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 3k5p_1_A DATA FIRST_RESID 8 DATA SEQUENCE SRDRINVLLL EGISQTAVEY FKSSGYTNVT HLPKALDKAD LIKAISSAHI DATA SEQUENCE IGIRSRTQLT EEIFAAANRL IAVGCFSVGT NQVELKAARK RGIPVFNAPF DATA SEQUENCE SNTRSVAELV IGEIIMLMRR IFPRSVSAHA GGWEKTAIGS REVRGKTLGI DATA SEQUENCE VGYGNIGSQV GNLAESLGMT VRYYDTSDKL QYGNVKPAAS LDELLKTSDV DATA SEQUENCE VSLHVPSXXX XXKLITEAKL RKMKKGAFLI NNARGSDVDL EALAKVLQEG DATA SEQUENCE HLAGAAIDVF PVEPASNGER FSTPLQGLEN VILTPHIGGS TEEAQERIGT DATA SEQUENCE EVTRKLVEYS DVGSTVGAVN FPQVQLPPRP TGTRFMHVHE NRPGILNSLM DATA SEQUENCE NVFSHHHINI ASQFLQTDGE VGYLVMEADG VGEASDAVLQ EIREIPGTIR DATA SEQUENCE ARLLY 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.583 174.600 -0.029 0.000 1.055 8 S CA 0.000 58.206 58.200 0.010 0.000 1.107 8 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 9 R N 1.327 121.747 120.500 -0.133 0.000 2.240 9 R HA 0.026 4.366 4.340 -0.000 0.000 0.203 9 R C 1.177 177.359 176.300 -0.196 0.000 1.011 9 R CA 1.203 57.120 56.100 -0.305 0.000 1.007 9 R CB -0.108 29.726 30.300 -0.776 0.000 0.911 9 R HN 0.720 nan 8.270 nan 0.000 0.468 10 D N 0.421 120.751 120.400 -0.117 0.000 2.350 10 D HA -0.133 4.507 4.640 -0.000 0.000 0.216 10 D C 1.731 178.027 176.300 -0.007 0.000 0.968 10 D CA 0.889 54.860 54.000 -0.048 0.000 0.894 10 D CB -0.249 40.528 40.800 -0.039 0.000 0.909 10 D HN 0.135 nan 8.370 nan 0.000 0.520 11 R N 0.551 121.043 120.500 -0.013 0.000 2.297 11 R HA 0.207 4.547 4.340 -0.000 0.000 0.197 11 R C 1.133 177.451 176.300 0.029 0.000 0.943 11 R CA 0.250 56.358 56.100 0.014 0.000 1.038 11 R CB -0.699 29.599 30.300 -0.003 0.000 0.957 11 R HN 0.174 nan 8.270 nan 0.000 0.484 12 I N 2.856 123.437 120.570 0.018 0.000 2.322 12 I HA 0.184 4.354 4.170 -0.000 0.000 0.292 12 I C -0.886 175.362 176.117 0.217 0.000 1.060 12 I CA -1.592 59.729 61.300 0.035 0.000 1.309 12 I CB 0.657 38.761 38.000 0.173 0.000 1.415 12 I HN 0.182 nan 8.210 nan 0.000 0.492 13 N N 6.495 125.469 118.700 0.457 0.000 2.405 13 N HA 0.157 4.897 4.740 -0.000 0.000 0.260 13 N C -0.428 175.142 175.510 0.101 0.000 1.152 13 N CA -0.071 53.110 53.050 0.217 0.000 0.948 13 N CB 1.554 40.124 38.487 0.139 0.000 1.111 13 N HN 0.240 nan 8.380 nan 0.000 0.485 14 V N 3.544 123.436 119.914 -0.037 0.000 2.370 14 V HA 0.315 4.435 4.120 -0.000 0.000 0.279 14 V C 0.044 176.053 176.094 -0.141 0.000 1.029 14 V CA -0.859 61.325 62.300 -0.193 0.000 0.870 14 V CB 1.442 32.920 31.823 -0.574 0.000 0.984 14 V HN 0.397 nan 8.190 nan 0.000 0.451 15 L N 7.239 128.408 121.223 -0.090 0.000 2.325 15 L HA 0.643 4.983 4.340 -0.000 0.000 0.281 15 L C -0.877 175.968 176.870 -0.042 0.000 1.004 15 L CA 0.101 54.910 54.840 -0.051 0.000 0.823 15 L CB 1.182 43.224 42.059 -0.028 0.000 1.236 15 L HN 0.535 nan 8.230 nan 0.000 0.415 16 L N 6.366 127.574 121.223 -0.026 0.000 2.333 16 L HA 0.570 4.910 4.340 -0.000 0.000 0.280 16 L C -0.661 176.195 176.870 -0.022 0.000 1.004 16 L CA -0.536 54.292 54.840 -0.019 0.000 0.820 16 L CB 1.646 43.725 42.059 0.034 0.000 1.247 16 L HN 0.562 nan 8.230 nan 0.000 0.416 17 L N 2.262 123.446 121.223 -0.065 0.000 2.313 17 L HA 0.459 4.799 4.340 -0.000 0.000 0.268 17 L C 0.353 177.164 176.870 -0.097 0.000 1.010 17 L CA -0.702 54.090 54.840 -0.080 0.000 0.814 17 L CB 1.513 43.540 42.059 -0.052 0.000 1.304 17 L HN 0.667 nan 8.230 nan 0.000 0.441 18 E N 0.458 120.596 120.200 -0.103 0.000 2.791 18 E HA -0.220 4.130 4.350 -0.000 0.000 0.271 18 E C 0.639 177.186 176.600 -0.089 0.000 1.044 18 E CA 0.463 56.813 56.400 -0.083 0.000 0.814 18 E CB -1.582 28.091 29.700 -0.046 0.000 1.400 18 E HN 1.096 nan 8.360 nan 0.000 0.423 19 G N 0.476 109.183 108.800 -0.156 0.000 2.298 19 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.287 19 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.287 19 G C 0.252 175.156 174.900 0.005 0.000 1.075 19 G CA 0.315 45.341 45.100 -0.122 0.000 0.960 19 G HN 0.433 nan 8.290 nan 0.000 0.502 20 I N 0.825 121.425 120.570 0.051 0.000 2.752 20 I HA 0.117 4.287 4.170 -0.000 0.000 0.287 20 I C 1.547 177.734 176.117 0.117 0.000 1.188 20 I CA 0.624 61.931 61.300 0.013 0.000 1.427 20 I CB 0.900 38.733 38.000 -0.278 0.000 1.365 20 I HN 0.374 nan 8.210 nan 0.000 0.585 21 S N 4.057 119.790 115.700 0.055 0.000 2.558 21 S HA -0.118 4.352 4.470 -0.000 0.000 0.287 21 S C 0.916 175.522 174.600 0.009 0.000 1.321 21 S CA -0.288 57.948 58.200 0.059 0.000 1.048 21 S CB 0.911 64.150 63.200 0.065 0.000 0.844 21 S HN 0.652 nan 8.310 nan 0.000 0.512 22 Q N 2.685 122.492 119.800 0.012 0.000 2.297 22 Q HA -0.100 4.240 4.340 -0.000 0.000 0.208 22 Q C 2.014 178.010 176.000 -0.008 0.000 0.981 22 Q CA 2.443 58.224 55.803 -0.037 0.000 0.876 22 Q CB -0.783 27.959 28.738 0.007 0.000 0.921 22 Q HN 0.989 nan 8.270 nan 0.000 0.446 23 T N -3.075 111.496 114.554 0.028 0.000 2.849 23 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 23 T C 1.749 176.498 174.700 0.083 0.000 1.066 23 T CA 1.167 63.302 62.100 0.058 0.000 1.130 23 T CB -0.472 68.433 68.868 0.062 0.000 0.864 23 T HN 0.304 nan 8.240 nan 0.000 0.481 24 A N 1.179 124.038 122.820 0.066 0.000 1.872 24 A HA 0.153 4.473 4.320 -0.000 0.000 0.214 24 A C 2.639 180.322 177.584 0.164 0.000 1.187 24 A CA 1.337 53.435 52.037 0.103 0.000 0.614 24 A CB -1.006 18.068 19.000 0.122 0.000 0.826 24 A HN 0.402 nan 8.150 nan 0.000 0.442 25 V N 0.560 120.509 119.914 0.058 0.000 2.332 25 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 25 V C 2.540 178.716 176.094 0.137 0.000 1.055 25 V CA 2.199 64.540 62.300 0.069 0.000 1.038 25 V CB -0.725 30.995 31.823 -0.171 0.000 0.651 25 V HN 0.509 nan 8.190 nan 0.000 0.450 26 E N -0.967 119.287 120.200 0.090 0.000 2.107 26 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 26 E C 2.003 178.657 176.600 0.089 0.000 0.982 26 E CA 1.248 57.693 56.400 0.075 0.000 0.809 26 E CB -0.357 29.369 29.700 0.044 0.000 0.756 26 E HN 0.765 nan 8.360 nan 0.000 0.459 27 Y N 0.154 120.448 120.300 -0.011 0.000 2.181 27 Y HA -0.241 4.309 4.550 0.000 0.000 0.288 27 Y C 2.070 177.944 175.900 -0.043 0.000 1.146 27 Y CA 1.310 59.367 58.100 -0.071 0.000 1.164 27 Y CB -0.188 38.174 38.460 -0.164 0.000 0.982 27 Y HN -0.098 nan 8.280 nan 0.000 0.515 28 F N 0.750 120.849 119.950 0.249 0.000 2.069 28 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 28 F C 2.308 178.211 175.800 0.172 0.000 1.113 28 F CA 1.710 59.836 58.000 0.211 0.000 1.214 28 F CB -0.609 38.479 39.000 0.147 0.000 0.978 28 F HN -0.069 nan 8.300 nan 0.000 0.474 29 K N -0.003 120.567 120.400 0.284 0.000 2.009 29 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 29 K C 2.072 178.708 176.600 0.059 0.000 1.049 29 K CA 1.765 58.137 56.287 0.142 0.000 0.929 29 K CB -1.040 31.510 32.500 0.083 0.000 0.714 29 K HN 0.197 nan 8.250 nan 0.000 0.440 30 S N 1.157 116.854 115.700 -0.005 0.000 2.469 30 S HA -0.038 4.432 4.470 -0.000 0.000 0.238 30 S C 1.749 176.289 174.600 -0.099 0.000 0.998 30 S CA 0.834 58.982 58.200 -0.087 0.000 0.957 30 S CB 0.003 63.097 63.200 -0.176 0.000 0.764 30 S HN 0.196 nan 8.310 nan 0.000 0.514 31 S N 0.001 115.687 115.700 -0.023 0.000 2.575 31 S HA 0.382 4.852 4.470 -0.000 0.000 0.215 31 S C 1.560 176.175 174.600 0.025 0.000 0.966 31 S CA 0.416 58.644 58.200 0.047 0.000 0.911 31 S CB 0.353 63.703 63.200 0.250 0.000 0.780 31 S HN 0.722 nan 8.310 nan 0.000 0.514 32 G N 0.853 109.642 108.800 -0.020 0.000 2.176 32 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.253 32 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.253 32 G C -0.081 174.702 174.900 -0.194 0.000 0.979 32 G CA -0.296 44.716 45.100 -0.147 0.000 0.641 32 G HN 0.560 nan 8.290 nan 0.000 0.530 33 Y N 2.467 122.822 120.300 0.092 0.000 2.636 33 Y HA 0.365 4.915 4.550 0.000 0.000 0.334 33 Y C 2.160 178.104 175.900 0.072 0.000 1.286 33 Y CA 0.628 58.798 58.100 0.117 0.000 1.688 33 Y CB 0.225 38.857 38.460 0.287 0.000 1.662 33 Y HN 0.266 nan 8.280 nan 0.000 0.465 34 T N -3.188 111.418 114.554 0.088 0.000 3.067 34 T HA -0.050 4.300 4.350 -0.000 0.000 0.257 34 T C 0.915 175.638 174.700 0.039 0.000 1.105 34 T CA 0.084 62.218 62.100 0.057 0.000 1.104 34 T CB -0.052 68.826 68.868 0.016 0.000 0.925 34 T HN 0.240 nan 8.240 nan 0.000 0.498 35 N N 2.240 120.964 118.700 0.039 0.000 2.895 35 N HA 0.234 4.974 4.740 -0.000 0.000 0.277 35 N C -1.388 174.115 175.510 -0.013 0.000 1.185 35 N CA -0.143 52.920 53.050 0.023 0.000 1.106 35 N CB -0.167 38.344 38.487 0.041 0.000 1.422 35 N HN 0.203 nan 8.380 nan 0.000 0.521 36 V N 1.814 121.714 119.914 -0.025 0.000 2.378 36 V HA 0.342 4.462 4.120 -0.000 0.000 0.288 36 V C 0.163 176.245 176.094 -0.019 0.000 1.016 36 V CA -0.769 61.490 62.300 -0.069 0.000 0.840 36 V CB 1.640 33.414 31.823 -0.083 0.000 0.994 36 V HN 0.286 nan 8.190 nan 0.000 0.431 37 T N 4.594 119.136 114.554 -0.020 0.000 2.744 37 T HA 0.364 4.714 4.350 -0.000 0.000 0.291 37 T C -0.422 174.311 174.700 0.055 0.000 0.957 37 T CA -0.142 61.965 62.100 0.013 0.000 1.002 37 T CB 0.127 68.991 68.868 -0.006 0.000 0.919 37 T HN 0.728 nan 8.240 nan 0.000 0.468 38 H N 3.827 122.866 119.070 -0.051 0.000 2.646 38 H HA 0.500 5.057 4.556 0.000 0.000 0.328 38 H C -1.471 173.828 175.328 -0.049 0.000 0.998 38 H CA -0.943 55.071 56.048 -0.057 0.000 1.225 38 H CB 0.685 30.422 29.762 -0.042 0.000 1.457 38 H HN 0.280 nan 8.280 nan 0.000 0.505 39 L N 7.469 128.532 121.223 -0.266 0.000 2.334 39 L HA 0.326 4.666 4.340 -0.000 0.000 0.273 39 L C -1.629 175.023 176.870 -0.363 0.000 1.013 39 L CA -2.103 52.582 54.840 -0.259 0.000 0.816 39 L CB 1.657 43.635 42.059 -0.134 0.000 1.278 39 L HN 0.601 nan 8.230 nan 0.000 0.431 40 P HA 0.085 nan 4.420 nan 0.000 0.245 40 P C -0.132 177.086 177.300 -0.136 0.000 1.206 40 P CA 0.614 63.585 63.100 -0.214 0.000 0.781 40 P CB 0.320 31.931 31.700 -0.147 0.000 0.994 41 K N -0.215 120.115 120.400 -0.117 0.000 2.395 41 K HA 0.787 5.107 4.320 -0.000 0.000 0.245 41 K C -0.320 176.238 176.600 -0.070 0.000 1.017 41 K CA -0.443 55.797 56.287 -0.079 0.000 0.852 41 K CB 0.991 33.452 32.500 -0.064 0.000 1.311 41 K HN 0.045 nan 8.250 nan 0.000 0.452 42 A N 0.470 123.257 122.820 -0.054 0.000 2.332 42 A HA 0.752 5.072 4.320 -0.000 0.000 0.258 42 A C -0.144 177.412 177.584 -0.046 0.000 1.087 42 A CA -0.376 51.632 52.037 -0.047 0.000 0.802 42 A CB -0.053 18.923 19.000 -0.039 0.000 1.042 42 A HN 0.669 nan 8.150 nan 0.000 0.489 43 L N 1.286 122.482 121.223 -0.045 0.000 2.334 43 L HA 0.335 4.675 4.340 -0.000 0.000 0.272 43 L C -0.039 176.805 176.870 -0.042 0.000 1.020 43 L CA -1.089 53.725 54.840 -0.044 0.000 0.812 43 L CB 1.551 43.583 42.059 -0.045 0.000 1.264 43 L HN 0.878 nan 8.230 nan 0.000 0.439 44 D N 1.198 121.576 120.400 -0.038 0.000 2.360 44 D HA -0.004 4.636 4.640 -0.000 0.000 0.242 44 D C 0.667 176.942 176.300 -0.042 0.000 1.184 44 D CA -0.448 53.530 54.000 -0.037 0.000 0.930 44 D CB 1.088 41.869 40.800 -0.031 0.000 1.161 44 D HN 0.411 nan 8.370 nan 0.000 0.447 45 K N 0.348 120.722 120.400 -0.043 0.000 2.077 45 K HA -0.283 4.037 4.320 -0.000 0.000 0.213 45 K C 1.999 178.572 176.600 -0.045 0.000 1.051 45 K CA 2.302 58.560 56.287 -0.048 0.000 0.929 45 K CB -0.434 32.040 32.500 -0.043 0.000 0.715 45 K HN 0.546 nan 8.250 nan 0.000 0.451 46 A N 0.975 123.773 122.820 -0.036 0.000 1.873 46 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 46 A C 1.765 179.329 177.584 -0.032 0.000 1.186 46 A CA 1.991 54.010 52.037 -0.031 0.000 0.616 46 A CB -0.555 18.429 19.000 -0.026 0.000 0.823 46 A HN 0.345 nan 8.150 nan 0.000 0.442 47 D N -0.553 119.827 120.400 -0.033 0.000 2.144 47 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 47 D C 1.825 178.102 176.300 -0.038 0.000 0.978 47 D CA 1.002 54.982 54.000 -0.033 0.000 0.833 47 D CB -0.299 40.481 40.800 -0.033 0.000 0.961 47 D HN 0.319 nan 8.370 nan 0.000 0.470 48 L N 0.741 121.937 121.223 -0.045 0.000 2.017 48 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 48 L C 2.139 178.977 176.870 -0.054 0.000 1.073 48 L CA 1.306 56.114 54.840 -0.054 0.000 0.745 48 L CB -0.538 41.480 42.059 -0.067 0.000 0.894 48 L HN -0.014 nan 8.230 nan 0.000 0.432 49 I N -0.064 120.475 120.570 -0.053 0.000 2.151 49 I HA -0.390 3.780 4.170 -0.000 0.000 0.243 49 I C 2.868 178.964 176.117 -0.036 0.000 1.080 49 I CA 2.013 63.285 61.300 -0.046 0.000 1.339 49 I CB -0.747 37.229 38.000 -0.041 0.000 1.039 49 I HN 0.373 nan 8.210 nan 0.000 0.409 50 K N 0.810 121.190 120.400 -0.032 0.000 2.002 50 K HA -0.074 4.246 4.320 -0.000 0.000 0.209 50 K C 2.254 178.836 176.600 -0.030 0.000 1.048 50 K CA 1.641 57.911 56.287 -0.028 0.000 0.930 50 K CB -1.419 31.066 32.500 -0.025 0.000 0.714 50 K HN 0.471 nan 8.250 nan 0.000 0.438 51 A N 0.273 123.074 122.820 -0.033 0.000 1.930 51 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 51 A C 2.332 179.894 177.584 -0.035 0.000 1.175 51 A CA 1.452 53.469 52.037 -0.033 0.000 0.627 51 A CB -0.250 18.730 19.000 -0.034 0.000 0.815 51 A HN 0.531 nan 8.150 nan 0.000 0.443 52 I N -0.465 120.083 120.570 -0.037 0.000 2.761 52 I HA -0.139 4.031 4.170 -0.000 0.000 0.261 52 I C 2.572 178.666 176.117 -0.037 0.000 1.198 52 I CA 1.046 62.326 61.300 -0.034 0.000 1.482 52 I CB -0.031 37.947 38.000 -0.035 0.000 1.100 52 I HN 0.431 nan 8.210 nan 0.000 0.445 53 S N 0.667 116.345 115.700 -0.036 0.000 2.400 53 S HA -0.251 4.219 4.470 -0.000 0.000 0.234 53 S C 1.851 176.417 174.600 -0.057 0.000 1.049 53 S CA 2.426 60.605 58.200 -0.035 0.000 1.039 53 S CB -0.292 62.891 63.200 -0.028 0.000 0.856 53 S HN 0.655 nan 8.310 nan 0.000 0.465 54 S N -0.319 115.335 115.700 -0.076 0.000 2.603 54 S HA 0.672 5.142 4.470 -0.000 0.000 0.232 54 S C 0.365 174.832 174.600 -0.222 0.000 1.016 54 S CA 0.093 58.215 58.200 -0.129 0.000 0.976 54 S CB 0.218 63.370 63.200 -0.082 0.000 0.921 54 S HN 0.700 nan 8.310 nan 0.000 0.516 55 A N 1.357 124.087 122.820 -0.150 0.000 2.488 55 A HA 0.451 4.771 4.320 -0.000 0.000 0.249 55 A C 0.605 178.075 177.584 -0.191 0.000 1.083 55 A CA -0.026 51.936 52.037 -0.125 0.000 0.768 55 A CB -0.059 18.918 19.000 -0.038 0.000 1.017 55 A HN 0.611 nan 8.150 nan 0.000 0.496 56 H N 1.644 120.738 119.070 0.040 0.000 2.418 56 H HA 0.318 4.874 4.556 0.000 0.000 0.300 56 H C -0.133 175.237 175.328 0.071 0.000 1.041 56 H CA 