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 3c28_1_A DATA FIRST_RESID 20 DATA SEQUENCE SDEVRKNLMD MFRDRQAFSE HTWKMLLSVC RSWAAWCKLN NRKWFPAEPE DATA SEQUENCE DVRDYLLYLQ ARGLAVKTIQ QHLGQLNMLH RRSGLPRPSD SNAVSLVMRR DATA SEQUENCE IRKENVDAGE RAKQALAFER TDFDQVRSLM ENSDRCQDIR NLAFLGIAYN DATA SEQUENCE TLLRIAEIAR IRVKDIXXXX XXXMLIHXXX XXXXXXXXXX XXALSLGVTK DATA SEQUENCE LVERWISVSG VADDPNNYLF CRVRKNGVAA PSATSQLSTR ALEGIFEATH DATA SEQUENCE RLIYGAKDDX 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 0.000 174.621 174.600 0.036 0.000 1.055 20 S CA 0.000 58.213 58.200 0.022 0.000 1.107 20 S CB 0.000 63.213 63.200 0.021 0.000 0.593 21 D N 2.585 123.002 120.400 0.029 0.000 2.149 21 D HA -0.026 4.614 4.640 0.001 0.000 0.201 21 D C 2.044 178.367 176.300 0.038 0.000 0.972 21 D CA 1.513 55.533 54.000 0.034 0.000 0.835 21 D CB -0.208 40.608 40.800 0.026 0.000 0.966 21 D HN 0.828 nan 8.370 nan 0.000 0.476 22 E N 0.948 121.167 120.200 0.031 0.000 2.204 22 E HA -0.123 4.228 4.350 0.001 0.000 0.194 22 E C 2.144 178.771 176.600 0.044 0.000 0.989 22 E CA 1.046 57.465 56.400 0.033 0.000 0.824 22 E CB -0.342 29.371 29.700 0.022 0.000 0.756 22 E HN 0.323 nan 8.360 nan 0.000 0.477 23 V N -0.255 119.689 119.914 0.051 0.000 2.591 23 V HA -0.037 4.083 4.120 0.001 0.000 0.249 23 V C 2.509 178.664 176.094 0.103 0.000 1.053 23 V CA 1.407 63.755 62.300 0.080 0.000 1.068 23 V CB -0.573 31.309 31.823 0.098 0.000 0.689 23 V HN 0.104 nan 8.190 nan 0.000 0.462 24 R N 0.865 121.418 120.500 0.089 0.000 2.073 24 R HA -0.199 4.142 4.340 0.001 0.000 0.234 24 R C 2.486 178.846 176.300 0.100 0.000 1.134 24 R CA 2.251 58.408 56.100 0.096 0.000 0.952 24 R CB -0.362 29.981 30.300 0.072 0.000 0.850 24 R HN 0.669 nan 8.270 nan 0.000 0.433 25 K N 0.456 120.902 120.400 0.078 0.000 2.009 25 K HA -0.163 4.158 4.320 0.001 0.000 0.210 25 K C 1.797 178.448 176.600 0.085 0.000 1.049 25 K CA 2.054 58.386 56.287 0.075 0.000 0.929 25 K CB -0.186 32.348 32.500 0.055 0.000 0.714 25 K HN 0.164 nan 8.250 nan 0.000 0.440 26 N N 0.685 119.432 118.700 0.078 0.000 2.104 26 N HA -0.159 4.582 4.740 0.001 0.000 0.190 26 N C 1.840 177.399 175.510 0.080 0.000 1.024 26 N CA 1.522 54.617 53.050 0.074 0.000 0.853 26 N CB -0.208 38.317 38.487 0.064 0.000 1.008 26 N HN 0.249 nan 8.380 nan 0.000 0.424 27 L N 0.470 121.757 121.223 0.107 0.000 2.093 27 L HA -0.063 4.278 4.340 0.001 0.000 0.208 27 L C 2.400 179.416 176.870 0.243 0.000 1.085 27 L CA 0.790 55.704 54.840 0.124 0.000 0.755 27 L CB -0.279 41.913 42.059 0.222 0.000 0.904 27 L HN 0.146 nan 8.230 nan 0.000 0.435 28 M N -0.642 119.109 119.600 0.252 0.000 2.132 28 M HA -0.204 4.277 4.480 0.001 0.000 0.263 28 M C 1.772 178.185 176.300 0.189 0.000 1.065 28 M CA 1.465 56.922 55.300 0.262 0.000 1.122 28 M CB -0.442 32.252 32.600 0.156 0.000 1.365 28 M HN 0.177 nan 8.290 nan 0.000 0.411 29 D N 0.404 120.878 120.400 0.124 0.000 2.116 29 D HA -0.180 4.460 4.640 0.001 0.000 0.193 29 D C 1.948 178.306 176.300 0.098 0.000 0.998 29 D CA 1.437 55.494 54.000 0.095 0.000 0.836 29 D CB -0.228 40.617 40.800 0.075 0.000 0.951 29 D HN 0.370 nan 8.370 nan 0.000 0.449 30 M N -0.624 119.012 119.600 0.060 0.000 2.080 30 M HA -0.165 4.316 4.480 0.001 0.000 0.260 30 M C 2.092 178.397 176.300 0.009 0.000 1.068 30 M CA 1.312 56.633 55.300 0.036 0.000 1.109 30 M CB -0.295 32.221 32.600 -0.141 0.000 1.342 30 M HN -0.014 nan 8.290 nan 0.000 0.405 31 F N -0.375 119.649 119.950 0.123 0.000 2.206 31 F HA -0.108 4.420 4.527 0.001 0.000 0.298 31 F C 2.612 178.424 175.800 0.019 0.000 1.090 31 F CA 1.282 59.295 58.000 0.022 0.000 1.323 31 F CB -0.745 38.243 39.000 -0.019 0.000 1.028 31 F HN 0.111 nan 8.300 nan 0.000 0.492 32 R N 0.447 121.069 120.500 0.204 0.000 2.073 32 R HA -0.142 4.199 4.340 0.001 0.000 0.234 32 R C 0.380 176.736 176.300 0.093 0.000 1.134 32 R CA 1.933 58.107 56.100 0.122 0.000 0.952 32 R CB -0.318 30.040 30.300 0.098 0.000 0.850 32 R HN 0.082 nan 8.270 nan 0.000 0.433 33 D N 0.581 121.041 120.400 0.099 0.000 2.722 33 D HA 0.021 4.662 4.640 0.001 0.000 0.239 33 D C 0.982 177.362 176.300 0.133 0.000 1.249 33 D CA -0.051 53.995 54.000 0.076 0.000 0.830 33 D CB 0.352 41.173 40.800 0.036 0.000 1.025 33 D HN 0.400 nan 8.370 nan 0.000 0.486 34 R N 0.098 120.709 120.500 0.184 0.000 2.105 34 R HA -0.167 4.174 4.340 0.001 0.000 0.239 34 R C 1.271 177.810 176.300 0.399 0.000 1.135 34 R CA 0.951 57.264 56.100 0.356 0.000 0.967 34 R CB -0.479 29.805 30.300 -0.026 0.000 0.861 34 R HN 0.139 nan 8.270 nan 0.000 0.442 35 Q N 0.611 120.517 119.800 0.177 0.000 2.576 35 Q HA -0.005 4.335 4.340 0.001 0.000 0.218 35 Q C 1.903 177.920 176.000 0.027 0.000 0.983 35 Q CA 0.951 56.829 55.803 0.126 0.000 0.920 35 Q CB 0.002 28.776 28.738 0.059 0.000 0.973 35 Q HN 0.566 nan 8.270 nan 0.000 0.528 36 A N -0.105 122.656 122.820 -0.099 0.000 2.121 36 A HA -0.043 4.278 4.320 0.001 0.000 0.218 36 A C 0.091 177.239 177.584 -0.726 0.000 1.154 36 A CA 0.833 52.585 52.037 -0.474 0.000 0.679 36 A CB 0.126 18.681 19.000 -0.742 0.000 0.795 36 A HN 0.233 nan 8.150 nan 0.000 0.458 37 F N -1.490 118.524 119.950 0.107 0.000 2.551 37 F HA 0.488 5.016 4.527 0.001 0.000 0.316 37 F C 0.642 176.509 175.800 0.112 0.000 1.089 37 F CA -1.038 56.944 58.000 -0.030 0.000 0.915 37 F CB 1.370 40.120 39.000 -0.416 0.000 1.186 37 F HN -0.221 nan 8.300 nan 0.000 0.456 38 S N 1.535 117.376 115.700 0.234 0.000 2.566 38 S HA -0.015 4.456 4.470 0.001 0.000 0.280 38 S C 1.211 175.997 174.600 0.310 0.000 1.343 38 S CA -0.389 57.939 58.200 0.215 0.000 1.036 38 S CB 0.540 63.838 63.200 0.164 0.000 0.866 38 S HN 0.581 nan 8.310 nan 0.000 0.526 39 E N 1.503 121.852 120.200 0.247 0.000 2.153 39 E HA -0.154 4.197 4.350 0.001 0.000 0.194 39 E C 1.668 178.387 176.600 0.198 0.000 0.988 39 E CA 1.359 57.913 56.400 0.256 0.000 0.811 39 E CB -0.305 29.431 29.700 0.061 0.000 0.746 39 E HN 0.723 nan 8.360 nan 0.000 0.466 40 H N -0.065 119.092 119.070 0.145 0.000 2.353 40 H HA -0.066 4.491 4.556 0.001 0.000 0.300 40 H C 2.127 177.487 175.328 0.054 0.000 1.090 40 H CA 1.746 57.846 56.048 0.086 0.000 1.327 40 H CB 0.179 29.974 29.762 0.055 0.000 1.383 40 H HN 0.082 nan 8.280 nan 0.000 0.508 41 T N -0.220 114.419 114.554 0.141 0.000 2.684 41 T HA -0.227 4.123 4.350 0.001 0.000 0.267 41 T C 1.514 176.151 174.700 -0.105 0.000 1.036 41 T CA 1.521 63.586 62.100 -0.058 0.000 1.148 41 T CB -0.530 68.225 68.868 -0.188 0.000 0.863 41 T HN 0.473 nan 8.240 nan 0.000 0.436 42 W N 1.786 123.106 121.300 0.033 0.000 2.335 42 W HA -0.081 4.580 4.660 0.001 0.000 0.311 42 W C 2.494 179.021 176.519 0.014 0.000 1.213 42 W CA 0.445 57.797 57.345 0.011 0.000 1.274 42 W CB -0.132 29.353 29.460 0.042 0.000 1.148 42 W HN 0.032 nan 8.180 nan 0.000 0.498 43 K N -0.421 120.142 120.400 0.272 0.000 2.032 43 K HA -0.185 4.135 4.320 0.001 0.000 0.209 43 K C 1.786 178.449 176.600 0.104 0.000 1.048 43 K CA 1.422 57.811 56.287 0.171 0.000 0.927 43 K CB -1.124 31.473 32.500 0.161 0.000 0.712 43 K HN 0.172 nan 8.250 nan 0.000 0.441 44 M N 0.560 120.200 119.600 0.066 0.000 2.065 44 M HA -0.121 4.360 4.480 0.001 0.000 0.259 44 M C 2.298 178.577 176.300 -0.035 0.000 1.069 44 M CA 1.097 56.393 55.300 -0.007 0.000 1.110 44 M CB -1.253 31.323 32.600 -0.040 0.000 1.328 44 M HN 0.096 nan 8.290 nan 0.000 0.405 45 L N 0.629 121.825 121.223 -0.046 0.000 2.021 45 L HA -0.208 4.132 4.340 0.001 0.000 0.215 45 L C 2.233 179.129 176.870 0.042 0.000 1.074 45 L CA 1.867 56.680 54.840 -0.045 0.000 0.760 45 L CB -0.938 41.059 42.059 -0.102 0.000 0.889 45 L HN 0.266 nan 8.230 nan 0.000 0.433 46 L N -1.335 119.950 121.223 0.103 0.000 2.017 46 L HA -0.214 4.126 4.340 0.001 0.000 0.208 46 L C 2.722 179.629 176.870 0.061 0.000 1.073 46 L CA 1.594 56.496 54.840 0.104 0.000 0.745 46 L CB -0.842 41.293 42.059 0.127 0.000 0.894 46 L HN 0.410 nan 8.230 nan 0.000 0.432 47 S N -0.389 115.340 115.700 0.049 0.000 2.370 47 S HA -0.162 4.308 4.470 0.001 0.000 0.226 47 S C 1.941 176.567 174.600 0.044 0.000 1.033 47 S CA 1.452 59.677 58.200 0.041 0.000 1.011 47 S CB -0.143 63.074 63.200 0.029 0.000 0.852 47 S HN 0.195 nan 8.310 nan 0.000 0.457 48 V N 0.820 120.726 119.914 -0.014 0.000 2.427 48 V HA -0.173 3.947 4.120 0.001 0.000 0.248 48 V C 2.622 178.806 176.094 0.151 0.000 1.051 48 V CA 1.719 64.018 62.300 -0.003 0.000 1.048 48 V CB -0.957 30.776 31.823 -0.149 0.000 0.666 48 V HN 0.661 nan 8.190 nan 0.000 0.456 49 C N -0.448 118.922 119.300 0.117 0.000 2.429 49 C HA -0.117 4.344 4.460 0.001 0.000 0.277 49 C C 2.902 177.900 174.990 0.014 0.000 1.262 49 C CA 0.796 59.901 59.018 0.147 0.000 1.733 49 C CB -1.089 26.714 27.740 0.106 0.000 2.010 49 C HN 0.496 nan 8.230 nan 0.000 0.483 50 R N 0.697 121.191 120.500 -0.010 0.000 2.080 50 R HA -0.168 4.172 4.340 0.001 0.000 0.236 50 R C 2.554 178.864 176.300 0.017 0.000 1.137 50 R CA 1.892 57.959 56.100 -0.054 0.000 0.943 50 R CB -0.783 29.510 30.300 -0.010 0.000 0.846 50 R HN 0.568 nan 8.270 nan 0.000 0.431 51 S N 0.636 116.424 115.700 0.147 0.000 2.365 51 S HA -0.214 4.257 4.470 0.001 0.000 0.225 51 S C 1.688 176.457 174.600 0.281 0.000 1.039 51 S CA 1.529 59.893 58.200 0.274 0.000 1.033 51 S CB -0.425 63.042 63.200 0.446 0.000 0.887 51 S HN 0.655 nan 8.310 nan 0.000 0.447 52 W N 1.920 123.218 121.300 -0.003 0.000 2.402 52 W HA 0.010 4.670 4.660 0.001 0.000 0.286 52 W C 2.139 178.609 176.519 -0.082 0.000 1.221 52 W CA 1.078 58.238 57.345 -0.308 0.000 1.257 52 W CB -0.744 28.465 29.460 -0.417 0.000 1.120 52 W HN 0.468 nan 8.180 nan 0.000 0.551 53 A N 1.578 124.189 122.820 -0.348 0.000 1.873 53 A HA -0.023 4.297 4.320 0.001 0.000 0.215 53 A C 2.257 179.638 177.584 -0.338 0.000 1.186 53 A CA 2.515 54.210 52.037 -0.571 0.000 0.616 53 A CB -1.338 17.138 19.000 -0.874 0.000 0.823 53 A HN 0.323 nan 8.150 nan 0.000 0.442 54 A N -1.267 121.445 122.820 -0.179 0.000 1.892 54 A HA -0.241 4.080 4.320 0.001 0.000 0.218 54 A C 2.030 179.570 177.584 -0.072 0.000 1.188 54 A CA 1.754 53.737 52.037 -0.089 0.000 0.631 54 A CB -1.097 17.906 19.000 0.006 0.000 0.822 54 A HN 0.868 nan 8.150 nan 0.000 0.447 55 W N 0.085 121.252 121.300 -0.221 0.000 2.338 55 W HA -0.241 4.420 4.660 0.001 0.000 0.304 55 W C 2.387 178.716 176.519 -0.317 0.000 1.212 55 W CA 1.924 59.108 57.345 -0.269 0.000 1.264 55 W CB -0.634 28.689 29.460 -0.228 0.000 