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 1xo0_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 TLLKIAEIAR 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 0.000 174.610 174.600 0.016 0.000 1.055 20 S CA 0.000 58.203 58.200 0.005 0.000 1.107 20 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 21 D N 1.900 122.310 120.400 0.017 0.000 2.423 21 D HA 0.245 4.885 4.640 0.000 0.000 0.212 21 D C 1.627 177.943 176.300 0.027 0.000 1.060 21 D CA 0.838 54.850 54.000 0.021 0.000 0.872 21 D CB 0.176 40.986 40.800 0.016 0.000 1.012 21 D HN 0.699 nan 8.370 nan 0.000 0.503 22 E N 0.406 120.622 120.200 0.027 0.000 2.106 22 E HA -0.077 4.273 4.350 0.000 0.000 0.192 22 E C 1.981 178.607 176.600 0.044 0.000 0.984 22 E CA 0.611 57.030 56.400 0.033 0.000 0.806 22 E CB 0.118 29.835 29.700 0.028 0.000 0.750 22 E HN 0.027 nan 8.360 nan 0.000 0.458 23 V N 1.598 121.540 119.914 0.047 0.000 2.307 23 V HA -0.218 3.901 4.120 0.000 0.000 0.245 23 V C 2.539 178.675 176.094 0.070 0.000 1.045 23 V CA 1.653 63.994 62.300 0.069 0.000 1.024 23 V CB -0.444 31.428 31.823 0.081 0.000 0.651 23 V HN 0.233 nan 8.190 nan 0.000 0.449 24 R N -0.052 120.481 120.500 0.055 0.000 2.120 24 R HA -0.183 4.157 4.340 0.000 0.000 0.234 24 R C 2.426 178.752 176.300 0.044 0.000 1.123 24 R CA 1.565 57.690 56.100 0.042 0.000 0.975 24 R CB -0.213 30.104 30.300 0.029 0.000 0.866 24 R HN 0.394 nan 8.270 nan 0.000 0.446 25 K N 0.291 120.719 120.400 0.047 0.000 2.062 25 K HA -0.105 4.215 4.320 0.000 0.000 0.205 25 K C 1.569 178.211 176.600 0.070 0.000 1.051 25 K CA 1.195 57.514 56.287 0.053 0.000 0.941 25 K CB -0.057 32.471 32.500 0.047 0.000 0.719 25 K HN 0.156 nan 8.250 nan 0.000 0.440 26 N N 1.335 120.078 118.700 0.071 0.000 2.069 26 N HA -0.175 4.565 4.740 0.000 0.000 0.191 26 N C 1.792 177.364 175.510 0.104 0.000 1.031 26 N CA 0.915 54.016 53.050 0.085 0.000 0.852 26 N CB -0.401 38.133 38.487 0.079 0.000 1.018 26 N HN 0.081 nan 8.380 nan 0.000 0.423 27 L N 0.920 122.196 121.223 0.089 0.000 2.046 27 L HA 0.014 4.354 4.340 0.000 0.000 0.208 27 L C 2.292 179.248 176.870 0.145 0.000 1.077 27 L CA 1.251 56.149 54.840 0.096 0.000 0.747 27 L CB -0.879 41.199 42.059 0.032 0.000 0.896 27 L HN 0.179 nan 8.230 nan 0.000 0.432 28 M N -1.059 118.608 119.600 0.113 0.000 2.159 28 M HA -0.204 4.276 4.480 0.000 0.000 0.263 28 M C 1.648 178.065 176.300 0.195 0.000 1.063 28 M CA 1.403 56.785 55.300 0.137 0.000 1.110 28 M CB -0.259 32.391 32.600 0.085 0.000 1.374 28 M HN 0.140 nan 8.290 nan 0.000 0.411 29 D N -0.326 120.170 120.400 0.161 0.000 2.144 29 D HA -0.131 4.509 4.640 0.000 0.000 0.200 29 D C 1.909 178.339 176.300 0.216 0.000 0.978 29 D CA 1.079 55.175 54.000 0.159 0.000 0.833 29 D CB -0.119 40.755 40.800 0.124 0.000 0.961 29 D HN 0.311 nan 8.370 nan 0.000 0.470 30 M N -0.688 119.070 119.600 0.263 0.000 2.117 30 M HA -0.139 4.341 4.480 0.000 0.000 0.262 30 M C 1.952 178.541 176.300 0.482 0.000 1.065 30 M CA 1.044 56.566 55.300 0.371 0.000 1.114 30 M CB -0.200 32.584 32.600 0.308 0.000 1.361 30 M HN 0.015 nan 8.290 nan 0.000 0.408 31 F N 0.425 120.528 119.950 0.256 0.000 2.259 31 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 31 F C 2.478 178.323 175.800 0.074 0.000 1.088 31 F CA 1.395 59.477 58.000 0.137 0.000 1.358 31 F CB -0.325 38.694 39.000 0.032 0.000 1.040 31 F HN 0.029 nan 8.300 nan 0.000 0.505 32 R N 0.297 120.897 120.500 0.167 0.000 2.070 32 R HA -0.142 4.198 4.340 0.000 0.000 0.233 32 R C 0.290 176.570 176.300 -0.034 0.000 1.137 32 R CA 1.882 58.009 56.100 0.046 0.000 0.945 32 R CB -0.423 29.943 30.300 0.110 0.000 0.845 32 R HN 0.137 nan 8.270 nan 0.000 0.430 33 D N 0.408 120.844 120.400 0.060 0.000 3.168 33 D HA 0.075 4.715 4.640 0.000 0.000 0.255 33 D C 0.622 177.007 176.300 0.143 0.000 1.314 33 D CA -0.016 54.017 54.000 0.055 0.000 0.900 33 D CB 0.490 41.324 40.800 0.057 0.000 1.072 33 D HN 0.182 nan 8.370 nan 0.000 0.487 34 R N 0.177 120.723 120.500 0.077 0.000 2.103 34 R HA -0.130 4.210 4.340 0.000 0.000 0.242 34 R C 1.649 178.170 176.300 0.368 0.000 1.142 34 R CA 1.141 57.389 56.100 0.246 0.000 0.960 34 R CB 0.149 30.239 30.300 -0.351 0.000 0.858 34 R HN 0.187 nan 8.270 nan 0.000 0.439 35 Q N -0.480 119.379 119.800 0.099 0.000 2.576 35 Q HA -0.100 4.240 4.340 0.000 0.000 0.218 35 Q C 1.539 177.540 176.000 0.002 0.000 0.983 35 Q CA 1.056 56.895 55.803 0.059 0.000 0.920 35 Q CB 0.055 28.788 28.738 -0.007 0.000 0.973 35 Q HN 0.374 nan 8.270 nan 0.000 0.528 36 A N -0.393 122.374 122.820 -0.089 0.000 2.072 36 A HA 0.094 4.414 4.320 0.000 0.000 0.216 36 A C 0.437 177.650 177.584 -0.618 0.000 1.156 36 A CA 0.368 52.163 52.037 -0.403 0.000 0.701 36 A CB 0.160 18.790 19.000 -0.616 0.000 0.816 36 A HN 0.167 nan 8.150 nan 0.000 0.458 37 F N -0.948 119.061 119.950 0.099 0.000 2.538 37 F HA 0.515 5.042 4.527 -0.000 0.000 0.325 37 F C 0.886 176.740 175.800 0.091 0.000 1.066 37 F CA -0.773 57.238 58.000 0.019 0.000 0.946 37 F CB 1.410 40.292 39.000 -0.196 0.000 1.199 37 F HN -0.063 nan 8.300 nan 0.000 0.473 38 S N 0.594 116.427 115.700 0.222 0.000 2.579 38 S HA 0.038 4.508 4.470 0.000 0.000 0.275 38 S C 1.131 175.864 174.600 0.223 0.000 1.345 38 S CA -0.241 58.063 58.200 0.172 0.000 1.031 38 S CB 0.590 63.885 63.200 0.157 0.000 0.892 38 S HN 0.754 nan 8.310 nan 0.000 0.529 39 E N 1.971 122.236 120.200 0.109 0.000 2.204 39 E HA -0.194 4.156 4.350 0.000 0.000 0.195 39 E C 1.293 177.937 176.600 0.073 0.000 0.990 39 E CA 1.398 57.862 56.400 0.107 0.000 0.821 39 E CB -0.366 29.282 29.700 -0.086 0.000 0.750 39 E HN 0.776 nan 8.360 nan 0.000 0.477 40 H N 0.689 119.844 119.070 0.141 0.000 2.423 40 H HA 0.003 4.559 4.556 0.000 0.000 0.297 40 H C 1.950 177.319 175.328 0.068 0.000 1.075 40 H CA 1.753 57.856 56.048 0.092 0.000 1.342 40 H CB -0.201 29.598 29.762 0.062 0.000 1.395 40 H HN 0.247 nan 8.280 nan 0.000 0.530 41 T N 0.050 114.694 114.554 0.150 0.000 2.737 41 T HA -0.171 4.179 4.350 0.000 0.000 0.265 41 T C 1.919 176.573 174.700 -0.075 0.000 1.038 41 T CA 1.133 63.221 62.100 -0.020 0.000 1.144 41 T CB -0.425 68.372 68.868 -0.118 0.000 0.866 41 T HN 0.432 nan 8.240 nan 0.000 0.434 42 W N 1.696 123.011 121.300 0.026 0.000 2.355 42 W HA -0.093 4.567 4.660 0.000 0.000 0.309 42 W C 2.605 179.129 176.519 0.008 0.000 1.206 42 W CA 1.119 58.466 57.345 0.003 0.000 1.284 42 W CB -0.143 29.328 29.460 0.018 0.000 1.145 42 W HN 0.196 nan 8.180 nan 0.000 0.502 43 K N -0.433 120.134 120.400 0.277 0.000 2.063 43 K HA -0.235 4.085 4.320 0.000 0.000 0.208 43 K C 1.908 178.575 176.600 0.112 0.000 1.048 43 K CA 1.740 58.132 56.287 0.175 0.000 0.928 43 K CB -0.340 32.258 32.500 0.165 0.000 0.713 43 K HN -0.050 nan 8.250 nan 0.000 0.442 44 M N 0.749 120.398 119.600 0.081 0.000 2.349 44 M HA -0.000 4.480 4.480 0.000 0.000 0.266 44 M C 2.008 178.293 176.300 -0.025 0.000 1.076 44 M CA 0.936 56.245 55.300 0.015 0.000 1.126 44 M CB -0.701 31.899 32.600 -0.001 0.000 1.392 44 M HN 0.325 nan 8.290 nan 0.000 0.440 45 L N 0.010 121.224 121.223 -0.015 0.000 2.017 45 L HA -0.213 4.127 4.340 0.000 0.000 0.208 45 L C 2.020 178.897 176.870 0.013 0.000 1.073 45 L CA 1.380 56.198 54.840 -0.037 0.000 0.745 45 L CB -0.251 41.757 42.059 -0.084 0.000 0.894 45 L HN 0.247 nan 8.230 nan 0.000 0.432 46 L N -1.365 119.902 121.223 0.072 0.000 2.141 46 L HA -0.170 4.170 4.340 0.000 0.000 0.209 46 L C 2.711 179.581 176.870 0.000 0.000 1.094 46 L CA 1.086 55.956 54.840 0.049 0.000 0.763 46 L CB -0.674 41.438 42.059 0.088 0.000 0.908 46 L HN 0.240 nan 8.230 nan 0.000 0.437 47 S N -0.167 115.534 115.700 0.002 0.000 2.387 47 S HA -0.090 4.380 4.470 0.000 0.000 0.226 47 S C 1.951 176.523 174.600 -0.047 0.000 1.026 47 S CA 0.834 59.029 58.200 -0.009 0.000 0.972 47 S CB 0.006 63.206 63.200 0.001 0.000 0.814 47 S HN 0.168 nan 8.310 nan 0.000 0.477 48 V N 0.890 120.731 119.914 -0.122 0.000 2.379 48 V HA -0.154 3.966 4.120 0.000 0.000 0.245 48 V C 2.568 178.660 176.094 -0.003 0.000 1.044 48 V CA 1.616 63.795 62.300 -0.203 0.000 1.036 48 V CB -0.901 30.754 31.823 -0.280 0.000 0.664 48 V HN 0.630 nan 8.190 nan 0.000 0.453 49 C N -0.497 118.784 119.300 -0.031 0.000 2.425 49 C HA -0.137 4.323 4.460 0.000 0.000 0.277 49 C C 2.906 177.789 174.990 -0.178 0.000 1.280 49 C CA 0.975 59.936 59.018 -0.095 0.000 1.744 49 C CB -1.173 26.450 27.740 -0.195 0.000 1.989 49 C HN 0.487 nan 8.230 nan 0.000 0.491 50 R N 0.209 120.648 120.500 -0.102 0.000 2.066 50 R HA -0.129 4.211 4.340 0.000 0.000 0.232 50 R C 2.572 178.878 176.300 0.009 0.000 1.131 50 R CA 1.662 57.712 56.100 -0.083 0.000 0.955 50 R CB -0.437 29.848 30.300 -0.025 0.000 0.851 50 R HN 0.475 nan 8.270 nan 0.000 0.432 51 S N 0.073 115.853 115.700 0.133 0.000 2.348 51 S HA -0.174 4.296 4.470 0.000 0.000 0.221 51 S C 1.554 176.360 174.600 0.344 0.000 1.033 51 S CA 1.131 59.522 58.200 0.317 0.000 1.010 51 S CB -0.345 63.168 63.200 0.523 0.000 0.891 51 S HN 0.605 nan 8.310 nan 0.000 0.442 52 W N 2.012 123.291 121.300 -0.035 0.000 2.358 52 W HA -0.109 4.551 4.660 0.000 0.000 0.303 52 W C 2.123 178.573 176.519 -0.115 0.000 1.208 52 W CA 1.164 58.285 57.345 -0.374 0.000 1.274 52 W CB -0.639 28.603 29.460 -0.364 0.000 1.138 52 W HN 0.422 nan 8.180 nan 0.000 0.515 53 A N 1.167 123.816 122.820 -0.283 0.000 1.969 53 A HA -0.035 4.285 4.320 0.000 0.000 0.218 53 A C 2.142 179.565 177.584 -0.269 0.000 1.169 53 A CA 2.281 54.026 52.037 -0.486 0.000 0.635 53 A CB -1.166 17.405 19.000 -0.716 0.000 0.810 53 A HN 0.362 nan 8.150 nan 0.000 0.445 54 A N -1.531 121.219 122.820 -0.117 0.000 1.897 54 A HA -0.090 4.230 4.320 0.000 0.000 0.215 54 A C 1.972 179.527 177.584 -0.047 0.000 1.181 54 A CA 1.372 53.379 52.037 -0.050 0.000 0.620 54 A CB -0.859 18.166 19.000 0.041 0.000 0.821 54 A HN 0.843 nan 8.150 nan 0.000 0.443 55 W N 0.184 121.385 121.300 -0.166 0.000 2.358 55 W HA -0.228 4.432 4.660 0.000 0.000 0.303 55 W C 2.190 178.525 176.519 -0.306 0.000 1.208 55 W CA 1.764 58.975 57.345 -0.223 0.000 1.274 55 W CB -0.596 28.796 29.460 -0.115 0.000 1.138 55 W HN 0.338 nan 8.180 nan 0.000 0.515 56 C N 0.627 119.731 119.300 -0.326 0.000 2.429 56 C HA -0.168 4.292 4.460 0.000 0.000 0.277 56 C C 2.787 177.526 174.990 -0.418 0.000 1.262 56 C CA 1.581 60.294 59.018 -0.507 0.000 1.733 56 C CB -1.247 26.185 27.740 -0.513 0.000 2.010 56 C HN 0.369 nan 8.230 nan 0.000 0.483 57 K N 0.462 120.685 120.400 -0.295 0.000 2.057 57 K HA -0.145 4.175 4.320 0.000 0.000 0.206 57 K C 1.892 178.341 176.600 -0.253 0.000 1.050 57 K CA 1.201 57.360 56.287 -0.214 0.000 0.935 57 K CB -0.381 32.032 32.500 -0.146 0.000 0.715 57 K HN 0.430 nan 8.250 nan 0.000 0.439 58 L N 1.180 122.219 121.223 -0.307 0.000 2.450 58 L HA -0.067 4.273 4.340 0.000 0.000 0.224 58 L C 0.687 177.314 176.870 -0.404 0.000 1.149 58 L CA 1.546 56.201 54.840 -0.308 0.000 0.816 58 L CB -0.054 41.826 42.059 -0.298 0.000 0.932 58 L HN 0.159 nan 8.230 nan 0.000 0.449 59 N N 0.234 118.602 118.700 -0.554 0.000 2.197 59 N HA 0.076 4.816 4.740 0.000 0.000 0.228 59 N C -0.544 174.737 175.510 -0.382 0.000 1.212 59 N CA 0.058 52.768 53.050 -0.566 0.000 0.883 59 N CB 0.237 38.106 38.487 -1.029 0.000 1.107 59 N HN 0.257 nan 8.380 nan 0.000 0.519 60 N N 1.809 120.334 118.700 -0.292 0.000 2.688 60 N HA -0.190 4.550 4.740 0.000 0.000 0.258 60 N C -0.691 174.714 175.510 -0.174 0.000 1.016 