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 2wbb_1_G 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 0.000 176.323 176.300 0.039 0.000 2.045 9 D CA 0.000 54.019 54.000 0.031 0.000 0.868 9 D CB 0.000 40.821 40.800 0.035 0.000 0.688 10 V N 2.355 122.292 119.914 0.039 0.000 2.740 10 V HA 0.318 4.438 4.120 -0.000 0.000 0.303 10 V C -0.235 175.904 176.094 0.074 0.000 1.054 10 V CA 0.515 62.843 62.300 0.047 0.000 1.106 10 V CB 0.821 32.668 31.823 0.040 0.000 0.957 10 V HN 0.516 nan 8.190 nan 0.000 0.486 11 N N 2.261 121.017 118.700 0.095 0.000 2.357 11 N HA 0.651 5.391 4.740 -0.000 0.000 0.284 11 N C -0.777 174.852 175.510 0.197 0.000 1.236 11 N CA -0.047 53.096 53.050 0.155 0.000 0.774 11 N CB 2.553 41.169 38.487 0.214 0.000 1.534 11 N HN 0.894 nan 8.380 nan 0.000 0.478 12 T N -1.395 113.299 114.554 0.234 0.000 2.930 12 T HA 0.361 4.711 4.350 -0.000 0.000 0.290 12 T C 1.091 175.946 174.700 0.258 0.000 1.052 12 T CA -0.641 61.608 62.100 0.248 0.000 1.017 12 T CB 1.249 70.206 68.868 0.149 0.000 1.137 12 T HN 0.215 nan 8.240 nan 0.000 0.511 13 L N 1.547 122.806 121.223 0.060 0.000 1.970 13 L HA 0.022 4.362 4.340 -0.000 0.000 0.212 13 L C 2.589 179.380 176.870 -0.132 0.000 1.071 13 L CA 2.380 56.948 54.840 -0.453 0.000 0.751 13 L CB -1.584 40.001 42.059 -0.789 0.000 0.889 13 L HN 0.968 nan 8.230 nan 0.000 0.432 14 T N -0.187 114.335 114.554 -0.053 0.000 2.788 14 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 14 T C 2.038 176.759 174.700 0.036 0.000 1.044 14 T CA 1.590 63.679 62.100 -0.019 0.000 1.139 14 T CB -0.277 68.584 68.868 -0.012 0.000 0.867 14 T HN 0.334 nan 8.240 nan 0.000 0.454 15 R N -0.208 120.343 120.500 0.084 0.000 2.090 15 R HA -0.021 4.319 4.340 -0.000 0.000 0.228 15 R C 2.266 178.646 176.300 0.134 0.000 1.110 15 R CA 1.001 57.157 56.100 0.094 0.000 0.973 15 R CB -0.440 29.922 30.300 0.103 0.000 0.869 15 R HN 0.445 nan 8.270 nan 0.000 0.440 16 F N 1.043 121.032 119.950 0.066 0.000 2.069 16 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 16 F C 1.945 177.774 175.800 0.049 0.000 1.113 16 F CA 1.645 59.704 58.000 0.099 0.000 1.214 16 F CB -0.381 38.766 39.000 0.245 0.000 0.978 16 F HN -0.216 nan 8.300 nan 0.000 0.474 17 V N 0.914 120.892 119.914 0.106 0.000 2.343 17 V HA -0.361 3.759 4.120 -0.000 0.000 0.247 17 V C 2.468 178.504 176.094 -0.096 0.000 1.051 17 V CA 2.279 64.558 62.300 -0.034 0.000 1.036 17 V CB -0.680 31.152 31.823 0.016 0.000 0.654 17 V HN 0.432 nan 8.190 nan 0.000 0.451 18 M N -0.491 119.077 119.600 -0.053 0.000 2.080 18 M HA -0.254 4.226 4.480 -0.000 0.000 0.260 18 M C 2.263 178.517 176.300 -0.076 0.000 1.068 18 M CA 2.142 57.412 55.300 -0.050 0.000 1.109 18 M CB -0.529 32.058 32.600 -0.022 0.000 1.342 18 M HN 0.398 nan 8.290 nan 0.000 0.405 19 E N -0.251 119.889 120.200 -0.100 0.000 2.051 19 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 19 E C 2.013 178.514 176.600 -0.165 0.000 0.991 19 E CA 1.012 57.344 56.400 -0.115 0.000 0.799 19 E CB -0.125 29.511 29.700 -0.107 0.000 0.748 19 E HN 0.408 nan 8.360 nan 0.000 0.449 20 E N 0.194 120.223 120.200 -0.286 0.000 2.085 20 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 20 E C 2.230 178.743 176.600 -0.144 0.000 0.994 20 E CA 1.227 57.461 56.400 -0.277 0.000 0.801 20 E CB -0.529 28.899 29.700 -0.453 0.000 0.743 20 E HN 0.378 nan 8.360 nan 0.000 0.453 21 G N 1.547 110.278 108.800 -0.115 0.000 2.422 21 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 21 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 21 G C 1.627 176.502 174.900 -0.041 0.000 1.140 21 G CA 0.491 45.556 45.100 -0.059 0.000 0.775 21 G HN 0.132 nan 8.290 nan 0.000 0.545 22 R N 1.108 121.578 120.500 -0.050 0.000 2.090 22 R HA 0.061 4.400 4.340 -0.000 0.000 0.228 22 R C 2.086 178.367 176.300 -0.031 0.000 1.110 22 R CA 1.287 57.366 56.100 -0.034 0.000 0.973 22 R CB -0.477 29.803 30.300 -0.034 0.000 0.869 22 R HN 0.272 nan 8.270 nan 0.000 0.440 23 K N 0.344 120.717 120.400 -0.045 0.000 2.057 23 K HA 0.001 4.321 4.320 -0.000 0.000 0.206 23 K C 2.023 178.608 176.600 -0.024 0.000 1.050 23 K CA 1.418 57.683 56.287 -0.036 0.000 0.935 23 K CB -0.147 32.322 32.500 -0.051 0.000 0.715 23 K HN 0.223 nan 8.250 nan 0.000 0.439 24 A N 1.083 123.888 122.820 -0.024 0.000 2.216 24 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 24 A C 0.254 177.839 177.584 0.002 0.000 1.160 24 A CA 0.465 52.498 52.037 -0.006 0.000 0.725 24 A CB -0.387 18.612 19.000 -0.000 0.000 0.784 24 A HN 0.342 nan 8.150 nan 0.000 0.472 25 R N -1.465 119.033 120.500 -0.004 0.000 3.416 25 R HA -0.171 4.169 4.340 -0.000 0.000 0.263 25 R C 0.696 177.003 176.300 0.011 0.000 1.053 25 R CA 0.234 56.335 56.100 0.001 0.000 0.705 25 R CB -2.386 27.915 30.300 0.002 0.000 1.124 25 R HN 0.632 nan 8.270 nan 0.000 0.444 26 G N -0.348 108.461 108.800 0.015 0.000 2.588 26 G HA2 0.222 4.182 3.960 -0.000 0.000 0.281 26 G HA3 0.222 4.182 3.960 -0.000 0.000 0.281 26 G C 1.203 176.121 174.900 0.030 0.000 1.236 26 G CA 0.138 45.258 45.100 0.033 0.000 0.969 26 G HN 0.253 nan 8.290 nan 0.000 0.504 27 T N -3.828 110.753 114.554 0.045 0.000 3.055 27 T HA 0.299 4.649 4.350 -0.000 0.000 0.265 27 T C 1.780 176.502 174.700 0.036 0.000 1.111 27 T CA 1.206 63.328 62.100 0.038 0.000 1.118 27 T CB 0.071 68.965 68.868 0.044 0.000 0.909 27 T HN 2.088 nan 8.240 nan 0.000 0.501 28 G N 0.706 109.533 108.800 0.045 0.000 2.218 28 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 28 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 28 G C 0.658 175.587 174.900 0.047 0.000 0.994 28 G CA 0.413 45.531 45.100 0.029 0.000 0.637 28 G HN 0.511 nan 8.290 nan 0.000 0.505 29 E N -0.512 119.750 120.200 0.104 0.000 2.106 29 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 29 E C 2.468 179.141 176.600 0.122 0.000 0.984 29 E CA 1.284 57.782 56.400 0.162 0.000 0.806 29 E CB -0.071 29.784 29.700 0.257 0.000 0.750 29 E HN 0.433 nan 8.360 nan 0.000 0.458 30 L N 0.623 121.881 121.223 0.058 0.000 2.093 30 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 30 L C 2.168 178.943 176.870 -0.158 0.000 1.085 30 L CA 1.829 56.515 54.840 -0.257 0.000 0.755 30 L CB -0.730 41.142 42.059 -0.311 0.000 0.904 30 L HN 0.067 nan 8.230 nan 0.000 0.435 31 T N 0.038 114.548 114.554 -0.073 0.000 2.708 31 T HA -0.244 4.106 4.350 -0.000 0.000 0.266 31 T C 1.692 176.353 174.700 -0.065 0.000 1.037 31 T CA 1.891 63.951 62.100 -0.066 0.000 1.146 31 T CB -0.240 68.604 68.868 -0.040 0.000 0.865 31 T HN 0.647 nan 8.240 nan 0.000 0.435 32 Q N 0.780 120.559 119.800 -0.035 0.000 2.224 32 Q HA 0.081 4.421 4.340 -0.000 0.000 0.203 32 Q C 2.375 178.349 176.000 -0.044 0.000 0.970 32 Q CA 0.838 56.626 55.803 -0.025 0.000 0.865 32 Q CB -0.637 28.105 28.738 0.008 0.000 0.922 32 Q HN 0.429 nan 8.270 nan 0.000 0.445 33 L N 0.855 122.041 121.223 -0.061 0.000 1.970 33 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 33 L C 2.299 179.063 176.870 -0.177 0.000 1.071 33 L CA 1.384 56.160 54.840 -0.107 0.000 0.751 33 L CB -0.191 41.780 42.059 -0.147 0.000 0.889 33 L HN 0.263 nan 8.230 nan 0.000 0.432 34 L N -0.069 121.033 121.223 -0.202 0.000 2.083 34 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 34 L C 2.324 179.060 176.870 -0.224 0.000 1.083 34 L CA 1.595 56.283 54.840 -0.253 0.000 0.752 34 L CB -0.703 41.227 42.059 -0.214 0.000 0.899 34 L HN 0.444 nan 8.230 nan 0.000 0.433 35 N N -0.410 118.201 118.700 -0.149 0.000 2.120 35 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 35 N C 1.882 177.331 175.510 -0.102 0.000 1.024 35 N CA 1.688 54.673 53.050 -0.108 0.000 0.852 35 N CB 0.040 38.487 38.487 -0.066 0.000 1.003 35 N HN 0.104 nan 8.380 nan 0.000 0.424 36 S N -0.134 115.503 115.700 -0.106 0.000 2.368 36 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 36 S C 1.675 176.186 174.600 -0.149 0.000 1.029 36 S CA 0.638 58.779 58.200 -0.099 0.000 0.988 36 S CB -0.406 62.747 63.200 -0.079 0.000 0.838 36 S HN 0.329 nan 8.310 nan 0.000 0.462 37 L N 1.929 123.015 121.223 -0.229 0.000 2.017 37 L HA -0.101 4.238 4.340 -0.000 0.000 0.208 37 L C 2.614 179.333 176.870 -0.250 0.000 1.073 37 L CA 1.873 56.520 54.840 -0.322 0.000 0.745 37 L CB -1.206 40.535 42.059 -0.530 0.000 0.894 37 L HN 0.562 nan 8.230 nan 0.000 0.432 38 C N -1.407 117.755 119.300 -0.230 0.000 2.413 38 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 38 C C 2.599 177.626 174.990 0.061 0.000 1.265 38 C CA 1.523 60.478 59.018 -0.104 0.000 1.752 38 C CB -1.326 26.325 27.740 -0.147 0.000 1.998 38 C HN 0.639 nan 8.230 nan 0.000 0.489 39 T N 1.320 115.871 114.554 -0.005 0.000 2.674 39 T HA -0.043 4.307 4.350 -0.000 0.000 0.265 39 T C 2.310 177.008 174.700 -0.004 0.000 1.039 39 T CA 2.083 64.185 62.100 0.005 0.000 1.150 39 T CB -0.714 68.142 68.868 -0.021 0.000 0.864 39 T HN 0.779 nan 8.240 nan 0.000 0.427 40 A N 0.879 123.673 122.820 -0.045 0.000 1.948 40 A HA -0.102 4.217 4.320 -0.000 0.000 0.220 40 A C 2.575 180.160 177.584 0.001 0.000 1.177 40 A CA 1.581 53.587 52.037 -0.052 0.000 0.636 40 A CB -1.097 17.833 19.000 -0.117 0.000 0.815 40 A HN 0.368 nan 8.150 nan 0.000 0.449 41 V N -0.028 119.914 119.914 0.046 0.000 2.358 41 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 41 V C 2.455 178.688 176.094 0.232 0.000 1.047 41 V CA 2.329 64.745 62.300 0.192 0.000 1.035 41 V CB -0.624 31.321 31.823 0.203 0.000 0.658 41 V HN 0.558 nan 8.190 nan 0.000 0.452 42 K N 0.185 120.689 120.400 0.174 0.000 2.063 42 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 42 K C 2.246 178.846 176.600 0.000 0.000 1.048 42 K CA 1.597 57.921 56.287 0.061 0.000 0.928 42 K CB -0.384 32.114 32.500 -0.003 0.000 0.713 42 K HN 0.491 nan 8.250 nan 0.000 0.442 43 A N 1.103 123.917 122.820 -0.009 0.000 1.929 43 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 43 A C 2.073 179.611 177.584 -0.076 0.000 1.176 43 A CA 0.991 53.004 52.037 -0.041 0.000 0.628 43 A CB -0.404 18.575 19.000 -0.036 0.000 0.816 43 A HN 0.144 nan 8.150 nan 0.000 0.444 44 I N -0.936 119.584 120.570 -0.084 0.000 2.142 44 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 44 I C 2.820 178.707 176.117 -0.382 0.000 1.078 44 I CA 1.468 62.648 61.300 -0.199 0.000 1.343 44 I CB -0.328 37.576 38.000 -0.160 0.000 1.046 44 I HN 0.368 nan 8.210 nan 0.000 0.405 45 S N -0.030 115.454 115.700 -0.359 0.000 2.372 45 S HA -0.299 4.171 4.470 -0.000 0.000 0.227 45 S C 2.313 176.806 174.600 -0.180 0.000 1.044 45 S CA 2.261 60.272 58.200 -0.315 0.000 1.050 45 S CB -0.447 62.790 63.200 0.061 0.000 0.901 45 S HN 0.499 nan 8.310 nan 0.000 0.447 46 S N 0.500 116.132 115.700 -0.113 0.000 2.370 46 S HA -0.072 4.398 4.470 -0.000 0.000 0.226 46 S C 2.025 176.575 174.600 -0.083 0.000 1.033 46 S CA 1.605 59.757 58.200 -0.079 0.000 1.011 46 S CB -0.730 62.433 63.200 -0.061 0.000 0.852 46 S HN 0.688 nan 8.310 nan 0.000 0.457 47 A N 0.541 123.297 122.820 -0.106 0.000 1.897 47 A HA 0.079 4.399 4.320 -0.000 0.000 0.215 47 A C 2.338 179.865 177.584 -0.094 0.000 1.181 47 A CA 1.492 53.477 52.037 -0.086 0.000 0.620 47 A CB -0.917 18.032 19.000 -0.084 0.000 0.821 47 A HN 0.452 nan 8.150 nan 0.000 0.443 48 V N -0.058 119.758 119.914 -0.164 