1.142 55 W HN 0.378 nan 8.180 nan 0.000 0.512 56 C N 0.392 119.553 119.300 -0.233 0.000 2.413 56 C HA -0.187 4.274 4.460 0.001 0.000 0.277 56 C C 2.732 177.513 174.990 -0.348 0.000 1.265 56 C CA 1.670 60.462 59.018 -0.376 0.000 1.752 56 C CB -1.362 26.113 27.740 -0.442 0.000 1.998 56 C HN 0.442 nan 8.230 nan 0.000 0.489 57 K N 0.364 120.603 120.400 -0.269 0.000 2.001 57 K HA -0.140 4.180 4.320 0.001 0.000 0.208 57 K C 2.006 178.464 176.600 -0.236 0.000 1.048 57 K CA 1.177 57.344 56.287 -0.200 0.000 0.932 57 K CB -0.436 31.973 32.500 -0.152 0.000 0.715 57 K HN 0.265 nan 8.250 nan 0.000 0.437 58 L N 2.132 123.190 121.223 -0.275 0.000 2.051 58 L HA -0.215 4.126 4.340 0.001 0.000 0.214 58 L C 1.146 177.794 176.870 -0.370 0.000 1.076 58 L CA 1.881 56.548 54.840 -0.288 0.000 0.758 58 L CB -0.447 41.430 42.059 -0.302 0.000 0.890 58 L HN 0.318 nan 8.230 nan 0.000 0.433 59 N N 0.121 118.478 118.700 -0.572 0.000 2.235 59 N HA 0.047 4.788 4.740 0.001 0.000 0.209 59 N C -0.422 174.855 175.510 -0.389 0.000 1.122 59 N CA 0.338 53.030 53.050 -0.597 0.000 0.845 59 N CB 0.039 37.839 38.487 -1.145 0.000 1.004 59 N HN 0.427 nan 8.380 nan 0.000 0.499 60 N N 1.691 120.220 118.700 -0.284 0.000 2.756 60 N HA -0.144 4.596 4.740 0.001 0.000 0.248 60 N C -0.919 174.509 175.510 -0.137 0.000 1.062 60 N CA 0.751 53.699 53.050 -0.169 0.000 0.696 60 N CB -0.639 37.775 38.487 -0.122 0.000 0.946 60 N HN 0.347 nan 8.380 nan 0.000 0.548 61 R N 0.668 121.074 120.500 -0.156 0.000 2.807 61 R HA 0.433 4.773 4.340 0.001 0.000 0.276 61 R C 0.301 176.590 176.300 -0.019 0.000 0.979 61 R CA -0.716 55.343 56.100 -0.068 0.000 0.928 61 R CB 1.462 31.735 30.300 -0.045 0.000 1.191 61 R HN 0.048 nan 8.270 nan 0.000 0.471 62 K N 2.222 122.653 120.400 0.051 0.000 2.276 62 K HA 0.122 4.443 4.320 0.001 0.000 0.285 62 K C 0.972 177.678 176.600 0.177 0.000 1.062 62 K CA -0.293 56.054 56.287 0.100 0.000 0.918 62 K CB 1.064 33.605 32.500 0.069 0.000 1.055 62 K HN 0.684 nan 8.250 nan 0.000 0.477 63 W N 4.579 125.906 121.300 0.045 0.000 2.800 63 W HA 0.083 4.744 4.660 0.001 0.000 0.249 63 W C -0.750 176.149 176.519 0.633 0.000 1.294 63 W CA 0.080 57.509 57.345 0.140 0.000 1.402 63 W CB -0.021 29.353 29.460 -0.144 0.000 1.126 63 W HN 0.320 nan 8.180 nan 0.000 0.652 64 F N 2.940 122.638 119.950 -0.419 0.000 2.630 64 F HA 0.464 4.991 4.527 0.001 0.000 0.325 64 F C -2.540 173.099 175.800 -0.269 0.000 1.184 64 F CA -2.647 55.038 58.000 -0.525 0.000 1.011 64 F CB 0.719 38.952 39.000 -1.278 0.000 1.268 64 F HN -0.353 nan 8.300 nan 0.000 0.480 65 P HA 0.416 nan 4.420 nan 0.000 0.276 65 P C -1.006 176.316 177.300 0.037 0.000 1.230 65 P CA -0.409 62.388 63.100 -0.505 0.000 0.776 65 P CB 0.937 32.399 31.700 -0.396 0.000 0.888 66 A N 2.926 125.949 122.820 0.339 0.000 2.515 66 A HA 0.049 4.370 4.320 0.001 0.000 0.263 66 A C 0.318 177.964 177.584 0.104 0.000 1.096 66 A CA -0.014 52.214 52.037 0.317 0.000 0.769 66 A CB -0.575 18.443 19.000 0.031 0.000 1.040 66 A HN 0.574 nan 8.150 nan 0.000 0.505 67 E N 3.629 123.934 120.200 0.175 0.000 2.331 67 E HA 0.181 4.531 4.350 0.001 0.000 0.272 67 E C -1.596 175.058 176.600 0.091 0.000 1.036 67 E CA -1.760 54.697 56.400 0.094 0.000 0.864 67 E CB 0.803 30.567 29.700 0.107 0.000 1.035 67 E HN 0.429 nan 8.360 nan 0.000 0.408 68 P HA -0.232 nan 4.420 nan 0.000 0.215 68 P C 0.818 178.159 177.300 0.069 0.000 1.157 68 P CA 1.236 64.346 63.100 0.017 0.000 0.874 68 P CB 0.276 31.975 31.700 -0.001 0.000 0.790 69 E N -0.501 119.755 120.200 0.093 0.000 2.153 69 E HA -0.167 4.183 4.350 0.001 0.000 0.194 69 E C 1.499 178.218 176.600 0.199 0.000 0.988 69 E CA 1.073 57.545 56.400 0.121 0.000 0.811 69 E CB -0.683 29.082 29.700 0.108 0.000 0.746 69 E HN 0.409 nan 8.360 nan 0.000 0.466 70 D N 0.133 120.694 120.400 0.269 0.000 2.137 70 D HA -0.068 4.572 4.640 0.001 0.000 0.202 70 D C 2.173 178.748 176.300 0.459 0.000 0.970 70 D CA 0.506 54.776 54.000 0.450 0.000 0.837 70 D CB -0.114 41.006 40.800 0.532 0.000 0.981 70 D HN 0.019 nan 8.370 nan 0.000 0.475 71 V N 1.644 121.747 119.914 0.315 0.000 2.407 71 V HA -0.240 3.881 4.120 0.001 0.000 0.248 71 V C 2.608 178.765 176.094 0.104 0.000 1.055 71 V CA 1.672 64.040 62.300 0.114 0.000 1.049 71 V CB -0.535 31.221 31.823 -0.113 0.000 0.662 71 V HN 0.142 nan 8.190 nan 0.000 0.455 72 R N 0.405 120.960 120.500 0.091 0.000 2.070 72 R HA -0.201 4.139 4.340 0.001 0.000 0.233 72 R C 2.023 178.365 176.300 0.069 0.000 1.137 72 R CA 2.281 58.418 56.100 0.061 0.000 0.945 72 R CB -0.501 29.836 30.300 0.062 0.000 0.845 72 R HN 0.452 nan 8.270 nan 0.000 0.430 73 D N -0.360 120.123 120.400 0.138 0.000 2.149 73 D HA -0.198 4.443 4.640 0.001 0.000 0.198 73 D C 1.613 177.917 176.300 0.006 0.000 0.990 73 D CA 1.150 55.261 54.000 0.185 0.000 0.839 73 D CB -0.386 40.657 40.800 0.406 0.000 0.948 73 D HN 0.359 nan 8.370 nan 0.000 0.460 74 Y N 1.222 121.258 120.300 -0.439 0.000 2.242 74 Y HA -0.082 4.469 4.550 0.001 0.000 0.291 74 Y C 2.072 177.790 175.900 -0.303 0.000 1.137 74 Y CA 1.071 58.643 58.100 -0.881 0.000 1.181 74 Y CB -0.312 37.711 38.460 -0.728 0.000 0.989 74 Y HN -0.090 nan 8.280 nan 0.000 0.527 75 L N -0.602 120.491 121.223 -0.218 0.000 2.093 75 L HA -0.219 4.122 4.340 0.001 0.000 0.208 75 L C 2.404 179.158 176.870 -0.194 0.000 1.085 75 L CA 1.074 55.772 54.840 -0.237 0.000 0.755 75 L CB -0.597 41.404 42.059 -0.097 0.000 0.904 75 L HN 0.274 nan 8.230 nan 0.000 0.435 76 L N -1.260 119.907 121.223 -0.092 0.000 2.046 76 L HA -0.268 4.072 4.340 0.001 0.000 0.208 76 L C 2.676 179.520 176.870 -0.044 0.000 1.077 76 L CA 1.460 56.275 54.840 -0.042 0.000 0.747 76 L CB -0.744 41.332 42.059 0.029 0.000 0.896 76 L HN 0.252 nan 8.230 nan 0.000 0.432 77 Y N 0.905 121.108 120.300 -0.163 0.000 2.128 77 Y HA -0.270 4.281 4.550 0.001 0.000 0.284 77 Y C 2.333 178.097 175.900 -0.227 0.000 1.154 77 Y CA 1.586 59.610 58.100 -0.126 0.000 1.149 77 Y CB -0.278 38.138 38.460 -0.073 0.000 0.976 77 Y HN -0.007 nan 8.280 nan 0.000 0.505 78 L N 0.402 121.356 121.223 -0.449 0.000 2.046 78 L HA -0.264 4.076 4.340 0.001 0.000 0.208 78 L C 2.791 179.440 176.870 -0.367 0.000 1.077 78 L CA 1.888 56.407 54.840 -0.535 0.000 0.747 78 L CB -0.794 40.917 42.059 -0.580 0.000 0.896 78 L HN 0.376 nan 8.230 nan 0.000 0.432 79 Q N 0.121 119.766 119.800 -0.258 0.000 2.030 79 Q HA -0.263 4.078 4.340 0.001 0.000 0.204 79 Q C 2.329 178.229 176.000 -0.167 0.000 0.986 79 Q CA 2.055 57.755 55.803 -0.173 0.000 0.843 79 Q CB -0.110 28.559 28.738 -0.115 0.000 0.904 79 Q HN 0.527 nan 8.270 nan 0.000 0.420 80 A N 1.089 123.804 122.820 -0.175 0.000 1.883 80 A HA -0.204 4.117 4.320 0.001 0.000 0.217 80 A C 2.020 179.485 177.584 -0.198 0.000 1.186 80 A CA 1.563 53.511 52.037 -0.149 0.000 0.624 80 A CB -0.637 18.296 19.000 -0.111 0.000 0.822 80 A HN 0.370 nan 8.150 nan 0.000 0.444 81 R N -1.362 118.937 120.500 -0.335 0.000 2.316 81 R HA -0.067 4.274 4.340 0.001 0.000 0.232 81 R C 1.260 177.445 176.300 -0.192 0.000 1.137 81 R CA 0.729 56.639 56.100 -0.317 0.000 1.012 81 R CB -0.430 29.581 30.300 -0.482 0.000 0.859 81 R HN 0.883 nan 8.270 nan 0.000 0.474 82 G N 0.326 109.027 108.800 -0.165 0.000 2.130 82 G HA2 -0.229 3.732 3.960 0.001 0.000 0.216 82 G HA3 -0.229 3.732 3.960 0.001 0.000 0.216 82 G C -0.044 174.798 174.900 -0.097 0.000 0.999 82 G CA -0.358 44.677 45.100 -0.109 0.000 0.686 82 G HN 0.138 nan 8.290 nan 0.000 0.515 83 L N 0.395 121.544 121.223 -0.124 0.000 2.399 83 L HA 0.738 5.079 4.340 0.001 0.000 0.266 83 L C 1.268 178.095 176.870 -0.072 0.000 1.114 83 L CA -0.511 54.271 54.840 -0.096 0.000 0.804 83 L CB 1.199 43.178 42.059 -0.133 0.000 1.146 83 L HN 0.322 nan 8.230 nan 0.000 0.451 84 A N 1.845 124.641 122.820 -0.039 0.000 2.425 84 A HA 0.213 4.534 4.320 0.001 0.000 0.242 84 A C 1.237 178.805 177.584 -0.027 0.000 1.077 84 A CA -0.412 51.611 52.037 -0.024 0.000 0.781 84 A CB 0.499 19.499 19.000 0.000 0.000 1.020 84 A HN 0.608 nan 8.150 nan 0.000 0.494 85 V N 1.746 121.645 119.914 -0.025 0.000 2.324 85 V HA -0.258 3.863 4.120 0.001 0.000 0.250 85 V C 2.568 178.656 176.094 -0.010 0.000 1.060 85 V CA 2.677 64.962 62.300 -0.025 0.000 1.042 85 V CB -0.812 30.997 31.823 -0.022 0.000 0.650 85 V HN 1.036 nan 8.190 nan 0.000 0.450 86 K N -0.105 120.295 120.400 0.001 0.000 2.097 86 K HA -0.150 4.171 4.320 0.001 0.000 0.206 86 K C 2.140 178.760 176.600 0.033 0.000 1.049 86 K CA 1.903 58.199 56.287 0.014 0.000 0.933 86 K CB -0.568 31.943 32.500 0.018 0.000 0.717 86 K HN 0.477 nan 8.250 nan 0.000 0.442 87 T N 0.857 115.435 114.554 0.039 0.000 2.708 87 T HA -0.080 4.270 4.350 0.001 0.000 0.266 87 T C 1.680 176.466 174.700 0.142 0.000 1.037 87 T CA 1.644 63.800 62.100 0.092 0.000 1.146 87 T CB -0.197 68.711 68.868 0.067 0.000 0.865 87 T HN 0.175 nan 8.240 nan 0.000 0.435 88 I N 0.992 121.579 120.570 0.028 0.000 2.361 88 I HA -0.194 3.976 4.170 0.001 0.000 0.251 88 I C 2.696 178.843 176.117 0.050 0.000 1.133 88 I CA 1.232 62.523 61.300 -0.014 0.000 1.413 88 I CB -0.469 37.477 38.000 -0.090 0.000 1.073 88 I HN 0.316 nan 8.210 nan 0.000 0.424 89 Q N 0.230 120.051 119.800 0.035 0.000 2.124 89 Q HA -0.291 4.050 4.340 0.001 0.000 0.202 89 Q C 2.179 178.202 176.000 0.039 0.000 0.977 89 Q CA 1.553 57.371 55.803 0.025 0.000 0.850 89 Q CB -0.162 28.580 28.738 0.007 0.000 0.901 89 Q HN 0.412 nan 8.270 nan 0.000 0.429 90 Q N 0.219 120.060 119.800 0.068 0.000 2.050 90 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 90 Q C 1.673 177.678 176.000 0.008 0.000 0.980 90 Q CA 1.666 57.483 55.803 0.023 0.000 0.840 90 Q CB -0.135 28.609 28.738 0.011 0.000 0.898 90 Q HN 0.532 nan 8.270 nan 0.000 0.424 91 H N -0.428 118.654 119.070 0.020 0.000 2.387 91 H HA -0.094 4.463 4.556 0.001 0.000 0.299 91 H C 2.029 177.365 175.328 0.014 0.000 1.090 91 H CA 1.399 57.486 56.048 0.066 0.000 1.332 91 H CB 0.094 29.952 29.762 0.159 0.000 1.386 91 H HN 0.291 nan 8.280 nan 0.000 0.516 92 L N 0.245 121.529 121.223 0.102 0.000 2.109 92 L HA -0.049 4.292 4.340 0.001 0.000 0.207 92 L C 2.652 179.497 176.870 -0.041 0.000 1.086 92 L CA 1.056 55.895 54.840 -0.001 0.000 0.760 92 L CB -0.448 41.603 42.059 -0.013 0.000 0.910 92 L HN 0.258 nan 8.230 nan 0.000 0.437 93 G N -1.179 107.603 108.800 -0.031 0.000 2.404 93 G HA2 -0.246 3.715 3.960 0.001 0.000 0.215 93 G HA3 -0.246 3.715 3.960 0.001 0.000 