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 2wbd_1_F DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHSA 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.316 176.300 0.027 0.000 2.045 9 D CA 0.000 54.014 54.000 0.023 0.000 0.868 9 D CB 0.000 40.818 40.800 0.030 0.000 0.688 10 V N 2.131 122.062 119.914 0.028 0.000 2.763 10 V HA 0.172 4.293 4.120 0.001 0.000 0.306 10 V C -0.134 175.996 176.094 0.061 0.000 1.059 10 V CA 0.435 62.755 62.300 0.035 0.000 1.138 10 V CB 0.771 32.613 31.823 0.032 0.000 0.940 10 V HN 0.497 nan 8.190 nan 0.000 0.489 11 N N 3.050 121.796 118.700 0.077 0.000 2.314 11 N HA 0.473 5.213 4.740 0.001 0.000 0.294 11 N C -0.412 175.214 175.510 0.193 0.000 1.029 11 N CA -0.128 53.007 53.050 0.141 0.000 0.845 11 N CB 2.233 40.823 38.487 0.172 0.000 1.321 11 N HN 0.917 nan 8.380 nan 0.000 0.481 12 T N -0.339 114.349 114.554 0.224 0.000 2.897 12 T HA 0.241 4.592 4.350 0.001 0.000 0.278 12 T C 1.544 176.452 174.700 0.347 0.000 0.981 12 T CA -0.648 61.610 62.100 0.264 0.000 0.973 12 T CB 0.998 69.966 68.868 0.166 0.000 1.092 12 T HN 0.232 nan 8.240 nan 0.000 0.543 13 L N 0.973 122.312 121.223 0.193 0.000 2.017 13 L HA -0.002 4.339 4.340 0.001 0.000 0.208 13 L C 2.607 179.475 176.870 -0.004 0.000 1.073 13 L CA 2.255 56.956 54.840 -0.230 0.000 0.745 13 L CB -1.643 40.059 42.059 -0.594 0.000 0.894 13 L HN 0.962 nan 8.230 nan 0.000 0.432 14 T N -0.181 114.387 114.554 0.023 0.000 2.652 14 T HA -0.258 4.093 4.350 0.001 0.000 0.267 14 T C 1.962 176.701 174.700 0.065 0.000 1.039 14 T CA 1.820 63.934 62.100 0.022 0.000 1.153 14 T CB -0.338 68.543 68.868 0.022 0.000 0.863 14 T HN 0.378 nan 8.240 nan 0.000 0.428 15 R N 0.029 120.592 120.500 0.105 0.000 2.096 15 R HA -0.139 4.202 4.340 0.001 0.000 0.240 15 R C 2.281 178.666 176.300 0.141 0.000 1.139 15 R CA 1.753 57.918 56.100 0.108 0.000 0.952 15 R CB -0.611 29.761 30.300 0.119 0.000 0.854 15 R HN 0.441 nan 8.270 nan 0.000 0.436 16 F N 0.670 120.673 119.950 0.088 0.000 2.095 16 F HA -0.218 4.310 4.527 0.001 0.000 0.298 16 F C 2.004 177.837 175.800 0.055 0.000 1.104 16 F CA 1.728 59.798 58.000 0.117 0.000 1.232 16 F CB -0.433 38.741 39.000 0.290 0.000 0.987 16 F HN -0.146 nan 8.300 nan 0.000 0.475 17 V N 0.747 120.711 119.914 0.083 0.000 2.295 17 V HA -0.348 3.773 4.120 0.001 0.000 0.246 17 V C 2.386 178.415 176.094 -0.109 0.000 1.049 17 V CA 2.412 64.678 62.300 -0.056 0.000 1.024 17 V CB -0.476 31.345 31.823 -0.005 0.000 0.648 17 V HN 0.430 nan 8.190 nan 0.000 0.447 18 M N -0.873 118.692 119.600 -0.059 0.000 2.175 18 M HA -0.182 4.298 4.480 0.001 0.000 0.264 18 M C 2.183 178.437 176.300 -0.076 0.000 1.063 18 M CA 1.761 57.028 55.300 -0.054 0.000 1.119 18 M CB -0.395 32.190 32.600 -0.025 0.000 1.377 18 M HN 0.351 nan 8.290 nan 0.000 0.415 19 E N 0.322 120.464 120.200 -0.097 0.000 2.072 19 E HA -0.195 4.156 4.350 0.001 0.000 0.191 19 E C 1.805 178.311 176.600 -0.157 0.000 0.985 19 E CA 0.996 57.332 56.400 -0.108 0.000 0.801 19 E CB 0.209 29.850 29.700 -0.099 0.000 0.750 19 E HN 0.384 nan 8.360 nan 0.000 0.452 20 E N -0.485 119.554 120.200 -0.269 0.000 2.208 20 E HA -0.097 4.254 4.350 0.001 0.000 0.193 20 E C 1.945 178.457 176.600 -0.147 0.000 0.988 20 E CA 0.895 57.136 56.400 -0.266 0.000 0.828 20 E CB -0.154 29.274 29.700 -0.453 0.000 0.763 20 E HN 0.384 nan 8.360 nan 0.000 0.478 21 G N 1.123 109.852 108.800 -0.119 0.000 2.394 21 G HA2 -0.219 3.742 3.960 0.001 0.000 0.215 21 G HA3 -0.219 3.742 3.960 0.001 0.000 0.215 21 G C 1.694 176.567 174.900 -0.045 0.000 1.165 21 G CA 0.054 45.115 45.100 -0.065 0.000 0.784 21 G HN 0.141 nan 8.290 nan 0.000 0.535 22 R N 0.232 120.702 120.500 -0.050 0.000 2.148 22 R HA 0.036 4.377 4.340 0.001 0.000 0.227 22 R C 2.502 178.783 176.300 -0.032 0.000 1.103 22 R CA 0.924 57.004 56.100 -0.034 0.000 0.983 22 R CB -0.107 30.174 30.300 -0.032 0.000 0.874 22 R HN 0.302 nan 8.270 nan 0.000 0.451 23 K N 0.223 120.596 120.400 -0.045 0.000 2.025 23 K HA -0.035 4.285 4.320 0.001 0.000 0.207 23 K C 1.932 178.518 176.600 -0.024 0.000 1.049 23 K CA 1.354 57.620 56.287 -0.036 0.000 0.933 23 K CB -0.033 32.437 32.500 -0.050 0.000 0.714 23 K HN 0.082 nan 8.250 nan 0.000 0.438 24 A N 0.779 123.584 122.820 -0.026 0.000 2.206 24 A HA -0.023 4.298 4.320 0.001 0.000 0.211 24 A C 0.539 178.122 177.584 -0.001 0.000 1.158 24 A CA 0.504 52.535 52.037 -0.010 0.000 0.761 24 A CB -0.218 18.777 19.000 -0.007 0.000 0.801 24 A HN 0.342 nan 8.150 nan 0.000 0.473 25 R N -1.870 118.627 120.500 -0.005 0.000 3.863 25 R HA -0.166 4.174 4.340 0.001 0.000 0.313 25 R C 0.778 177.084 176.300 0.009 0.000 1.202 25 R CA 0.626 56.726 56.100 0.001 0.000 0.852 25 R CB -2.412 27.889 30.300 0.002 0.000 1.292 25 R HN 0.699 nan 8.270 nan 0.000 0.519 26 G N -0.829 107.979 108.800 0.014 0.000 2.667 26 G HA2 0.153 4.113 3.960 0.001 0.000 0.250 26 G HA3 0.153 4.113 3.960 0.001 0.000 0.250 26 G C 1.258 176.176 174.900 0.029 0.000 1.212 26 G CA 0.072 45.190 45.100 0.030 0.000 0.874 26 G HN 0.299 nan 8.290 nan 0.000 0.561 27 T N -3.000 111.579 114.554 0.041 0.000 2.821 27 T HA 0.228 4.579 4.350 0.001 0.000 0.267 27 T C 1.779 176.501 174.700 0.037 0.000 1.046 27 T CA 1.486 63.608 62.100 0.036 0.000 1.139 27 T CB -0.125 68.767 68.868 0.040 0.000 0.871 27 T HN 2.137 nan 8.240 nan 0.000 0.454 28 G N 0.209 109.039 108.800 0.051 0.000 2.183 28 G HA2 -0.164 3.797 3.960 0.001 0.000 0.168 28 G HA3 -0.164 3.797 3.960 0.001 0.000 0.168 28 G C 0.545 175.482 174.900 0.061 0.000 1.008 28 G CA 0.372 45.494 45.100 0.038 0.000 0.677 28 G HN 0.491 nan 8.290 nan 0.000 0.498 29 E N -0.691 119.581 120.200 0.121 0.000 2.072 29 E HA 0.017 4.367 4.350 0.001 0.000 0.190 29 E C 2.481 179.190 176.600 0.182 0.000 0.982 29 E CA 1.222 57.736 56.400 0.191 0.000 0.803 29 E CB 0.002 29.858 29.700 0.260 0.000 0.755 29 E HN 0.419 nan 8.360 nan 0.000 0.453 30 L N 0.756 122.059 121.223 0.133 0.000 2.093 30 L HA -0.118 4.223 4.340 0.001 0.000 0.208 30 L C 2.174 178.959 176.870 -0.141 0.000 1.085 30 L CA 1.752 56.476 54.840 -0.194 0.000 0.755 30 L CB -0.645 41.244 42.059 -0.284 0.000 0.904 30 L HN 0.030 nan 8.230 nan 0.000 0.435 31 T N -0.721 113.795 114.554 -0.064 0.000 2.674 31 T HA -0.231 4.120 4.350 0.001 0.000 0.265 31 T C 1.811 176.471 174.700 -0.066 0.000 1.039 31 T CA 1.800 63.860 62.100 -0.066 0.000 1.150 31 T CB -0.173 68.670 68.868 -0.041 0.000 0.864 31 T HN 0.441 nan 8.240 nan 0.000 0.427 32 Q N 0.143 119.924 119.800 -0.032 0.000 2.173 32 Q HA -0.155 4.185 4.340 0.001 0.000 0.208 32 Q C 2.330 178.303 176.000 -0.045 0.000 0.989 32 Q CA 1.356 57.144 55.803 -0.025 0.000 0.872 32 Q CB -0.326 28.421 28.738 0.015 0.000 0.909 32 Q HN 0.370 nan 8.270 nan 0.000 0.420 33 L N -0.223 120.966 121.223 -0.057 0.000 2.072 33 L HA -0.090 4.250 4.340 0.001 0.000 0.205 33 L C 1.789 178.556 176.870 -0.173 0.000 1.079 33 L CA 1.601 56.386 54.840 -0.092 0.000 0.752 33 L CB -0.888 41.114 42.059 -0.095 0.000 0.906 33 L HN 0.189 nan 8.230 nan 0.000 0.436 34 L N 0.290 121.394 121.223 -0.199 0.000 2.017 34 L HA -0.217 4.123 4.340 0.001 0.000 0.208 34 L C 2.502 179.227 176.870 -0.242 0.000 1.073 34 L CA 1.793 56.480 54.840 -0.254 0.000 0.745 34 L CB -0.791 41.137 42.059 -0.219 0.000 0.894 34 L HN 0.469 nan 8.230 nan 0.000 0.432 35 N N -0.366 118.234 118.700 -0.167 0.000 2.137 35 N HA -0.197 4.543 4.740 0.001 0.000 0.190 35 N C 1.804 177.241 175.510 -0.122 0.000 1.017 35 N CA 1.797 54.769 53.050 -0.130 0.000 0.859 35 N CB 0.033 38.470 38.487 -0.083 0.000 1.002 35 N HN 0.126 nan 8.380 nan 0.000 0.428 36 S N -0.363 115.264 115.700 -0.123 0.000 2.387 36 S HA -0.031 4.439 4.470 0.001 0.000 0.226 36 S C 1.617 176.120 174.600 -0.160 0.000 1.026 36 S CA 0.529 58.663 58.200 -0.111 0.000 0.972 36 S CB -0.356 62.794 63.200 -0.083 0.000 0.814 36 S HN 0.332 nan 8.310 nan 0.000 0.477 37 L N 1.892 122.972 121.223 -0.238 0.000 2.046 37 L HA -0.068 4.272 4.340 0.001 0.000 0.208 37 L C 2.562 179.260 176.870 -0.287 0.000 1.077 37 L CA 1.684 56.323 54.840 -0.336 0.000 0.747 37 L CB -1.186 40.555 42.059 -0.531 0.000 0.896 37 L HN 0.556 nan 8.230 nan 0.000 0.432 38 C N -1.381 117.754 119.300 -0.275 0.000 2.425 38 C HA -0.152 4.309 4.460 0.001 0.000 0.277 38 C C 2.587 177.576 174.990 -0.002 0.000 1.280 38 C CA 1.418 60.313 59.018 -0.205 0.000 1.744 38 C CB -1.304 26.269 27.740 -0.277 0.000 1.989 38 C HN 0.622 nan 8.230 nan 0.000 0.491 39 T N 1.364 115.896 114.554 -0.036 0.000 2.746 39 T HA -0.027 4.323 4.350 0.001 0.000 0.267 39 T C 2.291 176.984 174.700 -0.012 0.000 1.039 39 T CA 1.945 64.042 62.100 -0.005 0.000 1.142 39 T CB -0.619 68.231 68.868 -0.030 0.000 0.866 39 T HN 0.778 nan 8.240 nan 0.000 0.444 40 A N 1.052 123.837 122.820 -0.057 0.000 1.877 40 A HA -0.068 4.253 4.320 0.001 0.000 0.216 40 A C 2.592 180.173 177.584 -0.005 0.000 1.186 40 A CA 1.439 53.439 52.037 -0.062 0.000 0.620 40 A CB -1.170 17.751 19.000 -0.133 0.000 0.822 40 A HN 0.329 nan 8.150 nan 0.000 0.443 41 V N 0.331 120.262 119.914 0.029 0.000 2.324 41 V HA -0.340 3.781 4.120 0.001 0.000 0.250 41 V C 2.503 178.732 176.094 0.225 0.000 1.060 41 V CA 2.541 64.944 62.300 0.172 0.000 1.042 41 V CB -0.678 31.248 31.823 0.173 0.000 0.650 41 V HN 0.575 nan 8.190 nan 0.000 0.450 42 K N -0.212 120.299 120.400 0.185 0.000 2.097 42 K HA -0.104 4.217 4.320 0.001 0.000 0.206 42 K C 2.282 178.893 176.600 0.019 0.000 1.049 42 K CA 1.354 57.699 56.287 0.096 0.000 0.933 42 K CB -0.363 32.165 32.500 0.047 0.000 0.717 42 K HN 0.503 nan 8.250 nan 0.000 0.442 43 A N 1.613 124.436 122.820 0.004 0.000 1.898 43 A HA -0.135 4.186 4.320 0.001 0.000 0.216 43 A C 2.116 179.661 177.584 -0.065 0.000 1.181 43 A CA 1.213 53.231 52.037 -0.031 0.000 0.620 43 A CB -0.551 18.430 19.000 -0.032 0.000 0.819 43 A HN 0.154 nan 8.150 nan 0.000 0.442 44 I N -0.801 119.722 120.570 -0.078 0.000 2.179 44 I HA -0.232 3.938 4.170 0.001 0.000 0.242 44 I C 2.816 178.708 176.117 -0.376 0.000 1.088 44 I CA 1.463 62.645 61.300 -0.197 0.000 1.357 44 I CB -0.464 37.432 38.000 -0.173 0.000 1.051 44 I HN 0.403 nan 8.210 nan 0.000 0.409 45 S N 0.206 115.726 115.700 -0.301 0.000 2.368 45 S HA -0.299 4.172 4.470 0.001 0.000 0.226 45 S C 2.321 176.833 174.600 -0.147 0.000 1.044 45 S CA 2.335 60.401 58.200 -0.224 0.000 1.062 45 S CB -0.429 62.815 63.200 0.073 0.000 0.931 45 S HN 0.489 nan 8.310 nan 0.000 0.440 46 S N 0.652 116.296 115.700 -0.093 0.000 2.359 46 S HA -0.104 4.366 4.470 0.001 0.000 0.224 46 S C 2.089 176.644 174.600 -0.076 0.000 1.035 46 S CA 1.700 59.859 58.200 -0.069 0.000 1.018 46 S CB -0.863 62.305 63.200 -0.052 0.000 0.876 46 S HN 0.707 nan 8.310 nan 0.000 0.448 47 A N 0.506 123.269 122.820 -0.096 0.000 1.933 47 A HA 0.005 4.325 4.320 0.001 0.000 0.218 47 A C 2.362 179.892 177.584 -0.090 0.000 1.175 47 A CA 1.722 53.711 52.037 -0.081 0.000 0.628 47 A CB -0.953 17.998 19.000 -0.082 0.000 0.814 47 A HN 0.465 nan 8.150 nan 0.000 0.444 48 V N -0.288 119.533 119.914 -0.154 0.000 2.358 48 V HA -0.172 3.949 4.120 0.001 0.000 0.246 