0.000 2.407 48 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 48 V C 2.430 178.479 176.094 -0.075 0.000 1.055 48 V CA 2.086 64.297 62.300 -0.147 0.000 1.049 48 V CB -0.771 30.880 31.823 -0.286 0.000 0.662 48 V HN 0.435 nan 8.190 nan 0.000 0.455 49 R N 0.136 120.593 120.500 -0.071 0.000 2.323 49 R HA 0.093 4.433 4.340 -0.000 0.000 0.198 49 R C 0.675 176.964 176.300 -0.019 0.000 0.988 49 R CA 0.039 56.121 56.100 -0.030 0.000 1.041 49 R CB -0.274 30.012 30.300 -0.023 0.000 0.926 49 R HN 0.282 nan 8.270 nan 0.000 0.476 50 K N -1.486 118.902 120.400 -0.020 0.000 3.218 50 K HA -0.162 4.158 4.320 -0.000 0.000 0.276 50 K C -0.578 176.029 176.600 0.011 0.000 1.173 50 K CA 0.889 57.177 56.287 0.002 0.000 0.812 50 K CB -2.520 29.985 32.500 0.008 0.000 1.275 50 K HN 0.330 nan 8.250 nan 0.000 0.504 51 A N 0.135 122.954 122.820 -0.001 0.000 2.520 51 A HA 0.474 4.794 4.320 -0.000 0.000 0.245 51 A C 1.594 179.195 177.584 0.028 0.000 1.072 51 A CA 1.264 53.306 52.037 0.009 0.000 0.761 51 A CB 0.086 19.079 19.000 -0.010 0.000 1.004 51 A HN 1.233 nan 8.150 nan 0.000 0.499 52 G N 1.849 110.688 108.800 0.065 0.000 2.176 52 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.253 52 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.253 52 G C 0.938 175.937 174.900 0.166 0.000 0.979 52 G CA 0.527 45.697 45.100 0.118 0.000 0.641 52 G HN 1.157 nan 8.290 nan 0.000 0.530 53 I N 0.994 121.638 120.570 0.123 0.000 2.335 53 I HA 0.036 4.206 4.170 -0.000 0.000 0.251 53 I C 2.897 179.141 176.117 0.211 0.000 1.129 53 I CA 2.189 63.585 61.300 0.160 0.000 1.402 53 I CB -0.180 37.888 38.000 0.114 0.000 1.069 53 I HN 0.414 nan 8.210 nan 0.000 0.424 54 A N 0.004 122.903 122.820 0.131 0.000 1.948 54 A HA -0.297 4.022 4.320 -0.000 0.000 0.220 54 A C 2.163 179.776 177.584 0.048 0.000 1.177 54 A CA 1.978 54.054 52.037 0.064 0.000 0.636 54 A CB -1.106 17.873 19.000 -0.034 0.000 0.815 54 A HN 0.612 nan 8.150 nan 0.000 0.449 55 H N -1.360 117.753 119.070 0.073 0.000 2.428 55 H HA -0.016 4.539 4.556 -0.000 0.000 0.296 55 H C 1.995 177.345 175.328 0.037 0.000 1.062 55 H CA 1.162 57.237 56.048 0.045 0.000 1.350 55 H CB -0.137 29.639 29.762 0.023 0.000 1.403 55 H HN 0.288 nan 8.280 nan 0.000 0.533 56 L N 0.465 121.790 121.223 0.169 0.000 2.131 56 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 56 L C 0.971 177.772 176.870 -0.114 0.000 1.092 56 L CA 1.675 56.533 54.840 0.029 0.000 0.759 56 L CB -0.740 41.352 42.059 0.054 0.000 0.903 56 L HN 0.263 nan 8.230 nan 0.000 0.435 57 Y N -0.515 119.791 120.300 0.009 0.000 2.532 57 Y HA 0.319 4.869 4.550 -0.000 0.000 0.283 57 Y C 1.510 177.399 175.900 -0.020 0.000 1.181 57 Y CA 0.336 58.432 58.100 -0.006 0.000 1.256 57 Y CB -0.077 38.377 38.460 -0.010 0.000 1.112 57 Y HN 0.311 nan 8.280 nan 0.000 0.521 58 G N 0.760 109.589 108.800 0.049 0.000 2.171 58 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.238 58 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.238 58 G C 1.090 175.980 174.900 -0.016 0.000 1.039 58 G CA 0.461 45.568 45.100 0.011 0.000 0.759 58 G HN 0.569 nan 8.290 nan 0.000 0.501 59 I N -0.475 120.055 120.570 -0.067 0.000 2.454 59 I HA 0.084 4.254 4.170 -0.000 0.000 0.254 59 I C 2.204 178.245 176.117 -0.127 0.000 1.156 59 I CA 1.913 63.137 61.300 -0.126 0.000 1.433 59 I CB 0.027 37.888 38.000 -0.231 0.000 1.082 59 I HN 0.455 nan 8.210 nan 0.000 0.432 60 A N 0.644 123.395 122.820 -0.116 0.000 2.545 60 A HA 0.521 4.841 4.320 -0.000 0.000 0.277 60 A C 0.886 178.469 177.584 -0.002 0.000 1.301 60 A CA 0.320 52.333 52.037 -0.040 0.000 0.935 60 A CB -0.751 18.271 19.000 0.037 0.000 1.093 60 A HN 0.602 nan 8.150 nan 0.000 0.519 73 L N 3.051 124.276 121.223 0.003 0.000 2.109 73 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 73 L C 1.648 178.522 176.870 0.005 0.000 1.086 73 L CA 2.376 57.215 54.840 -0.003 0.000 0.760 73 L CB -0.416 41.640 42.059 -0.004 0.000 0.910 73 L HN 0.883 nan 8.230 nan 0.000 0.437 74 D N -1.811 118.599 120.400 0.017 0.000 2.178 74 D HA -0.145 4.495 4.640 -0.000 0.000 0.202 74 D C 1.976 178.293 176.300 0.029 0.000 0.974 74 D CA 1.195 55.212 54.000 0.029 0.000 0.841 74 D CB -0.735 40.083 40.800 0.030 0.000 0.953 74 D HN 0.196 nan 8.370 nan 0.000 0.478 75 V N 0.298 120.223 119.914 0.018 0.000 2.323 75 V HA -0.144 3.976 4.120 -0.000 0.000 0.244 75 V C 2.475 178.580 176.094 0.018 0.000 1.041 75 V CA 1.203 63.513 62.300 0.017 0.000 1.025 75 V CB -0.586 31.241 31.823 0.008 0.000 0.656 75 V HN 0.187 nan 8.190 nan 0.000 0.451 76 L N 0.379 121.607 121.223 0.007 0.000 2.012 76 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 76 L C 2.547 179.419 176.870 0.003 0.000 1.073 76 L CA 2.292 57.131 54.840 -0.001 0.000 0.748 76 L CB -0.937 41.114 42.059 -0.014 0.000 0.891 76 L HN 0.302 nan 8.230 nan 0.000 0.431 77 S N -0.050 115.656 115.700 0.009 0.000 2.365 77 S HA -0.266 4.204 4.470 -0.000 0.000 0.225 77 S C 1.836 176.469 174.600 0.054 0.000 1.039 77 S CA 1.748 59.962 58.200 0.023 0.000 1.033 77 S CB -0.739 62.488 63.200 0.045 0.000 0.887 77 S HN 0.627 nan 8.310 nan 0.000 0.447 78 N N 1.335 120.089 118.700 0.090 0.000 2.084 78 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 78 N C 1.200 176.772 175.510 0.103 0.000 1.030 78 N CA 1.615 54.758 53.050 0.155 0.000 0.849 78 N CB -0.360 38.203 38.487 0.127 0.000 1.012 78 N HN 0.206 nan 8.380 nan 0.000 0.423 79 D N 0.108 120.539 120.400 0.052 0.000 2.123 79 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 79 D C 2.055 178.355 176.300 0.000 0.000 0.992 79 D CA 0.728 54.744 54.000 0.026 0.000 0.833 79 D CB -0.391 40.416 40.800 0.012 0.000 0.954 79 D HN 0.320 nan 8.370 nan 0.000 0.455 80 L N 0.264 121.478 121.223 -0.014 0.000 1.994 80 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 80 L C 2.577 179.395 176.870 -0.086 0.000 1.071 80 L CA 0.815 55.630 54.840 -0.043 0.000 0.745 80 L CB -0.377 41.657 42.059 -0.042 0.000 0.892 80 L HN -0.043 nan 8.230 nan 0.000 0.431 81 V N -0.868 118.968 119.914 -0.129 0.000 2.244 81 V HA -0.310 3.810 4.120 -0.000 0.000 0.244 81 V C 2.567 178.502 176.094 -0.264 0.000 1.042 81 V CA 1.595 63.704 62.300 -0.318 0.000 1.006 81 V CB -0.495 30.939 31.823 -0.648 0.000 0.641 81 V HN 0.331 nan 8.190 nan 0.000 0.446 82 M N 0.454 120.003 119.600 -0.084 0.000 2.151 82 M HA -0.280 4.200 4.480 -0.000 0.000 0.256 82 M C 2.177 178.463 176.300 -0.022 0.000 1.072 82 M CA 2.558 57.878 55.300 0.033 0.000 1.090 82 M CB -1.829 30.839 32.600 0.115 0.000 1.294 82 M HN 0.547 nan 8.290 nan 0.000 0.415 83 N N -0.108 118.576 118.700 -0.027 0.000 2.069 83 N HA -0.150 4.590 4.740 -0.000 0.000 0.191 83 N C 1.575 177.058 175.510 -0.045 0.000 1.031 83 N CA 1.669 54.701 53.050 -0.031 0.000 0.852 83 N CB -0.001 38.472 38.487 -0.023 0.000 1.018 83 N HN 0.121 nan 8.380 nan 0.000 0.423 84 M N 0.075 119.636 119.600 -0.066 0.000 2.117 84 M HA -0.057 4.423 4.480 -0.000 0.000 0.262 84 M C 2.017 178.271 176.300 -0.077 0.000 1.065 84 M CA 1.120 56.378 55.300 -0.070 0.000 1.114 84 M CB -1.118 31.426 32.600 -0.094 0.000 1.361 84 M HN 0.275 nan 8.290 nan 0.000 0.408 85 L N -0.681 120.477 121.223 -0.109 0.000 2.072 85 L HA -0.205 4.135 4.340 -0.000 0.000 0.205 85 L C 2.458 179.298 176.870 -0.050 0.000 1.079 85 L CA 1.049 55.835 54.840 -0.089 0.000 0.752 85 L CB -0.575 41.413 42.059 -0.118 0.000 0.906 85 L HN 0.277 nan 8.230 nan 0.000 0.436 86 K N 0.312 120.680 120.400 -0.053 0.000 2.009 86 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 86 K C 2.141 178.654 176.600 -0.145 0.000 1.049 86 K CA 1.939 58.175 56.287 -0.086 0.000 0.929 86 K CB -0.287 32.170 32.500 -0.072 0.000 0.714 86 K HN 0.330 nan 8.250 nan 0.000 0.440 87 S N 0.509 116.161 115.700 -0.080 0.000 2.603 87 S HA -0.072 4.398 4.470 -0.000 0.000 0.229 87 S C 1.769 176.452 174.600 0.139 0.000 0.972 87 S CA 1.021 59.211 58.200 -0.017 0.000 0.935 87 S CB -0.228 62.994 63.200 0.036 0.000 0.769 87 S HN 0.294 nan 8.310 nan 0.000 0.536 88 S N 0.589 116.338 115.700 0.081 0.000 2.489 88 S HA 0.082 4.552 4.470 -0.000 0.000 0.228 88 S C 0.778 175.565 174.600 0.313 0.000 0.995 88 S CA 0.177 58.468 58.200 0.151 0.000 0.934 88 S CB -1.141 62.089 63.200 0.050 0.000 0.771 88 S HN 0.497 nan 8.310 nan 0.000 0.522 89 F N -0.273 119.684 119.950 0.011 0.000 2.973 89 F HA -0.308 4.218 4.527 -0.000 0.000 0.299 89 F C 1.501 177.325 175.800 0.041 0.000 0.737 89 F CA 0.361 58.374 58.000 0.021 0.000 1.151 89 F CB -1.710 37.298 39.000 0.014 0.000 1.440 89 F HN 0.425 nan 8.300 nan 0.000 0.367 90 A N -0.978 121.949 122.820 0.179 0.000 2.303 90 A HA 0.409 4.729 4.320 -0.000 0.000 0.217 90 A C 1.108 178.815 177.584 0.204 0.000 1.205 90 A CA 0.938 53.095 52.037 0.200 0.000 0.875 90 A CB 0.001 19.115 19.000 0.189 0.000 0.910 90 A HN 0.398 nan 8.150 nan 0.000 0.501 91 T N -4.190 110.434 114.554 0.116 0.000 2.932 91 T HA 0.442 4.792 4.350 -0.000 0.000 0.289 91 T C 0.586 175.319 174.700 0.055 0.000 1.039 91 T CA -0.074 62.093 62.100 0.111 0.000 1.024 91 T CB 1.438 70.362 68.868 0.095 0.000 1.090 91 T HN 0.644 nan 8.240 nan 0.000 0.496 92 C N 0.159 119.496 119.300 0.061 0.000 3.480 92 C HA 0.656 5.116 4.460 -0.000 0.000 0.480 92 C C -0.094 174.918 174.990 0.037 0.000 1.410 92 C CA -0.411 58.625 59.018 0.029 0.000 2.172 92 C CB -0.649 27.100 27.740 0.014 0.000 3.162 92 C HN 0.659 nan 8.230 nan 0.000 0.635 93 V N 2.412 122.366 119.914 0.067 0.000 2.612 93 V HA 0.500 4.620 4.120 -0.000 0.000 0.301 93 V C -0.998 175.161 176.094 0.108 0.000 1.059 93 V CA -0.144 62.197 62.300 0.068 0.000 0.886 93 V CB 1.699 33.553 31.823 0.052 0.000 1.007 93 V HN 0.381 nan 8.190 nan 0.000 0.426 94 L N 5.230 126.516 121.223 0.104 0.000 2.333 94 L HA 0.739 5.079 4.340 -0.000 0.000 0.280 94 L C -0.723 176.175 176.870 0.047 0.000 1.004 94 L CA -0.819 54.116 54.840 0.157 0.000 0.820 94 L CB 2.075 44.271 42.059 0.228 0.000 1.247 94 L HN 0.346 nan 8.230 nan 0.000 0.416 95 V N 1.986 121.886 119.914 -0.024 0.000 2.448 95 V HA 0.544 4.664 4.120 -0.000 0.000 0.295 95 V C -0.171 175.551 176.094 -0.620 0.000 1.025 95 V CA -0.278 61.909 62.300 -0.187 0.000 0.859 95 V CB 1.911 33.698 31.823 -0.060 0.000 0.988 95 V HN 0.809 nan 8.190 nan 0.000 0.431 96 S N 2.411 117.683 115.700 -0.712 0.000 2.548 96 S HA 0.365 4.835 4.470 -0.000 0.000 0.286 96 S C 0.744 174.903 174.600 -0.735 0.000 1.098 96 S CA -0.497 57.044 58.200 -1.100 0.000 0.930 96 S CB 2.003 64.610 63.200 -0.989 0.000 1.070 96 S HN 0.828 nan 8.310 nan 0.000 0.480 97 E N 1.613 121.231 120.200 -0.970 0.000 2.171 97 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 97 E C 0.698 177.104 176.600 -0.322 0.000 0.997 97 E CA 1.315 57.319 56.400 -0.659 0.000 0.810 97 E CB 0.107 29.565 29.700 -0.402 0.000 0.738 97 E HN 0.651 nan 8.360 nan 0.000 0.467 98 E N 0.649 120.695 120.200 -0.258 0.000 2.435 98 E HA 0.002 4.352 4.350 -0.000 0.000 0.195 98 E C -0.355 176.168 176.600 -0.128 0.000 1.029 98 E CA 0.410 56.721 56.400 -0.147 0.000 0.865 98 E CB -0.042 29.614 29.700 -0.074 0.000 0.833 98 E HN 0.262 nan 8.360 nan 0.000 0.510 99 D N 0.048 120.370 120.400 -0.131 0.000 2.391 99 D HA 0.119 4.759 4.640 -0.000 0.000 0.245 99 D C 0.767 177.064 176.300 -0.005 0.000 