 -0.028 0.000 1.227 252 A CA 0.975 52.945 52.037 -0.111 0.000 0.885 252 A CB -0.348 18.585 19.000 -0.111 0.000 0.933 252 A HN 1.093 nan 8.150 nan 0.000 0.506 253 T N -5.016 109.627 114.554 0.148 0.000 2.955 253 T HA 0.295 4.645 4.350 0.000 0.000 0.251 253 T C 0.534 175.399 174.700 0.275 0.000 1.002 253 T CA 0.518 62.728 62.100 0.183 0.000 0.970 253 T CB 0.141 69.066 68.868 0.095 0.000 1.091 253 T HN 0.076 nan 8.240 nan 0.000 0.495 254 S N 1.488 117.363 115.700 0.292 0.000 2.596 254 S HA 0.471 4.941 4.470 0.000 0.000 0.318 254 S C -0.690 173.954 174.600 0.072 0.000 1.097 254 S CA -0.675 57.621 58.200 0.161 0.000 1.080 254 S CB 1.181 64.443 63.200 0.103 0.000 0.991 254 S HN 0.428 nan 8.310 nan 0.000 0.471 255 Q N 2.037 121.688 119.800 -0.249 0.000 2.354 255 Q HA 0.297 4.637 4.340 0.000 0.000 0.244 255 Q C -0.399 175.503 176.000 -0.164 0.000 0.969 255 Q CA -0.576 54.927 55.803 -0.501 0.000 0.885 255 Q CB 0.656 29.049 28.738 -0.576 0.000 1.241 255 Q HN 0.541 nan 8.270 nan 0.000 0.461 256 L N 2.152 123.314 121.223 -0.102 0.000 2.499 256 L HA 0.021 4.361 4.340 0.000 0.000 0.273 256 L C -0.100 176.713 176.870 -0.095 0.000 1.195 256 L CA 0.642 55.444 54.840 -0.064 0.000 0.882 256 L CB 0.548 42.578 42.059 -0.048 0.000 1.133 256 L HN 0.727 nan 8.230 nan 0.000 0.483 257 S N 1.812 117.467 115.700 -0.074 0.000 2.579 257 S HA 0.080 4.550 4.470 0.000 0.000 0.275 257 S C 1.384 175.946 174.600 -0.062 0.000 1.345 257 S CA 0.033 58.201 58.200 -0.054 0.000 1.031 257 S CB 0.606 63.789 63.200 -0.029 0.000 0.892 257 S HN 0.840 nan 8.310 nan 0.000 0.529 258 T N -0.110 114.431 114.554 -0.022 0.000 2.915 258 T HA -0.120 4.230 4.350 0.000 0.000 0.269 258 T C 1.722 176.417 174.700 -0.009 0.000 1.071 258 T CA 0.965 63.062 62.100 -0.005 0.000 1.132 258 T CB -0.370 68.523 68.868 0.041 0.000 0.878 258 T HN 0.637 nan 8.240 nan 0.000 0.479 259 R N 2.100 122.595 120.500 -0.008 0.000 2.081 259 R HA 0.191 4.531 4.340 0.000 0.000 0.235 259 R C 2.561 178.843 176.300 -0.030 0.000 1.131 259 R CA 1.619 57.715 56.100 -0.006 0.000 0.960 259 R CB -1.193 29.107 30.300 -0.000 0.000 0.856 259 R HN 0.487 nan 8.270 nan 0.000 0.436 260 A N 0.354 123.133 122.820 -0.067 0.000 1.902 260 A HA -0.073 4.247 4.320 0.000 0.000 0.217 260 A C 2.226 179.692 177.584 -0.197 0.000 1.181 260 A CA 1.452 53.421 52.037 -0.114 0.000 0.623 260 A CB -0.586 18.337 19.000 -0.129 0.000 0.818 260 A HN 0.349 nan 8.150 nan 0.000 0.443 261 L N -0.696 120.371 121.223 -0.261 0.000 2.083 261 L HA -0.211 4.130 4.340 0.000 0.000 0.209 261 L C 2.545 179.380 176.870 -0.058 0.000 1.083 261 L CA 1.603 56.178 54.840 -0.442 0.000 0.752 261 L CB -0.716 41.074 42.059 -0.447 0.000 0.899 261 L HN 0.466 nan 8.230 nan 0.000 0.433 262 E N 0.293 120.540 120.200 0.080 0.000 2.085 262 E HA -0.204 4.146 4.350 0.000 0.000 0.194 262 E C 2.250 178.949 176.600 0.165 0.000 0.994 262 E CA 1.150 57.664 56.400 0.189 0.000 0.801 262 E CB -0.373 29.391 29.700 0.107 0.000 0.743 262 E HN 0.580 nan 8.360 nan 0.000 0.453 263 G N 1.330 110.160 108.800 0.050 0.000 2.442 263 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 263 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 