0.215 93 G C 1.374 176.227 174.900 -0.080 0.000 1.174 93 G CA 0.112 45.179 45.100 -0.055 0.000 0.780 93 G HN 0.291 nan 8.290 nan 0.000 0.537 94 Q N -0.175 119.572 119.800 -0.088 0.000 2.084 94 Q HA -0.020 4.321 4.340 0.001 0.000 0.202 94 Q C 2.705 178.665 176.000 -0.067 0.000 0.978 94 Q CA 0.647 56.384 55.803 -0.110 0.000 0.844 94 Q CB -0.612 28.057 28.738 -0.115 0.000 0.898 94 Q HN 0.343 nan 8.270 nan 0.000 0.426 95 L N 1.700 122.886 121.223 -0.061 0.000 2.012 95 L HA -0.179 4.161 4.340 0.001 0.000 0.210 95 L C 1.920 178.814 176.870 0.041 0.000 1.073 95 L CA 1.574 56.386 54.840 -0.046 0.000 0.748 95 L CB -1.309 40.609 42.059 -0.236 0.000 0.891 95 L HN 0.223 nan 8.230 nan 0.000 0.431 96 N N -0.958 117.715 118.700 -0.045 0.000 2.104 96 N HA -0.236 4.505 4.740 0.001 0.000 0.190 96 N C 1.894 177.409 175.510 0.008 0.000 1.024 96 N CA 1.457 54.487 53.050 -0.034 0.000 0.853 96 N CB -0.327 38.124 38.487 -0.059 0.000 1.008 96 N HN 0.369 nan 8.380 nan 0.000 0.424 97 M N 0.201 119.774 119.600 -0.045 0.000 2.086 97 M HA -0.139 4.341 4.480 0.001 0.000 0.261 97 M C 1.926 178.191 176.300 -0.058 0.000 1.067 97 M CA 1.291 56.532 55.300 -0.098 0.000 1.116 97 M CB -0.150 32.310 32.600 -0.233 0.000 1.348 97 M HN 0.089 nan 8.290 nan 0.000 0.407 98 L N 0.088 121.302 121.223 -0.014 0.000 2.189 98 L HA -0.233 4.108 4.340 0.001 0.000 0.214 98 L C 1.742 178.631 176.870 0.031 0.000 1.097 98 L CA 2.081 56.931 54.840 0.017 0.000 0.764 98 L CB -0.726 41.381 42.059 0.080 0.000 0.900 98 L HN 0.390 nan 8.230 nan 0.000 0.436 99 H N -1.716 117.374 119.070 0.033 0.000 2.486 99 H HA 0.168 4.725 4.556 0.001 0.000 0.287 99 H C 2.264 177.594 175.328 0.002 0.000 1.010 99 H CA 0.843 56.905 56.048 0.023 0.000 1.324 99 H CB 0.131 29.870 29.762 -0.038 0.000 1.446 99 H HN 0.202 nan 8.280 nan 0.000 0.537 100 R N 0.299 120.857 120.500 0.098 0.000 2.075 100 R HA 0.008 4.348 4.340 0.001 0.000 0.232 100 R C 1.310 177.635 176.300 0.042 0.000 1.126 100 R CA 0.910 57.040 56.100 0.050 0.000 0.963 100 R CB 0.181 30.497 30.300 0.026 0.000 0.858 100 R HN 0.120 nan 8.270 nan 0.000 0.435 101 R N 0.301 120.820 120.500 0.032 0.000 2.310 101 R HA 0.205 4.546 4.340 0.001 0.000 0.202 101 R C 0.444 176.769 176.300 0.042 0.000 0.933 101 R CA 0.199 56.322 56.100 0.038 0.000 1.054 101 R CB 0.258 30.571 30.300 0.022 0.000 0.985 101 R HN 0.057 nan 8.270 nan 0.000 0.489 102 S N -1.105 114.624 115.700 0.049 0.000 2.718 102 S HA 0.447 4.917 4.470 0.001 0.000 0.292 102 S C 1.240 175.864 174.600 0.041 0.000 1.125 102 S CA -0.346 57.893 58.200 0.064 0.000 1.013 102 S CB 1.350 64.612 63.200 0.102 0.000 1.192 102 S HN 0.294 nan 8.310 nan 0.000 0.535 103 G N -0.040 108.775 108.800 0.026 0.000 3.088 103 G HA2 0.276 4.236 3.960 0.001 0.000 0.212 103 G HA3 0.276 4.236 3.960 0.001 0.000 0.212 103 G C 0.116 175.021 174.900 0.007 0.000 1.173 103 G CA 0.002 45.112 45.100 0.016 0.000 0.779 103 G HN 0.368 nan 8.290 nan 0.000 0.540 104 L N 0.991 122.218 121.223 0.008 0.000 2.399 104 L HA 0.396 4.736 4.340 0.001 0.000 0.265 104 L C -1.889 175.014 176.870 0.055 0.000 1.089 104 L CA -2.244 52.604 54.840 0.014 0.000 0.802 104 L CB 1.126 43.175 42.059 -0.017 0.000 1.180 104 L HN -0.113 nan 8.230 nan 0.000 0.454 105 P HA 0.164 nan 4.420 nan 0.000 0.275 105 P C -1.002 176.258 177.300 -0.066 0.000 1.227 105 P CA -0.477 62.612 63.100 -0.018 0.000 0.781 105 P CB 0.613 32.289 31.700 -0.040 0.000 0.906 106 R N 4.429 124.888 120.500 -0.068 0.000 2.522 106 R HA 0.049 4.390 4.340 0.001 0.000 0.284 106 R C -0.997 175.185 176.300 -0.196 0.000 1.032 106 R CA -0.879 55.141 56.100 -0.132 0.000 1.049 106 R CB -0.162 30.092 30.300 -0.076 0.000 0.956 106 R HN 0.444 nan 8.270 nan 0.000 0.422 107 P HA -0.149 nan 4.420 nan 0.000 0.218 107 P C 0.658 177.870 177.300 -0.146 0.000 1.148 107 P CA 1.207 64.158 63.100 -0.248 0.000 0.822 107 P CB 0.203 31.705 31.700 -0.330 0.000 0.784 108 S N 0.015 115.638 115.700 -0.128 0.000 2.440 108 S HA -0.137 4.334 4.470 0.001 0.000 0.240 108 S C 1.174 175.736 174.600 -0.064 0.000 1.014 108 S CA 1.460 59.611 58.200 -0.082 0.000 0.980 108 S CB -0.847 62.311 63.200 -0.069 0.000 0.775 108 S HN 0.246 nan 8.310 nan 0.000 0.499 109 D N 1.259 121.619 120.400 -0.068 0.000 2.340 109 D HA 0.076 4.716 4.640 0.001 0.000 0.220 109 D C 0.757 177.030 176.300 -0.045 0.000 1.039 109 D CA 0.091 54.062 54.000 -0.050 0.000 0.866 109 D CB -0.033 40.739 40.800 -0.046 0.000 0.913 109 D HN 0.429 nan 8.370 nan 0.000 0.523 110 S N 0.143 115.812 115.700 -0.053 0.000 2.592 110 S HA 0.086 4.556 4.470 0.001 0.000 0.271 110 S C 1.097 175.680 174.600 -0.028 0.000 1.326 110 S CA -0.709 57.468 58.200 -0.038 0.000 1.024 110 S CB 1.946 65.122 63.200 -0.041 0.000 0.921 110 S HN -0.058 nan 8.310 nan 0.000 0.527 111 N N 2.346 121.035 118.700 -0.018 0.000 2.142 111 N HA -0.088 4.653 4.740 0.001 0.000 0.186 111 N C 1.823 177.327 175.510 -0.010 0.000 1.023 111 N CA 1.734 54.776 53.050 -0.013 0.000 0.852 111 N CB -0.769 37.713 38.487 -0.008 0.000 0.998 111 N HN 0.787 nan 8.380 nan 0.000 0.424 112 A N 0.374 123.190 122.820 -0.005 0.000 1.849 112 A HA -0.151 4.169 4.320 0.001 0.000 0.217 112 A C 2.434 180.016 177.584 -0.005 0.000 1.202 112 A CA 2.220 54.258 52.037 0.002 0.000 0.629 112 A CB -1.285 17.723 19.000 0.013 0.000 0.834 112 A HN 0.170 nan 8.150 nan 0.000 0.447 113 V N -0.214 119.692 119.914 -0.014 0.000 2.380 113 V HA -0.255 3.865 4.120 0.001 0.000 0.251 113 V C 2.799 178.878 176.094 -0.025 0.000 1.063 113 V CA 2.358 64.644 62.300 -0.023 0.000 1.055 113 V CB -0.897 30.899 31.823 -0.045 0.000 0.657 113 V HN 0.584 nan 8.190 nan 0.000 0.455 114 S N -0.381 115.304 115.700 -0.025 0.000 2.359 114 S HA -0.134 4.337 4.470 0.001 0.000 0.224 114 S C 1.868 176.458 174.600 -0.017 0.000 1.035 114 S CA 1.632 59.818 58.200 -0.023 0.000 1.018 114 S CB -0.304 62.884 63.200 -0.021 0.000 0.876 114 S HN 0.478 nan 8.310 nan 0.000 0.448 115 L N 0.969 122.184 121.223 -0.013 0.000 1.994 115 L HA -0.105 4.235 4.340 0.001 0.000 0.208 115 L C 2.333 179.197 176.870 -0.010 0.000 1.071 115 L CA 1.044 55.878 54.840 -0.009 0.000 0.745 115 L CB -0.777 41.280 42.059 -0.004 0.000 0.892 115 L HN 0.213 nan 8.230 nan 0.000 0.431 116 V N -0.974 118.935 119.914 -0.009 0.000 2.332 116 V HA -0.325 3.796 4.120 0.001 0.000 0.248 116 V C 2.572 178.654 176.094 -0.020 0.000 1.055 116 V CA 1.559 63.852 62.300 -0.011 0.000 1.038 116 V CB -0.588 31.230 31.823 -0.008 0.000 0.651 116 V HN 0.402 nan 8.190 nan 0.000 0.450 117 M N -0.576 119.011 119.600 -0.023 0.000 2.229 117 M HA -0.109 4.372 4.480 0.001 0.000 0.264 117 M C 2.350 178.636 176.300 -0.023 0.000 1.063 117 M CA 1.581 56.865 55.300 -0.026 0.000 1.114 117 M CB -1.059 31.525 32.600 -0.027 0.000 1.387 117 M HN 0.296 nan 8.290 nan 0.000 0.420 118 R N -0.413 120.076 120.500 -0.019 0.000 2.073 118 R HA -0.159 4.182 4.340 0.001 0.000 0.234 118 R C 2.348 178.638 176.300 -0.017 0.000 1.134 118 R CA 1.718 57.808 56.100 -0.017 0.000 0.952 118 R CB -0.285 30.006 30.300 -0.015 0.000 0.850 118 R HN 0.319 nan 8.270 nan 0.000 0.433 119 R N 1.000 121.491 120.500 -0.016 0.000 2.088 119 R HA -0.163 4.177 4.340 0.001 0.000 0.232 119 R C 2.181 178.469 176.300 -0.020 0.000 1.136 119 R CA 1.973 58.064 56.100 -0.015 0.000 0.926 119 R CB -0.558 29.736 30.300 -0.011 0.000 0.837 119 R HN 0.158 nan 8.270 nan 0.000 0.429 120 I N 0.529 121.084 120.570 -0.025 0.000 2.185 120 I HA -0.340 3.830 4.170 0.001 0.000 0.246 120 I C 2.941 179.039 176.117 -0.032 0.000 1.088 120 I CA 1.742 63.022 61.300 -0.033 0.000 1.347 120 I CB -0.325 37.648 38.000 -0.044 0.000 1.041 120 I HN 0.346 nan 8.210 nan 0.000 0.415 121 R N 1.264 121.748 120.500 -0.027 0.000 2.061 121 R HA -0.160 4.180 4.340 0.001 0.000 0.230 121 R C 2.320 178.607 176.300 -0.022 0.000 1.140 121 R CA 1.513 57.598 56.100 -0.025 0.000 0.940 121 R CB -0.073 30.213 30.300 -0.022 0.000 0.839 121 R HN 0.199 nan 8.270 nan 0.000 0.429 122 K N 0.083 120.472 120.400 -0.020 0.000 2.152 122 K HA -0.209 4.111 4.320 0.001 0.000 0.206 122 K C 2.040 178.629 176.600 -0.018 0.000 1.048 122 K CA 1.694 57.971 56.287 -0.017 0.000 0.933 122 K CB -0.064 32.426 32.500 -0.015 0.000 0.721 122 K HN 0.352 nan 8.250 nan 0.000 0.447 123 E N 0.550 120.739 120.200 -0.019 0.000 2.112 123 E HA -0.112 4.238 4.350 0.001 0.000 0.190 123 E C 1.469 178.056 176.600 -0.022 0.000 0.979 123 E CA 0.762 57.151 56.400 -0.019 0.000 0.814 123 E CB 0.228 29.916 29.700 -0.020 0.000 0.762 123 E HN 0.212 nan 8.360 nan 0.000 0.460 124 N N -0.433 118.252 118.700 -0.025 0.000 2.250 124 N HA -0.087 4.654 4.740 0.001 0.000 0.181 124 N C 1.648 177.145 175.510 -0.022 0.000 1.017 124 N CA 0.655 53.689 53.050 -0.027 0.000 0.866 124 N CB 0.068 38.536 38.487 -0.032 0.000 0.985 124 N HN -0.015 nan 8.380 nan 0.000 0.429 125 V N 1.340 121.241 119.914 -0.020 0.000 2.358 125 V HA -0.193 3.928 4.120 0.001 0.000 0.246 125 V C 1.582 177.666 176.094 -0.017 0.000 1.047 125 V CA 1.536 63.825 62.300 -0.018 0.000 1.035 125 V CB -0.504 31.308 31.823 -0.018 0.000 0.658 125 V HN 0.218 nan 8.190 nan 0.000 0.452 126 D N 0.955 121.346 120.400 -0.016 0.000 2.126 126 D HA -0.204 4.436 4.640 0.001 0.000 0.190 126 D C 2.107 178.399 176.300 -0.014 0.000 1.001 126 D CA 1.971 55.962 54.000 -0.015 0.000 0.841 126 D CB -0.407 40.384 40.800 -0.014 0.000 0.949 126 D HN 0.461 nan 8.370 nan 0.000 0.446 127 A N -0.233 122.578 122.820 -0.016 0.000 2.225 127 A HA 0.265 4.585 4.320 0.001 0.000 0.215 127 A C 1.453 179.028 177.584 -0.015 0.000 1.164 127 A CA 1.327 53.355 52.037 -0.016 0.000 0.710 127 A CB -0.488 18.501 19.000 -0.019 0.000 0.780 127 A HN 0.363 nan 8.150 nan 0.000 0.473 128 G N -0.266 108.525 108.800 -0.015 0.000 2.452 128 G HA2 -0.191 3.769 3.960 0.001 0.000 0.275 128 G HA3 -0.191 3.769 3.960 0.001 0.000 0.275 128 G C -0.301 174.590 174.900 -0.013 0.000 1.131 128 G CA 0.264 45.356 45.100 -0.014 0.000 1.031 128 G HN 0.872 nan 8.290 nan 0.000 0.511 129 E N 0.057 120.248 120.200 -0.015 0.000 2.231 129 E HA 0.709 5.060 4.350 0.001 0.000 0.277 129 E C 0.337 176.930 176.600 -0.012 0.000 0.999 129 E CA -0.934 55.458 56.400 -0.013 0.000 0.827 129 E CB 0.869 30.559 29.700 -0.016 0.000 1.101 129 E HN 0.440 nan 8.360 nan 0.000 0.393 130 R N 1.924 122.420 120.500 -0.008 0.000 2.621 130 R HA 0.458 4.799 4.340 0.001 0.000 0.284 130 R C -0.965 175.332 