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 2fhy_1_H DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGSXXXXXX 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 KVYEKHS 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 54.014 54.000 0.023 0.000 0.868 9 D CB 0.000 40.815 40.800 0.024 0.000 0.688 10 V N 3.637 123.571 119.914 0.032 0.000 2.872 10 V HA 0.167 4.287 4.120 -0.001 0.000 0.302 10 V C -0.197 175.937 176.094 0.068 0.000 1.166 10 V CA 0.833 63.159 62.300 0.043 0.000 1.298 10 V CB 0.415 32.262 31.823 0.039 0.000 0.894 10 V HN 0.659 nan 8.190 nan 0.000 0.509 11 N N 2.358 121.113 118.700 0.092 0.000 2.396 11 N HA 0.579 5.318 4.740 -0.001 0.000 0.275 11 N C -0.856 174.774 175.510 0.200 0.000 1.218 11 N CA 0.131 53.270 53.050 0.149 0.000 0.812 11 N CB 2.651 41.250 38.487 0.188 0.000 1.592 11 N HN 0.887 nan 8.380 nan 0.000 0.480 12 T N -1.015 113.680 114.554 0.236 0.000 2.926 12 T HA 0.345 4.694 4.350 -0.001 0.000 0.289 12 T C 1.211 176.054 174.700 0.239 0.000 1.054 12 T CA -0.677 61.572 62.100 0.249 0.000 1.015 12 T CB 1.294 70.249 68.868 0.146 0.000 1.167 12 T HN 0.251 nan 8.240 nan 0.000 0.526 13 L N 1.136 122.338 121.223 -0.035 0.000 2.079 13 L HA 0.017 4.356 4.340 -0.001 0.000 0.210 13 L C 2.345 179.121 176.870 -0.157 0.000 1.081 13 L CA 2.239 56.709 54.840 -0.616 0.000 0.752 13 L CB -1.529 40.001 42.059 -0.881 0.000 0.896 13 L HN 0.948 nan 8.230 nan 0.000 0.433 14 T N -0.605 113.926 114.554 -0.039 0.000 2.698 14 T HA -0.174 4.175 4.350 -0.001 0.000 0.260 14 T C 1.934 176.659 174.700 0.042 0.000 1.044 14 T CA 1.502 63.599 62.100 -0.006 0.000 1.149 14 T CB -0.256 68.614 68.868 0.003 0.000 0.864 14 T HN 0.334 nan 8.240 nan 0.000 0.419 15 R N 0.449 120.996 120.500 0.079 0.000 2.096 15 R HA -0.134 4.206 4.340 -0.001 0.000 0.240 15 R C 2.142 178.507 176.300 0.107 0.000 1.139 15 R CA 1.714 57.865 56.100 0.085 0.000 0.952 15 R CB -0.722 29.642 30.300 0.106 0.000 0.854 15 R HN 0.416 nan 8.270 nan 0.000 0.436 16 F N 0.044 120.022 119.950 0.047 0.000 2.134 16 F HA -0.138 4.388 4.527 -0.002 0.000 0.299 16 F C 1.807 177.625 175.800 0.030 0.000 1.097 16 F CA 1.512 59.560 58.000 0.079 0.000 1.264 16 F CB -0.346 38.787 39.000 0.221 0.000 1.001 16 F HN -0.118 nan 8.300 nan 0.000 0.479 17 V N 1.893 121.842 119.914 0.058 0.000 2.358 17 V HA -0.311 3.808 4.120 -0.001 0.000 0.246 17 V C 2.391 178.403 176.094 -0.136 0.000 1.047 17 V CA 2.079 64.334 62.300 -0.076 0.000 1.035 17 V CB -0.653 31.165 31.823 -0.009 0.000 0.658 17 V HN 0.591 nan 8.190 nan 0.000 0.452 18 M N -1.467 118.083 119.600 -0.084 0.000 2.619 18 M HA 0.052 4.531 4.480 -0.001 0.000 0.251 18 M C 1.548 177.795 176.300 -0.089 0.000 1.106 18 M CA 1.508 56.765 55.300 -0.072 0.000 1.086 18 M CB -0.394 32.183 32.600 -0.038 0.000 1.465 18 M HN 0.228 nan 8.290 nan 0.000 0.506 19 E N 0.792 120.910 120.200 -0.137 0.000 2.190 19 E HA -0.057 4.292 4.350 -0.001 0.000 0.191 19 E C 1.817 178.309 176.600 -0.179 0.000 0.978 19 E CA 0.423 56.742 56.400 -0.136 0.000 0.839 19 E CB 0.264 29.883 29.700 -0.134 0.000 0.787 19 E HN 0.502 nan 8.360 nan 0.000 0.473 20 E N 0.256 120.288 120.200 -0.281 0.000 2.046 20 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 20 E C 2.134 178.656 176.600 -0.131 0.000 0.982 20 E CA 0.995 57.247 56.400 -0.246 0.000 0.800 20 E CB -0.442 29.053 29.700 -0.342 0.000 0.756 20 E HN 0.288 nan 8.360 nan 0.000 0.449 21 G N 1.051 109.783 108.800 -0.113 0.000 2.418 21 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.217 21 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.217 21 G C 1.750 176.624 174.900 -0.044 0.000 1.158 21 G CA 0.780 45.844 45.100 -0.060 0.000 0.771 21 G HN 0.198 nan 8.290 nan 0.000 0.545 22 R N 0.466 120.934 120.500 -0.052 0.000 2.189 22 R HA 0.055 4.394 4.340 -0.001 0.000 0.223 22 R C 2.371 178.650 176.300 -0.034 0.000 1.092 22 R CA 1.367 57.445 56.100 -0.036 0.000 0.989 22 R CB -0.145 30.134 30.300 -0.036 0.000 0.876 22 R HN 0.370 nan 8.270 nan 0.000 0.457 23 K N -0.369 120.002 120.400 -0.048 0.000 2.137 23 K HA 0.019 4.338 4.320 -0.001 0.000 0.202 23 K C 1.205 177.789 176.600 -0.026 0.000 1.052 23 K CA 1.092 57.356 56.287 -0.039 0.000 0.961 23 K CB 0.099 32.567 32.500 -0.053 0.000 0.741 23 K HN 0.177 nan 8.250 nan 0.000 0.452 24 A N 1.265 124.069 122.820 -0.027 0.000 2.276 24 A HA 0.077 4.396 4.320 -0.001 0.000 0.212 24 A C 0.528 178.111 177.584 -0.003 0.000 1.230 24 A CA 0.037 52.068 52.037 -0.010 0.000 0.844 24 A CB -0.505 18.492 19.000 -0.006 0.000 0.860 24 A HN 0.503 nan 8.150 nan 0.000 0.486 25 R N -0.952 119.543 120.500 -0.008 0.000 3.358 25 R HA -0.202 4.137 4.340 -0.001 0.000 0.248 25 R C 0.780 177.082 176.300 0.004 0.000 0.981 25 R CA 0.395 56.493 56.100 -0.003 0.000 0.662 25 R CB -1.769 28.530 30.300 -0.001 0.000 1.037 25 R HN 0.705 nan 8.270 nan 0.000 0.460 26 G N -1.298 107.506 108.800 0.007 0.000 2.553 26 G HA2 0.156 4.115 3.960 -0.001 0.000 0.278 26 G HA3 0.156 4.115 3.960 -0.001 0.000 0.278 26 G C 0.901 175.814 174.900 0.023 0.000 1.349 26 G CA 0.093 45.205 45.100 0.021 0.000 1.037 26 G HN 0.240 nan 8.290 nan 0.000 0.508 27 T N -0.437 114.140 114.554 0.038 0.000 2.698 27 T HA 0.232 4.581 4.350 -0.001 0.000 0.260 27 T C 1.840 176.562 174.700 0.035 0.000 1.044 27 T CA 2.094 64.217 62.100 0.037 0.000 1.149 27 T CB -0.320 68.580 68.868 0.054 0.000 0.864 27 T HN 1.705 nan 8.240 nan 0.000 0.419 28 G N 0.211 109.038 108.800 0.046 0.000 2.227 28 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.168 28 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.168 28 G C 0.665 175.594 174.900 0.049 0.000 1.006 28 G CA 0.526 45.643 45.100 0.030 0.000 0.684 28 G HN 0.461 nan 8.290 nan 0.000 0.489 29 E N -0.363 119.900 120.200 0.104 0.000 2.077 29 E HA -0.033 4.316 4.350 -0.001 0.000 0.193 29 E C 2.437 179.104 176.600 0.113 0.000 0.989 29 E CA 1.445 57.946 56.400 0.167 0.000 0.800 29 E CB -0.058 29.808 29.700 0.276 0.000 0.746 29 E HN 0.457 nan 8.360 nan 0.000 0.452 30 L N 0.646 121.898 121.223 0.049 0.000 2.046 30 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 30 L C 2.191 178.951 176.870 -0.184 0.000 1.077 30 L CA 1.988 56.664 54.840 -0.272 0.000 0.747 30 L CB -0.812 41.099 42.059 -0.247 0.000 0.896 30 L HN 0.096 nan 8.230 nan 0.000 0.432 31 T N -0.752 113.748 114.554 -0.090 0.000 2.684 31 T HA -0.254 4.095 4.350 -0.001 0.000 0.267 31 T C 1.838 176.486 174.700 -0.086 0.000 1.036 31 T CA 1.877 63.927 62.100 -0.084 0.000 1.148 31 T CB -0.236 68.601 68.868 -0.051 0.000 0.863 31 T HN 0.453 nan 8.240 nan 0.000 0.436 32 Q N 0.032 119.801 119.800 -0.051 0.000 2.096 32 Q HA -0.081 4.258 4.340 -0.001 0.000 0.204 32 Q C 2.363 178.308 176.000 -0.090 0.000 0.982 32 Q CA 0.982 56.758 55.803 -0.044 0.000 0.850 32 Q CB -0.315 28.429 28.738 0.011 0.000 0.901 32 Q HN 0.312 nan 8.270 nan 0.000 0.422 33 L N 0.863 122.017 121.223 -0.114 0.000 1.970 33 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 33 L C 2.067 178.795 176.870 -0.236 0.000 1.071 33 L CA 1.807 56.543 54.840 -0.174 0.000 0.751 33 L CB -1.009 40.906 42.059 -0.240 0.000 0.889 33 L HN 0.359 nan 8.230 nan 0.000 0.432 34 L N 0.144 121.216 121.223 -0.251 0.000 2.012 34 L HA -0.290 4.049 4.340 -0.001 0.000 0.210 34 L C 2.573 179.296 176.870 -0.244 0.000 1.073 34 L CA 1.846 56.517 54.840 -0.282 0.000 0.748 34 L CB -0.906 41.018 42.059 -0.226 0.000 0.891 34 L HN 0.524 nan 8.230 nan 0.000 0.431 35 N N 0.024 118.620 118.700 -0.173 0.000 2.104 35 N HA -0.189 4.550 4.740 -0.001 0.000 0.190 35 N C 1.794 177.222 175.510 -0.137 0.000 1.024 35 N CA 1.980 54.951 53.050 -0.132 0.000 0.853 35 N CB 0.084 38.517 38.487 -0.089 0.000 1.008 35 N HN 0.240 nan 8.380 nan 0.000 0.424 36 S N 0.846 116.453 115.700 -0.155 0.000 2.382 36 S HA -0.087 4.382 4.470 -0.001 0.000 0.228 36 S C 1.891 176.373 174.600 -0.197 0.000 1.027 36 S CA 0.470 58.573 58.200 -0.161 0.000 0.991 36 S CB -0.236 62.862 63.200 -0.170 0.000 0.823 36 S HN 0.254 nan 8.310 nan 0.000 0.469 37 L N 1.245 122.308 121.223 -0.268 0.000 2.056 37 L HA -0.040 4.299 4.340 -0.001 0.000 0.207 37 L C 2.545 179.269 176.870 -0.243 0.000 1.078 37 L CA 1.347 55.982 54.840 -0.342 0.000 0.749 37 L CB -0.871 40.852 42.059 -0.561 0.000 0.901 37 L HN 0.498 nan 8.230 nan 0.000 0.433 38 C N -1.101 118.075 119.300 -0.207 0.000 2.413 38 C HA -0.205 4.255 4.460 -0.001 0.000 0.276 38 C C 2.746 177.763 174.990 0.045 0.000 1.236 38 C CA 1.743 60.711 59.018 -0.083 0.000 1.735 38 C CB -1.031 26.656 27.740 -0.089 0.000 2.031 38 C HN 0.640 nan 8.230 nan 0.000 0.474 39 T N 1.050 115.591 114.554 -0.023 0.000 2.652 39 T HA -0.103 4.247 4.350 -0.001 0.000 0.267 39 T C 2.179 176.866 174.700 -0.022 0.000 1.039 39 T CA 1.986 64.075 62.100 -0.018 0.000 1.153 39 T CB -0.724 68.112 68.868 -0.053 0.000 0.863 39 T HN 0.740 nan 8.240 nan 0.000 0.428 40 A N 1.078 123.861 122.820 -0.062 0.000 1.917 40 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 40 A C 2.597 180.179 177.584 -0.003 0.000 1.182 40 A CA 1.797 53.795 52.037 -0.065 0.000 0.633 40 A CB -1.164 17.757 19.000 -0.131 0.000 0.819 40 A HN 0.372 nan 8.150 nan 0.000 0.448 41 V N 0.145 120.092 119.914 0.056 0.000 2.295 41 V HA -0.303 3.817 4.120 -0.001 0.000 0.246 41 V C 2.429 178.635 176.094 0.188 0.000 1.049 41 V CA 2.388 64.807 62.300 0.198 0.000 1.024 41 V CB -0.760 31.228 31.823 0.276 0.000 0.648 41 V HN 0.550 nan 8.190 nan 0.000 0.447 42 K N 0.281 120.768 120.400 0.145 0.000 2.097 42 K HA -0.139 4.180 4.320 -0.001 0.000 0.206 42 K C 2.294 178.873 176.600 -0.034 0.000 1.049 42 K CA 1.500 57.803 56.287 0.027 0.000 0.933 42 K CB -0.395 32.090 32.500 -0.026 0.000 0.717 42 K HN 0.498 nan 8.250 nan 0.000 0.442 43 A N 1.312 124.113 122.820 -0.033 0.000 1.929 43 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 43 A C 2.088 179.618 177.584 -0.091 0.000 1.176 43 A CA 1.073 53.075 52.037 -0.058 0.000 0.628 43 A CB -0.420 18.550 19.000 -0.051 0.000 0.816 43 A HN 0.144 nan 8.150 nan 0.000 0.444 44 I N -0.736 119.774 120.570 -0.100 0.000 2.202 44 I HA -0.199 3.971 4.170 -0.001 0.000 0.242 44 I C 2.834 178.702 176.117 -0.414 0.000 1.091 44 I CA 1.419 62.601 61.300 -0.196 0.000 1.368 44 I CB -0.259 37.662 38.000 -0.131 0.000 1.058 44 I HN 0.418 nan 8.210 nan 0.000 0.410 45 S N -0.021 115.414 115.700 -0.442 0.000 2.374 45 S HA -0.263 4.207 4.470 -0.001 0.000 0.227 45 S C 2.275 176.725 174.600 -0.250 0.000 1.037 45 S CA 2.190 60.106 58.200 -0.473 0.000 1.024 45 S CB -0.364 62.788 63.200 -0.081 0.000 0.861 45 S HN 0.460 nan 8.310 nan 0.000 0.456 46 S N 0.439 116.042 115.700 -0.162 0.000 2.368 46 S HA 0.022 4.491 4.470 -0.001 0.000 0.225 46 S C 2.065 176.603 174.600 -0.104 0.000 1.030 46 S CA 1.402 59.538 58.200 -0.107 0.000 0.999 46 S CB -0.753 62.399 63.200 -0.081 0.000 0.844 46 S HN 0.727 nan 8.310 nan 0.000 0.459 47 A N 0.647 123.393 122.820 -0.123 0.000 1.929 47 A HA 0.060 4.379 4.320 -0.001 0.000 0.216 47 A C 2.287 179.809 177.584 -0.102 0.000 1.176 47 A CA 1.502 53.482 52.037 -0.095 0.000 0.628 47 A CB -0.878 18.070 19.000 -0.088 0.000 0.816 47 A HN 0.445 nan 8.150 nan 0.000 0.444 48 V N -0.131 