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_A DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XVKKLDVLSN 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 0.000 176.319 176.300 0.032 0.000 2.045 9 D CA 0.000 54.016 54.000 0.026 0.000 0.868 9 D CB 0.000 40.819 40.800 0.032 0.000 0.688 10 V N 2.531 122.466 119.914 0.034 0.000 2.599 10 V HA 0.263 4.379 4.120 -0.005 0.000 0.300 10 V C -0.342 175.793 176.094 0.069 0.000 1.034 10 V CA 0.496 62.822 62.300 0.043 0.000 1.115 10 V CB 0.526 32.372 31.823 0.038 0.000 0.934 10 V HN 0.511 nan 8.190 nan 0.000 0.485 11 N N 3.452 122.203 118.700 0.086 0.000 2.284 11 N HA 0.617 5.353 4.740 -0.005 0.000 0.300 11 N C -0.561 175.066 175.510 0.194 0.000 1.047 11 N CA -0.084 53.053 53.050 0.145 0.000 0.821 11 N CB 2.340 40.922 38.487 0.159 0.000 1.337 11 N HN 0.899 nan 8.380 nan 0.000 0.482 12 T N -0.565 114.133 114.554 0.240 0.000 2.926 12 T HA 0.312 4.659 4.350 -0.005 0.000 0.289 12 T C 1.190 176.062 174.700 0.286 0.000 1.054 12 T CA -0.696 61.562 62.100 0.262 0.000 1.015 12 T CB 1.152 70.113 68.868 0.156 0.000 1.167 12 T HN 0.192 nan 8.240 nan 0.000 0.526 13 L N 1.348 122.625 121.223 0.089 0.000 2.079 13 L HA 0.010 4.347 4.340 -0.005 0.000 0.210 13 L C 2.451 179.296 176.870 -0.042 0.000 1.081 13 L CA 2.275 56.927 54.840 -0.313 0.000 0.752 13 L CB -1.325 40.392 42.059 -0.569 0.000 0.896 13 L HN 0.968 nan 8.230 nan 0.000 0.433 14 T N -1.022 113.543 114.554 0.020 0.000 2.942 14 T HA -0.124 4.223 4.350 -0.005 0.000 0.265 14 T C 1.975 176.705 174.700 0.051 0.000 1.062 14 T CA 1.289 63.400 62.100 0.019 0.000 1.139 14 T CB -0.188 68.690 68.868 0.018 0.000 0.883 14 T HN 0.366 nan 8.240 nan 0.000 0.468 15 R N -0.093 120.468 120.500 0.100 0.000 2.093 15 R HA 0.045 4.381 4.340 -0.005 0.000 0.224 15 R C 2.147 178.529 176.300 0.137 0.000 1.101 15 R CA 0.760 56.921 56.100 0.102 0.000 0.979 15 R CB -0.347 30.022 30.300 0.115 0.000 0.877 15 R HN 0.383 nan 8.270 nan 0.000 0.441 16 F N 0.449 120.436 119.950 0.061 0.000 2.146 16 F HA -0.118 4.406 4.527 -0.004 0.000 0.298 16 F C 1.823 177.644 175.800 0.034 0.000 1.096 16 F CA 1.251 59.306 58.000 0.092 0.000 1.275 16 F CB -0.276 38.859 39.000 0.225 0.000 1.008 16 F HN -0.199 nan 8.300 nan 0.000 0.480 17 V N 0.487 120.421 119.914 0.033 0.000 2.453 17 V HA -0.297 3.820 4.120 -0.005 0.000 0.247 17 V C 2.341 178.358 176.094 -0.128 0.000 1.048 17 V CA 2.123 64.366 62.300 -0.095 0.000 1.049 17 V CB -0.374 31.436 31.823 -0.022 0.000 0.672 17 V HN 0.386 nan 8.190 nan 0.000 0.457 18 M N -0.702 118.855 119.600 -0.072 0.000 2.175 18 M HA -0.177 4.299 4.480 -0.005 0.000 0.264 18 M C 2.203 178.454 176.300 -0.081 0.000 1.063 18 M CA 1.840 57.104 55.300 -0.061 0.000 1.119 18 M CB -0.380 32.203 32.600 -0.028 0.000 1.377 18 M HN 0.360 nan 8.290 nan 0.000 0.415 19 E N 0.305 120.444 120.200 -0.103 0.000 2.106 19 E HA -0.187 4.159 4.350 -0.005 0.000 0.192 19 E C 1.674 178.178 176.600 -0.160 0.000 0.984 19 E CA 0.931 57.266 56.400 -0.108 0.000 0.806 19 E CB 0.246 29.897 29.700 -0.082 0.000 0.750 19 E HN 0.406 nan 8.360 nan 0.000 0.458 20 E N -0.105 119.933 120.200 -0.270 0.000 2.112 20 E HA -0.070 4.276 4.350 -0.005 0.000 0.190 20 E C 2.026 178.540 176.600 -0.144 0.000 0.979 20 E CA 0.850 57.099 56.400 -0.252 0.000 0.814 20 E CB -0.432 29.028 29.700 -0.400 0.000 0.762 20 E HN 0.394 nan 8.360 nan 0.000 0.460 21 G N 1.986 110.710 108.800 -0.127 0.000 2.514 21 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.217 21 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.217 21 G C 1.713 176.583 174.900 -0.051 0.000 1.198 21 G CA 0.883 45.940 45.100 -0.071 0.000 0.780 21 G HN 0.184 nan 8.290 nan 0.000 0.565 22 R N 0.293 120.761 120.500 -0.053 0.000 2.080 22 R HA -0.048 4.288 4.340 -0.005 0.000 0.236 22 R C 2.679 178.959 176.300 -0.033 0.000 1.137 22 R CA 1.474 57.552 56.100 -0.036 0.000 0.943 22 R CB -0.352 29.928 30.300 -0.033 0.000 0.846 22 R HN 0.281 nan 8.270 nan 0.000 0.431 23 K N 0.009 120.383 120.400 -0.044 0.000 2.173 23 K HA -0.161 4.156 4.320 -0.005 0.000 0.207 23 K C 1.671 178.256 176.600 -0.024 0.000 1.046 23 K CA 1.558 57.824 56.287 -0.035 0.000 0.929 23 K CB -0.049 32.422 32.500 -0.047 0.000 0.720 23 K HN 0.199 nan 8.250 nan 0.000 0.453 24 A N 0.293 123.098 122.820 -0.025 0.000 2.308 24 A HA 0.112 4.428 4.320 -0.005 0.000 0.217 24 A C 0.038 177.620 177.584 -0.003 0.000 1.216 24 A CA -0.232 51.798 52.037 -0.011 0.000 0.864 24 A CB 0.023 19.017 19.000 -0.011 0.000 0.902 24 A HN 0.262 nan 8.150 nan 0.000 0.499 25 R N -0.507 119.989 120.500 -0.007 0.000 3.301 25 R HA -0.189 4.148 4.340 -0.005 0.000 0.249 25 R C 0.677 176.980 176.300 0.005 0.000 0.964 25 R CA 0.324 56.423 56.100 -0.002 0.000 0.653 25 R CB -1.890 28.410 30.300 -0.000 0.000 1.043 25 R HN 0.643 nan 8.270 nan 0.000 0.454 26 G N -0.835 107.969 108.800 0.007 0.000 2.528 26 G HA2 0.253 4.210 3.960 -0.005 0.000 0.289 26 G HA3 0.253 4.210 3.960 -0.005 0.000 0.289 26 G C 1.172 176.084 174.900 0.020 0.000 1.192 26 G CA 0.021 45.133 45.100 0.021 0.000 0.921 26 G HN 0.253 nan 8.290 nan 0.000 0.512 27 T N -3.072 111.502 114.554 0.032 0.000 2.995 27 T HA 0.247 4.594 4.350 -0.005 0.000 0.269 27 T C 1.856 176.572 174.700 0.027 0.000 1.091 27 T CA 1.270 63.387 62.100 0.028 0.000 1.128 27 T CB -0.004 68.884 68.868 0.033 0.000 0.891 27 T HN 2.072 nan 8.240 nan 0.000 0.492 28 G N 0.762 109.584 108.800 0.036 0.000 2.179 28 G HA2 -0.248 3.708 3.960 -0.005 0.000 0.220 28 G HA3 -0.248 3.708 3.960 -0.005 0.000 0.220 28 G C 0.704 175.631 174.900 0.045 0.000 0.990 28 G CA 0.347 45.461 45.100 0.023 0.000 0.646 28 G HN 0.487 nan 8.290 nan 0.000 0.517 29 E N -0.526 119.735 120.200 0.100 0.000 2.038 29 E HA -0.127 4.220 4.350 -0.005 0.000 0.195 29 E C 2.525 179.206 176.600 0.136 0.000 1.000 29 E CA 1.516 58.016 56.400 0.167 0.000 0.803 29 E CB -0.109 29.749 29.700 0.263 0.000 0.750 29 E HN 0.484 nan 8.360 nan 0.000 0.448 30 L N 0.964 122.247 121.223 0.101 0.000 2.127 30 L HA -0.161 4.175 4.340 -0.005 0.000 0.211 30 L C 2.212 178.994 176.870 -0.147 0.000 1.089 30 L CA 1.818 56.531 54.840 -0.212 0.000 0.757 30 L CB -0.616 41.299 42.059 -0.240 0.000 0.899 30 L HN 0.041 nan 8.230 nan 0.000 0.434 31 T N -0.975 113.538 114.554 -0.068 0.000 2.737 31 T HA -0.181 4.165 4.350 -0.005 0.000 0.265 31 T C 1.808 176.466 174.700 -0.070 0.000 1.038 31 T CA 1.596 63.653 62.100 -0.071 0.000 1.144 31 T CB -0.099 68.740 68.868 -0.049 0.000 0.866 31 T HN 0.460 nan 8.240 nan 0.000 0.434 32 Q N 0.292 120.069 119.800 -0.038 0.000 2.061 32 Q HA -0.112 4.225 4.340 -0.005 0.000 0.204 32 Q C 2.362 178.330 176.000 -0.054 0.000 0.984 32 Q CA 1.256 57.042 55.803 -0.029 0.000 0.846 32 Q CB -0.410 28.334 28.738 0.010 0.000 0.902 32 Q HN 0.317 nan 8.270 nan 0.000 0.421 33 L N 0.816 121.998 121.223 -0.067 0.000 1.990 33 L HA -0.205 4.132 4.340 -0.005 0.000 0.213 33 L C 1.881 178.634 176.870 -0.195 0.000 1.072 33 L CA 1.823 56.591 54.840 -0.120 0.000 0.755 33 L CB -0.959 41.005 42.059 -0.159 0.000 0.889 33 L HN 0.239 nan 8.230 nan 0.000 0.432 34 L N -0.159 120.933 121.223 -0.219 0.000 2.056 34 L HA -0.200 4.136 4.340 -0.005 0.000 0.207 34 L C 2.443 179.173 176.870 -0.234 0.000 1.078 34 L CA 1.549 56.226 54.840 -0.272 0.000 0.749 34 L CB -0.736 41.180 42.059 -0.238 0.000 0.901 34 L HN 0.472 nan 8.230 nan 0.000 0.433 35 N N -0.262 118.343 118.700 -0.158 0.000 2.061 35 N HA -0.216 4.520 4.740 -0.005 0.000 0.193 35 N C 1.882 177.326 175.510 -0.110 0.000 1.030 35 N CA 2.037 55.019 53.050 -0.114 0.000 0.856 35 N CB -0.084 38.359 38.487 -0.073 0.000 1.023 35 N HN 0.108 nan 8.380 nan 0.000 0.424 36 S N -0.307 115.325 115.700 -0.113 0.000 2.368 36 S HA -0.098 4.369 4.470 -0.005 0.000 0.225 36 S C 1.708 176.218 174.600 -0.149 0.000 1.030 36 S CA 0.958 59.095 58.200 -0.104 0.000 0.999 36 S CB -0.463 62.686 63.200 -0.085 0.000 0.844 36 S HN 0.395 nan 8.310 nan 0.000 0.459 37 L N 1.592 122.677 121.223 -0.230 0.000 2.056 37 L HA -0.057 4.279 4.340 -0.005 0.000 0.207 37 L C 2.536 179.258 176.870 -0.247 0.000 1.078 37 L CA 1.794 56.444 54.840 -0.317 0.000 0.749 37 L CB -1.139 40.607 42.059 -0.521 0.000 0.901 37 L HN 0.536 nan 8.230 nan 0.000 0.433 38 C N -1.182 117.979 119.300 -0.231 0.000 2.429 38 C HA -0.152 4.305 4.460 -0.005 0.000 0.277 38 C C 2.613 177.626 174.990 0.038 0.000 1.262 38 C CA 1.453 60.391 59.018 -0.133 0.000 1.733 38 C CB -1.242 26.383 27.740 -0.190 0.000 2.010 38 C HN 0.642 nan 8.230 nan 0.000 0.483 39 T N 1.341 115.890 114.554 -0.008 0.000 2.684 39 T HA -0.104 4.242 4.350 -0.005 0.000 0.267 39 T C 2.225 176.929 174.700 0.008 0.000 1.036 39 T CA 2.149 64.255 62.100 0.011 0.000 1.148 39 T CB -0.676 68.182 68.868 -0.016 0.000 0.863 39 T HN 0.782 nan 8.240 nan 0.000 0.436 40 A N 0.803 123.603 122.820 -0.033 0.000 1.908 40 A HA -0.074 4.243 4.320 -0.005 0.000 0.218 40 A C 2.580 180.178 177.584 0.023 0.000 1.181 40 A CA 1.456 53.472 52.037 -0.036 0.000 0.627 40 A CB -1.018 17.922 19.000 -0.099 0.000 0.818 40 A HN 0.371 nan 8.150 nan 0.000 0.445 41 V N 0.194 120.150 119.914 0.069 0.000 2.407 41 V HA -0.277 3.840 4.120 -0.005 0.000 0.248 41 V C 2.417 178.667 176.094 0.261 0.000 1.055 41 V CA 2.344 64.775 62.300 0.218 0.000 1.049 41 V CB -0.646 31.309 31.823 0.221 0.000 0.662 41 V HN 0.571 nan 8.190 nan 0.000 0.455 42 K N 0.365 120.887 120.400 0.203 0.000 2.097 42 K HA -0.079 4.238 4.320 -0.005 0.000 0.206 42 K C 2.201 178.819 176.600 0.031 0.000 1.049 42 K CA 1.440 57.788 56.287 0.102 0.000 0.933 42 K CB -0.328 32.199 32.500 0.045 0.000 0.717 42 K HN 0.483 nan 8.250 nan 0.000 0.442 43 A N 1.095 123.925 122.820 0.017 0.000 2.016 43 A HA -0.015 4.301 4.320 -0.005 0.000 0.217 43 A C 2.023 179.576 177.584 -0.051 0.000 1.162 43 A CA 0.758 52.783 52.037 -0.019 0.000 0.662 43 A CB -0.350 18.639 19.000 -0.019 0.000 0.812 43 A HN 0.125 nan 8.150 nan 0.000 0.450 44 I N -1.138 119.394 120.570 -0.063 0.000 2.233 44 I HA -0.181 3.986 4.170 -0.005 0.000 0.243 44 I C 2.786 178.711 176.117 -0.320 0.000 1.093 44 I CA 1.328 62.522 61.300 -0.178 0.000 1.380 44 I CB -0.304 37.594 38.000 -0.171 0.000 1.067 44 I HN 0.350 nan 8.210 nan 0.000 0.413 45 S N 0.072 115.617 115.700 -0.258 0.000 2.365 45 S HA -0.273 4.194 4.470 -0.005 0.000 0.225 45 S C 2.320 176.850 174.600 -0.116 0.000 1.039 45 S CA 2.178 60.264 58.200 -0.190 0.000 1.033 45 S CB -0.392 62.867 63.200 0.098 0.000 0.887 45 S HN 0.479 nan 8.310 nan 0.000 0.447 46 S N 0.672 116.329 115.700 -0.073 0.000 2.365 46 S HA -0.125 4.341 4.470 -0.005 0.000 0.225 46 S C 2.031 176.595 174.600 -0.060 0.000 1.039 46 S CA 1.713 59.882 58.200 -0.052 0.000 1.033 46 S CB -0.757 62.420 63.200 -0.039 0.000 0.887 46 S HN 0.672 nan 8.310 nan 0.000 0.447 47 A N 0.433 123.203 122.820 -0.082 0.000 1.929 47 A HA 0.069 4.386 4.320 -0.005 0.000 0.216 47 A C 2.356 179.891 177.584 -0.081 0.000 1.176 47 A CA 1.524 53.519 52.037 -0.070 0.000 0.628 47 A CB -0.898 18.059 19.000 -0.072 0.000 0.816 47 A HN 0.459 nan 8.150 nan 0.000 0.444 48 V N -0.144 119.683 119.914 -0.145 0.000 2.407 48 V HA -0.193 3.923 4.120 -0.005 0.000 0.248 48 V C 2.476 178.529 176.094 -0.068 0.000 1.055 