263 G C 1.592 176.510 174.900 0.031 0.000 1.141 263 G CA 0.761 45.880 45.100 0.033 0.000 0.763 263 G HN 0.133 nan 8.290 nan 0.000 0.554 264 I N -0.435 120.097 120.570 -0.063 0.000 2.179 264 I HA -0.143 4.027 4.170 0.000 0.000 0.242 264 I C 2.509 178.637 176.117 0.019 0.000 1.088 264 I CA 1.006 62.240 61.300 -0.111 0.000 1.357 264 I CB -0.368 37.415 38.000 -0.362 0.000 1.051 264 I HN 0.101 nan 8.210 nan 0.000 0.409 265 F N 1.055 121.072 119.950 0.112 0.000 2.091 265 F HA -0.292 4.235 4.527 0.000 0.000 0.299 265 F C 2.721 178.712 175.800 0.318 0.000 1.103 265 F CA 2.043 60.158 58.000 0.192 0.000 1.228 265 F CB -0.317 38.790 39.000 0.178 0.000 0.984 265 F HN 0.117 nan 8.300 nan 0.000 0.477 266 E N 0.298 120.742 120.200 0.407 0.000 2.051 266 E HA -0.226 4.124 4.350 0.000 0.000 0.192 266 E C 2.282 179.043 176.600 0.269 0.000 0.991 266 E CA 1.062 57.639 56.400 0.295 0.000 0.799 266 E CB -0.214 29.589 29.700 0.172 0.000 0.748 266 E HN 0.332 nan 8.360 nan 0.000 0.449 267 A N 0.188 123.126 122.820 0.196 0.000 1.933 267 A HA -0.152 4.168 4.320 0.000 0.000 0.218 267 A C 2.351 180.051 177.584 0.193 0.000 1.175 267 A CA 1.947 54.073 52.037 0.148 0.000 0.628 267 A CB -0.834 18.214 19.000 0.080 0.000 0.814 267 A HN 0.351 nan 8.150 nan 0.000 0.444 268 T N -1.382 113.334 114.554 0.270 0.000 2.821 268 T HA -0.129 4.221 4.350 0.000 0.000 0.267 268 T C 1.881 176.890 174.700 0.516 0.000 1.046 268 T CA 1.268 63.583 62.100 0.358 0.000 1.139 268 T CB -0.442 68.636 68.868 0.350 0.000 0.871 268 T HN 0.664 nan 8.240 nan 0.000 0.454 269 H N 1.416 120.771 119.070 0.475 0.000 2.321 269 H HA 0.042 4.598 4.556 0.000 0.000 0.300 269 H C 2.588 177.972 175.328 0.093 0.000 1.087 269 H CA 1.492 57.601 56.048 0.102 0.000 1.319 269 H CB -0.001 29.683 29.762 -0.130 0.000 1.379 269 H HN 0.204 nan 8.280 nan 0.000 0.501 270 R N -0.001 120.609 120.500 0.184 0.000 2.105 270 R HA -0.143 4.197 4.340 0.000 0.000 0.239 270 R C 2.594 178.908 176.300 0.023 0.000 1.135 270 R CA 1.266 57.426 56.100 0.100 0.000 0.967 270 R CB -0.261 30.106 30.300 0.112 0.000 0.861 270 R HN 0.240 nan 8.270 nan 0.000 0.442 271 L N 0.498 121.749 121.223 0.047 0.000 2.079 271 L HA -0.157 4.183 4.340 0.000 0.000 0.210 271 L C 1.700 178.521 176.870 -0.081 0.000 1.081 271 L CA 1.850 56.696 54.840 0.011 0.000 0.752 271 L CB -0.078 42.018 42.059 0.061 0.000 0.896 271 L HN 0.197 nan 8.230 nan 0.000 0.433 272 I N -2.721 117.737 120.570 -0.185 0.000 3.081 272 I HA -0.117 4.053 4.170 0.000 0.000 0.274 272 I C 0.993 176.709 176.117 -0.668 0.000 1.178 272 I CA 0.616 61.634 61.300 -0.469 0.000 1.460 272 I CB 0.146 37.770 38.000 -0.625 0.000 1.137 272 I HN 0.138 nan 8.210 nan 0.000 0.443 273 Y N 0.567 120.697 120.300 -0.282 0.000 2.500 273 Y HA 0.436 4.986 4.550 0.000 0.000 0.246 273 Y C 1.386 177.194 175.900 -0.152 0.000 1.146 273 Y CA 0.062 57.984 58.100 -0.297 0.000 1.230 273 Y CB 0.527 38.605 38.460 -0.636 0.000 1.214 273 Y HN 0.153 nan 8.280 nan 0.000 0.526 274 G N 1.564 110.362 108.800 -0.004 0.000 2.645 274 G HA2 -0.165 3.795 3.960 0.000 0.000 0.246 274 G HA3 -0.165 3.795 3.960 0.000 0.000 0.246 274 G C 0.083 175.025 174.900 0.071 