119.678 119.914 -0.176 0.000 2.407 48 V HA -0.204 3.915 4.120 -0.001 0.000 0.248 48 V C 2.382 178.425 176.094 -0.084 0.000 1.055 48 V CA 2.110 64.319 62.300 -0.152 0.000 1.049 48 V CB -0.782 30.872 31.823 -0.282 0.000 0.662 48 V HN 0.437 nan 8.190 nan 0.000 0.455 49 R N -0.325 120.123 120.500 -0.086 0.000 2.313 49 R HA 0.122 4.461 4.340 -0.001 0.000 0.199 49 R C 0.447 176.726 176.300 -0.035 0.000 0.958 49 R CA -0.027 56.045 56.100 -0.047 0.000 1.047 49 R CB -0.306 29.968 30.300 -0.043 0.000 0.955 49 R HN 0.264 nan 8.270 nan 0.000 0.481 50 K N -1.275 119.105 120.400 -0.034 0.000 3.203 50 K HA -0.185 4.134 4.320 -0.001 0.000 0.270 50 K C 0.644 177.238 176.600 -0.009 0.000 1.132 50 K CA 0.661 56.939 56.287 -0.015 0.000 0.794 50 K CB -2.132 30.358 32.500 -0.017 0.000 1.270 50 K HN 0.229 nan 8.250 nan 0.000 0.491 51 A N 0.064 122.875 122.820 -0.015 0.000 1.941 51 A HA -0.168 4.151 4.320 -0.001 0.000 0.220 51 A C 1.714 179.312 177.584 0.023 0.000 1.407 51 A CA 2.146 54.179 52.037 -0.006 0.000 0.766 51 A CB -0.774 18.218 19.000 -0.013 0.000 0.838 51 A HN 0.875 nan 8.150 nan 0.000 0.482 52 G N -1.455 107.378 108.800 0.054 0.000 3.959 52 G HA2 0.408 4.368 3.960 -0.001 0.000 0.298 52 G HA3 0.408 4.368 3.960 -0.001 0.000 0.298 52 G C 0.781 175.763 174.900 0.136 0.000 1.211 52 G CA 0.322 45.495 45.100 0.121 0.000 1.001 52 G HN 0.601 nan 8.290 nan 0.000 0.561 53 I N 0.302 120.923 120.570 0.085 0.000 2.502 53 I HA -0.244 3.925 4.170 -0.001 0.000 0.258 53 I C 2.583 178.795 176.117 0.158 0.000 1.172 53 I CA 1.311 62.684 61.300 0.122 0.000 1.430 53 I CB 0.259 38.288 38.000 0.048 0.000 1.086 53 I HN 0.312 nan 8.210 nan 0.000 0.440 54 A N -0.182 122.665 122.820 0.045 0.000 2.015 54 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 54 A C 2.074 179.652 177.584 -0.011 0.000 1.163 54 A CA 1.393 53.416 52.037 -0.022 0.000 0.646 54 A CB -0.825 18.090 19.000 -0.141 0.000 0.806 54 A HN 0.569 nan 8.150 nan 0.000 0.448 55 H N -0.874 118.247 119.070 0.086 0.000 2.395 55 H HA -0.009 4.547 4.556 -0.001 0.000 0.299 55 H C 1.819 177.186 175.328 0.065 0.000 1.070 55 H CA 1.520 57.604 56.048 0.061 0.000 1.356 55 H CB -0.070 29.711 29.762 0.031 0.000 1.401 55 H HN 0.379 nan 8.280 nan 0.000 0.524 56 L N -0.092 121.255 121.223 0.206 0.000 2.191 56 L HA -0.174 4.166 4.340 -0.001 0.000 0.212 56 L C 1.101 177.925 176.870 -0.078 0.000 1.103 56 L CA 1.232 56.113 54.840 0.068 0.000 0.769 56 L CB -0.520 41.582 42.059 0.072 0.000 0.908 56 L HN 0.209 nan 8.230 nan 0.000 0.438 57 Y N -0.130 120.175 120.300 0.008 0.000 2.718 57 Y HA 0.432 4.981 4.550 -0.001 0.000 0.322 57 Y C 1.553 177.446 175.900 -0.012 0.000 1.122 57 Y CA -0.395 57.701 58.100 -0.006 0.000 1.348 57 Y CB -0.430 38.020 38.460 -0.017 0.000 1.174 57 Y HN 0.146 nan 8.280 nan 0.000 0.523 58 G N 1.082 109.920 108.800 0.062 0.000 2.314 58 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.292 58 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.292 58 G C 1.107 176.024 174.900 0.030 0.000 1.059 58 G CA 0.649 45.773 45.100 0.042 0.000 0.982 58 G HN 0.646 nan 8.290 nan 0.000 0.505 59 I N -1.128 119.440 120.570 -0.004 0.000 2.676 59 I HA 0.165 4.334 4.170 -0.001 0.000 0.259 59 I C 2.208 178.306 176.117 -0.031 0.000 1.194 59 I CA 1.807 63.068 61.300 -0.066 0.000 1.473 59 I CB 0.047 37.912 38.000 -0.226 0.000 1.096 59 I HN 0.441 nan 8.210 nan 0.000 0.443 60 A N -0.891 121.947 122.820 0.030 0.000 2.469 60 A HA 0.541 4.860 4.320 -0.001 0.000 0.245 60 A C 1.198 178.812 177.584 0.051 0.000 1.221 60 A CA 0.517 52.593 52.037 0.064 0.000 0.946 60 A CB 0.436 19.525 19.000 0.148 0.000 1.049 60 A HN 0.500 nan 8.150 nan 0.000 0.529 61 G N -0.501 108.324 108.800 0.041 0.000 3.826 61 G HA2 0.029 3.989 3.960 -0.001 0.000 0.194 61 G HA3 0.029 3.989 3.960 -0.001 0.000 0.194 61 G C 0.556 175.467 174.900 0.020 0.000 2.087 61 G CA 0.499 45.615 45.100 0.027 0.000 1.230 61 G HN 1.326 nan 8.290 nan 0.000 0.393 73 L N 1.791 123.018 121.223 0.006 0.000 2.375 73 L HA 0.165 4.505 4.340 -0.001 0.000 0.215 73 L C 1.556 178.431 176.870 0.008 0.000 1.108 73 L CA 1.646 56.487 54.840 0.002 0.000 0.830 73 L CB 0.016 42.075 42.059 0.001 0.000 0.959 73 L HN 0.217 nan 8.230 nan 0.000 0.457 74 D N -0.914 119.494 120.400 0.013 0.000 2.117 74 D HA -0.132 4.507 4.640 -0.001 0.000 0.198 74 D C 2.089 178.401 176.300 0.020 0.000 0.982 74 D CA 1.432 55.444 54.000 0.019 0.000 0.828 74 D CB 0.426 41.233 40.800 0.011 0.000 0.967 74 D HN 0.234 nan 8.370 nan 0.000 0.464 75 V N 1.349 121.270 119.914 0.013 0.000 2.270 75 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 75 V C 2.634 178.738 176.094 0.018 0.000 1.043 75 V CA 1.158 63.467 62.300 0.015 0.000 1.014 75 V CB -0.609 31.218 31.823 0.008 0.000 0.645 75 V HN 0.183 nan 8.190 nan 0.000 0.447 76 L N 0.702 121.929 121.223 0.008 0.000 2.021 76 L HA -0.210 4.129 4.340 -0.001 0.000 0.215 76 L C 2.478 179.350 176.870 0.004 0.000 1.074 76 L CA 2.474 57.314 54.840 -0.000 0.000 0.760 76 L CB -0.973 41.079 42.059 -0.011 0.000 0.889 76 L HN 0.339 nan 8.230 nan 0.000 0.433 77 S N -0.229 115.479 115.700 0.014 0.000 2.359 77 S HA -0.226 4.243 4.470 -0.001 0.000 0.224 77 S C 1.819 176.456 174.600 0.062 0.000 1.035 77 S CA 1.567 59.785 58.200 0.031 0.000 1.018 77 S CB -0.751 62.483 63.200 0.056 0.000 0.876 77 S HN 0.639 nan 8.310 nan 0.000 0.448 78 N N 1.493 120.248 118.700 0.092 0.000 2.084 78 N HA -0.130 4.609 4.740 -0.001 0.000 0.190 78 N C 1.221 176.796 175.510 0.108 0.000 1.030 78 N CA 1.608 54.756 53.050 0.162 0.000 0.849 78 N CB -0.292 38.264 38.487 0.115 0.000 1.012 78 N HN 0.222 nan 8.380 nan 0.000 0.423 79 D N 0.101 120.532 120.400 0.051 0.000 2.123 79 D HA -0.134 4.506 4.640 -0.001 0.000 0.196 79 D C 2.054 178.346 176.300 -0.014 0.000 0.992 79 D CA 0.679 54.691 54.000 0.020 0.000 0.833 79 D CB -0.316 40.488 40.800 0.007 0.000 0.954 79 D HN 0.327 nan 8.370 nan 0.000 0.455 80 L N 0.491 121.698 121.223 -0.027 0.000 1.970 80 L HA -0.189 4.151 4.340 -0.001 0.000 0.212 80 L C 2.677 179.480 176.870 -0.112 0.000 1.071 80 L CA 0.930 55.734 54.840 -0.060 0.000 0.751 80 L CB -0.596 41.431 42.059 -0.053 0.000 0.889 80 L HN -0.058 nan 8.230 nan 0.000 0.432 81 V N -0.771 119.051 119.914 -0.152 0.000 2.287 81 V HA -0.352 3.768 4.120 -0.001 0.000 0.248 81 V C 2.429 178.318 176.094 -0.342 0.000 1.053 81 V CA 2.017 64.106 62.300 -0.351 0.000 1.027 81 V CB -0.452 30.990 31.823 -0.635 0.000 0.646 81 V HN 0.366 nan 8.190 nan 0.000 0.447 82 M N 0.890 120.404 119.600 -0.144 0.000 2.084 82 M HA -0.200 4.279 4.480 -0.001 0.000 0.259 82 M C 2.016 178.281 176.300 -0.059 0.000 1.072 82 M CA 2.542 57.837 55.300 -0.008 0.000 1.107 82 M CB -0.875 31.788 32.600 0.106 0.000 1.299 82 M HN 0.447 nan 8.290 nan 0.000 0.413 83 N N -0.767 117.897 118.700 -0.060 0.000 2.043 83 N HA -0.171 4.568 4.740 -0.001 0.000 0.193 83 N C 1.541 176.979 175.510 -0.119 0.000 1.037 83 N CA 1.910 54.915 53.050 -0.075 0.000 0.851 83 N CB -0.108 38.342 38.487 -0.062 0.000 1.027 83 N HN 0.243 nan 8.380 nan 0.000 0.422 84 M N 0.044 119.561 119.600 -0.138 0.000 2.202 84 M HA -0.091 4.389 4.480 -0.001 0.000 0.262 84 M C 1.886 178.074 176.300 -0.188 0.000 1.063 84 M CA 1.068 56.271 55.300 -0.162 0.000 1.097 84 M CB -0.949 31.553 32.600 -0.163 0.000 1.382 84 M HN 0.309 nan 8.290 nan 0.000 0.413 85 L N -0.924 120.183 121.223 -0.194 0.000 2.162 85 L HA -0.164 4.175 4.340 -0.001 0.000 0.205 85 L C 2.355 179.144 176.870 -0.135 0.000 1.086 85 L CA 0.819 55.553 54.840 -0.177 0.000 0.778 85 L CB -0.347 41.597 42.059 -0.192 0.000 0.928 85 L HN 0.255 nan 8.230 nan 0.000 0.446 86 K N -0.240 120.089 120.400 -0.118 0.000 2.057 86 K HA -0.096 4.223 4.320 -0.001 0.000 0.207 86 K C 2.120 178.573 176.600 -0.244 0.000 1.049 86 K CA 1.527 57.751 56.287 -0.105 0.000 0.931 86 K CB -0.118 32.343 32.500 -0.065 0.000 0.714 86 K HN 0.136 nan 8.250 nan 0.000 0.440 87 S N 0.916 116.438 115.700 -0.297 0.000 2.474 87 S HA -0.107 4.362 4.470 -0.001 0.000 0.235 87 S C 1.969 176.179 174.600 -0.650 0.000 0.997 87 S CA 1.369 59.280 58.200 -0.481 0.000 0.949 87 S CB -0.191 62.831 63.200 -0.296 0.000 0.766 87 S HN 0.421 nan 8.310 nan 0.000 0.517 88 S N 0.887 116.354 115.700 -0.389 0.000 2.461 88 S HA 0.065 4.535 4.470 -0.001 0.000 0.228 88 S C 0.789 175.331 174.600 -0.097 0.000 1.005 88 S CA 0.104 58.161 58.200 -0.239 0.000 0.942 88 S CB -0.903 62.221 63.200 -0.128 0.000 0.776 88 S HN 0.527 nan 8.310 nan 0.000 0.514 89 F N -0.280 119.673 119.950 0.004 0.000 3.043 89 F HA -0.256 4.269 4.527 -0.003 0.000 0.290 89 F C 1.114 176.938 175.800 0.039 0.000 0.844 89 F CA 0.176 58.186 58.000 0.017 0.000 1.184 89 F CB -1.575 37.431 39.000 0.009 0.000 1.246 89 F HN 0.460 nan 8.300 nan 0.000 0.536 90 A N -0.951 121.981 122.820 0.187 0.000 2.551 90 A HA 0.408 4.727 4.320 -0.001 0.000 0.252 90 A C 0.714 178.437 177.584 0.232 0.000 1.199 90 A CA 0.701 52.870 52.037 0.219 0.000 0.972 90 A CB 0.288 19.404 19.000 0.193 0.000 1.153 90 A HN 0.288 nan 8.150 nan 0.000 0.559 91 T N -3.348 111.295 114.554 0.150 0.000 2.912 91 T HA 0.493 4.842 4.350 -0.001 0.000 0.288 91 T C 0.635 175.402 174.700 0.113 0.000 1.030 91 T CA -0.062 62.120 62.100 0.137 0.000 1.020 91 T CB 1.467 70.389 68.868 0.091 0.000 1.056 91 T HN 0.750 nan 8.240 nan 0.000 0.480 92 C N 0.278 119.641 119.300 0.105 0.000 3.060 92 C HA 0.625 5.084 4.460 -0.001 0.000 0.548 92 C C -0.035 175.005 174.990 0.082 0.000 1.317 92 C CA -0.302 58.766 59.018 0.082 0.000 2.592 92 C CB -0.422 27.354 27.740 0.059 0.000 3.519 92 C HN 0.667 nan 8.230 nan 0.000 0.524 93 V N 2.523 122.496 119.914 0.099 0.000 2.531 93 V HA 0.609 4.729 4.120 -0.001 0.000 0.301 93 V C -0.904 175.272 176.094 0.138 0.000 1.034 93 V CA -0.139 62.221 62.300 0.101 0.000 0.865 93 V CB 1.646 33.520 31.823 0.085 0.000 0.995 93 V HN 0.431 nan 8.190 nan 0.000 0.424 94 L N 4.942 126.251 121.223 0.143 0.000 2.385 94 L HA 0.721 5.060 4.340 -0.001 0.000 0.273 94 L C -0.754 176.199 176.870 0.138 0.000 0.990 94 L CA -0.742 54.219 54.840 0.201 0.000 0.821 94 L CB 2.242 44.458 42.059 0.261 0.000 1.279 94 L HN 0.356 nan 8.230 nan 0.000 0.412 95 V N 1.802 121.778 119.914 0.103 0.000 2.555 95 V HA 0.651 4.770 4.120 -0.001 0.000 0.302 95 V C -0.319 175.571 176.094 -0.340 0.000 1.038 95 V CA -0.285 62.007 62.300 -0.014 0.000 0.887 95 V CB 2.082 33.956 31.823 0.085 0.000 0.991 95 V HN 0.793 nan 8.190 nan 0.000 0.434 96 S N 2.312 117.739 115.700 -0.455 0.000 2.548 96 S HA 0.323 4.793 4.470 -0.001 0.000 0.276 96 S C 0.680 174.877 174.600 -0.672 0.000 1.129 96 S CA -0.352 57.275 58.200 -0.954 0.000 0.931 96 S CB 1.885 64.463 63.200 -1.036 0.000 1.068 96 S HN 0.925 nan 8.310 nan 0.000 0.480 97 E N 2.015 121.535 120.200 -1.133 0.000 2.273 97 E HA -0.173 4.177 4.350 -0.001 0.000 0.198 97 E C 0.640 177.020 176.600 -0.367 0.000 1.002 97 E CA 1.404 57.329 56.400 -0.792 0.000 0.828 97 E CB 0.081 29.387 29.700 -0.658 0.000 0.747 97 E HN 0.645 nan 8.360 nan 0.000 0.491 98 E N 0.666 120.680 120.200 -0.311 0.000 2.489 98 E HA 0.028 4.377 4.350 -0.001 0.000 0.193 98 E C -0.456 176.081 176.600 -0.106 0.000 1.057 98 E CA 0.349 