48 V C 2.332 178.382 176.094 -0.073 0.000 1.047 48 V CA 2.018 64.229 62.300 -0.148 0.000 1.035 48 V CB -0.694 30.946 31.823 -0.304 0.000 0.658 48 V HN 0.441 nan 8.190 nan 0.000 0.452 49 R N 0.280 120.742 120.500 -0.063 0.000 2.343 49 R HA 0.071 4.411 4.340 0.001 0.000 0.202 49 R C 0.605 176.894 176.300 -0.019 0.000 1.023 49 R CA 0.020 56.103 56.100 -0.028 0.000 1.084 49 R CB -0.483 29.805 30.300 -0.021 0.000 0.956 49 R HN 0.228 nan 8.270 nan 0.000 0.478 50 K N -1.671 118.718 120.400 -0.019 0.000 3.117 50 K HA -0.179 4.141 4.320 0.001 0.000 0.269 50 K C -0.582 176.024 176.600 0.009 0.000 1.098 50 K CA 0.941 57.228 56.287 0.001 0.000 0.785 50 K CB -2.614 29.889 32.500 0.005 0.000 1.242 50 K HN 0.354 nan 8.250 nan 0.000 0.491 51 A N 0.073 122.892 122.820 -0.002 0.000 2.522 51 A HA 0.470 4.790 4.320 0.001 0.000 0.256 51 A C 1.621 179.221 177.584 0.026 0.000 1.086 51 A CA 1.173 53.214 52.037 0.007 0.000 0.763 51 A CB -0.026 18.968 19.000 -0.010 0.000 1.024 51 A HN 1.256 nan 8.150 nan 0.000 0.502 52 G N 2.095 110.932 108.800 0.061 0.000 2.176 52 G HA2 -0.275 3.685 3.960 0.001 0.000 0.253 52 G HA3 -0.275 3.685 3.960 0.001 0.000 0.253 52 G C 0.909 175.905 174.900 0.161 0.000 0.979 52 G CA 0.620 45.790 45.100 0.117 0.000 0.641 52 G HN 1.353 nan 8.290 nan 0.000 0.530 53 I N 1.525 122.169 120.570 0.123 0.000 2.300 53 I HA -0.015 4.156 4.170 0.001 0.000 0.252 53 I C 2.838 179.097 176.117 0.236 0.000 1.119 53 I CA 2.677 64.081 61.300 0.173 0.000 1.384 53 I CB -0.342 37.724 38.000 0.110 0.000 1.062 53 I HN 0.600 nan 8.210 nan 0.000 0.426 54 A N -0.422 122.485 122.820 0.145 0.000 1.948 54 A HA -0.289 4.031 4.320 0.001 0.000 0.220 54 A C 2.285 179.910 177.584 0.069 0.000 1.177 54 A CA 2.088 54.177 52.037 0.085 0.000 0.636 54 A CB -1.154 17.845 19.000 -0.002 0.000 0.815 54 A HN 0.659 nan 8.150 nan 0.000 0.449 55 H N -1.284 117.831 119.070 0.075 0.000 2.389 55 H HA -0.022 4.534 4.556 0.001 0.000 0.299 55 H C 2.094 177.446 175.328 0.039 0.000 1.081 55 H CA 1.523 57.599 56.048 0.046 0.000 1.345 55 H CB -0.122 29.654 29.762 0.025 0.000 1.393 55 H HN 0.477 nan 8.280 nan 0.000 0.520 56 L N 0.270 121.598 121.223 0.175 0.000 2.201 56 L HA -0.174 4.166 4.340 0.001 0.000 0.212 56 L C 1.162 177.964 176.870 -0.114 0.000 1.105 56 L CA 1.044 55.904 54.840 0.034 0.000 0.775 56 L CB -0.065 42.025 42.059 0.052 0.000 0.913 56 L HN 0.142 nan 8.230 nan 0.000 0.440 57 Y N -0.461 119.846 120.300 0.011 0.000 2.468 57 Y HA 0.337 4.887 4.550 0.001 0.000 0.268 57 Y C 1.405 177.293 175.900 -0.019 0.000 1.177 57 Y CA 0.261 58.358 58.100 -0.005 0.000 1.265 57 Y CB 0.572 39.027 38.460 -0.008 0.000 1.103 57 Y HN 0.185 nan 8.280 nan 0.000 0.522 58 G N 0.634 109.468 108.800 0.056 0.000 2.164 58 G HA2 -0.279 3.682 3.960 0.001 0.000 0.212 58 G HA3 -0.279 3.682 3.960 0.001 0.000 0.212 58 G C 0.963 175.851 174.900 -0.020 0.000 1.031 58 G CA 0.333 45.439 45.100 0.009 0.000 0.730 58 G HN 0.513 nan 8.290 nan 0.000 0.501 59 I N -0.269 120.257 120.570 -0.073 0.000 2.361 59 I HA 0.116 4.287 4.170 0.001 0.000 0.251 59 I C 2.212 178.252 176.117 -0.128 0.000 1.133 59 I CA 2.034 63.257 61.300 -0.130 0.000 1.413 59 I CB 0.089 37.950 38.000 -0.232 0.000 1.073 59 I HN 0.484 nan 8.210 nan 0.000 0.424 60 A N 0.618 123.362 122.820 -0.126 0.000 2.610 60 A HA 0.561 4.882 4.320 0.001 0.000 0.286 60 A C 0.734 178.312 177.584 -0.010 0.000 1.306 60 A CA 0.303 52.310 52.037 -0.050 0.000 0.942 60 A CB -0.800 18.200 19.000 0.000 0.000 1.112 60 A HN 0.626 nan 8.150 nan 0.000 0.527 73 L N 2.640 123.866 121.223 0.004 0.000 2.046 73 L HA -0.072 4.269 4.340 0.001 0.000 0.208 73 L C 1.523 178.395 176.870 0.004 0.000 1.077 73 L CA 2.744 57.583 54.840 -0.002 0.000 0.747 73 L CB -0.444 41.612 42.059 -0.004 0.000 0.896 73 L HN 0.538 nan 8.230 nan 0.000 0.432 74 D N -1.498 118.912 120.400 0.016 0.000 2.178 74 D HA -0.152 4.489 4.640 0.001 0.000 0.202 74 D C 1.970 178.289 176.300 0.032 0.000 0.974 74 D CA 1.533 55.551 54.000 0.030 0.000 0.841 74 D CB -0.851 39.970 40.800 0.034 0.000 0.953 74 D HN 0.260 nan 8.370 nan 0.000 0.478 75 V N 0.580 120.506 119.914 0.021 0.000 2.307 75 V HA -0.185 3.936 4.120 0.001 0.000 0.245 75 V C 2.632 178.738 176.094 0.020 0.000 1.045 75 V CA 1.340 63.653 62.300 0.021 0.000 1.024 75 V CB -0.739 31.091 31.823 0.012 0.000 0.651 75 V HN 0.168 nan 8.190 nan 0.000 0.449 76 L N 0.448 121.676 121.223 0.008 0.000 2.013 76 L HA -0.185 4.155 4.340 0.001 0.000 0.212 76 L C 2.508 179.378 176.870 -0.001 0.000 1.073 76 L CA 2.346 57.185 54.840 -0.002 0.000 0.753 76 L CB -0.809 41.242 42.059 -0.013 0.000 0.890 76 L HN 0.304 nan 8.230 nan 0.000 0.432 77 S N -0.478 115.224 115.700 0.004 0.000 2.368 77 S HA -0.202 4.269 4.470 0.001 0.000 0.225 77 S C 1.792 176.411 174.600 0.032 0.000 1.030 77 S CA 1.468 59.672 58.200 0.008 0.000 0.999 77 S CB -0.646 62.569 63.200 0.026 0.000 0.844 77 S HN 0.642 nan 8.310 nan 0.000 0.459 78 N N 1.412 120.157 118.700 0.075 0.000 2.084 78 N HA -0.138 4.602 4.740 0.001 0.000 0.190 78 N C 1.115 176.687 175.510 0.102 0.000 1.030 78 N CA 1.652 54.788 53.050 0.144 0.000 0.849 78 N CB -0.167 38.395 38.487 0.126 0.000 1.012 78 N HN 0.177 nan 8.380 nan 0.000 0.423 79 D N 0.058 120.490 120.400 0.052 0.000 2.144 79 D HA -0.109 4.532 4.640 0.001 0.000 0.199 79 D C 2.010 178.310 176.300 -0.000 0.000 0.984 79 D CA 0.630 54.649 54.000 0.031 0.000 0.834 79 D CB -0.343 40.468 40.800 0.019 0.000 0.955 79 D HN 0.334 nan 8.370 nan 0.000 0.465 80 L N 0.355 121.565 121.223 -0.022 0.000 2.012 80 L HA -0.183 4.158 4.340 0.001 0.000 0.210 80 L C 2.534 179.343 176.870 -0.101 0.000 1.073 80 L CA 0.880 55.689 54.840 -0.051 0.000 0.748 80 L CB -0.460 41.568 42.059 -0.052 0.000 0.891 80 L HN -0.033 nan 8.230 nan 0.000 0.431 81 V N -1.137 118.671 119.914 -0.176 0.000 2.270 81 V HA -0.293 3.827 4.120 0.001 0.000 0.245 81 V C 2.575 178.500 176.094 -0.282 0.000 1.043 81 V CA 1.447 63.522 62.300 -0.376 0.000 1.014 81 V CB -0.503 30.804 31.823 -0.861 0.000 0.645 81 V HN 0.329 nan 8.190 nan 0.000 0.447 82 M N 0.638 120.172 119.600 -0.110 0.000 2.151 82 M HA -0.273 4.208 4.480 0.001 0.000 0.256 82 M C 2.196 178.507 176.300 0.018 0.000 1.072 82 M CA 2.514 57.851 55.300 0.063 0.000 1.090 82 M CB -1.767 30.914 32.600 0.135 0.000 1.294 82 M HN 0.548 nan 8.290 nan 0.000 0.415 83 N N -0.269 118.431 118.700 0.001 0.000 2.120 83 N HA -0.134 4.606 4.740 0.001 0.000 0.188 83 N C 1.541 177.049 175.510 -0.003 0.000 1.024 83 N CA 1.489 54.543 53.050 0.006 0.000 0.852 83 N CB 0.015 38.504 38.487 0.003 0.000 1.003 83 N HN 0.120 nan 8.380 nan 0.000 0.424 84 M N 0.092 119.668 119.600 -0.040 0.000 2.117 84 M HA -0.051 4.430 4.480 0.001 0.000 0.262 84 M C 2.015 178.296 176.300 -0.032 0.000 1.065 84 M CA 1.119 56.391 55.300 -0.047 0.000 1.114 84 M CB -1.137 31.410 32.600 -0.089 0.000 1.361 84 M HN 0.250 nan 8.290 nan 0.000 0.408 85 L N -0.533 120.659 121.223 -0.052 0.000 2.005 85 L HA -0.228 4.113 4.340 0.001 0.000 0.207 85 L C 2.501 179.397 176.870 0.044 0.000 1.072 85 L CA 1.206 56.037 54.840 -0.015 0.000 0.744 85 L CB -0.725 41.319 42.059 -0.024 0.000 0.895 85 L HN 0.257 nan 8.230 nan 0.000 0.433 86 K N 0.251 120.679 120.400 0.046 0.000 2.052 86 K HA -0.243 4.077 4.320 0.001 0.000 0.215 86 K C 2.105 178.757 176.600 0.087 0.000 1.053 86 K CA 2.243 58.561 56.287 0.052 0.000 0.934 86 K CB -0.324 32.203 32.500 0.044 0.000 0.717 86 K HN 0.394 nan 8.250 nan 0.000 0.450 87 S N -0.031 115.740 115.700 0.118 0.000 2.603 87 S HA -0.028 4.442 4.470 0.001 0.000 0.220 87 S C 1.659 176.436 174.600 0.295 0.000 0.967 87 S CA 0.799 59.134 58.200 0.225 0.000 0.920 87 S CB 0.045 63.327 63.200 0.136 0.000 0.773 87 S HN 0.301 nan 8.310 nan 0.000 0.529 88 S N 0.556 116.378 115.700 0.204 0.000 2.489 88 S HA 0.119 4.589 4.470 0.001 0.000 0.228 88 S C 0.435 175.225 174.600 0.315 0.000 0.995 88 S CA -0.166 58.134 58.200 0.167 0.000 0.934 88 S CB -1.105 62.141 63.200 0.077 0.000 0.771 88 S HN 0.464 nan 8.310 nan 0.000 0.522 89 F N 0.248 120.208 119.950 0.017 0.000 3.040 89 F HA -0.184 4.344 4.527 0.001 0.000 0.298 89 F C 0.990 176.816 175.800 0.044 0.000 0.948 89 F CA 0.107 58.121 58.000 0.024 0.000 1.022 89 F CB -1.677 37.332 39.000 0.015 0.000 1.023 89 F HN 0.450 nan 8.300 nan 0.000 0.742 90 A N -1.907 121.024 122.820 0.184 0.000 2.664 90 A HA 0.465 4.785 4.320 0.001 0.000 0.222 90 A C 0.797 178.505 177.584 0.206 0.000 1.320 90 A CA 0.645 52.805 52.037 0.205 0.000 1.029 90 A CB 0.300 19.449 19.000 0.248 0.000 1.318 90 A HN 0.452 nan 8.150 nan 0.000 0.589 91 T N -3.279 111.352 114.554 0.129 0.000 2.940 91 T HA 0.527 4.878 4.350 0.001 0.000 0.288 91 T C 0.728 175.458 174.700 0.050 0.000 1.045 91 T CA -0.043 62.129 62.100 0.120 0.000 1.018 91 T CB 1.524 70.465 68.868 0.121 0.000 1.151 91 T HN 0.826 nan 8.240 nan 0.000 0.529 92 C N -0.599 118.733 119.300 0.052 0.000 3.296 92 C HA 0.587 5.047 4.460 0.001 0.000 0.561 92 C C 0.110 175.119 174.990 0.032 0.000 1.292 92 C CA -0.348 58.680 59.018 0.017 0.000 2.601 92 C CB -0.401 27.337 27.740 -0.004 0.000 3.617 92 C HN 0.646 nan 8.230 nan 0.000 0.502 93 V N 2.761 122.709 119.914 0.057 0.000 2.495 93 V HA 0.606 4.727 4.120 0.001 0.000 0.298 93 V C -0.763 175.388 176.094 0.096 0.000 1.031 93 V CA -0.096 62.239 62.300 0.058 0.000 0.871 93 V CB 1.613 33.460 31.823 0.039 0.000 0.988 93 V HN 0.427 nan 8.190 nan 0.000 0.432 94 L N 5.251 126.528 121.223 0.089 0.000 2.376 94 L HA 0.647 4.987 4.340 0.001 0.000 0.275 94 L C -0.765 176.113 176.870 0.013 0.000 0.987 94 L CA -0.685 54.227 54.840 0.121 0.000 0.828 94 L CB 2.113 44.288 42.059 0.193 0.000 1.249 94 L HN 0.339 nan 8.230 nan 0.000 0.409 95 V N 1.933 121.807 119.914 -0.066 0.000 2.435 95 V HA 0.537 4.658 4.120 0.001 0.000 0.290 95 V C -0.111 175.626 176.094 -0.595 0.000 1.030 95 V CA -0.279 61.905 62.300 -0.194 0.000 0.881 95 V CB 1.890 33.669 31.823 -0.074 0.000 0.983 95 V HN 0.775 nan 8.190 nan 0.000 0.445 96 S N 2.153 117.496 115.700 -0.595 0.000 2.538 96 S HA 0.301 4.772 4.470 0.001 0.000 0.288 96 S C 0.780 175.009 174.600 -0.618 0.000 1.108 96 S CA -0.538 57.118 58.200 -0.906 0.000 0.971 96 S CB 1.759 64.542 63.200 -0.694 0.000 1.041 96 S HN 0.883 nan 8.310 nan 0.000 0.483 97 E N 2.165 121.803 120.200 -0.936 0.000 2.253 97 E HA -0.206 4.145 4.350 0.001 0.000 0.202 97 E C 0.656 177.120 176.600 -0.226 0.000 1.014 97 E CA 1.461 57.448 56.400 -0.688 0.000 0.823 97 E CB 0.168 29.550 29.700 -0.531 0.000 0.736 97 E HN 0.644 nan 8.360 nan 0.000 0.478 98 E N 0.445 120.533 120.200 -0.187 0.000 2.385 98 E HA 0.011 4.362 4.350 0.001 0.000 0.194 98 E C -0.091 176.463 176.600 -0.077 0.000 1.013 98 E CA 0.325 56.670 56.400 -0.092 0.000 0.866 98 E CB 0.201 29.880 29.700 -0.034 0.000 0.832 98 E HN 0.264 nan 8.360 nan 0.000 0.500 99 D N 0.579 120.938 120.400 -0.067 0.000 2.256 99 D HA 0.101 4.742 4.640 0.001 0.000 0.246 99 D C 0.774 177.077 176.300 0.005 0.000 1.042 99 D CA -0.298 53.683 54.000 -0.031 0.000 0.841 99 D CB 2.340 43.135 40.800 -0.010 0.000 1.223 99 D HN -0.162 nan 8.370 nan 0.000 0.470 100 K N 0.851 121.193 120.400 -0.096 0.000 2.097 100 K HA -0.080 4.241 4.320 0.001 0.000 0.205 100 K C 0.217 176.715 176.600 -0.170 0.000 1.050 100 K CA 0.989 57.139 56.287 -0.228 0.000 0.938 100 K CB 0.303 32.560 32.500 -0.406 0.000 0.718 100 K HN 0.458 nan 8.250 nan 0.000 0.442 101 H N -1.217 117.922 119.070 0.114 0.000 2.670 101 H HA 0.343 4.899 4.556 0.001 0.000 0.361 101 H C -0.798 174.555 175.328 0.042 0.000 1.169 101 H CA -0.809 55.286 56.048 0.079 0.000 1.198 101 H CB 1.568 31.355 29.762 0.041 0.000 1.700 101 H HN 0.155 nan 8.280 nan 0.000 0.542 102 A N 2.340 125.251 122.820 0.152 0.000 2.540 102 A HA 0.141 4.462 4.320 0.001 0.000 0.239 102 A C 0.256 177.881 177.584 0.069 0.000 1.061 102 A CA -0.176 51.898 52.037 0.061 0.000 0.758 102 A CB -0.397 18.621 19.000 0.031 0.000 0.991 102 A HN 0.409 nan 8.150 nan 0.000 0.502 103 I N 3.827 124.427 120.570 0.051 0.000 2.352 103 I HA 0.135 4.305 4.170 0.001 0.000 0.290 103 I C 0.162 176.305 176.117 0.043 0.000 1.036 103 I CA -0.387 60.945 61.300 0.054 0.000 1.336 103 I CB 0.617 38.656 38.000 0.065 0.000 1.407 103 I HN 0.370 nan 8.210 nan 0.000 0.497 104 I N 7.237 127.825 120.570 0.029 0.000 2.291 104 I HA 0.144 4.314 4.170 0.001 0.000 0.292 104 I C 0.357 176.479 176.117 0.007 0.000 1.064 104 I CA -0.619 60.689 61.300 0.014 0.000 1.269 104 I CB 0.850 38.850 38.000 -0.000 0.000 1.418 104 I HN 0.114 nan 8.210 nan 0.000 0.485 105 V N 7.462 127.380 119.914 0.008 0.000 2.539 105 V HA -0.110 4.010 4.120 0.001 0.000 0.300 105 V C 1.107 177.179 176.094 -0.037 0.000 1.019 105 V CA -0.149 62.144 62.300 -0.011 0.000 1.160 105 V CB -0.433 31.381 31.823 -0.014 0.000 0.901 105 V HN 0.823 nan 8.190 nan 0.000 0.481 106 E N 6.962 127.136 120.200 -0.043 0.000 2.442 106 E HA 0.024 4.375 4.350 0.001 0.000 0.260 106 E C -1.929 174.616 176.600 -0.093 0.000 1.148 106 E CA -1.071 55.295 56.400 -0.055 0.000 0.976 106 E CB -0.066 29.608 29.700 -0.044 0.000 0.967 106 E HN 0.375 nan 8.360 nan 0.000 0.454 107 P HA -0.179 nan 4.420 nan 0.000 0.214 107 P C 0.513 177.722 177.300 -0.151 0.000 1.163 107 P CA 1.375 64.417 63.100 -0.096 0.000 0.883 107 P CB 0.069 31.731 31.700 -0.064 0.000 0.788 108 E N -0.297 119.809 120.200 -0.157 0.000 2.401 108 E HA -0.125 4.226 4.350 0.001 0.000 0.199 108 E C 1.370 177.653 176.600 -0.528 0.000 1.023 108 E CA 1.000 57.279 56.400 -0.202 0.000 0.859 108 E CB -0.608 29.035 29.700 -0.095 0.000 0.780 108 E HN 0.377 nan 8.360 nan 0.000 0.523 109 K N -0.145 119.900 120.400 -0.592 0.000 2.355 109 K HA 0.185 4.505 4.320 0.001 0.000 0.198 109 K C 0.620 176.857 176.600 -0.604 0.000 1.039 109 K CA -0.336 55.346 56.287 -1.008 0.000 1.075 109 K CB 0.643 32.836 32.500 -0.512 0.000 0.870 109 K HN -0.075 nan 8.250 nan 0.000 0.540 110 R N 0.601 120.896 120.500 -0.341 0.000 2.738 110 R HA 0.203 4.544 4.340 0.001 0.000 0.268 110 R C 0.136 176.370 176.300 -0.111 0.000 1.062 110 R CA 0.369 56.368 56.100 -0.168 0.000 1.158 110 R CB 0.715 30.945 30.300 -0.115 0.000 1.046 110 R HN 0.224 nan 8.270 nan 0.000 0.493 111 G N 0.009 108.779 108.800 -0.050 0.000 2.619 111 G HA2 0.142 4.102 3.960 0.001 0.000 0.305 111 G HA3 0.142 4.102 3.960 0.001 0.000 0.305 111 G C -0.836 174.025 174.900 -0.065 0.000 1.330 111 G CA -0.590 44.495 45.100 -0.025 0.000 0.789 111 G HN 0.600 nan 8.290 nan 0.000 0.487 112 K N -1.223 119.073 120.400 -0.172 0.000 2.404 112 K HA 0.275 4.596 4.320 0.001 0.000 0.194 112 K C -0.599 175.750 176.600 -0.418 0.000 1.023 112 K CA 0.170 56.257 56.287 -0.334 0.000 1.094 112 K CB 0.059 32.283 32.500 -0.460 0.000 0.841 112 K HN 0.319 nan 8.250 nan 0.000 0.523 113 Y N 0.697 121.024 120.300 0.045 0.000 2.457 113 Y HA 0.413 4.963 4.550 0.001 0.000 0.333 113 Y C -0.026 175.925 175.900 0.086 0.000 1.119 113 Y CA -1.334 56.806 58.100 0.067 0.000 1.143 113 Y CB 1.770 40.264 38.460 0.056 0.000 1.230 113 Y HN -0.315 nan 8.280 nan 0.000 0.469 114 V N 3.063 123.168 119.914 0.317 0.000 2.555 114 V HA 0.602 4.722 4.120 0.001 0.000 0.302 114 V C -0.784 175.493 176.094 0.306 0.000 1.038 114 V CA -0.902 61.552 62.300 0.257 0.000 0.887 114 V CB 1.628 33.583 31.823 0.219 0.000 0.991 114 V HN 0.516 nan 8.190 nan 0.000 0.434 115 V N 2.934 123.007 119.914 0.265 0.000 2.531 115 V HA 0.456 4.577 4.120 0.001 0.000 0.301 115 V C -0.442 175.826 176.094 0.291 0.000 1.034 115 V CA -0.504 61.974 62.300 0.296 0.000 0.865 115 V CB 1.804 33.809 31.823 0.303 0.000 0.995 115 V HN 0.998 nan 8.190 nan 0.000 0.424 116 C N 5.920 125.397 119.300 0.296 0.000 2.298 116 C HA 0.878 5.339 4.460 0.001 0.000 0.323 116 C C -0.323 174.843 174.990 0.293 0.000 1.284 116 C CA -0.978 58.163 59.018 0.205 0.000 1.577 116 C CB -0.449 27.454 27.740 0.272 0.000 2.249 116 C HN 0.835 nan 8.230 nan 0.000 0.497 117 F N 0.104 120.152 119.950 0.164 0.000 2.588 117 F HA 0.690 5.217 4.527 0.001 0.000 0.310 117 F C -0.825 174.972 175.800 -0.005 0.000 1.082 117 F CA -1.000 57.092 58.000 0.152 0.000 0.929 117 F CB 1.046 40.131 39.000 0.142 0.000 1.254 117 F HN 0.355 nan 8.300 nan 0.000 0.455 118 D N 4.167 124.726 120.400 0.265 0.000 2.373 118 D HA 0.349 4.989 4.640 0.001 0.000 0.227 118 D C -1.838 174.645 176.300 0.305 0.000 1.091 118 D CA -2.647 51.431 54.000 0.130 0.000 0.840 118 D CB 2.114 43.023 40.800 0.182 0.000 1.060 118 D HN 0.302 nan 8.370 nan 0.000 0.502 119 P HA -0.006 nan 4.420 nan 0.000 0.221 119 P C 0.349 177.780 177.300 0.218 0.000 1.150 119 P CA 0.278 63.563 63.100 0.308 0.000 0.800 119 P CB 0.848 32.722 31.700 0.291 0.000 0.787 120 L N 0.039 121.369 121.223 0.179 0.000 2.440 120 L HA 0.372 4.713 4.340 0.001 0.000 0.261 120 L C -1.100 175.850 176.870 0.135 0.000 1.382 120 L CA -0.671 54.270 54.840 0.167 0.000 0.871 120 L CB 0.682 42.810 42.059 0.115 0.000 1.052 120 L HN -0.320 nan 8.230 nan 0.000 0.509 121 D N 1.684 122.169 120.400 0.141 0.000 2.424 121 D HA 0.494 5.135 4.640 0.001 0.000 0.244 121 D C 1.314 177.670 176.300 0.093 0.000 1.134 121 D CA 1.884 55.949 54.000 0.109 0.000 0.881 121 D CB 1.000 41.857 40.800 0.096 0.000 1.191 121 D HN 0.744 nan 8.370 nan 0.000 0.445 122 G N 1.982 110.830 108.800 0.080 0.000 2.258 122 G HA2 -0.372 3.589 3.960 0.001 0.000 0.233 122 G HA3 -0.372 3.589 3.960 0.001 0.000 0.233 122 G C 1.419 176.358 174.900 0.066 0.000 1.006 122 G CA 0.855 45.995 45.100 0.068 0.000 0.620 122 G HN 0.836 nan 8.290 nan 0.000 0.511 123 S N 1.532 117.274 115.700 0.070 0.000 2.399 123 S HA -0.255 4.215 4.470 0.001 0.000 0.235 123 S C 2.605 177.235 174.600 0.049 0.000 1.063 123 S CA 2.790 61.026 58.200 0.058 0.000 1.070 123 S CB -1.168 62.066 63.200 0.056 0.000 0.904 123 S HN 1.944 nan 8.310 nan 0.000 0.456 124 S N 3.033 118.765 115.700 0.052 0.000 2.407 124 S HA -0.177 4.293 4.470 0.001 0.000 0.235 124 S C 1.292 175.921 174.600 0.047 0.000 1.036 124 S CA 1.401 59.631 58.200 0.049 0.000 1.013 124 S CB -0.906 62.327 63.200 0.055 0.000 0.820 124 S HN 0.762 nan 8.310 nan 0.000 0.476 125 N N 0.428 119.158 118.700 0.050 0.000 2.320 125 N HA 0.341 5.082 4.740 0.001 0.000 0.237 125 N C 0.628 176.161 175.510 0.038 0.000 1.129 125 N CA -0.015 53.062 53.050 0.044 0.000 0.854 125 N CB 0.192 38.708 38.487 0.047 0.000 1.083 125 N HN 0.374 nan 8.380 nan 0.000 0.504 126 I N 0.845 121.438 120.570 0.039 0.000 3.176 126 I HA -0.175 3.995 4.170 0.001 0.000 0.275 126 I C 1.216 177.352 176.117 0.031 0.000 1.298 126 I CA 0.831 62.152 61.300 0.035 0.000 1.445 126 I CB 0.134 38.154 38.000 0.033 0.000 1.075 126 I HN 0.022 nan 8.210 nan 0.000 0.482 127 D N 0.455 120.874 120.400 0.032 0.000 2.149 127 D HA -0.209 4.432 4.640 0.001 0.000 0.198 127 D C 1.874 178.190 176.300 0.025 0.000 0.990 127 D CA 1.638 55.656 54.000 0.030 0.000 0.839 127 D CB -0.275 40.544 40.800 0.031 0.000 0.948 127 D HN 0.570 nan 8.370 nan 0.000 0.460 128 C N -0.224 119.091 119.300 0.025 0.000 2.589 128 C HA 0.493 4.954 4.460 0.001 0.000 0.307 128 C C 1.370 176.372 174.990 0.019 0.000 1.328 128 C CA -0.710 58.321 59.018 0.021 0.000 1.742 128 C CB -1.587 26.166 27.740 0.021 0.000 2.037 128 C HN 0.326 nan 8.230 nan 0.000 0.592 129 L N -0.681 120.555 121.223 0.021 0.000 3.970 129 L HA -0.182 4.159 4.340 0.001 0.000 0.425 129 L C 0.780 177.665 176.870 0.025 0.000 1.162 129 L CA 0.418 55.270 54.840 0.022 0.000 0.968 129 L CB -2.105 39.963 42.059 0.015 0.000 1.896 129 L HN 0.539 nan 8.230 nan 0.000 1.006 130 V N 0.740 120.668 119.914 0.024 0.000 2.763 130 V HA 0.069 4.189 4.120 0.001 0.000 0.306 130 V C 1.340 177.453 176.094 0.032 0.000 1.059 130 V CA 0.560 62.872 62.300 0.020 0.000 1.138 130 V CB 1.519 33.349 31.823 0.012 0.000 0.940 130 V HN 0.381 nan 8.190 nan 0.000 0.489 131 S N 4.704 120.420 115.700 0.026 0.000 2.561 131 S HA 0.223 4.693 4.470 0.001 0.000 0.294 131 S C -0.173 174.462 174.600 0.058 0.000 1.294 131 S CA 0.318 58.544 58.200 0.043 0.000 1.055 131 S CB 0.573 63.781 63.200 0.012 0.000 0.819 131 S HN 1.160 nan 8.310 nan 0.000 0.503 132 V N 0.048 120.038 119.914 0.126 0.000 3.155 132 V HA 1.112 5.233 4.120 0.001 0.000 0.313 132 V C 0.198 176.427 176.094 0.224 0.000 1.162 132 V CA -0.380 62.020 62.300 0.167 0.000 1.048 132 V CB 1.777 33.710 31.823 0.183 0.000 1.092 132 V HN 1.017 nan 8.190 nan 0.000 0.447 133 G N -0.381 108.543 108.800 0.207 0.000 2.559 133 G HA2 0.618 4.579 3.960 0.001 0.000 0.291 133 G HA3 0.618 4.579 3.960 0.001 0.000 0.291 133 G C -1.168 173.843 174.900 0.186 0.000 1.424 133 G CA -0.243 44.887 45.100 0.051 0.000 0.786 133 G HN 0.966 nan 8.290 nan 0.000 0.485 134 T N 0.961 115.605 114.554 0.150 0.000 2.779 134 T HA 0.612 4.963 4.350 0.001 0.000 0.280 134 T C -0.013 174.849 174.700 0.271 0.000 0.987 134 T CA -0.138 62.117 62.100 0.258 0.000 0.966 134 T CB 1.055 70.102 68.868 0.299 0.000 0.933 134 T HN 0.445 nan 8.240 nan 0.000 0.442 135 I N 4.059 124.793 120.570 0.274 0.000 2.412 135 I HA 0.697 4.867 4.170 0.001 0.000 0.296 135 I C -0.642 175.679 176.117 0.340 0.000 0.987 135 I CA -1.172 60.262 61.300 0.224 0.000 1.180 135 I CB 1.223 39.312 38.000 0.148 0.000 1.340 135 I HN 0.646 nan 8.210 nan 0.000 0.455 136 F N 2.539 122.588 119.950 0.164 0.000 2.601 136 F HA 0.939 5.466 4.527 0.001 0.000 0.309 136 F C -0.393 175.439 175.800 0.053 0.000 1.089 136 F CA -0.869 57.221 58.000 0.150 0.000 0.940 136 F CB 1.626 40.679 39.000 0.088 0.000 1.273 136 F HN 0.463 nan 8.300 nan 0.000 0.450 137 G N 2.497 111.416 108.800 0.199 0.000 2.662 137 G HA2 0.698 4.659 3.960 0.001 0.000 0.302 137 G HA3 0.698 4.659 3.960 0.001 0.000 0.302 137 G C -1.953 172.923 174.900 -0.041 0.000 1.389 137 G CA -0.990 44.080 45.100 -0.051 0.000 0.998 137 G HN 0.790 nan 8.290 nan 0.000 0.502 138 I N 1.145 121.567 120.570 -0.246 0.000 2.436 138 I HA 0.423 4.594 4.170 0.001 0.000 0.289 138 I C -1.119 174.811 176.117 -0.312 0.000 1.010 138 I CA -0.810 60.400 61.300 -0.151 0.000 1.098 138 I CB 1.961 39.885 38.000 -0.127 0.000 1.266 138 I HN 0.387 nan 8.210 nan 0.000 0.434 139 Y N 3.954 124.320 120.300 0.111 0.000 2.509 139 Y HA 0.556 5.107 4.550 0.001 0.000 0.341 139 Y