0.000 1.322 274 G CA -0.615 44.503 45.100 0.030 0.000 0.898 274 G HN 0.617 nan 8.290 nan 0.000 0.573 275 A N -0.173 122.681 122.820 0.058 0.000 2.445 275 A HA 0.560 4.880 4.320 0.000 0.000 0.242 275 A C 0.836 178.460 177.584 0.067 0.000 1.075 275 A CA 1.088 53.161 52.037 0.060 0.000 0.777 275 A CB 0.183 19.205 19.000 0.037 0.000 1.013 275 A HN 0.849 nan 8.150 nan 0.000 0.493 276 K N 0.713 121.148 120.400 0.059 0.000 2.380 276 K HA 0.111 4.431 4.320 0.000 0.000 0.267 276 K C 0.271 176.880 176.600 0.016 0.000 0.990 276 K CA 0.314 56.620 56.287 0.031 0.000 0.946 276 K CB 0.356 32.858 32.500 0.003 0.000 0.937 276 K HN 0.890 nan 8.250 nan 0.000 0.491 277 D N 0.527 120.929 120.400 0.004 0.000 2.384 277 D HA -0.064 4.576 4.640 0.000 0.000 0.244 277 D C 0.256 176.551 176.300 -0.008 0.000 1.251 277 D CA -0.162 53.837 54.000 -0.001 0.000 0.961 277 D CB 0.581 41.377 40.800 -0.005 0.000 1.116 277 D HN 0.559 nan 8.370 nan 0.000 0.484 278 D N -1.420 118.976 120.400 -0.008 0.000 2.317 278 D HA -0.116 4.524 4.640 0.000 0.000 0.211 278 D C 1.751 178.041 176.300 -0.015 0.000 0.966 278 D CA 0.947 54.941 54.000 -0.010 0.000 0.876 278 D CB -0.412 40.384 40.800 -0.006 0.000 0.927 278 D HN 0.333 nan 8.370 nan 0.000 0.519 279 S N 0.137 115.826 115.700 -0.018 0.000 2.441 279 S HA -0.112 4.358 4.470 0.000 0.000 0.242 279 S C 2.202 176.785 174.600 -0.028 0.000 1.018 279 S CA 1.032 59.219 58.200 -0.021 0.000 0.988 279 S CB -1.212 61.975 63.200 -0.022 0.000 0.778 279 S HN 0.689 nan 8.310 nan 0.000 0.498 280 G N 0.354 109.134 108.800 -0.033 0.000 2.184 280 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 280 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 280 G C -0.063 174.803 174.900 -0.058 0.000 0.975 280 G CA 0.382 45.457 45.100 -0.042 0.000 0.642 280 G HN 0.675 nan 8.290 nan 0.000 0.536 281 Q N 0.273 120.040 119.800 -0.055 0.000 2.432 281 Q HA 0.363 4.703 4.340 0.000 0.000 0.264 281 Q C 0.964 176.899 176.000 -0.108 0.000 1.035 281 Q CA -0.016 55.747 55.803 -0.067 0.000 0.908 281 Q CB 0.612 29.326 28.738 -0.039 0.000 1.280 281 Q HN 0.454 nan 8.270 nan 0.000 0.455 282 R N 0.821 121.216 120.500 -0.176 0.000 2.615 282 R HA 0.062 4.402 4.340 0.000 0.000 0.270 282 R C -0.334 175.825 176.300 -0.234 0.000 1.081 282 R CA -0.081 55.802 56.100 -0.362 0.000 1.154 282 R CB 0.317 30.205 30.300 -0.687 0.000 1.063 282 R HN 0.762 nan 8.270 nan 0.000 0.519 283 Y N -1.064 119.199 120.300 -0.062 0.000 4.032 283 Y HA -0.254 4.297 4.550 0.000 0.000 0.230 283 Y C 1.014 176.840 175.900 -0.124 0.000 1.202 283 Y CA -0.284 57.771 58.100 -0.075 0.000 1.878 283 Y CB -1.938 36.494 38.460 -0.047 0.000 1.586 283 Y HN 0.570 nan 8.280 nan 0.000 0.673 284 L N -0.758 120.436 121.223 -0.049 0.000 2.270 284 L HA 0.196 4.536 4.340 0.000 0.000 0.210 284 L C 1.572 178.236 176.870 -0.344 0.000 1.104 284 L CA 0.835 55.597 54.840 -0.130 0.000 0.804 284 L CB 0.004 42.009 42.059 -0.090 0.000 0.937 284 L HN 0.402 nan 8.230 nan 0.000 0.450 285 A N -1.772 120.811 122.820 -0.395 0.000 2.344 285 A HA 0.468 4.788 4.320 0.000 0.000 0.307 285 A C -1.183 176.151 177.584 -0.418 0.000 1.151 285 A CA -0.624 50.897 52.037 -0.860 0.000 