60 N CA 0.948 53.884 53.050 -0.190 0.000 0.747 60 N CB -0.806 37.598 38.487 -0.139 0.000 0.895 60 N HN 0.418 nan 8.380 nan 0.000 0.543 61 R N 0.165 120.542 120.500 -0.205 0.000 2.888 61 R HA 0.407 4.747 4.340 0.000 0.000 0.266 61 R C 0.270 176.520 176.300 -0.085 0.000 1.020 61 R CA -0.907 55.113 56.100 -0.133 0.000 0.963 61 R CB 1.971 32.182 30.300 -0.149 0.000 1.197 61 R HN 0.029 nan 8.270 nan 0.000 0.481 62 K N 2.608 122.995 120.400 -0.021 0.000 2.312 62 K HA 0.076 4.396 4.320 0.000 0.000 0.287 62 K C 0.994 177.636 176.600 0.071 0.000 1.062 62 K CA -0.239 56.052 56.287 0.008 0.000 0.934 62 K CB 0.645 33.139 32.500 -0.011 0.000 1.027 62 K HN 0.691 nan 8.250 nan 0.000 0.478 63 W N 5.992 127.273 121.300 -0.032 0.000 2.678 63 W HA 0.016 4.676 4.660 -0.000 0.000 0.256 63 W C -0.770 176.077 176.519 0.547 0.000 1.280 63 W CA -0.145 57.220 57.345 0.034 0.000 1.345 63 W CB 0.041 29.372 29.460 -0.215 0.000 1.118 63 W HN 0.365 nan 8.180 nan 0.000 0.629 64 F N 2.713 122.340 119.950 -0.538 0.000 2.623 64 F HA 0.489 5.016 4.527 -0.000 0.000 0.323 64 F C -2.667 172.922 175.800 -0.352 0.000 1.158 64 F CA -2.486 55.161 58.000 -0.589 0.000 1.030 64 F CB 0.895 39.014 39.000 -1.467 0.000 1.280 64 F HN -0.368 nan 8.300 nan 0.000 0.474 65 P HA 0.392 nan 4.420 nan 0.000 0.272 65 P C -1.160 176.128 177.300 -0.019 0.000 1.223 65 P CA -0.351 62.274 63.100 -0.791 0.000 0.784 65 P CB 0.845 32.203 31.700 -0.570 0.000 0.923 66 A N 2.039 125.087 122.820 0.379 0.000 2.363 66 A HA 0.242 4.562 4.320 0.000 0.000 0.270 66 A C 0.204 177.874 177.584 0.144 0.000 1.121 66 A CA -0.313 51.948 52.037 0.372 0.000 0.800 66 A CB -0.059 19.103 19.000 0.271 0.000 1.052 66 A HN 0.422 nan 8.150 nan 0.000 0.493 67 E N 2.807 123.140 120.200 0.222 0.000 2.259 67 E HA 0.208 4.558 4.350 0.000 0.000 0.281 67 E C -1.747 174.921 176.600 0.115 0.000 1.027 67 E CA -1.949 54.527 56.400 0.127 0.000 0.838 67 E CB 1.066 30.855 29.700 0.147 0.000 1.066 67 E HN 0.349 nan 8.360 nan 0.000 0.401 68 P HA -0.182 nan 4.420 nan 0.000 0.215 68 P C 0.948 178.280 177.300 0.054 0.000 1.157 68 P CA 1.226 64.330 63.100 0.006 0.000 0.874 68 P CB 0.447 32.137 31.700 -0.016 0.000 0.790 69 E N -0.592 119.658 120.200 0.083 0.000 2.204 69 E HA -0.162 4.188 4.350 0.000 0.000 0.195 69 E C 1.532 178.239 176.600 0.178 0.000 0.990 69 E CA 1.040 57.504 56.400 0.106 0.000 0.821 69 E CB -0.691 29.069 29.700 0.099 0.000 0.750 69 E HN 0.329 nan 8.360 nan 0.000 0.477 70 D N 0.066 120.621 120.400 0.259 0.000 2.123 70 D HA -0.078 4.562 4.640 0.000 0.000 0.200 70 D C 2.119 178.650 176.300 0.385 0.000 0.976 70 D CA 0.495 54.768 54.000 0.455 0.000 0.831 70 D CB -0.074 41.082 40.800 0.593 0.000 0.974 70 D HN -0.018 nan 8.370 nan 0.000 0.469 71 V N 1.086 121.149 119.914 0.249 0.000 2.343 71 V HA -0.219 3.901 4.120 0.000 0.000 0.247 71 V C 2.550 178.658 176.094 0.023 0.000 1.051 71 V CA 1.596 63.899 62.300 0.006 0.000 1.036 71 V CB -0.423 31.291 31.823 -0.181 0.000 0.654 71 V HN 0.144 nan 8.190 nan 0.000 0.451 72 R N 0.103 120.624 120.500 0.034 0.000 2.081 72 R HA -0.201 4.139 4.340 0.000 0.000 0.235 72 R C 2.026 178.334 176.300 0.013 0.000 1.131 72 R CA 2.131 58.239 56.100 0.014 0.000 0.960 72 R CB -0.392 29.926 30.300 0.029 0.000 0.856 72 R HN 0.469 nan 8.270 nan 0.000 0.436 73 D N -0.419 120.015 120.400 0.057 0.000 2.117 73 D HA -0.201 4.439 4.640 0.000 0.000 0.197 73 D C 1.582 177.814 176.300 -0.115 0.000 0.987 73 D CA 1.155 55.204 54.000 0.082 0.000 0.829 73 D CB -0.405 40.587 40.800 0.319 0.000 0.961 73 D HN 0.298 nan 8.370 nan 0.000 0.460 74 Y N 1.439 121.374 120.300 -0.608 0.000 2.181 74 Y HA -0.129 4.421 4.550 0.000 0.000 0.288 74 Y C 2.136 177.889 175.900 -0.245 0.000 1.146 74 Y CA 1.250 58.876 58.100 -0.790 0.000 1.164 74 Y CB -0.459 37.626 38.460 -0.625 0.000 0.982 74 Y HN -0.077 nan 8.280 nan 0.000 0.515 75 L N -0.619 120.442 121.223 -0.270 0.000 2.093 75 L HA -0.222 4.118 4.340 0.000 0.000 0.208 75 L C 2.432 179.165 176.870 -0.227 0.000 1.085 75 L CA 1.125 55.781 54.840 -0.307 0.000 0.755 75 L CB -0.676 41.286 42.059 -0.161 0.000 0.904 75 L HN 0.262 nan 8.230 nan 0.000 0.435 76 L N -1.273 119.880 121.223 -0.116 0.000 2.201 76 L HA -0.234 4.106 4.340 0.000 0.000 0.212 76 L C 2.616 179.468 176.870 -0.030 0.000 1.105 76 L CA 1.034 55.841 54.840 -0.054 0.000 0.775 76 L CB -0.488 41.578 42.059 0.012 0.000 0.913 76 L HN 0.262 nan 8.230 nan 0.000 0.440 77 Y N 0.315 120.516 120.300 -0.165 0.000 2.263 77 Y HA -0.153 4.397 4.550 0.000 0.000 0.292 77 Y C 2.156 177.950 175.900 -0.176 0.000 1.130 77 Y CA 1.249 59.288 58.100 -0.102 0.000 1.179 77 Y CB -0.103 38.327 38.460 -0.049 0.000 0.998 77 Y HN -0.003 nan 8.280 nan 0.000 0.532 78 L N 0.325 121.259 121.223 -0.482 0.000 2.093 78 L HA -0.198 4.142 4.340 0.000 0.000 0.208 78 L C 2.709 179.343 176.870 -0.394 0.000 1.085 78 L CA 1.746 56.234 54.840 -0.586 0.000 0.755 78 L CB -0.636 41.038 42.059 -0.642 0.000 0.904 78 L HN 0.320 nan 8.230 nan 0.000 0.435 79 Q N 0.345 119.978 119.800 -0.278 0.000 2.079 79 Q HA -0.209 4.131 4.340 0.000 0.000 0.200 79 Q C 2.234 178.136 176.000 -0.163 0.000 0.974 79 Q CA 1.703 57.393 55.803 -0.188 0.000 0.840 79 Q CB -0.021 28.637 28.738 -0.132 0.000 0.898 79 Q HN 0.502 nan 8.270 nan 0.000 0.430 80 A N 0.789 123.515 122.820 -0.158 0.000 2.015 80 A HA -0.112 4.208 4.320 0.000 0.000 0.219 80 A C 1.940 179.431 177.584 -0.156 0.000 1.163 80 A CA 0.966 52.934 52.037 -0.114 0.000 0.646 80 A CB -0.328 18.643 19.000 -0.048 0.000 0.806 80 A HN 0.304 nan 8.150 nan 0.000 0.448 81 R N -1.452 118.886 120.500 -0.271 0.000 2.307 81 R HA 0.106 4.446 4.340 0.000 0.000 0.199 81 R C 1.213 177.407 176.300 -0.176 0.000 1.000 81 R CA 0.588 56.532 56.100 -0.261 0.000 1.023 81 R CB -0.140 29.915 30.300 -0.408 0.000 0.908 81 R HN 0.702 nan 8.270 nan 0.000 0.473 82 G N 0.746 109.450 108.800 -0.159 0.000 2.132 82 G HA2 -0.237 3.723 3.960 0.000 0.000 0.234 82 G HA3 -0.237 3.723 3.960 0.000 0.000 0.234 82 G C 0.091 174.919 174.900 -0.120 0.000 0.989 82 G CA -0.329 44.702 45.100 -0.117 0.000 0.676 82 G HN 0.131 nan 8.290 nan 0.000 0.522 83 L N 0.420 121.548 121.223 -0.159 0.000 2.464 83 L HA 0.608 4.948 4.340 0.000 0.000 0.264 83 L C 1.436 178.235 176.870 -0.119 0.000 1.199 83 L CA -0.222 54.530 54.840 -0.147 0.000 0.818 83 L CB 0.565 42.499 42.059 -0.208 0.000 1.102 83 L HN 0.351 nan 8.230 nan 0.000 0.473 84 A N 1.673 124.439 122.820 -0.090 0.000 2.386 84 A HA 0.223 4.543 4.320 0.000 0.000 0.246 84 A C 1.115 178.654 177.584 -0.075 0.000 1.089 84 A CA -0.431 51.566 52.037 -0.067 0.000 0.790 84 A CB 0.517 19.491 19.000 -0.043 0.000 1.042 84 A HN 0.573 nan 8.150 nan 0.000 0.497 85 V N 1.019 120.897 119.914 -0.059 0.000 2.515 85 V HA -0.166 3.954 4.120 0.000 0.000 0.250 85 V C 2.392 178.457 176.094 -0.048 0.000 1.058 85 V CA 2.357 64.622 62.300 -0.059 0.000 1.064 85 V CB -0.752 31.043 31.823 -0.047 0.000 0.675 85 V HN 0.948 nan 8.190 nan 0.000 0.461 86 K N -0.600 119.779 120.400 -0.034 0.000 2.217 86 K HA -0.090 4.230 4.320 0.000 0.000 0.202 86 K C 2.174 178.770 176.600 -0.006 0.000 1.051 86 K CA 1.421 57.697 56.287 -0.019 0.000 0.952 86 K CB -0.135 32.357 32.500 -0.013 0.000 0.736 86 K HN 0.450 nan 8.250 nan 0.000 0.453 87 T N 1.238 115.782 114.554 -0.016 0.000 2.812 87 T HA -0.028 4.322 4.350 0.000 0.000 0.264 87 T C 1.740 176.445 174.700 0.009 0.000 1.042 87 T CA 0.922 63.031 62.100 0.013 0.000 1.140 87 T CB -0.045 68.800 68.868 -0.038 0.000 0.870 87 T HN 0.127 nan 8.240 nan 0.000 0.445 88 I N 1.160 121.676 120.570 -0.091 0.000 2.252 88 I HA -0.180 3.990 4.170 0.000 0.000 0.245 88 I C 2.693 178.789 176.117 -0.036 0.000 1.102 88 I CA 1.288 62.505 61.300 -0.138 0.000 1.385 88 I CB -0.483 37.416 38.000 -0.167 0.000 1.064 88 I HN 0.290 nan 8.210 nan 0.000 0.414 89 Q N 0.244 120.031 119.800 -0.022 0.000 2.224 89 Q HA -0.272 4.068 4.340 0.000 0.000 0.203 89 Q C 2.123 178.137 176.000 0.023 0.000 0.970 89 Q CA 1.351 57.150 55.803 -0.007 0.000 0.865 89 Q CB -0.132 28.596 28.738 -0.016 0.000 0.922 89 Q HN 0.467 nan 8.270 nan 0.000 0.445 90 Q N 0.185 120.020 119.800 0.058 0.000 2.083 90 Q HA -0.156 4.184 4.340 0.000 0.000 0.198 90 Q C 1.643 177.691 176.000 0.081 0.000 0.969 90 Q CA 1.492 57.332 55.803 0.062 0.000 0.838 90 Q CB -0.089 28.695 28.738 0.077 0.000 0.900 90 Q HN 0.491 nan 8.270 nan 0.000 0.436 91 H N -0.508 118.561 119.070 -0.002 0.000 2.353 91 H HA -0.122 4.434 4.556 0.000 0.000 0.300 91 H C 1.944 177.279 175.328 0.012 0.000 1.090 91 H CA 1.470 57.545 56.048 0.044 0.000 1.327 91 H CB 0.094 29.904 29.762 0.080 0.000 1.383 91 H HN 0.308 nan 8.280 nan 0.000 0.508 92 L N 0.886 122.172 121.223 0.105 0.000 2.093 92 L HA -0.009 4.331 4.340 0.000 0.000 0.208 92 L C 2.477 179.338 176.870 -0.015 0.000 1.085 92 L CA 1.809 56.655 54.840 0.010 0.000 0.755 92 L CB -0.826 41.223 42.059 -0.017 0.000 0.904 92 L HN 0.174 nan 8.230 nan 0.000 0.435 93 G N -1.512 107.286 108.800 -0.004 0.000 2.421 93 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 93 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 93 G C 1.411 176.291 174.900 -0.034 0.000 1.143 93 G CA 0.332 45.420 45.100 -0.020 0.000 0.784 93 G HN 0.398 nan 8.290 nan 0.000 0.541 94 Q N -0.276 119.500 119.800 -0.039 0.000 2.123 94 Q HA 0.063 4.403 4.340 0.000 0.000 0.199 94 Q C 2.636 178.621 176.000 -0.025 0.000 0.966 94 Q CA 0.469 56.235 55.803 -0.061 0.000 0.845 94 Q CB -0.483 28.206 28.738 -0.082 0.000 0.907 94 Q HN 0.347 nan 8.270 nan 0.000 0.439 95 L N 1.536 122.748 121.223 -0.017 0.000 2.046 95 L HA -0.143 4.197 4.340 0.000 0.000 0.208 95 L C 1.805 178.746 176.870 0.119 0.000 1.077 95 L CA 1.522 56.376 54.840 0.023 0.000 0.747 95 L CB -1.132 40.834 42.059 -0.154 0.000 0.896 95 L HN 0.196 nan 8.230 nan 0.000 0.432 96 N N -1.087 117.624 118.700 0.020 0.000 2.120 96 N HA -0.202 4.538 4.740 0.000 0.000 0.188 96 N C 1.878 177.424 175.510 0.060 0.000 1.024 96 N CA 1.264 54.328 53.050 0.023 0.000 0.852 96 N CB -0.244 38.233 38.487 -0.017 0.000 1.003 96 N HN 0.344 nan 8.380 nan 0.000 0.424 97 M N -0.018 119.588 119.600 0.010 0.000 2.132 97 M HA -0.108 4.372 4.480 0.000 0.000 0.263 97 M C 1.877 178.164 176.300 -0.022 0.000 1.065 97 M CA 1.127 56.404 55.300 -0.038 0.000 1.122 97 M CB -0.060 32.460 32.600 -0.134 0.000 1.365 97 M HN 0.090 nan 8.290 nan 0.000 0.411 98 L N 0.150 121.379 121.223 0.009 0.000 2.079 98 L HA -0.227 4.113 4.340 0.000 0.000 0.210 98 L C 1.867 178.767 176.870 0.050 0.000 1.081 98 L CA 2.151 56.992 54.840 0.002 0.000 0.752 98 L CB -0.859 41.226 42.059 0.043 0.000 0.896 98 L HN 0.355 nan 8.230 nan 0.000 0.433 99 H N -1.218 117.925 119.070 0.123 0.000 2.343 99 H HA 0.003 4.559 4.556 0.000 0.000 0.303 99 H C 2.354 177.727 175.328 0.076 0.000 1.068 99 H CA 1.697 57.828 56.048 0.140 0.000 1.359 99 H CB -0.085 29.721 29.762 0.072 0.000 1.402 99 H HN 0.230 nan 8.280 nan 0.000 0.515 100 R N 0.859 121.457 120.500 0.164 0.000 2.105 100 R HA -0.096 4.244 4.340 0.000 0.000 0.239 100 R C 1.786 178.130 176.300 0.073 0.000 1.135 100 R CA 1.404 57.560 56.100 0.093 0.000 0.967 100 R CB 0.047 30.382 30.300 0.058 0.000 0.861 100 R HN 0.163 nan 8.270 nan 0.000 0.442 101 R N -0.815 119.719 120.500 0.056 0.000 2.275 101 R HA 0.129 4.469 4.340 0.000 0.000 0.199 101 R C 1.600 177.940 176.300 0.066 0.000 0.989 101 R CA 0.672 56.802 56.100 0.049 0.000 