56.650 56.400 -0.165 0.000 0.866 98 E CB 0.290 29.931 29.700 -0.097 0.000 0.916 98 E HN 0.281 nan 8.360 nan 0.000 0.500 99 D N 0.659 121.007 120.400 -0.087 0.000 2.492 99 D HA 0.079 4.719 4.640 -0.001 0.000 0.248 99 D C 0.810 177.176 176.300 0.110 0.000 1.101 99 D CA -0.292 53.712 54.000 0.006 0.000 0.840 99 D CB 2.150 42.963 40.800 0.021 0.000 1.209 99 D HN -0.146 nan 8.370 nan 0.000 0.524 100 K N 1.308 121.741 120.400 0.055 0.000 2.160 100 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 100 K C 0.216 176.756 176.600 -0.100 0.000 1.047 100 K CA 1.302 57.604 56.287 0.025 0.000 0.930 100 K CB 0.260 32.673 32.500 -0.145 0.000 0.720 100 K HN 0.471 nan 8.250 nan 0.000 0.450 101 H N -1.565 117.579 119.070 0.122 0.000 2.731 101 H HA 0.379 4.935 4.556 -0.001 0.000 0.368 101 H C -0.696 174.646 175.328 0.024 0.000 1.168 101 H CA -0.529 55.546 56.048 0.046 0.000 1.181 101 H CB 1.751 31.533 29.762 0.034 0.000 1.743 101 H HN 0.199 nan 8.280 nan 0.000 0.547 102 A N 1.830 124.734 122.820 0.140 0.000 2.406 102 A HA 0.277 4.597 4.320 -0.001 0.000 0.243 102 A C -0.042 177.600 177.584 0.096 0.000 1.082 102 A CA -0.129 51.957 52.037 0.082 0.000 0.786 102 A CB -0.010 19.026 19.000 0.060 0.000 1.029 102 A HN 0.394 nan 8.150 nan 0.000 0.495 103 I N 2.105 122.727 120.570 0.087 0.000 2.354 103 I HA 0.259 4.428 4.170 -0.001 0.000 0.292 103 I C -0.307 175.856 176.117 0.075 0.000 0.989 103 I CA -0.863 60.487 61.300 0.084 0.000 1.188 103 I CB 1.185 39.243 38.000 0.096 0.000 1.342 103 I HN 0.314 nan 8.210 nan 0.000 0.457 104 I N 6.964 127.569 120.570 0.058 0.000 2.297 104 I HA 0.207 4.377 4.170 -0.001 0.000 0.291 104 I C 0.446 176.594 176.117 0.052 0.000 1.033 104 I CA -0.660 60.670 61.300 0.051 0.000 1.253 104 I CB 0.989 39.009 38.000 0.034 0.000 1.396 104 I HN 0.103 nan 8.210 nan 0.000 0.476 105 V N 6.858 126.809 119.914 0.061 0.000 2.814 105 V HA -0.096 4.023 4.120 -0.001 0.000 0.307 105 V C 1.084 177.214 176.094 0.059 0.000 1.089 105 V CA -0.218 62.119 62.300 0.062 0.000 1.212 105 V CB -0.169 31.698 31.823 0.073 0.000 0.912 105 V HN 0.680 nan 8.190 nan 0.000 0.497 106 E N 6.117 126.354 120.200 0.060 0.000 2.442 106 E HA -0.015 4.334 4.350 -0.001 0.000 0.262 106 E C -1.588 175.054 176.600 0.069 0.000 1.004 106 E CA -0.972 55.463 56.400 0.059 0.000 0.928 106 E CB 0.208 29.946 29.700 0.064 0.000 0.937 106 E HN 0.482 nan 8.360 nan 0.000 0.446 107 P HA -0.235 nan 4.420 nan 0.000 0.216 107 P C 0.456 177.784 177.300 0.046 0.000 1.157 107 P CA 1.483 64.607 63.100 0.041 0.000 0.880 107 P CB 0.211 31.926 31.700 0.024 0.000 0.791 108 E N -0.644 119.588 120.200 0.054 0.000 2.268 108 E HA -0.117 4.232 4.350 -0.001 0.000 0.195 108 E C 1.276 177.941 176.600 0.109 0.000 0.995 108 E CA 1.011 57.435 56.400 0.040 0.000 0.836 108 E CB -0.524 29.203 29.700 0.045 0.000 0.763 108 E HN 0.324 nan 8.360 nan 0.000 0.491 109 K N 0.374 120.919 120.400 0.241 0.000 2.397 109 K HA 0.195 4.514 4.320 -0.001 0.000 0.202 109 K C -0.043 176.756 176.600 0.331 0.000 1.022 109 K CA -0.221 56.361 56.287 0.492 0.000 1.141 109 K CB 0.526 33.206 32.500 0.299 0.000 0.857 109 K HN -0.053 nan 8.250 nan 0.000 0.514 110 R N 0.666 121.273 120.500 0.178 0.000 2.438 110 R HA 0.217 4.556 4.340 -0.001 0.000 0.287 110 R C 0.396 176.765 176.300 0.115 0.000 1.077 110 R CA -0.117 56.056 56.100 0.121 0.000 1.034 110 R CB 1.086 31.426 30.300 0.067 0.000 0.993 110 R HN 0.122 nan 8.270 nan 0.000 0.459 111 G N 0.349 109.213 108.800 0.107 0.000 2.816 111 G HA2 0.215 4.174 3.960 -0.001 0.000 0.288 111 G HA3 0.215 4.174 3.960 -0.001 0.000 0.288 111 G C -0.119 174.791 174.900 0.017 0.000 1.334 111 G CA -0.768 44.387 45.100 0.092 0.000 0.978 111 G HN 0.640 nan 8.290 nan 0.000 0.493 112 K N -1.175 119.167 120.400 -0.097 0.000 2.487 112 K HA 0.153 4.473 4.320 -0.001 0.000 0.192 112 K C -0.702 175.681 176.600 -0.362 0.000 1.027 112 K CA 0.259 56.391 56.287 -0.258 0.000 1.054 112 K CB -0.043 32.227 32.500 -0.384 0.000 0.824 112 K HN 0.340 nan 8.250 nan 0.000 0.510 113 Y N 0.681 121.011 120.300 0.051 0.000 2.420 113 Y HA 0.360 4.909 4.550 -0.002 0.000 0.334 113 Y C -0.080 175.868 175.900 0.080 0.000 1.094 113 Y CA -1.300 56.836 58.100 0.060 0.000 1.126 113 Y CB 1.873 40.355 38.460 0.036 0.000 1.217 113 Y HN -0.310 nan 8.280 nan 0.000 0.462 114 V N 4.108 124.191 119.914 0.282 0.000 2.417 114 V HA 0.501 4.621 4.120 -0.001 0.000 0.291 114 V C -0.659 175.602 176.094 0.277 0.000 1.024 114 V CA -0.814 61.634 62.300 0.246 0.000 0.861 114 V CB 1.446 33.411 31.823 0.237 0.000 0.985 114 V HN 0.524 nan 8.190 nan 0.000 0.436 115 V N 3.851 123.913 119.914 0.247 0.000 2.540 115 V HA 0.464 4.583 4.120 -0.001 0.000 0.302 115 V C -0.312 175.992 176.094 0.350 0.000 1.035 115 V CA -0.485 61.968 62.300 0.255 0.000 0.873 115 V CB 1.901 33.835 31.823 0.184 0.000 0.992 115 V HN 0.951 nan 8.190 nan 0.000 0.428 116 C N 5.927 125.437 119.300 0.349 0.000 2.379 116 C HA 0.905 5.364 4.460 -0.001 0.000 0.323 116 C C -0.387 174.858 174.990 0.424 0.000 1.262 116 C CA -0.794 58.431 59.018 0.345 0.000 1.581 116 C CB -0.014 27.947 27.740 0.368 0.000 2.221 116 C HN 0.854 nan 8.230 nan 0.000 0.497 117 F N 0.503 120.545 119.950 0.154 0.000 2.668 117 F HA 0.638 5.165 4.527 0.000 0.000 0.309 117 F C -1.142 174.612 175.800 -0.076 0.000 1.117 117 F CA -1.006 57.062 58.000 0.114 0.000 0.951 117 F CB 1.092 40.155 39.000 0.105 0.000 1.323 117 F HN 0.321 nan 8.300 nan 0.000 0.451 118 D N 3.781 124.280 120.400 0.164 0.000 2.464 118 D HA 0.336 4.976 4.640 -0.001 0.000 0.243 118 D C -1.760 174.670 176.300 0.218 0.000 1.104 118 D CA -2.463 51.537 54.000 0.000 0.000 0.883 118 D CB 1.918 42.773 40.800 0.092 0.000 1.050 118 D HN 0.310 nan 8.370 nan 0.000 0.524 119 P HA -0.142 nan 4.420 nan 0.000 0.216 119 P C 0.296 177.719 177.300 0.204 0.000 1.157 119 P CA 0.649 63.930 63.100 0.302 0.000 0.880 119 P CB 0.800 32.657 31.700 0.262 0.000 0.791 120 L N -0.883 120.425 121.223 0.141 0.000 2.505 120 L HA 0.485 4.824 4.340 -0.001 0.000 0.266 120 L C -1.606 175.316 176.870 0.087 0.000 0.954 120 L CA -0.790 54.133 54.840 0.139 0.000 0.852 120 L CB 2.175 44.301 42.059 0.112 0.000 1.282 120 L HN -0.288 nan 8.230 nan 0.000 0.403 121 D N 2.917 123.367 120.400 0.083 0.000 2.256 121 D HA 0.654 5.294 4.640 -0.001 0.000 0.246 121 D C 0.834 177.150 176.300 0.027 0.000 1.042 121 D CA 0.694 54.718 54.000 0.041 0.000 0.841 121 D CB 1.695 42.507 40.800 0.020 0.000 1.223 121 D HN 0.932 nan 8.370 nan 0.000 0.470 122 G N 2.011 110.820 108.800 0.015 0.000 2.143 122 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.249 122 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.249 122 G C 1.237 176.151 174.900 0.024 0.000 0.981 122 G CA 0.581 45.685 45.100 0.008 0.000 0.665 122 G HN 0.484 nan 8.290 nan 0.000 0.528 123 S N 0.905 116.625 115.700 0.033 0.000 2.365 123 S HA -0.206 4.264 4.470 -0.001 0.000 0.225 123 S C 2.711 177.329 174.600 0.029 0.000 1.039 123 S CA 2.499 60.720 58.200 0.035 0.000 1.033 123 S CB -0.540 62.680 63.200 0.033 0.000 0.887 123 S HN 1.621 nan 8.310 nan 0.000 0.447 124 S N 2.455 118.171 115.700 0.027 0.000 2.402 124 S HA -0.148 4.321 4.470 -0.001 0.000 0.233 124 S C 1.118 175.736 174.600 0.029 0.000 1.030 124 S CA 1.507 59.723 58.200 0.028 0.000 1.003 124 S CB -0.610 62.609 63.200 0.032 0.000 0.813 124 S HN 0.491 nan 8.310 nan 0.000 0.477 125 N N 0.712 119.428 118.700 0.027 0.000 2.313 125 N HA 0.377 5.116 4.740 -0.001 0.000 0.207 125 N C 0.793 176.317 175.510 0.023 0.000 1.141 125 N CA 0.032 53.097 53.050 0.025 0.000 0.830 125 N CB -0.083 38.414 38.487 0.017 0.000 1.008 125 N HN 0.508 nan 8.380 nan 0.000 0.481 126 I N -0.270 120.315 120.570 0.026 0.000 3.564 126 I HA -0.081 4.089 4.170 -0.001 0.000 0.294 126 I C 0.299 176.431 176.117 0.024 0.000 1.289 126 I CA 0.658 61.974 61.300 0.027 0.000 1.325 126 I CB 0.233 38.251 38.000 0.029 0.000 1.039 126 I HN 0.042 nan 8.210 nan 0.000 0.474 127 D N 0.144 120.558 120.400 0.025 0.000 2.183 127 D HA -0.151 4.488 4.640 -0.001 0.000 0.203 127 D C 1.870 178.182 176.300 0.021 0.000 0.969 127 D CA 1.161 55.176 54.000 0.025 0.000 0.842 127 D CB -0.064 40.752 40.800 0.027 0.000 0.957 127 D HN 0.553 nan 8.370 nan 0.000 0.484 128 C N -0.177 119.135 119.300 0.019 0.000 2.525 128 C HA 0.464 4.924 4.460 -0.001 0.000 0.313 128 C C 0.839 175.838 174.990 0.014 0.000 1.311 128 C CA -0.873 58.154 59.018 0.016 0.000 1.725 128 C CB -1.666 26.084 27.740 0.017 0.000 1.926 128 C HN 0.323 nan 8.230 nan 0.000 0.595 129 L N -0.438 120.794 121.223 0.015 0.000 3.742 129 L HA -0.157 4.182 4.340 -0.001 0.000 0.431 129 L C 0.437 177.318 176.870 0.019 0.000 1.220 129 L CA 0.235 55.085 54.840 0.017 0.000 0.863 129 L CB -1.942 40.124 42.059 0.011 0.000 1.751 129 L HN 0.543 nan 8.230 nan 0.000 0.922 130 V N 0.310 120.235 119.914 0.018 0.000 2.732 130 V HA 0.370 4.489 4.120 -0.001 0.000 0.297 130 V C 1.195 177.302 176.094 0.021 0.000 1.060 130 V CA 0.193 62.499 62.300 0.011 0.000 1.038 130 V CB 1.927 33.748 31.823 -0.002 0.000 1.003 130 V HN 0.396 nan 8.190 nan 0.000 0.481 131 S N 5.091 120.800 115.700 0.015 0.000 2.563 131 S HA 0.274 4.744 4.470 -0.001 0.000 0.294 131 S C -0.133 174.483 174.600 0.027 0.000 1.279 131 S CA 0.163 58.379 58.200 0.027 0.000 1.069 131 S CB 0.474 63.674 63.200 -0.001 0.000 0.828 131 S HN 1.139 nan 8.310 nan 0.000 0.497 132 V N 0.157 120.122 119.914 0.085 0.000 3.181 132 V HA 1.112 5.231 4.120 -0.001 0.000 0.314 132 V C 0.296 176.439 176.094 0.081 0.000 1.173 132 V CA -0.437 61.923 62.300 0.101 0.000 1.052 132 V CB 1.633 33.557 31.823 0.169 0.000 1.123 132 V HN 1.043 nan 8.190 nan 0.000 0.454 133 G N -0.794 108.046 108.800 0.067 0.000 2.576 133 G HA2 0.592 4.551 3.960 -0.001 0.000 0.290 133 G HA3 0.592 4.551 3.960 -0.001 0.000 0.290 133 G C -1.263 173.657 174.900 0.033 0.000 1.442 133 G CA -0.295 44.730 45.100 -0.125 0.000 0.792 133 G HN 0.892 nan 8.290 nan 0.000 0.491 134 T N 0.830 115.383 114.554 -0.000 0.000 2.807 134 T HA 0.645 4.994 4.350 -0.001 0.000 0.279 134 T C -0.076 174.731 174.700 0.177 0.000 0.993 134 T CA -0.124 62.076 62.100 0.166 0.000 0.970 134 T CB 1.044 70.062 68.868 0.249 0.000 0.950 134 T HN 0.425 nan 8.240 nan 0.000 0.441 135 I N 3.850 124.539 120.570 0.199 0.000 2.648 135 I HA 0.763 4.932 4.170 -0.001 0.000 0.304 135 I C -0.875 175.408 176.117 0.277 0.000 1.009 135 I CA -1.186 60.201 61.300 0.146 0.000 1.114 135 I CB 1.713 39.769 38.000 0.093 0.000 1.293 135 I HN 0.662 nan 8.210 nan 0.000 0.449 136 F N 1.909 121.935 119.950 0.126 0.000 2.665 136 F HA 0.856 5.383 4.527 -0.000 0.000 0.308 136 F C -0.775 175.032 175.800 0.011 0.000 1.112 136 F CA -0.925 57.141 58.000 0.109 0.000 0.972 136 F CB 1.234 40.264 39.000 0.050 0.000 1.295 136 F HN 0.440 nan 8.300 nan 0.000 0.440 137 G N 2.455 111.390 108.800 0.226 0.000 2.662 137 G HA2 0.690 4.649 3.960 -0.001 0.000 0.302 137 G HA3 0.690 4.649 3.960 -0.001 0.000 0.302 137 G C -1.960 172.863 174.900 -0.128 0.000 1.389 137 G CA -0.974 44.075 45.100 -0.085 0.000 0.998 137 G HN 0.808 nan 8.290 nan 0.000 0.502 138 I N 1.765 122.154 120.570 -0.301 0.000 2.410 138 I HA 