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 1aiv_1_A DATA FIRST_RESID 1 DATA SEQUENCE APPKSVIRWc TISSPEEKKc NNLRDLTQQE RISLTcVQKA TYLDcIKAIA DATA SEQUENCE NNEADAISLD GGQAFEAGLA PYKLKPIAAE VYEHTEGSTT SYYAVAVVKK DATA SEQUENCE GTEFTVNDLQ GKTScHTGLG RSAGWNIPIG TLLHRGAIEW EGIESGSVEQ DATA SEQUENCE AVAKFFSASc VPGATIEQKL cRQcKGDPKT KcARNAPYSG YSGAFHcLKD DATA SEQUENCE GKGDVAFVKH TTVNENAPDQ KDEYELLcLD GSRQPVDNYK TcNWARVAAH DATA SEQUENCE AVVARDDNKV EDIWSFLSKA QSDFGVDTKS DFHLFGPPGK KDPVLKDLLF DATA SEQUENCE KDSAIMLKRV PSLMDSQLYL GFEYYSAIQS MRKDQLTPSP RENRIQWcAV DATA SEQUENCE GKDEKSKcDR WSVVSNGDVE cTVVDETKDc IIKIMKGEAD AVALDGGLVY DATA SEQUENCE TAGVcGLVPV MAERYDDESQ cSKTDERPAS YFAVAVARKD SNVNWNNLKG DATA SEQUENCE KKScHTAVGR TAGWVIPMGL IHNRTGTcNF DEYFSEGcAP GSPPNSRLcQ DATA SEQUENCE LcQGSGGIPP EKcVASSHEK YFGYTGALRc LVEKGDVAFI QHSTVEENTG DATA SEQUENCE GKNKADWAKN LQMDDFELLc TDGRRANVMD YREcNLAEVP THAVVVRPEK DATA SEQUENCE ANKIRDLLER QEKRFGVNGS EKSKFMMFES QNKDLLFKDL TKcLFKVREG DATA SEQUENCE TTYKEFLGDK FYTVISSLKT cNPSDILQMc SFLEGK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 P HA 0.301 nan 4.420 nan 0.000 0.273 2 P C -2.217 175.094 177.300 0.018 0.000 1.237 2 P CA -0.363 62.746 63.100 0.015 0.000 0.813 2 P CB 0.000 31.709 31.700 0.015 0.000 0.930 3 P HA 0.079 nan 4.420 nan 0.000 0.261 3 P C -0.507 176.808 177.300 0.026 0.000 1.183 3 P CA 0.458 63.575 63.100 0.029 0.000 0.761 3 P CB 0.442 32.165 31.700 0.038 0.000 0.785 4 K N 1.376 121.789 120.400 0.022 0.000 2.246 4 K HA 0.248 4.566 4.320 -0.002 0.000 0.374 4 K C -1.831 174.770 176.600 0.003 0.000 1.520 4 K CA -0.253 56.044 56.287 0.017 0.000 1.192 4 K CB 0.337 32.845 32.500 0.012 0.000 1.412 4 K HN 0.472 nan 8.250 nan 0.000 0.470 5 S N 1.740 117.436 115.700 -0.007 0.000 2.998 5 S HA 0.736 5.205 4.470 -0.002 0.000 0.323 5 S C -1.712 172.835 174.600 -0.088 0.000 1.141 5 S CA -0.323 57.856 58.200 -0.035 0.000 0.873 5 S CB 1.851 65.036 63.200 -0.025 0.000 1.315 5 S HN 0.471 nan 8.310 nan 0.000 0.637 6 V N 2.303 122.140 119.914 -0.128 0.000 2.686 6 V HA 0.603 4.722 4.120 -0.002 0.000 0.306 6 V C -1.787 174.157 176.094 -0.251 0.000 1.065 6 V CA -0.752 61.414 62.300 -0.223 0.000 0.894 6 V CB 1.599 33.330 31.823 -0.153 0.000 1.004 6 V HN 0.748 nan 8.190 nan 0.000 0.424 7 I N 6.828 127.128 120.570 -0.449 0.000 2.337 7 I HA 0.481 4.650 4.170 -0.002 0.000 0.285 7 I C 0.099 176.113 176.117 -0.173 0.000 1.041 7 I CA -0.514 60.610 61.300 -0.293 0.000 1.199 7 I CB 1.207 39.028 38.000 -0.299 0.000 1.370 7 I HN 0.631 nan 8.210 nan 0.000 0.470 8 R N 6.026 126.485 120.500 -0.069 0.000 2.325 8 R HA 0.103 4.442 4.340 -0.002 0.000 0.323 8 R C -0.157 176.173 176.300 0.050 0.000 1.177 8 R CA -0.109 55.983 56.100 -0.013 0.000 1.018 8 R CB 0.157 30.435 30.300 -0.036 0.000 1.070 8 R HN 0.541 nan 8.270 nan 0.000 0.495 9 W N 4.491 125.759 121.300 -0.053 0.000 2.218 9 W HA 0.222 4.881 4.660 -0.002 0.000 0.326 9 W C -0.586 175.907 176.519 -0.043 0.000 1.276 9 W CA -0.911 56.413 57.345 -0.036 0.000 1.210 9 W CB 1.041 30.476 29.460 -0.041 0.000 1.143 9 W HN 0.370 nan 8.180 nan 0.000 0.563 10 c N 6.050 124.160 118.600 -0.816 0.000 2.350 10 c HA 0.591 5.160 4.570 -0.002 0.000 0.348 10 c C 0.842 174.685 174.090 -0.411 0.000 1.260 10 c CA 0.082 56.107 56.329 -0.507 0.000 1.966 10 c CB 0.323 42.554 42.510 -0.464 0.000 2.380 10 c HN 0.677 nan 8.230 nan 0.000 0.535 11 T N 2.330 116.831 114.554 -0.087 0.000 2.807 11 T HA 0.620 4.969 4.350 -0.002 0.000 0.277 11 T C 0.700 175.416 174.700 0.027 0.000 1.006 11 T CA -0.414 61.717 62.100 0.051 0.000 1.006 11 T CB 1.168 70.110 68.868 0.123 0.000 1.274 11 T HN 0.689 nan 8.240 nan 0.000 0.569 12 I N -1.849 118.758 120.570 0.061 0.000 3.873 12 I HA 0.350 4.519 4.170 -0.002 0.000 0.284 12 I C 0.778 176.925 176.117 0.050 0.000 1.186 12 I CA -0.468 60.865 61.300 0.055 0.000 1.362 12 I CB 0.136 38.178 38.000 0.070 0.000 1.432 12 I HN 0.691 nan 8.210 nan 0.000 0.454 13 S N 0.298 116.031 115.700 0.055 0.000 2.715 13 S HA 0.497 4.966 4.470 -0.002 0.000 0.307 13 S C 0.596 175.222 174.600 0.043 0.000 1.119 13 S CA -0.038 58.189 58.200 0.045 0.000 0.937 13 S CB 1.800 65.027 63.200 0.045 0.000 1.150 13 S HN 0.188 nan 8.310 nan 0.000 0.521 14 S N 1.474 117.195 115.700 0.035 0.000 2.357 14 S HA 0.062 4.531 4.470 -0.002 0.000 0.221 14 S C -1.173 173.448 174.600 0.034 0.000 1.031 14 S CA 1.243 59.462 58.200 0.031 0.000 0.982 14 S CB -1.677 61.538 63.200 0.024 0.000 0.853 14 S HN 0.632 nan 8.310 nan 0.000 0.458 15 P HA -0.093 nan 4.420 nan 0.000 0.218 15 P C 1.310 178.634 177.300 0.039 0.000 1.148 15 P CA 1.033 64.152 63.100 0.033 0.000 0.822 15 P CB 0.050 31.768 31.700 0.030 0.000 0.784 16 E N -0.628 119.600 120.200 0.047 0.000 2.230 16 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 16 E C 1.917 178.553 176.600 0.061 0.000 0.987 16 E CA 0.446 56.880 56.400 0.056 0.000 0.841 16 E CB -0.108 29.636 29.700 0.073 0.000 0.783 16 E HN 0.002 nan 8.360 nan 0.000 0.481 17 E N 1.343 121.578 120.200 0.059 0.000 2.107 17 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 17 E C 1.809 178.435 176.600 0.042 0.000 0.982 17 E CA 0.820 57.255 56.400 0.058 0.000 0.809 17 E CB 0.021 29.749 29.700 0.047 0.000 0.756 17 E HN 0.149 nan 8.360 nan 0.000 0.459 18 K N 0.931 121.353 120.400 0.038 0.000 2.057 18 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 18 K C 2.135 178.762 176.600 0.045 0.000 1.049 18 K CA 1.757 58.065 56.287 0.034 0.000 0.931 18 K CB -0.088 32.431 32.500 0.032 0.000 0.714 18 K HN 0.041 nan 8.250 nan 0.000 0.440 19 K N -0.222 120.216 120.400 0.063 0.000 2.283 19 K HA -0.102 4.217 4.320 -0.002 0.000 0.202 19 K C 2.146 178.792 176.600 0.076 0.000 1.048 19 K CA 1.211 57.573 56.287 0.125 0.000 0.948 19 K CB -0.377 32.208 32.500 0.143 0.000 0.742 19 K HN 0.076 nan 8.250 nan 0.000 0.458 20 c N 2.148 120.753 118.600 0.009 0.000 2.473 20 c HA -0.034 4.535 4.570 -0.002 0.000 0.279 20 c C 2.366 176.418 174.090 -0.063 0.000 1.250 20 c CA 0.964 57.260 56.329 -0.054 0.000 1.713 20 c CB -1.111 41.407 42.510 0.012 0.000 2.066 20 c HN 0.637 nan 8.230 nan 0.000 0.474 21 N N 1.267 119.953 118.700 -0.024 0.000 2.205 21 N HA -0.149 4.589 4.740 -0.002 0.000 0.186 21 N C 1.012 176.485 175.510 -0.060 0.000 1.015 21 N CA 1.421 54.451 53.050 -0.033 0.000 0.862 21 N CB -0.990 37.490 38.487 -0.012 0.000 0.986 21 N HN 0.622 nan 8.380 nan 0.000 0.429 22 N N 0.415 119.088 118.700 -0.045 0.000 2.635 22 N HA -0.060 4.679 4.740 -0.002 0.000 0.191 22 N C 1.229 176.622 175.510 -0.196 0.000 1.155 22 N CA 0.167 53.186 53.050 -0.052 0.000 0.927 22 N CB 0.070 38.598 38.487 0.068 0.000 0.976 22 N HN 0.162 nan 8.380 nan 0.000 0.448 23 L N -0.123 120.933 121.223 -0.278 0.000 2.609 23 L HA 0.229 4.568 4.340 -0.002 0.000 0.230 23 L C 2.079 178.786 176.870 -0.271 0.000 1.064 23 L CA 0.432 55.015 54.840 -0.429 0.000 0.873 23 L CB -0.388 41.330 42.059 -0.569 0.000 1.139 23 L HN -0.023 nan 8.230 nan 0.000 0.490 24 R N 1.234 121.641 120.500 -0.155 0.000 2.261 24 R HA -0.340 3.999 4.340 -0.002 0.000 0.241 24 R C 1.413 177.654 176.300 -0.099 0.000 1.113 24 R CA 3.007 59.055 56.100 -0.088 0.000 0.908 24 R CB -1.610 28.651 30.300 -0.065 0.000 0.938 24 R HN 0.538 nan 8.270 nan 0.000 0.427 25 D N 0.807 121.139 120.400 -0.113 0.000 2.191 25 D HA -0.226 4.413 4.640 -0.002 0.000 0.190 25 D C 2.146 178.366 176.300 -0.133 0.000 1.007 25 D CA 2.298 56.235 54.000 -0.105 0.000 0.865 25 D CB -0.366 40.372 40.800 -0.104 0.000 0.929 25 D HN 0.374 nan 8.370 nan 0.000 0.447 26 L N 0.200 121.285 121.223 -0.231 0.000 2.095 26 L HA -0.019 4.320 4.340 -0.002 0.000 0.204 26 L C 2.723 179.459 176.870 -0.225 0.000 1.080 26 L CA 1.585 56.226 54.840 -0.332 0.000 0.759 26 L CB -1.482 40.142 42.059 -0.726 0.000 0.914 26 L HN 0.220 nan 8.230 nan 0.000 0.439 27 T N -2.320 112.149 114.554 -0.142 0.000 2.721 27 T HA -0.307 4.042 4.350 -0.002 0.000 0.268 27 T C 1.791 176.549 174.700 0.098 0.000 1.038 27 T CA 1.789 63.980 62.100 0.150 0.000 1.145 27 T CB -0.412 68.658 68.868 0.336 0.000 0.858 27 T HN 0.429 nan 8.240 nan 0.000 0.459 28 Q N 0.404 120.207 119.800 0.004 0.000 1.990 28 Q HA -0.076 4.263 4.340 -0.002 0.000 0.200 28 Q C 2.749 178.749 176.000 0.000 0.000 0.980 28 Q CA 1.372 57.172 55.803 -0.005 0.000 0.832 28 Q CB -0.194 28.528 28.738 -0.027 0.000 0.897 28 Q HN 0.537 nan 8.270 nan 0.000 0.427 29 Q N 0.487 120.276 119.800 -0.018 0.000 2.439 29 Q HA -0.006 4.333 4.340 -0.002 0.000 0.211 29 Q C 0.238 176.253 176.000 0.026 0.000 0.978 29 Q CA 0.856 56.658 55.803 -0.003 0.000 0.897 29 Q CB 0.027 28.757 28.738 -0.013 0.000 0.956 29 Q HN 0.338 nan 8.270 nan 0.000 0.483 30 E N 0.322 120.546 120.200 0.040 0.000 2.232 30 E HA 0.145 4.494 4.350 -0.002 0.000 0.264 30 E C 0.790 177.445 176.600 0.091 0.000 0.973 30 E CA -0.481 55.967 56.400 0.081 0.000 0.849 30 E CB 1.639 31.408 29.700 0.115 0.000 1.198 30 E HN -0.048 nan 8.360 nan 0.000 0.407 31 R N 1.448 122.002 120.500 0.090 0.000 2.132 31 R HA -0.159 4.180 4.340 -0.002 0.000 0.233 31 R C 0.547 176.909 176.300 0.103 0.000 1.125 31 R CA 1.431 57.579 56.100 0.080 0.000 0.914 31 R CB -0.507 29.832 30.300 0.066 0.000 0.845 31 R HN 0.367 nan 8.270 nan 0.000 0.431 32 I N 1.195 121.880 120.570 0.190 0.000 2.575 32 I HA 0.092 4.261 4.170 -0.002 0.000 0.285 32 I C 0.585 176.806 176.117 0.173 0.000 1.085 32 I CA 0.255 61.677 61.300 0.204 0.000 1.403 32 I CB 1.594 39.850 38.000 0.426 0.000 1.409 32 I HN 0.071 nan 8.210 nan 0.000 0.557 33 S N 4.133 119.701 115.700 -0.220 0.000 2.721 33 S HA 0.800 5.269 4.470 -0.002 0.000 0.296 33 S C -0.464 173.634 174.600 -0.837 0.000 1.093 33 S CA -0.648 57.368 58.200 -0.307 0.000 0.959 33 S CB 1.484 64.598 63.200 -0.143 0.000 1.301 33 S HN 0.548 nan 8.310 nan 0.000 0.550 34 L N -0.348 120.626 121.223 -0.414 0.000 2.332 34 L HA 0.682 5.021 4.340 -0.002 0.000 0.242 34 L C -1.497 175.284 176.870 -0.148 0.000 1.127 34 L CA -0.371 54.263 54.840 -0.342 0.000 0.948 34 L CB 2.506 44.487 42.059 -0.130 0.000 1.553 34 L HN 0.681 nan 8.230 nan 0.000 0.419 35 T N 0.239 114.749 114.554 -0.074 0.000 4.158 35 T HA 0.133 4.482 4.350 -0.002 0.000 0.284 35 T C -1.107 173.598 174.700 0.007 0.000 0.649 35 T CA -0.552 61.526 62.100 -0.037 0.000 0.927 35 T CB 0.138 68.977 68.868 -0.049 0.000 1.172 35 T HN 0.462 nan 8.240 nan 0.000 0.479 36 c N 3.240 121.857 118.600 0.029 0.000 2.536 36 c HA 0.727 5.296 4.570 -0.002 0.000 0.396 36 c C 1.399 175.514 174.090 0.042 0.000 1.279 36 c CA -0.346 56.025 56.329 0.070 0.000 2.148 36 c CB -0.290 42.270 42.510 0.082 0.000 2.584 36 c HN 0.722 nan 8.230 nan 0.000 0.579 37 V N 1.858 121.799 119.914 0.044 0.000 3.707 37 V HA 0.757 4.876 4.120 -0.002 0.000 0.293 37 V C -0.721 175.385 176.094 0.021 0.000 1.307 37 V CA -0.646 61.661 62.300 0.012 0.000 0.971 37 V CB 1.279 33.090 31.823 -0.019 0.000 1.263 37 V HN 0.779 nan 8.190 nan 0.000 0.473 38 Q N 0.363 120.163 119.800 0.001 0.000 2.507 38 Q HA 0.426 4.765 4.340 -0.002 0.000 0.248 38 Q C -2.051 173.943 176.000 -0.009 0.000 0.941 38 Q CA -0.468 55.339 55.803 0.007 0.000 1.003 38 Q CB 1.621 30.369 28.738 0.017 0.000 1.517 38 Q HN 0.594 nan 8.270 nan 0.000 0.443 39 K N 2.568 122.961 120.400 -0.011 0.000 2.443 39 K HA 0.676 4.995 4.320 -0.002 0.000 0.252 39 K C 0.128 176.727 176.600 -0.001 0.000 0.933 39 K CA -0.095 56.180 56.287 -0.019 0.000 0.792 39 K CB 1.873 34.347 32.500 -0.043 0.000 1.185 39 K HN 0.706 nan 8.250 nan 0.000 0.425 40 A N 1.721 124.539 122.820 -0.003 0.000 2.032 40 A HA -0.121 4.198 4.320 -0.002 0.000 0.221 40 A C 0.967 178.563 177.584 0.020 0.000 1.165 40 A CA 2.115 54.157 52.037 0.008 0.000 0.645 40 A CB -0.467 18.533 19.000 0.001 0.000 0.807 40 A HN 0.794 nan 8.150 nan 0.000 0.453 41 T N -5.734 108.824 114.554 0.007 0.000 2.831 41 T HA 0.489 4.838 4.350 -0.002 0.000 0.287 41 T C 0.480 175.205 174.700 0.042 0.000 1.070 41 T CA 0.057 62.172 62.100 0.025 0.000 1.010 41 T CB 0.836 69.672 68.868 -0.054 0.000 1.264 41 T HN 0.565 nan 8.240 nan 0.000 0.532 42 Y N 0.130 120.407 120.300 -0.039 0.000 2.503 42 Y HA 0.371 4.920 4.550 -0.002 0.000 0.278 42 Y C 1.579 177.423 175.900 -0.092 0.000 1.111 42 Y CA -0.076 57.986 58.100 -0.064 0.000 1.270 42 Y CB -0.475 37.958 38.460 -0.044 0.000 1.063 42 Y HN 0.295 nan 8.280 nan 0.000 0.548 43 L N 1.164 121.980 121.223 -0.679 0.000 2.093 43 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 43 L C 1.803 178.475 176.870 -0.329 0.000 1.085 43 L CA 1.552 56.058 54.840 -0.557 0.000 0.755 43 L CB -1.240 40.528 42.059 -0.484 0.000 0.904 43 L HN 0.324 nan 8.230 nan 0.000 0.435 44 D N -0.725 119.538 120.400 -0.227 0.000 2.084 44 D HA -0.156 4.483 4.640 -0.002 0.000 0.196 44 D C 2.307 178.507 176.300 -0.166 0.000 0.985 44 D CA 1.161 55.064 54.000 -0.161 0.000 0.826 44 D CB -0.051 40.688 40.800 -0.102 0.000 0.978 44 D HN 0.282 nan 8.370 nan 0.000 0.456 45 c N 0.824 119.342 118.600 -0.137 0.000 2.410 45 c HA -0.113 4.456 4.570 -0.002 0.000 0.281 45 c C 2.586 176.567 174.090 -0.182 0.000 1.318 45 c CA 0.127 56.375 56.329 -0.135 0.000 1.776 45 c CB -0.880 41.573 42.510 -0.095 0.000 1.942 45 c HN 0.313 nan 8.230 nan 0.000 0.508 46 I N 0.427 120.857 120.570 -0.233 0.000 2.400 46 I HA -0.071 4.098 4.170 -0.002 0.000 0.248 46 I C 2.486 178.303 176.117 -0.501 0.000 1.109 46 I CA 1.340 62.448 61.300 -0.320 0.000 1.425 46 I CB -1.201 36.600 38.000 -0.333 0.000 1.094 46 I HN 0.385 nan 8.210 nan 0.000 0.425 47 K N 1.285 121.348 120.400 -0.563 0.000 2.217 47 K HA -0.074 4.245 4.320 -0.002 0.000 0.202 47 K C 2.079 178.555 176.600 -0.207 0.000 1.051 47 K CA 1.059 57.044 56.287 -0.503 0.000 0.952 47 K CB 0.232 32.563 32.500 -0.283 0.000 0.736 47 K HN 0.204 nan 8.250 nan 0.000 0.453 48 A N 2.280 124.990 122.820 -0.182 0.000 1.825 48 A HA -0.131 4.188 4.320 -0.002 0.000 0.214 48 A C 2.107 179.630 177.584 -0.101 0.000 1.206 48 A CA 1.569 53.538 52.037 -0.115 0.000 0.609 48 A CB -0.894 18.038 19.000 -0.113 0.000 0.851 48 A HN 0.474 nan 8.150 nan 0.000 0.445 49 I N -1.693 118.802 120.570 -0.125 0.000 2.194 49 I HA -0.242 3.927 4.170 -0.002 0.000 0.246 49 I C 2.488 178.565 176.117 -0.065 0.000 1.093 49 I CA 1.814 63.053 61.300 -0.102 0.000 1.355 49 I CB -0.957 36.965 38.000 -0.129 0.000 1.046 49 I HN 0.263 nan 8.210 nan 0.000 0.413 50 A N 2.224 124.998 122.820 -0.076 0.000 1.859 50 A HA -0.264 4.054 4.320 -0.002 0.000 0.217 50 A C 1.777 179.380 177.584 0.032 0.000 1.198 50 A CA 2.305 54.344 52.037 0.005 0.000 0.629 50 A CB -1.500 17.530 19.000 0.050 0.000 0.830 50 A HN 0.718 nan 8.150 nan 0.000 0.446 51 N N 0.389 119.102 118.700 0.021 0.000 2.683 51 N HA 0.021 4.760 4.740 -0.002 0.000 0.256 51 N C 0.375 175.886 175.510 0.002 0.000 1.270 51 N CA 0.377 53.441 53.050 0.023 0.000 0.954 51 N CB -0.244 38.257 38.487 0.023 0.000 1.289 51 N HN 0.574 nan 8.380 nan 0.000 0.508 52 N N 1.048 119.747 118.700 -0.002 0.000 2.717 52 N HA -0.274 4.465 4.740 -0.002 0.000 0.248 52 N C 0.356 175.853 175.510 -0.021 0.000 1.099 52 N CA 1.274 54.318 53.050 -0.010 0.000 0.843 52 N CB -0.735 37.750 38.487 -0.003 0.000 1.155 52 N HN 0.518 nan 8.380 nan 0.000 0.580 53 E N -1.070 119.114 120.200 -0.028 0.000 2.409 53 E HA 0.136 4.484 4.350 -0.002 0.000 0.198 53 E C 0.640 177.213 176.600 -0.046 0.000 1.024 53 E CA 1.011 57.390 56.400 -0.034 0.000 0.861 53 E CB 0.028 29.705 29.700 -0.038 0.000 0.788 53 E HN 0.553 nan 8.360 nan 0.000 0.521 54 A N -0.027 122.761 122.820 -0.053 0.000 2.599 54 A HA 0.280 4.599 4.320 -0.002 0.000 0.290 54 A C -0.673 176.875 177.584 -0.061 0.000 1.101 54 A CA -0.774 51.224 52.037 -0.065 0.000 0.674 54 A CB 1.228 20.171 19.000 -0.096 0.000 1.277 54 A HN -0.165 nan 8.150 nan 0.000 0.419 55 D N -0.073 120.291 120.400 -0.060 0.000 2.178 55 D HA 0.457 5.096 4.640 -0.002 0.000 0.217 55 D C 0.912 177.179 176.300 -0.054 0.000 0.992 55 D CA 2.131 56.109 54.000 -0.036 0.000 0.895 55 D CB 0.111 40.908 40.800 -0.004 0.000 1.031 55 D HN 0.989 nan 8.370 nan 0.000 0.453 56 A N -0.684 122.073 122.820 -0.106 0.000 2.588 56 A HA 0.714 5.033 4.320 -0.002 0.000 0.290 56 A C -1.682 175.562 177.584 -0.567 0.000 1.136 56 A CA -0.518 51.408 52.037 -0.185 0.000 0.681 56 A CB 1.640 20.628 19.000 -0.020 0.000 1.282 56 A HN 0.175 nan 8.150 nan 0.000 0.421 57 I N -0.088 120.116 120.570 -0.609 0.000 2.731 57 I HA 0.426 4.595 4.170 -0.002 0.000 0.289 57 I C -0.580 175.315 176.117 -0.370 0.000 1.399 57 I CA -0.169 60.522 61.300 -1.015 0.000 1.048 57 I CB 2.033 39.634 38.000 -0.664 0.000 1.345 57 I HN 0.681 nan 8.210 nan 0.000 0.425 58 S N 7.010 122.681 115.700 -0.048 0.000 2.528 58 S HA 0.627 5.096 4.470 -0.002 0.000 0.277 58 S C -0.554 174.126 174.600 0.134 0.000 1.297 58 S CA -0.126 58.287 58.200 0.356 0.000 1.052 58 S CB 0.118 63.835 63.200 0.861 0.000 0.917 58 S HN 0.455 nan 8.310 nan 0.000 0.492 59 L N 2.862 124.126 121.223 0.069 0.000 2.277 59 L HA 0.604 4.943 4.340 -0.002 0.000 0.254 59 L C -0.335 176.489 176.870 -0.077 0.000 1.044 59 L CA -1.110 53.701 54.840 -0.048 0.000 0.842 59 L CB 1.883 43.929 42.059 -0.022 0.000 1.422 59 L HN 0.559 nan 8.230 nan 0.000 0.422 60 D N -0.876 119.439 120.400 -0.142 0.000 2.437 60 D HA 0.347 4.986 4.640 -0.002 0.000 0.259 60 D C 0.995 177.367 176.300 0.119 0.000 1.118 60 D CA 0.046 54.047 54.000 0.003 0.000 1.017 60 D CB 1.921 42.699 40.800 -0.036 0.000 1.120 60 D HN 0.561 nan 8.370 nan 0.000 0.541 61 G N -0.237 108.656 108.800 0.155 0.000 2.422 61 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.218 61 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.218 61 G C 1.328 176.268 174.900 0.068 0.000 1.140 61 G CA 0.632 45.740 45.100 0.013 0.000 0.775 61 G HN 0.560 nan 8.290 nan 0.000 0.545 62 G N 0.118 109.032 108.800 0.191 0.000 2.443 62 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.219 62 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.219 62 G C 1.762 176.847 174.900 0.308 0.000 1.131 62 G CA 1.041 46.338 45.100 0.328 0.000 0.775 62 G HN 0.560 nan 8.290 nan 0.000 0.547 63 Q N -0.100 119.812 119.800 0.188 0.000 2.304 63 Q HA 0.357 4.696 4.340 -0.002 0.000 0.204 63 Q C 2.800 178.963 176.000 0.270 0.000 0.936 63 Q CA 0.511 56.434 55.803 0.201 0.000 0.878 63 Q CB -0.107 28.558 28.738 -0.122 0.000 0.983 63 Q HN 0.317 nan 8.270 nan 0.000 0.516 64 A N 0.957 123.908 122.820 0.218 0.000 2.148 64 A HA -0.222 4.097 4.320 -0.002 0.000 0.222 64 A C 1.713 179.512 177.584 0.360 0.000 1.161 64 A CA 1.197 53.378 52.037 0.240 0.000 0.662 64 A CB -0.611 18.524 19.000 0.225 0.000 0.799 64 A HN 0.409 nan 8.150 nan 0.000 0.466 65 F N 0.724 120.801 119.950 0.211 0.000 2.074 65 F HA -0.012 4.514 4.527 -0.002 0.000 0.290 65 F C 2.097 178.028 175.800 0.218 0.000 1.118 65 F CA 1.593 59.737 58.000 0.239 0.000 1.199 65 F CB -0.997 38.153 39.000 0.250 0.000 1.012 65 F HN 0.390 nan 8.300 nan 0.000 0.472 66 E N 0.414 120.740 120.200 0.210 0.000 2.097 66 E HA -0.252 4.097 4.350 -0.002 0.000 0.196 66 E C 2.251 178.930 176.600 0.133 0.000 1.000 66 E CA 1.360 57.794 56.400 0.058 0.000 0.804 66 E CB -0.491 29.323 29.700 0.189 0.000 0.740 66 E HN 0.459 nan 8.360 nan 0.000 0.454 67 A N 1.004 123.940 122.820 0.194 0.000 1.969 67 A HA -0.064 4.255 4.320 -0.002 0.000 0.218 67 A C 2.366 180.054 177.584 0.174 0.000 1.169 67 A CA 1.523 53.656 52.037 0.160 0.000 0.635 67 A CB -0.702 18.384 19.000 0.143 0.000 0.810 67 A HN 0.350 nan 8.150 nan 0.000 0.445 68 G N -1.340 107.577 108.800 0.195 0.000 2.813 68 G HA2 0.343 4.302 3.960 -0.002 0.000 0.209 68 G HA3 0.343 4.302 3.960 -0.002 0.000 0.209 68 G C 0.361 175.348 174.900 0.145 0.000 1.150 68 G CA -0.088 45.129 45.100 0.196 0.000 0.785 68 G HN 0.278 nan 8.290 nan 0.000 0.535 69 L N 1.076 122.340 121.223 0.069 0.000 2.418 69 L HA 0.609 4.948 4.340 -0.002 0.000 0.265 69 L C 0.927 177.781 176.870 -0.028 0.000 1.143 69 L CA -1.079 53.741 54.840 -0.033 0.000 0.809 69 L CB 1.020 42.961 42.059 -0.197 0.000 1.124 69 L HN 0.097 nan 8.230 nan 0.000 0.456 70 A N 3.656 126.413 122.820 -0.105 0.000 2.366 70 A HA 0.489 4.808 4.320 -0.002 0.000 0.249 70 A C -1.539 175.765 177.584 -0.466 0.000 1.084 70 A CA -0.701 51.213 52.037 -0.206 0.000 0.794 70 A CB -0.532 18.391 19.000 -0.128 0.000 1.034 70 A HN 0.762 nan 8.150 nan 0.000 0.491 71 P HA 0.021 nan 4.420 nan 0.000 0.245 71 P C 0.170 177.311 177.300 -0.264 0.000 1.212 71 P CA 0.588 63.458 63.100 -0.385 0.000 0.774 71 P CB -0.021 31.487 31.700 -0.320 0.000 0.999 72 Y N 0.837 121.128 120.300 -0.015 0.000 2.145 72 Y HA -0.065 4.483 4.550 -0.002 0.000 0.286 72 Y C 1.202 177.106 175.900 0.006 0.000 1.145 72 Y CA 0.036 58.131 58.100 -0.008 0.000 1.148 72 Y CB -1.424 37.028 38.460 -0.014 0.000 0.981 72 Y HN -0.129 nan 8.280 nan 0.000 0.507 73 K N 0.894 121.375 120.400 0.136 0.000 3.834 73 K HA -0.206 4.113 4.320 -0.002 0.000 0.276 73 K C -0.905 175.762 176.600 0.110 0.000 0.850 73 K CA 0.145 56.495 56.287 0.104 0.000 0.704 73 K CB -1.735 30.802 32.500 0.062 0.000 1.644 73 K HN 0.300 nan 8.250 nan 0.000 0.440 74 L N 1.328 122.627 121.223 0.128 0.000 2.326 74 L HA 0.239 4.578 4.340 -0.002 0.000 0.278 74 L C 0.773 177.693 176.870 0.085 0.000 1.092 74 L CA -0.480 54.416 54.840 0.093 0.000 0.810 74 L CB 0.950 43.055 42.059 0.077 0.000 1.153 74 L HN 0.110 nan 8.230 nan 0.000 0.439 75 K N 3.969 124.405 120.400 0.060 0.000 2.144 75 K HA 0.333 4.652 4.320 -0.002 0.000 0.270 75 K C -2.336 174.278 176.600 0.024 0.000 1.005 75 K CA -1.554 54.761 56.287 0.047 0.000 0.932 75 K CB 1.091 33.611 32.500 0.032 0.000 1.021 75 K HN 0.303 nan 8.250 nan 0.000 0.462 76 P HA 0.078 nan 4.420 nan 0.000 0.288 76 P C 0.042 177.285 177.300 -0.094 0.000 1.363 76 P CA -0.261 62.789 63.100 -0.083 0.000 0.837 76 P CB 0.381 31.981 31.700 -0.168 0.000 0.981 77 I N 1.789 122.329 120.570 -0.051 0.000 2.703 77 I HA 0.471 4.640 4.170 -0.002 0.000 0.259 77 I C 0.506 176.584 176.117 -0.065 0.000 1.151 77 I CA 0.306 61.584 61.300 -0.037 0.000 1.470 77 I CB -0.069 37.964 38.000 0.055 0.000 1.112 77 I HN 0.257 nan 8.210 nan 0.000 0.437 78 A N 0.531 123.327 122.820 -0.040 0.000 2.547 78 A HA 0.854 5.173 4.320 -0.002 0.000 0.298 78 A C -0.438 177.135 177.584 -0.017 0.000 1.062 78 A CA -0.290 51.734 52.037 -0.022 0.000 0.748 78 A CB 0.196 19.258 19.000 0.103 0.000 1.288 78 A HN 0.509 nan 8.150 nan 0.000 0.396 79 A N 1.417 124.230 122.820 -0.011 0.000 2.301 79 A HA 0.843 5.162 4.320 -0.002 0.000 0.287 79 A C 0.140 177.740 177.584 0.026 0.000 1.274 79 A CA -0.296 51.763 52.037 0.037 0.000 0.865 79 A CB 0.367 19.475 19.000 0.180 0.000 1.324 79 A HN 0.812 nan 8.150 nan 0.000 0.508 80 E N -1.401 118.790 120.200 -0.014 0.000 2.299 80 E HA 0.551 4.900 4.350 -0.002 0.000 0.265 80 E C -1.203 175.123 176.600 -0.457 0.000 0.911 80 E CA -0.890 55.414 56.400 -0.159 0.000 0.789 80 E CB 2.086 31.731 29.700 -0.092 0.000 1.246 80 E HN 0.626 nan 8.360 nan 0.000 0.427 81 V N -1.307 118.238 119.914 -0.615 0.000 3.040 81 V HA 0.662 4.781 4.120 -0.002 0.000 0.312 81 V C -1.322 174.216 176.094 -0.927 0.000 1.115 81 V CA -0.749 61.101 62.300 -0.750 0.000 0.998 81 V CB 0.844 32.470 31.823 -0.327 0.000 1.042 81 V HN 0.678 nan 8.190 nan 0.000 0.433 82 Y N 0.071 120.257 120.300 -0.190 0.000 2.698 82 Y HA 0.771 5.320 4.550 -0.002 0.000 0.332 82 Y C -0.404 175.344 175.900 -0.253 0.000 1.119 82 Y CA -1.272 56.684 58.100 -0.241 0.000 1.109 82 Y CB 1.062 39.323 38.460 -0.331 0.000 1.308 82 Y HN 0.782 nan 8.280 nan 0.000 0.499 83 E N -0.223 119.922 120.200 -0.092 0.000 2.063 83 E HA 0.399 4.747 4.350 -0.002 0.000 0.265 83 E C -0.988 175.581 176.600 -0.051 0.000 0.919 83 E CA -0.286 56.068 56.400 -0.077 0.000 0.756 83 E CB 0.628 30.316 29.700 -0.020 0.000 1.120 83 E HN 0.571 nan 8.360 nan 0.000 0.414 84 H N 1.755 120.870 119.070 0.074 0.000 5.025 84 H HA 0.475 5.030 4.556 -0.001 0.000 0.095 84 H C 0.338 175.690 175.328 0.040 0.000 1.287 84 H CA 0.932 57.015 56.048 0.059 0.000 0.619 84 H CB 0.537 30.351 29.762 0.088 0.000 1.585 84 H HN 0.525 nan 8.280 nan 0.000 0.173 85 T N -0.985 113.689 114.554 0.201 0.000 3.824 85 T HA 0.015 4.364 4.350 -0.002 0.000 0.274 85 T C 1.443 176.196 174.700 0.088 0.000 0.906 85 T CA 0.384 62.549 62.100 0.108 0.000 1.170 85 T CB 0.279 69.195 68.868 0.081 0.000 1.047 85 T HN 0.113 nan 8.240 nan 0.000 0.421 86 E N 1.672 121.933 120.200 0.102 0.000 2.217 86 E HA 0.005 4.354 4.350 -0.002 0.000 0.219 86 E C 1.313 177.940 176.600 0.045 0.000 