1.069 99 D CA -0.363 53.599 54.000 -0.063 0.000 0.831 99 D CB 2.153 42.931 40.800 -0.036 0.000 1.204 99 D HN -0.260 nan 8.370 nan 0.000 0.503 100 K N 1.315 121.660 120.400 -0.093 0.000 2.044 100 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 100 K C 0.176 176.680 176.600 -0.160 0.000 1.049 100 K CA 1.251 57.420 56.287 -0.197 0.000 0.927 100 K CB 0.163 32.417 32.500 -0.411 0.000 0.713 100 K HN 0.526 nan 8.250 nan 0.000 0.443 101 H N -1.274 117.857 119.070 0.102 0.000 2.616 101 H HA 0.363 4.919 4.556 -0.000 0.000 0.353 101 H C -0.683 174.653 175.328 0.013 0.000 1.170 101 H CA -0.578 55.500 56.048 0.050 0.000 1.212 101 H CB 1.527 31.304 29.762 0.025 0.000 1.653 101 H HN 0.251 nan 8.280 nan 0.000 0.537 102 A N 2.468 125.358 122.820 0.116 0.000 2.498 102 A HA 0.160 4.480 4.320 -0.000 0.000 0.239 102 A C 0.302 177.920 177.584 0.056 0.000 1.068 102 A CA -0.202 51.861 52.037 0.043 0.000 0.766 102 A CB -0.281 18.729 19.000 0.017 0.000 1.003 102 A HN 0.445 nan 8.150 nan 0.000 0.497 103 I N 3.782 124.377 120.570 0.042 0.000 2.325 103 I HA 0.150 4.320 4.170 -0.000 0.000 0.291 103 I C -0.124 176.012 176.117 0.032 0.000 1.019 103 I CA -0.374 60.951 61.300 0.042 0.000 1.302 103 I CB 0.755 38.786 38.000 0.051 0.000 1.401 103 I HN 0.339 nan 8.210 nan 0.000 0.485 104 I N 7.415 127.995 120.570 0.017 0.000 2.312 104 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 104 I C 0.465 176.582 176.117 -0.001 0.000 1.031 104 I CA -0.667 60.638 61.300 0.007 0.000 1.293 104 I CB 0.967 38.965 38.000 -0.003 0.000 1.403 104 I HN 0.099 nan 8.210 nan 0.000 0.484 105 V N 7.058 126.969 119.914 -0.004 0.000 2.655 105 V HA -0.037 4.083 4.120 -0.000 0.000 0.300 105 V C 0.912 176.981 176.094 -0.041 0.000 1.044 105 V CA -0.596 61.687 62.300 -0.028 0.000 1.095 105 V CB 0.034 31.834 31.823 -0.039 0.000 0.952 105 V HN 0.824 nan 8.190 nan 0.000 0.485 106 E N 6.102 126.269 120.200 -0.055 0.000 2.481 106 E HA -0.029 4.320 4.350 -0.000 0.000 0.263 106 E C -1.991 174.573 176.600 -0.059 0.000 0.992 106 E CA -1.044 55.325 56.400 -0.052 0.000 0.938 106 E CB -0.071 29.595 29.700 -0.057 0.000 0.933 106 E HN 0.393 nan 8.360 nan 0.000 0.453 107 P HA -0.221 nan 4.420 nan 0.000 0.216 107 P C 0.756 178.045 177.300 -0.017 0.000 1.153 107 P CA 1.243 64.331 63.100 -0.020 0.000 0.858 107 P CB 0.143 31.839 31.700 -0.007 0.000 0.789 108 E N -0.470 119.718 120.200 -0.021 0.000 2.409 108 E HA -0.097 4.253 4.350 -0.000 0.000 0.198 108 E C 1.004 177.568 176.600 -0.060 0.000 1.024 108 E CA 0.909 57.319 56.400 0.018 0.000 0.861 108 E CB -0.216 29.506 29.700 0.037 0.000 0.788 108 E HN 0.433 nan 8.360 nan 0.000 0.521 109 K N 0.445 120.699 120.400 -0.243 0.000 2.478 109 K HA 0.200 4.520 4.320 -0.000 0.000 0.205 109 K C 0.297 176.700 176.600 -0.328 0.000 1.033 109 K CA -0.207 55.701 56.287 -0.631 0.000 1.091 109 K CB 0.969 33.083 32.500 -0.643 0.000 0.844 109 K HN -0.162 nan 8.250 nan 0.000 0.507 110 R N 0.667 121.103 120.500 -0.107 0.000 2.308 110 R HA 0.259 4.599 4.340 -0.000 0.000 0.305 110 R C 0.214 176.533 176.300 0.032 0.000 1.053 110 R CA -0.103 55.979 56.100 -0.031 0.000 0.957 110 R CB 1.236 31.527 30.300 -0.014 0.000 1.022 110 R HN 0.164 nan 8.270 nan 0.000 0.461 111 G N 0.668 109.491 108.800 0.038 0.000 3.140 111 G HA2 0.173 4.133 3.960 -0.000 0.000 0.271 111 G HA3 0.173 4.133 3.960 -0.000 0.000 0.271 111 G C -0.118 174.781 174.900 -0.001 0.000 1.370 111 G CA -0.640 44.495 45.100 0.058 0.000 1.014 111 G HN 0.630 nan 8.290 nan 0.000 0.541 112 K N -1.244 119.101 120.400 -0.092 0.000 2.426 112 K HA 0.157 4.477 4.320 -0.000 0.000 0.193 112 K C -0.645 175.755 176.600 -0.334 0.000 1.028 112 K CA 0.224 56.358 56.287 -0.255 0.000 1.047 112 K CB 0.059 32.334 32.500 -0.376 0.000 0.821 112 K HN 0.336 nan 8.250 nan 0.000 0.513 113 Y N 1.016 121.345 120.300 0.049 0.000 2.387 113 Y HA 0.343 4.893 4.550 -0.000 0.000 0.330 113 Y C 0.055 176.003 175.900 0.081 0.000 1.133 113 Y CA -1.223 56.915 58.100 0.065 0.000 1.152 113 Y CB 1.805 40.296 38.460 0.051 0.000 1.215 113 Y HN -0.311 nan 8.280 nan 0.000 0.466 114 V N 3.718 123.813 119.914 0.302 0.000 2.459 114 V HA 0.534 4.653 4.120 -0.000 0.000 0.295 114 V C -0.757 175.511 176.094 0.289 0.000 1.029 114 V CA -0.889 61.561 62.300 0.250 0.000 0.874 114 V CB 1.560 33.524 31.823 0.234 0.000 0.985 114 V HN 0.508 nan 8.190 nan 0.000 0.438 115 V N 3.438 123.508 119.914 0.260 0.000 2.444 115 V HA 0.412 4.532 4.120 -0.000 0.000 0.294 115 V C -0.304 176.006 176.094 0.362 0.000 1.022 115 V CA -0.513 61.964 62.300 0.295 0.000 0.850 115 V CB 1.595 33.567 31.823 0.249 0.000 0.992 115 V HN 0.967 nan 8.190 nan 0.000 0.426 116 C N 6.227 125.738 119.300 0.352 0.000 2.329 116 C HA 0.911 5.371 4.460 -0.000 0.000 0.329 116 C C -0.239 174.985 174.990 0.390 0.000 1.275 116 C CA -0.816 58.378 59.018 0.293 0.000 1.726 116 C CB -0.318 27.622 27.740 0.333 0.000 2.291 116 C HN 0.875 nan 8.230 nan 0.000 0.514 117 F N 0.097 120.134 119.950 0.145 0.000 2.654 117 F HA 0.622 5.149 4.527 -0.000 0.000 0.308 117 F C -1.147 174.648 175.800 -0.009 0.000 1.108 117 F CA -0.988 57.094 58.000 0.137 0.000 0.957 117 F CB 1.083 40.159 39.000 0.128 0.000 1.309 117 F HN 0.323 nan 8.300 nan 0.000 0.446 118 D N 3.934 124.504 120.400 0.283 0.000 2.441 118 D HA 0.370 5.010 4.640 -0.000 0.000 0.231 118 D C -1.856 174.627 176.300 0.306 0.000 1.073 118 D CA -2.459 51.644 54.000 0.172 0.000 0.850 118 D CB 2.169 43.108 40.800 0.232 0.000 1.062 118 D HN 0.288 nan 8.370 nan 0.000 0.524 119 P HA -0.062 nan 4.420 nan 0.000 0.216 119 P C 0.440 177.878 177.300 0.230 0.000 1.153 119 P CA 0.376 63.671 63.100 0.325 0.000 0.848 119 P CB 0.843 32.723 31.700 0.299 0.000 0.787 120 L N 0.371 121.701 121.223 0.179 0.000 2.489 120 L HA 0.362 4.701 4.340 -0.000 0.000 0.257 120 L C -0.709 176.244 176.870 0.138 0.000 1.215 120 L CA -0.722 54.219 54.840 0.169 0.000 0.915 120 L CB 0.444 42.572 42.059 0.114 0.000 1.146 120 L HN -0.227 nan 8.230 nan 0.000 0.494 121 D N 2.446 122.935 120.400 0.148 0.000 2.425 121 D HA 0.353 4.993 4.640 -0.000 0.000 0.247 121 D C 1.090 177.442 176.300 0.087 0.000 1.147 121 D CA 1.503 55.569 54.000 0.109 0.000 0.879 121 D CB 1.245 42.100 40.800 0.091 0.000 1.179 121 D HN 0.846 nan 8.370 nan 0.000 0.456 122 G N 2.493 111.338 108.800 0.074 0.000 2.176 122 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.253 122 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.253 122 G C 1.120 176.058 174.900 0.063 0.000 0.979 122 G CA 0.798 45.935 45.100 0.061 0.000 0.641 122 G HN 0.626 nan 8.290 nan 0.000 0.530 123 S N 0.880 116.621 115.700 0.069 0.000 2.469 123 S HA -0.068 4.402 4.470 -0.000 0.000 0.238 123 S C 2.568 177.198 174.600 0.050 0.000 0.998 123 S CA 1.902 60.137 58.200 0.059 0.000 0.957 123 S CB -0.456 62.778 63.200 0.057 0.000 0.764 123 S HN 1.883 nan 8.310 nan 0.000 0.514 124 S N 2.700 118.432 115.700 0.053 0.000 2.387 124 S HA -0.200 4.270 4.470 -0.000 0.000 0.230 124 S C 1.645 176.275 174.600 0.050 0.000 1.035 124 S CA 1.482 59.713 58.200 0.051 0.000 1.014 124 S CB -1.056 62.181 63.200 0.061 0.000 0.836 124 S HN 0.750 nan 8.310 nan 0.000 0.466 125 N N 0.425 119.156 118.700 0.052 0.000 2.422 125 N HA 0.265 5.005 4.740 -0.000 0.000 0.181 125 N C 1.479 177.013 175.510 0.040 0.000 1.080 125 N CA 0.407 53.484 53.050 0.047 0.000 0.893 125 N CB -0.157 38.358 38.487 0.046 0.000 0.973 125 N HN 0.406 nan 8.380 nan 0.000 0.456 126 I N 1.364 121.959 120.570 0.041 0.000 2.761 126 I HA -0.268 3.902 4.170 -0.000 0.000 0.266 126 I C 0.989 177.126 176.117 0.033 0.000 1.239 126 I CA 1.093 62.415 61.300 0.038 0.000 1.451 126 I CB -0.004 38.019 38.000 0.038 0.000 1.096 126 I HN 0.100 nan 8.210 nan 0.000 0.465 127 D N 0.211 120.631 120.400 0.033 0.000 2.178 127 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 127 D C 1.972 178.288 176.300 0.027 0.000 0.980 127 D CA 1.513 55.532 54.000 0.032 0.000 0.842 127 D CB -0.185 40.634 40.800 0.032 0.000 0.948 127 D HN 0.602 nan 8.370 nan 0.000 0.472 128 C N -0.765 118.551 119.300 0.027 0.000 2.754 128 C HA 0.453 4.913 4.460 -0.000 0.000 0.276 128 C C 1.238 176.240 174.990 0.021 0.000 1.264 128 C CA -0.600 58.432 59.018 0.023 0.000 1.700 128 C CB -1.249 26.506 27.740 0.024 0.000 1.885 128 C HN 0.358 nan 8.230 nan 0.000 0.607 129 L N -0.661 120.576 121.223 0.023 0.000 3.898 129 L HA -0.141 4.199 4.340 -0.000 0.000 0.407 129 L C 0.533 177.419 176.870 0.026 0.000 1.207 129 L CA 0.182 55.036 54.840 0.024 0.000 0.931 129 L CB -2.212 39.858 42.059 0.017 0.000 2.014 129 L HN 0.485 nan 8.230 nan 0.000 0.858 130 V N 0.960 120.890 119.914 0.026 0.000 2.843 130 V HA 0.149 4.268 4.120 -0.000 0.000 0.305 130 V C 1.319 177.432 176.094 0.032 0.000 1.065 130 V CA 0.614 62.926 62.300 0.021 0.000 1.116 130 V CB 1.713 33.545 31.823 0.015 0.000 0.968 130 V HN 0.393 nan 8.190 nan 0.000 0.487 131 S N 5.033 120.748 115.700 0.025 0.000 2.593 131 S HA 0.223 4.693 4.470 -0.000 0.000 0.300 131 S C -0.124 174.508 174.600 0.053 0.000 1.267 131 S CA 0.156 58.381 58.200 0.041 0.000 1.065 131 S CB 0.465 63.668 63.200 0.005 0.000 0.807 131 S HN 1.039 nan 8.310 nan 0.000 0.499 132 V N 0.525 120.513 119.914 0.124 0.000 3.204 132 V HA 1.111 5.231 4.120 -0.000 0.000 0.316 132 V C 0.398 176.609 176.094 0.195 0.000 1.160 132 V CA -0.459 61.935 62.300 0.158 0.000 1.044 132 V CB 1.571 33.503 31.823 0.182 0.000 1.136 132 V HN 0.991 nan 8.190 nan 0.000 0.455 133 G N -0.871 108.044 108.800 0.193 0.000 2.559 133 G HA2 0.595 4.555 3.960 -0.000 0.000 0.291 133 G HA3 0.595 4.555 3.960 -0.000 0.000 0.291 133 G C -1.288 173.717 174.900 0.174 0.000 1.424 133 G CA -0.334 44.788 45.100 0.037 0.000 0.786 133 G HN 0.873 nan 8.290 nan 0.000 0.485 134 T N 0.973 115.603 114.554 0.126 0.000 2.809 134 T HA 0.607 4.957 4.350 -0.000 0.000 0.284 134 T C -0.105 174.758 174.700 0.272 0.000 0.992 134 T CA -0.124 62.122 62.100 0.244 0.000 0.957 134 T CB 0.911 69.948 68.868 0.282 0.000 0.942 134 T HN 0.437 nan 8.240 nan 0.000 0.439 135 I N 4.177 124.921 120.570 0.290 0.000 2.493 135 I HA 0.716 4.886 4.170 -0.000 0.000 0.298 135 I C -0.721 175.626 176.117 0.384 0.000 0.998 135 I CA -1.197 60.256 61.300 0.256 0.000 1.137 135 I CB 1.481 39.578 38.000 0.161 0.000 1.310 135 I HN 0.615 nan 8.210 nan 0.000 0.445 136 F N 2.105 122.145 119.950 0.150 0.000 2.613 136 F HA 0.924 5.451 4.527 -0.000 0.000 0.310 136 F C -0.407 175.423 175.800 0.051 0.000 1.085 136 F CA -1.000 57.082 58.000 0.136 0.000 0.945 136 F CB 1.537 40.571 39.000 0.056 0.000 1.298 136 F HN 0.429 nan 8.300 nan 0.000 0.455 137 G N 2.296 111.198 108.800 0.171 0.000 2.617 137 G HA2 0.689 4.649 3.960 -0.000 0.000 0.306 137 G HA3 0.689 4.649 3.960 -0.000 0.000 0.306 137 G C -1.893 172.972 174.900 -0.058 0.000 1.360 137 G CA -0.933 44.113 45.100 -0.090 0.000 0.983 137 G HN 0.782 nan 8.290 nan 0.000 0.496 138 I N 1.560 121.987 120.570 -0.238 0.000 2.418 138 I HA 0.398 4.568 4.170 -0.000 0.000 0.287 138 I C -1.058 174.884 176.117 -0.291 0.000 1.008 138 I CA -0.779 60.438 61.300 -0.137 0.000 1.104 138 I CB 1.783 39.738 38.000 -0.075 0.000 1.264 138 I HN 0.383 nan 8.210 nan 0.000 0.438 139 Y N 4.095 124.465 120.300 0.116 0.000 