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 1dzg_1_L DATA FIRST_RESID 7 DATA SEQUENCE IcTAKPRDIP MNPMcIYRSP XXXXXXXXXX XXXXXEATNR RVWELSKANS DATA SEQUENCE RFATTFYQHL ADSKNDNDNI FLSPLSISTA FAMTKLGAcN DTLQQLMEVF DATA SEQUENCE KFDTISEKTS DQIHFFFAKL NcRLYRKANK SSKLVSANRL FGDKSLTFNE DATA SEQUENCE TYQDISELVY GAKLQPLDFK ENAEQSRAAI NKWVSNKTEG RITDVIPSEA DATA SEQUENCE INELTVLVLV NTIYFKGLWK SKFSPENTRK ELFYKADGES cSASMMYQEG DATA SEQUENCE KFRYRRVAEG TQVLELPFKG DDITMVLILP KPEKSLAKVE KELTPEVLQE DATA SEQUENCE WLDELEEMML VVHMPRFRIE DGFSLKEQLQ DMGLVDLFSP EKSKLPGIVA DATA SEQUENCE EGRDDLYVSD AFHKAFLEVN EEGSEAAAST AVVIAGRSLN PNRVTFKANR DATA SEQUENCE PFLVFIREVP LNTIIFMGRV ANPc 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.105 176.117 -0.019 0.000 1.063 7 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 7 I CB 0.000 38.007 38.000 0.011 0.000 1.214 8 c N 0.967 119.554 118.600 -0.022 0.000 2.453 8 c HA -0.073 4.501 4.570 0.007 0.000 0.277 8 c C 1.864 175.947 174.090 -0.011 0.000 1.262 8 c CA 1.427 57.735 56.329 -0.036 0.000 1.718 8 c CB -0.658 41.846 42.510 -0.010 0.000 2.031 8 c HN 0.844 nan 8.230 nan 0.000 0.480 9 T N 0.954 115.516 114.554 0.014 0.000 2.840 9 T HA 0.513 4.867 4.350 0.007 0.000 0.276 9 T C -0.336 174.399 174.700 0.057 0.000 0.912 9 T CA 0.692 62.812 62.100 0.033 0.000 1.116 9 T CB -0.404 68.480 68.868 0.027 0.000 0.895 9 T HN 0.631 nan 8.240 nan 0.000 0.570 10 A N 2.550 125.428 122.820 0.097 0.000 2.467 10 A HA 0.950 5.275 4.320 0.007 0.000 0.301 10 A C -0.571 177.156 177.584 0.238 0.000 1.126 10 A CA -0.538 51.596 52.037 0.162 0.000 0.632 10 A CB 0.468 19.605 19.000 0.228 0.000 1.331 10 A HN 1.218 nan 8.150 nan 0.000 0.482 11 K N -0.486 120.056 120.400 0.236 0.000 2.556 11 K HA 0.774 5.098 4.320 0.007 0.000 0.274 11 K C -2.801 173.713 176.600 -0.142 0.000 0.966 11 K CA -0.771 55.610 56.287 0.157 0.000 0.865 11 K CB 0.459 33.002 32.500 0.071 0.000 1.444 11 K HN 0.389 nan 8.250 nan 0.000 0.433 12 P HA -0.330 nan 4.420 nan 0.000 0.214 12 P C 1.084 178.116 177.300 -0.446 0.000 1.099 12 P CA 2.452 65.252 63.100 -0.500 0.000 0.976 12 P CB 0.074 31.669 31.700 -0.174 0.000 0.774 13 R N -1.004 119.362 120.500 -0.224 0.000 2.092 13 R HA -0.081 4.263 4.340 0.007 0.000 0.231 13 R C 2.106 178.317 176.300 -0.149 0.000 1.119 13 R CA 1.336 57.335 56.100 -0.167 0.000 0.970 13 R CB -1.152 29.090 30.300 -0.097 0.000 0.864 13 R HN 0.254 nan 8.270 nan 0.000 0.440 14 D N 1.740 122.070 120.400 -0.116 0.000 2.303 14 D HA -0.209 4.436 4.640 0.007 0.000 0.190 14 D C 1.074 177.330 176.300 -0.073 0.000 1.011 14 D CA 1.685 55.643 54.000 -0.069 0.000 0.860 14 D CB -0.423 40.362 40.800 -0.025 0.000 0.961 14 D HN 0.352 nan 8.370 nan 0.000 0.453 15 I N -0.451 120.060 120.570 -0.098 0.000 2.337 15 I HA 0.258 4.433 4.170 0.007 0.000 0.291 15 I C -2.422 173.626 176.117 -0.115 0.000 1.046 15 I CA -1.806 59.452 61.300 -0.070 0.000 1.324 15 I CB 1.423 39.433 38.000 0.017 0.000 1.409 15 I HN -0.236 nan 8.210 nan 0.000 0.494 16 P HA 0.192 nan 4.420 nan 0.000 0.241 16 P C -0.499 176.766 177.300 -0.059 0.000 1.780 16 P CA -0.180 62.876 63.100 -0.074 0.000 1.111 16 P CB 0.738 32.406 31.700 -0.053 0.000 1.852 17 M N 3.747 123.308 119.600 -0.064 0.000 3.347 17 M HA 0.180 4.664 4.480 0.007 0.000 0.260 17 M C -0.783 175.499 176.300 -0.030 0.000 1.362 17 M CA -0.119 55.153 55.300 -0.046 0.000 1.497 17 M CB -0.252 32.332 32.600 -0.026 0.000 1.080 17 M HN 0.010 nan 8.290 nan 0.000 0.592 18 N N 4.951 123.634 118.700 -0.027 0.000 2.558 18 N HA 0.440 5.185 4.740 0.007 0.000 0.242 18 N C -2.457 173.053 175.510 0.001 0.000 0.979 18 N CA -0.796 52.250 53.050 -0.007 0.000 0.931 18 N CB 1.319 39.801 38.487 -0.008 0.000 1.122 18 N HN 0.442 nan 8.380 nan 0.000 0.508 19 P HA 0.201 nan 4.420 nan 0.000 0.307 19 P C 1.027 178.351 177.300 0.041 0.000 1.306 19 P CA -0.480 62.637 63.100 0.028 0.000 0.742 19 P CB 1.314 33.031 31.700 0.028 0.000 1.349 20 M N -0.834 118.794 119.600 0.048 0.000 2.123 20 M HA -0.005 4.480 4.480 0.007 0.000 0.263 20 M C -0.001 176.328 176.300 0.048 0.000 1.069 20 M CA 1.744 57.069 55.300 0.041 0.000 1.133 20 M CB -0.089 32.531 32.600 0.033 0.000 1.356 20 M HN 0.193 nan 8.290 nan 0.000 0.415 21 c N 0.616 119.255 118.600 0.064 0.000 2.417 21 c HA 0.648 5.223 4.570 0.007 0.000 0.324 21 c C -0.313 173.842 174.090 0.109 0.000 1.240 21 c CA -1.422 54.955 56.329 0.080 0.000 1.632 21 c CB 0.690 43.248 42.510 0.079 0.000 2.241 21 c HN 0.300 nan 8.230 nan 0.000 0.499 22 I N 2.287 122.924 120.570 0.111 0.000 2.493 22 I HA 0.411 4.585 4.170 0.007 0.000 0.298 22 I C -0.608 175.619 176.117 0.182 0.000 0.998 22 I CA -0.331 61.045 61.300 0.125 0.000 1.137 22 I CB 1.014 39.059 38.000 0.074 0.000 1.310 22 I HN 0.633 nan 8.210 nan 0.000 0.445 23 Y N 5.234 125.576 120.300 0.070 0.000 2.350 23 Y HA 0.765 5.320 4.550 0.007 0.000 0.338 23 Y C -0.114 175.826 175.900 0.067 0.000 0.961 23 Y CA -0.977 57.165 58.100 0.070 0.000 1.100 23 Y CB 0.965 39.476 38.460 0.085 0.000 1.179 23 Y HN 0.593 nan 8.280 nan 0.000 0.454 24 R N 3.114 123.161 120.500 -0.755 0.000 2.215 24 R HA 0.695 5.039 4.340 0.007 0.000 0.336 24 R C -0.891 174.875 176.300 -0.891 0.000 0.996 24 R CA -0.348 55.395 56.100 -0.595 0.000 0.847 24 R CB -0.073 nan 30.300 nan 0.000 1.127 24 R HN 0.730 nan 8.270 nan 0.000 0.465 25 S N 4.325 119.682 115.700 -0.571 0.000 2.457 25 S HA 0.555 5.029 4.470 0.007 0.000 0.289 25 S C -1.906 172.638 174.600 -0.094 0.000 1.163 25 S CA -1.084 56.956 58.200 -0.266 0.000 1.078 25 S CB 1.231 64.436 63.200 0.009 0.000 0.987 25 S HN 0.759 nan 8.310 nan 0.000 0.482 43 A N -0.961 121.875 122.820 0.026 0.000 1.944 43 A HA 0.312 4.636 4.320 0.007 0.000 0.207 43 A C 2.284 179.892 177.584 0.039 0.000 1.265 43 A CA 2.304 54.361 52.037 0.032 0.000 0.712 43 A CB -0.564 18.468 19.000 0.055 0.000 0.915 43 A HN 0.724 nan 8.150 nan 0.000 0.470 44 T N 1.327 115.938 114.554 0.096 0.000 2.674 44 T HA -0.148 4.207 4.350 0.007 0.000 0.265 44 T C 1.844 176.576 174.700 0.054 0.000 1.039 44 T CA 1.578 63.768 62.100 0.149 0.000 1.150 44 T CB -0.446 68.549 68.868 0.212 0.000 0.864 44 T HN 0.441 nan 8.240 nan 0.000 0.427 45 N N 1.047 119.774 118.700 0.046 0.000 2.137 45 N HA -0.144 4.601 4.740 0.007 0.000 0.190 45 N C 2.380 177.907 175.510 0.028 0.000 1.017 45 N CA 1.742 54.810 53.050 0.031 0.000 0.859 45 N CB -0.323 38.173 38.487 0.015 0.000 1.002 45 N HN 0.485 nan 8.380 nan 0.000 0.428 46 R N 1.237 121.735 120.500 -0.002 0.000 2.148 46 R HA 0.080 4.425 4.340 0.007 0.000 0.227 46 R C 2.207 178.533 176.300 0.043 0.000 1.103 46 R CA 1.080 57.187 56.100 0.011 0.000 0.983 46 R CB -0.623 29.659 30.300 -0.030 0.000 0.874 46 R HN 0.062 nan 8.270 nan 0.000 0.451 47 R N -0.277 120.151 120.500 -0.120 0.000 2.140 47 R HA 0.165 4.510 4.340 0.007 0.000 0.213 47 R C 2.272 178.366 176.300 -0.343 0.000 1.059 47 R CA 0.968 56.845 56.100 -0.372 0.000 1.000 47 R CB -0.636 29.136 30.300 -0.880 0.000 0.910 47 R HN 0.304 nan 8.270 nan 0.000 0.455 48 V N -0.522 119.291 119.914 -0.168 0.000 2.343 48 V HA -0.245 3.879 4.120 0.007 0.000 0.247 48 V C 1.834 177.938 176.094 0.017 0.000 1.051 48 V CA 1.713 63.991 62.300 -0.035 0.000 1.036 48 V CB -0.531 31.315 31.823 0.038 0.000 0.654 48 V HN 0.424 nan 8.190 nan 0.000 0.451 49 W N 1.130 122.368 121.300 -0.104 0.000 2.358 49 W HA -0.150 4.514 4.660 0.006 0.000 0.303 49 W C 2.422 178.891 176.519 -0.084 0.000 1.208 49 W CA 1.917 59.214 57.345 -0.080 0.000 1.274 49 W CB -0.108 29.311 29.460 -0.067 0.000 1.138 49 W HN 0.246 nan 8.180 nan 0.000 0.515 50 E N -0.009 120.189 120.200 -0.004 0.000 2.077 50 E HA -0.269 4.085 4.350 0.007 0.000 0.193 50 E C 2.054 178.515 176.600 -0.231 0.000 0.989 50 E CA 1.588 57.879 56.400 -0.181 0.000 0.800 50 E CB -0.689 28.997 29.700 -0.024 0.000 0.746 50 E HN 0.326 nan 8.360 nan 0.000 0.452 51 L N 1.130 122.253 121.223 -0.168 0.000 2.083 51 L HA -0.177 4.167 4.340 0.007 0.000 0.209 51 L C 2.479 179.233 176.870 -0.194 0.000 1.083 51 L CA 2.114 56.878 54.840 -0.128 0.000 0.752 51 L CB -0.581 41.410 42.059 -0.114 0.000 0.899 51 L HN 0.040 nan 8.230 nan 0.000 0.433 52 S N -0.673 114.880 115.700 -0.245 0.000 2.368 52 S HA -0.289 4.186 4.470 0.007 0.000 0.225 52 S C 2.196 176.613 174.600 -0.305 0.000 1.030 52 S CA 1.479 59.528 58.200 -0.251 0.000 0.999 52 S CB -0.510 62.545 63.200 -0.242 0.000 0.844 52 S HN 0.477 nan 8.310 nan 0.000 0.459 53 K N 1.927 122.039 120.400 -0.481 0.000 2.032 53 K HA 0.092 4.416 4.320 0.007 0.000 0.209 53 K C 2.250 178.706 176.600 -0.240 0.000 1.048 53 K CA 1.580 57.599 56.287 -0.447 0.000 0.927 53 K CB -1.190 30.923 32.500 -0.645 0.000 0.712 53 K HN 0.463 nan 8.250 nan 0.000 0.441 54 A N 0.968 123.677 122.820 -0.185 0.000 1.883 54 A HA -0.235 4.089 4.320 0.007 0.000 0.217 54 A C 1.926 179.467 177.584 -0.072 0.000 1.186 54 A CA 2.124 54.098 52.037 -0.106 0.000 0.624 54 A CB -0.908 18.058 19.000 -0.056 0.000 0.822 54 A HN 0.447 nan 8.150 nan 0.000 0.444 55 N N 0.465 119.126 118.700 -0.065 0.000 2.069 55 N HA -0.112 4.632 4.740 0.007 0.000 0.191 55 N C 1.943 177.502 175.510 0.082 0.000 1.031 55 N CA 1.823 54.888 53.050 0.025 0.000 0.852 55 N CB -0.559 37.926 38.487 -0.002 0.000 1.018 55 N HN 0.485 nan 8.380 nan 0.000 0.423 56 S N 0.328 116.027 115.700 -0.001 0.000 2.402 56 S HA -0.034 4.441 4.470 0.007 0.000 0.229 56 S C 1.884 176.478 174.600 -0.010 0.000 1.021 56 S CA 0.558 58.756 58.200 -0.003 0.000 0.974 56 S CB 0.020 63.185 63.200 -0.058 0.000 0.800 56 S HN 0.309 nan 8.310 nan 0.000 0.484 57 R N 0.109 120.592 120.500 -0.029 0.000 2.081 57 R HA -0.070 4.274 4.340 0.007 0.000 0.235 57 R C 2.081 178.377 176.300 -0.007 0.000 1.131 57 R CA 1.297 57.379 56.100 -0.031 0.000 0.960 57 R CB -0.363 29.911 30.300 -0.044 0.000 0.856 57 R HN 0.422 nan 8.270 nan 0.000 0.436 58 F N 1.054 120.947 119.950 -0.096 0.000 2.046 58 F HA -0.225 4.306 4.527 0.008 0.000 0.297 58 F C 2.127 177.932 175.800 0.009 0.000 1.123 58 F CA 1.618 59.551 58.000 -0.111 0.000 1.199 58 F CB -0.819 38.073 39.000 -0.180 0.000 0.972 58 F HN 0.081 nan 8.300 nan 0.000 0.474 59 A N -0.354 122.424 122.820 -0.070 0.000 1.869 59 A HA -0.296 4.028 4.320 0.007 0.000 0.218 59 A C 2.259 179.826 177.584 -0.028 0.000 1.203 59 A CA 2.838 54.849 52.037 -0.042 0.000 0.638 59 A CB -1.644 17.409 19.000 0.088 0.000 0.831 59 A HN 0.497 nan 8.150 nan 0.000 0.450 60 T N -0.436 114.112 114.554 -0.010 0.000 2.622 60 T HA -0.147 4.207 4.350 0.007 0.000 0.266 60 T C 2.062 176.761 174.700 -0.001 0.000 1.047 60 T CA 2.292 64.402 62.100 0.017 0.000 1.159 60 T CB -0.625 68.237 68.868 -0.010 0.000 0.863 60 T HN 0.649 nan 8.240 nan 0.000 0.422 61 T N 1.576 116.087 114.554 -0.072 0.000 2.746 61 T HA -0.057 4.298 4.350 0.007 0.000 0.267 61 T C 1.574 176.233 174.700 -0.068 0.000 1.039 61 T CA 1.110 63.177 62.100 -0.055 0.000 1.142 61 T CB -0.525 68.314 68.868 -0.048 0.000 0.866 61 T HN 0.365 nan 8.240 nan 0.000 0.444 62 F N 0.981 120.658 119.950 -0.454 0.000 2.102 62 F HA -0.087 4.445 4.527 0.007 0.000 0.298 62 F C 2.172 177.829 175.800 -0.239 0.000 1.105 62 F CA 0.730 58.422 58.000 -0.514 0.000 1.239 62 F CB -0.624 37.729 39.000 -1.078 0.000 0.991 62 F HN 0.142 nan 8.300 nan 0.000 0.474 63 Y N 1.486 121.609 120.300 -0.295 0.000 2.081 63 Y HA -0.357 4.198 4.550 0.008 0.000 0.280 63 Y C 2.546 178.257 175.900 -0.314 0.000 1.163 63 Y CA 2.529 60.457 58.100 -0.286 0.000 1.135 63 Y CB -0.876 37.503 38.460 -0.135 0.000 0.970 63 Y HN 0.244 nan 8.280 nan 0.000 0.498 64 Q N -1.109 118.586 119.800 -0.174 0.000 2.045 64 Q HA -0.300 4.045 4.340 0.007 0.000 0.206 64 Q C 2.042 177.800 176.000 -0.403 0.000 0.991 64 Q CA 2.190 57.838 55.803 -0.257 0.000 0.851 64 Q CB -0.585 28.052 28.738 -0.170 0.000 0.911 64 Q HN 0.674 nan 8.270 nan 0.000 0.418 65 H N 0.105 118.944 119.070 -0.385 0.000 2.352 65 H HA -0.158 4.403 4.556 0.008 0.000 0.299 65 H C 1.914 176.944 175.328 -0.496 0.000 1.097 65 H CA 1.518 57.333 56.048 -0.388 0.000 1.311 65 H CB -0.094 29.452 29.762 -0.360 0.000 1.377 65 H HN 0.111 nan 8.280 nan 0.000 0.504 66 L N 0.470 121.321 121.223 -0.621 0.000 2.046 66 L HA -0.110 4.235 4.340 0.007 0.000 0.208 66 L C 2.369 178.887 176.870 -0.586 0.000 1.077 66 L CA 1.737 56.142 54.840 -0.724 0.000 0.747 66 L CB -0.938 40.489 42.059 -1.052 0.000 0.896 66 L HN 0.274 nan 8.230 nan 0.000 0.432 67 A N -0.755 121.682 122.820 -0.638 0.000 1.940 67 A HA -0.251 4.073 4.320 0.007 0.000 0.219 67 A C 1.993 179.384 177.584 -0.320 0.000 1.176 67 A CA 1.980 53.711 52.037 -0.510 0.000 0.631 67 A CB -0.852 17.811 19.000 -0.562 0.000 0.814 67 A HN 0.586 nan 8.150 nan 0.000 0.446 68 D N 0.039 120.268 120.400 -0.285 0.000 2.149 68 D HA -0.131 4.513 4.640 0.007 0.000 0.198 68 D C 2.166 178.365 176.300 -0.168 0.000 0.990 68 D CA 1.790 55.669 54.000 -0.200 0.000 0.839 68 D CB -0.333 40.356 40.800 -0.186 0.000 0.948 68 D HN 0.611 nan 8.370 nan 0.000 0.460 69 S N -0.707 114.876 115.700 -0.194 0.000 2.603 69 S HA 0.048 4.522 4.470 0.007 0.000 0.220 69 S C 0.661 175.172 174.600 -0.149 0.000 0.967 69 S CA -0.020 58.086 58.200 -0.156 0.000 0.920 69 S CB 0.254 63.359 63.200 -0.158 0.000 0.773 69 S HN 0.001 nan 8.310 nan 0.000 0.529 70 K N 0.886 121.183 120.400 -0.172 0.000 2.395 70 K HA 0.380 4.704 4.320 0.007 0.000 0.245 70 K C -0.320 176.215 176.600 -0.109 0.000 1.017 70 K CA -0.871 55.334 56.287 -0.138 0.000 0.852 70 K CB 1.115 33.508 32.500 -0.178 0.000 1.311 70 K HN 0.208 nan 8.250 nan 0.000 0.452 71 N N 0.024 118.679 118.700 -0.075 0.000 2.347 71 N HA -0.028 4.717 4.740 0.007 0.000 0.253 71 N C -0.326 175.147 175.510 -0.061 0.000 1.274 71 N CA -0.022 52.996 53.050 -0.054 0.000 0.941 71 N CB 0.610 39.080 38.487 -0.028 0.000 1.200 71 N HN 0.455 nan 8.380 nan 0.000 0.514 72 D N -0.254 120.121 120.400 -0.041 0.000 2.234 72 D HA -0.027 4.618 4.640 0.007 0.000 0.205 72 D C 0.608 176.897 176.300 -0.017 0.000 0.962 72 D CA 0.788 54.769 54.000 -0.031 0.000 0.855 72 D CB 0.122 40.912 40.800 -0.017 0.000 0.951 72 D HN 0.415 nan 8.370 nan 0.000 0.500 73 N N 0.921 119.614 118.700 -0.012 0.000 2.353 73 N HA -0.011 4.733 4.740 0.007 0.000 0.185 73 N C -0.359 175.132 175.510 -0.033 0.000 1.098 73 N CA 0.371 53.420 53.050 -0.002 0.000 0.872 73 N CB 0.170 38.671 38.487 0.022 0.000 0.970 73 N HN 0.384 nan 8.380 nan 0.000 