176.300 -0.005 0.000 0.998 130 R CA -0.832 55.262 56.100 -0.010 0.000 0.895 130 R CB 2.071 32.363 30.300 -0.013 0.000 1.195 130 R HN 0.613 nan 8.270 nan 0.000 0.450 131 A N 2.844 125.658 122.820 -0.011 0.000 2.498 131 A HA 0.178 4.499 4.320 0.001 0.000 0.239 131 A C -0.230 177.338 177.584 -0.027 0.000 1.068 131 A CA 0.359 52.391 52.037 -0.008 0.000 0.766 131 A CB 0.270 19.259 19.000 -0.017 0.000 1.003 131 A HN 0.643 nan 8.150 nan 0.000 0.497 132 K N 0.232 120.614 120.400 -0.029 0.000 2.288 132 K HA 0.654 4.974 4.320 0.001 0.000 0.234 132 K C -0.587 175.812 176.600 -0.334 0.000 1.037 132 K CA -0.583 55.618 56.287 -0.144 0.000 0.914 132 K CB 1.414 33.904 32.500 -0.016 0.000 1.197 132 K HN 0.898 nan 8.250 nan 0.000 0.471 133 Q N -0.964 118.396 119.800 -0.733 0.000 2.721 133 Q HA 0.496 4.836 4.340 0.001 0.000 0.282 133 Q C -1.635 173.870 176.000 -0.825 0.000 0.932 133 Q CA -1.222 54.173 55.803 -0.679 0.000 0.816 133 Q CB 1.045 29.720 28.738 -0.105 0.000 1.506 133 Q HN 0.585 nan 8.270 nan 0.000 0.399 134 A N 1.502 124.068 122.820 -0.424 0.000 2.566 134 A HA 0.233 4.553 4.320 0.001 0.000 0.245 134 A C 0.014 177.573 177.584 -0.042 0.000 1.056 134 A CA -0.199 51.802 52.037 -0.059 0.000 0.757 134 A CB -0.172 18.858 19.000 0.050 0.000 0.979 134 A HN 0.657 nan 8.150 nan 0.000 0.508 135 L N 3.640 124.919 121.223 0.093 0.000 2.584 135 L HA 0.343 4.684 4.340 0.001 0.000 0.272 135 L C 0.928 177.937 176.870 0.232 0.000 1.195 135 L CA 0.668 55.581 54.840 0.121 0.000 0.920 135 L CB -0.553 41.562 42.059 0.095 0.000 1.173 135 L HN 0.936 nan 8.230 nan 0.000 0.489 136 A N 5.409 128.330 122.820 0.167 0.000 2.587 136 A HA 0.097 4.417 4.320 0.001 0.000 0.235 136 A C -0.356 177.440 177.584 0.354 0.000 1.044 136 A CA 0.243 52.382 52.037 0.170 0.000 0.754 136 A CB -0.503 18.561 19.000 0.107 0.000 0.968 136 A HN 0.746 nan 8.150 nan 0.000 0.509 137 F N 2.261 122.230 119.950 0.032 0.000 2.366 137 F HA 0.477 5.005 4.527 0.002 0.000 0.366 137 F C 0.074 175.927 175.800 0.088 0.000 1.096 137 F CA -0.330 57.601 58.000 -0.115 0.000 1.060 137 F CB 0.885 39.623 39.000 -0.438 0.000 1.282 137 F HN 0.769 nan 8.300 nan 0.000 0.450 138 E N 3.400 123.476 120.200 -0.206 0.000 2.303 138 E HA 0.392 4.743 4.350 0.001 0.000 0.254 138 E C 0.805 177.333 176.600 -0.120 0.000 0.979 138 E CA -0.970 55.447 56.400 0.029 0.000 0.843 138 E CB 1.220 30.952 29.700 0.053 0.000 1.245 138 E HN 0.578 nan 8.360 nan 0.000 0.413 139 R N 0.356 120.877 120.500 0.034 0.000 2.112 139 R HA -0.220 4.121 4.340 0.001 0.000 0.242 139 R C 2.132 178.364 176.300 -0.114 0.000 1.137 139 R CA 2.772 58.818 56.100 -0.091 0.000 0.944 139 R CB -0.799 29.512 30.300 0.020 0.000 0.857 139 R HN 0.805 nan 8.270 nan 0.000 0.435 140 T N -0.904 113.618 114.554 -0.054 0.000 2.721 140 T HA -0.195 4.155 4.350 0.001 0.000 0.268 140 T C 1.320 175.988 174.700 -0.053 0.000 1.038 140 T CA 1.904 63.985 62.100 -0.032 0.000 1.145 140 T CB -0.443 68.438 68.868 0.022 0.000 0.858 140 T HN 0.363 nan 8.240 nan 0.000 0.459 141 D N 0.048 120.364 120.400 -0.140 0.000 2.183 141 D HA 0.062 4.702 4.640 0.001 0.000 0.205 141 D C 1.713 177.824 176.300 -0.314 0.000 0.962 141 D CA 0.566 54.459 54.000 -0.179 0.000 0.849 141 D CB -0.458 40.140 40.800 -0.338 0.000 0.978 141 D HN 0.426 nan 8.370 nan 0.000 0.488 142 F N 2.622 122.147 119.950 -0.708 0.000 2.146 142 F HA -0.130 4.398 4.527 0.000 0.000 0.298 142 F C 1.691 177.368 175.800 -0.205 0.000 1.096 142 F CA 1.161 58.883 58.000 -0.463 0.000 1.275 142 F CB -0.170 38.462 39.000 -0.613 0.000 1.008 142 F HN -0.238 nan 8.300 nan 0.000 0.480 143 D N -0.062 120.142 120.400 -0.327 0.000 2.117 143 D HA -0.229 4.412 4.640 0.001 0.000 0.197 143 D C 2.227 178.402 176.300 -0.208 0.000 0.987 143 D CA 1.370 55.173 54.000 -0.328 0.000 0.829 143 D CB -0.589 40.097 40.800 -0.190 0.000 0.961 143 D HN 0.468 nan 8.370 nan 0.000 0.460 144 Q N 0.639 120.373 119.800 -0.110 0.000 2.096 144 Q HA -0.136 4.204 4.340 0.001 0.000 0.204 144 Q C 2.088 178.078 176.000 -0.017 0.000 0.982 144 Q CA 1.223 57.003 55.803 -0.038 0.000 0.850 144 Q CB 0.153 28.909 28.738 0.029 0.000 0.901 144 Q HN 0.085 nan 8.270 nan 0.000 0.422 145 V N 0.577 120.500 119.914 0.015 0.000 2.379 145 V HA -0.224 3.897 4.120 0.001 0.000 0.245 145 V C 2.385 178.452 176.094 -0.044 0.000 1.044 145 V CA 1.913 64.253 62.300 0.066 0.000 1.036 145 V CB -0.603 31.348 31.823 0.213 0.000 0.664 145 V HN 0.336 nan 8.190 nan 0.000 0.453 146 R N 0.194 120.569 120.500 -0.209 0.000 2.115 146 R HA -0.238 4.102 4.340 0.001 0.000 0.239 146 R C 2.733 178.949 176.300 -0.141 0.000 1.133 146 R CA 2.094 58.035 56.100 -0.265 0.000 0.935 146 R CB -0.781 29.226 30.300 -0.488 0.000 0.853 146 R HN 0.526 nan 8.270 nan 0.000 0.433 147 S N 0.609 116.232 115.700 -0.129 0.000 2.380 147 S HA -0.204 4.266 4.470 0.001 0.000 0.229 147 S C 1.919 176.491 174.600 -0.046 0.000 1.050 147 S CA 1.707 59.860 58.200 -0.078 0.000 1.100 147 S CB -0.336 62.824 63.200 -0.067 0.000 0.984 147 S HN 0.318 nan 8.310 nan 0.000 0.434 148 L N 0.719 121.924 121.223 -0.030 0.000 2.275 148 L HA 0.057 4.397 4.340 0.001 0.000 0.215 148 L C 1.778 178.647 176.870 -0.001 0.000 1.119 148 L CA 1.375 56.209 54.840 -0.010 0.000 0.790 148 L CB -0.341 41.723 42.059 0.007 0.000 0.919 148 L HN 0.631 nan 8.230 nan 0.000 0.443 149 M N -3.600 115.999 119.600 -0.001 0.000 3.262 149 M HA 0.229 4.710 4.480 0.001 0.000 0.450 149 M C 0.828 177.132 176.300 0.006 0.000 1.524 149 M CA 0.025 55.331 55.300 0.011 0.000 0.770 149 M CB 0.287 32.903 32.600 0.027 0.000 1.459 149 M HN -0.060 nan 8.290 nan 0.000 0.517 150 E N 2.410 122.603 120.200 -0.012 0.000 2.076 150 E HA 0.002 4.353 4.350 0.001 0.000 0.190 150 E C 0.275 176.877 176.600 0.004 0.000 0.979 150 E CA 1.166 57.558 56.400 -0.014 0.000 0.807 150 E CB 0.256 29.931 29.700 -0.042 0.000 0.761 150 E HN 0.756 nan 8.360 nan 0.000 0.454 151 N N 0.687 119.387 118.700 0.001 0.000 2.758 151 N HA 0.061 4.801 4.740 0.001 0.000 0.293 151 N C -1.273 174.245 175.510 0.014 0.000 1.273 151 N CA -0.320 52.734 53.050 0.007 0.000 1.022 151 N CB 1.066 39.554 38.487 0.000 0.000 1.334 151 N HN -0.074 nan 8.380 nan 0.000 0.519 152 S N -0.275 115.438 115.700 0.022 0.000 2.503 152 S HA 0.250 4.720 4.470 0.001 0.000 0.301 152 S C -0.105 174.519 174.600 0.040 0.000 1.087 152 S CA -0.793 57.425 58.200 0.029 0.000 1.042 152 S CB 1.212 64.430 63.200 0.030 0.000 1.043 152 S HN 0.173 nan 8.310 nan 0.000 0.489 153 D N 2.343 122.766 120.400 0.039 0.000 2.398 153 D HA 0.107 4.747 4.640 0.001 0.000 0.210 153 D C -0.075 176.259 176.300 0.057 0.000 1.094 153 D CA -0.001 54.027 54.000 0.046 0.000 0.839 153 D CB 0.452 41.273 40.800 0.035 0.000 0.963 153 D HN 0.486 nan 8.370 nan 0.000 0.506 154 R N 0.569 121.103 120.500 0.057 0.000 2.442 154 R HA 0.149 4.490 4.340 0.001 0.000 0.291 154 R C 1.014 177.373 176.300 0.097 0.000 1.069 154 R CA -0.403 55.736 56.100 0.065 0.000 1.022 154 R CB 1.111 31.442 30.300 0.050 0.000 0.976 154 R HN 0.014 nan 8.270 nan 0.000 0.443 155 C N 2.294 121.668 119.300 0.124 0.000 2.391 155 C HA -0.177 4.283 4.460 0.001 0.000 0.276 155 C C 2.509 177.622 174.990 0.204 0.000 1.217 155 C CA 1.187 60.332 59.018 0.212 0.000 1.766 155 C CB -0.557 27.323 27.740 0.234 0.000 2.046 155 C HN 0.808 nan 8.230 nan 0.000 0.475 156 Q N -0.131 119.735 119.800 0.109 0.000 2.124 156 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 156 Q C 1.648 177.648 176.000 0.000 0.000 0.977 156 Q CA 1.726 57.545 55.803 0.026 0.000 0.850 156 Q CB -0.229 28.514 28.738 0.008 0.000 0.901 156 Q HN 0.677 nan 8.270 nan 0.000 0.429 157 D N 0.538 120.960 120.400 0.037 0.000 2.117 157 D HA -0.121 4.520 4.640 0.001 0.000 0.198 157 D C 1.697 178.028 176.300 0.052 0.000 0.982 157 D CA 0.957 54.978 54.000 0.035 0.000 0.828 157 D CB -0.101 40.726 40.800 0.044 0.000 0.967 157 D HN 0.211 nan 8.370 nan 0.000 0.464 158 I N 0.199 120.833 120.570 0.106 0.000 2.315 158 I HA -0.192 3.979 4.170 0.001 0.000 0.248 158 I C 2.524 178.733 176.117 0.152 0.000 1.117 158 I CA 0.788 62.192 61.300 0.174 0.000 1.404 158 I CB -0.108 38.054 38.000 0.269 0.000 1.071 158 I HN -0.068 nan 8.210 nan 0.000 0.419 159 R N 0.985 121.482 120.500 -0.005 0.000 2.075 159 R HA -0.149 4.192 4.340 0.001 0.000 0.232 159 R C 2.029 178.151 176.300 -0.297 0.000 1.126 159 R CA 1.589 57.389 56.100 -0.499 0.000 0.963 159 R CB -0.125 29.607 30.300 -0.947 0.000 0.858 159 R HN 0.340 nan 8.270 nan 0.000 0.435 160 N N 0.733 119.319 118.700 -0.189 0.000 2.244 160 N HA -0.129 4.612 4.740 0.001 0.000 0.183 160 N C 1.771 177.261 175.510 -0.033 0.000 1.016 160 N CA 0.897 53.858 53.050 -0.148 0.000 0.866 160 N CB -0.149 38.273 38.487 -0.109 0.000 0.980 160 N HN 0.261 nan 8.380 nan 0.000 0.430 161 L N 0.228 121.470 121.223 0.032 0.000 2.109 161 L HA -0.011 4.330 4.340 0.001 0.000 0.207 161 L C 2.299 179.257 176.870 0.147 0.000 1.086 161 L CA 0.816 55.727 54.840 0.117 0.000 0.760 161 L CB -0.434 41.695 42.059 0.116 0.000 0.910 161 L HN 0.114 nan 8.230 nan 0.000 0.437 162 A N 0.102 123.008 122.820 0.143 0.000 1.877 162 A HA -0.291 4.030 4.320 0.001 0.000 0.216 162 A C 2.152 179.860 177.584 0.207 0.000 1.186 162 A CA 1.689 53.866 52.037 0.234 0.000 0.620 162 A CB -0.857 18.346 19.000 0.339 0.000 0.822 162 A HN 0.412 nan 8.150 nan 0.000 0.443 163 F N 0.638 120.466 119.950 -0.203 0.000 2.102 163 F HA -0.153 4.375 4.527 0.002 0.000 0.298 163 F C 1.890 177.474 175.800 -0.360 0.000 1.105 163 F CA 1.821 59.491 58.000 -0.550 0.000 1.239 163 F CB -0.415 38.028 39.000 -0.929 0.000 0.991 163 F HN 0.144 nan 8.300 nan 0.000 0.474 164 L N 0.173 121.150 121.223 -0.410 0.000 2.012 164 L HA -0.156 4.185 4.340 0.001 0.000 0.210 164 L C 2.883 179.508 176.870 -0.408 0.000 1.073 164 L CA 1.450 55.991 54.840 -0.499 0.000 0.748 164 L CB -1.699 40.252 42.059 -0.180 0.000 0.891 164 L HN 0.364 nan 8.230 nan 0.000 0.431 165 G N 0.405 109.082 108.800 -0.205 0.000 2.491 165 G HA2 -0.285 3.676 3.960 0.001 0.000 0.218 165 G HA3 -0.285 3.676 3.960 0.001 0.000 0.218 165 G C 1.575 176.375 174.900 -0.167 0.000 1.180 165 G CA 1.147 46.127 45.100 -0.201 0.000 0.774 165 G HN 0.291 nan 8.290 nan 0.000 0.562 166 I N 1.325 121.826 120.570 -0.115 0.000 2.142 166 I HA -0.199 3.972 4.170 0.001 0.000 0.240 166 I C 3.362 179.374 176.117 -0.174 0.000 1.078 166 I CA 1.043 62.294 61.300 -0.081 0.000 