2.549 139 Y HA 0.568 5.118 4.550 -0.000 0.000 0.339 139 Y C 0.224 176.273 175.900 0.247 0.000 1.053 139 Y CA -0.860 57.315 58.100 0.124 0.000 1.105 139 Y CB 1.494 39.997 38.460 0.072 0.000 1.258 139 Y HN 0.432 nan 8.280 nan 0.000 0.478 140 R N 2.014 122.727 120.500 0.354 0.000 2.357 140 R HA 0.222 4.562 4.340 -0.000 0.000 0.296 140 R C -0.340 176.008 176.300 0.080 0.000 1.052 140 R CA -0.776 55.406 56.100 0.138 0.000 0.988 140 R CB 0.656 30.975 30.300 0.031 0.000 1.025 140 R HN 0.680 nan 8.270 nan 0.000 0.469 141 K N 3.636 124.035 120.400 -0.003 0.000 2.453 141 K HA -0.093 4.227 4.320 -0.000 0.000 0.280 141 K C 0.596 177.182 176.600 -0.024 0.000 1.045 141 K CA 0.243 56.523 56.287 -0.011 0.000 1.059 141 K CB 0.733 33.215 32.500 -0.031 0.000 0.901 141 K HN 0.468 nan 8.250 nan 0.000 0.475 142 K N 2.367 122.759 120.400 -0.013 0.000 2.242 142 K HA 0.004 4.324 4.320 -0.000 0.000 0.200 142 K C 0.369 176.958 176.600 -0.018 0.000 1.050 142 K CA 0.313 56.593 56.287 -0.011 0.000 0.981 142 K CB 0.218 32.715 32.500 -0.006 0.000 0.795 142 K HN 0.590 nan 8.250 nan 0.000 0.477 143 S N 0.474 116.161 115.700 -0.022 0.000 2.585 143 S HA 0.029 4.498 4.470 -0.000 0.000 0.273 143 S C 1.189 175.776 174.600 -0.021 0.000 1.339 143 S CA 0.257 58.444 58.200 -0.021 0.000 1.028 143 S CB 1.147 64.334 63.200 -0.023 0.000 0.906 143 S HN 0.483 nan 8.310 nan 0.000 0.528 144 T N 0.683 115.226 114.554 -0.018 0.000 3.037 144 T HA 0.162 4.512 4.350 -0.000 0.000 0.252 144 T C 0.389 175.080 174.700 -0.015 0.000 1.073 144 T CA -0.104 61.986 62.100 -0.017 0.000 1.091 144 T CB -0.353 68.507 68.868 -0.013 0.000 0.935 144 T HN 0.520 nan 8.240 nan 0.000 0.488 145 D N 2.181 122.572 120.400 -0.015 0.000 2.303 145 D HA 0.146 4.786 4.640 -0.000 0.000 0.233 145 D C 0.380 176.671 176.300 -0.015 0.000 1.313 145 D CA 0.355 54.346 54.000 -0.015 0.000 0.883 145 D CB 0.199 40.989 40.800 -0.016 0.000 1.220 145 D HN 0.369 nan 8.370 nan 0.000 0.490 146 E N 0.740 120.932 120.200 -0.014 0.000 2.452 146 E HA 0.072 4.422 4.350 -0.000 0.000 0.261 146 E C -2.169 174.422 176.600 -0.015 0.000 0.987 146 E CA -0.978 55.414 56.400 -0.014 0.000 0.926 146 E CB 0.401 30.092 29.700 -0.014 0.000 0.934 146 E HN 0.115 nan 8.360 nan 0.000 0.452 147 P HA 0.042 nan 4.420 nan 0.000 0.268 147 P C -1.132 176.161 177.300 -0.012 0.000 1.205 147 P CA -0.025 63.068 63.100 -0.012 0.000 0.771 147 P CB 0.927 32.623 31.700 -0.008 0.000 0.858 148 S N 0.361 116.053 115.700 -0.013 0.000 2.611 148 S HA 0.238 4.707 4.470 -0.000 0.000 0.268 148 S C 0.839 175.429 174.600 -0.017 0.000 1.156 148 S CA -0.715 57.475 58.200 -0.015 0.000 0.817 148 S CB 0.898 64.085 63.200 -0.021 0.000 1.122 148 S HN 0.194 nan 8.310 nan 0.000 0.466 149 E N 1.682 121.873 120.200 -0.016 0.000 2.217 149 E HA -0.291 4.059 4.350 -0.000 0.000 0.219 149 E C 1.576 178.154 176.600 -0.036 0.000 1.070 149 E CA 2.614 59.001 56.400 -0.020 0.000 0.889 149 E CB -0.664 29.028 29.700 -0.015 0.000 0.768 149 E HN 0.741 nan 8.360 nan 0.000 0.465 150 K N 0.414 120.791 120.400 -0.037 0.000 2.107 150 K HA -0.234 4.085 4.320 -0.000 0.000 0.211 150 K C 1.650 178.208 176.600 -0.069 0.000 1.049 150 K CA 1.689 57.946 56.287 -0.049 0.000 0.927 150 K CB -0.343 32.133 32.500 -0.040 0.000 0.714 150 K HN 0.213 nan 8.250 nan 0.000 0.452 151 D N 0.576 120.942 120.400 -0.057 0.000 2.263 151 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 151 D C 1.722 177.954 176.300 -0.114 0.000 0.971 151 D CA 1.148 55.108 54.000 -0.067 0.000 0.867 151 D CB -0.008 40.776 40.800 -0.027 0.000 0.929 151 D HN 0.342 nan 8.370 nan 0.000 0.492 152 A N 0.292 123.051 122.820 -0.101 0.000 2.123 152 A HA 0.056 4.376 4.320 -0.000 0.000 0.214 152 A C 1.653 179.092 177.584 -0.242 0.000 1.152 152 A CA 0.053 52.009 52.037 -0.135 0.000 0.728 152 A CB -0.183 18.795 19.000 -0.038 0.000 0.814 152 A HN 0.163 nan 8.150 nan 0.000 0.464 153 L N 1.153 122.258 121.223 -0.197 0.000 2.955 153 L HA 0.120 4.460 4.340 -0.000 0.000 0.238 153 L C -0.165 176.573 176.870 -0.221 0.000 1.359 153 L CA -0.067 54.668 54.840 -0.176 0.000 1.214 153 L CB -0.554 41.442 42.059 -0.105 0.000 1.600 153 L HN 0.489 nan 8.230 nan 0.000 0.442 154 Q N 1.635 121.190 119.800 -0.408 0.000 2.222 154 Q HA 0.372 4.711 4.340 -0.000 0.000 0.252 154 Q C -2.149 173.719 176.000 -0.219 0.000 0.926 154 Q CA -2.043 53.538 55.803 -0.371 0.000 0.899 154 Q CB 1.456 29.843 28.738 -0.586 0.000 1.250 154 Q HN 0.067 nan 8.270 nan 0.000 0.441 155 P HA -0.069 nan 4.420 nan 0.000 0.269 155 P C 0.425 177.827 177.300 0.169 0.000 1.215 155 P CA 0.178 63.303 63.100 0.041 0.000 0.780 155 P CB 0.603 32.328 31.700 0.042 0.000 0.898 156 G N 2.678 111.589 108.800 0.184 0.000 2.485 156 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.221 156 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.221 156 G C 1.527 176.561 174.900 0.223 0.000 1.115 156 G CA 0.217 45.454 45.100 0.228 0.000 0.751 156 G HN 0.468 nan 8.290 nan 0.000 0.567 157 R N 0.272 120.886 120.500 0.191 0.000 2.200 157 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 157 R C 1.531 177.949 176.300 0.196 0.000 1.127 157 R CA 1.015 57.225 56.100 0.183 0.000 0.989 157 R CB -0.293 30.081 30.300 0.124 0.000 0.869 157 R HN 0.298 nan 8.270 nan 0.000 0.459 158 N N 0.500 119.339 118.700 0.230 0.000 2.461 158 N HA 0.040 4.780 4.740 -0.000 0.000 0.188 158 N C 0.339 175.980 175.510 0.218 0.000 1.134 158 N CA 0.149 53.347 53.050 0.247 0.000 0.878 158 N CB 0.037 38.681 38.487 0.262 0.000 0.972 158 N HN 0.106 nan 8.380 nan 0.000 0.456 159 L N 0.432 121.653 121.223 -0.003 0.000 2.578 159 L HA -0.061 4.279 4.340 -0.000 0.000 0.279 159 L C 1.477 178.164 176.870 -0.305 0.000 1.227 159 L CA -0.127 54.406 54.840 -0.512 0.000 0.900 159 L CB 0.796 42.244 42.059 -1.018 0.000 1.144 159 L HN -0.063 nan 8.230 nan 0.000 0.496 160 V N 3.059 122.823 119.914 -0.249 0.000 2.575 160 V HA 0.200 4.320 4.120 -0.000 0.000 0.242 160 V C 0.697 176.725 176.094 -0.110 0.000 1.045 160 V CA 1.317 63.581 62.300 -0.061 0.000 1.065 160 V CB 0.484 32.342 31.823 0.058 0.000 0.717 160 V HN 0.869 nan 8.190 nan 0.000 0.467 161 A N -1.146 121.514 122.820 -0.267 0.000 2.594 161 A HA 0.920 5.240 4.320 -0.000 0.000 0.295 161 A C -0.950 176.447 177.584 -0.312 0.000 1.071 161 A CA 0.151 52.089 52.037 -0.164 0.000 0.685 161 A CB 1.792 20.785 19.000 -0.013 0.000 1.285 161 A HN 0.746 nan 8.150 nan 0.000 0.405 162 A N -0.255 122.416 122.820 -0.248 0.000 2.601 162 A HA 1.031 5.351 4.320 -0.000 0.000 0.291 162 A C -0.072 177.142 177.584 -0.616 0.000 1.075 162 A CA 0.178 51.935 52.037 -0.466 0.000 0.671 162 A CB 0.933 19.663 19.000 -0.449 0.000 1.277 162 A HN 2.784 nan 8.150 nan 0.000 0.417 163 G N -1.212 106.869 108.800 -1.199 0.000 2.360 163 G HA2 0.663 4.623 3.960 -0.000 0.000 0.276 163 G HA3 0.663 4.623 3.960 -0.000 0.000 0.276 163 G C -1.500 172.943 174.900 -0.761 0.000 1.256 163 G CA 0.442 45.024 45.100 -0.863 0.000 0.890 163 G HN 2.260 nan 8.290 nan 0.000 0.486 164 Y N -2.252 117.841 120.300 -0.345 0.000 2.609 164 Y HA 0.854 5.404 4.550 -0.000 0.000 0.336 164 Y C -0.246 175.642 175.900 -0.021 0.000 1.129 164 Y CA -1.340 56.703 58.100 -0.095 0.000 1.040 164 Y CB 1.288 39.670 38.460 -0.131 0.000 1.310 164 Y HN 1.348 nan 8.280 nan 0.000 0.460 165 A N 2.388 125.264 122.820 0.093 0.000 2.288 165 A HA 0.670 4.990 4.320 -0.000 0.000 0.320 165 A C -1.686 175.686 177.584 -0.353 0.000 1.217 165 A CA -0.667 51.272 52.037 -0.164 0.000 0.840 165 A CB 0.969 19.841 19.000 -0.213 0.000 1.179 165 A HN 0.821 nan 8.150 nan 0.000 0.504 166 L N 3.037 124.083 121.223 -0.295 0.000 2.275 166 L HA 0.592 4.932 4.340 -0.000 0.000 0.288 166 L C -1.407 175.208 176.870 -0.425 0.000 1.046 166 L CA -0.226 54.419 54.840 -0.324 0.000 0.805 166 L CB 0.460 42.397 42.059 -0.203 0.000 1.193 166 L HN 0.567 nan 8.230 nan 0.000 0.426 167 Y N 5.348 125.672 120.300 0.040 0.000 2.931 167 Y HA 0.618 5.168 4.550 -0.000 0.000 0.330 167 Y C 0.892 176.799 175.900 0.011 0.000 1.115 167 Y CA -0.318 57.800 58.100 0.031 0.000 1.283 167 Y CB 0.326 38.808 38.460 0.036 0.000 1.215 167 Y HN 0.718 nan 8.280 nan 0.000 0.534 168 G N 0.567 109.414 108.800 0.078 0.000 3.075 168 G HA2 0.144 4.104 3.960 -0.000 0.000 0.156 168 G HA3 0.144 4.104 3.960 -0.000 0.000 0.156 168 G C 1.147 176.080 174.900 0.055 0.000 1.403 168 G CA 0.055 45.184 45.100 0.047 0.000 1.033 168 G HN 0.435 nan 8.290 nan 0.000 0.589 169 S N -0.371 115.352 115.700 0.038 0.000 2.368 169 S HA 0.274 4.743 4.470 -0.000 0.000 0.225 169 S C 1.130 175.754 174.600 0.039 0.000 1.030 169 S CA 1.238 59.460 58.200 0.036 0.000 0.999 169 S CB -0.375 62.844 63.200 0.032 0.000 0.844 169 S HN 1.140 nan 8.310 nan 0.000 0.459 170 A N 0.581 123.424 122.820 0.039 0.000 2.386 170 A HA 0.708 5.028 4.320 -0.000 0.000 0.308 170 A C -0.317 177.300 177.584 0.055 0.000 1.128 170 A CA -0.689 51.374 52.037 0.042 0.000 0.789 170 A CB 1.124 20.144 19.000 0.034 0.000 1.325 170 A HN 0.199 nan 8.150 nan 0.000 0.437 171 T N 1.810 116.411 114.554 0.077 0.000 2.767 171 T HA 0.528 4.878 4.350 -0.000 0.000 0.288 171 T C -0.234 174.536 174.700 0.118 0.000 0.963 171 T CA 0.180 62.349 62.100 0.114 0.000 1.019 171 T CB 0.235 69.236 68.868 0.222 0.000 0.923 171 T HN 0.629 nan 8.240 nan 0.000 0.468 172 M N 4.387 124.023 119.600 0.059 0.000 2.530 172 M HA 0.712 5.192 4.480 -0.000 0.000 0.307 172 M C -2.050 174.256 176.300 0.010 0.000 1.161 172 M CA -1.083 54.263 55.300 0.077 0.000 0.903 172 M CB 2.016 34.573 32.600 -0.071 0.000 1.711 172 M HN 0.552 nan 8.290 nan 0.000 0.451 173 L N 4.490 125.716 121.223 0.006 0.000 2.325 173 L HA 0.677 5.017 4.340 -0.000 0.000 0.281 173 L C -1.668 175.096 176.870 -0.177 0.000 1.004 173 L CA -0.663 54.039 54.840 -0.231 0.000 0.823 173 L CB 1.895 43.540 42.059 -0.689 0.000 1.236 173 L HN 0.595 nan 8.230 nan 0.000 0.415 174 V N 5.978 125.632 119.914 -0.434 0.000 2.370 174 V HA 0.396 4.516 4.120 -0.000 0.000 0.279 174 V C -0.431 175.484 176.094 -0.299 0.000 1.029 174 V CA -0.493 61.534 62.300 -0.455 0.000 0.870 174 V CB 1.504 32.758 31.823 -0.950 0.000 0.984 174 V HN 0.556 nan 8.190 nan 0.000 0.451 175 L N 5.649 126.840 121.223 -0.052 0.000 2.349 175 L HA 0.899 5.239 4.340 -0.000 0.000 0.278 175 L C 0.031 176.936 176.870 0.058 0.000 0.996 175 L CA -0.249 54.617 54.840 0.042 0.000 0.825 175 L CB 1.411 43.552 42.059 0.137 0.000 1.243 175 L HN 0.669 nan 8.230 nan 0.000 0.412 176 A N 6.665 129.524 122.820 0.065 0.000 2.287 176 A HA 0.874 5.194 4.320 -0.000 0.000 0.317 176 A C -0.525 177.230 177.584 0.285 0.000 1.220 176 A CA -0.501 51.614 52.037 0.129 0.000 0.835 176 A CB 0.692 19.760 19.000 0.114 0.000 1.180 176 A HN 0.845 nan 8.150 nan 0.000 0.500 177 M N 0.533 120.270 119.600 0.228 0.000 2.970 177 M HA 0.282 4.762 4.480 -0.000 0.000 0.284 177 M C 0.285 176.682 176.300 0.162 0.000 1.254 177 M CA -0.554 54.899 55.300 0.255 0.000 0.744 177 M CB 1.145 33.860 32.600 0.191 0.000 1.758 177 M HN 0.736 nan 8.290 nan 0.000 0.428 178 D N 0.264 120.753 120.400 0.147 0.000 2.178 178 D HA -0.130 4.509 4.640 -0.000 0.000 0.201 178 D C 1.732 178.065 176.300 0.054 0.000 0.980 178 D CA 1.675 55.727 54.000 0.086 0.000 0.842 178 D