0.467 74 D N -0.438 119.930 120.400 -0.053 0.000 2.277 74 D HA 0.125 4.770 4.640 0.007 0.000 0.250 74 D C 0.028 176.276 176.300 -0.087 0.000 1.032 74 D CA -0.480 53.468 54.000 -0.087 0.000 0.947 74 D CB 0.647 41.402 40.800 -0.076 0.000 1.159 74 D HN -0.229 nan 8.370 nan 0.000 0.460 75 N N 0.159 118.796 118.700 -0.106 0.000 2.416 75 N HA 0.215 4.959 4.740 0.007 0.000 0.246 75 N C -0.233 175.273 175.510 -0.007 0.000 1.260 75 N CA 0.261 53.267 53.050 -0.075 0.000 0.897 75 N CB 0.666 39.102 38.487 -0.084 0.000 1.110 75 N HN 0.454 nan 8.380 nan 0.000 0.439 76 I N 1.034 121.637 120.570 0.055 0.000 2.607 76 I HA 0.381 4.556 4.170 0.007 0.000 0.290 76 I C -1.353 174.959 176.117 0.325 0.000 1.129 76 I CA -0.603 60.768 61.300 0.118 0.000 1.042 76 I CB 1.687 39.717 38.000 0.049 0.000 1.242 76 I HN 0.268 nan 8.210 nan 0.000 0.421 77 F N 7.716 127.777 119.950 0.186 0.000 2.615 77 F HA 0.769 5.300 4.527 0.007 0.000 0.312 77 F C -1.650 174.399 175.800 0.415 0.000 1.119 77 F CA -0.691 57.455 58.000 0.244 0.000 0.979 77 F CB 1.693 40.799 39.000 0.177 0.000 1.266 77 F HN 0.282 nan 8.300 nan 0.000 0.444 78 L N 1.615 122.692 121.223 -0.242 0.000 2.838 78 L HA 0.770 5.115 4.340 0.007 0.000 0.266 78 L C -1.540 175.305 176.870 -0.042 0.000 1.040 78 L CA -0.857 54.032 54.840 0.082 0.000 0.906 78 L CB 1.856 44.027 42.059 0.186 0.000 1.501 78 L HN 0.440 nan 8.230 nan 0.000 0.407 79 S N 0.816 116.649 115.700 0.222 0.000 2.601 79 S HA 0.583 5.058 4.470 0.007 0.000 0.312 79 S C -1.840 172.783 174.600 0.038 0.000 1.107 79 S CA -1.377 56.833 58.200 0.016 0.000 1.129 79 S CB 0.982 64.154 63.200 -0.047 0.000 0.982 79 S HN 0.650 nan 8.310 nan 0.000 0.469 80 P HA -0.097 nan 4.420 nan 0.000 0.217 80 P C 1.641 179.061 177.300 0.201 0.000 1.150 80 P CA 0.447 63.621 63.100 0.124 0.000 0.832 80 P CB 0.083 31.871 31.700 0.146 0.000 0.787 81 L N 0.308 121.615 121.223 0.140 0.000 2.012 81 L HA -0.154 4.191 4.340 0.007 0.000 0.210 81 L C 2.707 179.711 176.870 0.224 0.000 1.073 81 L CA 2.168 57.123 54.840 0.191 0.000 0.748 81 L CB -1.630 40.495 42.059 0.110 0.000 0.891 81 L HN -0.042 nan 8.230 nan 0.000 0.431 82 S N -0.411 115.390 115.700 0.169 0.000 2.365 82 S HA -0.259 4.216 4.470 0.007 0.000 0.221 82 S C 2.057 176.795 174.600 0.229 0.000 1.037 82 S CA 2.105 60.427 58.200 0.203 0.000 1.060 82 S CB -0.557 62.807 63.200 0.275 0.000 0.974 82 S HN 0.478 nan 8.310 nan 0.000 0.427 83 I N 0.985 121.715 120.570 0.267 0.000 2.087 83 I HA -0.223 3.951 4.170 0.007 0.000 0.240 83 I C 2.777 179.039 176.117 0.242 0.000 1.054 83 I CA 1.574 63.035 61.300 0.268 0.000 1.311 83 I CB -0.891 37.186 38.000 0.128 0.000 1.024 83 I HN 0.310 nan 8.210 nan 0.000 0.402 84 S N 0.331 116.165 115.700 0.225 0.000 2.369 84 S HA -0.245 4.229 4.470 0.007 0.000 0.225 84 S C 2.046 176.797 174.600 0.253 0.000 1.043 84 S CA 2.362 60.712 58.200 0.250 0.000 1.074 84 S CB -0.511 62.939 63.200 0.415 0.000 0.962 84 S HN 0.519 nan 8.310 nan 0.000 0.433 85 T N 2.441 117.106 114.554 0.185 0.000 2.607 85 T HA -0.182 4.173 4.350 0.007 0.000 0.267 85 T C 2.068 176.562 174.700 -0.344 0.000 1.049 85 T CA 1.495 63.423 62.100 -0.286 0.000 1.162 85 T CB -0.846 67.940 68.868 -0.137 0.000 0.863 85 T HN 0.496 nan 8.240 nan 0.000 0.424 86 A N 1.130 123.849 122.820 -0.168 0.000 1.903 86 A HA -0.114 4.210 4.320 0.007 0.000 0.219 86 A C 2.036 179.376 177.584 -0.407 0.000 1.191 86 A CA 1.813 53.696 52.037 -0.257 0.000 0.638 86 A CB -1.207 17.709 19.000 -0.140 0.000 0.823 86 A HN 0.487 nan 8.150 nan 0.000 0.451 87 F N -0.109 119.608 119.950 -0.389 0.000 2.365 87 F HA 0.010 4.541 4.527 0.008 0.000 0.300 87 F C 2.652 178.195 175.800 -0.427 0.000 1.090 87 F CA 0.742 58.425 58.000 -0.529 0.000 1.408 87 F CB -0.298 38.046 39.000 -1.094 0.000 1.060 87 F HN 0.269 nan 8.300 nan 0.000 0.534 88 A N -0.056 122.629 122.820 -0.225 0.000 1.929 88 A HA -0.143 4.182 4.320 0.007 0.000 0.216 88 A C 2.235 179.607 177.584 -0.353 0.000 1.176 88 A CA 1.282 53.189 52.037 -0.216 0.000 0.628 88 A CB -0.557 18.229 19.000 -0.356 0.000 0.816 88 A HN 0.285 nan 8.150 nan 0.000 0.444 89 M N -0.841 118.358 119.600 -0.668 0.000 2.086 89 M HA -0.124 4.361 4.480 0.007 0.000 0.261 89 M C 2.256 178.360 176.300 -0.327 0.000 1.067 89 M CA 1.982 56.870 55.300 -0.687 0.000 1.116 89 M CB -1.351 30.849 32.600 -0.666 0.000 1.348 89 M HN 0.375 nan 8.290 nan 0.000 0.407 90 T N 0.871 115.235 114.554 -0.317 0.000 2.607 90 T HA -0.209 4.145 4.350 0.007 0.000 0.267 90 T C 1.803 176.443 174.700 -0.100 0.000 1.049 90 T CA 1.753 63.713 62.100 -0.233 0.000 1.162 90 T CB -0.355 68.288 68.868 -0.375 0.000 0.863 90 T HN 0.335 nan 8.240 nan 0.000 0.424 91 K N 0.452 120.819 120.400 -0.055 0.000 2.117 91 K HA -0.214 4.111 4.320 0.007 0.000 0.215 91 K C 2.178 178.832 176.600 0.090 0.000 1.053 91 K CA 1.610 57.939 56.287 0.070 0.000 0.935 91 K CB -0.578 32.029 32.500 0.180 0.000 0.719 91 K HN 0.311 nan 8.250 nan 0.000 0.460 92 L N -0.895 120.332 121.223 0.008 0.000 2.064 92 L HA -0.246 4.099 4.340 0.007 0.000 0.216 92 L C 2.331 179.260 176.870 0.098 0.000 1.077 92 L CA 1.712 56.526 54.840 -0.043 0.000 0.766 92 L CB -0.644 41.350 42.059 -0.109 0.000 0.890 92 L HN 0.446 nan 8.230 nan 0.000 0.435 93 G N -1.199 107.670 108.800 0.116 0.000 3.042 93 G HA2 0.329 4.293 3.960 0.007 0.000 0.212 93 G HA3 0.329 4.293 3.960 0.007 0.000 0.212 93 G C 0.591 175.476 174.900 -0.024 0.000 1.166 93 G CA 0.368 45.462 45.100 -0.011 0.000 0.767 93 G HN 0.379 nan 8.290 nan 0.000 0.546 94 A N -0.744 122.082 122.820 0.010 0.000 2.351 94 A HA 0.615 4.940 4.320 0.007 0.000 0.257 94 A C -0.204 177.402 177.584 0.037 0.000 1.087 94 A CA -0.183 51.863 52.037 0.015 0.000 0.798 94 A CB 0.694 19.712 19.000 0.031 0.000 1.033 94 A HN 0.592 nan 8.150 nan 0.000 0.488 95 c N 1.199 119.818 118.600 0.031 0.000 3.288 95 c HA 0.656 5.230 4.570 0.007 0.000 0.318 95 c C 0.559 174.671 174.090 0.037 0.000 1.356 95 c CA 0.204 56.559 56.329 0.042 0.000 1.359 95 c CB 0.102 42.632 42.510 0.034 0.000 1.688 95 c HN 1.277 nan 8.230 nan 0.000 0.467 96 N N 1.395 120.123 118.700 0.047 0.000 1.504 96 N HA -0.235 4.510 4.740 0.007 0.000 0.155 96 N C 0.255 175.776 175.510 0.018 0.000 0.736 96 N CA 1.803 54.878 53.050 0.041 0.000 1.095 96 N CB -0.952 37.556 38.487 0.035 0.000 1.315 96 N HN 0.851 nan 8.380 nan 0.000 0.467 97 D N -0.625 119.784 120.400 0.014 0.000 2.084 97 D HA 0.016 4.661 4.640 0.007 0.000 0.196 97 D C 1.734 178.033 176.300 -0.001 0.000 0.985 97 D CA 1.981 55.981 54.000 0.000 0.000 0.826 97 D CB -0.651 40.160 40.800 0.019 0.000 0.978 97 D HN 0.506 nan 8.370 nan 0.000 0.456 98 T N 1.255 115.822 114.554 0.023 0.000 2.597 98 T HA -0.234 4.121 4.350 0.007 0.000 0.267 98 T C 1.903 176.625 174.700 0.036 0.000 1.053 98 T CA 1.299 63.422 62.100 0.039 0.000 1.165 98 T CB -0.622 68.266 68.868 0.034 0.000 0.863 98 T HN 0.061 nan 8.240 nan 0.000 0.427 99 L N 1.046 122.285 121.223 0.027 0.000 1.963 99 L HA -0.210 4.134 4.340 0.007 0.000 0.220 99 L C 2.653 179.499 176.870 -0.040 0.000 1.076 99 L CA 2.170 57.032 54.840 0.035 0.000 0.772 99 L CB -0.953 41.143 42.059 0.062 0.000 0.892 99 L HN 0.309 nan 8.230 nan 0.000 0.435 100 Q N -1.036 118.647 119.800 -0.195 0.000 2.082 100 Q HA -0.340 4.005 4.340 0.007 0.000 0.211 100 Q C 2.230 178.105 176.000 -0.208 0.000 1.002 100 Q CA 2.672 58.197 55.803 -0.462 0.000 0.868 100 Q CB -0.232 28.196 28.738 -0.516 0.000 0.931 100 Q HN 0.701 nan 8.270 nan 0.000 0.414 101 Q N -0.255 119.508 119.800 -0.062 0.000 2.226 101 Q HA -0.148 4.197 4.340 0.007 0.000 0.204 101 Q C 2.170 178.241 176.000 0.119 0.000 0.975 101 Q CA 1.063 56.883 55.803 0.028 0.000 0.866 101 Q CB -0.033 28.743 28.738 0.062 0.000 0.915 101 Q HN 0.433 nan 8.270 nan 0.000 0.440 102 L N -0.297 121.028 121.223 0.169 0.000 2.056 102 L HA -0.167 4.177 4.340 0.007 0.000 0.207 102 L C 2.379 179.471 176.870 0.372 0.000 1.078 102 L CA 0.633 55.663 54.840 0.317 0.000 0.749 102 L CB -0.306 41.900 42.059 0.246 0.000 0.901 102 L HN 0.327 nan 8.230 nan 0.000 0.433 103 M N -0.531 119.235 119.600 0.277 0.000 2.108 103 M HA -0.210 4.274 4.480 0.007 0.000 0.261 103 M C 2.087 178.496 176.300 0.182 0.000 1.066 103 M CA 1.774 57.263 55.300 0.315 0.000 1.107 103 M CB -1.039 31.700 32.600 0.232 0.000 1.356 103 M HN 0.282 nan 8.290 nan 0.000 0.406 104 E N -0.173 120.084 120.200 0.095 0.000 2.028 104 E HA -0.106 4.249 4.350 0.007 0.000 0.190 104 E C 2.176 178.771 176.600 -0.008 0.000 0.984 104 E CA 1.109 57.536 56.400 0.046 0.000 0.800 104 E CB -0.034 29.679 29.700 0.022 0.000 0.758 104 E HN 0.227 nan 8.360 nan 0.000 0.448 105 V N 0.559 120.455 119.914 -0.030 0.000 2.407 105 V HA -0.198 3.926 4.120 0.007 0.000 0.248 105 V C 1.261 177.099 176.094 -0.426 0.000 1.055 105 V CA 1.461 63.644 62.300 -0.195 0.000 1.049 105 V CB -0.357 31.315 31.823 -0.252 0.000 0.662 105 V HN 0.193 nan 8.190 nan 0.000 0.455 106 F N 0.295 120.032 119.950 -0.355 0.000 2.798 106 F HA 0.353 4.884 4.527 0.007 0.000 0.291 106 F C 1.011 176.315 175.800 -0.828 0.000 1.174 106 F CA -0.779 56.755 58.000 -0.776 0.000 1.392 106 F CB -0.383 37.926 39.000 -1.152 0.000 0.966 106 F HN -0.060 nan 8.300 nan 0.000 0.509 107 K N 0.033 120.272 120.400 -0.268 0.000 3.333 107 K HA -0.254 4.070 4.320 0.007 0.000 0.267 107 K C 0.274 176.834 176.600 -0.067 0.000 0.863 107 K CA 0.564 56.773 56.287 -0.130 0.000 0.646 107 K CB -2.052 30.406 32.500 -0.070 0.000 1.499 107 K HN 0.345 nan 8.250 nan 0.000 0.461 108 F N 0.410 120.429 119.950 0.115 0.000 2.743 108 F HA -0.019 4.513 4.527 0.008 0.000 0.297 108 F C 2.029 177.898 175.800 0.116 0.000 1.131 108 F CA 0.602 58.664 58.000 0.104 0.000 1.426 108 F CB -0.045 39.028 39.000 0.120 0.000 1.116 108 F HN 0.212 nan 8.300 nan 0.000 0.583 109 D N -1.479 119.091 120.400 0.285 0.000 2.355 109 D HA -0.064 4.580 4.640 0.007 0.000 0.218 109 D C 1.548 177.943 176.300 0.158 0.000 1.004 109 D CA 0.790 54.938 54.000 0.247 0.000 0.880 109 D CB -0.772 40.195 40.800 0.278 0.000 0.911 109 D HN 0.103 nan 8.370 nan 0.000 0.528 110 T N 0.903 115.528 114.554 0.118 0.000 2.985 110 T HA 0.097 4.451 4.350 0.007 0.000 0.266 110 T C 1.318 176.052 174.700 0.058 0.000 1.076 110 T CA 0.128 62.267 62.100 0.065 0.000 1.135 110 T CB 0.041 68.923 68.868 0.023 0.000 0.890 110 T HN 0.193 nan 8.240 nan 0.000 0.480 111 I N 0.616 121.236 120.570 0.083 0.000 3.327 111 I HA 0.015 4.190 4.170 0.007 0.000 0.280 111 I C 1.708 177.861 176.117 0.060 0.000 1.207 111 I CA -0.261 61.073 61.300 0.057 0.000 1.280 111 I CB 0.379 38.432 38.000 0.088 0.000 1.417 111 I HN 0.006 nan 8.210 nan 0.000 0.639 112 S N 0.788 116.509 115.700 0.036 0.000 2.327 112 S HA -0.049 4.425 4.470 0.007 0.000 0.213 112 S C 0.959 175.602 174.600 0.073 0.000 1.032 112 S CA 0.818 59.045 58.200 0.045 0.000 0.960 112 S CB -0.468 62.746 63.200 0.023 0.000 0.900 112 S HN 0.789 nan 8.310 nan 0.000 0.469 113 E N 1.679 121.951 120.200 0.119 0.000 3.142 113 E HA 0.117 4.472 4.350 0.007 0.000 0.276 113 E C 0.973 177.623 176.600 0.084 0.000 0.887 113 E CA 0.930 57.414 56.400 0.140 0.000 0.975 113 E CB -0.775 29.076 29.700 0.252 0.000 0.937 113 E HN 0.555 nan 8.360 nan 0.000 0.516 114 K N 1.889 122.315 120.400 0.043 0.000 2.097 114 K HA 0.034 4.359 4.320 0.007 0.000 0.205 114 K C 1.560 178.149 176.600 -0.019 0.000 1.050 114 K CA 1.668 57.951 56.287 -0.007 0.000 0.938 114 K CB -0.817 31.672 32.500 -0.018 0.000 0.718 114 K HN 1.026 nan 8.250 nan 0.000 0.442 115 T N 0.167 114.732 114.554 0.020 0.000 2.897 115 T HA 0.290 4.644 4.350 0.007 0.000 0.294 115 T C 1.092 175.833 174.700 0.069 0.000 1.004 115 T CA -0.061 62.058 62.100 0.032 0.000 1.106 115 T CB 1.693 70.578 68.868 0.028 0.000 0.949 115 T HN 0.388 nan 8.240 nan 0.000 0.520 116 S N 0.413 116.172 115.700 0.098 0.000 2.593 116 S HA -0.056 4.418 4.470 0.007 0.000 0.217 116 S C 1.221 175.877 174.600 0.092 0.000 0.966 116 S CA 0.077 58.351 58.200 0.123 0.000 0.914 116 S CB -0.282 63.055 63.200 0.227 0.000 0.776 116 S HN 0.840 nan 8.310 nan 0.000 0.523 117 D N 0.797 121.272 120.400 0.126 0.000 2.348 117 D HA -0.067 4.577 4.640 0.007 0.000 0.211 117 D C 1.432 177.813 176.300 0.135 0.000 0.998 117 D CA 0.211 54.338 54.000 0.211 0.000 0.873 117 D CB -0.181 40.693 40.800 0.122 0.000 0.925 117 D HN 0.410 nan 8.370 nan 0.000 0.524 118 Q N 0.428 120.228 119.800 -0.001 0.000 2.269 118 Q HA 0.016 4.360 4.340 0.007 0.000 0.201 118 Q C 2.427 178.255 176.000 -0.286 0.000 0.946 118 Q CA 0.077 55.790 55.803 -0.149 0.000 0.877 118 Q CB 0.091 28.788 28.738 -0.068 0.000 0.963 118 Q HN 0.314 nan 8.270 nan 0.000 0.472 119 I N 1.564 122.053 120.570 -0.136 0.000 2.087 119 I HA -0.303 3.871 4.170 0.007 0.000 0.240 119 I C 2.181 178.189 176.117 -0.181 0.000 1.054 119 I CA 1.859 63.081 61.300 -0.130 0.000 1.311 119 I CB -1.858 35.899 38.000 -0.406 0.000 1.024 119 I HN 0.295 nan 8.210 nan 0.000 0.402 120 H N -0.225 118.830 119.070 -0.024 0.000 2.394 120 H HA -0.238 4.322 4.556 0.007 0.000 0.297 120 H C 1.994 177.244 175.328 -0.131 0.000 1.113 120 H CA 1.666 57.701 56.048 -0.022 0.000 1.277 120 H CB -0.928 28.834 29.762 -0.001 0.000 1.370 120 H HN 0.265 nan 8.280 nan 0.000 0.506 121 F N 1.449 121.230 119.950 -0.281 0.000 2.043 121 F HA -0.243 4.288 4.527 0.008 0.000 0.297 121 F C 1.714 177.346 175.800 -0.281 0.000 1.121 121 F CA 1.410 59.177 58.000 -0.389 0.000 1.199 121 F CB -0.631 38.005 39.000 -0.606 0.000 0.968 121 F HN 0.050 nan 8.300 nan 0.000 0.478 122 F N -1.122 118.805 119.950 -0.039 0.000 2.186 122 F HA -0.114 4.417 4.527 0.008 0.000 0.299 122 F C 2.293 178.064 175.800 -0.048 0.000 1.090 122 F CA 0.716 58.650 58.000 -0.111 0.000 1.307 122 F CB -1.779 37.219 39.000 -0.002 0.000 1.019 122 F HN -0.035 nan 8.300 nan 0.000 0.489 123 F N 1.344 121.327 119.950 0.056 0.000 2.091 123 F HA -0.239 4.292 4.527 0.008 0.000 0.299 123 F C 2.486 178.272 175.800 -0.024 0.000 1.103 123 F CA 1.006 59.039 58.000 0.055 0.000 1.228 123 F CB -1.081 37.976 39.000 0.095 0.000 0.984 123 F HN -0.018 nan 8.300 nan 0.000 0.477 124 A N -0.166 122.673 122.820 0.031 0.000 1.940 124 A HA -0.225 4.100 4.320 0.007 0.000 0.219 124 A C 2.306 179.836 177.584 -0.090 0.000 1.176 124 A CA 1.871 53.828 52.037 -0.133 0.000 0.631 124 A CB -0.594 18.209 19.000 -0.329 0.000 0.814 124 A HN 0.415 nan 8.150 nan 0.000 0.446 125 K N -0.855 