C 0.237 176.302 175.900 0.276 0.000 1.038 139 Y CA -0.833 57.348 58.100 0.135 0.000 1.089 139 Y CB 1.599 40.108 38.460 0.082 0.000 1.241 139 Y HN 0.400 nan 8.280 nan 0.000 0.468 140 R N 1.920 122.656 120.500 0.393 0.000 2.390 140 R HA 0.177 4.518 4.340 0.001 0.000 0.291 140 R C -0.321 176.045 176.300 0.110 0.000 1.070 140 R CA -0.684 55.532 56.100 0.193 0.000 1.014 140 R CB 0.631 31.011 30.300 0.132 0.000 1.007 140 R HN 0.612 nan 8.270 nan 0.000 0.466 141 K N 3.491 123.894 120.400 0.005 0.000 2.436 141 K HA -0.076 4.244 4.320 0.001 0.000 0.282 141 K C 0.546 177.138 176.600 -0.014 0.000 1.044 141 K CA 0.352 56.635 56.287 -0.006 0.000 1.028 141 K CB 0.748 33.225 32.500 -0.038 0.000 0.919 141 K HN 0.474 nan 8.250 nan 0.000 0.474 142 K N 2.230 122.626 120.400 -0.007 0.000 2.044 142 K HA -0.056 4.264 4.320 0.001 0.000 0.204 142 K C 0.717 177.308 176.600 -0.014 0.000 1.045 142 K CA 0.990 57.274 56.287 -0.005 0.000 0.951 142 K CB 0.026 32.521 32.500 -0.007 0.000 0.738 142 K HN 0.811 nan 8.250 nan 0.000 0.443 143 S N -0.690 114.997 115.700 -0.020 0.000 2.640 143 S HA 0.038 4.509 4.470 0.001 0.000 0.262 143 S C 0.831 175.417 174.600 -0.024 0.000 1.232 143 S CA 0.139 58.326 58.200 -0.021 0.000 0.988 143 S CB 1.199 64.386 63.200 -0.022 0.000 1.034 143 S HN 0.345 nan 8.310 nan 0.000 0.569 144 T N -2.841 111.700 114.554 -0.022 0.000 3.111 144 T HA 0.274 4.624 4.350 0.001 0.000 0.284 144 T C -0.474 174.212 174.700 -0.023 0.000 0.983 144 T CA -0.564 61.522 62.100 -0.024 0.000 0.900 144 T CB -0.409 68.447 68.868 -0.020 0.000 1.132 144 T HN 0.635 nan 8.240 nan 0.000 0.531 145 D N 1.411 121.797 120.400 -0.023 0.000 2.388 145 D HA 0.163 4.803 4.640 0.001 0.000 0.254 145 D C 0.073 176.358 176.300 -0.024 0.000 1.111 145 D CA -0.741 53.246 54.000 -0.022 0.000 0.993 145 D CB 0.850 41.638 40.800 -0.020 0.000 1.118 145 D HN 0.206 nan 8.370 nan 0.000 0.502 146 E N 0.928 121.115 120.200 -0.023 0.000 3.471 146 E HA -0.094 4.256 4.350 0.001 0.000 0.240 146 E C -1.992 174.593 176.600 -0.024 0.000 0.916 146 E CA -0.663 55.722 56.400 -0.024 0.000 0.943 146 E CB -0.059 29.627 29.700 -0.023 0.000 0.889 146 E HN 0.038 nan 8.360 nan 0.000 0.575 147 P HA -0.056 nan 4.420 nan 0.000 0.261 147 P C -0.934 176.354 177.300 -0.020 0.000 1.183 147 P CA 0.340 63.427 63.100 -0.022 0.000 0.761 147 P CB 0.783 32.471 31.700 -0.019 0.000 0.785 148 S N 0.450 116.138 115.700 -0.021 0.000 2.651 148 S HA 0.291 4.762 4.470 0.001 0.000 0.279 148 S C 1.085 175.672 174.600 -0.022 0.000 1.148 148 S CA -0.800 57.387 58.200 -0.022 0.000 0.837 148 S CB 1.524 64.708 63.200 -0.027 0.000 1.138 148 S HN 0.411 nan 8.310 nan 0.000 0.478 149 E N 0.743 120.932 120.200 -0.019 0.000 2.253 149 E HA -0.258 4.092 4.350 0.001 0.000 0.202 149 E C 1.539 178.117 176.600 -0.037 0.000 1.014 149 E CA 1.347 57.736 56.400 -0.019 0.000 0.823 149 E CB -0.046 29.651 29.700 -0.005 0.000 0.736 149 E HN 0.507 nan 8.360 nan 0.000 0.478 150 K N 0.614 120.991 120.400 -0.038 0.000 2.147 150 K HA -0.158 4.163 4.320 0.001 0.000 0.205 150 K C 1.269 177.828 176.600 -0.069 0.000 1.049 150 K CA 1.241 57.498 56.287 -0.049 0.000 0.936 150 K CB -0.114 32.362 32.500 -0.039 0.000 0.722 150 K HN 0.281 nan 8.250 nan 0.000 0.446 151 D N -0.245 120.118 120.400 -0.061 0.000 2.371 151 D HA -0.070 4.571 4.640 0.001 0.000 0.221 151 D C 1.155 177.380 176.300 -0.126 0.000 0.986 151 D CA 0.472 54.428 54.000 -0.073 0.000 0.899 151 D CB 0.394 41.172 40.800 -0.037 0.000 0.902 151 D HN 0.195 nan 8.370 nan 0.000 0.530 152 A N -0.074 122.668 122.820 -0.130 0.000 2.220 152 A HA 0.137 4.458 4.320 0.001 0.000 0.211 152 A C 1.610 179.035 177.584 -0.266 0.000 1.176 152 A CA -0.152 51.776 52.037 -0.181 0.000 0.834 152 A CB 0.030 18.984 19.000 -0.076 0.000 0.868 152 A HN 0.127 nan 8.150 nan 0.000 0.488 153 L N 1.220 122.321 121.223 -0.202 0.000 2.862 153 L HA 0.111 4.452 4.340 0.001 0.000 0.240 153 L C 0.160 176.904 176.870 -0.209 0.000 1.283 153 L CA -0.173 54.562 54.840 -0.176 0.000 1.117 153 L CB -0.505 41.490 42.059 -0.105 0.000 1.444 153 L HN 0.432 nan 8.230 nan 0.000 0.456 154 Q N 1.419 120.995 119.800 -0.374 0.000 2.312 154 Q HA 0.310 4.650 4.340 0.001 0.000 0.236 154 Q C -2.088 173.798 176.000 -0.190 0.000 0.965 154 Q CA -1.874 53.737 55.803 -0.319 0.000 0.894 154 Q CB 0.662 29.121 28.738 -0.465 0.000 1.225 154 Q HN 0.025 nan 8.270 nan 0.000 0.478 155 P HA 0.020 nan 4.420 nan 0.000 0.276 155 P C 0.183 177.596 177.300 0.188 0.000 1.252 155 P CA -0.164 62.968 63.100 0.054 0.000 0.802 155 P CB 0.625 32.354 31.700 0.049 0.000 1.035 156 G N 1.457 110.367 108.800 0.183 0.000 2.442 156 G HA2 -0.255 3.705 3.960 0.001 0.000 0.219 156 G HA3 -0.255 3.705 3.960 0.001 0.000 0.219 156 G C 1.504 176.541 174.900 0.228 0.000 1.141 156 G CA 0.228 45.461 45.100 0.222 0.000 0.763 156 G HN 0.395 nan 8.290 nan 0.000 0.554 157 R N 0.569 121.180 120.500 0.184 0.000 2.244 157 R HA -0.093 4.247 4.340 0.001 0.000 0.252 157 R C 1.380 177.797 176.300 0.195 0.000 1.177 157 R CA 1.108 57.310 56.100 0.170 0.000 1.004 157 R CB -0.494 29.876 30.300 0.115 0.000 0.873 157 R HN 0.327 nan 8.270 nan 0.000 0.469 158 N N 0.056 118.904 118.700 0.246 0.000 2.280 158 N HA 0.085 4.825 4.740 0.001 0.000 0.192 158 N C 0.230 175.873 175.510 0.220 0.000 1.109 158 N CA 0.021 53.229 53.050 0.263 0.000 0.855 158 N CB 0.225 38.889 38.487 0.296 0.000 0.974 158 N HN 0.112 nan 8.380 nan 0.000 0.482 159 L N 0.557 121.795 121.223 0.025 0.000 2.490 159 L HA -0.003 4.338 4.340 0.001 0.000 0.274 159 L C 1.393 178.095 176.870 -0.279 0.000 1.201 159 L CA -0.178 54.380 54.840 -0.470 0.000 0.869 159 L CB 0.995 42.566 42.059 -0.814 0.000 1.123 159 L HN -0.070 nan 8.230 nan 0.000 0.484 160 V N 2.906 122.637 119.914 -0.305 0.000 2.685 160 V HA 0.202 4.323 4.120 0.001 0.000 0.244 160 V C 0.621 176.629 176.094 -0.142 0.000 1.054 160 V CA 1.204 63.440 62.300 -0.106 0.000 1.076 160 V CB 0.250 32.057 31.823 -0.027 0.000 0.725 160 V HN 0.856 nan 8.190 nan 0.000 0.467 161 A N -1.020 121.602 122.820 -0.329 0.000 2.577 161 A HA 0.876 5.197 4.320 0.001 0.000 0.297 161 A C -0.966 176.394 177.584 -0.373 0.000 1.060 161 A CA 0.194 52.090 52.037 -0.235 0.000 0.697 161 A CB 1.431 20.397 19.000 -0.057 0.000 1.281 161 A HN 0.668 nan 8.150 nan 0.000 0.402 162 A N 0.156 122.775 122.820 -0.335 0.000 2.594 162 A HA 1.051 5.372 4.320 0.001 0.000 0.291 162 A C 0.087 177.374 177.584 -0.495 0.000 1.105 162 A CA 0.054 51.847 52.037 -0.407 0.000 0.694 162 A CB 1.338 20.058 19.000 -0.467 0.000 1.291 162 A HN 2.715 nan 8.150 nan 0.000 0.410 163 G N -1.273 106.788 108.800 -1.231 0.000 2.393 163 G HA2 0.662 4.622 3.960 0.001 0.000 0.264 163 G HA3 0.662 4.622 3.960 0.001 0.000 0.264 163 G C -1.407 172.923 174.900 -0.949 0.000 1.221 163 G CA 0.458 44.984 45.100 -0.958 0.000 0.912 163 G HN 2.180 nan 8.290 nan 0.000 0.483 164 Y N -2.411 117.613 120.300 -0.461 0.000 2.689 164 Y HA 0.845 5.395 4.550 0.001 0.000 0.333 164 Y C -0.481 175.417 175.900 -0.003 0.000 1.208 164 Y CA -1.362 56.650 58.100 -0.148 0.000 1.055 164 Y CB 1.221 39.593 38.460 -0.147 0.000 1.304 164 Y HN 1.394 nan 8.280 nan 0.000 0.455 165 A N 2.035 124.947 122.820 0.154 0.000 2.330 165 A HA 0.697 5.018 4.320 0.001 0.000 0.313 165 A C -2.065 175.308 177.584 -0.351 0.000 1.124 165 A CA -0.662 51.305 52.037 -0.116 0.000 0.774 165 A CB 1.233 20.142 19.000 -0.151 0.000 1.198 165 A HN 0.904 nan 8.150 nan 0.000 0.465 166 L N 2.684 123.724 121.223 -0.304 0.000 2.296 166 L HA 0.650 4.990 4.340 0.001 0.000 0.286 166 L C -1.495 175.134 176.870 -0.402 0.000 1.023 166 L CA -0.266 54.374 54.840 -0.333 0.000 0.812 166 L CB 0.663 42.614 42.059 -0.181 0.000 1.223 166 L HN 0.575 nan 8.230 nan 0.000 0.421 167 Y N 5.429 125.753 120.300 0.040 0.000 2.888 167 Y HA 0.578 5.129 4.550 0.001 0.000 0.341 167 Y C 0.941 176.848 175.900 0.012 0.000 1.241 167 Y CA -0.270 57.847 58.100 0.029 0.000 1.440 167 Y CB 0.244 38.724 38.460 0.034 0.000 1.517 167 Y HN 0.731 nan 8.280 nan 0.000 0.518 168 G N 0.464 109.315 108.800 0.086 0.000 3.365 168 G HA2 0.101 4.062 3.960 0.001 0.000 0.185 168 G HA3 0.101 4.062 3.960 0.001 0.000 0.185 168 G C 1.237 176.171 174.900 0.057 0.000 1.565 168 G CA 0.181 45.314 45.100 0.055 0.000 0.984 168 G HN 0.398 nan 8.290 nan 0.000 0.604 169 S N -0.597 115.126 115.700 0.039 0.000 2.406 169 S HA 0.430 4.900 4.470 0.001 0.000 0.228 169 S C 1.011 175.629 174.600 0.031 0.000 1.020 169 S CA 1.093 59.313 58.200 0.034 0.000 0.965 169 S CB -0.227 62.992 63.200 0.031 0.000 0.798 169 S HN 1.129 nan 8.310 nan 0.000 0.488 170 A N 0.358 123.196 122.820 0.030 0.000 2.435 170 A HA 0.720 5.040 4.320 0.001 0.000 0.296 170 A C -0.501 177.108 177.584 0.040 0.000 1.147 170 A CA -0.686 51.368 52.037 0.028 0.000 0.775 170 A CB 1.191 20.200 19.000 0.015 0.000 1.340 170 A HN 0.173 nan 8.150 nan 0.000 0.427 171 T N 1.800 116.386 114.554 0.054 0.000 2.744 171 T HA 0.527 4.878 4.350 0.001 0.000 0.291 171 T C -0.324 174.425 174.700 0.082 0.000 0.957 171 T CA 0.185 62.338 62.100 0.089 0.000 1.002 171 T CB 0.151 69.134 68.868 0.191 0.000 0.919 171 T HN 0.590 nan 8.240 nan 0.000 0.468 172 M N 4.897 124.515 119.600 0.030 0.000 2.393 172 M HA 0.631 5.112 4.480 0.001 0.000 0.316 172 M C -1.741 174.571 176.300 0.020 0.000 1.087 172 M CA -1.050 54.280 55.300 0.049 0.000 0.937 172 M CB 1.539 34.084 32.600 -0.092 0.000 1.668 172 M HN 0.526 nan 8.290 nan 0.000 0.438 173 L N 5.999 127.278 121.223 0.094 0.000 2.280 173 L HA 0.602 4.942 4.340 0.001 0.000 0.287 173 L C -1.547 175.253 176.870 -0.117 0.000 1.023 173 L CA -0.535 54.237 54.840 -0.113 0.000 0.819 173 L CB 1.422 43.205 42.059 -0.459 0.000 1.212 173 L HN 0.585 nan 8.230 nan 0.000 0.420 174 V N 6.409 126.107 119.914 -0.360 0.000 2.350 174 V HA 0.324 4.445 4.120 0.001 0.000 0.276 174 V C -0.288 175.622 176.094 -0.307 0.000 1.028 174 V CA -0.485 61.566 62.300 -0.415 0.000 0.860 174 V CB 1.391 32.683 31.823 -0.884 0.000 0.990 174 V HN 0.542 nan 8.190 nan 0.000 0.453 175 L N 5.751 126.931 121.223 -0.071 0.000 2.280 175 L HA 0.837 5.177 4.340 0.001 0.000 0.287 175 L C 0.252 177.155 176.870 0.054 0.000 1.023 175 L CA -0.155 54.699 54.840 0.023 0.000 0.819 175 L CB 1.133 43.238 42.059 0.076 0.000 1.212 175 L HN 0.683 nan 8.230 nan 0.000 0.420 176 A N 6.818 129.682 122.820 0.074 0.000 2.304 176 A HA 0.880 5.201 4.320 0.001 0.000 0.323 176 A C -0.424 177.358 177.584 0.330 0.000 1.195 176 A CA -0.501 51.634 52.037 0.164 0.000 0.826 176 A CB 0.700 19.811 19.000 0.184 0.000 1.184 176 A HN 0.814 nan 8.150 nan 0.000 0.496 177 M N 0.340 120.092 119.600 0.253 0.000 3.163 177 M HA 0.272 4.753 4.480 0.001 0.000 0.287 177 M C -0.145 176.253 176.300 0.163 0.000 1.323 177 M CA -0.762 54.698 55.300 0.267 0.000 0.760 177 M CB 0.747 33.465 32.600 0.197 0.000 1.770 177 M HN 0.634 nan 8.290 nan 0.000 0.431 178 D N 0.869 121.354 120.400 0.141 0.000 2.123 178 D HA -0.108 4.533 4.640 0.001 0.000 0.196 178 D C 1.712 178.041 176.300 0.049 0.000 0.992 178 D CA 1.564 55.611 54.000 0.079 0.000 0.833 