0.366 4.536 4.170 -0.001 0.000 0.286 138 I C -1.041 174.902 176.117 -0.290 0.000 1.009 138 I CA -0.714 60.464 61.300 -0.203 0.000 1.111 138 I CB 1.556 39.478 38.000 -0.130 0.000 1.262 138 I HN 0.371 nan 8.210 nan 0.000 0.443 139 Y N 4.042 124.415 120.300 0.122 0.000 2.528 139 Y HA 0.603 5.153 4.550 -0.001 0.000 0.335 139 Y C 0.209 176.230 175.900 0.202 0.000 1.093 139 Y CA -1.004 57.169 58.100 0.121 0.000 1.134 139 Y CB 1.317 39.825 38.460 0.081 0.000 1.253 139 Y HN 0.440 nan 8.280 nan 0.000 0.478 140 R N 1.941 122.631 120.500 0.317 0.000 2.312 140 R HA 0.271 4.610 4.340 -0.001 0.000 0.311 140 R C -0.446 175.902 176.300 0.080 0.000 1.004 140 R CA -0.762 55.421 56.100 0.139 0.000 0.902 140 R CB 0.670 31.012 30.300 0.070 0.000 1.073 140 R HN 0.689 nan 8.270 nan 0.000 0.457 141 K N 3.279 123.686 120.400 0.013 0.000 2.489 141 K HA -0.100 4.219 4.320 -0.001 0.000 0.278 141 K C -0.112 176.485 176.600 -0.006 0.000 1.000 141 K CA 0.311 56.604 56.287 0.011 0.000 1.012 141 K CB 0.761 33.254 32.500 -0.011 0.000 0.903 141 K HN 0.471 nan 8.250 nan 0.000 0.485 142 K N 1.449 121.847 120.400 -0.002 0.000 2.167 142 K HA 0.044 4.363 4.320 -0.001 0.000 0.214 142 K C -0.071 176.523 176.600 -0.011 0.000 1.024 142 K CA 0.854 57.136 56.287 -0.007 0.000 0.951 142 K CB -0.241 32.254 32.500 -0.009 0.000 0.907 142 K HN 0.789 nan 8.250 nan 0.000 0.459 143 S N 0.561 116.254 115.700 -0.011 0.000 2.560 143 S HA -0.008 4.461 4.470 -0.001 0.000 0.284 143 S C 0.630 175.224 174.600 -0.010 0.000 1.327 143 S CA 0.123 58.317 58.200 -0.010 0.000 1.055 143 S CB 0.839 64.033 63.200 -0.010 0.000 0.868 143 S HN 0.391 nan 8.310 nan 0.000 0.506 144 T N -0.349 114.199 114.554 -0.010 0.000 3.272 144 T HA 0.131 4.480 4.350 -0.001 0.000 0.250 144 T C 0.159 174.854 174.700 -0.008 0.000 1.082 144 T CA -0.408 61.686 62.100 -0.011 0.000 0.968 144 T CB -0.551 68.311 68.868 -0.011 0.000 1.015 144 T HN 0.612 nan 8.240 nan 0.000 0.563 145 D N 1.943 122.339 120.400 -0.006 0.000 2.356 145 D HA 0.157 4.796 4.640 -0.001 0.000 0.258 145 D C 0.398 176.696 176.300 -0.003 0.000 1.279 145 D CA -0.278 53.719 54.000 -0.005 0.000 1.016 145 D CB 0.444 41.242 40.800 -0.005 0.000 1.107 145 D HN 0.249 nan 8.370 nan 0.000 0.544 146 E N 1.033 121.232 120.200 -0.001 0.000 2.338 146 E HA 0.144 4.494 4.350 -0.001 0.000 0.272 146 E C -2.266 174.337 176.600 0.005 0.000 1.029 146 E CA -1.528 54.873 56.400 0.002 0.000 0.872 146 E CB 0.579 30.280 29.700 0.001 0.000 1.015 146 E HN 0.032 nan 8.360 nan 0.000 0.417 147 P HA -0.028 nan 4.420 nan 0.000 0.263 147 P C -1.078 176.232 177.300 0.017 0.000 1.195 147 P CA 0.193 63.303 63.100 0.017 0.000 0.762 147 P CB 0.588 32.304 31.700 0.026 0.000 0.799 148 S N 0.692 116.402 115.700 0.016 0.000 2.671 148 S HA 0.225 4.694 4.470 -0.001 0.000 0.277 148 S C 1.050 175.660 174.600 0.017 0.000 1.165 148 S CA -0.779 57.429 58.200 0.013 0.000 0.822 148 S CB 1.569 64.772 63.200 0.004 0.000 1.150 148 S HN 0.410 nan 8.310 nan 0.000 0.479 149 E N 0.862 121.073 120.200 0.018 0.000 2.219 149 E HA -0.249 4.100 4.350 -0.001 0.000 0.198 149 E C 1.825 178.426 176.600 0.002 0.000 0.998 149 E CA 1.559 57.971 56.400 0.019 0.000 0.818 149 E CB -0.142 29.575 29.700 0.030 0.000 0.741 149 E HN 0.627 nan 8.360 nan 0.000 0.477 150 K N 0.632 121.030 120.400 -0.003 0.000 2.063 150 K HA -0.219 4.101 4.320 -0.001 0.000 0.208 150 K C 1.377 177.962 176.600 -0.025 0.000 1.048 150 K CA 1.868 58.146 56.287 -0.015 0.000 0.928 150 K CB -0.120 32.373 32.500 -0.012 0.000 0.713 150 K HN 0.156 nan 8.250 nan 0.000 0.442 151 D N 0.244 120.637 120.400 -0.011 0.000 2.311 151 D HA -0.145 4.494 4.640 -0.001 0.000 0.212 151 D C 1.411 177.695 176.300 -0.027 0.000 0.972 151 D CA 1.142 55.134 54.000 -0.012 0.000 0.887 151 D CB 0.141 40.949 40.800 0.014 0.000 0.915 151 D HN 0.431 nan 8.370 nan 0.000 0.497 152 A N 0.198 123.005 122.820 -0.021 0.000 2.218 152 A HA 0.090 4.410 4.320 -0.001 0.000 0.209 152 A C 1.753 179.263 177.584 -0.124 0.000 1.168 152 A CA -0.102 51.919 52.037 -0.027 0.000 0.804 152 A CB -0.133 18.886 19.000 0.032 0.000 0.834 152 A HN 0.148 nan 8.150 nan 0.000 0.482 153 L N 0.851 122.001 121.223 -0.121 0.000 2.779 153 L HA 0.088 4.428 4.340 -0.001 0.000 0.239 153 L C 0.232 176.986 176.870 -0.194 0.000 1.245 153 L CA -0.148 54.611 54.840 -0.134 0.000 1.064 153 L CB -0.566 41.445 42.059 -0.080 0.000 1.350 153 L HN 0.453 nan 8.230 nan 0.000 0.455 154 Q N 1.670 121.255 119.800 -0.359 0.000 2.306 154 Q HA 0.306 4.645 4.340 -0.001 0.000 0.241 154 Q C -2.131 173.647 176.000 -0.370 0.000 0.948 154 Q CA -1.875 53.692 55.803 -0.394 0.000 0.886 154 Q CB 0.925 29.321 28.738 -0.569 0.000 1.227 154 Q HN 0.016 nan 8.270 nan 0.000 0.457 155 P HA 0.013 nan 4.420 nan 0.000 0.282 155 P C 0.227 177.581 177.300 0.091 0.000 1.249 155 P CA -0.085 62.993 63.100 -0.036 0.000 0.806 155 P CB 0.899 32.600 31.700 0.001 0.000 0.984 156 G N 2.456 111.362 108.800 0.177 0.000 2.549 156 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.222 156 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.222 156 G C 1.591 176.670 174.900 0.298 0.000 1.100 156 G CA 0.470 45.750 45.100 0.299 0.000 0.739 156 G HN 0.424 nan 8.290 nan 0.000 0.577 157 R N 0.674 121.301 120.500 0.211 0.000 2.237 157 R HA 0.044 4.383 4.340 -0.001 0.000 0.219 157 R C 1.516 177.948 176.300 0.220 0.000 1.080 157 R CA 0.753 56.970 56.100 0.195 0.000 0.995 157 R CB -0.240 30.132 30.300 0.119 0.000 0.875 157 R HN 0.244 nan 8.270 nan 0.000 0.462 158 N N -0.140 118.707 118.700 0.244 0.000 2.322 158 N HA 0.037 4.776 4.740 -0.001 0.000 0.194 158 N C -0.306 175.413 175.510 0.348 0.000 1.126 158 N CA 0.084 53.288 53.050 0.256 0.000 0.845 158 N CB 0.137 38.730 38.487 0.176 0.000 0.976 158 N HN 0.190 nan 8.380 nan 0.000 0.475 159 L N 0.556 121.932 121.223 0.254 0.000 2.514 159 L HA -0.013 4.326 4.340 -0.001 0.000 0.280 159 L C 1.457 178.255 176.870 -0.120 0.000 1.223 159 L CA -0.146 54.595 54.840 -0.165 0.000 0.864 159 L CB 0.910 42.560 42.059 -0.681 0.000 1.118 159 L HN -0.099 nan 8.230 nan 0.000 0.494 160 V N 1.940 121.760 119.914 -0.157 0.000 3.263 160 V HA 0.328 4.447 4.120 -0.001 0.000 0.248 160 V C 0.531 176.571 176.094 -0.090 0.000 1.145 160 V CA 0.914 63.202 62.300 -0.020 0.000 1.107 160 V CB 0.198 32.066 31.823 0.075 0.000 0.797 160 V HN 0.858 nan 8.190 nan 0.000 0.467 161 A N -0.770 121.884 122.820 -0.276 0.000 2.590 161 A HA 0.878 5.197 4.320 -0.001 0.000 0.296 161 A C -1.034 176.370 177.584 -0.300 0.000 1.050 161 A CA 0.202 52.117 52.037 -0.203 0.000 0.697 161 A CB 1.043 20.020 19.000 -0.038 0.000 1.277 161 A HN 0.883 nan 8.150 nan 0.000 0.411 162 A N -0.208 122.472 122.820 -0.232 0.000 2.599 162 A HA 1.105 5.424 4.320 -0.001 0.000 0.290 162 A C 0.024 177.328 177.584 -0.466 0.000 1.101 162 A CA 0.081 51.915 52.037 -0.338 0.000 0.674 162 A CB 1.035 19.794 19.000 -0.403 0.000 1.277 162 A HN 2.865 nan 8.150 nan 0.000 0.419 163 G N -1.538 106.616 108.800 -1.076 0.000 2.317 163 G HA2 0.665 4.625 3.960 -0.001 0.000 0.293 163 G HA3 0.665 4.625 3.960 -0.001 0.000 0.293 163 G C -1.494 172.785 174.900 -1.035 0.000 1.287 163 G CA 0.373 44.922 45.100 -0.918 0.000 0.850 163 G HN 2.306 nan 8.290 nan 0.000 0.515 164 Y N -2.593 117.389 120.300 -0.529 0.000 2.656 164 Y HA 0.863 5.412 4.550 -0.001 0.000 0.334 164 Y C -0.397 175.407 175.900 -0.159 0.000 1.179 164 Y CA -1.325 56.603 58.100 -0.287 0.000 1.050 164 Y CB 1.249 39.564 38.460 -0.241 0.000 1.308 164 Y HN 1.523 nan 8.280 nan 0.000 0.456 165 A N 2.288 125.104 122.820 -0.006 0.000 2.318 165 A HA 0.696 5.015 4.320 -0.001 0.000 0.317 165 A C -2.033 175.315 177.584 -0.394 0.000 1.159 165 A CA -0.677 51.236 52.037 -0.207 0.000 0.799 165 A CB 1.233 20.139 19.000 -0.157 0.000 1.194 165 A HN 0.883 nan 8.150 nan 0.000 0.479 166 L N 3.019 124.030 121.223 -0.353 0.000 2.287 166 L HA 0.606 4.945 4.340 -0.001 0.000 0.287 166 L C -1.519 175.122 176.870 -0.382 0.000 1.022 166 L CA -0.363 54.262 54.840 -0.358 0.000 0.814 166 L CB 0.452 42.362 42.059 -0.249 0.000 1.217 166 L HN 0.563 nan 8.230 nan 0.000 0.420 167 Y N 5.472 125.786 120.300 0.023 0.000 2.817 167 Y HA 0.592 5.141 4.550 -0.002 0.000 0.339 167 Y C 0.986 176.890 175.900 0.006 0.000 1.281 167 Y CA -0.315 57.797 58.100 0.020 0.000 1.564 167 Y CB 0.149 38.624 38.460 0.024 0.000 1.628 167 Y HN 0.717 nan 8.280 nan 0.000 0.489 168 G N 0.342 109.190 108.800 0.079 0.000 3.227 168 G HA2 0.118 4.077 3.960 -0.001 0.000 0.171 168 G HA3 0.118 4.077 3.960 -0.001 0.000 0.171 168 G C 1.189 176.123 174.900 0.056 0.000 1.463 168 G CA 0.068 45.200 45.100 0.054 0.000 1.016 168 G HN 0.377 nan 8.290 nan 0.000 0.594 169 S N -0.682 115.043 115.700 0.042 0.000 2.419 169 S HA 0.306 4.776 4.470 -0.001 0.000 0.235 169 S C 0.912 175.534 174.600 0.037 0.000 1.019 169 S CA 1.357 59.578 58.200 0.036 0.000 0.982 169 S CB -0.350 62.871 63.200 0.035 0.000 0.789 169 S HN 1.510 nan 8.310 nan 0.000 0.490 170 A N -0.301 122.544 122.820 0.043 0.000 2.593 170 A HA 0.671 4.991 4.320 -0.001 0.000 0.290 170 A C -0.681 176.943 177.584 0.066 0.000 1.126 170 A CA -0.725 51.339 52.037 0.044 0.000 0.695 170 A CB 0.993 20.013 19.000 0.033 0.000 1.290 170 A HN 0.128 nan 8.150 nan 0.000 0.414 171 T N 1.867 116.474 114.554 0.089 0.000 2.743 171 T HA 0.544 4.894 4.350 -0.001 0.000 0.292 171 T C -0.224 174.572 174.700 0.159 0.000 0.972 171 T CA 0.142 62.333 62.100 0.151 0.000 0.967 171 T CB 0.200 69.216 68.868 0.246 0.000 0.926 171 T HN 0.617 nan 8.240 nan 0.000 0.459 172 M N 4.484 124.132 119.600 0.080 0.000 2.602 172 M HA 0.707 5.186 4.480 -0.001 0.000 0.312 172 M C -1.859 174.429 176.300 -0.021 0.000 1.181 172 M CA -1.109 54.235 55.300 0.074 0.000 0.910 172 M CB 1.931 34.491 32.600 -0.068 0.000 1.723 172 M HN 0.541 nan 8.290 nan 0.000 0.459 173 L N 4.458 125.645 121.223 -0.059 0.000 2.372 173 L HA 0.613 4.953 4.340 -0.001 0.000 0.274 173 L C -1.731 174.989 176.870 -0.250 0.000 0.988 173 L CA -0.743 53.928 54.840 -0.282 0.000 0.833 173 L CB 1.803 43.463 42.059 -0.664 0.000 1.236 173 L HN 0.548 nan 8.230 nan 0.000 0.410 174 V N 5.822 125.436 119.914 -0.499 0.000 2.383 174 V HA 0.361 4.480 4.120 -0.001 0.000 0.275 174 V C -0.273 175.605 176.094 -0.360 0.000 1.036 174 V CA -0.461 61.550 62.300 -0.481 0.000 0.889 174 V CB 1.490 32.798 31.823 -0.860 0.000 0.985 174 V HN 0.553 nan 8.190 nan 0.000 0.459 175 L N 5.542 126.702 121.223 -0.105 0.000 2.325 175 L HA 0.893 5.232 4.340 -0.001 0.000 0.281 175 L C 0.023 176.919 176.870 0.044 0.000 1.004 175 L CA -0.203 54.640 54.840 0.005 0.000 0.823 175 L CB 1.383 43.503 42.059 0.102 0.000 1.236 175 L HN 0.688 nan 8.230 nan 0.000 0.415 176 A N 6.678 129.542 122.820 0.072 0.000 2.304 176 A HA 0.876 5.195 4.320 -0.001 0.000 0.314 176 A C -0.650 177.122 177.584 0.314 0.000 1.187 176 A CA -0.539 51.598 52.037 0.167 0.000 0.810 176 A CB 0.789 19.901 19.000 0.185 0.000 1.183 176 A HN 0.802 nan 8.150 nan 0.000 0.487 177 M N 0.510 120.274 119.600 0.273 0.000 2.745 177 M HA 0.285 4.764 4.480 -0.001 0.000 0.290 177 M C 0.542 176.986 176.300 0.240 0.000 1.262 177 M CA -0.762 54.708 55.300 0.284 0.000 