CB 0.123 40.975 40.800 0.086 0.000 0.948 178 D HN 0.652 nan 8.370 nan 0.000 0.472 179 C N -1.189 118.158 119.300 0.078 0.000 2.511 179 C HA 0.587 5.047 4.460 -0.000 0.000 0.277 179 C C 1.308 176.347 174.990 0.083 0.000 1.451 179 C CA 0.010 59.077 59.018 0.081 0.000 1.735 179 C CB -1.378 26.425 27.740 0.105 0.000 1.704 179 C HN 0.390 nan 8.230 nan 0.000 0.571 180 G N -0.351 108.482 108.800 0.056 0.000 2.409 180 G HA2 0.171 4.131 3.960 -0.000 0.000 0.421 180 G HA3 0.171 4.131 3.960 -0.000 0.000 0.421 180 G C -1.017 173.897 174.900 0.024 0.000 1.259 180 G CA -0.302 44.808 45.100 0.017 0.000 1.011 180 G HN 0.772 nan 8.290 nan 0.000 0.497 181 V N 1.002 120.906 119.914 -0.017 0.000 2.439 181 V HA 0.611 4.731 4.120 -0.000 0.000 0.282 181 V C 0.206 176.247 176.094 -0.087 0.000 1.039 181 V CA -0.575 61.703 62.300 -0.037 0.000 0.913 181 V CB 1.346 33.137 31.823 -0.054 0.000 0.983 181 V HN 0.695 nan 8.190 nan 0.000 0.460 182 N N 2.313 120.935 118.700 -0.131 0.000 2.258 182 N HA 0.612 5.352 4.740 -0.000 0.000 0.299 182 N C -1.292 173.959 175.510 -0.432 0.000 1.047 182 N CA -0.432 52.396 53.050 -0.371 0.000 0.814 182 N CB 1.809 39.912 38.487 -0.640 0.000 1.413 182 N HN 0.628 nan 8.380 nan 0.000 0.478 183 C N 2.088 121.042 119.300 -0.577 0.000 2.322 183 C HA 0.547 5.007 4.460 -0.000 0.000 0.324 183 C C -0.984 173.666 174.990 -0.566 0.000 1.284 183 C CA -0.829 57.956 59.018 -0.387 0.000 1.606 183 C CB -1.192 26.449 27.740 -0.166 0.000 2.251 183 C HN 0.600 nan 8.230 nan 0.000 0.502 184 F N 3.057 122.939 119.950 -0.114 0.000 2.449 184 F HA 0.526 5.052 4.527 -0.000 0.000 0.342 184 F C 0.228 176.120 175.800 0.153 0.000 1.127 184 F CA -0.854 57.145 58.000 -0.001 0.000 0.975 184 F CB 1.081 40.068 39.000 -0.022 0.000 1.146 184 F HN 0.398 nan 8.300 nan 0.000 0.444 185 M N 4.172 123.926 119.600 0.258 0.000 2.185 185 M HA 0.382 4.862 4.480 -0.000 0.000 0.357 185 M C -0.990 175.420 176.300 0.184 0.000 1.260 185 M CA -0.726 54.691 55.300 0.194 0.000 1.124 185 M CB 0.731 33.380 32.600 0.083 0.000 1.600 185 M HN 0.535 nan 8.290 nan 0.000 0.467 186 L N 5.578 126.832 121.223 0.052 0.000 2.315 186 L HA 0.295 4.635 4.340 -0.000 0.000 0.283 186 L C -0.729 176.049 176.870 -0.154 0.000 1.089 186 L CA 0.355 54.999 54.840 -0.327 0.000 0.833 186 L CB 0.153 41.879 42.059 -0.556 0.000 1.170 186 L HN 0.628 nan 8.230 nan 0.000 0.442 187 D N 7.644 127.956 120.400 -0.146 0.000 2.411 187 D HA 0.240 4.880 4.640 -0.000 0.000 0.225 187 D C -1.793 174.445 176.300 -0.104 0.000 1.156 187 D CA -2.089 51.861 54.000 -0.082 0.000 0.874 187 D CB 1.524 42.294 40.800 -0.049 0.000 1.034 187 D HN 0.413 nan 8.370 nan 0.000 0.502 188 P HA -0.078 nan 4.420 nan 0.000 0.226 188 P C 1.008 178.273 177.300 -0.058 0.000 1.153 188 P CA 0.473 63.526 63.100 -0.078 0.000 0.777 188 P CB 0.277 31.946 31.700 -0.051 0.000 0.794 189 A N 0.732 123.525 122.820 -0.045 0.000 1.969 189 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 189 A C 2.039 179.601 177.584 -0.036 0.000 1.169 189 A CA 1.536 53.554 52.037 -0.033 0.000 0.635 189 A CB -1.135 17.851 19.000 -0.023 0.000 0.810 189 A HN 0.402 nan 8.150 nan 0.000 0.445 190 I N -5.757 114.786 120.570 -0.045 0.000 4.240 190 I HA 0.500 4.670 4.170 -0.000 0.000 0.331 190 I C 0.968 177.049 176.117 -0.060 0.000 1.381 190 I CA 0.250 61.525 61.300 -0.042 0.000 1.136 190 I CB 0.038 38.021 38.000 -0.028 0.000 1.137 190 I HN 0.269 nan 8.210 nan 0.000 0.411 191 G N 2.300 111.045 108.800 -0.092 0.000 2.350 191 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.298 191 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.298 191 G C -0.346 174.464 174.900 -0.149 0.000 1.037 191 G CA 0.857 45.879 45.100 -0.130 0.000 1.074 191 G HN 0.696 nan 8.290 nan 0.000 0.511 192 E N -0.980 119.113 120.200 -0.177 0.000 2.290 192 E HA 0.664 5.014 4.350 -0.000 0.000 0.274 192 E C -0.477 176.027 176.600 -0.159 0.000 0.889 192 E CA -1.009 55.319 56.400 -0.120 0.000 0.760 192 E CB 0.699 30.384 29.700 -0.025 0.000 1.206 192 E HN 0.078 nan 8.360 nan 0.000 0.419 193 F N 4.208 124.168 119.950 0.017 0.000 2.472 193 F HA 0.300 4.827 4.527 -0.000 0.000 0.364 193 F C 0.161 176.047 175.800 0.143 0.000 1.090 193 F CA -0.251 57.786 58.000 0.061 0.000 1.188 193 F CB 0.502 39.490 39.000 -0.019 0.000 1.105 193 F HN 0.308 nan 8.300 nan 0.000 0.536 194 I N 5.250 126.017 120.570 0.328 0.000 2.354 194 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 194 I C -0.334 175.897 176.117 0.191 0.000 0.989 194 I CA -1.040 60.397 61.300 0.229 0.000 1.188 194 I CB 1.398 39.460 38.000 0.103 0.000 1.342 194 I HN 0.317 nan 8.210 nan 0.000 0.457 195 L N 8.336 129.620 121.223 0.102 0.000 2.500 195 L HA 0.108 4.448 4.340 -0.000 0.000 0.272 195 L C 0.777 177.530 176.870 -0.195 0.000 1.149 195 L CA 0.662 55.331 54.840 -0.285 0.000 0.897 195 L CB 0.668 42.562 42.059 -0.274 0.000 1.178 195 L HN 0.553 nan 8.230 nan 0.000 0.473 196 V N 0.045 119.809 119.914 -0.250 0.000 3.371 196 V HA 0.481 4.601 4.120 -0.000 0.000 0.246 196 V C -0.036 175.970 176.094 -0.148 0.000 1.303 196 V CA 0.091 62.309 62.300 -0.137 0.000 1.156 196 V CB 0.228 32.011 31.823 -0.066 0.000 0.929 196 V HN 0.707 nan 8.190 nan 0.000 0.459 197 D N 1.535 121.803 120.400 -0.220 0.000 2.549 197 D HA 0.533 5.173 4.640 -0.000 0.000 0.251 197 D C -0.816 175.336 176.300 -0.248 0.000 1.153 197 D CA -0.207 53.685 54.000 -0.179 0.000 0.861 197 D CB 1.796 42.519 40.800 -0.128 0.000 1.207 197 D HN 0.342 nan 8.370 nan 0.000 0.543 198 K N 1.378 121.671 120.400 -0.179 0.000 2.138 198 K HA 0.309 4.629 4.320 -0.000 0.000 0.263 198 K C -0.377 176.162 176.600 -0.102 0.000 0.965 198 K CA -0.831 55.355 56.287 -0.169 0.000 0.868 198 K CB 1.179 33.620 32.500 -0.098 0.000 1.083 198 K HN 0.358 nan 8.250 nan 0.000 0.443 199 D N 1.332 121.682 120.400 -0.083 0.000 2.704 199 D HA -0.153 4.487 4.640 -0.000 0.000 0.232 199 D C -0.723 175.550 176.300 -0.045 0.000 1.183 199 D CA 0.367 54.345 54.000 -0.037 0.000 0.647 199 D CB -0.731 40.066 40.800 -0.005 0.000 1.013 199 D HN 0.202 nan 8.370 nan 0.000 0.415 200 V N 1.860 121.736 119.914 -0.063 0.000 2.655 200 V HA 0.079 4.199 4.120 -0.000 0.000 0.300 200 V C 0.963 177.033 176.094 -0.039 0.000 1.044 200 V CA 0.383 62.650 62.300 -0.054 0.000 1.095 200 V CB 1.269 33.054 31.823 -0.063 0.000 0.952 200 V HN 0.099 nan 8.190 nan 0.000 0.485 201 K N 4.509 124.891 120.400 -0.029 0.000 2.345 201 K HA 0.529 4.849 4.320 -0.000 0.000 0.255 201 K C -0.455 176.136 176.600 -0.015 0.000 0.934 201 K CA -0.759 55.516 56.287 -0.021 0.000 0.801 201 K CB 2.709 35.200 32.500 -0.016 0.000 1.137 201 K HN 0.609 nan 8.250 nan 0.000 0.424 202 I N 2.100 122.664 120.570 -0.010 0.000 2.696 202 I HA 0.006 4.176 4.170 -0.000 0.000 0.284 202 I C 0.329 176.451 176.117 0.008 0.000 1.129 202 I CA -0.135 61.165 61.300 -0.001 0.000 1.410 202 I CB 0.605 38.608 38.000 0.005 0.000 1.399 202 I HN 0.354 nan 8.210 nan 0.000 0.579 203 K N 6.036 126.445 120.400 0.015 0.000 2.485 203 K HA -0.085 4.235 4.320 -0.000 0.000 0.277 203 K C 0.960 177.577 176.600 0.028 0.000 0.990 203 K CA 0.154 56.452 56.287 0.018 0.000 0.994 203 K CB 0.528 33.039 32.500 0.018 0.000 0.906 203 K HN 0.511 nan 8.250 nan 0.000 0.488 204 K N 2.172 122.588 120.400 0.027 0.000 2.089 204 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 204 K C 0.130 176.765 176.600 0.059 0.000 1.048 204 K CA 1.712 58.022 56.287 0.038 0.000 0.926 204 K CB 0.176 32.696 32.500 0.032 0.000 0.714 204 K HN 0.396 nan 8.250 nan 0.000 0.448 205 K N -0.999 119.436 120.400 0.058 0.000 2.525 205 K HA 0.301 4.621 4.320 -0.000 0.000 0.254 205 K C -0.804 175.827 176.600 0.052 0.000 0.934 205 K CA -0.588 55.751 56.287 0.087 0.000 0.802 205 K CB 2.027 34.586 32.500 0.099 0.000 1.295 205 K HN 0.196 nan 8.250 nan 0.000 0.433 206 G N 1.393 110.234 108.800 0.067 0.000 2.857 206 G HA2 0.400 4.359 3.960 -0.000 0.000 0.217 206 G HA3 0.400 4.359 3.960 -0.000 0.000 0.217 206 G C -0.411 174.296 174.900 -0.322 0.000 1.357 206 G CA -0.377 44.700 45.100 -0.037 0.000 1.033 206 G HN 0.591 nan 8.290 nan 0.000 0.571 207 K N -1.209 118.900 120.400 -0.486 0.000 2.603 207 K HA 0.315 4.634 4.320 -0.000 0.000 0.195 207 K C -0.726 175.528 176.600 -0.577 0.000 1.213 207 K CA 0.011 55.735 56.287 -0.939 0.000 1.084 207 K CB 0.868 33.097 32.500 -0.451 0.000 0.981 207 K HN 0.254 nan 8.250 nan 0.000 0.577 208 I N 1.337 121.816 120.570 -0.152 0.000 2.608 208 I HA 0.337 4.507 4.170 -0.000 0.000 0.295 208 I C -0.979 175.371 176.117 0.389 0.000 1.049 208 I CA -1.316 60.056 61.300 0.120 0.000 1.063 208 I CB 1.510 39.553 38.000 0.072 0.000 1.248 208 I HN -0.023 nan 8.210 nan 0.000 0.424 209 Y N 2.922 123.413 120.300 0.318 0.000 2.485 209 Y HA 0.814 5.364 4.550 -0.000 0.000 0.345 209 Y C -0.632 175.388 175.900 0.200 0.000 0.998 209 Y CA -1.267 56.991 58.100 0.263 0.000 1.059 209 Y CB 1.878 40.459 38.460 0.203 0.000 1.234 209 Y HN 0.390 nan 8.280 nan 0.000 0.461 210 S N 5.194 121.079 115.700 0.309 0.000 2.789 210 S HA 0.751 5.221 4.470 -0.000 0.000 0.286 210 S C -1.414 173.293 174.600 0.177 0.000 1.153 210 S CA -0.636 57.741 58.200 0.294 0.000 1.084 210 S CB -0.164 63.308 63.200 0.453 0.000 1.036 210 S HN 1.028 nan 8.310 nan 0.000 0.484 211 L N 2.340 123.555 121.223 -0.012 0.000 2.710 211 L HA 0.708 5.048 4.340 -0.000 0.000 0.260 211 L C -1.171 175.131 176.870 -0.945 0.000 0.993 211 L CA -1.086 53.459 54.840 -0.491 0.000 0.877 211 L CB 1.586 43.447 42.059 -0.330 0.000 1.461 211 L HN 0.428 nan 8.230 nan 0.000 0.413 212 N N 1.467 119.433 118.700 -1.222 0.000 2.402 212 N HA 0.122 4.862 4.740 -0.000 0.000 0.259 212 N C 0.254 175.696 175.510 -0.113 0.000 1.167 212 N CA 0.250 52.864 53.050 -0.728 0.000 0.949 212 N CB 0.709 38.967 38.487 -0.381 0.000 1.212 212 N HN 0.811 nan 8.380 nan 0.000 0.493 213 E N 1.614 121.777 120.200 -0.061 0.000 2.481 213 E HA 0.010 4.359 4.350 -0.000 0.000 0.195 213 E C 1.375 177.895 176.600 -0.133 0.000 1.047 213 E CA 0.057 56.500 56.400 0.071 0.000 0.867 213 E CB 0.225 29.999 29.700 0.122 0.000 0.858 213 E HN 0.721 nan 8.360 nan 0.000 0.513 214 G N 0.290 108.975 108.800 -0.191 0.000 2.535 214 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 214 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 214 G C 0.802 175.431 174.900 -0.451 0.000 1.122 214 G CA 0.319 45.243 45.100 -0.294 0.000 0.769 214 G HN 0.240 nan 8.290 nan 0.000 0.549 215 Y N 0.643 120.715 120.300 -0.380 0.000 2.461 215 Y HA 0.404 4.954 4.550 -0.000 0.000 0.277 215 Y C 2.533 177.725 175.900 -1.180 0.000 1.182 215 Y CA -0.561 57.209 58.100 -0.549 0.000 1.276 215 Y CB -0.038 38.235 38.460 -0.311 0.000 1.087 215 Y HN 0.226 nan 8.280 nan 0.000 0.519 216 A N 0.611 122.824 122.820 -1.012 0.000 1.940 216 A HA -0.337 3.983 4.320 -0.000 0.000 0.221 216 A C 2.341 179.635 177.584 -0.483 0.000 1.190 216 A CA 2.215 53.709 52.037 -0.906 0.000 0.647 216 A CB -0.510 18.302 19.000 -0.312 0.000 0.821 216 A HN 0.443 nan 8.150 nan 0.000 0.457 217 K N -1.109 119.113 120.400 -0.296 0.000 2.209 217 K HA -0.170 4.149 4.320 -0.000 0.000 0.204 217 K C 0.410 176.965 176.600 -0.077 0.000 1.048 217 K CA 1.586 57.793 56.287 -0.132 0.000 0.940 217 K CB -0.089 