178 D CB -0.200 40.644 40.800 0.073 0.000 0.954 178 D HN 0.721 nan 8.370 nan 0.000 0.455 179 C N -0.573 118.769 119.300 0.071 0.000 2.525 179 C HA 0.582 5.042 4.460 0.001 0.000 0.279 179 C C 1.269 176.304 174.990 0.075 0.000 1.437 179 C CA -0.030 59.030 59.018 0.070 0.000 1.704 179 C CB -1.320 26.472 27.740 0.085 0.000 1.672 179 C HN 0.381 nan 8.230 nan 0.000 0.582 180 G N -0.337 108.495 108.800 0.053 0.000 2.483 180 G HA2 0.145 4.105 3.960 0.001 0.000 0.521 180 G HA3 0.145 4.105 3.960 0.001 0.000 0.521 180 G C -0.992 173.932 174.900 0.039 0.000 1.278 180 G CA -0.337 44.777 45.100 0.023 0.000 0.965 180 G HN 0.783 nan 8.290 nan 0.000 0.504 181 V N 1.165 121.079 119.914 -0.000 0.000 2.407 181 V HA 0.572 4.693 4.120 0.001 0.000 0.278 181 V C 0.194 176.256 176.094 -0.054 0.000 1.037 181 V CA -0.565 61.727 62.300 -0.014 0.000 0.900 181 V CB 1.265 33.066 31.823 -0.038 0.000 0.983 181 V HN 0.686 nan 8.190 nan 0.000 0.459 182 N N 2.677 121.330 118.700 -0.077 0.000 2.284 182 N HA 0.596 5.337 4.740 0.001 0.000 0.300 182 N C -1.187 174.189 175.510 -0.223 0.000 1.047 182 N CA -0.454 52.448 53.050 -0.247 0.000 0.821 182 N CB 1.743 39.932 38.487 -0.496 0.000 1.337 182 N HN 0.609 nan 8.380 nan 0.000 0.482 183 C N 2.078 121.178 119.300 -0.333 0.000 2.303 183 C HA 0.552 5.012 4.460 0.001 0.000 0.326 183 C C -0.812 173.984 174.990 -0.323 0.000 1.285 183 C CA -0.820 58.089 59.018 -0.182 0.000 1.675 183 C CB -1.297 26.395 27.740 -0.081 0.000 2.289 183 C HN 0.580 nan 8.230 nan 0.000 0.512 184 F N 2.808 122.699 119.950 -0.097 0.000 2.482 184 F HA 0.595 5.123 4.527 0.001 0.000 0.331 184 F C 0.209 176.095 175.800 0.143 0.000 1.115 184 F CA -0.961 57.044 58.000 0.009 0.000 0.955 184 F CB 1.292 40.300 39.000 0.013 0.000 1.136 184 F HN 0.392 nan 8.300 nan 0.000 0.452 185 M N 3.993 123.749 119.600 0.260 0.000 2.209 185 M HA 0.446 4.926 4.480 0.001 0.000 0.355 185 M C -1.220 175.135 176.300 0.091 0.000 1.171 185 M CA -0.814 54.581 55.300 0.159 0.000 1.069 185 M CB 0.977 33.609 32.600 0.053 0.000 1.622 185 M HN 0.528 nan 8.290 nan 0.000 0.459 186 L N 5.576 126.745 121.223 -0.091 0.000 2.385 186 L HA 0.248 4.588 4.340 0.001 0.000 0.281 186 L C -0.570 176.164 176.870 -0.227 0.000 1.106 186 L CA 0.421 54.980 54.840 -0.468 0.000 0.856 186 L CB -0.093 41.571 42.059 -0.659 0.000 1.186 186 L HN 0.618 nan 8.230 nan 0.000 0.453 187 D N 7.691 127.978 120.400 -0.188 0.000 2.359 187 D HA 0.154 4.794 4.640 0.001 0.000 0.250 187 D C -1.753 174.473 176.300 -0.124 0.000 1.264 187 D CA -1.890 52.044 54.000 -0.110 0.000 0.911 187 D CB 1.458 42.216 40.800 -0.070 0.000 1.056 187 D HN 0.388 nan 8.370 nan 0.000 0.499 188 P HA -0.037 nan 4.420 nan 0.000 0.223 188 P C 1.026 178.286 177.300 -0.067 0.000 1.151 188 P CA 0.492 63.537 63.100 -0.091 0.000 0.787 188 P CB 0.158 31.820 31.700 -0.065 0.000 0.788 189 A N 0.394 123.182 122.820 -0.052 0.000 2.070 189 A HA -0.091 4.230 4.320 0.001 0.000 0.220 189 A C 1.937 179.497 177.584 -0.039 0.000 1.159 189 A CA 1.552 53.567 52.037 -0.038 0.000 0.656 189 A CB -1.223 17.759 19.000 -0.029 0.000 0.800 189 A HN 0.435 nan 8.150 nan 0.000 0.453 190 I N -6.640 113.900 120.570 -0.050 0.000 4.442 190 I HA 0.489 4.660 4.170 0.001 0.000 0.331 190 I C 0.912 176.996 176.117 -0.055 0.000 1.364 190 I CA 0.291 61.565 61.300 -0.043 0.000 1.207 190 I CB 0.075 38.057 38.000 -0.029 0.000 1.298 190 I HN 0.271 nan 8.210 nan 0.000 0.463 191 G N 2.221 110.969 108.800 -0.087 0.000 2.338 191 G HA2 -0.296 3.665 3.960 0.001 0.000 0.296 191 G HA3 -0.296 3.665 3.960 0.001 0.000 0.296 191 G C -0.361 174.465 174.900 -0.123 0.000 1.040 191 G CA 0.901 45.932 45.100 -0.114 0.000 1.004 191 G HN 0.680 nan 8.290 nan 0.000 0.509 192 E N -1.266 118.837 120.200 -0.162 0.000 2.340 192 E HA 0.747 5.098 4.350 0.001 0.000 0.273 192 E C -0.856 175.643 176.600 -0.168 0.000 0.891 192 E CA -1.009 55.340 56.400 -0.085 0.000 0.757 192 E CB 0.892 30.586 29.700 -0.010 0.000 1.231 192 E HN 0.069 nan 8.360 nan 0.000 0.439 193 F N 3.435 123.403 119.950 0.031 0.000 2.404 193 F HA 0.414 4.941 4.527 0.001 0.000 0.354 193 F C -0.241 175.665 175.800 0.177 0.000 1.122 193 F CA -0.713 57.334 58.000 0.078 0.000 1.080 193 F CB 0.768 39.770 39.000 0.003 0.000 1.131 193 F HN 0.266 nan 8.300 nan 0.000 0.471 194 I N 4.863 125.618 120.570 0.308 0.000 2.392 194 I HA 0.204 4.375 4.170 0.001 0.000 0.295 194 I C -0.313 175.881 176.117 0.128 0.000 0.985 194 I CA -1.187 60.235 61.300 0.203 0.000 1.221 194 I CB 1.341 39.389 38.000 0.079 0.000 1.366 194 I HN 0.322 nan 8.210 nan 0.000 0.467 195 L N 8.106 129.314 121.223 -0.024 0.000 2.433 195 L HA 0.166 4.506 4.340 0.001 0.000 0.275 195 L C 0.757 177.453 176.870 -0.290 0.000 1.128 195 L CA 0.557 55.108 54.840 -0.482 0.000 0.875 195 L CB 0.618 42.367 42.059 -0.516 0.000 1.171 195 L HN 0.535 nan 8.230 nan 0.000 0.463 196 V N -0.004 119.725 119.914 -0.308 0.000 3.539 196 V HA 0.467 4.587 4.120 0.001 0.000 0.262 196 V C 0.146 176.137 176.094 -0.171 0.000 1.381 196 V CA 0.075 62.273 62.300 -0.170 0.000 1.060 196 V CB 0.396 32.163 31.823 -0.093 0.000 0.842 196 V HN 0.703 nan 8.190 nan 0.000 0.445 197 D N 1.804 122.061 120.400 -0.238 0.000 2.542 197 D HA 0.406 5.046 4.640 0.001 0.000 0.252 197 D C -0.946 175.210 176.300 -0.241 0.000 1.222 197 D CA -0.239 53.647 54.000 -0.190 0.000 0.895 197 D CB 2.228 42.941 40.800 -0.145 0.000 1.207 197 D HN 0.387 nan 8.370 nan 0.000 0.558 198 K N 1.021 121.312 120.400 -0.182 0.000 2.118 198 K HA 0.122 4.443 4.320 0.001 0.000 0.267 198 K C 0.085 176.625 176.600 -0.100 0.000 0.991 198 K CA -0.646 55.545 56.287 -0.161 0.000 0.916 198 K CB 1.073 33.512 32.500 -0.101 0.000 1.041 198 K HN 0.254 nan 8.250 nan 0.000 0.455 199 D N 1.396 121.754 120.400 -0.071 0.000 2.720 199 D HA -0.164 4.477 4.640 0.001 0.000 0.229 199 D C -0.868 175.405 176.300 -0.045 0.000 1.198 199 D CA 0.394 54.376 54.000 -0.031 0.000 0.639 199 D CB -0.592 40.205 40.800 -0.006 0.000 1.003 199 D HN 0.131 nan 8.370 nan 0.000 0.411 200 V N 1.911 121.787 119.914 -0.063 0.000 2.614 200 V HA 0.178 4.298 4.120 0.001 0.000 0.291 200 V C 0.836 176.899 176.094 -0.051 0.000 1.049 200 V CA 0.240 62.500 62.300 -0.066 0.000 1.038 200 V CB 1.567 33.340 31.823 -0.084 0.000 0.980 200 V HN 0.093 nan 8.190 nan 0.000 0.481 201 K N 4.600 124.972 120.400 -0.047 0.000 2.375 201 K HA 0.547 4.868 4.320 0.001 0.000 0.249 201 K C -0.584 175.994 176.600 -0.037 0.000 0.942 201 K CA -0.683 55.582 56.287 -0.036 0.000 0.806 201 K CB 2.911 35.395 32.500 -0.026 0.000 1.227 201 K HN 0.549 nan 8.250 nan 0.000 0.430 202 I N 1.703 122.257 120.570 -0.027 0.000 2.532 202 I HA 0.115 4.286 4.170 0.001 0.000 0.292 202 I C 0.223 176.339 176.117 -0.003 0.000 1.014 202 I CA -0.514 60.773 61.300 -0.020 0.000 1.340 202 I CB 0.790 38.784 38.000 -0.010 0.000 1.422 202 I HN 0.356 nan 8.210 nan 0.000 0.528 203 K N 5.743 126.146 120.400 0.006 0.000 2.524 203 K HA -0.110 4.211 4.320 0.001 0.000 0.279 203 K C 0.928 177.549 176.600 0.034 0.000 0.993 203 K CA 0.331 56.630 56.287 0.021 0.000 1.030 203 K CB 0.508 33.027 32.500 0.031 0.000 0.891 203 K HN 0.520 nan 8.250 nan 0.000 0.488 204 K N 2.285 122.705 120.400 0.033 0.000 2.063 204 K HA -0.168 4.153 4.320 0.001 0.000 0.208 204 K C 0.310 176.950 176.600 0.066 0.000 1.048 204 K CA 1.605 57.918 56.287 0.043 0.000 0.928 204 K CB 0.200 32.722 32.500 0.036 0.000 0.713 204 K HN 0.387 nan 8.250 nan 0.000 0.442 205 K N -1.253 119.188 120.400 0.068 0.000 2.527 205 K HA 0.334 4.654 4.320 0.001 0.000 0.260 205 K C -1.041 175.602 176.600 0.072 0.000 0.937 205 K CA -0.623 55.723 56.287 0.099 0.000 0.826 205 K CB 2.106 34.672 32.500 0.109 0.000 1.359 205 K HN 0.152 nan 8.250 nan 0.000 0.434 206 G N 1.094 109.947 108.800 0.090 0.000 3.175 206 G HA2 0.461 4.422 3.960 0.001 0.000 0.255 206 G HA3 0.461 4.422 3.960 0.001 0.000 0.255 206 G C -0.875 173.839 174.900 -0.310 0.000 1.352 206 G CA -0.579 44.513 45.100 -0.014 0.000 1.037 206 G HN 0.542 nan 8.290 nan 0.000 0.556 207 K N -0.584 119.531 120.400 -0.475 0.000 2.761 207 K HA 0.355 4.676 4.320 0.001 0.000 0.196 207 K C -0.789 175.482 176.600 -0.548 0.000 1.134 207 K CA 0.031 55.691 56.287 -1.045 0.000 1.082 207 K CB 0.844 33.000 32.500 -0.573 0.000 0.768 207 K HN 0.285 nan 8.250 nan 0.000 0.475 208 I N 1.258 121.766 120.570 -0.104 0.000 2.533 208 I HA 0.355 4.525 4.170 0.001 0.000 0.290 208 I C -0.908 175.448 176.117 0.398 0.000 1.056 208 I CA -1.440 59.943 61.300 0.138 0.000 1.057 208 I CB 1.410 39.433 38.000 0.039 0.000 1.240 208 I HN 0.011 nan 8.210 nan 0.000 0.423 209 Y N 2.909 123.398 120.300 0.315 0.000 2.485 209 Y HA 0.815 5.365 4.550 0.001 0.000 0.345 209 Y C -0.537 175.489 175.900 0.209 0.000 0.998 209 Y CA -1.263 56.995 58.100 0.264 0.000 1.059 209 Y CB 1.873 40.467 38.460 0.224 0.000 1.234 209 Y HN 0.422 nan 8.280 nan 0.000 0.461 210 S N 5.320 121.161 115.700 0.235 0.000 2.789 210 S HA 0.761 5.231 4.470 0.001 0.000 0.286 210 S C -1.366 173.330 174.600 0.159 0.000 1.153 210 S CA -0.668 57.681 58.200 0.247 0.000 1.084 210 S CB -0.098 63.394 63.200 0.486 0.000 1.036 210 S HN 1.005 nan 8.310 nan 0.000 0.484 211 L N 2.491 123.692 121.223 -0.037 0.000 2.710 211 L HA 0.680 5.021 4.340 0.001 0.000 0.260 211 L C -1.044 175.305 176.870 -0.868 0.000 0.993 211 L CA -1.072 53.468 54.840 -0.499 0.000 0.877 211 L CB 1.619 43.490 42.059 -0.314 0.000 1.461 211 L HN 0.446 nan 8.230 nan 0.000 0.413 212 N N 1.695 119.665 118.700 -1.218 0.000 2.434 212 N HA 0.048 4.788 4.740 0.001 0.000 0.273 212 N C 0.425 175.862 175.510 -0.122 0.000 1.210 212 N CA 0.270 52.901 53.050 -0.698 0.000 0.992 212 N CB 0.407 38.667 38.487 -0.379 0.000 1.355 212 N HN 0.775 nan 8.380 nan 0.000 0.495 213 E N 1.277 121.471 120.200 -0.009 0.000 2.472 213 E HA -0.075 4.276 4.350 0.001 0.000 0.200 213 E C 1.493 178.081 176.600 -0.020 0.000 1.046 213 E CA 0.333 56.831 56.400 0.164 0.000 0.871 213 E CB 0.164 29.982 29.700 0.196 0.000 0.806 213 E HN 0.663 nan 8.360 nan 0.000 0.533 214 G N 0.599 109.350 108.800 -0.082 0.000 2.422 214 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 214 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 214 G C 0.876 175.597 174.900 -0.298 0.000 1.140 214 G CA 0.174 45.170 45.100 -0.173 0.000 0.775 214 G HN 0.246 nan 8.290 nan 0.000 0.545 215 Y N 1.548 121.668 120.300 -0.301 0.000 2.506 215 Y HA 0.327 4.877 4.550 0.001 0.000 0.335 215 Y C 2.468 177.824 175.900 -0.905 0.000 1.218 215 Y CA -0.375 57.472 58.100 -0.421 0.000 1.260 215 Y CB -0.223 38.066 38.460 -0.286 0.000 1.085 215 Y HN 0.260 nan 8.280 nan 0.000 0.495 216 A N 0.350 122.680 122.820 -0.816 0.000 1.902 216 A HA -0.211 4.109 4.320 0.001 0.000 0.217 216 A C 2.370 179.648 177.584 -0.509 0.000 1.181 216 A CA 1.483 52.883 52.037 -1.061 0.000 0.623 216 A CB -0.392 18.399 19.000 -0.348 0.000 0.818 216 A HN 0.387 nan 8.150 nan 0.000 0.443 217 K N -0.662 119.575 120.400 -0.272 0.000 2.362 217 K HA -0.207 4.113 4.320 0.001 0.000 0.202 217 K C 0.136 176.683 176.600 -0.089 0.000 1.045 217 