1.070 86 E CA 2.146 58.589 56.400 0.072 0.000 0.889 86 E CB -0.263 29.491 29.700 0.090 0.000 0.768 86 E HN 0.717 nan 8.360 nan 0.000 0.465 87 G N -1.358 107.472 108.800 0.049 0.000 2.562 87 G HA2 0.275 4.234 3.960 -0.002 0.000 0.190 87 G HA3 0.275 4.234 3.960 -0.002 0.000 0.190 87 G C -1.222 173.693 174.900 0.024 0.000 1.196 87 G CA -0.252 44.866 45.100 0.029 0.000 0.986 87 G HN 0.194 nan 8.290 nan 0.000 0.512 88 S N 1.722 117.428 115.700 0.009 0.000 3.158 88 S HA 0.452 4.921 4.470 -0.002 0.000 0.215 88 S C 0.332 174.919 174.600 -0.021 0.000 1.359 88 S CA 0.260 58.454 58.200 -0.011 0.000 0.974 88 S CB -0.286 62.906 63.200 -0.014 0.000 1.336 88 S HN 1.203 nan 8.310 nan 0.000 0.488 89 T N 1.320 115.872 114.554 -0.004 0.000 2.777 89 T HA 0.016 4.365 4.350 -0.002 0.000 0.273 89 T C 0.663 175.340 174.700 -0.038 0.000 1.016 89 T CA 0.080 62.191 62.100 0.019 0.000 1.156 89 T CB -0.193 68.728 68.868 0.089 0.000 1.019 89 T HN 0.610 nan 8.240 nan 0.000 0.503 90 T N 0.273 114.816 114.554 -0.019 0.000 3.328 90 T HA 0.395 4.744 4.350 -0.002 0.000 0.305 90 T C 0.482 175.193 174.700 0.017 0.000 0.939 90 T CA -0.040 62.041 62.100 -0.030 0.000 0.950 90 T CB 0.098 68.974 68.868 0.014 0.000 1.182 90 T HN 0.961 nan 8.240 nan 0.000 0.545 91 S N 0.210 115.892 115.700 -0.030 0.000 2.800 91 S HA 0.758 5.227 4.470 -0.002 0.000 0.293 91 S C -2.403 172.102 174.600 -0.159 0.000 1.209 91 S CA -0.771 57.398 58.200 -0.052 0.000 0.884 91 S CB 1.624 64.859 63.200 0.058 0.000 1.244 91 S HN 0.003 nan 8.310 nan 0.000 0.540 92 Y N 0.517 120.873 120.300 0.094 0.000 2.379 92 Y HA 0.403 4.952 4.550 -0.001 0.000 0.342 92 Y C -1.219 174.668 175.900 -0.021 0.000 1.126 92 Y CA -1.569 56.543 58.100 0.021 0.000 1.310 92 Y CB 0.045 38.528 38.460 0.039 0.000 1.115 92 Y HN 0.643 nan 8.280 nan 0.000 0.505 93 Y N 1.367 121.441 120.300 -0.377 0.000 2.881 93 Y HA 0.180 4.729 4.550 -0.002 0.000 0.335 93 Y C 0.894 176.664 175.900 -0.217 0.000 1.263 93 Y CA -0.296 57.585 58.100 -0.366 0.000 1.572 93 Y CB 0.198 38.442 38.460 -0.359 0.000 1.237 93 Y HN 0.587 nan 8.280 nan 0.000 0.568 94 A N 5.346 128.210 122.820 0.073 0.000 2.294 94 A HA 0.545 4.864 4.320 -0.002 0.000 0.316 94 A C -0.103 177.588 177.584 0.179 0.000 1.359 94 A CA -0.421 51.688 52.037 0.119 0.000 0.956 94 A CB 0.267 19.336 19.000 0.115 0.000 1.155 94 A HN 0.640 nan 8.150 nan 0.000 0.544 95 V N 1.996 122.036 119.914 0.211 0.000 4.263 95 V HA 0.972 5.091 4.120 -0.002 0.000 0.280 95 V C 0.213 176.453 176.094 0.243 0.000 1.327 95 V CA 0.343 62.832 62.300 0.314 0.000 0.863 95 V CB 1.979 33.981 31.823 0.299 0.000 1.289 95 V HN 1.605 nan 8.190 nan 0.000 0.450 96 A N -0.151 122.857 122.820 0.312 0.000 2.573 96 A HA 0.655 4.974 4.320 -0.002 0.000 0.299 96 A C -1.672 176.072 177.584 0.266 0.000 1.060 96 A CA 0.136 52.345 52.037 0.286 0.000 0.736 96 A CB 1.340 20.556 19.000 0.360 0.000 1.280 96 A HN 1.541 nan 8.150 nan 0.000 0.401 97 V N 2.781 122.806 119.914 0.185 0.000 2.733 97 V HA 0.841 4.960 4.120 -0.002 0.000 0.306 97 V C -1.319 174.845 176.094 0.116 0.000 1.084 97 V CA -0.218 62.178 62.300 0.159 0.000 0.905 97 V CB 1.581 33.498 31.823 0.157 0.000 1.010 97 V HN 1.870 nan 8.190 nan 0.000 0.424 98 V N 5.835 125.832 119.914 0.137 0.000 3.158 98 V HA 0.656 4.775 4.120 -0.002 0.000 0.311 98 V C -0.213 176.004 176.094 0.203 0.000 1.181 98 V CA -0.981 61.401 62.300 0.138 0.000 1.054 98 V CB 2.655 34.539 31.823 0.102 0.000 1.085 98 V HN 1.003 nan 8.190 nan 0.000 0.446 99 K N 1.624 122.152 120.400 0.213 0.000 2.258 99 K HA 0.268 4.587 4.320 -0.002 0.000 0.264 99 K C -0.387 176.250 176.600 0.061 0.000 1.007 99 K CA -0.288 56.097 56.287 0.163 0.000 0.941 99 K CB 0.537 33.105 32.500 0.113 0.000 0.966 99 K HN 0.553 nan 8.250 nan 0.000 0.480 100 K N 0.326 120.731 120.400 0.008 0.000 2.397 100 K HA 0.023 4.342 4.320 -0.002 0.000 0.265 100 K C 0.484 177.079 176.600 -0.008 0.000 0.982 100 K CA 1.227 57.509 56.287 -0.009 0.000 0.931 100 K CB 0.184 32.664 32.500 -0.033 0.000 0.943 100 K HN 0.709 nan 8.250 nan 0.000 0.501 101 G N 1.855 110.648 108.800 -0.012 0.000 2.204 101 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.244 101 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.244 101 G C -0.250 174.652 174.900 0.005 0.000 1.062 101 G CA 0.284 45.381 45.100 -0.005 0.000 0.798 101 G HN 0.914 nan 8.290 nan 0.000 0.496 102 T N -0.803 113.736 114.554 -0.025 0.000 2.743 102 T HA 0.520 4.869 4.350 -0.002 0.000 0.293 102 T C 0.504 175.186 174.700 -0.030 0.000 0.945 102 T CA -0.092 61.985 62.100 -0.039 0.000 1.030 102 T CB 1.639 70.393 68.868 -0.190 0.000 0.912 102 T HN 0.370 nan 8.240 nan 0.000 0.483 103 E N 3.105 123.361 120.200 0.093 0.000 2.422 103 E HA 0.401 4.750 4.350 -0.002 0.000 0.267 103 E C -0.226 176.531 176.600 0.262 0.000 1.466 103 E CA -0.782 55.696 56.400 0.130 0.000 1.767 103 E CB -1.194 28.579 29.700 0.123 0.000 1.471 103 E HN 0.753 nan 8.360 nan 0.000 0.446 104 F N -3.365 116.604 119.950 0.031 0.000 2.900 104 F HA 0.617 5.142 4.527 -0.002 0.000 0.321 104 F C -0.108 175.720 175.800 0.046 0.000 1.160 104 F CA -0.912 57.108 58.000 0.034 0.000 0.890 104 F CB 0.744 39.764 39.000 0.034 0.000 1.334 104 F HN -0.247 nan 8.300 nan 0.000 0.459 105 T N -0.205 114.471 114.554 0.203 0.000 3.321 105 T HA 0.282 4.630 4.350 -0.002 0.000 0.251 105 T C 0.314 175.182 174.700 0.280 0.000 0.999 105 T CA 1.181 63.302 62.100 0.035 0.000 1.186 105 T CB 0.700 69.600 68.868 0.054 0.000 1.163 105 T HN 0.834 nan 8.240 nan 0.000 0.399 106 V N 0.456 120.606 119.914 0.393 0.000 3.210 106 V HA 0.108 4.227 4.120 -0.002 0.000 0.251 106 V C 0.197 176.437 176.094 0.243 0.000 1.795 106 V CA 0.069 62.601 62.300 0.386 0.000 0.999 106 V CB -0.056 31.941 31.823 0.289 0.000 0.941 106 V HN 0.301 nan 8.190 nan 0.000 0.358 107 N N 1.304 120.110 118.700 0.176 0.000 2.585 107 N HA -0.102 4.637 4.740 -0.002 0.000 0.188 107 N C 0.075 175.642 175.510 0.094 0.000 1.102 107 N CA 1.807 54.925 53.050 0.113 0.000 0.920 107 N CB 0.145 38.679 38.487 0.079 0.000 0.963 107 N HN 0.714 nan 8.380 nan 0.000 0.447 108 D N -0.565 119.893 120.400 0.096 0.000 2.527 108 D HA 0.049 4.688 4.640 -0.002 0.000 0.224 108 D C 0.835 177.079 176.300 -0.093 0.000 1.217 108 D CA -0.280 53.734 54.000 0.023 0.000 0.819 108 D CB 0.094 40.916 40.800 0.037 0.000 1.061 108 D HN -0.056 nan 8.370 nan 0.000 0.515 109 L N 1.004 122.163 121.223 -0.107 0.000 2.711 109 L HA 0.096 4.435 4.340 -0.002 0.000 0.242 109 L C 0.963 177.654 176.870 -0.298 0.000 1.153 109 L CA 0.932 55.591 54.840 -0.302 0.000 0.898 109 L CB -0.516 41.444 42.059 -0.164 0.000 1.044 109 L HN -0.083 nan 8.230 nan 0.000 0.437 110 Q N -0.591 119.135 119.800 -0.123 0.000 2.600 110 Q HA 0.274 4.613 4.340 -0.002 0.000 0.276 110 Q C 1.074 176.979 176.000 -0.157 0.000 1.006 110 Q CA 0.626 56.389 55.803 -0.067 0.000 0.942 110 Q CB -0.314 28.495 28.738 0.118 0.000 1.383 110 Q HN 0.503 nan 8.270 nan 0.000 0.414 111 G N -0.711 107.922 108.800 -0.278 0.000 4.094 111 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.177 111 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.177 111 G C -0.276 174.504 174.900 -0.199 0.000 1.135 111 G CA -0.636 44.348 45.100 -0.193 0.000 0.922 111 G HN 0.245 nan 8.290 nan 0.000 0.533 112 K N 1.723 121.964 120.400 -0.265 0.000 2.339 112 K HA 0.406 4.725 4.320 -0.002 0.000 0.260 112 K C 1.189 177.712 176.600 -0.128 0.000 0.989 112 K CA 0.781 56.942 56.287 -0.211 0.000 0.888 112 K CB 0.395 32.709 32.500 -0.310 0.000 0.983 112 K HN 0.397 nan 8.250 nan 0.000 0.515 113 T N -2.328 112.194 114.554 -0.053 0.000 2.810 113 T HA 0.501 4.850 4.350 -0.002 0.000 0.277 113 T C 0.370 175.093 174.700 0.038 0.000 0.973 113 T CA -0.350 61.758 62.100 0.014 0.000 0.949 113 T CB 1.112 69.983 68.868 0.005 0.000 1.075 113 T HN 0.617 nan 8.240 nan 0.000 0.537 114 S N -1.407 114.323 115.700 0.050 0.000 3.359 114 S HA 0.742 5.211 4.470 -0.002 0.000 0.323 114 S C -0.984 173.574 174.600 -0.070 0.000 1.143 114 S CA -0.819 57.388 58.200 0.012 0.000 0.989 114 S CB 1.147 64.447 63.200 0.167 0.000 1.375 114 S HN 1.193 nan 8.310 nan 0.000 0.728 115 c N 0.781 119.319 118.600 -0.102 0.000 3.246 115 c HA 0.436 5.005 4.570 -0.002 0.000 0.448 115 c C -0.802 173.316 174.090 0.046 0.000 0.919 115 c CA -0.299 55.976 56.329 -0.091 0.000 1.207 115 c CB -0.429 42.014 42.510 -0.112 0.000 1.630 115 c HN 0.946 nan 8.230 nan 0.000 0.632 116 H N 0.743 119.730 119.070 -0.139 0.000 2.960 116 H HA 0.532 5.087 4.556 -0.002 0.000 0.302 116 H C 1.046 176.303 175.328 -0.117 0.000 1.515 116 H CA 0.134 56.134 56.048 -0.080 0.000 1.431 116 H CB 1.733 31.535 29.762 0.067 0.000 1.890 116 H HN 0.606 nan 8.280 nan 0.000 0.762 117 T N -2.481 112.105 114.554 0.053 0.000 3.018 117 T HA 0.391 4.740 4.350 -0.002 0.000 0.246 117 T C 0.817 175.485 174.700 -0.053 0.000 1.026 117 T CA 0.384 62.429 62.100 -0.090 0.000 1.081 117 T CB 0.611 69.344 68.868 -0.226 0.000 0.970 117 T HN 0.758 nan 8.240 nan 0.000 0.475 118 G N 1.502 110.316 108.800 0.023 0.000 2.441 118 G HA2 0.464 4.423 3.960 -0.002 0.000 0.294 118 G HA3 0.464 4.423 3.960 -0.002 0.000 0.294 118 G C -1.427 173.484 174.900 0.018 0.000 1.393 118 G CA -0.536 44.558 45.100 -0.010 0.000 0.796 118 G HN 0.512 nan 8.290 nan 0.000 0.494 119 L N -0.739 120.402 121.223 -0.135 0.000 2.479 119 L HA 0.745 5.084 4.340 -0.002 0.000 0.249 119 L C 1.476 178.208 176.870 -0.229 0.000 1.178 119 L CA 0.555 55.172 54.840 -0.373 0.000 0.811 119 L CB -0.433 41.235 42.059 -0.652 0.000 1.187 119 L HN 2.142 nan 8.230 nan 0.000 0.480 120 G N 0.479 109.039 108.800 -0.399 0.000 2.393 120 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.304 120 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.304 120 G C 0.607 175.582 174.900 0.126 0.000 0.977 120 G CA 0.936 46.024 45.100 -0.019 0.000 0.803 120 G HN 0.753 nan 8.290 nan 0.000 0.511 121 R N 0.101 120.695 120.500 0.157 0.000 2.604 121 R HA 0.534 4.873 4.340 -0.002 0.000 0.287 121 R C 1.804 178.203 176.300 0.166 0.000 0.970 121 R CA 0.261 56.445 56.100 0.140 0.000 0.946 121 R CB 1.176 31.526 30.300 0.083 0.000 1.127 121 R HN 0.343 nan 8.270 nan 0.000 0.473 122 S N 3.358 119.155 115.700 0.161 0.000 2.341 122 S HA -0.328 4.141 4.470 -0.002 0.000 0.495 122 S C 1.836 176.469 174.600 0.055 0.000 1.100 122 S CA 1.276 59.556 58.200 0.134 0.000 2.870 122 S CB -1.036 62.294 63.200 0.217 0.000 1.820 122 S HN 0.731 nan 8.310 nan 0.000 0.390 123 A N 1.617 124.484 122.820 0.078 0.000 2.001 123 A HA -0.106 4.213 4.320 -0.002 0.000 0.224 123 A C 2.329 179.890 177.584 -0.039 0.000 1.203 123 A CA 2.779 54.829 52.037 0.022 0.000 0.667 123 A CB -2.074 17.006 19.000 0.132 0.000 0.823 123 A HN 1.067 nan 8.150 nan 0.000 0.473 124 G N -2.241 106.568 108.800 0.014 0.000 2.499 124 G HA2 0.006 3.965 3.960 -0.002 0.000 0.213 124 G HA3 0.006 3.965 3.960 -0.002 0.000 0.213 124 G C 1.239 176.041 174.900 -0.164 0.000 1.230 124 G CA 0.709 45.780 45.100 -0.048 0.000 0.813 124 G HN 0.613 nan 8.290 nan 0.000 0.542 125 W N 0.876 122.096 121.300 -0.132 0.000 2.727 125 W HA 0.018 4.676 4.660 -0.002 0.000 0.623 125 W C 1.867 178.328 176.519 -0.096 0.000 2.049 125 W CA 0.529 57.859 57.345 -0.025 0.000 1.011 125 W CB -0.353 29.148 29.460 0.069 0.000 3.084 125 W HN 0.226 nan 8.180 nan 0.000 0.663 126 N N 0.709 119.492 118.700 0.137 0.000 1.290 126 N HA -0.384 4.355 4.740 -0.002 0.000 0.112 126 N C 1.344 176.687 175.510 -0.278 0.000 0.231 126 N CA 3.318 56.333 53.050 -0.059 0.000 1.045 126 N CB -1.601 36.894 38.487 0.014 0.000 0.833 126 N HN 0.378 nan 8.380 nan 0.000 1.213 127 I N 1.678 122.078 120.570 -0.283 0.000 2.043 127 I HA -0.253 3.916 4.170 -0.002 0.000 0.231 127 I C -0.643 175.239 176.117 -0.393 0.000 1.024 127 I CA 1.897 63.002 61.300 -0.326 0.000 1.309 127 I CB -1.555 36.298 38.000 -0.245 0.000 1.030 127 I HN 0.206 nan 8.210 nan 0.000 0.389 128 P HA -0.153 nan 4.420 nan 0.000 0.218 128 P C 1.692 178.697 177.300 -0.492 0.000 1.148 128 P CA 1.365 63.854 63.100 -1.018 0.000 0.822 128 P CB -0.000 30.305 31.700 -2.324 0.000 0.784 129 I N -0.628 119.663 120.570 -0.465 0.000 2.226 129 I HA -0.133 4.036 4.170 -0.002 0.000 0.245 129 I C 2.406 178.373 176.117 -0.250 0.000 1.100 129 I CA 1.846 62.925 61.300 -0.368 0.000 1.374 129 I CB -1.641 35.881 38.000 -0.796 0.000 1.057 129 I HN -0.038 nan 8.210 nan 0.000 0.413 130 G N -0.643 107.987 108.800 -0.285 0.000 2.408 130 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.215 130 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.215 130 G C 1.703 176.459 174.900 -0.239 0.000 1.156 130 G CA 1.127 46.051 45.100 -0.293 0.000 0.793 130 G HN 0.444 nan 8.290 nan 0.000 0.535 131 T N 0.482 114.961 114.554 -0.125 0.000 2.720 131 T HA -0.091 4.258 4.350 -0.002 0.000 0.268 131 T C 2.232 176.966 174.700 0.057 0.000 1.037 131 T CA 1.050 63.156 62.100 0.009 0.000 1.144 131 T CB -0.295 68.740 68.868 0.280 0.000 0.864 131 T HN -0.008 nan 8.240 nan 0.000 0.444 132 L N 0.618 121.889 121.223 0.081 0.000 2.141 132 L HA 0.253 4.592 4.340 -0.002 0.000 0.209 132 L C 2.496 179.345 176.870 -0.034 0.000 1.094 132 L CA 0.900 55.786 54.840 0.076 0.000 0.763 132 L CB -1.284 40.870 42.059 0.157 0.000 0.908 132 L HN 0.310 nan 8.230 nan 0.000 0.437 133 L N -1.501 119.689 121.223 -0.056 0.000 2.056 133 L HA -0.227 4.112 4.340 -0.002 0.000 0.207 133 L C 2.358 179.257 176.870 0.047 0.000 1.078 133 L CA 1.212 56.029 54.840 -0.038 0.000 0.749 133 L CB -0.216 41.798 42.059 -0.076 0.000 0.901 133 L HN 0.416 nan 8.230 nan 0.000 0.433 134 H N -0.623 118.406 119.070 -0.068 0.000 2.529 134 H HA -0.040 4.515 4.556 -0.002 0.000 0.277 134 H C 1.242 176.539 175.328 -0.051 0.000 0.999 134 H CA 0.247 56.258 56.048 -0.063 0.000 1.256 134 H CB 0.329 30.047 29.762 -0.072 0.000 1.402 134 H HN 0.365 nan 8.280 nan 0.000 0.566 135 R N 0.030 120.572 120.500 0.071 0.000 2.568 135 R HA 0.208 4.547 4.340 -0.002 0.000 0.288 135 R C 1.209 177.512 176.300 0.006 0.000 1.077 135 R CA 0.463 56.576 56.100 0.023 0.000 1.102 135 R CB 0.007 30.315 30.300 0.013 0.000 1.278 135 R HN 0.156 nan 8.270 nan 0.000 0.560 136 G N 0.836 109.639 108.800 0.004 0.000 2.317 136 G HA2 -0.509 3.450 3.960 -0.002 0.000 0.265 136 G HA3 -0.509 3.450 3.960 -0.002 0.000 0.265 136 G C 1.308 176.168 174.900 -0.066 0.000 0.983 136 G CA 0.846 45.935 45.100 -0.019 0.000 0.641 136 G HN 0.611 nan 8.290 nan 0.000 0.556 137 A N 0.131 122.901 122.820 -0.083 0.000 1.923 137 A HA -0.010 4.309 4.320 -0.002 0.000 0.222 137 A C 1.473 178.838 177.584 -0.365 0.000 1.258 137 A CA 1.826 53.779 52.037 -0.140 0.000 0.670 137 A CB -0.486 18.468 19.000 -0.076 0.000 0.834 137 A HN 1.228 nan 8.150 nan 0.000 0.470 138 I N -0.192 120.032 120.570 -0.578 0.000 2.287 138 I HA 0.184 4.353 4.170 -0.002 0.000 0.290 138 I C 0.300 176.316 176.117 -0.168 0.000 1.069 138 I CA -0.355 60.570 61.300 -0.625 0.000 1.237 138 I CB 0.931 38.480 38.000 -0.753 0.000 1.418 138 I HN 0.259 nan 8.210 nan 0.000 0.481 139 E N 6.624 126.773 120.200 -0.086 0.000 2.406 139 E HA -0.093 4.256 4.350 -0.002 0.000 0.247 139 E C -1.665 175.023 176.600 0.146 0.000 1.160 139 E CA 0.343 56.758 56.400 0.026 0.000 0.950 139 E CB 0.412 30.124 29.700 0.020 0.000 0.993 139 E HN 0.561 nan 8.360 nan 0.000 0.472 140 W N 5.034 126.295 121.300 -0.065 0.000 3.425 140 W HA 0.154 4.813 4.660 -0.002 0.000 0.318 140 W C -0.200 176.311 176.519 -0.013 0.000 1.201 140 W CA -0.913 56.410 57.345 -0.036 0.000 1.212 140 W CB 1.060 30.491 29.460 -0.049 0.000 1.355 140 W HN 0.472 nan 8.180 nan 0.000 0.515 141 E N 2.982 123.250 120.200 0.112 0.000 2.467 141 E HA 0.428 4.777 4.350 -0.002 0.000 0.213 141 E C 0.428 176.872 176.600 -0.259 0.000 0.823 141 E CA 0.436 56.767 56.400 -0.114 0.000 1.233 141 E CB 1.429 31.144 29.700 0.026 0.000 1.233 141 E HN 0.535 nan 8.360 nan 0.000 0.585 142 G N 0.924 109.674 108.800 -0.082 0.000 2.655 142 G HA2 0.362 4.321 3.960 -0.002 0.000 0.296 142 G HA3 0.362 4.321 3.960 -0.002 0.000 0.296 142 G C 0.218 175.571 174.900 0.754 0.000 1.485 142 G CA -0.662 44.495 45.100 0.094 0.000 0.869 142 G HN -0.016 nan 8.290 nan 0.000 0.540 143 I N -0.447 120.545 120.570 0.703 0.000 2.462 143 I HA -0.181 3.988 4.170 -0.002 0.000 0.259 143 I C 1.813 178.097 176.117 0.278 0.000 1.156 143 I CA 1.205 62.849 61.300 0.573 0.000 1.417 143 I CB 0.241 38.479 38.000 0.396 0.000 1.088 143 I HN 0.430 nan 8.210 nan 0.000 0.442 144 E N 0.127 120.469 120.200 0.237 0.000 2.452 144 E HA 0.091 4.440 4.350 -0.002 0.000 0.293 144 E C 0.453 177.126 176.600 0.122 0.000 1.535 144 E CA 0.064 56.546 56.400 0.137 0.000 1.816 144 E CB -0.064 29.698 29.700 0.104 0.000 1.494 144 E HN 0.126 nan 8.360 nan 0.000 0.464 145 S N -0.899 114.869 115.700 0.114 0.000 2.518 145 S HA 0.240 4.708 4.470 -0.002 0.000 0.174 145 S C 0.122 174.710 174.600 -0.020 0.000 0.802 145 S CA 0.028 58.272 58.200 0.073 0.000 1.700 145 S CB 0.238 63.513 63.200 0.126 0.000 1.216 145 S HN 0.348 nan 8.310 nan 0.000 0.574 146 G N 1.574 110.305 108.800 -0.114 0.000 3.405 146 G HA2 0.253 4.212 3.960 -0.002 0.000 0.237 146 G HA3 0.253 4.212 3.960 -0.002 0.000 0.237 146 G C -0.361 174.008 174.900 -0.886 0.000 3.921 146 G CA 0.164 44.995 45.100 -0.448 0.000 0.434 146 G HN 0.393 nan 8.290 nan 0.000 0.286 147 S N -0.358 115.120 115.700 -0.370 0.000 2.553 147 S HA 0.068 4.537 4.470 -0.002 0.000 0.271 147 S C 1.968 176.230 174.600 -0.562 0.000 1.362 147 S CA 0.434 58.507 58.200 -0.213 0.000 1.010 147 S CB 1.158 64.357 63.200 -0.001 0.000 0.865 147 S HN 1.230 nan 8.310 nan 0.000 0.543 148 V N 2.591 122.463 119.914 -0.071 0.000 2.660 148 V HA -0.143 3.976 4.120 -0.002 0.000 0.257 148 V C 2.086 178.325 176.094 0.242 0.000 1.088 148 V CA 2.519 64.929 62.300 0.183 0.000 1.106 148 V CB -0.682 31.544 31.823 0.672 0.000 0.686 148 V HN 0.858 nan 8.190 nan 0.000 0.481 149 E N -1.364 118.901 120.200 0.108 0.000 2.079 149 E HA -0.121 4.228 4.350 -0.002 0.000 0.191 149 E C 2.185 178.778 176.600 -0.013 0.000 0.961 149 E CA 0.619 57.071 56.400 0.087 0.000 0.823 149 E CB -0.092 29.620 29.700 0.020 0.000 0.789 149 E HN 0.642 nan 8.360 nan 0.000 0.459 150 Q N 0.917 120.658 119.800 -0.098 0.000 1.975 150 Q HA -0.175 4.164 4.340 -0.002 0.000 0.205 150 Q C 2.328 178.232 176.000 -0.159 0.000 0.990 150 Q CA 1.558 57.287 55.803 -0.124 0.000 0.845 150 Q CB -0.301 28.349 28.738 -0.147 0.000 0.913 150 Q HN 0.205 nan 8.270 nan 0.000 0.420 151 A N 0.394 122.988 122.820 -0.376 0.000 1.971 151 A HA -0.242 4.077 4.320 -0.002 0.000 0.222 151 A C 2.321 179.909 177.584 0.008 0.000 1.182 151 A CA 1.869 53.687 52.037 -0.364 0.000 0.649 151 A CB -1.091 17.407 19.000 -0.835 0.000 0.818 151 A HN 0.274 nan 8.150 nan 0.000 0.458 152 V N -0.370 119.610 119.914 0.109 0.000 2.252 152 V HA -0.349 3.770 4.120 -0.002 0.000 0.249 152 V C 3.063 179.391 176.094 0.389 0.000 1.056 152 V CA 2.315 64.841 62.300 0.376 0.000 1.022 152 V CB -1.373 30.506 31.823 0.092 0.000 0.641 152 V HN 0.702 nan 8.190 nan 0.000 0.445 153 A N -0.233 122.680 122.820 0.156 0.000 1.873 153 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 153 A C 1.791 179.459 177.584 0.139 0.000 1.193 153 A CA 1.966 54.073 52.037 0.116 0.000 0.629 153 A CB -0.447 18.578 19.000 0.040 0.000 0.826 153 A HN 0.506 nan 8.150 nan 0.000 0.447 154 K N -1.571 118.898 120.400 0.115 0.000 3.100 154 K HA 0.341 4.660 4.320 -0.002 0.000 0.256 154 K C -0.034 176.685 176.600 0.198 0.000 1.146 154 K CA 0.024 56.371 56.287 0.101 0.000 1.233 154 K CB -0.220 32.300 32.500 0.033 0.000 1.226 154 K HN 0.521 nan 8.250 nan 0.000 0.442 155 F N -1.674 118.286 119.950 0.017 0.000 1.919 155 F HA 0.308 4.835 4.527 -0.001 0.000 0.298 155 F C -0.487 175.200 175.800 -0.189 0.000 1.024 155 F CA -0.559 57.385 58.000 -0.094 0.000 1.207 155 F CB 0.236 39.188 39.000 -0.080 0.000 1.517 155 F HN -0.072 nan 8.300 nan 0.000 0.549 156 F N 0.430 120.335 119.950 -0.074 0.000 2.266 156 F HA 0.495 5.021 4.527 -0.002 0.000 0.306 156 F C 1.707 177.446 175.800 -0.102 0.000 1.016 156 F CA 0.753 58.632 58.000 -0.201 0.000 1.127 156 F CB 0.377 39.274 39.000 -0.173 0.000 1.735 156 F HN -0.127 nan 8.300 nan 0.000 0.540 157 S N -1.242 114.556 115.700 0.164 0.000 2.631 157 S HA 0.578 5.047 4.470 -0.002 0.000 0.248 157 S C -0.909 173.718 174.600 0.045 0.000 0.949 157 S CA 0.335 58.572 58.200 0.062 0.000 1.470 157 S CB -0.295 62.911 63.200 0.009 0.000 1.248 157 S HN 1.035 nan 8.310 nan 0.000 0.662 158 A N 0.657 123.524 122.820 0.079 0.000 2.580 158 A HA 0.670 4.989 4.320 -0.002 0.000 0.301 158 A C -1.128 176.415 177.584 -0.068 0.000 1.054 158 A CA -0.172 51.865 52.037 0.000 0.000 0.751 158 A CB 0.936 19.937 19.000 0.002 0.000 1.275 158 A HN 0.802 nan 8.150 nan 0.000 0.403 159 S N 0.051 115.634 115.700 -0.196 0.000 2.563 159 S HA 0.473 4.942 4.470 -0.002 0.000 0.279 159 S C -0.851 173.603 174.600 -0.243 0.000 1.155 159 S CA -0.455 57.531 58.200 -0.357 0.000 0.928 159 S CB 1.029 63.807 63.200 -0.703 0.000 1.107 159 S HN 1.890 nan 8.310 nan 0.000 0.462 160 c N 4.114 122.591 118.600 -0.205 0.000 2.168 160 c HA 0.766 5.335 4.570 -0.002 0.000 0.333 160 c C -0.465 173.549 174.090 -0.128 0.000 1.106 160 c CA 0.077 56.347 56.329 -0.098 0.000 1.574 160 c CB -2.118 40.396 42.510 0.007 0.000 2.055 160 c HN 0.668 nan 8.230 nan 0.000 0.473 161 V N 8.456 128.292 119.914 -0.130 0.000 2.686 161 V HA 0.371 4.490 4.120 -0.002 0.000 0.306 161 V C -1.871 174.158 176.094 -0.109 0.000 1.065 161 V CA -1.103 61.126 62.300 -0.118 0.000 0.894 161 V CB 2.256 33.981 31.823 -0.163 0.000 1.004 161 V HN 0.513 nan 8.190 nan 0.000 0.424 162 P HA 0.021 nan 4.420 nan 0.000 0.239 162 P C 0.758 177.982 177.300 -0.125 0.000 1.184 162 P CA 0.744 63.789 63.100 -0.092 0.000 0.760 162 P CB 0.156 31.809 31.700 -0.077 0.000 0.884 163 G N 0.330 109.021 108.800 -0.182 0.000 2.393 163 G HA2 0.418 4.377 3.960 -0.002 0.000 0.311 163 G HA3 0.418 4.377 3.960 -0.002 0.000 0.311 163 G C 0.263 175.070 174.900 -0.156 0.000 1.067 163 G CA -0.195 44.778 45.100 -0.211 0.000 1.000 163 G HN 0.132 nan 8.290 nan 0.000 0.422 164 A N 2.468 125.220 122.820 -0.112 0.000 2.594 164 A HA 0.374 4.693 4.320 -0.002 0.000 0.292 164 A C 1.450 178.996 177.584 -0.064 0.000 1.026 164 A CA 0.544 52.532 52.037 -0.083 0.000 0.983 164 A CB 0.231 19.190 19.000 -0.068 0.000 1.233 164 A HN 0.619 nan 8.150 nan 0.000 0.519 165 T N -0.887 113.627 114.554 -0.067 0.000 3.035 165 T HA 0.118 4.467 4.350 -0.002 0.000 0.268 165 T C 1.291 175.969 174.700 -0.037 0.000 1.109 165 T CA 2.124 64.196 62.100 -0.047 0.000 1.119 165 T CB -0.297 68.544 68.868 -0.045 0.000 0.900 165 T HN 0.442 nan 8.240 nan 0.000 0.503 166 I N -1.827 118.718 120.570 -0.042 0.000 3.486 166 I HA 0.311 4.480 4.170 -0.002 0.000 0.263 166 I C 0.274 176.371 176.117 -0.033 0.000 1.088 166 I CA -0.445 60.837 61.300 -0.030 0.000 1.548 166 I CB 0.564 38.552 38.000 -0.019 0.000 1.776 166 I HN -0.040 nan 8.210 nan 0.000 0.397 167 E N 1.952 122.128 120.200 -0.040 0.000 2.266 167 E HA 0.095 4.444 4.350 -0.002 0.000 0.277 167 E C -0.089 176.481 176.600 -0.050 0.000 1.018 167 E CA 0.054 56.430 56.400 -0.039 0.000 0.840 167 E CB 2.161 31.842 29.700 -0.031 0.000 1.082 167 E HN 0.201 nan 8.360 nan 0.000 0.395 168 Q N 3.255 123.029 119.800 -0.043 0.000 2.349 168 Q HA 0.004 4.343 4.340 -0.002 0.000 0.209 168 Q C 1.386 177.354 176.000 -0.055 0.000 0.920 168 Q CA 1.056 56.831 55.803 -0.048 0.000 0.901 168 Q CB 0.112 28.828 28.738 -0.036 0.000 1.021 168 Q HN 0.311 nan 8.270 nan 0.000 0.519 169 K N 0.588 120.962 120.400 -0.044 0.000 2.633 169 K HA -0.028 4.291 4.320 -0.002 0.000 0.193 169 K C 0.159 176.695 176.600 -0.106 0.000 1.033 169 K CA 0.674 56.935 56.287 -0.044 0.000 0.980 169 K CB -0.233 32.266 32.500 -0.001 0.000 0.800 169 K HN 0.461 nan 8.250 nan 0.000 0.493 170 L N -3.533 117.610 121.223 -0.135 0.000 3.168 170 L HA 0.401 4.739 4.340 -0.002 0.000 0.277 170 L C -0.509 176.258 176.870 -0.172 0.000 1.245 170 L CA -0.737 53.971 54.840 -0.220 0.000 1.035 170 L CB 0.703 42.650 42.059 -0.188 0.000 1.399 170 L HN -0.139 nan 8.230 nan 0.000 0.580 171 c N 1.204 119.732 118.600 -0.120 0.000 3.287 171 c HA 0.637 5.206 4.570 -0.002 0.000 0.260 171 c C 0.795 174.845 174.090 -0.066 0.000 1.133 171 c CA -0.396 55.880 56.329 -0.089 0.000 1.402 171 c CB 0.205 42.670 42.510 -0.075 0.000 1.832 171 c HN 0.552 nan 8.230 nan 0.000 0.509 172 R N 1.049 121.512 120.500 -0.060 0.000 3.319 172 R HA 0.179 4.518 4.340 -0.002 0.000 0.126 172 R C 1.300 177.587 176.300 -0.022 0.000 1.797 172 R CA -0.128 55.947 56.100 -0.041 0.000 1.391 172 R CB -0.845 29.430 30.300 -0.041 0.000 1.312 172 R HN 0.585 nan 8.270 nan 0.000 0.455 173 Q N 2.035 121.833 119.800 -0.003 0.000 2.362 173 Q HA 0.095 4.434 4.340 -0.002 0.000 0.210 173 Q C -0.260 175.806 176.000 0.110 0.000 0.924 173 Q CA 0.278 56.102 55.803 0.034 0.000 0.982 173 Q CB -0.945 27.826 28.738 0.056 0.000 1.028 173 Q HN 0.187 nan 8.270 nan 0.000 0.482 174 c N 1.981 120.620 118.600 0.066 0.000 2.415 174 c HA 0.381 4.950 4.570 -0.002 0.000 0.369 174 c C 0.690 174.676 174.090 -0.174 0.000 1.279 174 c CA -0.772 55.636 56.329 0.130 0.000 1.886 174 c CB 0.603 43.179 42.510 0.110 0.000 2.468 174 c HN 0.314 nan 8.230 nan 0.000 0.553 175 K N 1.554 121.564 120.400 -0.649 0.000 2.098 175 K HA 0.654 4.973 4.320 -0.002 0.000 0.257 175 K C 0.656 177.078 176.600 -0.295 0.000 0.999 175 K CA 0.914 56.836 56.287 -0.609 0.000 0.924 175 K CB 1.278 33.158 32.500 -1.032 0.000 1.028 175 K HN 1.094 nan 8.250 nan 0.000 0.466 176 G N 2.276 110.958 108.800 -0.196 0.000 2.225 176 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.203 176 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.203 176 G C -1.445 173.409 174.900 -0.077 0.000 1.335 176 G CA -0.666 44.369 45.100 -0.109 0.000 1.183 176 G HN 0.545 nan 8.290 nan 0.000 0.488 177 D N 2.145 122.512 120.400 -0.055 0.000 2.253 177 D HA 0.549 5.188 4.640 -0.002 0.000 0.249 177 D C -1.144 175.131 176.300 -0.041 0.000 1.049 177 D CA -1.060 52.914 54.000 -0.043 0.000 0.929 177 D CB 1.881 42.662 40.800 -0.032 0.000 1.176 177 D HN 0.193 nan 8.370 nan 0.000 0.437 178 P HA -0.077 nan 4.420 nan 0.000 0.244 178 P C 0.011 177.293 177.300 -0.029 0.000 1.211 178 P CA 0.894 63.974 63.100 -0.034 0.000 0.760 178 P CB 0.091 31.773 31.700 -0.030 0.000 0.961 179 K N -1.696 118.687 120.400 -0.028 0.000 2.603 179 K HA 0.119 4.438 4.320 -0.002 0.000 0.202 179 K C 0.543 177.129 176.600 -0.024 0.000 1.279 179 K CA 0.060 56.333 56.287 -0.025 0.000 1.056 179 K CB -0.232 32.255 32.500 -0.021 0.000 1.062 179 K HN -0.012 nan 8.250 nan 0.000 0.606 180 T N -2.194 112.345 114.554 -0.025 0.000 3.170 180 T HA 0.190 4.539 4.350 -0.002 0.000 0.288 180 T C 1.104 175.791 174.700 -0.021 0.000 0.992 180 T CA -0.359 61.727 62.100 -0.022 0.000 0.909 180 T CB 0.689 69.545 68.868 -0.021 0.000 1.133 180 T HN 0.185 nan 8.240 nan 0.000 0.530 181 K N 0.956 121.341 120.400 -0.025 0.000 1.975 181 K HA 0.058 4.377 4.320 -0.002 0.000 0.217 181 K C 0.511 177.103 176.600 -0.013 0.000 1.037 181 K CA 1.080 57.354 56.287 -0.020 0.000 0.971 181 K CB -0.584 31.898 32.500 -0.030 0.000 0.749 181 K HN 0.314 nan 8.250 nan 0.000 0.444 182 c N 2.455 121.040 118.600 -0.025 0.000 3.585 182 c HA 0.423 4.992 4.570 -0.002 0.000 0.575 182 c C 0.084 174.151 174.090 -0.039 0.000 1.068 182 c CA -0.583 55.725 56.329 -0.035 0.000 1.113 182 c CB -2.155 40.325 42.510 -0.049 0.000 1.381 182 c HN 0.380 nan 8.230 nan 0.000 0.635 183 A N 1.373 124.175 122.820 -0.030 0.000 2.371 183 A HA 0.587 4.906 4.320 -0.002 0.000 0.311 183 A C 1.090 178.655 177.584 -0.031 0.000 1.068 183 A CA -0.509 51.509 52.037 -0.031 0.000 0.744 183 A CB 0.875 19.861 19.000 -0.023 0.000 1.239 183 A HN 0.489 nan 8.150 nan 0.000 0.435 184 R N 1.353 121.830 120.500 -0.039 0.000 2.127 184 R HA -0.109 4.230 4.340 -0.002 0.000 0.238 184 R C 0.801 177.081 176.300 -0.034 0.000 1.134 184 R CA 1.437 57.512 56.100 -0.042 0.000 0.975 184 R CB -0.123 30.151 30.300 -0.043 0.000 0.865 184 R HN 0.787 nan 8.270 nan 0.000 0.447 185 N N 0.712 119.397 118.700 -0.025 0.000 2.571 185 N HA -0.018 4.721 4.740 -0.002 0.000 0.189 185 N C 0.077 175.578 175.510 -0.014 0.000 1.154 185 N CA 0.136 53.175 53.050 -0.019 0.000 0.907 185 N CB 0.222 38.701 38.487 -0.014 0.000 0.977 185 N HN 0.080 nan 8.380 nan 0.000 0.449 186 A N 2.009 124.824 122.820 -0.009 0.000 2.451 186 A HA 0.239 4.558 4.320 -0.002 0.000 0.266 186 A C -1.460 176.133 177.584 0.015 0.000 1.119 186 A CA -1.045 50.997 52.037 0.009 0.000 0.786 186 A CB 0.302 19.318 19.000 0.027 0.000 1.061 186 A HN -0.035 nan 8.150 nan 0.000 0.503 187 P HA -0.143 nan 4.420 nan 0.000 0.240 187 P C 0.004 177.316 177.300 0.019 0.000 1.186 187 P CA 1.029 64.126 63.100 -0.005 0.000 0.755 187 P CB -0.113 31.579 31.700 -0.014 0.000 0.870 188 Y N 0.521 120.766 120.300 -0.091 0.000 2.881 188 Y HA 0.271 4.820 4.550 -0.002 0.000 0.369 188 Y C 0.839 176.698 175.900 -0.069 0.000 1.066 188 Y CA -0.561 57.485 58.100 -0.090 0.000 1.616 188 Y CB -0.549 37.872 38.460 -0.064 0.000 1.436 188 Y HN 0.005 nan 8.280 nan 0.000 0.505 189 S N -2.748 112.843 115.700 -0.181 0.000 3.725 189 S HA 0.714 5.183 4.470 -0.002 0.000 0.307 189 S C 0.796 175.275 174.600 -0.202 0.000 1.149 189 S CA -0.211 57.859 58.200 -0.216 0.000 1.207 189 S CB 0.712 63.821 63.200 -0.152 0.000 1.611 189 S HN 0.822 nan 8.310 nan 0.000 0.592 190 G N 1.141 109.776 108.800 -0.275 0.000 4.886 190 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.305 190 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.305 190 G C 0.383 174.781 174.900 -0.837 0.000 1.483 190 G CA 1.168 45.995 45.100 -0.455 0.000 1.029 190 G HN 1.360 nan 8.290 nan 0.000 0.746 191 Y N -0.981 119.287 120.300 -0.054 0.000 2.580 191 Y HA 0.516 5.065 4.550 -0.002 0.000 0.290 191 Y C 2.350 178.221 175.900 -0.048 0.000 0.981 191 Y CA 0.830 58.889 58.100 -0.068 0.000 1.120 191 Y CB 0.059 38.450 38.460 -0.115 0.000 1.415 191 Y HN 0.465 nan 8.280 nan 0.000 0.588 192 S N -0.533 115.226 115.700 0.098 0.000 2.591 192 S HA 0.142 4.611 4.470 -0.002 0.000 0.235 192 S C 2.162 176.907 174.600 0.242 0.000 1.074 192 S CA 0.951 59.289 58.200 0.231 0.000 0.925 192 S CB -0.404 62.880 63.200 0.140 0.000 0.818 192 S HN 0.493 nan 8.310 nan 0.000 0.535 193 G N 1.050 109.803 108.800 -0.077 0.000 2.422 193 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.218 193 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.218 193 G C 1.456 176.035 174.900 -0.534 0.000 1.146 193 G CA 0.945 45.880 45.100 -0.277 0.000 0.769 193 G HN 0.588 nan 8.290 nan 0.000 0.547 194 A N 0.238 122.842 122.820 -0.360 0.000 2.067 194 A HA 0.244 4.563 4.320 -0.002 0.000 0.217 194 A C 2.012 179.491 177.584 -0.175 0.000 1.156 194 A CA 1.179 52.992 52.037 -0.372 0.000 0.683 194 A CB -0.380 18.486 19.000 -0.223 0.000 0.808 194 A HN 0.533 nan 8.150 nan 0.000 0.455 195 F N -0.679 119.168 119.950 -0.172 0.000 2.615 195 F HA 0.028 4.554 4.527 -0.001 0.000 0.297 195 F C 1.885 177.617 175.800 -0.112 0.000 1.124 195 F CA 1.192 59.108 58.000 -0.139 0.000 1.451 195 F CB -0.299 38.655 39.000 -0.076 0.000 1.103 195 F HN 0.384 nan 8.300 nan 0.000 0.569 196 H N -1.335 117.541 119.070 -0.323 0.000 2.529 196 H HA -0.069 4.486 4.556 -0.002 0.000 0.277 196 H C 2.156 177.383 175.328 -0.167 0.000 0.999 196 H CA 0.912 56.790 56.048 -0.283 0.000 1.256 196 H CB -0.052 29.730 29.762 0.034 0.000 1.402 196 H HN 0.386 nan 8.280 nan 0.000 0.566 197 c N 0.593 119.109 118.600 -0.140 0.000 2.413 197 c HA -0.147 4.422 4.570 -0.002 0.000 0.277 197 c C 2.719 176.781 174.090 -0.046 0.000 1.228 197 c CA 0.466 56.779 56.329 -0.028 0.000 1.731 197 c CB -0.883 41.545 42.510 -0.137 0.000 2.042 197 c HN 0.492 nan 8.230 nan 0.000 0.468 198 L N 1.253 122.375 121.223 -0.168 0.000 2.291 198 L HA -0.039 4.299 4.340 -0.002 0.000 0.214 198 L C 2.543 179.366 176.870 -0.077 0.000 1.120 198 L CA 1.572 56.345 54.840 -0.112 0.000 0.799 198 L CB -1.199 40.770 42.059 -0.150 0.000 0.925 198 L HN 0.467 nan 8.230 nan 0.000 0.446 199 K N 0.115 120.327 120.400 -0.314 0.000 2.031 199 K HA -0.130 4.189 4.320 -0.002 0.000 0.205 199 K C 0.281 176.834 176.600 -0.077 0.000 1.049 199 K CA 1.198 57.335 56.287 -0.250 0.000 0.939 199 K CB 0.157 32.236 32.500 -0.701 0.000 0.717 199 K HN 0.230 nan 8.250 nan 0.000 0.438 200 D N 0.213 120.590 120.400 -0.039 0.000 2.615 200 D HA 0.132 4.771 4.640 -0.002 0.000 0.236 200 D C 0.382 176.708 176.300 0.044 0.000 1.233 200 D CA 0.272 54.286 54.000 0.024 0.000 0.829 200 D CB 0.216 41.066 40.800 0.083 0.000 1.024 200 D HN 0.480 nan 8.370 nan 0.000 0.490 201 G N 1.906 110.728 108.800 0.038 0.000 2.327 201 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.297 201 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.297 201 G C 0.796 175.726 174.900 0.051 0.000 0.994 201 G CA 0.581 45.707 45.100 0.044 0.000 0.735 201 G HN 0.316 nan 8.290 nan 0.000 0.518 202 K N 0.681 121.135 120.400 0.089 0.000 2.155 202 K HA 0.490 4.809 4.320 -0.002 0.000 0.240 202 K C 0.681 177.348 176.600 0.112 0.000 1.193 202 K CA 0.591 56.941 56.287 0.106 0.000 1.104 202 K CB -0.615 31.964 32.500 0.132 0.000 1.558 202 K HN 1.042 nan 8.250 nan 0.000 0.313 203 G N 1.810 110.640 108.800 0.051 0.000 2.653 203 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.656 203 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.656 203 G C -0.536 174.373 174.900 0.014 0.000 1.419 203 G CA -0.895 44.218 45.100 0.021 0.000 0.862 203 G HN 0.398 nan 8.290 nan 0.000 0.639 204 D N -0.784 119.625 120.400 0.016 0.000 2.202 204 D HA 0.080 4.719 4.640 -0.002 0.000 0.214 204 D C 1.765 178.104 176.300 0.065 0.000 0.967 204 D CA 1.924 55.953 54.000 0.049 0.000 0.871 204 D CB 0.268 41.097 40.800 0.049 0.000 1.020 204 D HN 0.904 nan 8.370 nan 0.000 0.474 205 V N -0.933 118.997 119.914 0.027 0.000 2.427 205 V HA 0.850 4.969 4.120 -0.002 0.000 0.286 205 V C -0.395 175.540 176.094 -0.264 0.000 1.034 205 V CA -1.072 61.224 62.300 -0.006 0.000 0.893 205 V CB 1.318 33.201 31.823 0.099 0.000 0.982 205 V HN 0.149 nan 8.190 nan 0.000 0.452 206 A N 5.101 127.703 122.820 -0.363 0.000 2.465 206 A HA 0.878 5.197 4.320 -0.002 0.000 0.292 206 A C -1.169 176.138 177.584 -0.462 0.000 1.041 206 A CA -0.514 51.187 52.037 -0.560 0.000 0.718 206 A CB 1.237 20.080 19.000 -0.262 0.000 1.266 206 A HN 1.297 nan 8.150 nan 0.000 0.403 207 F N 1.405 121.301 119.950 -0.090 0.000 2.518 207 F HA 0.779 5.305 4.527 -0.001 0.000 0.323 207 F C 0.040 175.774 175.800 -0.111 0.000 1.129 207 F CA -1.164 56.748 58.000 -0.148 0.000 0.920 207 F CB 1.191 39.960 39.000 -0.385 0.000 1.160 207 F HN 0.650 nan 8.300 nan 0.000 0.440 208 V N -0.584 119.426 119.914 0.161 0.000 3.084 208 V HA 0.663 4.782 4.120 -0.002 0.000 0.311 208 V C -0.408 175.801 176.094 0.191 0.000 1.311 208 V CA -1.681 60.725 62.300 0.177 0.000 1.062 208 V CB 1.523 33.454 31.823 0.179 0.000 1.113 208 V HN 0.815 nan 8.190 nan 0.000 0.468 209 K N 1.861 122.411 120.400 0.249 0.000 2.524 209 K HA 0.092 4.411 4.320 -0.002 0.000 0.279 209 K C 0.563 177.207 176.600 0.074 0.000 0.993 209 K CA 0.253 56.619 56.287 0.131 0.000 1.030 209 K CB 0.070 32.468 32.500 -0.170 0.000 0.891 209 K HN 1.128 nan 8.250 nan 0.000 0.488 210 H N 2.229 121.236 119.070 -0.105 0.000 2.711 210 H HA -0.036 4.519 4.556 -0.002 0.000 0.381 210 H C 0.121 175.264 175.328 -0.309 0.000 1.535 210 H CA 0.834 56.772 56.048 -0.183 0.000 1.470 210 H CB -0.554 29.037 29.762 -0.285 0.000 1.551 210 H HN 0.885 nan 8.280 nan 0.000 0.613 211 T N -3.188 111.043 114.554 -0.538 0.000 3.866 211 T HA -0.268 4.081 4.350 -0.002 0.000 0.344 211 T C 0.968 175.387 174.700 -0.468 0.000 0.760 211 T CA 1.741 63.500 62.100 -0.568 0.000 1.852 211 T CB -2.901 65.454 68.868 -0.854 0.000 1.891 211 T HN 0.970 nan 8.240 nan 0.000 0.783 212 T N -1.580 112.747 114.554 -0.379 0.000 3.035 212 T HA 0.180 4.529 4.350 -0.002 0.000 0.259 212 T C 1.905 176.352 174.700 -0.422 0.000 1.078 212 T CA 0.602 62.463 62.100 -0.399 0.000 1.132 212 T CB -0.195 68.460 68.868 -0.355 0.000 0.900 212 T HN 1.175 nan 8.240 nan 0.000 0.480 213 V N -0.098 119.641 119.914 -0.291 0.000 3.564 213 V HA 0.328 4.447 4.120 -0.002 0.000 0.283 213 V C 0.668 176.704 176.094 -0.097 0.000 1.227 213 V CA 0.529 62.732 62.300 -0.162 0.000 1.217 213 V CB -1.856 29.994 31.823 0.046 0.000 0.994 213 V HN 0.390 nan 8.190 nan 0.000 0.446 214 N N -0.471 118.127 118.700 -0.170 0.000 2.372 214 N HA 0.125 4.864 4.740 -0.002 0.000 0.242 214 N C 1.572 176.994 175.510 -0.147 0.000 1.124 214 N CA 0.325 53.301 53.050 -0.124 0.000 0.824 214 N CB 0.335 38.739 38.487 -0.138 0.000 1.468 214 N HN 0.412 nan 8.380 nan 0.000 0.470 215 E N 1.103 121.174 120.200 -0.216 0.000 2.072 215 E HA -0.061 4.288 4.350 -0.002 0.000 0.191 215 E C 0.879 177.381 176.600 -0.164 0.000 0.985 215 E CA 0.984 57.265 56.400 -0.199 0.000 0.801 215 E CB -0.090 29.458 29.700 -0.254 0.000 0.750 215 E HN 0.355 nan 8.360 nan 0.000 0.452 216 N N 0.275 118.838 118.700 -0.228 0.000 2.051 216 N HA -0.047 4.692 4.740 -0.002 0.000 0.192 216 N C 0.236 175.723 175.510 -0.038 0.000 1.049 216 N CA 0.951 53.893 53.050 -0.181 0.000 0.845 216 N CB 0.138 38.341 38.487 -0.472 0.000 1.031 216 N HN -0.016 nan 8.380 nan 0.000 0.425 217 A N 0.038 122.853 122.820 -0.008 0.000 2.684 217 A HA 0.274 4.593 4.320 -0.002 0.000 0.289 217 A C -2.097 175.517 177.584 0.051 0.000 1.139 217 A CA -1.046 51.023 52.037 0.054 0.000 0.793 217 A CB 0.981 20.057 19.000 0.127 0.000 1.334 217 A HN 0.036 nan 8.150 nan 0.000 0.408 218 P HA -0.148 nan 4.420 nan 0.000 0.218 218 P C 0.310 177.633 177.300 0.038 0.000 1.149 218 P CA 1.116 64.229 63.100 0.021 0.000 0.817 218 P CB 0.232 31.934 31.700 0.005 0.000 0.785 219 D N 1.148 121.572 120.400 0.040 0.000 1.538 219 D HA -0.122 4.517 4.640 -0.002 0.000 0.320 219 D C 0.575 176.904 176.300 0.049 0.000 1.219 219 D CA 0.696 54.719 54.000 0.038 0.000 1.029 219 D CB -1.260 39.561 40.800 0.034 0.000 1.823 219 D HN 0.153 nan 8.370 nan 0.000 0.612 220 Q N 1.440 121.271 119.800 0.052 0.000 2.804 220 Q HA -0.090 4.249 4.340 -0.002 0.000 0.334 220 Q C 0.781 176.825 176.000 0.073 0.000 1.105 220 Q CA 0.678 56.507 55.803 0.044 0.000 1.128 220 Q CB -0.186 28.581 28.738 0.049 0.000 0.972 220 Q HN 0.397 nan 8.270 nan 0.000 0.403 221 K N 1.432 121.856 120.400 0.040 0.000 2.409 221 K HA 0.100 4.419 4.320 -0.002 0.000 0.237 221 K C 0.359 176.983 176.600 0.040 0.000 1.083 221 K CA -0.141 56.187 56.287 0.069 0.000 0.914 221 K CB -0.087 32.447 32.500 0.057 0.000 1.300 221 K HN 0.165 nan 8.250 nan 0.000 0.454 222 D N 1.594 121.994 120.400 0.001 0.000 2.417 222 D HA -0.172 4.467 4.640 -0.002 0.000 0.225 222 D C 1.481 177.719 176.300 -0.104 0.000 0.983 222 D CA 0.914 54.901 54.000 -0.021 0.000 0.949 222 D CB -0.115 40.675 40.800 -0.018 0.000 0.879 222 D HN 0.510 nan 8.370 nan 0.000 0.520 223 E N -0.778 119.275 120.200 -0.245 0.000 2.265 223 E HA -0.157 4.192 4.350 -0.002 0.000 0.196 223 E C -0.319 175.906 176.600 -0.624 0.000 0.996 223 E CA 0.687 56.781 56.400 -0.511 0.000 0.832 223 E CB 0.239 29.462 29.700 -0.796 0.000 0.756 223 E HN 0.223 nan 8.360 nan 0.000 0.491 224 Y N -0.324 119.992 120.300 0.026 0.000 2.512 224 Y HA 0.420 4.969 4.550 -0.001 0.000 0.348 224 Y C -0.765 175.168 175.900 0.054 0.000 0.990 224 Y CA -1.361 56.764 58.100 0.041 0.000 1.033 224 Y CB 1.945 40.444 38.460 0.066 0.000 1.259 224 Y HN -0.089 nan 8.280 nan 0.000 0.461 225 E N 0.353 120.686 120.200 0.221 0.000 2.390 225 E HA 0.563 4.912 4.350 -0.002 0.000 0.280 225 E C -1.960 174.729 176.600 0.148 0.000 0.992 225 E CA -0.896 55.595 56.400 0.151 0.000 0.790 225 E CB 1.245 30.998 29.700 0.089 0.000 1.248 225 E HN 0.483 nan 8.360 nan 0.000 0.447 226 L N 1.244 122.556 121.223 0.148 0.000 2.417 226 L HA 0.430 4.769 4.340 -0.002 0.000 0.268 226 L C -0.332 176.617 176.870 0.131 0.000 1.158 226 L CA -1.024 53.916 54.840 0.167 0.000 0.819 226 L CB 0.291 42.468 42.059 0.197 0.000 1.112 226 L HN 0.621 nan 8.230 nan 0.000 0.458 227 L N 2.723 124.047 121.223 0.168 0.000 2.325 227 L HA 0.513 4.852 4.340 -0.002 0.000 0.281 227 L C -0.370 176.576 176.870 0.127 0.000 1.004 227 L CA -0.223 54.689 54.840 0.120 0.000 0.823 227 L CB 1.163 43.286 42.059 0.106 0.000 1.236 227 L HN 0.625 nan 8.230 nan 0.000 0.415 228 c N 3.855 122.464 118.600 0.015 0.000 2.520 228 c HA 0.282 4.851 4.570 -0.002 0.000 0.376 228 c C 2.010 175.989 174.090 -0.185 0.000 1.268 228 c CA -0.711 55.565 56.329 -0.089 0.000 2.414 228 c CB 0.576 43.039 42.510 -0.078 0.000 2.521 228 c HN 0.985 nan 8.230 nan 0.000 0.618 229 L N 1.166 122.161 121.223 -0.380 0.000 2.395 229 L HA -0.016 4.323 4.340 -0.002 0.000 0.218 229 L C 0.995 177.719 176.870 -0.245 0.000 1.130 229 L CA 1.112 55.673 54.840 -0.466 0.000 0.826 229 L CB -0.330 41.306 42.059 -0.705 0.000 0.941 229 L HN 0.802 nan 8.230 nan 0.000 0.451 230 D N -0.734 119.561 120.400 -0.175 0.000 2.970 230 D HA 0.220 4.859 4.640 -0.002 0.000 0.282 230 D C 1.142 177.398 176.300 -0.072 0.000 1.291 230 D CA 0.208 54.142 54.000 -0.109 0.000 0.967 230 D CB 0.369 41.110 40.800 -0.098 0.000 1.017 230 D HN 0.151 nan 8.370 nan 0.000 0.512 231 G N 1.832 110.597 108.800 -0.059 0.000 3.718 231 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.224 231 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.224 231 G C 0.705 175.579 174.900 -0.042 0.000 1.328 231 G CA 0.938 46.016 45.100 -0.036 0.000 0.974 231 G HN 1.048 nan 8.290 nan 0.000 0.579 232 S N 0.865 116.538 115.700 -0.044 0.000 2.563 232 S HA 0.514 4.983 4.470 -0.002 0.000 0.269 232 S C 0.310 174.889 174.600 -0.034 0.000 1.364 232 S CA 0.906 59.084 58.200 -0.038 0.000 1.010 232 S CB 0.950 64.130 63.200 -0.034 0.000 0.877 232 S HN 0.973 nan 8.310 nan 0.000 0.549 233 R N 0.552 121.039 120.500 -0.022 0.000 2.668 233 R HA 0.579 4.918 4.340 -0.002 0.000 0.272 233 R C -1.151 175.155 176.300 0.010 0.000 1.019 233 R CA -0.694 55.403 56.100 -0.005 0.000 0.894 233 R CB 1.961 32.244 30.300 -0.028 0.000 1.228 233 R HN 0.756 nan 8.270 nan 0.000 0.460 234 Q N 0.841 120.662 119.800 0.035 0.000 2.693 234 Q HA 0.450 4.789 4.340 -0.002 0.000 0.306 234 Q C -2.522 173.516 176.000 0.064 0.000 0.969 234 Q CA -1.704 54.122 55.803 0.039 0.000 0.757 234 Q CB 2.691 31.448 28.738 0.032 0.000 1.494 234 Q HN 0.294 nan 8.270 nan 0.000 0.459 235 P HA -0.054 nan 4.420 nan 0.000 0.291 235 P C 0.354 177.723 177.300 0.116 0.000 1.287 235 P CA -0.131 63.015 63.100 0.077 0.000 0.767 235 P CB 0.428 32.161 31.700 0.054 0.000 1.290 236 V N 0.467 120.452 119.914 0.119 0.000 2.214 236 V HA -0.244 3.875 4.120 -0.002 0.000 0.244 236 V C 1.581 177.800 176.094 0.207 0.000 1.045 236 V CA 2.675 65.064 62.300 0.148 0.000 0.993 236 V CB -1.703 30.191 31.823 0.118 0.000 0.633 236 V HN 0.479 nan 8.190 nan 0.000 0.449 237 D N 0.061 120.569 120.400 0.180 0.000 2.332 237 D HA -0.017 4.622 4.640 -0.002 0.000 0.244 237 D C 0.899 177.242 176.300 0.072 0.000 1.136 237 D CA 0.132 54.276 54.000 0.240 0.000 0.884 237 D CB -0.410 40.475 40.800 0.142 0.000 0.906 237 D HN 0.220 nan 8.370 nan 0.000 0.520 238 N N 0.685 119.452 118.700 0.112 0.000 3.052 238 N HA -0.017 4.722 4.740 -0.002 0.000 0.302 238 N C -0.081 175.488 175.510 0.098 0.000 1.332 238 N CA -0.093 52.972 53.050 0.026 0.000 1.129 238 N CB 0.003 38.518 38.487 0.046 0.000 1.436 238 N HN 0.406 nan 8.380 nan 0.000 0.536 239 Y N -0.934 119.451 120.300 0.141 0.000 2.522 239 Y HA 0.370 4.919 4.550 -0.002 0.000 0.277 239 Y C 1.870 177.913 175.900 0.238 0.000 1.104 239 Y CA 0.057 58.273 58.100 0.195 0.000 1.260 239 Y CB -0.148 38.475 38.460 0.272 0.000 1.151 239 Y HN -0.125 nan 8.280 nan 0.000 0.539 240 K N 0.811 121.102 120.400 -0.182 0.000 2.633 240 K HA -0.053 4.266 4.320 -0.002 0.000 0.193 240 K C 1.031 177.694 176.600 0.104 0.000 1.033 240 K CA 1.315 57.667 56.287 0.108 0.000 0.980 240 K CB -0.074 32.315 32.500 -0.185 0.000 0.800 240 K HN 0.473 nan 8.250 nan 0.000 0.493 241 T N -2.760 111.819 114.554 0.042 0.000 3.259 241 T HA 0.053 4.401 4.350 -0.002 0.000 0.287 241 T C -0.476 174.220 174.700 -0.006 0.000 0.874 241 T CA -0.301 61.801 62.100 0.002 0.000 0.878 241 T CB 0.071 68.927 68.868 -0.020 0.000 1.223 241 T HN 0.202 nan 8.240 nan 0.000 0.630 242 c N 3.509 122.133 118.600 0.040 0.000 3.158 242 c HA 0.596 5.165 4.570 -0.002 0.000 0.228 242 c C -0.175 173.979 174.090 0.107 0.000 2.110 242 c CA -0.628 55.724 56.329 0.038 0.000 1.407 242 c CB -2.275 40.271 42.510 0.060 0.000 2.635 242 c HN 0.747 nan 8.230 nan 0.000 0.509 243 N N -1.280 117.459 118.700 0.065 0.000 2.342 243 N HA 0.438 5.177 4.740 -0.002 0.000 0.293 243 N C 0.469 175.989 175.510 0.016 0.000 1.026 243 N CA -0.776 52.349 53.050 0.125 0.000 0.857 243 N CB 0.814 39.356 38.487 0.092 0.000 1.256 243 N HN 0.244 nan 8.380 nan 0.000 0.484 244 W N 2.351 123.602 121.300 -0.082 0.000 2.325 244 W HA 0.044 4.703 4.660 -0.002 0.000 0.299 244 W C 0.726 177.145 176.519 -0.167 0.000 1.215 244 W CA 1.259 58.527 57.345 -0.127 0.000 1.244 244 W CB -0.186 29.188 29.460 -0.144 0.000 1.140 244 W HN 0.717 nan 8.180 nan 0.000 0.523 245 A N -0.989 121.858 122.820 0.045 0.000 2.539 245 A HA 0.714 5.033 4.320 -0.002 0.000 0.296 245 A C -0.468 177.000 177.584 -0.195 0.000 1.073 245 A CA -0.951 51.059 52.037 -0.046 0.000 0.700 245 A CB 1.096 20.141 19.000 0.075 0.000 1.296 245 A HN -0.072 nan 8.150 nan 0.000 0.405 246 R N 0.890 121.288 120.500 -0.171 0.000 4.071 246 R HA 0.380 4.719 4.340 -0.002 0.000 0.220 246 R C -0.754 175.548 176.300 0.005 0.000 1.614 246 R CA -0.021 55.970 56.100 -0.181 0.000 1.505 246 R CB -0.345 29.881 30.300 -0.123 0.000 1.384 246 R HN 0.453 nan 8.270 nan 0.000 0.758 247 V N 3.070 123.038 119.914 0.091 0.000 2.434 247 V HA 0.029 4.148 4.120 -0.002 0.000 0.281 247 V C 1.253 177.386 176.094 0.066 0.000 1.005 247 V CA 0.146 62.517 62.300 0.117 0.000 1.089 247 V CB -0.019 31.931 31.823 0.212 0.000 0.978 247 V HN 0.737 nan 8.190 nan 0.000 0.474 248 A N 5.091 127.864 122.820 -0.079 0.000 2.199 248 A HA 0.606 4.925 4.320 -0.002 0.000 0.300 248 A C 0.613 178.234 177.584 0.061 0.000 1.308 248 A CA 0.575 52.554 52.037 -0.097 0.000 0.886 248 A CB 0.085 18.955 19.000 -0.216 0.000 1.139 248 A HN 1.699 nan 8.150 nan 0.000 0.513 249 A N -2.024 120.908 122.820 0.188 0.000 2.456 249 A HA 0.552 4.871 4.320 -0.002 0.000 0.288 249 A C -0.429 177.383 177.584 0.379 0.000 1.042 249 A CA -0.513 51.661 52.037 0.229 0.000 0.738 249 A CB -0.141 18.989 19.000 0.216 0.000 1.266 249 A HN 0.940 nan 8.150 nan 0.000 0.407 250 H N 0.621 119.848 119.070 0.262 0.000 3.060 250 H HA -0.018 4.537 4.556 -0.002 0.000 0.261 250 H C 0.933 176.366 175.328 0.175 0.000 0.811 250 H CA 0.769 56.952 56.048 0.225 0.000 1.437 250 H CB 0.376 30.285 29.762 0.245 0.000 1.240 250 H HN 0.980 nan 8.280 nan 0.000 0.527 251 A N 3.638 126.591 122.820 0.222 0.000 2.468 251 A HA 0.721 5.040 4.320 -0.002 0.000 0.270 251 A C -0.512 177.143 177.584 0.118 0.000 1.217 251 A CA -0.654 51.413 52.037 0.050 0.000 0.908 251 A CB 1.499 20.335 19.000 -0.273 0.000 1.423 251 A HN 0.393 nan 8.150 nan 0.000 0.459 252 V N 0.902 120.863 119.914 0.079 0.000 2.443 252 V HA 0.476 4.595 4.120 -0.002 0.000 0.293 252 V C 0.226 176.361 176.094 0.069 0.000 1.021 252 V CA -0.419 61.979 62.300 0.163 0.000 0.848 252 V CB 0.866 32.863 31.823 0.290 0.000 0.998 252 V HN 0.926 nan 8.190 nan 0.000 0.424 253 V N 2.271 122.209 119.914 0.041 0.000 3.700 253 V HA 1.073 5.192 4.120 -0.002 0.000 0.277 253 V C 0.358 176.462 176.094 0.018 0.000 1.067 253 V CA -0.127 62.185 62.300 0.020 0.000 0.897 253 V CB 1.166 33.001 31.823 0.020 0.000 1.231 253 V HN 1.755 nan 8.190 nan 0.000 0.425 254 A N -1.213 121.614 122.820 0.012 0.000 2.499 254 A HA 0.450 4.769 4.320 -0.002 0.000 0.302 254 A C -0.224 177.373 177.584 0.023 0.000 0.926 254 A CA -0.624 51.418 52.037 0.010 0.000 0.584 254 A CB -0.001 19.019 19.000 0.033 0.000 1.410 254 A HN 0.876 nan 8.150 nan 0.000 0.464 255 R N -0.221 120.292 120.500 0.021 0.000 3.228 255 R HA 0.435 4.774 4.340 -0.002 0.000 0.219 255 R C -0.549 175.771 176.300 0.034 0.000 1.071 255 R CA 0.387 56.506 56.100 0.033 0.000 1.103 255 R CB 0.071 30.387 30.300 0.027 0.000 0.854 255 R HN 0.728 nan 8.270 nan 0.000 0.479 256 D N 0.234 120.653 120.400 0.032 0.000 2.421 256 D HA 0.212 4.851 4.640 -0.002 0.000 0.254 256 D C -1.624 174.690 176.300 0.024 0.000 1.238 256 D CA -0.353 53.664 54.000 0.028 0.000 0.919 256 D CB 0.504 41.322 40.800 0.029 0.000 1.152 256 D HN 0.524 nan 8.370 nan 0.000 0.552 257 D N 1.223 121.637 120.400 0.023 0.000 3.376 257 D HA 0.075 4.714 4.640 -0.002 0.000 0.344 257 D C 0.893 177.206 176.300 0.023 0.000 1.428 257 D CA -0.482 53.531 54.000 0.021 0.000 0.949 257 D CB -0.205 40.606 40.800 0.019 0.000 1.451 257 D HN 0.185 nan 8.370 