119.447 120.400 -0.163 0.000 2.057 125 K HA -0.082 4.242 4.320 0.007 0.000 0.206 125 K C 1.976 178.563 176.600 -0.021 0.000 1.050 125 K CA 1.292 57.497 56.287 -0.136 0.000 0.935 125 K CB -0.494 31.893 32.500 -0.188 0.000 0.715 125 K HN 0.439 nan 8.250 nan 0.000 0.439 126 L N 2.376 123.620 121.223 0.035 0.000 2.012 126 L HA -0.162 4.182 4.340 0.007 0.000 0.210 126 L C 1.507 178.400 176.870 0.037 0.000 1.073 126 L CA 1.801 56.663 54.840 0.038 0.000 0.748 126 L CB -0.595 41.483 42.059 0.031 0.000 0.891 126 L HN 0.133 nan 8.230 nan 0.000 0.431 127 N N -1.024 117.765 118.700 0.149 0.000 2.520 127 N HA -0.150 4.594 4.740 0.007 0.000 0.185 127 N C 1.709 177.292 175.510 0.122 0.000 1.068 127 N CA 1.404 54.577 53.050 0.204 0.000 0.911 127 N CB -0.455 38.273 38.487 0.403 0.000 0.961 127 N HN 0.475 nan 8.380 nan 0.000 0.446 128 c N 0.206 118.832 118.600 0.043 0.000 2.507 128 c HA 0.134 4.709 4.570 0.007 0.000 0.280 128 c C 2.512 176.599 174.090 -0.005 0.000 1.345 128 c CA 0.015 56.362 56.329 0.031 0.000 1.736 128 c CB -0.447 42.060 42.510 -0.005 0.000 2.060 128 c HN 0.440 nan 8.230 nan 0.000 0.498 129 R N 0.545 121.023 120.500 -0.037 0.000 2.153 129 R HA 0.084 4.428 4.340 0.007 0.000 0.218 129 R C 1.857 178.094 176.300 -0.104 0.000 1.072 129 R CA 0.882 56.956 56.100 -0.044 0.000 0.990 129 R CB -0.207 30.078 30.300 -0.026 0.000 0.889 129 R HN 0.482 nan 8.270 nan 0.000 0.452 130 L N -0.957 120.114 121.223 -0.252 0.000 2.049 130 L HA -0.086 4.258 4.340 0.007 0.000 0.203 130 L C 1.123 177.739 176.870 -0.423 0.000 1.074 130 L CA 1.138 55.695 54.840 -0.473 0.000 0.749 130 L CB -0.133 41.338 42.059 -0.981 0.000 0.907 130 L HN 0.173 nan 8.230 nan 0.000 0.439 131 Y N -0.582 119.766 120.300 0.079 0.000 2.493 131 Y HA 0.397 4.951 4.550 0.007 0.000 0.275 131 Y C 1.004 176.940 175.900 0.060 0.000 1.183 131 Y CA -0.239 57.907 58.100 0.077 0.000 1.258 131 Y CB -0.382 38.126 38.460 0.080 0.000 1.108 131 Y HN 0.033 nan 8.280 nan 0.000 0.521 132 R N 0.324 120.887 120.500 0.105 0.000 2.605 132 R HA 0.736 5.080 4.340 0.007 0.000 0.291 132 R C -0.985 175.346 176.300 0.050 0.000 1.226 132 R CA -1.150 54.999 56.100 0.083 0.000 0.981 132 R CB 0.293 30.639 30.300 0.077 0.000 1.215 132 R HN 0.233 nan 8.270 nan 0.000 0.428 133 K N -0.040 120.391 120.400 0.052 0.000 2.250 133 K HA 0.839 5.163 4.320 0.007 0.000 0.261 133 K C 0.809 177.434 176.600 0.041 0.000 1.047 133 K CA 0.152 56.464 56.287 0.041 0.000 0.884 133 K CB 2.252 34.778 32.500 0.043 0.000 1.476 133 K HN 0.460 nan 8.250 nan 0.000 0.445 134 A N -0.069 122.773 122.820 0.037 0.000 2.108 134 A HA 0.089 4.413 4.320 0.007 0.000 0.206 134 A C 0.509 178.115 177.584 0.037 0.000 1.212 134 A CA 0.346 52.404 52.037 0.034 0.000 0.843 134 A CB -0.084 18.934 19.000 0.029 0.000 0.902 134 A HN 0.528 nan 8.150 nan 0.000 0.477 135 N N 1.656 120.381 118.700 0.042 0.000 2.605 135 N HA -0.016 4.729 4.740 0.007 0.000 0.282 135 N C -0.526 175.017 175.510 0.054 0.000 1.206 135 N CA 0.326 53.405 53.050 0.049 0.000 1.074 135 N CB -0.127 38.392 38.487 0.054 0.000 1.434 135 N HN 0.163 nan 8.380 nan 0.000 0.506 136 K N 1.838 122.266 120.400 0.047 0.000 2.403 136 K HA 0.127 4.451 4.320 0.007 0.000 0.235 136 K C 0.583 177.207 176.600 0.040 0.000 1.142 136 K CA -0.151 56.163 56.287 0.045 0.000 1.114 136 K CB 0.180 32.703 32.500 0.039 0.000 1.777 136 K HN 0.495 nan 8.250 nan 0.000 0.424 137 S N -0.872 114.858 115.700 0.049 0.000 2.510 137 S HA 0.082 4.557 4.470 0.007 0.000 0.230 137 S C 0.577 175.191 174.600 0.023 0.000 1.066 137 S CA -0.132 58.097 58.200 0.049 0.000 0.941 137 S CB 0.292 63.539 63.200 0.079 0.000 0.829 137 S HN 0.212 nan 8.310 nan 0.000 0.530 138 S N 1.694 117.411 115.700 0.028 0.000 2.478 138 S HA 0.509 4.983 4.470 0.007 0.000 0.312 138 S C -0.844 173.745 174.600 -0.017 0.000 1.094 138 S CA -0.852 57.318 58.200 -0.051 0.000 1.081 138 S CB 1.823 65.031 63.200 0.013 0.000 1.007 138 S HN 0.455 nan 8.310 nan 0.000 0.475 139 K N 2.528 122.873 120.400 -0.092 0.000 2.316 139 K HA 0.344 4.668 4.320 0.007 0.000 0.289 139 K C -1.268 175.396 176.600 0.107 0.000 1.070 139 K CA -0.498 55.800 56.287 0.019 0.000 0.928 139 K CB 0.175 32.690 32.500 0.025 0.000 1.039 139 K HN 0.535 nan 8.250 nan 0.000 0.480 140 L N 6.874 128.237 121.223 0.233 0.000 2.492 140 L HA 0.270 4.615 4.340 0.007 0.000 0.258 140 L C -1.228 175.903 176.870 0.434 0.000 1.028 140 L CA -0.666 54.400 54.840 0.377 0.000 0.900 140 L CB 1.341 43.644 42.059 0.406 0.000 1.191 140 L HN 0.412 nan 8.230 nan 0.000 0.459 141 V N 0.936 121.047 119.914 0.329 0.000 2.732 141 V HA 0.940 5.064 4.120 0.007 0.000 0.310 141 V C -0.151 175.895 176.094 -0.080 0.000 1.053 141 V CA -0.383 62.010 62.300 0.154 0.000 0.957 141 V CB 1.702 33.580 31.823 0.091 0.000 1.018 141 V HN 0.724 nan 8.190 nan 0.000 0.452 142 S N 1.777 117.244 115.700 -0.389 0.000 2.548 142 S HA 0.866 5.340 4.470 0.007 0.000 0.276 142 S C -0.566 173.886 174.600 -0.246 0.000 1.129 142 S CA 0.128 58.031 58.200 -0.495 0.000 0.931 142 S CB 1.386 63.876 63.200 -1.185 0.000 1.068 142 S HN 1.908 nan 8.310 nan 0.000 0.480 143 A N 4.103 126.860 122.820 -0.104 0.000 2.386 143 A HA 0.858 5.182 4.320 0.007 0.000 0.311 143 A C -0.922 176.785 177.584 0.206 0.000 1.068 143 A CA -0.780 51.295 52.037 0.064 0.000 0.743 143 A CB 1.198 20.228 19.000 0.049 0.000 1.258 143 A HN 0.763 nan 8.150 nan 0.000 0.429 144 N N 0.502 119.327 118.700 0.208 0.000 2.240 144 N HA 0.704 5.448 4.740 0.007 0.000 0.302 144 N C -1.051 174.402 175.510 -0.094 0.000 1.106 144 N CA -0.465 52.638 53.050 0.089 0.000 0.778 144 N CB 2.351 40.825 38.487 -0.022 0.000 1.431 144 N HN 0.752 nan 8.380 nan 0.000 0.479 145 R N 1.511 121.820 120.500 -0.319 0.000 2.560 145 R HA 0.352 4.697 4.340 0.007 0.000 0.267 145 R C -1.633 174.250 176.300 -0.694 0.000 1.150 145 R CA -0.476 55.174 56.100 -0.750 0.000 0.997 145 R CB 0.886 30.220 30.300 -1.610 0.000 1.250 145 R HN 0.456 nan 8.270 nan 0.000 0.433 146 L N 4.849 125.681 121.223 -0.652 0.000 2.292 146 L HA 0.507 4.851 4.340 0.007 0.000 0.284 146 L C -0.778 175.711 176.870 -0.634 0.000 1.065 146 L CA -0.469 54.084 54.840 -0.477 0.000 0.806 146 L CB 0.919 42.764 42.059 -0.357 0.000 1.175 146 L HN 0.564 nan 8.230 nan 0.000 0.431 147 F N 1.450 121.279 119.950 -0.201 0.000 2.443 147 F HA 0.463 4.994 4.527 0.007 0.000 0.369 147 F C 0.835 176.654 175.800 0.032 0.000 1.090 147 F CA -0.604 57.325 58.000 -0.117 0.000 1.129 147 F CB 1.355 40.350 39.000 -0.008 0.000 1.367 147 F HN 0.429 nan 8.300 nan 0.000 0.465 148 G N 0.919 109.689 108.800 -0.050 0.000 2.462 148 G HA2 0.308 4.272 3.960 0.007 0.000 0.319 148 G HA3 0.308 4.272 3.960 0.007 0.000 0.319 148 G C -1.135 173.935 174.900 0.283 0.000 1.171 148 G CA -0.580 44.487 45.100 -0.055 0.000 0.920 148 G HN 0.476 nan 8.290 nan 0.000 0.499 149 D N -0.459 120.308 120.400 0.612 0.000 2.443 149 D HA 0.011 4.656 4.640 0.007 0.000 0.239 149 D C 1.501 177.938 176.300 0.229 0.000 1.136 149 D CA 0.063 54.295 54.000 0.387 0.000 0.879 149 D CB 1.005 42.057 40.800 0.420 0.000 1.195 149 D HN 0.348 nan 8.370 nan 0.000 0.443 150 K N 1.288 121.721 120.400 0.056 0.000 2.063 150 K HA -0.183 4.141 4.320 0.007 0.000 0.208 150 K C 1.878 178.506 176.600 0.046 0.000 1.048 150 K CA 1.669 57.973 56.287 0.028 0.000 0.928 150 K CB -0.051 32.432 32.500 -0.027 0.000 0.713 150 K HN 0.546 nan 8.250 nan 0.000 0.442 151 S N 0.023 115.746 115.700 0.039 0.000 2.436 151 S HA 0.023 4.497 4.470 0.007 0.000 0.228 151 S C 1.048 175.638 174.600 -0.018 0.000 1.014 151 S CA -0.099 58.108 58.200 0.011 0.000 0.950 151 S CB -0.309 62.895 63.200 0.006 0.000 0.784 151 S HN 0.127 nan 8.310 nan 0.000 0.504 152 L N 2.085 123.286 121.223 -0.037 0.000 2.468 152 L HA 0.222 4.566 4.340 0.007 0.000 0.253 152 L C 0.193 176.915 176.870 -0.247 0.000 1.237 152 L CA -0.018 54.697 54.840 -0.209 0.000 0.823 152 L CB 0.207 42.011 42.059 -0.425 0.000 1.124 152 L HN 0.290 nan 8.230 nan 0.000 0.504 153 T N -1.075 113.240 114.554 -0.400 0.000 2.977 153 T HA 0.471 4.825 4.350 0.007 0.000 0.346 153 T C -0.536 173.950 174.700 -0.357 0.000 1.140 153 T CA -0.524 61.423 62.100 -0.254 0.000 1.040 153 T CB -0.179 68.592 68.868 -0.162 0.000 1.046 153 T HN 0.066 nan 8.240 nan 0.000 0.494 154 F N 2.475 122.427 119.950 0.004 0.000 2.412 154 F HA 0.338 4.869 4.527 0.008 0.000 0.348 154 F C 1.249 177.069 175.800 0.034 0.000 1.102 154 F CA -0.994 57.015 58.000 0.014 0.000 1.196 154 F CB 0.540 39.572 39.000 0.053 0.000 1.144 154 F HN 0.457 nan 8.300 nan 0.000 0.541 155 N N 2.683 121.491 118.700 0.179 0.000 2.294 155 N HA -0.150 4.594 4.740 0.007 0.000 0.248 155 N C 1.138 176.750 175.510 0.170 0.000 1.242 155 N CA 0.466 53.597 53.050 0.136 0.000 0.848 155 N CB 0.501 39.058 38.487 0.116 0.000 1.084 155 N HN 0.856 nan 8.380 nan 0.000 0.457 156 E N 1.750 122.008 120.200 0.096 0.000 2.047 156 E HA -0.187 4.168 4.350 0.007 0.000 0.191 156 E C 1.136 177.766 176.600 0.050 0.000 0.987 156 E CA 1.960 58.398 56.400 0.063 0.000 0.799 156 E CB -0.038 29.681 29.700 0.033 0.000 0.752 156 E HN 0.852 nan 8.360 nan 0.000 0.449 157 T N -0.895 113.691 114.554 0.054 0.000 2.737 157 T HA -0.222 4.132 4.350 0.007 0.000 0.265 157 T C 1.899 176.616 174.700 0.029 0.000 1.038 157 T CA 1.312 63.430 62.100 0.030 0.000 1.144 157 T CB -1.013 67.871 68.868 0.027 0.000 0.866 157 T HN 0.296 nan 8.240 nan 0.000 0.434 158 Y N 2.379 122.666 120.300 -0.021 0.000 1.977 158 Y HA -0.295 4.259 4.550 0.007 0.000 0.264 158 Y C 2.799 178.671 175.900 -0.047 0.000 1.167 158 Y CA 2.010 60.091 58.100 -0.033 0.000 1.102 158 Y CB -0.864 37.593 38.460 -0.004 0.000 0.948 158 Y HN 0.237 nan 8.280 nan 0.000 0.489 159 Q N -0.273 119.486 119.800 -0.067 0.000 2.065 159 Q HA -0.295 4.050 4.340 0.007 0.000 0.213 159 Q C 1.851 177.722 176.000 -0.215 0.000 1.012 159 Q CA 2.163 57.871 55.803 -0.158 0.000 0.876 159 Q CB -0.412 28.322 28.738 -0.006 0.000 0.954 159 Q HN 0.636 nan 8.270 nan 0.000 0.413 160 D N -0.356 119.963 120.400 -0.136 0.000 2.348 160 D HA -0.038 4.606 4.640 0.007 0.000 0.216 160 D C 1.735 177.947 176.300 -0.146 0.000 0.970 160 D CA 0.643 54.569 54.000 -0.122 0.000 0.889 160 D CB 0.079 40.836 40.800 -0.073 0.000 0.912 160 D HN 0.340 nan 8.370 nan 0.000 0.524 161 I N 0.563 121.016 120.570 -0.194 0.000 2.339 161 I HA -0.185 3.990 4.170 0.007 0.000 0.245 161 I C 2.422 178.413 176.117 -0.209 0.000 1.096 161 I CA 0.440 61.626 61.300 -0.190 0.000 1.408 161 I CB -0.170 37.708 38.000 -0.203 0.000 1.092 161 I HN -0.153 nan 8.210 nan 0.000 0.423 162 S N 0.571 116.072 115.700 -0.332 0.000 2.365 162 S HA -0.315 4.159 4.470 0.007 0.000 0.221 162 S C 1.978 176.483 174.600 -0.158 0.000 1.037 162 S CA 2.046 60.077 58.200 -0.282 0.000 1.060 162 S CB -0.478 62.387 63.200 -0.558 0.000 0.974 162 S HN 0.472 nan 8.310 nan 0.000 0.427 163 E N 0.338 120.422 120.200 -0.193 0.000 2.110 163 E HA -0.176 4.179 4.350 0.007 0.000 0.193 163 E C 2.055 178.590 176.600 -0.108 0.000 0.988 163 E CA 0.944 57.259 56.400 -0.141 0.000 0.804 163 E CB -0.115 29.501 29.700 -0.140 0.000 0.745 163 E HN 0.362 nan 8.360 nan 0.000 0.458 164 L N -0.118 121.036 121.223 -0.116 0.000 2.034 164 L HA -0.094 4.251 4.340 0.007 0.000 0.203 164 L C 2.240 179.029 176.870 -0.135 0.000 1.074 164 L CA 1.171 55.949 54.840 -0.103 0.000 0.748 164 L CB -0.286 41.719 42.059 -0.089 0.000 0.905 164 L HN 0.013 nan 8.230 nan 0.000 0.439 165 V N -1.163 118.629 119.914 -0.203 0.000 2.358 165 V HA -0.241 3.883 4.120 0.007 0.000 0.246 165 V C 1.775 177.539 176.094 -0.550 0.000 1.047 165 V CA 1.844 63.906 62.300 -0.396 0.000 1.035 165 V CB -0.803 30.692 31.823 -0.546 0.000 0.658 165 V HN 0.482 nan 8.190 nan 0.000 0.452 166 Y N -0.202 120.022 120.300 -0.126 0.000 2.445 166 Y HA 0.524 5.079 4.550 0.007 0.000 0.247 166 Y C 1.845 177.680 175.900 -0.109 0.000 1.129 166 Y CA 0.251 58.277 58.100 -0.124 0.000 1.251 166 Y CB 0.392 38.742 38.460 -0.183 0.000 1.176 166 Y HN 0.284 nan 8.280 nan 0.000 0.522 167 G N 0.972 109.770 108.800 -0.004 0.000 2.160 167 G HA2 -0.184 3.780 3.960 0.007 0.000 0.244 167 G HA3 -0.184 3.780 3.960 0.007 0.000 0.244 167 G C 0.125 174.986 174.900 -0.063 0.000 1.022 167 G CA 0.091 45.171 45.100 -0.033 0.000 0.741 167 G HN 0.604 nan 8.290 nan 0.000 0.508 168 A N 0.460 123.223 122.820 -0.096 0.000 2.506 168 A HA 0.619 4.943 4.320 0.007 0.000 0.320 168 A C 0.774 178.208 177.584 -0.251 0.000 1.424 168 A CA -0.123 51.798 52.037 -0.192 0.000 1.044 168 A CB 0.257 19.124 19.000 -0.221 0.000 1.140 168 A HN 0.390 nan 8.150 nan 0.000 0.538 169 K N 1.362 121.602 120.400 -0.266 0.000 2.295 169 K HA 0.208 4.532 4.320 0.007 0.000 0.270 169 K C -0.503 175.873 176.600 -0.373 0.000 1.011 169 K CA -0.105 56.020 56.287 -0.271 0.000 0.953 169 K CB 0.913 33.270 32.500 -0.239 0.000 0.956 169 K HN 0.684 nan 8.250 nan 0.000 0.477 170 L N 3.920 124.956 121.223 -0.312 0.000 2.288 170 L HA 0.106 4.451 4.340 0.007 0.000 0.283 170 L C -0.136 176.538 176.870 -0.328 0.000 1.072 170 L CA -0.187 54.442 54.840 -0.353 0.000 0.862 170 L CB 0.568 42.458 42.059 -0.281 0.000 1.245 170 L HN 0.564 nan 8.230 nan 0.000 0.432 171 Q N 7.214 126.745 119.800 -0.449 0.000 2.307 171 Q HA 0.307 4.651 4.340 0.007 0.000 0.259 171 Q C -2.274 173.620 176.000 -0.178 0.000 0.998 171 Q CA -1.817 53.797 55.803 -0.317 0.000 0.923 171 Q CB 1.160 29.666 28.738 -0.388 0.000 1.196 171 Q HN 0.348 nan 8.270 nan 0.000 0.416 172 P HA 0.109 nan 4.420 nan 0.000 0.276 172 P C -0.988 176.247 177.300 -0.107 0.000 1.243 172 P CA 0.291 63.349 63.100 -0.071 0.000 0.768 172 P CB 0.730 32.412 31.700 -0.031 0.000 0.856 173 L N 2.303 123.401 121.223 -0.209 0.000 2.393 173 L HA 0.366 4.710 4.340 0.007 0.000 0.260 173 L C 0.103 176.704 176.870 -0.448 0.000 1.002 173 L CA -0.912 53.719 54.840 -0.348 0.000 0.818 173 L CB 2.498 44.220 42.059 -0.562 0.000 1.369 173 L HN 0.213 nan 8.230 nan 0.000 0.412 174 D N 0.994 121.202 120.400 -0.320 0.000 2.402 174 D HA 0.154 4.798 4.640 0.007 0.000 0.235 174 D C 0.450 176.629 176.300 -0.203 0.000 1.226 174 D CA 0.089 53.970 54.000 -0.199 0.000 0.918 174 D CB 0.471 41.215 40.800 -0.094 0.000 1.043 174 D HN 0.192 nan 8.370 nan 0.000 0.506 175 F N 2.803 122.772 119.950 0.032 0.000 2.270 175 F HA 0.040 4.571 4.527 0.007 0.000 0.295 175 F C 2.659 178.471 175.800 0.021 0.000 1.087 