0.842 285 A CB 0.444 19.208 19.000 -0.394 0.000 1.350 285 A HN 0.019 nan 8.150 nan 0.000 0.459 286 W N 1.125 122.290 121.300 -0.226 0.000 2.170 286 W HA 0.404 5.064 4.660 0.000 0.000 0.342 286 W C 0.800 177.323 176.519 0.005 0.000 1.294 286 W CA 0.538 57.900 57.345 0.028 0.000 1.246 286 W CB 0.313 29.955 29.460 0.303 0.000 1.156 286 W HN 0.918 nan 8.180 nan 0.000 0.572 287 S N -0.364 115.377 115.700 0.069 0.000 2.794 287 S HA 0.625 5.095 4.470 0.000 0.000 0.299 287 S C 0.827 175.174 174.600 -0.421 0.000 1.179 287 S CA -0.266 57.928 58.200 -0.009 0.000 0.838 287 S CB 1.275 64.565 63.200 0.149 0.000 1.206 287 S HN 0.527 nan 8.310 nan 0.000 0.523 288 G N -0.041 108.692 108.800 -0.111 0.000 2.462 288 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 288 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 288 G C 1.095 175.918 174.900 -0.129 0.000 1.121 288 G CA 1.375 46.439 45.100 -0.060 0.000 0.758 288 G HN 0.909 nan 8.290 nan 0.000 0.559 289 H N -0.138 118.814 119.070 -0.197 0.000 2.548 289 H HA 0.302 4.858 4.556 0.000 0.000 0.265 289 H C 2.504 177.725 175.328 -0.179 0.000 0.969 289 H CA 0.723 56.694 56.048 -0.127 0.000 1.155 289 H CB 0.241 29.955 29.762 -0.081 0.000 1.394 289 H HN 0.223 nan 8.280 nan 0.000 0.570 290 S N -0.340 115.116 115.700 -0.408 0.000 2.370 290 S HA -0.172 4.298 4.470 0.000 0.000 0.226 290 S C 2.265 176.787 174.600 -0.130 0.000 1.033 290 S CA 1.130 59.152 58.200 -0.297 0.000 1.011 290 S CB -0.321 62.670 63.200 -0.347 0.000 0.852 290 S HN 0.651 nan 8.310 nan 0.000 0.457 291 A N 1.323 124.073 122.820 -0.116 0.000 2.021 291 A HA 0.054 4.374 4.320 0.000 0.000 0.216 291 A C 2.057 179.669 177.584 0.046 0.000 1.163 291 A CA 0.537 52.690 52.037 0.192 0.000 0.676 291 A CB -0.261 18.929 19.000 0.318 0.000 0.818 291 A HN 0.397 nan 8.150 nan 0.000 0.453 292 R N -0.391 120.062 120.500 -0.078 0.000 2.073 292 R HA -0.119 4.221 4.340 0.000 0.000 0.234 292 R C 2.207 178.530 176.300 0.038 0.000 1.134 292 R CA 1.612 57.677 56.100 -0.058 0.000 0.952 292 R CB -0.874 29.408 30.300 -0.031 0.000 0.850 292 R HN 0.499 nan 8.270 nan 0.000 0.433 293 V N 0.468 120.356 119.914 -0.044 0.000 2.358 293 V HA -0.064 4.056 4.120 0.000 0.000 0.246 293 V C 2.005 178.163 176.094 0.108 0.000 1.047 293 V CA 2.331 64.696 62.300 0.109 0.000 1.035 293 V CB -0.905 30.889 31.823 -0.048 0.000 0.658 293 V HN 0.391 nan 8.190 nan 0.000 0.452 294 G N -0.278 108.584 108.800 0.102 0.000 2.446 294 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 294 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 294 G C 1.817 176.832 174.900 0.191 0.000 1.168 294 G CA 1.304 46.505 45.100 0.170 0.000 0.771 294 G HN 0.947 nan 8.290 nan 0.000 0.551 295 A N 1.100 123.970 122.820 0.083 0.000 1.933 295 A HA 0.252 4.572 4.320 0.000 0.000 0.218 295 A C 2.822 180.360 177.584 -0.076 0.000 1.175 295 A CA 2.306 54.230 52.037 -0.188 0.000 0.628 295 A CB -0.783 17.872 19.000 -0.574 0.000 0.814 295 A HN 0.815 nan 8.150 nan 0.000 0.444 296 A N -0.016 122.794 122.820 -0.015 0.000 1.877 296 A HA -0.181 4.139 4.320 0.000 0.000 0.216 296 A C 2.238 179.845 177.584 0.038 0.000 1.186 296 A CA 1.653 53.696 52.037 