1.343 166 I CB -0.345 37.676 38.000 0.035 0.000 1.046 166 I HN 0.273 nan 8.210 nan 0.000 0.405 167 A N 0.101 122.696 122.820 -0.376 0.000 1.917 167 A HA -0.312 4.009 4.320 0.001 0.000 0.219 167 A C 2.286 179.787 177.584 -0.140 0.000 1.182 167 A CA 1.872 53.715 52.037 -0.324 0.000 0.633 167 A CB -1.139 17.540 19.000 -0.535 0.000 0.819 167 A HN 0.533 nan 8.150 nan 0.000 0.448 168 Y N 0.442 120.587 120.300 -0.258 0.000 2.133 168 Y HA -0.194 4.356 4.550 0.000 0.000 0.287 168 Y C 2.372 178.181 175.900 -0.151 0.000 1.134 168 Y CA 2.148 60.133 58.100 -0.190 0.000 1.133 168 Y CB -0.363 37.882 38.460 -0.360 0.000 0.987 168 Y HN 0.475 nan 8.280 nan 0.000 0.502 169 N N -1.337 117.398 118.700 0.059 0.000 2.270 169 N HA -0.162 4.579 4.740 0.001 0.000 0.181 169 N C 1.528 177.022 175.510 -0.027 0.000 1.016 169 N CA 1.539 54.619 53.050 0.050 0.000 0.870 169 N CB -0.042 38.479 38.487 0.058 0.000 0.979 169 N HN 0.540 nan 8.380 nan 0.000 0.431 170 T N -2.065 112.457 114.554 -0.055 0.000 3.040 170 T HA 0.118 4.469 4.350 0.001 0.000 0.252 170 T C 1.046 175.690 174.700 -0.093 0.000 1.064 170 T CA 0.059 62.125 62.100 -0.056 0.000 1.110 170 T CB 0.110 68.954 68.868 -0.040 0.000 0.921 170 T HN 0.113 nan 8.240 nan 0.000 0.480 171 L N -0.184 120.966 121.223 -0.121 0.000 4.179 171 L HA -0.105 4.236 4.340 0.001 0.000 0.418 171 L C -0.090 176.693 176.870 -0.145 0.000 1.168 171 L CA 0.065 54.817 54.840 -0.147 0.000 0.972 171 L CB -2.268 39.688 42.059 -0.172 0.000 2.005 171 L HN 0.343 nan 8.230 nan 0.000 0.935 172 L N 0.083 121.250 121.223 -0.093 0.000 2.456 172 L HA 0.192 4.533 4.340 0.001 0.000 0.272 172 L C 1.426 178.293 176.870 -0.006 0.000 1.189 172 L CA 0.483 55.290 54.840 -0.055 0.000 0.846 172 L CB 0.351 42.402 42.059 -0.013 0.000 1.111 172 L HN 0.149 nan 8.230 nan 0.000 0.475 173 R N 3.109 123.624 120.500 0.026 0.000 2.774 173 R HA 0.143 4.484 4.340 0.001 0.000 0.269 173 R C 1.595 177.954 176.300 0.100 0.000 1.068 173 R CA -0.144 56.019 56.100 0.104 0.000 1.180 173 R CB 0.389 30.760 30.300 0.119 0.000 1.077 173 R HN 0.706 nan 8.270 nan 0.000 0.513 174 I N -0.882 119.755 120.570 0.111 0.000 2.226 174 I HA -0.172 3.999 4.170 0.001 0.000 0.245 174 I C 2.029 178.208 176.117 0.103 0.000 1.100 174 I CA 1.707 63.093 61.300 0.143 0.000 1.374 174 I CB -0.609 37.480 38.000 0.147 0.000 1.057 174 I HN 0.591 nan 8.210 nan 0.000 0.413 175 A N 1.227 124.091 122.820 0.073 0.000 1.940 175 A HA -0.216 4.105 4.320 0.001 0.000 0.219 175 A C 2.226 179.856 177.584 0.078 0.000 1.176 175 A CA 2.013 54.091 52.037 0.069 0.000 0.631 175 A CB -0.736 18.309 19.000 0.075 0.000 0.814 175 A HN 0.618 nan 8.150 nan 0.000 0.446 176 E N -0.240 120.008 120.200 0.081 0.000 2.077 176 E HA -0.137 4.214 4.350 0.001 0.000 0.193 176 E C 1.835 178.503 176.600 0.114 0.000 0.989 176 E CA 1.372 57.822 56.400 0.084 0.000 0.800 176 E CB -0.252 29.482 29.700 0.058 0.000 0.746 176 E HN 0.738 nan 8.360 nan 0.000 0.452 177 I N 0.649 121.300 120.570 0.135 0.000 2.439 177 I HA -0.143 4.028 4.170 0.001 0.000 0.251 177 I C 2.455 178.715 176.117 0.237 0.000 1.139 177 I CA 0.610 62.032 61.300 0.202 0.000 1.438 177 I CB -0.399 37.742 38.000 0.234 0.000 1.085 177 I HN 0.052 nan 8.210 nan 0.000 0.427 178 A N 1.330 124.237 122.820 0.145 0.000 1.972 178 A HA -0.140 4.181 4.320 0.001 0.000 0.219 178 A C 2.362 179.960 177.584 0.023 0.000 1.169 178 A CA 1.243 53.317 52.037 0.062 0.000 0.635 178 A CB -0.469 18.515 19.000 -0.026 0.000 0.810 178 A HN 0.348 nan 8.150 nan 0.000 0.446 179 R N -0.798 119.767 120.500 0.109 0.000 2.275 179 R HA 0.233 4.574 4.340 0.001 0.000 0.199 179 R C -0.170 176.350 176.300 0.366 0.000 0.989 179 R CA -0.164 56.078 56.100 0.236 0.000 1.016 179 R CB -0.211 30.199 30.300 0.183 0.000 0.918 179 R HN 0.458 nan 8.270 nan 0.000 0.473 180 I N 2.173 122.914 120.570 0.284 0.000 2.752 180 I HA -0.116 4.055 4.170 0.001 0.000 0.289 180 I C 0.609 176.869 176.117 0.239 0.000 1.197 180 I CA 0.862 62.295 61.300 0.221 0.000 1.432 180 I CB 0.254 38.367 38.000 0.187 0.000 1.359 180 I HN 0.027 nan 8.210 nan 0.000 0.571 181 R N 4.229 124.792 120.500 0.106 0.000 2.832 181 R HA 0.390 4.731 4.340 0.001 0.000 0.271 181 R C 0.744 177.031 176.300 -0.022 0.000 0.996 181 R CA -0.861 55.239 56.100 -0.001 0.000 0.977 181 R CB 1.839 32.067 30.300 -0.120 0.000 1.168 181 R HN 0.382 nan 8.270 nan 0.000 0.482 182 V N 2.067 121.953 119.914 -0.047 0.000 2.626 182 V HA -0.246 3.875 4.120 0.001 0.000 0.252 182 V C 2.285 178.351 176.094 -0.047 0.000 1.067 182 V CA 1.864 64.133 62.300 -0.052 0.000 1.081 182 V CB -0.725 31.060 31.823 -0.062 0.000 0.686 182 V HN 0.772 nan 8.190 nan 0.000 0.468 183 K N 0.518 120.893 120.400 -0.042 0.000 2.209 183 K HA -0.198 4.123 4.320 0.001 0.000 0.204 183 K C 1.039 177.642 176.600 0.004 0.000 1.048 183 K CA 1.869 58.144 56.287 -0.020 0.000 0.940 183 K CB -0.360 32.128 32.500 -0.020 0.000 0.729 183 K HN 0.378 nan 8.250 nan 0.000 0.451 184 D N 1.091 121.487 120.400 -0.007 0.000 2.363 184 D HA 0.117 4.757 4.640 0.001 0.000 0.226 184 D C 0.916 177.102 176.300 -0.191 0.000 1.020 184 D CA 0.402 54.395 54.000 -0.011 0.000 0.892 184 D CB -0.027 40.784 40.800 0.018 0.000 0.900 184 D HN 0.329 nan 8.370 nan 0.000 0.531 194 L N 3.973 125.161 121.223 -0.059 0.000 2.333 194 L HA 0.655 4.996 4.340 0.001 0.000 0.280 194 L C -0.725 175.998 176.870 -0.246 0.000 1.004 194 L CA -0.069 54.716 54.840 -0.092 0.000 0.820 194 L CB 1.518 43.556 42.059 -0.036 0.000 1.247 194 L HN 0.490 nan 8.230 nan 0.000 0.416 195 I N 3.376 123.842 120.570 -0.174 0.000 2.355 195 I HA 0.339 4.510 4.170 0.001 0.000 0.288 195 I C -0.027 176.028 176.117 -0.103 0.000 0.999 195 I CA -0.739 60.449 61.300 -0.187 0.000 1.163 195 I CB 0.807 38.774 38.000 -0.056 0.000 1.316 195 I HN 0.546 nan 8.210 nan 0.000 0.454 213 L N 1.469 122.706 121.223 0.023 0.000 2.358 213 L HA 0.680 5.020 4.340 0.001 0.000 0.268 213 L C 1.288 178.185 176.870 0.044 0.000 1.032 213 L CA -0.674 54.186 54.840 0.034 0.000 0.805 213 L CB 1.917 43.996 42.059 0.034 0.000 1.253 213 L HN 0.863 nan 8.230 nan 0.000 0.452 214 S N 0.416 116.151 115.700 0.058 0.000 2.626 214 S HA 0.141 4.612 4.470 0.001 0.000 0.257 214 S C 1.048 175.685 174.600 0.060 0.000 1.288 214 S CA -0.177 58.062 58.200 0.066 0.000 0.980 214 S CB 0.563 63.816 63.200 0.089 0.000 0.975 214 S HN 0.572 nan 8.310 nan 0.000 0.577 215 L N 0.514 121.772 121.223 0.058 0.000 1.988 215 L HA 0.299 4.640 4.340 0.001 0.000 0.207 215 L C 2.164 179.069 176.870 0.058 0.000 1.071 215 L CA 1.827 56.696 54.840 0.050 0.000 0.744 215 L CB -1.434 40.650 42.059 0.041 0.000 0.893 215 L HN 0.713 nan 8.230 nan 0.000 0.433 216 G N -0.508 108.333 108.800 0.069 0.000 2.572 216 G HA2 0.015 3.976 3.960 0.001 0.000 0.216 216 G HA3 0.015 3.976 3.960 0.001 0.000 0.216 216 G C 1.395 176.359 174.900 0.107 0.000 1.133 216 G CA 0.684 45.828 45.100 0.074 0.000 0.791 216 G HN 0.287 nan 8.290 nan 0.000 0.538 217 V N 0.639 120.626 119.914 0.121 0.000 2.535 217 V HA -0.096 4.025 4.120 0.001 0.000 0.246 217 V C 3.031 179.188 176.094 0.104 0.000 1.045 217 V CA 2.104 64.484 62.300 0.134 0.000 1.058 217 V CB -0.579 31.313 31.823 0.116 0.000 0.689 217 V HN 0.310 nan 8.190 nan 0.000 0.461 218 T N -0.133 114.468 114.554 0.078 0.000 2.788 218 T HA -0.202 4.149 4.350 0.001 0.000 0.268 218 T C 1.928 176.667 174.700 0.064 0.000 1.044 218 T CA 1.456 63.593 62.100 0.062 0.000 1.139 218 T CB -0.178 68.716 68.868 0.043 0.000 0.867 218 T HN 0.456 nan 8.240 nan 0.000 0.454 219 K N 0.548 120.988 120.400 0.066 0.000 2.057 219 K HA 0.093 4.414 4.320 0.001 0.000 0.206 219 K C 2.214 178.865 176.600 0.084 0.000 1.050 219 K CA 0.892 57.217 56.287 0.062 0.000 0.935 219 K CB -0.238 32.293 32.500 0.052 0.000 0.715 219 K HN 0.281 nan 8.250 nan 0.000 0.439 220 L N 0.579 121.867 121.223 0.108 0.000 2.109 220 L HA -0.141 4.200 4.340 0.001 0.000 0.207 220 L C 2.191 179.172 176.870 0.184 0.000 1.086 220 L CA 0.684 55.608 54.840 0.141 0.000 0.760 220 L CB -0.234 41.920 42.059 0.158 0.000 0.910 220 L HN -0.027 nan 8.230 nan 0.000 0.437 221 V N -0.449 119.567 119.914 0.171 0.000 2.626 221 V HA -0.226 3.895 4.120 0.001 0.000 0.252 221 V C 2.234 178.426 176.094 0.162 0.000 1.067 221 V CA 1.428 63.847 62.300 0.197 0.000 1.081 221 V CB -0.431 31.471 31.823 0.131 0.000 0.686 221 V HN 0.439 nan 8.190 nan 0.000 0.468 222 E N 0.042 120.303 120.200 0.102 0.000 2.047 222 E HA -0.199 4.152 4.350 0.001 0.000 0.191 222 E C 2.475 179.107 176.600 0.055 0.000 0.987 222 E CA 0.973 57.405 56.400 0.052 0.000 0.799 222 E CB -0.159 29.562 29.700 0.034 0.000 0.752 222 E HN 0.409 nan 8.360 nan 0.000 0.449 223 R N 0.406 120.965 120.500 0.099 0.000 2.120 223 R HA -0.144 4.196 4.340 0.001 0.000 0.234 223 R C 2.149 178.538 176.300 0.149 0.000 1.123 223 R CA 1.220 57.380 56.100 0.100 0.000 0.975 223 R CB -0.208 30.159 30.300 0.111 0.000 0.866 223 R HN 0.432 nan 8.270 nan 0.000 0.446 224 W N 0.895 122.219 121.300 0.039 0.000 2.408 224 W HA -0.173 4.488 4.660 0.001 0.000 0.311 224 W C 1.472 177.996 176.519 0.008 0.000 1.190 224 W CA 0.874 58.246 57.345 0.046 0.000 1.321 224 W CB -0.405 29.109 29.460 0.090 0.000 1.143 224 W HN 0.027 nan 8.180 nan 0.000 0.501 225 I N 2.119 122.505 120.570 -0.307 0.000 2.194 225 I HA -0.422 3.748 4.170 0.001 0.000 0.246 225 I C 2.870 178.777 176.117 -0.350 0.000 1.093 225 I CA 2.093 63.142 61.300 -0.419 0.000 1.355 225 I CB -0.577 37.319 38.000 -0.173 0.000 1.046 225 I HN 0.080 nan 8.210 nan 0.000 0.413 226 S N 1.052 116.630 115.700 -0.203 0.000 2.380 226 S HA -0.208 4.263 4.470 0.001 0.000 0.217 226 S C 2.132 176.613 174.600 -0.197 0.000 1.036 226 S CA 1.826 59.935 58.200 -0.152 0.000 1.050 226 S CB -1.372 61.785 63.200 -0.073 0.000 1.016 226 S HN 0.376 nan 8.310 nan 0.000 0.419 227 V N 1.932 121.743 119.914 -0.172 0.000 2.469 227 V HA -0.131 3.989 4.120 0.001 0.000 0.251 227 V C 2.692 178.616 176.094 -0.284 0.000 1.064 227 V CA 2.258 64.470 62.300 -0.147 0.000 1.066 227 V CB -1.867 29.942 31.823 -0.023 0.000 0.667 227 V HN 0.807 nan 8.190 nan 0.000 0.461 228 S N 0.818 116.143 115.700 -0.625 0.000 2.395 228 S HA 0.210 4.681 4.470 0.001 0.000 0.225 228 S C 1.926 176.266 174.600 -0.434 0.000 1.027 228 S CA 1.036 58.747 58.200 -0.814 0.000 0.965 228 S CB -0.704 61.374 63.200 -1.869 0.000 0.812 228 S HN 2.049 nan 8.310 nan 0.000 0.482 