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 1n15_1_A DATA FIRST_RESID 6 DATA SEQUENCE AAEQYQGAAS AVDPAHVVRT NGAPDMSESE FNEAKQIYFQ RCAGCHGVLR DATA SEQUENCE KGATGKPLTP DITQQRGQQY LEALITYGTP LGMPNWGSSG ELSKEQITLM DATA SEQUENCE AKYIQHTPPQ PPEWGMPEMR ESWKVLVKPE DRPKKQLNDL DLPNLFSVTL DATA SEQUENCE RDAGQIALVD GDSKKIVKVI DTGYAVHISR MSASGRYLLV IGRDARIDMI DATA SEQUENCE DLWAKEPTKV AEIKIGIEAR SVESSKFKGY EDRYTIAGAY WPPQFAIMDG DATA SEQUENCE ETLEPKQIVS TRGMTVDTQT YHPEPRVAAI IASHEHPEFI VNVKETGKVL DATA SEQUENCE LVNYKDIDNL TVTSIGAAPF LHDGGWDSSH RYFMTAANNS NKVAVIDSKD DATA SEQUENCE RRLSALVDVG KTPHPGRGAN FVHPKYGPVW STSHLGDGSI SLIGTDPKNH DATA SEQUENCE PQYAWKKVAE LQGQGGGSLF IKTHPKSSHL YVDTTFNPDA RISQSVAVFD DATA SEQUENCE LKNLDAKYQV LPIAEWADLG EGAKRVVQPE YNKRGDEVWF SVWNGKNDSS DATA SEQUENCE ALVVVDDKTL KLKAVVKDPR LITPTGKFNV YNTQHDVY 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.621 177.584 0.062 0.000 1.274 6 A CA 0.000 52.053 52.037 0.028 0.000 0.836 6 A CB 0.000 19.001 19.000 0.001 0.000 0.831 7 A N 0.570 123.425 122.820 0.059 0.000 2.014 7 A HA 0.038 4.259 4.320 -0.164 0.000 0.218 7 A C 1.554 179.215 177.584 0.129 0.000 1.163 7 A CA 1.732 53.837 52.037 0.114 0.000 0.652 7 A CB -0.520 18.524 19.000 0.074 0.000 0.808 7 A HN 0.619 nan 8.150 nan 0.000 0.449 8 E N -0.541 119.703 120.200 0.073 0.000 2.274 8 E HA -0.130 4.122 4.350 -0.164 0.000 0.194 8 E C 1.680 178.307 176.600 0.046 0.000 0.996 8 E CA 0.760 57.188 56.400 0.047 0.000 0.840 8 E CB 0.003 29.720 29.700 0.028 0.000 0.772 8 E HN 0.536 nan 8.360 nan 0.000 0.491 9 Q N -0.689 119.152 119.800 0.068 0.000 2.339 9 Q HA -0.049 4.193 4.340 -0.164 0.000 0.205 9 Q C 1.677 177.733 176.000 0.093 0.000 0.925 9 Q CA 0.526 56.365 55.803 0.060 0.000 0.898 9 Q CB -0.165 28.606 28.738 0.054 0.000 1.013 9 Q HN 0.360 nan 8.270 nan 0.000 0.504 10 Y N 2.214 122.509 120.300 -0.008 0.000 2.163 10 Y HA -0.131 4.320 4.550 -0.164 0.000 0.288 10 Y C 1.093 176.988 175.900 -0.009 0.000 1.136 10 Y CA 1.656 59.751 58.100 -0.008 0.000 1.147 10 Y CB 0.139 38.594 38.460 -0.008 0.000 0.987 10 Y HN 0.064 nan 8.280 nan 0.000 0.509 11 Q N -0.453 119.264 119.800 -0.138 0.000 2.217 11 Q HA 0.227 4.469 4.340 -0.164 0.000 0.226 11 Q C 1.332 177.266 176.000 -0.110 0.000 0.875 11 Q CA 0.279 55.950 55.803 -0.219 0.000 0.974 11 Q CB 0.303 28.968 28.738 -0.122 0.000 1.079 11 Q HN 0.547 nan 8.270 nan 0.000 0.463 12 G N -0.217 108.537 108.800 -0.077 0.000 3.088 12 