0.795 177 M CB 1.368 34.085 32.600 0.194 0.000 1.758 177 M HN 0.769 nan 8.290 nan 0.000 0.461 178 D N 0.771 121.302 120.400 0.219 0.000 2.190 178 D HA -0.143 4.497 4.640 -0.001 0.000 0.200 178 D C 1.618 177.967 176.300 0.081 0.000 0.992 178 D CA 1.616 55.700 54.000 0.139 0.000 0.854 178 D CB 0.079 40.953 40.800 0.125 0.000 0.936 178 D HN 0.721 nan 8.370 nan 0.000 0.462 179 C N -1.202 118.156 119.300 0.097 0.000 2.546 179 C HA 0.646 5.105 4.460 -0.001 0.000 0.275 179 C C 1.295 176.334 174.990 0.082 0.000 1.393 179 C CA -0.001 59.067 59.018 0.085 0.000 1.703 179 C CB -1.284 26.516 27.740 0.100 0.000 1.710 179 C HN 0.455 nan 8.230 nan 0.000 0.581 180 G N -0.409 108.429 108.800 0.063 0.000 2.422 180 G HA2 0.210 4.170 3.960 -0.001 0.000 0.607 180 G HA3 0.210 4.170 3.960 -0.001 0.000 0.607 180 G C -1.172 173.751 174.900 0.039 0.000 1.270 180 G CA -0.270 44.848 45.100 0.030 0.000 0.992 180 G HN 0.773 nan 8.290 nan 0.000 0.499 181 V N 1.923 121.834 119.914 -0.004 0.000 2.417 181 V HA 0.628 4.748 4.120 -0.001 0.000 0.291 181 V C -0.315 175.727 176.094 -0.087 0.000 1.024 181 V CA -1.049 61.236 62.300 -0.025 0.000 0.861 181 V CB 1.626 33.425 31.823 -0.040 0.000 0.985 181 V HN 0.692 nan 8.190 nan 0.000 0.436 182 N N 2.419 121.039 118.700 -0.133 0.000 2.269 182 N HA 0.523 5.262 4.740 -0.001 0.000 0.304 182 N C -1.256 174.011 175.510 -0.405 0.000 1.072 182 N CA -0.355 52.486 53.050 -0.348 0.000 0.802 182 N CB 2.241 40.378 38.487 -0.583 0.000 1.348 182 N HN 0.546 nan 8.380 nan 0.000 0.484 183 C N 1.907 120.891 119.300 -0.527 0.000 2.351 183 C HA 0.608 5.067 4.460 -0.001 0.000 0.326 183 C C -0.508 174.132 174.990 -0.584 0.000 1.272 183 C CA -0.730 58.060 59.018 -0.380 0.000 1.650 183 C CB -1.135 26.490 27.740 -0.191 0.000 2.257 183 C HN 0.544 nan 8.230 nan 0.000 0.505 184 F N 2.844 122.705 119.950 -0.149 0.000 2.493 184 F HA 0.570 5.097 4.527 -0.001 0.000 0.329 184 F C 0.193 176.063 175.800 0.116 0.000 1.126 184 F CA -0.824 57.151 58.000 -0.041 0.000 0.937 184 F CB 1.220 40.170 39.000 -0.082 0.000 1.146 184 F HN 0.389 nan 8.300 nan 0.000 0.442 185 M N 3.960 123.716 119.600 0.261 0.000 2.233 185 M HA 0.460 4.939 4.480 -0.001 0.000 0.355 185 M C -1.243 175.189 176.300 0.220 0.000 1.191 185 M CA -0.816 54.605 55.300 0.203 0.000 1.101 185 M CB 1.063 33.713 32.600 0.083 0.000 1.592 185 M HN 0.543 nan 8.290 nan 0.000 0.461 186 L N 5.237 126.513 121.223 0.088 0.000 2.283 186 L HA 0.339 4.678 4.340 -0.001 0.000 0.287 186 L C -0.729 176.041 176.870 -0.167 0.000 1.073 186 L CA 0.247 54.918 54.840 -0.281 0.000 0.822 186 L CB 0.221 41.981 42.059 -0.497 0.000 1.186 186 L HN 0.626 nan 8.230 nan 0.000 0.436 187 D N 7.558 127.865 120.400 -0.155 0.000 2.365 187 D HA 0.181 4.820 4.640 -0.001 0.000 0.237 187 D C -1.787 174.438 176.300 -0.124 0.000 1.190 187 D CA -1.768 52.176 54.000 -0.093 0.000 0.867 187 D CB 1.673 42.440 40.800 -0.055 0.000 1.050 187 D HN 0.433 nan 8.370 nan 0.000 0.491 188 P HA -0.069 nan 4.420 nan 0.000 0.223 188 P C 0.995 178.252 177.300 -0.072 0.000 1.151 188 P CA 0.421 63.464 63.100 -0.096 0.000 0.787 188 P CB 0.336 31.995 31.700 -0.069 0.000 0.788 189 A N 0.756 123.543 122.820 -0.056 0.000 2.014 189 A HA -0.042 4.278 4.320 -0.001 0.000 0.218 189 A C 2.017 179.575 177.584 -0.043 0.000 1.163 189 A CA 1.375 53.387 52.037 -0.042 0.000 0.652 189 A CB -1.083 17.898 19.000 -0.031 0.000 0.808 189 A HN 0.413 nan 8.150 nan 0.000 0.449 190 I N -5.951 114.588 120.570 -0.052 0.000 4.102 190 I HA 0.497 4.666 4.170 -0.001 0.000 0.325 190 I C 0.870 176.947 176.117 -0.067 0.000 1.471 190 I CA 0.219 61.490 61.300 -0.047 0.000 1.133 190 I CB 0.047 38.027 38.000 -0.033 0.000 1.184 190 I HN 0.239 nan 8.210 nan 0.000 0.451 191 G N 2.228 110.969 108.800 -0.098 0.000 2.393 191 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.299 191 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.299 191 G C -0.303 174.506 174.900 -0.152 0.000 0.990 191 G CA 1.001 46.017 45.100 -0.140 0.000 1.118 191 G HN 0.697 nan 8.290 nan 0.000 0.513 192 E N -1.157 118.944 120.200 -0.164 0.000 2.293 192 E HA 0.704 5.054 4.350 -0.001 0.000 0.270 192 E C -0.780 175.739 176.600 -0.136 0.000 0.879 192 E CA -1.107 55.232 56.400 -0.102 0.000 0.756 192 E CB 0.724 30.410 29.700 -0.022 0.000 1.208 192 E HN 0.041 nan 8.360 nan 0.000 0.428 193 F N 3.613 123.566 119.950 0.006 0.000 2.390 193 F HA 0.374 4.900 4.527 -0.002 0.000 0.361 193 F C -0.163 175.716 175.800 0.132 0.000 1.124 193 F CA -0.499 57.527 58.000 0.043 0.000 1.149 193 F CB 0.408 39.381 39.000 -0.045 0.000 1.160 193 F HN 0.350 nan 8.300 nan 0.000 0.501 194 I N 4.811 125.562 120.570 0.302 0.000 2.342 194 I HA 0.142 4.312 4.170 -0.001 0.000 0.291 194 I C -0.357 175.888 176.117 0.214 0.000 1.010 194 I CA -0.697 60.742 61.300 0.231 0.000 1.308 194 I CB 1.073 39.137 38.000 0.106 0.000 1.400 194 I HN 0.271 nan 8.210 nan 0.000 0.488 195 L N 8.828 130.143 121.223 0.154 0.000 2.565 195 L HA 0.122 4.462 4.340 -0.001 0.000 0.275 195 L C 0.833 177.574 176.870 -0.215 0.000 1.137 195 L CA 0.572 55.245 54.840 -0.278 0.000 0.915 195 L CB 0.337 42.212 42.059 -0.307 0.000 1.232 195 L HN 0.570 nan 8.230 nan 0.000 0.473 196 V N 0.024 119.789 119.914 -0.248 0.000 3.528 196 V HA 0.486 4.606 4.120 -0.001 0.000 0.294 196 V C -0.151 175.843 176.094 -0.167 0.000 1.404 196 V CA 0.048 62.258 62.300 -0.149 0.000 1.065 196 V CB 0.057 31.833 31.823 -0.079 0.000 0.904 196 V HN 0.753 nan 8.190 nan 0.000 0.435 197 D N 1.059 121.308 120.400 -0.253 0.000 2.328 197 D HA 0.331 4.971 4.640 -0.001 0.000 0.243 197 D C -0.634 175.507 176.300 -0.265 0.000 1.324 197 D CA -0.139 53.736 54.000 -0.209 0.000 0.966 197 D CB 1.538 42.233 40.800 -0.174 0.000 1.324 197 D HN 0.267 nan 8.370 nan 0.000 0.549 198 K N 1.352 121.627 120.400 -0.209 0.000 2.270 198 K HA 0.156 4.475 4.320 -0.001 0.000 0.276 198 K C -0.130 176.393 176.600 -0.129 0.000 1.023 198 K CA -0.334 55.839 56.287 -0.191 0.000 0.955 198 K CB 0.603 33.035 32.500 -0.112 0.000 0.975 198 K HN 0.373 nan 8.250 nan 0.000 0.471 199 D N 2.151 122.487 120.400 -0.106 0.000 2.982 199 D HA -0.177 4.462 4.640 -0.001 0.000 0.207 199 D C -0.852 175.409 176.300 -0.066 0.000 1.258 199 D CA 0.317 54.283 54.000 -0.058 0.000 0.758 199 D CB -0.364 40.427 40.800 -0.015 0.000 0.886 199 D HN 0.175 nan 8.370 nan 0.000 0.389 200 V N 3.007 122.869 119.914 -0.086 0.000 2.843 200 V HA 0.223 4.342 4.120 -0.001 0.000 0.305 200 V C 0.890 176.948 176.094 -0.060 0.000 1.065 200 V CA 0.338 62.590 62.300 -0.081 0.000 1.116 200 V CB 1.472 33.238 31.823 -0.095 0.000 0.968 200 V HN 0.294 nan 8.190 nan 0.000 0.487 201 K N 3.794 124.161 120.400 -0.056 0.000 2.501 201 K HA 0.511 4.830 4.320 -0.001 0.000 0.252 201 K C -0.715 175.859 176.600 -0.045 0.000 0.934 201 K CA -0.573 55.688 56.287 -0.044 0.000 0.797 201 K CB 2.787 35.267 32.500 -0.034 0.000 1.270 201 K HN 0.623 nan 8.250 nan 0.000 0.431 202 I N 1.814 122.362 120.570 -0.038 0.000 2.581 202 I HA 0.127 4.296 4.170 -0.001 0.000 0.288 202 I C 0.197 176.303 176.117 -0.018 0.000 1.047 202 I CA -0.353 60.927 61.300 -0.033 0.000 1.374 202 I CB 0.714 38.698 38.000 -0.026 0.000 1.423 202 I HN 0.375 nan 8.210 nan 0.000 0.549 203 K N 5.721 126.113 120.400 -0.012 0.000 2.469 203 K HA -0.056 4.263 4.320 -0.001 0.000 0.274 203 K C 0.827 177.435 176.600 0.012 0.000 0.983 203 K CA 0.105 56.392 56.287 0.000 0.000 0.974 203 K CB 0.638 33.141 32.500 0.005 0.000 0.913 203 K HN 0.524 nan 8.250 nan 0.000 0.493 204 K N 2.292 122.702 120.400 0.017 0.000 2.026 204 K HA -0.147 4.172 4.320 -0.001 0.000 0.208 204 K C 0.230 176.858 176.600 0.047 0.000 1.048 204 K CA 1.546 57.849 56.287 0.028 0.000 0.929 204 K CB 0.211 32.728 32.500 0.027 0.000 0.713 204 K HN 0.383 nan 8.250 nan 0.000 0.439 205 K N -0.461 119.968 120.400 0.048 0.000 2.371 205 K HA 0.347 4.666 4.320 -0.001 0.000 0.251 205 K C -0.911 175.709 176.600 0.033 0.000 0.934 205 K CA -0.727 55.604 56.287 0.074 0.000 0.798 205 K CB 2.064 34.622 32.500 0.096 0.000 1.204 205 K HN 0.224 nan 8.250 nan 0.000 0.427 206 G N 1.482 110.291 108.800 0.016 0.000 2.820 206 G HA2 0.377 4.336 3.960 -0.001 0.000 0.291 206 G HA3 0.377 4.336 3.960 -0.001 0.000 0.291 206 G C -0.715 173.949 174.900 -0.393 0.000 1.323 206 G CA -0.569 44.471 45.100 -0.099 0.000 1.055 206 G HN 0.591 nan 8.290 nan 0.000 0.520 207 K N -0.316 119.783 120.400 -0.501 0.000 2.792 207 K HA 0.397 4.716 4.320 -0.001 0.000 0.207 207 K C -0.685 175.506 176.600 -0.682 0.000 1.103 207 K CA 0.088 55.844 56.287 -0.885 0.000 1.048 207 K CB 0.561 32.818 32.500 -0.406 0.000 0.777 207 K HN 0.253 nan 8.250 nan 0.000 0.468 208 I N 1.347 121.646 120.570 -0.451 0.000 2.644 208 I HA 0.249 4.418 4.170 -0.001 0.000 0.291 208 I C -1.327 174.906 176.117 0.194 0.000 1.180 208 I CA -1.324 59.931 61.300 -0.074 0.000 1.040 208 I CB 1.899 39.855 38.000 -0.073 0.000 1.255 208 I HN 0.050 nan 8.210 nan 0.000 0.422 209 Y N 3.606 124.021 120.300 0.192 0.000 2.364 209 Y HA 0.754 5.303 4.550 -0.001 0.000 0.340 209 Y C -0.546 175.443 175.900 0.149 0.000 0.975 209 Y CA -1.184 57.039 58.100 0.205 0.000 1.089 209 Y CB 1.739 40.313 38.460 0.191 0.000 1.192 209 Y HN 0.396 nan 8.280 nan 0.000 0.454 210 S N 6.692 122.490 115.700 0.164 0.000 2.596 210 S HA 0.852 5.321 4.470 -0.001 0.000 0.318 210 S C -1.152 173.534 174.600 0.142 0.000 1.097 210 S CA -0.541 57.774 58.200 0.192 0.000 1.080 210 S CB -0.021 63.432 63.200 0.421 0.000 0.991 210 S HN 1.086 nan 8.310 nan 0.000 0.471 211 L N 2.509 123.685 121.223 -0.080 0.000 2.947 211 L HA 0.655 4.995 4.340 -0.001 0.000 0.267 211 L C -1.469 174.732 176.870 -1.115 0.000 1.004 211 L CA -1.127 53.392 54.840 -0.535 0.000 0.937 211 L CB 1.477 43.346 42.059 -0.316 0.000 1.496 211 L HN 0.482 nan 8.230 nan 0.000 0.409 212 N N 1.191 119.092 118.700 -1.332 0.000 2.439 212 N HA 0.185 4.925 4.740 -0.001 0.000 0.243 212 N C 0.024 175.266 175.510 -0.446 0.000 1.088 212 N CA 0.045 52.463 53.050 -1.053 0.000 0.940 212 N CB 0.706 38.623 38.487 -0.951 0.000 1.180 212 N HN 0.804 nan 8.380 nan 0.000 0.505 213 E N 1.417 121.484 120.200 -0.221 0.000 2.485 213 E HA 0.019 4.368 4.350 -0.001 0.000 0.194 213 E C 1.269 177.798 176.600 -0.119 0.000 1.098 213 E CA -0.049 56.347 56.400 -0.006 0.000 0.878 213 E CB 0.221 29.974 29.700 0.088 0.000 0.939 213 E HN 0.701 nan 8.360 nan 0.000 0.503 214 G N 0.195 108.860 108.800 -0.225 0.000 2.511 214 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.217 214 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.217 214 G C 0.847 175.767 174.900 0.032 0.000 1.133 214 G CA -0.024 45.018 45.100 -0.096 0.000 0.792 214 G HN 0.356 nan 8.290 nan 0.000 0.539 215 Y N 0.752 120.834 120.300 -0.364 0.000 2.718 215 Y HA 0.386 4.936 4.550 -0.001 0.000 0.322 215 Y C 2.299 177.510 175.900 -1.147 0.000 1.122 215 Y CA -0.558 57.219 58.100 -0.540 0.000 1.348 215 Y CB 0.386 38.586 38.460 -0.434 0.000 1.174 215 Y HN 0.240 nan 8.280 nan 0.000 0.523 216 A N 0.765 123.157 122.820 -0.714 0.000 1.969 216 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 216 A C 2.225 179.569 177.584 -0.400 0.000 1.169 216 A CA 