229 G N 0.906 109.486 108.800 -0.367 0.000 2.221 229 G HA2 -0.287 3.674 3.960 0.001 0.000 0.265 229 G HA3 -0.287 3.674 3.960 0.001 0.000 0.265 229 G C 0.741 175.523 174.900 -0.196 0.000 1.041 229 G CA 0.645 45.611 45.100 -0.223 0.000 0.807 229 G HN 1.375 nan 8.290 nan 0.000 0.502 230 V N -2.602 117.159 119.914 -0.256 0.000 2.427 230 V HA 0.347 4.468 4.120 0.001 0.000 0.248 230 V C 2.078 178.102 176.094 -0.115 0.000 1.051 230 V CA 1.727 63.932 62.300 -0.158 0.000 1.048 230 V CB -0.909 30.827 31.823 -0.145 0.000 0.666 230 V HN 1.875 nan 8.190 nan 0.000 0.456 231 A N 0.744 123.486 122.820 -0.130 0.000 2.500 231 A HA 0.372 4.692 4.320 0.001 0.000 0.285 231 A C 0.643 178.179 177.584 -0.080 0.000 1.183 231 A CA 0.863 52.843 52.037 -0.094 0.000 0.851 231 A CB -0.497 18.448 19.000 -0.092 0.000 1.091 231 A HN 0.672 nan 8.150 nan 0.000 0.521 232 D N -0.368 119.993 120.400 -0.064 0.000 1.274 232 D HA 0.017 4.658 4.640 0.001 0.000 0.860 232 D C -0.930 175.343 176.300 -0.044 0.000 0.364 232 D CA 0.228 54.196 54.000 -0.053 0.000 1.382 232 D CB -0.135 40.632 40.800 -0.055 0.000 0.968 232 D HN 0.549 nan 8.370 nan 0.000 0.390 233 D N 0.366 120.737 120.400 -0.049 0.000 2.757 233 D HA 0.268 4.908 4.640 0.001 0.000 0.249 233 D C -1.822 174.443 176.300 -0.059 0.000 1.168 233 D CA -1.780 52.190 54.000 -0.049 0.000 0.870 233 D CB 2.895 43.667 40.800 -0.047 0.000 1.411 233 D HN -0.169 nan 8.370 nan 0.000 0.525 234 P HA -0.106 nan 4.420 nan 0.000 0.216 234 P C 0.511 177.760 177.300 -0.085 0.000 1.150 234 P CA 0.872 63.937 63.100 -0.059 0.000 0.837 234 P CB 0.517 32.191 31.700 -0.044 0.000 0.786 235 N N -0.668 117.973 118.700 -0.099 0.000 2.515 235 N HA -0.010 4.731 4.740 0.001 0.000 0.191 235 N C 0.385 175.752 175.510 -0.239 0.000 1.182 235 N CA 0.140 53.095 53.050 -0.159 0.000 0.879 235 N CB -0.798 37.614 38.487 -0.125 0.000 0.984 235 N HN 0.104 nan 8.380 nan 0.000 0.453 236 N N 0.529 119.133 118.700 -0.159 0.000 2.441 236 N HA -0.044 4.697 4.740 0.001 0.000 0.251 236 N C -0.391 175.012 175.510 -0.180 0.000 1.242 236 N CA 0.231 53.203 53.050 -0.129 0.000 0.898 236 N CB 0.249 38.712 38.487 -0.039 0.000 1.100 236 N HN 0.166 nan 8.380 nan 0.000 0.443 237 Y N 1.041 121.370 120.300 0.048 0.000 2.346 237 Y HA -0.010 4.541 4.550 0.001 0.000 0.330 237 Y C 1.535 177.477 175.900 0.069 0.000 1.178 237 Y CA -0.536 57.605 58.100 0.069 0.000 1.331 237 Y CB 0.650 39.171 38.460 0.101 0.000 1.253 237 Y HN 0.416 nan 8.280 nan 0.000 0.529 238 L N 2.446 123.776 121.223 0.178 0.000 2.079 238 L HA -0.076 4.264 4.340 0.001 0.000 0.210 238 L C -0.241 176.655 176.870 0.043 0.000 1.081 238 L CA 1.638 56.475 54.840 -0.005 0.000 0.752 238 L CB -0.417 41.524 42.059 -0.197 0.000 0.896 238 L HN 0.380 nan 8.230 nan 0.000 0.433 239 F N -0.348 119.806 119.950 0.340 0.000 2.458 239 F HA 0.490 5.018 4.527 0.001 0.000 0.336 239 F C 0.506 176.445 175.800 0.230 0.000 1.114 239 F CA -0.895 57.260 58.000 0.258 0.000 0.987 239 F CB 0.915 39.934 39.000 0.032 0.000 1.130 239 F HN 0.118 nan 8.300 nan 0.000 0.458 240 C N 1.215 120.809 119.300 0.490 0.000 3.236 240 C HA 0.762 5.222 4.460 0.001 0.000 0.312 240 C C -0.177 174.957 174.990 0.239 0.000 1.374 240 C CA -1.666 57.544 59.018 0.320 0.000 1.455 240 C CB 1.647 29.582 27.740 0.325 0.000 1.834 240 C HN 0.899 nan 8.230 nan 0.000 0.460 241 R N 0.453 121.042 120.500 0.149 0.000 2.811 241 R HA 0.496 4.837 4.340 0.001 0.000 0.265 241 R C -0.870 175.518 176.300 0.146 0.000 1.026 241 R CA 0.061 56.218 56.100 0.094 0.000 1.142 241 R CB 0.201 30.540 30.300 0.065 0.000 1.027 241 R HN 0.633 nan 8.270 nan 0.000 0.465 242 V N 2.656 122.627 119.914 0.095 0.000 2.524 242 V HA 0.309 4.430 4.120 0.001 0.000 0.297 242 V C 0.008 176.140 176.094 0.063 0.000 1.035 242 V CA -0.841 61.528 62.300 0.115 0.000 0.867 242 V CB 1.577 33.488 31.823 0.148 0.000 1.004 242 V HN 0.690 nan 8.190 nan 0.000 0.426 243 R N 2.509 123.045 120.500 0.060 0.000 2.583 243 R HA 0.315 4.656 4.340 0.001 0.000 0.268 243 R C 1.591 177.912 176.300 0.035 0.000 1.101 243 R CA -0.597 55.527 56.100 0.039 0.000 1.180 243 R CB 0.884 31.206 30.300 0.036 0.000 1.128 243 R HN 0.811 nan 8.270 nan 0.000 0.568 244 K N 0.910 121.324 120.400 0.025 0.000 2.218 244 K HA -0.216 4.104 4.320 0.001 0.000 0.205 244 K C 0.955 177.569 176.600 0.024 0.000 1.046 244 K CA 2.051 58.351 56.287 0.022 0.000 0.933 244 K CB -0.238 32.272 32.500 0.016 0.000 0.728 244 K HN 0.548 nan 8.250 nan 0.000 0.454 245 N N 1.006 119.722 118.700 0.026 0.000 2.309 245 N HA -0.086 4.655 4.740 0.001 0.000 0.182 245 N C 1.409 176.939 175.510 0.032 0.000 1.018 245 N CA 1.636 54.701 53.050 0.026 0.000 0.876 245 N CB -0.390 38.111 38.487 0.023 0.000 0.972 245 N HN 0.530 nan 8.380 nan 0.000 0.434 246 G N -1.468 107.357 108.800 0.042 0.000 2.179 246 G HA2 -0.196 3.764 3.960 0.001 0.000 0.220 246 G HA3 -0.196 3.764 3.960 0.001 0.000 0.220 246 G C -0.470 174.471 174.900 0.068 0.000 0.990 246 G CA 0.093 45.226 45.100 0.055 0.000 0.646 246 G HN 0.336 nan 8.290 nan 0.000 0.517 247 V N 1.194 121.143 119.914 0.058 0.000 2.617 247 V HA 0.782 4.902 4.120 0.001 0.000 0.298 247 V C 0.904 177.046 176.094 0.081 0.000 1.048 247 V CA 0.031 62.364 62.300 0.055 0.000 0.964 247 V CB 1.617 33.460 31.823 0.033 0.000 1.004 247 V HN 1.035 nan 8.190 nan 0.000 0.466 248 A N 3.646 126.514 122.820 0.081 0.000 2.302 248 A HA 0.818 5.138 4.320 0.001 0.000 0.285 248 A C 0.160 177.790 177.584 0.077 0.000 1.105 248 A CA -0.063 52.050 52.037 0.125 0.000 0.816 248 A CB 0.947 20.008 19.000 0.101 0.000 1.067 248 A HN 1.375 nan 8.150 nan 0.000 0.489 249 A N 3.275 126.160 122.820 0.108 0.000 2.709 249 A HA 0.651 4.972 4.320 0.001 0.000 0.332 249 A C -2.723 174.920 177.584 0.098 0.000 1.241 249 A CA -1.455 50.629 52.037 0.078 0.000 0.782 249 A CB -0.149 18.892 19.000 0.070 0.000 1.109 249 A HN 0.569 nan 8.150 nan 0.000 0.472 250 P HA 0.257 nan 4.420 nan 0.000 0.267 250 P C -0.045 177.307 177.300 0.086 0.000 1.200 250 P CA 0.421 63.569 63.100 0.080 0.000 0.772 250 P CB 0.914 32.623 31.700 0.015 0.000 0.855 251 S N 0.826 116.601 115.700 0.126 0.000 2.548 251 S HA 0.571 5.042 4.470 0.001 0.000 0.278 251 S C 0.180 174.882 174.600 0.170 0.000 1.150 251 S CA -0.094 58.186 58.200 0.133 0.000 0.907 251 S CB 0.889 64.179 63.200 0.150 0.000 1.108 251 S HN 0.325 nan 8.310 nan 0.000 0.459 252 A N 2.760 125.626 122.820 0.077 0.000 2.147 252 A HA 0.185 4.505 4.320 0.001 0.000 0.211 252 A C 1.874 179.524 177.584 0.110 0.000 1.160 252 A CA 1.381 53.399 52.037 -0.031 0.000 0.781 252 A CB -0.720 18.236 19.000 -0.074 0.000 0.842 252 A HN 1.161 nan 8.150 nan 0.000 0.475 253 T N -3.651 111.008 114.554 0.174 0.000 3.010 253 T HA 0.177 4.527 4.350 0.001 0.000 0.252 253 T C 0.943 175.780 174.700 0.228 0.000 1.047 253 T CA 0.892 63.097 62.100 0.175 0.000 1.140 253 T CB -0.199 68.726 68.868 0.096 0.000 0.885 253 T HN 0.272 nan 8.240 nan 0.000 0.464 254 S N 1.802 117.630 115.700 0.214 0.000 2.473 254 S HA 0.494 4.964 4.470 0.001 0.000 0.307 254 S C -0.683 173.930 174.600 0.021 0.000 1.094 254 S CA -0.949 57.308 58.200 0.096 0.000 1.070 254 S CB 1.236 64.472 63.200 0.061 0.000 1.019 254 S HN 0.650 nan 8.310 nan 0.000 0.480 255 Q N 3.908 123.555 119.800 -0.256 0.000 2.241 255 Q HA 0.556 4.897 4.340 0.001 0.000 0.262 255 Q C -0.683 175.208 176.000 -0.180 0.000 1.014 255 Q CA -1.025 54.507 55.803 -0.452 0.000 0.885 255 Q CB 0.960 29.116 28.738 -0.971 0.000 1.311 255 Q HN 0.640 nan 8.270 nan 0.000 0.461 256 L N 2.640 123.796 121.223 -0.112 0.000 2.540 256 L HA 0.025 4.365 4.340 0.001 0.000 0.276 256 L C 0.517 177.326 176.870 -0.102 0.000 1.212 256 L CA -0.052 54.739 54.840 -0.082 0.000 0.893 256 L CB 0.638 42.648 42.059 -0.082 0.000 1.138 256 L HN 0.860 nan 8.230 nan 0.000 0.491 257 S N 0.570 116.220 115.700 -0.084 0.000 2.579 257 S HA 0.016 4.486 4.470 0.001 0.000 0.275 257 S C 1.313 175.871 174.600 -0.071 0.000 1.345 257 S CA -0.212 57.950 58.200 -0.064 0.000 1.031 257 S CB 1.208 64.381 63.200 -0.045 0.000 0.892 257 S HN 0.777 nan 8.310 nan 0.000 0.529 258 T N -0.058 114.474 114.554 -0.037 0.000 2.881 258 T HA -0.133 4.218 4.350 0.001 0.000 0.270 258 T C 1.706 176.382 174.700 -0.040 0.000 1.068 258 T CA 1.020 63.104 62.100 -0.026 0.000 1.131 258 T CB -0.372 68.501 68.868 0.008 0.000 0.871 258 T HN 0.630 nan 8.240 nan 0.000 0.479 259 R N 2.051 122.528 120.500 -0.040 0.000 2.081 259 R HA 0.164 4.505 4.340 0.001 0.000 0.235 259 R C 2.599 178.855 176.300 -0.074 0.000 1.131 259 R CA 1.560 57.634 56.100 -0.044 0.000 0.960 259 R CB -1.154 29.127 30.300 -0.032 0.000 0.856 259 R HN 0.481 nan 8.270 nan 0.000 0.436 260 A N 0.371 123.128 122.820 -0.106 0.000 1.902 260 A HA -0.112 4.208 4.320 0.001 0.000 0.217 260 A C 2.212 179.631 177.584 -0.274 0.000 1.181 260 A CA 1.538 53.476 52.037 -0.164 0.000 0.623 260 A CB -0.624 18.275 19.000 -0.168 0.000 0.818 260 A HN 0.351 nan 8.150 nan 0.000 0.443 261 L N -0.837 120.195 121.223 -0.319 0.000 2.046 261 L HA -0.203 4.137 4.340 0.001 0.000 0.208 261 L C 2.571 179.313 176.870 -0.213 0.000 1.077 261 L CA 1.642 56.151 54.840 -0.552 0.000 0.747 261 L CB -0.707 41.146 42.059 -0.343 0.000 0.896 261 L HN 0.468 nan 8.230 nan 0.000 0.432 262 E N 0.250 120.453 120.200 0.006 0.000 2.085 262 E HA -0.184 4.167 4.350 0.001 0.000 0.194 262 E C 2.244 178.902 176.600 0.097 0.000 0.994 262 E CA 1.061 57.548 56.400 0.144 0.000 0.801 262 E CB -0.343 29.387 29.700 0.049 0.000 0.743 262 E HN 0.565 nan 8.360 nan 0.000 0.453 263 G N 1.359 110.142 108.800 -0.028 0.000 2.442 263 G HA2 -0.260 3.701 3.960 0.001 0.000 0.219 263 G HA3 -0.260 3.701 3.960 0.001 0.000 0.219 263 G C 1.588 176.457 174.900 -0.052 0.000 1.141 263 G CA 0.740 45.817 45.100 -0.039 0.000 0.763 263 G HN 0.139 nan 8.290 nan 0.000 0.554 264 I N -0.401 120.054 120.570 -0.192 0.000 2.226 264 I HA -0.126 4.044 4.170 0.001 0.000 0.245 264 I C 2.438 178.508 176.117 -0.078 0.000 1.100 264 I CA 0.828 61.977 61.300 -0.252 0.000 1.374 264 I CB -0.266 37.365 38.000 -0.616 0.000 1.057 264 I HN 0.052 nan 8.210 nan 0.000 0.413 265 F N 1.286 121.263 119.950 0.046 0.000 2.102 265 F HA -0.195 4.333 4.527 0.001 0.000 0.298 265 F C 2.541 178.516 175.800 0.292 0.000 1.105 265 F CA 1.588 59.682 58.000 0.158 0.000 1.239 265 F CB -0.583 38.501 39.000 0.139 0.000 0.991 265 F HN 0.057 nan 8.300 nan 0.000 0.474 