175 F CA 1.034 59.048 58.000 0.024 0.000 1.365 175 F CB -0.915 38.105 39.000 0.034 0.000 1.056 175 F HN 0.401 nan 8.300 nan 0.000 0.506 176 K N 0.697 121.208 120.400 0.186 0.000 1.987 176 K HA -0.192 4.132 4.320 0.007 0.000 0.216 176 K C 2.074 178.717 176.600 0.072 0.000 1.051 176 K CA 2.430 58.783 56.287 0.109 0.000 0.942 176 K CB -1.651 30.895 32.500 0.077 0.000 0.722 176 K HN 0.409 nan 8.250 nan 0.000 0.444 177 E N 1.053 121.280 120.200 0.045 0.000 2.022 177 E HA 0.016 4.371 4.350 0.007 0.000 0.190 177 E C 1.211 177.828 176.600 0.029 0.000 0.973 177 E CA 0.788 57.205 56.400 0.029 0.000 0.816 177 E CB -0.353 29.355 29.700 0.013 0.000 0.781 177 E HN 0.607 nan 8.360 nan 0.000 0.456 178 N N 0.384 119.093 118.700 0.015 0.000 3.229 178 N HA 0.518 5.263 4.740 0.007 0.000 0.275 178 N C 0.603 176.130 175.510 0.028 0.000 1.225 178 N CA 0.503 53.560 53.050 0.011 0.000 1.119 178 N CB 0.957 39.438 38.487 -0.010 0.000 1.392 178 N HN 0.484 nan 8.380 nan 0.000 0.520 179 A N 0.582 123.444 122.820 0.070 0.000 1.877 179 A HA -0.155 4.170 4.320 0.007 0.000 0.216 179 A C 1.930 179.575 177.584 0.102 0.000 1.186 179 A CA 1.242 53.360 52.037 0.135 0.000 0.620 179 A CB -0.186 18.891 19.000 0.127 0.000 0.822 179 A HN 0.409 nan 8.150 nan 0.000 0.443 180 E N -0.798 119.434 120.200 0.053 0.000 2.511 180 E HA -0.082 4.272 4.350 0.007 0.000 0.196 180 E C 1.800 178.406 176.600 0.009 0.000 1.066 180 E CA 0.982 57.398 56.400 0.027 0.000 0.871 180 E CB -0.024 29.686 29.700 0.017 0.000 0.863 180 E HN 0.691 nan 8.360 nan 0.000 0.520 181 Q N -1.545 118.257 119.800 0.003 0.000 2.392 181 Q HA 0.227 4.571 4.340 0.007 0.000 0.219 181 Q C 1.527 177.506 176.000 -0.035 0.000 0.895 181 Q CA 0.771 56.564 55.803 -0.016 0.000 0.929 181 Q CB 0.067 28.794 28.738 -0.018 0.000 1.077 181 Q HN 0.059 nan 8.270 nan 0.000 0.532 182 S N -0.618 115.060 115.700 -0.036 0.000 2.439 182 S HA 0.056 4.530 4.470 0.007 0.000 0.224 182 S C 2.104 176.675 174.600 -0.050 0.000 1.029 182 S CA 0.740 58.888 58.200 -0.087 0.000 0.946 182 S CB -0.020 63.067 63.200 -0.189 0.000 0.797 182 S HN 0.573 nan 8.310 nan 0.000 0.504 183 R N 1.332 121.844 120.500 0.020 0.000 2.091 183 R HA 0.184 4.528 4.340 0.007 0.000 0.238 183 R C 2.238 178.507 176.300 -0.051 0.000 1.136 183 R CA 1.835 57.933 56.100 -0.004 0.000 0.959 183 R CB -1.495 28.811 30.300 0.010 0.000 0.856 183 R HN 0.444 nan 8.270 nan 0.000 0.437 184 A N -0.105 122.691 122.820 -0.041 0.000 2.169 184 A HA 0.519 4.844 4.320 0.007 0.000 0.212 184 A C 2.583 180.143 177.584 -0.041 0.000 1.153 184 A CA 1.119 53.133 52.037 -0.039 0.000 0.756 184 A CB -0.300 18.684 19.000 -0.026 0.000 0.813 184 A HN 0.823 nan 8.150 nan 0.000 0.471 185 A N 0.131 122.913 122.820 -0.063 0.000 1.935 185 A HA 0.107 4.432 4.320 0.007 0.000 0.214 185 A C 1.978 179.516 177.584 -0.076 0.000 1.178 185 A CA 1.089 53.096 52.037 -0.050 0.000 0.640 185 A CB -0.416 18.545 19.000 -0.064 0.000 0.825 185 A HN 0.439 nan 8.150 nan 0.000 0.447 186 I N 0.219 120.638 120.570 -0.253 0.000 2.163 186 I HA -0.249 3.925 4.170 0.007 0.000 0.240 186 I C 2.172 178.259 176.117 -0.051 0.000 1.081 186 I CA 1.118 62.176 61.300 -0.404 0.000 1.353 186 I CB -0.528 37.117 38.000 -0.591 0.000 1.054 186 I HN 0.255 nan 8.210 nan 0.000 0.407 187 N N 1.166 119.836 118.700 -0.051 0.000 2.037 187 N HA -0.255 4.489 4.740 0.007 0.000 0.196 187 N C 1.839 177.356 175.510 0.012 0.000 1.034 187 N CA 1.460 54.502 53.050 -0.013 0.000 0.861 187 N CB -0.448 38.019 38.487 -0.034 0.000 1.039 187 N HN 0.161 nan 8.380 nan 0.000 0.427 188 K N 0.194 120.604 120.400 0.017 0.000 2.147 188 K HA -0.126 4.198 4.320 0.007 0.000 0.205 188 K C 1.849 178.490 176.600 0.068 0.000 1.049 188 K CA 0.806 57.107 56.287 0.024 0.000 0.936 188 K CB -0.561 31.951 32.500 0.020 0.000 0.722 188 K HN 0.340 nan 8.250 nan 0.000 0.446 189 W N -0.207 121.087 121.300 -0.010 0.000 2.379 189 W HA -0.139 4.526 4.660 0.008 0.000 0.307 189 W C 1.577 178.117 176.519 0.035 0.000 1.200 189 W CA 1.437 58.812 57.345 0.050 0.000 1.297 189 W CB -0.396 29.181 29.460 0.195 0.000 1.140 189 W HN -0.144 nan 8.180 nan 0.000 0.507 190 V N 0.482 120.438 119.914 0.071 0.000 2.255 190 V HA -0.377 3.748 4.120 0.007 0.000 0.247 190 V C 2.566 178.513 176.094 -0.245 0.000 1.051 190 V CA 2.324 64.532 62.300 -0.154 0.000 1.018 190 V CB -1.654 30.201 31.823 0.054 0.000 0.641 190 V HN 0.380 nan 8.190 nan 0.000 0.445 191 S N 0.532 116.150 115.700 -0.138 0.000 2.378 191 S HA -0.380 4.095 4.470 0.007 0.000 0.229 191 S C 2.112 176.589 174.600 -0.205 0.000 1.052 191 S CA 2.514 60.629 58.200 -0.142 0.000 1.084 191 S CB -0.783 62.364 63.200 -0.089 0.000 0.950 191 S HN 0.749 nan 8.310 nan 0.000 0.440 192 N N 0.644 119.198 118.700 -0.243 0.000 2.120 192 N HA -0.120 4.624 4.740 0.007 0.000 0.188 192 N C 1.474 176.764 175.510 -0.367 0.000 1.024 192 N CA 1.257 54.144 53.050 -0.273 0.000 0.852 192 N CB -0.303 38.039 38.487 -0.242 0.000 1.003 192 N HN 0.383 nan 8.380 nan 0.000 0.424 193 K N 0.043 120.129 120.400 -0.524 0.000 2.365 193 K HA -0.025 4.300 4.320 0.007 0.000 0.199 193 K C 1.106 177.487 176.600 -0.365 0.000 1.045 193 K CA 1.123 57.094 56.287 -0.527 0.000 0.962 193 K CB -0.131 31.850 32.500 -0.866 0.000 0.759 193 K HN 0.474 nan 8.250 nan 0.000 0.469 194 T N -1.564 112.813 114.554 -0.295 0.000 3.266 194 T HA 0.168 4.523 4.350 0.007 0.000 0.278 194 T C -0.093 174.449 174.700 -0.263 0.000 1.010 194 T CA -0.398 61.600 62.100 -0.169 0.000 0.909 194 T CB 0.242 69.108 68.868 -0.002 0.000 1.122 194 T HN 0.025 nan 8.240 nan 0.000 0.536 195 E N 0.492 120.453 120.200 -0.400 0.000 2.883 195 E HA -0.273 4.081 4.350 0.007 0.000 0.271 195 E C 1.202 177.672 176.600 -0.217 0.000 1.049 195 E CA 1.168 57.365 56.400 -0.337 0.000 0.817 195 E CB -1.996 27.443 29.700 -0.435 0.000 1.407 195 E HN 1.209 nan 8.360 nan 0.000 0.434 196 G N -0.356 108.326 108.800 -0.196 0.000 2.195 196 G HA2 -0.387 3.577 3.960 0.007 0.000 0.246 196 G HA3 -0.387 3.577 3.960 0.007 0.000 0.246 196 G C 1.017 175.785 174.900 -0.221 0.000 0.984 196 G CA 0.477 45.473 45.100 -0.173 0.000 0.633 196 G HN 0.219 nan 8.290 nan 0.000 0.525 197 R N 0.067 120.384 120.500 -0.304 0.000 2.062 197 R HA 0.211 4.556 4.340 0.007 0.000 0.226 197 R C 1.278 177.414 176.300 -0.274 0.000 1.125 197 R CA 0.977 56.746 56.100 -0.551 0.000 0.966 197 R CB -0.396 29.378 30.300 -0.877 0.000 0.861 197 R HN 0.458 nan 8.270 nan 0.000 0.433 198 I N 2.043 122.537 120.570 -0.127 0.000 2.307 198 I HA 0.165 4.339 4.170 0.007 0.000 0.289 198 I C 0.576 176.660 176.117 -0.055 0.000 1.021 198 I CA 0.187 61.464 61.300 -0.038 0.000 1.224 198 I CB 1.335 39.337 38.000 0.004 0.000 1.376 198 I HN 0.038 nan 8.210 nan 0.000 0.470 199 T N 2.727 117.259 114.554 -0.037 0.000 3.125 199 T HA 0.005 4.360 4.350 0.007 0.000 0.252 199 T C 0.908 175.592 174.700 -0.026 0.000 0.981 199 T CA 0.042 62.118 62.100 -0.039 0.000 1.069 199 T CB 0.312 69.154 68.868 -0.043 0.000 1.091 199 T HN 0.640 nan 8.240 nan 0.000 0.460 200 D N 3.818 124.208 120.400 -0.018 0.000 2.519 200 D HA 0.094 4.738 4.640 0.007 0.000 0.238 200 D C 1.593 177.868 176.300 -0.042 0.000 1.192 200 D CA 0.038 54.021 54.000 -0.029 0.000 0.835 200 D CB -0.271 40.518 40.800 -0.018 0.000 0.975 200 D HN 0.220 nan 8.370 nan 0.000 0.490 201 V N 0.657 120.556 119.914 -0.025 0.000 2.225 201 V HA -0.286 3.838 4.120 0.007 0.000 0.252 201 V C 1.604 177.660 176.094 -0.064 0.000 1.055 201 V CA 1.269 63.565 62.300 -0.007 0.000 1.032 201 V CB -0.912 30.930 31.823 0.031 0.000 0.655 201 V HN 0.306 nan 8.190 nan 0.000 0.458 202 I N 3.196 123.702 120.570 -0.108 0.000 2.352 202 I HA 0.277 4.451 4.170 0.007 0.000 0.290 202 I C -2.214 173.668 176.117 -0.391 0.000 1.036 202 I CA -1.954 59.161 61.300 -0.309 0.000 1.336 202 I CB 0.741 38.679 38.000 -0.103 0.000 1.407 202 I HN 0.199 nan 8.210 nan 0.000 0.497 203 P HA 0.016 nan 4.420 nan 0.000 0.266 203 P C 0.736 177.889 177.300 -0.244 0.000 1.195 203 P CA 0.175 63.043 63.100 -0.387 0.000 0.768 203 P CB 0.828 32.264 31.700 -0.441 0.000 0.838 204 S N 2.447 118.066 115.700 -0.136 0.000 2.407 204 S HA -0.284 4.190 4.470 0.007 0.000 0.244 204 S C 1.590 176.152 174.600 -0.064 0.000 1.077 204 S CA 2.425 60.575 58.200 -0.082 0.000 1.159 204 S CB -0.740 62.431 63.200 -0.049 0.000 1.045 204 S HN 0.797 nan 8.310 nan 0.000 0.438 205 E N -0.930 119.239 120.200 -0.052 0.000 2.511 205 E HA 0.690 5.044 4.350 0.007 0.000 0.214 205 E C 0.665 177.266 176.600 0.001 0.000 1.062 205 E CA 0.484 56.874 56.400 -0.017 0.000 1.213 205 E CB -0.208 29.492 29.700 -0.001 0.000 1.214 205 E HN 0.565 nan 8.360 nan 0.000 0.441 206 A N -0.014 122.804 122.820 -0.004 0.000 2.308 206 A HA 0.467 4.792 4.320 0.007 0.000 0.217 206 A C 0.782 178.396 177.584 0.051 0.000 1.216 206 A CA 0.059 52.137 52.037 0.068 0.000 0.864 206 A CB -0.044 19.070 19.000 0.191 0.000 0.902 206 A HN 0.458 nan 8.150 nan 0.000 0.499 207 I N 2.184 122.762 120.570 0.012 0.000 2.359 207 I HA 0.207 4.381 4.170 0.007 0.000 0.284 207 I C -0.101 176.017 176.117 0.002 0.000 1.018 207 I CA -0.791 60.489 61.300 -0.034 0.000 1.173 207 I CB 1.115 39.092 38.000 -0.038 0.000 1.326 207 I HN 0.410 nan 8.210 nan 0.000 0.462 208 N N 4.886 123.582 118.700 -0.007 0.000 2.786 208 N HA 0.227 4.971 4.740 0.007 0.000 0.315 208 N C 0.607 176.150 175.510 0.055 0.000 1.359 208 N CA -0.354 52.714 53.050 0.031 0.000 0.846 208 N CB 0.282 38.789 38.487 0.033 0.000 1.117 208 N HN 0.365 nan 8.380 nan 0.000 0.541 209 E N -0.589 119.648 120.200 0.061 0.000 2.158 209 E HA 0.026 4.381 4.350 0.007 0.000 0.191 209 E C 1.684 178.330 176.600 0.076 0.000 0.982 209 E CA 0.781 57.228 56.400 0.079 0.000 0.823 209 E CB -0.228 29.508 29.700 0.059 0.000 0.766 209 E HN 0.467 nan 8.360 nan 0.000 0.468 210 L N 0.945 122.198 121.223 0.050 0.000 2.341 210 L HA 0.037 4.382 4.340 0.007 0.000 0.214 210 L C 1.051 177.928 176.870 0.011 0.000 1.115 210 L CA 0.235 55.102 54.840 0.045 0.000 0.820 210 L CB -0.777 41.317 42.059 0.058 0.000 0.944 210 L HN -0.155 nan 8.230 nan 0.000 0.452 211 T N 0.841 115.356 114.554 -0.064 0.000 2.800 211 T HA 0.005 4.360 4.350 0.007 0.000 0.283 211 T C 1.305 175.879 174.700 -0.210 0.000 0.999 211 T CA 0.011 61.960 62.100 -0.251 0.000 1.176 211 T CB 1.598 70.149 68.868 -0.528 0.000 0.973 211 T HN -0.044 nan 8.240 nan 0.000 0.519 212 V N 3.332 123.164 119.914 -0.136 0.000 2.581 212 V HA 0.303 4.428 4.120 0.007 0.000 0.240 212 V C 0.360 176.571 176.094 0.194 0.000 1.054 212 V CA 0.486 62.846 62.300 0.100 0.000 1.076 212 V CB -0.057 31.823 31.823 0.096 0.000 0.748 212 V HN 0.643 nan 8.190 nan 0.000 0.474 213 L N -0.333 120.859 121.223 -0.052 0.000 2.466 213 L HA 0.691 5.035 4.340 0.007 0.000 0.258 213 L C -1.423 175.370 176.870 -0.128 0.000 0.973 213 L CA -0.400 54.436 54.840 -0.008 0.000 0.826 213 L CB 2.366 44.415 42.059 -0.016 0.000 1.372 213 L HN -0.110 nan 8.230 nan 0.000 0.409 214 V N 5.167 125.088 119.914 0.011 0.000 2.447 214 V HA 0.461 4.585 4.120 0.007 0.000 0.292 214 V C -0.668 175.471 176.094 0.075 0.000 1.021 214 V CA -0.465 61.846 62.300 0.018 0.000 0.850 214 V CB 1.370 33.239 31.823 0.078 0.000 1.005 214 V HN 0.550 nan 8.190 nan 0.000 0.426 215 L N 5.692 126.880 121.223 -0.059 0.000 2.276 215 L HA 0.656 5.000 4.340 0.007 0.000 0.286 215 L C -0.112 176.721 176.870 -0.062 0.000 1.061 215 L CA -0.036 54.740 54.840 -0.107 0.000 0.807 215 L CB 1.486 43.413 42.059 -0.220 0.000 1.177 215 L HN 0.378 nan 8.230 nan 0.000 0.429 216 V N 2.555 122.466 119.914 -0.006 0.000 2.735 216 V HA 0.561 4.686 4.120 0.007 0.000 0.310 216 V C -0.480 175.668 176.094 0.089 0.000 1.061 216 V CA -0.688 61.675 62.300 0.105 0.000 0.913 216 V CB 2.183 34.206 31.823 0.333 0.000 1.005 216 V HN 0.797 nan 8.190 nan 0.000 0.428 217 N N 1.521 120.278 118.700 0.094 0.000 2.292 217 N HA 0.649 5.394 4.740 0.007 0.000 0.303 217 N C -1.086 174.491 175.510 0.112 0.000 1.140 217 N CA -0.208 52.890 53.050 0.080 0.000 0.788 217 N CB 2.444 40.941 38.487 0.017 0.000 1.361 217 N HN 0.656 nan 8.380 nan 0.000 0.489 218 T N 1.852 116.449 114.554 0.072 0.000 2.991 218 T HA 0.571 4.926 4.350 0.007 0.000 0.303 218 T C -0.825 173.884 174.700 0.015 0.000 1.015 218 T CA -0.311 61.807 62.100 0.030 0.000 1.007 218 T CB 0.495 69.327 68.868 -0.060 0.000 1.034 218 T HN 0.354 nan 8.240 nan 0.000 0.446 219 I N 3.265 123.893 120.570 0.096 0.000 2.545 219 I HA 0.541 4.715 4.170 0.007 0.000 0.292 219 I C -1.433 174.892 176.117 0.347 0.000 1.040 219 I CA -0.970 60.428 61.300 0.164 0.000 1.068 219 I CB 2.073 40.157 38.000 0.140 0.000 1.251 219 I HN 0.623 nan 8.210 nan 0.000 0.424 220 Y N 7.113 127.554 120.300 0.235 0.000 2.386 220 Y HA 0.596 5.150 4.550 0.008 0.000 0.334 220 Y C -1.756 174.347 175.900 0.339 0.000 1.002 220 Y CA -0.933 57.319 58.100 0.254 0.000 1.068 220 Y CB 1.573 40.080 38.460 0.077 0.000 1.203 220 Y HN 0.465 nan 8.280 nan 0.000 0.443 221 F N 6.416 126.147 119.950 -0.365 0.000 2.561 221 F HA 0.713 5.244 4.527 0.007 0.000 0.321 221 F C -1.582 173.891 175.800 -0.546 0.000 1.065 221 F CA -0.843 57.003 58.000 -0.255 0.000 0.934 221 F CB 1.673 40.682 39.000 0.015 0.000 1.215 221 F HN 0.459 nan 8.300 nan 0.000 0.471 222 K N 3.624 123.173 120.400 -1.418 0.000 2.651 222 K HA 0.519 4.844 4.320 0.007 0.000 0.259 222 K C -1.420 174.347 176.600 -1.388 0.000 1.017 222 K CA -0.478 55.107 56.287 -1.170 0.000 0.897 222 K CB 1.157 33.384 32.500 -0.454 0.000 1.262 222 K HN 0.973 nan 8.250 nan 0.000 0.460 223 G N 3.127 111.031 108.800 -1.493 0.000 2.537 223 G HA2 0.662 4.627 3.960 0.007 0.000 0.323 223 G HA3 0.662 4.627 3.960 0.007 0.000 0.323 223 G C -1.130 173.615 174.900 -0.258 0.000 1.207 223 G CA -0.832 43.762 45.100 -0.844 0.000 0.976 223 G HN 0.419 nan 8.290 nan 0.000 0.487 224 L N 0.008 121.255 121.223 0.039 0.000 2.341 224 L HA 0.377 4.721 4.340 0.007 0.000 0.278 224 L C -0.495 176.516 176.870 0.235 0.000 1.005 224 L CA -0.808 54.070 54.840 0.064 0.000 0.818 224 L CB 2.054 44.150 42.059 0.061 0.000 1.259 224 L HN 0.634 nan 8.230 nan 0.000 0.418 225 W N 2.932 124.385 121.300 0.255 0.000 2.209 225 W HA -0.017 4.650 4.660 0.011 0.000 0.344 225 W C 1.523 178.079 176.519 0.062 0.000 1.285 225 W CA -0.111 57.286 57.345 0.087 0.000 1.267 225 W CB 0.721 30.216 29.460 0.058 0.000 1.167 225 W HN 0.604 nan 8.180 nan 0.000 