1.284 52.897 52.037 -0.706 0.000 0.635 216 A CB -0.237 18.686 19.000 -0.128 0.000 0.810 216 A HN 0.454 nan 8.150 nan 0.000 0.445 217 K N -0.376 119.865 120.400 -0.265 0.000 2.147 217 K HA -0.157 4.162 4.320 -0.001 0.000 0.205 217 K C 0.314 176.836 176.600 -0.129 0.000 1.049 217 K CA 1.630 57.835 56.287 -0.138 0.000 0.936 217 K CB -0.033 32.407 32.500 -0.100 0.000 0.722 217 K HN 0.406 nan 8.250 nan 0.000 0.446 218 D N -0.330 119.944 120.400 -0.210 0.000 2.369 218 D HA 0.012 4.652 4.640 -0.001 0.000 0.211 218 D C -0.338 175.979 176.300 0.027 0.000 1.077 218 D CA -0.018 53.921 54.000 -0.102 0.000 0.842 218 D CB 0.107 40.834 40.800 -0.121 0.000 0.947 218 D HN -0.007 nan 8.370 nan 0.000 0.509 219 F N 2.857 122.823 119.950 0.028 0.000 2.578 219 F HA 0.054 4.580 4.527 -0.001 0.000 0.376 219 F C 1.288 177.101 175.800 0.022 0.000 1.085 219 F CA -1.421 56.594 58.000 0.026 0.000 1.260 219 F CB -0.046 38.967 39.000 0.022 0.000 1.095 219 F HN -0.085 nan 8.300 nan 0.000 0.573 220 D N 4.932 125.473 120.400 0.234 0.000 2.368 220 D HA 0.090 4.729 4.640 -0.001 0.000 0.240 220 D C -1.715 174.627 176.300 0.069 0.000 1.169 220 D CA -1.231 52.840 54.000 0.119 0.000 0.906 220 D CB 0.278 41.133 40.800 0.092 0.000 1.187 220 D HN 0.231 nan 8.370 nan 0.000 0.435 221 P HA -0.355 nan 4.420 nan 0.000 0.217 221 P C 1.282 178.406 177.300 -0.293 0.000 1.158 221 P CA 2.363 65.468 63.100 0.008 0.000 0.887 221 P CB -0.186 31.642 31.700 0.214 0.000 0.792 222 A N -0.163 122.317 122.820 -0.567 0.000 1.873 222 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 222 A C 2.597 179.977 177.584 -0.339 0.000 1.193 222 A CA 2.637 54.220 52.037 -0.757 0.000 0.629 222 A CB -1.712 16.969 19.000 -0.533 0.000 0.826 222 A HN 0.119 nan 8.150 nan 0.000 0.447 223 V N -0.113 119.724 119.914 -0.129 0.000 2.261 223 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 223 V C 2.778 178.786 176.094 -0.143 0.000 1.047 223 V CA 2.508 64.764 62.300 -0.073 0.000 1.015 223 V CB -1.465 30.207 31.823 -0.252 0.000 0.642 223 V HN 0.668 nan 8.190 nan 0.000 0.446 224 T N -0.631 113.871 114.554 -0.085 0.000 2.720 224 T HA -0.269 4.080 4.350 -0.001 0.000 0.268 224 T C 1.843 176.532 174.700 -0.017 0.000 1.037 224 T CA 1.785 63.890 62.100 0.010 0.000 1.144 224 T CB -0.286 68.654 68.868 0.119 0.000 0.864 224 T HN 0.571 nan 8.240 nan 0.000 0.444 225 E N -0.208 119.970 120.200 -0.037 0.000 2.077 225 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 225 E C 2.039 178.619 176.600 -0.033 0.000 0.989 225 E CA 0.939 57.330 56.400 -0.015 0.000 0.800 225 E CB -0.185 29.521 29.700 0.009 0.000 0.746 225 E HN 0.598 nan 8.360 nan 0.000 0.452 226 Y N 1.468 121.675 120.300 -0.156 0.000 2.114 226 Y HA -0.244 4.305 4.550 -0.001 0.000 0.284 226 Y C 2.104 177.886 175.900 -0.197 0.000 1.143 226 Y CA 1.530 59.546 58.100 -0.140 0.000 1.135 226 Y CB -0.296 38.141 38.460 -0.038 0.000 0.980 226 Y HN 0.052 nan 8.280 nan 0.000 0.499 227 I N 0.469 120.860 120.570 -0.298 0.000 2.264 227 I HA -0.318 3.852 4.170 -0.001 0.000 0.248 227 I C 2.302 178.140 176.117 -0.464 0.000 1.111 227 I CA 1.366 62.361 61.300 -0.508 0.000 1.382 227 I CB -1.527 36.282 38.000 -0.319 0.000 1.060 227 I HN 0.379 nan 8.210 nan 0.000 0.418 228 Q N 0.843 120.507 119.800 -0.227 0.000 2.084 228 Q HA -0.154 4.185 4.340 -0.001 0.000 0.202 228 Q C 2.286 178.220 176.000 -0.111 0.000 0.978 228 Q CA 1.296 57.062 55.803 -0.061 0.000 0.844 228 Q CB -0.279 28.482 28.738 0.039 0.000 0.898 228 Q HN 0.565 nan 8.270 nan 0.000 0.426 229 R N 0.345 120.700 120.500 -0.242 0.000 2.285 229 R HA -0.047 4.293 4.340 -0.001 0.000 0.213 229 R C 1.709 177.754 176.300 -0.424 0.000 1.068 229 R CA 0.550 56.494 56.100 -0.260 0.000 1.004 229 R CB 0.120 30.271 30.300 -0.248 0.000 0.873 229 R HN 0.047 nan 8.270 nan 0.000 0.467 230 K N 1.080 121.107 120.400 -0.622 0.000 2.141 230 K HA 0.056 4.375 4.320 -0.001 0.000 0.202 230 K C 1.791 178.105 176.600 -0.476 0.000 1.045 230 K CA 0.951 56.799 56.287 -0.731 0.000 0.971 230 K CB -0.020 31.868 32.500 -1.020 0.000 0.795 230 K HN 0.055 nan 8.250 nan 0.000 0.459 231 K N -0.005 120.076 120.400 -0.532 0.000 2.097 231 K HA 0.007 4.326 4.320 -0.001 0.000 0.205 231 K C 0.052 176.199 176.600 -0.756 0.000 1.050 231 K CA 0.961 56.861 56.287 -0.645 0.000 0.938 231 K CB 0.008 31.958 32.500 -0.915 0.000 0.718 231 K HN -0.005 nan 8.250 nan 0.000 0.442 232 F N 1.694 121.568 119.950 -0.127 0.000 2.550 232 F HA 0.247 4.773 4.527 -0.001 0.000 0.348 232 F C -2.355 173.378 175.800 -0.112 0.000 1.219 232 F CA -3.195 54.751 58.000 -0.090 0.000 1.203 232 F CB 0.621 39.577 39.000 -0.075 0.000 1.436 232 F HN -0.169 nan 8.300 nan 0.000 0.541 233 P HA -0.023 nan 4.420 nan 0.000 0.261 233 P C -1.964 175.339 177.300 0.006 0.000 1.183 233 P CA -0.754 62.320 63.100 -0.044 0.000 0.761 233 P CB 1.224 32.899 31.700 -0.043 0.000 0.785 234 P HA -0.167 nan 4.420 nan 0.000 0.216 234 P C 0.807 178.108 177.300 0.001 0.000 1.153 234 P CA 1.517 64.615 63.100 -0.003 0.000 0.848 234 P CB -0.100 31.591 31.700 -0.014 0.000 0.787 235 D N -0.740 119.660 120.400 -0.001 0.000 2.395 235 D HA -0.089 4.551 4.640 -0.001 0.000 0.250 235 D C 0.139 176.447 176.300 0.013 0.000 1.203 235 D CA -0.261 53.743 54.000 0.007 0.000 0.872 235 D CB -1.476 39.329 40.800 0.009 0.000 0.941 235 D HN -0.008 nan 8.370 nan 0.000 0.504 236 N N 0.727 119.437 118.700 0.016 0.000 2.702 236 N HA -0.189 4.550 4.740 -0.001 0.000 0.255 236 N C -0.098 175.428 175.510 0.027 0.000 0.983 236 N CA 0.985 54.050 53.050 0.025 0.000 0.768 236 N CB -0.782 37.718 38.487 0.021 0.000 0.918 236 N HN 0.620 nan 8.380 nan 0.000 0.540 237 S N -1.075 114.641 115.700 0.027 0.000 2.590 237 S HA 0.774 5.243 4.470 -0.001 0.000 0.282 237 S C 0.417 175.042 174.600 0.042 0.000 1.136 237 S CA -0.267 57.955 58.200 0.036 0.000 1.030 237 S CB 1.312 64.538 63.200 0.043 0.000 1.195 237 S HN 0.384 nan 8.310 nan 0.000 0.506 238 A N 1.390 124.244 122.820 0.056 0.000 2.327 238 A HA 0.701 5.020 4.320 -0.001 0.000 0.283 238 A C -2.523 175.116 177.584 0.092 0.000 1.127 238 A CA -1.581 50.493 52.037 0.061 0.000 0.810 238 A CB -0.813 18.220 19.000 0.056 0.000 1.066 238 A HN 0.632 nan 8.150 nan 0.000 0.492 239 P HA 0.280 nan 4.420 nan 0.000 0.274 239 P C -0.755 176.690 177.300 0.242 0.000 1.246 239 P CA -0.099 63.046 63.100 0.075 0.000 0.795 239 P CB 0.238 31.929 31.700 -0.015 0.000 1.006 240 Y N -0.356 119.951 120.300 0.011 0.000 2.326 240 Y HA 0.503 5.053 4.550 -0.001 0.000 0.324 240 Y C 1.389 177.355 175.900 0.110 0.000 1.291 240 Y CA -0.620 57.534 58.100 0.090 0.000 1.348 240 Y CB 0.024 38.603 38.460 0.198 0.000 1.294 240 Y HN 0.338 nan 8.280 nan 0.000 0.525 241 G N 0.075 108.959 108.800 0.141 0.000 2.389 241 G HA2 0.574 4.533 3.960 -0.001 0.000 0.317 241 G HA3 0.574 4.533 3.960 -0.001 0.000 0.317 241 G C -1.194 173.615 174.900 -0.152 0.000 1.137 241 G CA -0.524 44.580 45.100 0.006 0.000 0.870 241 G HN 0.764 nan 8.290 nan 0.000 0.496 242 A N 2.009 124.678 122.820 -0.252 0.000 2.306 242 A HA 0.897 5.216 4.320 -0.001 0.000 0.314 242 A C 0.102 177.525 177.584 -0.269 0.000 1.164 242 A CA -0.633 51.074 52.037 -0.550 0.000 0.822 242 A CB 0.893 19.646 19.000 -0.411 0.000 1.130 242 A HN 0.566 nan 8.150 nan 0.000 0.496 243 R N 0.616 120.978 120.500 -0.229 0.000 2.522 243 R HA 0.326 4.665 4.340 -0.001 0.000 0.273 243 R C -2.426 173.941 176.300 0.112 0.000 1.133 243 R CA -0.418 55.657 56.100 -0.042 0.000 0.969 243 R CB 1.583 31.866 30.300 -0.029 0.000 1.235 243 R HN 0.806 nan 8.270 nan 0.000 0.433 244 Y N 1.979 122.265 120.300 -0.023 0.000 2.274 244 Y HA 0.179 4.728 4.550 -0.001 0.000 0.323 244 Y C 0.003 175.926 175.900 0.040 0.000 1.171 244 Y CA -0.434 57.689 58.100 0.039 0.000 1.163 244 Y CB 1.235 39.712 38.460 0.028 0.000 1.183 244 Y HN 0.315 nan 8.280 nan 0.000 0.424 245 V N 4.241 124.010 119.914 -0.243 0.000 2.788 245 V HA 0.123 4.242 4.120 -0.001 0.000 0.251 245 V C 1.712 177.598 176.094 -0.346 0.000 1.068 245 V CA 1.963 64.135 62.300 -0.213 0.000 1.090 245 V CB -0.266 31.472 31.823 -0.141 0.000 0.710 245 V HN 1.250 nan 8.190 nan 0.000 0.467 246 G N -0.061 108.290 108.800 -0.749 0.000 2.284 246 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.230 246 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.230 246 G C 0.683 175.424 174.900 -0.264 0.000 1.021 246 G CA 0.365 45.121 45.100 -0.572 0.000 0.619 246 G HN 0.595 nan 8.290 nan 0.000 0.510 247 S N 1.023 116.594 115.700 -0.216 0.000 2.404 247 S HA 0.579 5.049 4.470 -0.001 0.000 0.309 247 S C 1.582 176.063 174.600 -0.198 0.000 1.076 247 S CA 0.617 58.732 58.200 -0.142 0.000 1.095 247 S CB 0.462 63.603 63.200 -0.098 0.000 0.972 247 S HN 0.524 nan 8.310 nan 0.000 0.484 248 M N 5.921 125.410 119.600 -0.184 0.000 2.226 248 M HA -0.166 4.314 4.480 -0.001 0.000 0.257 248 M C 1.482 177.536 176.300 -0.411 0.000 1.070 248 M CA 2.517 57.628 55.300 -0.314 0.000 1.087 248 M CB -0.717 31.752 32.600 -0.218 0.000 1.278 248 M HN 0.600 nan 8.290 nan 0.000 0.426 249 V N 1.072 120.787 119.914 -0.332 0.000 2.277 249 V HA -0.381 3.738 4.120 -0.001 0.000 0.253 249 V C 2.725 178.609 176.094 -0.350 0.000 1.067 249 V CA 2.389 64.436 62.300 -0.422 0.000 1.047 249 V CB -1.785 29.864 31.823 -0.290 0.000 0.649 249 V HN 0.751 nan 8.190 nan 0.000 0.447 250 A N -0.367 122.318 122.820 -0.225 0.000 1.858 250 A HA -0.252 4.067 4.320 -0.001 0.000 0.216 250 A C 2.050 179.548 177.584 -0.142 0.000 1.190 250 A CA 2.035 53.993 52.037 -0.131 0.000 0.617 250 A CB -0.670 18.271 19.000 -0.098 0.000 0.827 250 A HN 0.592 nan 8.150 nan 0.000 0.443 251 D N -0.126 120.128 120.400 -0.244 0.000 2.078 251 D HA -0.122 4.517 4.640 -0.001 0.000 0.193 251 D C 2.139 178.243 176.300 -0.325 0.000 0.990 251 D CA 1.708 55.557 54.000 -0.253 0.000 0.827 251 D CB -0.659 39.946 40.800 -0.325 0.000 0.975 251 D HN 0.192 nan 8.370 nan 0.000 0.451 252 V N 0.962 120.540 119.914 -0.560 0.000 2.380 252 V HA -0.275 3.844 4.120 -0.001 0.000 0.251 252 V C 2.366 178.318 176.094 -0.236 0.000 1.063 252 V CA 1.860 63.887 62.300 -0.454 0.000 1.055 252 V CB -0.658 30.840 31.823 -0.542 0.000 0.657 252 V HN 0.241 nan 8.190 nan 0.000 0.455 253 H N 0.369 119.258 119.070 -0.301 0.000 2.357 253 H HA -0.121 4.435 4.556 -0.001 0.000 0.301 253 H C 2.469 177.742 175.328 -0.092 0.000 1.082 253 H CA 2.076 58.048 56.048 -0.126 0.000 1.342 253 H CB -0.130 29.597 29.762 -0.059 0.000 1.389 253 H HN 0.195 nan 8.280 nan 0.000 0.511 254 R N -0.262 120.163 120.500 -0.125 0.000 2.096 254 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 254 R C 1.678 177.931 176.300 -0.078 0.000 1.127 254 R CA 1.797 57.838 56.100 -0.098 0.000 0.968 254 R CB -0.427 29.907 30.300 0.056 0.000 0.861 254 R HN 0.377 nan 8.270 nan 0.000 0.440 255 T N 1.913 116.432 114.554 -0.059 0.000 2.746 255 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 255 T C 1.692 176.356 174.700 -0.060 0.000 1.039 255 T CA 1.292 63.385 62.100 -0.011 0.000 1.142 255 T CB -0.201 68.678 68.868 0.019 0.000 0.866 255 T HN 0.175 nan 8.240 nan 0.000 0.444 256 L N 1.009 122.152 121.223 -0.134 0.000 2.093 256 L HA 0.037 4.376 4.340 -0.001 0.000 