1.042 57.127 56.048 0.061 0.000 1.364 56 H CB 0.265 30.071 29.762 0.074 0.000 1.439 56 H HN 0.560 nan 8.280 nan 0.000 0.540 57 I N 1.058 121.723 120.570 0.158 0.000 2.533 57 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 57 I C -1.256 174.908 176.117 0.079 0.000 1.056 57 I CA -0.618 60.755 61.300 0.122 0.000 1.057 57 I CB 3.032 41.085 38.000 0.088 0.000 1.240 57 I HN 0.070 nan 8.210 nan 0.000 0.423 58 I N 4.396 125.038 120.570 0.121 0.000 2.474 58 I HA 0.706 4.876 4.170 -0.000 0.000 0.294 58 I C -0.155 176.077 176.117 0.192 0.000 1.005 58 I CA -0.281 61.084 61.300 0.108 0.000 1.113 58 I CB 1.741 39.791 38.000 0.083 0.000 1.289 58 I HN 0.663 nan 8.210 nan 0.000 0.436 59 G N 8.010 116.911 108.800 0.169 0.000 2.470 59 G HA2 0.653 4.613 3.960 -0.000 0.000 0.320 59 G HA3 0.653 4.613 3.960 -0.000 0.000 0.320 59 G C -0.939 174.025 174.900 0.106 0.000 1.245 59 G CA -0.569 44.690 45.100 0.265 0.000 0.935 59 G HN 0.731 nan 8.290 nan 0.000 0.476 60 I N -1.129 119.568 120.570 0.211 0.000 3.145 60 I HA 0.767 4.937 4.170 -0.000 0.000 0.313 60 I C -0.276 175.927 176.117 0.144 0.000 1.122 60 I CA -1.575 59.790 61.300 0.107 0.000 0.987 60 I CB 2.372 40.418 38.000 0.077 0.000 1.236 60 I HN 0.468 nan 8.210 nan 0.000 0.453 61 R N 0.664 121.206 120.500 0.070 0.000 2.769 61 R HA 0.380 4.720 4.340 -0.000 0.000 0.117 61 R C 1.317 177.637 176.300 0.033 0.000 1.152 61 R CA 0.199 56.340 56.100 0.069 0.000 0.887 61 R CB -0.068 30.258 30.300 0.043 0.000 1.099 61 R HN 0.802 nan 8.270 nan 0.000 0.398 62 S N -0.161 115.543 115.700 0.008 0.000 2.528 62 S HA 0.025 4.495 4.470 -0.000 0.000 0.219 62 S C 1.946 176.536 174.600 -0.017 0.000 0.985 62 S CA 0.501 58.695 58.200 -0.011 0.000 0.914 62 S CB 0.114 63.296 63.200 -0.029 0.000 0.776 62 S HN 0.501 nan 8.310 nan 0.000 0.526 63 R N 1.349 121.839 120.500 -0.016 0.000 2.175 63 R HA 0.342 4.682 4.340 -0.000 0.000 0.202 63 R C 1.248 177.533 176.300 -0.026 0.000 1.018 63 R CA 1.039 57.126 56.100 -0.023 0.000 1.029 63 R CB -1.535 28.750 30.300 -0.025 0.000 0.959 63 R HN 0.489 nan 8.270 nan 0.000 0.480 64 T N 2.300 116.840 114.554 -0.024 0.000 2.834 64 T HA 0.223 4.573 4.350 -0.000 0.000 0.298 64 T C -0.306 174.370 174.700 -0.040 0.000 0.966 64 T CA 0.119 62.198 62.100 -0.034 0.000 1.141 64 T CB 0.808 69.659 68.868 -0.029 0.000 0.905 64 T HN 0.497 nan 8.240 nan 0.000 0.535 65 Q N 2.789 122.554 119.800 -0.058 0.000 2.340 65 Q HA 0.417 4.757 4.340 -0.000 0.000 0.259 65 Q C -0.642 175.284 176.000 -0.123 0.000 0.964 65 Q CA -0.401 55.360 55.803 -0.068 0.000 0.900 65 Q CB 1.292 29.995 28.738 -0.059 0.000 1.228 65 Q HN 0.554 nan 8.270 nan 0.000 0.449 66 L N 3.587 124.726 121.223 -0.140 0.000 2.283 66 L HA 0.388 4.728 4.340 -0.000 0.000 0.281 66 L C 0.256 176.923 176.870 -0.338 0.000 1.033 66 L CA -0.464 54.182 54.840 -0.323 0.000 0.848 66 L CB 0.728 42.617 42.059 -0.284 0.000 1.226 66 L HN 0.667 nan 8.230 nan 0.000 0.429 67 T N -2.748 111.579 114.554 -0.379 0.000 2.949 67 T HA 0.244 4.594 4.350 -0.000 0.000 0.287 67 T C 0.875 175.466 174.700 -0.182 0.000 1.034 67 T CA -0.649 61.346 62.100 -0.175 0.000 1.018 67 T CB 2.277 71.087 68.868 -0.098 0.000 1.135 67 T HN 0.450 nan 8.240 nan 0.000 0.532 68 E N 0.593 120.838 120.200 0.074 0.000 2.086 68 E HA -0.274 4.076 4.350 -0.000 0.000 0.200 68 E C 1.863 178.503 176.600 0.066 0.000 1.012 68 E CA 2.382 58.885 56.400 0.171 0.000 0.812 68 E CB -0.471 29.300 29.700 0.118 0.000 0.743 68 E HN 0.864 nan 8.360 nan 0.000 0.453 69 E N -0.608 119.586 120.200 -0.010 0.000 2.085 69 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 69 E C 1.890 178.450 176.600 -0.066 0.000 0.994 69 E CA 1.605 57.988 56.400 -0.028 0.000 0.801 69 E CB -0.112 29.566 29.700 -0.038 0.000 0.743 69 E HN 0.340 nan 8.360 nan 0.000 0.453 70 I N 0.435 120.902 120.570 -0.171 0.000 2.202 70 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 70 I C 2.161 178.170 176.117 -0.179 0.000 1.091 70 I CA 1.133 62.291 61.300 -0.236 0.000 1.368 70 I CB -1.530 36.235 38.000 -0.391 0.000 1.058 70 I HN 0.136 nan 8.210 nan 0.000 0.410 71 F N 1.752 121.695 119.950 -0.011 0.000 2.161 71 F HA -0.156 4.372 4.527 0.001 0.000 0.300 71 F C 2.676 178.471 175.800 -0.008 0.000 1.089 71 F CA 1.137 59.131 58.000 -0.010 0.000 1.282 71 F CB -1.424 37.569 39.000 -0.010 0.000 1.010 71 F HN 0.054 nan 8.300 nan 0.000 0.485 72 A N -0.192 122.719 122.820 0.151 0.000 2.024 72 A HA -0.025 4.295 4.320 -0.000 0.000 0.220 72 A C 2.320 179.934 177.584 0.051 0.000 1.164 72 A CA 1.724 53.811 52.037 0.084 0.000 0.643 72 A CB -1.070 17.962 19.000 0.054 0.000 0.806 72 A HN 0.309 nan 8.150 nan 0.000 0.451 73 A N -1.144 121.695 122.820 0.032 0.000 2.195 73 A HA 0.578 4.898 4.320 -0.000 0.000 0.210 73 A C 1.373 178.968 177.584 0.018 0.000 1.165 73 A CA 0.751 52.795 52.037 0.011 0.000 0.806 73 A CB -0.317 18.674 19.000 -0.015 0.000 0.847 73 A HN 0.983 nan 8.150 nan 0.000 0.482 74 A N 0.645 123.495 122.820 0.051 0.000 3.015 74 A HA 0.381 4.701 4.320 -0.000 0.000 0.293 74 A C 0.488 178.101 177.584 0.048 0.000 1.572 74 A CA -0.373 51.697 52.037 0.055 0.000 1.274 74 A CB -1.027 18.046 19.000 0.121 0.000 1.156 74 A HN 0.566 nan 8.150 nan 0.000 0.562 75 N N 0.652 119.361 118.700 0.016 0.000 2.192 75 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 75 N C 1.498 177.013 175.510 0.009 0.000 1.013 75 N CA 1.413 54.471 53.050 0.012 0.000 0.863 75 N CB -0.022 38.464 38.487 -0.001 0.000 0.990 75 N HN 0.645 nan 8.380 nan 0.000 0.430 76 R N -0.504 119.980 120.500 -0.027 0.000 2.476 76 R HA 0.220 4.560 4.340 -0.000 0.000 0.276 76 R C -0.572 175.741 176.300 0.021 0.000 0.941 76 R CA -0.464 55.610 56.100 -0.042 0.000 1.088 76 R CB 0.461 30.591 30.300 -0.284 0.000 1.216 76 R HN 0.055 nan 8.270 nan 0.000 0.533 77 L N 2.456 123.701 121.223 0.036 0.000 2.513 77 L HA 0.057 4.397 4.340 -0.000 0.000 0.272 77 L C 1.025 177.956 176.870 0.101 0.000 1.187 77 L CA 0.568 55.458 54.840 0.083 0.000 0.895 77 L CB 0.594 42.727 42.059 0.122 0.000 1.147 77 L HN 0.230 nan 8.230 nan 0.000 0.483 78 I N 2.044 122.703 120.570 0.149 0.000 3.939 78 I HA 0.608 4.778 4.170 -0.000 0.000 0.313 78 I C 0.502 176.692 176.117 0.122 0.000 1.274 78 I CA 0.256 61.657 61.300 0.168 0.000 1.301 78 I CB 0.289 38.441 38.000 0.254 0.000 1.105 78 I HN 0.590 nan 8.210 nan 0.000 0.427 79 A N 0.711 123.596 122.820 0.108 0.000 2.589 79 A HA 0.734 5.054 4.320 -0.000 0.000 0.296 79 A C -1.339 176.302 177.584 0.095 0.000 1.062 79 A CA -0.420 51.640 52.037 0.038 0.000 0.686 79 A CB 1.778 20.880 19.000 0.169 0.000 1.282 79 A HN -0.044 nan 8.150 nan 0.000 0.404 80 V N 0.896 120.847 119.914 0.062 0.000 2.495 80 V HA 0.725 4.845 4.120 -0.000 0.000 0.298 80 V C 0.690 176.879 176.094 0.158 0.000 1.031 80 V CA 0.014 62.390 62.300 0.127 0.000 0.871 80 V CB 1.942 33.835 31.823 0.117 0.000 0.988 80 V HN 1.360 nan 8.190 nan 0.000 0.432 81 G N 2.481 111.413 108.800 0.221 0.000 2.384 81 G HA2 0.429 4.389 3.960 -0.000 0.000 0.316 81 G HA3 0.429 4.389 3.960 -0.000 0.000 0.316 81 G C -0.475 174.540 174.900 0.191 0.000 1.160 81 G CA -0.265 44.925 45.100 0.150 0.000 0.936 81 G HN 0.763 nan 8.290 nan 0.000 0.455 82 C N 3.277 122.598 119.300 0.035 0.000 2.227 82 C HA 0.252 4.712 4.460 -0.000 0.000 0.333 82 C C 0.106 175.098 174.990 0.002 0.000 1.145 82 C CA -0.716 58.344 59.018 0.070 0.000 1.643 82 C CB -1.537 26.207 27.740 0.007 0.000 2.185 82 C HN 0.630 nan 8.230 nan 0.000 0.497 83 F N 3.923 123.881 119.950 0.013 0.000 2.659 83 F HA 0.308 4.835 4.527 -0.001 0.000 0.360 83 F C 1.208 177.002 175.800 -0.010 0.000 1.218 83 F CA 0.274 58.276 58.000 0.004 0.000 1.317 83 F CB -0.380 38.633 39.000 0.022 0.000 1.697 83 F HN 0.710 nan 8.300 nan 0.000 0.637 84 S N -2.083 113.642 115.700 0.041 0.000 2.645 84 S HA 0.364 4.834 4.470 -0.000 0.000 0.268 84 S C 0.087 174.661 174.600 -0.043 0.000 1.110 84 S CA -0.941 57.263 58.200 0.008 0.000 0.823 84 S CB 0.856 64.062 63.200 0.011 0.000 1.091 84 S HN -0.140 nan 8.310 nan 0.000 0.466 85 V N 1.179 121.066 119.914 -0.045 0.000 2.255 85 V HA 0.194 4.314 4.120 -0.000 0.000 0.243 85 V C 1.961 178.019 176.094 -0.061 0.000 1.038 85 V CA 1.935 64.198 62.300 -0.062 0.000 1.008 85 V CB -1.367 30.434 31.823 -0.037 0.000 0.645 85 V HN 1.116 nan 8.190 nan 0.000 0.449 86 G N 0.021 108.793 108.800 -0.047 0.000 2.606 86 G HA2 0.367 4.327 3.960 -0.000 0.000 0.252 86 G HA3 0.367 4.327 3.960 -0.000 0.000 0.252 86 G C 0.501 175.379 174.900 -0.037 0.000 1.206 86 G CA 0.659 45.735 45.100 -0.040 0.000 0.861 86 G HN 0.514 nan 8.290 nan 0.000 0.561 87 T N -2.289 112.247 114.554 -0.030 0.000 3.460 87 T HA 0.133 4.483 4.350 -0.000 0.000 0.304 87 T C 0.825 175.518 174.700 -0.011 0.000 0.991 87 T CA -0.526 61.560 62.100 -0.023 0.000 0.975 87 T CB 0.052 68.897 68.868 -0.037 0.000 1.196 87 T HN 0.286 nan 8.240 nan 0.000 0.490 88 N N 2.519 121.212 118.700 -0.011 0.000 2.512 88 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 88 N C 1.970 177.479 175.510 -0.002 0.000 1.073 88 N CA 0.727 53.775 53.050 -0.004 0.000 0.911 88 N CB -0.029 38.456 38.487 -0.003 0.000 0.964 88 N HN 0.703 nan 8.380 nan 0.000 0.447 89 Q N 0.001 119.799 119.800 -0.003 0.000 2.425 89 Q HA 0.062 4.402 4.340 -0.000 0.000 0.204 89 Q C -0.048 175.954 176.000 0.003 0.000 0.933 89 Q CA 0.368 56.169 55.803 -0.004 0.000 0.939 89 Q CB 0.024 28.758 28.738 -0.008 0.000 1.044 89 Q HN -0.002 nan 8.270 nan 0.000 0.513 90 V N 2.201 122.129 119.914 0.024 0.000 2.513 90 V HA 0.231 4.351 4.120 -0.000 0.000 0.299 90 V C -0.133 176.010 176.094 0.080 0.000 1.035 90 V CA -0.780 61.559 62.300 0.065 0.000 0.889 90 V CB 1.809 33.688 31.823 0.093 0.000 0.988 90 V HN 0.161 nan 8.190 nan 0.000 0.440 91 E N 4.139 124.419 120.200 0.133 0.000 1.944 91 E HA 0.161 4.511 4.350 -0.000 0.000 0.272 91 E C 0.630 177.311 176.600 0.135 0.000 1.195 91 E CA -0.121 56.358 56.400 0.131 0.000 0.926 91 E CB 0.611 30.398 29.700 0.146 0.000 1.051 91 E HN 0.548 nan 8.360 nan 0.000 0.404 92 L N 2.863 124.118 121.223 0.053 0.000 2.093 92 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 92 L C 2.471 179.326 176.870 -0.026 0.000 1.085 92 L CA 1.204 56.045 54.840 0.001 0.000 0.755 92 L CB -0.299 41.746 42.059 -0.022 0.000 0.904 92 L HN 0.407 nan 8.230 nan 0.000 0.435 93 K N 0.346 120.740 120.400 -0.009 0.000 2.057 93 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 93 K C 2.192 178.775 176.600 -0.029 0.000 1.050 93 K CA 1.131 57.405 56.287 -0.022 0.000 0.935 93 K CB -0.043 32.450 32.500 -0.011 0.000 0.715 93 K HN 0.239 nan 8.250 nan 0.000 0.439 94 A N 1.132 123.956 122.820 0.008 0.000 1.908 94 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 94 A C 2.312 179.800 177.584 -0.159 0.000 1.181 94 A CA 1.965 54.013 52.037 0.018 0.000 0.627 94 A CB -0.836 18.267 19.000 0.171 0.000 0.818 94 A HN 0.468 nan 8.150 nan 0.000 0.445 95 A N -0.157 122.478 122.820 -0.308 0.000 1.877 95 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 95 A C 2.243 179.631 177.584 -0.328 0.000 1.186 95 A CA 1.903 53.533 52.037 -0.677 0.000 0.620 95 A CB -0.561 18.078 19.000 -0.601 0.000 0.822 95 A HN 0.597 nan 8.150 nan 0.000 0.443 96 R N 0.079 120.497 120.500 -0.137 0.000 2.096 96 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 96 R C 1.982 178.273 176.300 -0.016 0.000 1.139 96 R CA 2.124 58.236 56.100 0.019 0.000 0.952 96 R CB -0.328 29.963 30.300 -0.015 0.000 0.854 96 R HN 0.484 nan 8.270 nan 0.000 0.436 97 K N -0.199 120.162 120.400 -0.065 0.000 2.281 97 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 97 K C 1.773 178.346 176.600 -0.046 0.000 1.046 97 K CA 1.287 57.543 56.287 -0.051 0.000 0.938 97 K CB 0.024 32.502 32.500 -0.037 0.000 0.737 97 K HN 0.249 nan 8.250 nan 0.000 0.458 98 R N -0.310 120.138 120.500 -0.087 0.000 2.359 98 R HA 0.073 4.413 4.340 -0.000 0.000 0.231 98 R C 0.479 176.741 176.300 -0.063 0.000 0.913 98 R CA 0.382 56.429 56.100 -0.087 0.000 1.075 98 R CB 0.660 30.863 30.300 -0.163 0.000 1.087 98 R HN 0.265 nan 8.270 nan 0.000 0.515 99 G N 2.010 110.816 108.800 0.010 0.000 2.246 99 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.273 99 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.273 99 G C -0.010 174.814 174.900 -0.128 0.000 1.055 99 G CA -0.002 45.168 45.100 0.116 0.000 0.851 99 G HN 0.295 nan 8.290 nan 0.000 0.500 100 I N 1.717 122.121 120.570 -0.276 0.000 2.359 100 I HA 0.302 4.472 4.170 -0.000 0.000 0.284 100 I C -1.971 173.707 176.117 -0.732 0.000 1.018 100 I CA -2.534 58.477 61.300 -0.483 0.000 1.173 100 I CB 1.996 39.739 38.000 -0.429 0.000 1.326 100 I HN -0.094 nan 8.210 nan 0.000 0.462 101 P HA 0.170 nan 4.420 nan 0.000 0.275 101 P C -0.658 176.145 177.300 -0.828 0.000 1.228 101 P CA -0.213 62.121 63.100 -1.276 0.000 0.786 101 P CB 1.540 32.178 31.700 -1.770 0.000 0.927 102 V N 3.686 123.167 119.914 -0.722 0.000 2.448 102 V HA 0.391 4.511 4.120 -0.000 0.000 0.295 102 V C -0.242 175.503 176.094 -0.582 0.000 1.025 102 V CA -0.314 61.722 62.300 -0.440 0.000 0.859 102 V CB 0.681 32.371 31.823 -0.222 0.000 0.988 102 V HN 0.344 nan 8.190 nan 0.000 0.431 103 F N 4.717 124.547 119.950 -0.200 0.000 2.469 103 F HA 0.617 5.144 4.527 0.000 0.000 0.332 103 F C 0.539 176.208 175.800 -0.218 0.000 1.103 103 F CA -0.544 57.331 58.000 -0.209 0.000 0.979 103 F CB 1.786 40.647 39.000 -0.232 0.000 1.137 103 F HN 0.652 nan 8.300 nan 0.000 0.463 104 N N 1.355 120.031 118.700 -0.040 0.000 3.100 104 N HA 0.738 5.478 4.740 -0.000 0.000 0.344 104 N C -1.476 173.935 175.510 -0.164 0.000 1.413 104 N CA -1.027 51.950 53.050 -0.122 0.000 0.752 104 N CB 1.129 39.547 38.487 -0.116 0.000 1.519 104 N HN 0.506 nan 8.380 nan 0.000 0.620 105 A N 0.168 122.881 122.820 -0.178 0.000 2.938 105 A HA 0.426 4.746 4.320 -0.000 0.000 0.344 105 A C -1.873 175.585 177.584 -0.211 0.000 1.142 105 A CA -1.197 50.732 52.037 -0.180 0.000 0.841 105 A CB 0.405 19.316 19.000 -0.149 0.000 1.083 105 A HN 0.629 nan 8.150 nan 0.000 0.479 106 P HA -0.048 nan 4.420 nan 0.000 0.225 106 P C 0.503 177.455 177.300 -0.580 0.000 1.156 106 P CA 1.059 63.826 63.100 -0.555 0.000 0.787 106 P CB 0.029 31.203 31.700 -0.876 0.000 0.802 107 F N -0.870 119.051 119.950 -0.048 0.000 2.720 107 F HA 0.248 4.776 4.527 0.001 0.000 0.301 107 F C 2.401 178.171 