0.574 226 K N 1.092 121.674 120.400 0.304 0.000 2.025 226 K HA -0.136 4.189 4.320 0.007 0.000 0.207 226 K C 0.622 177.268 176.600 0.077 0.000 1.049 226 K CA 1.504 57.881 56.287 0.150 0.000 0.933 226 K CB -0.121 32.429 32.500 0.084 0.000 0.714 226 K HN 0.393 nan 8.250 nan 0.000 0.438 227 S N -0.022 115.694 115.700 0.026 0.000 2.622 227 S HA 0.467 4.941 4.470 0.007 0.000 0.283 227 S C -0.365 174.175 174.600 -0.100 0.000 1.197 227 S CA -0.975 57.187 58.200 -0.064 0.000 1.146 227 S CB 1.391 64.472 63.200 -0.199 0.000 1.007 227 S HN 0.289 nan 8.310 nan 0.000 0.478 228 K N 1.972 122.393 120.400 0.035 0.000 2.234 228 K HA 0.561 4.886 4.320 0.007 0.000 0.251 228 K C -0.488 176.044 176.600 -0.113 0.000 1.011 228 K CA -0.052 56.295 56.287 0.100 0.000 0.889 228 K CB -0.158 32.508 32.500 0.277 0.000 1.011 228 K HN 0.617 nan 8.250 nan 0.000 0.505 229 F N 0.800 120.777 119.950 0.045 0.000 2.408 229 F HA 0.313 4.843 4.527 0.006 0.000 0.344 229 F C 1.095 176.923 175.800 0.047 0.000 1.112 229 F CA -0.612 57.384 58.000 -0.007 0.000 1.096 229 F CB 1.695 40.679 39.000 -0.027 0.000 1.129 229 F HN 0.501 nan 8.300 nan 0.000 0.486 230 S N 3.070 118.888 115.700 0.196 0.000 2.549 230 S HA 0.201 4.675 4.470 0.007 0.000 0.279 230 S C -2.015 172.686 174.600 0.168 0.000 1.321 230 S CA -1.069 57.224 58.200 0.155 0.000 1.054 230 S CB 1.076 64.342 63.200 0.109 0.000 0.899 230 S HN 0.399 nan 8.310 nan 0.000 0.497 231 P HA -0.059 nan 4.420 nan 0.000 0.221 231 P C 1.214 178.571 177.300 0.095 0.000 1.150 231 P CA 0.866 64.031 63.100 0.109 0.000 0.800 231 P CB 0.081 31.835 31.700 0.090 0.000 0.787 232 E N -0.068 120.187 120.200 0.092 0.000 2.070 232 E HA -0.184 4.171 4.350 0.007 0.000 0.197 232 E C 1.265 177.919 176.600 0.090 0.000 1.004 232 E CA 1.033 57.481 56.400 0.080 0.000 0.805 232 E CB -0.464 29.281 29.700 0.076 0.000 0.744 232 E HN 0.380 nan 8.360 nan 0.000 0.451 233 N N 0.564 119.342 118.700 0.131 0.000 2.461 233 N HA -0.030 4.715 4.740 0.007 0.000 0.188 233 N C -0.133 175.470 175.510 0.155 0.000 1.134 233 N CA 0.387 53.533 53.050 0.161 0.000 0.878 233 N CB 0.390 39.066 38.487 0.316 0.000 0.972 233 N HN -0.030 nan 8.380 nan 0.000 0.456 234 T N 1.690 116.316 114.554 0.120 0.000 2.761 234 T HA 0.309 4.663 4.350 0.007 0.000 0.296 234 T C 0.342 175.083 174.700 0.069 0.000 0.934 234 T CA -0.094 62.062 62.100 0.093 0.000 1.091 234 T CB 1.016 69.924 68.868 0.066 0.000 0.896 234 T HN -0.008 nan 8.240 nan 0.000 0.515 235 R N 2.186 122.726 120.500 0.067 0.000 2.621 235 R HA 0.368 4.712 4.340 0.007 0.000 0.292 235 R C -0.381 175.945 176.300 0.043 0.000 0.969 235 R CA -0.755 55.373 56.100 0.047 0.000 0.887 235 R CB 1.231 31.552 30.300 0.036 0.000 1.180 235 R HN 0.434 nan 8.270 nan 0.000 0.450 236 K N 2.645 123.066 120.400 0.036 0.000 2.322 236 K HA 0.098 4.422 4.320 0.007 0.000 0.283 236 K C -0.211 176.412 176.600 0.038 0.000 1.042 236 K CA -0.025 56.284 56.287 0.037 0.000 0.958 236 K CB 1.056 33.575 32.500 0.031 0.000 0.984 236 K HN 0.682 nan 8.250 nan 0.000 0.473 237 E N 3.312 123.542 120.200 0.050 0.000 2.369 237 E HA 0.326 4.681 4.350 0.007 0.000 0.270 237 E C -0.938 175.712 176.600 0.084 0.000 0.909 237 E CA -0.993 55.443 56.400 0.060 0.000 0.775 237 E CB 1.154 30.887 29.700 0.056 0.000 1.270 237 E HN 0.460 nan 8.360 nan 0.000 0.445 238 L N 0.738 122.018 121.223 0.094 0.000 2.305 238 L HA 0.588 4.933 4.340 0.007 0.000 0.281 238 L C -0.592 176.379 176.870 0.170 0.000 1.085 238 L CA -0.877 54.009 54.840 0.077 0.000 0.813 238 L CB 0.328 42.360 42.059 -0.046 0.000 1.157 238 L HN 0.482 nan 8.230 nan 0.000 0.436 239 F N 3.088 123.024 119.950 -0.024 0.000 2.421 239 F HA 0.537 5.068 4.527 0.006 0.000 0.337 239 F C -0.938 174.844 175.800 -0.030 0.000 1.105 239 F CA -0.434 57.592 58.000 0.043 0.000 1.049 239 F CB 1.098 40.111 39.000 0.022 0.000 1.139 239 F HN 0.307 nan 8.300 nan 0.000 0.479 240 Y N 5.194 125.242 120.300 -0.420 0.000 2.356 240 Y HA 0.359 4.914 4.550 0.008 0.000 0.334 240 Y C -0.163 175.579 175.900 -0.263 0.000 0.958 240 Y CA -0.944 57.021 58.100 -0.224 0.000 1.196 240 Y CB 1.119 39.464 38.460 -0.192 0.000 1.137 240 Y HN 0.415 nan 8.280 nan 0.000 0.485 241 K N 1.490 121.952 120.400 0.104 0.000 2.202 241 K HA 0.461 4.786 4.320 0.007 0.000 0.264 241 K C 0.915 177.576 176.600 0.102 0.000 1.010 241 K CA 0.109 56.492 56.287 0.160 0.000 0.940 241 K CB 1.087 33.741 32.500 0.257 0.000 0.983 241 K HN 0.767 nan 8.250 nan 0.000 0.475 242 A N 2.666 125.538 122.820 0.087 0.000 1.917 242 A HA -0.258 4.067 4.320 0.007 0.000 0.219 242 A C 1.505 179.128 177.584 0.065 0.000 1.182 242 A CA 1.869 53.941 52.037 0.058 0.000 0.633 242 A CB -0.533 18.496 19.000 0.049 0.000 0.819 242 A HN 0.921 nan 8.150 nan 0.000 0.448 243 D N -1.076 119.376 120.400 0.087 0.000 2.303 243 D HA -0.191 4.454 4.640 0.007 0.000 0.190 243 D C 1.470 177.809 176.300 0.064 0.000 1.011 243 D CA 2.610 56.657 54.000 0.079 0.000 0.860 243 D CB -0.375 40.486 40.800 0.101 0.000 0.961 243 D HN 0.827 nan 8.370 nan 0.000 0.453 244 G N 0.305 109.151 108.800 0.077 0.000 2.407 244 G HA2 -0.096 3.868 3.960 0.007 0.000 0.210 244 G HA3 -0.096 3.868 3.960 0.007 0.000 0.210 244 G C -0.226 174.726 174.900 0.087 0.000 1.015 244 G CA -0.179 44.969 45.100 0.079 0.000 0.807 244 G HN 0.343 nan 8.290 nan 0.000 0.539 245 E N 0.269 120.514 120.200 0.076 0.000 2.259 245 E HA 0.773 5.127 4.350 0.007 0.000 0.257 245 E C 0.143 176.721 176.600 -0.037 0.000 0.998 245 E CA -0.406 56.011 56.400 0.029 0.000 0.866 245 E CB 1.671 31.387 29.700 0.028 0.000 1.220 245 E HN 0.399 nan 8.360 nan 0.000 0.415 246 S N -0.682 114.934 115.700 -0.140 0.000 2.671 246 S HA 0.811 5.285 4.470 0.007 0.000 0.299 246 S C -0.643 173.891 174.600 -0.111 0.000 1.116 246 S CA -0.854 57.156 58.200 -0.317 0.000 0.912 246 S CB 1.097 63.896 63.200 -0.668 0.000 1.130 246 S HN 0.818 nan 8.310 nan 0.000 0.501 247 c N -0.488 118.073 118.600 -0.064 0.000 3.241 247 c HA 0.846 5.421 4.570 0.007 0.000 0.348 247 c C 0.055 174.167 174.090 0.037 0.000 1.180 247 c CA -0.627 55.716 56.329 0.023 0.000 1.273 247 c CB 0.679 43.251 42.510 0.104 0.000 1.620 247 c HN 1.166 nan 8.230 nan 0.000 0.510 248 S N 1.383 117.099 115.700 0.027 0.000 2.585 248 S HA 0.703 5.178 4.470 0.007 0.000 0.273 248 S C -0.006 174.624 174.600 0.050 0.000 1.339 248 S CA 0.500 58.722 58.200 0.037 0.000 1.028 248 S CB 0.658 63.873 63.200 0.024 0.000 0.906 248 S HN 2.497 nan 8.310 nan 0.000 0.528 249 A N 2.697 125.553 122.820 0.059 0.000 2.427 249 A HA 0.636 4.960 4.320 0.007 0.000 0.298 249 A C -0.466 177.144 177.584 0.044 0.000 1.036 249 A CA -0.714 51.347 52.037 0.040 0.000 0.701 249 A CB 1.650 20.687 19.000 0.060 0.000 1.250 249 A HN 0.746 nan 8.150 nan 0.000 0.412 250 S N 3.274 118.997 115.700 0.037 0.000 2.399 250 S HA 0.389 4.863 4.470 0.007 0.000 0.301 250 S C 0.034 174.658 174.600 0.039 0.000 1.093 250 S CA -0.304 57.920 58.200 0.040 0.000 1.077 250 S CB 0.026 63.248 63.200 0.037 0.000 0.980 250 S HN 0.635 nan 8.310 nan 0.000 0.494 251 M N 4.006 123.635 119.600 0.048 0.000 2.233 251 M HA 0.415 4.900 4.480 0.007 0.000 0.355 251 M C -0.005 176.330 176.300 0.060 0.000 1.191 251 M CA 0.129 55.463 55.300 0.057 0.000 1.101 251 M CB 1.050 33.702 32.600 0.086 0.000 1.592 251 M HN 0.514 nan 8.290 nan 0.000 0.461 252 M N 2.111 121.706 119.600 -0.009 0.000 2.527 252 M HA 0.470 4.954 4.480 0.007 0.000 0.283 252 M C -0.980 175.406 176.300 0.144 0.000 1.188 252 M CA -0.601 54.664 55.300 -0.058 0.000 0.941 252 M CB 1.442 33.717 32.600 -0.541 0.000 1.498 252 M HN 0.563 nan 8.290 nan 0.000 0.510 253 Y N 0.592 120.951 120.300 0.098 0.000 2.592 253 Y HA 0.482 5.034 4.550 0.004 0.000 0.334 253 Y C -1.766 174.193 175.900 0.098 0.000 1.136 253 Y CA -0.661 57.432 58.100 -0.012 0.000 1.042 253 Y CB 1.570 39.998 38.460 -0.053 0.000 1.325 253 Y HN 0.746 nan 8.280 nan 0.000 0.457 254 Q N 2.841 121.909 119.800 -1.220 0.000 2.791 254 Q HA 0.368 4.712 4.340 0.007 0.000 0.280 254 Q C -2.271 173.220 176.000 -0.847 0.000 0.928 254 Q CA -1.099 54.123 55.803 -0.968 0.000 0.819 254 Q CB 1.862 30.265 28.738 -0.558 0.000 1.552 254 Q HN 0.755 nan 8.270 nan 0.000 0.410 255 E N 0.196 120.093 120.200 -0.504 0.000 2.238 255 E HA 0.812 5.167 4.350 0.007 0.000 0.267 255 E C -0.899 175.629 176.600 -0.119 0.000 0.887 255 E CA -0.521 55.725 56.400 -0.257 0.000 0.769 255 E CB 1.940 31.548 29.700 -0.154 0.000 1.187 255 E HN 0.898 nan 8.360 nan 0.000 0.416 256 G N 2.297 111.089 108.800 -0.015 0.000 2.342 256 G HA2 0.170 4.135 3.960 0.007 0.000 0.297 256 G HA3 0.170 4.135 3.960 0.007 0.000 0.297 256 G C -1.577 173.277 174.900 -0.076 0.000 1.313 256 G CA -0.954 44.103 45.100 -0.072 0.000 0.830 256 G HN 0.399 nan 8.290 nan 0.000 0.506 257 K N 0.378 120.608 120.400 -0.284 0.000 2.284 257 K HA 0.562 4.886 4.320 0.007 0.000 0.287 257 K C -1.390 174.939 176.600 -0.452 0.000 1.081 257 K CA 0.040 56.182 56.287 -0.241 0.000 0.910 257 K CB 0.906 33.289 32.500 -0.196 0.000 1.088 257 K HN 0.239 nan 8.250 nan 0.000 0.478 258 F N 0.631 120.541 119.950 -0.067 0.000 2.603 258 F HA 0.391 4.920 4.527 0.004 0.000 0.317 258 F C 0.429 176.241 175.800 0.019 0.000 1.066 258 F CA -1.147 56.827 58.000 -0.042 0.000 0.941 258 F CB 1.634 40.593 39.000 -0.069 0.000 1.291 258 F HN 0.169 nan 8.300 nan 0.000 0.472 259 R N 1.790 122.438 120.500 0.248 0.000 2.242 259 R HA 0.313 4.658 4.340 0.007 0.000 0.334 259 R C -1.515 174.921 176.300 0.227 0.000 1.071 259 R CA -0.285 55.923 56.100 0.181 0.000 0.922 259 R CB 0.575 30.951 30.300 0.125 0.000 1.023 259 R HN 0.618 nan 8.270 nan 0.000 0.458 260 Y N 1.868 122.201 120.300 0.054 0.000 2.609 260 Y HA 0.615 5.162 4.550 -0.005 0.000 0.342 260 Y C -1.188 174.709 175.900 -0.006 0.000 1.058 260 Y CA -1.334 56.774 58.100 0.014 0.000 1.055 260 Y CB 1.962 40.426 38.460 0.006 0.000 1.292 260 Y HN 0.446 nan 8.280 nan 0.000 0.476 261 R N 2.629 122.559 120.500 -0.950 0.000 2.579 261 R HA 0.357 4.702 4.340 0.007 0.000 0.260 261 R C -2.084 173.682 176.300 -0.891 0.000 1.103 261 R CA -0.682 54.998 56.100 -0.700 0.000 0.942 261 R CB 1.259 31.377 30.300 -0.304 0.000 1.251 261 R HN 0.796 nan 8.270 nan 0.000 0.450 262 R N 4.544 124.731 120.500 -0.522 0.000 2.790 262 R HA 0.313 4.657 4.340 0.007 0.000 0.274 262 R C -0.332 175.837 176.300 -0.219 0.000 1.334 262 R CA -0.397 55.502 56.100 -0.334 0.000 1.543 262 R CB 0.171 30.410 30.300 -0.102 0.000 1.154 262 R HN 0.504 nan 8.270 nan 0.000 0.601 263 V N 1.314 121.053 119.914 -0.291 0.000 3.681 263 V HA 0.132 4.256 4.120 0.007 0.000 0.298 263 V C 1.139 177.165 176.094 -0.114 0.000 1.097 263 V CA -0.520 61.655 62.300 -0.209 0.000 1.125 263 V CB 0.118 31.731 31.823 -0.349 0.000 1.140 263 V HN 0.688 nan 8.190 nan 0.000 0.476 264 A N -0.057 122.750 122.820 -0.022 0.000 2.603 264 A HA 0.174 4.498 4.320 0.007 0.000 0.235 264 A C 0.965 178.549 177.584 0.001 0.000 1.035 264 A CA 0.944 52.991 52.037 0.018 0.000 0.755 264 A CB -0.970 18.075 19.000 0.075 0.000 0.954 264 A HN 1.280 nan 8.150 nan 0.000 0.511 265 E N 0.309 120.509 120.200 0.000 0.000 2.868 265 E HA -0.184 4.170 4.350 0.007 0.000 0.278 265 E C 0.761 177.346 176.600 -0.025 0.000 1.009 265 E CA 1.234 57.632 56.400 -0.003 0.000 0.856 265 E CB -1.747 27.962 29.700 0.015 0.000 1.428 265 E HN 2.629 nan 8.360 nan 0.000 0.423 266 G N 0.453 109.228 108.800 -0.041 0.000 2.350 266 G HA2 -0.320 3.645 3.960 0.007 0.000 0.298 266 G HA3 -0.320 3.645 3.960 0.007 0.000 0.298 266 G C 0.052 174.904 174.900 -0.081 0.000 1.037 266 G CA 0.836 45.905 45.100 -0.051 0.000 1.074 266 G HN 0.269 nan 8.290 nan 0.000 0.511 267 T N 0.472 114.940 114.554 -0.144 0.000 2.829 267 T HA 0.553 4.908 4.350 0.007 0.000 0.282 267 T C 0.323 174.849 174.700 -0.290 0.000 0.990 267 T CA -0.276 61.699 62.100 -0.210 0.000 1.028 267 T CB 1.379 70.068 68.868 -0.299 0.000 0.951 267 T HN 0.450 nan 8.240 nan 0.000 0.460 268 Q N 1.621 121.280 119.800 -0.235 0.000 2.293 268 Q HA 0.592 4.937 4.340 0.007 0.000 0.261 268 Q C -1.046 174.775 176.000 -0.298 0.000 0.960 268 Q CA -0.770 54.873 55.803 -0.266 0.000 0.882 268 Q CB 1.996 30.720 28.738 -0.024 0.000 1.275 268 Q HN 0.352 nan 8.270 nan 0.000 0.445 269 V N 4.099 123.762 119.914 -0.417 0.000 2.304 269 V HA 0.284 4.409 4.120 0.007 0.000 0.278 269 V C -0.935 175.078 176.094 -0.135 0.000 1.018 269 V CA -0.662 61.477 62.300 -0.267 0.000 0.814 269 V CB 0.990 32.614 31.823 -0.330 0.000 1.021 269 V HN 0.547 nan 8.190 nan 0.000 0.440 270 L N 4.257 125.487 121.223 0.012 0.000 2.317 270 L HA 0.674 5.018 4.340 0.007 0.000 0.281 270 L C -0.182 176.741 176.870 0.090 0.000 1.024 270 L CA -0.021 54.872 54.840 0.088 0.000 0.810 270 L CB 1.692 43.786 42.059 0.058 0.000 1.240 270 L HN 0.748 nan 8.230 nan 0.000 0.427 271 E N 5.185 125.460 120.200 0.125 0.000 2.129 271 E HA 0.453 4.808 4.350 0.007 0.000 0.268 271 E C -1.688 175.035 176.600 0.206 0.000 0.900 271 E CA -0.552 55.945 56.400 0.161 0.000 0.755 271 E CB 0.887 30.685 29.700 0.163 0.000 1.117 271 E HN 0.751 nan 8.360 nan 0.000 0.410 272 L N 7.334 128.651 121.223 0.157 0.000 2.283 272 L HA 0.475 4.820 4.340 0.007 0.000 0.281 272 L C -2.110 174.861 176.870 0.169 0.000 1.033 272 L CA -2.128 52.804 54.840 0.153 0.000 0.848 272 L CB 0.829 42.787 42.059 -0.169 0.000 1.226 272 L HN 0.427 nan 8.230 nan 0.000 0.429 273 P HA 0.258 nan 4.420 nan 0.000 0.276 273 P C -0.917 176.445 177.300 0.102 0.000 1.244 273 P CA -0.208 62.986 63.100 0.156 0.000 0.801 273 P CB 0.885 32.674 31.700 0.149 0.000 1.006 274 F N -0.257 119.876 119.950 0.307 0.000 2.440 274 F HA 0.372 4.905 4.527 0.009 0.000 0.328 274 F C 1.399 177.307 175.800 0.181 0.000 1.070 274 F CA -0.892 57.263 58.000 0.259 0.000 1.011 274 F CB 0.803 39.950 39.000 0.245 0.000 1.226 274 F HN 0.085 nan 8.300 nan 0.000 0.491 275 K N 1.115 121.717 120.400 0.336 0.000 2.405 275 K HA 0.224 4.548 4.320 0.007 0.000 0.273 275 K C 0.761 177.472 176.600 0.185 0.000 1.116 275 K CA 1.354 57.763 56.287 0.202 0.000 1.155 275 K CB -0.478 32.114 32.500 0.152 0.000 0.858 275 K HN 0.911 nan 8.250 nan 0.000 0.477 276 G N 3.078 111.966 108.800 0.148 0.000 2.391 276 G HA2 -0.240 3.724 3.960 0.007 0.000 0.204 276 G HA3 -0.240 3.724 3.960 0.007 0.000 0.204 276 G C 0.132 175.110 174.900 0.130 0.000 1.012 276 G CA -0.010 45.166 45.100 0.127 0.000 0.651 276 G HN 0.776 