266 E N -0.098 120.313 120.200 0.351 0.000 2.047 266 E HA -0.181 4.169 4.350 0.001 0.000 0.191 266 E C 2.414 179.151 176.600 0.229 0.000 0.987 266 E CA 1.080 57.621 56.400 0.235 0.000 0.799 266 E CB -0.429 29.337 29.700 0.111 0.000 0.752 266 E HN 0.342 nan 8.360 nan 0.000 0.449 267 A N 0.909 123.826 122.820 0.162 0.000 1.908 267 A HA -0.199 4.122 4.320 0.001 0.000 0.218 267 A C 2.361 180.061 177.584 0.193 0.000 1.181 267 A CA 1.981 54.095 52.037 0.127 0.000 0.627 267 A CB -0.966 18.067 19.000 0.055 0.000 0.818 267 A HN 0.210 nan 8.150 nan 0.000 0.445 268 T N -1.424 113.297 114.554 0.278 0.000 2.881 268 T HA -0.139 4.212 4.350 0.001 0.000 0.270 268 T C 1.830 176.889 174.700 0.600 0.000 1.068 268 T CA 1.361 63.706 62.100 0.409 0.000 1.131 268 T CB -0.384 68.748 68.868 0.441 0.000 0.871 268 T HN 0.662 nan 8.240 nan 0.000 0.479 269 H N 1.070 120.391 119.070 0.420 0.000 2.372 269 H HA 0.141 4.698 4.556 0.001 0.000 0.301 269 H C 2.642 178.036 175.328 0.110 0.000 1.065 269 H CA 1.157 57.232 56.048 0.044 0.000 1.364 269 H CB 0.085 29.667 29.762 -0.300 0.000 1.406 269 H HN 0.227 nan 8.280 nan 0.000 0.521 270 R N 0.889 121.504 120.500 0.192 0.000 2.081 270 R HA -0.105 4.236 4.340 0.001 0.000 0.235 270 R C 2.533 178.872 176.300 0.065 0.000 1.131 270 R CA 1.037 57.206 56.100 0.114 0.000 0.960 270 R CB -0.327 30.035 30.300 0.103 0.000 0.856 270 R HN 0.274 nan 8.270 nan 0.000 0.436 271 L N 1.214 122.488 121.223 0.084 0.000 1.978 271 L HA -0.251 4.089 4.340 0.001 0.000 0.218 271 L C 1.991 178.857 176.870 -0.007 0.000 1.075 271 L CA 2.071 56.943 54.840 0.052 0.000 0.767 271 L CB -0.834 41.278 42.059 0.088 0.000 0.890 271 L HN 0.361 nan 8.230 nan 0.000 0.434 272 I N -1.152 119.397 120.570 -0.034 0.000 2.094 272 I HA -0.330 3.840 4.170 0.001 0.000 0.234 272 I C 2.106 178.018 176.117 -0.342 0.000 1.063 272 I CA 1.431 62.587 61.300 -0.240 0.000 1.328 272 I CB -0.505 37.261 38.000 -0.390 0.000 1.058 272 I HN 0.189 nan 8.210 nan 0.000 0.400 273 Y N 1.250 121.404 120.300 -0.243 0.000 2.471 273 Y HA 0.334 4.885 4.550 0.001 0.000 0.286 273 Y C 1.259 177.088 175.900 -0.119 0.000 1.188 273 Y CA 0.253 58.215 58.100 -0.229 0.000 1.286 273 Y CB -0.576 37.623 38.460 -0.434 0.000 1.072 273 Y HN 0.325 nan 8.280 nan 0.000 0.517 274 G N 0.716 109.532 108.800 0.027 0.000 2.860 274 G HA2 -0.058 3.902 3.960 0.001 0.000 0.553 274 G HA3 -0.058 3.902 3.960 0.001 0.000 0.553 274 G C 0.059 174.993 174.900 0.058 0.000 1.439 274 G CA -0.936 44.184 45.100 0.034 0.000 0.879 274 G HN 0.718 nan 8.290 nan 0.000 0.545 275 A N 0.408 123.254 122.820 0.043 0.000 2.615 275 A HA 0.341 4.662 4.320 0.001 0.000 0.240 275 A C 1.106 178.719 177.584 0.049 0.000 1.003 275 A CA 1.922 53.984 52.037 0.041 0.000 0.778 275 A CB -0.076 18.940 19.000 0.026 0.000 0.907 275 A HN 1.776 nan 8.150 nan 0.000 0.507 276 K N 2.400 122.828 120.400 0.047 0.000 2.561 276 K HA -0.024 4.297 4.320 0.001 0.000 0.280 276 K C -0.416 176.195 176.600 0.018 0.000 0.975 276 K CA 0.355 56.663 56.287 0.035 0.000 1.024 276 K CB 0.151 32.650 32.500 -0.001 0.000 0.883 276 K HN 0.734 nan 8.250 nan 0.000 0.496 277 D N 3.084 123.490 120.400 0.010 0.000 2.703 277 D HA -0.122 4.519 4.640 0.001 0.000 0.225 277 D C 0.143 176.440 176.300 -0.005 0.000 1.119 277 D CA 0.468 54.468 54.000 0.001 0.000 0.845 277 D CB 0.265 41.055 40.800 -0.017 0.000 1.182 277 D HN 0.535 nan 8.370 nan 0.000 0.493 281 Q N -0.168 119.616 119.800 -0.026 0.000 2.633 281 Q HA 0.713 5.054 4.340 0.001 0.000 0.208 281 Q C -0.481 175.492 176.000 -0.045 0.000 1.010 281 Q CA -0.991 54.798 55.803 -0.024 0.000 0.982 281 Q CB 1.364 30.100 28.738 -0.003 0.000 1.334 281 Q HN 0.080 nan 8.270 nan 0.000 0.508 282 R N -0.886 119.596 120.500 -0.029 0.000 2.643 282 R HA 0.295 4.635 4.340 0.001 0.000 0.272 282 R C -1.011 175.294 176.300 0.007 0.000 0.995 282 R CA -0.693 55.338 56.100 -0.115 0.000 1.032 282 R CB 0.593 30.793 30.300 -0.166 0.000 1.126 282 R HN 0.755 nan 8.270 nan 0.000 0.505 283 Y N -0.414 119.844 120.300 -0.070 0.000 3.929 283 Y HA -0.226 4.325 4.550 0.002 0.000 0.225 283 Y C 0.824 176.641 175.900 -0.138 0.000 1.200 283 Y CA 0.110 58.156 58.100 -0.090 0.000 1.791 283 Y CB -2.009 36.419 38.460 -0.053 0.000 1.561 283 Y HN 0.593 nan 8.280 nan 0.000 0.657 284 L N -1.262 119.911 121.223 -0.083 0.000 2.558 284 L HA 0.387 4.728 4.340 0.001 0.000 0.225 284 L C 1.399 178.053 176.870 -0.361 0.000 1.128 284 L CA 0.711 55.463 54.840 -0.148 0.000 0.868 284 L CB 0.000 42.000 42.059 -0.099 0.000 1.006 284 L HN 0.415 nan 8.230 nan 0.000 0.454 285 A N -1.829 120.710 122.820 -0.468 0.000 2.552 285 A HA 0.556 4.877 4.320 0.001 0.000 0.288 285 A C -1.461 175.794 177.584 -0.548 0.000 1.193 285 A CA -0.647 50.797 52.037 -0.988 0.000 0.713 285 A CB 0.727 19.366 19.000 -0.602 0.000 1.305 285 A HN 0.001 nan 8.150 nan 0.000 0.424 286 W N 0.892 122.000 121.300 -0.320 0.000 2.126 286 W HA 0.512 5.173 4.660 0.001 0.000 0.346 286 W C 0.746 177.172 176.519 -0.155 0.000 1.279 286 W CA 0.515 57.785 57.345 -0.123 0.000 1.259 286 W CB 0.720 30.218 29.460 0.064 0.000 1.133 286 W HN 1.038 nan 8.180 nan 0.000 0.592 287 S N -1.100 114.538 115.700 -0.104 0.000 2.790 287 S HA 0.585 5.056 4.470 0.001 0.000 0.292 287 S C 0.793 175.057 174.600 -0.560 0.000 1.197 287 S CA -0.278 57.812 58.200 -0.182 0.000 0.851 287 S CB 1.051 64.187 63.200 -0.106 0.000 1.217 287 S HN 0.566 nan 8.310 nan 0.000 0.526 288 G N 0.485 109.149 108.800 -0.228 0.000 2.719 288 G HA2 -0.290 3.671 3.960 0.001 0.000 0.219 288 G HA3 -0.290 3.671 3.960 0.001 0.000 0.219 288 G C 1.088 175.843 174.900 -0.241 0.000 1.234 288 G CA 1.633 46.644 45.100 -0.149 0.000 0.788 288 G HN 0.916 nan 8.290 nan 0.000 0.619 289 H N 0.057 119.018 119.070 -0.182 0.000 2.546 289 H HA 0.080 4.637 4.556 0.002 0.000 0.277 289 H C 2.921 178.093 175.328 -0.261 0.000 1.004 289 H CA 0.230 56.182 56.048 -0.161 0.000 1.231 289 H CB 0.267 29.997 29.762 -0.053 0.000 1.382 289 H HN 0.338 nan 8.280 nan 0.000 0.580 290 S N 0.714 116.255 115.700 -0.266 0.000 2.380 290 S HA -0.295 4.176 4.470 0.001 0.000 0.229 290 S C 2.447 176.971 174.600 -0.126 0.000 1.043 290 S CA 1.128 59.204 58.200 -0.207 0.000 1.038 290 S CB -0.246 62.799 63.200 -0.258 0.000 0.872 290 S HN 0.599 nan 8.310 nan 0.000 0.456 291 A N 1.240 123.951 122.820 -0.181 0.000 1.930 291 A HA -0.055 4.266 4.320 0.001 0.000 0.217 291 A C 2.156 179.680 177.584 -0.100 0.000 1.175 291 A CA 1.236 53.297 52.037 0.040 0.000 0.627 291 A CB -0.396 18.673 19.000 0.115 0.000 0.815 291 A HN 0.399 nan 8.150 nan 0.000 0.443 292 R N -0.801 119.625 120.500 -0.124 0.000 2.062 292 R HA -0.070 4.270 4.340 0.001 0.000 0.231 292 R C 2.106 178.295 176.300 -0.185 0.000 1.136 292 R CA 1.521 57.541 56.100 -0.133 0.000 0.948 292 R CB -0.543 29.669 30.300 -0.145 0.000 0.845 292 R HN 0.356 nan 8.270 nan 0.000 0.430 293 V N 0.001 119.692 119.914 -0.372 0.000 2.255 293 V HA -0.207 3.913 4.120 0.001 0.000 0.247 293 V C 2.323 178.278 176.094 -0.231 0.000 1.051 293 V CA 2.242 64.206 62.300 -0.560 0.000 1.018 293 V CB -0.925 30.550 31.823 -0.580 0.000 0.641 293 V HN 0.616 nan 8.190 nan 0.000 0.445 294 G N -0.922 107.802 108.800 -0.127 0.000 2.432 294 G HA2 -0.164 3.796 3.960 0.001 0.000 0.219 294 G HA3 -0.164 3.796 3.960 0.001 0.000 0.219 294 G C 1.741 176.563 174.900 -0.129 0.000 1.135 294 G CA 1.035 46.107 45.100 -0.047 0.000 0.767 294 G HN 0.617 nan 8.290 nan 0.000 0.550 295 A N 1.377 124.022 122.820 -0.292 0.000 1.858 295 A HA 0.232 4.553 4.320 0.001 0.000 0.216 295 A C 2.842 180.306 177.584 -0.199 0.000 1.190 295 A CA 2.395 54.139 52.037 -0.489 0.000 0.617 295 A CB -0.945 17.748 19.000 -0.511 0.000 0.827 295 A HN 0.793 nan 8.150 nan 0.000 0.443 296 A N -0.484 122.286 122.820 -0.083 0.000 1.933 296 A HA -0.151 4.170 4.320 0.001 0.000 0.218 296 A C 2.228 179.796 177.584 -0.027 0.000 1.175 296 A CA 1.456 53.481 52.037 -0.020 0.000 0.628 296 A CB -0.484 18.523 19.000 0.013 0.000 0.814 296 A HN 0.550 nan 8.150 nan 0.000 0.444 297 R N -0.267 120.215 120.500 -0.028 0.000 2.091 297 R HA -0.165 4.175 4.340 0.001 0.000 0.238 297 R C 1.521 177.823 176.300 0.004 0.000 1.136 297 R CA 1.790 57.886 56.100 -0.008 0.000 0.959 297 R CB -0.484 29.816 30.300 0.001 0.000 0.856 297 R HN 0.511 nan 8.270 nan 0.000 0.437 298 D N 0.156 120.562 120.400 0.010 0.000 2.183 298 D HA -0.117 4.524 4.640 0.001 0.000 0.203 298 D C 1.737 178.053 176.300 0.027 0.000 0.969 298 D CA 0.880 54.903 54.000 0.039 0.000 0.842 298 D CB -0.054 40.803 40.800 0.095 0.000 0.957 298 D HN 0.095 nan 8.370 nan 0.000 0.484 299 M N 0.037 119.641 119.600 0.006 0.000 2.213 299 M HA -0.102 4.379 4.480 0.001 0.000 0.263 299 M C 1.771 178.076 176.300 0.007 0.000 1.062 299 M CA 1.349 56.654 55.300 0.008 0.000 1.105 299 M CB 0.195 32.795 32.600 -0.000 0.000 1.385 299 M HN 0.078 nan 8.290 nan 0.000 0.417 300 A N -0.566 122.252 122.820 -0.002 0.000 1.911 300 A HA -0.035 4.285 4.320 0.001 0.000 0.212 300 A C 2.088 179.672 177.584 -0.000 0.000 1.189 300 A CA 0.816 52.849 52.037 -0.007 0.000 0.639 300 A CB -0.524 18.463 19.000 -0.021 0.000 0.839 300 A HN 0.485 nan 8.150 nan 0.000 0.449 301 R N -0.123 120.380 120.500 0.005 0.000 2.127 301 R HA -0.135 4.206 4.340 0.001 0.000 0.238 301 R C 2.090 178.399 176.300 0.014 0.000 1.134 301 R CA 1.367 57.473 56.100 0.010 0.000 0.975 301 R CB -0.262 30.048 30.300 0.017 0.000 0.865 301 R HN 0.458 nan 8.270 nan 0.000 0.447 302 A N -0.053 122.779 122.820 0.019 0.000 2.067 302 A HA 0.159 4.480 4.320 0.001 0.000 0.217 302 A C 0.823 178.416 177.584 0.015 0.000 1.156 302 A CA 0.945 52.995 52.037 0.021 0.000 0.683 302 A CB -0.190 18.828 19.000 0.031 0.000 0.808 302 A HN 0.512 nan 8.150 nan 0.000 0.455 303 G N -1.563 107.243 108.800 0.010 0.000 3.292 303 G HA2 0.210 4.170 3.960 0.001 0.000 0.636 303 G HA3 0.210 4.170 3.960 0.001 0.000 0.636 303 G C -0.744 174.160 174.900 0.008 0.000 1.069 303 G CA 0.021 45.124 45.100 0.006 0.000 0.890 303 G HN 1.405 nan 8.290 nan 0.000 0.427 304 V N 2.588 122.505 119.914 0.005 0.000 3.204 304 V HA 0.808 4.929 4.120 0.001 0.000 0.298 304 V C 0.822 176.918 176.094 0.003 0.000 1.328 304 V CA 0.019 62.323 62.300 0.007 0.000 1.035 304 V CB 2.236 34.068 31.823 0.014 0.000 1.095 304 V HN 2.131 nan 8.190 nan 0.000 0.442 305 S N 4.668 120.371 115.700 0.004 0.000 2.561 305 S HA 0.096 4.567 4.470 