0.011 0.000 0.620 296 A CB -0.488 18.520 19.000 0.013 0.000 0.822 296 A HN 0.557 nan 8.150 nan 0.000 0.443 297 R N -0.255 120.286 120.500 0.068 0.000 2.091 297 R HA -0.124 4.216 4.340 0.000 0.000 0.238 297 R C 1.748 178.083 176.300 0.057 0.000 1.136 297 R CA 1.521 57.659 56.100 0.063 0.000 0.959 297 R CB -0.457 29.887 30.300 0.072 0.000 0.856 297 R HN 0.483 nan 8.270 nan 0.000 0.437 298 D N 0.448 120.894 120.400 0.076 0.000 2.123 298 D HA -0.175 4.465 4.640 0.000 0.000 0.196 298 D C 1.918 178.248 176.300 0.049 0.000 0.992 298 D CA 1.400 55.450 54.000 0.082 0.000 0.833 298 D CB -0.112 40.783 40.800 0.158 0.000 0.954 298 D HN 0.225 nan 8.370 nan 0.000 0.455 299 M N 0.482 120.096 119.600 0.024 0.000 2.086 299 M HA -0.141 4.339 4.480 0.000 0.000 0.261 299 M C 2.336 178.645 176.300 0.016 0.000 1.067 299 M CA 1.391 56.696 55.300 0.009 0.000 1.116 299 M CB -0.148 32.445 32.600 -0.012 0.000 1.348 299 M HN -0.022 nan 8.290 nan 0.000 0.407 300 A N 0.557 123.388 122.820 0.019 0.000 1.865 300 A HA -0.201 4.119 4.320 0.000 0.000 0.217 300 A C 2.119 179.714 177.584 0.018 0.000 1.191 300 A CA 1.804 53.851 52.037 0.017 0.000 0.623 300 A CB -0.723 18.288 19.000 0.018 0.000 0.826 300 A HN 0.446 nan 8.150 nan 0.000 0.444 301 R N -0.698 119.816 120.500 0.024 0.000 2.120 301 R HA -0.045 4.295 4.340 0.000 0.000 0.234 301 R C 2.233 178.546 176.300 0.021 0.000 1.123 301 R CA 1.046 57.160 56.100 0.023 0.000 0.975 301 R CB -0.417 29.900 30.300 0.029 0.000 0.866 301 R HN 0.509 nan 8.270 nan 0.000 0.446 302 A N 0.292 123.126 122.820 0.024 0.000 2.209 302 A HA 0.092 4.412 4.320 0.000 0.000 0.212 302 A C 1.483 179.076 177.584 0.015 0.000 1.158 302 A CA 0.949 52.999 52.037 0.021 0.000 0.742 302 A CB -0.357 18.657 19.000 0.024 0.000 0.790 302 A HN 0.476 nan 8.150 nan 0.000 0.472 303 G N -1.191 107.617 108.800 0.013 0.000 2.160 303 G HA2 -0.205 3.755 3.960 0.000 0.000 0.251 303 G HA3 -0.205 3.755 3.960 0.000 0.000 0.251 303 G C 0.202 175.107 174.900 0.008 0.000 1.008 303 G CA 0.151 45.257 45.100 0.010 0.000 0.724 303 G HN 0.822 nan 8.290 nan 0.000 0.514 304 V N 1.642 121.561 119.914 0.008 0.000 2.617 304 V HA 0.326 4.446 4.120 0.000 0.000 0.304 304 V C 1.598 177.696 176.094 0.007 0.000 1.040 304 V CA 0.469 62.773 62.300 0.005 0.000 1.149 304 V CB 0.903 32.727 31.823 0.001 0.000 0.914 304 V HN 1.189 nan 8.190 nan 0.000 0.487 305 S N 4.862 120.566 115.700 0.005 0.000 2.563 305 S HA 0.166 4.636 4.470 0.000 0.000 0.284 305 S C 1.028 175.635 174.600 0.012 0.000 1.331 305 S CA -0.321 57.884 58.200 0.007 0.000 1.047 305 S CB 0.280 63.483 63.200 0.005 0.000 0.859 305 S HN 0.476 nan 8.310 nan 0.000 0.514 306 I N 2.389 122.967 120.570 0.014 0.000 2.208 306 I HA -0.086 4.085 4.170 0.000 0.000 0.245 306 I C -0.744 175.392 176.117 0.033 0.000 1.097 306 I CA 1.090 62.404 61.300 0.022 0.000 1.363 306 I CB -1.287 36.722 38.000 0.015 0.000 1.051 306 I HN 0.550 nan 8.210 nan 0.000 0.413 307 P HA -0.180 nan 4.420 nan 0.000 0.215 307 P C 1.359 178.669 177.300 0.015 0.000 1.153 307 P CA 1.437 64.550 63.100 0.022 0.000 0.853 307 P CB -0.037 31.670 31.700 0.012 0.000 0.788 308 E N -0.788 119.416 120.200 0.007 0.000 