K CA 1.734 57.946 56.287 -0.125 0.000 0.936 217 K CB -0.159 32.289 32.500 -0.087 0.000 0.747 217 K HN 0.368 nan 8.250 nan 0.000 0.467 218 D N -0.611 119.706 120.400 -0.139 0.000 2.433 218 D HA 0.067 4.707 4.640 0.001 0.000 0.211 218 D C -0.096 176.236 176.300 0.053 0.000 1.114 218 D CA -0.137 53.847 54.000 -0.027 0.000 0.837 218 D CB 0.079 40.899 40.800 0.033 0.000 0.984 218 D HN -0.047 nan 8.370 nan 0.000 0.505 219 F N 1.753 121.725 119.950 0.037 0.000 2.626 219 F HA -0.002 4.525 4.527 0.001 0.000 0.354 219 F C 1.292 177.094 175.800 0.003 0.000 1.168 219 F CA -0.867 57.143 58.000 0.016 0.000 1.368 219 F CB 0.042 39.050 39.000 0.014 0.000 1.092 219 F HN -0.197 nan 8.300 nan 0.000 0.612 220 D N 4.273 124.817 120.400 0.241 0.000 2.401 220 D HA 0.074 4.714 4.640 0.001 0.000 0.254 220 D C -1.472 174.826 176.300 -0.003 0.000 1.192 220 D CA -0.953 53.099 54.000 0.088 0.000 0.885 220 D CB 0.888 41.739 40.800 0.085 0.000 1.147 220 D HN 0.094 nan 8.370 nan 0.000 0.478 221 P HA -0.348 nan 4.420 nan 0.000 0.222 221 P C 0.791 177.794 177.300 -0.494 0.000 1.154 221 P CA 1.766 64.728 63.100 -0.229 0.000 0.874 221 P CB 0.045 31.591 31.700 -0.256 0.000 0.787 222 A N -1.075 121.399 122.820 -0.577 0.000 1.929 222 A HA -0.085 4.236 4.320 0.001 0.000 0.216 222 A C 2.442 179.934 177.584 -0.153 0.000 1.176 222 A CA 1.581 53.334 52.037 -0.475 0.000 0.628 222 A CB -1.361 17.448 19.000 -0.319 0.000 0.816 222 A HN 0.098 nan 8.150 nan 0.000 0.444 223 V N -0.098 119.774 119.914 -0.070 0.000 2.453 223 V HA -0.184 3.936 4.120 0.001 0.000 0.247 223 V C 2.710 178.661 176.094 -0.237 0.000 1.048 223 V CA 2.319 64.561 62.300 -0.097 0.000 1.049 223 V CB -1.127 30.491 31.823 -0.342 0.000 0.672 223 V HN 0.612 nan 8.190 nan 0.000 0.457 224 T N -0.460 114.000 114.554 -0.157 0.000 2.699 224 T HA -0.287 4.064 4.350 0.001 0.000 0.268 224 T C 1.825 176.516 174.700 -0.014 0.000 1.036 224 T CA 2.037 64.136 62.100 -0.001 0.000 1.147 224 T CB -0.161 68.767 68.868 0.101 0.000 0.862 224 T HN 0.611 nan 8.240 nan 0.000 0.446 225 E N -0.514 119.670 120.200 -0.027 0.000 2.076 225 E HA -0.090 4.260 4.350 0.001 0.000 0.190 225 E C 2.001 178.606 176.600 0.007 0.000 0.979 225 E CA 0.383 56.789 56.400 0.010 0.000 0.807 225 E CB -0.173 29.567 29.700 0.067 0.000 0.761 225 E HN 0.584 nan 8.360 nan 0.000 0.454 226 Y N 1.141 121.391 120.300 -0.083 0.000 2.114 226 Y HA -0.282 4.269 4.550 0.001 0.000 0.282 226 Y C 1.948 177.741 175.900 -0.178 0.000 1.165 226 Y CA 1.675 59.729 58.100 -0.077 0.000 1.148 226 Y CB -0.097 38.409 38.460 0.077 0.000 0.972 226 Y HN 0.110 nan 8.280 nan 0.000 0.504 227 I N 0.273 120.764 120.570 -0.132 0.000 2.202 227 I HA -0.282 3.888 4.170 0.001 0.000 0.242 227 I C 2.298 178.240 176.117 -0.292 0.000 1.091 227 I CA 1.290 62.384 61.300 -0.343 0.000 1.368 227 I CB -1.589 36.272 38.000 -0.233 0.000 1.058 227 I HN 0.327 nan 8.210 nan 0.000 0.410 228 Q N 0.559 120.303 119.800 -0.094 0.000 2.152 228 Q HA -0.221 4.120 4.340 0.001 0.000 0.206 228 Q C 2.395 178.419 176.000 0.039 0.000 0.985 228 Q CA 1.546 57.382 55.803 0.056 0.000 0.863 228 Q CB -0.541 28.232 28.738 0.058 0.000 0.904 228 Q HN 0.477 nan 8.270 nan 0.000 0.422 229 R N 0.081 120.499 120.500 -0.136 0.000 2.115 229 R HA -0.064 4.276 4.340 0.001 0.000 0.230 229 R C 2.082 178.204 176.300 -0.297 0.000 1.111 229 R CA 0.800 56.788 56.100 -0.187 0.000 0.976 229 R CB 0.154 30.301 30.300 -0.256 0.000 0.870 229 R HN 0.038 nan 8.270 nan 0.000 0.445 230 K N 0.528 120.631 120.400 -0.495 0.000 2.167 230 K HA -0.059 4.261 4.320 0.001 0.000 0.203 230 K C 1.704 178.146 176.600 -0.264 0.000 1.052 230 K CA 1.209 57.165 56.287 -0.552 0.000 0.956 230 K CB 0.059 32.039 32.500 -0.866 0.000 0.735 230 K HN 0.189 nan 8.250 nan 0.000 0.451 231 K N -0.416 119.830 120.400 -0.257 0.000 2.167 231 K HA 0.033 4.353 4.320 0.001 0.000 0.203 231 K C 0.003 176.256 176.600 -0.579 0.000 1.052 231 K CA 0.698 56.774 56.287 -0.351 0.000 0.956 231 K CB 0.166 32.443 32.500 -0.372 0.000 0.735 231 K HN -0.003 nan 8.250 nan 0.000 0.451 232 F N 1.113 121.024 119.950 -0.066 0.000 2.824 232 F HA 0.293 4.821 4.527 0.001 0.000 0.375 232 F C -2.579 173.186 175.800 -0.059 0.000 1.190 232 F CA -2.721 55.254 58.000 -0.042 0.000 1.180 232 F CB 1.058 40.036 39.000 -0.037 0.000 1.477 232 F HN -0.273 nan 8.300 nan 0.000 0.542 233 P HA 0.039 nan 4.420 nan 0.000 0.265 233 P C -2.078 175.244 177.300 0.038 0.000 1.193 233 P CA -0.836 62.278 63.100 0.024 0.000 0.765 233 P CB 0.283 32.002 31.700 0.032 0.000 0.823 234 P HA 0.150 nan 4.420 nan 0.000 0.218 234 P C -0.736 176.570 177.300 0.009 0.000 1.826 234 P CA 0.184 63.289 63.100 0.009 0.000 0.946 234 P CB -0.188 31.507 31.700 -0.009 0.000 1.728 235 D N -1.769 118.642 120.400 0.018 0.000 3.422 235 D HA -0.077 4.564 4.640 0.001 0.000 0.277 235 D C -0.120 176.195 176.300 0.024 0.000 1.625 235 D CA -0.523 53.488 54.000 0.018 0.000 0.811 235 D CB -1.900 38.910 40.800 0.017 0.000 1.454 235 D HN 0.072 nan 8.370 nan 0.000 0.573 236 N N 0.927 119.644 118.700 0.028 0.000 2.637 236 N HA -0.235 4.506 4.740 0.001 0.000 0.287 236 N C -0.816 174.712 175.510 0.030 0.000 1.130 236 N CA 1.299 54.366 53.050 0.029 0.000 0.764 236 N CB -0.541 37.959 38.487 0.023 0.000 0.935 236 N HN 0.632 nan 8.380 nan 0.000 0.558 237 S N 0.494 116.217 115.700 0.038 0.000 2.806 237 S HA 0.804 5.274 4.470 0.001 0.000 0.306 237 S C -0.240 174.388 174.600 0.046 0.000 1.167 237 S CA -0.398 57.828 58.200 0.045 0.000 0.847 237 S CB 1.575 64.813 63.200 0.064 0.000 1.216 237 S HN 0.620 nan 8.310 nan 0.000 0.532 238 A N 1.795 124.644 122.820 0.049 0.000 2.492 238 A HA 0.585 4.906 4.320 0.001 0.000 0.254 238 A C -2.513 175.128 177.584 0.094 0.000 1.091 238 A CA -1.073 50.989 52.037 0.042 0.000 0.768 238 A CB -1.143 17.862 19.000 0.008 0.000 1.028 238 A HN 0.582 nan 8.150 nan 0.000 0.498 239 P HA 0.114 nan 4.420 nan 0.000 0.268 239 P C -0.625 176.790 177.300 0.191 0.000 1.205 239 P CA 0.217 63.373 63.100 0.093 0.000 0.771 239 P CB 0.147 31.837 31.700 -0.016 0.000 0.858 240 Y N 1.066 121.386 120.300 0.033 0.000 2.397 240 Y HA 0.333 4.883 4.550 0.001 0.000 0.335 240 Y C 1.743 177.720 175.900 0.128 0.000 1.213 240 Y CA 0.390 58.557 58.100 0.112 0.000 1.391 240 Y CB -0.096 38.504 38.460 0.233 0.000 1.293 240 Y HN 0.405 nan 8.280 nan 0.000 0.557 241 G N 0.678 109.557 108.800 0.132 0.000 2.503 241 G HA2 0.495 4.456 3.960 0.001 0.000 0.257 241 G HA3 0.495 4.456 3.960 0.001 0.000 0.257 241 G C -1.100 173.727 174.900 -0.122 0.000 1.214 241 G CA -0.287 44.821 45.100 0.014 0.000 0.839 241 G HN 0.808 nan 8.290 nan 0.000 0.559 242 A N 2.273 124.956 122.820 -0.228 0.000 2.303 242 A HA 0.817 5.138 4.320 0.001 0.000 0.320 242 A C -0.000 177.447 177.584 -0.227 0.000 1.192 242 A CA -0.757 50.970 52.037 -0.516 0.000 0.821 242 A CB 1.038 19.792 19.000 -0.410 0.000 1.188 242 A HN 0.541 nan 8.150 nan 0.000 0.492 243 R N 1.543 121.936 120.500 -0.179 0.000 2.514 243 R HA 0.360 4.701 4.340 0.001 0.000 0.296 243 R C -2.271 174.110 176.300 0.135 0.000 1.012 243 R CA -0.401 55.692 56.100 -0.011 0.000 0.897 243 R CB 1.713 32.013 30.300 -0.001 0.000 1.184 243 R HN 0.760 nan 8.270 nan 0.000 0.440 244 Y N 2.385 122.688 120.300 0.006 0.000 2.344 244 Y HA 0.169 4.719 4.550 0.001 0.000 0.328 244 Y C 0.397 176.338 175.900 0.067 0.000 1.067 244 Y CA -0.486 57.654 58.100 0.067 0.000 1.247 244 Y CB 1.193 39.697 38.460 0.072 0.000 1.113 244 Y HN 0.327 nan 8.280 nan 0.000 0.465 245 V N 3.924 123.659 119.914 -0.298 0.000 2.591 245 V HA 0.046 4.166 4.120 0.001 0.000 0.249 245 V C 1.761 177.634 176.094 -0.369 0.000 1.053 245 V CA 2.033 64.188 62.300 -0.241 0.000 1.068 245 V CB -0.655 31.073 31.823 -0.159 0.000 0.689 245 V HN 1.221 nan 8.190 nan 0.000 0.462 246 G N 0.231 108.557 108.800 -0.789 0.000 2.175 246 G HA2 -0.252 3.709 3.960 0.001 0.000 0.244 246 G HA3 -0.252 3.709 3.960 0.001 0.000 0.244 246 G C 0.498 175.296 174.900 -0.170 0.000 0.982 246 G CA 0.401 45.175 45.100 -0.543 0.000 0.641 246 G HN 0.793 nan 8.290 nan 0.000 0.527 247 S N 0.274 115.871 115.700 -0.171 0.000 2.594 247 S HA 0.593 5.064 4.470 0.001 0.000 0.322 247 S C 1.459 175.984 174.600 -0.124 0.000 1.085 247 S CA 0.460 58.615 58.200 -0.075 0.000 1.116 247 S CB 0.813 63.983 63.200 -0.050 0.000 0.979 247 S HN 0.564 nan 8.310 nan 0.000 0.465 248 M N 5.258 124.817 119.600 -0.068 0.000 2.144 248 M HA -0.094 4.386 4.480 0.001 0.000 0.260 248 M C 0.979 177.076 176.300 -0.337 0.000 1.067 248 M CA 2.204 57.399 55.300 -0.176 0.000 1.095 248 M CB -0.375 32.215 32.600 -0.016 0.000 1.365 248 M HN 0.638 nan 8.290 nan 0.000 0.406 249 V N 0.965 120.719 119.914 -0.266 0.000 2.407 249 V HA -0.230 3.891 4.120 0.001 0.000 0.248 249 V C 2.736 178.618 176.094 -0.353 0.000 1.055 249 V CA 1.832 63.891 62.300 -0.402 0.000 1.049 249 V CB -1.505 30.135 31.823 -0.305 0.000 0.662 249 V HN 0.671 nan 8.190 nan 0.000 0.455 250 A N -0.436 122.249 122.820 -0.224 0.000 1.897 250 A HA -0.182 4.139 4.320 0.001 0.000 0.215 250 A C 2.044 179.538 177.584 -0.149 0.000 1.181 250 A CA 1.657 53.612 52.037 -0.135 0.000 0.620 250 A CB -0.439 18.507 19.000 -0.090 0.000 0.821 250 A HN 0.516 nan 8.150 nan 0.000 0.443 251 D N -0.331 119.907 120.400 -0.268 0.000 2.149 251 D HA -0.061 4.579 4.640 0.001 0.000 0.201 251 D C 2.042 178.107 176.300 -0.391 0.000 0.972 251 D CA 1.201 55.016 54.000 -0.309 0.000 0.835 251 D CB -0.094 40.450 40.800 -0.427 0.000 0.966 251 D HN 0.213 nan 8.370 nan 0.000 0.476 252 V N 0.572 120.166 119.914 -0.534 0.000 2.453 252 V HA -0.209 3.912 4.120 0.001 0.000 0.247 252 V C 2.277 178.245 176.094 -0.209 0.000 1.048 252 V CA 1.444 63.497 62.300 -0.412 0.000 1.049 252 V CB -0.445 31.100 31.823 -0.464 0.000 0.672 252 V HN 0.194 nan 8.190 nan 0.000 0.457 253 H N 0.510 119.410 119.070 -0.284 0.000 2.357 253 H HA -0.121 4.436 4.556 0.001 0.000 0.301 253 H C 2.454 177.740 175.328 -0.070 0.000 1.082 253 H CA 2.048 58.041 56.048 -0.093 0.000 1.342 253 H CB -0.067 29.678 29.762 -0.029 0.000 1.389 253 H HN 0.195 nan 8.280 nan 0.000 0.511 254 R N -0.515 119.945 120.500 -0.066 0.000 2.096 254 R HA -0.121 4.220 4.340 0.001 0.000 0.235 254 R C 1.691 177.969 176.300 -0.036 0.000 1.127 254 R CA 1.828 57.906 56.100 -0.036 0.000 0.968 254 R CB -0.213 30.140 30.300 0.089 0.000 0.861 254 R HN 0.368 nan 8.270 nan 0.000 0.440 255 T N 1.609 116.138 114.554 -0.042 0.000 2.777 255 T HA -0.136 4.215 4.350 0.001 0.000 0.266 255 T C 1.634 176.307 174.700 -0.044 0.000 1.040 255 T CA 1.083 63.186 62.100 0.006 0.000 1.141 255 T CB -0.192 68.694 68.868 0.029 0.000 0.868 255 T HN 0.158 nan 8.240 nan 0.000 0.444 256 L N 1.248 122.399 121.223 -0.121 0.000 2.083 256 L HA -0.011 4.329 4.340 0.001 0.000 0.209 256 L C 2.237 178.976 176.870 -0.219 0.000 1.083 256 L CA 1.567 56.319 54.840 -0.147 0.000 0.752 256 L CB -0.514 41.458 42.059 -0.146 0.000 0.899 256 L HN 0.084 nan 8.230 nan 0.000 0.433 257 V N -1.822 117.877 119.914 -0.359 0.000 2.426 257 V HA -0.148 3.973 4.120 0.001 0.000 0.242 257 V C 1.959 177.825 