nan 0.000 0.578 258 N N 0.526 119.239 118.700 0.022 0.000 2.109 258 N HA -0.147 4.592 4.740 -0.002 0.000 0.188 258 N C 0.183 175.713 175.510 0.033 0.000 1.034 258 N CA 0.893 53.958 53.050 0.024 0.000 0.846 258 N CB -0.630 37.869 38.487 0.019 0.000 1.010 258 N HN 0.436 nan 8.380 nan 0.000 0.425 259 K N 1.758 122.176 120.400 0.030 0.000 2.686 259 K HA 0.104 4.423 4.320 -0.002 0.000 0.244 259 K C 0.748 177.378 176.600 0.051 0.000 1.262 259 K CA -0.111 56.197 56.287 0.035 0.000 1.199 259 K CB 0.048 32.560 32.500 0.021 0.000 1.428 259 K HN 0.293 nan 8.250 nan 0.000 0.247 260 V N -3.041 116.913 119.914 0.066 0.000 3.430 260 V HA 0.022 4.141 4.120 -0.002 0.000 0.211 260 V C 1.692 177.868 176.094 0.137 0.000 1.173 260 V CA -0.232 62.119 62.300 0.085 0.000 1.310 260 V CB -0.251 31.607 31.823 0.060 0.000 1.361 260 V HN 0.158 nan 8.190 nan 0.000 0.512 261 E N 2.161 122.448 120.200 0.147 0.000 2.208 261 E HA -0.282 4.067 4.350 -0.002 0.000 0.202 261 E C 1.923 178.693 176.600 0.283 0.000 1.014 261 E CA 2.031 58.582 56.400 0.251 0.000 0.819 261 E CB -0.618 29.217 29.700 0.225 0.000 0.735 261 E HN 0.937 nan 8.360 nan 0.000 0.469 262 D N 0.395 120.905 120.400 0.182 0.000 2.221 262 D HA -0.176 4.463 4.640 -0.002 0.000 0.204 262 D C 2.021 178.444 176.300 0.205 0.000 0.982 262 D CA 0.697 54.791 54.000 0.156 0.000 0.857 262 D CB -0.620 40.238 40.800 0.096 0.000 0.934 262 D HN 0.314 nan 8.370 nan 0.000 0.475 263 I N -0.048 120.656 120.570 0.224 0.000 2.439 263 I HA -0.110 4.059 4.170 -0.002 0.000 0.251 263 I C 2.508 178.828 176.117 0.338 0.000 1.139 263 I CA 0.630 62.092 61.300 0.271 0.000 1.438 263 I CB -0.358 37.780 38.000 0.229 0.000 1.085 263 I HN 0.182 nan 8.210 nan 0.000 0.427 264 W N 2.255 123.632 121.300 0.129 0.000 2.443 264 W HA -0.159 4.500 4.660 -0.002 0.000 0.296 264 W C 2.396 178.972 176.519 0.096 0.000 1.202 264 W CA 1.341 58.743 57.345 0.096 0.000 1.312 264 W CB -0.175 29.317 29.460 0.052 0.000 1.120 264 W HN 0.195 nan 8.180 nan 0.000 0.536 265 S N 0.270 115.834 115.700 -0.226 0.000 2.395 265 S HA -0.203 4.266 4.470 -0.002 0.000 0.225 265 S C 1.621 176.123 174.600 -0.163 0.000 1.027 265 S CA 0.797 58.764 58.200 -0.387 0.000 0.965 265 S CB -1.405 61.713 63.200 -0.137 0.000 0.812 265 S HN 0.268 nan 8.310 nan 0.000 0.482 266 F N 1.220 121.117 119.950 -0.088 0.000 2.771 266 F HA 0.360 4.886 4.527 -0.002 0.000 0.299 266 F C 1.358 177.149 175.800 -0.015 0.000 1.177 266 F CA -0.018 57.964 58.000 -0.029 0.000 1.450 266 F CB 0.034 39.045 39.000 0.018 0.000 1.114 266 F HN 0.225 nan 8.300 nan 0.000 0.587 267 L N -0.748 120.399 121.223 -0.127 0.000 2.519 267 L HA 0.135 4.474 4.340 -0.002 0.000 0.194 267 L C 2.505 179.243 176.870 -0.219 0.000 1.072 267 L CA 1.530 56.293 54.840 -0.128 0.000 0.845 267 L CB -0.850 41.263 42.059 0.089 0.000 1.138 267 L HN 0.058 nan 8.230 nan 0.000 0.487 268 S N 0.669 116.132 115.700 -0.394 0.000 2.402 268 S HA -0.280 4.189 4.470 -0.002 0.000 0.233 268 S C 1.891 176.283 174.600 -0.346 0.000 1.030 268 S CA 1.723 59.623 58.200 -0.499 0.000 1.003 268 S CB -0.689 61.796 63.200 -1.192 0.000 0.813 268 S HN 0.631 nan 8.310 nan 0.000 0.477 269 K N 2.347 122.544 120.400 -0.338 0.000 2.167 269 K HA 0.348 4.667 4.320 -0.002 0.000 0.203 269 K C 1.810 178.287 176.600 -0.205 0.000 1.052 269 K CA 1.069 57.200 56.287 -0.261 0.000 0.956 269 K CB -0.817 31.565 32.500 -0.197 0.000 0.735 269 K HN 0.336 nan 8.250 nan 0.000 0.451 270 A N 0.447 123.169 122.820 -0.163 0.000 2.261 270 A HA 0.030 4.349 4.320 -0.002 0.000 0.208 270 A C 1.376 178.982 177.584 0.036 0.000 1.223 270 A CA 0.529 52.586 52.037 0.033 0.000 0.833 270 A CB -0.394 18.439 19.000 -0.277 0.000 0.830 270 A HN 0.532 nan 8.150 nan 0.000 0.483 271 Q N -2.425 117.331 119.800 -0.073 0.000 2.652 271 Q HA 0.052 4.391 4.340 -0.002 0.000 0.211 271 Q C 2.118 178.071 176.000 -0.078 0.000 0.858 271 Q CA 0.670 56.484 55.803 0.019 0.000 0.895 271 Q CB -0.153 28.627 28.738 0.070 0.000 1.194 271 Q HN 0.477 nan 8.270 nan 0.000 0.645 272 S N 0.742 116.341 115.700 -0.169 0.000 2.420 272 S HA -0.184 4.285 4.470 -0.002 0.000 0.237 272 S C 0.714 175.133 174.600 -0.301 0.000 1.023 272 S CA 2.063 60.147 58.200 -0.194 0.000 0.991 272 S CB -0.122 62.964 63.200 -0.189 0.000 0.792 272 S HN 0.279 nan 8.310 nan 0.000 0.488 273 D N -0.040 120.017 120.400 -0.572 0.000 2.527 273 D HA 0.146 4.785 4.640 -0.002 0.000 0.249 273 D C 0.389 176.234 176.300 -0.758 0.000 1.029 273 D CA 0.684 54.147 54.000 -0.896 0.000 0.951 273 D CB -0.268 39.438 40.800 -1.825 0.000 1.093 273 D HN 0.525 nan 8.370 nan 0.000 0.464 274 F N 0.806 120.725 119.950 -0.051 0.000 2.983 274 F HA 0.602 5.128 4.527 -0.002 0.000 0.307 274 F C 1.132 176.967 175.800 0.058 0.000 1.218 274 F CA -0.961 57.025 58.000 -0.024 0.000 1.323 274 F CB 0.077 39.015 39.000 -0.105 0.000 0.989 274 F HN -0.115 nan 8.300 nan 0.000 0.509 275 G N 0.110 108.998 108.800 0.147 0.000 2.773 275 G HA2 0.248 4.207 3.960 -0.002 0.000 0.186 275 G HA3 0.248 4.207 3.960 -0.002 0.000 0.186 275 G C 0.838 175.956 174.900 0.364 0.000 1.411 275 G CA -0.320 44.971 45.100 0.317 0.000 1.054 275 G HN 0.008 nan 8.290 nan 0.000 0.579 276 V N 1.511 121.658 119.914 0.388 0.000 2.626 276 V HA -0.091 4.028 4.120 -0.002 0.000 0.252 276 V C 2.429 178.661 176.094 0.231 0.000 1.067 276 V CA 2.485 64.979 62.300 0.323 0.000 1.081 276 V CB -0.418 31.455 31.823 0.084 0.000 0.686 276 V HN 0.821 nan 8.190 nan 0.000 0.468 277 D N -1.723 118.754 120.400 0.127 0.000 2.349 277 D HA -0.045 4.594 4.640 -0.002 0.000 0.215 277 D C 1.178 177.515 176.300 0.063 0.000 1.016 277 D CA 0.253 54.297 54.000 0.074 0.000 0.870 277 D CB -0.556 40.253 40.800 0.016 0.000 0.917 277 D HN 0.302 nan 8.370 nan 0.000 0.524 278 T N 0.912 115.513 114.554 0.078 0.000 2.908 278 T HA -0.021 4.328 4.350 -0.002 0.000 0.301 278 T C 0.627 175.343 174.700 0.027 0.000 1.019 278 T CA -0.064 62.063 62.100 0.046 0.000 1.152 278 T CB 0.307 69.234 68.868 0.099 0.000 0.966 278 T HN -0.131 nan 8.240 nan 0.000 0.540 279 K N 4.000 124.413 120.400 0.022 0.000 3.041 279 K HA 0.280 4.599 4.320 -0.002 0.000 0.243 279 K C 0.417 177.029 176.600 0.020 0.000 1.167 279 K CA -0.070 56.227 56.287 0.017 0.000 1.235 279 K CB 0.169 32.679 32.500 0.016 0.000 1.205 279 K HN 0.411 nan 8.250 nan 0.000 0.448 280 S N 0.306 116.019 115.700 0.021 0.000 3.124 280 S HA 0.251 4.720 4.470 -0.002 0.000 0.234 280 S C 0.094 174.695 174.600 0.001 0.000 1.045 280 S CA -0.461 57.761 58.200 0.036 0.000 1.200 280 S CB 0.604 63.860 63.200 0.093 0.000 1.186 280 S HN 0.236 nan 8.310 nan 0.000 0.617 281 D N 0.204 120.625 120.400 0.035 0.000 2.593 281 D HA 0.392 5.031 4.640 -0.002 0.000 0.241 281 D C -1.205 175.138 176.300 0.071 0.000 1.257 281 D CA 0.160 54.174 54.000 0.024 0.000 0.828 281 D CB 0.300 41.127 40.800 0.045 0.000 1.049 281 D HN 0.117 nan 8.370 nan 0.000 0.490 282 F N 0.655 120.514 119.950 -0.152 0.000 2.581 282 F HA 0.281 4.807 4.527 -0.002 0.000 0.311 282 F C -0.672 175.016 175.800 -0.187 0.000 1.113 282 F CA -0.679 57.248 58.000 -0.122 0.000 0.935 282 F CB 1.877 40.838 39.000 -0.064 0.000 1.232 282 F HN -0.137 nan 8.300 nan 0.000 0.445 283 H N 7.453 126.414 119.070 -0.182 0.000 2.530 283 H HA 0.221 4.776 4.556 -0.002 0.000 0.246 283 H C 1.047 176.366 175.328 -0.015 0.000 1.346 283 H CA -0.187 55.858 56.048 -0.006 0.000 1.424 283 H CB 1.376 31.112 29.762 -0.044 0.000 1.445 283 H HN 0.629 nan 8.280 nan 0.000 0.511 284 L N 1.564 122.987 121.223 0.332 0.000 2.456 284 L HA -0.173 4.166 4.340 -0.002 0.000 0.225 284 L C 0.105 176.788 176.870 -0.313 0.000 1.142 284 L CA 1.728 56.651 54.840 0.140 0.000 0.796 284 L CB -0.367 41.681 42.059 -0.017 0.000 0.920 284 L HN 0.359 nan 8.230 nan 0.000 0.446 285 F N -0.729 119.325 119.950 0.173 0.000 2.746 285 F HA 0.396 4.922 4.527 -0.002 0.000 0.320 285 F C 1.269 177.122 175.800 0.089 0.000 1.097 285 F CA 0.269 58.337 58.000 0.112 0.000 1.195 285 F CB 0.130 39.157 39.000 0.045 0.000 1.056 285 F HN 0.081 nan 8.300 nan 0.000 0.562 286 G N 3.035 111.938 108.800 0.171 0.000 3.445 286 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.634 286 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.634 286 G C -2.776 172.147 174.900 0.038 0.000 0.909 286 G CA -1.181 43.968 45.100 0.083 0.000 0.740 286 G HN 0.015 nan 8.290 nan 0.000 0.441 287 P HA 0.245 nan 4.420 nan 0.000 0.271 287 P C -2.054 175.208 177.300 -0.063 0.000 1.216 287 P CA -1.194 61.802 63.100 -0.173 0.000 0.771 287 P CB 0.494 31.992 31.700 -0.337 0.000 0.864 288 P HA 0.075 nan 4.420 nan 0.000 0.250 288 P C 0.227 177.519 177.300 -0.013 0.000 1.161 288 P CA 0.905 64.000 63.100 -0.009 0.000 0.863 288 P CB -0.474 31.221 31.700 -0.008 0.000 0.827 289 G N 2.622 111.421 108.800 -0.001 0.000 2.632 289 G HA2 0.448 4.407 3.960 -0.002 0.000 0.292 289 G HA3 0.448 4.407 3.960 -0.002 0.000 0.292 289 G C -1.035 173.871 174.900 0.010 0.000 1.465 289 G CA -1.000 44.101 45.100 0.000 0.000 0.824 289 G HN 0.469 nan 8.290 nan 0.000 0.509 290 K N -0.230 120.176 120.400 0.010 0.000 2.138 290 K HA 0.839 5.158 4.320 -0.002 0.000 0.251 290 K C -0.345 176.264 176.600 0.015 0.000 1.015 290 K CA -0.407 55.888 56.287 0.014 0.000 0.917 290 K CB 1.564 34.071 32.500 0.012 0.000 1.021 290 K HN 0.430 nan 8.250 nan 0.000 0.485 291 K N -0.470 119.941 120.400 0.019 0.000 2.522 291 K HA 0.137 4.456 4.320 -0.002 0.000 0.270 291 K C -2.182 174.430 176.600 0.021 0.000 0.926 291 K CA -0.634 55.664 56.287 0.018 0.000 0.730 291 K CB 0.854 33.366 32.500 0.020 0.000 1.418 291 K HN 0.772 nan 8.250 nan 0.000 0.337 292 D N 0.884 121.297 120.400 0.021 0.000 2.280 292 D HA 0.328 4.967 4.640 -0.002 0.000 0.243 292 D C -1.924 174.392 176.300 0.028 0.000 1.129 292 D CA -2.119 51.894 54.000 0.022 0.000 0.848 292 D CB 1.488 42.300 40.800 0.019 0.000 1.107 292 D HN 0.142 nan 8.370 nan 0.000 0.471 293 P HA -0.206 nan 4.420 nan 0.000 0.220 293 P C 1.147 178.470 177.300 0.039 0.000 1.142 293 P CA 0.750 63.872 63.100 0.036 0.000 0.801 293 P CB 0.287 32.007 31.700 0.032 0.000 0.764 294 V N -0.932 119.002 119.914 0.034 0.000 2.379 294 V HA -0.128 3.990 4.120 -0.002 0.000 0.245 294 V C 1.592 177.710 176.094 0.039 0.000 1.044 294 V CA 1.375 63.696 62.300 0.035 0.000 1.036 294 V CB -1.131 30.710 31.823 0.028 0.000 0.664 294 V HN 0.116 nan 8.190 nan 0.000 0.453 295 L N -1.088 120.157 121.223 0.036 0.000 2.701 295 L HA 0.565 4.904 4.340 -0.002 0.000 0.237 295 L C -0.233 176.663 176.870 0.045 0.000 1.204 295 L CA -0.173 54.690 54.840 0.038 0.000 1.109 295 L CB -0.103 41.972 42.059 0.027 0.000 1.409 295 L HN -0.077 nan 8.230 nan 0.000 0.428 296 K N 0.564 120.999 120.400 0.058 0.000 2.203 296 K HA 0.273 4.592 4.320 -0.002 0.000 0.251 296 K C -0.187 176.473 176.600 0.099 0.000 0.944 296 K CA -0.745 55.586 56.287 0.073 0.000 0.829 296 K CB 1.670 34.215 32.500 0.075 0.000 1.125 296 K HN 0.284 nan 8.250 nan 0.000 0.430 297 D N 1.040 121.514 120.400 0.123 0.000 2.739 297 D HA -0.203 4.436 4.640 -0.002 0.000 0.230 297 D C 0.176 176.573 176.300 0.162 0.000 1.167 297 D CA 0.849 54.954 54.000 0.175 0.000 0.640 297 D CB -1.387 39.558 40.800 0.241 0.000 1.045 297 D HN 0.456 nan 8.370 nan 0.000 0.421 298 L N -3.608 117.682 121.223 0.111 0.000 2.456 298 L HA 0.205 4.544 4.340 -0.002 0.000 0.272 298 L C 1.700 178.608 176.870 0.063 0.000 1.189 298 L CA -0.910 53.980 54.840 0.084 0.000 0.846 298 L CB 0.636 42.727 42.059 0.052 0.000 1.111 298 L HN 0.016 nan 8.230 nan 0.000 0.475 299 L N 0.673 121.912 121.223 0.026 0.000 4.373 299 L HA -0.313 4.026 4.340 -0.002 0.000 0.371 299 L C -0.442 176.240 176.870 -0.312 0.000 1.222 299 L CA 2.158 56.884 54.840 -0.189 0.000 2.643 299 L CB -0.995 40.860 42.059 -0.340 0.000 1.094 299 L HN 0.811 nan 8.230 nan 0.000 0.692 300 F N 0.136 120.115 119.950 0.047 0.000 2.619 300 F HA 0.416 4.942 4.527 -0.002 0.000 0.308 300 F C 0.537 176.424 175.800 0.145 0.000 1.097 300 F CA -1.051 56.995 58.000 0.077 0.000 0.953 300 F CB 0.902 39.850 39.000 -0.086 0.000 1.287 300 F HN -0.087 nan 8.300 nan 0.000 0.446 301 K N 1.534 122.222 120.400 0.480 0.000 2.511 301 K HA -0.072 4.247 4.320 -0.002 0.000 0.280 301 K C 0.299 177.086 176.600 0.312 0.000 1.008 301 K CA 0.497 57.036 56.287 0.420 0.000 1.050 301 K CB 0.469 33.277 32.500 0.513 0.000 0.889 301 K HN 0.714 nan 8.250 nan 0.000 0.484 302 D N 1.222 121.764 120.400 0.237 0.000 2.224 302 D HA -0.091 4.548 4.640 -0.002 0.000 0.205 302 D C 0.586 176.995 176.300 0.181 0.000 0.965 302 D CA 1.113 55.221 54.000 0.181 0.000 0.852 302 D CB 0.233 41.105 40.800 0.121 0.000 0.947 302 D HN 0.562 nan 8.370 nan 0.000 0.494 303 S N -0.532 115.284 115.700 0.193 0.000 2.849 303 S HA 0.621 5.090 4.470 -0.002 0.000 0.244 303 S C 0.090 174.874 174.600 0.306 0.000 1.297 303 S CA -0.771 57.536 58.200 0.178 0.000 1.241 303 S CB 0.425 63.688 63.200 0.105 0.000 0.958 303 S HN 0.172 nan 8.310 nan 0.000 0.489 304 A N 0.577 123.581 122.820 0.307 0.000 2.356 304 A HA 0.828 5.147 4.320 -0.002 0.000 0.323 304 A C 0.403 178.018 177.584 0.051 0.000 1.119 304 A CA -0.788 51.409 52.037 0.267 0.000 0.790 304 A CB 0.602 19.779 19.000 0.296 0.000 1.273 304 A HN 0.316 nan 8.150 nan 0.000 0.452 305 I N 0.229 120.688 120.570 -0.185 0.000 2.731 305 I HA 0.326 4.495 4.170 -0.002 0.000 0.260 305 I C 0.830 176.466 176.117 -0.801 0.000 1.138 305 I CA 1.102 62.185 61.300 -0.361 0.000 1.461 305 I CB -0.172 37.685 38.000 -0.239 0.000 1.128 305 I HN 0.726 nan 8.210 nan 0.000 0.438 306 M N -1.555 117.548 119.600 -0.829 0.000 3.231 306 M HA 0.325 4.804 4.480 -0.002 0.000 0.282 306 M C -2.190 173.961 176.300 -0.248 0.000 1.126 306 M CA -0.609 54.147 55.300 -0.907 0.000 0.820 306 M CB 1.314 33.617 32.600 -0.496 0.000 1.624 306 M HN -0.237 nan 8.290 nan 0.000 0.535 307 L N 1.878 123.102 121.223 0.001 0.000 2.341 307 L HA 0.590 4.929 4.340 -0.002 0.000 0.278 307 L C -0.852 176.056 176.870 0.064 0.000 1.005 307 L CA -0.388 54.484 54.840 0.053 0.000 0.818 307 L CB 1.958 44.069 42.059 0.088 0.000 1.259 307 L HN 0.507 nan 8.230 nan 0.000 0.418 308 K N 3.063 123.487 120.400 0.039 0.000 2.118 308 K HA 0.483 4.802 4.320 -0.002 0.000 0.254 308 K C -0.342 176.277 176.600 0.031 0.000 0.961 308 K CA -0.765 55.556 56.287 0.057 0.000 0.876 308 K CB 1.363 33.896 32.500 0.056 0.000 1.077 308 K HN 0.449 nan 8.250 nan 0.000 0.440 309 R N 2.026 122.482 120.500 -0.074 0.000 2.615 309 R HA 0.296 4.635 4.340 -0.002 0.000 0.270 309 R C -1.208 174.873 176.300 -0.365 0.000 1.081 309 R CA -0.351 55.576 56.100 -0.289 0.000 1.154 309 R CB 0.970 30.867 30.300 -0.672 0.000 1.063 309 R HN 0.414 nan 8.270 nan 0.000 0.519 310 V N 5.024 124.684 119.914 -0.422 0.000 2.531 310 V HA 0.286 4.405 4.120 -0.002 0.000 0.301 310 V C -2.144 173.646 176.094 -0.506 0.000 1.034 310 V CA -2.051 59.906 62.300 -0.571 0.000 0.865 310 V CB 1.824 33.467 31.823 -0.301 0.000 0.995 310 V HN 0.808 nan 8.190 nan 0.000 0.424 311 P HA -0.041 nan 4.420 nan 0.000 0.266 311 P C 1.053 178.242 177.300 -0.185 0.000 1.180 311 P CA 0.599 63.494 63.100 -0.341 0.000 0.765 311 P CB 0.529 32.069 31.700 -0.268 0.000 0.806 312 S N 2.368 117.986 115.700 -0.136 0.000 2.365 312 S HA -0.238 4.231 4.470 -0.002 0.000 0.221 312 S C 1.747 176.324 174.600 -0.038 0.000 1.037 312 S CA 1.557 59.709 58.200 -0.079 0.000 1.060 312 S CB -1.415 61.749 63.200 -0.060 0.000 0.974 312 S HN 0.235 nan 8.310 nan 0.000 0.427 313 L N 1.334 122.544 121.223 -0.022 0.000 2.043 313 L HA 0.106 4.445 4.340 -0.002 0.000 0.212 313 L C 1.762 178.652 176.870 0.033 0.000 1.075 313 L CA 1.246 56.091 54.840 0.008 0.000 0.752 313 L CB -1.119 40.949 42.059 0.015 0.000 0.891 313 L HN 0.483 nan 8.230 nan 0.000 0.432 314 M N 0.767 120.396 119.600 0.048 0.000 2.408 314 M HA -0.154 4.325 4.480 -0.002 0.000 0.444 314 M C -0.450 175.916 176.300 0.109 0.000 1.600 314 M CA 0.673 56.041 55.300 0.113 0.000 0.884 314 M CB -0.256 32.426 32.600 0.137 0.000 2.081 314 M HN 0.107 nan 8.290 nan 0.000 0.510 315 D N 2.644 123.120 120.400 0.127 0.000 2.506 315 D HA 0.346 4.985 4.640 -0.002 0.000 0.254 315 D C 0.709 177.129 176.300 0.201 0.000 1.089 315 D CA -0.556 53.524 54.000 0.133 0.000 1.050 315 D CB 1.264 42.120 40.800 0.093 0.000 1.221 315 D HN 0.590 nan 8.370 nan 0.000 0.589 316 S N -0.121 115.723 115.700 0.240 0.000 2.351 316 S HA -0.236 4.233 4.470 -0.002 0.000 0.220 316 S C 1.679 176.464 174.600 0.308 0.000 1.035 316 S CA 1.426 59.835 58.200 0.348 0.000 1.031 316 S CB -0.281 63.206 63.200 0.479 0.000 0.928 316 S HN 0.543 nan 8.310 nan 0.000 0.433 317 Q N 0.143 120.051 119.800 0.181 0.000 2.344 317 Q HA -0.191 4.148 4.340 -0.002 0.000 0.212 317 Q C 1.612 177.514 176.000 -0.163 0.000 0.991 317 Q CA 1.246 56.850 55.803 -0.331 0.000 0.897 317 Q CB -0.132 28.322 28.738 -0.472 0.000 0.915 317 Q HN 0.521 nan 8.270 nan 0.000 0.438 318 L N -2.303 118.935 121.223 0.025 0.000 2.453 318 L HA 0.014 4.353 4.340 -0.002 0.000 0.190 318 L C 1.990 178.927 176.870 0.111 0.000 1.093 318 L CA 0.369 55.240 54.840 0.051 0.000 0.834 318 L CB -0.748 41.354 42.059 0.072 0.000 1.090 318 L HN 0.151 nan 8.230 nan 0.000 0.489 319 Y N 1.810 122.174 120.300 0.106 0.000 2.069 319 Y HA -0.299 4.250 4.550 -0.002 0.000 0.278 319 Y C 2.206 178.152 175.900 0.076 0.000 1.175 319 Y CA 1.913 60.087 58.100 0.124 0.000 1.134 319 Y CB -0.457 38.097 38.460 0.157 0.000 0.965 319 Y HN 0.010 nan 8.280 nan 0.000 0.498 320 L N 0.106 121.269 121.223 -0.099 0.000 2.456 320 L HA 0.130 4.469 4.340 -0.002 0.000 0.224 320 L C 1.166 177.961 176.870 -0.126 0.000 1.148 320 L CA 0.505 55.211 54.840 -0.223 0.000 0.825 320 L CB -1.242 40.737 42.059 -0.132 0.000 0.937 320 L HN 0.510 nan 8.230 nan 0.000 0.450 321 G N -1.318 107.464 108.800 -0.029 0.000 2.619 321 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.686 321 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.686 321 G C -0.239 174.783 174.900 0.203 0.000 1.256 321 G CA -0.241 44.885 45.100 0.044 0.000 0.826 321 G HN -0.109 nan 8.290 nan 0.000 0.619 322 F N 1.462 121.419 119.950 0.012 0.000 2.098 322 F HA 0.088 4.614 4.527 -0.002 0.000 0.294 322 F C 2.462 178.322 175.800 0.100 0.000 1.107 322 F CA 2.496 60.523 58.000 0.044 0.000 1.234 322 F CB -0.721 38.270 39.000 -0.014 0.000 1.002 322 F HN 0.693 nan 8.300 nan 0.000 0.472 323 E N 0.107 120.243 120.200 -0.105 0.000 2.045 323 E HA -0.358 3.991 4.350 -0.002 0.000 0.212 323 E C 2.082 178.622 176.600 -0.101 0.000 1.039 323 E CA 2.411 58.667 56.400 -0.239 0.000 0.860 323 E CB -1.622 28.002 29.700 -0.127 0.000 0.776 323 E HN 0.558 nan 8.360 nan 0.000 0.467 324 Y N -0.137 120.113 120.300 -0.084 0.000 2.102 324 Y HA -0.358 4.191 4.550 -0.002 0.000 0.280 324 Y C 2.387 178.214 175.900 -0.122 0.000 1.178 324 Y CA 2.015 60.067 58.100 -0.080 0.000 1.146 324 Y CB -0.628 37.808 38.460 -0.040 0.000 0.968 324 Y HN 0.185 nan 8.280 nan 0.000 0.504 325 Y N 0.657 121.010 120.300 0.087 0.000 2.070 325 Y HA -0.319 4.230 4.550 -0.002 0.000 0.280 325 Y C 2.898 178.761 175.900 -0.061 0.000 1.148 325 Y CA 2.467 60.553 58.100 -0.022 0.000 1.125 325 Y CB -0.798 37.742 38.460 0.134 0.000 0.975 325 Y HN 0.281 nan 8.280 nan 0.000 0.492 326 S N 0.576 116.372 115.700 0.160 0.000 2.365 326 S HA -0.337 4.131 4.470 -0.002 0.000 0.225 326 S C 2.258 176.786 174.600 -0.119 0.000 1.039 326 S CA 1.295 59.563 58.200 0.113 0.000 1.033 326 S CB -1.487 61.500 63.200 -0.355 0.000 0.887 326 S HN 0.588 nan 8.310 nan 0.000 0.447 327 A N 2.076 124.735 122.820 -0.267 0.000 1.849 327 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 327 A C 2.243 179.552 177.584 -0.458 0.000 1.202 327 A CA 1.802 53.620 52.037 -0.366 0.000 0.629 327 A CB -1.066 17.716 19.000 -0.363 0.000 0.834 327 A HN 0.556 nan 8.150 nan 0.000 0.447 328 I N -1.129 119.141 120.570 -0.500 0.000 3.001 328 I HA -0.158 4.011 4.170 -0.002 0.000 0.268 328 I C 2.221 178.148 176.117 -0.318 0.000 1.267 328 I CA 0.805 61.847 61.300 -0.429 0.000 1.472 328 I CB -0.083 37.598 38.000 -0.533 0.000 1.089 328 I HN 0.329 nan 8.210 nan 0.000 0.468 329 Q N 0.332 119.920 119.800 -0.353 0.000 2.245 329 Q HA -0.068 4.271 4.340 -0.002 0.000 0.201 329 Q C 2.141 178.070 176.000 -0.118 0.000 0.955 329 Q CA 1.185 56.923 55.803 -0.108 0.000 0.870 329 Q CB 0.065 28.906 28.738 0.172 0.000 0.945 329 Q HN 0.453 nan 8.270 nan 0.000 0.461 330 S N 0.106 115.431 115.700 -0.626 0.000 2.500 330 S HA -0.055 4.414 4.470 -0.002 0.000 0.239 330 S C 1.112 175.511 174.600 -0.335 0.000 0.989 330 S CA 0.423 58.220 58.200 -0.672 0.000 0.951 330 S CB -0.015 62.650 63.200 -0.891 0.000 0.759 330 S HN 0.226 nan 8.310 nan 0.000 0.523 331 M N 0.956 120.428 119.600 -0.215 0.000 1.898 331 M HA 0.302 4.781 4.480 -0.002 0.000 0.191 331 M C 0.916 177.151 176.300 -0.107 0.000 1.181 331 M CA -0.127 55.099 55.300 -0.123 0.000 0.990 331 M CB -0.691 31.909 32.600 -0.001 0.000 1.143 331 M HN -0.214 nan 8.290 nan 0.000 0.540 332 R N 0.644 121.126 120.500 -0.030 0.000 2.823 332 R HA 0.098 4.437 4.340 -0.002 0.000 0.250 332 R C 1.276 177.578 176.300 0.003 0.000 1.332 332 R CA 0.131 56.220 56.100 -0.018 0.000 1.259 332 R CB -0.646 29.672 30.300 0.031 0.000 1.225 332 R HN 0.341 nan 8.270 nan 0.000 0.545 333 K N 1.461 121.870 120.400 0.016 0.000 2.296 333 K HA -0.051 4.268 4.320 -0.002 0.000 0.200 333 K C -0.886 175.714 176.600 -0.001 0.000 1.048 333 K CA 1.070 57.364 56.287 0.013 0.000 0.966 333 K CB 0.239 32.780 32.500 0.069 0.000 0.754 333 K HN 0.431 nan 8.250 nan 0.000 0.466 334 D N -1.935 118.461 120.400 -0.006 0.000 2.234 334 D HA -0.082 4.557 4.640 -0.002 0.000 0.164 334 D C 0.389 176.665 176.300 -0.040 0.000 1.026 334 D CA -0.328 53.663 54.000 -0.015 0.000 0.924 334 D CB 0.113 40.916 40.800 0.005 0.000 3.628 334 D HN -0.055 nan 8.370 nan 0.000 0.486 335 Q N 1.896 121.653 119.800 -0.071 0.000 1.942 335 Q HA 0.051 4.390 4.340 -0.002 0.000 0.203 335 Q C 0.505 176.456 176.000 -0.082 0.000 0.987 335 Q CA 1.396 57.122 55.803 -0.128 0.000 0.844 335 Q CB -0.037 28.616 28.738 -0.142 0.000 0.911 335 Q HN 0.545 nan 8.270 nan 0.000 0.423 336 L N -0.511 120.682 121.223 -0.050 0.000 3.447 336 L HA 0.288 4.627 4.340 -0.002 0.000 0.353 336 L C 0.431 177.290 176.870 -0.017 0.000 1.338 336 L CA 0.098 54.919 54.840 -0.031 0.000 0.899 336 L CB 1.300 43.335 42.059 -0.039 0.000 1.332 336 L HN 0.198 nan 8.230 nan 0.000 0.608 337 T N 0.352 114.899 114.554 -0.011 0.000 2.901 337 T HA 0.112 4.461 4.350 -0.002 0.000 0.252 337 T C -0.811 173.890 174.700 0.001 0.000 1.035 337 T CA 1.241 63.337 62.100 -0.006 0.000 1.142 337 T CB -0.095 68.770 68.868 -0.006 0.000 0.869 337 T HN 0.195 nan 8.240 nan 0.000 0.442 338 P HA 0.333 nan 4.420 nan 0.000 0.282 338 P C -0.621 176.697 177.300 0.029 0.000 1.373 338 P CA 0.073 63.184 63.100 0.019 0.000 1.001 338 P CB 0.330 32.045 31.700 0.026 0.000 1.489 339 S N -0.500 115.212 115.700 0.020 0.000 2.488 339 S HA 0.396 4.865 4.470 -0.002 0.000 0.151 339 S C -2.741 171.851 174.600 -0.014 0.000 1.401 339 S CA -1.140 57.070 58.200 0.017 0.000 1.221 339 S CB 1.156 64.388 63.200 0.054 0.000 1.407 339 S HN -0.096 nan 8.310 nan 0.000 0.406 340 P HA 0.310 nan 4.420 nan 0.000 0.302 340 P C -0.316 176.951 177.300 -0.055 0.000 1.301 340 P CA -0.503 62.577 63.100 -0.033 0.000 0.745 340 P CB 0.841 32.526 31.700 -0.024 0.000 1.331 341 R N -0.463 120.010 120.500 -0.046 0.000 2.748 341 R HA 0.141 4.480 4.340 -0.002 0.000 0.395 341 R C -0.284 175.991 176.300 -0.040 0.000 1.128 341 R CA -0.048 56.021 56.100 -0.052 0.000 1.042 341 R CB -0.181 30.097 30.300 -0.037 0.000 1.392 341 R HN 0.346 nan 8.270 nan 0.000 0.582 342 E N 0.954 121.130 120.200 -0.039 0.000 2.127 342 E HA -0.024 4.325 4.350 -0.002 0.000 0.295 342 E C 0.318 176.897 176.600 -0.034 0.000 1.155 342 E CA -0.257 56.124 56.400 -0.033 0.000 1.201 342 E CB 0.167 29.850 29.700 -0.029 0.000 1.083 342 E HN 0.298 nan 8.360 nan 0.000 0.472 343 N N 1.777 120.458 118.700 -0.032 0.000 2.184 343 N HA -0.174 4.565 4.740 -0.002 0.000 0.190 343 N C 0.086 175.579 175.510 -0.029 0.000 1.011 343 N CA 0.972 54.004 53.050 -0.030 0.000 0.867 343 N CB -0.039 38.434 38.487 -0.023 0.000 0.993 343 N HN 0.342 nan 8.380 nan 0.000 0.433 344 R N 0.481 120.964 120.500 -0.029 0.000 2.811 344 R HA 0.116 4.455 4.340 -0.002 0.000 0.265 344 R C 0.751 177.034 176.300 -0.029 0.000 1.026 344 R CA -0.310 55.772 56.100 -0.030 0.000 1.142 344 R CB 0.719 30.998 30.300 -0.036 0.000 1.027 