1.016 101 R CB 0.368 30.667 30.300 -0.001 0.000 0.918 101 R HN 0.082 nan 8.270 nan 0.000 0.473 102 S N -1.109 114.640 115.700 0.081 0.000 2.528 102 S HA 0.127 4.597 4.470 0.000 0.000 0.219 102 S C 1.140 175.796 174.600 0.093 0.000 0.985 102 S CA 0.734 58.996 58.200 0.104 0.000 0.914 102 S CB 0.909 64.221 63.200 0.185 0.000 0.776 102 S HN 0.633 nan 8.310 nan 0.000 0.526 103 G N 0.844 109.693 108.800 0.082 0.000 2.175 103 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 103 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 103 G C 0.012 174.949 174.900 0.061 0.000 0.982 103 G CA 0.039 45.178 45.100 0.065 0.000 0.641 103 G HN 0.420 nan 8.290 nan 0.000 0.527 104 L N 0.721 121.993 121.223 0.083 0.000 2.431 104 L HA 0.606 4.946 4.340 0.000 0.000 0.260 104 L C -1.872 175.054 176.870 0.094 0.000 1.098 104 L CA -2.487 52.403 54.840 0.083 0.000 0.800 104 L CB 0.735 42.859 42.059 0.109 0.000 1.210 104 L HN -0.123 nan 8.230 nan 0.000 0.465 105 P HA 0.248 nan 4.420 nan 0.000 0.279 105 P C -1.175 176.115 177.300 -0.017 0.000 1.239 105 P CA -0.499 62.611 63.100 0.016 0.000 0.789 105 P CB 0.543 32.235 31.700 -0.012 0.000 0.933 106 R N 4.138 124.618 120.500 -0.032 0.000 2.490 106 R HA 0.155 4.495 4.340 0.000 0.000 0.280 106 R C -1.463 174.735 176.300 -0.170 0.000 1.077 106 R CA -1.198 54.847 56.100 -0.091 0.000 1.065 106 R CB -0.392 29.884 30.300 -0.040 0.000 1.003 106 R HN 0.381 nan 8.270 nan 0.000 0.470 107 P HA -0.172 nan 4.420 nan 0.000 0.216 107 P C 0.772 177.992 177.300 -0.132 0.000 1.150 107 P CA 1.377 64.335 63.100 -0.238 0.000 0.843 107 P CB 0.233 31.761 31.700 -0.288 0.000 0.787 108 S N -1.030 114.607 115.700 -0.106 0.000 2.537 108 S HA -0.114 4.356 4.470 0.000 0.000 0.240 108 S C 1.265 175.833 174.600 -0.053 0.000 0.981 108 S CA 0.834 58.993 58.200 -0.068 0.000 0.948 108 S CB -0.959 62.209 63.200 -0.054 0.000 0.759 108 S HN 0.180 nan 8.310 nan 0.000 0.531 109 D N 1.431 121.796 120.400 -0.058 0.000 2.347 109 D HA 0.029 4.669 4.640 0.000 0.000 0.215 109 D C 0.913 177.191 176.300 -0.037 0.000 0.976 109 D CA 0.249 54.224 54.000 -0.041 0.000 0.884 109 D CB 0.078 40.854 40.800 -0.040 0.000 0.915 109 D HN 0.474 nan 8.370 nan 0.000 0.526 110 S N -0.531 115.143 115.700 -0.043 0.000 2.608 110 S HA 0.280 4.750 4.470 0.000 0.000 0.291 110 S C 1.041 175.626 174.600 -0.026 0.000 1.146 110 S CA -0.781 57.400 58.200 -0.032 0.000 1.043 110 S CB 2.142 65.322 63.200 -0.034 0.000 1.037 110 S HN -0.219 nan 8.310 nan 0.000 0.520 111 N N 1.538 120.228 118.700 -0.017 0.000 2.084 111 N HA -0.060 4.680 4.740 0.000 0.000 0.190 111 N C 2.053 177.555 175.510 -0.013 0.000 1.030 111 N CA 1.755 54.797 53.050 -0.014 0.000 0.849 111 N CB -1.181 37.301 38.487 -0.009 0.000 1.012 111 N HN 0.850 nan 8.380 nan 0.000 0.423 112 A N 0.369 123.184 122.820 -0.009 0.000 1.917 112 A HA -0.136 4.184 4.320 0.000 0.000 0.219 112 A C 2.478 180.055 177.584 -0.012 0.000 1.182 112 A CA 1.750 53.785 52.037 -0.004 0.000 0.633 112 A CB -0.763 18.241 19.000 0.007 0.000 0.819 112 A HN 0.148 nan 8.150 nan 0.000 0.448 113 V N 0.371 120.271 119.914 -0.023 0.000 2.446 113 V HA -0.160 3.960 4.120 0.000 0.000 0.244 113 V C 2.955 179.027 176.094 -0.036 0.000 1.039 113 V CA 2.090 64.369 62.300 -0.036 0.000 1.045 113 V CB -0.655 31.134 31.823 -0.056 0.000 0.681 113 V HN 0.812 nan 8.190 nan 0.000 0.459 114 S N 0.180 115.860 115.700 -0.033 0.000 2.382 114 S HA -0.124 4.346 4.470 0.000 0.000 0.228 114 S C 1.981 176.566 174.600 -0.025 0.000 1.027 114 S CA 1.428 59.610 58.200 -0.030 0.000 0.991 114 S CB -0.572 62.612 63.200 -0.026 0.000 0.823 114 S HN 0.493 nan 8.310 nan 0.000 0.469 115 L N 0.545 121.756 121.223 -0.021 0.000 2.109 115 L HA 0.072 4.412 4.340 0.000 0.000 0.207 115 L C 2.800 179.658 176.870 -0.019 0.000 1.086 115 L CA 0.856 55.686 54.840 -0.017 0.000 0.760 115 L CB -0.479 41.573 42.059 -0.012 0.000 0.910 115 L HN 0.298 nan 8.230 nan 0.000 0.437 116 V N -0.343 119.558 119.914 -0.021 0.000 2.548 116 V HA -0.278 3.842 4.120 0.000 0.000 0.249 116 V C 2.428 178.501 176.094 -0.035 0.000 1.055 116 V CA 1.466 63.752 62.300 -0.024 0.000 1.065 116 V CB 0.174 31.983 31.823 -0.023 0.000 0.681 116 V HN 0.379 nan 8.190 nan 0.000 0.462 117 M N 0.354 119.931 119.600 -0.038 0.000 2.086 117 M HA -0.135 4.345 4.480 0.000 0.000 0.261 117 M C 2.202 178.479 176.300 -0.038 0.000 1.067 117 M CA 2.198 57.471 55.300 -0.044 0.000 1.116 117 M CB -0.842 31.732 32.600 -0.042 0.000 1.348 117 M HN 0.268 nan 8.290 nan 0.000 0.407 118 R N -0.584 119.897 120.500 -0.031 0.000 2.081 118 R HA -0.179 4.161 4.340 0.000 0.000 0.235 118 R C 2.492 178.776 176.300 -0.027 0.000 1.131 118 R CA 1.912 57.995 56.100 -0.027 0.000 0.960 118 R CB -0.391 29.895 30.300 -0.023 0.000 0.856 118 R HN 0.457 nan 8.270 nan 0.000 0.436 119 R N 0.440 120.924 120.500 -0.026 0.000 2.092 119 R HA -0.085 4.255 4.340 0.000 0.000 0.231 119 R C 2.110 178.392 176.300 -0.030 0.000 1.119 119 R CA 1.576 57.662 56.100 -0.024 0.000 0.970 119 R CB -0.221 30.067 30.300 -0.020 0.000 0.864 119 R HN 0.315 nan 8.270 nan 0.000 0.440 120 I N 0.258 120.805 120.570 -0.038 0.000 2.252 120 I HA -0.225 3.945 4.170 0.000 0.000 0.245 120 I C 2.771 178.860 176.117 -0.046 0.000 1.102 120 I CA 1.055 62.326 61.300 -0.048 0.000 1.385 120 I CB -0.289 37.672 38.000 -0.065 0.000 1.064 120 I HN 0.227 nan 8.210 nan 0.000 0.414 121 R N 1.320 121.795 120.500 -0.042 0.000 2.073 121 R HA -0.190 4.150 4.340 0.000 0.000 0.234 121 R C 2.406 178.686 176.300 -0.033 0.000 1.134 121 R CA 1.520 57.597 56.100 -0.038 0.000 0.952 121 R CB -0.090 30.189 30.300 -0.035 0.000 0.850 121 R HN 0.124 nan 8.270 nan 0.000 0.433 122 K N 0.560 120.943 120.400 -0.029 0.000 2.009 122 K HA -0.199 4.121 4.320 0.000 0.000 0.210 122 K C 1.947 178.532 176.600 -0.025 0.000 1.049 122 K CA 2.203 58.475 56.287 -0.025 0.000 0.929 122 K CB -0.115 32.372 32.500 -0.022 0.000 0.714 122 K HN 0.405 nan 8.250 nan 0.000 0.440 123 E N 0.146 120.330 120.200 -0.026 0.000 2.150 123 E HA -0.155 4.195 4.350 0.000 0.000 0.193 123 E C 1.838 178.421 176.600 -0.028 0.000 0.985 123 E CA 0.902 57.286 56.400 -0.026 0.000 0.814 123 E CB -0.083 29.602 29.700 -0.026 0.000 0.752 123 E HN 0.256 nan 8.360 nan 0.000 0.466 124 N N 0.320 118.999 118.700 -0.034 0.000 2.135 124 N HA -0.093 4.647 4.740 0.000 0.000 0.186 124 N C 1.820 177.312 175.510 -0.030 0.000 1.027 124 N CA 0.613 53.642 53.050 -0.036 0.000 0.849 124 N CB -0.235 38.226 38.487 -0.044 0.000 1.002 124 N HN -0.058 nan 8.380 nan 0.000 0.425 125 V N 1.241 121.138 119.914 -0.029 0.000 2.407 125 V HA -0.182 3.938 4.120 0.000 0.000 0.248 125 V C 1.330 177.411 176.094 -0.022 0.000 1.055 125 V CA 1.588 63.873 62.300 -0.025 0.000 1.049 125 V CB -0.416 31.391 31.823 -0.025 0.000 0.662 125 V HN 0.233 nan 8.190 nan 0.000 0.455 126 D N 0.366 120.753 120.400 -0.021 0.000 2.178 126 D HA -0.036 4.604 4.640 0.000 0.000 0.202 126 D C 1.975 178.264 176.300 -0.018 0.000 0.974 126 D CA 1.373 55.362 54.000 -0.018 0.000 0.841 126 D CB -0.171 40.618 40.800 -0.018 0.000 0.953 126 D HN 0.447 nan 8.370 nan 0.000 0.478 127 A N -0.761 122.047 122.820 -0.020 0.000 2.259 127 A HA 0.442 4.762 4.320 0.000 0.000 0.208 127 A C 1.717 179.290 177.584 -0.018 0.000 1.201 127 A CA 1.119 53.145 52.037 -0.019 0.000 0.824 127 A CB -0.185 18.803 19.000 -0.021 0.000 0.838 127 A HN 0.263 nan 8.150 nan 0.000 0.485 128 G N -0.864 107.925 108.800 -0.018 0.000 2.218 128 G HA2 -0.229 3.732 3.960 0.000 0.000 0.216 128 G HA3 -0.229 3.732 3.960 0.000 0.000 0.216 128 G C 0.105 174.995 174.900 -0.017 0.000 0.994 128 G CA 0.195 45.286 45.100 -0.016 0.000 0.637 128 G HN 0.683 nan 8.290 nan 0.000 0.505 129 E N 0.449 120.637 120.200 -0.020 0.000 2.481 129 E HA 0.431 4.781 4.350 0.000 0.000 0.263 129 E C 0.231 176.821 176.600 -0.017 0.000 0.992 129 E CA 0.226 56.614 56.400 -0.020 0.000 0.938 129 E CB 0.283 29.967 29.700 -0.026 0.000 0.933 129 E HN 0.251 nan 8.360 nan 0.000 0.453 130 R N 1.506 121.998 120.500 -0.012 0.000 2.604 130 R HA 0.421 4.761 4.340 0.000 0.000 0.270 130 R C -1.549 174.750 176.300 -0.002 0.000 1.052 130 R CA -0.297 55.796 56.100 -0.011 0.000 0.902 130 R CB 1.863 32.156 30.300 -0.011 0.000 1.233 130 R HN 0.556 nan 8.270 nan 0.000 0.455 131 A N 3.885 126.701 122.820 -0.006 0.000 2.492 131 A HA 0.317 4.637 4.320 0.000 0.000 0.254 131 A C -0.240 177.353 177.584 0.016 0.000 1.091 131 A CA 0.075 52.115 52.037 0.006 0.000 0.768 131 A CB 0.065 19.060 19.000 -0.008 0.000 1.028 131 A HN 0.582 nan 8.150 nan 0.000 0.498 132 K N 1.161 121.598 120.400 0.061 0.000 2.117 132 K HA 0.439 4.759 4.320 0.000 0.000 0.240 132 K C 0.033 176.610 176.600 -0.040 0.000 1.031 132 K CA -0.405 55.913 56.287 0.053 0.000 0.909 132 K CB 0.641 33.266 32.500 0.209 0.000 1.097 132 K HN 0.920 nan 8.250 nan 0.000 0.492 133 Q N -0.946 118.691 119.800 -0.271 0.000 2.501 133 Q HA 0.607 4.947 4.340 0.000 0.000 0.288 133 Q C -1.313 174.118 176.000 -0.949 0.000 1.051 133 Q CA -1.159 54.416 55.803 -0.381 0.000 0.788 133 Q CB 1.540 30.232 28.738 -0.076 0.000 1.469 133 Q HN 0.581 nan 8.270 nan 0.000 0.416 134 A N 1.311 123.657 122.820 -0.790 0.000 2.520 134 A HA 0.221 4.541 4.320 0.000 0.000 0.235 134 A C -0.167 177.236 177.584 -0.301 0.000 1.065 134 A CA -0.391 51.239 52.037 -0.679 0.000 0.764 134 A CB -0.011 18.912 19.000 -0.128 0.000 1.002 134 A HN 0.650 nan 8.150 nan 0.000 0.502 135 L N 2.350 123.517 121.223 -0.093 0.000 2.534 135 L HA 0.397 4.737 4.340 0.000 0.000 0.271 135 L C 0.867 177.864 176.870 0.213 0.000 1.178 135 L CA 0.668 55.560 54.840 0.087 0.000 0.907 135 L CB -0.141 42.009 42.059 0.152 0.000 1.164 135 L HN 0.841 nan 8.230 nan 0.000 0.482 136 A N 5.508 128.431 122.820 0.172 0.000 2.477 136 A HA 0.239 4.559 4.320 0.000 0.000 0.246 136 A C -0.577 177.182 177.584 0.292 0.000 1.078 136 A CA -0.092 52.046 52.037 0.167 0.000 0.770 136 A CB -0.335 18.727 19.000 0.103 0.000 1.011 136 A HN 0.699 nan 8.150 nan 0.000 0.494 137 F N 2.199 122.099 119.950 -0.083 0.000 2.430 137 F HA 0.502 5.029 4.527 0.000 0.000 0.362 137 F C 0.043 175.776 175.800 -0.112 0.000 1.103 137 F CA -0.324 57.476 58.000 -0.334 0.000 1.045 137 F CB 0.953 39.575 39.000 -0.630 0.000 1.276 137 F HN 0.769 nan 8.300 nan 0.000 0.444 138 E N 2.572 122.575 120.200 -0.328 0.000 2.405 138 E HA 0.356 4.706 4.350 0.000 0.000 0.249 138 E C 0.704 176.944 176.600 -0.601 0.000 1.028 138 E CA -0.858 55.406 56.400 -0.228 0.000 0.897 138 E CB 0.806 30.479 29.700 -0.045 0.000 1.262 138 E HN 0.511 nan 8.360 nan 0.000 0.442 139 R N 0.103 120.385 120.500 -0.363 0.000 2.119 139 R HA -0.162 4.178 4.340 0.000 0.000 0.246 139 R C 1.777 177.906 176.300 -0.285 0.000 1.146 139 R CA 2.559 58.446 56.100 -0.356 0.000 0.962 139 R CB -1.035 29.246 30.300 -0.032 0.000 0.863 139 R HN 0.568 nan 8.270 nan 0.000 0.442 140 T N 0.898 115.330 114.554 -0.203 0.000 2.777 140 T HA -0.083 4.267 4.350 0.000 0.000 0.266 140 T C 1.112 175.694 174.700 -0.196 0.000 1.040 140 T CA 1.503 63.514 62.100 -0.149 0.000 1.141 140 T CB -0.300 68.529 68.868 -0.064 0.000 0.868 140 T HN 0.354 nan 8.240 nan 0.000 0.444 141 D N 0.610 120.826 120.400 -0.306 0.000 2.117 141 D HA -0.056 4.584 4.640 0.000 0.000 0.198 141 D C 1.818 177.832 176.300 -0.476 0.000 0.982 141 D CA 0.812 54.614 54.000 -0.331 0.000 0.828 141 D CB -0.320 40.149 40.800 -0.552 0.000 0.967 141 D