32.355 32.500 -0.092 0.000 0.729 217 K HN 0.448 nan 8.250 nan 0.000 0.451 218 D N -0.559 119.782 120.400 -0.099 0.000 2.379 218 D HA 0.018 4.658 4.640 -0.000 0.000 0.208 218 D C -0.122 176.261 176.300 0.138 0.000 1.065 218 D CA 0.039 54.055 54.000 0.026 0.000 0.848 218 D CB 0.120 40.968 40.800 0.080 0.000 0.949 218 D HN -0.030 nan 8.370 nan 0.000 0.509 219 F N 2.347 122.323 119.950 0.043 0.000 2.563 219 F HA 0.076 4.603 4.527 -0.000 0.000 0.363 219 F C 1.294 177.099 175.800 0.008 0.000 1.123 219 F CA -1.539 56.475 58.000 0.023 0.000 1.307 219 F CB -0.011 39.000 39.000 0.019 0.000 1.115 219 F HN -0.103 nan 8.300 nan 0.000 0.592 220 D N 3.740 124.260 120.400 0.200 0.000 2.362 220 D HA 0.169 4.809 4.640 -0.000 0.000 0.242 220 D C -2.214 174.083 176.300 -0.005 0.000 1.132 220 D CA -1.350 52.694 54.000 0.073 0.000 0.907 220 D CB 0.916 41.743 40.800 0.047 0.000 1.195 220 D HN 0.161 nan 8.370 nan 0.000 0.429 221 P HA -0.055 nan 4.420 nan 0.000 0.225 221 P C 0.838 177.826 177.300 -0.521 0.000 1.148 221 P CA 1.348 64.326 63.100 -0.203 0.000 0.779 221 P CB 0.038 31.659 31.700 -0.132 0.000 0.780 222 A N -0.624 121.848 122.820 -0.581 0.000 1.897 222 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 222 A C 2.237 179.721 177.584 -0.167 0.000 1.181 222 A CA 1.494 53.194 52.037 -0.562 0.000 0.620 222 A CB -1.485 17.273 19.000 -0.403 0.000 0.821 222 A HN 0.040 nan 8.150 nan 0.000 0.443 223 V N -0.237 119.653 119.914 -0.038 0.000 2.379 223 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 223 V C 2.711 178.779 176.094 -0.044 0.000 1.044 223 V CA 2.333 64.634 62.300 0.001 0.000 1.036 223 V CB -1.236 30.402 31.823 -0.309 0.000 0.664 223 V HN 0.587 nan 8.190 nan 0.000 0.453 224 T N -0.448 114.111 114.554 0.008 0.000 2.684 224 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 224 T C 1.882 176.596 174.700 0.024 0.000 1.036 224 T CA 1.906 64.056 62.100 0.084 0.000 1.148 224 T CB -0.231 68.698 68.868 0.102 0.000 0.863 224 T HN 0.563 nan 8.240 nan 0.000 0.436 225 E N -0.401 119.793 120.200 -0.010 0.000 2.106 225 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 225 E C 2.022 178.631 176.600 0.014 0.000 0.984 225 E CA 0.763 57.173 56.400 0.017 0.000 0.806 225 E CB -0.154 29.595 29.700 0.080 0.000 0.750 225 E HN 0.610 nan 8.360 nan 0.000 0.458 226 Y N 1.352 121.616 120.300 -0.061 0.000 2.097 226 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 226 Y C 2.050 177.862 175.900 -0.147 0.000 1.152 226 Y CA 1.652 59.721 58.100 -0.050 0.000 1.136 226 Y CB -0.212 38.314 38.460 0.110 0.000 0.975 226 Y HN 0.047 nan 8.280 nan 0.000 0.498 227 I N 0.407 120.819 120.570 -0.263 0.000 2.361 227 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 227 I C 2.250 178.157 176.117 -0.351 0.000 1.133 227 I CA 1.382 62.390 61.300 -0.487 0.000 1.413 227 I CB -1.485 36.326 38.000 -0.315 0.000 1.073 227 I HN 0.347 nan 8.210 nan 0.000 0.424 228 Q N 1.196 120.912 119.800 -0.141 0.000 2.124 228 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 228 Q C 2.327 178.337 176.000 0.017 0.000 0.977 228 Q CA 1.503 57.319 55.803 0.022 0.000 0.850 228 Q CB -0.083 28.671 28.738 0.027 0.000 0.901 228 Q HN 0.351 nan 8.270 nan 0.000 0.429 229 R N -0.456 119.951 120.500 -0.155 0.000 2.115 229 R HA -0.057 4.283 4.340 -0.000 0.000 0.230 229 R C 1.880 177.996 176.300 -0.307 0.000 1.111 229 R CA 1.133 57.117 56.100 -0.192 0.000 0.976 229 R CB 0.022 30.169 30.300 -0.256 0.000 0.870 229 R HN 0.055 nan 8.270 nan 0.000 0.445 230 K N 0.776 120.864 120.400 -0.519 0.000 2.155 230 K HA -0.075 4.244 4.320 -0.000 0.000 0.203 230 K C 1.657 178.126 176.600 -0.218 0.000 1.052 230 K CA 1.251 57.213 56.287 -0.542 0.000 0.948 230 K CB 0.080 32.096 32.500 -0.806 0.000 0.728 230 K HN 0.224 nan 8.250 nan 0.000 0.448 231 K N -0.456 119.824 120.400 -0.200 0.000 2.166 231 K HA 0.076 4.396 4.320 -0.000 0.000 0.201 231 K C 0.117 176.393 176.600 -0.542 0.000 1.052 231 K CA 0.583 56.684 56.287 -0.310 0.000 0.969 231 K CB 0.216 32.519 32.500 -0.328 0.000 0.761 231 K HN -0.034 nan 8.250 nan 0.000 0.459 232 F N 1.638 121.552 119.950 -0.060 0.000 2.564 232 F HA 0.307 4.834 4.527 -0.000 0.000 0.361 232 F C -2.568 173.199 175.800 -0.055 0.000 1.161 232 F CA -2.894 55.083 58.000 -0.039 0.000 1.198 232 F CB 0.930 39.910 39.000 -0.034 0.000 1.424 232 F HN -0.271 nan 8.300 nan 0.000 0.517 233 P HA 0.109 nan 4.420 nan 0.000 0.267 233 P C -1.923 175.401 177.300 0.041 0.000 1.209 233 P CA -1.103 62.010 63.100 0.022 0.000 0.763 233 P CB 0.534 32.254 31.700 0.033 0.000 0.816 234 P HA -0.084 nan 4.420 nan 0.000 0.233 234 P C 0.343 177.658 177.300 0.026 0.000 1.167 234 P CA 1.187 64.301 63.100 0.024 0.000 0.770 234 P CB 0.023 31.730 31.700 0.011 0.000 0.837 235 D N -2.633 117.785 120.400 0.030 0.000 2.395 235 D HA 0.047 4.687 4.640 -0.000 0.000 0.213 235 D C 0.124 176.444 176.300 0.034 0.000 1.110 235 D CA -0.780 53.239 54.000 0.032 0.000 0.835 235 D CB -1.243 39.578 40.800 0.035 0.000 0.965 235 D HN -0.161 nan 8.370 nan 0.000 0.505 236 N N 0.211 118.934 118.700 0.038 0.000 2.725 236 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 236 N C -0.745 174.787 175.510 0.037 0.000 1.031 236 N CA 0.917 53.989 53.050 0.037 0.000 0.720 236 N CB -1.101 37.405 38.487 0.031 0.000 0.930 236 N HN 0.497 nan 8.380 nan 0.000 0.543 237 S N -1.466 114.262 115.700 0.047 0.000 2.707 237 S HA 0.799 5.269 4.470 -0.000 0.000 0.276 237 S C 0.593 175.226 174.600 0.056 0.000 1.179 237 S CA -0.483 57.749 58.200 0.053 0.000 0.992 237 S CB 1.626 64.871 63.200 0.076 0.000 1.030 237 S HN 0.509 nan 8.310 nan 0.000 0.554 238 A N 1.491 124.342 122.820 0.052 0.000 2.498 238 A HA 0.522 4.842 4.320 -0.000 0.000 0.239 238 A C -2.336 175.303 177.584 0.092 0.000 1.068 238 A CA -1.116 50.947 52.037 0.044 0.000 0.766 238 A CB -1.179 17.832 19.000 0.018 0.000 1.003 238 A HN 0.664 nan 8.150 nan 0.000 0.497 239 P HA 0.142 nan 4.420 nan 0.000 0.269 239 P C -0.641 176.793 177.300 0.223 0.000 1.209 239 P CA 0.155 63.316 63.100 0.103 0.000 0.776 239 P CB 0.151 31.842 31.700 -0.014 0.000 0.876 240 Y N 0.623 120.952 120.300 0.047 0.000 2.379 240 Y HA 0.352 4.902 4.550 -0.000 0.000 0.337 240 Y C 1.690 177.644 175.900 0.090 0.000 1.238 240 Y CA 0.141 58.306 58.100 0.108 0.000 1.405 240 Y CB -0.215 38.392 38.460 0.245 0.000 1.310 240 Y HN 0.381 nan 8.280 nan 0.000 0.569 241 G N 0.399 109.273 108.800 0.123 0.000 2.476 241 G HA2 0.519 4.478 3.960 -0.000 0.000 0.269 241 G HA3 0.519 4.478 3.960 -0.000 0.000 0.269 241 G C -1.095 173.717 174.900 -0.146 0.000 1.195 241 G CA -0.392 44.713 45.100 0.008 0.000 0.843 241 G HN 0.803 nan 8.290 nan 0.000 0.545 242 A N 2.222 124.877 122.820 -0.276 0.000 2.288 242 A HA 0.804 5.124 4.320 -0.000 0.000 0.320 242 A C 0.042 177.492 177.584 -0.224 0.000 1.217 242 A CA -0.718 50.975 52.037 -0.574 0.000 0.840 242 A CB 0.899 19.560 19.000 -0.565 0.000 1.179 242 A HN 0.518 nan 8.150 nan 0.000 0.504 243 R N 1.090 121.499 120.500 -0.153 0.000 2.621 243 R HA 0.462 4.802 4.340 -0.000 0.000 0.292 243 R C -2.130 174.257 176.300 0.144 0.000 0.969 243 R CA -0.502 55.603 56.100 0.009 0.000 0.887 243 R CB 1.580 31.901 30.300 0.034 0.000 1.180 243 R HN 0.745 nan 8.270 nan 0.000 0.450 244 Y N 1.879 122.182 120.300 0.005 0.000 2.317 244 Y HA 0.158 4.707 4.550 -0.000 0.000 0.329 244 Y C 0.442 176.379 175.900 0.061 0.000 1.101 244 Y CA -0.465 57.670 58.100 0.058 0.000 1.228 244 Y CB 1.102 39.596 38.460 0.056 0.000 1.123 244 Y HN 0.340 nan 8.280 nan 0.000 0.457 245 V N 3.799 123.565 119.914 -0.246 0.000 2.548 245 V HA 0.007 4.127 4.120 -0.000 0.000 0.249 245 V C 1.744 177.666 176.094 -0.288 0.000 1.055 245 V CA 2.165 64.352 62.300 -0.188 0.000 1.065 245 V CB -0.708 31.031 31.823 -0.140 0.000 0.681 245 V HN 1.232 nan 8.190 nan 0.000 0.462 246 G N 0.002 108.378 108.800 -0.708 0.000 2.157 246 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 246 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 246 G C 0.360 175.156 174.900 -0.174 0.000 0.979 246 G CA 0.392 45.201 45.100 -0.484 0.000 0.650 246 G HN 0.650 nan 8.290 nan 0.000 0.529 247 S N -0.296 115.292 115.700 -0.187 0.000 2.552 247 S HA 0.648 5.118 4.470 -0.000 0.000 0.314 247 S C 1.294 175.813 174.600 -0.136 0.000 1.099 247 S CA 0.230 58.378 58.200 -0.088 0.000 1.070 247 S CB 1.103 64.263 63.200 -0.066 0.000 0.998 247 S HN 0.357 nan 8.310 nan 0.000 0.474 248 M N 4.858 124.406 119.600 -0.087 0.000 2.117 248 M HA -0.061 4.419 4.480 -0.000 0.000 0.262 248 M C 1.208 177.282 176.300 -0.377 0.000 1.065 248 M CA 1.983 57.160 55.300 -0.205 0.000 1.114 248 M CB -0.295 32.263 32.600 -0.070 0.000 1.361 248 M HN 0.659 nan 8.290 nan 0.000 0.408 249 V N 0.834 120.574 119.914 -0.291 0.000 2.295 249 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 249 V C 2.705 178.571 176.094 -0.379 0.000 1.049 249 V CA 1.903 63.951 62.300 -0.420 0.000 1.024 249 V CB -1.504 30.137 31.823 -0.302 0.000 0.648 249 V HN 0.628 nan 8.190 nan 0.000 0.447 250 A N -0.202 122.475 122.820 -0.238 0.000 1.883 250 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 250 A C 2.071 179.538 177.584 -0.194 0.000 1.186 250 A CA 2.105 54.044 52.037 -0.165 0.000 0.624 250 A CB -0.645 18.285 19.000 -0.117 0.000 0.822 250 A HN 0.547 nan 8.150 nan 0.000 0.444 251 D N -0.452 119.787 120.400 -0.269 0.000 2.117 251 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 251 D C 2.086 178.168 176.300 -0.362 0.000 0.982 251 D CA 1.422 55.268 54.000 -0.257 0.000 0.828 251 D CB -0.199 40.477 40.800 -0.206 0.000 0.967 251 D HN 0.223 nan 8.370 nan 0.000 0.464 252 V N 0.557 120.128 119.914 -0.570 0.000 2.453 252 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 252 V C 2.274 178.199 176.094 -0.281 0.000 1.048 252 V CA 1.450 63.451 62.300 -0.498 0.000 1.049 252 V CB -0.488 30.981 31.823 -0.590 0.000 0.672 252 V HN 0.202 nan 8.190 nan 0.000 0.457 253 H N 0.538 119.388 119.070 -0.366 0.000 2.389 253 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 253 H C 2.444 177.661 175.328 -0.185 0.000 1.081 253 H CA 1.952 57.889 56.048 -0.185 0.000 1.345 253 H CB -0.075 29.624 29.762 -0.106 0.000 1.393 253 H HN 0.190 nan 8.280 nan 0.000 0.520 254 R N -0.375 119.963 120.500 -0.270 0.000 2.096 254 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 254 R C 1.648 177.772 176.300 -0.293 0.000 1.127 254 R CA 1.814 57.666 56.100 -0.414 0.000 0.968 254 R CB -0.261 29.867 30.300 -0.287 0.000 0.861 254 R HN 0.382 nan 8.270 nan 0.000 0.440 255 T N 1.908 116.364 114.554 -0.163 0.000 2.708 255 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 255 T C 1.735 176.396 174.700 -0.064 0.000 1.037 255 T CA 1.272 63.341 62.100 -0.052 0.000 1.146 255 T CB -0.280 68.583 68.868 -0.009 0.000 0.865 255 T HN 0.181 nan 8.240 nan 0.000 0.435 256 L N 1.185 122.336 121.223 -0.120 0.000 2.042 256 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 256 L C 2.325 179.117 176.870 -0.130 0.000 1.076 256 L CA 1.624 56.404 54.840 -0.100 0.000 0.749 256 L CB -0.533 41.487 42.059 -0.065 0.000 0.893 256 L HN 0.084 nan 8.230 nan 0.000 0.432 257 V N -1.685 118.075 119.914 -0.258 0.000 2.446 257 V HA -0.159 3.961 4.120 -0.000 0.000 0.244 257 V C 