0.208 256 L C 2.256 178.995 176.870 -0.217 0.000 1.085 256 L CA 1.359 56.110 54.840 -0.148 0.000 0.755 256 L CB -0.393 41.588 42.059 -0.131 0.000 0.904 256 L HN 0.068 nan 8.230 nan 0.000 0.435 257 V N -1.495 118.203 119.914 -0.360 0.000 2.300 257 V HA -0.197 3.922 4.120 -0.001 0.000 0.241 257 V C 2.027 177.914 176.094 -0.346 0.000 1.034 257 V CA 1.449 63.482 62.300 -0.444 0.000 1.021 257 V CB -0.758 30.638 31.823 -0.711 0.000 0.662 257 V HN 0.345 nan 8.190 nan 0.000 0.458 258 Y N 0.847 121.079 120.300 -0.113 0.000 2.517 258 Y HA 0.485 5.035 4.550 -0.001 0.000 0.281 258 Y C 1.453 177.307 175.900 -0.077 0.000 1.125 258 Y CA 0.255 58.304 58.100 -0.085 0.000 1.283 258 Y CB -0.492 37.921 38.460 -0.079 0.000 1.042 258 Y HN 0.383 nan 8.280 nan 0.000 0.547 259 G N -0.694 108.140 108.800 0.056 0.000 2.758 259 G HA2 0.355 4.314 3.960 -0.001 0.000 0.686 259 G HA3 0.355 4.314 3.960 -0.001 0.000 0.686 259 G C 0.056 174.979 174.900 0.037 0.000 1.389 259 G CA -0.383 44.734 45.100 0.029 0.000 0.845 259 G HN 1.049 nan 8.290 nan 0.000 0.572 260 G N -0.710 108.119 108.800 0.049 0.000 2.260 260 G HA2 0.508 4.468 3.960 -0.001 0.000 0.250 260 G HA3 0.508 4.468 3.960 -0.001 0.000 0.250 260 G C -0.907 174.086 174.900 0.154 0.000 1.340 260 G CA 0.070 45.220 45.100 0.083 0.000 1.056 260 G HN 2.185 nan 8.290 nan 0.000 0.471 261 I N -0.335 120.367 120.570 0.220 0.000 2.656 261 I HA 0.748 4.917 4.170 -0.001 0.000 0.292 261 I C -1.700 174.571 176.117 0.257 0.000 1.144 261 I CA -1.211 60.219 61.300 0.217 0.000 1.038 261 I CB 1.904 40.053 38.000 0.250 0.000 1.244 261 I HN 0.722 nan 8.210 nan 0.000 0.420 262 F N 8.122 128.103 119.950 0.052 0.000 2.495 262 F HA 0.774 5.300 4.527 -0.001 0.000 0.327 262 F C -1.944 173.865 175.800 0.014 0.000 1.103 262 F CA -0.644 57.396 58.000 0.066 0.000 0.949 262 F CB 1.460 40.493 39.000 0.056 0.000 1.142 262 F HN 0.207 nan 8.300 nan 0.000 0.457 263 L N 6.770 127.506 121.223 -0.813 0.000 2.408 263 L HA 0.419 4.758 4.340 -0.001 0.000 0.268 263 L C -1.564 174.872 176.870 -0.723 0.000 0.986 263 L CA -0.707 53.725 54.840 -0.681 0.000 0.820 263 L CB 1.899 43.697 42.059 -0.435 0.000 1.303 263 L HN 0.630 nan 8.230 nan 0.000 0.411 264 Y N 3.850 123.849 120.300 -0.502 0.000 2.580 264 Y HA 0.379 4.929 4.550 -0.001 0.000 0.305 264 Y C -2.596 173.249 175.900 -0.091 0.000 1.069 264 Y CA -1.755 56.208 58.100 -0.229 0.000 1.193 264 Y CB 0.922 39.314 38.460 -0.113 0.000 1.126 264 Y HN 0.400 nan 8.280 nan 0.000 0.610 265 P HA 0.332 nan 4.420 nan 0.000 0.274 265 P C -0.230 177.138 177.300 0.113 0.000 1.256 265 P CA -0.166 62.945 63.100 0.019 0.000 0.795 265 P CB 1.350 33.034 31.700 -0.026 0.000 1.038 266 A N 1.506 124.402 122.820 0.126 0.000 2.313 266 A HA 0.452 4.771 4.320 -0.001 0.000 0.261 266 A C 0.548 178.218 177.584 0.143 0.000 1.090 266 A CA 0.104 52.222 52.037 0.135 0.000 0.807 266 A CB -0.515 18.556 19.000 0.118 0.000 1.055 266 A HN 0.840 nan 8.150 nan 0.000 0.492 267 N N -0.465 118.304 118.700 0.115 0.000 3.634 267 N HA 0.154 4.893 4.740 -0.001 0.000 0.303 267 N C 0.565 176.103 175.510 0.047 0.000 1.336 267 N CA 0.024 53.131 53.050 0.096 0.000 0.652 267 N CB 0.148 38.685 38.487 0.084 0.000 3.532 267 N HN 0.443 nan 8.380 nan 0.000 0.466 268 K N 0.336 120.737 120.400 0.002 0.000 2.137 268 K HA 0.165 4.484 4.320 -0.001 0.000 0.202 268 K C 0.762 177.351 176.600 -0.018 0.000 1.052 268 K CA 0.724 57.001 56.287 -0.018 0.000 0.961 268 K CB 0.010 32.476 32.500 -0.056 0.000 0.741 268 K HN 0.325 nan 8.250 nan 0.000 0.452 269 K N 0.462 120.845 120.400 -0.029 0.000 2.592 269 K HA -0.002 4.318 4.320 -0.001 0.000 0.241 269 K C 0.525 177.139 176.600 0.023 0.000 1.108 269 K CA 0.244 56.523 56.287 -0.014 0.000 1.213 269 K CB -0.402 32.085 32.500 -0.021 0.000 1.607 269 K HN -0.095 nan 8.250 nan 0.000 0.509 270 S N 1.747 117.475 115.700 0.047 0.000 2.481 270 S HA 0.137 4.606 4.470 -0.001 0.000 0.276 270 S C -2.174 172.469 174.600 0.072 0.000 1.247 270 S CA -1.473 56.762 58.200 0.057 0.000 1.053 270 S CB 0.598 63.837 63.200 0.065 0.000 0.925 270 S HN 0.100 nan 8.310 nan 0.000 0.491 271 P HA 0.114 nan 4.420 nan 0.000 0.247 271 P C -0.498 176.848 177.300 0.075 0.000 1.225 271 P CA 0.483 63.625 63.100 0.071 0.000 0.768 271 P CB -0.121 31.614 31.700 0.059 0.000 1.020 272 N N -0.896 117.847 118.700 0.072 0.000 2.235 272 N HA 0.342 5.081 4.740 -0.001 0.000 0.231 272 N C 0.642 176.200 175.510 0.080 0.000 1.177 272 N CA 0.199 53.288 53.050 0.064 0.000 0.874 272 N CB 0.505 39.020 38.487 0.046 0.000 1.097 272 N HN -0.020 nan 8.380 nan 0.000 0.518 273 G N 1.311 110.181 108.800 0.117 0.000 2.782 273 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.228 273 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.228 273 G C 0.125 175.130 174.900 0.175 0.000 1.372 273 G CA 0.049 45.257 45.100 0.180 0.000 0.862 273 G HN 0.290 nan 8.290 nan 0.000 0.547 274 K N -1.089 119.442 120.400 0.217 0.000 2.387 274 K HA 0.321 4.640 4.320 -0.001 0.000 0.197 274 K C 1.288 177.856 176.600 -0.054 0.000 1.127 274 K CA -0.188 56.162 56.287 0.105 0.000 0.950 274 K CB -0.019 32.612 32.500 0.218 0.000 1.017 274 K HN 0.504 nan 8.250 nan 0.000 0.519 275 L N 3.516 124.653 121.223 -0.143 0.000 2.483 275 L HA 0.126 4.465 4.340 -0.001 0.000 0.276 275 L C 0.188 177.007 176.870 -0.085 0.000 1.213 275 L CA -0.544 54.213 54.840 -0.138 0.000 0.843 275 L CB 0.247 42.236 42.059 -0.118 0.000 1.107 275 L HN 0.106 nan 8.230 nan 0.000 0.487 276 R N 2.086 122.514 120.500 -0.121 0.000 2.390 276 R HA 0.123 4.462 4.340 -0.001 0.000 0.291 276 R C 0.679 176.818 176.300 -0.269 0.000 1.070 276 R CA -0.569 55.383 56.100 -0.247 0.000 1.014 276 R CB 0.573 30.560 30.300 -0.522 0.000 1.007 276 R HN 0.519 nan 8.270 nan 0.000 0.466 277 L N 3.489 124.583 121.223 -0.215 0.000 2.005 277 L HA -0.067 4.272 4.340 -0.001 0.000 0.207 277 L C 1.887 178.669 176.870 -0.146 0.000 1.072 277 L CA 1.630 56.390 54.840 -0.134 0.000 0.744 277 L CB -0.505 41.509 42.059 -0.076 0.000 0.895 277 L HN 0.652 nan 8.230 nan 0.000 0.433 278 L N -0.879 120.213 121.223 -0.219 0.000 1.990 278 L HA -0.250 4.089 4.340 -0.001 0.000 0.213 278 L C 1.680 178.557 176.870 0.012 0.000 1.072 278 L CA 1.949 56.739 54.840 -0.082 0.000 0.755 278 L CB -0.564 41.461 42.059 -0.056 0.000 0.889 278 L HN 0.593 nan 8.230 nan 0.000 0.432 279 Y N -3.306 117.041 120.300 0.079 0.000 2.696 279 Y HA 0.423 4.972 4.550 -0.001 0.000 0.260 279 Y C 1.107 177.030 175.900 0.039 0.000 1.165 279 Y CA -0.678 57.462 58.100 0.066 0.000 1.189 279 Y CB -0.375 38.112 38.460 0.045 0.000 1.180 279 Y HN 0.093 nan 8.280 nan 0.000 0.538 280 E N -0.877 119.344 120.200 0.036 0.000 3.590 280 E HA 0.076 4.425 4.350 -0.001 0.000 0.223 280 E C 1.220 177.820 176.600 0.000 0.000 1.195 280 E CA 0.727 57.151 56.400 0.041 0.000 1.670 280 E CB -0.185 29.528 29.700 0.022 0.000 1.578 280 E HN 0.346 nan 8.360 nan 0.000 0.763 281 C N 1.435 120.725 119.300 -0.017 0.000 2.489 281 C HA 0.010 4.469 4.460 -0.001 0.000 0.279 281 C C 2.423 177.433 174.990 0.034 0.000 1.266 281 C CA 0.874 59.899 59.018 0.012 0.000 1.707 281 C CB -1.257 26.485 27.740 0.004 0.000 2.059 281 C HN 0.453 nan 8.230 nan 0.000 0.481 282 N N 1.192 119.918 118.700 0.043 0.000 2.043 282 N HA -0.123 4.616 4.740 -0.001 0.000 0.193 282 N C -1.024 174.536 175.510 0.083 0.000 1.037 282 N CA 1.511 54.613 53.050 0.088 0.000 0.851 282 N CB -0.737 37.833 38.487 0.137 0.000 1.027 282 N HN 0.403 nan 8.380 nan 0.000 0.422 283 P HA -0.141 nan 4.420 nan 0.000 0.215 283 P C 1.192 178.525 177.300 0.055 0.000 1.157 283 P CA 1.238 64.330 63.100 -0.013 0.000 0.868 283 P CB 0.094 31.751 31.700 -0.071 0.000 0.788 284 M N -1.124 118.495 119.600 0.032 0.000 2.159 284 M HA -0.073 4.406 4.480 -0.001 0.000 0.263 284 M C 2.121 178.456 176.300 0.058 0.000 1.063 284 M CA 1.800 57.115 55.300 0.024 0.000 1.110 284 M CB -1.967 30.603 32.600 -0.049 0.000 1.374 284 M HN -0.107 nan 8.290 nan 0.000 0.411 285 A N -0.537 122.326 122.820 0.072 0.000 1.858 285 A HA -0.232 4.088 4.320 -0.001 0.000 0.216 285 A C 2.183 179.817 177.584 0.085 0.000 1.190 285 A CA 1.596 53.675 52.037 0.070 0.000 0.617 285 A CB -1.309 17.736 19.000 0.075 0.000 0.827 285 A HN 0.493 nan 8.150 nan 0.000 0.443 286 Y N 0.764 121.069 120.300 0.007 0.000 2.114 286 Y HA -0.239 4.311 4.550 -0.001 0.000 0.282 286 Y C 2.379 178.279 175.900 -0.000 0.000 1.165 286 Y CA 2.150 60.253 58.100 0.005 0.000 1.148 286 Y CB -0.358 38.098 38.460 -0.008 0.000 0.972 286 Y HN 0.078 nan 8.280 nan 0.000 0.504 287 V N 0.008 120.019 119.914 0.163 0.000 2.261 287 V HA -0.377 3.742 4.120 -0.001 0.000 0.246 287 V C 2.455 178.545 176.094 -0.007 0.000 1.047 287 V CA 2.020 64.370 62.300 0.083 0.000 1.015 287 V CB -0.726 31.185 31.823 0.147 0.000 0.642 287 V HN 0.421 nan 8.190 nan 0.000 0.446 288 M N -0.178 119.428 119.600 0.010 0.000 2.115 288 M HA -0.224 4.255 4.480 -0.001 0.000 0.258 288 M C 2.262 178.532 176.300 -0.049 0.000 1.071 288 M CA 1.887 57.181 55.300 -0.011 0.000 1.100 288 M CB -1.345 31.258 32.600 0.004 0.000 1.292 288 M HN 0.436 nan 8.290 nan 0.000 0.415 289 E N -0.458 119.697 120.200 -0.074 0.000 2.130 289 E HA -0.207 4.142 4.350 -0.001 0.000 0.196 289 E C 1.896 178.406 176.600 -0.150 0.000 0.998 289 E CA 0.891 57.229 56.400 -0.103 0.000 0.806 289 E CB -0.064 29.570 29.700 -0.110 0.000 0.738 289 E HN 0.323 nan 8.360 nan 0.000 0.459 290 K N -0.121 120.143 120.400 -0.227 0.000 2.365 290 K HA -0.003 4.316 4.320 -0.001 0.000 0.199 290 K C 1.485 178.019 176.600 -0.109 0.000 1.045 290 K CA 0.655 56.812 56.287 -0.215 0.000 0.962 290 K CB 0.233 32.557 32.500 -0.292 0.000 0.759 290 K HN 0.051 nan 8.250 nan 0.000 0.469 291 A N -0.181 122.590 122.820 -0.082 0.000 2.308 291 A HA 0.367 4.687 4.320 -0.001 0.000 0.217 291 A C 1.138 178.696 177.584 -0.044 0.000 1.216 291 A CA 0.686 52.691 52.037 -0.054 0.000 0.864 291 A CB 0.079 19.054 19.000 -0.043 0.000 0.902 291 A HN 0.292 nan 8.150 nan 0.000 0.499 292 G N -1.876 106.895 108.800 -0.047 0.000 2.141 292 G HA2 0.008 3.967 3.960 -0.001 0.000 0.231 292 G HA3 0.008 3.967 3.960 -0.001 0.000 0.231 292 G C 0.657 175.545 174.900 -0.021 0.000 0.984 292 G CA 0.250 45.331 45.100 -0.032 0.000 0.660 292 G HN 1.287 nan 8.290 nan 0.000 0.525 293 G N -1.046 107.740 108.800 -0.023 0.000 2.702 293 G HA2 0.838 4.798 3.960 -0.001 0.000 0.254 293 G HA3 0.838 4.798 3.960 -0.001 0.000 0.254 293 G C -0.181 174.712 174.900 -0.012 0.000 1.380 293 G CA -0.768 44.327 45.100 -0.009 0.000 1.042 293 G HN 0.457 nan 8.290 nan 0.000 0.557 294 M N -0.794 118.803 119.600 -0.005 0.000 2.593 294 M HA 0.619 5.098 4.480 -0.001 0.000 0.290 294 M C -1.032 175.262 176.300 -0.011 0.000 1.244 294 M CA -0.832 54.462 55.300 -0.009 0.000 0.857 294 M CB 2.922 35.518 32.600 -0.007 0.000 1.738 294 M HN 0.617 nan 8.290 nan 0.000 0.461 295 A N 1.442 124.254 122.820 -0.013 0.000 2.599 295 A HA 0.651 4.970 4.320 -0.001 0.000 0.281 295 A C -0.839 176.729 177.584 -0.027 0.000 1.137 295 A CA -0.524 51.504 52.037 -0.014 0.000 0.767 295 A CB 1.298 20.305 19.000 0.012 0.000 1.266 295 A HN 0.726 nan 8.150 nan 0.000 0.420 296 T N 0.258 114.774 