176.094 -0.381 0.000 1.036 257 V CA 1.223 63.242 62.300 -0.467 0.000 1.044 257 V CB -0.580 30.806 31.823 -0.728 0.000 0.688 257 V HN 0.356 nan 8.190 nan 0.000 0.462 258 Y N 0.543 120.794 120.300 -0.082 0.000 2.503 258 Y HA 0.531 5.082 4.550 0.001 0.000 0.277 258 Y C 1.459 177.338 175.900 -0.036 0.000 1.102 258 Y CA 0.300 58.369 58.100 -0.052 0.000 1.261 258 Y CB -0.154 38.279 38.460 -0.045 0.000 1.096 258 Y HN 0.345 nan 8.280 nan 0.000 0.546 259 G N -0.868 107.999 108.800 0.111 0.000 2.655 259 G HA2 0.369 4.330 3.960 0.001 0.000 0.680 259 G HA3 0.369 4.330 3.960 0.001 0.000 0.680 259 G C 0.164 175.138 174.900 0.123 0.000 1.302 259 G CA -0.449 44.706 45.100 0.091 0.000 0.872 259 G HN 1.127 nan 8.290 nan 0.000 0.540 260 G N -1.138 107.751 108.800 0.149 0.000 2.445 260 G HA2 0.362 4.322 3.960 0.001 0.000 0.212 260 G HA3 0.362 4.322 3.960 0.001 0.000 0.212 260 G C -0.275 174.770 174.900 0.241 0.000 1.217 260 G CA 0.299 45.543 45.100 0.241 0.000 1.002 260 G HN 2.321 nan 8.290 nan 0.000 0.574 261 I N -0.568 120.174 120.570 0.287 0.000 2.656 261 I HA 0.718 4.889 4.170 0.001 0.000 0.292 261 I C -1.441 174.830 176.117 0.256 0.000 1.144 261 I CA -1.178 60.259 61.300 0.227 0.000 1.038 261 I CB 1.675 39.796 38.000 0.202 0.000 1.244 261 I HN 0.745 nan 8.210 nan 0.000 0.420 262 F N 8.001 127.969 119.950 0.030 0.000 2.469 262 F HA 0.736 5.263 4.527 0.001 0.000 0.332 262 F C -1.730 174.033 175.800 -0.061 0.000 1.103 262 F CA -0.695 57.322 58.000 0.029 0.000 0.979 262 F CB 1.441 40.469 39.000 0.047 0.000 1.137 262 F HN 0.211 nan 8.300 nan 0.000 0.463 263 L N 7.127 127.827 121.223 -0.871 0.000 2.376 263 L HA 0.316 4.656 4.340 0.001 0.000 0.275 263 L C -1.511 174.868 176.870 -0.819 0.000 0.987 263 L CA -0.544 53.846 54.840 -0.750 0.000 0.828 263 L CB 1.604 43.314 42.059 -0.582 0.000 1.249 263 L HN 0.551 nan 8.230 nan 0.000 0.409 264 Y N 5.138 125.081 120.300 -0.595 0.000 2.747 264 Y HA 0.434 4.984 4.550 0.001 0.000 0.362 264 Y C -2.295 173.470 175.900 -0.226 0.000 1.026 264 Y CA -2.776 55.125 58.100 -0.332 0.000 1.135 264 Y CB 0.514 38.874 38.460 -0.166 0.000 1.175 264 Y HN 0.370 nan 8.280 nan 0.000 0.643 265 P HA 0.250 nan 4.420 nan 0.000 0.272 265 P C -0.358 176.975 177.300 0.055 0.000 1.240 265 P CA -0.098 62.971 63.100 -0.053 0.000 0.791 265 P CB 1.442 33.072 31.700 -0.115 0.000 0.978 266 A N 2.021 124.871 122.820 0.050 0.000 2.257 266 A HA 0.543 4.864 4.320 0.001 0.000 0.289 266 A C 0.483 178.114 177.584 0.078 0.000 1.095 266 A CA -0.380 51.693 52.037 0.060 0.000 0.836 266 A CB 0.110 19.144 19.000 0.056 0.000 1.111 266 A HN 0.825 nan 8.150 nan 0.000 0.497 267 N N -0.816 117.922 118.700 0.063 0.000 3.633 267 N HA 0.211 4.951 4.740 0.001 0.000 0.344 267 N C 0.112 175.653 175.510 0.051 0.000 1.627 267 N CA -0.653 52.439 53.050 0.070 0.000 0.754 267 N CB 0.286 38.819 38.487 0.076 0.000 2.450 267 N HN 0.272 nan 8.380 nan 0.000 0.592 268 K N 0.955 121.383 120.400 0.047 0.000 1.984 268 K HA 0.090 4.411 4.320 0.001 0.000 0.209 268 K C 1.881 178.498 176.600 0.029 0.000 1.046 268 K CA 1.790 58.099 56.287 0.036 0.000 0.934 268 K CB -0.318 32.203 32.500 0.034 0.000 0.717 268 K HN 0.382 nan 8.250 nan 0.000 0.438 269 K N -0.227 120.190 120.400 0.028 0.000 2.097 269 K HA 0.027 4.348 4.320 0.001 0.000 0.206 269 K C 0.067 176.676 176.600 0.014 0.000 1.049 269 K CA 1.130 57.432 56.287 0.024 0.000 0.933 269 K CB 0.138 32.658 32.500 0.034 0.000 0.717 269 K HN -0.075 nan 8.250 nan 0.000 0.442 270 S N 1.295 116.998 115.700 0.005 0.000 2.269 270 S HA 0.176 4.646 4.470 0.001 0.000 0.194 270 S C -2.152 172.455 174.600 0.013 0.000 1.547 270 S CA -1.080 57.120 58.200 0.001 0.000 1.186 270 S CB 1.387 64.576 63.200 -0.019 0.000 1.069 270 S HN 0.078 nan 8.310 nan 0.000 0.473 271 P HA -0.036 nan 4.420 nan 0.000 0.221 271 P C 0.208 177.522 177.300 0.024 0.000 1.150 271 P CA 1.039 64.156 63.100 0.028 0.000 0.800 271 P CB -0.002 31.714 31.700 0.027 0.000 0.787 272 N N -0.717 117.988 118.700 0.009 0.000 2.235 272 N HA 0.304 5.045 4.740 0.001 0.000 0.209 272 N C 0.924 176.423 175.510 -0.019 0.000 1.122 272 N CA 0.539 53.587 53.050 -0.002 0.000 0.845 272 N CB 0.487 38.968 38.487 -0.009 0.000 1.004 272 N HN 0.129 nan 8.380 nan 0.000 0.499 273 G N 1.067 109.861 108.800 -0.010 0.000 2.568 273 G HA2 -0.289 3.671 3.960 0.001 0.000 0.222 273 G HA3 -0.289 3.671 3.960 0.001 0.000 0.222 273 G C 0.085 174.940 174.900 -0.075 0.000 1.321 273 G CA 0.123 45.211 45.100 -0.021 0.000 0.893 273 G HN 0.218 nan 8.290 nan 0.000 0.569 274 K N -1.403 118.872 120.400 -0.207 0.000 2.631 274 K HA 0.299 4.620 4.320 0.001 0.000 0.200 274 K C 1.218 177.609 176.600 -0.349 0.000 1.481 274 K CA -0.102 56.015 56.287 -0.284 0.000 1.087 274 K CB 0.177 32.488 32.500 -0.315 0.000 1.502 274 K HN 0.489 nan 8.250 nan 0.000 0.560 275 L N 3.055 123.987 121.223 -0.487 0.000 2.476 275 L HA 0.191 4.532 4.340 0.001 0.000 0.264 275 L C 0.464 177.228 176.870 -0.177 0.000 1.224 275 L CA -0.442 54.223 54.840 -0.291 0.000 0.821 275 L CB 0.217 42.136 42.059 -0.234 0.000 1.101 275 L HN 0.056 nan 8.230 nan 0.000 0.488 276 R N 0.927 121.332 120.500 -0.158 0.000 2.536 276 R HA 0.235 4.575 4.340 0.001 0.000 0.279 276 R C 0.616 176.725 176.300 -0.319 0.000 1.001 276 R CA -0.746 55.199 56.100 -0.258 0.000 1.027 276 R CB 1.224 31.290 30.300 -0.391 0.000 1.096 276 R HN 0.468 nan 8.270 nan 0.000 0.502 277 L N 2.160 123.197 121.223 -0.309 0.000 2.049 277 L HA -0.012 4.328 4.340 0.001 0.000 0.203 277 L C 1.947 178.674 176.870 -0.239 0.000 1.074 277 L CA 1.621 56.333 54.840 -0.213 0.000 0.749 277 L CB -0.294 41.683 42.059 -0.137 0.000 0.907 277 L HN 0.554 nan 8.230 nan 0.000 0.439 278 L N -0.997 120.010 121.223 -0.360 0.000 2.109 278 L HA -0.138 4.203 4.340 0.001 0.000 0.207 278 L C 1.811 178.626 176.870 -0.091 0.000 1.086 278 L CA 1.432 56.165 54.840 -0.179 0.000 0.760 278 L CB -0.805 41.191 42.059 -0.105 0.000 0.910 278 L HN 0.515 nan 8.230 nan 0.000 0.437 279 Y N -2.887 117.428 120.300 0.025 0.000 2.588 279 Y HA 0.426 4.976 4.550 0.001 0.000 0.247 279 Y C 1.433 177.357 175.900 0.040 0.000 1.157 279 Y CA -0.732 57.392 58.100 0.041 0.000 1.215 279 Y CB -0.291 38.181 38.460 0.019 0.000 1.245 279 Y HN 0.022 nan 8.280 nan 0.000 0.534 280 E N -0.193 119.986 120.200 -0.035 0.000 3.312 280 E HA 0.066 4.416 4.350 0.001 0.000 0.178 280 E C 1.441 178.039 176.600 -0.004 0.000 1.204 280 E CA 0.757 57.172 56.400 0.025 0.000 1.335 280 E CB -0.230 29.478 29.700 0.014 0.000 1.680 280 E HN 0.285 nan 8.360 nan 0.000 0.503 281 C N 1.608 120.884 119.300 -0.041 0.000 2.436 281 C HA -0.094 4.367 4.460 0.001 0.000 0.277 281 C C 2.450 177.448 174.990 0.012 0.000 1.241 281 C CA 1.103 60.117 59.018 -0.008 0.000 1.721 281 C CB -1.366 26.355 27.740 -0.031 0.000 2.043 281 C HN 0.483 nan 8.230 nan 0.000 0.472 282 N N 1.073 119.774 118.700 0.002 0.000 2.069 282 N HA -0.119 4.622 4.740 0.001 0.000 0.191 282 N C -1.043 174.498 175.510 0.051 0.000 1.031 282 N CA 1.457 54.532 53.050 0.041 0.000 0.852 282 N CB -0.707 37.815 38.487 0.059 0.000 1.018 282 N HN 0.445 nan 8.380 nan 0.000 0.423 283 P HA -0.099 nan 4.420 nan 0.000 0.216 283 P C 1.155 178.491 177.300 0.060 0.000 1.153 283 P CA 1.119 64.210 63.100 -0.014 0.000 0.848 283 P CB 0.103 31.765 31.700 -0.063 0.000 0.787 284 M N -0.929 118.702 119.600 0.052 0.000 2.213 284 M HA -0.059 4.422 4.480 0.001 0.000 0.263 284 M C 2.052 178.400 176.300 0.079 0.000 1.062 284 M CA 1.558 56.895 55.300 0.062 0.000 1.105 284 M CB -1.966 30.639 32.600 0.009 0.000 1.385 284 M HN -0.105 nan 8.290 nan 0.000 0.417 285 A N -1.120 121.748 122.820 0.081 0.000 1.898 285 A HA -0.200 4.121 4.320 0.001 0.000 0.216 285 A C 2.183 179.824 177.584 0.094 0.000 1.181 285 A CA 1.158 53.240 52.037 0.076 0.000 0.620 285 A CB -1.064 17.977 19.000 0.069 0.000 0.819 285 A HN 0.475 nan 8.150 nan 0.000 0.442 286 Y N 0.629 120.924 120.300 -0.008 0.000 2.097 286 Y HA -0.236 4.315 4.550 0.001 0.000 0.282 286 Y C 2.425 178.318 175.900 -0.013 0.000 1.152 286 Y CA 2.272 60.361 58.100 -0.018 0.000 1.136 286 Y CB -0.272 38.159 38.460 -0.049 0.000 0.975 286 Y HN 0.080 nan 8.280 nan 0.000 0.498 287 V N 0.246 120.243 119.914 0.138 0.000 2.332 287 V HA -0.380 3.741 4.120 0.001 0.000 0.248 287 V C 2.393 178.487 176.094 0.001 0.000 1.055 287 V CA 1.985 64.323 62.300 0.063 0.000 1.038 287 V CB -0.639 31.265 31.823 0.134 0.000 0.651 287 V HN 0.483 nan 8.190 nan 0.000 0.450 288 M N -0.640 118.972 119.600 0.020 0.000 2.159 288 M HA -0.155 4.325 4.480 0.001 0.000 0.263 288 M C 2.175 178.455 176.300 -0.035 0.000 1.063 288 M CA 1.638 56.940 55.300 0.004 0.000 1.110 288 M CB -1.018 31.597 32.600 0.024 0.000 1.374 288 M HN 0.468 nan 8.290 nan 0.000 0.411 289 E N -0.305 119.851 120.200 -0.073 0.000 2.107 289 E HA -0.126 4.225 4.350 0.001 0.000 0.191 289 E C 1.776 178.297 176.600 -0.130 0.000 0.982 289 E CA 0.598 56.940 56.400 -0.097 0.000 0.809 289 E CB 0.093 29.727 29.700 -0.110 0.000 0.756 289 E HN 0.311 nan 8.360 nan 0.000 0.459 290 K N 0.182 120.462 120.400 -0.200 0.000 2.515 290 K HA -0.004 4.317 4.320 0.001 0.000 0.196 290 K C 1.092 177.635 176.600 -0.096 0.000 1.038 290 K CA 0.389 56.567 56.287 -0.182 0.000 0.967 290 K CB 0.313 32.658 32.500 -0.257 0.000 0.780 290 K HN 0.001 nan 8.250 nan 0.000 0.483 291 A N 0.118 122.895 122.820 -0.072 0.000 2.630 291 A HA 0.432 4.753 4.320 0.001 0.000 0.290 291 A C 0.981 178.545 177.584 -0.033 0.000 1.267 291 A CA 0.283 52.293 52.037 -0.046 0.000 0.950 291 A CB -0.158 18.820 19.000 -0.037 0.000 1.144 291 A HN 0.251 nan 8.150 nan 0.000 0.527 292 G N -1.035 107.744 108.800 -0.036 0.000 2.225 292 G HA2 -0.053 3.908 3.960 0.001 0.000 0.267 292 G HA3 -0.053 3.908 3.960 0.001 0.000 0.267 292 G C 0.663 175.558 174.900 -0.008 0.000 1.024 292 G CA 0.631 45.719 45.100 -0.020 0.000 0.784 292 G HN 1.385 nan 8.290 nan 0.000 0.507 293 G N -1.561 107.232 108.800 -0.011 0.000 2.753 293 G HA2 0.822 4.782 3.960 0.001 0.000 0.285 293 G HA3 0.822 4.782 3.960 0.001 0.000 0.285 293 G C -0.262 174.641 174.900 0.005 0.000 1.344 293 G CA -0.961 44.143 45.100 0.005 0.000 1.050 293 G HN 0.389 nan 8.290 nan 0.000 0.532 294 M N -0.548 119.062 119.600 0.016 0.000 2.572 294 M HA 0.630 5.110 4.480 0.001 0.000 0.299 294 M C -0.899 175.408 176.300 0.013 0.000 1.205 294 M CA -0.838 54.470 55.300 0.013 0.000 0.876 294 M CB 2.876 35.487 32.600 0.018 0.000 1.728 294 M HN 0.640 nan 8.290 nan 0.000 0.458 295 A N 1.385 124.210 122.820 0.008 0.000 2.476 295 A HA 0.687 5.008 4.320 0.001 0.000 0.280 295 A C -0.901 176.676 177.584 -0.012 0.000 1.081 295 A CA -0.549 51.490 52.037 0.003 0.000 0.753 295 A CB 1.588 20.603 19.000 0.024 0.000 1.248 295 A HN 0.720 nan 8.150 nan 0.000 0.424 296 T N 0.223 114.751 114.554 -0.042 0.000 2.932 296 T HA 0.565 4.915 4.350 0.001 0.000 0.289 296 T C 1.322 175.970 174.700 -0.087 0.000 1.039 296 T CA 0.472 62.540 62.100 -0.054 0.000 1.024 296 T CB 1.364 70.203 68.868 -0.049 0.000 1.090 296 T HN 1.142 nan 8.240 nan 0.000 0.496 297 T N -0.314 114.189 