1.967 178.123 176.094 0.103 0.000 1.039 257 V CA 1.145 63.331 62.300 -0.190 0.000 1.045 257 V CB -0.572 30.987 31.823 -0.439 0.000 0.681 257 V HN 0.391 nan 8.190 nan 0.000 0.459 258 Y N 0.409 120.647 120.300 -0.104 0.000 2.497 258 Y HA 0.532 5.082 4.550 0.000 0.000 0.265 258 Y C 1.489 177.359 175.900 -0.051 0.000 1.111 258 Y CA -0.000 58.058 58.100 -0.069 0.000 1.288 258 Y CB -0.459 37.965 38.460 -0.061 0.000 1.082 258 Y HN 0.323 nan 8.280 nan 0.000 0.536 259 G N -0.372 108.494 108.800 0.111 0.000 2.796 259 G HA2 0.318 4.278 3.960 -0.000 0.000 0.571 259 G HA3 0.318 4.278 3.960 -0.000 0.000 0.571 259 G C 0.219 175.180 174.900 0.101 0.000 1.370 259 G CA -0.190 44.956 45.100 0.078 0.000 0.856 259 G HN 1.137 nan 8.290 nan 0.000 0.538 260 G N -1.315 107.558 108.800 0.122 0.000 2.378 260 G HA2 0.407 4.367 3.960 -0.000 0.000 0.198 260 G HA3 0.407 4.367 3.960 -0.000 0.000 0.198 260 G C -0.446 174.593 174.900 0.232 0.000 1.223 260 G CA 0.235 45.455 45.100 0.200 0.000 1.088 260 G HN 2.259 nan 8.290 nan 0.000 0.530 261 I N -0.537 120.209 120.570 0.294 0.000 2.769 261 I HA 0.800 4.970 4.170 -0.000 0.000 0.298 261 I C -1.449 174.839 176.117 0.285 0.000 1.128 261 I CA -1.278 60.175 61.300 0.255 0.000 1.031 261 I CB 1.910 40.063 38.000 0.254 0.000 1.235 261 I HN 0.836 nan 8.210 nan 0.000 0.423 262 F N 7.704 127.685 119.950 0.051 0.000 2.529 262 F HA 0.764 5.291 4.527 -0.000 0.000 0.320 262 F C -2.015 173.764 175.800 -0.035 0.000 1.118 262 F CA -0.661 57.369 58.000 0.049 0.000 0.915 262 F CB 1.488 40.514 39.000 0.044 0.000 1.161 262 F HN 0.164 nan 8.300 nan 0.000 0.445 263 L N 7.057 127.792 121.223 -0.814 0.000 2.409 263 L HA 0.375 4.714 4.340 -0.000 0.000 0.272 263 L C -1.628 174.764 176.870 -0.796 0.000 0.980 263 L CA -0.638 53.772 54.840 -0.717 0.000 0.826 263 L CB 1.687 43.402 42.059 -0.573 0.000 1.268 263 L HN 0.557 nan 8.230 nan 0.000 0.407 264 Y N 4.985 124.936 120.300 -0.582 0.000 2.787 264 Y HA 0.514 5.064 4.550 -0.000 0.000 0.352 264 Y C -2.533 173.227 175.900 -0.233 0.000 1.027 264 Y CA -2.388 55.515 58.100 -0.328 0.000 1.219 264 Y CB 0.914 39.276 38.460 -0.163 0.000 1.110 264 Y HN 0.402 nan 8.280 nan 0.000 0.614 265 P HA 0.417 nan 4.420 nan 0.000 0.310 265 P C -0.754 176.575 177.300 0.048 0.000 1.309 265 P CA -0.667 62.403 63.100 -0.051 0.000 0.769 265 P CB 1.013 32.617 31.700 -0.159 0.000 1.327 266 A N 0.809 123.658 122.820 0.049 0.000 2.477 266 A HA 0.369 4.689 4.320 -0.000 0.000 0.246 266 A C 0.470 178.101 177.584 0.079 0.000 1.078 266 A CA 0.206 52.278 52.037 0.058 0.000 0.770 266 A CB -1.286 17.752 19.000 0.063 0.000 1.011 266 A HN 0.775 nan 8.150 nan 0.000 0.494 267 N N 0.665 119.374 118.700 0.016 0.000 3.038 267 N HA 0.380 5.120 4.740 -0.000 0.000 0.307 267 N C 0.275 175.782 175.510 -0.006 0.000 1.441 267 N CA -0.775 52.268 53.050 -0.012 0.000 0.772 267 N CB 0.840 39.164 38.487 -0.272 0.000 1.651 267 N HN 0.360 nan 8.380 nan 0.000 0.593 268 K N -0.414 120.001 120.400 0.025 0.000 2.097 268 K HA 0.029 4.349 4.320 -0.000 0.000 0.205 268 K C 0.807 177.428 176.600 0.034 0.000 1.050 268 K CA 1.135 57.448 56.287 0.043 0.000 0.938 268 K CB -0.098 32.440 32.500 0.064 0.000 0.718 268 K HN 0.439 nan 8.250 nan 0.000 0.442 269 K N -0.010 120.410 120.400 0.033 0.000 2.486 269 K HA 0.036 4.355 4.320 -0.000 0.000 0.194 269 K C -0.203 176.397 176.600 0.001 0.000 1.033 269 K CA 0.422 56.729 56.287 0.033 0.000 1.004 269 K CB 0.506 33.051 32.500 0.075 0.000 0.798 269 K HN -0.117 nan 8.250 nan 0.000 0.495 270 S N 0.902 116.590 115.700 -0.019 0.000 2.488 270 S HA 0.132 4.602 4.470 -0.000 0.000 0.151 270 S C -2.377 172.217 174.600 -0.009 0.000 1.401 270 S CA -0.865 57.319 58.200 -0.026 0.000 1.221 270 S CB 1.307 64.473 63.200 -0.057 0.000 1.407 270 S HN 0.004 nan 8.310 nan 0.000 0.406 271 P HA 0.014 nan 4.420 nan 0.000 0.234 271 P C 0.125 177.433 177.300 0.014 0.000 1.167 271 P CA 0.874 63.983 63.100 0.016 0.000 0.763 271 P CB -0.108 31.602 31.700 0.018 0.000 0.835 272 N N -0.753 117.946 118.700 -0.002 0.000 2.238 272 N HA 0.344 5.084 4.740 -0.000 0.000 0.235 272 N C 0.427 175.920 175.510 -0.028 0.000 1.209 272 N CA 0.302 53.346 53.050 -0.009 0.000 0.879 272 N CB 0.873 39.351 38.487 -0.014 0.000 1.136 272 N HN 0.054 nan 8.380 nan 0.000 0.517 273 G N 1.394 110.178 108.800 -0.027 0.000 2.796 273 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.571 273 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.571 273 G C 0.118 174.937 174.900 -0.135 0.000 1.370 273 G CA -0.020 45.046 45.100 -0.056 0.000 0.856 273 G HN 0.296 nan 8.290 nan 0.000 0.538 274 K N -1.043 119.171 120.400 -0.310 0.000 2.365 274 K HA 0.364 4.684 4.320 -0.000 0.000 0.195 274 K C 1.135 177.527 176.600 -0.347 0.000 1.079 274 K CA -0.168 55.889 56.287 -0.383 0.000 0.979 274 K CB 0.030 32.166 32.500 -0.608 0.000 0.929 274 K HN 0.491 nan 8.250 nan 0.000 0.523 275 L N 3.257 124.252 121.223 -0.379 0.000 2.417 275 L HA 0.255 4.595 4.340 -0.000 0.000 0.268 275 L C 0.157 176.923 176.870 -0.175 0.000 1.158 275 L CA -0.892 53.810 54.840 -0.230 0.000 0.819 275 L CB 0.813 42.789 42.059 -0.139 0.000 1.112 275 L HN 0.126 nan 8.230 nan 0.000 0.458 276 R N 2.272 122.653 120.500 -0.197 0.000 2.298 276 R HA 0.091 4.431 4.340 -0.000 0.000 0.310 276 R C 0.760 176.848 176.300 -0.354 0.000 1.068 276 R CA -0.497 55.398 56.100 -0.343 0.000 0.957 276 R CB 0.914 30.811 30.300 -0.671 0.000 1.003 276 R HN 0.513 nan 8.270 nan 0.000 0.454 277 L N 4.229 125.292 121.223 -0.267 0.000 1.970 277 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 277 L C 1.943 178.707 176.870 -0.178 0.000 1.071 277 L CA 1.881 56.618 54.840 -0.171 0.000 0.751 277 L CB -0.429 41.567 42.059 -0.106 0.000 0.889 277 L HN 0.633 nan 8.230 nan 0.000 0.432 278 L N -1.205 119.867 121.223 -0.251 0.000 2.017 278 L HA -0.213 4.126 4.340 -0.000 0.000 0.208 278 L C 1.988 178.866 176.870 0.013 0.000 1.073 278 L CA 1.871 56.670 54.840 -0.068 0.000 0.745 278 L CB -0.624 41.447 42.059 0.021 0.000 0.894 278 L HN 0.567 nan 8.230 nan 0.000 0.432 279 Y N -3.471 116.862 120.300 0.055 0.000 2.612 279 Y HA 0.383 4.933 4.550 -0.000 0.000 0.250 279 Y C 1.446 177.376 175.900 0.051 0.000 1.175 279 Y CA -0.571 57.566 58.100 0.063 0.000 1.205 279 Y CB -0.214 38.276 38.460 0.049 0.000 1.201 279 Y HN 0.052 nan 8.280 nan 0.000 0.532 280 E N -0.449 119.726 120.200 -0.041 0.000 3.100 280 E HA 0.069 4.419 4.350 -0.000 0.000 0.191 280 E C 1.376 177.965 176.600 -0.018 0.000 1.097 280 E CA 0.694 57.093 56.400 -0.002 0.000 1.339 280 E CB -0.241 29.444 29.700 -0.025 0.000 1.330 280 E HN 0.315 nan 8.360 nan 0.000 0.511 281 C N 1.472 120.747 119.300 -0.042 0.000 2.462 281 C HA -0.045 4.415 4.460 -0.000 0.000 0.278 281 C C 2.468 177.465 174.990 0.013 0.000 1.253 281 C CA 1.005 60.019 59.018 -0.007 0.000 1.713 281 C CB -1.223 26.503 27.740 -0.023 0.000 2.049 281 C HN 0.468 nan 8.230 nan 0.000 0.477 282 N N 0.859 119.566 118.700 0.012 0.000 2.084 282 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 282 N C -1.035 174.499 175.510 0.039 0.000 1.030 282 N CA 1.411 54.488 53.050 0.045 0.000 0.849 282 N CB -0.729 37.801 38.487 0.072 0.000 1.012 282 N HN 0.407 nan 8.380 nan 0.000 0.423 283 P HA -0.147 nan 4.420 nan 0.000 0.216 283 P C 1.143 178.464 177.300 0.035 0.000 1.153 283 P CA 1.257 64.334 63.100 -0.039 0.000 0.858 283 P CB 0.101 31.760 31.700 -0.068 0.000 0.789 284 M N -1.412 118.206 119.600 0.029 0.000 2.254 284 M HA 0.002 4.482 4.480 -0.000 0.000 0.265 284 M C 2.060 178.392 176.300 0.054 0.000 1.066 284 M CA 1.399 56.717 55.300 0.030 0.000 1.123 284 M CB -1.903 30.671 32.600 -0.043 0.000 1.388 284 M HN -0.112 nan 8.290 nan 0.000 0.425 285 A N -1.013 121.846 122.820 0.066 0.000 1.898 285 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 285 A C 2.168 179.806 177.584 0.091 0.000 1.181 285 A CA 1.117 53.195 52.037 0.069 0.000 0.620 285 A CB -1.041 17.999 19.000 0.067 0.000 0.819 285 A HN 0.471 nan 8.150 nan 0.000 0.442 286 Y N 0.543 120.834 120.300 -0.016 0.000 2.181 286 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 286 Y C 2.358 178.245 175.900 -0.022 0.000 1.146 286 Y CA 1.971 60.056 58.100 -0.024 0.000 1.164 286 Y CB -0.204 38.225 38.460 -0.052 0.000 0.982 286 Y HN 0.074 nan 8.280 nan 0.000 0.515 287 V N 0.165 120.146 119.914 0.111 0.000 2.287 287 V HA -0.389 3.731 4.120 -0.000 0.000 0.248 287 V C 2.430 178.512 176.094 -0.020 0.000 1.053 287 V CA 2.032 64.351 62.300 0.032 0.000 1.027 287 V CB -0.660 31.232 31.823 0.116 0.000 0.646 287 V HN 0.448 nan 8.190 nan 0.000 0.447 288 M N -0.503 119.099 119.600 0.004 0.000 2.065 288 M HA -0.192 4.288 4.480 -0.000 0.000 0.259 288 M C 2.234 178.508 176.300 -0.042 0.000 1.069 288 M CA 1.814 57.110 55.300 -0.007 0.000 1.110 288 M CB -1.202 31.404 32.600 0.011 0.000 1.328 288 M HN 0.453 nan 8.290 nan 0.000 0.405 289 E N -0.355 119.803 120.200 -0.072 0.000 2.072 289 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 289 E C 1.969 178.483 176.600 -0.142 0.000 0.985 289 E CA 0.756 57.099 56.400 -0.095 0.000 0.801 289 E CB -0.037 29.607 29.700 -0.094 0.000 0.750 289 E HN 0.332 nan 8.360 nan 0.000 0.452 290 K N 0.410 120.668 120.400 -0.236 0.000 2.211 290 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 290 K C 1.638 178.171 176.600 -0.112 0.000 1.047 290 K CA 0.884 57.041 56.287 -0.218 0.000 0.935 290 K CB -0.159 32.154 32.500 -0.312 0.000 0.728 290 K HN 0.053 nan 8.250 nan 0.000 0.452 291 A N 0.121 122.892 122.820 -0.082 0.000 2.337 291 A HA 0.333 4.653 4.320 -0.000 0.000 0.227 291 A C 1.158 178.722 177.584 -0.034 0.000 1.259 291 A CA 0.655 52.663 52.037 -0.048 0.000 0.870 291 A CB -0.334 18.646 19.000 -0.033 0.000 0.927 291 A HN 0.324 nan 8.150 nan 0.000 0.497 292 G N -1.347 107.429 108.800 -0.040 0.000 2.179 292 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.257 292 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.257 292 G C 0.703 175.597 174.900 -0.010 0.000 1.010 292 G CA 0.643 45.729 45.100 -0.024 0.000 0.736 292 G HN 1.278 nan 8.290 nan 0.000 0.513 293 G N -1.466 107.327 108.800 -0.011 0.000 2.606 293 G HA2 0.806 4.766 3.960 -0.000 0.000 0.262 293 G HA3 0.806 4.766 3.960 -0.000 0.000 0.262 293 G C -0.160 174.743 174.900 0.004 0.000 1.394 293 G CA -0.705 44.398 45.100 0.005 0.000 1.044 293 G HN 0.454 nan 8.290 nan 0.000 0.553 294 M N -0.978 118.630 119.600 0.013 0.000 2.575 294 M HA 0.609 5.089 4.480 -0.000 0.000 0.284 294 M C -1.143 175.163 176.300 0.011 0.000 1.253 294 M CA -0.722 54.584 55.300 0.010 0.000 0.861 294 M CB 2.926 35.535 32.600 0.014 0.000 1.733 294 M HN 0.699 nan 8.290 nan 0.000 0.462 295 A N 1.239 124.062 122.820 0.006 0.000 2.456 295 A HA 0.740 5.060 4.320 -0.000 0.000 0.288 295 A C -1.091 176.486 177.584 -0.012 0.000 1.042 295 A CA -0.539 51.499 52.037 0.003 0.000 0.738 295 A CB 1.791 20.804 19.000 0.022 0.000 1.266 295 A HN 0.697 nan 8.150 nan 0.000 0.407 296 T N 0.193 114.722 114.554 -0.041 0.000 2.906 296 T HA 0.573 4.923 4.350 -0.000 0.000 0.295 296 T C 1.205 175.853 174.700 -0.086 0.000 1.075 296 T CA 0.474 62.541 62.100 -0.055 0.000 1.005 296 T CB 1.442 70.279 68.868 -0.053 0.000 1.136 296 T HN 1.224 nan 8.240 