nan 8.290 nan 0.000 0.494 277 D N 0.661 121.162 120.400 0.169 0.000 3.077 277 D HA -0.148 4.496 4.640 0.007 0.000 0.212 277 D C 1.173 177.565 176.300 0.154 0.000 1.125 277 D CA 1.791 55.885 54.000 0.157 0.000 0.970 277 D CB -0.840 40.022 40.800 0.105 0.000 1.110 277 D HN 0.693 nan 8.370 nan 0.000 0.419 278 D N 0.029 120.528 120.400 0.166 0.000 2.201 278 D HA 0.014 4.659 4.640 0.007 0.000 0.209 278 D C 0.855 177.252 176.300 0.163 0.000 0.961 278 D CA 0.445 54.528 54.000 0.139 0.000 0.861 278 D CB 0.254 41.125 40.800 0.117 0.000 0.997 278 D HN 0.330 nan 8.370 nan 0.000 0.486 279 I N 1.265 121.975 120.570 0.233 0.000 2.406 279 I HA 0.281 4.455 4.170 0.007 0.000 0.290 279 I C -0.390 176.020 176.117 0.488 0.000 0.999 279 I CA -0.525 60.931 61.300 0.259 0.000 1.124 279 I CB 2.098 40.205 38.000 0.177 0.000 1.289 279 I HN -0.073 nan 8.210 nan 0.000 0.441 280 T N 3.186 117.994 114.554 0.423 0.000 2.893 280 T HA 0.621 4.975 4.350 0.007 0.000 0.291 280 T C -0.553 174.428 174.700 0.469 0.000 1.028 280 T CA -0.874 61.497 62.100 0.453 0.000 0.995 280 T CB 2.040 71.071 68.868 0.272 0.000 1.051 280 T HN 0.530 nan 8.240 nan 0.000 0.470 281 M N 2.645 122.521 119.600 0.459 0.000 2.277 281 M HA 0.649 5.134 4.480 0.007 0.000 0.350 281 M C -1.616 174.893 176.300 0.349 0.000 1.180 281 M CA -0.649 54.933 55.300 0.470 0.000 1.103 281 M CB 1.039 33.981 32.600 0.570 0.000 1.577 281 M HN 0.576 nan 8.290 nan 0.000 0.459 282 V N 6.466 126.600 119.914 0.368 0.000 2.407 282 V HA 0.412 4.537 4.120 0.007 0.000 0.291 282 V C -0.369 175.941 176.094 0.361 0.000 1.018 282 V CA -0.676 61.811 62.300 0.312 0.000 0.842 282 V CB 1.627 33.607 31.823 0.262 0.000 0.996 282 V HN 0.811 nan 8.190 nan 0.000 0.426 283 L N 5.788 127.173 121.223 0.271 0.000 2.379 283 L HA 0.637 4.981 4.340 0.007 0.000 0.269 283 L C -0.637 176.366 176.870 0.221 0.000 1.084 283 L CA -0.513 54.501 54.840 0.289 0.000 0.802 283 L CB 1.636 43.819 42.059 0.208 0.000 1.175 283 L HN 0.478 nan 8.230 nan 0.000 0.448 284 I N 3.560 124.276 120.570 0.244 0.000 2.563 284 I HA 0.302 4.476 4.170 0.007 0.000 0.285 284 I C -1.118 175.081 176.117 0.137 0.000 1.123 284 I CA -0.180 61.199 61.300 0.131 0.000 1.059 284 I CB 1.756 39.860 38.000 0.173 0.000 1.229 284 I HN 0.362 nan 8.210 nan 0.000 0.442 285 L N 6.483 127.727 121.223 0.035 0.000 2.436 285 L HA 0.848 5.192 4.340 0.007 0.000 0.268 285 L C -2.912 173.943 176.870 -0.024 0.000 0.974 285 L CA -1.645 53.219 54.840 0.041 0.000 0.826 285 L CB 1.879 43.943 42.059 0.007 0.000 1.291 285 L HN 0.146 nan 8.230 nan 0.000 0.406 286 P HA 0.369 nan 4.420 nan 0.000 0.284 286 P C -0.664 176.624 177.300 -0.019 0.000 1.287 286 P CA -0.477 62.607 63.100 -0.027 0.000 0.824 286 P CB 0.788 32.491 31.700 0.003 0.000 1.180 287 K N 1.009 121.395 120.400 -0.023 0.000 2.448 287 K HA 0.127 4.452 4.320 0.007 0.000 0.278 287 K C -1.819 174.774 176.600 -0.012 0.000 1.009 287 K CA -0.564 55.712 56.287 -0.018 0.000 0.995 287 K CB -2.076 30.413 32.500 -0.017 0.000 0.917 287 K HN 0.409 nan 8.250 nan 0.000 0.481 288 P HA -0.256 nan 4.420 nan 0.000 0.218 288 P C 1.676 178.966 177.300 -0.017 0.000 1.154 288 P CA 2.219 65.308 63.100 -0.018 0.000 0.872 288 P CB 0.163 31.846 31.700 -0.028 0.000 0.790 289 E N 0.614 120.804 120.200 -0.017 0.000 2.204 289 E HA -0.169 4.186 4.350 0.007 0.000 0.195 289 E C 1.272 177.866 176.600 -0.009 0.000 0.990 289 E CA 1.042 57.432 56.400 -0.015 0.000 0.821 289 E CB -0.627 nan 29.700 nan 0.000 0.750 289 E HN 0.252 nan 8.360 nan 0.000 0.477 290 K N 0.466 120.864 120.400 -0.004 0.000 2.106 290 K HA 0.376 4.700 4.320 0.007 0.000 0.246 290 K C 0.248 176.854 176.600 0.009 0.000 0.987 290 K CA 0.225 56.514 56.287 0.003 0.000 0.904 290 K CB 1.449 33.953 32.500 0.007 0.000 1.071 290 K HN 0.390 nan 8.250 nan 0.000 0.453 291 S N 1.345 117.054 115.700 0.015 0.000 2.707 291 S HA 0.147 4.621 4.470 0.007 0.000 0.276 291 S C 0.892 175.514 174.600 0.037 0.000 1.179 291 S CA -0.652 57.561 58.200 0.022 0.000 0.992 291 S CB 0.924 64.135 63.200 0.017 0.000 1.030 291 S HN 0.569 nan 8.310 nan 0.000 0.554 292 L N 1.166 122.417 121.223 0.047 0.000 2.249 292 L HA 0.356 4.700 4.340 0.007 0.000 0.207 292 L C 2.619 179.532 176.870 0.071 0.000 1.090 292 L CA 1.712 56.593 54.840 0.068 0.000 0.802 292 L CB -1.678 40.428 42.059 0.078 0.000 0.947 292 L HN 0.960 nan 8.230 nan 0.000 0.453 293 A N -0.304 122.544 122.820 0.047 0.000 1.915 293 A HA -0.347 3.978 4.320 0.007 0.000 0.220 293 A C 2.460 180.067 177.584 0.038 0.000 1.198 293 A CA 2.430 54.486 52.037 0.032 0.000 0.647 293 A CB -0.694 18.311 19.000 0.008 0.000 0.825 293 A HN 0.433 nan 8.150 nan 0.000 0.456 294 K N -0.481 119.944 120.400 0.041 0.000 2.217 294 K HA -0.041 4.284 4.320 0.007 0.000 0.202 294 K C 1.812 178.458 176.600 0.076 0.000 1.051 294 K CA 1.383 57.697 56.287 0.045 0.000 0.952 294 K CB -0.191 32.331 32.500 0.037 0.000 0.736 294 K HN 0.398 nan 8.250 nan 0.000 0.453 295 V N 0.774 120.752 119.914 0.107 0.000 2.379 295 V HA -0.158 3.966 4.120 0.007 0.000 0.245 295 V C 1.970 178.166 176.094 0.171 0.000 1.044 295 V CA 1.466 63.871 62.300 0.176 0.000 1.036 295 V CB -0.508 31.435 31.823 0.199 0.000 0.664 295 V HN 0.290 nan 8.190 nan 0.000 0.453 296 E N 1.120 121.407 120.200 0.146 0.000 2.033 296 E HA -0.271 4.084 4.350 0.007 0.000 0.199 296 E C 2.537 179.205 176.600 0.113 0.000 1.011 296 E CA 2.113 58.613 56.400 0.167 0.000 0.815 296 E CB -0.332 29.471 29.700 0.171 0.000 0.755 296 E HN 0.659 nan 8.360 nan 0.000 0.451 297 K N 1.494 121.928 120.400 0.056 0.000 2.211 297 K HA -0.225 4.100 4.320 0.007 0.000 0.204 297 K C 1.596 178.199 176.600 0.005 0.000 1.047 297 K CA 2.001 58.295 56.287 0.011 0.000 0.935 297 K CB -0.922 31.571 32.500 -0.011 0.000 0.728 297 K HN 0.535 nan 8.250 nan 0.000 0.452 298 E N -0.616 119.597 120.200 0.023 0.000 2.447 298 E HA 0.160 4.514 4.350 0.007 0.000 0.195 298 E C 0.627 177.198 176.600 -0.048 0.000 1.028 298 E CA -0.542 55.854 56.400 -0.007 0.000 0.876 298 E CB -0.133 29.575 29.700 0.013 0.000 0.885 298 E HN 0.393 nan 8.360 nan 0.000 0.500 299 L N 3.133 124.344 121.223 -0.020 0.000 2.601 299 L HA 0.037 4.381 4.340 0.007 0.000 0.277 299 L C -0.217 176.601 176.870 -0.086 0.000 1.219 299 L CA 0.759 55.562 54.840 -0.062 0.000 0.915 299 L CB 0.269 42.347 42.059 0.031 0.000 1.160 299 L HN 0.392 nan 8.230 nan 0.000 0.494 300 T N 1.211 115.673 114.554 -0.154 0.000 2.804 300 T HA 0.476 4.830 4.350 0.007 0.000 0.290 300 T C -2.287 172.317 174.700 -0.161 0.000 1.099 300 T CA -1.233 60.789 62.100 -0.130 0.000 1.011 300 T CB 1.716 70.505 68.868 -0.133 0.000 1.291 300 T HN 0.306 nan 8.240 nan 0.000 0.523 301 P HA 0.155 nan 4.420 nan 0.000 0.233 301 P C 0.654 177.856 177.300 -0.163 0.000 1.167 301 P CA 0.749 63.763 63.100 -0.145 0.000 0.770 301 P CB 0.238 31.865 31.700 -0.121 0.000 0.837 302 E N -0.321 119.780 120.200 -0.165 0.000 2.057 302 E HA -0.043 4.312 4.350 0.007 0.000 0.190 302 E C 2.162 178.618 176.600 -0.240 0.000 0.969 302 E CA 0.516 56.822 56.400 -0.156 0.000 0.812 302 E CB -1.319 28.308 29.700 -0.123 0.000 0.777 302 E HN -0.127 nan 8.360 nan 0.000 0.455 303 V N 1.426 121.140 119.914 -0.333 0.000 2.252 303 V HA -0.303 3.821 4.120 0.007 0.000 0.249 303 V C 2.338 177.944 176.094 -0.814 0.000 1.056 303 V CA 1.717 63.663 62.300 -0.590 0.000 1.022 303 V CB -0.542 30.897 31.823 -0.640 0.000 0.641 303 V HN 0.308 nan 8.190 nan 0.000 0.445 304 L N -0.582 120.258 121.223 -0.638 0.000 2.021 304 L HA -0.323 4.022 4.340 0.007 0.000 0.215 304 L C 2.664 179.387 176.870 -0.245 0.000 1.074 304 L CA 2.312 56.879 54.840 -0.456 0.000 0.760 304 L CB -0.461 41.361 42.059 -0.395 0.000 0.889 304 L HN 0.429 nan 8.230 nan 0.000 0.433 305 Q N -0.104 119.576 119.800 -0.199 0.000 2.167 305 Q HA -0.229 4.116 4.340 0.007 0.000 0.202 305 Q C 1.876 177.843 176.000 -0.056 0.000 0.970 305 Q CA 1.598 57.346 55.803 -0.092 0.000 0.855 305 Q CB 0.045 28.746 28.738 -0.061 0.000 0.911 305 Q HN 0.400 nan 8.270 nan 0.000 0.438 306 E N -1.126 119.003 120.200 -0.119 0.000 2.023 306 E HA -0.200 4.154 4.350 0.007 0.000 0.196 306 E C 1.332 177.995 176.600 0.104 0.000 1.003 306 E CA 1.611 57.984 56.400 -0.045 0.000 0.809 306 E CB -0.187 29.437 29.700 -0.127 0.000 0.755 306 E HN 0.440 nan 8.360 nan 0.000 0.449 307 W N 0.655 121.925 121.300 -0.051 0.000 2.304 307 W HA -0.212 4.456 4.660 0.014 0.000 0.315 307 W C 2.186 178.671 176.519 -0.056 0.000 1.233 307 W CA 0.824 58.132 57.345 -0.061 0.000 1.261 307 W CB -1.295 28.120 29.460 -0.074 0.000 1.150 307 W HN 0.226 nan 8.180 nan 0.000 0.494 308 L N -0.290 121.034 121.223 0.168 0.000 2.046 308 L HA -0.207 4.137 4.340 0.007 0.000 0.208 308 L C 2.111 179.023 176.870 0.071 0.000 1.077 308 L CA 1.489 56.384 54.840 0.092 0.000 0.747 308 L CB -0.870 41.219 42.059 0.050 0.000 0.896 308 L HN -0.144 nan 8.230 nan 0.000 0.432 309 D N -0.289 120.148 120.400 0.062 0.000 2.264 309 D HA -0.171 4.474 4.640 0.007 0.000 0.208 309 D C 1.703 178.032 176.300 0.049 0.000 0.966 309 D CA 0.907 54.936 54.000 0.048 0.000 0.864 309 D CB 0.068 40.890 40.800 0.037 0.000 0.933 309 D HN 0.362 nan 8.370 nan 0.000 0.499 310 E N -0.119 120.119 120.200 0.063 0.000 2.445 310 E HA 0.085 4.439 4.350 0.007 0.000 0.189 310 E C -0.032 176.585 176.600 0.028 0.000 1.069 310 E CA -0.129 56.302 56.400 0.051 0.000 0.871 310 E CB 0.149 29.897 29.700 0.080 0.000 0.991 310 E HN 0.183 nan 8.360 nan 0.000 0.481 311 L N 1.828 123.071 121.223 0.032 0.000 2.292 311 L HA 0.305 4.649 4.340 0.007 0.000 0.284 311 L C 0.293 177.188 176.870 0.040 0.000 1.065 311 L CA -0.383 54.472 54.840 0.025 0.000 0.806 311 L CB 1.038 43.122 42.059 0.042 0.000 1.175 311 L HN -0.004 nan 8.230 nan 0.000 0.431 312 E N 2.307 122.537 120.200 0.050 0.000 2.281 312 E HA 0.356 4.710 4.350 0.007 0.000 0.262 312 E C -0.745 175.905 176.600 0.084 0.000 0.933 312 E CA -0.713 55.721 56.400 0.058 0.000 0.809 312 E CB 2.039 31.770 29.700 0.052 0.000 1.242 312 E HN 0.436 nan 8.360 nan 0.000 0.418 313 E N 0.825 121.061 120.200 0.061 0.000 2.392 313 E HA 0.371 4.725 4.350 0.007 0.000 0.259 313 E C -0.508 176.131 176.600 0.065 0.000 1.108 313 E CA 0.028 56.462 56.400 0.056 0.000 0.916 313 E CB 0.848 30.558 29.700 0.016 0.000 0.989 313 E HN 0.277 nan 8.360 nan 0.000 0.432 314 M N 1.941 121.576 119.600 0.058 0.000 2.660 314 M HA 0.184 4.668 4.480 0.007 0.000 0.281 314 M C -1.726 174.580 176.300 0.011 0.000 1.131 314 M CA -0.490 54.834 55.300 0.039 0.000 0.858 314 M CB 1.647 34.286 32.600 0.066 0.000 1.732 314 M HN 0.365 nan 8.290 nan 0.000 0.516 315 M N 5.082 124.672 119.600 -0.017 0.000 2.162 315 M HA 0.569 5.054 4.480 0.007 0.000 0.356 315 M C -1.306 174.958 176.300 -0.061 0.000 1.303 315 M CA -0.184 55.098 55.300 -0.030 0.000 1.116 315 M CB 0.220 32.800 32.600 -0.033 0.000 1.632 315 M HN 0.716 nan 8.290 nan 0.000 0.469 316 L N 2.879 124.067 121.223 -0.059 0.000 2.540 316 L HA 0.731 5.076 4.340 0.007 0.000 0.256 316 L C -1.810 174.970 176.870 -0.150 0.000 1.001 316 L CA -0.906 53.847 54.840 -0.145 0.000 0.843 316 L CB 2.163 44.051 42.059 -0.284 0.000 1.436 316 L HN 0.265 nan 8.230 nan 0.000 0.410 317 V N 2.650 122.458 119.914 -0.177 0.000 2.370 317 V HA 0.450 4.575 4.120 0.007 0.000 0.279 317 V C -0.081 175.854 176.094 -0.265 0.000 1.029 317 V CA -0.395 61.785 62.300 -0.200 0.000 0.870 317 V CB 1.601 33.412 31.823 -0.020 0.000 0.984 317 V HN 0.518 nan 8.190 nan 0.000 0.451 318 V N 5.147 124.816 119.914 -0.408 0.000 2.370 318 V HA 0.428 4.553 4.120 0.007 0.000 0.283 318 V C -0.629 175.284 176.094 -0.301 0.000 1.023 318 V CA -0.656 61.432 62.300 -0.353 0.000 0.857 318 V CB 1.194 32.729 31.823 -0.480 0.000 0.985 318 V HN 0.905 nan 8.190 nan 0.000 0.443 319 H N 5.278 124.321 119.070 -0.045 0.000 2.685 319 H HA 0.667 5.226 4.556 0.005 0.000 0.307 319 H C -0.142 175.127 175.328 -0.098 0.000 1.017 319 H CA -0.261 55.789 56.048 0.004 0.000 1.237 319 H CB 1.406 31.180 29.762 0.020 0.000 1.409 319 H HN 0.746 nan 8.280 nan 0.000 0.488 320 M N 3.759 123.336 119.600 -0.038 0.000 2.457 320 M HA 0.642 5.127 4.480 0.007 0.000 0.300 320 M C -3.100 173.147 176.300 -0.088 0.000 1.141 320 M CA -2.093 53.137 55.300 -0.117 0.000 0.901 320 M CB 2.756 35.288 32.600 -0.113 0.000 1.687 320 M HN 0.157 nan 8.290 nan 0.000 0.449 321 P HA 0.161 nan 4.420 nan 0.000 0.272 321 P C -1.567 175.871 177.300 0.231 0.000 1.230 321 P CA -0.256 62.889 63.100 0.075 0.000 0.788 321 P CB 0.446 32.148 31.700 0.004 0.000 0.949 322 R N 2.724 123.322 120.500 0.164 0.000 2.278 322 R HA 0.450 4.794 4.340 0.007 0.000 0.322 322 R C -1.008 175.395 176.300 0.171 0.000 1.058 322 R CA -0.401 55.766 56.100 0.112 0.000 0.991 322 R CB -0.506 29.805 30.300 0.018 0.000 1.140 322 R HN 0.506 nan 8.270 nan 0.000 0.518 323 F N 0.520 120.433 119.950 -0.061 0.000 2.692 323 F HA 0.630 5.161 4.527 0.007 0.000 0.320 323 F C -1.531 174.177 175.800 -0.153 0.000 1.123 323 F CA -1.485 56.456 58.000 -0.098 0.000 0.961 323 F CB 1.224 40.157 39.000 -0.112 0.000 1.383 323 F HN 0.244 nan 8.300 nan 0.000 0.483 324 R N 2.221 122.656 120.500 -0.108 0.000 2.574 324 R HA 0.784 5.129 4.340 0.007 0.000 0.288 324 R C -1.864 174.352 176.300 -0.140 0.000 1.004 324 R CA -0.755 55.164 56.100 -0.302 0.000 0.895 324 R CB 2.126 32.279 30.300 -0.244 0.000 1.191 324 R HN 0.967 nan 8.270 nan 0.000 0.444 325 I N -0.794 119.613 120.570 -0.272 0.000 2.828 325 I HA 0.617 4.792 4.170 0.007 0.000 0.302 325 I C -1.078 174.937 176.117 -0.170 0.000 1.101 325 I CA -0.948 60.257 61.300 -0.160 0.000 1.031 325 I CB 2.618 40.545 38.000 -0.122 0.000 1.231 325 I HN 0.573 nan 8.210 nan 0.000 0.427 326 E N 2.290 122.497 120.200 0.012 0.000 2.256 326 E HA 0.436 4.791 4.350 0.007 0.000 0.268 326 E C -1.861 174.866 176.600 0.210 0.000 0.877 326 E CA -0.630 55.862 56.400 0.154 0.000 0.757 326 E CB 2.596 32.413 29.700 0.195 0.000 1.183 326 E HN 0.658 nan 8.360 nan 0.000 0.418 327 D N 1.371 121.960 120.400 0.316 0.000 2.896 327 D HA 0.565 5.210 4.640 0.007 0.000 0.241 327 D C -1.259 175.280 176.300 0.399 0.000 1.188 327 D CA -0.401 53.814 54.000 0.359 0.000 0.879 327 D CB 1.760 42.814 40.800 0.423 0.000 1.553 327 D HN 0.488 nan 8.370 nan 0.000 0.515 328 G N 1.786 110.814 108.800 0.379 0.000 2.701 328 G HA2 0.682 4.646 3.960 0.007 0.000 0.300 328 G HA3 0.682 4.646 3.960 0.007 