175.800 -0.049 0.000 1.103 107 F CA 0.132 58.102 58.000 -0.051 0.000 1.291 107 F CB -0.946 38.020 39.000 -0.058 0.000 1.086 107 F HN -0.210 nan 8.300 nan 0.000 0.592 108 S N 1.102 116.845 115.700 0.071 0.000 2.400 108 S HA -0.208 4.262 4.470 -0.000 0.000 0.232 108 S C 2.044 176.661 174.600 0.028 0.000 1.025 108 S CA 1.650 59.871 58.200 0.036 0.000 0.993 108 S CB -0.518 62.682 63.200 0.000 0.000 0.808 108 S HN 0.564 nan 8.310 nan 0.000 0.478 109 N N 1.237 119.950 118.700 0.022 0.000 2.512 109 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 109 N C 1.113 176.637 175.510 0.023 0.000 1.073 109 N CA 1.079 54.142 53.050 0.021 0.000 0.911 109 N CB -1.028 37.470 38.487 0.018 0.000 0.964 109 N HN 0.204 nan 8.380 nan 0.000 0.447 110 T N 1.091 115.664 114.554 0.032 0.000 2.635 110 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 110 T C 1.807 176.499 174.700 -0.013 0.000 1.040 110 T CA 2.041 64.149 62.100 0.013 0.000 1.156 110 T CB -0.205 68.673 68.868 0.017 0.000 0.863 110 T HN 0.305 nan 8.240 nan 0.000 0.430 111 R N 1.499 121.992 120.500 -0.012 0.000 2.096 111 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 111 R C 2.606 178.900 176.300 -0.010 0.000 1.127 111 R CA 1.997 58.085 56.100 -0.020 0.000 0.968 111 R CB -0.739 29.551 30.300 -0.016 0.000 0.861 111 R HN 0.504 nan 8.270 nan 0.000 0.440 112 S N -0.988 114.713 115.700 0.002 0.000 2.383 112 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 112 S C 1.992 176.599 174.600 0.012 0.000 1.026 112 S CA 1.250 59.456 58.200 0.009 0.000 0.981 112 S CB -0.570 62.640 63.200 0.016 0.000 0.818 112 S HN 0.105 nan 8.310 nan 0.000 0.472 113 V N 2.491 122.415 119.914 0.016 0.000 2.358 113 V HA -0.031 4.089 4.120 -0.000 0.000 0.246 113 V C 3.177 179.283 176.094 0.021 0.000 1.047 113 V CA 1.545 63.863 62.300 0.031 0.000 1.035 113 V CB -1.505 30.349 31.823 0.053 0.000 0.658 113 V HN 0.671 nan 8.190 nan 0.000 0.452 114 A N -0.304 122.505 122.820 -0.019 0.000 1.902 114 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 114 A C 2.187 179.759 177.584 -0.019 0.000 1.181 114 A CA 1.797 53.806 52.037 -0.047 0.000 0.623 114 A CB -0.446 18.504 19.000 -0.082 0.000 0.818 114 A HN 0.606 nan 8.150 nan 0.000 0.443 115 E N -0.735 119.458 120.200 -0.012 0.000 2.077 115 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 115 E C 1.968 178.568 176.600 0.000 0.000 0.989 115 E CA 1.225 57.621 56.400 -0.006 0.000 0.800 115 E CB -0.293 29.405 29.700 -0.004 0.000 0.746 115 E HN 0.493 nan 8.360 nan 0.000 0.452 116 L N 0.935 122.162 121.223 0.007 0.000 2.012 116 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 116 L C 2.266 179.141 176.870 0.009 0.000 1.073 116 L CA 1.467 56.312 54.840 0.007 0.000 0.748 116 L CB -0.488 41.577 42.059 0.011 0.000 0.891 116 L HN -0.058 nan 8.230 nan 0.000 0.431 117 V N -0.426 119.505 119.914 0.029 0.000 2.287 117 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 117 V C 2.501 178.604 176.094 0.015 0.000 1.053 117 V CA 2.137 64.463 62.300 0.044 0.000 1.027 117 V CB -0.531 31.360 31.823 0.113 0.000 0.646 117 V HN 0.429 nan 8.190 nan 0.000 0.447 118 I N 0.799 121.374 120.570 0.007 0.000 2.179 118 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 118 I C 2.457 178.563 176.117 -0.018 0.000 1.088 118 I CA 1.873 63.170 61.300 -0.005 0.000 1.357 118 I CB -0.922 37.074 38.000 -0.006 0.000 1.051 118 I HN 0.292 nan 8.210 nan 0.000 0.409 119 G N -0.684 108.107 108.800 -0.014 0.000 2.442 119 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 119 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 119 G C 1.577 176.458 174.900 -0.032 0.000 1.141 119 G CA 0.761 45.851 45.100 -0.018 0.000 0.763 119 G HN 0.444 nan 8.290 nan 0.000 0.554 120 E N -0.129 120.050 120.200 -0.035 0.000 2.152 120 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 120 E C 2.478 179.022 176.600 -0.093 0.000 0.983 120 E CA 0.230 56.597 56.400 -0.054 0.000 0.818 120 E CB -0.084 29.588 29.700 -0.047 0.000 0.758 120 E HN 0.485 nan 8.360 nan 0.000 0.467 121 I N 1.046 121.563 120.570 -0.087 0.000 2.179 121 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 121 I C 2.297 178.300 176.117 -0.190 0.000 1.088 121 I CA 1.161 62.376 61.300 -0.143 0.000 1.357 121 I CB -0.246 37.705 38.000 -0.083 0.000 1.051 121 I HN 0.108 nan 8.210 nan 0.000 0.409 122 I N -0.094 120.405 120.570 -0.117 0.000 2.179 122 I HA -0.315 3.855 4.170 -0.000 0.000 0.242 122 I C 2.588 178.636 176.117 -0.114 0.000 1.088 122 I CA 1.222 62.459 61.300 -0.105 0.000 1.357 122 I CB -0.386 37.580 38.000 -0.057 0.000 1.051 122 I HN 0.221 nan 8.210 nan 0.000 0.409 123 M N 0.263 119.812 119.600 -0.085 0.000 2.117 123 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 123 M C 2.442 178.693 176.300 -0.082 0.000 1.065 123 M CA 1.877 57.148 55.300 -0.048 0.000 1.114 123 M CB -1.105 31.491 32.600 -0.006 0.000 1.361 123 M HN 0.279 nan 8.290 nan 0.000 0.408 124 L N -0.779 120.334 121.223 -0.183 0.000 2.027 124 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 124 L C 2.585 179.136 176.870 -0.532 0.000 1.074 124 L CA 1.008 55.676 54.840 -0.286 0.000 0.745 124 L CB -0.533 41.290 42.059 -0.393 0.000 0.898 124 L HN 0.283 nan 8.230 nan 0.000 0.433 125 M N -0.864 118.303 119.600 -0.721 0.000 2.279 125 M HA -0.134 4.346 4.480 -0.000 0.000 0.264 125 M C 1.855 178.071 176.300 -0.139 0.000 1.062 125 M CA 1.313 56.285 55.300 -0.546 0.000 1.099 125 M CB -0.308 32.062 32.600 -0.383 0.000 1.394 125 M HN 0.188 nan 8.290 nan 0.000 0.426 126 R N 0.365 120.797 120.500 -0.112 0.000 2.317 126 R HA 0.163 4.503 4.340 -0.000 0.000 0.208 126 R C 0.246 176.546 176.300 -0.000 0.000 0.914 126 R CA 0.092 56.169 56.100 -0.038 0.000 1.060 126 R CB 0.018 30.293 30.300 -0.041 0.000 1.015 126 R HN 0.415 nan 8.270 nan 0.000 0.498 127 R N 0.471 120.986 120.500 0.025 0.000 3.525 127 R HA -0.151 4.189 4.340 -0.000 0.000 0.276 127 R C 0.798 177.135 176.300 0.061 0.000 1.116 127 R CA 0.446 56.591 56.100 0.075 0.000 0.745 127 R CB -1.711 28.636 30.300 0.078 0.000 1.185 127 R HN 0.119 nan 8.270 nan 0.000 0.454 128 I N -0.169 120.435 120.570 0.057 0.000 2.252 128 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 128 I C 2.338 178.519 176.117 0.107 0.000 1.102 128 I CA 1.411 62.745 61.300 0.056 0.000 1.385 128 I CB -0.926 37.102 38.000 0.047 0.000 1.064 128 I HN 0.189 nan 8.210 nan 0.000 0.414 129 F N 3.316 123.273 119.950 0.011 0.000 2.069 129 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 129 F C -0.411 175.409 175.800 0.034 0.000 1.113 129 F CA 1.963 59.980 58.000 0.028 0.000 1.214 129 F CB -1.726 37.294 39.000 0.033 0.000 0.978 129 F HN 0.048 nan 8.300 nan 0.000 0.474 130 P HA -0.152 nan 4.420 nan 0.000 0.218 130 P C 1.312 178.563 177.300 -0.081 0.000 1.149 130 P CA 1.707 64.780 63.100 -0.045 0.000 0.817 130 P CB -0.247 31.488 31.700 0.058 0.000 0.785 131 R N -0.336 120.131 120.500 -0.055 0.000 2.096 131 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 131 R C 2.686 178.928 176.300 -0.096 0.000 1.127 131 R CA 1.681 57.728 56.100 -0.087 0.000 0.968 131 R CB -0.878 29.361 30.300 -0.101 0.000 0.861 131 R HN 0.179 nan 8.270 nan 0.000 0.440 132 S N 0.041 115.690 115.700 -0.085 0.000 2.371 132 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 132 S C 2.016 176.625 174.600 0.015 0.000 1.029 132 S CA 0.847 59.028 58.200 -0.031 0.000 0.978 132 S CB -0.053 63.157 63.200 0.017 0.000 0.833 132 S HN 0.091 nan 8.310 nan 0.000 0.466 133 V N 1.486 121.295 119.914 -0.175 0.000 2.252 133 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 133 V C 2.760 178.832 176.094 -0.038 0.000 1.056 133 V CA 2.288 64.487 62.300 -0.168 0.000 1.022 133 V CB -1.230 30.396 31.823 -0.328 0.000 0.641 133 V HN 0.650 nan 8.190 nan 0.000 0.445 134 S N -0.259 115.410 115.700 -0.051 0.000 2.359 134 S HA -0.225 4.245 4.470 -0.000 0.000 0.224 134 S C 2.117 176.730 174.600 0.022 0.000 1.035 134 S CA 1.840 60.034 58.200 -0.010 0.000 1.018 134 S CB -0.407 62.780 63.200 -0.022 0.000 0.876 134 S HN 0.633 nan 8.310 nan 0.000 0.448 135 A N 1.426 124.244 122.820 -0.002 0.000 1.902 135 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 135 A C 2.032 179.604 177.584 -0.020 0.000 1.181 135 A CA 1.606 53.644 52.037 0.002 0.000 0.623 135 A CB -1.241 17.720 19.000 -0.066 0.000 0.818 135 A HN 0.771 nan 8.150 nan 0.000 0.443 136 H N -0.595 118.474 119.070 -0.001 0.000 2.422 136 H HA -0.076 4.480 4.556 0.001 0.000 0.298 136 H C 2.165 177.498 175.328 0.007 0.000 1.098 136 H CA 1.474 57.522 56.048 0.000 0.000 1.315 136 H CB -0.100 29.647 29.762 -0.025 0.000 1.382 136 H HN 0.534 nan 8.280 nan 0.000 0.523 137 A N -0.335 122.552 122.820 0.112 0.000 2.251 137 A HA 0.325 4.645 4.320 -0.000 0.000 0.209 137 A C 1.964 179.583 177.584 0.058 0.000 1.187 137 A CA 0.922 53.000 52.037 0.069 0.000 0.823 137 A CB 0.009 19.037 19.000 0.046 0.000 0.846 137 A HN 0.497 nan 8.150 nan 0.000 0.486 138 G N -1.856 106.982 108.800 0.065 0.000 2.176 138 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.232 138 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.232 138 G C 0.740 175.701 174.900 0.102 0.000 0.986 138 G CA 0.202 45.343 45.100 0.069 0.000 0.643 138 G HN 1.347 nan 8.290 nan 0.000 0.522 139 G N -1.172 107.691 108.800 0.106 0.000 2.599 139 G HA2 0.429 4.389 3.960 -0.000 0.000 0.264 139 G HA3 0.429 4.389 3.960 -0.000 0.000 0.264 139 G C -0.330 174.718 174.900 0.246 0.000 1.200 139 G CA -0.051 45.129 45.100 0.132 0.000 0.896 139 G HN 0.726 nan 8.290 nan 0.000 0.536 140 W N 1.228 122.521 121.300 -0.012 0.000 2.642 140 W HA 0.383 5.043 4.660 -0.000 0.000 0.304 140 W C -0.956 175.559 176.519 -0.006 0.000 1.023 140 W CA -0.481 56.856 57.345 -0.013 0.000 1.290 140 W CB 1.204 30.656 29.460 -0.013 0.000 1.190 140 W HN 0.599 nan 8.180 nan 0.000 0.374 141 E N 3.872 123.902 120.200 -0.283 0.000 2.674 141 E HA 0.050 4.400 4.350 -0.000 0.000 0.240 141 E C -0.017 176.403 176.600 -0.300 0.000 1.213 141 E CA -0.210 56.072 56.400 -0.196 0.000 1.357 141 E CB 0.838 30.466 29.700 -0.120 0.000 1.467 141 E HN 0.125 nan 8.360 nan 0.000 0.448 142 K N 1.967 122.148 120.400 -0.365 0.000 2.278 142 K HA 0.151 4.471 4.320 -0.000 0.000 0.289 142 K C -0.782 175.763 176.600 -0.093 0.000 1.080 142 K CA 0.360 56.480 56.287 -0.279 0.000 0.934 142 K CB 0.611 33.005 32.500 -0.176 0.000 1.093 142 K HN 0.125 nan 8.250 nan 0.000 0.459 143 T N 1.754 116.255 114.554 -0.087 0.000 3.047 143 T HA 0.424 4.774 4.350 -0.000 0.000 0.340 143 T C -0.183 174.499 174.700 -0.031 0.000 1.421 143 T CA -0.161 61.917 62.100 -0.036 0.000 1.090 143 T CB 1.402 70.256 68.868 -0.024 0.000 1.292 143 T HN 0.454 nan 8.240 nan 0.000 0.480 144 A N 3.991 126.804 122.820 -0.012 0.000 2.195 144 A HA 0.376 4.696 4.320 -0.000 0.000 0.210 144 A C 0.876 178.463 177.584 0.004 0.000 1.165 144 A CA 0.099 52.133 52.037 -0.006 0.000 0.806 144 A CB -0.106 18.894 19.000 0.000 0.000 0.847 144 A HN 0.695 nan 8.150 nan 0.000 0.482 145 I N 0.875 121.449 120.570 0.006 0.000 2.662 145 I HA 0.214 4.384 4.170 -0.000 0.000 0.285 145 I C 1.580 177.710 176.117 0.021 0.000 1.161 145 I CA 1.600 62.908 61.300 0.013 0.000 1.415 145 I CB -0.770 37.237 38.000 0.011 0.000 1.385 145 I HN 0.495 nan 8.210 nan 0.000 0.552 146 G N 4.728 113.546 108.800 0.031 0.000 2.162 146 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 146 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 146 G C 0.446 175.392 174.900 0.076 0.000 0.976 146 G CA 0.444 45.576 45.100 0.053 0.000 0.655 146 G HN 0.712 nan 8.290 nan 0.000 0.533 147 S N -0.150 115.578 115.700 0.047 0.000 2.449 147 S HA 0.821 5.291 4.470 -0.000 0.000 0.310 147 S C 0.231 174.848 174.600 0.029 0.000 1.096 147 S CA -0.539 57.682 58.200 0.036 0.000 1.095 147 S CB 0.816 64.021 63.200 0.008 0.000 1.007 147 S HN 0.515 nan 8.310 nan 0.000 0.474 148 R N 2.577 123.091 120.500 0.024 0.000 2.771 148 R HA 0.372 4.712 4.340 -0.000 0.000 0.274 148 R C -0.942 175.354 176.300 -0.006 0.000 0.987 148 R CA -0.914 55.197 56.100 0.020 0.000 0.908 148 R CB 1.770 32.100 30.300 0.051 0.000 1.213 148 R HN 0.628 nan 8.270 nan 0.000 0.468 149 E N 0.731 120.930 120.200 -0.002 0.000 2.366 149 E HA 0.018 4.368 4.350 -0.000 0.000 0.266 149 E C 1.096 177.688 176.600 -0.012 0.000 1.051 149 E CA -0.224 56.170 56.400 -0.010 0.000 0.884 149 E CB 1.371 31.070 29.700 -0.002 0.000 1.006 149 E HN 0.450 nan 8.360 nan 0.000 0.417 150 V N 1.255 121.156 119.914 -0.022 0.000 2.719 150 V HA 0.005 4.125 4.120 -0.000 0.000 0.252 150 V C 1.123 177.217 176.094 -0.002 0.000 1.065 150 V CA 0.576 62.864 62.300 -0.020 0.000 1.086 150 V CB -0.319 31.484 31.823 -0.034 0.000 0.700 150 V HN 0.544 nan 8.190 nan 0.000 0.467 151 R N 0.911 121.412 120.500 0.000 0.000 2.538 151 R HA 0.348 4.688 4.340 -0.000 0.000 0.282 151 R C 1.343 177.650 176.300 0.012 0.000 1.009 151 R CA 1.212 57.316 56.100 0.007 0.000 1.063 151 R CB 0.017 30.320 30.300 0.006 0.000 0.945 151 R HN 0.839 nan 8.270 nan 0.000 0.414 152 G N 3.026 111.836 108.800 0.015 0.000 2.241 152 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 152 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 152 G C -0.296 174.618 174.900 0.023 0.000 0.998 152 G CA 0.089 45.200 45.100 0.018 0.000 0.621 152 G HN 0.517 nan 8.290 nan 0.000 0.519 153 K N 1.110 121.525 120.400 0.025 0.000 2.098 153 K HA 0.594 4.914 4.320 -0.000 0.000 0.257 153 K C 0.027 176.650 176.600 0.038 0.000 0.999 153 K CA -0.135 56.173 56.287 0.035 0.000 0.924 153 K CB 0.823 33.346 32.500 0.039 0.000 1.028 153 K HN 0.121 nan 8.250 nan 0.000 0.466 154 T N 2.261 116.841 114.554 0.045 0.000 2.744 154 T HA 0.253 4.603 4.350 -0.000 0.000 0.291 154 T C -0.290 174.446 174.700 0.060 0.000 0.957 154 T CA -0.598 61.531 62.100 0.047 0.000 1.002 154 T CB 0.391 69.283 68.868 0.039 0.000 0.919 154 T HN 0.240 nan 8.240 nan 0.000 0.468 155 L N 4.096 125.358 121.223 0.065 0.000 2.276 155 L HA 0.704 5.044 4.340 -0.000 0.000 0.286 155 L C 0.374 177.301 176.870 0.094 0.000 1.061 155 L CA -0.088 54.800 54.840 0.081 0.000 0.807 155 L CB 0.565 42.674 42.059 0.083 0.000 1.177 155 L HN 0.669 nan 8.230 nan 0.000 0.429 156 G N 6.572 115.432 108.800 0.100 0.000 2.335 156 G HA2 0.557 4.517 3.960 -0.000 0.000 0.314 156 G HA3 0.557 4.517 3.960 -0.000 