48 V CA 2.097 64.313 62.300 -0.140 0.000 1.049 48 V CB -0.733 30.919 31.823 -0.286 0.000 0.662 48 V HN 0.441 nan 8.190 nan 0.000 0.455 49 R N 0.108 120.574 120.500 -0.056 0.000 2.323 49 R HA 0.067 4.403 4.340 -0.005 0.000 0.198 49 R C 0.857 177.148 176.300 -0.016 0.000 0.988 49 R CA 0.102 56.188 56.100 -0.023 0.000 1.041 49 R CB -0.222 30.069 30.300 -0.015 0.000 0.926 49 R HN 0.282 nan 8.270 nan 0.000 0.476 50 K N -1.932 118.459 120.400 -0.016 0.000 3.339 50 K HA -0.173 4.144 4.320 -0.005 0.000 0.299 50 K C -0.423 176.183 176.600 0.011 0.000 1.270 50 K CA 0.930 57.219 56.287 0.003 0.000 0.875 50 K CB -2.627 29.876 32.500 0.006 0.000 1.298 50 K HN 0.337 nan 8.250 nan 0.000 0.485 51 A N 0.461 123.283 122.820 0.003 0.000 2.561 51 A HA 0.388 4.705 4.320 -0.005 0.000 0.251 51 A C 1.599 179.205 177.584 0.037 0.000 1.062 51 A CA 1.595 53.640 52.037 0.014 0.000 0.761 51 A CB -0.235 18.766 19.000 0.002 0.000 0.986 51 A HN 1.263 nan 8.150 nan 0.000 0.510 52 G N 1.869 110.710 108.800 0.068 0.000 2.175 52 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.244 52 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.244 52 G C 0.863 175.854 174.900 0.152 0.000 0.982 52 G CA 0.405 45.583 45.100 0.130 0.000 0.641 52 G HN 1.177 nan 8.290 nan 0.000 0.527 53 I N 0.802 121.439 120.570 0.111 0.000 2.454 53 I HA 0.074 4.241 4.170 -0.005 0.000 0.254 53 I C 2.806 179.042 176.117 0.198 0.000 1.156 53 I CA 1.975 63.369 61.300 0.157 0.000 1.433 53 I CB -0.143 37.926 38.000 0.114 0.000 1.082 53 I HN 0.379 nan 8.210 nan 0.000 0.432 54 A N 0.105 122.978 122.820 0.089 0.000 1.940 54 A HA -0.276 4.041 4.320 -0.005 0.000 0.219 54 A C 2.139 179.729 177.584 0.011 0.000 1.176 54 A CA 1.734 53.784 52.037 0.021 0.000 0.631 54 A CB -0.967 17.982 19.000 -0.085 0.000 0.814 54 A HN 0.562 nan 8.150 nan 0.000 0.446 55 H N -0.938 118.178 119.070 0.078 0.000 2.357 55 H HA -0.035 4.517 4.556 -0.006 0.000 0.301 55 H C 2.087 177.441 175.328 0.044 0.000 1.082 55 H CA 1.647 57.725 56.048 0.050 0.000 1.342 55 H CB -0.338 29.439 29.762 0.026 0.000 1.389 55 H HN 0.415 nan 8.280 nan 0.000 0.511 56 L N 0.179 121.507 121.223 0.175 0.000 2.189 56 L HA -0.232 4.105 4.340 -0.005 0.000 0.214 56 L C 1.198 177.997 176.870 -0.120 0.000 1.097 56 L CA 1.334 56.193 54.840 0.032 0.000 0.764 56 L CB -0.225 41.869 42.059 0.057 0.000 0.900 56 L HN 0.230 nan 8.230 nan 0.000 0.436 57 Y N -0.915 119.392 120.300 0.012 0.000 2.625 57 Y HA 0.333 4.880 4.550 -0.005 0.000 0.285 57 Y C 1.475 177.367 175.900 -0.013 0.000 1.168 57 Y CA 0.149 58.246 58.100 -0.004 0.000 1.250 57 Y CB 0.322 38.775 38.460 -0.012 0.000 1.130 57 Y HN 0.115 nan 8.280 nan 0.000 0.526 58 G N 0.673 109.507 108.800 0.057 0.000 2.147 58 G HA2 -0.336 3.621 3.960 -0.005 0.000 0.244 58 G HA3 -0.336 3.621 3.960 -0.005 0.000 0.244 58 G C 1.142 176.050 174.900 0.012 0.000 1.005 58 G CA 0.499 45.617 45.100 0.031 0.000 0.713 58 G HN 0.570 nan 8.290 nan 0.000 0.515 59 I N -0.280 120.272 120.570 -0.030 0.000 2.530 59 I HA 0.101 4.268 4.170 -0.005 0.000 0.257 59 I C 2.131 178.208 176.117 -0.067 0.000 1.179 59 I CA 1.912 63.160 61.300 -0.087 0.000 1.440 59 I CB 0.032 37.909 38.000 -0.205 0.000 1.087 59 I HN 0.470 nan 8.210 nan 0.000 0.440 60 A N 0.294 123.102 122.820 -0.019 0.000 2.701 60 A HA 0.501 4.818 4.320 -0.005 0.000 0.297 60 A C 0.863 178.470 177.584 0.038 0.000 1.197 60 A CA 0.030 52.087 52.037 0.033 0.000 0.963 60 A CB -0.762 18.303 19.000 0.108 0.000 1.175 60 A HN 0.382 nan 8.150 nan 0.000 0.531 71 K N 1.985 122.379 120.400 -0.011 0.000 2.448 71 K HA 0.185 4.502 4.320 -0.005 0.000 0.278 71 K C 0.038 176.635 176.600 -0.005 0.000 1.009 71 K CA 0.158 56.440 56.287 -0.007 0.000 0.995 71 K CB 0.489 32.984 32.500 -0.007 0.000 0.917 71 K HN 0.115 nan 8.250 nan 0.000 0.481 72 K N 2.855 123.253 120.400 -0.002 0.000 2.414 72 K HA 0.003 4.320 4.320 -0.005 0.000 0.272 72 K C 0.901 177.501 176.600 -0.000 0.000 0.993 72 K CA 0.410 56.697 56.287 0.001 0.000 0.964 72 K CB 0.381 32.883 32.500 0.003 0.000 0.925 72 K HN 0.536 nan 8.250 nan 0.000 0.487 73 L N 1.648 122.870 121.223 -0.001 0.000 2.093 73 L HA -0.223 4.114 4.340 -0.005 0.000 0.208 73 L C 1.447 178.315 176.870 -0.005 0.000 1.085 73 L CA 1.503 56.337 54.840 -0.010 0.000 0.755 73 L CB -0.282 41.767 42.059 -0.017 0.000 0.904 73 L HN 0.798 nan 8.230 nan 0.000 0.435 74 D N -1.053 119.352 120.400 0.008 0.000 2.162 74 D HA -0.132 4.505 4.640 -0.005 0.000 0.203 74 D C 2.071 178.386 176.300 0.024 0.000 0.967 74 D CA 0.930 54.943 54.000 0.021 0.000 0.840 74 D CB -0.746 40.068 40.800 0.024 0.000 0.972 74 D HN 0.128 nan 8.370 nan 0.000 0.482 75 V N 0.761 120.684 119.914 0.015 0.000 2.255 75 V HA -0.230 3.887 4.120 -0.005 0.000 0.247 75 V C 2.639 178.744 176.094 0.018 0.000 1.051 75 V CA 1.649 63.959 62.300 0.016 0.000 1.018 75 V CB -0.763 31.066 31.823 0.009 0.000 0.641 75 V HN 0.179 nan 8.190 nan 0.000 0.445 76 L N 0.305 121.532 121.223 0.007 0.000 2.012 76 L HA -0.168 4.169 4.340 -0.005 0.000 0.210 76 L C 2.541 179.414 176.870 0.004 0.000 1.073 76 L CA 2.357 57.197 54.840 0.000 0.000 0.748 76 L CB -0.811 41.241 42.059 -0.012 0.000 0.891 76 L HN 0.296 nan 8.230 nan 0.000 0.431 77 S N -0.076 115.628 115.700 0.007 0.000 2.374 77 S HA -0.246 4.220 4.470 -0.005 0.000 0.227 77 S C 1.835 176.470 174.600 0.058 0.000 1.037 77 S CA 1.622 59.835 58.200 0.021 0.000 1.024 77 S CB -0.702 62.519 63.200 0.035 0.000 0.861 77 S HN 0.626 nan 8.310 nan 0.000 0.456 78 N N 1.570 120.321 118.700 0.085 0.000 2.084 78 N HA -0.116 4.621 4.740 -0.005 0.000 0.190 78 N C 1.172 176.746 175.510 0.106 0.000 1.030 78 N CA 1.570 54.708 53.050 0.146 0.000 0.849 78 N CB -0.390 38.164 38.487 0.112 0.000 1.012 78 N HN 0.279 nan 8.380 nan 0.000 0.423 79 D N 0.076 120.509 120.400 0.054 0.000 2.178 79 D HA -0.114 4.523 4.640 -0.005 0.000 0.201 79 D C 2.004 178.307 176.300 0.005 0.000 0.980 79 D CA 0.561 54.579 54.000 0.030 0.000 0.842 79 D CB -0.091 40.719 40.800 0.017 0.000 0.948 79 D HN 0.356 nan 8.370 nan 0.000 0.472 80 L N 0.418 121.636 121.223 -0.008 0.000 2.027 80 L HA -0.135 4.201 4.340 -0.005 0.000 0.206 80 L C 2.614 179.439 176.870 -0.076 0.000 1.074 80 L CA 0.677 55.497 54.840 -0.034 0.000 0.745 80 L CB -0.332 41.708 42.059 -0.032 0.000 0.898 80 L HN -0.081 nan 8.230 nan 0.000 0.433 81 V N -0.889 118.955 119.914 -0.116 0.000 2.283 81 V HA -0.265 3.852 4.120 -0.005 0.000 0.243 81 V C 2.583 178.515 176.094 -0.271 0.000 1.039 81 V CA 1.350 63.474 62.300 -0.293 0.000 1.016 81 V CB -0.390 31.094 31.823 -0.564 0.000 0.650 81 V HN 0.318 nan 8.190 nan 0.000 0.449 82 M N 0.383 119.923 119.600 -0.101 0.000 2.082 82 M HA -0.236 4.241 4.480 -0.005 0.000 0.258 82 M C 2.152 178.436 176.300 -0.027 0.000 1.071 82 M CA 2.212 57.520 55.300 0.014 0.000 1.103 82 M CB -1.769 30.894 32.600 0.105 0.000 1.307 82 M HN 0.465 nan 8.290 nan 0.000 0.409 83 N N -0.340 118.344 118.700 -0.026 0.000 2.166 83 N HA -0.118 4.619 4.740 -0.005 0.000 0.186 83 N C 1.517 177.006 175.510 -0.035 0.000 1.019 83 N CA 1.297 54.333 53.050 -0.023 0.000 0.856 83 N CB 0.048 38.526 38.487 -0.014 0.000 0.993 83 N HN 0.098 nan 8.380 nan 0.000 0.426 84 M N 0.044 119.607 119.600 -0.062 0.000 2.132 84 M HA -0.029 4.447 4.480 -0.005 0.000 0.263 84 M C 1.909 178.168 176.300 -0.069 0.000 1.065 84 M CA 1.095 56.355 55.300 -0.066 0.000 1.122 84 M CB -1.062 31.481 32.600 -0.095 0.000 1.365 84 M HN 0.229 nan 8.290 nan 0.000 0.411 85 L N -0.643 120.516 121.223 -0.106 0.000 2.005 85 L HA -0.223 4.114 4.340 -0.005 0.000 0.207 85 L C 2.458 179.308 176.870 -0.034 0.000 1.072 85 L CA 1.141 55.930 54.840 -0.084 0.000 0.744 85 L CB -0.790 41.197 42.059 -0.120 0.000 0.895 85 L HN 0.246 nan 8.230 nan 0.000 0.433 86 K N 0.484 120.862 120.400 -0.036 0.000 2.030 86 K HA -0.251 4.066 4.320 -0.005 0.000 0.222 86 K C 2.075 178.628 176.600 -0.078 0.000 1.056 86 K CA 2.359 58.612 56.287 -0.057 0.000 0.957 86 K CB -0.408 32.062 32.500 -0.050 0.000 0.727 86 K HN 0.394 nan 8.250 nan 0.000 0.452 87 S N 0.209 115.903 115.700 -0.009 0.000 2.603 87 S HA -0.045 4.422 4.470 -0.005 0.000 0.229 87 S C 1.655 176.413 174.600 0.263 0.000 0.972 87 S CA 0.926 59.186 58.200 0.100 0.000 0.935 87 S CB -0.094 63.163 63.200 0.095 0.000 0.769 87 S HN 0.322 nan 8.310 nan 0.000 0.536 88 S N 0.518 116.314 115.700 0.160 0.000 2.522 88 S HA 0.124 4.591 4.470 -0.005 0.000 0.227 88 S C 0.577 175.380 174.600 0.338 0.000 0.986 88 S CA -0.187 58.121 58.200 0.180 0.000 0.929 88 S CB -1.144 62.093 63.200 0.062 0.000 0.769 88 S HN 0.438 nan 8.310 nan 0.000 0.529 89 F N 0.177 120.131 119.950 0.006 0.000 3.093 89 F HA -0.266 4.258 4.527 -0.006 0.000 0.287 89 F C 1.212 177.034 175.800 0.036 0.000 0.882 89 F CA 0.294 58.303 58.000 0.016 0.000 1.063 89 F CB -1.704 37.302 39.000 0.010 0.000 1.097 89 F HN 0.449 nan 8.300 nan 0.000 0.604 90 A N -1.312 121.610 122.820 0.171 0.000 2.508 90 A HA 0.498 4.814 4.320 -0.005 0.000 0.250 90 A C 0.885 178.589 177.584 0.199 0.000 1.208 90 A CA 0.703 52.858 52.037 0.197 0.000 0.960 90 A CB 0.259 19.383 19.000 0.207 0.000 1.099 90 A HN 0.408 nan 8.150 nan 0.000 0.542 91 T N -3.827 110.791 114.554 0.106 0.000 2.908 91 T HA 0.472 4.819 4.350 -0.005 0.000 0.290 91 T C 0.553 175.277 174.700 0.040 0.000 1.034 91 T CA -0.022 62.137 62.100 0.099 0.000 1.010 91 T CB 1.432 70.350 68.868 0.083 0.000 1.068 91 T HN 0.705 nan 8.240 nan 0.000 0.481 92 C N 0.398 119.728 119.300 0.050 0.000 3.276 92 C HA 0.656 5.113 4.460 -0.005 0.000 0.512 92 C C -0.048 174.961 174.990 0.031 0.000 1.376 92 C CA -0.345 58.684 59.018 0.018 0.000 2.319 92 C CB -0.535 27.208 27.740 0.005 0.000 3.330 92 C HN 0.669 nan 8.230 nan 0.000 0.596 93 V N 2.406 122.357 119.914 0.061 0.000 2.577 93 V HA 0.579 4.695 4.120 -0.005 0.000 0.303 93 V C -0.934 175.224 176.094 0.106 0.000 1.042 93 V CA -0.151 62.188 62.300 0.065 0.000 0.872 93 V CB 1.775 33.627 31.823 0.048 0.000 0.998 93 V HN 0.401 nan 8.190 nan 0.000 0.423 94 L N 5.035 126.323 121.223 0.108 0.000 2.362 94 L HA 0.777 5.114 4.340 -0.005 0.000 0.275 94 L C -0.859 176.052 176.870 0.068 0.000 0.998 94 L CA -0.848 54.093 54.840 0.169 0.000 0.820 94 L CB 2.219 44.433 42.059 0.259 0.000 1.270 94 L HN 0.338 nan 8.230 nan 0.000 0.415 95 V N 1.708 121.621 119.914 -0.003 0.000 2.443 95 V HA 0.514 4.631 4.120 -0.005 0.000 0.293 95 V C -0.370 175.404 176.094 -0.533 0.000 1.021 95 V CA -0.281 61.927 62.300 -0.153 0.000 0.848 95 V CB 1.906 33.701 31.823 -0.047 0.000 0.998 95 V HN 0.810 nan 8.190 nan 0.000 0.424 96 S N 2.771 118.076 115.700 -0.659 0.000 2.542 96 S HA 0.380 4.846 4.470 -0.005 0.000 0.293 96 S C 0.839 174.991 174.600 -0.746 0.000 1.089 96 S CA -0.457 57.095 58.200 -1.080 0.000 0.961 96 S CB 1.991 64.606 63.200 -0.975 0.000 1.062 96 S HN 0.824 nan 8.310 nan 0.000 0.483 97 E N 1.981 121.551 120.200 -1.051 0.000 2.147 97 E HA -0.198 4.148 4.350 -0.005 0.000 0.199 97 E C 0.987 177.420 176.600 -0.278 0.000 1.005 97 E CA 1.607 57.614 56.400 -0.655 0.000 0.810 97 E CB -0.008 29.446 29.700 -0.410 0.000 0.736 97 E HN 0.719 nan 8.360 nan 0.000 0.460 98 E N 0.718 120.781 120.200 -0.230 0.000 2.204 98 E HA -0.079 4.268 