HN 0.305 nan 8.370 nan 0.000 0.464 142 F N 2.417 121.797 119.950 -0.949 0.000 2.134 142 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 142 F C 1.648 177.287 175.800 -0.268 0.000 1.097 142 F CA 1.186 58.824 58.000 -0.603 0.000 1.264 142 F CB -0.227 38.333 39.000 -0.733 0.000 1.001 142 F HN -0.237 nan 8.300 nan 0.000 0.479 143 D N -0.091 120.039 120.400 -0.450 0.000 2.144 143 D HA -0.162 4.478 4.640 0.000 0.000 0.200 143 D C 2.255 178.389 176.300 -0.277 0.000 0.978 143 D CA 1.284 55.037 54.000 -0.412 0.000 0.833 143 D CB -0.366 40.290 40.800 -0.240 0.000 0.961 143 D HN 0.460 nan 8.370 nan 0.000 0.470 144 Q N -0.130 119.562 119.800 -0.181 0.000 2.123 144 Q HA -0.040 4.300 4.340 0.000 0.000 0.199 144 Q C 2.252 178.211 176.000 -0.069 0.000 0.966 144 Q CA 0.618 56.363 55.803 -0.097 0.000 0.845 144 Q CB 0.223 28.938 28.738 -0.039 0.000 0.907 144 Q HN 0.145 nan 8.270 nan 0.000 0.439 145 V N 0.832 120.719 119.914 -0.044 0.000 2.379 145 V HA -0.231 3.889 4.120 0.000 0.000 0.245 145 V C 2.317 178.382 176.094 -0.048 0.000 1.044 145 V CA 1.868 64.190 62.300 0.036 0.000 1.036 145 V CB -0.464 31.476 31.823 0.196 0.000 0.664 145 V HN 0.301 nan 8.190 nan 0.000 0.453 146 R N 1.021 121.399 120.500 -0.204 0.000 2.096 146 R HA -0.175 4.165 4.340 0.000 0.000 0.235 146 R C 2.525 178.737 176.300 -0.147 0.000 1.127 146 R CA 1.968 57.926 56.100 -0.238 0.000 0.968 146 R CB -0.446 29.536 30.300 -0.531 0.000 0.861 146 R HN 0.624 nan 8.270 nan 0.000 0.440 147 S N 0.052 115.663 115.700 -0.148 0.000 2.399 147 S HA -0.123 4.347 4.470 0.000 0.000 0.231 147 S C 1.920 176.485 174.600 -0.057 0.000 1.022 147 S CA 1.145 59.287 58.200 -0.096 0.000 0.983 147 S CB -0.253 62.891 63.200 -0.094 0.000 0.803 147 S HN 0.398 nan 8.310 nan 0.000 0.480 148 L N -0.219 120.977 121.223 -0.045 0.000 2.145 148 L HA 0.277 4.617 4.340 0.000 0.000 0.201 148 L C 2.804 179.669 176.870 -0.008 0.000 1.075 148 L CA 0.921 55.748 54.840 -0.023 0.000 0.773 148 L CB -0.293 41.757 42.059 -0.015 0.000 0.936 148 L HN 0.289 nan 8.230 nan 0.000 0.451 149 M N -0.901 118.699 119.600 0.001 0.000 2.492 149 M HA -0.113 4.367 4.480 0.000 0.000 0.262 149 M C 1.893 178.204 176.300 0.017 0.000 1.090 149 M CA 0.845 56.156 55.300 0.019 0.000 1.110 149 M CB -0.085 32.538 32.600 0.038 0.000 1.407 149 M HN 0.181 nan 8.290 nan 0.000 0.470 150 E N 1.037 121.236 120.200 -0.003 0.000 2.130 150 E HA -0.207 4.143 4.350 0.000 0.000 0.196 150 E C 1.052 177.660 176.600 0.013 0.000 0.998 150 E CA 1.045 57.445 56.400 -0.000 0.000 0.806 150 E CB 0.093 29.778 29.700 -0.025 0.000 0.738 150 E HN 0.536 nan 8.360 nan 0.000 0.459 151 N N 0.151 118.856 118.700 0.008 0.000 2.398 151 N HA -0.031 4.709 4.740 0.000 0.000 0.188 151 N C 0.125 175.648 175.510 0.021 0.000 1.122 151 N CA 0.100 53.158 53.050 0.012 0.000 0.866 151 N CB 0.614 39.103 38.487 0.004 0.000 0.970 151 N HN -0.091 nan 8.380 nan 0.000 0.462 152 S N 0.396 116.114 115.700 0.029 0.000 2.586 152 S HA 0.150 4.620 4.470 0.000 0.000 0.274 152 S C 0.498 175.127 174.600 0.048 0.000 1.281 152 S CA -0.429 57.793 58.200 0.037 0.000 1.035 152 S CB 1.206 64.430 63.200 0.041 0.000 0.962 152 S HN 0.042 nan 8.310 nan 0.000 0.512 153 D N 2.024 122.452 120.400 0.047 0.000 2.417 153 D HA 0.129 4.769 4.640 0.000 0.000 0.207 153 D C 0.202 176.541 176.300 0.065 0.000 1.075 153 D CA 0.109 54.141 54.000 0.053 0.000 0.851 153 D CB 0.250 41.074 40.800 0.039 0.000 0.976 153 D HN 0.470 nan 8.370 nan 0.000 0.505 154 R N 0.548 121.087 120.500 0.065 0.000 2.570 154 R HA 0.020 4.360 4.340 0.000 0.000 0.277 154 R C 1.319 177.686 176.300 0.111 0.000 1.039 154 R CA -0.251 55.894 56.100 0.075 0.000 1.065 154 R CB 0.900 31.238 30.300 0.062 0.000 0.964 154 R HN 0.051 nan 8.270 nan 0.000 0.428 155 C N 2.479 121.858 119.300 0.132 0.000 2.429 155 C HA -0.136 4.324 4.460 0.000 0.000 0.277 155 C C 2.539 177.666 174.990 0.227 0.000 1.262 155 C CA 0.955 60.104 59.018 0.219 0.000 1.733 155 C CB -0.572 27.295 27.740 0.211 0.000 2.010 155 C HN 0.767 nan 8.230 nan 0.000 0.483 156 Q N 0.253 120.134 119.800 0.136 0.000 2.014 156 Q HA -0.207 4.133 4.340 0.000 0.000 0.207 156 Q C 1.830 177.857 176.000 0.044 0.000 0.993 156 Q CA 2.216 58.063 55.803 0.072 0.000 0.850 156 Q CB -0.468 28.298 28.738 0.046 0.000 0.916 156 Q HN 0.689 nan 8.270 nan 0.000 0.417 157 D N 0.201 120.638 120.400 0.062 0.000 2.123 157 D HA -0.142 4.498 4.640 0.000 0.000 0.196 157 D C 1.957 178.301 176.300 0.075 0.000 0.992 157 D CA 0.914 54.947 54.000 0.056 0.000 0.833 157 D CB -0.295 40.539 40.800 0.058 0.000 0.954 157 D HN 0.261 nan 8.370 nan 0.000 0.455 158 I N 0.567 121.213 120.570 0.127 0.000 2.286 158 I HA -0.210 3.960 4.170 0.000 0.000 0.248 158 I C 2.616 178.834 176.117 0.167 0.000 1.115 158 I CA 0.826 62.237 61.300 0.186 0.000 1.392 158 I CB -0.064 38.099 38.000 0.271 0.000 1.065 158 I HN -0.088 nan 8.210 nan 0.000 0.418 159 R N 0.842 121.367 120.500 0.042 0.000 2.062 159 R HA -0.152 4.188 4.340 0.000 0.000 0.229 159 R C 2.110 178.265 176.300 -0.241 0.000 1.128 159 R CA 1.656 57.488 56.100 -0.446 0.000 0.960 159 R CB -0.164 29.600 30.300 -0.894 0.000 0.855 159 R HN 0.309 nan 8.270 nan 0.000 0.432 160 N N 1.103 119.714 118.700 -0.148 0.000 2.104 160 N HA -0.190 4.550 4.740 0.000 0.000 0.190 160 N C 1.621 177.124 175.510 -0.013 0.000 1.024 160 N CA 0.941 53.932 53.050 -0.099 0.000 0.853 160 N CB -0.383 38.064 38.487 -0.066 0.000 1.008 160 N HN 0.163 nan 8.380 nan 0.000 0.424 161 L N 0.877 122.121 121.223 0.035 0.000 2.056 161 L HA 0.055 4.395 4.340 0.000 0.000 0.207 161 L C 2.024 178.966 176.870 0.120 0.000 1.078 161 L CA 1.345 56.243 54.840 0.096 0.000 0.749 161 L CB -1.000 41.125 42.059 0.110 0.000 0.901 161 L HN 0.139 nan 8.230 nan 0.000 0.433 162 A N -1.032 121.864 122.820 0.126 0.000 1.933 162 A HA -0.256 4.064 4.320 0.000 0.000 0.218 162 A C 2.248 179.938 177.584 0.177 0.000 1.175 162 A CA 1.761 53.914 52.037 0.193 0.000 0.628 162 A CB -1.089 18.063 19.000 0.254 0.000 0.814 162 A HN 0.545 nan 8.150 nan 0.000 0.444 163 F N 0.633 120.490 119.950 -0.155 0.000 2.113 163 F HA -0.101 4.426 4.527 0.000 0.000 0.297 163 F C 1.818 177.375 175.800 -0.404 0.000 1.103 163 F CA 1.632 59.320 58.000 -0.520 0.000 1.248 163 F CB -0.440 37.985 39.000 -0.958 0.000 0.999 163 F HN 0.125 nan 8.300 nan 0.000 0.475 164 L N 0.269 121.127 121.223 -0.609 0.000 2.079 164 L HA -0.168 4.173 4.340 0.000 0.000 0.210 164 L C 2.776 179.319 176.870 -0.544 0.000 1.081 164 L CA 1.392 55.783 54.840 -0.749 0.000 0.752 164 L CB -1.525 40.327 42.059 -0.345 0.000 0.896 164 L HN 0.411 nan 8.230 nan 0.000 0.433 165 G N -0.012 108.614 108.800 -0.289 0.000 2.404 165 G HA2 -0.185 3.775 3.960 0.000 0.000 0.215 165 G HA3 -0.185 3.775 3.960 0.000 0.000 0.215 165 G C 1.591 176.327 174.900 -0.274 0.000 1.174 165 G CA 0.477 45.374 45.100 -0.338 0.000 0.780 165 G HN 0.258 nan 8.290 nan 0.000 0.537 166 I N 1.354 121.812 120.570 -0.187 0.000 2.286 166 I HA -0.175 3.995 4.170 0.000 0.000 0.248 166 I C 3.278 179.247 176.117 -0.246 0.000 1.115 166 I CA 0.887 62.109 61.300 -0.131 0.000 1.392 166 I CB -0.149 37.864 38.000 0.021 0.000 1.065 166 I HN 0.255 nan 8.210 nan 0.000 0.418 167 A N 0.116 122.669 122.820 -0.446 0.000 1.902 167 A HA -0.294 4.026 4.320 0.000 0.000 0.217 167 A C 2.268 179.697 177.584 -0.259 0.000 1.181 167 A CA 1.699 53.482 52.037 -0.422 0.000 0.623 167 A CB -0.967 17.625 19.000 -0.680 0.000 0.818 167 A HN 0.529 nan 8.150 nan 0.000 0.443 168 Y N 0.405 120.486 120.300 -0.364 0.000 2.286 168 Y HA -0.078 4.472 4.550 -0.000 0.000 0.293 168 Y C 2.152 177.914 175.900 -0.230 0.000 1.124 168 Y CA 1.661 59.602 58.100 -0.264 0.000 1.178 168 Y CB -0.411 37.850 38.460 -0.333 0.000 1.010 168 Y HN 0.473 nan 8.280 nan 0.000 0.536 169 N N -1.253 117.285 118.700 -0.271 0.000 2.216 169 N HA -0.152 4.588 4.740 0.000 0.000 0.183 169 N C 1.471 176.851 175.510 -0.218 0.000 1.017 169 N CA 1.638 54.554 53.050 -0.224 0.000 0.861 169 N CB -0.017 38.408 38.487 -0.102 0.000 0.986 169 N HN 0.479 nan 8.380 nan 0.000 0.428 170 T N -2.410 112.023 114.554 -0.202 0.000 3.014 170 T HA 0.174 4.524 4.350 0.000 0.000 0.250 170 T C 0.944 175.515 174.700 -0.216 0.000 1.060 170 T CA -0.032 61.963 62.100 -0.175 0.000 1.040 170 T CB 0.250 69.041 68.868 -0.127 0.000 0.971 170 T HN 0.120 nan 8.240 nan 0.000 0.497 171 L N -0.369 120.702 121.223 -0.254 0.000 4.496 171 L HA -0.119 4.221 4.340 0.000 0.000 0.419 171 L C 0.271 176.971 176.870 -0.283 0.000 1.139 171 L CA 0.357 55.030 54.840 -0.278 0.000 0.975 171 L CB -2.102 39.785 42.059 -0.286 0.000 2.099 171 L HN 0.459 nan 8.230 nan 0.000 0.818 172 L N 0.008 121.100 121.223 -0.219 0.000 2.456 172 L HA 0.094 4.434 4.340 0.000 0.000 0.272 172 L C 1.197 177.977 176.870 -0.150 0.000 1.189 172 L CA -0.094 54.643 54.840 -0.172 0.000 0.846 172 L CB 0.456 42.453 42.059 -0.103 0.000 1.111 172 L HN 0.004 nan 8.230 nan 0.000 0.475 173 K N 1.632 121.965 120.400 -0.111 0.000 2.276 173 K HA 0.059 4.379 4.320 0.000 0.000 0.259 173 K C 1.251 177.874 176.600 0.038 0.000 1.001 173 K CA -0.030 56.231 56.287 -0.042 0.000 0.927 173 K CB 0.621 33.144 32.500 0.038 0.000 0.969 173 K HN 0.520 nan 8.250 nan 0.000 0.490 174 I N -0.796 119.838 120.570 0.106 0.000 2.335 174 I HA -0.219 3.951 4.170 0.000 0.000 0.251 174 I C 1.665 177.839 176.117 0.096 0.000 1.129 174 I CA 1.659 63.050 61.300 0.152 0.000 1.402 174 I CB -0.371 37.741 38.000 0.187 0.000 1.069 174 I HN 0.500 nan 8.210 nan 0.000 0.424 175 A N 1.784 124.652 122.820 0.080 0.000 1.969 175 A HA -0.147 4.173 4.320 0.000 0.000 0.218 175 A C 2.250 179.866 177.584 0.052 0.000 1.169 175 A CA 1.590 53.665 52.037 0.064 0.000 0.635 175 A CB -0.591 18.459 19.000 0.083 0.000 0.810 175 A HN 0.665 nan 8.150 nan 0.000 0.445 176 E N -0.181 120.049 120.200 0.049 0.000 2.152 176 E HA -0.089 4.261 4.350 0.000 0.000 0.192 176 E C 1.778 178.419 176.600 0.069 0.000 0.983 176 E CA 0.981 57.406 56.400 0.040 0.000 0.818 176 E CB -0.289 29.413 29.700 0.003 0.000 0.758 176 E HN 0.689 nan 8.360 nan 0.000 0.467 177 I N 1.602 122.226 120.570 0.091 0.000 2.286 177 I HA -0.188 3.982 4.170 0.000 0.000 0.245 177 I C 2.533 178.762 176.117 0.187 0.000 1.104 177 I CA 0.866 62.263 61.300 0.161 0.000 1.397 177 I CB -0.221 37.896 38.000 0.194 0.000 1.072 177 I HN 0.053 nan 8.210 nan 0.000 0.417 178 A N 0.322 123.195 122.820 0.087 0.000 2.121 178 A HA -0.131 4.189 4.320 0.000 0.000 0.218 178 A C 2.317 179.847 177.584 -0.090 0.000 1.154 178 A CA 1.116 53.155 52.037 0.003 0.000 0.679 178 A CB -0.473 18.482 19.000 -0.076 0.000 0.795 178 A HN 0.310 nan 8.150 nan 0.000 0.458 179 R N -0.673 119.836 120.500 0.015 0.000 2.200 179 R HA 0.177 4.517 4.340 0.000 0.000 0.208 179 R C -0.062 176.414 176.300 0.294 0.000 1.033 179 R CA -0.029 56.123 56.100 0.088 0.000 1.000 179 R CB -0.208 30.152 30.300 0.101 0.000 0.906 179 R HN 0.489 nan 8.270 nan 0.000 0.462 180 I N 2.466 123.188 120.570 0.253 0.000 2.775 180 I HA -0.118 4.052 4.170 0.000 0.000 0.290 180 I C 0.456 176.765 176.117 0.320 0.000 1.203 180 I CA 0.858 62.309 61.300 0.253 0.000 1.433 180 I CB 0.242 38.365 38.000 0.206 0.000 1.354 180 I HN -0.003 nan 8.210 nan 0.000 0.579 181 R N 4.306 124.920 120.500 0.189 0.000 2.787 181 R HA 0.381 4.721 4.340 0.000 0.000 0.271 181 R C 0.804 177.130 176.300 0.042 0.000 0.993 181 R CA -0.964 55.180 56.100 