2.106 308 E HA -0.118 4.232 4.350 0.000 0.000 0.192 308 E C 2.042 178.637 176.600 -0.007 0.000 0.984 308 E CA 0.810 57.206 56.400 -0.007 0.000 0.806 308 E CB -0.446 29.247 29.700 -0.011 0.000 0.750 308 E HN 0.279 nan 8.360 nan 0.000 0.458 309 I N 0.613 121.198 120.570 0.024 0.000 2.179 309 I HA -0.302 3.868 4.170 0.000 0.000 0.242 309 I C 2.511 178.704 176.117 0.128 0.000 1.088 309 I CA 1.169 62.507 61.300 0.063 0.000 1.357 309 I CB -0.190 37.859 38.000 0.081 0.000 1.051 309 I HN 0.151 nan 8.210 nan 0.000 0.409 310 M N -0.221 119.473 119.600 0.157 0.000 2.132 310 M HA -0.246 4.234 4.480 0.000 0.000 0.263 310 M C 2.415 178.712 176.300 -0.006 0.000 1.065 310 M CA 1.661 57.092 55.300 0.217 0.000 1.122 310 M CB -0.408 32.303 32.600 0.185 0.000 1.365 310 M HN 0.231 nan 8.290 nan 0.000 0.411 311 Q N 0.324 120.101 119.800 -0.038 0.000 2.096 311 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 311 Q C 1.998 177.887 176.000 -0.185 0.000 0.982 311 Q CA 1.984 57.730 55.803 -0.095 0.000 0.850 311 Q CB -0.083 28.618 28.738 -0.062 0.000 0.901 311 Q HN 0.568 nan 8.270 nan 0.000 0.422 312 A N -0.102 122.600 122.820 -0.197 0.000 1.898 312 A HA -0.054 4.266 4.320 0.000 0.000 0.216 312 A C 2.094 179.390 177.584 -0.478 0.000 1.181 312 A CA 1.522 53.399 52.037 -0.267 0.000 0.620 312 A CB -0.756 18.122 19.000 -0.204 0.000 0.819 312 A HN 0.554 nan 8.150 nan 0.000 0.442 313 G N -2.124 106.183 108.800 -0.821 0.000 3.042 313 G HA2 0.377 4.337 3.960 0.000 0.000 0.212 313 G HA3 0.377 4.337 3.960 0.000 0.000 0.212 313 G C 1.071 175.068 174.900 -1.504 0.000 1.166 313 G CA 0.522 44.628 45.100 -1.658 0.000 0.767 313 G HN 1.619 nan 8.290 nan 0.000 0.546 314 G N -0.625 107.678 108.800 -0.829 0.000 2.221 314 G HA2 -0.245 3.715 3.960 0.000 0.000 0.265 314 G HA3 -0.245 3.715 3.960 0.000 0.000 0.265 314 G C 0.196 174.868 174.900 -0.380 0.000 1.041 314 G CA -0.004 44.801 45.100 -0.491 0.000 0.807 314 G HN 0.277 nan 8.290 nan 0.000 0.502 315 W N -0.437 120.832 121.300 -0.050 0.000 2.449 315 W HA 0.579 5.239 4.660 0.000 0.000 0.331 315 W C 1.270 177.775 176.519 -0.023 0.000 1.119 315 W CA -0.013 57.314 57.345 -0.030 0.000 1.240 315 W CB 0.994 30.433 29.460 -0.036 0.000 1.251 315 W HN 0.334 nan 8.180 nan 0.000 0.576 316 T N -2.496 112.189 114.554 0.218 0.000 2.985 316 T HA 0.044 4.394 4.350 0.000 0.000 0.254 316 T C 0.182 174.942 174.700 0.099 0.000 1.021 316 T CA -0.034 62.135 62.100 0.117 0.000 0.957 316 T CB 0.469 69.383 68.868 0.076 0.000 1.047 316 T HN 0.335 nan 8.240 nan 0.000 0.511 317 N N 1.442 120.210 118.700 0.114 0.000 2.284 317 N HA 0.261 5.002 4.740 0.000 0.000 0.300 317 N C 1.137 176.666 175.510 0.031 0.000 1.047 317 N CA -0.248 52.837 53.050 0.058 0.000 0.821 317 N CB 2.757 41.268 38.487 0.040 0.000 1.337 317 N HN 0.034 nan 8.380 nan 0.000 0.482 318 V N 1.080 121.000 119.914 0.009 0.000 2.970 318 V HA 0.002 4.122 4.120 0.000 0.000 0.260 318 V C 1.225 177.285 176.094 -0.056 0.000 1.100 318 V CA 0.973 63.264 62.300 -0.016 0.000 1.122 318 V CB -0.604 31.216 31.823 -0.004 0.000 0.721 318 V HN 0.512 nan 8.190 nan 0.000 0.483 319 N N 0.804 119.471 118.700 -0.056 0.000 2.381 319 N HA -0.009 