0.001 0.000 0.294 305 S C 1.207 175.806 174.600 -0.002 0.000 1.294 305 S CA -0.292 57.908 58.200 0.000 0.000 1.055 305 S CB 0.326 63.528 63.200 0.004 0.000 0.819 305 S HN 0.573 nan 8.310 nan 0.000 0.503 306 I N 2.668 123.230 120.570 -0.014 0.000 2.226 306 I HA -0.031 4.140 4.170 0.001 0.000 0.245 306 I C -0.713 175.400 176.117 -0.007 0.000 1.100 306 I CA 0.541 61.825 61.300 -0.027 0.000 1.374 306 I CB -2.869 35.101 38.000 -0.051 0.000 1.057 306 I HN 0.492 nan 8.210 nan 0.000 0.413 307 P HA -0.134 nan 4.420 nan 0.000 0.228 307 P C 1.536 178.861 177.300 0.041 0.000 1.151 307 P CA 1.141 64.256 63.100 0.025 0.000 0.770 307 P CB 0.000 31.710 31.700 0.017 0.000 0.786 308 E N -0.325 119.896 120.200 0.034 0.000 2.051 308 E HA -0.090 4.261 4.350 0.001 0.000 0.189 308 E C 1.899 178.539 176.600 0.067 0.000 0.979 308 E CA 0.652 57.078 56.400 0.043 0.000 0.803 308 E CB -0.363 29.355 29.700 0.030 0.000 0.761 308 E HN 0.143 nan 8.360 nan 0.000 0.451 309 I N 0.715 121.324 120.570 0.064 0.000 2.163 309 I HA -0.336 3.835 4.170 0.001 0.000 0.243 309 I C 2.565 178.822 176.117 0.234 0.000 1.085 309 I CA 1.108 62.470 61.300 0.104 0.000 1.347 309 I CB -0.265 37.750 38.000 0.024 0.000 1.044 309 I HN 0.257 nan 8.210 nan 0.000 0.408 310 M N -0.264 119.452 119.600 0.194 0.000 2.080 310 M HA -0.269 4.212 4.480 0.001 0.000 0.260 310 M C 2.262 178.746 176.300 0.306 0.000 1.068 310 M CA 1.881 57.384 55.300 0.339 0.000 1.109 310 M CB -0.586 32.119 32.600 0.175 0.000 1.342 310 M HN 0.286 nan 8.290 nan 0.000 0.405 311 Q N -0.297 119.598 119.800 0.159 0.000 2.369 311 Q HA -0.036 4.305 4.340 0.001 0.000 0.206 311 Q C 2.132 178.170 176.000 0.063 0.000 0.963 311 Q CA 0.954 56.811 55.803 0.090 0.000 0.894 311 Q CB -0.090 28.683 28.738 0.060 0.000 0.965 311 Q HN 0.543 nan 8.270 nan 0.000 0.475 312 A N 0.765 123.643 122.820 0.098 0.000 1.841 312 A HA -0.088 4.232 4.320 0.001 0.000 0.214 312 A C 2.180 179.744 177.584 -0.033 0.000 1.195 312 A CA 1.662 53.732 52.037 0.055 0.000 0.611 312 A CB -0.960 18.096 19.000 0.094 0.000 0.835 312 A HN 0.447 nan 8.150 nan 0.000 0.443 313 G N -2.374 106.385 108.800 -0.069 0.000 2.813 313 G HA2 0.355 4.316 3.960 0.001 0.000 0.209 313 G HA3 0.355 4.316 3.960 0.001 0.000 0.209 313 G C 1.163 175.676 174.900 -0.645 0.000 1.150 313 G CA 0.670 45.397 45.100 -0.623 0.000 0.785 313 G HN 1.751 nan 8.290 nan 0.000 0.535 314 G N -1.481 107.155 108.800 -0.272 0.000 2.141 314 G HA2 -0.242 3.719 3.960 0.001 0.000 0.242 314 G HA3 -0.242 3.719 3.960 0.001 0.000 0.242 314 G C 0.467 175.285 174.900 -0.137 0.000 0.982 314 G CA -0.081 44.909 45.100 -0.183 0.000 0.662 314 G HN 0.260 nan 8.290 nan 0.000 0.527 315 W N 0.241 121.536 121.300 -0.010 0.000 2.112 315 W HA 0.446 5.106 4.660 0.001 0.000 0.349 315 W C 1.292 177.801 176.519 -0.016 0.000 1.289 315 W CA 1.178 58.513 57.345 -0.018 0.000 1.256 315 W CB 0.348 29.790 29.460 -0.030 0.000 1.148 315 W HN 0.418 nan 8.180 nan 0.000 0.590 316 T N -1.689 112.998 114.554 0.222 0.000 3.328 316 T HA 0.002 4.353 4.350 0.001 0.000 0.305 316 T C -0.377 174.370 174.700 0.078 0.000 0.939 316 T CA -0.501 61.670 62.100 0.119 0.000 0.950 316 T CB -0.453 68.458 68.868 0.073 0.000 1.182 316 T HN 0.338 nan 8.240 nan 0.000 0.545 317 N N 1.087 119.838 118.700 0.085 0.000 2.690 317 N HA 0.312 5.053 4.740 0.001 0.000 0.255 317 N C 0.818 176.297 175.510 -0.052 0.000 1.195 317 N CA -0.794 52.267 53.050 0.018 0.000 0.790 317 N CB 0.831 39.333 38.487 0.025 0.000 1.216 317 N HN -0.007 nan 8.380 nan 0.000 0.528 318 V N 0.420 120.282 119.914 -0.085 0.000 2.511 318 V HA -0.388 3.732 4.120 0.001 0.000 0.257 318 V C 1.894 177.842 176.094 -0.242 0.000 1.088 318 V CA 1.596 63.791 62.300 -0.175 0.000 1.098 318 V CB -0.731 31.014 31.823 -0.131 0.000 0.674 318 V HN 0.574 nan 8.190 nan 0.000 0.470 319 N N 0.558 119.150 118.700 -0.180 0.000 2.217 319 N HA -0.268 4.473 4.740 0.001 0.000 0.195 319 N C 1.631 176.956 175.510 -0.309 0.000 0.950 319 N CA 2.431 55.366 53.050 -0.193 0.000 0.910 319 N CB -0.362 38.045 38.487 -0.133 0.000 1.073 319 N HN 0.414 nan 8.380 nan 0.000 0.663 320 I N 0.313 120.637 120.570 -0.410 0.000 2.339 320 I HA -0.069 4.101 4.170 0.001 0.000 0.245 320 I C 2.502 178.001 176.117 -1.030 0.000 1.096 320 I CA 0.518 61.424 61.300 -0.656 0.000 1.408 320 I CB -1.321 36.389 38.000 -0.482 0.000 1.092 320 I HN -0.035 nan 8.210 nan 0.000 0.423 321 V N 1.452 120.747 119.914 -1.031 0.000 2.332 321 V HA -0.281 3.840 4.120 0.001 0.000 0.248 321 V C 2.606 178.396 176.094 -0.507 0.000 1.055 321 V CA 1.621 63.365 62.300 -0.926 0.000 1.038 321 V CB -0.204 31.054 31.823 -0.942 0.000 0.651 321 V HN 0.242 nan 8.190 nan 0.000 0.450 322 M N -0.231 119.127 119.600 -0.404 0.000 2.117 322 M HA -0.184 4.296 4.480 0.001 0.000 0.262 322 M C 2.059 178.223 176.300 -0.227 0.000 1.065 322 M CA 2.352 57.501 55.300 -0.252 0.000 1.114 322 M CB -1.784 30.695 32.600 -0.201 0.000 1.361 322 M HN 0.527 nan 8.290 nan 0.000 0.408 323 N N -0.583 117.929 118.700 -0.312 0.000 2.244 323 N HA -0.159 4.581 4.740 0.001 0.000 0.183 323 N C 1.455 176.884 175.510 -0.136 0.000 1.016 323 N CA 0.945 53.848 53.050 -0.244 0.000 0.866 323 N CB 0.102 38.405 38.487 -0.306 0.000 0.980 323 N HN 0.176 nan 8.380 nan 0.000 0.430 324 Y N 0.351 120.551 120.300 -0.167 0.000 2.220 324 Y HA 0.060 4.610 4.550 0.000 0.000 0.291 324 Y C 1.767 177.599 175.900 -0.114 0.000 1.129 324 Y CA 0.501 58.517 58.100 -0.140 0.000 1.161 324 Y CB -0.313 38.047 38.460 -0.168 0.000 0.997 324 Y HN 0.112 nan 8.280 nan 0.000 0.522 325 I N -0.111 120.470 120.570 0.017 0.000 3.578 325 I HA -0.087 4.084 4.170 0.001 0.000 0.295 325 I C 2.478 178.579 176.117 -0.027 0.000 1.280 325 I CA 0.342 61.632 61.300 -0.016 0.000 1.347 325 I CB -0.205 37.762 38.000 -0.055 0.000 1.051 325 I HN 0.091 nan 8.210 nan 0.000 0.460 326 R N 2.369 122.847 120.500 -0.037 0.000 2.120 326 R HA -0.184 4.156 4.340 0.001 0.000 0.234 326 R C 1.391 177.675 176.300 -0.027 0.000 1.123 326 R CA 1.865 57.939 56.100 -0.043 0.000 0.975 326 R CB -0.294 29.971 30.300 -0.057 0.000 0.866 326 R HN 0.420 nan 8.270 nan 0.000 0.446 327 N N 0.911 119.601 118.700 -0.016 0.000 2.362 327 N HA 0.014 4.755 4.740 0.001 0.000 0.211 327 N C -0.312 175.194 175.510 -0.006 0.000 1.170 327 N CA 0.068 53.112 53.050 -0.011 0.000 0.828 327 N CB -0.085 38.398 38.487 -0.007 0.000 1.034 327 N HN 0.206 nan 8.380 nan 0.000 0.475 328 L N 0.249 121.467 121.223 -0.008 0.000 2.307 328 L HA 0.227 4.568 4.340 0.001 0.000 0.282 328 L C 0.844 177.710 176.870 -0.007 0.000 1.051 328 L CA -0.662 54.175 54.840 -0.005 0.000 0.804 328 L CB 1.306 43.362 42.059 -0.005 0.000 1.197 328 L HN -0.032 nan 8.230 nan 0.000 0.431 329 D N 0.547 120.945 120.400 -0.003 0.000 2.271 329 D HA -0.162 4.479 4.640 0.001 0.000 0.207 329 D C 1.889 178.185 176.300 -0.007 0.000 0.983 329 D CA 1.712 55.709 54.000 -0.004 0.000 0.878 329 D CB 0.281 41.081 40.800 -0.001 0.000 0.920 329 D HN 0.670 nan 8.370 nan 0.000 0.479 330 S N 0.073 115.769 115.700 -0.008 0.000 2.481 330 S HA -0.067 4.403 4.470 0.001 0.000 0.231 330 S C 1.361 175.952 174.600 -0.016 0.000 0.996 330 S CA 0.527 58.721 58.200 -0.010 0.000 0.942 330 S CB 0.186 63.380 63.200 -0.009 0.000 0.768 330 S HN 0.070 nan 8.310 nan 0.000 0.520 331 E N 1.759 121.948 120.200 -0.018 0.000 2.465 331 E HA 0.098 4.449 4.350 0.001 0.000 0.195 331 E C 1.166 177.751 176.600 -0.023 0.000 1.028 331 E CA 0.552 56.937 56.400 -0.025 0.000 0.899 331 E CB 0.239 29.920 29.700 -0.032 0.000 1.032 331 E HN 0.844 nan 8.360 nan 0.000 0.468 332 T N -1.999 112.544 114.554 -0.018 0.000 3.160 332 T HA 0.263 4.614 4.350 0.001 0.000 0.257 332 T C 1.094 175.783 174.700 -0.017 0.000 1.147 332 T CA 0.366 62.456 62.100 -0.016 0.000 1.064 332 T CB 0.116 68.976 68.868 -0.012 0.000 0.949 332 T HN 0.227 nan 8.240 nan 0.000 0.526 333 G N 0.417 109.206 108.800 -0.018 0.000 2.795 333 G HA2 0.141 4.102 3.960 0.001 0.000 0.664 333 G HA3 0.141 4.102 3.960 0.001 0.000 0.664 333 G C 0.771 175.662 174.900 -0.015 0.000 1.381 333 G CA -0.444 44.645 45.100 -0.018 0.000 0.853 333 G HN 0.859 nan 8.290 nan 0.000 0.545 334 A N -0.512 122.299 122.820 -0.015 0.000 1.933 334 A HA 0.067 4.388 4.320 0.001 0.000 0.218 334 A C 2.593 180.170 177.584 -0.011 0.000 1.175 334 A CA 2.790 54.820 52.037 -0.012 0.000 0.628 334 A CB -0.333 18.659 19.000 -0.012 0.000 0.814 334 A HN 0.796 nan 8.150 nan 0.000 0.444 335 M N -0.522 119.071 119.600 -0.011 0.000 2.175 335 M HA -0.065 4.416 4.480 0.001 0.000 0.264 335 M C 2.179 178.474 176.300 -0.009 0.000 1.063 335 M CA 1.118 56.412 55.300 -0.010 0.000 1.119 335 M CB -1.281 31.313 32.600 -0.010 0.000 1.377 335 M HN 0.240 nan 8.290 nan 0.000 0.415 336 V N 0.113 120.021 119.914 -0.009 0.000 2.307 336 V HA -0.255 3.866 4.120 0.001 0.000 0.245 336 V C 2.553 178.643 176.094 -0.007 0.000 1.045 336 V CA 1.961 64.256 62.300 -0.008 0.000 1.024 336 V CB -0.838 30.980 31.823 -0.009 0.000 0.651 336 V HN 0.455 nan 8.190 nan 0.000 0.449 337 R N -0.065 120.430 120.500 -0.008 0.000 2.091 337 R HA -0.151 4.190 4.340 0.001 0.000 0.238 337 R C 2.252 178.548 176.300 -0.006 0.000 1.136 337 R CA 1.734 57.830 56.100 -0.007 0.000 0.959 337 R CB -0.296 30.000 30.300 -0.008 0.000 0.856 337 R HN 0.438 nan 8.270 nan 0.000 0.437 338 L N 0.372 121.591 121.223 -0.007 0.000 2.027 338 L HA -0.152 4.189 4.340 0.001 0.000 0.206 338 L C 2.484 179.351 176.870 -0.005 0.000 1.074 338 L CA 1.160 55.996 54.840 -0.006 0.000 0.745 338 L CB -0.381 41.675 42.059 -0.007 0.000 0.898 338 L HN 0.299 nan 8.230 nan 0.000 0.433 339 L N -0.382 120.838 121.223 -0.006 0.000 2.046 339 L HA -0.227 4.114 4.340 0.001 0.000 0.208 339 L C 2.414 179.281 176.870 -0.004 0.000 1.077 339 L CA 1.415 56.252 54.840 -0.005 0.000 0.747 339 L CB -0.407 41.649 42.059 -0.005 0.000 0.896 339 L HN 0.275 nan 8.230 nan 0.000 0.432 340 E N -0.250 119.948 120.200 -0.004 0.000 2.347 340 E HA -0.102 4.249 4.350 0.001 0.000 0.196 340 E C -0.084 176.514 176.600 -0.003 0.000 1.008 340 E CA 0.603 57.001 56.400 -0.003 0.000 0.852 340 E CB -0.055 29.643 29.700 -0.003 0.000 0.783 340 E HN 0.641 nan 8.360 nan 0.000 0.505 341 D N 0.000 120.398 120.400 -0.003 0.000 6.856 341 D HA 0.000 4.641 4.640 0.001 0.000 0.175 341 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 341 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683