0.074 0.000 0.993 181 R CB 1.500 31.778 30.300 -0.038 0.000 1.155 181 R HN 0.363 nan 8.270 nan 0.000 0.486 182 V N 2.027 121.940 119.914 -0.001 0.000 2.392 182 V HA -0.305 3.815 4.120 0.000 0.000 0.249 182 V C 2.058 178.147 176.094 -0.008 0.000 1.059 182 V CA 2.315 64.608 62.300 -0.012 0.000 1.051 182 V CB -0.665 31.134 31.823 -0.039 0.000 0.658 182 V HN 0.751 nan 8.190 nan 0.000 0.455 183 K N -0.233 120.158 120.400 -0.014 0.000 2.439 183 K HA -0.089 4.231 4.320 0.000 0.000 0.197 183 K C 1.231 177.837 176.600 0.011 0.000 1.041 183 K CA 1.497 57.776 56.287 -0.012 0.000 0.970 183 K CB -0.219 32.265 32.500 -0.027 0.000 0.773 183 K HN 0.323 nan 8.250 nan 0.000 0.479 184 D N 0.898 121.323 120.400 0.042 0.000 2.355 184 D HA 0.064 4.704 4.640 0.000 0.000 0.218 184 D C 0.132 176.482 176.300 0.083 0.000 1.004 184 D CA 0.468 54.522 54.000 0.090 0.000 0.880 184 D CB 0.122 41.002 40.800 0.133 0.000 0.911 184 D HN 0.318 nan 8.370 nan 0.000 0.528 185 I N 1.309 121.908 120.570 0.049 0.000 2.315 185 I HA 0.078 4.248 4.170 0.000 0.000 0.291 185 I C 0.668 176.801 176.117 0.027 0.000 1.006 185 I CA -0.252 61.073 61.300 0.041 0.000 1.265 185 I CB 1.269 39.286 38.000 0.029 0.000 1.387 185 I HN -0.220 nan 8.210 nan 0.000 0.475 186 S N 6.332 122.051 115.700 0.031 0.000 2.786 186 S HA 0.736 5.206 4.470 0.000 0.000 0.302 186 S C -0.447 174.165 174.600 0.020 0.000 1.080 186 S CA -0.993 57.219 58.200 0.020 0.000 0.925 186 S CB 2.047 65.259 63.200 0.020 0.000 1.325 186 S HN 0.632 nan 8.310 nan 0.000 0.576 187 R N 0.526 121.035 120.500 0.016 0.000 2.604 187 R HA 0.425 4.765 4.340 0.000 0.000 0.270 187 R C -0.866 175.442 176.300 0.014 0.000 1.052 187 R CA -0.343 55.767 56.100 0.016 0.000 0.902 187 R CB 1.770 32.078 30.300 0.014 0.000 1.233 187 R HN 0.975 nan 8.270 nan 0.000 0.455 188 T N -0.654 113.910 114.554 0.016 0.000 2.766 188 T HA 0.072 4.422 4.350 0.000 0.000 0.295 188 T C 0.748 175.455 174.700 0.012 0.000 1.024 188 T CA -0.486 61.623 62.100 0.014 0.000 1.018 188 T CB 0.576 69.454 68.868 0.015 0.000 1.002 188 T HN 0.466 nan 8.240 nan 0.000 0.532 189 D N 0.877 121.283 120.400 0.010 0.000 2.350 189 D HA 0.038 4.678 4.640 0.000 0.000 0.216 189 D C 1.996 178.302 176.300 0.010 0.000 0.968 189 D CA 0.936 54.941 54.000 0.008 0.000 0.894 189 D CB -0.485 40.320 40.800 0.007 0.000 0.909 189 D HN 0.844 nan 8.370 nan 0.000 0.520 190 G N -0.917 107.890 108.800 0.012 0.000 3.088 190 G HA2 0.282 4.242 3.960 0.000 0.000 0.217 190 G HA3 0.282 4.242 3.960 0.000 0.000 0.217 190 G C 1.185 176.094 174.900 0.015 0.000 1.159 190 G CA 0.386 45.494 45.100 0.013 0.000 0.760 190 G HN 0.356 nan 8.290 nan 0.000 0.550 191 G N -0.451 108.358 108.800 0.015 0.000 2.157 191 G HA2 -0.238 3.722 3.960 0.000 0.000 0.239 191 G HA3 -0.238 3.722 3.960 0.000 0.000 0.239 191 G C 0.363 175.276 174.900 0.022 0.000 0.982 191 G CA -0.155 44.955 45.100 0.017 0.000 0.650 191 G HN 0.568 nan 8.290 nan 0.000 0.527 192 R N -0.094 120.419 120.500 0.022 0.000 2.357 192 R HA 0.635 4.975 4.340 0.000 0.000 0.296 192 R C 1.037 177.352 176.300 0.027 0.000 1.052 192 R CA -0.511 55.605 56.100 0.027 0.000 0.988 192 R CB 0.584 30.898 30.300 0.025 0.000 1.025 192 R HN 0.319 nan 8.270 nan 0.000 0.469 193 M N 2.813 122.432 119.600 0.032 0.000 2.226 193 M HA 0.231 4.711 4.480 0.000 0.000 0.324 193 M C -0.594 175.725 176.300 0.030 0.000 1.112 193 M CA 0.308 55.627 55.300 0.032 0.000 1.176 193 M CB 0.650 33.274 32.600 0.040 0.000 1.430 193 M HN 0.342 nan 8.290 nan 0.000 0.462 194 L N 3.669 124.912 121.223 0.033 0.000 2.439 194 L HA 0.504 4.844 4.340 0.000 0.000 0.270 194 L C -1.319 175.580 176.870 0.048 0.000 0.972 194 L CA -0.436 54.425 54.840 0.035 0.000 0.836 194 L CB 1.949 44.029 42.059 0.036 0.000 1.255 194 L HN 0.609 nan 8.230 nan 0.000 0.404 195 I N 2.120 122.716 120.570 0.044 0.000 2.330 195 I HA 0.239 4.409 4.170 0.000 0.000 0.289 195 I C -0.123 176.028 176.117 0.058 0.000 1.001 195 I CA -0.609 60.726 61.300 0.058 0.000 1.193 195 I CB 1.208 39.236 38.000 0.046 0.000 1.345 195 I HN 0.514 nan 8.210 nan 0.000 0.461 196 H N 6.928 126.007 119.070 0.016 0.000 2.690 196 H HA 0.580 5.136 4.556 -0.000 0.000 0.314 196 H C -1.100 174.239 175.328 0.019 0.000 1.069 196 H CA 0.067 56.122 56.048 0.012 0.000 1.436 196 H CB 0.743 30.512 29.762 0.011 0.000 1.462 196 H HN 0.480 nan 8.280 nan 0.000 0.511 197 I N 4.258 124.431 120.570 -0.662 0.000 2.509 197 I HA 0.313 4.483 4.170 0.000 0.000 0.293 197 I C 1.098 176.890 176.117 -0.542 0.000 1.020 197 I CA -0.045 60.997 61.300 -0.429 0.000 1.088 197 I CB 2.516 40.394 38.000 -0.204 0.000 1.267 197 I HN 0.902 nan 8.210 nan 0.000 0.430 198 G N 4.955 113.610 108.800 -0.243 0.000 2.768 198 G HA2 0.191 4.151 3.960 0.000 0.000 0.201 198 G HA3 0.191 4.151 3.960 0.000 0.000 0.201 198 G C 0.656 175.534 174.900 -0.037 0.000 1.089 198 G CA 0.134 45.181 45.100 -0.088 0.000 0.787 198 G HN 0.552 nan 8.290 nan 0.000 0.547 199 R N -0.723 119.763 120.500 -0.022 0.000 3.326 199 R HA 0.596 4.936 4.340 0.000 0.000 0.149 199 R C -0.332 175.963 176.300 -0.007 0.000 0.820 199 R CA 0.938 57.031 56.100 -0.011 0.000 0.573 199 R CB 0.026 30.333 30.300 0.011 0.000 1.019 199 R HN 0.678 nan 8.270 nan 0.000 0.362 200 T N -2.736 111.825 114.554 0.011 0.000 2.587 200 T HA -0.004 4.346 4.350 0.000 0.000 0.183 200 T C -0.092 174.625 174.700 0.028 0.000 2.238 200 T CA -0.001 62.111 62.100 0.019 0.000 1.011 200 T CB -0.705 68.162 68.868 -0.001 0.000 2.475 200 T HN 0.589 nan 8.240 nan 0.000 0.310 201 K N 1.161 121.582 120.400 0.034 0.000 2.588 201 K HA -0.089 4.231 4.320 0.000 0.000 0.196 201 K C 1.660 178.279 176.600 0.031 0.000 1.044 201 K CA 2.091 58.403 56.287 0.042 0.000 0.934 201 K CB -0.564 31.962 32.500 0.043 0.000 0.773 201 K HN 0.836 nan 8.250 nan 0.000 0.489 202 T N -3.575 110.993 114.554 0.024 0.000 3.714 202 T HA 0.014 4.364 4.350 0.000 0.000 0.244 202 T C -0.200 174.504 174.700 0.007 0.000 0.900 202 T CA -0.612 61.498 62.100 0.016 0.000 1.114 202 T CB -0.346 68.531 68.868 0.014 0.000 1.072 202 T HN -0.011 nan 8.240 nan 0.000 0.379 203 L N 4.035 125.254 121.223 -0.006 0.000 2.418 203 L HA 0.613 4.953 4.340 0.000 0.000 0.274 203 L C -0.665 176.202 176.870 -0.004 0.000 1.135 203 L CA -0.047 54.787 54.840 -0.009 0.000 0.870 203 L CB 0.867 42.911 42.059 -0.025 0.000 1.154 203 L HN 0.367 nan 8.230 nan 0.000 0.462 204 V N 5.596 125.511 119.914 0.002 0.000 2.235 204 V HA 0.436 4.556 4.120 0.000 0.000 0.266 204 V C 0.153 176.252 176.094 0.009 0.000 1.055 204 V CA -0.040 62.264 62.300 0.006 0.000 0.844 204 V CB 0.202 32.028 31.823 0.005 0.000 1.097 204 V HN 0.899 nan 8.190 nan 0.000 0.453 205 S N 2.132 117.840 115.700 0.013 0.000 2.709 205 S HA 0.501 4.971 4.470 0.000 0.000 0.302 205 S C 1.442 176.060 174.600 0.030 0.000 1.127 205 S CA 0.322 58.532 58.200 0.017 0.000 0.905 205 S CB 2.050 65.258 63.200 0.013 0.000 1.151 205 S HN 0.703 nan 8.310 nan 0.000 0.510 206 T N 0.968 115.539 114.554 0.028 0.000 2.529 206 T HA -0.061 4.289 4.350 0.000 0.000 0.261 206 T C 1.970 176.701 174.700 0.052 0.000 1.110 206 T CA 1.717 63.837 62.100 0.033 0.000 1.192 206 T CB -1.475 67.407 68.868 0.023 0.000 0.864 206 T HN 0.987 nan 8.240 nan 0.000 0.407 207 A N 1.908 124.759 122.820 0.053 0.000 1.823 207 A HA 0.512 4.832 4.320 0.000 0.000 0.214 207 A C 1.793 179.461 177.584 0.140 0.000 1.225 207 A CA 1.475 53.554 52.037 0.070 0.000 0.604 207 A CB -1.389 17.639 19.000 0.046 0.000 0.878 207 A HN 1.866 nan 8.150 nan 0.000 0.450 208 G N -2.866 105.990 108.800 0.094 0.000 2.526 208 G HA2 0.233 4.193 3.960 0.000 0.000 0.250 208 G HA3 0.233 4.193 3.960 0.000 0.000 0.250 208 G C -0.486 174.416 174.900 0.004 0.000 1.289 208 G CA -0.094 45.041 45.100 0.058 0.000 0.947 208 G HN 1.619 nan 8.290 nan 0.000 0.517 209 V N -0.266 119.565 119.914 -0.138 0.000 3.181 209 V HA 0.836 4.956 4.120 0.000 0.000 0.308 209 V C -1.246 174.795 176.094 -0.088 0.000 1.214 209 V CA -0.695 61.555 62.300 -0.083 0.000 1.053 209 V CB 2.066 33.831 31.823 -0.096 0.000 1.069 209 V HN 0.952 nan 8.190 nan 0.000 0.441 210 E N 2.654 122.843 120.200 -0.017 0.000 2.248 210 E HA 0.492 4.842 4.350 0.000 0.000 0.267 210 E C -1.486 175.103 176.600 -0.017 0.000 0.877 210 E CA -0.783 55.623 56.400 0.011 0.000 0.759 210 E CB 2.275 32.006 29.700 0.053 0.000 1.182 210 E HN 0.449 nan 8.360 nan 0.000 0.418 211 K N 1.174 121.563 120.400 -0.019 0.000 2.394 211 K HA 0.577 4.897 4.320 0.000 0.000 0.260 211 K C -0.659 175.936 176.600 -0.009 0.000 0.967 211 K CA -0.688 55.581 56.287 -0.029 0.000 0.855 211 K CB 2.243 34.714 32.500 -0.049 0.000 1.101 211 K HN 0.508 nan 8.250 nan 0.000 0.433 212 A N 4.581 127.395 122.820 -0.010 0.000 2.331 212 A HA 0.556 4.876 4.320 0.000 0.000 0.283 212 A C -0.161 177.424 177.584 0.001 0.000 1.142 212 A CA -0.607 51.432 52.037 0.002 0.000 0.812 212 A CB 0.368 19.372 19.000 0.005 0.000 1.074 212 A HN 0.678 nan 8.150 nan 0.000 0.497 213 L N 2.093 123.326 121.223 0.015 0.000 2.331 213 L HA 0.451 4.791 4.340 0.000 0.000 0.275 213 L C 1.016 177.907 176.870 0.035 0.000 1.022 213 L CA -0.681 54.173 54.840 0.023 0.000 0.812 213 L CB 1.828 43.910 42.059 0.038 0.000 1.257 213 L HN 0.901 nan 8.230 nan 0.000 0.435 214 S N 1.528 117.256 115.700 0.047 0.000 2.589 214 S HA 0.187 4.657 4.470 0.000 0.000 0.265 214 S C 1.137 175.775 174.600 0.063 0.000 1.342 214 S CA -0.571 57.663 58.200 0.058 0.000 1.005 214 S CB 0.774 64.024 63.200 0.082 0.000 0.909 214 S HN 0.610 nan 8.310 nan 0.000 0.555 215 L N 1.764 123.021 121.223 0.057 0.000 2.042 215 L HA -0.032 4.308 4.340 0.000 0.000 0.210 215 L C 2.832 179.741 176.870 0.066 0.000 1.076 215 L CA 1.638 56.510 54.840 0.053 0.000 0.749 215 L CB -1.277 40.808 42.059 0.042 0.000 0.893 215 L HN 1.016 nan 8.230 nan 0.000 0.432 216 G N -0.816 108.031 108.800 0.079 0.000 2.418 216 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 216 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 216 G C 1.568 176.542 174.900 0.124 0.000 1.158 216 G CA 0.850 46.005 45.100 0.092 0.000 0.771 216 G HN 0.203 nan 8.290 nan 0.000 0.545 217 V N 1.336 121.338 119.914 0.147 0.000 2.427 217 V HA -0.159 3.961 4.120 0.000 0.000 0.248 217 V C 3.275 179.443 176.094 0.123 0.000 1.051 217 V CA 2.311 64.708 62.300 0.162 0.000 1.048 217 V CB -0.642 31.263 31.823 0.135 0.000 0.666 217 V HN 0.635 nan 8.190 nan 0.000 0.456 218 T N -1.458 113.152 114.554 0.093 0.000 2.881 218 T HA -0.256 4.094 4.350 0.000 0.000 0.270 218 T C 1.859 176.610 174.700 0.085 0.000 1.068 218 T CA 1.782 63.930 62.100 0.081 0.000 1.131 218 T CB -0.232 68.671 68.868 0.059 0.000 0.871 218 T HN 0.404 nan 8.240 nan 0.000 0.479 219 K N 0.224 120.675 120.400 0.085 0.000 2.057 219 K HA 0.185 4.505 4.320 0.000 0.000 0.206 219 K C 2.257 178.918 176.600 0.102 0.000 1.050 219 K CA 1.124 57.459 56.287 0.079 0.000 0.935 219 K CB -0.331 32.210 32.500 0.068 0.000 0.715 219 K HN 0.366 nan 8.250 nan 0.000 0.439 220 L N 0.031 121.330 121.223 0.127 0.000 2.083 220 L HA -0.198 4.142 4.340 0.000 0.000 0.209 220 L C 2.133 179.120 176.870 0.196 0.000 1.083 220 L CA 0.873 55.807 54.840 0.158 0.000 0.752 220 L CB -0.374 41.796 42.059 0.184 0.000 0.899 220 L HN 0.029 nan 8.230 nan 0.000 0.433 221 V N -0.503 119.520 119.914 0.182 0.000 2.379 221 V HA -0.223 3.897 4.120 0.000 0.000 0.245 221 V C 2.321 178.522 176.094 0.179 0.000 1.044 