0.000 0.314 156 G C -0.687 174.307 174.900 0.156 0.000 1.129 156 G CA -0.471 44.697 45.100 0.113 0.000 0.912 156 G HN 0.634 nan 8.290 nan 0.000 0.443 157 I N 2.539 123.235 120.570 0.210 0.000 2.339 157 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 157 I C -0.381 175.919 176.117 0.305 0.000 0.994 157 I CA -0.843 60.629 61.300 0.287 0.000 1.191 157 I CB 2.168 40.368 38.000 0.334 0.000 1.343 157 I HN 0.041 nan 8.210 nan 0.000 0.458 158 V N 5.650 125.722 119.914 0.264 0.000 2.311 158 V HA 0.678 4.798 4.120 -0.000 0.000 0.275 158 V C 0.441 176.675 176.094 0.233 0.000 1.022 158 V CA -0.446 62.003 62.300 0.249 0.000 0.830 158 V CB 0.680 32.609 31.823 0.176 0.000 1.012 158 V HN 1.062 nan 8.190 nan 0.000 0.452 159 G N 4.120 113.064 108.800 0.241 0.000 3.251 159 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.680 159 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.680 159 G C -0.975 174.052 174.900 0.213 0.000 1.129 159 G CA -0.673 44.541 45.100 0.189 0.000 0.994 159 G HN 0.867 nan 8.290 nan 0.000 0.450 160 Y N 3.354 123.636 120.300 -0.030 0.000 2.696 160 Y HA 0.535 5.085 4.550 -0.000 0.000 0.378 160 Y C 1.130 176.897 175.900 -0.222 0.000 1.012 160 Y CA 0.094 58.072 58.100 -0.204 0.000 1.396 160 Y CB 0.034 38.158 38.460 -0.561 0.000 1.415 160 Y HN 0.742 nan 8.280 nan 0.000 0.569 161 G N 0.818 109.480 108.800 -0.231 0.000 3.022 161 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.157 161 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.157 161 G C 0.887 175.574 174.900 -0.354 0.000 1.468 161 G CA -0.256 44.702 45.100 -0.237 0.000 1.058 161 G HN 0.375 nan 8.290 nan 0.000 0.581 162 N N -0.571 118.005 118.700 -0.206 0.000 2.058 162 N HA -0.087 4.653 4.740 -0.000 0.000 0.191 162 N C 2.413 177.785 175.510 -0.230 0.000 1.037 162 N CA 1.231 54.156 53.050 -0.209 0.000 0.848 162 N CB -0.127 38.324 38.487 -0.060 0.000 1.021 162 N HN 0.379 nan 8.380 nan 0.000 0.422 163 I N 0.583 121.053 120.570 -0.168 0.000 2.202 163 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 163 I C 2.564 178.450 176.117 -0.385 0.000 1.091 163 I CA 0.999 62.170 61.300 -0.216 0.000 1.368 163 I CB -0.696 37.234 38.000 -0.117 0.000 1.058 163 I HN 0.172 nan 8.210 nan 0.000 0.410 164 G N 0.909 109.484 108.800 -0.376 0.000 2.476 164 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 164 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 164 G C 1.818 176.482 174.900 -0.393 0.000 1.164 164 G CA 1.340 46.230 45.100 -0.351 0.000 0.768 164 G HN 0.512 nan 8.290 nan 0.000 0.560 165 S N -0.277 114.993 115.700 -0.718 0.000 2.406 165 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 165 S C 2.178 176.579 174.600 -0.331 0.000 1.020 165 S CA 1.357 59.106 58.200 -0.750 0.000 0.965 165 S CB -0.311 62.214 63.200 -1.126 0.000 0.798 165 S HN 0.514 nan 8.310 nan 0.000 0.488 166 Q N 0.647 120.273 119.800 -0.290 0.000 2.084 166 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 166 Q C 2.385 178.301 176.000 -0.140 0.000 0.978 166 Q CA 1.636 57.329 55.803 -0.182 0.000 0.844 166 Q CB -0.532 28.111 28.738 -0.159 0.000 0.898 166 Q HN 0.500 nan 8.270 nan 0.000 0.426 167 V N 0.531 120.334 119.914 -0.184 0.000 2.282 167 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 167 V C 2.279 178.348 176.094 -0.041 0.000 1.057 167 V CA 2.120 64.341 62.300 -0.133 0.000 1.032 167 V CB -1.254 30.420 31.823 -0.248 0.000 0.645 167 V HN 0.558 nan 8.190 nan 0.000 0.447 168 G N -0.140 108.658 108.800 -0.003 0.000 2.446 168 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 168 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 168 G C 1.429 176.357 174.900 0.048 0.000 1.168 168 G CA 1.162 46.312 45.100 0.083 0.000 0.771 168 G HN 0.526 nan 8.290 nan 0.000 0.551 169 N N 0.599 119.302 118.700 0.005 0.000 2.025 169 N HA -0.070 4.670 4.740 -0.000 0.000 0.194 169 N C 2.313 177.822 175.510 -0.000 0.000 1.044 169 N CA 0.981 54.030 53.050 -0.002 0.000 0.851 169 N CB -0.610 37.856 38.487 -0.036 0.000 1.036 169 N HN 0.306 nan 8.380 nan 0.000 0.422 170 L N 0.320 121.535 121.223 -0.014 0.000 2.083 170 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 170 L C 2.335 179.206 176.870 0.002 0.000 1.083 170 L CA 1.223 56.057 54.840 -0.010 0.000 0.752 170 L CB -0.575 41.473 42.059 -0.019 0.000 0.899 170 L HN 0.152 nan 8.230 nan 0.000 0.433 171 A N -0.130 122.696 122.820 0.011 0.000 1.898 171 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 171 A C 2.171 179.769 177.584 0.024 0.000 1.181 171 A CA 1.386 53.435 52.037 0.021 0.000 0.620 171 A CB -0.378 18.643 19.000 0.036 0.000 0.819 171 A HN 0.422 nan 8.150 nan 0.000 0.442 172 E N 0.045 120.263 120.200 0.031 0.000 2.085 172 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 172 E C 2.219 178.832 176.600 0.021 0.000 0.994 172 E CA 1.391 57.810 56.400 0.032 0.000 0.801 172 E CB -0.208 29.517 29.700 0.041 0.000 0.743 172 E HN 0.568 nan 8.360 nan 0.000 0.453 173 S N 0.743 116.452 115.700 0.015 0.000 2.419 173 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 173 S C 1.518 176.123 174.600 0.008 0.000 1.019 173 S CA 0.553 58.759 58.200 0.010 0.000 0.982 173 S CB 0.038 63.240 63.200 0.004 0.000 0.789 173 S HN 0.173 nan 8.310 nan 0.000 0.490 174 L N 0.716 121.943 121.223 0.008 0.000 2.612 174 L HA 0.175 4.515 4.340 -0.000 0.000 0.230 174 L C 1.727 178.602 176.870 0.007 0.000 1.140 174 L CA 0.956 55.799 54.840 0.005 0.000 0.896 174 L CB -1.344 40.716 42.059 0.000 0.000 1.065 174 L HN 0.504 nan 8.230 nan 0.000 0.447 175 G N -0.083 108.724 108.800 0.012 0.000 2.148 175 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.254 175 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.254 175 G C 0.534 175.444 174.900 0.018 0.000 0.981 175 G CA 0.223 45.332 45.100 0.014 0.000 0.670 175 G HN 0.340 nan 8.290 nan 0.000 0.528 176 M N 1.121 120.734 119.600 0.021 0.000 2.243 176 M HA 0.311 4.791 4.480 -0.000 0.000 0.341 176 M C 0.617 176.938 176.300 0.034 0.000 1.130 176 M CA 0.367 55.683 55.300 0.027 0.000 1.162 176 M CB 0.562 33.180 32.600 0.030 0.000 1.497 176 M HN 0.076 nan 8.290 nan 0.000 0.456 177 T N 2.482 117.057 114.554 0.035 0.000 2.794 177 T HA 0.384 4.734 4.350 -0.000 0.000 0.296 177 T C -0.265 174.464 174.700 0.049 0.000 0.949 177 T CA -0.497 61.626 62.100 0.038 0.000 1.101 177 T CB 0.494 69.380 68.868 0.031 0.000 0.905 177 T HN 0.385 nan 8.240 nan 0.000 0.516 178 V N 5.728 125.678 119.914 0.060 0.000 2.448 178 V HA 0.572 4.692 4.120 -0.000 0.000 0.295 178 V C 0.036 176.176 176.094 0.077 0.000 1.025 178 V CA -0.921 61.427 62.300 0.080 0.000 0.859 178 V CB 1.512 33.396 31.823 0.101 0.000 0.988 178 V HN 0.704 nan 8.190 nan 0.000 0.431 179 R N 3.268 123.813 120.500 0.076 0.000 2.854 179 R HA 0.646 4.986 4.340 -0.000 0.000 0.271 179 R C -1.355 175.007 176.300 0.103 0.000 0.994 179 R CA -0.695 55.429 56.100 0.040 0.000 0.945 179 R CB 2.559 32.855 30.300 -0.006 0.000 1.194 179 R HN 0.808 nan 8.270 nan 0.000 0.476 180 Y N -1.141 119.120 120.300 -0.066 0.000 2.524 180 Y HA 0.604 5.154 4.550 -0.000 0.000 0.347 180 Y C -1.685 174.253 175.900 0.063 0.000 1.005 180 Y CA -1.467 56.608 58.100 -0.041 0.000 1.025 180 Y CB 1.452 39.740 38.460 -0.286 0.000 1.275 180 Y HN 0.552 nan 8.280 nan 0.000 0.460 181 Y N 3.350 123.717 120.300 0.112 0.000 2.341 181 Y HA 0.611 5.161 4.550 -0.000 0.000 0.338 181 Y C -1.545 174.503 175.900 0.246 0.000 0.965 181 Y CA -0.986 57.152 58.100 0.063 0.000 1.108 181 Y CB 1.360 39.836 38.460 0.026 0.000 1.180 181 Y HN 0.904 nan 8.280 nan 0.000 0.458 182 D N 3.478 123.542 120.400 -0.559 0.000 2.970 182 D HA 0.087 4.727 4.640 -0.000 0.000 0.230 182 D C 0.526 176.500 176.300 -0.543 0.000 1.276 182 D CA 0.047 53.843 54.000 -0.341 0.000 0.910 182 D CB 2.184 43.056 40.800 0.120 0.000 1.590 182 D HN 0.726 nan 8.370 nan 0.000 0.551 183 T N -0.431 113.875 114.554 -0.414 0.000 2.929 183 T HA -0.117 4.233 4.350 -0.000 0.000 0.271 183 T C 1.215 175.869 174.700 -0.076 0.000 1.085 183 T CA 1.310 63.284 62.100 -0.209 0.000 1.125 183 T CB -0.109 68.743 68.868 -0.027 0.000 0.874 183 T HN 0.253 nan 8.240 nan 0.000 0.494 184 S N -0.322 115.356 115.700 -0.036 0.000 2.711 184 S HA 0.433 4.903 4.470 -0.000 0.000 0.247 184 S C -0.737 173.900 174.600 0.061 0.000 1.079 184 S CA -0.808 57.403 58.200 0.018 0.000 1.050 184 S CB 0.177 63.392 63.200 0.026 0.000 0.885 184 S HN 0.354 nan 8.310 nan 0.000 0.498 185 D N 0.351 120.806 120.400 0.091 0.000 2.937 185 D HA 0.383 5.023 4.640 -0.000 0.000 0.215 185 D C -0.430 176.011 176.300 0.235 0.000 1.274 185 D CA -0.391 53.728 54.000 0.199 0.000 0.869 185 D CB 1.580 42.550 40.800 0.284 0.000 1.675 185 D HN -0.080 nan 8.370 nan 0.000 0.538 186 K N 2.358 122.861 120.400 0.172 0.000 2.520 186 K HA 0.269 4.589 4.320 -0.000 0.000 0.206 186 K C 0.213 176.847 176.600 0.057 0.000 1.122 186 K CA -0.193 56.138 56.287 0.073 0.000 1.045 186 K CB 0.774 33.283 32.500 0.015 0.000 0.932 186 K HN 0.425 nan 8.250 nan 0.000 0.571 187 L N 1.858 123.140 121.223 0.097 0.000 2.439 187 L HA 0.178 4.518 4.340 -0.000 0.000 0.269 187 L C 0.754 177.510 176.870 -0.190 0.000 1.179 187 L CA -0.021 54.742 54.840 -0.127 0.000 0.828 187 L CB 0.489 42.358 42.059 -0.316 0.000 1.106 187 L HN 0.076 nan 8.230 nan 0.000 0.467 188 Q N 1.755 121.401 119.800 -0.257 0.000 2.261 188 Q HA 0.230 4.570 4.340 -0.000 0.000 0.252 188 Q C -1.755 174.025 176.000 -0.367 0.000 0.915 188 Q CA -0.429 55.278 55.803 -0.160 0.000 0.915 188 Q CB 0.877 29.565 28.738 -0.084 0.000 1.204 188 Q HN 0.432 nan 8.270 nan 0.000 0.421 189 Y N 3.539 123.897 120.300 0.097 0.000 2.686 189 Y HA 0.383 4.933 4.550 0.000 0.000 0.331 189 Y C 0.967 176.908 175.900 0.068 0.000 0.996 189 Y CA 0.235 58.388 58.100 0.087 0.000 1.293 189 Y CB 1.259 39.798 38.460 0.131 0.000 1.092 189 Y HN 1.047 nan 8.280 nan 0.000 0.524 190 G N 2.405 111.285 108.800 0.133 0.000 2.602 190 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.310 190 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.310 190 G C 1.038 175.983 174.900 0.076 0.000 1.183 190 G CA 0.768 45.923 45.100 0.092 0.000 0.979 190 G HN 0.549 nan 8.290 nan 0.000 0.545 191 N N 0.679 119.427 118.700 0.081 0.000 2.336 191 N HA 0.179 4.919 4.740 -0.000 0.000 0.189 191 N C 0.503 176.060 175.510 0.079 0.000 1.113 191 N CA 0.683 53.771 53.050 0.064 0.000 0.858 191 N CB 0.666 39.184 38.487 0.051 0.000 0.970 191 N HN 0.369 nan 8.380 nan 0.000 0.471 192 V N 2.075 122.064 119.914 0.125 0.000 2.408 192 V HA 0.162 4.282 4.120 -0.000 0.000 0.267 192 V C 0.364 176.548 176.094 0.151 0.000 1.047 192 V CA -0.266 62.122 62.300 0.146 0.000 0.937 192 V CB 0.787 32.726 31.823 0.193 0.000 0.999 192 V HN -0.040 nan 8.190 nan 0.000 0.472 193 K N 6.887 127.326 120.400 0.065 0.000 2.203 193 K HA 0.531 4.851 4.320 -0.000 0.000 0.251 193 K C -2.674 173.769 176.600 -0.262 0.000 0.944 193 K CA -1.884 54.384 56.287 -0.032 0.000 0.829 193 K CB 2.264 34.736 32.500 -0.047 0.000 1.125 193 K HN 0.354 nan 8.250 nan 0.000 0.430 194 P HA 0.082 nan 4.420 nan 0.000 0.279 194 P C -1.016 176.047 177.300 -0.396 0.000 1.239 194 P CA -0.321 62.241 63.100 -0.897 0.000 0.789 194 P CB 1.102 32.406 31.700 -0.661 0.000 0.933 195 A N 2.867 125.507 122.820 -0.299 0.000 2.304 195 A HA 0.484 4.804 4.320 -0.000 0.000 0.271 195 A C 1.592 179.173 177.584 -0.005 0.000 1.091 195 A CA 0.090 52.071 52.037 -0.094 0.000 0.812 195 A CB -0.046 18.935 19.000 -0.031 0.000 1.056 195 A HN 0.550 nan 8.150 nan 0.000 0.489 196 A N 0.782 123.598 122.820 -0.006 0.000 2.066 196 A HA 0.353 4.673 4.320 -0.000 0.000 0.218 196 A C 1.143 178.768 177.584 0.067 0.000 1.157 196 A CA 1.584 53.638 52.037 0.029 0.000 0.670 196 A CB -0.561 18.435 19.000 -0.007 0.000 0.804 196 A HN 1.907 nan 8.150 nan 0.000 0.453 197 S N -3.152 112.498 115.700 -0.083 0.000 2.588 197 S HA 0.458 4.928 4.470 -0.000 0.000 0.269 197 S C 0.226 174.329 174.600 -0.828 0.000 1.157 197 S CA -0.127 57.800 58.200 -0.455 0.000 0.824 197 S CB 0.601 63.647 63.200 -0.256 0.000 1.126 197 S HN 0.463 nan 8.310 nan 0.000 0.464 198 L N 1.241 121.690 121.223 -1.290 0.000 2.012 198 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 198 L C 1.727 178.412 176.870 -0.308 0.000 1.073 198 L CA 2.326 56.730 54.840 -0.727 0.000 0.748 198 L CB -1.121 40.645 42.059 -0.488 0.000 0.891 198 L HN 0.830 nan 8.230 nan 0.000 0.431 199 D N -0.519 119.731 120.400 -0.250 0.000 2.117 199 D HA -0.236 4.404 4.640 -0.000 0.000 0.197 199 D C 2.058 178.294 176.300 -0.105 0.000 0.987 199 D CA 1.481 55.400 54.000 -0.135 0.000 0.829 199 D CB -0.094 40.642 40.800 -0.106 0.000 0.961 199 D HN 0.598 nan 8.370 nan 0.000 0.460 200 E N 0.183 120.310 120.200 -0.122 0.000 2.077 200 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 200 E C 2.207 178.772 176.600 -0.058 0.000 0.989 200 E CA 0.517 56.871 56.400 -0.078 0.000 0.800 200 E CB -0.123 29.532 29.700 -0.074 0.000 0.746 200 E HN 0.119 nan 8.360 nan 0.000 0.452 201 L N 0.823 122.005 121.223 -0.069 0.000 2.017 201 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 201 L C 2.340 179.207 176.870 -0.006 0.000 1.073 201 L CA 1.441 56.268 54.840 -0.020 0.000 0.745 201 L CB -0.275 41.794 42.059 0.016 0.000 0.894 201 L HN 0.218 nan 8.230 nan 0.000 0.432 202 L N -0.732 120.478 121.223 -0.022 0.000 2.042 202 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 202 L C 2.515 179.386 176.870 0.001 0.000 1.076 202 L CA 1.611 56.449 54.840 -0.005 0.000 0.749 202 L CB -0.568 41.482 42.059 -0.015 0.000 0.893 202 L HN 0.241 nan 8.230 nan 0.000 0.432 203 K N -0.718 119.676 120.400 -0.010 0.000 2.217 203 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 203 K C 1.629 178.229 176.600 0.001 0.000 1.051 203 K CA 1.609 57.895 56.287 -0.002 0.000 0.952 203 K CB -0.036 32.457 32.500 -0.012 0.000 0.736 203 K HN 0.424 nan 8.250 nan 0.000 0.453 204 T N -2.672 111.882 114.554 -0.000 0.000 3.085 204 T HA 0.216 4.566 4.350 -0.000 0.000 0.264 204 T C 0.353 175.062 174.700 0.015 0.000 1.019 204 T CA -0.627 61.475 62.100 0.004 0.000 0.910 204 T CB 0.453 69.319 68.868 -0.003 0.000 1.059 204 T HN -0.208 nan 8.240 nan 0.000 0.542 205 S N 1.703 117.417 115.700 0.023 0.000 2.565 205 S HA 0.379 4.849 4.470 -0.000 0.000 0.290 205 S C 0.279 174.907 174.600 0.047 0.000 1.150 205 