4.731 4.740 0.000 0.000 0.182 319 N C 1.456 176.899 175.510 -0.111 0.000 1.025 319 N CA 1.379 54.389 53.050 -0.067 0.000 0.888 319 N CB -0.434 38.024 38.487 -0.048 0.000 0.965 319 N HN 0.573 nan 8.380 nan 0.000 0.438 320 I N 0.284 120.749 120.570 -0.176 0.000 2.439 320 I HA -0.097 4.073 4.170 0.000 0.000 0.251 320 I C 1.586 177.511 176.117 -0.321 0.000 1.139 320 I CA 0.588 61.717 61.300 -0.286 0.000 1.438 320 I CB -0.064 37.634 38.000 -0.503 0.000 1.085 320 I HN -0.161 nan 8.210 nan 0.000 0.427 321 V N 0.580 120.295 119.914 -0.331 0.000 2.332 321 V HA -0.320 3.800 4.120 0.000 0.000 0.248 321 V C 2.561 178.595 176.094 -0.099 0.000 1.055 321 V CA 1.764 63.912 62.300 -0.253 0.000 1.038 321 V CB -0.792 30.940 31.823 -0.152 0.000 0.651 321 V HN 0.372 nan 8.190 nan 0.000 0.450 322 M N 0.320 119.870 119.600 -0.083 0.000 2.175 322 M HA -0.128 4.352 4.480 0.000 0.000 0.264 322 M C 2.173 178.442 176.300 -0.052 0.000 1.063 322 M CA 1.492 56.761 55.300 -0.053 0.000 1.119 322 M CB -1.877 30.693 32.600 -0.050 0.000 1.377 322 M HN 0.547 nan 8.290 nan 0.000 0.415 323 N N 0.477 119.132 118.700 -0.076 0.000 2.104 323 N HA -0.225 4.515 4.740 0.000 0.000 0.190 323 N C 1.705 177.138 175.510 -0.130 0.000 1.024 323 N CA 1.691 54.670 53.050 -0.118 0.000 0.853 323 N CB -0.248 38.140 38.487 -0.166 0.000 1.008 323 N HN 0.350 nan 8.380 nan 0.000 0.424 324 Y N 1.072 121.274 120.300 -0.164 0.000 2.263 324 Y HA 0.039 4.589 4.550 0.000 0.000 0.292 324 Y C 2.117 177.970 175.900 -0.078 0.000 1.130 324 Y CA 1.195 59.224 58.100 -0.119 0.000 1.179 324 Y CB -0.039 38.314 38.460 -0.179 0.000 0.998 324 Y HN 0.178 nan 8.280 nan 0.000 0.532 325 I N -0.959 119.652 120.570 0.067 0.000 3.928 325 I HA 0.168 4.338 4.170 0.000 0.000 0.335 325 I C 1.794 177.913 176.117 0.004 0.000 1.325 325 I CA -0.027 61.295 61.300 0.036 0.000 1.107 325 I CB -0.113 37.903 38.000 0.027 0.000 1.014 325 I HN 0.005 nan 8.210 nan 0.000 0.400 326 R N 0.581 121.070 120.500 -0.018 0.000 2.200 326 R HA -0.032 4.308 4.340 0.000 0.000 0.234 326 R C 0.508 176.793 176.300 -0.024 0.000 1.127 326 R CA 1.408 57.490 56.100 -0.030 0.000 0.989 326 R CB -0.684 29.587 30.300 -0.049 0.000 0.869 326 R HN 0.353 nan 8.270 nan 0.000 0.459 327 N N 0.793 119.480 118.700 -0.021 0.000 2.328 327 N HA 0.181 4.921 4.740 0.000 0.000 0.247 327 N C -0.500 175.008 175.510 -0.002 0.000 1.165 327 N CA -0.208 52.832 53.050 -0.017 0.000 0.873 327 N CB 0.519 38.989 38.487 -0.028 0.000 1.125 327 N HN 0.145 nan 8.380 nan 0.000 0.513 328 L N 1.142 122.367 121.223 0.004 0.000 2.593 328 L HA -0.088 4.252 4.340 0.000 0.000 0.287 328 L C 0.797 177.672 176.870 0.009 0.000 1.243 328 L CA 0.199 55.046 54.840 0.012 0.000 0.890 328 L CB 0.173 42.239 42.059 0.012 0.000 1.134 328 L HN 0.085 nan 8.230 nan 0.000 0.502 329 D N 1.625 122.033 120.400 0.014 0.000 2.472 329 D HA -0.069 4.572 4.640 0.000 0.000 0.248 329 D C 1.004 177.308 176.300 0.008 0.000 1.174 329 D CA 0.480 54.487 54.000 0.011 0.000 0.883 329 D CB 1.123 41.932 40.800 0.016 0.000 1.149 329 D HN 0.488 nan 8.370 nan 0.000 0.488 330 S N 3.080 118.783 115.700 0.004 0.000 2.371 330 S HA -0.163 4.307 4.470 0.000 0.000 0.224 