344 R HN 0.160 nan 8.270 nan 0.000 0.465 345 I N 0.594 121.150 120.570 -0.023 0.000 2.882 345 I HA -0.018 4.151 4.170 -0.002 0.000 0.286 345 I C 0.187 176.312 176.117 0.014 0.000 1.139 345 I CA 0.239 61.529 61.300 -0.017 0.000 1.379 345 I CB 0.919 38.922 38.000 0.006 0.000 1.410 345 I HN 0.598 nan 8.210 nan 0.000 0.594 346 Q N 5.908 125.719 119.800 0.018 0.000 2.693 346 Q HA 0.303 4.642 4.340 -0.002 0.000 0.306 346 Q C -2.259 173.819 176.000 0.130 0.000 0.969 346 Q CA -0.588 55.264 55.803 0.083 0.000 0.757 346 Q CB 2.309 31.062 28.738 0.025 0.000 1.494 346 Q HN 0.734 nan 8.270 nan 0.000 0.459 347 W N 0.835 122.164 121.300 0.049 0.000 3.217 347 W HA 0.397 5.056 4.660 -0.002 0.000 0.323 347 W C -1.184 175.336 176.519 0.002 0.000 1.216 347 W CA -1.069 56.298 57.345 0.038 0.000 1.194 347 W CB 1.759 31.266 29.460 0.079 0.000 1.397 347 W HN 0.729 nan 8.180 nan 0.000 0.537 348 c N 5.338 124.192 118.600 0.423 0.000 2.459 348 c HA 0.669 5.238 4.570 -0.002 0.000 0.358 348 c C 0.690 174.965 174.090 0.310 0.000 1.162 348 c CA -0.052 56.439 56.329 0.270 0.000 1.559 348 c CB -1.902 40.687 42.510 0.132 0.000 2.132 348 c HN 0.476 nan 8.230 nan 0.000 0.536 349 A N 4.893 127.815 122.820 0.170 0.000 2.388 349 A HA 0.589 4.908 4.320 -0.002 0.000 0.257 349 A C -0.097 177.509 177.584 0.037 0.000 1.095 349 A CA -0.219 51.854 52.037 0.060 0.000 0.791 349 A CB 0.498 19.520 19.000 0.036 0.000 1.029 349 A HN 1.014 nan 8.150 nan 0.000 0.489 350 V N 2.026 121.942 119.914 0.002 0.000 2.383 350 V HA 0.662 4.781 4.120 -0.002 0.000 0.261 350 V C 0.388 176.477 176.094 -0.008 0.000 0.987 350 V CA 0.467 62.769 62.300 0.003 0.000 0.853 350 V CB -0.268 31.558 31.823 0.004 0.000 1.095 350 V HN 1.835 nan 8.190 nan 0.000 0.461 351 G N 2.126 110.923 108.800 -0.005 0.000 2.316 351 G HA2 0.053 4.012 3.960 -0.002 0.000 0.468 351 G HA3 0.053 4.012 3.960 -0.002 0.000 0.468 351 G C -0.041 174.854 174.900 -0.007 0.000 1.523 351 G CA -0.122 44.973 45.100 -0.008 0.000 0.972 351 G HN 0.388 nan 8.290 nan 0.000 0.667 352 K N -0.421 119.976 120.400 -0.006 0.000 2.288 352 K HA -0.048 4.271 4.320 -0.002 0.000 0.201 352 K C 1.463 178.061 176.600 -0.005 0.000 1.048 352 K CA 2.041 58.326 56.287 -0.004 0.000 0.956 352 K CB -0.065 32.434 32.500 -0.003 0.000 0.746 352 K HN 0.482 nan 8.250 nan 0.000 0.461 353 D N 0.046 120.441 120.400 -0.008 0.000 2.289 353 D HA -0.084 4.555 4.640 -0.002 0.000 0.207 353 D C 1.541 177.833 176.300 -0.014 0.000 0.966 353 D CA 0.671 54.666 54.000 -0.007 0.000 0.868 353 D CB 0.285 41.079 40.800 -0.010 0.000 0.943 353 D HN 0.342 nan 8.370 nan 0.000 0.514 354 E N 0.344 120.530 120.200 -0.023 0.000 2.162 354 E HA -0.040 4.309 4.350 -0.002 0.000 0.193 354 E C 1.832 178.407 176.600 -0.042 0.000 0.953 354 E CA 0.082 56.454 56.400 -0.046 0.000 0.849 354 E CB 0.287 29.954 29.700 -0.055 0.000 0.810 354 E HN 0.023 nan 8.360 nan 0.000 0.470 355 K N 0.869 121.258 120.400 -0.018 0.000 1.987 355 K HA -0.184 4.135 4.320 -0.002 0.000 0.216 355 K C 2.232 178.827 176.600 -0.008 0.000 1.051 355 K CA 2.244 58.529 56.287 -0.003 0.000 0.942 355 K CB -0.317 32.185 32.500 0.005 0.000 0.722 355 K HN 0.126 nan 8.250 nan 0.000 0.444 356 S N 0.786 116.481 115.700 -0.009 0.000 2.419 356 S HA -0.202 4.267 4.470 -0.002 0.000 0.235 356 S C 2.018 176.602 174.600 -0.026 0.000 1.019 356 S CA 1.552 59.745 58.200 -0.012 0.000 0.982 356 S CB -0.328 62.871 63.200 -0.001 0.000 0.789 356 S HN 0.433 nan 8.310 nan 0.000 0.490 357 K N 0.522 120.906 120.400 -0.027 0.000 2.026 357 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 357 K C 2.447 178.982 176.600 -0.108 0.000 1.048 357 K CA 1.490 57.752 56.287 -0.041 0.000 0.929 357 K CB -0.699 31.771 32.500 -0.050 0.000 0.713 357 K HN 0.487 nan 8.250 nan 0.000 0.439 358 c N 1.743 120.300 118.600 -0.072 0.000 2.435 358 c HA -0.082 4.486 4.570 -0.002 0.000 0.279 358 c C 2.056 176.174 174.090 0.047 0.000 1.321 358 c CA 1.008 57.337 56.329 0.001 0.000 1.752 358 c CB -0.888 41.650 42.510 0.046 0.000 1.959 358 c HN 0.519 nan 8.230 nan 0.000 0.500 359 D N 0.159 120.554 120.400 -0.009 0.000 2.149 359 D HA -0.063 4.576 4.640 -0.002 0.000 0.201 359 D C 2.298 178.547 176.300 -0.085 0.000 0.972 359 D CA 0.787 54.772 54.000 -0.025 0.000 0.835 359 D CB -0.468 40.319 40.800 -0.023 0.000 0.966 359 D HN 0.439 nan 8.370 nan 0.000 0.476 360 R N -0.207 120.198 120.500 -0.159 0.000 2.211 360 R HA -0.164 4.175 4.340 -0.002 0.000 0.240 360 R C 1.883 177.893 176.300 -0.483 0.000 1.144 360 R CA 0.569 56.452 56.100 -0.362 0.000 0.992 360 R CB -0.440 29.531 30.300 -0.548 0.000 0.869 360 R HN 0.365 nan 8.270 nan 0.000 0.462 361 W N 0.585 121.549 121.300 -0.559 0.000 2.644 361 W HA 0.109 4.768 4.660 -0.002 0.000 0.279 361 W C 2.085 178.383 176.519 -0.369 0.000 1.164 361 W CA 0.296 57.307 57.345 -0.556 0.000 1.457 361 W CB -0.590 28.620 29.460 -0.415 0.000 1.087 361 W HN -0.073 nan 8.180 nan 0.000 0.573 362 S N 0.302 115.966 115.700 -0.059 0.000 2.461 362 S HA -0.187 4.282 4.470 -0.002 0.000 0.246 362 S C 1.765 176.280 174.600 -0.143 0.000 1.007 362 S CA 1.420 59.553 58.200 -0.111 0.000 0.976 362 S CB -0.558 62.620 63.200 -0.038 0.000 0.763 362 S HN 0.066 nan 8.310 nan 0.000 0.508 363 V N 1.027 120.851 119.914 -0.149 0.000 2.374 363 V HA -0.018 4.101 4.120 -0.002 0.000 0.241 363 V C 1.935 177.942 176.094 -0.145 0.000 1.034 363 V CA 1.326 63.556 62.300 -0.117 0.000 1.037 363 V CB -0.404 31.368 31.823 -0.086 0.000 0.682 363 V HN 0.555 nan 8.190 nan 0.000 0.463 364 V N -0.217 119.573 119.914 -0.208 0.000 3.513 364 V HA 0.183 4.302 4.120 -0.002 0.000 0.311 364 V C 1.123 176.984 176.094 -0.388 0.000 1.218 364 V CA 1.228 63.397 62.300 -0.218 0.000 1.266 364 V CB -0.721 30.977 31.823 -0.208 0.000 1.074 364 V HN 0.566 nan 8.190 nan 0.000 0.421 365 S N -1.542 113.929 115.700 -0.382 0.000 2.893 365 S HA 0.165 4.634 4.470 -0.002 0.000 0.258 365 S C 0.503 174.951 174.600 -0.253 0.000 1.034 365 S CA 0.190 58.122 58.200 -0.447 0.000 1.167 365 S CB -1.097 61.665 63.200 -0.731 0.000 1.137 365 S HN 0.592 nan 8.310 nan 0.000 0.650 366 N N 2.144 120.741 118.700 -0.171 0.000 2.664 366 N HA -0.190 4.549 4.740 -0.002 0.000 0.253 366 N C 1.004 176.455 175.510 -0.098 0.000 0.998 366 N CA 0.835 53.820 53.050 -0.108 0.000 0.796 366 N CB -1.291 37.151 38.487 -0.074 0.000 0.955 366 N HN 1.001 nan 8.380 nan 0.000 0.545 367 G N -0.979 107.752 108.800 -0.115 0.000 2.254 367 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.225 367 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.225 367 G C 0.614 175.455 174.900 -0.098 0.000 1.003 367 G CA 0.244 45.292 45.100 -0.087 0.000 0.622 367 G HN 0.450 nan 8.290 nan 0.000 0.507 368 D N 0.168 120.488 120.400 -0.134 0.000 2.221 368 D HA 0.042 4.681 4.640 -0.002 0.000 0.204 368 D C 1.182 177.391 176.300 -0.153 0.000 0.982 368 D CA 1.893 55.810 54.000 -0.137 0.000 0.857 368 D CB 0.043 40.741 40.800 -0.169 0.000 0.934 368 D HN 0.691 nan 8.370 nan 0.000 0.475 369 V N 0.487 120.281 119.914 -0.200 0.000 2.555 369 V HA 0.239 4.358 4.120 -0.002 0.000 0.283 369 V C -0.039 176.041 176.094 -0.023 0.000 1.020 369 V CA -0.922 61.304 62.300 -0.123 0.000 0.883 369 V CB 1.927 33.538 31.823 -0.354 0.000 1.030 369 V HN -0.174 nan 8.190 nan 0.000 0.448 370 E N 2.015 122.241 120.200 0.043 0.000 3.188 370 E HA 0.727 5.076 4.350 -0.002 0.000 0.262 370 E C -0.726 175.951 176.600 0.128 0.000 1.341 370 E CA -0.421 56.013 56.400 0.055 0.000 1.140 370 E CB 1.360 31.074 29.700 0.024 0.000 1.306 370 E HN 0.747 nan 8.360 nan 0.000 0.694 371 c N -0.343 118.312 118.600 0.093 0.000 3.082 371 c HA 0.550 5.119 4.570 -0.002 0.000 0.324 371 c C -0.961 173.171 174.090 0.071 0.000 1.210 371 c CA -0.735 55.661 56.329 0.111 0.000 1.366 371 c CB 1.729 44.294 42.510 0.092 0.000 1.756 371 c HN 0.578 nan 8.230 nan 0.000 0.485 372 T N 1.587 116.188 114.554 0.079 0.000 3.355 372 T HA 0.346 4.695 4.350 -0.002 0.000 0.324 372 T C -0.569 174.164 174.700 0.055 0.000 0.932 372 T CA -0.210 61.919 62.100 0.049 0.000 1.032 372 T CB 1.357 70.243 68.868 0.030 0.000 1.027 372 T HN 0.688 nan 8.240 nan 0.000 0.456 373 V N 4.684 124.621 119.914 0.038 0.000 3.083 373 V HA 0.855 4.974 4.120 -0.002 0.000 0.306 373 V C 0.056 176.164 176.094 0.023 0.000 1.077 373 V CA 0.005 62.324 62.300 0.032 0.000 1.073 373 V CB 1.419 33.254 31.823 0.019 0.000 1.081 373 V HN 0.767 nan 8.190 nan 0.000 0.474 374 V N 2.311 122.236 119.914 0.020 0.000 3.160 374 V HA 0.676 4.795 4.120 -0.002 0.000 0.310 374 V C -0.072 176.026 176.094 0.007 0.000 1.181 374 V CA -0.251 62.056 62.300 0.013 0.000 1.047 374 V CB 1.779 33.611 31.823 0.014 0.000 1.068 374 V HN 0.774 nan 8.190 nan 0.000 0.441 375 D N -0.187 120.215 120.400 0.004 0.000 2.584 375 D HA 0.203 4.842 4.640 -0.002 0.000 0.254 375 D C 0.417 176.717 176.300 0.001 0.000 1.085 375 D CA 0.700 54.702 54.000 0.002 0.000 0.971 375 D CB 0.272 41.072 40.800 0.001 0.000 1.103 375 D HN 0.724 nan 8.370 nan 0.000 0.453 376 E N 0.533 120.734 120.200 0.001 0.000 2.259 376 E HA 0.118 4.467 4.350 -0.002 0.000 0.281 376 E C 0.355 176.957 176.600 0.003 0.000 1.027 376 E CA 0.088 56.488 56.400 0.001 0.000 0.838 376 E CB 1.601 31.302 29.700 0.001 0.000 1.066 376 E HN 0.131 nan 8.360 nan 0.000 0.401 377 T N 2.894 117.450 114.554 0.003 0.000 3.025 377 T HA -0.162 4.187 4.350 -0.002 0.000 0.270 377 T C 1.321 176.024 174.700 0.005 0.000 1.126 377 T CA 1.133 63.237 62.100 0.006 0.000 1.105 377 T CB -0.045 68.826 68.868 0.005 0.000 0.884 377 T HN 0.364 nan 8.240 nan 0.000 0.522 378 K N 0.963 121.365 120.400 0.003 0.000 2.426 378 K HA 0.185 4.503 4.320 -0.002 0.000 0.193 378 K C 1.136 177.733 176.600 -0.006 0.000 1.028 378 K CA 0.600 56.888 56.287 0.002 0.000 1.047 378 K CB -0.031 32.473 32.500 0.007 0.000 0.821 378 K HN 0.125 nan 8.250 nan 0.000 0.513 379 D N 0.843 121.240 120.400 -0.005 0.000 2.144 379 D HA -0.117 4.522 4.640 -0.002 0.000 0.200 379 D C 1.225 177.512 176.300 -0.020 0.000 0.978 379 D CA 1.133 55.126 54.000 -0.011 0.000 0.833 379 D CB -0.191 40.606 40.800 -0.005 0.000 0.961 379 D HN 0.262 nan 8.370 nan 0.000 0.470 380 c N 0.394 118.987 118.600 -0.012 0.000 2.376 380 c HA -0.198 4.371 4.570 -0.002 0.000 0.275 380 c C 2.629 176.688 174.090 -0.052 0.000 1.200 380 c CA 0.512 56.830 56.329 -0.019 0.000 1.756 380 c CB -1.077 41.437 42.510 0.006 0.000 2.050 380 c HN 0.391 nan 8.230 nan 0.000 0.460 381 I N 0.353 120.894 120.570 -0.049 0.000 2.264 381 I HA -0.211 3.958 4.170 -0.002 0.000 0.248 381 I C 2.069 178.134 176.117 -0.087 0.000 1.111 381 I CA 1.692 62.950 61.300 -0.069 0.000 1.382 381 I CB -0.426 37.544 38.000 -0.050 0.000 1.060 381 I HN 0.266 nan 8.210 nan 0.000 0.418 382 I N 0.143 120.670 120.570 -0.071 0.000 2.400 382 I HA -0.142 4.027 4.170 -0.002 0.000 0.248 382 I C 2.398 178.447 176.117 -0.113 0.000 1.109 382 I CA 1.158 62.408 61.300 -0.083 0.000 1.425 382 I CB -0.534 37.434 38.000 -0.054 0.000 1.094 382 I HN -0.014 nan 8.210 nan 0.000 0.425 383 K N 0.862 121.204 120.400 -0.096 0.000 2.009 383 K HA -0.099 4.220 4.320 -0.002 0.000 0.210 383 K C 2.162 178.667 176.600 -0.159 0.000 1.049 383 K CA 1.738 57.960 56.287 -0.109 0.000 0.929 383 K CB -0.715 31.742 32.500 -0.072 0.000 0.714 383 K HN 0.329 nan 8.250 nan 0.000 0.440 384 I N 1.735 122.207 120.570 -0.164 0.000 2.127 384 I HA -0.306 3.863 4.170 -0.002 0.000 0.241 384 I C 2.648 178.595 176.117 -0.284 0.000 1.075 384 I CA 1.575 62.750 61.300 -0.208 0.000 1.334 384 I CB -0.553 37.328 38.000 -0.197 0.000 1.040 384 I HN 0.182 nan 8.210 nan 0.000 0.405 385 M N 0.202 119.645 119.600 -0.263 0.000 2.446 385 M HA -0.132 4.347 4.480 -0.002 0.000 0.263 385 M C 1.701 177.729 176.300 -0.453 0.000 1.066 385 M CA 1.759 56.863 55.300 -0.327 0.000 1.087 385 M CB -0.425 32.044 32.600 -0.217 0.000 1.406 385 M HN 0.019 nan 8.290 nan 0.000 0.459 386 K N 0.500 120.682 120.400 -0.364 0.000 2.444 386 K HA 0.201 4.520 4.320 -0.002 0.000 0.193 386 K C 1.228 177.585 176.600 -0.406 0.000 1.024 386 K CA 0.570 56.640 56.287 -0.362 0.000 1.077 386 K CB 0.213 32.579 32.500 -0.224 0.000 0.833 386 K HN 0.741 nan 8.250 nan 0.000 0.517 387 G N 1.612 110.127 108.800 -0.475 0.000 2.253 387 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.251 387 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.251 387 G C 0.801 175.601 174.900 -0.167 0.000 0.998 387 G CA 0.631 45.521 45.100 -0.351 0.000 0.621 387 G HN 0.452 nan 8.290 nan 0.000 0.524 388 E N 0.596 120.709 120.200 -0.145 0.000 2.051 388 E HA 0.241 4.590 4.350 -0.002 0.000 0.192 388 E C 1.737 178.285 176.600 -0.086 0.000 0.991 388 E CA 1.023 57.372 56.400 -0.085 0.000 0.799 388 E CB -0.003 29.656 29.700 -0.069 0.000 0.748 388 E HN 0.870 nan 8.360 nan 0.000 0.449 389 A N 0.720 123.471 122.820 -0.115 0.000 2.281 389 A HA 0.276 4.595 4.320 -0.002 0.000 0.329 389 A C -0.281 177.204 177.584 -0.165 0.000 1.122 389 A CA -0.441 51.527 52.037 -0.116 0.000 0.850 389 A CB 1.107 20.044 19.000 -0.105 0.000 1.207 389 A HN -0.080 nan 8.150 nan 0.000 0.495 390 D N -0.809 119.467 120.400 -0.205 0.000 2.856 390 D HA 0.454 5.093 4.640 -0.002 0.000 0.283 390 D C 0.763 176.841 176.300 -0.370 0.000 1.051 390 D CA 1.344 55.192 54.000 -0.252 0.000 0.965 390 D CB 0.401 41.071 40.800 -0.215 0.000 1.201 390 D HN 0.776 nan 8.370 nan 0.000 0.474 391 A N -0.356 122.088 122.820 -0.626 0.000 2.486 391 A HA 0.838 5.157 4.320 -0.002 0.000 0.277 391 A C -1.535 175.593 177.584 -0.760 0.000 1.282 391 A CA -0.593 50.962 52.037 -0.804 0.000 0.784 391 A CB 1.764 20.023 19.000 -1.236 0.000 1.350 391 A HN 0.138 nan 8.150 nan 0.000 0.454 392 V N -1.774 117.907 119.914 -0.388 0.000 3.088 392 V HA 0.601 4.720 4.120 -0.002 0.000 0.272 392 V C -1.513 174.758 176.094 0.294 0.000 1.611 392 V CA 0.190 62.625 62.300 0.224 0.000 0.990 392 V CB 1.797 33.660 31.823 0.067 0.000 1.234 392 V HN 2.177 nan 8.190 nan 0.000 0.453 393 A N 6.385 129.368 122.820 0.272 0.000 2.328 393 A HA 0.853 5.172 4.320 -0.002 0.000 0.318 393 A C -0.928 176.679 177.584 0.039 0.000 1.347 393 A CA -0.350 51.741 52.037 0.090 0.000 0.842 393 A CB 0.504 19.305 19.000 -0.332 0.000 1.148 393 A HN 1.579 nan 8.150 nan 0.000 0.499 394 L N 0.285 121.521 121.223 0.022 0.000 2.256 394 L HA 0.787 5.126 4.340 -0.002 0.000 0.261 394 L C 0.166 176.858 176.870 -0.297 0.000 1.022 394 L CA -0.970 53.812 54.840 -0.096 0.000 0.828 394 L CB 0.399 42.436 42.059 -0.037 0.000 1.374 394 L HN 0.553 nan 8.230 nan 0.000 0.436 395 D N -0.091 120.107 120.400 -0.337 0.000 2.384 395 D HA 0.115 4.754 4.640 -0.002 0.000 0.244 395 D C 1.056 177.351 176.300 -0.007 0.000 1.251 395 D CA 0.284 54.098 54.000 -0.310 0.000 0.961 395 D CB 1.133 41.865 40.800 -0.113 0.000 1.116 395 D HN 0.748 nan 8.370 nan 0.000 0.484 396 G N -0.064 108.805 108.800 0.115 0.000 2.586 396 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.218 396 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.218 396 G C 1.488 176.558 174.900 0.283 0.000 1.216 396 G CA 1.508 46.739 45.100 0.218 0.000 0.786 396 G HN 0.663 nan 8.290 nan 0.000 0.583 397 G N 0.721 109.676 108.800 0.259 0.000 2.446 397 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.217 397 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.217 397 G C 1.858 176.892 174.900 0.223 0.000 1.168 397 G CA 0.885 46.127 45.100 0.237 0.000 0.771 397 G HN 0.420 nan 8.290 nan 0.000 0.551 398 L N 0.350 121.658 121.223 0.143 0.000 2.187 398 L HA -0.114 4.225 4.340 -0.002 0.000 0.213 398 L C 2.932 179.861 176.870 0.098 0.000 1.100 398 L CA 0.361 55.260 54.840 0.099 0.000 0.765 398 L CB -0.238 41.846 42.059 0.042 0.000 0.904 398 L HN 0.115 nan 8.230 nan 0.000 0.437 399 V N -1.381 118.614 119.914 0.135 0.000 2.427 399 V HA -0.315 3.804 4.120 -0.002 0.000 0.248 399 V C 2.090 178.265 176.094 0.134 0.000 1.051 399 V CA 1.676 64.039 62.300 0.104 0.000 1.048 399 V CB -0.693 31.241 31.823 0.185 0.000 0.666 399 V HN 0.430 nan 8.190 nan 0.000 0.456 400 Y N 1.696 122.103 120.300 0.179 0.000 2.060 400 Y HA -0.290 4.259 4.550 -0.002 0.000 0.276 400 Y C 2.765 178.709 175.900 0.074 0.000 1.127 400 Y CA 2.507 60.767 58.100 0.266 0.000 1.104 400 Y CB -0.872 37.749 38.460 0.269 0.000 0.983 400 Y HN 0.173 nan 8.280 nan 0.000 0.483 401 T N 1.262 116.011 114.554 0.325 0.000 2.653 401 T HA -0.338 4.011 4.350 -0.002 0.000 0.268 401 T C 2.017 176.656 174.700 -0.102 0.000 1.035 401 T CA 1.889 64.083 62.100 0.155 0.000 1.154 401 T CB -1.040 67.928 68.868 0.167 0.000 0.862 401 T HN 0.573 nan 8.240 nan 0.000 0.441 402 A N 1.471 124.214 122.820 -0.128 0.000 1.849 402 A HA 0.002 4.321 4.320 -0.002 0.000 0.217 402 A C 2.701 180.034 177.584 -0.418 0.000 1.202 402 A CA 2.178 54.088 52.037 -0.213 0.000 0.629 402 A CB -1.566 17.330 19.000 -0.174 0.000 0.834 402 A HN 0.537 nan 8.150 nan 0.000 0.447 403 G N -0.890 107.457 108.800 -0.755 0.000 2.507 403 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.221 403 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.221 403 G C 1.417 175.601 174.900 -1.193 0.000 1.119 403 G CA 1.437 45.616 45.100 -1.536 0.000 0.751 403 G HN 0.421 nan 8.290 nan 0.000 0.574 404 V N 0.210 119.678 119.914 -0.744 0.000 2.548 404 V HA -0.147 3.972 4.120 -0.002 0.000 0.249 404 V C 2.802 178.789 176.094 -0.178 0.000 1.055 404 V CA 1.509 63.640 62.300 -0.282 0.000 1.065 404 V CB -0.453 31.278 31.823 -0.154 0.000 0.681 404 V HN 0.487 nan 8.190 nan 0.000 0.462 405 c N 0.528 119.005 118.600 -0.205 0.000 2.481 405 c HA 0.406 4.975 4.570 -0.002 0.000 0.275 405 c C 2.093 176.097 174.090 -0.144 0.000 1.419 405 c CA 0.593 56.840 56.329 -0.136 0.000 1.773 405 c CB -0.863 41.574 42.510 -0.123 0.000 1.862 405 c HN 0.850 nan 8.230 nan 0.000 0.530 406 G N -0.652 108.030 108.800 -0.196 0.000 2.192 406 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.193 406 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.193 406 G C -0.266 174.537 174.900 -0.162 0.000 0.999 406 G CA -0.402 44.610 45.100 -0.147 0.000 0.659 406 G HN 0.337 nan 8.290 nan 0.000 0.503 407 L N 1.018 122.113 121.223 -0.213 0.000 2.379 407 L HA 0.844 5.183 4.340 -0.002 0.000 0.269 407 L C 0.749 177.482 176.870 -0.229 0.000 1.084 407 L CA -0.734 53.989 54.840 -0.194 0.000 0.802 407 L CB 1.798 43.747 42.059 -0.183 0.000 1.175 407 L HN 0.649 nan 8.230 nan 0.000 0.448 408 V N -0.947 118.862 119.914 -0.175 0.000 3.188 408 V HA 0.731 4.850 4.120 -0.002 0.000 0.305 408 V C -2.801 173.181 176.094 -0.186 0.000 1.232 408 V CA -2.133 60.067 62.300 -0.167 0.000 1.043 408 V CB 1.964 33.735 31.823 -0.086 0.000 1.068 408 V HN 0.591 nan 8.190 nan 0.000 0.439 409 P HA 0.219 nan 4.420 nan 0.000 0.271 409 P C -0.004 177.202 177.300 -0.156 0.000 1.216 409 P CA 0.292 63.184 63.100 -0.347 0.000 0.771 409 P CB 2.180 33.329 31.700 -0.918 0.000 0.864 410 V N 3.061 122.940 119.914 -0.058 0.000 3.431 410 V HA 0.303 4.422 4.120 -0.002 0.000 0.255 410 V C 0.388 176.540 176.094 0.097 0.000 1.403 410 V CA 0.597 62.904 62.300 0.011 0.000 1.101 410 V CB 0.198 32.018 31.823 -0.004 0.000 0.891 410 V HN 0.435 nan 8.190 nan 0.000 0.446 411 M N 1.112 120.810 119.600 0.163 0.000 2.210 411 M HA 0.559 5.038 4.480 -0.002 0.000 0.235 411 M C -0.662 175.852 176.300 0.356 0.000 0.974 411 M CA 0.006 55.475 55.300 0.282 0.000 1.043 411 M CB 1.724 34.497 32.600 0.287 0.000 2.331 411 M HN 0.204 nan 8.290 nan 0.000 0.452 412 A N 2.466 125.535 122.820 0.415 0.000 2.286 412 A HA 0.642 4.961 4.320 -0.002 0.000 0.286 412 A C 0.055 177.817 177.584 0.298 0.000 1.097 412 A CA -0.392 51.890 52.037 0.408 0.000 0.821 412 A CB 0.687 19.985 19.000 0.497 0.000 1.076 412 A HN 0.772 nan 8.150 nan 0.000 0.490 413 E N -0.508 119.860 120.200 0.281 0.000 2.397 413 E HA 0.381 4.730 4.350 -0.002 0.000 0.254 413 E C -0.071 176.503 176.600 -0.044 0.000 1.231 413 E CA -0.074 56.443 56.400 0.194 0.000 0.954 413 E CB 0.468 30.413 29.700 0.408 0.000 1.024 413 E HN 0.524 nan 8.360 nan 0.000 0.481 414 R N 0.729 121.212 120.500 -0.029 0.000 2.515 414 R HA 0.160 4.499 4.340 -0.002 0.000 0.291 414 R C -1.218 175.176 176.300 0.156 0.000 1.046 414 R CA -0.298 55.740 56.100 -0.103 0.000 0.914 414 R CB 0.499 30.620 30.300 -0.298 0.000 1.191 414 R HN 0.466 nan 8.270 nan 0.000 0.435 415 Y N 2.382 122.578 120.300 -0.173 0.000 2.571 415 Y HA 0.258 4.807 4.550 -0.002 0.000 0.275 415 Y C 0.191 176.016 175.900 -0.125 0.000 1.179 415 Y CA -0.659 57.343 58.100 -0.164 0.000 1.242 415 Y CB 0.364 38.741 38.460 -0.137 0.000 1.126 415 Y HN 0.587 nan 8.280 nan 0.000 0.524 416 D N -0.992 119.425 120.400 0.028 0.000 2.856 416 D HA 0.076 4.715 4.640 -0.002 0.000 0.283 416 D C 0.095 176.379 176.300 -0.026 0.000 1.051 416 D CA 0.754 54.755 54.000 0.002 0.000 0.965 416 D CB 1.234 42.038 40.800 0.007 0.000 1.201 416 D HN 0.121 nan 8.370 nan 0.000 0.474 417 D N -0.429 119.946 120.400 -0.041 0.000 3.053 417 D HA -0.087 4.552 4.640 -0.002 0.000 0.267 417 D C 0.065 176.342 176.300 -0.037 0.000 0.998 417 D CA -0.188 53.786 54.000 -0.043 0.000 0.770 417 D CB 0.848 41.632 40.800 -0.026 0.000 2.505 417 D HN -0.314 nan 8.370 nan 0.000 0.477 418 E N 0.303 120.485 120.200 -0.030 0.000 2.273 418 E HA -0.133 4.216 4.350 -0.002 0.000 0.198 418 E C 1.400 178.008 176.600 0.012 0.000 1.002 418 E CA 1.304 57.699 56.400 -0.007 0.000 0.828 418 E CB -0.147 29.560 29.700 0.012 0.000 0.747 418 E HN 0.442 nan 8.360 nan 0.000 0.491 419 S N 0.192 115.896 115.700 0.007 0.000 2.889 419 S HA -0.095 4.374 4.470 -0.002 0.000 0.235 419 S C 0.757 175.371 174.600 0.024 0.000 0.978 419 S CA 0.398 58.608 58.200 0.016 0.000 1.010 419 S CB -0.037 63.168 63.200 0.009 0.000 0.799 419 S HN 0.068 nan 8.310 nan 0.000 0.534 420 Q N -0.897 118.921 119.800 0.029 0.000 3.796 420 Q HA 0.345 4.684 4.340 -0.002 0.000 0.203 420 Q C -0.470 175.571 176.000 0.068 0.000 0.746 420 Q CA -0.156 55.675 55.803 0.048 0.000 0.887 420 Q CB 0.315 29.072 28.738 0.031 0.000 1.565 420 Q HN 0.375 nan 8.270 nan 0.000 0.394 421 c N -0.573 118.095 118.600 0.113 0.000 3.066 421 c HA 0.454 5.023 4.570 -0.002 0.000 0.277 421 c C 0.131 174.437 174.090 0.360 0.000 2.279 421 c CA 0.601 57.051 56.329 0.203 0.000 1.720 421 c CB 0.369 42.933 42.510 0.090 0.000 1.478 421 c HN 0.510 nan 8.230 nan 0.000 0.723 422 S N 3.931 119.760 115.700 0.215 0.000 3.829 422 S HA 0.391 4.859 4.470 -0.002 0.000 0.250 422 S C -0.393 174.274 174.600 0.111 0.000 1.263 422 S CA 0.266 58.565 58.200 0.165 0.000 0.955 422 S CB -0.784 62.485 63.200 0.115 0.000 1.611 422 S HN 0.706 nan 8.310 nan 0.000 0.483 423 K N -0.111 120.353 120.400 0.107 0.000 2.711 423 K HA 0.239 4.558 4.320 -0.002 0.000 0.294 423 K C -0.985 175.629 176.600 0.023 0.000 1.037 423 K CA -0.707 55.614 56.287 0.058 0.000 0.858 423 K CB 0.210 32.750 32.500 0.067 0.000 1.521 423 K HN 0.036 nan 8.250 nan 0.000 0.386 424 T N 0.676 115.231 114.554 0.001 0.000 3.200 424 T HA 0.148 4.497 4.350 -0.002 0.000 0.284 424 T C 0.112 174.809 174.700 -0.005 0.000 1.009 424 T CA -0.077 62.007 62.100 -0.028 0.000 0.907 424 T CB 0.041 68.880 68.868 -0.048 0.000 1.120 424 T HN 0.450 nan 8.240 nan 0.000 0.534 425 D N 2.553 122.964 120.400 0.018 0.000 2.077 425 D HA -0.074 4.565 4.640 -0.002 0.000 0.196 425 D C 1.032 177.344 176.300 0.020 0.000 0.986 425 D CA 1.010 55.021 54.000 0.019 0.000 0.829 425 D CB 0.224 41.039 40.800 0.026 0.000 0.983 425 D HN 0.493 nan 8.370 nan 0.000 0.453 426 E N 0.183 120.405 120.200 0.038 0.000 2.914 426 E HA 0.173 4.522 4.350 -0.002 0.000 0.246 426 E C 0.500 177.138 176.600 0.063 0.000 1.146 426 E CA -0.398 56.022 56.400 0.034 0.000 0.803 426 E CB 1.132 30.850 29.700 0.030 0.000 1.409 426 E HN -0.148 nan 8.360 nan 0.000 0.392 427 R N 3.024 123.557 120.500 0.054 0.000 2.221 427 R HA 0.003 4.342 4.340 -0.002 0.000 0.215 427 R C -1.408 174.962 176.300 0.116 0.000 1.092 427 R CA 1.571 57.732 56.100 0.103 0.000 0.858 427 R CB -1.234 29.085 30.300 0.031 0.000 0.791 427 R HN 0.351 nan 8.270 nan 0.000 0.442 428 P HA 0.152 nan 4.420 nan 0.000 0.271 428 P C -1.633 175.627 177.300 -0.066 0.000 1.238 428 P CA 0.272 63.345 63.100 -0.046 0.000 0.794 428 P CB 0.828 32.449 31.700 -0.133 0.000 0.959 429 A N 0.421 123.166 122.820 -0.126 0.000 2.343 429 A HA 0.420 4.739 4.320 -0.002 0.000 0.316 429 A C 1.059 178.539 177.584 -0.174 0.000 1.104 429 A CA -0.102 51.866 52.037 -0.116 0.000 0.768 429 A CB 0.652 19.589 19.000 -0.105 0.000 1.213 429 A HN 0.529 nan 8.150 nan 