S CA -0.809 57.416 58.200 0.040 0.000 1.058 205 S CB 1.601 64.832 63.200 0.052 0.000 1.032 205 S HN 0.221 nan 8.310 nan 0.000 0.510 206 D N 0.656 121.099 120.400 0.071 0.000 2.213 206 D HA 0.069 4.709 4.640 -0.000 0.000 0.205 206 D C 0.113 176.525 176.300 0.186 0.000 0.961 206 D CA 1.036 55.102 54.000 0.110 0.000 0.853 206 D CB 0.327 41.199 40.800 0.120 0.000 0.967 206 D HN 0.210 nan 8.370 nan 0.000 0.496 207 V N 1.249 121.254 119.914 0.153 0.000 2.686 207 V HA 0.303 4.423 4.120 -0.000 0.000 0.306 207 V C -0.281 175.880 176.094 0.113 0.000 1.065 207 V CA -0.835 61.567 62.300 0.169 0.000 0.894 207 V CB 2.916 34.813 31.823 0.123 0.000 1.004 207 V HN -0.280 nan 8.190 nan 0.000 0.424 208 V N 3.025 122.999 119.914 0.101 0.000 2.448 208 V HA 0.627 4.747 4.120 -0.000 0.000 0.295 208 V C 0.009 176.140 176.094 0.061 0.000 1.025 208 V CA -0.231 62.116 62.300 0.079 0.000 0.859 208 V CB 1.933 33.790 31.823 0.056 0.000 0.988 208 V HN 0.875 nan 8.190 nan 0.000 0.431 209 S N 5.513 121.255 115.700 0.071 0.000 2.519 209 S HA 0.699 5.169 4.470 -0.000 0.000 0.309 209 S C -0.821 173.707 174.600 -0.119 0.000 1.100 209 S CA -0.620 57.581 58.200 0.001 0.000 1.059 209 S CB 0.768 64.064 63.200 0.160 0.000 1.008 209 S HN 0.574 nan 8.310 nan 0.000 0.478 210 L N 5.747 126.771 121.223 -0.332 0.000 2.276 210 L HA 0.502 4.842 4.340 -0.000 0.000 0.286 210 L C -0.010 176.465 176.870 -0.659 0.000 1.061 210 L CA -0.470 54.188 54.840 -0.303 0.000 0.807 210 L CB 0.664 42.612 42.059 -0.186 0.000 1.177 210 L HN 0.731 nan 8.230 nan 0.000 0.429 211 H N 2.972 122.064 119.070 0.037 0.000 2.716 211 H HA 0.181 4.737 4.556 0.000 0.000 0.230 211 H C -0.610 174.733 175.328 0.026 0.000 1.401 211 H CA -0.234 55.827 56.048 0.021 0.000 1.168 211 H CB 0.837 30.612 29.762 0.022 0.000 1.935 211 H HN 0.237 nan 8.280 nan 0.000 0.538 212 V N 2.946 122.898 119.914 0.064 0.000 2.479 212 V HA 0.081 4.201 4.120 -0.000 0.000 0.281 212 V C -1.688 174.435 176.094 0.047 0.000 1.031 212 V CA -1.198 61.138 62.300 0.059 0.000 1.038 212 V CB 0.402 32.247 31.823 0.037 0.000 0.981 212 V HN 0.243 nan 8.190 nan 0.000 0.478 213 P HA 0.200 nan 4.420 nan 0.000 0.266 213 P C 0.417 177.729 177.300 0.019 0.000 1.193 213 P CA 0.460 63.581 63.100 0.035 0.000 0.770 213 P CB 0.339 32.062 31.700 0.037 0.000 0.836 221 L N 2.085 123.312 121.223 0.007 0.000 2.095 221 L HA 0.148 4.488 4.340 -0.000 0.000 0.204 221 L C 0.507 177.381 176.870 0.006 0.000 1.080 221 L CA 1.551 56.399 54.840 0.014 0.000 0.759 221 L CB 0.335 42.408 42.059 0.022 0.000 0.914 221 L HN 0.568 nan 8.230 nan 0.000 0.439 222 I N 1.512 122.082 120.570 -0.001 0.000 2.310 222 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 222 I C 0.323 176.439 176.117 -0.003 0.000 1.073 222 I CA -0.110 61.188 61.300 -0.003 0.000 1.216 222 I CB -0.432 37.563 38.000 -0.007 0.000 1.415 222 I HN 0.246 nan 8.210 nan 0.000 0.480 223 T N 0.664 115.216 114.554 -0.004 0.000 2.849 223 T HA 0.271 4.621 4.350 -0.000 0.000 0.276 223 T C 1.143 175.840 174.700 -0.005 0.000 0.971 223 T CA -0.563 61.535 62.100 -0.004 0.000 0.949 223 T CB 1.829 70.693 68.868 -0.006 0.000 1.093 223 T HN 0.571 nan 8.240 nan 0.000 0.545 224 E N 0.230 120.426 120.200 -0.007 0.000 2.130 224 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 224 E C 2.293 178.880 176.600 -0.022 0.000 0.998 224 E CA 1.370 57.763 56.400 -0.012 0.000 0.806 224 E CB -0.567 29.123 29.700 -0.016 0.000 0.738 224 E HN 0.756 nan 8.360 nan 0.000 0.459 225 A N 1.262 124.069 122.820 -0.022 0.000 1.883 225 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 225 A C 2.015 179.583 177.584 -0.026 0.000 1.186 225 A CA 1.663 53.683 52.037 -0.029 0.000 0.624 225 A CB -0.356 18.629 19.000 -0.025 0.000 0.822 225 A HN 0.070 nan 8.150 nan 0.000 0.444 226 K N 0.022 120.412 120.400 -0.017 0.000 2.026 226 K HA -0.052 4.268 4.320 -0.000 0.000 0.208 226 K C 1.896 178.500 176.600 0.006 0.000 1.048 226 K CA 1.256 57.536 56.287 -0.011 0.000 0.929 226 K CB -0.933 31.561 32.500 -0.010 0.000 0.713 226 K HN 0.566 nan 8.250 nan 0.000 0.439 227 L N 0.575 121.806 121.223 0.014 0.000 2.079 227 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 227 L C 2.530 179.451 176.870 0.085 0.000 1.081 227 L CA 1.317 56.186 54.840 0.049 0.000 0.752 227 L CB -0.349 41.737 42.059 0.045 0.000 0.896 227 L HN 0.152 nan 8.230 nan 0.000 0.433 228 R N -0.089 120.400 120.500 -0.018 0.000 2.236 228 R HA -0.074 4.266 4.340 -0.000 0.000 0.208 228 R C 2.108 178.370 176.300 -0.064 0.000 1.036 228 R CA 0.609 56.611 56.100 -0.163 0.000 1.001 228 R CB -0.017 30.169 30.300 -0.191 0.000 0.896 228 R HN 0.373 nan 8.270 nan 0.000 0.464 229 K N 0.028 120.431 120.400 0.006 0.000 2.228 229 K HA 0.038 4.358 4.320 -0.000 0.000 0.202 229 K C 0.779 177.421 176.600 0.070 0.000 1.051 229 K CA 0.496 56.795 56.287 0.020 0.000 0.960 229 K CB 0.101 32.598 32.500 -0.005 0.000 0.743 229 K HN 0.089 nan 8.250 nan 0.000 0.458 230 M N 1.642 121.312 119.600 0.117 0.000 2.250 230 M HA 0.003 4.483 4.480 -0.000 0.000 0.325 230 M C 0.025 176.380 176.300 0.092 0.000 1.084 230 M CA 0.418 55.769 55.300 0.086 0.000 1.161 230 M CB 0.323 32.952 32.600 0.048 0.000 1.481 230 M HN -0.117 nan 8.290 nan 0.000 0.449 231 K N 1.918 122.310 120.400 -0.014 0.000 2.448 231 K HA 0.021 4.341 4.320 -0.000 0.000 0.278 231 K C -0.032 176.421 176.600 -0.245 0.000 1.009 231 K CA 0.159 56.412 56.287 -0.056 0.000 0.995 231 K CB 0.344 32.814 32.500 -0.049 0.000 0.917 231 K HN 0.411 nan 8.250 nan 0.000 0.481 232 K N 1.310 121.590 120.400 -0.200 0.000 2.484 232 K HA -0.077 4.243 4.320 -0.000 0.000 0.280 232 K C 0.674 177.098 176.600 -0.293 0.000 1.013 232 K CA 1.117 57.194 56.287 -0.351 0.000 1.029 232 K CB 0.079 32.534 32.500 -0.075 0.000 0.902 232 K HN 0.832 nan 8.250 nan 0.000 0.481 233 G N 1.863 110.430 108.800 -0.389 0.000 2.175 233 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 233 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 233 G C 0.141 174.698 174.900 -0.572 0.000 0.982 233 G CA 0.122 44.998 45.100 -0.373 0.000 0.641 233 G HN 0.913 nan 8.290 nan 0.000 0.527 234 A N -0.653 121.861 122.820 -0.511 0.000 2.249 234 A HA 0.880 5.200 4.320 -0.000 0.000 0.281 234 A C -0.304 176.878 177.584 -0.669 0.000 1.127 234 A CA -0.051 51.739 52.037 -0.411 0.000 0.833 234 A CB 0.547 19.451 19.000 -0.161 0.000 1.140 234 A HN 0.788 nan 8.150 nan 0.000 0.502 235 F N -1.422 118.504 119.950 -0.039 0.000 2.565 235 F HA 0.569 5.096 4.527 -0.001 0.000 0.313 235 F C -0.429 175.359 175.800 -0.020 0.000 1.091 235 F CA -0.587 57.397 58.000 -0.026 0.000 0.915 235 F CB 2.084 41.074 39.000 -0.016 0.000 1.208 235 F HN 0.419 nan 8.300 nan 0.000 0.453 236 L N 4.124 125.435 121.223 0.147 0.000 2.341 236 L HA 0.724 5.064 4.340 -0.000 0.000 0.278 236 L C -1.229 175.670 176.870 0.048 0.000 1.005 236 L CA -0.406 54.477 54.840 0.072 0.000 0.818 236 L CB 1.298 43.372 42.059 0.026 0.000 1.259 236 L HN 0.507 nan 8.230 nan 0.000 0.418 237 I N 4.293 124.868 120.570 0.009 0.000 2.436 237 I HA 0.409 4.579 4.170 -0.000 0.000 0.289 237 I C -0.781 175.269 176.117 -0.112 0.000 1.010 237 I CA -0.580 60.696 61.300 -0.040 0.000 1.098 237 I CB 1.843 39.831 38.000 -0.020 0.000 1.266 237 I HN 0.583 nan 8.210 nan 0.000 0.434 238 N N 5.080 123.691 118.700 -0.148 0.000 2.623 238 N HA 0.313 5.053 4.740 -0.000 0.000 0.256 238 N C -0.643 174.727 175.510 -0.233 0.000 1.045 238 N CA -0.369 52.557 53.050 -0.207 0.000 0.863 238 N CB 0.619 38.984 38.487 -0.202 0.000 1.182 238 N HN 0.392 nan 8.380 nan 0.000 0.523 239 N N 1.710 120.276 118.700 -0.223 0.000 2.282 239 N HA 0.294 5.034 4.740 -0.000 0.000 0.240 239 N C 0.137 175.556 175.510 -0.152 0.000 1.182 239 N CA 0.015 52.964 53.050 -0.169 0.000 0.874 239 N CB 1.151 39.596 38.487 -0.070 0.000 1.126 239 N HN 0.560 nan 8.380 nan 0.000 0.516 240 A N 0.504 123.212 122.820 -0.187 0.000 2.284 240 A HA 0.390 4.710 4.320 -0.000 0.000 0.219 240 A C 0.372 177.878 177.584 -0.131 0.000 2.353 240 A CA 0.126 52.089 52.037 -0.123 0.000 1.164 240 A CB 0.510 19.442 19.000 -0.114 0.000 1.293 240 A HN 0.043 nan 8.150 nan 0.000 0.586 241 R N -0.112 120.315 120.500 -0.121 0.000 2.387 241 R HA 0.429 4.769 4.340 -0.000 0.000 0.314 241 R C 0.922 177.150 176.300 -0.118 0.000 0.958 241 R CA 0.158 56.201 56.100 -0.095 0.000 0.846 241 R CB 1.325 31.597 30.300 -0.047 0.000 1.147 241 R HN 0.492 nan 8.270 nan 0.000 0.447 242 G N 0.781 109.516 108.800 -0.107 0.000 2.470 242 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 242 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 242 G C 1.029 175.903 174.900 -0.043 0.000 1.121 242 G CA 0.818 45.859 45.100 -0.098 0.000 0.766 242 G HN 0.614 nan 8.290 nan 0.000 0.553 243 S N -0.470 115.216 115.700 -0.023 0.000 2.557 243 S HA 0.149 4.619 4.470 -0.000 0.000 0.223 243 S C 1.002 175.594 174.600 -0.014 0.000 0.969 243 S CA 0.126 58.324 58.200 -0.004 0.000 0.927 243 S CB 0.408 63.615 63.200 0.011 0.000 0.806 243 S HN 0.089 nan 8.310 nan 0.000 0.489 244 D N 1.649 122.027 120.400 -0.036 0.000 2.317 244 D HA 0.140 4.780 4.640 -0.000 0.000 0.211 244 D C 0.131 176.413 176.300 -0.030 0.000 0.966 244 D CA 0.524 54.506 54.000 -0.031 0.000 0.876 244 D CB 0.405 41.179 40.800 -0.044 0.000 0.927 244 D HN 0.318 nan 8.370 nan 0.000 0.519 245 V N 0.895 120.786 119.914 -0.038 0.000 2.656 245 V HA 0.151 4.271 4.120 -0.000 0.000 0.307 245 V C -0.282 175.807 176.094 -0.008 0.000 1.051 245 V CA -1.191 61.093 62.300 -0.028 0.000 0.893 245 V CB 2.375 34.170 31.823 -0.047 0.000 0.999 245 V HN -0.161 nan 8.190 nan 0.000 0.426 246 D N 3.544 123.944 120.400 0.001 0.000 2.402 246 D HA 0.203 4.843 4.640 -0.000 0.000 0.235 246 D C 0.937 177.248 176.300 0.018 0.000 1.226 246 D CA 0.113 54.120 54.000 0.011 0.000 0.918 246 D CB 0.933 41.737 40.800 0.008 0.000 1.043 246 D HN 0.498 nan 8.370 nan 0.000 0.506 247 L N 2.809 124.052 121.223 0.033 0.000 2.217 247 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 247 L C 1.827 178.724 176.870 0.045 0.000 1.107 247 L CA 0.698 55.568 54.840 0.050 0.000 0.783 247 L CB -0.068 42.051 42.059 0.100 0.000 0.919 247 L HN 0.303 nan 8.230 nan 0.000 0.442 248 E N 0.870 121.090 120.200 0.033 0.000 2.051 248 E HA -0.181 4.168 4.350 -0.000 0.000 0.192 248 E C 2.310 178.921 176.600 0.018 0.000 0.991 248 E CA 1.398 57.812 56.400 0.022 0.000 0.799 248 E CB -0.354 29.356 29.700 0.016 0.000 0.748 248 E HN 0.428 nan 8.360 nan 0.000 0.449 249 A N 0.830 123.659 122.820 0.015 0.000 1.930 249 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 249 A C 2.173 179.768 177.584 0.018 0.000 1.175 249 A CA 1.084 53.128 52.037 0.011 0.000 0.627 249 A CB -0.620 18.384 19.000 0.006 0.000 0.815 249 A HN 0.248 nan 8.150 nan 0.000 0.443 250 L N -0.049 121.188 121.223 0.023 0.000 2.012 250 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 250 L C 2.675 179.564 176.870 0.033 0.000 1.073 250 L CA 2.248 57.105 54.840 0.029 0.000 0.748 250 L CB -0.768 41.308 42.059 0.028 0.000 0.891 250 L HN 0.345 nan 8.230 nan 0.000 0.431 251 A N -0.553 122.287 122.820 0.034 0.000 1.908 251 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 251 A C 2.477 180.076 177.584 0.026 0.000 1.181 251 A CA 2.177 54.234 52.037 0.033 0.000 0.627 251 A CB -0.718 18.300 19.000 0.029 0.000 0.818 251 A HN 0.532 nan 8.150 nan 0.000 0.445 252 K N -0.029 120.383 120.400 0.021 0.000 2.032 252 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 252 K C 1.919 178.533 176.600 0.023 0.000 1.048 252 K CA 2.089 58.385 56.287 0.016 0.000 0.927 252 K CB -0.381 32.123 32.500 0.007 0.000 0.712 252 K HN 0.474 nan 8.250 nan 0.000 0.441 253 V N -0.831 119.102 119.914 0.032 0.000 2.667 253 V HA -0.116 4.004 4.120 -0.000 0.000 0.252 253 V C 2.121 178.250 176.094 0.058 0.000 1.065 253 V CA 1.065 63.401 62.300 0.059 0.000 1.083 253 V CB -0.543 31.338 31.823 0.097 0.000 0.692 253 V HN 0.187 nan 8.190 nan 0.000 0.468 254 L N -0.054 121.190 121.223 0.034 0.000 2.027 254 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 254 L C 3.061 179.944 176.870 0.022 0.000 1.074 254 L CA 2.039 56.891 54.840 0.020 0.000 0.745 254 L CB -0.643 41.433 42.059 0.028 0.000 0.898 254 L HN 0.325 nan 8.230 nan 0.000 0.433 255 Q N -0.244 119.572 119.800 0.026 0.000 2.167 255 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 255 Q C 1.930 177.942 176.000 0.021 0.000 0.970 255 Q CA 1.209 57.026 55.803 0.023 0.000 0.855 255 Q CB -0.089 28.661 28.738 0.020 0.000 0.911 255 Q HN 0.558 nan 8.270 nan 0.000 0.438 256 E N -0.314 119.901 120.200 0.025 0.000 2.338 256 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 256 E C 0.845 177.464 176.600 0.032 0.000 1.007 256 E CA 0.410 56.827 56.400 0.028 0.000 0.849 256 E CB 0.050 29.771 29.700 0.034 0.000 0.774 256 E HN 0.538 nan 8.360 nan 0.000 0.506 257 G N 0.978 109.793 108.800 0.026 0.000 2.147 257 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.244 257 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.244 257 G C 0.471 175.371 174.900 -0.000 0.000 1.005 257 G CA 0.797 45.898 45.100 0.001 0.000 0.713 257 G HN 0.466 nan 8.290 nan 0.000 0.515 258 H N -0.287 118.750 119.070 -0.055 0.000 2.307 258 H HA 0.352 4.908 4.556 -0.000 0.000 0.303 258 H C 1.502 176.767 175.328 -0.106 0.000 1.073 258 H CA 1.488 57.495 56.048 -0.067 0.000 1.338 258 H CB -0.004 29.727 29.762 -0.052 0.000 1.389 258 H HN 0.408 nan 8.280 nan 0.000 0.503 259 L N 0.309 121.397 121.223 -0.225 0.000 2.357 259 L HA 0.370 4.710 4.340 -0.000 0.000 0.273 259 L C 1.055 177.744 176.870 -0.302 0.000 1.080 259 L CA -0.138 54.504 54.840 -0.330 0.000 0.803 259 L CB 1.655 43.605 42.059 -0.182 0.000 1.174 259 L HN 0.272 nan 8.230 nan 0.000 0.443 260 A N 1.906 124.412 122.820 -0.523 0.000 2.238 260 A HA 0.548 4.868 4.320 -0.000 0.000 0.210 260 A C 0.728 178.218 177.584 -0.156 0.000 1.179 260 A CA 0.626 52.413 52.037 -0.417 0.000 0.827 260 A CB 0.004 18.654 19.000 -0.583 0.000 0.856 260 A HN 0.873 nan 8.150 nan 0.000 0.488 261 G N -2.771 105.969 108.800 -0.099 0.000 2.338 261 G HA2 0.640 4.600 3.960 -0.000 0.000 0.295 261 G HA3 0.640 4.600 3.960 -0.000 0.000 0.295 261 G C -1.241 173.802 174.900 0.238 0.000 1.461 261 G CA 0.124 45.361 45.100 0.229 0.000 0.817 261 G HN 1.316 nan 8.290 nan 0.000 0.556 262 