330 S C 1.660 176.263 174.600 0.004 0.000 1.029 330 S CA 1.098 59.300 58.200 0.003 0.000 0.978 330 S CB -0.196 63.004 63.200 -0.000 0.000 0.833 330 S HN 0.660 nan 8.310 nan 0.000 0.466 331 E N -0.352 119.850 120.200 0.004 0.000 2.160 331 E HA -0.107 4.243 4.350 0.000 0.000 0.195 331 E C 0.825 177.429 176.600 0.007 0.000 0.991 331 E CA 1.393 57.796 56.400 0.005 0.000 0.810 331 E CB -0.033 29.670 29.700 0.005 0.000 0.742 331 E HN 0.441 nan 8.360 nan 0.000 0.466 332 T N 0.040 114.599 114.554 0.009 0.000 3.145 332 T HA 0.219 4.569 4.350 0.000 0.000 0.255 332 T C 0.170 174.876 174.700 0.010 0.000 1.039 332 T CA 0.210 62.316 62.100 0.010 0.000 0.928 332 T CB 0.770 69.646 68.868 0.013 0.000 1.029 332 T HN 0.198 nan 8.240 nan 0.000 0.554 333 G N 0.156 108.960 108.800 0.008 0.000 2.563 333 G HA2 0.530 4.490 3.960 0.000 0.000 0.283 333 G HA3 0.530 4.490 3.960 0.000 0.000 0.283 333 G C 1.271 176.174 174.900 0.005 0.000 1.309 333 G CA -0.062 45.042 45.100 0.007 0.000 1.022 333 G HN 0.202 nan 8.290 nan 0.000 0.501 334 A N -0.413 122.410 122.820 0.005 0.000 1.883 334 A HA -0.098 4.223 4.320 0.000 0.000 0.217 334 A C 2.441 180.027 177.584 0.003 0.000 1.186 334 A CA 2.149 54.188 52.037 0.004 0.000 0.624 334 A CB -0.412 18.590 19.000 0.003 0.000 0.822 334 A HN 0.468 nan 8.150 nan 0.000 0.444 335 M N -0.615 118.986 119.600 0.002 0.000 2.132 335 M HA -0.066 4.414 4.480 0.000 0.000 0.263 335 M C 2.256 178.557 176.300 0.001 0.000 1.065 335 M CA 1.143 56.444 55.300 0.001 0.000 1.122 335 M CB -1.450 31.150 32.600 -0.000 0.000 1.365 335 M HN 0.228 nan 8.290 nan 0.000 0.411 336 V N 0.357 120.272 119.914 0.002 0.000 2.287 336 V HA -0.280 3.840 4.120 0.000 0.000 0.248 336 V C 2.546 178.642 176.094 0.003 0.000 1.053 336 V CA 1.711 64.013 62.300 0.002 0.000 1.027 336 V CB -0.644 31.180 31.823 0.003 0.000 0.646 336 V HN 0.443 nan 8.190 nan 0.000 0.447 337 R N -0.828 119.674 120.500 0.004 0.000 2.081 337 R HA -0.150 4.190 4.340 0.000 0.000 0.235 337 R C 2.218 178.519 176.300 0.003 0.000 1.131 337 R CA 1.268 57.370 56.100 0.004 0.000 0.960 337 R CB -0.535 29.768 30.300 0.005 0.000 0.856 337 R HN 0.299 nan 8.270 nan 0.000 0.436 338 L N 0.820 122.044 121.223 0.003 0.000 2.012 338 L HA -0.169 4.171 4.340 0.000 0.000 0.210 338 L C 2.245 179.116 176.870 0.002 0.000 1.073 338 L CA 1.635 56.476 54.840 0.002 0.000 0.748 338 L CB -0.681 41.379 42.059 0.001 0.000 0.891 338 L HN 0.167 nan 8.230 nan 0.000 0.431 339 L N -1.181 120.043 121.223 0.001 0.000 2.141 339 L HA -0.185 4.155 4.340 0.000 0.000 0.209 339 L C 2.147 179.017 176.870 0.001 0.000 1.094 339 L CA 1.015 55.856 54.840 0.001 0.000 0.763 339 L CB -0.340 41.719 42.059 0.001 0.000 0.908 339 L HN 0.328 nan 8.230 nan 0.000 0.437 340 E N -0.687 119.514 120.200 0.002 0.000 2.481 340 E HA -0.083 4.267 4.350 0.000 0.000 0.195 340 E C 0.370 176.971 176.600 0.002 0.000 1.047 340 E CA -0.198 56.203 56.400 0.002 0.000 0.867 340 E CB 0.041 29.743 29.700 0.003 0.000 0.858 340 E HN 0.339 nan 8.360 nan 0.000 0.513 341 D N 0.000 120.401 120.400 0.002 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 0.002 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