221 V CA 1.526 63.952 62.300 0.210 0.000 1.036 221 V CB -0.405 31.508 31.823 0.151 0.000 0.664 221 V HN 0.413 nan 8.190 nan 0.000 0.453 222 E N 0.050 120.318 120.200 0.113 0.000 2.058 222 E HA -0.273 4.077 4.350 0.000 0.000 0.194 222 E C 2.452 179.091 176.600 0.065 0.000 0.997 222 E CA 1.461 57.899 56.400 0.065 0.000 0.801 222 E CB -0.213 29.517 29.700 0.049 0.000 0.746 222 E HN 0.406 nan 8.360 nan 0.000 0.450 223 R N 0.357 120.920 120.500 0.105 0.000 2.120 223 R HA -0.160 4.180 4.340 0.000 0.000 0.234 223 R C 2.169 178.559 176.300 0.150 0.000 1.123 223 R CA 1.399 57.563 56.100 0.108 0.000 0.975 223 R CB -0.247 30.127 30.300 0.123 0.000 0.866 223 R HN 0.457 nan 8.270 nan 0.000 0.446 224 W N 0.885 122.202 121.300 0.029 0.000 2.443 224 W HA -0.125 4.535 4.660 -0.000 0.000 0.296 224 W C 1.362 177.875 176.519 -0.010 0.000 1.202 224 W CA 0.728 58.089 57.345 0.027 0.000 1.312 224 W CB -0.209 29.279 29.460 0.047 0.000 1.120 224 W HN 0.030 nan 8.180 nan 0.000 0.536 225 I N 1.568 121.931 120.570 -0.344 0.000 2.208 225 I HA -0.362 3.808 4.170 0.000 0.000 0.245 225 I C 2.914 178.814 176.117 -0.362 0.000 1.097 225 I CA 1.862 62.883 61.300 -0.465 0.000 1.363 225 I CB -0.886 36.994 38.000 -0.200 0.000 1.051 225 I HN 0.015 nan 8.210 nan 0.000 0.413 226 S N 0.919 116.499 115.700 -0.201 0.000 2.353 226 S HA -0.146 4.324 4.470 0.000 0.000 0.222 226 S C 2.011 176.513 174.600 -0.163 0.000 1.035 226 S CA 1.816 59.932 58.200 -0.140 0.000 1.025 226 S CB -0.513 62.649 63.200 -0.063 0.000 0.902 226 S HN 0.235 nan 8.310 nan 0.000 0.440 227 V N 2.422 122.243 119.914 -0.155 0.000 2.809 227 V HA -0.027 4.093 4.120 0.000 0.000 0.256 227 V C 2.826 178.779 176.094 -0.234 0.000 1.080 227 V CA 1.587 63.813 62.300 -0.123 0.000 1.102 227 V CB -0.700 31.120 31.823 -0.006 0.000 0.705 227 V HN 0.809 nan 8.190 nan 0.000 0.475 228 S N 0.037 115.426 115.700 -0.518 0.000 2.421 228 S HA 0.228 4.698 4.470 0.000 0.000 0.224 228 S C 1.747 176.109 174.600 -0.396 0.000 1.035 228 S CA 0.783 58.584 58.200 -0.664 0.000 0.953 228 S CB 0.212 62.445 63.200 -1.612 0.000 0.810 228 S HN 1.219 nan 8.310 nan 0.000 0.497 229 G N 0.984 109.567 108.800 -0.362 0.000 2.182 229 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 229 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 229 G C 0.611 175.387 174.900 -0.206 0.000 1.042 229 G CA 0.466 45.431 45.100 -0.224 0.000 0.775 229 G HN 1.440 nan 8.290 nan 0.000 0.501 230 V N -3.310 116.439 119.914 -0.275 0.000 3.306 230 V HA 0.499 4.619 4.120 0.000 0.000 0.264 230 V C 2.533 178.548 176.094 -0.131 0.000 1.149 230 V CA 1.770 63.962 62.300 -0.181 0.000 1.143 230 V CB -0.126 31.590 31.823 -0.179 0.000 0.767 230 V HN 1.327 nan 8.190 nan 0.000 0.476 231 A N 0.397 123.131 122.820 -0.143 0.000 2.168 231 A HA -0.096 4.224 4.320 0.000 0.000 0.215 231 A C 1.764 179.301 177.584 -0.079 0.000 1.152 231 A CA 1.281 53.257 52.037 -0.101 0.000 0.716 231 A CB -0.651 18.290 19.000 -0.099 0.000 0.794 231 A HN 0.513 nan 8.150 nan 0.000 0.465 232 D N 0.315 120.666 120.400 -0.081 0.000 2.172 232 D HA -0.126 4.514 4.640 0.000 0.000 0.196 232 D C 0.216 176.483 176.300 -0.054 0.000 0.999 232 D CA 1.706 55.669 54.000 -0.063 0.000 0.856 232 D CB 0.006 40.770 40.800 -0.060 0.000 0.934 232 D HN 0.500 nan 8.370 nan 0.000 0.453 233 D N -1.922 118.443 120.400 -0.058 0.000 2.788 233 D HA 0.133 4.773 4.640 0.000 0.000 0.247 233 D C -2.147 174.116 176.300 -0.062 0.000 1.236 233 D CA -2.017 51.949 54.000 -0.056 0.000 0.898 233 D CB 2.096 42.863 40.800 -0.055 0.000 1.401 233 D HN -0.196 nan 8.370 nan 0.000 0.549 234 P HA -0.085 nan 4.420 nan 0.000 0.226 234 P C 0.438 177.695 177.300 -0.073 0.000 1.146 234 P CA 0.822 63.888 63.100 -0.056 0.000 0.773 234 P CB 0.332 32.005 31.700 -0.045 0.000 0.772 235 N N -1.101 117.544 118.700 -0.092 0.000 2.373 235 N HA 0.014 4.754 4.740 0.000 0.000 0.181 235 N C 0.358 175.739 175.510 -0.214 0.000 1.082 235 N CA -0.270 52.696 53.050 -0.140 0.000 0.885 235 N CB -0.042 38.372 38.487 -0.123 0.000 0.977 235 N HN 0.094 nan 8.380 nan 0.000 0.462 236 N N 0.932 119.545 118.700 -0.145 0.000 2.441 236 N HA -0.029 4.711 4.740 0.000 0.000 0.251 236 N C -0.584 174.854 175.510 -0.120 0.000 1.242 236 N CA 0.526 53.501 53.050 -0.125 0.000 0.898 236 N CB 0.303 38.759 38.487 -0.052 0.000 1.100 236 N HN 0.119 nan 8.380 nan 0.000 0.443 237 Y N 1.054 121.382 120.300 0.046 0.000 2.346 237 Y HA -0.023 4.527 4.550 -0.000 0.000 0.330 237 Y C 1.543 177.487 175.900 0.073 0.000 1.178 237 Y CA -0.677 57.466 58.100 0.072 0.000 1.331 237 Y CB 0.829 39.348 38.460 0.100 0.000 1.253 237 Y HN 0.425 nan 8.280 nan 0.000 0.529 238 L N 2.863 124.222 121.223 0.227 0.000 2.012 238 L HA -0.112 4.228 4.340 0.000 0.000 0.210 238 L C -0.210 176.700 176.870 0.066 0.000 1.073 238 L CA 1.750 56.615 54.840 0.042 0.000 0.748 238 L CB -0.414 41.575 42.059 -0.117 0.000 0.891 238 L HN 0.405 nan 8.230 nan 0.000 0.431 239 F N -0.872 119.278 119.950 0.333 0.000 2.450 239 F HA 0.483 5.010 4.527 -0.000 0.000 0.332 239 F C 0.527 176.466 175.800 0.231 0.000 1.093 239 F CA -0.546 57.606 58.000 0.254 0.000 1.003 239 F CB 1.031 40.015 39.000 -0.026 0.000 1.151 239 F HN 0.128 nan 8.300 nan 0.000 0.474 240 C N 0.487 120.066 119.300 0.465 0.000 3.323 240 C HA 0.768 5.228 4.460 0.000 0.000 0.324 240 C C -0.467 174.662 174.990 0.231 0.000 1.428 240 C CA -1.667 57.532 59.018 0.302 0.000 1.368 240 C CB 1.722 29.641 27.740 0.297 0.000 1.731 240 C HN 0.980 nan 8.230 nan 0.000 0.455 241 R N 0.795 121.386 120.500 0.151 0.000 2.726 241 R HA 0.720 5.060 4.340 0.000 0.000 0.272 241 R C -1.199 175.190 176.300 0.148 0.000 1.097 241 R CA -0.400 55.762 56.100 0.104 0.000 1.198 241 R CB 0.106 30.444 30.300 0.064 0.000 1.114 241 R HN 0.578 nan 8.270 nan 0.000 0.550 242 V N 1.455 121.435 119.914 0.110 0.000 2.532 242 V HA 0.282 4.402 4.120 0.000 0.000 0.294 242 V C -0.039 176.101 176.094 0.077 0.000 1.036 242 V CA -0.820 61.556 62.300 0.126 0.000 0.876 242 V CB 1.542 33.460 31.823 0.158 0.000 1.012 242 V HN 0.677 nan 8.190 nan 0.000 0.432 243 R N 2.587 123.128 120.500 0.067 0.000 2.726 243 R HA 0.212 4.552 4.340 0.000 0.000 0.272 243 R C 1.766 178.092 176.300 0.043 0.000 1.097 243 R CA -0.162 55.966 56.100 0.047 0.000 1.198 243 R CB 0.561 30.886 30.300 0.041 0.000 1.114 243 R HN 0.799 nan 8.270 nan 0.000 0.550 244 K N 0.935 121.355 120.400 0.033 0.000 2.228 244 K HA -0.234 4.086 4.320 0.000 0.000 0.205 244 K C 0.804 177.423 176.600 0.032 0.000 1.045 244 K CA 2.044 58.349 56.287 0.030 0.000 0.931 244 K CB -0.270 32.244 32.500 0.024 0.000 0.727 244 K HN 0.565 nan 8.250 nan 0.000 0.458 245 N N 0.491 119.210 118.700 0.032 0.000 2.398 245 N HA 0.004 4.744 4.740 0.000 0.000 0.188 245 N C 1.053 176.586 175.510 0.037 0.000 1.122 245 N CA 0.905 53.973 53.050 0.031 0.000 0.866 245 N CB 0.391 38.893 38.487 0.025 0.000 0.970 245 N HN 0.504 nan 8.380 nan 0.000 0.462 246 G N -0.658 108.171 108.800 0.048 0.000 2.176 246 G HA2 -0.251 3.709 3.960 0.000 0.000 0.253 246 G HA3 -0.251 3.709 3.960 0.000 0.000 0.253 246 G C -0.347 174.594 174.900 0.068 0.000 0.979 246 G CA 0.284 45.422 45.100 0.062 0.000 0.641 246 G HN 0.309 nan 8.290 nan 0.000 0.530 247 V N 1.455 121.402 119.914 0.056 0.000 2.461 247 V HA 0.693 4.813 4.120 0.000 0.000 0.275 247 V C 1.012 177.148 176.094 0.070 0.000 1.047 247 V CA -0.245 62.084 62.300 0.049 0.000 0.955 247 V CB 1.104 32.946 31.823 0.032 0.000 0.988 247 V HN 1.028 nan 8.190 nan 0.000 0.471 248 A N 4.104 126.966 122.820 0.070 0.000 2.351 248 A HA 0.733 5.053 4.320 0.000 0.000 0.257 248 A C 0.536 178.162 177.584 0.071 0.000 1.087 248 A CA 0.103 52.204 52.037 0.107 0.000 0.798 248 A CB 0.613 19.651 19.000 0.063 0.000 1.033 248 A HN 1.433 nan 8.150 nan 0.000 0.488 249 A N 3.186 126.065 122.820 0.099 0.000 2.938 249 A HA 0.629 4.949 4.320 0.000 0.000 0.344 249 A C -2.632 175.005 177.584 0.088 0.000 1.142 249 A CA -1.425 50.657 52.037 0.074 0.000 0.841 249 A CB -0.310 18.733 19.000 0.072 0.000 1.083 249 A HN 0.585 nan 8.150 nan 0.000 0.479 250 P HA 0.281 nan 4.420 nan 0.000 0.267 250 P C 0.027 177.370 177.300 0.072 0.000 1.200 250 P CA 0.361 63.501 63.100 0.067 0.000 0.772 250 P CB 0.963 32.665 31.700 0.003 0.000 0.855 251 S N 0.424 116.187 115.700 0.103 0.000 2.537 251 S HA 0.622 5.092 4.470 0.000 0.000 0.271 251 S C -0.256 174.393 174.600 0.082 0.000 1.148 251 S CA -0.111 58.149 58.200 0.100 0.000 0.868 251 S CB 1.000 64.283 63.200 0.139 0.000 1.115 251 S HN 0.333 nan 8.310 nan 0.000 0.461 252 A N 1.989 124.808 122.820 -0.001 0.000 2.431 252 A HA 0.307 4.627 4.320 0.000 0.000 0.239 252 A C 1.462 178.992 177.584 -0.090 0.000 1.230 252 A CA 0.931 52.872 52.037 -0.160 0.000 0.928 252 A CB -0.351 18.565 19.000 -0.141 0.000 1.006 252 A HN 1.074 nan 8.150 nan 0.000 0.520 253 T N -2.930 111.675 114.554 0.086 0.000 3.026 253 T HA 0.218 4.568 4.350 0.000 0.000 0.245 253 T C 0.953 175.808 174.700 0.259 0.000 1.004 253 T CA 0.811 62.994 62.100 0.139 0.000 1.069 253 T CB -0.362 68.553 68.868 0.078 0.000 1.005 253 T HN 0.603 nan 8.240 nan 0.000 0.472 254 S N 1.336 117.197 115.700 0.269 0.000 2.568 254 S HA 0.682 5.152 4.470 0.000 0.000 0.302 254 S C -0.887 173.818 174.600 0.175 0.000 1.082 254 S CA -0.955 57.359 58.200 0.190 0.000 1.009 254 S CB 2.040 65.302 63.200 0.104 0.000 1.069 254 S HN 0.617 nan 8.310 nan 0.000 0.500 255 Q N 1.044 120.783 119.800 -0.100 0.000 2.359 255 Q HA 0.618 4.958 4.340 0.000 0.000 0.275 255 Q C -1.146 174.786 176.000 -0.113 0.000 1.082 255 Q CA -1.265 54.356 55.803 -0.304 0.000 0.849 255 Q CB 0.926 29.217 28.738 -0.745 0.000 1.377 255 Q HN 0.561 nan 8.270 nan 0.000 0.452 256 L N 2.192 123.369 121.223 -0.077 0.000 2.462 256 L HA 0.082 4.422 4.340 0.000 0.000 0.272 256 L C -0.074 176.741 176.870 -0.092 0.000 1.166 256 L CA 0.667 55.472 54.840 -0.058 0.000 0.880 256 L CB 0.716 42.736 42.059 -0.064 0.000 1.142 256 L HN 0.832 nan 8.230 nan 0.000 0.473 257 S N 1.958 117.617 115.700 -0.068 0.000 2.558 257 S HA -0.004 4.466 4.470 0.000 0.000 0.288 257 S C 1.405 175.963 174.600 -0.069 0.000 1.318 257 S CA 0.119 58.287 58.200 -0.054 0.000 1.056 257 S CB 0.346 63.529 63.200 -0.030 0.000 0.853 257 S HN 0.844 nan 8.310 nan 0.000 0.505 258 T N 0.586 115.119 114.554 -0.036 0.000 2.929 258 T HA -0.131 4.219 4.350 0.000 0.000 0.271 258 T C 1.637 176.324 174.700 -0.022 0.000 1.085 258 T CA 1.053 63.138 62.100 -0.024 0.000 1.125 258 T CB -0.362 68.521 68.868 0.024 0.000 0.874 258 T HN 0.687 nan 8.240 nan 0.000 0.494 259 R N 1.792 122.282 120.500 -0.017 0.000 2.115 259 R HA 0.267 4.607 4.340 0.000 0.000 0.230 259 R C 2.428 178.706 176.300 -0.036 0.000 1.111 259 R CA 1.293 57.386 56.100 -0.012 0.000 0.976 259 R CB -0.945 29.352 30.300 -0.004 0.000 0.870 259 R HN 0.473 nan 8.270 nan 0.000 0.445 260 A N 0.263 123.038 122.820 -0.075 0.000 1.898 260 A HA 0.018 4.338 4.320 0.000 0.000 0.214 260 A C 2.105 179.571 177.584 -0.197 0.000 1.183 260 A CA 0.985 52.952 52.037 -0.115 0.000 0.622 260 A CB -0.440 18.484 19.000 -0.127 0.000 0.824 260 A HN 0.323 nan 8.150 nan 0.000 0.444 261 L N -0.558 120.506 121.223 -0.264 0.000 2.083 261 L HA -0.203 4.137 4.340 0.000 0.000 0.209 261 L C 2.433 179.240 176.870 -0.105 0.000 1.083 261 L CA 1.591 56.162 54.840 -0.448 0.000 0.752 261 L CB -0.631 41.172 42.059 -0.426 0.000 0.899 261 L HN 0.479 nan 