A N -1.184 121.742 122.820 0.177 0.000 2.612 262 A HA 1.068 5.388 4.320 -0.000 0.000 0.293 262 A C -0.556 177.058 177.584 0.050 0.000 1.075 262 A CA 0.218 52.322 52.037 0.110 0.000 0.680 262 A CB 1.390 20.427 19.000 0.061 0.000 1.279 262 A HN 2.557 nan 8.150 nan 0.000 0.411 263 A N 1.247 124.073 122.820 0.010 0.000 2.374 263 A HA 0.772 5.092 4.320 -0.000 0.000 0.305 263 A C -1.131 176.412 177.584 -0.067 0.000 1.053 263 A CA -0.357 51.658 52.037 -0.037 0.000 0.726 263 A CB 0.802 19.771 19.000 -0.052 0.000 1.229 263 A HN 0.818 nan 8.150 nan 0.000 0.431 264 I N 2.390 122.913 120.570 -0.079 0.000 2.512 264 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 264 I C -0.209 175.761 176.117 -0.244 0.000 1.069 264 I CA -0.137 61.030 61.300 -0.222 0.000 1.056 264 I CB 1.881 39.709 38.000 -0.288 0.000 1.229 264 I HN 0.875 nan 8.210 nan 0.000 0.429 265 D N 4.216 124.420 120.400 -0.327 0.000 2.392 265 D HA 0.129 4.769 4.640 -0.000 0.000 0.206 265 D C 0.041 176.123 176.300 -0.362 0.000 1.046 265 D CA 0.656 54.529 54.000 -0.211 0.000 0.865 265 D CB 0.923 41.627 40.800 -0.159 0.000 0.969 265 D HN 0.316 nan 8.370 nan 0.000 0.509 266 V N -1.577 117.897 119.914 -0.735 0.000 2.789 266 V HA 0.702 4.822 4.120 -0.000 0.000 0.311 266 V C -0.928 174.693 176.094 -0.788 0.000 1.073 266 V CA -0.996 60.933 62.300 -0.618 0.000 0.921 266 V CB 1.427 32.939 31.823 -0.517 0.000 1.009 266 V HN -0.126 nan 8.190 nan 0.000 0.426 267 F N 2.399 122.337 119.950 -0.020 0.000 2.588 267 F HA 0.709 5.236 4.527 0.001 0.000 0.314 267 F C -1.690 174.150 175.800 0.068 0.000 1.069 267 F CA -2.035 56.008 58.000 0.072 0.000 0.931 267 F CB 2.307 41.437 39.000 0.217 0.000 1.260 267 F HN 0.318 nan 8.300 nan 0.000 0.465 268 P HA -0.066 nan 4.420 nan 0.000 0.218 268 P C -0.130 177.266 177.300 0.161 0.000 1.149 268 P CA 1.231 64.419 63.100 0.148 0.000 0.817 268 P CB 0.442 32.209 31.700 0.112 0.000 0.785 269 V N 0.448 120.491 119.914 0.215 0.000 2.525 269 V HA 0.295 4.415 4.120 -0.000 0.000 0.299 269 V C -0.150 176.093 176.094 0.248 0.000 1.034 269 V CA -0.663 61.745 62.300 0.180 0.000 0.863 269 V CB 2.197 34.092 31.823 0.119 0.000 0.999 269 V HN -0.072 nan 8.190 nan 0.000 0.423 270 E N 4.526 124.845 120.200 0.198 0.000 2.212 270 E HA 0.537 4.887 4.350 -0.000 0.000 0.268 270 E C -2.622 174.043 176.600 0.107 0.000 0.902 270 E CA -1.986 54.515 56.400 0.168 0.000 0.779 270 E CB 2.050 31.848 29.700 0.162 0.000 1.172 270 E HN 0.476 nan 8.360 nan 0.000 0.409 271 P HA -0.042 nan 4.420 nan 0.000 0.264 271 P C -0.138 177.179 177.300 0.028 0.000 1.183 271 P CA 0.158 63.294 63.100 0.060 0.000 0.763 271 P CB 0.578 32.305 31.700 0.045 0.000 0.807 272 A N 1.933 124.768 122.820 0.025 0.000 2.264 272 A HA 0.261 4.581 4.320 -0.000 0.000 0.207 272 A C 0.585 178.168 177.584 -0.002 0.000 1.196 272 A CA 1.153 53.197 52.037 0.012 0.000 0.778 272 A CB -0.808 18.200 19.000 0.012 0.000 0.779 272 A HN 0.686 nan 8.150 nan 0.000 0.483 273 S N -2.986 112.711 115.700 -0.004 0.000 2.707 273 S HA 0.123 4.593 4.470 -0.000 0.000 0.270 273 S C -0.287 174.305 174.600 -0.013 0.000 1.031 273 S CA -0.391 57.802 58.200 -0.013 0.000 0.866 273 S CB -0.268 62.925 63.200 -0.011 0.000 1.114 273 S HN 0.061 nan 8.310 nan 0.000 0.465 274 N N 0.731 119.420 118.700 -0.018 0.000 2.585 274 N HA 0.128 4.868 4.740 -0.000 0.000 0.188 274 N C 1.118 176.625 175.510 -0.005 0.000 1.102 274 N CA 1.207 54.248 53.050 -0.016 0.000 0.920 274 N CB -0.362 38.114 38.487 -0.018 0.000 0.963 274 N HN 0.876 nan 8.380 nan 0.000 0.447 275 G N -0.126 108.672 108.800 -0.002 0.000 4.125 275 G HA2 0.166 4.126 3.960 -0.000 0.000 0.301 275 G HA3 0.166 4.126 3.960 -0.000 0.000 0.301 275 G C -0.286 174.619 174.900 0.008 0.000 1.273 275 G CA -0.283 44.819 45.100 0.002 0.000 1.095 275 G HN 0.220 nan 8.290 nan 0.000 0.582 276 E N 0.102 120.311 120.200 0.015 0.000 2.372 276 E HA 0.300 4.650 4.350 -0.000 0.000 0.279 276 E C -0.938 175.688 176.600 0.043 0.000 0.946 276 E CA -0.985 55.429 56.400 0.024 0.000 0.769 276 E CB 1.858 31.572 29.700 0.023 0.000 1.230 276 E HN 0.081 nan 8.360 nan 0.000 0.442 277 R N 3.074 123.598 120.500 0.041 0.000 2.537 277 R HA 0.150 4.490 4.340 -0.000 0.000 0.280 277 R C -0.857 175.502 176.300 0.099 0.000 1.058 277 R CA -0.138 55.994 56.100 0.052 0.000 1.057 277 R CB 0.334 30.643 30.300 0.016 0.000 0.973 277 R HN 0.400 nan 8.270 nan 0.000 0.438 278 F N 3.042 122.951 119.950 -0.069 0.000 2.404 278 F HA 0.367 4.892 4.527 -0.003 0.000 0.339 278 F C -0.648 175.080 175.800 -0.119 0.000 1.105 278 F CA -0.336 57.596 58.000 -0.112 0.000 1.087 278 F CB 1.639 40.544 39.000 -0.158 0.000 1.143 278 F HN 0.392 nan 8.300 nan 0.000 0.491 279 S N 4.449 119.673 115.700 -0.793 0.000 2.538 279 S HA 0.717 5.187 4.470 -0.000 0.000 0.288 279 S C -0.995 173.062 174.600 -0.905 0.000 1.108 279 S CA -0.262 57.496 58.200 -0.735 0.000 0.971 279 S CB 1.412 64.427 63.200 -0.308 0.000 1.041 279 S HN 1.032 nan 8.310 nan 0.000 0.483 280 T N 3.877 117.999 114.554 -0.721 0.000 2.942 280 T HA 0.563 4.913 4.350 -0.000 0.000 0.327 280 T C -2.436 172.152 174.700 -0.186 0.000 1.360 280 T CA -1.349 60.515 62.100 -0.393 0.000 1.055 280 T CB 1.784 70.430 68.868 -0.370 0.000 1.261 280 T HN 0.437 nan 8.240 nan 0.000 0.485 281 P HA 0.109 nan 4.420 nan 0.000 0.234 281 P C 1.422 178.722 177.300 0.000 0.000 1.167 281 P CA 0.482 63.564 63.100 -0.031 0.000 0.763 281 P CB 0.064 31.762 31.700 -0.003 0.000 0.835 282 L N -1.063 120.178 121.223 0.031 0.000 2.478 282 L HA -0.005 4.335 4.340 -0.000 0.000 0.223 282 L C 1.323 178.223 176.870 0.049 0.000 1.140 282 L CA 0.406 55.286 54.840 0.067 0.000 0.842 282 L CB -0.898 41.246 42.059 0.142 0.000 0.953 282 L HN 0.011 nan 8.230 nan 0.000 0.452 283 Q N 0.338 120.133 119.800 -0.007 0.000 2.300 283 Q HA 0.206 4.546 4.340 -0.000 0.000 0.280 283 Q C 1.202 177.215 176.000 0.022 0.000 1.033 283 Q CA 0.815 56.614 55.803 -0.006 0.000 0.903 283 Q CB 0.610 29.296 28.738 -0.087 0.000 1.195 283 Q HN 0.371 nan 8.270 nan 0.000 0.386 284 G N 2.121 110.956 108.800 0.058 0.000 2.199 284 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 284 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 284 G C 0.065 175.009 174.900 0.072 0.000 0.982 284 G CA -0.359 44.777 45.100 0.059 0.000 0.632 284 G HN 0.478 nan 8.290 nan 0.000 0.529 285 L N 0.891 122.164 121.223 0.083 0.000 2.395 285 L HA 0.430 4.770 4.340 -0.000 0.000 0.269 285 L C 0.890 177.832 176.870 0.121 0.000 1.133 285 L CA -0.504 54.387 54.840 0.085 0.000 0.812 285 L CB 0.782 42.886 42.059 0.075 0.000 1.125 285 L HN 0.195 nan 8.230 nan 0.000 0.452 286 E N 1.828 122.091 120.200 0.106 0.000 2.354 286 E HA -0.009 4.341 4.350 -0.000 0.000 0.269 286 E C 0.163 176.856 176.600 0.155 0.000 1.036 286 E CA -0.063 56.414 56.400 0.129 0.000 0.876 286 E CB 0.368 30.121 29.700 0.087 0.000 1.009 286 E HN 0.492 nan 8.360 nan 0.000 0.416 287 N N 1.190 120.022 118.700 0.220 0.000 2.735 287 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 287 N C -1.823 173.789 175.510 0.171 0.000 1.083 287 N CA 0.427 53.614 53.050 0.227 0.000 0.703 287 N CB -0.717 37.892 38.487 0.202 0.000 1.005 287 N HN 0.148 nan 8.380 nan 0.000 0.550 288 V N 1.595 121.598 119.914 0.148 0.000 2.444 288 V HA 0.464 4.584 4.120 -0.000 0.000 0.294 288 V C 0.683 176.695 176.094 -0.138 0.000 1.022 288 V CA -0.690 61.640 62.300 0.051 0.000 0.850 288 V CB 1.591 33.465 31.823 0.087 0.000 0.992 288 V HN 0.131 nan 8.190 nan 0.000 0.426 289 I N 6.110 126.549 120.570 -0.218 0.000 2.325 289 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 289 I C -0.471 175.559 176.117 -0.146 0.000 1.019 289 I CA -0.152 60.904 61.300 -0.406 0.000 1.302 289 I CB 0.991 38.781 38.000 -0.349 0.000 1.401 289 I HN 0.353 nan 8.210 nan 0.000 0.485 290 L N 6.831 127.995 121.223 -0.097 0.000 2.305 290 L HA 0.513 4.853 4.340 -0.000 0.000 0.284 290 L C 0.043 176.964 176.870 0.085 0.000 1.013 290 L CA -0.460 54.465 54.840 0.142 0.000 0.819 290 L CB 1.734 43.940 42.059 0.246 0.000 1.227 290 L HN 0.602 nan 8.230 nan 0.000 0.417 291 T N -0.352 114.282 114.554 0.134 0.000 2.863 291 T HA 0.501 4.851 4.350 -0.000 0.000 0.285 291 T C -2.629 172.117 174.700 0.076 0.000 1.009 291 T CA -2.228 59.906 62.100 0.057 0.000 0.989 291 T CB 2.060 70.937 68.868 0.016 0.000 1.004 291 T HN 0.292 nan 8.240 nan 0.000 0.455 292 P HA 0.179 nan 4.420 nan 0.000 0.220 292 P C 0.041 177.384 177.300 0.072 0.000 1.806 292 P CA 0.106 63.164 63.100 -0.070 0.000 0.976 292 P CB -1.273 30.356 31.700 -0.118 0.000 1.952 293 H N 1.558 120.633 119.070 0.008 0.000 2.756 293 H HA -0.167 4.389 4.556 -0.001 0.000 0.315 293 H C 0.249 175.569 175.328 -0.013 0.000 1.210 293 H CA -0.224 55.825 56.048 0.002 0.000 1.150 293 H CB -0.901 28.862 29.762 0.003 0.000 1.463 293 H HN 0.239 nan 8.280 nan 0.000 0.427 294 I N -2.916 117.735 120.570 0.135 0.000 3.941 294 I HA 0.375 4.545 4.170 -0.000 0.000 0.335 294 I C 2.075 178.234 176.117 0.069 0.000 1.402 294 I CA 0.497 61.847 61.300 0.084 0.000 1.112 294 I CB -0.066 37.958 38.000 0.041 0.000 1.043 294 I HN 0.259 nan 8.210 nan 0.000 0.395 295 G N 1.558 110.403 108.800 0.075 0.000 2.469 295 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 295 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 295 G C 1.398 176.327 174.900 0.050 0.000 1.136 295 G CA 0.794 45.920 45.100 0.044 0.000 0.759 295 G HN 0.607 nan 8.290 nan 0.000 0.562 296 G N -0.685 108.156 108.800 0.068 0.000 3.277 296 G HA2 0.343 4.303 3.960 -0.000 0.000 0.243 296 G HA3 0.343 4.303 3.960 -0.000 0.000 0.243 296 G C 0.351 175.271 174.900 0.034 0.000 1.107 296 G CA 0.133 45.261 45.100 0.046 0.000 0.771 296 G HN 0.260 nan 8.290 nan 0.000 0.544 297 S N 1.563 117.284 115.700 0.034 0.000 2.695 297 S HA 0.472 4.942 4.470 -0.000 0.000 0.275 297 S C 0.198 174.810 174.600 0.020 0.000 1.203 297 S CA -0.490 57.724 58.200 0.023 0.000 1.061 297 S CB 0.524 63.735 63.200 0.019 0.000 1.152 297 S HN 0.492 nan 8.310 nan 0.000 0.495 298 T N -0.899 113.667 114.554 0.020 0.000 2.916 298 T HA 0.460 4.810 4.350 -0.000 0.000 0.292 298 T C 0.762 175.474 174.700 0.020 0.000 1.064 298 T CA -0.987 61.124 62.100 0.019 0.000 1.011 298 T CB 1.359 70.237 68.868 0.017 0.000 1.152 298 T HN 0.258 nan 8.240 nan 0.000 0.510 299 E N 0.342 120.554 120.200 0.019 0.000 2.118 299 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 299 E C 1.609 178.223 176.600 0.024 0.000 0.992 299 E CA 1.450 57.863 56.400 0.022 0.000 0.804 299 E CB -0.013 29.699 29.700 0.020 0.000 0.741 299 E HN 0.713 nan 8.360 nan 0.000 0.458 300 E N 0.657 120.869 120.200 0.020 0.000 2.107 300 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 300 E C 1.900 178.512 176.600 0.021 0.000 0.982 300 E CA 0.988 57.400 56.400 0.019 0.000 0.809 300 E CB -0.192 29.516 29.700 0.014 0.000 0.756 300 E HN 0.259 nan 8.360 nan 0.000 0.459 301 A N 1.066 123.899 122.820 0.021 0.000 1.902 301 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 301 A C 2.058 179.660 177.584 0.030 0.000 1.181 301 A CA 1.324 53.374 52.037 0.022 0.000 0.623 301 A CB -0.430 18.582 19.000 0.020 0.000 0.818 301 A HN 0.101 nan 8.150 nan 0.000 0.443 302 Q N -0.140 119.682 119.800 0.036 0.000 2.096 302 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 302 Q C 1.907 177.945 176.000 0.063 0.000 0.982 302 Q CA 1.981 57.816 55.803 0.053 0.000 0.850 302 Q CB -0.399 28.368 28.738 0.048 0.000 0.901 302 Q HN 0.833 nan 8.270 nan 0.000 0.422 303 E N 0.088 120.316 120.200 0.047 0.000 2.051 303 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 303 E C 2.172 178.797 176.600 0.041 0.000 0.991 303 E CA 0.721 57.149 56.400 0.046 0.000 0.799 303 E CB -0.056 29.665 29.700 0.035 0.000 0.748 303 E HN 0.258 nan 8.360 nan 0.000 0.449 304 R N 0.394 120.910 120.500 0.027 0.000 2.096 304 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 304 R C 2.423 178.721 176.300 -0.004 0.000 1.127 304 R CA 0.956 57.062 56.100 0.010 0.000 0.968 304 R CB -0.333 29.973 30.300 0.009 0.000 0.861 304 R HN 0.215 nan 8.270 nan 0.000 0.440 305 I N 0.241 120.821 120.570 0.017 0.000 2.208 305 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 305 I C 2.565 178.706 176.117 0.039 0.000 1.097 305 I CA 1.560 62.863 61.300 0.004 0.000 1.363 305 I CB -0.692 37.338 38.000 0.050 0.000 1.051 305 I HN 0.322 nan 8.210 nan 0.000 0.413 306 G N 0.047 108.943 108.800 0.160 0.000 2.440 306 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 306 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 306 G C 1.644 176.593 174.900 0.082 0.000 1.154 306 G CA 1.537 46.803 45.100 0.276 0.000 0.767 306 G HN 0.300 nan 8.290 nan 0.000 0.552 307 T N 0.482 115.012 114.554 -0.041 0.000 2.701 307 T HA -0.052 4.298 4.350 -0.000 0.000 0.263 307 T C 2.238 176.709 174.700 -0.382 0.000 1.040 307 T CA 1.539 63.515 62.100 -0.207 0.000 1.147 307 T CB -0.156 68.667 68.868 -0.076 0.000 0.865 307 T HN 0.316 nan 8.240 nan 0.000 0.426 308 E N 0.984 121.035 120.200 -0.247 0.000 2.072 308 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 308 E C 2.103 178.480 176.600 -0.372 0.000 0.985 308 E CA 0.817 57.059 56.400 -0.264 0.000 0.801 308 E CB -0.577 29.041 29.700 -0.136 0.000 0.750 308 E HN 0.287 nan 8.360 nan 0.000 0.452 309 V N 0.168 119.808 119.914 -0.458 0.000 2.515 309 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 309 V C 2.231 177.952 176.094 -0.621 0.000 1.058 309 V CA 2.033 63.940 62.300 -0.655 0.000 1.064 309 V CB -0.793 30.295 31.823 -1.225 0.000 0.675 309 V HN 0.295 nan 8.190 nan 0.000 0.461 310 T N -0.407 113.816 114.554 -0.553 0.000 2.777 310 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 310 T C 2.049 176.269 174.700 -0.800 0.000 1.040 310 T CA 1.457 63.153 62.100 -0.673 0.000 1.141 310 T CB -0.237 68.193 68.868 -0.730 0.000 0.868 310 T HN 0.356 nan 8.240 nan 0.000 0.444 311 R N 1.096 121.037 120.500 -0.932 0.000 2.094 311 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 311 R C 2.271 178.318 176.300 -0.422 0.000 1.137 311 R CA 1.375 57.064 56.100 -0.685 0.000 0.943 311 R CB -0.050 29.924 30.300 -0.544 0.000 0.850 311 R HN 0.147 nan 8.270 nan 0.000 0.433 312 K N 0.596 120.704 120.400 -0.486 0.000 2.063 312 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 312 K C 2.179 178.298 176.600 -0.801 0.000 1.048 312 K CA 1.296 57.191 56.287 -0.654 0.000 0.928 312 K CB -0.437 31.597 32.500 -0.777 0.000 0.713 312 K HN 0.300 nan 8.250 nan 0.000 0.442 313 L N 0.413 121.269 121.223 -0.612 0.000 2.027 313 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 313 L C 2.481 179.237 176.870 -0.191 0.000 1.074 313 L CA 0.658 55.296 54.840 -0.336 0.000 0.745 313 L CB -0.611 41.410 42.059 -0.064 0.000 0.898 313 L HN -0.132 nan 8.230 nan 0.000 0.433 314 V N 0.030 119.791 119.914 -0.254 0.000 2.287 314 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 314 V C 2.412 178.487 176.094 -0.033 0.000 1.053 314 V CA 2.006 64.208 62.300 -0.164 0.000 1.027 314 V CB -0.447 31.358 31.823 -0.030 0.000 0.646 314 V HN 0.438 nan 8.190 nan 0.000 0.447 315 E N -1.308 118.851 120.200 -0.068 0.000 2.106 315 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 315 E C 2.082 178.701 176.600 0.032 0.000 0.984 315 E CA 1.465 57.861 56.400 -0.007 0.000 0.806 315 E CB -0.240 29.439 29.700 -0.034 0.000 0.750 315 E HN 0.736 nan 8.360 nan 0.000 0.458 316 Y N 0.759 120.979 120.300 -0.133 0.000 2.145 316 Y HA -0.244 4.307 4.550 0.001 0.000 0.286 316 Y C 2.583 178.516 175.900 0.055 0.000 1.145 316 Y CA 1.778 59.863 58.100 -0.024 0.000 1.148 316 Y CB -0.578 37.853 38.460 -0.048 0.000 0.981 316 Y HN -0.038 nan 8.280 nan 0.000 0.507 317 S N -0.430 115.221 115.700 -0.083 0.000 2.368 317 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 317 S C 1.718 176.363 174.600 0.074 0.000 1.029 317 S CA 1.715 59.877 58.200 -0.063 0.000 0.988 317 S CB -0.508 62.722 63.200 0.050 0.000 0.838 317 S HN 0.580 nan 8.310 nan 0.000 0.462 318 D N 0.520 121.034 120.400 0.190 0.000 2.084 318 D HA -0.048 4.592 4.640 -0.000 0.000 0.196 318 D C 1.635 178.049 176.300 0.189 0.000 0.985 318 D CA 2.015 56.205 54.000 0.317 0.000 0.826 318 D CB -0.111 40.828 40.800 0.231 0.000 0.978 318 D HN 0.497 nan 8.370 nan 0.000 0.456 319 V N -4.626 115.338 119.914 0.082 0.000 3.252 319 V HA 0.583 4.703 4.120 -0.000 0.000 0.320 319 V C 1.135 177.260 176.094 0.052 0.000 1.459 319 V CA 0.335 62.677 62.300 0.070 0.000 1.095 319 V CB 0.363 32.242 31.823 0.092 0.000 0.997 319 V HN 0.238 nan 8.190 nan 0.000 0.469 320 G N 1.084 109.865 108.800 -0.031 0.000 2.155 320 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 320 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 320 G C 0.252 175.392 174.900 0.400 0.000 0.983 320 G CA 0.445 45.583 45.100 0.063 0.000 0.676 320 G HN 0.875 nan 8.290 nan 0.000 0.528 321 S N 0.341 116.224 115.700 0.305 0.000 2.537 321 S HA 0.428 4.898 4.470 -0.000 0.000 0.286 321 S C 1.325 176.218 174.600 0.488 0.000 1.299 321 S CA 0.651 59.044 58.200 0.322 0.000 1.067 321 S CB 1.286 64.601 63.200 0.191 0.000 0.864 321 S HN 1.059 nan 8.310 nan 0.000 0.494 322 T N -1.791 113.015 114.554 0.420 0.000 3.145 322 T HA 0.202 4.552 4.350 -0.000 0.000 0.281 322 T C 0.241 175.090 174.700 0.248 0.000 1.003 322 T CA -0.344 61.969 62.100 0.355 0.000 0.901 322 T CB -0.244 68.766 68.868 0.236 0.000 1.112 322 T HN 0.295 nan 8.240 nan 0.000 0.535 323 V N 2.276 122.324 119.914 0.224 0.000 2.540 323 V HA 0.440 4.560 4.120 -0.000 0.000 0.297 323 V C 1.715 177.931 176.094 0.205 0.000 1.024 323 V CA 1.599 63.998 62.300 0.164 0.000 1.105 323 V CB -0.037 31.869 31.823 0.139 0.000 0.938 323 V HN 0.906 nan 8.190 nan 0.000 0.482 324 G N 3.861 112.742 108.800 0.135 0.000 2.213 324 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.236 324 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.236 324 G C 0.482 175.408 174.900 0.043 0.000 0.991 324 G CA 0.129 45.304 45.100 0.124 0.000 0.629 324 G HN 1.546 nan 8.290 nan 0.000 0.517 325 A N 0.440 123.186 122.820 -0.123 0.000 2.511 325 A HA 0.597 4.917 4.320 -0.000 0.000 0.242 325 A C 1.774 179.188 177.584 -0.284 0.000 1.069 325 A CA 0.848 52.535 52.037 -0.584 0.000 0.763 325 A CB 0.698 19.196 19.000 -0.837 0.000 1.001 325 A HN 1.663 nan 8.150 nan 0.000 0.498 326 V N 0.036 119.780 119.914 -0.284 0.000 3.541 326 V HA 0.055 4.175 4.120 -0.000 0.000 0.267 326 V C 0.776 176.793 176.094 -0.128 0.000 1.213 326 V CA 1.374 63.577 62.300 -0.163 0.000 1.149 326 V CB -0.835 30.905 31.823 -0.138 0.000 0.822 326 V HN 0.949 nan 8.190 nan 0.000 0.462 327 N N -1.229 117.385 118.700 -0.143 0.000 2.305 327 N HA 0.271 5.011 4.740 -0.000 0.000 0.248 327 N C -0.917 174.598 175.510 0.008 0.000 1.290 327 N CA -0.327 52.677 53.050 -0.076 0.000 0.873 327 N CB 0.617 39.050 38.487 -0.090 0.000 1.261 327 N HN 0.475 nan 8.380 nan 0.000 0.504 328 F N 0.582 120.383 119.950 -0.248 0.000 2.641 328 F HA 0.536 5.063 4.527 -0.001 0.000 0.308 328 F C -2.522 173.172 175.800 -0.176 0.000 1.105 328 F CA -1.747 56.096 58.000 -0.260 0.000 0.964 328 F CB 2.159 40.916 39.000 -0.406 0.000 1.294 328 F HN -0.233 nan 8.300 nan 0.000 0.442 329 P HA 0.061 nan 4.420 nan 0.000 0.265 329 P C -1.322 175.998 177.300 0.032 0.000 1.193 329 P CA 0.011 63.027 63.100 -0.139 0.000 0.765 329 P CB 0.412 31.994 31.700 -0.196 0.000 0.823 330 Q N 2.155 121.958 119.800 0.006 0.000 2.337 330 Q HA 0.308 4.648 4.340 -0.000 0.000 0.255 330 Q C -0.542 175.367 176.000 -0.151 0.000 0.997 330 Q CA -0.208 55.603 55.803 0.014 0.000 0.925 330 Q CB 0.887 29.647 28.738 0.037 0.000 1.212 330 Q HN 0.193 nan 8.270 nan 0.000 0.436 331 V N 2.775 122.612 119.914 -0.128 0.000 2.588 331 V HA 0.432 4.552 4.120 -0.000 0.000 0.304 331 V C -0.419 175.576 176.094 -0.164 0.000 1.042 331 V CA -0.718 61.261 62.300 -0.535 0.000 0.877 331 V CB 2.215 33.762 31.823 -0.460 0.000 0.996 331 V HN 0.683 nan 8.190 nan 0.000 0.425 332 Q N 3.052 122.777 119.800 -0.125 0.000 2.315 332 Q HA 0.792 5.132 4.340 -0.000 0.000 0.273 332 Q C -2.172 173.980 176.000 0.252 0.000 1.053 332 Q CA -0.697 55.178 55.803 0.120 0.000 0.817 332 Q CB 2.676 31.512 28.738 0.165 0.000 1.326 332 Q HN 0.638 nan 8.270 nan 0.000 0.423 333 L N 4.578 125.912 121.223 0.184 0.000 2.516 333 L HA 0.569 4.909 4.340 -0.000 0.000 0.267 333 L C -2.657 174.285 176.870 0.119 0.000 0.957 333 L CA -1.398 53.551 54.840 0.182 0.000 0.860 333 L CB 2.057 44.219 42.059 0.172 0.000 1.265 333 L HN 0.513 nan 8.230 nan 0.000 0.403 334 P HA 0.196 nan 4.420 nan 0.000 0.262 334 P C -2.482 174.859 177.300 0.068 0.000 1.182 334 P CA -0.372 62.772 63.100 0.073 0.000 0.761 334 P CB -0.103 31.631 31.700 0.057 0.000 0.795 335 P HA 0.311 nan 4.420 nan 0.000 0.274 335 P C -0.317 177.014 177.300 0.052 0.000 1.237 335 P CA -0.224 62.913 63.100 0.062 0.000 0.793 335 P CB 0.940 32.679 31.700 0.064 0.000 0.977 336 R N 2.056 122.588 120.500 0.053 0.000 2.778 336 R HA 0.364 4.704 4.340 -0.000 0.000 0.277 336 R C -1.403 174.923 176.300 0.043 0.000 0.977 336 R CA -1.496 54.631 56.100 0.045 0.000 0.950 336 R CB 0.999 31.328 30.300 0.048 0.000 1.165 336 R HN 0.403 nan 8.270 nan 0.000 0.474 337 P HA -0.046 nan 4.420 nan 0.000 0.236 337 P C 0.085 177.406 177.300 0.034 0.000 1.177 337 P CA 0.791 63.911 63.100 0.032 0.000 0.773 337 P CB 0.360 32.075 31.700 0.024 0.000 0.878 338 T N -4.806 109.771 114.554 0.038 0.000 2.910 338 T HA 0.627 4.977 4.350 -0.000 0.000 0.287 338 T C 0.531 175.261 174.700 0.051 0.000 1.050 338 T CA 0.046 62.170 62.100 0.040 0.000 1.011 338 T CB 1.915 70.805 68.868 0.037 0.000 1.195 338 T HN 0.259 nan 8.240 nan 0.000 0.540 339 G N 0.872 109.704 108.800 0.054 0.000 2.539 339 G HA2 0.146 4.106 3.960 -0.000 0.000 0.256 339 G HA3 0.146 4.106 3.960 -0.000 0.000 0.256 339 G C -0.056 174.880 174.900 0.061 0.000 1.233 339 G CA 0.372 45.518 45.100 0.076 0.000 0.936 339 G HN 2.223 nan 8.290 nan 0.000 0.571 340 T N -2.445 112.166 114.554 0.095 0.000 2.909 340 T HA 0.728 5.078 4.350 -0.000 0.000 0.299 340 T C -0.461 174.259 174.700 0.032 0.000 1.073 340 T CA -0.220 61.875 62.100 -0.008 0.000 0.999 340 T CB 2.571 71.385 68.868 -0.089 0.000 1.098 340 T HN 1.015 nan 8.240 nan 0.000 0.477 341 R N 1.277 121.702 120.500 -0.125 0.000 2.562 341 R HA 0.708 5.048 4.340 -0.000 0.000 0.298 341 R C -1.662 174.552 176.300 -0.143 0.000 0.961 341 R CA -0.855 55.250 56.100 0.008 0.000 0.881 341 R CB 1.058 31.370 30.300 0.021 0.000 1.159 341 R HN 0.673 nan 8.270 nan 0.000 0.450 342 F N 3.698 123.704 119.950 0.093 0.000 2.561 342 F HA 0.499 5.026 4.527 -0.000 0.000 0.321 342 F C -0.120 175.745 175.800 0.109 0.000 1.065 342 F CA -1.317 56.760 58.000 0.128 0.000 0.934 342 F CB 2.112 41.263 39.000 0.253 0.000 1.215 342 F HN 0.427 nan 8.300 nan 0.000 0.471 343 M N 1.394 121.187 119.600 0.322 0.000 2.591 343 M HA 0.577 5.057 4.480 -0.000 0.000 0.306 343 M C -1.633 174.911 176.300 0.407 0.000 1.190 343 M CA -0.382 55.092 55.300 0.291 0.000 0.889 343 M CB 2.131 34.920 32.600 0.314 0.000 1.728 343 M HN 0.597 nan 8.290 nan 0.000 0.458 344 H N 1.259 120.503 119.070 0.290 0.000 2.877 344 H HA 0.681 5.237 4.556 0.000 0.000 0.347 344 H C -2.208 173.338 175.328 0.362 0.000 1.042 344 H CA -0.569 55.670 56.048 0.319 0.000 1.276 344 H CB 1.888 31.831 29.762 0.302 0.000 1.681 344 H HN 0.748 nan 8.280 nan 0.000 0.521 345 V N 7.139 127.119 119.914 0.109 0.000 2.435 345 V HA 0.340 4.460 4.120 -0.000 0.000 0.290 345 V C 0.067 176.127 176.094 -0.057 0.000 1.030 345 V CA -0.569 61.777 62.300 0.077 0.000 0.881 345 V CB 1.359 33.266 31.823 0.140 0.000 0.983 345 V HN 0.812 nan 8.190 nan 0.000 0.445 346 H N 1.616 120.733 119.070 0.078 0.000 2.985 346 H HA 0.575 5.131 4.556 0.000 0.000 0.360 346 H C -0.880 174.475 175.328 0.045 0.000 1.221 346 H CA -1.053 55.035 56.048 0.066 0.000 1.121 346 H CB 1.664 31.547 29.762 0.203 0.000 1.854 346 H HN 0.555 nan 8.280 nan 0.000 0.551 347 E N 0.753 121.078 120.200 0.208 0.000 2.415 347 E HA -0.003 4.347 4.350 -0.000 0.000 0.262 347 E C -0.003 176.743 176.600 0.245 0.000 1.038 347 E CA -0.340 56.148 56.400 0.146 0.000 0.921 347 E CB 0.615 30.372 29.700 0.097 0.000 0.950 347 E HN 0.386 nan 8.360 nan 0.000 0.438 348 N N 3.466 122.259 118.700 0.156 0.000 3.193 348 N HA 0.003 4.743 4.740 -0.000 0.000 0.312 348 N C -0.675 174.888 175.510 0.089 0.000 1.261 348 N CA 0.279 53.422 53.050 0.154 0.000 1.208 348 N CB 0.064 38.604 38.487 0.089 0.000 1.471 348 N HN 0.124 nan 8.380 nan 0.000 0.548 349 R N 1.126 121.672 120.500 0.076 0.000 2.298 349 R HA 0.259 4.599 4.340 -0.000 0.000 0.310 349 R C -2.242 174.063 176.300 0.008 0.000 1.068 349 R CA -1.427 54.692 56.100 0.032 0.000 0.957 349 R CB 0.219 30.533 30.300 0.024 0.000 1.003 349 R HN 0.068 nan 8.270 nan 0.000 0.454 350 P HA -0.004 nan 4.420 nan 0.000 0.264 350 P C 0.639 177.929 177.300 -0.016 0.000 1.193 350 P CA 0.796 63.896 63.100 -0.001 0.000 0.763 350 P CB 0.723 32.425 31.700 0.002 0.000 0.810 351 G N 3.028 111.813 108.800 -0.025 0.000 2.175 351 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.244 351 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.244 351 G C 0.902 175.767 174.900 -0.059 0.000 0.982 351 G CA 0.164 45.243 45.100 -0.035 0.000 0.641 351 G HN 0.555 nan 8.290 nan 0.000 0.527 352 I N 0.555 121.072 120.570 -0.088 0.000 2.361 352 I HA -0.045 4.125 4.170 -0.000 0.000 0.251 352 I C 2.680 178.689 176.117 -0.179 0.000 1.133 352 I CA 1.513 62.720 61.300 -0.155 0.000 1.413 352 I CB -0.085 37.757 38.000 -0.262 0.000 1.073 352 I HN 0.383 nan 8.210 nan 0.000 0.424 353 L N 0.498 121.637 121.223 -0.139 0.000 2.079 353 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 353 L C 2.071 178.893 176.870 -0.080 0.000 1.081 353 L CA 1.831 56.608 54.840 -0.104 0.000 0.752 353 L CB -0.867 41.157 42.059 -0.058 0.000 0.896 353 L HN 0.351 nan 8.230 nan 0.000 0.433 354 N N -0.662 118.000 118.700 -0.062 0.000 2.084 354 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 354 N C 1.917 177.402 175.510 -0.042 0.000 1.030 354 N CA 1.560 54.583 53.050 -0.045 0.000 0.849 354 N CB -0.299 38.166 38.487 -0.036 0.000 1.012 354 N HN 0.108 nan 8.380 nan 0.000 0.423 355 S N 0.567 116.234 115.700 -0.054 0.000 2.370 355 S HA -0.064 4.406 4.470 -0.000 0.000 0.226 355 S C 1.936 176.511 174.600 -0.041 0.000 1.033 355 S CA 0.856 59.028 58.200 -0.048 0.000 1.011 355 S CB -0.421 62.746 63.200 -0.055 0.000 0.852 355 S HN 0.201 nan 8.310 nan 0.000 0.457 356 L N 0.816 121.994 121.223 -0.076 0.000 1.994 356 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 356 L C 2.630 179.555 176.870 0.092 0.000 1.071 356 L CA 0.977 55.791 54.840 -0.044 0.000 0.745 356 L CB -0.511 41.458 42.059 -0.149 0.000 0.892 356 L HN 0.293 nan 8.230 nan 0.000 0.431 357 M N -0.470 119.138 119.600 0.014 0.000 2.108 357 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 357 M C 2.050 178.403 176.300 0.089 0.000 1.066 357 M CA 1.597 56.913 55.300 0.026 0.000 1.107 357 M CB -1.575 31.004 32.600 -0.035 0.000 1.356 357 M HN 0.271 nan 8.290 nan 0.000 0.406 358 N N 0.376 119.106 118.700 0.051 0.000 2.120 358 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 358 N C 1.935 177.500 175.510 0.092 0.000 1.024 358 N CA 1.051 54.130 53.050 0.047 0.000 0.852 358 N CB -0.635 37.853 38.487 0.002 0.000 1.003 358 N HN 0.175 nan 8.380 nan 0.000 0.424 359 V N 0.767 120.737 119.914 0.094 0.000 2.287 359 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 359 V C 1.907 178.094 176.094 0.155 0.000 1.053 359 V CA 1.437 63.803 62.300 0.110 0.000 1.027 359 V CB -0.695 31.128 31.823 0.001 0.000 0.646 359 V HN 0.111 nan 8.190 nan 0.000 0.447 360 F N 0.951 120.910 119.950 0.015 0.000 2.069 360 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 360 F C 2.746 178.574 175.800 0.046 0.000 1.113 360 F CA 2.068 60.060 58.000 -0.013 0.000 1.214 360 F CB -0.851 38.081 39.000 -0.114 0.000 0.978 360 F HN 0.053 nan 8.300 nan 0.000 0.474 361 S N -1.154 114.662 115.700 0.194 0.000 2.359 361 S HA -0.356 4.114 4.470 -0.000 0.000 0.223 361 S C 1.847 176.470 174.600 0.039 0.000 1.039 361 S CA 1.819 60.057 58.200 0.064 0.000 1.042 361 S CB -0.855 62.360 63.200 0.024 0.000 0.915 361 S HN 0.487 nan 8.310 nan 0.000 0.439 362 H N 1.315 120.382 119.070 -0.004 0.000 2.394 362 H HA -0.125 4.431 4.556 0.000 0.000 0.297 362 H C 1.553 176.835 175.328 -0.077 0.000 1.113 362 H CA 1.958 57.967 56.048 -0.065 0.000 1.277 362 H CB -0.266 29.437 29.762 -0.098 0.000 1.370 362 H HN 0.528 nan 8.280 nan 0.000 0.506 363 H N -0.623 118.470 119.070 0.037 0.000 2.524 363 H HA 0.067 4.623 4.556 0.000 0.000 