0.000 0.456 430 S N 1.592 117.207 115.700 -0.143 0.000 2.547 430 S HA -0.192 4.276 4.470 -0.002 0.000 0.255 430 S C 0.552 174.955 174.600 -0.328 0.000 0.977 430 S CA 1.222 59.277 58.200 -0.242 0.000 0.960 430 S CB -1.238 61.936 63.200 -0.044 0.000 0.746 430 S HN 1.371 nan 8.310 nan 0.000 0.532 431 Y N 1.690 121.823 120.300 -0.278 0.000 2.754 431 Y HA 0.499 5.048 4.550 -0.002 0.000 0.349 431 Y C -0.516 175.278 175.900 -0.176 0.000 1.179 431 Y CA -1.843 56.189 58.100 -0.113 0.000 1.538 431 Y CB -0.882 37.599 38.460 0.036 0.000 1.200 431 Y HN 0.071 nan 8.280 nan 0.000 0.522 432 F N 3.984 124.045 119.950 0.185 0.000 2.378 432 F HA 0.696 5.222 4.527 -0.002 0.000 0.325 432 F C 0.389 176.308 175.800 0.198 0.000 1.097 432 F CA -0.615 57.455 58.000 0.116 0.000 1.079 432 F CB 1.305 40.363 39.000 0.097 0.000 1.240 432 F HN 0.677 nan 8.300 nan 0.000 0.519 433 A N 1.827 124.853 122.820 0.343 0.000 2.271 433 A HA 0.723 5.042 4.320 -0.002 0.000 0.317 433 A C -0.931 176.774 177.584 0.201 0.000 1.245 433 A CA -0.575 51.608 52.037 0.243 0.000 0.857 433 A CB 0.432 19.529 19.000 0.162 0.000 1.175 433 A HN 0.711 nan 8.150 nan 0.000 0.512 434 V N -0.495 119.531 119.914 0.187 0.000 2.914 434 V HA 0.903 5.022 4.120 -0.002 0.000 0.314 434 V C 0.201 176.422 176.094 0.211 0.000 1.084 434 V CA -0.581 61.811 62.300 0.152 0.000 0.963 434 V CB 1.603 33.493 31.823 0.112 0.000 1.025 434 V HN 1.434 nan 8.190 nan 0.000 0.432 435 A N 2.943 125.894 122.820 0.219 0.000 2.774 435 A HA 0.637 4.956 4.320 -0.002 0.000 0.326 435 A C 0.005 177.675 177.584 0.144 0.000 1.478 435 A CA -0.438 51.788 52.037 0.316 0.000 1.099 435 A CB -0.416 18.863 19.000 0.464 0.000 1.148 435 A HN 1.207 nan 8.150 nan 0.000 0.519 436 V N 2.471 122.415 119.914 0.050 0.000 2.409 436 V HA 0.307 4.426 4.120 -0.002 0.000 0.270 436 V C 0.944 177.041 176.094 0.005 0.000 1.019 436 V CA 0.610 62.902 62.300 -0.012 0.000 1.066 436 V CB -0.379 31.366 31.823 -0.131 0.000 1.021 436 V HN 0.884 nan 8.190 nan 0.000 0.476 437 A N 6.826 129.695 122.820 0.081 0.000 2.311 437 A HA 0.775 5.094 4.320 -0.002 0.000 0.334 437 A C 0.277 177.969 177.584 0.179 0.000 1.139 437 A CA -0.895 51.206 52.037 0.105 0.000 0.830 437 A CB 0.960 20.027 19.000 0.111 0.000 1.234 437 A HN 0.768 nan 8.150 nan 0.000 0.483 438 R N 0.221 120.818 120.500 0.162 0.000 2.546 438 R HA 0.231 4.570 4.340 -0.002 0.000 0.266 438 R C 1.012 177.366 176.300 0.090 0.000 1.086 438 R CA -0.482 55.724 56.100 0.177 0.000 1.160 438 R CB 0.717 31.091 30.300 0.124 0.000 1.138 438 R HN 0.901 nan 8.270 nan 0.000 0.567 439 K N 0.968 121.379 120.400 0.018 0.000 1.973 439 K HA -0.182 4.137 4.320 -0.002 0.000 0.212 439 K C 0.794 177.400 176.600 0.009 0.000 1.047 439 K CA 2.405 58.690 56.287 -0.004 0.000 0.937 439 K CB -0.140 32.323 32.500 -0.062 0.000 0.721 439 K HN 0.579 nan 8.250 nan 0.000 0.440 440 D N 0.306 120.706 120.400 0.000 0.000 2.349 440 D HA 0.005 4.644 4.640 -0.002 0.000 0.224 440 D C 0.681 176.994 176.300 0.022 0.000 1.029 440 D CA 0.003 54.008 54.000 0.008 0.000 0.879 440 D CB -0.042 40.757 40.800 -0.002 0.000 0.906 440 D HN 0.006 nan 8.370 nan 0.000 0.528 441 S N 0.341 116.061 115.700 0.033 0.000 2.555 441 S HA -0.125 4.344 4.470 -0.002 0.000 0.264 441 S C 1.187 175.813 174.600 0.043 0.000 1.378 441 S CA 0.043 58.270 58.200 0.044 0.000 0.996 441 S CB 0.418 63.655 63.200 0.061 0.000 0.869 441 S HN 0.391 nan 8.310 nan 0.000 0.546 442 N N 0.650 119.377 118.700 0.045 0.000 2.499 442 N HA -0.052 4.686 4.740 -0.002 0.000 0.182 442 N C 0.745 176.288 175.510 0.055 0.000 1.034 442 N CA 1.050 54.126 53.050 0.043 0.000 0.882 442 N CB -0.763 37.746 38.487 0.036 0.000 1.125 442 N HN 0.569 nan 8.380 nan 0.000 0.436 443 V N 1.745 121.697 119.914 0.064 0.000 3.393 443 V HA 0.117 4.236 4.120 -0.002 0.000 0.296 443 V C -0.134 176.023 176.094 0.104 0.000 1.204 443 V CA -0.161 62.188 62.300 0.083 0.000 1.323 443 V CB -0.222 31.655 31.823 0.090 0.000 1.017 443 V HN 0.774 nan 8.190 nan 0.000 0.511 444 N N 0.875 119.654 118.700 0.132 0.000 4.046 444 N HA 0.008 4.746 4.740 -0.002 0.000 0.217 444 N C -0.280 175.368 175.510 0.231 0.000 1.317 444 N CA -0.379 52.783 53.050 0.187 0.000 0.871 444 N CB 0.130 38.705 38.487 0.146 0.000 1.461 444 N HN 0.809 nan 8.380 nan 0.000 0.489 445 W N 0.923 122.273 121.300 0.083 0.000 2.424 445 W HA 0.014 4.673 4.660 -0.002 0.000 0.264 445 W C 0.250 176.814 176.519 0.075 0.000 1.229 445 W CA 1.265 58.664 57.345 0.090 0.000 1.208 445 W CB 0.076 29.578 29.460 0.069 0.000 1.127 445 W HN 0.611 nan 8.180 nan 0.000 0.588 446 N N 0.225 119.031 118.700 0.177 0.000 2.356 446 N HA -0.082 4.657 4.740 -0.002 0.000 0.178 446 N C 0.142 175.666 175.510 0.023 0.000 1.075 446 N CA 0.754 53.857 53.050 0.090 0.000 0.889 446 N CB -0.093 38.455 38.487 0.102 0.000 0.999 446 N HN 0.279 nan 8.380 nan 0.000 0.464 447 N N 0.397 119.110 118.700 0.021 0.000 2.517 447 N HA 0.066 4.804 4.740 -0.002 0.000 0.285 447 N C 1.010 176.511 175.510 -0.014 0.000 1.528 447 N CA -0.291 52.754 53.050 -0.009 0.000 0.892 447 N CB -0.389 38.104 38.487 0.009 0.000 1.356 447 N HN 0.097 nan 8.380 nan 0.000 0.495 448 L N -3.881 117.320 121.223 -0.037 0.000 2.395 448 L HA 0.336 4.675 4.340 -0.002 0.000 0.218 448 L C 0.612 177.448 176.870 -0.056 0.000 1.130 448 L CA 0.438 55.271 54.840 -0.012 0.000 0.826 448 L CB -0.135 41.843 42.059 -0.135 0.000 0.941 448 L HN -0.028 nan 8.230 nan 0.000 0.451 449 K N 1.912 122.169 120.400 -0.238 0.000 2.270 449 K HA 0.259 4.578 4.320 -0.002 0.000 0.276 449 K C 0.940 177.340 176.600 -0.333 0.000 1.023 449 K CA 0.822 56.737 56.287 -0.619 0.000 0.955 449 K CB 0.921 32.987 32.500 -0.723 0.000 0.975 449 K HN 0.384 nan 8.250 nan 0.000 0.471 450 G N 2.528 111.133 108.800 -0.325 0.000 2.160 450 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.251 450 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.251 450 G C -0.169 174.745 174.900 0.024 0.000 1.008 450 G CA 0.496 45.527 45.100 -0.115 0.000 0.724 450 G HN 0.464 nan 8.290 nan 0.000 0.514 451 K N 0.154 120.641 120.400 0.145 0.000 2.156 451 K HA 0.612 4.931 4.320 -0.002 0.000 0.250 451 K C 0.478 177.277 176.600 0.331 0.000 0.955 451 K CA -0.644 55.786 56.287 0.238 0.000 0.855 451 K CB 0.892 33.565 32.500 0.288 0.000 1.101 451 K HN 0.202 nan 8.250 nan 0.000 0.434 452 K N 1.237 121.733 120.400 0.161 0.000 2.349 452 K HA 0.205 4.524 4.320 -0.002 0.000 0.288 452 K C -0.318 176.253 176.600 -0.048 0.000 1.058 452 K CA -0.258 56.079 56.287 0.084 0.000 0.953 452 K CB 0.660 33.189 32.500 0.050 0.000 0.997 452 K HN 0.714 nan 8.250 nan 0.000 0.477 453 S N 1.029 116.583 115.700 -0.244 0.000 2.638 453 S HA 0.507 4.976 4.470 -0.002 0.000 0.298 453 S C -0.418 174.023 174.600 -0.266 0.000 1.111 453 S CA -0.972 56.887 58.200 -0.568 0.000 1.027 453 S CB 1.226 63.472 63.200 -1.590 0.000 1.064 453 S HN 0.584 nan 8.310 nan 0.000 0.525 454 c N 2.379 120.803 118.600 -0.294 0.000 2.386 454 c HA 0.596 5.165 4.570 -0.002 0.000 0.318 454 c C -0.502 173.567 174.090 -0.035 0.000 1.128 454 c CA -0.602 55.662 56.329 -0.109 0.000 1.438 454 c CB -1.336 41.069 42.510 -0.176 0.000 1.987 454 c HN 0.919 nan 8.230 nan 0.000 0.426 455 H N 0.256 119.342 119.070 0.025 0.000 2.502 455 H HA 0.437 4.992 4.556 -0.002 0.000 0.338 455 H C 1.295 176.697 175.328 0.123 0.000 1.155 455 H CA -0.183 55.982 56.048 0.195 0.000 1.237 455 H CB 1.176 31.174 29.762 0.394 0.000 1.534 455 H HN 0.420 nan 8.280 nan 0.000 0.523 456 T N 0.713 115.381 114.554 0.191 0.000 2.590 456 T HA 0.198 4.547 4.350 -0.002 0.000 0.257 456 T C 0.627 175.326 174.700 -0.003 0.000 1.080 456 T CA 1.507 63.580 62.100 -0.045 0.000 1.180 456 T CB -0.051 68.632 68.868 -0.308 0.000 0.865 456 T HN 0.694 nan 8.240 nan 0.000 0.403 457 A N -0.111 122.728 122.820 0.032 0.000 2.532 457 A HA 0.664 4.983 4.320 -0.002 0.000 0.290 457 A C -0.318 177.223 177.584 -0.071 0.000 1.143 457 A CA -0.575 51.460 52.037 -0.004 0.000 0.728 457 A CB 1.414 20.363 19.000 -0.084 0.000 1.317 457 A HN 0.197 nan 8.150 nan 0.000 0.414 458 V N 1.430 121.070 119.914 -0.456 0.000 2.085 458 V HA 0.478 4.597 4.120 -0.002 0.000 0.282 458 V C 0.929 176.255 176.094 -1.281 0.000 1.787 458 V CA 1.915 63.319 62.300 -1.493 0.000 1.715 458 V CB -0.946 30.243 31.823 -1.056 0.000 1.501 458 V HN 1.785 nan 8.190 nan 0.000 0.506 459 G N 3.697 112.041 108.800 -0.761 0.000 4.111 459 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.216 459 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.216 459 G C 0.300 175.212 174.900 0.020 0.000 0.822 459 G CA -0.656 44.242 45.100 -0.336 0.000 0.845 459 G HN 0.500 nan 8.290 nan 0.000 0.533 460 R N 1.581 122.126 120.500 0.075 0.000 2.570 460 R HA 0.407 4.746 4.340 -0.002 0.000 0.277 460 R C 1.557 178.001 176.300 0.240 0.000 1.039 460 R CA 0.574 56.754 56.100 0.134 0.000 1.065 460 R CB 0.600 30.921 30.300 0.036 0.000 0.964 460 R HN 0.129 nan 8.270 nan 0.000 0.428 461 T N 2.232 116.946 114.554 0.267 0.000 2.570 461 T HA -0.322 4.027 4.350 -0.002 0.000 0.266 461 T C 1.890 176.743 174.700 0.256 0.000 1.071 461 T CA 2.057 64.325 62.100 0.279 0.000 1.172 461 T CB -0.226 68.845 68.868 0.339 0.000 0.864 461 T HN 0.780 nan 8.240 nan 0.000 0.421 462 A N 1.328 124.355 122.820 0.345 0.000 1.873 462 A HA 0.216 4.535 4.320 -0.002 0.000 0.215 462 A C 2.593 180.338 177.584 0.268 0.000 1.186 462 A CA 1.643 53.872 52.037 0.321 0.000 0.616 462 A CB -1.275 18.011 19.000 0.478 0.000 0.823 462 A HN 0.551 nan 8.150 nan 0.000 0.442 463 G N -3.430 105.568 108.800 0.331 0.000 2.776 463 G HA2 0.046 4.004 3.960 -0.002 0.000 0.209 463 G HA3 0.046 4.004 3.960 -0.002 0.000 0.209 463 G C 0.845 175.955 174.900 0.349 0.000 1.145 463 G CA 1.000 46.266 45.100 0.277 0.000 0.791 463 G HN 0.671 nan 8.290 nan 0.000 0.530 464 W N -1.435 119.895 121.300 0.049 0.000 5.565 464 W HA -0.088 4.571 4.660 -0.002 0.000 0.159 464 W C 1.565 178.040 176.519 -0.074 0.000 2.343 464 W CA 0.659 58.047 57.345 0.072 0.000 1.917 464 W CB -0.379 29.154 29.460 0.122 0.000 0.660 464 W HN -0.054 nan 8.180 nan 0.000 1.118 465 V N 3.478 123.591 119.914 0.331 0.000 2.278 465 V HA -0.355 3.764 4.120 -0.002 0.000 0.251 465 V C 2.178 178.201 176.094 -0.119 0.000 1.062 465 V CA 2.337 64.722 62.300 0.142 0.000 1.038 465 V CB -1.085 30.821 31.823 0.140 0.000 0.646 465 V HN 0.126 nan 8.190 nan 0.000 0.447 466 I N -0.350 120.134 120.570 -0.143 0.000 2.233 466 I HA -0.033 4.136 4.170 -0.002 0.000 0.243 466 I C 0.212 176.140 176.117 -0.316 0.000 1.093 466 I CA 0.946 62.103 61.300 -0.238 0.000 1.380 466 I CB -2.966 34.929 38.000 -0.176 0.000 1.067 466 I HN 0.312 nan 8.210 nan 0.000 0.413 467 P HA -0.182 nan 4.420 nan 0.000 0.213 467 P C 2.051 179.030 177.300 -0.536 0.000 1.176 467 P CA 1.581 64.266 63.100 -0.692 0.000 0.919 467 P CB -0.118 30.742 31.700 -1.401 0.000 0.791 468 M N -0.966 118.208 119.600 -0.711 0.000 2.195 468 M HA -0.087 4.392 4.480 -0.002 0.000 0.260 468 M C 2.017 177.983 176.300 -0.556 0.000 1.066 468 M CA 1.896 56.629 55.300 -0.946 0.000 1.089 468 M CB -1.856 29.878 32.600 -1.443 0.000 1.377 468 M HN -0.034 nan 8.290 nan 0.000 0.411 469 G N -0.522 108.061 108.800 -0.362 0.000 2.434 469 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.214 469 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.214 469 G C 1.476 176.327 174.900 -0.082 0.000 1.202 469 G CA 0.822 45.803 45.100 -0.198 0.000 0.788 469 G HN 0.432 nan 8.290 nan 0.000 0.539 470 L N 0.639 121.814 121.223 -0.081 0.000 2.012 470 L HA -0.081 4.258 4.340 -0.002 0.000 0.210 470 L C 2.819 179.717 176.870 0.046 0.000 1.073 470 L CA 0.685 55.553 54.840 0.046 0.000 0.748 470 L CB -0.492 41.690 42.059 0.205 0.000 0.891 470 L HN 0.090 nan 8.230 nan 0.000 0.431 471 I N -0.297 120.229 120.570 -0.073 0.000 2.185 471 I HA -0.420 3.749 4.170 -0.002 0.000 0.246 471 I C 2.635 178.726 176.117 -0.043 0.000 1.088 471 I CA 1.987 63.166 61.300 -0.202 0.000 1.347 471 I CB -1.361 36.365 38.000 -0.456 0.000 1.041 471 I HN 0.550 nan 8.210 nan 0.000 0.415 472 H N 1.764 120.825 119.070 -0.014 0.000 2.319 472 H HA -0.203 4.352 4.556 -0.002 0.000 0.297 472 H C 1.206 176.565 175.328 0.052 0.000 1.097 472 H CA 1.986 58.099 56.048 0.109 0.000 1.285 472 H CB -0.120 29.712 29.762 0.115 0.000 1.368 472 H HN 0.256 nan 8.280 nan 0.000 0.495 473 N N 0.583 119.151 118.700 -0.220 0.000 2.601 473 N HA -0.035 4.704 4.740 -0.002 0.000 0.201 473 N C -0.126 175.297 175.510 -0.143 0.000 1.355 473 N CA 0.548 53.446 53.050 -0.253 0.000 0.880 473 N CB -0.034 38.416 38.487 -0.060 0.000 1.071 473 N HN 0.492 nan 8.380 nan 0.000 0.454 474 R N -2.352 118.073 120.500 -0.125 0.000 2.410 474 R HA 0.086 4.425 4.340 -0.002 0.000 0.288 474 R C 0.062 176.358 176.300 -0.006 0.000 1.023 474 R CA -0.025 56.047 56.100 -0.047 0.000 1.161 474 R CB -0.685 29.616 30.300 0.003 0.000 1.390 474 R HN -0.077 nan 8.270 nan 0.000 0.703 475 T N -1.497 113.039 114.554 -0.031 0.000 3.041 475 T HA 0.246 4.595 4.350 -0.002 0.000 0.276 475 T C 1.196 175.904 174.700 0.012 0.000 0.948 475 T CA 1.097 63.227 62.100 0.049 0.000 0.885 475 T CB 0.551 69.492 68.868 0.122 0.000 1.175 475 T HN 0.556 nan 8.240 nan 0.000 0.529 476 G N 1.256 110.037 108.800 -0.031 0.000 4.039 476 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.220 476 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.220 476 G C 0.317 175.206 174.900 -0.019 0.000 1.391 476 G CA 0.689 45.773 45.100 -0.026 0.000 0.920 476 G HN 0.815 nan 8.290 nan 0.000 0.599 477 T N -0.579 113.961 114.554 -0.024 0.000 2.821 477 T HA 0.405 4.754 4.350 -0.002 0.000 0.306 477 T C 0.424 175.026 174.700 -0.162 0.000 1.313 477 T CA 0.079 62.152 62.100 -0.045 0.000 1.012 477 T CB 1.259 70.091 68.868 -0.060 0.000 1.298 477 T HN 1.123 nan 8.240 nan 0.000 0.502 478 c N 1.824 120.228 118.600 -0.327 0.000 3.090 478 c HA 0.206 4.775 4.570 -0.002 0.000 0.493 478 c C 0.867 174.292 174.090 -1.108 0.000 1.258 478 c CA -1.002 54.678 56.329 -1.082 0.000 1.415 478 c CB -2.926 39.060 42.510 -0.872 0.000 1.640 478 c HN 0.641 nan 8.230 nan 0.000 0.619 479 N N 0.799 119.170 118.700 -0.548 0.000 3.124 479 N HA 0.273 5.012 4.740 -0.002 0.000 0.284 479 N C 0.528 175.989 175.510 -0.082 0.000 1.209 479 N CA -0.391 52.518 53.050 -0.235 0.000 1.149 479 N CB 0.004 38.440 38.487 -0.084 0.000 1.434 479 N HN 0.352 nan 8.380 nan 0.000 0.529 480 F N -0.209 119.781 119.950 0.068 0.000 2.259 480 F HA -0.033 4.493 4.527 -0.002 0.000 0.298 480 F C 1.566 177.430 175.800 0.106 0.000 1.088 480 F CA 0.349 58.371 58.000 0.038 0.000 1.358 480 F CB -0.273 38.721 39.000 -0.011 0.000 1.040 480 F HN 0.253 nan 8.300 nan 0.000 0.505 481 D N 0.409 120.967 120.400 0.264 0.000 3.057 481 D HA 0.122 4.761 4.640 -0.002 0.000 0.246 481 D C -0.215 176.176 176.300 0.151 0.000 1.238 481 D CA 0.431 54.559 54.000 0.213 0.000 0.949 481 D CB -0.585 40.325 40.800 0.182 0.000 1.086 481 D HN 0.345 nan 8.370 nan 0.000 0.487 482 E N 0.123 120.427 120.200 0.173 0.000 3.460 482 E HA -0.013 4.336 4.350 -0.002 0.000 0.136 482 E C -0.987 175.685 176.600 0.120 0.000 0.957 482 E CA -0.057 56.409 56.400 0.109 0.000 1.564 482 E CB -0.090 29.644 29.700 0.057 0.000 1.067 482 E HN 0.366 nan 8.360 nan 0.000 0.356 483 Y N -0.716 119.590 120.300 0.010 0.000 3.183 483 Y HA 0.380 4.929 4.550 -0.002 0.000 0.200 483 Y C -0.039 175.756 175.900 -0.174 0.000 0.912 483 Y CA -0.064 57.950 58.100 -0.143 0.000 1.642 483 Y CB 0.538 38.835 38.460 -0.271 0.000 1.447 483 Y HN -0.060 nan 8.280 nan 0.000 0.421 484 F N 1.772 121.890 119.950 0.280 0.000 2.450 484 F HA 0.114 4.640 4.527 -0.002 0.000 0.339 484 F C 1.997 177.836 175.800 0.065 0.000 1.146 484 F CA 0.719 58.813 58.000 0.158 0.000 1.267 484 F CB 0.820 39.932 39.000 0.188 0.000 1.178 484 F HN 0.206 nan 8.300 nan 0.000 0.585 485 S N 0.353 116.182 115.700 0.215 0.000 2.387 485 S HA -0.161 4.308 4.470 -0.002 0.000 0.230 485 S C 0.323 175.004 174.600 0.136 0.000 1.035 485 S CA 1.584 59.855 58.200 0.119 0.000 1.014 485 S CB -0.569 62.681 63.200 0.083 0.000 0.836 485 S HN 0.853 nan 8.310 nan 0.000 0.466 486 E N -1.834 118.473 120.200 0.178 0.000 1.778 486 E HA 0.553 4.902 4.350 -0.002 0.000 0.210 486 E C -0.126 176.541 176.600 0.112 0.000 1.786 486 E CA -0.904 55.579 56.400 0.138 0.000 1.085 486 E CB 0.370 30.122 29.700 0.088 0.000 1.513 486 E HN 0.777 nan 8.360 nan 0.000 0.627 487 G N -0.721 108.123 108.800 0.073 0.000 2.362 487 G HA2 0.322 4.280 3.960 -0.002 0.000 0.288 487 G HA3 0.322 4.280 3.960 -0.002 0.000 0.288 487 G C -1.727 173.221 174.900 0.079 0.000 1.305 487 G CA -0.286 44.842 45.100 0.045 0.000 0.910 487 G HN 0.882 nan 8.290 nan 0.000 0.518 488 c N 0.036 118.703 118.600 0.111 0.000 2.498 488 c HA 0.945 5.514 4.570 -0.002 0.000 0.316 488 c C 0.547 174.750 174.090 0.189 0.000 1.209 488 c CA 0.769 57.189 56.329 0.151 0.000 1.518 488 c CB 0.522 43.167 42.510 0.225 0.000 2.147 488 c HN 2.276 nan 8.230 nan 0.000 0.483 489 A N 5.944 128.875 122.820 0.186 0.000 3.448 489 A HA 0.505 4.824 4.320 -0.002 0.000 0.232 489 A C -2.647 175.004 177.584 0.112 0.000 1.018 489 A CA -0.628 51.549 52.037 0.234 0.000 0.996 489 A CB -0.153 19.097 19.000 0.416 0.000 1.283 489 A HN 0.661 nan 8.150 nan 0.000 0.586 490 P HA -0.031 nan 4.420 nan 0.000 0.224 490 P C 1.193 178.525 177.300 0.053 0.000 1.015 490 P CA 2.847 66.022 63.100 0.125 0.000 0.910 490 P CB -0.278 31.581 31.700 0.264 0.000 0.849 491 G N 1.184 109.983 108.800 -0.001 0.000 2.485 491 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.181 491 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.181 491 G C 0.379 175.227 174.900 -0.087 0.000 0.999 491 G CA -0.244 44.822 45.100 -0.057 0.000 0.721 491 G HN 0.494 nan 8.290 nan 0.000 0.486 492 S N 2.072 117.733 115.700 -0.065 0.000 2.614 492 S HA 0.565 5.034 4.470 -0.002 0.000 0.265 492 S C -1.842 172.764 174.600 0.011 0.000 1.303 492 S CA -0.706 57.481 58.200 -0.021 0.000 1.000 492 S CB 1.069 64.307 63.200 0.063 0.000 0.935 492 S HN 0.210 nan 8.310 nan 0.000 0.551 493 P HA -0.049 nan 4.420 nan 0.000 0.272 493 P C -1.909 175.405 177.300 0.023 0.000 1.210 493 P CA -0.567 62.549 63.100 0.026 0.000 0.789 493 P CB -0.218 31.506 31.700 0.040 0.000 0.849 494 P HA -0.129 nan 4.420 nan 0.000 0.208 494 P C 0.364 177.673 177.300 0.014 0.000 1.195 494 P CA 1.593 64.700 63.100 0.011 0.000 0.927 494 P CB -0.096 31.608 31.700 0.006 0.000 0.778 495 N N -0.897 117.812 118.700 0.015 0.000 2.714 495 N HA 0.170 4.909 4.740 -0.002 0.000 0.298 495 N C -0.250 175.276 175.510 0.027 0.000 1.298 495 N CA -0.258 52.801 53.050 0.017 0.000 1.007 495 N CB -0.100 38.394 38.487 0.011 0.000 1.318 495 N HN -0.009 nan 8.380 nan 0.000 0.516 496 S N -0.580 115.142 115.700 0.037 0.000 2.681 496 S HA 0.300 4.769 4.470 -0.002 0.000 0.270 496 S C 1.426 176.062 174.600 0.059 0.000 1.209 496 S CA -0.517 57.715 58.200 0.053 0.000 0.988 496 S CB 0.914 64.155 63.200 0.068 0.000 1.006 496 S HN 0.317 nan 8.310 nan 0.000 0.558 497 R N 0.623 121.169 120.500 0.075 0.000 2.200 497 R HA 0.173 4.512 4.340 -0.002 0.000 0.208 497 R C 1.735 178.096 176.300 0.101 0.000 1.033 497 R CA 0.392 56.541 56.100 0.082 0.000 1.000 497 R CB -0.511 29.843 30.300 0.090 0.000 0.906 497 R HN 0.592 nan 8.270 nan 0.000 0.462 498 L N -0.238 121.055 121.223 0.118 0.000 2.552 498 L HA -0.069 4.270 4.340 -0.002 0.000 0.227 498 L C 1.318 178.254 176.870 0.109 0.000 1.146 498 L CA 0.497 55.417 54.840 0.133 0.000 0.858 498 L CB 0.179 42.355 42.059 0.195 0.000 0.969 498 L HN 0.181 nan 8.230 nan 0.000 0.451 499 c N -1.861 116.788 118.600 0.083 0.000 3.070 499 c HA 0.069 4.638 4.570 -0.002 0.000 0.280 499 c C 2.363 176.478 174.090 0.041 0.000 1.264 499 c CA -0.634 55.733 56.329 0.063 0.000 1.690 499 c CB 0.053 42.590 42.510 0.045 0.000 2.049 499 c HN 0.450 nan 8.230 nan 0.000 0.636 500 Q N 1.395 121.222 119.800 0.045 0.000 2.173 500 Q HA -0.179 4.160 4.340 -0.002 0.000 0.208 500 Q C 1.872 177.881 176.000 0.015 0.000 0.989 500 Q CA 1.667 57.487 55.803 0.029 0.000 0.872 500 Q CB -0.277 28.485 28.738 0.040 0.000 0.909 500 Q HN 0.537 nan 8.270 nan 0.000 0.420 501 L N -0.321 120.924 121.223 0.038 0.000 2.217 501 L HA -0.063 4.276 4.340 -0.002 0.000 0.211 501 L C 0.830 177.666 176.870 -0.056 0.000 1.107 501 L CA 0.400 55.264 54.840 0.040 0.000 0.783 501 L CB -0.574 41.558 42.059 0.122 0.000 0.919 501 L HN 0.094 nan 8.230 nan 0.000 0.442 502 c N 1.727 120.298 118.600 -0.048 0.000 2.531 502 c HA -0.055 4.514 4.570 -0.002 0.000 0.401 502 c C 1.757 175.675 174.090 -0.287 0.000 1.473 502 c CA -0.565 55.671 56.329 -0.155 0.000 1.472 502 c CB -0.862 41.626 42.510 -0.036 0.000 2.429 502 c HN 0.423 nan 8.230 nan 0.000 0.620 503 Q N 2.547 121.997 119.800 -0.584 0.000 2.373 503 Q HA 0.121 4.459 4.340 -0.002 0.000 0.206 503 Q C 1.657 177.504 176.000 -0.256 0.000 0.942 503 Q CA 0.708 56.240 55.803 -0.453 0.000 0.953 503 Q CB -0.496 27.854 28.738 -0.647 0.000 1.022 503 Q HN 1.119 nan 8.270 nan 0.000 0.502 504 G N 2.147 110.834 108.800 -0.188 0.000 2.596 504 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.421 504 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.421 504 G C 0.128 174.990 174.900 -0.063 0.000 1.364 504 G CA 0.988 46.034 45.100 -0.090 0.000 0.954 504 G HN 0.651 nan 8.290 nan 0.000 0.524 505 S N 0.290 115.963 115.700 -0.045 0.000 2.643 505 S HA 0.302 4.771 4.470 -0.002 0.000 0.310 505 S C 1.652 176.234 174.600 -0.030 0.000 1.253 505 S CA 0.844 59.024 58.200 -0.033 0.000 1.047 505 S CB 0.976 64.147 63.200 -0.049 0.000 0.767 505 S HN 2.063 nan 8.310 nan 0.000 0.498 506 G N 2.004 110.799 108.800 -0.007 0.000 2.534 506 G HA2 0.409 4.368 3.960 -0.002 0.000 0.217 506 G HA3 0.409 4.368 3.960 -0.002 0.000 0.217 506 G C 0.791 175.685 174.900 -0.010 0.000 1.128 506 G CA 0.409 45.510 45.100 0.002 0.000 0.784 506 G HN 1.337 nan 8.290 nan 0.000 0.542 507 G N 0.077 108.862 108.800 -0.024 0.000 3.858 507 G HA2 0.089 4.048 3.960 -0.002 0.000 0.114 507 G HA3 0.089 4.048 3.960 -0.002 0.000 0.114 507 G C 1.122 175.998 174.900 -0.040 0.000 1.120 507 G CA 0.131 45.214 45.100 -0.028 0.000 1.226 507 G HN 0.268 nan 8.290 nan 0.000 0.471 508 I N 1.498 122.038 120.570 -0.050 0.000 3.224 508 I HA 0.089 4.258 4.170 -0.002 0.000 0.086 508 I C -1.609 174.465 176.117 -0.071 0.000 0.877 508 I CA 0.017 61.280 61.300 -0.062 0.000 1.253 508 I CB -1.910 36.046 38.000 -0.072 0.000 1.073 508 I HN 0.062 nan 8.210 nan 0.000 0.451 509 P HA 0.151 nan 4.420 nan 0.000 0.267 509 P C -2.391 174.863 177.300 -0.076 0.000 1.209 509 P CA -0.865 62.184 63.100 -0.086 0.000 0.763 509 P CB -0.189 31.445 31.700 -0.109 0.000 0.816 510 P HA -0.046 nan 4.420 nan 0.000 0.229 510 P C -0.335 176.938 177.300 -0.044 0.000 1.597 510 P CA 0.554 63.626 63.100 -0.048 0.000 1.030 510 P CB -0.468 31.208 31.700 -0.039 0.000 1.897 511 E N 2.317 122.488 120.200 -0.048 0.000 1.795 511 E HA 0.047 4.396 4.350 -0.002 0.000 0.261 511 E C 0.350 176.937 176.600 -0.022 0.000 1.238 511 E CA 0.308 56.689 56.400 -0.031 0.000 1.001 511 E CB -0.016 29.672 29.700 -0.020 0.000 1.065 511 E HN 0.372 nan 8.360 nan 0.000 0.418 512 K N -0.058 120.328 120.400 -0.024 0.000 2.098 512 K HA 0.192 4.511 4.320 -0.002 0.000 0.258 512 K C 0.503 177.099 176.600 -0.007 0.000 0.973 512 K CA -0.634 55.637 56.287 -0.026 0.000 0.898 512 K CB 1.574 34.054 32.500 -0.033 0.000 1.057 512 K HN 0.538 nan 8.250 nan 0.000 0.447 513 c N 1.254 119.857 118.600 0.004 0.000 4.356 513 c HA -0.130 4.439 4.570 -0.002 0.000 0.296 513 c C 0.244 174.355 174.090 0.034 0.000 1.424 513 c CA 0.257 56.604 56.329 0.030 0.000 2.000 513 c CB -2.716 39.809 42.510 0.025 0.000 1.262 513 c HN 0.513 nan 8.230 nan 0.000 0.789 514 V N -0.849 119.082 119.914 0.030 0.000 2.509 514 V HA 0.785 4.904 4.120 -0.002 0.000 0.284 514 V C 0.892 176.998 176.094 0.020 0.000 1.047 514 V CA 0.312 62.617 62.300 0.008 0.000 0.952 514 V CB 1.525 33.339 31.823 -0.015 0.000 0.988 514 V HN 1.160 nan 8.190 nan 0.000 0.469 515 A N 3.214 126.038 122.820 0.008 0.000 2.503 515 A HA 0.514 4.833 4.320 -0.002 0.000 0.263 515 A C 0.931 178.251 177.584 -0.440 0.000 1.360 515 A CA 0.415 52.506 52.037 0.089 0.000 0.969 515 A CB -0.706 18.395 19.000 0.167 0.000 1.000 515 A HN 1.046 nan 8.150 nan 0.000 0.530 516 S N -1.015 114.368 115.700 -0.529 0.000 2.704 516 S HA 0.419 4.888 4.470 -0.002 0.000 0.305 516 S C 1.707 175.848 174.600 -0.765 0.000 1.107 516 S CA 0.215 