8.230 nan 0.000 0.433 262 E N -0.033 120.191 120.200 0.039 0.000 2.204 262 E HA -0.124 4.226 4.350 0.000 0.000 0.194 262 E C 2.198 178.887 176.600 0.148 0.000 0.989 262 E CA 0.780 57.282 56.400 0.169 0.000 0.824 262 E CB -0.150 29.609 29.700 0.099 0.000 0.756 262 E HN 0.539 nan 8.360 nan 0.000 0.477 263 G N 0.998 109.822 108.800 0.039 0.000 2.421 263 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 263 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 263 G C 1.551 176.474 174.900 0.039 0.000 1.143 263 G CA 0.237 45.356 45.100 0.032 0.000 0.784 263 G HN 0.121 nan 8.290 nan 0.000 0.541 264 I N -0.522 120.023 120.570 -0.041 0.000 2.252 264 I HA -0.065 4.105 4.170 0.000 0.000 0.245 264 I C 2.399 178.566 176.117 0.083 0.000 1.102 264 I CA 0.819 62.077 61.300 -0.070 0.000 1.385 264 I CB -0.228 37.591 38.000 -0.303 0.000 1.064 264 I HN 0.110 nan 8.210 nan 0.000 0.414 265 F N 0.826 120.856 119.950 0.135 0.000 2.171 265 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 265 F C 2.702 178.696 175.800 0.322 0.000 1.090 265 F CA 1.316 59.447 58.000 0.220 0.000 1.293 265 F CB -0.096 39.012 39.000 0.181 0.000 1.013 265 F HN 0.062 nan 8.300 nan 0.000 0.486 266 E N 0.236 120.670 120.200 0.389 0.000 2.107 266 E HA -0.169 4.181 4.350 0.000 0.000 0.191 266 E C 2.269 179.015 176.600 0.244 0.000 0.982 266 E CA 0.937 57.497 56.400 0.266 0.000 0.809 266 E CB -0.064 29.726 29.700 0.150 0.000 0.756 266 E HN 0.354 nan 8.360 nan 0.000 0.459 267 A N 0.197 123.137 122.820 0.199 0.000 1.968 267 A HA -0.086 4.234 4.320 0.000 0.000 0.217 267 A C 2.308 180.014 177.584 0.203 0.000 1.169 267 A CA 1.582 53.712 52.037 0.155 0.000 0.638 267 A CB -0.565 18.490 19.000 0.093 0.000 0.812 267 A HN 0.219 nan 8.150 nan 0.000 0.446 268 T N -1.199 113.530 114.554 0.291 0.000 2.821 268 T HA -0.140 4.210 4.350 0.000 0.000 0.267 268 T C 1.897 176.880 174.700 0.471 0.000 1.046 268 T CA 1.359 63.684 62.100 0.376 0.000 1.139 268 T CB -0.439 68.701 68.868 0.453 0.000 0.871 268 T HN 0.660 nan 8.240 nan 0.000 0.454 269 H N 1.396 120.694 119.070 0.381 0.000 2.357 269 H HA 0.058 4.614 4.556 -0.000 0.000 0.301 269 H C 2.553 177.924 175.328 0.072 0.000 1.082 269 H CA 1.447 57.487 56.048 -0.012 0.000 1.342 269 H CB -0.031 29.555 29.762 -0.293 0.000 1.389 269 H HN 0.237 nan 8.280 nan 0.000 0.511 270 R N 0.449 121.073 120.500 0.206 0.000 2.115 270 R HA -0.067 4.273 4.340 0.000 0.000 0.230 270 R C 2.633 178.958 176.300 0.042 0.000 1.111 270 R CA 0.666 56.841 56.100 0.126 0.000 0.976 270 R CB -0.172 30.201 30.300 0.122 0.000 0.870 270 R HN 0.303 nan 8.270 nan 0.000 0.445 271 L N 0.652 121.907 121.223 0.053 0.000 2.017 271 L HA -0.188 4.152 4.340 0.000 0.000 0.208 271 L C 1.829 178.652 176.870 -0.078 0.000 1.073 271 L CA 1.663 56.512 54.840 0.015 0.000 0.745 271 L CB -0.294 41.803 42.059 0.062 0.000 0.894 271 L HN 0.266 nan 8.230 nan 0.000 0.432 272 I N -1.027 119.443 120.570 -0.167 0.000 2.400 272 I HA -0.207 3.963 4.170 0.000 0.000 0.248 272 I C 2.036 177.723 176.117 -0.716 0.000 1.109 272 I CA 1.360 62.376 61.300 -0.474 0.000 1.425 272 I CB -1.341 36.252 38.000 -0.678 0.000 1.094 272 I HN 0.226 nan 8.210 nan 0.000 0.425 273 Y N 0.603 120.735 120.300 -0.280 0.000 2.467 273 Y HA 0.540 5.090 4.550 -0.000 0.000 0.250 273 Y C 1.464 177.289 175.900 -0.126 0.000 1.155 273 Y CA 0.150 58.098 58.100 -0.253 0.000 1.249 273 Y CB -0.086 38.100 38.460 -0.458 0.000 1.146 273 Y HN 0.224 nan 8.280 nan 0.000 0.524 274 G N 0.963 109.774 108.800 0.019 0.000 2.728 274 G HA2 0.021 3.981 3.960 0.000 0.000 0.294 274 G HA3 0.021 3.981 3.960 0.000 0.000 0.294 274 G C -0.189 174.756 174.900 0.076 0.000 1.342 274 G CA -0.910 44.214 45.100 0.039 0.000 0.866 274 G HN 0.590 nan 8.290 nan 0.000 0.534 275 A N 0.218 123.071 122.820 0.056 0.000 2.531 275 A HA 0.516 4.836 4.320 0.000 0.000 0.236 275 A C 0.984 178.603 177.584 0.058 0.000 1.062 275 A CA 1.590 53.660 52.037 0.055 0.000 0.760 275 A CB 0.112 19.133 19.000 0.035 0.000 0.995 275 A HN 1.101 nan 8.150 nan 0.000 0.501 276 K N 0.648 121.079 120.400 0.050 0.000 2.339 276 K HA -0.003 4.317 4.320 0.000 0.000 0.260 276 K C 0.669 177.277 176.600 0.015 0.000 0.989 276 K CA 0.285 56.588 56.287 0.027 0.000 0.888 276 K CB 0.243 32.744 32.500 0.002 0.000 0.983 276 K HN 0.877 nan 8.250 nan 0.000 0.515 277 D N -0.138 120.263 120.400 0.001 0.000 2.058 277 D HA -0.068 4.572 4.640 0.000 0.000 0.258 277 D C 0.371 176.668 176.300 -0.004 0.000 1.192 277 D CA 0.988 54.987 54.000 -0.002 0.000 0.967 277 D CB 0.340 41.133 40.800 -0.011 0.000 1.217 277 D HN 0.643 nan 8.370 nan 0.000 0.515 278 D N -2.952 117.444 120.400 -0.007 0.000 2.460 278 D HA 0.024 4.664 4.640 0.000 0.000 0.263 278 D C 1.240 177.533 176.300 -0.012 0.000 1.209 278 D CA 0.483 54.478 54.000 -0.008 0.000 0.818 278 D CB -0.435 40.363 40.800 -0.004 0.000 1.239 278 D HN 0.164 nan 8.370 nan 0.000 0.530 279 S N 0.436 116.128 115.700 -0.014 0.000 2.440 279 S HA 0.100 4.570 4.470 0.000 0.000 0.238 279 S C 2.212 176.799 174.600 -0.022 0.000 1.010 279 S CA 1.077 59.267 58.200 -0.016 0.000 0.972 279 S CB -0.835 62.355 63.200 -0.016 0.000 0.774 279 S HN 0.871 nan 8.310 nan 0.000 0.501 280 G N -0.095 108.688 108.800 -0.027 0.000 2.179 280 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 280 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 280 G C 0.083 174.954 174.900 -0.048 0.000 0.977 280 G CA 0.252 45.331 45.100 -0.035 0.000 0.641 280 G HN 0.551 nan 8.290 nan 0.000 0.533 281 Q N 0.225 119.999 119.800 -0.043 0.000 2.540 281 Q HA 0.374 4.714 4.340 0.000 0.000 0.256 281 Q C 0.992 176.941 176.000 -0.084 0.000 1.084 281 Q CA 0.299 56.073 55.803 -0.049 0.000 0.956 281 Q CB 0.337 29.060 28.738 -0.026 0.000 1.303 281 Q HN 0.600 nan 8.270 nan 0.000 0.509 282 R N 0.109 120.540 120.500 -0.115 0.000 2.536 282 R HA 0.223 4.563 4.340 0.000 0.000 0.279 282 R C -0.456 175.750 176.300 -0.156 0.000 1.001 282 R CA -0.387 55.554 56.100 -0.265 0.000 1.027 282 R CB 0.638 30.659 30.300 -0.465 0.000 1.096 282 R HN 0.657 nan 8.270 nan 0.000 0.502 283 Y N 0.405 120.669 120.300 -0.060 0.000 4.032 283 Y HA -0.254 4.296 4.550 0.000 0.000 0.230 283 Y C 0.710 176.536 175.900 -0.123 0.000 1.202 283 Y CA -0.240 57.816 58.100 -0.074 0.000 1.878 283 Y CB -1.608 36.828 38.460 -0.041 0.000 1.586 283 Y HN 0.597 nan 8.280 nan 0.000 0.673 284 L N -0.856 120.335 121.223 -0.054 0.000 2.509 284 L HA 0.338 4.678 4.340 0.000 0.000 0.222 284 L C 1.350 178.000 176.870 -0.366 0.000 1.123 284 L CA 0.770 55.532 54.840 -0.130 0.000 0.856 284 L CB 0.080 42.082 42.059 -0.094 0.000 0.985 284 L HN 0.403 nan 8.230 nan 0.000 0.456 285 A N -1.918 120.637 122.820 -0.443 0.000 2.564 285 A HA 0.536 4.856 4.320 0.000 0.000 0.288 285 A C -1.514 175.831 177.584 -0.399 0.000 1.164 285 A CA -0.618 50.841 52.037 -0.963 0.000 0.712 285 A CB 0.724 19.394 19.000 -0.550 0.000 1.303 285 A HN -0.003 nan 8.150 nan 0.000 0.418 286 W N 1.246 122.430 121.300 -0.193 0.000 2.137 286 W HA 0.469 5.129 4.660 -0.000 0.000 0.344 286 W C 0.799 177.290 176.519 -0.046 0.000 1.286 286 W CA 0.433 57.771 57.345 -0.012 0.000 1.240 286 W CB 0.739 30.328 29.460 0.215 0.000 1.141 286 W HN 0.955 nan 8.180 nan 0.000 0.579 287 S N -0.691 115.019 115.700 0.016 0.000 2.720 287 S HA 0.589 5.059 4.470 0.000 0.000 0.287 287 S C 0.870 175.234 174.600 -0.394 0.000 1.168 287 S CA -0.280 57.900 58.200 -0.033 0.000 0.832 287 S CB 1.266 64.528 63.200 0.103 0.000 1.166 287 S HN 0.591 nan 8.310 nan 0.000 0.493 288 G N -0.060 108.707 108.800 -0.055 0.000 2.562 288 G HA2 -0.249 3.711 3.960 0.000 0.000 0.223 288 G HA3 -0.249 3.711 3.960 0.000 0.000 0.223 288 G C 0.954 175.804 174.900 -0.084 0.000 1.102 288 G CA 1.482 46.606 45.100 0.040 0.000 0.742 288 G HN 0.863 nan 8.290 nan 0.000 0.587 289 H N -0.745 118.190 119.070 -0.225 0.000 2.551 289 H HA 0.332 4.888 4.556 -0.000 0.000 0.271 289 H C 2.594 177.732 175.328 -0.315 0.000 0.984 289 H CA 0.488 56.420 56.048 -0.193 0.000 1.164 289 H CB 0.474 30.207 29.762 -0.049 0.000 1.437 289 H HN 0.259 nan 8.280 nan 0.000 0.550 290 S N -0.025 115.411 115.700 -0.440 0.000 2.374 290 S HA -0.239 4.231 4.470 0.000 0.000 0.227 290 S C 2.348 176.811 174.600 -0.229 0.000 1.037 290 S CA 1.205 59.191 58.200 -0.357 0.000 1.024 290 S CB -0.269 62.667 63.200 -0.439 0.000 0.861 290 S HN 0.615 nan 8.310 nan 0.000 0.456 291 A N 1.209 123.871 122.820 -0.264 0.000 1.968 291 A HA 0.002 4.322 4.320 0.000 0.000 0.217 291 A C 2.043 179.581 177.584 -0.076 0.000 1.169 291 A CA 1.241 53.316 52.037 0.064 0.000 0.638 291 A CB -0.416 18.652 19.000 0.113 0.000 0.812 291 A HN 0.440 nan 8.150 nan 0.000 0.446 292 R N -0.153 120.192 120.500 -0.259 0.000 2.075 292 R HA -0.088 4.252 4.340 0.000 0.000 0.232 292 R C 2.058 178.125 176.300 -0.388 0.000 1.126 292 R CA 1.789 57.681 56.100 -0.347 0.000 0.963 292 R CB -0.364 29.608 30.300 -0.546 0.000 0.858 292 R HN 0.427 nan 8.270 nan 0.000 0.435 293 V N -0.252 119.372 119.914 -0.483 0.000 2.591 293 V HA 0.091 4.211 4.120 0.000 0.000 0.249 293 V C 1.818 177.809 176.094 -0.171 0.000 1.053 293 V CA 2.012 64.002 62.300 -0.515 0.000 1.068 293 V CB -0.235 31.358 31.823 -0.383 0.000 0.689 293 V HN 0.447 nan 8.190 nan 0.000 0.462 294 G N -0.391 108.373 108.800 -0.061 0.000 2.403 294 G HA2 -0.064 3.896 3.960 0.000 0.000 0.216 294 G HA3 -0.064 3.896 3.960 0.000 0.000 0.216 294 G C 1.727 176.690 174.900 0.104 0.000 1.154 294 G CA 0.954 46.096 45.100 0.071 0.000 0.784 294 G HN 0.816 nan 8.290 nan 0.000 0.538 295 A N 1.302 124.120 122.820 -0.003 0.000 1.873 295 A HA 0.333 4.653 4.320 0.000 0.000 0.215 295 A C 2.833 180.367 177.584 -0.083 0.000 1.186 295 A CA 2.109 54.017 52.037 -0.213 0.000 0.616 295 A CB -0.902 17.782 19.000 -0.527 0.000 0.823 295 A HN 0.752 nan 8.150 nan 0.000 0.442 296 A N 0.169 122.973 122.820 -0.027 0.000 1.892 296 A HA -0.247 4.073 4.320 0.000 0.000 0.218 296 A C 2.242 179.827 177.584 0.002 0.000 1.188 296 A CA 1.887 53.947 52.037 0.038 0.000 0.631 296 A CB -0.533 18.500 19.000 0.055 0.000 0.822 296 A HN 0.575 nan 8.150 nan 0.000 0.447 297 R N -0.609 119.893 120.500 0.002 0.000 2.115 297 R HA -0.080 4.260 4.340 0.000 0.000 0.230 297 R C 1.590 177.904 176.300 0.024 0.000 1.111 297 R CA 1.242 57.350 56.100 0.013 0.000 0.976 297 R CB -0.333 29.979 30.300 0.021 0.000 0.870 297 R HN 0.496 nan 8.270 nan 0.000 0.445 298 D N 0.545 120.970 120.400 0.042 0.000 2.117 298 D HA -0.127 4.513 4.640 0.000 0.000 0.198 298 D C 1.908 178.230 176.300 0.037 0.000 0.982 298 D CA 1.232 55.269 54.000 0.060 0.000 0.828 298 D CB -0.014 40.862 40.800 0.128 0.000 0.967 298 D HN 0.202 nan 8.370 nan 0.000 0.464 299 M N 0.549 120.160 119.600 0.018 0.000 2.086 299 M HA -0.149 4.331 4.480 0.000 0.000 0.261 299 M C 2.341 178.648 176.300 0.011 0.000 1.067 299 M CA 1.332 56.640 55.300 0.013 0.000 1.116 299 M CB -0.140 32.466 32.600 0.010 0.000 1.348 299 M HN -0.037 nan 8.290 nan 0.000 0.407 300 A N 0.508 123.331 122.820 0.004 0.000 1.865 300 A HA -0.160 4.160 4.320 0.000 0.000 0.217 300 A C 1.985 179.571 177.584 0.002 0.000 1.191 300 A CA 1.455 53.489 52.037 -0.004 0.000 0.623 300 A CB -0.649 18.342 19.000 -0.016 0.000 0.826 300 A HN 0.398 nan 8.150 nan 0.000 0.444 301 R N -0.170 120.335 120.500 0.008 0.000 2.357 301 R HA 0.054 4.394 4.340 0.000 0.000 0.202 301 R C 1.491 177.799 176.300 0.014 0.000 1.047 