0.280 363 H C -0.029 175.392 175.328 0.154 0.000 1.018 363 H CA 0.605 56.663 56.048 0.016 0.000 1.165 363 H CB -0.081 29.652 29.762 -0.049 0.000 1.411 363 H HN 0.637 nan 8.280 nan 0.000 0.569 364 H N -0.406 118.685 119.070 0.035 0.000 2.791 364 H HA -0.138 4.418 4.556 -0.000 0.000 0.302 364 H C -0.111 175.268 175.328 0.084 0.000 1.198 364 H CA 0.405 56.478 56.048 0.042 0.000 1.145 364 H CB -1.670 28.095 29.762 0.005 0.000 1.385 364 H HN 0.370 nan 8.280 nan 0.000 0.409 365 I N 1.580 122.276 120.570 0.210 0.000 2.378 365 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 365 I C 0.259 176.505 176.117 0.216 0.000 0.992 365 I CA -0.326 61.108 61.300 0.224 0.000 1.154 365 I CB 1.546 39.695 38.000 0.248 0.000 1.315 365 I HN 0.154 nan 8.210 nan 0.000 0.448 366 N N 6.516 125.305 118.700 0.148 0.000 2.456 366 N HA 0.502 5.242 4.740 -0.000 0.000 0.288 366 N C -0.833 174.700 175.510 0.037 0.000 1.059 366 N CA -0.562 52.532 53.050 0.074 0.000 0.946 366 N CB 1.807 40.325 38.487 0.052 0.000 1.150 366 N HN 0.428 nan 8.380 nan 0.000 0.479 367 I N 1.839 122.374 120.570 -0.057 0.000 2.325 367 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 367 I C 0.986 177.069 176.117 -0.057 0.000 1.019 367 I CA -0.122 61.104 61.300 -0.123 0.000 1.302 367 I CB 1.347 39.176 38.000 -0.285 0.000 1.401 367 I HN 0.728 nan 8.210 nan 0.000 0.485 368 A N 4.689 127.498 122.820 -0.019 0.000 2.030 368 A HA 0.203 4.523 4.320 -0.000 0.000 0.215 368 A C 0.725 178.302 177.584 -0.011 0.000 1.164 368 A CA 0.802 52.837 52.037 -0.003 0.000 0.697 368 A CB 0.008 19.022 19.000 0.023 0.000 0.827 368 A HN 0.728 nan 8.150 nan 0.000 0.457 369 S N -1.293 114.396 115.700 -0.018 0.000 2.578 369 S HA 0.566 5.036 4.470 -0.000 0.000 0.272 369 S C -1.166 173.424 174.600 -0.016 0.000 1.145 369 S CA -0.380 57.812 58.200 -0.014 0.000 0.835 369 S CB 0.910 64.117 63.200 0.011 0.000 1.104 369 S HN 0.897 nan 8.310 nan 0.000 0.458 370 Q N 1.015 120.811 119.800 -0.005 0.000 2.578 370 Q HA 0.676 5.016 4.340 -0.000 0.000 0.284 370 Q C -2.005 174.054 176.000 0.098 0.000 0.960 370 Q CA -1.170 54.647 55.803 0.023 0.000 0.809 370 Q CB 1.426 30.139 28.738 -0.043 0.000 1.462 370 Q HN 0.812 nan 8.270 nan 0.000 0.392 371 F N 2.024 121.941 119.950 -0.055 0.000 2.617 371 F HA 0.550 5.077 4.527 0.000 0.000 0.325 371 F C -1.986 173.777 175.800 -0.062 0.000 1.179 371 F CA -1.305 56.670 58.000 -0.042 0.000 0.965 371 F CB 1.683 40.670 39.000 -0.023 0.000 1.232 371 F HN 0.642 nan 8.300 nan 0.000 0.461 372 L N 6.004 127.487 121.223 0.433 0.000 2.307 372 L HA 0.557 4.897 4.340 -0.000 0.000 0.284 372 L C -1.137 175.914 176.870 0.301 0.000 1.023 372 L CA -0.039 54.941 54.840 0.233 0.000 0.810 372 L CB 1.530 43.684 42.059 0.157 0.000 1.231 372 L HN 0.720 nan 8.230 nan 0.000 0.423 373 Q N 2.416 122.286 119.800 0.116 0.000 2.423 373 Q HA 0.798 5.138 4.340 -0.000 0.000 0.278 373 Q C -1.216 174.795 176.000 0.018 0.000 1.097 373 Q CA -0.378 55.487 55.803 0.103 0.000 0.809 373 Q CB 2.265 31.025 28.738 0.037 0.000 1.391 373 Q HN 0.808 nan 8.270 nan 0.000 0.428 374 T N -0.467 114.091 114.554 0.005 0.000 2.896 374 T HA 0.861 5.211 4.350 -0.000 0.000 0.297 374 T C -0.925 173.738 174.700 -0.062 0.000 1.108 374 T CA -0.523 61.551 62.100 -0.043 0.000 1.004 374 T CB 1.729 70.602 68.868 0.008 0.000 1.159 374 T HN 0.640 nan 8.240 nan 0.000 0.499 375 D N -0.112 120.229 120.400 -0.099 0.000 2.989 375 D HA 0.490 5.130 4.640 -0.000 0.000 0.284 375 D C 1.567 177.828 176.300 -0.066 0.000 1.212 375 D CA -0.195 53.756 54.000 -0.083 0.000 1.055 375 D CB -0.103 40.626 40.800 -0.118 0.000 1.351 375 D HN 0.748 nan 8.370 nan 0.000 0.611 376 G N -1.198 107.567 108.800 -0.059 0.000 2.484 376 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.218 376 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.218 376 G C 0.881 175.754 174.900 -0.045 0.000 1.130 376 G CA 0.725 45.801 45.100 -0.040 0.000 0.784 376 G HN 0.397 nan 8.290 nan 0.000 0.543 377 E N -1.299 118.856 120.200 -0.075 0.000 2.290 377 E HA 0.240 4.590 4.350 -0.000 0.000 0.199 377 E C 0.762 177.307 176.600 -0.092 0.000 0.912 377 E CA 0.355 56.710 56.400 -0.075 0.000 0.924 377 E CB 0.887 30.536 29.700 -0.085 0.000 0.901 377 E HN 0.354 nan 8.360 nan 0.000 0.487 378 V N -2.449 117.369 119.914 -0.159 0.000 3.078 378 V HA 0.924 5.044 4.120 -0.000 0.000 0.311 378 V C -0.035 175.918 176.094 -0.235 0.000 1.138 378 V CA -0.876 61.298 62.300 -0.210 0.000 1.007 378 V CB 1.748 33.370 31.823 -0.335 0.000 1.045 378 V HN 0.040 nan 8.190 nan 0.000 0.432 379 G N 0.969 109.572 108.800 -0.328 0.000 2.416 379 G HA2 0.622 4.582 3.960 -0.000 0.000 0.329 379 G HA3 0.622 4.582 3.960 -0.000 0.000 0.329 379 G C -1.972 172.645 174.900 -0.472 0.000 1.173 379 G CA -0.612 44.264 45.100 -0.372 0.000 0.929 379 G HN 1.181 nan 8.290 nan 0.000 0.475 380 Y N 2.470 122.576 120.300 -0.323 0.000 2.338 380 Y HA 0.641 5.191 4.550 0.001 0.000 0.333 380 Y C -1.501 174.406 175.900 0.011 0.000 0.968 380 Y CA -1.836 56.175 58.100 -0.148 0.000 1.123 380 Y CB 1.944 40.339 38.460 -0.108 0.000 1.165 380 Y HN 0.495 nan 8.280 nan 0.000 0.452 381 L N 7.305 128.430 121.223 -0.164 0.000 2.325 381 L HA 0.777 5.117 4.340 -0.000 0.000 0.281 381 L C -1.659 175.052 176.870 -0.265 0.000 1.004 381 L CA -0.660 54.104 54.840 -0.126 0.000 0.823 381 L CB 1.556 43.692 42.059 0.128 0.000 1.236 381 L HN 0.421 nan 8.230 nan 0.000 0.415 382 V N 6.205 125.959 119.914 -0.267 0.000 2.513 382 V HA 0.611 4.731 4.120 -0.000 0.000 0.299 382 V C -0.090 176.005 176.094 0.002 0.000 1.035 382 V CA -0.430 61.790 62.300 -0.133 0.000 0.889 382 V CB 1.754 33.481 31.823 -0.160 0.000 0.988 382 V HN 0.815 nan 8.190 nan 0.000 0.440 383 M N 3.631 123.274 119.600 0.072 0.000 2.386 383 M HA 0.510 4.990 4.480 -0.000 0.000 0.293 383 M C -0.971 175.414 176.300 0.142 0.000 1.120 383 M CA -0.555 54.776 55.300 0.050 0.000 0.909 383 M CB 2.618 35.172 32.600 -0.076 0.000 1.661 383 M HN 0.443 nan 8.290 nan 0.000 0.452 384 E N 2.030 122.283 120.200 0.087 0.000 2.197 384 E HA 0.769 5.119 4.350 -0.000 0.000 0.281 384 E C -1.097 175.569 176.600 0.110 0.000 0.995 384 E CA -0.240 56.231 56.400 0.118 0.000 0.808 384 E CB 2.051 31.798 29.700 0.077 0.000 1.093 384 E HN 0.773 nan 8.360 nan 0.000 0.394 385 A N 2.136 125.079 122.820 0.205 0.000 2.532 385 A HA 0.440 4.760 4.320 -0.000 0.000 0.290 385 A C -0.249 177.461 177.584 0.210 0.000 1.143 385 A CA -0.678 51.488 52.037 0.215 0.000 0.728 385 A CB 1.073 20.299 19.000 0.378 0.000 1.317 385 A HN 0.563 nan 8.150 nan 0.000 0.414 386 D N -0.046 120.462 120.400 0.179 0.000 2.363 386 D HA 0.245 4.885 4.640 -0.000 0.000 0.214 386 D C 0.769 177.160 176.300 0.152 0.000 1.093 386 D CA 0.497 54.581 54.000 0.139 0.000 0.837 386 D CB -0.318 40.541 40.800 0.099 0.000 0.948 386 D HN 0.675 nan 8.370 nan 0.000 0.507 387 G N 0.172 109.101 108.800 0.216 0.000 2.594 387 G HA2 0.469 4.429 3.960 -0.000 0.000 0.243 387 G HA3 0.469 4.429 3.960 -0.000 0.000 0.243 387 G C 0.038 175.025 174.900 0.145 0.000 1.229 387 G CA 0.126 45.342 45.100 0.194 0.000 0.843 387 G HN 0.447 nan 8.290 nan 0.000 0.578 388 V N -1.317 118.655 119.914 0.097 0.000 3.147 388 V HA 0.932 5.052 4.120 -0.000 0.000 0.306 388 V C 0.998 177.114 176.094 0.036 0.000 1.209 388 V CA 0.263 62.596 62.300 0.055 0.000 1.023 388 V CB 0.961 32.809 31.823 0.042 0.000 1.059 388 V HN 2.386 nan 8.190 nan 0.000 0.435 389 G N 1.721 110.528 108.800 0.011 0.000 2.634 389 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.309 389 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.309 389 G C 0.587 175.490 174.900 0.005 0.000 1.265 389 G CA 1.126 46.228 45.100 0.003 0.000 0.998 389 G HN 1.117 nan 8.290 nan 0.000 0.551 390 E N 0.604 120.810 120.200 0.009 0.000 2.150 390 E HA 0.082 4.432 4.350 -0.000 0.000 0.193 390 E C 3.010 179.620 176.600 0.017 0.000 0.985 390 E CA 1.169 57.575 56.400 0.009 0.000 0.814 390 E CB -0.272 29.435 29.700 0.011 0.000 0.752 390 E HN 0.679 nan 8.360 nan 0.000 0.466 391 A N 0.935 123.774 122.820 0.031 0.000 1.908 391 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 391 A C 2.338 179.930 177.584 0.012 0.000 1.181 391 A CA 1.729 53.792 52.037 0.044 0.000 0.627 391 A CB -0.479 18.562 19.000 0.069 0.000 0.818 391 A HN 0.122 nan 8.150 nan 0.000 0.445 392 S N 0.126 115.867 115.700 0.068 0.000 2.368 392 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 392 S C 1.647 176.297 174.600 0.083 0.000 1.030 392 S CA 1.337 59.633 58.200 0.160 0.000 0.999 392 S CB -0.462 62.808 63.200 0.115 0.000 0.844 392 S HN 0.608 nan 8.310 nan 0.000 0.459 393 D N 1.821 122.225 120.400 0.007 0.000 2.133 393 D HA -0.091 4.549 4.640 -0.000 0.000 0.195 393 D C 2.110 178.390 176.300 -0.033 0.000 0.997 393 D CA 1.368 55.362 54.000 -0.010 0.000 0.840 393 D CB -0.436 40.355 40.800 -0.014 0.000 0.947 393 D HN 0.416 nan 8.370 nan 0.000 0.452 394 A N 0.569 123.342 122.820 -0.078 0.000 1.898 394 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 394 A C 2.562 179.912 177.584 -0.389 0.000 1.181 394 A CA 0.935 52.884 52.037 -0.147 0.000 0.620 394 A CB -0.700 18.268 19.000 -0.054 0.000 0.819 394 A HN 0.140 nan 8.150 nan 0.000 0.442 395 V N -0.202 119.375 119.914 -0.561 0.000 2.343 395 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 395 V C 2.494 178.411 176.094 -0.295 0.000 1.051 395 V CA 1.984 63.881 62.300 -0.672 0.000 1.036 395 V CB -0.657 30.627 31.823 -0.899 0.000 0.654 395 V HN 0.612 nan 8.190 nan 0.000 0.451 396 L N 0.688 121.907 121.223 -0.007 0.000 1.989 396 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 396 L C 2.693 179.594 176.870 0.052 0.000 1.071 396 L CA 3.070 57.985 54.840 0.126 0.000 0.749 396 L CB -1.204 40.945 42.059 0.150 0.000 0.890 396 L HN 0.442 nan 8.230 nan 0.000 0.431 397 Q N -0.466 119.339 119.800 0.008 0.000 2.096 397 Q HA -0.298 4.042 4.340 -0.000 0.000 0.204 397 Q C 2.282 178.298 176.000 0.027 0.000 0.982 397 Q CA 2.091 57.907 55.803 0.022 0.000 0.850 397 Q CB -1.104 27.642 28.738 0.015 0.000 0.901 397 Q HN 0.770 nan 8.270 nan 0.000 0.422 398 E N -0.020 120.176 120.200 -0.007 0.000 2.107 398 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 398 E C 2.143 178.760 176.600 0.029 0.000 0.982 398 E CA 1.171 57.581 56.400 0.017 0.000 0.809 398 E CB -0.227 29.495 29.700 0.037 0.000 0.756 398 E HN 0.850 nan 8.360 nan 0.000 0.459 399 I N -1.703 118.876 120.570 0.015 0.000 2.493 399 I HA -0.150 4.020 4.170 -0.000 0.000 0.254 399 I C 2.096 178.367 176.117 0.256 0.000 1.160 399 I CA 0.864 62.221 61.300 0.096 0.000 1.445 399 I CB -0.267 37.772 38.000 0.066 0.000 1.086 399 I HN -0.079 nan 8.210 nan 0.000 0.433 400 R N 1.307 121.918 120.500 0.186 0.000 2.193 400 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 400 R C 1.576 177.948 176.300 0.120 0.000 1.110 400 R CA 1.604 57.793 56.100 0.148 0.000 0.988 400 R CB -0.235 30.123 30.300 0.097 0.000 0.871 400 R HN 0.600 nan 8.270 nan 0.000 0.458 401 E N 0.059 120.321 120.200 0.102 0.000 2.479 401 E HA 0.091 4.441 4.350 -0.000 0.000 0.193 401 E C -0.073 176.574 176.600 0.078 0.000 1.049 401 E CA -0.184 56.261 56.400 0.075 0.000 0.870 401 E CB 0.357 30.089 29.700 0.053 0.000 0.944 401 E HN 0.251 nan 8.360 nan 0.000 0.492 402 I N 3.093 123.729 120.570 0.110 0.000 2.618 402 I HA 0.036 4.206 4.170 -0.000 0.000 0.284 402 I C -2.143 174.028 176.117 0.091 0.000 1.146 402 I CA -1.987 59.365 61.300 0.087 0.000 1.425 402 I CB 0.280 38.331 38.000 0.085 0.000 1.383 402 I HN -0.258 nan 8.210 nan 0.000 0.562 403 P HA 0.072 nan 4.420 nan 0.000 0.268 403 P C 0.714 178.055 177.300 0.068 0.000 1.204 403 P CA 0.533 63.665 63.100 0.053 0.000 0.768 403 P CB 0.701 32.420 31.700 0.033 0.000 0.842 404 G N 1.477 110.322 108.800 0.076 0.000 2.194 404 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.236 404 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.236 404 G C 0.314 175.297 174.900 0.140 0.000 0.987 404 G CA -0.091 45.067 45.100 0.097 0.000 0.635 404 G HN 0.585 nan 8.290 nan 0.000 0.520 405 T N 0.983 115.619 114.554 0.137 0.000 2.888 405 T HA 0.478 4.828 4.350 -0.000 0.000 0.301 405 T C 1.832 176.545 174.700 0.022 0.000 1.001 405 T CA 0.545 62.696 62.100 0.084 0.000 1.147 405 T CB 1.320 70.236 68.868 0.081 0.000 0.931 405 T HN 0.249 nan 8.240 nan 0.000 0.541 406 I N 2.214 122.773 120.570 -0.018 0.000 2.556 406 I HA 0.184 4.354 4.170 -0.000 0.000 0.251 406 I C 1.258 177.364 176.117 -0.018 0.000 1.105 406 I CA 0.463 61.760 61.300 -0.006 0.000 1.436 406 I CB 0.216 38.218 38.000 0.003 0.000 1.139 406 I HN 0.608 nan 8.210 nan 0.000 0.438 407 R N 0.465 120.932 120.500 -0.055 0.000 2.712 407 R HA 0.813 5.153 4.340 -0.000 0.000 0.272 407 R C -1.768 174.506 176.300 -0.044 0.000 1.032 407 R CA -0.882 55.207 56.100 -0.019 0.000 0.874 407 R CB 1.611 31.932 30.300 0.035 0.000 1.256 407 R HN -0.097 nan 8.270 nan 0.000 0.468 408 A N 1.197 124.041 122.820 0.042 0.000 2.594 408 A HA 0.832 5.152 4.320 -0.000 0.000 0.295 408 A C -1.315 176.349 177.584 0.132 0.000 1.071 408 A CA -0.983 51.134 52.037 0.133 0.000 0.685 408 A CB 1.786 20.930 19.000 0.240 0.000 1.285 408 A HN 0.953 nan 8.150 nan 0.000 0.405 409 R N 1.171 121.758 120.500 0.145 0.000 2.710 409 R HA 0.737 5.077 4.340 -0.000 0.000 0.270 409 R C -1.610 174.693 176.300 0.004 0.000 1.021 409 R CA -0.907 55.228 56.100 0.058 0.000 0.889 409 R CB 0.911 31.216 30.300 0.008 0.000 1.243 409 R HN 0.511 nan 8.270 nan 0.000 0.464 410 L N 1.820 122.966 121.223 -0.129 0.000 2.436 410 L HA 0.406 4.746 4.340 -0.000 0.000 0.265 410 L C -0.186 176.515 176.870 -0.283 0.000 1.168 410 L CA -0.467 54.187 54.840 -0.309 0.000 0.815 410 L CB 0.619 42.459 42.059 -0.365 0.000 1.109 410 L HN 0.442 nan 8.230 nan 0.000 0.462 411 L N 0.740 121.781 121.223 -0.305 0.000 2.283 411 L HA 0.464 4.804 4.340 -0.000 0.000 0.259 411 L C -0.694 175.997 176.870 -0.299 0.000 1.027 411 L CA -0.867 53.817 54.840 -0.260 0.000 0.828 411 L CB 1.570 43.568 42.059 -0.101 0.000 1.380 411 L HN 0.269 nan 8.230 nan 0.000 0.425 412 Y N 0.000 120.267 120.300 -0.056 0.000 2.660 412 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 412 Y CA 0.000 58.075 58.100 -0.042 0.000 1.940 412 Y CB 0.000 38.445 38.460 -0.025 0.000 1.050 412 Y HN 0.000 nan 8.280 nan 0.000 0.758