4.350 -0.005 0.000 0.194 98 E C -0.118 176.422 176.600 -0.100 0.000 0.989 98 E CA 0.729 57.056 56.400 -0.122 0.000 0.824 98 E CB -0.140 29.523 29.700 -0.062 0.000 0.756 98 E HN 0.375 nan 8.360 nan 0.000 0.477 99 D N -0.415 119.934 120.400 -0.085 0.000 2.248 99 D HA 0.112 4.749 4.640 -0.005 0.000 0.246 99 D C 0.699 177.038 176.300 0.065 0.000 1.027 99 D CA -0.473 53.521 54.000 -0.010 0.000 0.853 99 D CB 1.769 42.584 40.800 0.026 0.000 1.243 99 D HN -0.272 nan 8.370 nan 0.000 0.462 100 K N 0.687 121.112 120.400 0.041 0.000 2.025 100 K HA -0.066 4.250 4.320 -0.005 0.000 0.207 100 K C 0.201 176.832 176.600 0.052 0.000 1.049 100 K CA 1.359 57.659 56.287 0.022 0.000 0.933 100 K CB 0.071 32.528 32.500 -0.072 0.000 0.714 100 K HN 0.493 nan 8.250 nan 0.000 0.438 101 H N -0.768 118.377 119.070 0.125 0.000 2.517 101 H HA 0.447 5.000 4.556 -0.005 0.000 0.346 101 H C -0.542 174.810 175.328 0.039 0.000 1.222 101 H CA -0.403 55.687 56.048 0.070 0.000 1.314 101 H CB 1.387 31.172 29.762 0.037 0.000 1.609 101 H HN 0.302 nan 8.280 nan 0.000 0.571 102 A N 1.459 124.354 122.820 0.125 0.000 2.386 102 A HA 0.274 4.590 4.320 -0.005 0.000 0.248 102 A C -0.044 177.585 177.584 0.075 0.000 1.082 102 A CA -0.250 51.822 52.037 0.058 0.000 0.789 102 A CB -0.234 18.784 19.000 0.031 0.000 1.025 102 A HN 0.419 nan 8.150 nan 0.000 0.490 103 I N 2.088 122.692 120.570 0.057 0.000 2.353 103 I HA 0.236 4.402 4.170 -0.005 0.000 0.293 103 I C -0.281 175.859 176.117 0.040 0.000 0.992 103 I CA -0.051 61.280 61.300 0.051 0.000 1.268 103 I CB 1.351 39.388 38.000 0.062 0.000 1.387 103 I HN 0.318 nan 8.210 nan 0.000 0.478 104 I N 7.374 127.957 120.570 0.021 0.000 2.330 104 I HA 0.218 4.385 4.170 -0.005 0.000 0.286 104 I C 0.012 176.125 176.117 -0.006 0.000 1.025 104 I CA -0.735 60.570 61.300 0.009 0.000 1.197 104 I CB 0.961 38.961 38.000 0.000 0.000 1.358 104 I HN 0.104 nan 8.210 nan 0.000 0.467 105 V N 6.645 126.553 119.914 -0.010 0.000 2.617 105 V HA -0.078 4.039 4.120 -0.005 0.000 0.304 105 V C 1.209 177.269 176.094 -0.057 0.000 1.040 105 V CA -0.271 62.006 62.300 -0.039 0.000 1.149 105 V CB 0.024 31.816 31.823 -0.052 0.000 0.914 105 V HN 0.859 nan 8.190 nan 0.000 0.487 106 E N 8.692 128.850 120.200 -0.071 0.000 2.452 106 E HA 0.004 4.351 4.350 -0.005 0.000 0.261 106 E C -1.578 174.968 176.600 -0.090 0.000 0.987 106 E CA -1.061 55.297 56.400 -0.069 0.000 0.926 106 E CB 0.837 30.498 29.700 -0.065 0.000 0.934 106 E HN 0.435 nan 8.360 nan 0.000 0.452 107 P HA -0.260 nan 4.420 nan 0.000 0.217 107 P C 0.707 177.968 177.300 -0.065 0.000 1.158 107 P CA 1.711 64.781 63.100 -0.051 0.000 0.887 107 P CB 0.084 31.767 31.700 -0.029 0.000 0.792 108 E N -0.488 119.671 120.200 -0.068 0.000 2.333 108 E HA -0.139 4.208 4.350 -0.005 0.000 0.198 108 E C 1.251 177.741 176.600 -0.182 0.000 1.007 108 E CA 0.803 57.173 56.400 -0.051 0.000 0.845 108 E CB -0.187 29.507 29.700 -0.011 0.000 0.766 108 E HN 0.415 nan 8.360 nan 0.000 0.507 109 K N 0.181 120.361 120.400 -0.368 0.000 2.478 109 K HA 0.189 4.505 4.320 -0.005 0.000 0.205 109 K C 0.001 176.321 176.600 -0.466 0.000 1.033 109 K CA -0.235 55.546 56.287 -0.843 0.000 1.091 109 K CB 0.849 32.885 32.500 -0.774 0.000 0.844 109 K HN -0.116 nan 8.250 nan 0.000 0.507 110 R N 0.842 121.223 120.500 -0.199 0.000 2.438 110 R HA 0.215 4.551 4.340 -0.005 0.000 0.287 110 R C 0.285 176.578 176.300 -0.012 0.000 1.077 110 R CA 0.072 56.122 56.100 -0.083 0.000 1.034 110 R CB 0.977 31.249 30.300 -0.047 0.000 0.993 110 R HN 0.206 nan 8.270 nan 0.000 0.459 111 G N 0.710 109.514 108.800 0.007 0.000 3.176 111 G HA2 0.190 4.147 3.960 -0.005 0.000 0.272 111 G HA3 0.190 4.147 3.960 -0.005 0.000 0.272 111 G C -0.392 174.491 174.900 -0.027 0.000 1.349 111 G CA -0.617 44.503 45.100 0.033 0.000 0.953 111 G HN 0.622 nan 8.290 nan 0.000 0.559 112 K N -1.414 118.912 120.400 -0.122 0.000 2.374 112 K HA 0.269 4.585 4.320 -0.005 0.000 0.196 112 K C -0.732 175.639 176.600 -0.381 0.000 1.023 112 K CA 0.044 56.159 56.287 -0.287 0.000 1.103 112 K CB 0.106 32.366 32.500 -0.400 0.000 0.848 112 K HN 0.316 nan 8.250 nan 0.000 0.528 113 Y N 0.884 121.209 120.300 0.042 0.000 2.387 113 Y HA 0.388 4.936 4.550 -0.005 0.000 0.330 113 Y C -0.088 175.858 175.900 0.078 0.000 1.133 113 Y CA -1.283 56.853 58.100 0.060 0.000 1.152 113 Y CB 1.828 40.315 38.460 0.045 0.000 1.215 113 Y HN -0.304 nan 8.280 nan 0.000 0.466 114 V N 3.633 123.727 119.914 0.300 0.000 2.459 114 V HA 0.556 4.673 4.120 -0.005 0.000 0.295 114 V C -0.649 175.631 176.094 0.311 0.000 1.029 114 V CA -0.881 61.571 62.300 0.253 0.000 0.874 114 V CB 1.465 33.420 31.823 0.220 0.000 0.985 114 V HN 0.514 nan 8.190 nan 0.000 0.438 115 V N 3.301 123.382 119.914 0.279 0.000 2.531 115 V HA 0.437 4.553 4.120 -0.005 0.000 0.301 115 V C -0.358 175.965 176.094 0.382 0.000 1.034 115 V CA -0.457 62.032 62.300 0.314 0.000 0.865 115 V CB 1.829 33.803 31.823 0.251 0.000 0.995 115 V HN 0.988 nan 8.190 nan 0.000 0.424 116 C N 6.108 125.644 119.300 0.394 0.000 2.351 116 C HA 0.902 5.359 4.460 -0.005 0.000 0.326 116 C C -0.336 174.901 174.990 0.412 0.000 1.272 116 C CA -0.831 58.385 59.018 0.329 0.000 1.650 116 C CB -0.175 27.786 27.740 0.369 0.000 2.257 116 C HN 0.846 nan 8.230 nan 0.000 0.505 117 F N 0.296 120.340 119.950 0.157 0.000 2.654 117 F HA 0.653 5.177 4.527 -0.006 0.000 0.308 117 F C -1.098 174.687 175.800 -0.024 0.000 1.108 117 F CA -1.085 56.999 58.000 0.140 0.000 0.957 117 F CB 1.064 40.146 39.000 0.137 0.000 1.309 117 F HN 0.329 nan 8.300 nan 0.000 0.446 118 D N 3.846 124.380 120.400 0.223 0.000 2.460 118 D HA 0.388 5.024 4.640 -0.005 0.000 0.232 118 D C -1.871 174.585 176.300 0.261 0.000 1.079 118 D CA -2.614 51.451 54.000 0.108 0.000 0.864 118 D CB 2.008 42.917 40.800 0.182 0.000 1.048 118 D HN 0.291 nan 8.370 nan 0.000 0.523 119 P HA -0.039 nan 4.420 nan 0.000 0.217 119 P C 0.385 177.815 177.300 0.216 0.000 1.151 119 P CA 0.327 63.614 63.100 0.311 0.000 0.828 119 P CB 0.824 32.703 31.700 0.299 0.000 0.788 120 L N 0.158 121.477 121.223 0.160 0.000 2.489 120 L HA 0.411 4.747 4.340 -0.005 0.000 0.257 120 L C -0.954 175.983 176.870 0.112 0.000 1.215 120 L CA -0.875 54.051 54.840 0.144 0.000 0.915 120 L CB 0.584 42.693 42.059 0.083 0.000 1.146 120 L HN -0.305 nan 8.230 nan 0.000 0.494 121 D N 2.113 122.585 120.400 0.120 0.000 2.399 121 D HA 0.480 5.117 4.640 -0.005 0.000 0.241 121 D C 1.328 177.661 176.300 0.056 0.000 1.133 121 D CA 1.615 55.660 54.000 0.076 0.000 0.890 121 D CB 1.074 41.907 40.800 0.056 0.000 1.201 121 D HN 0.769 nan 8.370 nan 0.000 0.432 122 G N 1.845 110.667 108.800 0.036 0.000 2.162 122 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.260 122 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.260 122 G C 1.131 176.050 174.900 0.033 0.000 0.976 122 G CA 1.018 46.133 45.100 0.024 0.000 0.655 122 G HN 0.778 nan 8.290 nan 0.000 0.533 123 S N 0.496 116.221 115.700 0.041 0.000 2.474 123 S HA -0.024 4.443 4.470 -0.005 0.000 0.235 123 S C 2.519 177.138 174.600 0.032 0.000 0.997 123 S CA 1.669 59.891 58.200 0.036 0.000 0.949 123 S CB -0.386 62.836 63.200 0.035 0.000 0.766 123 S HN 1.801 nan 8.310 nan 0.000 0.517 124 S N 2.570 118.291 115.700 0.035 0.000 2.440 124 S HA -0.066 4.400 4.470 -0.005 0.000 0.238 124 S C 1.097 175.718 174.600 0.036 0.000 1.010 124 S CA 0.998 59.220 58.200 0.037 0.000 0.972 124 S CB -0.579 62.649 63.200 0.046 0.000 0.774 124 S HN 0.633 nan 8.310 nan 0.000 0.501 125 N N 0.271 118.990 118.700 0.032 0.000 2.282 125 N HA 0.348 5.085 4.740 -0.005 0.000 0.240 125 N C 0.690 176.214 175.510 0.023 0.000 1.182 125 N CA -0.081 52.986 53.050 0.028 0.000 0.874 125 N CB 0.212 38.713 38.487 0.023 0.000 1.126 125 N HN 0.390 nan 8.380 nan 0.000 0.516 126 I N 1.154 121.739 120.570 0.025 0.000 2.700 126 I HA -0.230 3.937 4.170 -0.005 0.000 0.261 126 I C 0.770 176.900 176.117 0.022 0.000 1.219 126 I CA 1.171 62.484 61.300 0.022 0.000 1.463 126 I CB 0.240 38.252 38.000 0.020 0.000 1.092 126 I HN -0.015 nan 8.210 nan 0.000 0.452 127 D N -0.024 120.391 120.400 0.024 0.000 2.310 127 D HA -0.164 4.473 4.640 -0.005 0.000 0.212 127 D C 1.673 177.985 176.300 0.020 0.000 0.965 127 D CA 1.012 55.027 54.000 0.025 0.000 0.879 127 D CB -0.485 40.332 40.800 0.028 0.000 0.921 127 D HN 0.559 nan 8.370 nan 0.000 0.510 128 C N -0.553 118.757 119.300 0.018 0.000 2.994 128 C HA 0.512 4.968 4.460 -0.005 0.000 0.284 128 C C 1.132 176.128 174.990 0.011 0.000 1.404 128 C CA -0.772 58.254 59.018 0.014 0.000 1.775 128 C CB -1.354 26.395 27.740 0.014 0.000 2.458 128 C HN 0.289 nan 8.230 nan 0.000 0.593 129 L N -0.718 120.513 121.223 0.012 0.000 3.839 129 L HA -0.168 4.168 4.340 -0.005 0.000 0.416 129 L C 0.617 177.495 176.870 0.012 0.000 1.195 129 L CA 0.374 55.222 54.840 0.012 0.000 0.946 129 L CB -2.387 39.677 42.059 0.008 0.000 1.891 129 L HN 0.498 nan 8.230 nan 0.000 0.963 130 V N 0.632 120.552 119.914 0.009 0.000 2.999 130 V HA 0.121 4.238 4.120 -0.005 0.000 0.307 130 V C 1.343 177.444 176.094 0.010 0.000 1.084 130 V CA 0.547 62.847 62.300 0.000 0.000 1.155 130 V CB 1.687 33.504 31.823 -0.011 0.000 0.975 130 V HN 0.385 nan 8.190 nan 0.000 0.490 131 S N 4.791 120.491 115.700 0.001 0.000 2.525 131 S HA 0.287 4.754 4.470 -0.005 0.000 0.285 131 S C -0.119 174.496 174.600 0.026 0.000 1.283 131 S CA -0.044 58.165 58.200 0.016 0.000 1.072 131 S CB 0.661 63.852 63.200 -0.016 0.000 0.867 131 S HN 0.928 nan 8.310 nan 0.000 0.492 132 V N 1.022 120.996 119.914 0.100 0.000 3.284 132 V HA 1.112 5.229 4.120 -0.005 0.000 0.309 132 V C 0.442 176.660 176.094 0.206 0.000 1.190 132 V CA -0.505 61.880 62.300 0.141 0.000 1.038 132 V CB 1.350 33.267 31.823 0.157 0.000 1.198 132 V HN 0.951 nan 8.190 nan 0.000 0.465 133 G N -1.037 107.908 108.800 0.241 0.000 2.523 133 G HA2 0.567 4.524 3.960 -0.005 0.000 0.291 133 G HA3 0.567 4.524 3.960 -0.005 0.000 0.291 133 G C -1.253 173.773 174.900 0.210 0.000 1.450 133 G CA -0.316 44.828 45.100 0.072 0.000 0.790 133 G HN 0.869 nan 8.290 nan 0.000 0.496 134 T N 1.009 115.660 114.554 0.162 0.000 2.792 134 T HA 0.606 4.952 4.350 -0.005 0.000 0.280 134 T C -0.032 174.817 174.700 0.248 0.000 0.990 134 T CA -0.143 62.113 62.100 0.260 0.000 0.960 134 T CB 0.930 69.992 68.868 0.323 0.000 0.939 134 T HN 0.448 nan 8.240 nan 0.000 0.439 135 I N 4.359 125.076 120.570 0.244 0.000 2.412 135 I HA 0.690 4.857 4.170 -0.005 0.000 0.296 135 I C -0.671 175.622 176.117 0.293 0.000 0.987 135 I CA -1.130 60.280 61.300 0.183 0.000 1.180 135 I CB 1.270 39.343 38.000 0.121 0.000 1.340 135 I HN 0.611 nan 8.210 nan 0.000 0.455 136 F N 2.459 122.499 119.950 0.151 0.000 2.601 136 F HA 0.913 5.437 4.527 -0.006 0.000 0.309 136 F C -0.372 175.459 175.800 0.053 0.000 1.089 136 F CA -0.994 57.092 58.000 0.143 0.000 0.940 136 F CB 1.498 40.540 39.000 0.071 0.000 1.273 136 F HN 0.421 nan 8.300 nan 0.000 0.450 137 G N 2.860 111.795 108.800 0.224 0.000 2.590 137 G HA2 0.678 4.635 3.960 -0.005 0.000 0.310 137 G HA3 0.678 4.635 3.960 -0.005 0.000 0.310 137 G C -1.708 173.177 174.900 -0.024 0.000 1.347 137 G CA -0.929 44.155 45.100 -0.027 0.000 0.963 137 G HN 0.773 nan 8.290 nan 