114.554 -0.064 0.000 2.940 296 T HA 0.572 4.921 4.350 -0.001 0.000 0.288 296 T C 1.260 175.897 174.700 -0.104 0.000 1.033 296 T CA 0.490 62.543 62.100 -0.078 0.000 1.033 296 T CB 1.282 70.095 68.868 -0.092 0.000 1.079 296 T HN 1.058 nan 8.240 nan 0.000 0.496 297 T N -0.463 114.034 114.554 -0.094 0.000 3.069 297 T HA 0.461 4.810 4.350 -0.001 0.000 0.252 297 T C 1.464 176.077 174.700 -0.144 0.000 1.053 297 T CA 0.835 62.884 62.100 -0.085 0.000 0.964 297 T CB -0.056 68.790 68.868 -0.036 0.000 1.005 297 T HN 1.239 nan 8.240 nan 0.000 0.532 298 G N 1.918 110.565 108.800 -0.255 0.000 2.604 298 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.205 298 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.205 298 G C 0.980 175.460 174.900 -0.700 0.000 1.186 298 G CA 0.214 44.937 45.100 -0.628 0.000 0.753 298 G HN 0.484 nan 8.290 nan 0.000 0.526 299 K N 1.084 121.334 120.400 -0.250 0.000 2.099 299 K HA 0.266 4.586 4.320 -0.001 0.000 0.203 299 K C 1.131 177.712 176.600 -0.031 0.000 1.047 299 K CA 1.312 57.574 56.287 -0.042 0.000 0.963 299 K CB 0.099 32.633 32.500 0.057 0.000 0.759 299 K HN 0.728 nan 8.250 nan 0.000 0.451 300 E N -0.047 120.131 120.200 -0.037 0.000 2.445 300 E HA 0.556 4.905 4.350 -0.001 0.000 0.273 300 E C -1.424 175.162 176.600 -0.024 0.000 0.961 300 E CA -1.142 55.248 56.400 -0.017 0.000 0.807 300 E CB 1.389 31.091 29.700 0.004 0.000 1.362 300 E HN -0.019 nan 8.360 nan 0.000 0.453 301 A N 1.007 123.823 122.820 -0.008 0.000 2.477 301 A HA 0.231 4.551 4.320 -0.001 0.000 0.246 301 A C 1.138 178.727 177.584 0.008 0.000 1.078 301 A CA -0.393 51.643 52.037 -0.002 0.000 0.770 301 A CB 0.437 19.443 19.000 0.009 0.000 1.011 301 A HN 0.488 nan 8.150 nan 0.000 0.494 302 V N 3.226 123.145 119.914 0.009 0.000 2.392 302 V HA -0.261 3.858 4.120 -0.001 0.000 0.249 302 V C 2.216 178.337 176.094 0.046 0.000 1.059 302 V CA 2.153 64.466 62.300 0.022 0.000 1.051 302 V CB -0.882 30.956 31.823 0.027 0.000 0.658 302 V HN 0.820 nan 8.190 nan 0.000 0.455 303 L N -0.313 120.947 121.223 0.062 0.000 2.465 303 L HA -0.083 4.257 4.340 -0.001 0.000 0.224 303 L C 1.900 178.815 176.870 0.075 0.000 1.145 303 L CA 0.917 55.814 54.840 0.095 0.000 0.834 303 L CB -0.535 41.596 42.059 0.120 0.000 0.944 303 L HN 0.386 nan 8.230 nan 0.000 0.451 304 D N -0.499 119.930 120.400 0.048 0.000 2.301 304 D HA 0.032 4.671 4.640 -0.001 0.000 0.206 304 D C 0.971 177.285 176.300 0.024 0.000 0.979 304 D CA 0.300 54.321 54.000 0.036 0.000 0.874 304 D CB 0.402 41.218 40.800 0.027 0.000 0.968 304 D HN -0.002 nan 8.370 nan 0.000 0.510 305 V N 2.193 122.120 119.914 0.021 0.000 2.814 305 V HA -0.099 4.021 4.120 -0.001 0.000 0.307 305 V C 0.807 176.903 176.094 0.003 0.000 1.089 305 V CA 0.492 62.799 62.300 0.012 0.000 1.212 305 V CB 0.801 32.630 31.823 0.009 0.000 0.912 305 V HN 0.042 nan 8.190 nan 0.000 0.497 306 I N 5.984 126.551 120.570 -0.005 0.000 2.354 306 I HA 0.326 4.495 4.170 -0.001 0.000 0.286 306 I C -2.184 173.918 176.117 -0.026 0.000 1.007 306 I CA -1.918 59.371 61.300 -0.019 0.000 1.167 306 I CB 1.923 39.913 38.000 -0.016 0.000 1.320 306 I HN 0.495 nan 8.210 nan 0.000 0.458 307 P HA -0.001 nan 4.420 nan 0.000 0.261 307 P C 0.149 177.425 177.300 -0.040 0.000 1.173 307 P CA 0.496 63.567 63.100 -0.048 0.000 0.760 307 P CB 0.744 32.399 31.700 -0.075 0.000 0.783 308 T N -0.471 114.064 114.554 -0.032 0.000 3.138 308 T HA 0.077 4.426 4.350 -0.001 0.000 0.245 308 T C 0.169 174.853 174.700 -0.026 0.000 0.982 308 T CA 0.521 62.607 62.100 -0.022 0.000 1.134 308 T CB 0.008 68.869 68.868 -0.011 0.000 1.032 308 T HN 0.424 nan 8.240 nan 0.000 0.442 309 D N 0.488 120.869 120.400 -0.031 0.000 2.299 309 D HA 0.349 4.988 4.640 -0.001 0.000 0.243 309 D C 1.206 177.458 176.300 -0.079 0.000 0.982 309 D CA -0.870 53.105 54.000 -0.043 0.000 0.924 309 D CB 1.242 42.032 40.800 -0.017 0.000 1.238 309 D HN 0.252 nan 8.370 nan 0.000 0.484 310 I N -0.057 120.422 120.570 -0.151 0.000 2.500 310 I HA -0.012 4.158 4.170 -0.001 0.000 0.252 310 I C 0.759 176.765 176.117 -0.186 0.000 1.142 310 I CA 0.738 61.919 61.300 -0.197 0.000 1.451 310 I CB -0.200 37.630 38.000 -0.284 0.000 1.093 310 I HN 0.257 nan 8.210 nan 0.000 0.430 311 H N 2.150 121.224 119.070 0.006 0.000 2.538 311 H HA 0.225 4.780 4.556 -0.001 0.000 0.286 311 H C 0.469 175.760 175.328 -0.061 0.000 1.035 311 H CA -0.220 55.825 56.048 -0.005 0.000 1.169 311 H CB -0.521 29.266 29.762 0.043 0.000 1.417 311 H HN 0.572 nan 8.280 nan 0.000 0.567 312 Q N 1.742 121.544 119.800 0.003 0.000 2.333 312 Q HA 0.004 4.343 4.340 -0.001 0.000 0.299 312 Q C -0.174 175.803 176.000 -0.040 0.000 1.067 312 Q CA 0.183 55.978 55.803 -0.013 0.000 0.943 312 Q CB 0.767 29.486 28.738 -0.031 0.000 1.233 312 Q HN 0.354 nan 8.270 nan 0.000 0.401 313 R N 1.316 121.808 120.500 -0.013 0.000 2.608 313 R HA 0.829 5.168 4.340 -0.001 0.000 0.255 313 R C -1.031 175.266 176.300 -0.005 0.000 1.086 313 R CA -0.342 55.748 56.100 -0.016 0.000 1.125 313 R CB 1.531 31.840 30.300 0.015 0.000 1.193 313 R HN 0.727 nan 8.270 nan 0.000 0.553 314 A N 0.983 123.806 122.820 0.005 0.000 2.594 314 A HA 0.540 4.860 4.320 -0.001 0.000 0.296 314 A C -2.825 174.788 177.584 0.048 0.000 1.061 314 A CA -1.501 50.548 52.037 0.020 0.000 0.689 314 A CB 1.983 20.984 19.000 0.002 0.000 1.280 314 A HN 0.373 nan 8.150 nan 0.000 0.406 315 P HA 0.581 nan 4.420 nan 0.000 0.286 315 P C -1.004 176.307 177.300 0.020 0.000 1.261 315 P CA -0.357 62.780 63.100 0.062 0.000 0.821 315 P CB 1.489 33.216 31.700 0.046 0.000 1.013 316 V N 3.937 123.860 119.914 0.015 0.000 2.760 316 V HA 0.482 4.601 4.120 -0.001 0.000 0.309 316 V C -0.537 175.476 176.094 -0.136 0.000 1.077 316 V CA -0.402 61.886 62.300 -0.020 0.000 0.910 316 V CB 2.043 33.917 31.823 0.085 0.000 1.008 316 V HN 0.303 nan 8.190 nan 0.000 0.424 317 I N 5.977 126.429 120.570 -0.197 0.000 2.500 317 I HA 0.716 4.886 4.170 -0.001 0.000 0.286 317 I C -0.796 175.220 176.117 -0.169 0.000 1.063 317 I CA -0.108 60.986 61.300 -0.343 0.000 1.062 317 I CB 1.765 39.306 38.000 -0.765 0.000 1.223 317 I HN 0.625 nan 8.210 nan 0.000 0.435 318 L N 3.991 125.190 121.223 -0.040 0.000 2.491 318 L HA 1.176 5.515 4.340 -0.001 0.000 0.254 318 L C 0.091 176.998 176.870 0.062 0.000 1.048 318 L CA -0.392 54.460 54.840 0.021 0.000 0.855 318 L CB 1.503 43.605 42.059 0.072 0.000 1.466 318 L HN 0.784 nan 8.230 nan 0.000 0.409 319 G N -0.803 108.023 108.800 0.044 0.000 2.247 319 G HA2 0.136 4.096 3.960 -0.001 0.000 0.229 319 G HA3 0.136 4.096 3.960 -0.001 0.000 0.229 319 G C -1.055 173.869 174.900 0.039 0.000 1.345 319 G CA -0.362 44.771 45.100 0.054 0.000 1.100 319 G HN 0.835 nan 8.290 nan 0.000 0.473 320 S N 2.792 118.524 115.700 0.054 0.000 2.552 320 S HA 0.344 4.813 4.470 -0.001 0.000 0.289 320 S C -1.067 173.565 174.600 0.053 0.000 1.304 320 S CA 0.208 58.438 58.200 0.050 0.000 1.063 320 S CB 1.501 64.739 63.200 0.064 0.000 0.848 320 S HN 0.419 nan 8.310 nan 0.000 0.499 321 P HA -0.170 nan 4.420 nan 0.000 0.208 321 P C 0.933 178.267 177.300 0.056 0.000 1.180 321 P CA 1.156 64.278 63.100 0.037 0.000 0.935 321 P CB 0.021 31.738 31.700 0.028 0.000 0.785 322 D N -0.738 119.702 120.400 0.068 0.000 2.157 322 D HA -0.206 4.433 4.640 -0.001 0.000 0.191 322 D C 1.660 178.035 176.300 0.125 0.000 1.004 322 D CA 1.395 55.448 54.000 0.090 0.000 0.854 322 D CB -1.016 39.843 40.800 0.098 0.000 0.936 322 D HN 0.251 nan 8.370 nan 0.000 0.446 323 D N -0.282 120.212 120.400 0.157 0.000 2.117 323 D HA -0.092 4.547 4.640 -0.001 0.000 0.197 323 D C 2.273 178.648 176.300 0.124 0.000 0.987 323 D CA 0.579 54.713 54.000 0.223 0.000 0.829 323 D CB -0.151 40.816 40.800 0.280 0.000 0.961 323 D HN 0.110 nan 8.370 nan 0.000 0.460 324 V N 1.329 121.280 119.914 0.061 0.000 2.427 324 V HA -0.187 3.932 4.120 -0.001 0.000 0.248 324 V C 2.646 178.771 176.094 0.052 0.000 1.051 324 V CA 0.969 63.268 62.300 -0.001 0.000 1.048 324 V CB -0.353 31.459 31.823 -0.018 0.000 0.666 324 V HN 0.167 nan 8.190 nan 0.000 0.456 325 L N -0.211 121.047 121.223 0.058 0.000 2.027 325 L HA -0.191 4.148 4.340 -0.001 0.000 0.206 325 L C 2.604 179.512 176.870 0.063 0.000 1.074 325 L CA 1.983 56.858 54.840 0.058 0.000 0.745 325 L CB -0.618 41.472 42.059 0.051 0.000 0.898 325 L HN 0.383 nan 8.230 nan 0.000 0.433 326 E N -0.163 120.091 120.200 0.090 0.000 2.267 326 E HA -0.276 4.073 4.350 -0.001 0.000 0.197 326 E C 2.022 178.661 176.600 0.066 0.000 0.998 326 E CA 1.148 57.619 56.400 0.118 0.000 0.830 326 E CB 0.001 29.828 29.700 0.213 0.000 0.751 326 E HN 0.412 nan 8.360 nan 0.000 0.491 327 F N 0.789 120.585 119.950 -0.256 0.000 2.074 327 F HA -0.068 4.459 4.527 -0.001 0.000 0.290 327 F C 1.907 177.587 175.800 -0.200 0.000 1.118 327 F CA 1.150 58.824 58.000 -0.543 0.000 1.199 327 F CB -0.393 38.175 39.000 -0.721 0.000 1.012 327 F HN -0.069 nan 8.300 nan 0.000 0.472 328 L N 0.549 121.765 121.223 -0.012 0.000 2.089 328 L HA -0.295 4.044 4.340 -0.001 0.000 0.213 328 L C 2.464 179.303 176.870 -0.052 0.000 1.079 328 L CA 1.773 56.598 54.840 -0.026 0.000 0.758 328 L CB -0.909 41.186 42.059 0.060 0.000 0.891 328 L HN 0.194 nan 8.230 nan 0.000 0.433 329 K N 0.538 120.912 120.400 -0.044 0.000 2.001 329 K HA -0.183 4.136 4.320 -0.001 0.000 0.214 329 K C 1.832 178.402 176.600 -0.049 0.000 1.050 329 K CA 2.024 58.300 56.287 -0.019 0.000 0.934 329 K CB -0.709 31.795 32.500 0.007 0.000 0.718 329 K HN 0.058 nan 8.250 nan 0.000 0.443 330 V N 0.380 120.224 119.914 -0.118 0.000 2.490 330 V HA -0.217 3.902 4.120 -0.001 0.000 0.250 330 V C 2.078 178.048 176.094 -0.206 0.000 1.061 330 V CA 1.938 64.159 62.300 -0.131 0.000 1.064 330 V CB -0.665 31.056 31.823 -0.171 0.000 0.670 330 V HN 0.397 nan 8.190 nan 0.000 0.461 331 Y N 1.250 121.247 120.300 -0.505 0.000 2.165 331 Y HA -0.261 4.288 4.550 -0.001 0.000 0.286 331 Y C 2.542 178.352 175.900 -0.149 0.000 1.155 331 Y CA 2.202 60.040 58.100 -0.437 0.000 1.164 331 Y CB 0.007 38.184 38.460 -0.472 0.000 0.978 331 Y HN 0.364 nan 8.280 nan 0.000 0.513 332 E N 0.153 120.343 120.200 -0.016 0.000 2.051 332 E HA -0.260 4.090 4.350 -0.001 0.000 0.192 332 E C 2.062 178.632 176.600 -0.051 0.000 0.991 332 E CA 1.205 57.589 56.400 -0.027 0.000 0.799 332 E CB -0.273 29.442 29.700 0.026 0.000 0.748 332 E HN 0.350 nan 8.360 nan 0.000 0.449 333 K N 0.756 121.158 120.400 0.003 0.000 2.374 333 K HA -0.193 4.126 4.320 -0.001 0.000 0.202 333 K C 0.475 177.040 176.600 -0.059 0.000 1.044 333 K CA 1.249 57.541 56.287 0.010 0.000 0.933 333 K CB -0.071 32.475 32.500 0.077 0.000 0.745 333 K HN 0.354 nan 8.250 nan 0.000 0.474 334 H N -1.463 117.479 119.070 -0.213 0.000 2.587 334 H HA 0.301 4.856 4.556 -0.001 0.000 0.245 334 H C 0.006 175.168 175.328 -0.277 0.000 1.238 334 H CA 0.083 55.998 56.048 -0.222 0.000 0.963 334 H CB 0.710 30.329 29.762 -0.238 0.000 1.904 334 H HN 0.258 nan 8.280 nan 0.000 0.584 335 S N 0.000 115.619 115.700 -0.136 0.000 2.498 335 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 335 S CA 0.000 nan 58.200 nan 0.000 1.107 335 S CB 0.000 nan 63.200 nan 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517