58.057 58.200 -0.596 0.000 0.993 516 S CB 1.276 64.318 63.200 -0.262 0.000 1.110 516 S HN 0.838 nan 8.310 nan 0.000 0.534 517 S N 1.418 116.728 115.700 -0.650 0.000 2.374 517 S HA -0.196 4.273 4.470 -0.002 0.000 0.227 517 S C 1.398 175.808 174.600 -0.317 0.000 1.037 517 S CA 1.464 59.367 58.200 -0.495 0.000 1.024 517 S CB -1.118 61.775 63.200 -0.511 0.000 0.861 517 S HN 0.858 nan 8.310 nan 0.000 0.456 518 H N 1.390 120.365 119.070 -0.157 0.000 2.568 518 H HA 0.282 4.837 4.556 -0.002 0.000 0.281 518 H C 0.831 176.114 175.328 -0.074 0.000 1.028 518 H CA 1.169 57.160 56.048 -0.095 0.000 1.199 518 H CB -0.482 29.227 29.762 -0.087 0.000 1.352 518 H HN 0.651 nan 8.280 nan 0.000 0.605 519 E N 0.695 120.890 120.200 -0.008 0.000 2.283 519 E HA 0.156 4.504 4.350 -0.002 0.000 0.267 519 E C 0.824 177.491 176.600 0.112 0.000 1.045 519 E CA -0.513 55.916 56.400 0.049 0.000 0.884 519 E CB 0.991 30.740 29.700 0.082 0.000 1.106 519 E HN -0.235 nan 8.360 nan 0.000 0.408 520 K N 2.234 122.706 120.400 0.121 0.000 2.313 520 K HA 0.078 4.397 4.320 -0.002 0.000 0.197 520 K C 0.158 176.971 176.600 0.356 0.000 1.061 520 K CA 0.532 56.921 56.287 0.171 0.000 0.980 520 K CB 0.126 32.669 32.500 0.070 0.000 0.888 520 K HN 0.497 nan 8.250 nan 0.000 0.502 521 Y N 0.076 120.402 120.300 0.043 0.000 2.801 521 Y HA 0.234 4.783 4.550 -0.002 0.000 0.340 521 Y C -0.283 175.673 175.900 0.094 0.000 1.088 521 Y CA -1.999 56.116 58.100 0.025 0.000 1.444 521 Y CB -0.822 37.637 38.460 -0.003 0.000 1.251 521 Y HN -0.166 nan 8.280 nan 0.000 0.522 522 F N 0.499 120.517 119.950 0.113 0.000 2.404 522 F HA 0.654 5.180 4.527 -0.002 0.000 0.339 522 F C 0.729 176.534 175.800 0.008 0.000 1.105 522 F CA 0.245 58.271 58.000 0.043 0.000 1.087 522 F CB 0.740 39.754 39.000 0.024 0.000 1.143 522 F HN 0.297 nan 8.300 nan 0.000 0.491 523 G N 4.530 112.818 108.800 -0.853 0.000 2.710 523 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.668 523 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.668 523 G C -0.319 174.380 174.900 -0.334 0.000 1.320 523 G CA -0.140 44.571 45.100 -0.648 0.000 0.860 523 G HN 0.692 nan 8.290 nan 0.000 0.538 524 Y N -0.101 120.113 120.300 -0.145 0.000 2.114 524 Y HA -0.029 4.520 4.550 -0.002 0.000 0.284 524 Y C 3.442 179.300 175.900 -0.069 0.000 1.143 524 Y CA 2.601 60.647 58.100 -0.090 0.000 1.135 524 Y CB -0.991 37.421 38.460 -0.080 0.000 0.980 524 Y HN 0.799 nan 8.280 nan 0.000 0.499 525 T N -0.522 114.123 114.554 0.151 0.000 2.833 525 T HA -0.117 4.232 4.350 -0.002 0.000 0.269 525 T C 2.238 177.022 174.700 0.139 0.000 1.054 525 T CA 1.454 63.654 62.100 0.166 0.000 1.135 525 T CB -0.880 68.108 68.868 0.200 0.000 0.869 525 T HN 0.497 nan 8.240 nan 0.000 0.466 526 G N 0.629 109.455 108.800 0.042 0.000 2.453 526 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.215 526 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.215 526 G C 1.927 176.643 174.900 -0.306 0.000 1.201 526 G CA 0.941 45.993 45.100 -0.079 0.000 0.784 526 G HN 0.654 nan 8.290 nan 0.000 0.545 527 A N 0.051 122.763 122.820 -0.180 0.000 2.019 527 A HA 0.081 4.400 4.320 -0.002 0.000 0.219 527 A C 2.327 179.766 177.584 -0.241 0.000 1.164 527 A CA 1.687 53.603 52.037 -0.202 0.000 0.644 527 A CB -0.311 18.650 19.000 -0.065 0.000 0.805 527 A HN 0.467 nan 8.150 nan 0.000 0.449 528 L N -0.354 120.772 121.223 -0.162 0.000 2.072 528 L HA -0.015 4.323 4.340 -0.002 0.000 0.205 528 L C 2.342 179.119 176.870 -0.155 0.000 1.079 528 L CA 2.115 56.869 54.840 -0.142 0.000 0.752 528 L CB -0.638 41.385 42.059 -0.061 0.000 0.906 528 L HN 0.426 nan 8.230 nan 0.000 0.436 529 R N -0.863 119.463 120.500 -0.289 0.000 2.103 529 R HA -0.266 4.073 4.340 -0.002 0.000 0.242 529 R C 2.575 178.510 176.300 -0.608 0.000 1.142 529 R CA 1.964 57.650 56.100 -0.691 0.000 0.960 529 R CB -1.057 28.394 30.300 -1.415 0.000 0.858 529 R HN 0.681 nan 8.270 nan 0.000 0.439 530 c N 0.642 118.718 118.600 -0.874 0.000 2.385 530 c HA -0.152 4.417 4.570 -0.002 0.000 0.275 530 c C 2.619 176.573 174.090 -0.227 0.000 1.207 530 c CA 1.098 57.009 56.329 -0.696 0.000 1.760 530 c CB -1.218 40.947 42.510 -0.575 0.000 2.051 530 c HN 0.648 nan 8.230 nan 0.000 0.467 531 L N 0.407 121.522 121.223 -0.180 0.000 2.046 531 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 531 L C 2.596 179.487 176.870 0.036 0.000 1.077 531 L CA 1.968 56.770 54.840 -0.062 0.000 0.747 531 L CB -0.334 41.685 42.059 -0.067 0.000 0.896 531 L HN 0.357 nan 8.230 nan 0.000 0.432 532 V N -0.250 119.703 119.914 0.066 0.000 2.307 532 V HA -0.241 3.878 4.120 -0.002 0.000 0.245 532 V C 2.349 178.491 176.094 0.080 0.000 1.045 532 V CA 1.911 64.302 62.300 0.151 0.000 1.024 532 V CB -0.565 31.407 31.823 0.248 0.000 0.651 532 V HN 0.490 nan 8.190 nan 0.000 0.449 533 E N -0.066 120.146 120.200 0.019 0.000 2.102 533 E HA -0.036 4.313 4.350 -0.002 0.000 0.190 533 E C 1.763 178.399 176.600 0.060 0.000 0.971 533 E CA 0.733 57.158 56.400 0.043 0.000 0.821 533 E CB 0.107 29.837 29.700 0.050 0.000 0.777 533 E HN 0.560 nan 8.360 nan 0.000 0.460 534 K N 0.325 120.764 120.400 0.064 0.000 2.537 534 K HA 0.168 4.487 4.320 -0.002 0.000 0.216 534 K C 1.260 177.885 176.600 0.042 0.000 1.349 534 K CA 0.434 56.761 56.287 0.067 0.000 0.841 534 K CB -0.673 31.893 32.500 0.110 0.000 1.659 534 K HN 0.030 nan 8.250 nan 0.000 0.435 535 G N 2.379 111.194 108.800 0.024 0.000 2.760 535 G HA2 -0.094 3.864 3.960 -0.002 0.000 0.236 535 G HA3 -0.094 3.864 3.960 -0.002 0.000 0.236 535 G C -0.118 174.777 174.900 -0.009 0.000 1.243 535 G CA 0.200 45.292 45.100 -0.013 0.000 0.850 535 G HN 0.193 nan 8.290 nan 0.000 0.595 536 D N -1.370 119.020 120.400 -0.017 0.000 2.379 536 D HA 0.195 4.834 4.640 -0.002 0.000 0.208 536 D C 0.377 176.664 176.300 -0.021 0.000 1.065 536 D CA 0.300 54.305 54.000 0.008 0.000 0.848 536 D CB 1.092 41.915 40.800 0.039 0.000 0.949 536 D HN 0.189 nan 8.370 nan 0.000 0.509 537 V N -0.281 119.565 119.914 -0.113 0.000 3.098 537 V HA 0.677 4.795 4.120 -0.002 0.000 0.294 537 V C -1.943 173.912 176.094 -0.399 0.000 1.351 537 V CA -0.814 61.355 62.300 -0.218 0.000 0.999 537 V CB 2.105 33.778 31.823 -0.249 0.000 1.104 537 V HN 0.018 nan 8.190 nan 0.000 0.438 538 A N 4.807 127.382 122.820 -0.408 0.000 2.398 538 A HA 0.872 5.191 4.320 -0.002 0.000 0.301 538 A C -1.496 175.878 177.584 -0.351 0.000 1.041 538 A CA -0.355 51.436 52.037 -0.410 0.000 0.711 538 A CB 1.225 20.083 19.000 -0.236 0.000 1.240 538 A HN 0.733 nan 8.150 nan 0.000 0.420 539 F N 3.645 123.498 119.950 -0.161 0.000 2.377 539 F HA 0.547 5.073 4.527 -0.002 0.000 0.360 539 F C 0.567 176.382 175.800 0.025 0.000 1.147 539 F CA -0.628 57.303 58.000 -0.114 0.000 1.170 539 F CB 0.109 38.925 39.000 -0.306 0.000 1.339 539 F HN 0.517 nan 8.300 nan 0.000 0.552 540 I N -1.535 119.178 120.570 0.239 0.000 3.352 540 I HA 0.437 4.606 4.170 -0.002 0.000 0.316 540 I C -0.431 175.731 176.117 0.075 0.000 1.214 540 I CA -1.481 59.953 61.300 0.224 0.000 0.934 540 I CB 1.433 39.528 38.000 0.158 0.000 1.310 540 I HN 0.215 nan 8.210 nan 0.000 0.475 541 Q N 0.713 120.399 119.800 -0.190 0.000 2.540 541 Q HA -0.019 4.320 4.340 -0.002 0.000 0.256 541 Q C 0.994 176.960 176.000 -0.057 0.000 1.084 541 Q CA 0.956 56.675 55.803 -0.140 0.000 0.956 541 Q CB 0.763 29.228 28.738 -0.456 0.000 1.303 541 Q HN 0.903 nan 8.270 nan 0.000 0.509 542 H N -0.561 118.519 119.070 0.017 0.000 2.267 542 H HA -0.087 4.468 4.556 -0.002 0.000 0.297 542 H C 1.293 176.489 175.328 -0.220 0.000 1.080 542 H CA 1.755 57.780 56.048 -0.038 0.000 1.278 542 H CB -0.278 29.544 29.762 0.099 0.000 1.365 542 H HN 0.475 nan 8.280 nan 0.000 0.489 543 S N -0.444 114.608 115.700 -1.080 0.000 2.685 543 S HA 0.053 4.522 4.470 -0.002 0.000 0.240 543 S C 1.470 175.784 174.600 -0.476 0.000 0.967 543 S CA 0.139 57.871 58.200 -0.781 0.000 1.009 543 S CB -0.036 62.613 63.200 -0.918 0.000 0.776 543 S HN 0.574 nan 8.310 nan 0.000 0.467 544 T N 1.201 115.522 114.554 -0.389 0.000 2.951 544 T HA -0.008 4.341 4.350 -0.002 0.000 0.268 544 T C 1.588 176.152 174.700 -0.227 0.000 1.073 544 T CA 1.318 63.237 62.100 -0.302 0.000 1.134 544 T CB -0.402 68.300 68.868 -0.278 0.000 0.884 544 T HN 0.356 nan 8.240 nan 0.000 0.479 545 V N 1.320 121.100 119.914 -0.224 0.000 2.283 545 V HA -0.043 4.076 4.120 -0.002 0.000 0.243 545 V C 2.680 178.714 176.094 -0.100 0.000 1.039 545 V CA 1.579 63.781 62.300 -0.163 0.000 1.016 545 V CB -0.647 31.116 31.823 -0.100 0.000 0.650 545 V HN 0.410 nan 8.190 nan 0.000 0.449 546 E N 0.640 120.764 120.200 -0.126 0.000 2.114 546 E HA -0.284 4.065 4.350 -0.002 0.000 0.199 546 E C 2.188 178.725 176.600 -0.105 0.000 1.008 546 E CA 1.824 58.160 56.400 -0.105 0.000 0.810 546 E CB -0.200 29.416 29.700 -0.140 0.000 0.739 546 E HN 0.711 nan 8.360 nan 0.000 0.456 547 E N -0.314 119.804 120.200 -0.136 0.000 2.187 547 E HA -0.220 4.129 4.350 -0.002 0.000 0.199 547 E C 1.551 178.088 176.600 -0.106 0.000 1.004 547 E CA 1.563 57.890 56.400 -0.122 0.000 0.813 547 E CB -0.104 29.514 29.700 -0.136 0.000 0.736 547 E HN 0.305 nan 8.360 nan 0.000 0.468 548 N N -0.699 117.936 118.700 -0.108 0.000 2.564 548 N HA -0.035 4.704 4.740 -0.002 0.000 0.202 548 N C 0.285 175.734 175.510 -0.102 0.000 1.052 548 N CA 0.774 53.744 53.050 -0.133 0.000 0.872 548 N CB 0.142 38.523 38.487 -0.176 0.000 1.303 548 N HN 0.043 nan 8.380 nan 0.000 0.440 549 T N -1.739 112.788 114.554 -0.045 0.000 2.855 549 T HA 0.417 4.766 4.350 -0.002 0.000 0.314 549 T C 1.339 176.018 174.700 -0.034 0.000 1.077 549 T CA 0.302 62.397 62.100 -0.009 0.000 1.095 549 T CB 1.002 69.905 68.868 0.059 0.000 0.987 549 T HN 0.472 nan 8.240 nan 0.000 0.546 550 G N -0.017 108.764 108.800 -0.031 0.000 2.176 550 G HA2 0.216 4.175 3.960 -0.002 0.000 0.232 550 G HA3 0.216 4.175 3.960 -0.002 0.000 0.232 550 G C 1.003 175.877 174.900 -0.043 0.000 0.986 550 G CA 0.338 45.418 45.100 -0.033 0.000 0.643 550 G HN 2.414 nan 8.290 nan 0.000 0.522 551 G N -0.638 108.128 108.800 -0.056 0.000 2.141 551 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.231 551 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.231 551 G C 0.898 175.753 174.900 -0.074 0.000 0.984 551 G CA 1.308 46.370 45.100 -0.064 0.000 0.660 551 G HN 0.948 nan 8.290 nan 0.000 0.525 552 K N -0.076 120.276 120.400 -0.081 0.000 1.975 552 K HA -0.012 4.306 4.320 -0.002 0.000 0.210 552 K C 1.186 177.719 176.600 -0.110 0.000 1.041 552 K CA 0.779 57.015 56.287 -0.085 0.000 0.942 552 K CB -0.138 32.313 32.500 -0.081 0.000 0.729 552 K HN 0.248 nan 8.250 nan 0.000 0.439 553 N N 2.258 120.865 118.700 -0.155 0.000 2.406 553 N HA -0.040 4.699 4.740 -0.002 0.000 0.265 553 N C -1.234 174.139 175.510 -0.230 0.000 1.203 553 N CA 0.530 53.454 53.050 -0.210 0.000 0.945 553 N CB 0.429 38.719 38.487 -0.329 0.000 1.165 553 N HN 0.069 nan 8.380 nan 0.000 0.485 554 K N 2.579 122.884 120.400 -0.159 0.000 2.333 554 K HA 0.322 4.641 4.320 -0.002 0.000 0.241 554 K C -0.305 176.216 176.600 -0.133 0.000 1.193 554 K CA -0.363 55.845 56.287 -0.131 0.000 1.142 554 K CB 0.361 32.815 32.500 -0.077 0.000 1.731 554 K HN 0.486 nan 8.250 nan 0.000 0.344 555 A N 1.120 123.801 122.820 -0.232 0.000 2.468 555 A HA 0.206 4.525 4.320 -0.002 0.000 0.277 555 A C 0.770 178.308 177.584 -0.078 0.000 1.203 555 A CA -0.648 51.283 52.037 -0.178 0.000 0.932 555 A CB 0.523 19.303 19.000 -0.366 0.000 1.438 555 A HN 0.598 nan 8.150 nan 0.000 0.468 556 D N -0.758 119.720 120.400 0.131 0.000 2.312 556 D HA -0.119 4.520 4.640 -0.002 0.000 0.211 556 D C 0.972 177.433 176.300 0.268 0.000 0.964 556 D CA 1.298 55.419 54.000 0.202 0.000 0.877 556 D CB -0.051 40.902 40.800 0.255 0.000 0.924 556 D HN 0.790 nan 8.370 nan 0.000 0.515 557 W N 0.842 122.164 121.300 0.036 0.000 3.227 557 W HA 0.516 5.175 4.660 -0.002 0.000 0.246 557 W C 2.059 178.601 176.519 0.038 0.000 1.007 557 W CA 0.385 57.753 57.345 0.039 0.000 1.925 557 W CB -0.881 28.609 29.460 0.050 0.000 1.062 557 W HN -0.000 nan 8.180 nan 0.000 0.649 558 A N 2.046 124.497 122.820 -0.615 0.000 1.972 558 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 558 A C 2.170 179.608 177.584 -0.244 0.000 1.169 558 A CA 2.617 54.350 52.037 -0.506 0.000 0.635 558 A CB -0.982 17.496 19.000 -0.870 0.000 0.810 558 A HN 0.358 nan 8.150 nan 0.000 0.446 559 K N -0.069 120.204 120.400 -0.211 0.000 2.054 559 K HA -0.382 3.937 4.320 -0.002 0.000 0.227 559 K C 1.674 178.225 176.600 -0.081 0.000 1.019 559 K CA 2.647 58.864 56.287 -0.117 0.000 0.978 559 K CB -0.602 31.859 32.500 -0.065 0.000 0.782 559 K HN 0.751 nan 8.250 nan 0.000 0.454 560 N N 0.002 118.670 118.700 -0.054 0.000 2.081 560 N HA -0.054 4.685 4.740 -0.002 0.000 0.191 560 N C -0.198 175.284 175.510 -0.047 0.000 1.053 560 N CA 0.382 53.408 53.050 -0.039 0.000 0.846 560 N CB -0.257 38.217 38.487 -0.021 0.000 1.032 560 N HN -0.016 nan 8.380 nan 0.000 0.431 561 L N 2.043 123.240 121.223 -0.042 0.000 4.090 561 L HA -0.236 4.103 4.340 -0.002 0.000 0.501 561 L C 0.091 176.931 176.870 -0.049 0.000 1.106 561 L CA 1.209 56.020 54.840 -0.048 0.000 0.621 561 L CB -0.851 41.216 42.059 0.014 0.000 0.862 561 L HN 0.394 nan 8.230 nan 0.000 0.953 562 Q N 3.163 122.907 119.800 -0.092 0.000 2.353 562 Q HA 0.574 4.913 4.340 -0.002 0.000 0.268 562 Q C 0.652 176.598 176.000 -0.090 0.000 1.045 562 Q CA -0.880 54.884 55.803 -0.066 0.000 0.811 562 Q CB 1.338 30.037 28.738 -0.065 0.000 1.305 562 Q HN 0.662 nan 8.270 nan 0.000 0.447 563 M N -0.830 118.783 119.600 0.021 0.000 2.706 563 M HA -0.016 4.463 4.480 -0.002 0.000 0.251 563 M C -0.749 175.554 176.300 0.006 0.000 1.070 563 M CA 1.068 56.440 55.300 0.121 0.000 1.073 563 M CB -0.469 32.218 32.600 0.145 0.000 1.449 563 M HN 0.426 nan 8.290 nan 0.000 0.531 564 D N 1.419 121.781 120.400 -0.065 0.000 2.400 564 D HA 0.025 4.664 4.640 -0.002 0.000 0.243 564 D C 0.192 176.408 176.300 -0.140 0.000 1.184 564 D CA 0.348 54.308 54.000 -0.067 0.000 0.853 564 D CB -0.128 40.638 40.800 -0.055 0.000 0.944 564 D HN 0.506 nan 8.370 nan 0.000 0.501 565 D N -0.867 119.367 120.400 -0.277 0.000 2.490 565 D HA 0.052 4.691 4.640 -0.002 0.000 0.246 565 D C -0.108 175.897 176.300 -0.492 0.000 1.196 565 D CA -0.076 53.663 54.000 -0.434 0.000 0.812 565 D CB 0.578 40.980 40.800 -0.663 0.000 1.191 565 D HN 0.065 nan 8.370 nan 0.000 0.531 566 F N 1.532 121.486 119.950 0.006 0.000 2.522 566 F HA 0.500 5.026 4.527 -0.002 0.000 0.324 566 F C 0.550 176.356 175.800 0.010 0.000 1.077 566 F CA -0.752 57.252 58.000 0.007 0.000 0.944 566 F CB 1.821 40.822 39.000 0.001 0.000 1.175 566 F HN -0.405 nan 8.300 nan 0.000 0.468 567 E N 1.841 122.181 120.200 0.234 0.000 2.383 567 E HA 0.460 4.809 4.350 -0.002 0.000 0.275 567 E C -1.348 175.321 176.600 0.115 0.000 0.918 567 E CA -0.893 55.589 56.400 0.136 0.000 0.764 567 E CB 3.147 32.905 29.700 0.097 0.000 1.252 567 E HN 0.397 nan 8.360 nan 0.000 0.449 568 L N 2.051 123.326 121.223 0.087 0.000 2.371 568 L HA 0.296 4.635 4.340 -0.002 0.000 0.272 568 L C -0.394 176.523 176.870 0.078 0.000 1.124 568 L CA -0.672 54.212 54.840 0.074 0.000 0.816 568 L CB 0.393 42.483 42.059 0.051 0.000 1.129 568 L HN 0.253 nan 8.230 nan 0.000 0.448 569 L N 3.661 124.943 121.223 0.098 0.000 2.295 569 L HA 0.387 4.726 4.340 -0.002 0.000 0.281 569 L C -0.425 176.481 176.870 0.060 0.000 1.018 569 L CA -0.222 54.696 54.840 0.130 0.000 0.841 569 L CB 0.753 42.951 42.059 0.232 0.000 1.218 569 L HN 0.604 nan 8.230 nan 0.000 0.424 570 c N 1.964 120.565 118.600 0.001 0.000 2.452 570 c HA 0.340 4.909 4.570 -0.002 0.000 0.379 570 c C 2.143 176.098 174.090 -0.224 0.000 1.275 570 c CA -0.031 56.220 56.329 -0.129 0.000 2.056 570 c CB 0.390 42.846 42.510 -0.090 0.000 2.506 570 c HN 0.916 nan 8.230 nan 0.000 0.560 571 T N -2.257 111.947 114.554 -0.582 0.000 3.026 571 T HA -0.175 4.174 4.350 -0.002 0.000 0.271 571 T C 0.540 175.060 174.700 -0.300 0.000 1.149 571 T CA 1.770 63.278 62.100 -0.987 0.000 1.088 571 T CB -0.424 67.861 68.868 -0.971 0.000 0.857 571 T HN 0.762 nan 8.240 nan 0.000 0.551 572 D N -0.046 120.284 120.400 -0.116 0.000 2.440 572 D HA 0.337 4.976 4.640 -0.002 0.000 0.216 572 D C 1.631 177.964 176.300 0.056 0.000 1.150 572 D CA 0.639 54.638 54.000 -0.001 0.000 0.832 572 D CB 0.638 41.423 40.800 -0.025 0.000 0.992 572 D HN 0.557 nan 8.370 nan 0.000 0.502 573 G N 1.688 110.546 108.800 0.096 0.000 2.475 573 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.209 573 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.209 573 G C 0.455 175.401 174.900 0.077 0.000 1.127 573 G CA -0.594 44.574 45.100 0.112 0.000 0.681 573 G HN 0.287 nan 8.290 nan 0.000 0.517 574 R N 1.337 121.860 120.500 0.039 0.000 2.695 574 R HA 0.034 4.373 4.340 -0.002 0.000 0.304 574 R C 0.659 176.979 176.300 0.034 0.000 0.836 574 R CA 0.423 56.537 56.100 0.024 0.000 1.135 574 R CB 0.039 30.338 30.300 -0.002 0.000 0.882 574 R HN 0.395 nan 8.270 nan 0.000 0.413 575 R N 2.921 123.446 120.500 0.041 0.000 2.891 575 R HA 0.156 4.495 4.340 -0.002 0.000 0.248 575 R C -0.305 176.017 176.300 0.036 0.000 1.439 575 R CA -0.166 55.964 56.100 0.050 0.000 1.288 575 R CB 0.301 30.633 30.300 0.054 0.000 1.212 575 R HN 0.654 nan 8.270 nan 0.000 0.605 576 A N 3.111 125.948 122.820 0.028 0.000 2.425 576 A HA 0.021 4.340 4.320 -0.002 0.000 0.242 576 A C -0.064 177.541 177.584 0.035 0.000 1.077 576 A CA -0.258 51.791 52.037 0.019 0.000 0.781 576 A CB 0.207 19.207 19.000 0.000 0.000 1.020 576 A HN 0.841 nan 8.150 nan 0.000 0.494 577 N N 0.982 119.702 118.700 0.032 0.000 2.470 577 N HA 0.259 4.998 4.740 -0.002 0.000 0.268 577 N C 1.383 176.932 175.510 0.066 0.000 1.136 577 N CA -0.196 52.881 53.050 0.046 0.000 0.961 577 N CB 0.633 39.141 38.487 0.035 0.000 1.067 577 N HN 0.412 nan 8.380 nan 0.000 0.468 578 V N 3.496 123.457 119.914 0.079 0.000 2.265 578 V HA -0.417 3.702 4.120 -0.002 0.000 0.259 578 V C 2.104 178.273 176.094 0.125 0.000 1.084 578 V CA 1.720 64.073 62.300 0.088 0.000 1.076 578 V CB -0.669 31.207 31.823 0.088 0.000 0.680 578 V HN 0.861 nan 8.190 nan 0.000 0.452 579 M N 0.521 120.203 119.600 0.137 0.000 2.706 579 M HA -0.059 4.420 4.480 -0.002 0.000 0.251 579 M C 0.325 176.811 176.300 0.309 0.000 1.070 579 M CA 1.037 56.481 55.300 0.240 0.000 1.073 579 M CB -0.914 31.777 32.600 0.152 0.000 1.449 579 M HN 0.535 nan 8.290 nan 0.000 0.531 580 D N -0.388 120.132 120.400 0.200 0.000 2.892 580 D HA 0.084 4.723 4.640 -0.002 0.000 0.291 580 D C 1.028 177.313 176.300 -0.025 0.000 1.341 580 D CA -0.237 53.771 54.000 0.014 0.000 0.844 580 D CB -0.271 40.510 40.800 -0.032 0.000 1.093 580 D HN 0.306 nan 8.370 nan 0.000 0.480 581 Y N 0.730 120.923 120.300 -0.178 0.000 2.219 581 Y HA -0.264 4.285 4.550 -0.002 0.000 0.283 581 Y C 2.059 177.531 175.900 -0.713 0.000 1.191 581 Y CA 0.653 58.563 58.100 -0.317 0.000 1.199 581 Y CB -0.892 37.450 38.460 -0.196 0.000 0.972 581 Y HN -0.035 nan 8.280 nan 0.000 0.527 582 R N 0.873 120.926 120.500 -0.746 0.000 2.066 582 R HA -0.073 4.266 4.340 -0.002 0.000 0.232 582 R C 1.263 177.309 176.300 -0.423 0.000 1.131 582 R CA 1.297 56.931 56.100 -0.777 0.000 0.955 582 R CB -0.735 29.249 30.300 -0.527 0.000 0.851 582 R HN 0.538 nan 8.270 nan 0.000 0.432 583 E N -0.280 119.751 120.200 -0.281 0.000 2.311 583 E HA 0.063 4.412 4.350 -0.002 0.000 0.198 583 E C -0.435 176.085 176.600 -0.134 0.000 1.115 583 E CA -0.185 56.113 56.400 -0.169 0.000 1.140 583 E CB -0.016 29.608 29.700 -0.126 0.000 1.204 583 E HN 0.162 nan 8.360 nan 0.000 0.446 584 c N 1.283 119.791 118.600 -0.154 0.000 2.382 584 c HA 0.055 4.624 4.570 -0.002 0.000 0.306 584 c C -1.006 173.022 174.090 -0.102 0.000 1.104 584 c CA -0.721 55.541 56.329 -0.111 0.000 0.706 584 c CB -1.817 40.654 42.510 -0.065 0.000 1.708 584 c HN 0.635 nan 8.230 nan 0.000 0.761 585 N N 0.140 118.769 118.700 -0.117 0.000 2.404 585 N HA 0.694 5.433 4.740 -0.002 0.000 0.297 585 N C 0.776 176.270 175.510 -0.027 0.000 1.163 585 N CA -1.041 51.993 53.050 -0.028 0.000 0.864 585 N CB 1.109 39.615 38.487 0.032 0.000 1.247 585 N HN 0.231 nan 8.380 nan 0.000 0.510 586 L N -0.491 120.734 121.223 0.003 0.000 2.127 586 L HA 0.325 4.664 4.340 -0.002 0.000 0.203 586 L C 0.692 177.547 176.870 -0.026 0.000 1.080 586 L CA 0.618 55.410 54.840 -0.080 0.000 0.768 586 L CB -0.328 41.699 42.059 -0.055 0.000 0.924 586 L HN 0.783 nan 8.230 nan 0.000 0.444 587 A N -0.158 122.710 122.820 0.080 0.000 2.594 587 A HA 0.446 4.765 4.320 -0.002 0.000 0.296 587 A C -1.290 176.383 177.584 0.150 0.000 1.061 587 A CA -0.523 51.577 52.037 0.106 0.000 0.689 587 A CB 1.200 20.221 19.000 0.034 0.000 1.280 587 A HN 0.031 nan 8.150 nan 0.000 0.406 588 E N 1.674 121.923 120.200 0.081 0.000 1.941 588 E HA 0.449 4.798 4.350 -0.002 0.000 0.275 588 E C -0.881 175.547 176.600 -0.287 0.000 1.113 588 E CA -0.140 56.097 56.400 -0.271 0.000 0.878 588 E CB 0.317 29.841 29.700 -0.293 0.000 1.070 588 E HN 0.444 nan 8.360 nan 0.000 0.399 589 V N 7.290 126.935 119.914 -0.448 0.000 2.488 589 V HA 0.285 4.404 4.120 -0.002 0.000 0.277 589 V C -1.857 173.703 176.094 -0.889 0.000 1.046 589 V CA -1.574 60.355 62.300 -0.619 0.000 0.986 589 V CB 0.801 32.188 31.823 -0.727 0.000 0.989 589 V HN 0.726 nan 8.190 nan 0.000 0.475 590 P HA 0.243 nan 4.420 nan 0.000 0.274 590 P C 0.099 177.233 177.300 -0.277 0.000 1.260 590 P CA -0.238 62.528 63.100 -0.556 0.000 0.793 590 P CB 0.334 31.637 31.700 -0.663 0.000 1.048 591 T N -2.624 111.809 114.554 -0.201 0.000 2.862 591 T HA 0.319 4.668 4.350 -0.002 0.000 0.276 591 T C 0.555 175.417 174.700 0.269 0.000 0.974 591 T CA -0.333 61.693 62.100 -0.123 0.000 0.966 591 T CB 0.019 68.578 68.868 -0.515 0.000 1.072 591 T HN 0.255 nan 8.240 nan 0.000 0.538 592 H N 0.329 119.543 119.070 0.240 0.000 2.214 592 H HA 0.588 5.143 4.556 -0.002 0.000 0.368 592 H C 0.558 176.086 175.328 0.334 0.000 2.080 592 H CA 0.379 56.610 56.048 0.305 0.000 1.389 592 H CB -0.386 29.576 29.762 0.333 0.000 1.590 592 H HN 1.080 nan 8.280 nan 0.000 0.516 593 A N -0.991 122.067 122.820 0.396 0.000 2.590 593 A HA 0.396 4.715 4.320 -0.002 0.000 0.294 593 A C -1.444 176.252 177.584 0.186 0.000 1.046 593 A CA -0.630 51.568 52.037 0.268 0.000 0.684 593 A CB 0.647 19.683 19.000 0.059 0.000 1.279 593 A HN 0.349 nan 8.150 nan 0.000 0.415 594 V N 2.302 122.332 119.914 0.193 0.000 2.322 594 V HA 0.305 4.424 4.120 -0.002 0.000 0.258 594 V C 0.067 176.159 176.094 -0.003 0.000 1.074 594 V CA -0.278 62.120 62.300 0.163 0.000 0.909 594 V CB 0.676 32.657 31.823 0.264 0.000 1.090 594 V HN 0.628 nan 8.190 nan 0.000 0.486 595 V N 6.904 126.784 119.914 -0.057 0.000 2.498 595 V HA 0.557 4.676 4.120 -0.002 0.000 0.279 595 V C 0.321 176.330 176.094 -0.142 0.000 1.048 595 V CA 0.155 62.378 62.300 -0.127 0.000 0.967 595 V CB 1.487 33.225 31.823 -0.142 0.000 0.988 595 V HN 0.725 nan 8.190 nan 0.000 0.473 596 V N 3.066 122.892 119.914 -0.146 0.000 3.089 596 V HA 0.667 4.786 4.120 -0.002 0.000 0.312 596 V C -0.497 175.515 176.094 -0.136 0.000 1.433 596 V CA -1.409 60.797 62.300 -0.156 0.000 1.025 596 V CB 1.898 33.628 31.823 -0.155 0.000 1.077 596 V HN 0.632 nan 8.190 nan 0.000 0.478 597 R N 1.352 121.779 120.500 -0.122 0.000 2.486 597 R HA 0.481 4.820 4.340 -0.002 0.000 0.286 597 R C -1.808 174.458 176.300 -0.057 0.000 0.999 597 R CA -1.550 54.496 56.100 -0.090 0.000 0.993 597 R CB 1.470 31.722 30.300 -0.081 0.000 1.084 597 R HN 0.633 nan 8.270 nan 0.000 0.487 598 P HA -0.196 nan 4.420 nan 0.000 0.229 598 P C 0.176 177.457 177.300 -0.032 0.000 1.150 598 P CA 1.347 64.425 63.100 -0.037 0.000 0.765 598 P CB 0.351 32.031 31.700 -0.035 0.000 0.783 599 E N -0.007 120.183 120.200 -0.016 0.000 2.447 599 E HA 0.043 4.392 4.350 -0.002 0.000 0.204 599 E C 1.333 177.920 176.600 -0.021 0.000 0.977 599 E CA 0.197 56.585 56.400 -0.021 0.000 0.950 599 E CB -0.063 29.632 29.700 -0.009 0.000 0.975 599 E HN 0.216 nan 8.360 nan 0.000 0.496 600 K N 0.754 121.141 120.400 -0.023 0.000 2.373 600 K HA 0.335 4.654 4.320 -0.002 0.000 0.202 600 K C 1.357 177.937 176.600 -0.034 0.000 1.025 600 K CA 0.305 56.574 56.287 -0.030 0.000 1.115 600 K CB 0.677 33.152 32.500 -0.042 0.000 0.858 600 K HN 0.119 nan 8.250 nan 0.000 0.525 601 A N 2.256 125.056 122.820 -0.033 0.000 2.673 601 A HA -0.298 4.021 4.320 -0.002 0.000 0.193 601 A C 1.418 178.995 177.584 -0.011 0.000 1.078 601 A CA 2.095 54.116 52.037 -0.026 0.000 0.969 