0.000 0.494 138 I N 1.628 122.060 120.570 -0.230 0.000 2.406 138 I HA 0.404 4.570 4.170 -0.005 0.000 0.290 138 I C -1.055 174.873 176.117 -0.315 0.000 0.999 138 I CA -0.799 60.411 61.300 -0.149 0.000 1.124 138 I CB 1.666 39.595 38.000 -0.119 0.000 1.289 138 I HN 0.368 nan 8.210 nan 0.000 0.441 139 Y N 4.374 124.745 120.300 0.119 0.000 2.485 139 Y HA 0.513 5.060 4.550 -0.005 0.000 0.345 139 Y C 0.206 176.249 175.900 0.238 0.000 0.998 139 Y CA -0.856 57.324 58.100 0.134 0.000 1.059 139 Y CB 1.612 40.123 38.460 0.085 0.000 1.234 139 Y HN 0.404 nan 8.280 nan 0.000 0.461 140 R N 2.525 123.237 120.500 0.353 0.000 2.340 140 R HA 0.164 4.501 4.340 -0.005 0.000 0.300 140 R C -0.239 176.116 176.300 0.092 0.000 1.069 140 R CA -0.632 55.564 56.100 0.160 0.000 0.984 140 R CB 0.744 31.105 30.300 0.102 0.000 1.003 140 R HN 0.718 nan 8.270 nan 0.000 0.459 141 K N 3.428 123.829 120.400 0.000 0.000 2.447 141 K HA -0.048 4.269 4.320 -0.005 0.000 0.281 141 K C 0.341 176.934 176.600 -0.011 0.000 1.031 141 K CA 0.022 56.306 56.287 -0.005 0.000 1.019 141 K CB 0.674 33.154 32.500 -0.032 0.000 0.918 141 K HN 0.307 nan 8.250 nan 0.000 0.476 142 K N 1.339 121.738 120.400 -0.002 0.000 2.284 142 K HA 0.012 4.329 4.320 -0.005 0.000 0.198 142 K C 0.875 177.470 176.600 -0.008 0.000 1.048 142 K CA 0.532 56.819 56.287 -0.001 0.000 0.987 142 K CB 0.073 32.575 32.500 0.004 0.000 0.800 142 K HN 0.739 nan 8.250 nan 0.000 0.486 143 S N -0.822 114.871 115.700 -0.013 0.000 2.719 143 S HA 0.315 4.781 4.470 -0.005 0.000 0.285 143 S C 0.903 175.494 174.600 -0.014 0.000 1.137 143 S CA -0.328 57.865 58.200 -0.012 0.000 1.012 143 S CB 1.437 64.629 63.200 -0.012 0.000 1.134 143 S HN 0.082 nan 8.310 nan 0.000 0.544 144 T N -0.506 114.040 114.554 -0.012 0.000 2.959 144 T HA 0.259 4.606 4.350 -0.005 0.000 0.254 144 T C -0.400 174.294 174.700 -0.011 0.000 1.003 144 T CA -0.137 61.956 62.100 -0.012 0.000 0.950 144 T CB -0.356 68.506 68.868 -0.010 0.000 1.090 144 T HN 0.579 nan 8.240 nan 0.000 0.503 145 D N 2.693 123.087 120.400 -0.010 0.000 2.370 145 D HA 0.160 4.796 4.640 -0.005 0.000 0.235 145 D C 0.505 176.799 176.300 -0.010 0.000 1.228 145 D CA 0.177 54.172 54.000 -0.009 0.000 0.884 145 D CB 0.350 41.145 40.800 -0.009 0.000 1.201 145 D HN 0.389 nan 8.370 nan 0.000 0.456 146 E N 1.371 121.565 120.200 -0.009 0.000 2.502 146 E HA 0.026 4.372 4.350 -0.005 0.000 0.261 146 E C -2.188 174.407 176.600 -0.010 0.000 0.974 146 E CA -1.153 55.242 56.400 -0.010 0.000 0.936 146 E CB 0.287 29.981 29.700 -0.010 0.000 0.926 146 E HN 0.101 nan 8.360 nan 0.000 0.459 147 P HA -0.027 nan 4.420 nan 0.000 0.266 147 P C -0.923 176.375 177.300 -0.004 0.000 1.193 147 P CA 0.112 63.208 63.100 -0.007 0.000 0.770 147 P CB 0.913 32.610 31.700 -0.006 0.000 0.836 148 S N -0.576 115.123 115.700 -0.002 0.000 2.636 148 S HA 0.156 4.622 4.470 -0.005 0.000 0.268 148 S C 0.995 175.595 174.600 0.001 0.000 1.159 148 S CA -0.668 57.533 58.200 0.002 0.000 0.815 148 S CB 1.253 64.453 63.200 -0.000 0.000 1.130 148 S HN 0.439 nan 8.310 nan 0.000 0.471 149 E N 1.088 121.294 120.200 0.009 0.000 2.147 149 E HA -0.234 4.112 4.350 -0.005 0.000 0.199 149 E C 1.475 178.060 176.600 -0.025 0.000 1.005 149 E CA 1.870 58.270 56.400 0.001 0.000 0.810 149 E CB -0.300 29.414 29.700 0.022 0.000 0.736 149 E HN 0.634 nan 8.360 nan 0.000 0.460 150 K N 0.296 120.683 120.400 -0.022 0.000 2.113 150 K HA -0.214 4.103 4.320 -0.005 0.000 0.208 150 K C 1.688 178.255 176.600 -0.055 0.000 1.047 150 K CA 1.818 58.083 56.287 -0.036 0.000 0.928 150 K CB -0.285 32.200 32.500 -0.024 0.000 0.716 150 K HN 0.238 nan 8.250 nan 0.000 0.446 151 D N 0.724 121.098 120.400 -0.044 0.000 2.311 151 D HA -0.134 4.503 4.640 -0.005 0.000 0.212 151 D C 1.525 177.767 176.300 -0.097 0.000 0.972 151 D CA 1.131 55.100 54.000 -0.052 0.000 0.887 151 D CB 0.011 40.799 40.800 -0.021 0.000 0.915 151 D HN 0.327 nan 8.370 nan 0.000 0.497 152 A N -0.141 122.617 122.820 -0.104 0.000 2.238 152 A HA 0.153 4.469 4.320 -0.005 0.000 0.210 152 A C 0.932 178.366 177.584 -0.249 0.000 1.179 152 A CA -0.071 51.867 52.037 -0.165 0.000 0.827 152 A CB -0.026 18.928 19.000 -0.077 0.000 0.856 152 A HN 0.167 nan 8.150 nan 0.000 0.488 153 L N 1.486 122.598 121.223 -0.186 0.000 2.423 153 L HA 0.218 4.555 4.340 -0.005 0.000 0.249 153 L C -0.259 176.495 176.870 -0.194 0.000 1.276 153 L CA 0.018 54.758 54.840 -0.166 0.000 1.199 153 L CB -0.261 41.738 42.059 -0.099 0.000 1.407 153 L HN 0.398 nan 8.230 nan 0.000 0.410 154 Q N 2.642 122.247 119.800 -0.324 0.000 2.365 154 Q HA 0.489 4.825 4.340 -0.005 0.000 0.269 154 Q C -2.378 173.519 176.000 -0.171 0.000 1.061 154 Q CA -2.015 53.613 55.803 -0.291 0.000 0.816 154 Q CB 2.955 31.400 28.738 -0.488 0.000 1.325 154 Q HN 0.147 nan 8.270 nan 0.000 0.446 155 P HA -0.032 nan 4.420 nan 0.000 0.272 155 P C 0.486 177.898 177.300 0.185 0.000 1.223 155 P CA 0.161 63.295 63.100 0.056 0.000 0.784 155 P CB 0.646 32.379 31.700 0.056 0.000 0.923 156 G N 2.565 111.481 108.800 0.193 0.000 2.503 156 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.221 156 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.221 156 G C 1.531 176.573 174.900 0.235 0.000 1.131 156 G CA 0.345 45.589 45.100 0.239 0.000 0.756 156 G HN 0.410 nan 8.290 nan 0.000 0.572 157 R N 0.618 121.232 120.500 0.190 0.000 2.170 157 R HA -0.068 4.269 4.340 -0.005 0.000 0.242 157 R C 1.696 178.113 176.300 0.197 0.000 1.145 157 R CA 1.014 57.221 56.100 0.179 0.000 0.984 157 R CB -0.659 29.714 30.300 0.122 0.000 0.869 157 R HN 0.340 nan 8.270 nan 0.000 0.455 158 N N 0.568 119.409 118.700 0.236 0.000 2.461 158 N HA 0.016 4.753 4.740 -0.005 0.000 0.188 158 N C 0.296 175.935 175.510 0.215 0.000 1.134 158 N CA 0.138 53.339 53.050 0.252 0.000 0.878 158 N CB 0.005 38.654 38.487 0.270 0.000 0.972 158 N HN 0.156 nan 8.380 nan 0.000 0.456 159 L N 0.677 121.909 121.223 0.014 0.000 2.499 159 L HA -0.018 4.318 4.340 -0.005 0.000 0.273 159 L C 1.502 178.217 176.870 -0.259 0.000 1.195 159 L CA -0.270 54.298 54.840 -0.452 0.000 0.882 159 L CB 0.872 42.427 42.059 -0.839 0.000 1.133 159 L HN -0.089 nan 8.230 nan 0.000 0.483 160 V N 2.981 122.754 119.914 -0.235 0.000 2.649 160 V HA 0.113 4.230 4.120 -0.005 0.000 0.248 160 V C 0.766 176.777 176.094 -0.140 0.000 1.054 160 V CA 1.316 63.569 62.300 -0.078 0.000 1.073 160 V CB -0.228 31.600 31.823 0.008 0.000 0.699 160 V HN 0.884 nan 8.190 nan 0.000 0.463 161 A N -1.271 121.340 122.820 -0.349 0.000 2.594 161 A HA 0.861 5.178 4.320 -0.005 0.000 0.296 161 A C -0.916 176.438 177.584 -0.383 0.000 1.056 161 A CA 0.196 52.081 52.037 -0.252 0.000 0.693 161 A CB 1.163 20.123 19.000 -0.065 0.000 1.278 161 A HN 0.730 nan 8.150 nan 0.000 0.408 162 A N -0.023 122.608 122.820 -0.315 0.000 2.588 162 A HA 1.097 5.414 4.320 -0.005 0.000 0.290 162 A C 0.133 177.392 177.584 -0.541 0.000 1.136 162 A CA 0.071 51.859 52.037 -0.415 0.000 0.681 162 A CB 1.005 19.736 19.000 -0.448 0.000 1.282 162 A HN 2.851 nan 8.150 nan 0.000 0.421 163 G N -1.677 106.475 108.800 -1.081 0.000 2.367 163 G HA2 0.631 4.588 3.960 -0.005 0.000 0.272 163 G HA3 0.631 4.588 3.960 -0.005 0.000 0.272 163 G C -1.459 172.954 174.900 -0.812 0.000 1.271 163 G CA 0.481 45.084 45.100 -0.829 0.000 0.893 163 G HN 2.330 nan 8.290 nan 0.000 0.485 164 Y N -2.418 117.638 120.300 -0.407 0.000 2.656 164 Y HA 0.848 5.394 4.550 -0.007 0.000 0.334 164 Y C -0.370 175.477 175.900 -0.089 0.000 1.179 164 Y CA -1.309 56.681 58.100 -0.184 0.000 1.050 164 Y CB 1.160 39.515 38.460 -0.174 0.000 1.308 164 Y HN 1.535 nan 8.280 nan 0.000 0.456 165 A N 2.330 125.207 122.820 0.095 0.000 2.303 165 A HA 0.689 5.006 4.320 -0.005 0.000 0.320 165 A C -1.861 175.500 177.584 -0.372 0.000 1.192 165 A CA -0.666 51.272 52.037 -0.164 0.000 0.821 165 A CB 1.053 19.928 19.000 -0.209 0.000 1.188 165 A HN 0.837 nan 8.150 nan 0.000 0.492 166 L N 3.189 124.216 121.223 -0.327 0.000 2.272 166 L HA 0.576 4.913 4.340 -0.005 0.000 0.289 166 L C -1.425 175.184 176.870 -0.436 0.000 1.032 166 L CA -0.304 54.324 54.840 -0.353 0.000 0.810 166 L CB 0.434 42.353 42.059 -0.233 0.000 1.205 166 L HN 0.572 nan 8.230 nan 0.000 0.422 167 Y N 5.409 125.724 120.300 0.025 0.000 2.821 167 Y HA 0.594 5.140 4.550 -0.006 0.000 0.331 167 Y C 0.964 176.863 175.900 -0.003 0.000 1.251 167 Y CA -0.213 57.898 58.100 0.019 0.000 1.494 167 Y CB 0.175 38.650 38.460 0.026 0.000 1.493 167 Y HN 0.712 nan 8.280 nan 0.000 0.496 168 G N 0.440 109.276 108.800 0.060 0.000 3.134 168 G HA2 0.141 4.097 3.960 -0.005 0.000 0.158 168 G HA3 0.141 4.097 3.960 -0.005 0.000 0.158 168 G C 1.108 176.031 174.900 0.038 0.000 1.334 168 G CA 0.039 45.157 45.100 0.031 0.000 1.001 168 G HN 0.404 nan 8.290 nan 0.000 0.600 169 S N -0.726 114.986 115.700 0.020 0.000 2.423 169 S HA 0.399 4.866 4.470 -0.005 0.000 0.231 169 S C 0.969 175.581 174.600 0.020 0.000 1.014 169 S CA 1.149 59.361 58.200 0.020 0.000 0.965 169 S CB -0.246 62.964 63.200 0.016 0.000 0.785 169 S HN 1.256 nan 8.310 nan 0.000 0.495 170 A N 0.253 123.084 122.820 0.019 0.000 2.532 170 A HA 0.711 5.027 4.320 -0.005 0.000 0.290 170 A C -0.556 177.045 177.584 0.028 0.000 1.143 170 A CA -0.733 51.316 52.037 0.020 0.000 0.728 170 A CB 1.112 20.119 19.000 0.011 0.000 1.317 170 A HN 0.164 nan 8.150 nan 0.000 0.414 171 T N 1.714 116.294 114.554 0.044 0.000 2.767 171 T HA 0.553 4.900 4.350 -0.005 0.000 0.288 171 T C -0.312 174.445 174.700 0.096 0.000 0.963 171 T CA 0.157 62.303 62.100 0.077 0.000 1.019 171 T CB 0.337 69.299 68.868 0.158 0.000 0.923 171 T HN 0.591 nan 8.240 nan 0.000 0.468 172 M N 4.271 123.899 119.600 0.046 0.000 2.464 172 M HA 0.647 5.124 4.480 -0.005 0.000 0.308 172 M C -1.817 174.506 176.300 0.038 0.000 1.127 172 M CA -1.183 54.167 55.300 0.084 0.000 0.913 172 M CB 1.756 34.310 32.600 -0.076 0.000 1.689 172 M HN 0.532 nan 8.290 nan 0.000 0.445 173 L N 5.776 127.034 121.223 0.059 0.000 2.280 173 L HA 0.585 4.922 4.340 -0.005 0.000 0.287 173 L C -1.641 175.138 176.870 -0.152 0.000 1.023 173 L CA -0.398 54.305 54.840 -0.228 0.000 0.819 173 L CB 1.474 43.072 42.059 -0.770 0.000 1.212 173 L HN 0.533 nan 8.230 nan 0.000 0.420 174 V N 6.476 126.163 119.914 -0.378 0.000 2.333 174 V HA 0.357 4.474 4.120 -0.005 0.000 0.274 174 V C -0.288 175.603 176.094 -0.338 0.000 1.028 174 V CA -0.446 61.602 62.300 -0.419 0.000 0.851 174 V CB 1.242 32.545 31.823 -0.867 0.000 1.000 174 V HN 0.627 nan 8.190 nan 0.000 0.456 175 L N 5.835 127.006 121.223 -0.087 0.000 2.305 175 L HA 0.891 5.228 4.340 -0.005 0.000 0.284 175 L C 0.109 177.009 176.870 0.049 0.000 1.013 175 L CA -0.257 54.587 54.840 0.006 0.000 0.819 175 L CB 1.327 43.431 42.059 0.076 0.000 1.227 175 L HN 0.649 nan 8.230 nan 0.000 0.417 176 A N 6.638 129.499 122.820 0.068 0.000 2.318 176 A HA 0.877 5.194 4.320 -0.005 0.000 0.324 176 A C -0.543 177.227 177.584 0.310 0.000 1.170 176 A CA -0.540 51.596 52.037 0.165 0.000 0.810 176 A CB 0.769 19.874 19.000 0.175 0.000 1.198 176 A HN 0.837 nan 8.150 nan 0.000 0.484 177 M N 0.311 120.066 119.600 0.257 0.000 2.846 177 M HA 0.297 4.773 4.480 -0.005 0.000 0.282 177 M C 0.114 176.519 176.300 0.175 0.000 