0.000 0.300 328 G C -1.260 173.883 174.900 0.404 0.000 1.410 328 G CA -0.819 44.453 45.100 0.288 0.000 1.014 328 G HN 0.401 nan 8.290 nan 0.000 0.509 329 F N -0.192 119.924 119.950 0.277 0.000 2.831 329 F HA 0.851 5.382 4.527 0.007 0.000 0.318 329 F C -0.392 175.629 175.800 0.369 0.000 1.174 329 F CA -1.493 56.670 58.000 0.271 0.000 0.918 329 F CB 1.452 40.582 39.000 0.217 0.000 1.364 329 F HN 0.602 nan 8.300 nan 0.000 0.475 330 S N 0.508 116.541 115.700 0.554 0.000 2.509 330 S HA 0.595 5.069 4.470 0.007 0.000 0.297 330 S C 0.067 174.942 174.600 0.458 0.000 1.118 330 S CA -0.810 57.638 58.200 0.413 0.000 1.074 330 S CB 1.085 64.501 63.200 0.361 0.000 1.038 330 S HN 0.783 nan 8.310 nan 0.000 0.498 331 L N 3.567 125.000 121.223 0.349 0.000 2.567 331 L HA 0.301 4.645 4.340 0.007 0.000 0.225 331 L C 2.345 179.367 176.870 0.253 0.000 1.119 331 L CA -0.127 54.971 54.840 0.431 0.000 0.871 331 L CB -0.506 41.786 42.059 0.388 0.000 1.036 331 L HN 0.700 nan 8.230 nan 0.000 0.459 332 K N 1.621 122.103 120.400 0.137 0.000 1.990 332 K HA -0.279 4.046 4.320 0.007 0.000 0.225 332 K C 1.847 178.267 176.600 -0.300 0.000 1.053 332 K CA 2.628 58.810 56.287 -0.175 0.000 0.982 332 K CB 0.006 32.459 32.500 -0.079 0.000 0.734 332 K HN 0.272 nan 8.250 nan 0.000 0.448 333 E N 0.620 120.740 120.200 -0.133 0.000 2.072 333 E HA -0.292 4.063 4.350 0.007 0.000 0.218 333 E C 2.183 178.709 176.600 -0.124 0.000 1.051 333 E CA 2.227 58.560 56.400 -0.111 0.000 0.880 333 E CB -0.480 29.199 29.700 -0.034 0.000 0.783 333 E HN 0.341 nan 8.360 nan 0.000 0.473 334 Q N 0.292 120.049 119.800 -0.071 0.000 2.061 334 Q HA -0.072 4.272 4.340 0.007 0.000 0.204 334 Q C 2.348 178.252 176.000 -0.160 0.000 0.984 334 Q CA 1.286 57.019 55.803 -0.117 0.000 0.846 334 Q CB -0.337 28.334 28.738 -0.111 0.000 0.902 334 Q HN 0.291 nan 8.270 nan 0.000 0.421 335 L N -0.057 121.142 121.223 -0.038 0.000 2.083 335 L HA -0.266 4.078 4.340 0.007 0.000 0.209 335 L C 2.404 179.176 176.870 -0.163 0.000 1.083 335 L CA 1.329 56.130 54.840 -0.064 0.000 0.752 335 L CB -0.349 41.744 42.059 0.057 0.000 0.899 335 L HN 0.329 nan 8.230 nan 0.000 0.433 336 Q N -0.285 119.346 119.800 -0.282 0.000 2.084 336 Q HA -0.211 4.134 4.340 0.007 0.000 0.202 336 Q C 1.866 177.771 176.000 -0.159 0.000 0.978 336 Q CA 1.621 57.280 55.803 -0.240 0.000 0.844 336 Q CB -0.037 28.521 28.738 -0.299 0.000 0.898 336 Q HN 0.449 nan 8.270 nan 0.000 0.426 337 D N 0.197 120.485 120.400 -0.186 0.000 2.123 337 D HA -0.174 4.470 4.640 0.007 0.000 0.196 337 D C 1.700 177.843 176.300 -0.261 0.000 0.992 337 D CA 1.309 55.201 54.000 -0.180 0.000 0.833 337 D CB -0.111 40.587 40.800 -0.171 0.000 0.954 337 D HN 0.327 nan 8.370 nan 0.000 0.455 338 M N -1.136 118.220 119.600 -0.407 0.000 2.394 338 M HA 0.058 4.542 4.480 0.007 0.000 0.264 338 M C 1.317 177.529 176.300 -0.147 0.000 1.073 338 M CA 1.318 56.410 55.300 -0.348 0.000 1.111 338 M CB 0.475 32.860 32.600 -0.359 0.000 1.401 338 M HN 0.210 nan 8.290 nan 0.000 0.448 339 G N -0.225 108.516 108.800 -0.099 0.000 2.559 339 G HA2 -0.073 3.892 3.960 0.007 0.000 0.202 339 G HA3 -0.073 3.892 3.960 0.007 0.000 0.202 339 G C -0.015 174.900 174.900 0.024 0.000 0.992 339 G CA -0.694 44.387 45.100 -0.032 0.000 0.764 339 G HN 0.246 nan 8.290 nan 0.000 0.525 340 L N 2.917 124.171 121.223 0.052 0.000 2.387 340 L HA 0.298 4.642 4.340 0.007 0.000 0.267 340 L C 1.614 178.628 176.870 0.241 0.000 1.197 340 L CA -0.301 54.666 54.840 0.212 0.000 1.070 340 L CB 0.749 43.051 42.059 0.405 0.000 1.349 340 L HN 0.089 nan 8.230 nan 0.000 0.422 341 V N 1.186 121.208 119.914 0.180 0.000 2.490 341 V HA -0.094 4.030 4.120 0.007 0.000 0.238 341 V C 1.656 177.889 176.094 0.232 0.000 1.056 341 V CA 0.819 63.216 62.300 0.162 0.000 1.075 341 V CB -0.174 31.698 31.823 0.081 0.000 0.746 341 V HN 0.545 nan 8.190 nan 0.000 0.479 342 D N 0.718 121.221 120.400 0.172 0.000 2.137 342 D HA -0.241 4.403 4.640 0.007 0.000 0.189 342 D C 1.998 178.395 176.300 0.162 0.000 0.998 342 D CA 1.843 55.928 54.000 0.142 0.000 0.839 342 D CB -0.570 40.284 40.800 0.090 0.000 0.962 342 D HN 0.278 nan 8.370 nan 0.000 0.446 343 L N -0.542 120.764 121.223 0.138 0.000 2.151 343 L HA -0.245 4.099 4.340 0.007 0.000 0.215 343 L C 1.727 178.530 176.870 -0.111 0.000 1.084 343 L CA 1.578 56.412 54.840 -0.010 0.000 0.764 343 L CB -0.270 41.730 42.059 -0.099 0.000 0.891 343 L HN 0.026 nan 8.230 nan 0.000 0.435 344 F N -1.626 118.395 119.950 0.119 0.000 2.743 344 F HA 0.163 4.694 4.527 0.007 0.000 0.297 344 F C 1.536 177.475 175.800 0.232 0.000 1.131 344 F CA 0.366 58.445 58.000 0.132 0.000 1.426 344 F CB -0.242 38.817 39.000 0.098 0.000 1.116 344 F HN 0.011 nan 8.300 nan 0.000 0.583 345 S N 0.845 116.746 115.700 0.335 0.000 2.480 345 S HA 0.254 4.728 4.470 0.007 0.000 0.286 345 S C -1.633 173.040 174.600 0.121 0.000 1.180 345 S CA -1.681 56.652 58.200 0.221 0.000 1.075 345 S CB 1.198 64.479 63.200 0.135 0.000 0.996 345 S HN -0.194 nan 8.310 nan 0.000 0.487 346 P HA -0.148 nan 4.420 nan 0.000 0.215 346 P C 0.949 178.120 177.300 -0.215 0.000 1.157 346 P CA 1.456 64.266 63.100 -0.484 0.000 0.868 346 P CB 0.052 31.406 31.700 -0.576 0.000 0.788 347 E N -0.332 119.802 120.200 -0.110 0.000 2.112 347 E HA -0.126 4.228 4.350 0.007 0.000 0.190 347 E C 1.832 178.419 176.600 -0.022 0.000 0.979 347 E CA 1.261 57.623 56.400 -0.062 0.000 0.814 347 E CB -0.757 28.917 29.700 -0.043 0.000 0.762 347 E HN 0.099 nan 8.360 nan 0.000 0.460 348 K N 0.516 120.919 120.400 0.006 0.000 2.354 348 K HA 0.221 4.546 4.320 0.007 0.000 0.194 348 K C 0.293 176.916 176.600 0.038 0.000 1.045 348 K CA 0.145 56.447 56.287 0.024 0.000 1.026 348 K CB 0.557 33.078 32.500 0.036 0.000 0.866 348 K HN 0.078 nan 8.250 nan 0.000 0.530 349 S N 1.548 117.282 115.700 0.056 0.000 2.507 349 S HA 0.067 4.541 4.470 0.007 0.000 0.299 349 S C -0.502 174.121 174.600 0.039 0.000 1.214 349 S CA -0.281 57.959 58.200 0.067 0.000 1.137 349 S CB -0.073 63.198 63.200 0.119 0.000 1.009 349 S HN 0.027 nan 8.310 nan 0.000 0.512 350 K N 4.977 125.393 120.400 0.026 0.000 2.250 350 K HA 0.441 4.765 4.320 0.007 0.000 0.280 350 K C -0.713 175.887 176.600 0.000 0.000 1.098 350 K CA 0.096 56.391 56.287 0.013 0.000 0.916 350 K CB 0.535 33.045 32.500 0.016 0.000 1.209 350 K HN 0.629 nan 8.250 nan 0.000 0.461 351 L N 6.113 127.327 121.223 -0.015 0.000 2.529 351 L HA 0.316 4.660 4.340 0.007 0.000 0.246 351 L C -1.977 174.858 176.870 -0.058 0.000 1.394 351 L CA -0.980 53.834 54.840 -0.044 0.000 0.906 351 L CB 1.686 43.703 42.059 -0.069 0.000 1.170 351 L HN 0.397 nan 8.230 nan 0.000 0.501 352 P HA 0.249 nan 4.420 nan 0.000 0.250 352 P C 0.690 177.958 177.300 -0.054 0.000 1.808 352 P CA 0.102 63.173 63.100 -0.047 0.000 1.117 352 P CB 0.869 32.555 31.700 -0.024 0.000 1.602 353 G N -0.684 108.063 108.800 -0.088 0.000 3.829 353 G HA2 0.200 4.164 3.960 0.007 0.000 0.279 353 G HA3 0.200 4.164 3.960 0.007 0.000 0.279 353 G C 0.743 175.530 174.900 -0.188 0.000 1.008 353 G CA 0.035 45.094 45.100 -0.069 0.000 0.840 353 G HN 0.159 nan 8.290 nan 0.000 0.474 354 I N 0.245 120.632 120.570 -0.305 0.000 2.681 354 I HA 0.156 4.330 4.170 0.007 0.000 0.247 354 I C 1.360 177.389 176.117 -0.146 0.000 1.091 354 I CA 0.325 61.312 61.300 -0.521 0.000 1.442 354 I CB 0.248 37.955 38.000 -0.489 0.000 1.219 354 I HN 0.045 nan 8.210 nan 0.000 0.451 355 V N -0.374 119.461 119.914 -0.132 0.000 3.109 355 V HA 0.647 4.771 4.120 0.007 0.000 0.317 355 V C 1.270 177.283 176.094 -0.135 0.000 1.074 355 V CA -0.300 61.881 62.300 -0.199 0.000 1.033 355 V CB 1.285 32.908 31.823 -0.333 0.000 1.111 355 V HN 0.315 nan 8.190 nan 0.000 0.458 356 A N 1.377 124.104 122.820 -0.155 0.000 2.182 356 A HA -0.247 4.077 4.320 0.007 0.000 0.235 356 A C 1.925 179.469 177.584 -0.067 0.000 1.757 356 A CA 2.709 54.686 52.037 -0.099 0.000 0.923 356 A CB -1.330 17.603 19.000 -0.111 0.000 0.784 356 A HN 1.040 nan 8.150 nan 0.000 0.514 357 E N -1.540 118.619 120.200 -0.070 0.000 2.008 357 E HA 0.165 4.520 4.350 0.007 0.000 0.191 357 E C 1.375 177.948 176.600 -0.046 0.000 0.986 357 E CA 1.430 57.801 56.400 -0.049 0.000 0.807 357 E CB -0.467 29.205 29.700 -0.046 0.000 0.766 357 E HN 1.119 nan 8.360 nan 0.000 0.450 358 G N 0.728 109.494 108.800 -0.056 0.000 3.715 358 G HA2 -0.080 3.884 3.960 0.007 0.000 0.228 358 G HA3 -0.080 3.884 3.960 0.007 0.000 0.228 358 G C -0.366 174.503 174.900 -0.051 0.000 1.825 358 G CA -0.683 44.386 45.100 -0.051 0.000 1.134 358 G HN -0.031 nan 8.290 nan 0.000 0.556 359 R N 0.485 120.947 120.500 -0.064 0.000 2.730 359 R HA -0.065 4.279 4.340 0.007 0.000 0.327 359 R C 1.189 177.466 176.300 -0.038 0.000 0.825 359 R CA 0.915 56.983 56.100 -0.053 0.000 1.130 359 R CB 0.202 30.461 30.300 -0.067 0.000 0.883 359 R HN 0.401 nan 8.270 nan 0.000 0.407 360 D N 2.685 123.068 120.400 -0.028 0.000 2.234 360 D HA -0.123 4.521 4.640 0.007 0.000 0.205 360 D C 0.623 176.918 176.300 -0.008 0.000 0.962 360 D CA 0.991 54.979 54.000 -0.019 0.000 0.855 360 D CB 0.347 41.136 40.800 -0.019 0.000 0.951 360 D HN 0.522 nan 8.370 nan 0.000 0.500 361 D N 1.102 121.496 120.400 -0.010 0.000 2.268 361 D HA -0.230 4.415 4.640 0.007 0.000 0.189 361 D C 0.678 177.037 176.300 0.098 0.000 1.010 361 D CA 0.689 54.693 54.000 0.007 0.000 0.862 361 D CB -0.846 39.961 40.800 0.011 0.000 0.943 361 D HN 0.333 nan 8.370 nan 0.000 0.451 362 L N 1.590 122.864 121.223 0.085 0.000 2.927 362 L HA -0.162 4.183 4.340 0.007 0.000 0.292 362 L C -0.263 176.698 176.870 0.150 0.000 1.088 362 L CA 0.404 55.297 54.840 0.088 0.000 0.969 362 L CB -1.397 40.658 42.059 -0.006 0.000 1.399 362 L HN 0.241 nan 8.230 nan 0.000 0.458 363 Y N 1.387 121.640 120.300 -0.079 0.000 2.571 363 Y HA 0.680 5.235 4.550 0.007 0.000 0.341 363 Y C -0.796 175.027 175.900 -0.128 0.000 1.076 363 Y CA -1.707 56.340 58.100 -0.088 0.000 1.029 363 Y CB 0.982 39.416 38.460 -0.044 0.000 1.308 363 Y HN 0.009 nan 8.280 nan 0.000 0.461 364 V N 3.506 123.158 119.914 -0.438 0.000 2.498 364 V HA 0.226 4.351 4.120 0.007 0.000 0.279 364 V C 0.842 176.579 176.094 -0.595 0.000 1.048 364 V CA 0.497 62.450 62.300 -0.578 0.000 0.967 364 V CB 0.897 32.346 31.823 -0.624 0.000 0.988 364 V HN 1.062 nan 8.190 nan 0.000 0.473 365 S N 2.773 118.143 115.700 -0.550 0.000 2.336 365 S HA 0.059 4.533 4.470 0.007 0.000 0.216 365 S C 0.409 174.985 174.600 -0.040 0.000 1.032 365 S CA 0.482 58.497 58.200 -0.308 0.000 0.973 365 S CB 0.139 63.194 63.200 -0.241 0.000 0.888 365 S HN 0.779 nan 8.310 nan 0.000 0.455 366 D N -0.449 119.879 120.400 -0.120 0.000 2.623 366 D HA 0.682 5.327 4.640 0.007 0.000 0.241 366 D C -1.840 174.188 176.300 -0.453 0.000 1.241 366 D CA -0.269 53.638 54.000 -0.156 0.000 0.788 366 D CB 2.256 42.944 40.800 -0.187 0.000 1.413 366 D HN 0.427 nan 8.370 nan 0.000 0.429 367 A N 1.255 123.794 122.820 -0.468 0.000 2.386 367 A HA 0.771 5.095 4.320 0.007 0.000 0.311 367 A C -1.563 175.634 177.584 -0.646 0.000 1.068 367 A CA -0.516 51.251 52.037 -0.451 0.000 0.743 367 A CB 0.821 19.882 19.000 0.102 0.000 1.258 367 A HN 0.286 nan 8.150 nan 0.000 0.429 368 F N 0.316 120.332 119.950 0.109 0.000 2.532 368 F HA 0.592 5.123 4.527 0.007 0.000 0.321 368 F C 0.151 175.961 175.800 0.016 0.000 1.089 368 F CA -0.382 57.652 58.000 0.055 0.000 0.926 368 F CB 2.014 41.029 39.000 0.025 0.000 1.168 368 F HN 0.772 nan 8.300 nan 0.000 0.459 369 H N 1.280 120.290 119.070 -0.099 0.000 2.670 369 H HA 0.729 5.290 4.556 0.007 0.000 0.361 369 H C -1.342 173.874 175.328 -0.186 0.000 1.169 369 H CA -0.936 54.975 56.048 -0.227 0.000 1.198 369 H CB 1.789 31.253 29.762 -0.496 0.000 1.700 369 H HN 0.514 nan 8.280 nan 0.000 0.542 370 K N 2.281 122.458 120.400 -0.372 0.000 2.589 370 K HA 0.668 4.993 4.320 0.007 0.000 0.253 370 K C -2.078 174.520 176.600 -0.004 0.000 0.974 370 K CA -0.166 56.082 56.287 -0.064 0.000 0.835 370 K CB 1.248 33.742 32.500 -0.011 0.000 1.272 370 K HN 0.686 nan 8.250 nan 0.000 0.444 371 A N 3.274 126.248 122.820 0.256 0.000 2.430 371 A HA 0.901 5.225 4.320 0.007 0.000 0.300 371 A C -1.767 176.141 177.584 0.539 0.000 1.124 371 A CA -0.700 51.589 52.037 0.420 0.000 0.766 371 A CB 0.932 20.237 19.000 0.509 0.000 1.328 371 A HN 0.666 nan 8.150 nan 0.000 0.424 372 F N 0.986 121.163 119.950 0.379 0.000 2.573 372 F HA 0.630 5.162 4.527 0.008 0.000 0.316 372 F C -1.791 174.028 175.800 0.032 0.000 1.148 372 F CA -0.798 57.308 58.000 0.176 0.000 0.940 372 F CB 1.716 40.769 39.000 0.088 0.000 1.214 372 F HN 0.543 nan 8.300 nan 0.000 0.448 373 L N 5.525 126.271 121.223 -0.795 0.000 2.362 373 L HA 0.630 4.974 4.340 0.007 0.000 0.275 373 L C -1.384 174.840 176.870 -1.077 0.000 0.998 373 L CA -0.275 53.980 54.840 -0.975 0.000 0.820 373 L CB 1.769 42.949 42.059 -1.465 0.000 1.270 373 L HN 0.743 nan 8.230 nan 0.000 0.415 374 E N 3.404 123.128 120.200 -0.794 0.000 2.260 374 E HA 0.680 5.034 4.350 0.007 0.000 0.266 374 E C -1.993 174.318 176.600 -0.482 0.000 0.887 374 E CA -0.559 55.447 56.400 -0.657 0.000 0.777 374 E CB 1.866 31.340 29.700 -0.377 0.000 1.205 374 E HN 0.456 nan 8.360 nan 0.000 0.414 375 V N 5.013 124.558 119.914 -0.616 0.000 2.588 375 V HA 0.606 4.730 4.120 0.007 0.000 0.304 375 V C -0.503 175.497 176.094 -0.157 0.000 1.042 375 V CA -0.690 61.404 62.300 -0.344 0.000 0.877 375 V CB 1.630 33.182 31.823 -0.452 0.000 0.996 375 V HN 0.874 nan 8.190 nan 0.000 0.425 376 N N 2.398 121.136 118.700 0.062 0.000 3.344 376 N HA 0.327 5.071 4.740 0.007 0.000 0.296 376 N C 0.355 176.038 175.510 0.287 0.000 1.571 376 N CA -0.793 52.314 53.050 0.094 0.000 0.844 376 N CB 0.963 39.474 38.487 0.040 0.000 1.718 376 N HN 0.246 nan 8.380 nan 0.000 0.589 377 E N 0.029 120.355 120.200 0.210 0.000 2.070 377 E HA -0.160 4.194 4.350 0.007 0.000 0.197 377 E C 0.933 177.853 176.600 0.533 0.000 1.004 377 E CA 1.957 58.568 56.400 0.352 0.000 0.805 377 E CB -0.120 29.715 29.700 0.223 0.000 0.744 377 E HN 0.658 nan 8.360 nan 0.000 0.451 378 E N -0.729 119.663 120.200 0.320 0.000 2.072 378 E HA 0.099 4.454 4.350 0.007 0.000 0.191 378 E C 0.930 177.614 176.600 0.140 0.000 0.985 378 E CA 1.187 57.730 56.400 0.238 0.000 0.801 378 E CB 0.075 29.843 29.700 0.113 0.000 0.750 378 E HN 0.275 nan 8.360 nan 0.000 0.452 379 G N -1.524 107.252 108.800 -0.039 0.000 2.474 379 G HA2 0.372 4.336 