nan 0.000 0.498 297 T N -0.111 114.390 114.554 -0.088 0.000 3.100 297 T HA 0.386 4.736 4.350 -0.000 0.000 0.253 297 T C 1.624 176.211 174.700 -0.190 0.000 1.118 297 T CA 1.070 63.107 62.100 -0.104 0.000 1.058 297 T CB -0.126 68.703 68.868 -0.065 0.000 0.953 297 T HN 1.407 nan 8.240 nan 0.000 0.515 298 G N 1.834 110.472 108.800 -0.270 0.000 2.397 298 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.211 298 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.211 298 G C 0.970 175.533 174.900 -0.562 0.000 1.077 298 G CA 0.209 44.892 45.100 -0.696 0.000 0.649 298 G HN 0.514 nan 8.290 nan 0.000 0.511 299 K N 1.109 121.378 120.400 -0.217 0.000 2.354 299 K HA 0.308 4.627 4.320 -0.000 0.000 0.194 299 K C 0.713 177.304 176.600 -0.015 0.000 1.045 299 K CA 1.029 57.301 56.287 -0.025 0.000 1.026 299 K CB 0.653 33.181 32.500 0.046 0.000 0.866 299 K HN 0.749 nan 8.250 nan 0.000 0.530 300 E N -0.398 119.778 120.200 -0.041 0.000 2.422 300 E HA 0.377 4.727 4.350 -0.000 0.000 0.280 300 E C -1.632 174.955 176.600 -0.021 0.000 1.091 300 E CA -0.985 55.404 56.400 -0.017 0.000 0.849 300 E CB 0.740 30.439 29.700 -0.002 0.000 1.353 300 E HN -0.067 nan 8.360 nan 0.000 0.449 301 A N 1.256 124.074 122.820 -0.005 0.000 2.520 301 A HA 0.255 4.575 4.320 -0.000 0.000 0.245 301 A C 1.235 178.823 177.584 0.007 0.000 1.072 301 A CA -0.042 51.996 52.037 0.002 0.000 0.761 301 A CB 0.456 19.465 19.000 0.015 0.000 1.004 301 A HN 0.499 nan 8.150 nan 0.000 0.499 302 V N 3.253 123.171 119.914 0.006 0.000 2.380 302 V HA -0.272 3.848 4.120 -0.000 0.000 0.251 302 V C 2.257 178.372 176.094 0.035 0.000 1.063 302 V CA 2.311 64.619 62.300 0.013 0.000 1.055 302 V CB -0.766 31.067 31.823 0.016 0.000 0.657 302 V HN 0.821 nan 8.190 nan 0.000 0.455 303 L N -0.440 120.814 121.223 0.052 0.000 2.465 303 L HA -0.066 4.274 4.340 -0.000 0.000 0.224 303 L C 1.686 178.598 176.870 0.070 0.000 1.145 303 L CA 0.851 55.740 54.840 0.082 0.000 0.834 303 L CB -0.437 41.686 42.059 0.107 0.000 0.944 303 L HN 0.364 nan 8.230 nan 0.000 0.451 304 D N -0.677 119.750 120.400 0.045 0.000 2.360 304 D HA 0.057 4.697 4.640 -0.000 0.000 0.210 304 D C 0.648 176.963 176.300 0.025 0.000 1.047 304 D CA 0.274 54.295 54.000 0.036 0.000 0.854 304 D CB 0.598 41.414 40.800 0.027 0.000 0.936 304 D HN -0.003 nan 8.370 nan 0.000 0.514 305 V N 2.433 122.359 119.914 0.020 0.000 2.485 305 V HA -0.013 4.106 4.120 -0.000 0.000 0.287 305 V C 0.564 176.660 176.094 0.004 0.000 1.022 305 V CA -0.152 62.152 62.300 0.008 0.000 1.067 305 V CB 0.350 32.173 31.823 -0.000 0.000 0.967 305 V HN -0.063 nan 8.190 nan 0.000 0.479 306 I N 8.583 129.151 120.570 -0.003 0.000 2.322 306 I HA 0.301 4.471 4.170 -0.000 0.000 0.292 306 I C -2.005 174.097 176.117 -0.024 0.000 1.060 306 I CA -1.558 59.733 61.300 -0.015 0.000 1.309 306 I CB 0.545 38.537 38.000 -0.014 0.000 1.415 306 I HN 0.461 nan 8.210 nan 0.000 0.492 307 P HA 0.159 nan 4.420 nan 0.000 0.271 307 P C 0.542 177.816 177.300 -0.043 0.000 1.216 307 P CA -0.263 62.810 63.100 -0.045 0.000 0.776 307 P CB 0.602 32.264 31.700 -0.063 0.000 0.881 308 T N -2.959 111.575 114.554 -0.034 0.000 3.040 308 T HA 0.242 4.592 4.350 -0.000 0.000 0.266 308 T C -0.153 174.532 174.700 -0.025 0.000 1.005 308 T CA -0.050 62.034 62.100 -0.027 0.000 0.906 308 T CB -0.071 68.787 68.868 -0.016 0.000 1.082 308 T HN 0.400 nan 8.240 nan 0.000 0.531 309 D N 0.638 121.018 120.400 -0.034 0.000 2.937 309 D HA 0.226 4.866 4.640 -0.000 0.000 0.215 309 D C 0.835 177.096 176.300 -0.066 0.000 1.274 309 D CA -0.823 53.159 54.000 -0.031 0.000 0.869 309 D CB 1.223 42.021 40.800 -0.004 0.000 1.675 309 D HN 0.193 nan 8.370 nan 0.000 0.538 310 I N 0.664 121.163 120.570 -0.119 0.000 2.614 310 I HA 0.018 4.188 4.170 -0.000 0.000 0.258 310 I C 0.443 176.406 176.117 -0.257 0.000 1.189 310 I CA 0.935 62.111 61.300 -0.208 0.000 1.462 310 I CB -0.065 37.762 38.000 -0.289 0.000 1.092 310 I HN 0.260 nan 8.210 nan 0.000 0.442 311 H N 1.653 120.758 119.070 0.059 0.000 2.469 311 H HA 0.323 4.879 4.556 -0.000 0.000 0.286 311 H C -0.010 175.295 175.328 -0.038 0.000 1.106 311 H CA -0.376 55.704 56.048 0.053 0.000 1.055 311 H CB -0.204 29.610 29.762 0.085 0.000 1.618 311 H HN 0.535 nan 8.280 nan 0.000 0.559 312 Q N 1.763 121.562 119.800 -0.002 0.000 2.315 312 Q HA 0.057 4.397 4.340 -0.000 0.000 0.289 312 Q C -0.116 175.840 176.000 -0.074 0.000 1.044 312 Q CA 0.084 55.867 55.803 -0.034 0.000 0.920 312 Q CB 0.737 29.445 28.738 -0.049 0.000 1.214 312 Q HN 0.347 nan 8.270 nan 0.000 0.392 313 R N 1.543 122.009 120.500 -0.057 0.000 2.536 313 R HA 0.744 5.084 4.340 -0.000 0.000 0.279 313 R C -1.093 175.164 176.300 -0.071 0.000 1.001 313 R CA -0.450 55.602 56.100 -0.080 0.000 1.027 313 R CB 1.610 31.868 30.300 -0.071 0.000 1.096 313 R HN 0.646 nan 8.270 nan 0.000 0.502 314 A N 2.759 125.530 122.820 -0.082 0.000 2.488 314 A HA 0.544 4.864 4.320 -0.000 0.000 0.298 314 A C -2.693 174.857 177.584 -0.056 0.000 1.044 314 A CA -1.793 50.208 52.037 -0.060 0.000 0.693 314 A CB 1.725 20.692 19.000 -0.056 0.000 1.272 314 A HN 0.372 nan 8.150 nan 0.000 0.402 315 P HA 0.378 nan 4.420 nan 0.000 0.271 315 P C -0.680 176.590 177.300 -0.050 0.000 1.218 315 P CA -0.147 62.930 63.100 -0.038 0.000 0.780 315 P CB 1.220 32.899 31.700 -0.035 0.000 0.901 316 V N 4.233 124.115 119.914 -0.053 0.000 2.777 316 V HA 0.560 4.680 4.120 -0.000 0.000 0.306 316 V C -1.585 174.419 176.094 -0.149 0.000 1.112 316 V CA -0.665 61.604 62.300 -0.052 0.000 0.917 316 V CB 1.548 33.401 31.823 0.050 0.000 1.018 316 V HN 0.213 nan 8.190 nan 0.000 0.426 317 I N 7.970 128.416 120.570 -0.205 0.000 2.439 317 I HA 0.708 4.878 4.170 -0.000 0.000 0.285 317 I C -0.537 175.493 176.117 -0.145 0.000 1.021 317 I CA -0.228 60.870 61.300 -0.336 0.000 1.091 317 I CB 1.667 39.232 38.000 -0.725 0.000 1.242 317 I HN 0.705 nan 8.210 nan 0.000 0.439 318 L N 4.084 125.294 121.223 -0.022 0.000 2.341 318 L HA 1.182 5.522 4.340 -0.000 0.000 0.254 318 L C 0.089 177.007 176.870 0.080 0.000 1.040 318 L CA -0.311 54.557 54.840 0.048 0.000 0.837 318 L CB 1.711 43.830 42.059 0.100 0.000 1.425 318 L HN 0.769 nan 8.230 nan 0.000 0.414 319 G N -0.592 108.247 108.800 0.065 0.000 2.247 319 G HA2 0.120 4.080 3.960 -0.000 0.000 0.229 319 G HA3 0.120 4.080 3.960 -0.000 0.000 0.229 319 G C -1.018 173.920 174.900 0.064 0.000 1.345 319 G CA -0.380 44.766 45.100 0.077 0.000 1.100 319 G HN 0.852 nan 8.290 nan 0.000 0.473 320 S N 3.018 118.769 115.700 0.085 0.000 2.558 320 S HA 0.338 4.808 4.470 -0.000 0.000 0.288 320 S C -0.729 173.915 174.600 0.074 0.000 1.318 320 S CA 0.158 58.404 58.200 0.078 0.000 1.056 320 S CB 1.553 64.813 63.200 0.099 0.000 0.853 320 S HN 0.535 nan 8.310 nan 0.000 0.505 321 P HA -0.129 nan 4.420 nan 0.000 0.215 321 P C 0.649 177.991 177.300 0.070 0.000 1.157 321 P CA 1.204 64.335 63.100 0.052 0.000 0.868 321 P CB 0.025 31.748 31.700 0.038 0.000 0.788 322 D N -0.439 120.011 120.400 0.084 0.000 2.218 322 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 322 D C 1.641 178.028 176.300 0.145 0.000 0.976 322 D CA 0.939 55.001 54.000 0.103 0.000 0.853 322 D CB -0.548 40.314 40.800 0.104 0.000 0.939 322 D HN 0.264 nan 8.370 nan 0.000 0.481 323 D N -0.255 120.248 120.400 0.171 0.000 2.162 323 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 323 D C 2.250 178.632 176.300 0.138 0.000 0.964 323 D CA 0.393 54.533 54.000 0.234 0.000 0.847 323 D CB 0.170 41.151 40.800 0.302 0.000 0.988 323 D HN 0.094 nan 8.370 nan 0.000 0.480 324 V N 1.709 121.670 119.914 0.078 0.000 2.358 324 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 324 V C 2.698 178.831 176.094 0.065 0.000 1.047 324 V CA 1.037 63.354 62.300 0.028 0.000 1.035 324 V CB -0.486 31.346 31.823 0.015 0.000 0.658 324 V HN 0.140 nan 8.190 nan 0.000 0.452 325 L N -0.014 121.249 121.223 0.067 0.000 2.083 325 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 325 L C 2.604 179.513 176.870 0.066 0.000 1.083 325 L CA 2.041 56.917 54.840 0.059 0.000 0.752 325 L CB -0.543 41.549 42.059 0.055 0.000 0.899 325 L HN 0.445 nan 8.230 nan 0.000 0.433 326 E N 0.150 120.412 120.200 0.104 0.000 2.077 326 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 326 E C 2.149 178.815 176.600 0.111 0.000 0.989 326 E CA 1.233 57.720 56.400 0.145 0.000 0.800 326 E CB -0.124 29.727 29.700 0.251 0.000 0.746 326 E HN 0.411 nan 8.360 nan 0.000 0.452 327 F N 1.018 120.841 119.950 -0.212 0.000 2.186 327 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 327 F C 1.740 177.450 175.800 -0.149 0.000 1.090 327 F CA 1.133 58.847 58.000 -0.477 0.000 1.307 327 F CB -0.016 38.467 39.000 -0.862 0.000 1.019 327 F HN 0.003 nan 8.300 nan 0.000 0.489 328 L N -0.095 121.070 121.223 -0.096 0.000 2.109 328 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 328 L C 2.535 179.364 176.870 -0.068 0.000 1.086 328 L CA 0.737 55.518 54.840 -0.098 0.000 0.760 328 L CB -0.664 41.401 42.059 0.010 0.000 0.910 328 L HN -0.049 nan 8.230 nan 0.000 0.437 329 K N 0.176 120.556 120.400 -0.034 0.000 2.044 329 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 329 K C 2.070 178.648 176.600 -0.036 0.000 1.049 329 K CA 1.266 57.544 56.287 -0.014 0.000 0.927 329 K CB -0.738 31.771 32.500 0.014 0.000 0.713 329 K HN 0.132 nan 8.250 nan 0.000 0.443 330 V N 0.336 120.209 119.914 -0.068 0.000 2.343 330 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 330 V C 2.218 178.258 176.094 -0.089 0.000 1.051 330 V CA 1.788 64.061 62.300 -0.044 0.000 1.036 330 V CB -0.649 31.164 31.823 -0.017 0.000 0.654 330 V HN 0.228 nan 8.190 nan 0.000 0.451 331 Y N 1.164 121.182 120.300 -0.471 0.000 2.128 331 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 331 Y C 2.580 178.379 175.900 -0.167 0.000 1.154 331 Y CA 1.988 59.822 58.100 -0.444 0.000 1.149 331 Y CB 0.026 38.074 38.460 -0.687 0.000 0.976 331 Y HN 0.188 nan 8.280 nan 0.000 0.505 332 E N 0.290 120.493 120.200 0.006 0.000 2.358 332 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 332 E C 1.924 178.485 176.600 -0.063 0.000 1.010 332 E CA 0.475 56.867 56.400 -0.013 0.000 0.856 332 E CB -0.094 29.644 29.700 0.063 0.000 0.795 332 E HN 0.504 nan 8.360 nan 0.000 0.504 333 K N 0.002 120.366 120.400 -0.060 0.000 2.103 333 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 333 K C 1.672 178.181 176.600 -0.152 0.000 1.052 333 K CA 0.979 57.213 56.287 -0.089 0.000 0.945 333 K CB 0.028 32.481 32.500 -0.078 0.000 0.722 333 K HN 0.129 nan 8.250 nan 0.000 0.443 334 H N -0.813 118.147 119.070 -0.184 0.000 2.363 334 H HA 0.119 4.675 4.556 -0.000 0.000 0.301 334 H C 0.311 175.515 175.328 -0.207 0.000 1.074 334 H CA 1.003 56.935 56.048 -0.193 0.000 1.354 334 H CB 0.453 30.079 29.762 -0.227 0.000 1.397 334 H HN -0.022 nan 8.280 nan 0.000 0.516 335 S N -2.304 113.294 115.700 -0.169 0.000 2.686 335 S HA 0.608 5.078 4.470 -0.000 0.000 0.273 335 S C -1.846 172.626 174.600 -0.213 0.000 1.060 335 S CA -0.302 57.797 58.200 -0.168 0.000 0.845 335 S CB 0.654 63.774 63.200 -0.133 0.000 1.086 335 S HN 0.554 nan 8.310 nan 0.000 0.461 336 A N 0.000 122.759 122.820 -0.102 0.000 2.254 336 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486