1.266 177 M CA -0.832 54.629 55.300 0.267 0.000 0.766 177 M CB 1.106 33.820 32.600 0.189 0.000 1.739 177 M HN 0.711 nan 8.290 nan 0.000 0.442 178 D N 0.758 121.253 120.400 0.158 0.000 2.149 178 D HA -0.161 4.476 4.640 -0.005 0.000 0.194 178 D C 1.730 178.061 176.300 0.051 0.000 1.001 178 D CA 1.776 55.828 54.000 0.086 0.000 0.849 178 D CB -0.120 40.728 40.800 0.081 0.000 0.939 178 D HN 0.763 nan 8.370 nan 0.000 0.449 179 C N -0.463 118.880 119.300 0.073 0.000 2.539 179 C HA 0.536 4.993 4.460 -0.005 0.000 0.271 179 C C 1.259 176.294 174.990 0.074 0.000 1.412 179 C CA 0.250 59.310 59.018 0.069 0.000 1.729 179 C CB -1.047 26.742 27.740 0.082 0.000 1.739 179 C HN 0.412 nan 8.230 nan 0.000 0.570 180 G N -0.418 108.418 108.800 0.059 0.000 2.318 180 G HA2 0.215 4.172 3.960 -0.005 0.000 0.367 180 G HA3 0.215 4.172 3.960 -0.005 0.000 0.367 180 G C -1.250 173.678 174.900 0.046 0.000 1.260 180 G CA -0.187 44.932 45.100 0.031 0.000 1.055 180 G HN 0.748 nan 8.290 nan 0.000 0.484 181 V N 1.360 121.279 119.914 0.008 0.000 2.384 181 V HA 0.603 4.720 4.120 -0.005 0.000 0.287 181 V C -0.163 175.896 176.094 -0.058 0.000 1.020 181 V CA -0.725 61.567 62.300 -0.013 0.000 0.850 181 V CB 1.325 33.126 31.823 -0.037 0.000 0.987 181 V HN 0.679 nan 8.190 nan 0.000 0.436 182 N N 2.930 121.585 118.700 -0.075 0.000 2.284 182 N HA 0.615 5.351 4.740 -0.005 0.000 0.300 182 N C -1.153 174.193 175.510 -0.273 0.000 1.047 182 N CA -0.445 52.446 53.050 -0.265 0.000 0.821 182 N CB 1.802 39.987 38.487 -0.504 0.000 1.337 182 N HN 0.581 nan 8.380 nan 0.000 0.482 183 C N 2.079 121.117 119.300 -0.437 0.000 2.303 183 C HA 0.556 5.013 4.460 -0.005 0.000 0.326 183 C C -0.887 173.831 174.990 -0.455 0.000 1.285 183 C CA -0.815 58.039 59.018 -0.273 0.000 1.675 183 C CB -1.287 26.372 27.740 -0.135 0.000 2.289 183 C HN 0.599 nan 8.230 nan 0.000 0.512 184 F N 2.867 122.760 119.950 -0.094 0.000 2.493 184 F HA 0.561 5.085 4.527 -0.004 0.000 0.329 184 F C 0.161 176.066 175.800 0.176 0.000 1.126 184 F CA -0.784 57.228 58.000 0.020 0.000 0.937 184 F CB 1.335 40.341 39.000 0.010 0.000 1.146 184 F HN 0.391 nan 8.300 nan 0.000 0.442 185 M N 4.114 123.878 119.600 0.274 0.000 2.188 185 M HA 0.455 4.932 4.480 -0.005 0.000 0.357 185 M C -1.218 175.142 176.300 0.100 0.000 1.204 185 M CA -0.834 54.569 55.300 0.172 0.000 1.095 185 M CB 0.973 33.610 32.600 0.061 0.000 1.604 185 M HN 0.518 nan 8.290 nan 0.000 0.464 186 L N 5.168 126.342 121.223 -0.081 0.000 2.313 186 L HA 0.323 4.660 4.340 -0.005 0.000 0.282 186 L C -0.718 176.021 176.870 -0.218 0.000 1.092 186 L CA 0.414 54.984 54.840 -0.450 0.000 0.831 186 L CB 0.289 41.953 42.059 -0.660 0.000 1.159 186 L HN 0.611 nan 8.230 nan 0.000 0.442 187 D N 7.319 127.604 120.400 -0.193 0.000 2.411 187 D HA 0.263 4.900 4.640 -0.005 0.000 0.225 187 D C -1.892 174.335 176.300 -0.121 0.000 1.156 187 D CA -1.907 52.027 54.000 -0.110 0.000 0.874 187 D CB 1.708 42.468 40.800 -0.067 0.000 1.034 187 D HN 0.399 nan 8.370 nan 0.000 0.502 188 P HA -0.030 nan 4.420 nan 0.000 0.225 188 P C 0.918 178.182 177.300 -0.061 0.000 1.148 188 P CA 0.512 63.561 63.100 -0.084 0.000 0.779 188 P CB 0.308 31.974 31.700 -0.058 0.000 0.780 189 A N 0.309 123.099 122.820 -0.050 0.000 1.930 189 A HA -0.102 4.215 4.320 -0.005 0.000 0.217 189 A C 1.993 179.555 177.584 -0.037 0.000 1.175 189 A CA 1.657 53.673 52.037 -0.036 0.000 0.627 189 A CB -1.211 17.772 19.000 -0.027 0.000 0.815 189 A HN 0.374 nan 8.150 nan 0.000 0.443 190 I N -5.754 114.789 120.570 -0.045 0.000 4.288 190 I HA 0.501 4.667 4.170 -0.005 0.000 0.331 190 I C 1.059 177.145 176.117 -0.053 0.000 1.322 190 I CA 0.488 61.764 61.300 -0.040 0.000 1.149 190 I CB 0.245 38.229 38.000 -0.027 0.000 1.112 190 I HN 0.368 nan 8.210 nan 0.000 0.403 191 G N 2.174 110.922 108.800 -0.086 0.000 2.298 191 G HA2 -0.190 3.766 3.960 -0.005 0.000 0.287 191 G HA3 -0.190 3.766 3.960 -0.005 0.000 0.287 191 G C -0.435 174.394 174.900 -0.118 0.000 1.075 191 G CA 0.065 45.096 45.100 -0.113 0.000 0.960 191 G HN 0.540 nan 8.290 nan 0.000 0.502 192 E N -1.013 119.101 120.200 -0.144 0.000 2.272 192 E HA 0.499 4.845 4.350 -0.005 0.000 0.269 192 E C -0.686 175.835 176.600 -0.132 0.000 0.877 192 E CA -0.886 55.466 56.400 -0.080 0.000 0.755 192 E CB 1.262 30.959 29.700 -0.004 0.000 1.192 192 E HN 0.084 nan 8.360 nan 0.000 0.422 193 F N 2.635 122.598 119.950 0.022 0.000 2.421 193 F HA 0.230 4.753 4.527 -0.006 0.000 0.358 193 F C 0.529 176.439 175.800 0.183 0.000 1.115 193 F CA -0.352 57.691 58.000 0.070 0.000 1.160 193 F CB 0.497 39.483 39.000 -0.024 0.000 1.123 193 F HN 0.175 nan 8.300 nan 0.000 0.508 194 I N 5.441 126.209 120.570 0.329 0.000 2.336 194 I HA 0.140 4.307 4.170 -0.005 0.000 0.292 194 I C -0.211 176.006 176.117 0.165 0.000 0.991 194 I CA -1.014 60.424 61.300 0.230 0.000 1.227 194 I CB 1.241 39.297 38.000 0.092 0.000 1.366 194 I HN 0.313 nan 8.210 nan 0.000 0.466 195 L N 8.701 129.948 121.223 0.039 0.000 2.530 195 L HA 0.069 4.406 4.340 -0.005 0.000 0.273 195 L C 0.858 177.566 176.870 -0.269 0.000 1.141 195 L CA 0.597 55.158 54.840 -0.465 0.000 0.905 195 L CB 0.504 42.253 42.059 -0.518 0.000 1.202 195 L HN 0.538 nan 8.230 nan 0.000 0.473 196 V N -0.094 119.652 119.914 -0.281 0.000 3.635 196 V HA 0.448 4.565 4.120 -0.005 0.000 0.266 196 V C -0.055 175.941 176.094 -0.164 0.000 1.316 196 V CA 0.085 62.292 62.300 -0.155 0.000 1.060 196 V CB 0.109 31.883 31.823 -0.081 0.000 0.820 196 V HN 0.709 nan 8.190 nan 0.000 0.447 197 D N 1.767 122.020 120.400 -0.245 0.000 2.602 197 D HA 0.346 4.983 4.640 -0.005 0.000 0.245 197 D C -0.980 175.166 176.300 -0.256 0.000 1.325 197 D CA -0.281 53.602 54.000 -0.194 0.000 0.952 197 D CB 2.090 42.809 40.800 -0.135 0.000 1.317 197 D HN 0.397 nan 8.370 nan 0.000 0.577 198 K N 0.847 121.131 120.400 -0.194 0.000 2.118 198 K HA 0.197 4.514 4.320 -0.005 0.000 0.267 198 K C 0.105 176.645 176.600 -0.101 0.000 0.991 198 K CA -0.696 55.488 56.287 -0.172 0.000 0.916 198 K CB 1.226 33.664 32.500 -0.104 0.000 1.041 198 K HN 0.240 nan 8.250 nan 0.000 0.455 199 D N 1.260 121.615 120.400 -0.074 0.000 2.740 199 D HA -0.154 4.482 4.640 -0.005 0.000 0.231 199 D C -0.785 175.489 176.300 -0.043 0.000 1.194 199 D CA 0.375 54.355 54.000 -0.033 0.000 0.673 199 D CB -0.636 40.160 40.800 -0.007 0.000 0.995 199 D HN 0.224 nan 8.370 nan 0.000 0.411 200 V N 2.164 122.043 119.914 -0.060 0.000 2.715 200 V HA 0.166 4.283 4.120 -0.005 0.000 0.299 200 V C 0.801 176.870 176.094 -0.041 0.000 1.054 200 V CA 0.302 62.568 62.300 -0.057 0.000 1.077 200 V CB 1.552 33.332 31.823 -0.071 0.000 0.972 200 V HN 0.106 nan 8.190 nan 0.000 0.484 201 K N 4.718 125.097 120.400 -0.035 0.000 2.397 201 K HA 0.507 4.824 4.320 -0.005 0.000 0.253 201 K C -0.498 176.089 176.600 -0.023 0.000 0.932 201 K CA -0.712 55.559 56.287 -0.026 0.000 0.795 201 K CB 2.623 35.112 32.500 -0.019 0.000 1.159 201 K HN 0.594 nan 8.250 nan 0.000 0.424 202 I N 1.700 122.259 120.570 -0.019 0.000 2.836 202 I HA -0.019 4.148 4.170 -0.005 0.000 0.285 202 I C 0.524 176.641 176.117 0.001 0.000 1.174 202 I CA 0.058 61.351 61.300 -0.011 0.000 1.405 202 I CB 0.602 38.600 38.000 -0.004 0.000 1.385 202 I HN 0.393 nan 8.210 nan 0.000 0.594 203 K N 4.675 125.080 120.400 0.008 0.000 2.336 203 K HA -0.028 4.288 4.320 -0.005 0.000 0.262 203 K C 0.809 177.422 176.600 0.021 0.000 0.992 203 K CA 0.187 56.481 56.287 0.013 0.000 0.927 203 K CB 0.542 33.050 32.500 0.014 0.000 0.956 203 K HN 0.489 nan 8.250 nan 0.000 0.495 204 K N 1.312 121.725 120.400 0.023 0.000 2.228 204 K HA -0.079 4.237 4.320 -0.005 0.000 0.202 204 K C -0.157 176.473 176.600 0.051 0.000 1.051 204 K CA 1.223 57.530 56.287 0.033 0.000 0.960 204 K CB 0.238 32.755 32.500 0.029 0.000 0.743 204 K HN 0.322 nan 8.250 nan 0.000 0.458 205 K N -0.604 119.824 120.400 0.046 0.000 2.589 205 K HA 0.247 4.564 4.320 -0.005 0.000 0.253 205 K C -0.757 175.852 176.600 0.014 0.000 0.974 205 K CA -0.588 55.739 56.287 0.066 0.000 0.835 205 K CB 1.655 34.207 32.500 0.086 0.000 1.272 205 K HN 0.098 nan 8.250 nan 0.000 0.444 206 G N 1.840 110.637 108.800 -0.006 0.000 2.702 206 G HA2 0.394 4.351 3.960 -0.005 0.000 0.254 206 G HA3 0.394 4.351 3.960 -0.005 0.000 0.254 206 G C -0.451 174.183 174.900 -0.444 0.000 1.380 206 G CA -0.533 44.494 45.100 -0.122 0.000 1.042 206 G HN 0.572 nan 8.290 nan 0.000 0.557 207 K N -0.861 119.206 120.400 -0.555 0.000 2.609 207 K HA 0.324 4.641 4.320 -0.005 0.000 0.195 207 K C -0.743 175.519 176.600 -0.563 0.000 1.144 207 K CA 0.061 55.779 56.287 -0.948 0.000 1.084 207 K CB 0.907 33.142 32.500 -0.443 0.000 0.877 207 K HN 0.256 nan 8.250 nan 0.000 0.540 208 I N 1.752 122.168 120.570 -0.256 0.000 2.534 208 I HA 0.291 4.458 4.170 -0.005 0.000 0.288 208 I C -0.857 175.393 176.117 0.222 0.000 1.077 208 I CA -1.334 59.967 61.300 0.000 0.000 1.051 208 I CB 1.362 39.357 38.000 -0.009 0.000 1.234 208 I HN 0.008 nan 8.210 nan 0.000 0.425 209 Y N 3.560 124.006 120.300 0.243 0.000 2.457 209 Y HA 0.803 5.350 4.550 -0.004 0.000 0.333 209 Y C -0.142 175.868 175.900 0.183 0.000 1.119 209 Y CA -1.306 56.934 58.100 0.233 0.000 1.143 209 Y CB 1.634 40.221 38.460 0.211 0.000 1.230 209 Y HN 0.426 nan 8.280 nan 0.000 0.469 210 S N 5.225 121.109 115.700 0.307 0.000 2.776 210 S HA 0.761 5.228 4.470 -0.005 0.000 0.284 210 S C -1.325 173.394 174.600 0.199 0.000 1.160 210 S CA -0.572 57.802 58.200 0.290 0.000 1.051 210 S CB -0.152 63.300 63.200 0.419 0.000 1.037 210 S HN 1.143 nan 8.310 nan 0.000 0.485 211 L N 1.945 123.151 121.223 -0.028 0.000 2.933 211 L HA 0.720 5.057 4.340 -0.005 0.000 0.271 211 L C -1.368 174.922 176.870 -0.967 0.000 1.071 211 L CA -1.230 53.307 54.840 -0.506 0.000 0.938 211 L CB 1.308 43.173 42.059 -0.323 0.000 1.534 211 L HN 0.504 nan 8.230 nan 0.000 0.396 212 N N 0.887 118.997 118.700 -0.983 0.000 2.482 212 N HA 0.181 4.918 4.740 -0.005 0.000 0.242 212 N C 0.216 175.597 175.510 -0.215 0.000 1.100 212 N CA 0.058 52.697 53.050 -0.683 0.000 0.946 212 N CB 0.559 38.675 38.487 -0.617 0.000 1.227 212 N HN 0.728 nan 8.380 nan 0.000 0.508 213 E N 1.403 121.558 120.200 -0.076 0.000 2.482 213 E HA -0.027 4.320 4.350 -0.005 0.000 0.196 213 E C 1.362 177.885 176.600 -0.129 0.000 1.047 213 E CA 0.220 56.665 56.400 0.075 0.000 0.869 213 E CB 0.220 30.005 29.700 0.142 0.000 0.836 213 E HN 0.707 nan 8.360 nan 0.000 0.520 214 G N 0.467 109.140 108.800 -0.212 0.000 2.509 214 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.218 214 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.218 214 G C 0.671 175.512 174.900 -0.098 0.000 1.124 214 G CA 0.323 45.306 45.100 -0.194 0.000 0.776 214 G HN 0.201 nan 8.290 nan 0.000 0.547 215 Y N 0.567 120.714 120.300 -0.254 0.000 2.746 215 Y HA 0.561 5.108 4.550 -0.004 0.000 0.312 215 Y C 2.021 177.488 175.900 -0.722 0.000 1.117 215 Y CA -1.277 56.626 58.100 -0.328 0.000 1.324 215 Y CB -0.409 37.934 38.460 -0.195 0.000 1.173 215 Y HN 0.191 nan 8.280 nan 0.000 0.529 216 A N 0.274 122.650 122.820 -0.740 0.000 1.933 216 A HA -0.220 4.096 4.320 -0.005 0.000 0.218 216 A C 2.384 179.601 177.584 -0.611 0.000 1.175 216 A CA 1.567 52.874 52.037 -1.216 0.000 0.628 216 A CB -0.295 18.368 19.000 -0.562 0.000 0.814 216 A HN 0.396 nan 8.150 nan 0.000 0.444 217 K N -0.736 119.484 120.400 -0.300 0.000 2.218 217 K HA -0.189 4.128 4.320 -0.005 0.000 0.205 217 K C 0.443 176.975 176.600 -0.113 0.000 1.046 217 K CA 1.644 57.842 56.287 -0.148 0.000 0.933 217 K CB -0.062 32.381 32.500 -0.096 0.000 0.728 217 K HN 0.414 nan 8.250 nan 0.000 0.454 218 D N -0.681 119.627 120.400 -0.153 0.000 2.369 218 D HA 0.017 4.654 4.640 -0.005 0.000 0.211 218 D C -0.153 176.200 176.300 0.088 0.000 1.077 218 D CA -0.027 53.945 54.000 -0.047 0.000 0.842 218 D CB 0.192 40.950 40.800 -0.071 0.000 0.947 218 D HN -0.042 nan 8.370 nan 0.000 0.509 219 F N 2.176 122.126 119.950 0.001 0.000 2.628 219 F HA -0.040 4.483 4.527 -0.006 0.000 0.362 219 F C 1.477 177.272 175.800 -0.008 0.000 1.148 219 F CA -0.708 57.288 58.000 -0.006 0.000 1.352 219 F CB 0.082 39.078 39.000 -0.007 0.000 1.081 219 F HN -0.141 nan 8.300 nan 0.000 0.605 220 D N 4.130 124.644 120.400 0.190 0.000 2.443 220 D HA -0.001 4.635 4.640 -0.005 0.000 0.239 220 D C -1.703 174.605 176.300 0.014 0.000 1.136 220 D CA -1.145 52.905 54.000 0.083 0.000 0.879 220 D CB 1.500 42.353 40.800 0.087 0.000 1.195 220 D HN 0.134 nan 8.370 nan 0.000 0.443 221 P HA -0.150 nan 4.420 nan 0.000 0.216 221 P C 0.865 177.833 177.300 -0.552 0.000 1.150 221 P CA 1.738 64.716 63.100 -0.204 0.000 0.843 221 P CB 0.112 31.737 31.700 -0.124 0.000 0.787 222 A N -0.787 121.706 122.820 -0.546 0.000 1.902 222 A HA -0.150 4.167 4.320 -0.005 0.000 0.217 222 A C 2.350 179.840 177.584 -0.157 0.000 1.181 222 A CA 1.765 53.503 52.037 -0.498 0.000 0.623 222 A CB -1.625 17.227 19.000 -0.246 0.000 0.818 222 A HN 0.041 nan 8.150 nan 0.000 0.443 223 V N -0.247 119.653 119.914 -0.023 0.000 2.358 223 V HA -0.218 3.899 4.120 -0.005 0.000 0.246 223 V C 2.751 178.753 176.094 -0.155 0.000 1.047 223 V CA 2.436 64.711 62.300 -0.042 0.000 1.035 223 V CB -1.230 30.426 31.823 -0.279 0.000 0.658 223 V HN 0.613 nan 8.190 nan 0.000 0.452 224 T N -0.623 113.886 114.554 -0.076 0.000 2.665 224 T HA -0.277 4.070 4.350 -0.005 0.000 0.268 224 T C 1.881 176.587 174.700 0.011 0.000 1.035 224 T CA 1.984 64.122 62.100 0.063 0.000 1.151 224 T CB -0.236 68.708 68.868 0.127 0.000 0.862 224 T HN 0.562 nan 8.240 nan 0.000 0.438 225 E N -0.472 119.709 120.200 -0.032 0.000 2.047 225 E HA -0.143 4.204 4.350 -0.005 0.000 0.191 225 E C 2.069 178.675 176.600 0.011 0.000 0.987 225 E CA 0.925 57.328 56.400 0.005 0.000 0.799 225 E CB -0.183 29.543 29.700 0.044 0.000 0.752 225 E HN 0.606 nan 8.360 nan 0.000 0.449 226 Y N 1.363 121.612 120.300 -0.085 0.000 2.097 226 Y HA -0.254 4.292 4.550 -0.006 0.000 0.282 226 Y C 2.057 177.865 175.900 -0.153 0.000 1.152 226 Y CA 1.547 59.603 58.100 -0.073 0.000 1.136 226 Y CB -0.233 38.265 38.460 0.064 0.000 0.975 226 Y HN 0.052 nan 8.280 nan 0.000 0.498 227 I N 0.670 121.097 120.570 -0.238 0.000 2.208 227 I HA -0.305 3.862 4.170 -0.005 0.000 0.245 227 I C 2.478 178.374 176.117 -0.368 0.000 1.097 227 I CA 1.472 62.491 61.300 -0.468 0.000 1.363 227 I CB -1.521 36.287 38.000 -0.320 0.000 1.051 227 I HN 0.406 nan 8.210 nan 0.000 0.413 228 Q N 1.075 120.789 119.800 -0.142 0.000 2.135 228 Q HA -0.200 4.137 4.340 -0.005 0.000 0.204 228 Q C 2.367 178.351 176.000 -0.025 0.000 0.981 228 Q CA 1.531 57.338 55.803 0.007 0.000 0.856 228 Q CB -0.070 28.700 28.738 0.053 0.000 0.902 228 Q HN 0.483 nan 8.270 nan 0.000 0.425 229 R N -0.181 120.220 120.500 -0.164 0.000 2.115 229 R HA -0.058 4.278 4.340 -0.005 0.000 0.230 229 R C 2.161 178.267 176.300 -0.323 0.000 1.111 229 R CA 0.818 56.804 56.100 -0.190 0.000 0.976 229 R CB 0.086 30.275 30.300 -0.186 0.000 0.870 229 R HN 0.057 nan 8.270 nan 0.000 0.445 230 K N 0.607 120.678 120.400 -0.549 0.000 2.228 230 K HA -0.060 4.257 4.320 -0.005 0.000 0.202 230 K C 1.664 178.052 176.600 -0.352 0.000 1.051 230 K CA 1.052 56.964 56.287 -0.625 0.000 0.960 230 K CB 0.130 32.088 32.500 -0.903 0.000 0.743 230 K HN 0.181 nan 8.250 nan 0.000 0.458 231 K N -0.468 119.739 120.400 -0.322 0.000 2.166 231 K HA 0.077 4.393 4.320 -0.005 0.000 0.201 231 K C 0.037 176.268 176.600 -0.616 0.000 1.052 231 K CA 0.610 56.647 56.287 -0.417 0.000 0.969 231 K CB 0.281 32.496 32.500 -0.475 0.000 0.761 231 K HN -0.043 nan 8.250 nan 0.000 0.459 232 F N 1.604 121.505 119.950 -0.083 0.000 2.686 232 F HA 0.297 4.822 4.527 -0.004 0.000 0.365 232 F C -2.554 173.204 175.800 -0.070 0.000 1.196 232 F CA -2.719 55.248 58.000 -0.054 0.000 1.198 232 F CB 1.039 40.014 39.000 -0.041 0.000 1.454 232 F HN -0.222 nan 8.300 nan 0.000 0.539 233 P HA 0.154 nan 4.420 nan 0.000 0.276 233 P C -1.891 175.428 177.300 0.032 0.000 1.230 233 P CA -1.362 61.739 63.100 0.003 0.000 0.776 233 P CB 0.792 32.478 31.700 -0.022 0.000 0.888 234 P HA -0.181 nan 4.420 nan 0.000 0.215 234 P C 0.897 178.206 177.300 0.015 0.000 1.157 234 P CA 1.529 64.638 63.100 0.015 0.000 0.863 234 P CB -0.144 31.559 31.700 0.004 0.000 0.787 235 D N -0.646 119.761 120.400 0.011 0.000 2.384 235 D HA -0.190 4.447 4.640 -0.005 0.000 0.222 235 D C 0.440 176.752 176.300 0.020 0.000 0.976 235 D CA 0.594 54.603 54.000 0.015 0.000 0.915 235 D CB -1.591 39.219 40.800 0.016 0.000 0.896 235 D HN 0.179 nan 8.370 nan 0.000 0.523 236 N N -0.836 117.878 118.700 0.024 0.000 2.800 236 N HA -0.212 4.525 4.740 -0.005 0.000 0.250 236 N C -0.343 175.184 175.510 0.029 0.000 1.078 236 N CA 0.697 53.764 53.050 0.030 0.000 0.804 236 N CB -0.997 37.507 38.487 0.029 0.000 1.135 236 N HN 0.441 nan 8.380 nan 0.000 0.565 237 S N -0.563 115.155 115.700 0.030 0.000 2.641 237 S HA 0.476 4.943 4.470 -0.005 0.000 0.251 237 S C 0.846 175.471 174.600 0.041 0.000 1.332 237 S CA -0.293 57.931 58.200 0.039 0.000 0.968 237 S CB 0.602 63.835 63.200 0.055 0.000 0.987 237 S HN 0.421 nan 8.310 nan 0.000 0.587 238 A N 1.892 124.743 122.820 0.051 0.000 2.425 238 A HA 0.522 4.839 4.320 -0.005 0.000 0.249 238 A C -1.776 175.857 177.584 0.083 0.000 1.084 238 A CA -1.322 50.745 52.037 0.050 0.000 0.781 238 A CB -0.899 18.126 19.000 0.042 0.000 1.019 238 A HN 0.699 nan 8.150 nan 0.000 0.490 239 P HA 0.132 nan 4.420 nan 0.000 0.272 239 P C -0.725 176.707 177.300 0.221 0.000 1.223 239 P CA -0.003 63.136 63.100 0.066 0.000 0.784 239 P CB 0.264 31.937 31.700 -0.044 0.000 0.923 240 Y N 0.139 120.460 120.300 0.035 0.000 2.385 240 Y HA 0.360 4.908 4.550 -0.003 0.000 0.346 240 Y C 1.716 177.659 175.900 0.072 0.000 1.270 240 Y CA 0.099 58.253 58.100 0.090 0.000 1.472 240 Y CB -0.236 38.352 38.460 0.213 0.000 1.354 240 Y HN 0.444 nan 8.280 nan 0.000 0.611 241 G N -0.142 108.720 108.800 0.103 0.000 2.477 241 G HA2 0.576 4.532 3.960 -0.005 0.000 0.304 241 G HA3 0.576 4.532 3.960 -0.005 0.000 0.304 241 G C -1.324 173.439 174.900 -0.229 0.000 1.175 241 G CA -0.451 44.632 45.100 -0.030 0.000 0.907 241 G HN 0.774 nan 8.290 nan 0.000 0.509 242 A N 1.233 123.877 122.820 -0.293 0.000 2.318 242 A HA 0.849 5.165 4.320 -0.005 0.000 0.324 242 A C -0.153 177.308 177.584 -0.205 0.000 1.170 242 A CA -0.743 50.992 52.037 -0.504 0.000 0.810 242 A CB 1.086 19.805 19.000 -0.468 0.000 1.198 242 A HN 0.520 nan 8.150 nan 0.000 0.484 243 R N 1.235 121.648 120.500 -0.145 0.000 2.533 243 R HA 0.379 4.715 4.340 -0.005 0.000 0.288 243 R C -2.248 174.137 176.300 0.142 0.000 1.039 243 R CA -0.437 55.668 56.100 0.008 0.000 0.909 243 R CB 1.567 31.881 30.300 0.024 0.000 1.195 243 R HN 0.757 nan 8.270 nan 0.000 0.438 244 Y N 2.401 122.704 120.300 0.005 0.000 2.359 244 Y HA 0.167 4.713 4.550 -0.006 0.000 0.336 244 Y C 0.525 176.454 175.900 0.047 0.000 1.098 244 Y CA -0.544 57.591 58.100 0.059 0.000 1.272 244 Y CB 1.005 39.508 38.460 0.071 0.000 1.112 244 Y HN 0.342 nan 8.280 nan 0.000 0.481 245 V N 3.716 123.474 119.914 -0.261 0.000 2.358 245 V HA -0.026 4.090 4.120 -0.005 0.000 0.246 245 V C 1.774 177.639 176.094 -0.382 0.000 1.047 245 V CA 2.331 64.487 62.300 -0.241 0.000 1.035 245 V CB -0.883 30.832 31.823 -0.180 0.000 0.658 245 V HN 1.223 nan 8.190 nan 0.000 0.452 246 G N -0.563 107.769 108.800 -0.781 0.000 2.179 246 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.220 246 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.220 246 G C 0.330 175.069 174.900 -0.268 0.000 0.990 246 G CA 0.225 44.957 45.100 -0.613 0.000 0.646 246 G HN 0.590 nan 8.290 nan 0.000 0.517 247 S N -0.059 115.484 115.700 -0.262 0.000 2.498 247 S HA 0.644 5.111 4.470 -0.005 0.000 0.317 247 S C 1.296 175.761 174.600 -0.226 0.000 1.090 247 S CA 0.325 58.425 58.200 -0.165 0.000 1.089 247 S CB 1.148 64.273 63.200 -0.125 0.000 0.997 247 S HN 0.428 nan 8.310 nan 0.000 0.470 248 M N 5.250 124.729 119.600 -0.202 0.000 2.065 248 M HA -0.104 4.373 4.480 -0.005 0.000 0.259 248 M C 1.409 177.448 176.300 -0.436 0.000 1.071 248 M CA 2.319 57.417 55.300 -0.337 0.000 1.109 248 M CB -0.510 31.955 32.600 -0.226 0.000 1.313 248 M HN 0.618 nan 8.290 nan 0.000 0.408 249 V N 1.221 120.925 119.914 -0.351 0.000 2.278 249 V HA -0.349 3.768 4.120 -0.005 0.000 0.251 249 V C 2.712 178.558 176.094 -0.413 0.000 1.062 249 V CA 2.284 64.304 62.300 -0.466 0.000 1.038 249 V CB -1.873 29.747 31.823 -0.339 0.000 0.646 249 V HN 0.716 nan 8.190 nan 0.000 0.447 250 A N -0.306 122.350 122.820 -0.273 0.000 1.873 250 A HA -0.230 4.086 4.320 -0.005 0.000 0.215 250 A C 2.046 179.507 177.584 -0.205 0.000 1.186 250 A CA 1.895 53.818 52.037 -0.189 0.000 0.616 250 A CB -0.629 18.287 19.000 -0.141 0.000 0.823 250 A HN 0.569 nan 8.150 nan 0.000 0.442 251 D N -0.247 119.979 120.400 -0.290 0.000 2.117 251 D HA -0.102 4.535 4.640 -0.005 0.000 0.197 251 D C 2.042 178.118 176.300 -0.373 0.000 0.987 251 D CA 1.509 55.329 54.000 -0.300 0.000 0.829 251 D CB -0.302 40.278 40.800 -0.367 0.000 0.961 251 D HN 0.234 nan 8.370 nan 0.000 0.460 252 V N 0.442 120.044 119.914 -0.521 0.000 2.453 252 V HA -0.195 3.922 4.120 -0.005 0.000 0.247 252 V C 2.263 178.209 176.094 -0.246 0.000 1.048 252 V CA 1.399 63.441 62.300 -0.429 0.000 1.049 252 V CB -0.449 31.082 31.823 -0.487 0.000 0.672 252 V HN 0.202 nan 8.190 nan 0.000 0.457 253 H N 0.522 119.382 119.070 -0.349 0.000 2.357 253 H HA -0.104 4.448 4.556 -0.007 0.000 0.301 253 H C 2.469 177.704 175.328 -0.154 0.000 1.082 253 H CA 2.020 57.974 56.048 -0.156 0.000 1.342 253 H CB -0.058 29.648 29.762 -0.094 0.000 1.389 253 H HN 0.184 nan 8.280 nan 0.000 0.511 254 R N -0.296 120.079 120.500 -0.208 0.000 2.083 254 R HA -0.155 4.182 4.340 -0.005 0.000 0.237 254 R C 1.856 178.018 176.300 -0.229 0.000 1.137 254 R CA 2.070 57.998 56.100 -0.286 0.000 0.951 254 R CB -0.502 29.705 30.300 -0.155 0.000 0.851 254 R HN 0.388 nan 8.270 nan 0.000 0.434 255 T N 2.096 116.576 114.554 -0.123 0.000 2.607 255 T HA -0.210 4.137 4.350 -0.005 0.000 0.267 255 T C 1.749 176.407 174.700 -0.070 0.000 1.049 255 T CA 1.578 63.654 62.100 -0.039 0.000 1.162 255 T CB -0.401 68.475 68.868 0.013 0.000 0.863 255 T HN 0.215 nan 8.240 nan 0.000 0.424 256 L N 1.148 122.297 121.223 -0.123 0.000 2.043 256 L HA -0.097 4.239 4.340 -0.005 0.000 0.212 256 L C 2.359 179.120 176.870 -0.182 0.000 1.075 256 L CA 1.620 56.383 54.840 -0.128 0.000 0.752 