3.960 0.007 0.000 0.234 379 G HA3 0.372 4.336 3.960 0.007 0.000 0.234 379 G C -1.232 173.433 174.900 -0.391 0.000 1.204 379 G CA -0.076 44.673 45.100 -0.584 0.000 0.939 379 G HN 0.030 nan 8.290 nan 0.000 0.491 380 S N -0.713 114.792 115.700 -0.326 0.000 2.548 380 S HA 0.671 5.146 4.470 0.007 0.000 0.286 380 S C -1.465 173.019 174.600 -0.193 0.000 1.098 380 S CA -0.368 57.747 58.200 -0.141 0.000 0.930 380 S CB 1.819 65.084 63.200 0.107 0.000 1.070 380 S HN 0.752 nan 8.310 nan 0.000 0.480 381 E N 2.389 122.491 120.200 -0.164 0.000 2.283 381 E HA 0.661 5.015 4.350 0.007 0.000 0.258 381 E C -1.155 175.355 176.600 -0.150 0.000 0.893 381 E CA -0.717 55.572 56.400 -0.185 0.000 0.798 381 E CB 1.316 30.973 29.700 -0.072 0.000 1.242 381 E HN 0.685 nan 8.360 nan 0.000 0.414 382 A N 2.987 125.669 122.820 -0.229 0.000 2.354 382 A HA 0.994 5.319 4.320 0.007 0.000 0.321 382 A C -1.046 176.345 177.584 -0.320 0.000 1.125 382 A CA -0.113 51.652 52.037 -0.454 0.000 0.799 382 A CB 1.797 20.020 19.000 -1.296 0.000 1.293 382 A HN 0.727 nan 8.150 nan 0.000 0.452 383 A N -0.357 122.487 122.820 0.039 0.000 2.589 383 A HA 0.930 5.255 4.320 0.007 0.000 0.296 383 A C -0.621 177.242 177.584 0.465 0.000 1.062 383 A CA 0.125 52.358 52.037 0.326 0.000 0.686 383 A CB 1.039 20.209 19.000 0.283 0.000 1.282 383 A HN 2.655 nan 8.150 nan 0.000 0.404 384 A N 0.083 123.140 122.820 0.394 0.000 2.612 384 A HA 0.931 5.255 4.320 0.007 0.000 0.293 384 A C -0.686 176.912 177.584 0.024 0.000 1.075 384 A CA 0.008 52.164 52.037 0.198 0.000 0.680 384 A CB 1.412 20.581 19.000 0.281 0.000 1.279 384 A HN 1.965 nan 8.150 nan 0.000 0.411 385 S N -0.296 115.293 115.700 -0.184 0.000 2.614 385 S HA 0.734 5.208 4.470 0.007 0.000 0.275 385 S C -0.936 173.547 174.600 -0.195 0.000 1.161 385 S CA -0.189 57.941 58.200 -0.116 0.000 0.969 385 S CB 1.383 64.571 63.200 -0.020 0.000 1.059 385 S HN 0.951 nan 8.310 nan 0.000 0.482 386 T N 3.092 117.635 114.554 -0.019 0.000 2.829 386 T HA 0.811 5.165 4.350 0.007 0.000 0.280 386 T C -0.675 174.066 174.700 0.067 0.000 0.999 386 T CA -0.612 61.541 62.100 0.088 0.000 0.983 386 T CB 1.624 70.637 68.868 0.243 0.000 0.968 386 T HN 0.789 nan 8.240 nan 0.000 0.446 387 A N 2.494 125.353 122.820 0.066 0.000 2.385 387 A HA 0.682 5.006 4.320 0.007 0.000 0.290 387 A C -0.630 176.902 177.584 -0.088 0.000 1.094 387 A CA -0.682 51.371 52.037 0.026 0.000 0.729 387 A CB 0.992 20.067 19.000 0.125 0.000 1.194 387 A HN 0.683 nan 8.150 nan 0.000 0.442 388 V N 2.452 122.231 119.914 -0.225 0.000 2.432 388 V HA 0.455 4.579 4.120 0.007 0.000 0.275 388 V C 0.047 175.987 176.094 -0.256 0.000 1.043 388 V CA -0.529 61.559 62.300 -0.353 0.000 0.925 388 V CB 1.360 32.830 31.823 -0.590 0.000 0.985 388 V HN 0.710 nan 8.190 nan 0.000 0.466 389 V N 7.289 127.048 119.914 -0.258 0.000 2.378 389 V HA 0.493 4.617 4.120 0.007 0.000 0.288 389 V C -0.107 175.807 176.094 -0.301 0.000 1.016 389 V CA -0.393 61.771 62.300 -0.227 0.000 0.840 389 V CB 1.339 33.088 31.823 -0.123 0.000 0.994 389 V HN 0.754 nan 8.190 nan 0.000 0.431 390 I N 7.133 127.523 120.570 -0.300 0.000 2.322 390 I HA 0.449 4.623 4.170 0.007 0.000 0.292 390 I C 1.092 177.024 176.117 -0.308 0.000 1.060 390 I CA 0.403 61.513 61.300 -0.316 0.000 1.309 390 I CB 1.019 38.892 38.000 -0.211 0.000 1.415 390 I HN 0.934 nan 8.210 nan 0.000 0.492 391 A N 4.344 126.893 122.820 -0.451 0.000 3.061 391 A HA -0.120 4.204 4.320 0.007 0.000 0.244 391 A C 0.811 178.323 177.584 -0.120 0.000 1.357 391 A CA 0.731 52.619 52.037 -0.249 0.000 0.889 391 A CB -2.095 16.923 19.000 0.030 0.000 1.092 391 A HN 0.883 nan 8.150 nan 0.000 0.694 392 G N -1.066 107.628 108.800 -0.177 0.000 3.022 392 G HA2 0.815 4.779 3.960 0.007 0.000 0.157 392 G HA3 0.815 4.779 3.960 0.007 0.000 0.157 392 G C 0.258 175.159 174.900 0.002 0.000 1.468 392 G CA 0.671 45.724 45.100 -0.078 0.000 1.058 392 G HN 1.761 nan 8.290 nan 0.000 0.581 393 R N -0.471 120.049 120.500 0.034 0.000 2.540 393 R HA 0.616 4.961 4.340 0.007 0.000 0.287 393 R C 0.310 176.674 176.300 0.107 0.000 0.980 393 R CA -0.019 56.127 56.100 0.077 0.000 0.966 393 R CB 0.657 31.001 30.300 0.074 0.000 1.106 393 R HN 1.196 nan 8.270 nan 0.000 0.480 394 S N 1.997 117.768 115.700 0.119 0.000 2.912 394 S HA 0.379 4.854 4.470 0.007 0.000 0.184 394 S C 0.335 175.025 174.600 0.150 0.000 1.390 394 S CA -0.719 57.566 58.200 0.141 0.000 1.088 394 S CB -1.121 62.160 63.200 0.136 0.000 1.284 394 S HN 0.668 nan 8.310 nan 0.000 0.502 395 L N -0.029 121.297 121.223 0.172 0.000 2.461 395 L HA 0.467 4.811 4.340 0.007 0.000 0.259 395 L C -0.015 176.947 176.870 0.153 0.000 1.248 395 L CA -0.409 54.517 54.840 0.143 0.000 0.823 395 L CB -0.717 41.414 42.059 0.120 0.000 1.111 395 L HN 0.211 nan 8.230 nan 0.000 0.516 396 N N -0.145 118.624 118.700 0.116 0.000 2.479 396 N HA 0.484 5.229 4.740 0.007 0.000 0.285 396 N C -2.414 173.169 175.510 0.121 0.000 1.075 396 N CA -1.154 51.963 53.050 0.111 0.000 0.967 396 N CB 0.005 38.540 38.487 0.080 0.000 1.137 396 N HN 0.633 nan 8.380 nan 0.000 0.472 397 P HA 0.075 nan 4.420 nan 0.000 0.271 397 P C -1.108 176.260 177.300 0.113 0.000 1.216 397 P CA -0.305 62.889 63.100 0.157 0.000 0.771 397 P CB 0.244 32.070 31.700 0.209 0.000 0.864 398 N N 0.374 119.131 118.700 0.094 0.000 2.469 398 N HA 0.470 5.215 4.740 0.007 0.000 0.239 398 N C -0.093 175.474 175.510 0.096 0.000 1.053 398 N CA -0.844 52.251 53.050 0.075 0.000 0.937 398 N CB 0.261 38.774 38.487 0.044 0.000 1.163 398 N HN 0.429 nan 8.380 nan 0.000 0.509 399 R N 1.905 122.463 120.500 0.097 0.000 2.521 399 R HA 0.424 4.769 4.340 0.007 0.000 0.295 399 R C -1.434 174.921 176.300 0.092 0.000 1.183 399 R CA -0.753 55.412 56.100 0.108 0.000 0.957 399 R CB 0.571 30.943 30.300 0.121 0.000 1.171 399 R HN 0.443 nan 8.270 nan 0.000 0.494 400 V N 3.316 123.288 119.914 0.097 0.000 2.277 400 V HA 0.537 4.661 4.120 0.007 0.000 0.269 400 V C -0.210 175.962 176.094 0.131 0.000 1.036 400 V CA -0.436 61.925 62.300 0.101 0.000 0.821 400 V CB 1.092 32.970 31.823 0.090 0.000 1.052 400 V HN 0.888 nan 8.190 nan 0.000 0.462 401 T N 4.817 119.449 114.554 0.131 0.000 2.893 401 T HA 0.701 5.055 4.350 0.007 0.000 0.293 401 T C -0.555 174.264 174.700 0.199 0.000 1.027 401 T CA -0.413 61.772 62.100 0.142 0.000 0.988 401 T CB 1.738 70.639 68.868 0.055 0.000 1.043 401 T HN 0.405 nan 8.240 nan 0.000 0.461 402 F N -0.711 119.256 119.950 0.027 0.000 2.432 402 F HA 0.883 5.414 4.527 0.008 0.000 0.329 402 F C -0.075 175.744 175.800 0.030 0.000 1.076 402 F CA -1.640 56.376 58.000 0.027 0.000 1.018 402 F CB 0.273 39.290 39.000 0.028 0.000 1.201 402 F HN 0.613 nan 8.300 nan 0.000 0.489 403 K N 1.400 121.854 120.400 0.090 0.000 2.206 403 K HA 0.914 5.238 4.320 0.007 0.000 0.264 403 K C -1.028 175.611 176.600 0.064 0.000 0.967 403 K CA -0.339 55.950 56.287 0.003 0.000 0.844 403 K CB 0.897 33.419 32.500 0.036 0.000 1.099 403 K HN 1.408 nan 8.250 nan 0.000 0.441 404 A N 1.725 124.569 122.820 0.040 0.000 2.486 404 A HA 0.771 5.096 4.320 0.007 0.000 0.289 404 A C -0.366 177.355 177.584 0.228 0.000 1.176 404 A CA -0.854 51.306 52.037 0.206 0.000 0.757 404 A CB 0.999 20.191 19.000 0.321 0.000 1.337 404 A HN 0.709 nan 8.150 nan 0.000 0.423 405 N N 0.013 118.868 118.700 0.258 0.000 2.328 405 N HA 0.428 5.172 4.740 0.007 0.000 0.277 405 N C 0.854 176.498 175.510 0.222 0.000 1.286 405 N CA 0.829 53.952 53.050 0.122 0.000 0.949 405 N CB 0.015 38.443 38.487 -0.098 0.000 1.136 405 N HN 1.156 nan 8.380 nan 0.000 0.550 406 R N 0.097 120.656 120.500 0.098 0.000 2.122 406 R HA -0.137 4.208 4.340 0.007 0.000 0.223 406 R C -2.322 174.108 176.300 0.217 0.000 0.767 406 R CA 0.548 56.720 56.100 0.120 0.000 0.616 406 R CB -2.698 27.641 30.300 0.066 0.000 1.729 406 R HN 0.411 nan 8.270 nan 0.000 0.548 407 P HA 0.764 nan 4.420 nan 0.000 0.282 407 P C -0.696 176.740 177.300 0.226 0.000 1.259 407 P CA -0.748 62.439 63.100 0.145 0.000 0.826 407 P CB 0.964 32.688 31.700 0.041 0.000 1.064 408 F N -0.542 119.399 119.950 -0.016 0.000 2.556 408 F HA 0.532 5.065 4.527 0.010 0.000 0.314 408 F C -0.934 174.868 175.800 0.004 0.000 1.106 408 F CA -1.668 56.330 58.000 -0.004 0.000 0.911 408 F CB 0.680 39.672 39.000 -0.013 0.000 1.190 408 F HN 0.014 nan 8.300 nan 0.000 0.448 409 L N 3.995 125.280 121.223 0.103 0.000 2.416 409 L HA 0.568 4.913 4.340 0.007 0.000 0.272 409 L C -0.296 176.606 176.870 0.054 0.000 1.161 409 L CA -0.819 54.011 54.840 -0.016 0.000 0.845 409 L CB 1.108 43.186 42.059 0.031 0.000 1.119 409 L HN 0.586 nan 8.230 nan 0.000 0.464 410 V N 2.833 122.700 119.914 -0.079 0.000 2.769 410 V HA 0.544 4.668 4.120 0.007 0.000 0.312 410 V C -0.769 175.293 176.094 -0.054 0.000 1.061 410 V CA -0.631 61.729 62.300 0.100 0.000 0.931 410 V CB 2.120 34.046 31.823 0.171 0.000 1.010 410 V HN 0.423 nan 8.190 nan 0.000 0.433 411 F N 2.787 122.881 119.950 0.240 0.000 2.653 411 F HA 0.584 5.115 4.527 0.006 0.000 0.327 411 F C -0.320 175.628 175.800 0.247 0.000 1.195 411 F CA -0.353 57.773 58.000 0.210 0.000 0.993 411 F CB 1.656 40.744 39.000 0.147 0.000 1.259 411 F HN 0.234 nan 8.300 nan 0.000 0.478 412 I N 5.159 125.983 120.570 0.424 0.000 2.307 412 I HA 0.479 4.653 4.170 0.007 0.000 0.289 412 I C -0.165 176.078 176.117 0.211 0.000 1.021 412 I CA -0.558 60.928 61.300 0.309 0.000 1.224 412 I CB 1.041 39.163 38.000 0.204 0.000 1.376 412 I HN 0.594 nan 8.210 nan 0.000 0.470 413 R N 5.040 125.650 120.500 0.183 0.000 2.854 413 R HA 0.542 4.887 4.340 0.007 0.000 0.271 413 R C -0.837 175.515 176.300 0.086 0.000 0.996 413 R CA -0.848 55.324 56.100 0.121 0.000 0.961 413 R CB 2.223 32.593 30.300 0.116 0.000 1.182 413 R HN 0.384 nan 8.270 nan 0.000 0.479 414 E N 2.889 123.122 120.200 0.055 0.000 2.063 414 E HA 0.111 4.465 4.350 0.007 0.000 0.265 414 E C 0.986 177.624 176.600 0.063 0.000 0.919 414 E CA -0.392 56.041 56.400 0.055 0.000 0.756 414 E CB 1.686 31.399 29.700 0.021 0.000 1.120 414 E HN 0.603 nan 8.360 nan 0.000 0.414 415 V N 6.121 126.086 119.914 0.085 0.000 2.220 415 V HA -0.238 3.886 4.120 0.007 0.000 0.250 415 V C -0.601 175.539 176.094 0.076 0.000 1.056 415 V CA 2.021 64.370 62.300 0.082 0.000 1.016 415 V CB -1.705 30.173 31.823 0.092 0.000 0.639 415 V HN 0.586 nan 8.190 nan 0.000 0.446 416 P HA -0.125 nan 4.420 nan 0.000 0.215 416 P C 1.670 179.018 177.300 0.081 0.000 1.153 416 P CA 1.602 64.742 63.100 0.067 0.000 0.853 416 P CB -0.141 31.591 31.700 0.054 0.000 0.788 417 L N -1.326 119.936 121.223 0.066 0.000 2.591 417 L HA 0.174 4.519 4.340 0.007 0.000 0.228 417 L C 0.957 177.866 176.870 0.065 0.000 1.133 417 L CA 0.131 55.011 54.840 0.066 0.000 0.880 417 L CB -1.137 40.934 42.059 0.020 0.000 1.033 417 L HN 0.099 nan 8.230 nan 0.000 0.450 418 N N 1.323 120.064 118.700 0.069 0.000 2.735 418 N HA -0.152 4.592 4.740 0.007 0.000 0.248 418 N C -0.393 175.105 175.510 -0.019 0.000 1.083 418 N CA 0.653 53.724 53.050 0.035 0.000 0.703 418 N CB -0.345 38.170 38.487 0.048 0.000 1.005 418 N HN 0.476 nan 8.380 nan 0.000 0.550 419 T N -0.922 113.629 114.554 -0.004 0.000 2.829 419 T HA 0.601 4.955 4.350 0.007 0.000 0.280 419 T C 0.359 175.068 174.700 0.015 0.000 0.999 419 T CA -0.729 61.365 62.100 -0.010 0.000 0.983 419 T CB 1.983 70.841 68.868 -0.015 0.000 0.968 419 T HN 0.178 nan 8.240 nan 0.000 0.446 420 I N 3.738 124.327 120.570 0.032 0.000 2.294 420 I HA 0.194 4.368 4.170 0.007 0.000 0.295 420 I C 1.202 177.326 176.117 0.012 0.000 1.098 420 I CA -0.538 60.809 61.300 0.078 0.000 1.277 420 I CB 0.144 38.228 38.000 0.140 0.000 1.434 420 I HN 0.686 nan 8.210 nan 0.000 0.498 421 I N 5.087 125.628 120.570 -0.048 0.000 2.110 421 I HA -0.112 4.063 4.170 0.007 0.000 0.236 421 I C 0.422 176.205 176.117 -0.557 0.000 1.068 421 I CA 1.488 62.618 61.300 -0.283 0.000 1.333 421 I CB -0.121 37.699 38.000 -0.299 0.000 1.054 421 I HN 0.271 nan 8.210 nan 0.000 0.402 422 F N 0.186 120.150 119.950 0.022 0.000 2.594 422 F HA 0.667 5.198 4.527 0.007 0.000 0.335 422 F C -0.010 175.771 175.800 -0.032 0.000 1.058 422 F CA -0.960 56.998 58.000 -0.070 0.000 0.981 422 F CB 1.554 40.529 39.000 -0.041 0.000 1.289 422 F HN -0.116 nan 8.300 nan 0.000 0.490 423 M N 0.491 120.092 119.600 0.001 0.000 2.523 423 M HA 0.852 5.336 4.480 0.007 0.000 0.287 423 M C -1.184 175.080 176.300 -0.061 0.000 1.160 423 M CA -0.442 54.796 55.300 -0.104 0.000 0.902 423 M CB 2.335 34.807 32.600 -0.212 0.000 1.752 423 M HN 0.797 nan 8.290 nan 0.000 0.504 424 G N 1.301 110.084 108.800 -0.028 0.000 2.441 424 G HA2 0.529 4.493 3.960 0.007 0.000 0.294 424 G HA3 0.529 4.493 3.960 0.007 0.000 0.294 424 G C -2.440 172.484 174.900 0.041 0.000 1.393 424 G CA -1.010 44.229 45.100 0.230 0.000 0.796 424 G HN 0.901 nan 8.290 nan 0.000 0.494 425 R N 0.606 121.153 120.500 0.079 0.000 2.422 425 R HA 0.536 4.880 4.340 0.007 0.000 0.307 425 R C -1.150 175.022 176.300 -0.214 0.000 1.004 425 R CA -0.400 55.658 56.100 -0.070 0.000 0.882 425 R CB 1.513 31.843 30.300 0.050 0.000 1.164 425 R HN 0.345 nan 8.270 nan 0.000 0.489 426 V N 4.299 123.891 119.914 -0.537 0.000 2.455 426 V HA 0.303 4.427 4.120 0.007 0.000 0.273 426 V C 0.859 176.639 176.094 -0.524 0.000 1.045 426 V CA 0.315 62.188 62.300 -0.711 0.000 0.976 426 V CB 1.116 32.111 31.823 -1.381 0.000 0.993 426 V HN 0.923 nan 8.190 nan 0.000 0.475 427 A N 4.500 127.126 122.820 -0.323 0.000 2.551 427 A HA 0.399 4.724 4.320 0.007 0.000 0.252 427 A C 0.496 177.952 177.584 -0.214 0.000 1.199 427 A CA -0.022 51.920 52.037 -0.158 0.000 0.972 427 A CB 0.095 19.042 19.000 -0.089 0.000 1.153 427 A HN 0.672 nan 8.150 nan 0.000 0.559 428 N N 0.640 119.104 118.700 -0.394 0.000 2.875 428 N HA 0.210 4.955 4.740 0.007 0.000 0.253 428 N C -3.335 171.875 175.510 -0.500 0.000 1.296 428 N CA -0.895 51.832 53.050 -0.539 0.000 0.816 428 N CB 1.718 39.933 38.487 -0.453 0.000 1.504 428 N HN -0.058 nan 8.380 nan 0.000 0.582 429 P HA 0.339 nan 4.420 nan 0.000 0.214 429 P C -0.391 176.774 177.300 -0.226 0.000 1.807 429 P CA -0.034 62.850 63.100 -0.359 0.000 0.921 429 P CB -0.313 31.158 31.700 -0.381 0.000 1.835 430 c N 0.000 118.504 118.600 -0.160 0.000 2.653 430 c HA 0.000 4.574 4.570 0.007 0.000 0.325 430 c CA 0.000 56.307 56.329 -0.037 0.000 1.963 430 c CB 0.000 42.520 42.510 0.016 0.000 2.134 430 c HN 0.000 nan 8.230 nan 0.000 0.568