114.554 -0.084 0.000 3.081 297 T HA 0.395 4.746 4.350 0.001 0.000 0.250 297 T C 1.591 176.180 174.700 -0.184 0.000 1.100 297 T CA 1.049 63.089 62.100 -0.101 0.000 1.038 297 T CB -0.141 68.691 68.868 -0.059 0.000 0.962 297 T HN 1.345 nan 8.240 nan 0.000 0.516 298 G N 2.559 111.212 108.800 -0.245 0.000 2.397 298 G HA2 -0.307 3.653 3.960 0.001 0.000 0.211 298 G HA3 -0.307 3.653 3.960 0.001 0.000 0.211 298 G C 0.955 175.581 174.900 -0.457 0.000 1.077 298 G CA 0.437 45.165 45.100 -0.619 0.000 0.649 298 G HN 0.754 nan 8.290 nan 0.000 0.511 299 K N 1.191 121.501 120.400 -0.149 0.000 2.354 299 K HA 0.375 4.696 4.320 0.001 0.000 0.194 299 K C 0.696 177.315 176.600 0.031 0.000 1.045 299 K CA 1.129 57.449 56.287 0.055 0.000 1.026 299 K CB 0.436 33.021 32.500 0.142 0.000 0.866 299 K HN 0.660 nan 8.250 nan 0.000 0.530 300 E N 0.211 120.408 120.200 -0.004 0.000 2.429 300 E HA 0.339 4.689 4.350 0.001 0.000 0.280 300 E C -1.670 174.927 176.600 -0.005 0.000 1.068 300 E CA -0.875 55.529 56.400 0.005 0.000 0.837 300 E CB 0.970 30.679 29.700 0.016 0.000 1.357 300 E HN 0.049 nan 8.360 nan 0.000 0.455 301 A N 1.596 124.419 122.820 0.006 0.000 2.491 301 A HA 0.269 4.590 4.320 0.001 0.000 0.261 301 A C 1.346 178.938 177.584 0.012 0.000 1.101 301 A CA 0.023 52.065 52.037 0.008 0.000 0.772 301 A CB 0.197 19.207 19.000 0.016 0.000 1.043 301 A HN 0.492 nan 8.150 nan 0.000 0.501 302 V N 3.849 123.768 119.914 0.008 0.000 2.277 302 V HA -0.327 3.794 4.120 0.001 0.000 0.253 302 V C 2.398 178.510 176.094 0.030 0.000 1.067 302 V CA 2.512 64.819 62.300 0.011 0.000 1.047 302 V CB -0.949 30.881 31.823 0.011 0.000 0.649 302 V HN 0.868 nan 8.190 nan 0.000 0.447 303 L N -0.175 121.078 121.223 0.050 0.000 2.349 303 L HA -0.181 4.160 4.340 0.001 0.000 0.220 303 L C 1.957 178.868 176.870 0.068 0.000 1.130 303 L CA 1.203 56.090 54.840 0.078 0.000 0.791 303 L CB -0.675 41.443 42.059 0.098 0.000 0.918 303 L HN 0.413 nan 8.230 nan 0.000 0.444 304 D N -0.600 119.827 120.400 0.045 0.000 2.333 304 D HA 0.028 4.668 4.640 0.001 0.000 0.208 304 D C 0.848 177.164 176.300 0.026 0.000 0.984 304 D CA 0.255 54.277 54.000 0.037 0.000 0.873 304 D CB 0.248 41.066 40.800 0.029 0.000 0.935 304 D HN 0.011 nan 8.370 nan 0.000 0.521 305 V N 2.506 122.432 119.914 0.020 0.000 2.539 305 V HA -0.103 4.018 4.120 0.001 0.000 0.300 305 V C 0.788 176.885 176.094 0.004 0.000 1.019 305 V CA 0.225 62.529 62.300 0.008 0.000 1.160 305 V CB -0.051 31.771 31.823 -0.002 0.000 0.901 305 V HN -0.005 nan 8.190 nan 0.000 0.481 306 I N 8.936 129.505 120.570 -0.002 0.000 2.337 306 I HA 0.299 4.469 4.170 0.001 0.000 0.291 306 I C -1.808 174.296 176.117 -0.023 0.000 1.046 306 I CA -1.529 59.764 61.300 -0.012 0.000 1.324 306 I CB 1.165 39.159 38.000 -0.010 0.000 1.409 306 I HN 0.495 nan 8.210 nan 0.000 0.494 307 P HA 0.243 nan 4.420 nan 0.000 0.284 307 P C 0.187 177.461 177.300 -0.044 0.000 1.253 307 P CA -0.402 62.670 63.100 -0.047 0.000 0.800 307 P CB 1.464 33.123 31.700 -0.068 0.000 0.961 308 T N -2.582 111.951 114.554 -0.034 0.000 2.964 308 T HA 0.152 4.502 4.350 0.001 0.000 0.249 308 T C 0.108 174.796 174.700 -0.020 0.000 1.000 308 T CA 0.166 62.251 62.100 -0.025 0.000 0.992 308 T CB -0.131 68.729 68.868 -0.013 0.000 1.087 308 T HN 0.411 nan 8.240 nan 0.000 0.489 309 D N 1.143 121.531 120.400 -0.021 0.000 2.649 309 D HA 0.355 4.996 4.640 0.001 0.000 0.249 309 D C 1.206 177.478 176.300 -0.047 0.000 1.112 309 D CA -1.095 52.900 54.000 -0.008 0.000 0.850 309 D CB 1.413 42.228 40.800 0.024 0.000 1.399 309 D HN 0.293 nan 8.370 nan 0.000 0.503 310 I N 0.884 121.402 120.570 -0.085 0.000 2.700 310 I HA -0.065 4.105 4.170 0.001 0.000 0.261 310 I C 0.475 176.412 176.117 -0.301 0.000 1.219 310 I CA 0.991 62.170 61.300 -0.201 0.000 1.463 310 I CB -0.145 37.702 38.000 -0.254 0.000 1.092 310 I HN 0.333 nan 8.210 nan 0.000 0.452 311 H N 2.197 121.282 119.070 0.025 0.000 2.528 311 H HA 0.241 4.798 4.556 0.001 0.000 0.282 311 H C 0.206 175.513 175.328 -0.035 0.000 1.097 311 H CA -0.308 55.758 56.048 0.031 0.000 1.121 311 H CB -0.004 29.797 29.762 0.064 0.000 1.590 311 H HN 0.627 nan 8.280 nan 0.000 0.553 312 Q N 1.072 120.876 119.800 0.006 0.000 2.392 312 Q HA 0.237 4.577 4.340 0.001 0.000 0.262 312 Q C -0.205 175.758 176.000 -0.060 0.000 1.003 312 Q CA -0.231 55.562 55.803 -0.017 0.000 0.888 312 Q CB 1.465 30.186 28.738 -0.029 0.000 1.260 312 Q HN 0.181 nan 8.270 nan 0.000 0.435 313 R N 0.602 121.073 120.500 -0.048 0.000 2.553 313 R HA 0.789 5.130 4.340 0.001 0.000 0.263 313 R C -0.955 175.302 176.300 -0.071 0.000 1.066 313 R CA -0.432 55.624 56.100 -0.074 0.000 1.135 313 R CB 1.450 31.711 30.300 -0.065 0.000 1.148 313 R HN 0.803 nan 8.270 nan 0.000 0.558 314 A N 1.460 124.231 122.820 -0.082 0.000 2.512 314 A HA 0.430 4.750 4.320 0.001 0.000 0.294 314 A C -2.769 174.778 177.584 -0.062 0.000 1.054 314 A CA -1.455 50.544 52.037 -0.063 0.000 0.756 314 A CB 1.520 20.482 19.000 -0.063 0.000 1.293 314 A HN 0.355 nan 8.150 nan 0.000 0.395 315 P HA 0.419 nan 4.420 nan 0.000 0.272 315 P C -0.678 176.590 177.300 -0.054 0.000 1.223 315 P CA -0.184 62.893 63.100 -0.038 0.000 0.784 315 P CB 1.060 32.738 31.700 -0.036 0.000 0.923 316 V N 4.251 124.131 119.914 -0.055 0.000 2.569 316 V HA 0.396 4.517 4.120 0.001 0.000 0.301 316 V C -0.586 175.408 176.094 -0.166 0.000 1.044 316 V CA -0.342 61.923 62.300 -0.059 0.000 0.874 316 V CB 1.599 33.447 31.823 0.041 0.000 1.002 316 V HN 0.304 nan 8.190 nan 0.000 0.424 317 I N 7.374 127.820 120.570 -0.206 0.000 2.468 317 I HA 0.654 4.825 4.170 0.001 0.000 0.285 317 I C -0.754 175.272 176.117 -0.152 0.000 1.039 317 I CA -0.237 60.866 61.300 -0.329 0.000 1.074 317 I CB 1.669 39.270 38.000 -0.665 0.000 1.228 317 I HN 0.492 nan 8.210 nan 0.000 0.436 318 L N 4.016 125.214 121.223 -0.041 0.000 2.359 318 L HA 1.178 5.519 4.340 0.001 0.000 0.256 318 L C 0.159 177.076 176.870 0.079 0.000 1.026 318 L CA -0.507 54.357 54.840 0.040 0.000 0.828 318 L CB 1.420 43.535 42.059 0.092 0.000 1.406 318 L HN 0.748 nan 8.230 nan 0.000 0.413 319 G N -0.730 108.111 108.800 0.069 0.000 2.247 319 G HA2 0.134 4.095 3.960 0.001 0.000 0.229 319 G HA3 0.134 4.095 3.960 0.001 0.000 0.229 319 G C -1.083 173.859 174.900 0.070 0.000 1.345 319 G CA -0.377 44.773 45.100 0.083 0.000 1.100 319 G HN 0.830 nan 8.290 nan 0.000 0.473 320 S N 2.581 118.336 115.700 0.091 0.000 2.549 320 S HA 0.349 4.820 4.470 0.001 0.000 0.286 320 S C -1.172 173.479 174.600 0.085 0.000 1.314 320 S CA 0.170 58.421 58.200 0.086 0.000 1.062 320 S CB 1.547 64.812 63.200 0.109 0.000 0.865 320 S HN 0.424 nan 8.310 nan 0.000 0.498 321 P HA -0.142 nan 4.420 nan 0.000 0.214 321 P C 0.785 178.134 177.300 0.081 0.000 1.163 321 P CA 1.132 64.269 63.100 0.061 0.000 0.889 321 P CB 0.075 31.803 31.700 0.046 0.000 0.790 322 D N -1.019 119.437 120.400 0.093 0.000 2.178 322 D HA -0.135 4.505 4.640 0.001 0.000 0.201 322 D C 1.574 177.964 176.300 0.150 0.000 0.980 322 D CA 0.992 55.057 54.000 0.109 0.000 0.842 322 D CB -0.714 40.148 40.800 0.104 0.000 0.948 322 D HN 0.233 nan 8.370 nan 0.000 0.472 323 D N 0.055 120.563 120.400 0.180 0.000 2.123 323 D HA -0.068 4.572 4.640 0.001 0.000 0.200 323 D C 2.298 178.723 176.300 0.208 0.000 0.976 323 D CA 0.463 54.613 54.000 0.250 0.000 0.831 323 D CB 0.128 41.101 40.800 0.289 0.000 0.974 323 D HN 0.073 nan 8.370 nan 0.000 0.469 324 V N 1.747 121.732 119.914 0.119 0.000 2.229 324 V HA -0.211 3.909 4.120 0.001 0.000 0.243 324 V C 2.794 178.956 176.094 0.113 0.000 1.042 324 V CA 1.085 63.423 62.300 0.063 0.000 1.000 324 V CB -0.650 31.191 31.823 0.030 0.000 0.637 324 V HN 0.169 nan 8.190 nan 0.000 0.446 325 L N 0.068 121.350 121.223 0.099 0.000 2.103 325 L HA -0.324 4.016 4.340 0.001 0.000 0.215 325 L C 2.615 179.555 176.870 0.116 0.000 1.080 325 L CA 2.351 57.247 54.840 0.094 0.000 0.764 325 L CB -0.591 41.513 42.059 0.075 0.000 0.890 325 L HN 0.527 nan 8.230 nan 0.000 0.435 326 E N -0.226 120.074 120.200 0.168 0.000 2.106 326 E HA -0.257 4.094 4.350 0.001 0.000 0.192 326 E C 2.113 178.882 176.600 0.283 0.000 0.984 326 E CA 1.021 57.553 56.400 0.220 0.000 0.806 326 E CB -0.111 29.747 29.700 0.263 0.000 0.750 326 E HN 0.406 nan 8.360 nan 0.000 0.458 327 F N 1.195 121.163 119.950 0.030 0.000 2.084 327 F HA -0.119 4.409 4.527 0.001 0.000 0.296 327 F C 1.874 177.648 175.800 -0.043 0.000 1.111 327 F CA 1.360 59.211 58.000 -0.247 0.000 1.224 327 F CB -0.295 38.297 39.000 -0.681 0.000 0.991 327 F HN -0.006 nan 8.300 nan 0.000 0.471 328 L N 0.373 121.607 121.223 0.018 0.000 2.129 328 L HA -0.273 4.067 4.340 0.001 0.000 0.212 328 L C 2.597 179.462 176.870 -0.009 0.000 1.087 328 L CA 1.677 56.513 54.840 -0.007 0.000 0.757 328 L CB -0.655 41.445 42.059 0.068 0.000 0.896 328 L HN 0.203 nan 8.230 nan 0.000 0.434 329 K N -0.215 120.182 120.400 -0.004 0.000 2.186 329 K HA -0.067 4.254 4.320 0.001 0.000 0.202 329 K C 1.946 178.533 176.600 -0.023 0.000 1.052 329 K CA 0.762 57.051 56.287 0.004 0.000 0.965 329 K CB 0.279 32.793 32.500 0.023 0.000 0.746 329 K HN 0.131 nan 8.250 nan 0.000 0.457 330 V N 0.971 120.859 119.914 -0.044 0.000 2.515 330 V HA -0.232 3.889 4.120 0.001 0.000 0.250 330 V C 2.056 178.123 176.094 -0.045 0.000 1.058 330 V CA 1.530 63.813 62.300 -0.028 0.000 1.064 330 V CB -0.644 31.182 31.823 0.004 0.000 0.675 330 V HN 0.322 nan 8.190 nan 0.000 0.461 331 Y N 1.543 121.619 120.300 -0.372 0.000 2.133 331 Y HA -0.158 4.393 4.550 0.001 0.000 0.287 331 Y C 2.353 178.181 175.900 -0.120 0.000 1.134 331 Y CA 1.865 59.767 58.100 -0.330 0.000 1.133 331 Y CB -0.075 38.092 38.460 -0.488 0.000 0.987 331 Y HN 0.282 nan 8.280 nan 0.000 0.502 332 E N 0.205 120.399 120.200 -0.010 0.000 2.505 332 E HA -0.116 4.234 4.350 0.001 0.000 0.197 332 E C 1.623 178.168 176.600 -0.093 0.000 1.111 332 E CA 0.090 56.461 56.400 -0.048 0.000 0.887 332 E CB 0.105 29.826 29.700 0.034 0.000 0.913 332 E HN 0.353 nan 8.360 nan 0.000 0.517 333 K N -0.180 120.151 120.400 -0.116 0.000 2.306 333 K HA 0.012 4.333 4.320 0.001 0.000 0.200 333 K C 1.185 177.642 176.600 -0.238 0.000 1.083 333 K CA 0.212 56.406 56.287 -0.155 0.000 0.959 333 K CB 0.404 32.812 32.500 -0.153 0.000 0.994 333 K HN 0.206 nan 8.250 nan 0.000 0.492 334 H N 0.792 119.746 119.070 -0.193 0.000 2.574 334 H HA 0.014 4.571 4.556 0.001 0.000 0.277 334 H C 0.874 176.053 175.328 -0.248 0.000 1.058 334 H CA 0.776 56.703 56.048 -0.201 0.000 1.171 334 H CB 0.421 30.057 29.762 -0.210 0.000 1.304 334 H HN 0.308 nan 8.280 nan 0.000 0.620 335 S N -1.109 114.485 115.700 -0.177 0.000 1.341 335 S HA -0.217 4.253 4.470 0.001 0.000 0.249 335 S C 0.365 174.793 174.600 -0.286 0.000 0.629 335 S CA 1.188 59.281 58.200 -0.178 0.000 1.126 335 S CB -1.232 61.891 63.200 -0.127 0.000 1.168 335 S HN 0.903 nan 8.310 nan 0.000 0.497 336 A N 0.000 122.515 122.820 -0.508 0.000 2.254 336 A HA 0.000 4.321 4.320 0.001 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.001 19.000 0.001 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486