256 L CB -0.654 41.339 42.059 -0.110 0.000 0.891 256 L HN 0.116 nan 8.230 nan 0.000 0.432 257 V N -1.592 118.125 119.914 -0.328 0.000 2.302 257 V HA -0.211 3.906 4.120 -0.005 0.000 0.243 257 V C 1.928 177.983 176.094 -0.064 0.000 1.036 257 V CA 1.456 63.566 62.300 -0.317 0.000 1.020 257 V CB -0.689 30.769 31.823 -0.608 0.000 0.657 257 V HN 0.399 nan 8.190 nan 0.000 0.453 258 Y N 0.442 120.682 120.300 -0.101 0.000 2.449 258 Y HA 0.545 5.092 4.550 -0.004 0.000 0.254 258 Y C 1.367 177.227 175.900 -0.065 0.000 1.140 258 Y CA -0.197 57.859 58.100 -0.074 0.000 1.272 258 Y CB -0.411 38.008 38.460 -0.068 0.000 1.114 258 Y HN 0.342 nan 8.280 nan 0.000 0.525 259 G N -0.279 108.571 108.800 0.083 0.000 2.787 259 G HA2 0.320 4.277 3.960 -0.005 0.000 0.685 259 G HA3 0.320 4.277 3.960 -0.005 0.000 0.685 259 G C 0.223 175.155 174.900 0.054 0.000 1.437 259 G CA -0.230 44.898 45.100 0.048 0.000 0.872 259 G HN 1.094 nan 8.290 nan 0.000 0.566 260 G N -0.701 108.141 108.800 0.070 0.000 2.250 260 G HA2 0.472 4.428 3.960 -0.005 0.000 0.196 260 G HA3 0.472 4.428 3.960 -0.005 0.000 0.196 260 G C -0.649 174.360 174.900 0.181 0.000 1.308 260 G CA 0.146 45.317 45.100 0.118 0.000 1.207 260 G HN 2.261 nan 8.290 nan 0.000 0.505 261 I N -0.349 120.363 120.570 0.236 0.000 2.752 261 I HA 0.731 4.898 4.170 -0.005 0.000 0.295 261 I C -1.715 174.564 176.117 0.270 0.000 1.219 261 I CA -1.184 60.252 61.300 0.227 0.000 1.030 261 I CB 1.932 40.072 38.000 0.233 0.000 1.259 261 I HN 0.806 nan 8.210 nan 0.000 0.423 262 F N 8.096 128.082 119.950 0.061 0.000 2.507 262 F HA 0.789 5.312 4.527 -0.006 0.000 0.325 262 F C -2.002 173.802 175.800 0.006 0.000 1.116 262 F CA -0.671 57.372 58.000 0.072 0.000 0.930 262 F CB 1.448 40.490 39.000 0.069 0.000 1.146 262 F HN 0.191 nan 8.300 nan 0.000 0.447 263 L N 7.055 127.766 121.223 -0.855 0.000 2.409 263 L HA 0.379 4.716 4.340 -0.005 0.000 0.272 263 L C -1.584 174.777 176.870 -0.848 0.000 0.980 263 L CA -0.633 53.739 54.840 -0.780 0.000 0.826 263 L CB 1.817 43.550 42.059 -0.544 0.000 1.268 263 L HN 0.631 nan 8.230 nan 0.000 0.407 264 Y N 4.793 124.669 120.300 -0.708 0.000 2.662 264 Y HA 0.477 5.024 4.550 -0.006 0.000 0.358 264 Y C -2.468 173.307 175.900 -0.207 0.000 1.041 264 Y CA -1.948 55.943 58.100 -0.347 0.000 1.184 264 Y CB 0.992 39.358 38.460 -0.157 0.000 1.114 264 Y HN 0.398 nan 8.280 nan 0.000 0.650 265 P HA 0.378 nan 4.420 nan 0.000 0.279 265 P C -0.490 176.795 177.300 -0.024 0.000 1.276 265 P CA -0.369 62.650 63.100 -0.135 0.000 0.801 265 P CB 1.298 32.877 31.700 -0.202 0.000 1.127 266 A N 1.465 124.299 122.820 0.023 0.000 2.346 266 A HA 0.490 4.807 4.320 -0.005 0.000 0.252 266 A C 0.346 177.971 177.584 0.069 0.000 1.089 266 A CA 0.028 52.102 52.037 0.062 0.000 0.797 266 A CB -0.633 18.414 19.000 0.079 0.000 1.047 266 A HN 0.829 nan 8.150 nan 0.000 0.494 267 N N -1.092 117.651 118.700 0.070 0.000 3.204 267 N HA 0.361 5.098 4.740 -0.005 0.000 0.285 267 N C -0.152 175.390 175.510 0.053 0.000 1.536 267 N CA -0.803 52.290 53.050 0.071 0.000 0.832 267 N CB 0.427 38.961 38.487 0.079 0.000 1.645 267 N HN 0.262 nan 8.380 nan 0.000 0.586 268 K N 0.234 120.659 120.400 0.043 0.000 2.032 268 K HA -0.067 4.250 4.320 -0.005 0.000 0.209 268 K C 1.528 178.140 176.600 0.021 0.000 1.048 268 K CA 1.545 57.849 56.287 0.029 0.000 0.927 268 K CB -0.165 32.347 32.500 0.020 0.000 0.712 268 K HN 0.586 nan 8.250 nan 0.000 0.441 269 K N -0.244 120.163 120.400 0.012 0.000 2.148 269 K HA 0.001 4.317 4.320 -0.005 0.000 0.204 269 K C -0.245 176.364 176.600 0.016 0.000 1.050 269 K CA 1.119 57.407 56.287 0.002 0.000 0.942 269 K CB 0.206 32.692 32.500 -0.023 0.000 0.724 269 K HN -0.057 nan 8.250 nan 0.000 0.446 270 S N 1.259 116.978 115.700 0.031 0.000 2.279 270 S HA 0.210 4.677 4.470 -0.005 0.000 0.176 270 S C -2.319 172.316 174.600 0.058 0.000 1.554 270 S CA -1.055 57.174 58.200 0.049 0.000 1.242 270 S CB 1.781 65.023 63.200 0.070 0.000 1.163 270 S HN 0.202 nan 8.310 nan 0.000 0.449 271 P HA 0.070 nan 4.420 nan 0.000 0.236 271 P C 0.078 177.412 177.300 0.057 0.000 1.177 271 P CA 0.616 63.748 63.100 0.054 0.000 0.773 271 P CB -0.032 31.695 31.700 0.045 0.000 0.878 272 N N -0.412 118.321 118.700 0.055 0.000 2.275 272 N HA 0.311 5.048 4.740 -0.005 0.000 0.236 272 N C 0.785 176.333 175.510 0.064 0.000 1.154 272 N CA 0.298 53.378 53.050 0.050 0.000 0.866 272 N CB 0.603 39.112 38.487 0.037 0.000 1.093 272 N HN 0.050 nan 8.380 nan 0.000 0.515 273 G N 1.253 110.107 108.800 0.090 0.000 2.645 273 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.246 273 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.246 273 G C 0.176 175.183 174.900 0.178 0.000 1.322 273 G CA -0.035 45.156 45.100 0.152 0.000 0.898 273 G HN 0.255 nan 8.290 nan 0.000 0.573 274 K N -1.351 119.204 120.400 0.259 0.000 2.511 274 K HA 0.309 4.625 4.320 -0.005 0.000 0.206 274 K C 1.127 177.728 176.600 0.001 0.000 1.333 274 K CA -0.203 56.194 56.287 0.183 0.000 0.957 274 K CB 0.189 32.920 32.500 0.386 0.000 1.172 274 K HN 0.437 nan 8.250 nan 0.000 0.547 275 L N 3.082 124.234 121.223 -0.118 0.000 2.452 275 L HA 0.209 4.546 4.340 -0.005 0.000 0.267 275 L C 0.281 177.088 176.870 -0.105 0.000 1.188 275 L CA -0.479 54.260 54.840 -0.169 0.000 0.821 275 L CB 0.410 42.335 42.059 -0.223 0.000 1.102 275 L HN -0.002 nan 8.230 nan 0.000 0.470 276 R N 1.998 122.409 120.500 -0.149 0.000 2.308 276 R HA 0.112 4.449 4.340 -0.005 0.000 0.305 276 R C 0.729 176.825 176.300 -0.341 0.000 1.053 276 R CA -0.549 55.381 56.100 -0.284 0.000 0.957 276 R CB 0.957 30.936 30.300 -0.535 0.000 1.022 276 R HN 0.506 nan 8.270 nan 0.000 0.461 277 L N 4.027 125.091 121.223 -0.264 0.000 1.994 277 L HA -0.127 4.210 4.340 -0.005 0.000 0.208 277 L C 1.826 178.583 176.870 -0.189 0.000 1.071 277 L CA 1.837 56.576 54.840 -0.168 0.000 0.745 277 L CB -0.333 41.665 42.059 -0.103 0.000 0.892 277 L HN 0.595 nan 8.230 nan 0.000 0.431 278 L N -1.079 119.967 121.223 -0.295 0.000 2.093 278 L HA -0.158 4.179 4.340 -0.005 0.000 0.208 278 L C 1.822 178.670 176.870 -0.037 0.000 1.085 278 L CA 1.563 56.324 54.840 -0.132 0.000 0.755 278 L CB -0.741 41.274 42.059 -0.074 0.000 0.904 278 L HN 0.551 nan 8.230 nan 0.000 0.435 279 Y N -3.248 117.081 120.300 0.049 0.000 2.588 279 Y HA 0.397 4.943 4.550 -0.006 0.000 0.247 279 Y C 1.431 177.354 175.900 0.038 0.000 1.157 279 Y CA -0.639 57.493 58.100 0.054 0.000 1.215 279 Y CB -0.222 38.259 38.460 0.035 0.000 1.245 279 Y HN 0.015 nan 8.280 nan 0.000 0.534 280 E N -0.348 119.835 120.200 -0.028 0.000 3.100 280 E HA 0.066 4.413 4.350 -0.005 0.000 0.191 280 E C 1.398 177.988 176.600 -0.018 0.000 1.097 280 E CA 0.712 57.113 56.400 0.003 0.000 1.339 280 E CB -0.285 29.404 29.700 -0.019 0.000 1.330 280 E HN 0.287 nan 8.360 nan 0.000 0.511 281 C N 1.610 120.885 119.300 -0.042 0.000 2.442 281 C HA -0.094 4.363 4.460 -0.005 0.000 0.279 281 C C 2.488 177.491 174.990 0.021 0.000 1.237 281 C CA 1.144 60.161 59.018 -0.003 0.000 1.722 281 C CB -1.261 26.469 27.740 -0.016 0.000 2.056 281 C HN 0.476 nan 8.230 nan 0.000 0.469 282 N N 0.745 119.458 118.700 0.021 0.000 2.069 282 N HA -0.131 4.606 4.740 -0.005 0.000 0.191 282 N C -1.060 174.487 175.510 0.062 0.000 1.031 282 N CA 1.465 54.551 53.050 0.060 0.000 0.852 282 N CB -0.680 37.863 38.487 0.093 0.000 1.018 282 N HN 0.421 nan 8.380 nan 0.000 0.423 283 P HA -0.085 nan 4.420 nan 0.000 0.218 283 P C 1.093 178.423 177.300 0.050 0.000 1.149 283 P CA 1.068 64.160 63.100 -0.013 0.000 0.817 283 P CB 0.148 31.808 31.700 -0.066 0.000 0.785 284 M N -1.497 118.130 119.600 0.046 0.000 2.394 284 M HA 0.037 4.514 4.480 -0.005 0.000 0.264 284 M C 1.947 178.293 176.300 0.076 0.000 1.073 284 M CA 1.059 56.392 55.300 0.054 0.000 1.111 284 M CB -1.633 30.961 32.600 -0.009 0.000 1.401 284 M HN -0.107 nan 8.290 nan 0.000 0.448 285 A N -0.936 121.934 122.820 0.084 0.000 1.897 285 A HA -0.180 4.137 4.320 -0.005 0.000 0.215 285 A C 2.128 179.772 177.584 0.100 0.000 1.181 285 A CA 1.003 53.090 52.037 0.083 0.000 0.620 285 A CB -0.933 18.114 19.000 0.078 0.000 0.821 285 A HN 0.452 nan 8.150 nan 0.000 0.443 286 Y N 0.590 120.887 120.300 -0.004 0.000 2.163 286 Y HA -0.178 4.369 4.550 -0.006 0.000 0.288 286 Y C 2.381 178.272 175.900 -0.014 0.000 1.136 286 Y CA 2.011 60.102 58.100 -0.014 0.000 1.147 286 Y CB -0.260 38.175 38.460 -0.042 0.000 0.987 286 Y HN 0.068 nan 8.280 nan 0.000 0.509 287 V N 0.277 120.291 119.914 0.166 0.000 2.282 287 V HA -0.407 3.709 4.120 -0.005 0.000 0.249 287 V C 2.447 178.544 176.094 0.005 0.000 1.057 287 V CA 2.135 64.479 62.300 0.073 0.000 1.032 287 V CB -0.699 31.201 31.823 0.128 0.000 0.645 287 V HN 0.458 nan 8.190 nan 0.000 0.447 288 M N -0.626 118.990 119.600 0.027 0.000 2.108 288 M HA -0.204 4.273 4.480 -0.005 0.000 0.261 288 M C 2.186 178.465 176.300 -0.035 0.000 1.066 288 M CA 1.765 57.069 55.300 0.007 0.000 1.107 288 M CB -1.167 31.448 32.600 0.026 0.000 1.356 288 M HN 0.466 nan 8.290 nan 0.000 0.406 289 E N -0.437 119.720 120.200 -0.072 0.000 2.107 289 E HA -0.140 4.206 4.350 -0.005 0.000 0.191 289 E C 1.868 178.378 176.600 -0.150 0.000 0.982 289 E CA 0.632 56.969 56.400 -0.105 0.000 0.809 289 E CB 0.109 29.741 29.700 -0.114 0.000 0.756 289 E HN 0.298 nan 8.360 nan 0.000 0.459 290 K N 0.068 120.325 120.400 -0.237 0.000 2.442 290 K HA -0.034 4.283 4.320 -0.005 0.000 0.198 290 K C 1.342 177.877 176.600 -0.108 0.000 1.042 290 K CA 0.577 56.734 56.287 -0.217 0.000 0.958 290 K CB 0.194 32.514 32.500 -0.300 0.000 0.766 290 K HN 0.032 nan 8.250 nan 0.000 0.474 291 A N -0.070 122.702 122.820 -0.080 0.000 2.387 291 A HA 0.383 4.700 4.320 -0.005 0.000 0.234 291 A C 1.032 178.595 177.584 -0.035 0.000 1.253 291 A CA 0.502 52.510 52.037 -0.047 0.000 0.894 291 A CB 0.051 19.031 19.000 -0.033 0.000 0.963 291 A HN 0.264 nan 8.150 nan 0.000 0.508 292 G N -1.323 107.453 108.800 -0.040 0.000 2.182 292 G HA2 0.048 4.004 3.960 -0.005 0.000 0.248 292 G HA3 0.048 4.004 3.960 -0.005 0.000 0.248 292 G C 0.577 175.470 174.900 -0.013 0.000 1.042 292 G CA 0.437 45.522 45.100 -0.026 0.000 0.775 292 G HN 1.363 nan 8.290 nan 0.000 0.501 293 G N -1.517 107.274 108.800 -0.014 0.000 3.075 293 G HA2 0.823 4.780 3.960 -0.005 0.000 0.253 293 G HA3 0.823 4.780 3.960 -0.005 0.000 0.253 293 G C -0.439 174.463 174.900 0.003 0.000 1.353 293 G CA -0.956 44.146 45.100 0.002 0.000 1.051 293 G HN 0.404 nan 8.290 nan 0.000 0.553 294 M N -0.083 119.525 119.600 0.013 0.000 2.446 294 M HA 0.605 5.082 4.480 -0.005 0.000 0.294 294 M C -1.005 175.303 176.300 0.012 0.000 1.158 294 M CA -0.721 54.586 55.300 0.011 0.000 0.899 294 M CB 2.701 35.310 32.600 0.015 0.000 1.687 294 M HN 0.665 nan 8.290 nan 0.000 0.455 295 A N 1.823 124.648 122.820 0.008 0.000 2.359 295 A HA 0.845 5.161 4.320 -0.005 0.000 0.303 295 A C -0.868 176.711 177.584 -0.009 0.000 1.066 295 A CA -0.571 51.470 52.037 0.007 0.000 0.730 295 A CB 1.875 20.891 19.000 0.026 0.000 1.211 295 A HN 0.719 nan 8.150 nan 0.000 0.439 296 T N -0.219 114.313 114.554 -0.038 0.000 2.883 296 T HA 0.560 4.906 4.350 -0.005 0.000 0.301 296 T C 0.934 175.581 174.700 -0.089 0.000 1.158 296 T CA 