601 A CB -1.054 17.930 19.000 -0.026 0.000 0.792 601 A HN 0.390 nan 8.150 nan 0.000 0.564 602 N N 0.451 119.147 118.700 -0.007 0.000 2.242 602 N HA -0.259 4.480 4.740 -0.002 0.000 0.193 602 N C 1.447 176.963 175.510 0.010 0.000 1.000 602 N CA 2.143 55.194 53.050 0.003 0.000 0.885 602 N CB -0.330 38.156 38.487 -0.002 0.000 0.988 602 N HN 0.807 nan 8.380 nan 0.000 0.444 603 K N -0.790 119.612 120.400 0.003 0.000 2.356 603 K HA 0.136 4.455 4.320 -0.002 0.000 0.195 603 K C 1.493 178.099 176.600 0.010 0.000 1.037 603 K CA 0.308 56.599 56.287 0.006 0.000 1.014 603 K CB 0.136 32.635 32.500 -0.002 0.000 0.815 603 K HN 0.031 nan 8.250 nan 0.000 0.507 604 I N 2.251 122.823 120.570 0.003 0.000 2.480 604 I HA -0.043 4.125 4.170 -0.002 0.000 0.251 604 I C 2.097 178.241 176.117 0.045 0.000 1.124 604 I CA 0.733 62.034 61.300 0.001 0.000 1.444 604 I CB 0.017 37.994 38.000 -0.039 0.000 1.098 604 I HN 0.080 nan 8.210 nan 0.000 0.428 605 R N 0.259 120.791 120.500 0.053 0.000 2.081 605 R HA -0.180 4.159 4.340 -0.002 0.000 0.235 605 R C 1.826 178.183 176.300 0.095 0.000 1.131 605 R CA 1.860 58.014 56.100 0.091 0.000 0.960 605 R CB -0.702 29.643 30.300 0.075 0.000 0.856 605 R HN 0.358 nan 8.270 nan 0.000 0.436 606 D N 0.862 121.301 120.400 0.065 0.000 2.103 606 D HA -0.168 4.471 4.640 -0.002 0.000 0.190 606 D C 1.927 178.271 176.300 0.073 0.000 0.997 606 D CA 1.203 55.239 54.000 0.060 0.000 0.833 606 D CB -0.273 40.550 40.800 0.038 0.000 0.961 606 D HN 0.031 nan 8.370 nan 0.000 0.447 607 L N -0.081 121.181 121.223 0.066 0.000 2.051 607 L HA -0.213 4.126 4.340 -0.002 0.000 0.214 607 L C 2.034 178.981 176.870 0.128 0.000 1.076 607 L CA 0.753 55.636 54.840 0.073 0.000 0.758 607 L CB -0.289 41.805 42.059 0.058 0.000 0.890 607 L HN 0.161 nan 8.230 nan 0.000 0.433 608 L N -0.916 120.411 121.223 0.173 0.000 2.313 608 L HA -0.109 4.230 4.340 -0.002 0.000 0.214 608 L C 2.427 179.411 176.870 0.191 0.000 1.119 608 L CA 1.375 56.360 54.840 0.243 0.000 0.809 608 L CB -1.182 41.054 42.059 0.296 0.000 0.933 608 L HN 0.398 nan 8.230 nan 0.000 0.449 609 E N -0.233 120.056 120.200 0.148 0.000 2.112 609 E HA -0.160 4.189 4.350 -0.002 0.000 0.190 609 E C 2.265 178.929 176.600 0.107 0.000 0.979 609 E CA 0.483 56.959 56.400 0.125 0.000 0.814 609 E CB 0.280 30.042 29.700 0.103 0.000 0.762 609 E HN 0.340 nan 8.360 nan 0.000 0.460 610 R N 0.070 120.626 120.500 0.093 0.000 2.075 610 R HA -0.090 4.249 4.340 -0.002 0.000 0.230 610 R C 2.521 178.879 176.300 0.097 0.000 1.140 610 R CA 1.464 57.608 56.100 0.073 0.000 0.928 610 R CB -0.120 30.208 30.300 0.046 0.000 0.834 610 R HN 0.149 nan 8.270 nan 0.000 0.429 611 Q N 0.388 120.259 119.800 0.119 0.000 2.291 611 Q HA -0.140 4.199 4.340 -0.002 0.000 0.205 611 Q C 1.679 177.830 176.000 0.251 0.000 0.970 611 Q CA 0.826 56.743 55.803 0.191 0.000 0.876 611 Q CB 0.050 28.881 28.738 0.155 0.000 0.935 611 Q HN 0.374 nan 8.270 nan 0.000 0.455 612 E N 0.996 121.308 120.200 0.186 0.000 2.028 612 E HA -0.258 4.091 4.350 -0.002 0.000 0.217 612 E C 1.741 178.417 176.600 0.126 0.000 1.039 612 E CA 1.572 58.059 56.400 0.146 0.000 0.882 612 E CB -0.013 29.768 29.700 0.134 0.000 0.794 612 E HN 0.136 nan 8.360 nan 0.000 0.488 613 K N 0.188 120.648 120.400 0.100 0.000 2.288 613 K HA -0.076 4.243 4.320 -0.002 0.000 0.201 613 K C 2.240 178.858 176.600 0.030 0.000 1.048 613 K CA 0.374 56.697 56.287 0.060 0.000 0.956 613 K CB 0.059 32.585 32.500 0.044 0.000 0.746 613 K HN 0.067 nan 8.250 nan 0.000 0.461 614 R N -0.814 119.732 120.500 0.076 0.000 2.096 614 R HA -0.096 4.243 4.340 -0.002 0.000 0.235 614 R C 0.558 176.770 176.300 -0.146 0.000 1.127 614 R CA 1.178 57.297 56.100 0.032 0.000 0.968 614 R CB 0.050 30.459 30.300 0.182 0.000 0.861 614 R HN 0.104 nan 8.270 nan 0.000 0.440 615 F N -0.593 119.444 119.950 0.145 0.000 2.790 615 F HA 0.325 4.851 4.527 -0.002 0.000 0.371 615 F C 0.723 176.566 175.800 0.071 0.000 1.293 615 F CA -0.543 57.572 58.000 0.191 0.000 1.205 615 F CB 1.118 40.389 39.000 0.451 0.000 1.047 615 F HN -0.076 nan 8.300 nan 0.000 0.510 616 G N -0.207 108.653 108.800 0.099 0.000 2.531 616 G HA2 0.420 4.379 3.960 -0.002 0.000 0.313 616 G HA3 0.420 4.379 3.960 -0.002 0.000 0.313 616 G C 0.929 175.865 174.900 0.061 0.000 1.238 616 G CA -0.429 44.708 45.100 0.061 0.000 0.994 616 G HN -0.059 nan 8.290 nan 0.000 0.493 617 V N 0.604 120.587 119.914 0.114 0.000 2.214 617 V HA -0.230 3.889 4.120 -0.002 0.000 0.247 617 V C 2.285 178.397 176.094 0.031 0.000 1.051 617 V CA 1.997 64.347 62.300 0.083 0.000 1.003 617 V CB -0.594 31.282 31.823 0.088 0.000 0.635 617 V HN 0.750 nan 8.190 nan 0.000 0.447 618 N N 0.507 119.224 118.700 0.029 0.000 2.434 618 N HA 0.055 4.794 4.740 -0.002 0.000 0.196 618 N C 0.827 176.337 175.510 -0.000 0.000 1.183 618 N CA 0.132 53.188 53.050 0.010 0.000 0.849 618 N CB -0.009 38.486 38.487 0.014 0.000 0.992 618 N HN 0.536 nan 8.380 nan 0.000 0.460 619 G N -0.273 108.524 108.800 -0.004 0.000 2.690 619 G HA2 0.009 3.968 3.960 -0.002 0.000 0.239 619 G HA3 0.009 3.968 3.960 -0.002 0.000 0.239 619 G C 0.789 175.646 174.900 -0.071 0.000 1.233 619 G CA -0.379 44.700 45.100 -0.036 0.000 0.847 619 G HN 0.169 nan 8.290 nan 0.000 0.588 620 S N 0.305 115.946 115.700 -0.099 0.000 2.329 620 S HA -0.077 4.392 4.470 -0.002 0.000 0.215 620 S C 1.463 175.976 174.600 -0.145 0.000 1.031 620 S CA 1.096 59.234 58.200 -0.102 0.000 0.985 620 S CB -0.217 62.930 63.200 -0.088 0.000 0.917 620 S HN 0.734 nan 8.310 nan 0.000 0.441 621 E N 2.084 122.128 120.200 -0.261 0.000 2.441 621 E HA -0.017 4.332 4.350 -0.002 0.000 0.210 621 E C 1.119 177.565 176.600 -0.256 0.000 1.306 621 E CA -0.085 56.133 56.400 -0.305 0.000 1.307 621 E CB -0.417 28.964 29.700 -0.532 0.000 1.297 621 E HN 0.600 nan 8.360 nan 0.000 0.440 622 K N -0.061 120.249 120.400 -0.149 0.000 2.442 622 K HA -0.126 4.193 4.320 -0.002 0.000 0.198 622 K C 1.705 178.289 176.600 -0.027 0.000 1.044 622 K CA 1.466 57.708 56.287 -0.075 0.000 0.948 622 K CB 0.012 32.479 32.500 -0.056 0.000 0.762 622 K HN 0.076 nan 8.250 nan 0.000 0.472 623 S N -0.313 115.375 115.700 -0.021 0.000 2.593 623 S HA 0.140 4.609 4.470 -0.002 0.000 0.217 623 S C 1.540 176.182 174.600 0.070 0.000 0.966 623 S CA -0.072 58.137 58.200 0.014 0.000 0.914 623 S CB 0.208 63.411 63.200 0.005 0.000 0.776 623 S HN 0.324 nan 8.310 nan 0.000 0.523 624 K N -0.822 119.649 120.400 0.119 0.000 2.286 624 K HA 0.458 4.777 4.320 -0.002 0.000 0.203 624 K C -0.173 176.730 176.600 0.505 0.000 1.078 624 K CA 0.448 56.903 56.287 0.280 0.000 0.957 624 K CB 0.400 33.104 32.500 0.340 0.000 1.018 624 K HN 0.353 nan 8.250 nan 0.000 0.484 625 F N -1.889 118.262 119.950 0.336 0.000 3.737 625 F HA 0.201 4.727 4.527 -0.002 0.000 0.327 625 F C -0.928 175.095 175.800 0.372 0.000 1.053 625 F CA -0.885 57.333 58.000 0.364 0.000 0.825 625 F CB 1.051 40.317 39.000 0.443 0.000 1.651 625 F HN -0.302 nan 8.300 nan 0.000 0.485 626 M N 0.056 119.949 119.600 0.488 0.000 2.133 626 M HA 0.430 4.909 4.480 -0.002 0.000 0.539 626 M C -1.051 175.370 176.300 0.202 0.000 2.182 626 M CA 0.126 55.598 55.300 0.287 0.000 0.670 626 M CB 1.414 33.990 32.600 -0.040 0.000 4.076 626 M HN 0.800 nan 8.290 nan 0.000 0.650 627 M N -1.546 117.936 119.600 -0.197 0.000 1.686 627 M HA 0.189 4.668 4.480 -0.002 0.000 0.198 627 M C 0.903 176.819 176.300 -0.640 0.000 1.210 627 M CA 0.335 55.260 55.300 -0.625 0.000 0.885 627 M CB 0.655 32.692 32.600 -0.938 0.000 1.669 627 M HN 0.384 nan 8.290 nan 0.000 0.612 628 F N 1.198 121.014 119.950 -0.225 0.000 2.335 628 F HA 0.174 4.700 4.527 -0.002 0.000 0.296 628 F C 1.109 176.839 175.800 -0.116 0.000 1.091 628 F CA 0.393 58.300 58.000 -0.154 0.000 1.399 628 F CB -0.299 38.604 39.000 -0.162 0.000 1.067 628 F HN 0.022 nan 8.300 nan 0.000 0.520 629 E N 0.750 120.949 120.200 -0.002 0.000 2.383 629 E HA 0.326 4.675 4.350 -0.002 0.000 0.264 629 E C -0.468 176.069 176.600 -0.105 0.000 1.050 629 E CA 0.017 56.371 56.400 -0.077 0.000 0.896 629 E CB 0.512 30.117 29.700 -0.159 0.000 0.982 629 E HN 0.072 nan 8.360 nan 0.000 0.424 630 S N 3.596 119.251 115.700 -0.076 0.000 2.317 630 S HA 0.107 4.576 4.470 -0.002 0.000 0.208 630 S C -0.525 174.057 174.600 -0.031 0.000 0.849 630 S CA -0.817 57.361 58.200 -0.037 0.000 1.042 630 S CB 0.624 63.820 63.200 -0.008 0.000 1.316 630 S HN 0.549 nan 8.310 nan 0.000 0.386 631 Q N 1.562 121.338 119.800 -0.039 0.000 2.332 631 Q HA -0.284 4.055 4.340 -0.002 0.000 0.222 631 Q C 0.290 176.270 176.000 -0.035 0.000 0.758 631 Q CA 1.475 57.260 55.803 -0.029 0.000 1.355 631 Q CB -1.573 27.157 28.738 -0.012 0.000 1.705 631 Q HN 1.335 nan 8.270 nan 0.000 0.638 632 N N -0.586 118.089 118.700 -0.043 0.000 2.862 632 N HA -0.145 4.594 4.740 -0.002 0.000 0.246 632 N C -1.146 174.348 175.510 -0.026 0.000 1.111 632 N CA 1.732 54.759 53.050 -0.039 0.000 0.688 632 N CB -0.417 38.048 38.487 -0.037 0.000 1.018 632 N HN 0.401 nan 8.380 nan 0.000 0.556 633 K N 0.376 120.764 120.400 -0.020 0.000 2.542 633 K HA 0.356 4.675 4.320 -0.002 0.000 0.259 633 K C -1.632 174.968 176.600 0.000 0.000 0.932 633 K CA -0.654 55.628 56.287 -0.008 0.000 0.820 633 K CB 0.832 33.327 32.500 -0.008 0.000 1.345 633 K HN 0.076 nan 8.250 nan 0.000 0.432 634 D N 3.909 124.315 120.400 0.010 0.000 2.433 634 D HA 0.027 4.666 4.640 -0.002 0.000 0.274 634 D C -0.321 175.995 176.300 0.027 0.000 1.344 634 D CA 0.630 54.646 54.000 0.027 0.000 0.989 634 D CB 0.043 40.867 40.800 0.040 0.000 1.116 634 D HN 0.343 nan 8.370 nan 0.000 0.533 635 L N 4.242 125.475 121.223 0.017 0.000 2.324 635 L HA 0.086 4.425 4.340 -0.002 0.000 0.274 635 L C 0.895 177.716 176.870 -0.082 0.000 1.012 635 L CA -0.523 54.301 54.840 -0.026 0.000 0.859 635 L CB 1.304 43.342 42.059 -0.036 0.000 1.224 635 L HN 0.247 nan 8.230 nan 0.000 0.429 636 L N 3.469 124.622 121.223 -0.117 0.000 3.363 636 L HA -0.335 4.004 4.340 -0.002 0.000 0.346 636 L C -0.671 176.013 176.870 -0.310 0.000 3.762 636 L CA 1.977 56.646 54.840 -0.285 0.000 1.796 636 L CB -0.898 40.825 42.059 -0.560 0.000 3.000 636 L HN 0.325 nan 8.230 nan 0.000 0.779 637 F N 2.082 121.999 119.950 -0.056 0.000 2.388 637 F HA 0.467 4.993 4.527 -0.002 0.000 0.358 637 F C 0.882 176.743 175.800 0.101 0.000 1.122 637 F CA -0.370 57.681 58.000 0.086 0.000 1.056 637 F CB 1.002 40.026 39.000 0.040 0.000 1.155 637 F HN 0.061 nan 8.300 nan 0.000 0.461 638 K N 1.956 122.494 120.400 0.230 0.000 2.397 638 K HA -0.044 4.275 4.320 -0.002 0.000 0.265 638 K C 0.297 176.885 176.600 -0.020 0.000 0.982 638 K CA 0.058 56.334 56.287 -0.018 0.000 0.931 638 K CB 0.600 32.905 32.500 -0.324 0.000 0.943 638 K HN 0.545 nan 8.250 nan 0.000 0.501 639 D N 1.472 121.814 120.400 -0.097 0.000 2.323 639 D HA -0.061 4.578 4.640 -0.002 0.000 0.209 639 D C 0.385 176.537 176.300 -0.246 0.000 0.973 639 D CA 0.507 54.453 54.000 -0.090 0.000 0.874 639 D CB 0.106 40.864 40.800 -0.069 0.000 0.930 639 D HN 0.284 nan 8.370 nan 0.000 0.521 640 L N 1.895 122.875 121.223 -0.405 0.000 2.796 640 L HA 0.207 4.546 4.340 -0.002 0.000 0.235 640 L C -0.773 175.669 176.870 -0.714 0.000 1.344 640 L CA 0.637 55.172 54.840 -0.508 0.000 1.245 640 L CB -1.044 40.689 42.059 -0.544 0.000 1.556 640 L HN -0.163 nan 8.230 nan 0.000 0.423 641 T N -0.267 113.830 114.554 -0.761 0.000 2.881 641 T HA 0.418 4.766 4.350 -0.002 0.000 0.290 641 T C 0.405 174.477 174.700 -1.047 0.000 1.000 641 T CA -0.612 60.856 62.100 -1.054 0.000 0.978 641 T CB 2.748 70.614 68.868 -1.669 0.000 0.997 641 T HN 0.186 nan 8.240 nan 0.000 0.443 642 K N 0.534 120.612 120.400 -0.536 0.000 2.354 642 K HA 0.340 4.659 4.320 -0.002 0.000 0.210 642 K C 0.956 177.503 176.600 -0.090 0.000 1.184 642 K CA -0.032 56.117 56.287 -0.230 0.000 0.880 642 K CB 0.103 32.520 32.500 -0.138 0.000 1.328 642 K HN 0.655 nan 8.250 nan 0.000 0.466 643 c N 0.295 118.819 118.600 -0.128 0.000 2.325 643 c HA 0.707 5.276 4.570 -0.002 0.000 0.370 643 c C 0.043 174.095 174.090 -0.063 0.000 1.217 643 c CA -0.541 55.737 56.329 -0.085 0.000 2.254 643 c CB 0.476 42.864 42.510 -0.204 0.000 2.282 643 c HN 0.509 nan 8.230 nan 0.000 0.564 644 L N 4.089 125.325 121.223 0.021 0.000 3.616 644 L HA 0.378 4.717 4.340 -0.002 0.000 0.363 644 L C -0.014 177.026 176.870 0.282 0.000 1.344 644 L CA -0.242 54.688 54.840 0.151 0.000 0.997 644 L CB -0.640 41.602 42.059 0.305 0.000 1.365 644 L HN 0.772 nan 8.230 nan 0.000 0.607 645 F N 0.299 120.336 119.950 0.145 0.000 2.670 645 F HA 0.047 4.573 4.527 -0.002 0.000 0.325 645 F C 0.503 176.375 175.800 0.121 0.000 1.125 645 F CA -0.523 57.547 58.000 0.117 0.000 1.345 645 F CB -0.353 38.700 39.000 0.089 0.000 1.019 645 F HN 0.118 nan 8.300 nan 0.000 0.640 646 K N 2.442 123.006 120.400 0.274 0.000 2.349 646 K HA 0.421 4.740 4.320 -0.002 0.000 0.288 646 K C 0.353 176.884 176.600 -0.115 0.000 1.058 646 K CA -0.418 55.932 56.287 0.105 0.000 0.953 646 K CB 0.972 33.501 32.500 0.049 0.000 0.997 646 K HN 0.638 nan 8.250 nan 0.000 0.477 647 V N 0.678 120.567 119.914 -0.042 0.000 3.851 647 V HA 0.265 4.384 4.120 -0.002 0.000 0.268 647 V C 0.664 176.675 176.094 -0.139 0.000 0.933 647 V CA -0.736 61.470 62.300 -0.158 0.000 0.934 647 V CB 0.355 32.226 31.823 0.080 0.000 1.231 647 V HN 0.654 nan 8.190 nan 0.000 0.412 648 R N 1.255 121.701 120.500 -0.090 0.000 2.442 648 R HA 0.236 4.575 4.340 -0.002 0.000 0.291 648 R C 0.048 176.332 176.300 -0.026 0.000 1.069 648 R CA 0.017 56.080 56.100 -0.062 0.000 1.022 648 R CB 0.242 30.519 30.300 -0.038 0.000 0.976 648 R HN 0.870 nan 8.270 nan 0.000 0.443 649 E N 1.108 121.290 120.200 -0.030 0.000 2.338 649 E HA 0.180 4.529 4.350 -0.002 0.000 0.272 649 E C -0.097 176.494 176.600 -0.015 0.000 1.029 649 E CA 0.337 56.726 56.400 -0.019 0.000 0.872 649 E CB 0.802 30.489 29.700 -0.021 0.000 1.015 649 E HN 0.767 nan 8.360 nan 0.000 0.417 650 G N 3.479 112.272 108.800 -0.012 0.000 2.422 650 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.290 650 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.290 650 G C 0.058 174.954 174.900 -0.006 0.000 1.059 650 G CA 0.580 45.673 45.100 -0.012 0.000 1.242 650 G HN 0.520 nan 8.290 nan 0.000 0.520 651 T N -0.751 113.806 114.554 0.005 0.000 2.724 651 T HA 0.881 5.230 4.350 -0.002 0.000 0.274 651 T C 0.013 174.727 174.700 0.023 0.000 0.984 651 T CA 0.098 62.209 62.100 0.019 0.000 1.024 651 T CB 2.365 71.266 68.868 0.055 0.000 1.320 651 T HN 0.748 nan 8.240 nan 0.000 0.555 652 T N -0.552 114.024 114.554 0.036 0.000 2.868 652 T HA 0.414 4.763 4.350 -0.002 0.000 0.306 652 T C 0.221 174.978 174.700 0.095 0.000 1.224 652 T CA -0.643 61.484 62.100 0.045 0.000 1.012 652 T CB 0.779 69.613 68.868 -0.058 0.000 1.221 652 T HN 0.624 nan 8.240 nan 0.000 0.499 653 Y N 2.129 122.422 120.300 -0.012 0.000 2.274 653 Y HA 0.119 4.668 4.550 -0.002 0.000 0.290 653 Y C 2.189 178.164 175.900 0.124 0.000 1.145 653 Y CA 1.700 59.835 58.100 0.059 0.000 1.203 653 Y CB -0.454 37.996 38.460 -0.018 0.000 0.984 653 Y HN 0.586 nan 8.280 nan 0.000 0.533 654 K N 0.589 120.625 120.400 -0.606 0.000 2.097 654 K HA -0.181 4.138 4.320 -0.002 0.000 0.206 654 K C 1.775 178.256 176.600 -0.198 0.000 1.049 654 K CA 1.793 57.738 56.287 -0.570 0.000 0.933 654 K CB -0.070 31.904 32.500 -0.876 0.000 0.717 654 K HN 0.556 nan 8.250 nan 0.000 0.442 655 E N -0.553 119.577 120.200 -0.118 0.000 2.076 655 E HA -0.131 4.218 4.350 -0.002 0.000 0.190 655 E C 1.666 178.288 176.600 0.038 0.000 0.979 655 E CA 0.798 57.178 56.400 -0.034 0.000 0.807 655 E CB -0.116 29.571 29.700 -0.022 0.000 0.761 655 E HN 0.274 nan 8.360 nan 0.000 0.454 656 F N 1.131 121.052 119.950 -0.048 0.000 2.269 656 F HA -0.143 4.382 4.527 -0.002 0.000 0.301 656 F C 1.583 177.343 175.800 -0.066 0.000 1.082 656 F CA 1.183 59.166 58.000 -0.027 0.000 1.360 656 F CB 0.181 39.196 39.000 0.026 0.000 1.041 656 F HN -0.072 nan 8.300 nan 0.000 0.512 657 L N -0.514 120.728 121.223 0.032 0.000 2.200 657 L HA 0.333 4.672 4.340 -0.002 0.000 0.200 657 L C 0.998 177.832 176.870 -0.060 0.000 1.072 657 L CA 0.428 55.218 54.840 -0.083 0.000 0.787 657 L CB -0.837 41.376 42.059 0.257 0.000 0.957 657 L HN 0.182 nan 8.230 nan 0.000 0.459 658 G N 0.107 108.935 108.800 0.047 0.000 2.911 658 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.686 658 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.686 658 G C -0.400 174.609 174.900 0.183 0.000 1.136 658 G CA -0.332 44.807 45.100 0.066 0.000 0.764 658 G HN 0.027 nan 8.290 nan 0.000 0.626 659 D N 1.321 121.798 120.400 0.128 0.000 2.127 659 D HA -0.137 4.502 4.640 -0.002 0.000 0.190 659 D C 2.478 178.887 176.300 0.182 0.000 1.000 659 D CA 1.983 56.085 54.000 0.169 0.000 0.839 659 D CB -0.026 40.834 40.800 0.100 0.000 0.955 659 D HN 0.703 nan 8.370 nan 0.000 0.446 660 K N -0.520 119.956 120.400 0.127 0.000 2.520 660 K HA -0.095 4.224 4.320 -0.002 0.000 0.197 660 K C 1.558 178.215 176.600 0.094 0.000 1.044 660 K CA 0.669 57.008 56.287 0.087 0.000 0.938 660 K CB -0.579 31.960 32.500 0.065 0.000 0.767 660 K HN 0.244 nan 8.250 nan 0.000 0.481 661 F N -1.033 118.945 119.950 0.048 0.000 2.479 661 F HA 0.134 4.660 4.527 -0.002 0.000 0.280 661 F C 2.148 178.009 175.800 0.101 0.000 0.982 661 F CA -0.396 57.632 58.000 0.048 0.000 1.276 661 F CB -0.234 38.786 39.000 0.032 0.000 1.137 661 F HN -0.057 nan 8.300 nan 0.000 0.660 662 Y N 1.408 121.901 120.300 0.322 0.000 2.081 662 Y HA -0.282 4.267 4.550 -0.002 0.000 0.280 662 Y C 2.389 178.376 175.900 0.145 0.000 1.163 662 Y CA 2.634 60.901 58.100 0.277 0.000 1.135 662 Y CB -1.089 37.488 38.460 0.195 0.000 0.970 662 Y HN 0.083 nan 8.280 nan 0.000 0.498 663 T N 0.450 115.051 114.554 0.078 0.000 2.594 663 T HA -0.312 4.037 4.350 -0.002 0.000 0.266 663 T C 1.923 176.530 174.700 -0.156 0.000 1.070 663 T CA 3.190 65.269 62.100 -0.034 0.000 1.166 663 T CB -1.155 67.745 68.868 0.053 0.000 0.862 663 T HN 0.454 nan 8.240 nan 0.000 0.436 664 V N -0.345 119.477 119.914 -0.153 0.000 2.591 664 V HA 0.028 4.147 4.120 -0.002 0.000 0.249 664 V C 2.324 178.251 176.094 -0.279 0.000 1.053 664 V CA 0.889 63.079 62.300 -0.183 0.000 1.068 664 V CB -0.761 30.945 31.823 -0.194 0.000 0.689 664 V HN 0.326 nan 8.190 nan 0.000 0.462 665 I N 2.329 122.689 120.570 -0.350 0.000 2.286 665 I HA -0.131 4.038 4.170 -0.002 0.000 0.245 665 I C 2.938 178.689 176.117 -0.609 0.000 1.104 665 I CA 2.020 63.083 61.300 -0.394 0.000 1.397 665 I CB -1.079 36.788 38.000 -0.223 0.000 1.072 665 I HN 0.632 nan 8.210 nan 0.000 0.417 666 S N 0.538 115.826 115.700 -0.686 0.000 2.344 666 S HA -0.076 4.393 4.470 -0.002 0.000 0.217 666 S C 1.376 175.722 174.600 -0.424 0.000 1.033 666 S CA 0.812 58.576 58.200 -0.726 0.000 1.017 666 S CB -0.750 62.061 63.200 -0.649 0.000 0.941 666 S HN 0.338 nan 8.310 nan 0.000 0.430 667 S N 2.107 117.631 115.700 -0.292 0.000 3.483 667 S HA 0.592 5.061 4.470 -0.002 0.000 0.274 667 S C 0.018 174.428 174.600 -0.317 0.000 1.289 667 S CA -0.203 57.887 58.200 -0.184 0.000 0.938 667 S CB 0.438 63.643 63.200 0.008 0.000 1.453 667 S HN 0.601 nan 8.310 nan 0.000 0.494 668 L N 2.145 123.054 121.223 -0.523 0.000 1.382 668 L HA 0.297 4.636 4.340 -0.002 0.000 0.119 668 L C 0.934 177.574 176.870 -0.383 0.000 1.393 668 L CA 0.779 55.287 54.840 -0.554 0.000 1.170 668 L CB -0.342 41.553 42.059 -0.274 0.000 2.429 668 L HN 0.182 nan 8.230 nan 0.000 0.470 669 K N 0.355 120.581 120.400 -0.290 0.000 2.504 669 K HA 0.026 4.345 4.320 -0.002 0.000 0.195 669 K C 1.471 177.981 176.600 -0.150 0.000 1.036 669 K CA 1.434 57.613 56.287 -0.180 0.000 0.984 669 K CB -0.236 32.146 32.500 -0.197 0.000 0.788 669 K HN 0.716 nan 8.250 nan 0.000 0.488 670 T N -0.854 113.577 114.554 -0.206 0.000 2.777 670 T HA -0.203 4.146 4.350 -0.002 0.000 0.266 670 T C 2.158 176.808 174.700 -0.083 0.000 1.040 670 T CA 0.989 63.024 62.100 -0.109 0.000 1.141 670 T CB -0.903 67.916 68.868 -0.081 0.000 0.868 670 T HN 0.338 nan 8.240 nan 0.000 0.444 671 c N 2.152 120.651 118.600 -0.168 0.000 2.409 671 c HA 0.081 4.650 4.570 -0.002 0.000 0.288 671 c C 0.963 175.027 174.090 -0.043 0.000 1.395 671 c CA 0.838 57.129 56.329 -0.064 0.000 1.792 671 c CB -1.922 40.538 42.510 -0.084 0.000 1.847 671 c HN 0.741 nan 8.230 nan 0.000 0.534 672 N N -0.505 118.168 118.700 -0.046 0.000 2.969 672 N HA 0.301 5.039 4.740 -0.002 0.000 0.230 672 N C -2.532 172.973 175.510 -0.008 0.000 1.397 672 N CA -0.737 52.301 53.050 -0.020 0.000 0.762 672 N CB 1.148 39.628 38.487 -0.011 0.000 1.495 672 N HN 0.182 nan 8.380 nan 0.000 0.583 673 P HA 0.222 nan 4.420 nan 0.000 0.280 673 P C -0.636 176.675 177.300 0.018 0.000 1.278 673 P CA -0.209 62.899 63.100 0.014 0.000 0.787 673 P CB 1.066 32.777 31.700 0.018 0.000 1.163 674 S N -1.909 113.809 115.700 0.029 0.000 2.567 674 S HA 0.287 4.756 4.470 -0.002 0.000 0.270 674 S C 0.257 174.874 174.600 0.029 0.000 1.152 674 S CA -0.199 58.016 58.200 0.025 0.000 0.835 674 S CB 0.471 63.688 63.200 0.030 0.000 1.115 674 S HN 0.566 nan 8.310 nan 0.000 0.459 675 D N 2.927 123.338 120.400 0.018 0.000 2.605 675 D HA -0.255 4.384 4.640 -0.002 0.000 0.219 675 D C 1.813 178.136 176.300 0.039 0.000 1.132 675 D CA 2.177 56.188 54.000 0.017 0.000 0.968 675 D CB -1.021 39.785 40.800 0.010 0.000 1.330 675 D HN 0.503 nan 8.370 nan 0.000 0.512 676 I N -0.354 120.239 120.570 0.037 0.000 2.113 676 I HA -0.280 3.889 4.170 -0.002 0.000 0.242 676 I C 2.270 178.425 176.117 0.063 0.000 1.057 676 I CA 1.554 62.880 61.300 0.043 0.000 1.314 676 I CB -0.632 37.385 38.000 0.027 0.000 1.022 676 I HN 0.256 nan 8.210 nan 0.000 0.408 677 L N 0.151 121.416 121.223 0.071 0.000 2.265 677 L HA -0.188 4.151 4.340 -0.002 0.000 0.215 677 L C 2.312 179.249 176.870 0.111 0.000 1.117 677 L CA 1.751 56.651 54.840 0.101 0.000 0.782 677 L CB -0.788 41.338 42.059 0.112 0.000 0.914 677 L HN 0.457 nan 8.230 nan 0.000 0.441 678 Q N -1.670 118.187 119.800 0.095 0.000 2.165 678 Q HA -0.105 4.234 4.340 -0.002 0.000 0.197 678 Q C 2.116 178.230 176.000 0.191 0.000 0.952 678 Q CA 1.306 57.172 55.803 0.105 0.000 0.848 678 Q CB -0.170 28.593 28.738 0.042 0.000 0.931 678 Q HN 0.552 nan 8.270 nan 0.000 0.470 679 M N 0.636 120.353 119.600 0.196 0.000 2.062 679 M HA -0.180 4.299 4.480 -0.002 0.000 0.259 679 M C 2.102 178.608 176.300 0.343 0.000 1.076 679 M CA 1.723 57.245 55.300 0.371 0.000 1.122 679 M CB -0.822 31.916 32.600 0.229 0.000 1.312 679 M HN 0.325 nan 8.290 nan 0.000 0.412 680 c N 0.960 119.649 118.600 0.147 0.000 2.391 680 c HA -0.154 4.415 4.570 -0.002 0.000 0.276 680 c C 2.955 177.067 174.090 0.038 0.000 1.217 680 c CA 1.527 57.883 56.329 0.046 0.000 1.766 680 c CB -1.695 40.820 42.510 0.009 0.000 2.046 680 c HN 0.701 nan 8.230 nan 0.000 0.475 681 S N 0.989 116.758 115.700 0.115 0.000 2.383 681 S HA -0.123 4.346 4.470 -0.002 0.000 0.227 681 S C 1.432 176.112 174.600 0.134 0.000 1.026 681 S CA 1.735 60.008 58.200 0.122 0.000 0.981 681 S CB -0.459 62.833 63.200 0.152 0.000 0.818 681 S HN 0.813 nan 8.310 nan 0.000 0.472 682 F N 1.324 121.297 119.950 0.038 0.000 2.558 682 F HA 0.256 4.782 4.527 -0.002 0.000 0.298 682 F C 1.395 177.221 175.800 0.044 0.000 1.119 682 F CA 0.553 58.575 58.000 0.037 0.000 1.451 682 F CB -0.526 38.490 39.000 0.027 0.000 1.091 682 F HN 0.037 nan 8.300 nan 0.000 0.563 683 L N 0.595 121.394 121.223 -0.707 0.000 2.395 683 L HA -0.017 4.322 4.340 -0.002 0.000 0.218 683 L C 2.482 179.196 176.870 -0.260 0.000 1.130 683 L CA 1.146 55.593 54.840 -0.655 0.000 0.826 683 L CB -0.627 41.137 42.059 -0.491 0.000 0.941 683 L HN 0.277 nan 8.230 nan 0.000 0.451 684 E N 1.217 121.337 120.200 -0.135 0.000 2.072 684 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 684 E C 1.496 178.079 176.600 -0.029 0.000 0.985 684 E CA 1.232 57.607 56.400 -0.042 0.000 0.801 684 E CB -0.191 29.517 29.700 0.012 0.000 0.750 684 E HN 0.198 nan 8.360 nan 0.000 0.452 685 G N 1.214 109.997 108.800 -0.028 0.000 3.860 685 G HA2 0.172 4.131 3.960 -0.002 0.000 0.269 685 G HA3 0.172 4.131 3.960 -0.002 0.000 0.269 685 G C -0.194 174.690 174.900 -0.027 0.000 1.112 685 G CA -0.565 44.533 45.100 -0.003 0.000 1.674 685 G HN 0.042 nan 8.290 nan 0.000 0.628 686 K N 0.000 120.366 120.400 -0.056 0.000 2.780 686 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 686 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 686 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 686 K HN 0.000 nan 8.250 nan 0.000 0.543