301 R CA 0.919 57.025 56.100 0.011 0.000 1.034 301 R CB -0.717 29.593 30.300 0.016 0.000 0.875 301 R HN 0.541 nan 8.270 nan 0.000 0.473 302 A N -0.458 122.371 122.820 0.015 0.000 2.343 302 A HA 0.392 4.712 4.320 0.000 0.000 0.223 302 A C 1.358 178.950 177.584 0.012 0.000 1.214 302 A CA 0.598 52.645 52.037 0.017 0.000 0.900 302 A CB 0.501 19.514 19.000 0.023 0.000 0.942 302 A HN 0.330 nan 8.150 nan 0.000 0.507 303 G N -1.069 107.736 108.800 0.008 0.000 2.176 303 G HA2 -0.177 3.783 3.960 0.000 0.000 0.232 303 G HA3 -0.177 3.783 3.960 0.000 0.000 0.232 303 G C 0.193 175.097 174.900 0.007 0.000 0.986 303 G CA -0.059 45.045 45.100 0.006 0.000 0.643 303 G HN 0.809 nan 8.290 nan 0.000 0.522 304 V N 2.303 122.222 119.914 0.009 0.000 2.673 304 V HA 0.409 4.529 4.120 0.000 0.000 0.303 304 V C 1.528 177.627 176.094 0.009 0.000 1.046 304 V CA 0.431 62.738 62.300 0.011 0.000 1.126 304 V CB 1.124 32.956 31.823 0.015 0.000 0.934 304 V HN 1.143 nan 8.190 nan 0.000 0.487 305 S N 5.472 121.179 115.700 0.011 0.000 2.579 305 S HA 0.207 4.677 4.470 0.000 0.000 0.275 305 S C 1.127 175.735 174.600 0.013 0.000 1.345 305 S CA -0.646 57.560 58.200 0.009 0.000 1.031 305 S CB 0.629 63.836 63.200 0.011 0.000 0.892 305 S HN 0.426 nan 8.310 nan 0.000 0.529 306 I N 2.343 122.917 120.570 0.006 0.000 2.163 306 I HA -0.057 4.113 4.170 0.000 0.000 0.243 306 I C -0.377 175.759 176.117 0.032 0.000 1.085 306 I CA 0.671 61.975 61.300 0.007 0.000 1.347 306 I CB -2.960 35.035 38.000 -0.007 0.000 1.044 306 I HN 0.593 nan 8.210 nan 0.000 0.408 307 P HA -0.174 nan 4.420 nan 0.000 0.218 307 P C 1.620 178.952 177.300 0.052 0.000 1.148 307 P CA 1.483 64.609 63.100 0.042 0.000 0.822 307 P CB 0.039 31.756 31.700 0.028 0.000 0.784 308 E N -0.420 119.807 120.200 0.044 0.000 2.072 308 E HA -0.062 4.288 4.350 0.000 0.000 0.190 308 E C 2.193 178.834 176.600 0.069 0.000 0.982 308 E CA 0.580 57.006 56.400 0.044 0.000 0.803 308 E CB -0.324 29.393 29.700 0.029 0.000 0.755 308 E HN 0.158 nan 8.360 nan 0.000 0.453 309 I N 0.524 121.142 120.570 0.081 0.000 2.286 309 I HA -0.288 3.882 4.170 0.000 0.000 0.248 309 I C 2.435 178.715 176.117 0.272 0.000 1.115 309 I CA 0.926 62.306 61.300 0.133 0.000 1.392 309 I CB -0.157 37.888 38.000 0.074 0.000 1.065 309 I HN 0.252 nan 8.210 nan 0.000 0.418 310 M N -0.254 119.483 119.600 0.227 0.000 2.099 310 M HA -0.250 4.230 4.480 0.000 0.000 0.262 310 M C 2.438 178.877 176.300 0.232 0.000 1.067 310 M CA 1.740 57.238 55.300 0.330 0.000 1.124 310 M CB -0.440 32.276 32.600 0.193 0.000 1.353 310 M HN 0.243 nan 8.290 nan 0.000 0.410 311 Q N 0.267 120.138 119.800 0.119 0.000 2.096 311 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 311 Q C 1.998 178.000 176.000 0.004 0.000 0.982 311 Q CA 1.964 57.794 55.803 0.046 0.000 0.850 311 Q CB -0.103 28.653 28.738 0.030 0.000 0.901 311 Q HN 0.556 nan 8.270 nan 0.000 0.422 312 A N 0.079 122.919 122.820 0.033 0.000 1.908 312 A HA -0.141 4.179 4.320 0.000 0.000 0.218 312 A C 2.118 179.612 177.584 -0.149 0.000 1.181 312 A CA 1.862 53.885 52.037 -0.023 0.000 0.627 312 A CB -0.924 18.094 19.000 0.030 0.000 0.818 312 A HN 0.568 nan 8.150 nan 0.000 0.445 313 G N -2.878 105.786 108.800 -0.225 0.000 2.838 313 G HA2 0.374 4.334 3.960 0.000 0.000 0.210 313 G HA3 0.374 4.334 3.960 0.000 0.000 0.210 313 G C 1.168 175.502 174.900 -0.944 0.000 1.153 313 G CA 0.658 45.148 45.100 -1.016 0.000 0.778 313 G HN 1.687 nan 8.290 nan 0.000 0.539 314 G N -1.301 107.240 108.800 -0.431 0.000 2.176 314 G HA2 -0.245 3.715 3.960 0.000 0.000 0.253 314 G HA3 -0.245 3.715 3.960 0.000 0.000 0.253 314 G C 0.404 175.185 174.900 -0.198 0.000 0.979 314 G CA -0.069 44.857 45.100 -0.290 0.000 0.641 314 G HN 0.251 nan 8.290 nan 0.000 0.530 315 W N 1.364 122.673 121.300 0.014 0.000 2.264 315 W HA 0.361 5.021 4.660 0.000 0.000 0.331 315 W C 1.510 178.031 176.519 0.004 0.000 1.364 315 W CA 0.839 58.193 57.345 0.014 0.000 1.253 315 W CB 0.085 29.557 29.460 0.019 0.000 1.215 315 W HN 0.239 nan 8.180 nan 0.000 0.561 316 T N -1.215 113.461 114.554 0.204 0.000 3.037 316 T HA -0.019 4.331 4.350 0.000 0.000 0.251 316 T C 0.505 175.266 174.700 0.101 0.000 1.079 316 T CA 0.108 62.278 62.100 0.116 0.000 1.067 316 T CB 0.551 69.463 68.868 0.072 0.000 0.948 316 T HN 0.326 nan 8.240 nan 0.000 0.496 317 N N 0.682 119.452 118.700 0.116 0.000 2.292 317 N HA 0.289 5.029 4.740 0.000 0.000 0.303 317 N C 0.489 176.014 175.510 0.025 0.000 1.140 317 N CA -0.357 52.727 53.050 0.057 0.000 0.788 317 N CB 2.687 41.195 38.487 0.034 0.000 1.361 317 N HN -0.124 nan 8.380 nan 0.000 0.489 318 V N 1.847 121.755 119.914 -0.010 0.000 3.510 318 V HA -0.014 4.106 4.120 0.000 0.000 0.270 318 V C 1.841 177.875 176.094 -0.100 0.000 1.201 318 V CA 0.629 62.898 62.300 -0.051 0.000 1.166 318 V CB -0.914 30.886 31.823 -0.037 0.000 0.825 318 V HN 0.610 nan 8.190 nan 0.000 0.484 319 N N 0.950 119.594 118.700 -0.094 0.000 2.182 319 N HA 0.004 4.744 4.740 0.000 0.000 0.186 319 N C 1.841 177.232 175.510 -0.199 0.000 1.036 319 N CA 1.458 54.438 53.050 -0.118 0.000 0.850 319 N CB 0.048 38.489 38.487 -0.078 0.000 1.010 319 N HN 0.454 nan 8.380 nan 0.000 0.432 320 I N 1.244 121.682 120.570 -0.220 0.000 2.163 320 I HA -0.231 3.939 4.170 0.000 0.000 0.243 320 I C 2.376 178.096 176.117 -0.662 0.000 1.085 320 I CA 0.862 61.941 61.300 -0.368 0.000 1.347 320 I CB -0.807 37.068 38.000 -0.208 0.000 1.044 320 I HN -0.127 nan 8.210 nan 0.000 0.408 321 V N 0.712 120.181 119.914 -0.743 0.000 2.231 321 V HA -0.330 3.790 4.120 0.000 0.000 0.248 321 V C 2.609 178.430 176.094 -0.455 0.000 1.054 321 V CA 2.040 63.853 62.300 -0.812 0.000 1.015 321 V CB -0.662 30.841 31.823 -0.533 0.000 0.638 321 V HN 0.448 nan 8.190 nan 0.000 0.444 322 M N -0.116 119.300 119.600 -0.306 0.000 2.337 322 M HA -0.181 4.299 4.480 0.000 0.000 0.261 322 M C 1.951 178.132 176.300 -0.199 0.000 1.067 322 M CA 1.450 56.631 55.300 -0.199 0.000 1.074 322 M CB -1.423 31.089 32.600 -0.147 0.000 1.395 322 M HN 0.541 nan 8.290 nan 0.000 0.431 323 N N -0.964 117.562 118.700 -0.291 0.000 2.250 323 N HA -0.109 4.631 4.740 0.000 0.000 0.181 323 N C 1.572 176.930 175.510 -0.253 0.000 1.017 323 N CA 0.972 53.848 53.050 -0.290 0.000 0.866 323 N CB -0.022 38.235 38.487 -0.383 0.000 0.985 323 N HN 0.438 nan 8.380 nan 0.000 0.429 324 Y N 1.116 121.302 120.300 -0.191 0.000 2.373 324 Y HA 0.052 4.602 4.550 -0.000 0.000 0.293 324 Y C 1.875 177.707 175.900 -0.113 0.000 1.129 324 Y CA 0.379 58.400 58.100 -0.132 0.000 1.226 324 Y CB 0.111 38.484 38.460 -0.145 0.000 1.000 324 Y HN 0.017 nan 8.280 nan 0.000 0.549 325 I N -0.179 120.390 120.570 -0.001 0.000 3.684 325 I HA -0.085 4.085 4.170 0.000 0.000 0.304 325 I C 2.326 178.419 176.117 -0.040 0.000 1.278 325 I CA 0.294 61.579 61.300 -0.026 0.000 1.272 325 I CB -0.271 37.694 38.000 -0.059 0.000 1.029 325 I HN 0.095 nan 8.210 nan 0.000 0.458 326 R N 1.913 122.378 120.500 -0.058 0.000 2.159 326 R HA -0.151 4.189 4.340 0.000 0.000 0.237 326 R C 0.612 176.890 176.300 -0.037 0.000 1.131 326 R CA 1.426 57.488 56.100 -0.063 0.000 0.982 326 R CB -0.079 30.168 30.300 -0.089 0.000 0.868 326 R HN 0.320 nan 8.270 nan 0.000 0.453 327 N N 0.463 119.152 118.700 -0.019 0.000 2.467 327 N HA 0.058 4.798 4.740 0.000 0.000 0.278 327 N C -0.220 175.287 175.510 -0.005 0.000 1.306 327 N CA -0.043 53.000 53.050 -0.012 0.000 0.905 327 N CB 0.984 39.465 38.487 -0.009 0.000 1.236 327 N HN 0.147 nan 8.380 nan 0.000 0.509 328 L N -0.002 121.216 121.223 -0.009 0.000 2.731 328 L HA 0.257 4.597 4.340 0.000 0.000 0.240 328 L C 0.392 177.257 176.870 -0.009 0.000 1.120 328 L CA 0.341 55.178 54.840 -0.006 0.000 0.913 328 L CB 0.021 42.076 42.059 -0.007 0.000 1.213 328 L HN 0.030 nan 8.230 nan 0.000 0.515 329 D N 0.807 121.199 120.400 -0.014 0.000 2.434 329 D HA 0.188 4.828 4.640 0.000 0.000 0.252 329 D C -0.695 175.599 176.300 -0.010 0.000 1.185 329 D CA 0.591 54.582 54.000 -0.014 0.000 0.886 329 D CB 0.668 41.457 40.800 -0.018 0.000 1.148 329 D HN 0.226 nan 8.370 nan 0.000 0.483 330 S N 2.291 117.986 115.700 -0.008 0.000 2.537 330 S HA 0.183 4.653 4.470 0.000 0.000 0.271 330 S C -0.632 173.965 174.600 -0.005 0.000 1.148 330 S CA -1.105 57.092 58.200 -0.005 0.000 0.868 330 S CB 1.625 64.824 63.200 -0.002 0.000 1.115 330 S HN 0.391 nan 8.310 nan 0.000 0.461 331 E N 2.177 122.375 120.200 -0.004 0.000 2.752 331 E HA 0.048 4.398 4.350 0.000 0.000 0.241 331 E C 1.361 177.959 176.600 -0.003 0.000 1.016 331 E CA 0.738 57.136 56.400 -0.004 0.000 0.952 331 E CB 0.180 29.878 29.700 -0.003 0.000 0.921 331 E HN 0.728 nan 8.360 nan 0.000 0.515 332 T N 1.763 116.314 114.554 -0.004 0.000 2.942 332 T HA 0.122 4.472 4.350 0.000 0.000 0.265 332 T C 1.542 176.241 174.700 -0.002 0.000 1.062 332 T CA 0.544 62.642 62.100 -0.003 0.000 1.139 332 T CB -0.212 68.653 68.868 -0.004 0.000 0.883 332 T HN 0.869 nan 8.240 nan 0.000 0.468 333 G N 0.698 109.496 108.800 -0.003 0.000 2.157 333 G HA2 -0.129 3.831 3.960 0.000 0.000 0.239 333 G HA3 -0.129 3.831 3.960 0.000 0.000 0.239 333 G C 1.140 176.039 174.900 -0.002 0.000 0.982 333 G CA 0.465 45.564 45.100 -0.002 0.000 0.650 333 G HN 1.006 nan 8.290 nan 0.000 0.527 334 A N 0.003 122.822 122.820 -0.003 0.000 1.859 334 A HA 0.029 4.349 4.320 0.000 0.000 0.217 334 A C 2.450 180.032 177.584 -0.003 0.000 1.198 334 A CA 2.592 54.627 52.037 -0.003 0.000 0.629 334 A CB -0.361 18.637 19.000 -0.004 0.000 0.830 334 A HN 0.496 nan 8.150 nan 0.000 0.446 335 M N -0.260 119.338 119.600 -0.004 0.000 2.200 335 M HA -0.056 4.424 4.480 0.000 0.000 0.265 335 M C 1.991 178.289 176.300 -0.003 0.000 1.066 335 M CA 1.084 56.382 55.300 -0.004 0.000 1.127 335 M CB -1.119 31.478 32.600 -0.004 0.000 1.379 335 M HN 0.250 nan 8.290 nan 0.000 0.420 336 V N -0.599 119.314 119.914 -0.003 0.000 3.383 336 V HA -0.176 3.944 4.120 0.000 0.000 0.272 336 V C 2.135 178.228 176.094 -0.002 0.000 1.181 336 V CA 1.113 63.412 62.300 -0.002 0.000 1.171 336 V CB -1.035 30.787 31.823 -0.002 0.000 0.800 336 V HN 0.430 nan 8.190 nan 0.000 0.515 337 R N -1.172 119.327 120.500 -0.002 0.000 2.191 337 R HA 0.237 4.577 4.340 0.000 0.000 0.196 337 R C 2.072 178.371 176.300 -0.002 0.000 0.991 337 R CA -0.006 56.093 56.100 -0.001 0.000 1.075 337 R CB -0.060 30.239 30.300 -0.001 0.000 1.040 337 R HN 0.262 nan 8.270 nan 0.000 0.526 338 L N 1.195 122.417 121.223 -0.002 0.000 2.046 338 L HA -0.112 4.228 4.340 0.000 0.000 0.208 338 L C 2.042 178.911 176.870 -0.002 0.000 1.077 338 L CA 1.744 56.583 54.840 -0.002 0.000 0.747 338 L CB -0.542 41.515 42.059 -0.002 0.000 0.896 338 L HN 0.256 nan 8.230 nan 0.000 0.432 339 L N -0.677 120.545 121.223 -0.002 0.000 2.109 339 L HA -0.134 4.206 4.340 0.000 0.000 0.207 339 L C 1.660 178.529 176.870 -0.002 0.000 1.086 339 L CA 0.748 55.587 54.840 -0.002 0.000 0.760 339 L CB -0.221 41.836 42.059 -0.002 0.000 0.910 339 L HN 0.219 nan 8.230 nan 0.000 0.437 340 E N 0.304 120.503 120.200 -0.001 0.000 2.322 340 E HA 0.008 4.358 4.350 0.000 0.000 0.195 340 E C -0.620 175.979 176.600 -0.001 0.000 1.198 340 E CA 0.150 56.549 56.400 -0.001 0.000 1.132 340 E CB -0.002 29.697 29.700 -0.001 0.000 1.213 340 E HN 0.322 nan 8.360 nan 0.000 0.450 341 D N 0.000 120.399 120.400 -0.001 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 341 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683