0.484 62.552 62.100 -0.053 0.000 1.007 296 T CB 1.554 70.390 68.868 -0.054 0.000 1.186 296 T HN 1.239 nan 8.240 nan 0.000 0.499 297 T N -0.580 113.921 114.554 -0.089 0.000 3.022 297 T HA 0.479 4.826 4.350 -0.005 0.000 0.250 297 T C 1.555 176.136 174.700 -0.200 0.000 1.060 297 T CA 1.194 63.231 62.100 -0.104 0.000 1.013 297 T CB 0.036 68.873 68.868 -0.051 0.000 0.982 297 T HN 1.507 nan 8.240 nan 0.000 0.508 298 G N 1.989 110.621 108.800 -0.279 0.000 2.604 298 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.205 298 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.205 298 G C 1.020 175.736 174.900 -0.307 0.000 1.186 298 G CA 0.194 44.883 45.100 -0.685 0.000 0.753 298 G HN 0.476 nan 8.290 nan 0.000 0.526 299 K N 1.412 121.760 120.400 -0.086 0.000 2.211 299 K HA 0.250 4.567 4.320 -0.005 0.000 0.201 299 K C 0.906 177.519 176.600 0.022 0.000 1.052 299 K CA 1.360 57.677 56.287 0.050 0.000 0.973 299 K CB 0.200 32.748 32.500 0.081 0.000 0.766 299 K HN 0.764 nan 8.250 nan 0.000 0.466 300 E N -0.309 119.887 120.200 -0.008 0.000 2.454 300 E HA 0.529 4.876 4.350 -0.005 0.000 0.279 300 E C -1.509 175.087 176.600 -0.007 0.000 1.029 300 E CA -1.148 55.253 56.400 0.002 0.000 0.831 300 E CB 1.037 30.745 29.700 0.013 0.000 1.405 300 E HN -0.056 nan 8.360 nan 0.000 0.463 301 A N 1.030 123.853 122.820 0.006 0.000 2.488 301 A HA 0.237 4.554 4.320 -0.005 0.000 0.249 301 A C 1.166 178.760 177.584 0.016 0.000 1.083 301 A CA -0.350 51.693 52.037 0.011 0.000 0.768 301 A CB 0.241 19.253 19.000 0.021 0.000 1.017 301 A HN 0.494 nan 8.150 nan 0.000 0.496 302 V N 3.618 123.541 119.914 0.015 0.000 2.282 302 V HA -0.295 3.821 4.120 -0.005 0.000 0.249 302 V C 2.365 178.485 176.094 0.043 0.000 1.057 302 V CA 2.362 64.676 62.300 0.023 0.000 1.032 302 V CB -1.008 30.830 31.823 0.026 0.000 0.645 302 V HN 0.851 nan 8.190 nan 0.000 0.447 303 L N -0.213 121.046 121.223 0.060 0.000 2.353 303 L HA -0.159 4.178 4.340 -0.005 0.000 0.220 303 L C 1.904 178.821 176.870 0.078 0.000 1.133 303 L CA 1.136 56.030 54.840 0.089 0.000 0.798 303 L CB -0.531 41.592 42.059 0.107 0.000 0.922 303 L HN 0.396 nan 8.230 nan 0.000 0.445 304 D N -0.877 119.555 120.400 0.053 0.000 2.367 304 D HA 0.059 4.696 4.640 -0.005 0.000 0.207 304 D C 0.666 176.986 176.300 0.033 0.000 1.034 304 D CA 0.245 54.272 54.000 0.044 0.000 0.861 304 D CB 0.550 41.372 40.800 0.035 0.000 0.943 304 D HN -0.016 nan 8.370 nan 0.000 0.515 305 V N 2.533 122.464 119.914 0.028 0.000 2.493 305 V HA -0.037 4.080 4.120 -0.005 0.000 0.292 305 V C 0.755 176.856 176.094 0.011 0.000 1.016 305 V CA 0.086 62.396 62.300 0.016 0.000 1.097 305 V CB 0.412 32.242 31.823 0.010 0.000 0.947 305 V HN -0.019 nan 8.190 nan 0.000 0.479 306 I N 8.591 129.164 120.570 0.004 0.000 2.337 306 I HA 0.275 4.442 4.170 -0.005 0.000 0.291 306 I C -1.934 174.172 176.117 -0.019 0.000 1.046 306 I CA -1.517 59.778 61.300 -0.008 0.000 1.324 306 I CB 0.769 38.766 38.000 -0.006 0.000 1.409 306 I HN 0.481 nan 8.210 nan 0.000 0.494 307 P HA 0.236 nan 4.420 nan 0.000 0.276 307 P C 0.396 177.671 177.300 -0.042 0.000 1.244 307 P CA -0.337 62.737 63.100 -0.044 0.000 0.801 307 P CB 0.815 32.475 31.700 -0.067 0.000 1.006 308 T N -4.614 109.919 114.554 -0.036 0.000 3.080 308 T HA 0.201 4.548 4.350 -0.005 0.000 0.280 308 T C -0.158 174.523 174.700 -0.031 0.000 0.926 308 T CA -0.042 62.040 62.100 -0.029 0.000 0.883 308 T CB 0.022 68.880 68.868 -0.016 0.000 1.194 308 T HN 0.339 nan 8.240 nan 0.000 0.541 309 D N 1.093 121.470 120.400 -0.039 0.000 2.896 309 D HA 0.316 4.953 4.640 -0.005 0.000 0.241 309 D C 1.175 177.427 176.300 -0.080 0.000 1.188 309 D CA -0.640 53.334 54.000 -0.043 0.000 0.879 309 D CB 2.253 43.045 40.800 -0.013 0.000 1.553 309 D HN 0.284 nan 8.370 nan 0.000 0.515 310 I N 0.938 121.426 120.570 -0.138 0.000 2.614 310 I HA -0.082 4.084 4.170 -0.005 0.000 0.258 310 I C 0.776 176.721 176.117 -0.286 0.000 1.189 310 I CA 0.935 62.098 61.300 -0.229 0.000 1.462 310 I CB -0.092 37.725 38.000 -0.306 0.000 1.092 310 I HN 0.236 nan 8.210 nan 0.000 0.442 311 H N 2.263 121.339 119.070 0.010 0.000 2.505 311 H HA 0.235 4.788 4.556 -0.006 0.000 0.289 311 H C 0.400 175.705 175.328 -0.038 0.000 1.052 311 H CA -0.227 55.835 56.048 0.022 0.000 1.156 311 H CB -0.176 29.612 29.762 0.044 0.000 1.507 311 H HN 0.633 nan 8.280 nan 0.000 0.548 312 Q N 1.236 121.039 119.800 0.006 0.000 2.394 312 Q HA 0.224 4.561 4.340 -0.005 0.000 0.248 312 Q C -0.454 175.520 176.000 -0.043 0.000 0.992 312 Q CA -0.338 55.458 55.803 -0.011 0.000 0.888 312 Q CB 1.246 29.971 28.738 -0.023 0.000 1.257 312 Q HN 0.190 nan 8.270 nan 0.000 0.462 313 R N 0.770 121.260 120.500 -0.018 0.000 2.598 313 R HA 0.792 5.128 4.340 -0.005 0.000 0.279 313 R C -1.075 175.218 176.300 -0.012 0.000 0.984 313 R CA -0.568 55.520 56.100 -0.020 0.000 0.999 313 R CB 1.893 32.202 30.300 0.014 0.000 1.114 313 R HN 0.766 nan 8.270 nan 0.000 0.493 314 A N 2.498 125.312 122.820 -0.011 0.000 2.498 314 A HA 0.680 4.997 4.320 -0.005 0.000 0.298 314 A C -2.662 174.937 177.584 0.025 0.000 1.075 314 A CA -1.938 50.101 52.037 0.003 0.000 0.714 314 A CB 1.655 20.649 19.000 -0.011 0.000 1.299 314 A HN 0.403 nan 8.150 nan 0.000 0.407 315 P HA 0.437 nan 4.420 nan 0.000 0.277 315 P C -0.851 176.444 177.300 -0.008 0.000 1.240 315 P CA -0.310 62.805 63.100 0.026 0.000 0.798 315 P CB 1.289 32.990 31.700 0.002 0.000 0.979 316 V N 3.617 123.519 119.914 -0.019 0.000 2.668 316 V HA 0.530 4.647 4.120 -0.005 0.000 0.304 316 V C -1.402 174.607 176.094 -0.140 0.000 1.071 316 V CA -0.640 61.638 62.300 -0.037 0.000 0.894 316 V CB 1.366 33.221 31.823 0.053 0.000 1.008 316 V HN 0.248 nan 8.190 nan 0.000 0.425 317 I N 7.893 128.354 120.570 -0.182 0.000 2.466 317 I HA 0.748 4.915 4.170 -0.005 0.000 0.289 317 I C -0.644 175.397 176.117 -0.127 0.000 1.026 317 I CA -0.330 60.797 61.300 -0.289 0.000 1.078 317 I CB 1.780 39.443 38.000 -0.561 0.000 1.249 317 I HN 0.656 nan 8.210 nan 0.000 0.429 318 L N 3.877 125.078 121.223 -0.037 0.000 2.479 318 L HA 1.168 5.504 4.340 -0.005 0.000 0.255 318 L C -0.036 176.881 176.870 0.079 0.000 1.026 318 L CA -0.320 54.548 54.840 0.046 0.000 0.842 318 L CB 1.619 43.743 42.059 0.108 0.000 1.444 318 L HN 0.815 nan 8.230 nan 0.000 0.409 319 G N -0.633 108.207 108.800 0.067 0.000 2.247 319 G HA2 0.156 4.113 3.960 -0.005 0.000 0.229 319 G HA3 0.156 4.113 3.960 -0.005 0.000 0.229 319 G C -1.102 173.834 174.900 0.060 0.000 1.345 319 G CA -0.388 44.757 45.100 0.075 0.000 1.100 319 G HN 0.837 nan 8.290 nan 0.000 0.473 320 S N 2.784 118.529 115.700 0.074 0.000 2.563 320 S HA 0.312 4.779 4.470 -0.005 0.000 0.294 320 S C -1.031 173.611 174.600 0.070 0.000 1.279 320 S CA 0.364 58.605 58.200 0.069 0.000 1.069 320 S CB 1.495 64.748 63.200 0.088 0.000 0.828 320 S HN 0.478 nan 8.310 nan 0.000 0.497 321 P HA -0.068 nan 4.420 nan 0.000 0.217 321 P C 0.692 178.033 177.300 0.068 0.000 1.150 321 P CA 0.903 64.033 63.100 0.050 0.000 0.832 321 P CB 0.083 31.804 31.700 0.035 0.000 0.787 322 D N -0.479 119.969 120.400 0.080 0.000 2.182 322 D HA -0.152 4.485 4.640 -0.005 0.000 0.201 322 D C 1.599 177.984 176.300 0.142 0.000 0.986 322 D CA 1.078 55.138 54.000 0.100 0.000 0.847 322 D CB -0.596 40.266 40.800 0.102 0.000 0.942 322 D HN 0.201 nan 8.370 nan 0.000 0.467 323 D N -0.305 120.197 120.400 0.169 0.000 2.110 323 D HA -0.063 4.574 4.640 -0.005 0.000 0.202 323 D C 2.343 178.729 176.300 0.144 0.000 0.975 323 D CA 0.453 54.593 54.000 0.234 0.000 0.839 323 D CB -0.207 40.772 40.800 0.299 0.000 0.996 323 D HN 0.070 nan 8.370 nan 0.000 0.464 324 V N 1.913 121.877 119.914 0.084 0.000 2.233 324 V HA -0.242 3.875 4.120 -0.005 0.000 0.247 324 V C 2.804 178.938 176.094 0.067 0.000 1.050 324 V CA 1.258 63.580 62.300 0.036 0.000 1.010 324 V CB -0.692 31.142 31.823 0.018 0.000 0.637 324 V HN 0.168 nan 8.190 nan 0.000 0.444 325 L N -0.235 121.027 121.223 0.064 0.000 2.034 325 L HA -0.308 4.029 4.340 -0.005 0.000 0.217 325 L C 2.623 179.526 176.870 0.056 0.000 1.077 325 L CA 2.231 57.104 54.840 0.056 0.000 0.769 325 L CB -0.701 41.390 42.059 0.052 0.000 0.890 325 L HN 0.432 nan 8.230 nan 0.000 0.435 326 E N -0.460 119.793 120.200 0.089 0.000 2.204 326 E HA -0.257 4.090 4.350 -0.005 0.000 0.195 326 E C 2.043 178.683 176.600 0.067 0.000 0.990 326 E CA 1.112 57.585 56.400 0.121 0.000 0.821 326 E CB -0.021 29.815 29.700 0.226 0.000 0.750 326 E HN 0.456 nan 8.360 nan 0.000 0.477 327 F N 0.651 120.452 119.950 -0.249 0.000 2.206 327 F HA -0.056 4.467 4.527 -0.005 0.000 0.298 327 F C 1.747 177.444 175.800 -0.171 0.000 1.090 327 F CA 0.881 58.568 58.000 -0.522 0.000 1.323 327 F CB -0.056 38.453 39.000 -0.818 0.000 1.028 327 F HN -0.065 nan 8.300 nan 0.000 0.492 328 L N 0.060 121.188 121.223 -0.158 0.000 2.093 328 L HA -0.188 4.149 4.340 -0.005 0.000 0.208 328 L C 2.371 179.185 176.870 -0.093 0.000 1.085 328 L CA 1.216 55.983 54.840 -0.121 0.000 0.755 328 L CB -0.671 41.397 42.059 0.015 0.000 0.904 328 L HN 0.024 nan 8.230 nan 0.000 0.435 329 K N -0.077 120.286 120.400 -0.063 0.000 2.020 329 K HA -0.179 4.138 4.320 -0.005 0.000 0.212 329 K C 1.951 178.514 176.600 -0.061 0.000 1.050 329 K CA 1.514 57.780 56.287 -0.035 0.000 0.929 329 K CB -0.597 31.902 32.500 -0.001 0.000 0.714 329 K HN 0.039 nan 8.250 nan 0.000 0.443 330 V N -0.033 119.820 119.914 -0.103 0.000 2.343 330 V HA -0.261 3.856 4.120 -0.005 0.000 0.247 330 V C 1.966 177.982 176.094 -0.131 0.000 1.051 330 V CA 1.824 64.072 62.300 -0.088 0.000 1.036 330 V CB -0.590 31.180 31.823 -0.088 0.000 0.654 330 V HN 0.291 nan 8.190 nan 0.000 0.451 331 Y N 1.270 121.277 120.300 -0.488 0.000 2.181 331 Y HA -0.248 4.298 4.550 -0.005 0.000 0.288 331 Y C 2.511 178.321 175.900 -0.150 0.000 1.146 331 Y CA 2.200 60.046 58.100 -0.424 0.000 1.164 331 Y CB -0.118 37.998 38.460 -0.573 0.000 0.982 331 Y HN 0.330 nan 8.280 nan 0.000 0.515 332 E N -0.106 120.048 120.200 -0.077 0.000 2.152 332 E HA -0.178 4.169 4.350 -0.005 0.000 0.192 332 E C 2.099 178.629 176.600 -0.117 0.000 0.983 332 E CA 0.907 57.259 56.400 -0.080 0.000 0.818 332 E CB -0.124 29.573 29.700 -0.004 0.000 0.758 332 E HN 0.294 nan 8.360 nan 0.000 0.467 333 K N 0.222 120.562 120.400 -0.098 0.000 2.280 333 K HA -0.148 4.169 4.320 -0.005 0.000 0.202 333 K C 0.511 176.956 176.600 -0.258 0.000 1.047 333 K CA 1.127 57.331 56.287 -0.138 0.000 0.942 333 K CB 0.033 32.472 32.500 -0.102 0.000 0.739 333 K HN 0.237 nan 8.250 nan 0.000 0.457 334 H N -0.645 118.292 119.070 -0.222 0.000 2.487 334 H HA 0.224 4.777 4.556 -0.005 0.000 0.290 334 H C 0.604 175.756 175.328 -0.294 0.000 1.081 334 H CA 0.246 56.155 56.048 -0.232 0.000 1.116 334 H CB 0.660 30.280 29.762 -0.238 0.000 1.560 334 H HN 0.165 nan 8.280 nan 0.000 0.548 335 S N -0.146 115.430 115.700 -0.206 0.000 4.158 335 S HA -0.278 4.189 4.470 -0.005 0.000 0.539 335 S C 0.698 175.086 174.600 -0.353 0.000 1.860 335 S CA 1.690 59.768 58.200 -0.204 0.000 4.243 335 S CB -1.197 61.927 63.200 -0.125 0.000 0.295 335 S HN 0.827 nan 8.310 nan 0.000 0.455 336 A N 0.000 122.623 122.820 -0.329 0.000 2.254 336 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486