G HA2 0.325 4.187 3.960 -0.164 0.000 0.217 12 G HA3 0.325 4.187 3.960 -0.164 0.000 0.217 12 G C 0.501 175.371 174.900 -0.050 0.000 1.159 12 G CA 0.136 45.209 45.100 -0.046 0.000 0.760 12 G HN 0.392 nan 8.290 nan 0.000 0.550 13 A N 0.299 123.077 122.820 -0.070 0.000 2.296 13 A HA 0.750 4.972 4.320 -0.164 0.000 0.264 13 A C 0.845 178.396 177.584 -0.055 0.000 1.097 13 A CA 0.263 52.265 52.037 -0.058 0.000 0.811 13 A CB 0.249 19.210 19.000 -0.065 0.000 1.072 13 A HN 0.891 nan 8.150 nan 0.000 0.495 14 A N 0.465 123.257 122.820 -0.046 0.000 2.407 14 A HA 0.501 4.722 4.320 -0.164 0.000 0.248 14 A C 0.833 178.389 177.584 -0.047 0.000 1.082 14 A CA 0.494 52.505 52.037 -0.043 0.000 0.785 14 A CB -0.145 18.833 19.000 -0.038 0.000 1.020 14 A HN 1.535 nan 8.150 nan 0.000 0.489 15 S N 1.010 116.683 115.700 -0.045 0.000 2.572 15 S HA 0.345 4.717 4.470 -0.164 0.000 0.279 15 S C 1.286 175.862 174.600 -0.040 0.000 1.341 15 S CA -0.013 58.160 58.200 -0.044 0.000 1.043 15 S CB 0.729 63.905 63.200 -0.040 0.000 0.887 15 S HN 1.503 nan 8.310 nan 0.000 0.516 16 A N 4.317 127.115 122.820 -0.037 0.000 2.168 16 A HA 0.208 4.430 4.320 -0.164 0.000 0.215 16 A C 0.735 178.304 177.584 -0.025 0.000 1.152 16 A CA 0.250 52.269 52.037 -0.030 0.000 0.716 16 A CB -0.408 18.576 19.000 -0.026 0.000 0.794 16 A HN 0.694 nan 8.150 nan 0.000 0.465 17 V N 1.856 121.755 119.914 -0.026 0.000 2.521 17 V HA 0.066 4.088 4.120 -0.164 0.000 0.286 17 V C -0.017 176.053 176.094 -0.039 0.000 1.034 17 V CA -0.345 61.943 62.300 -0.019 0.000 1.045 17 V CB 0.948 32.760 31.823 -0.017 0.000 0.974 17 V HN 0.439 nan 8.190 nan 0.000 0.480 18 D N 6.946 127.314 120.400 -0.054 0.000 2.325 18 D HA 0.236 4.778 4.640 -0.164 0.000 0.251 18 D C -1.468 174.747 176.300 -0.143 0.000 1.196 18 D CA -2.014 51.900 54.000 -0.142 0.000 0.866 18 D CB 1.818 42.447 40.800 -0.285 0.000 1.101 18 D HN 0.223 nan 8.370 nan 0.000 0.476 19 P HA -0.125 nan 4.420 nan 0.000 0.217 19 P C 0.844 178.093 177.300 -0.086 0.000 1.148 19 P CA 1.227 64.281 63.100 -0.077 0.000 0.828 19 P CB 0.195 31.856 31.700 -0.065 0.000 0.783 20 A N -1.114 121.604 122.820 -0.170 0.000 2.121 20 A HA -0.177 4.045 4.320 -0.164 0.000 0.218 20 A C 1.406 178.985 177.584 -0.009 0.000 1.154 20 A CA 1.380 53.332 52.037 -0.142 0.000 0.679 20 A CB -1.145 17.724 19.000 -0.219 0.000 0.795 20 A HN 0.250 nan 8.150 nan 0.000 0.458 21 H N -1.424 117.637 119.070 -0.014 0.000 2.652 21 H HA 0.282 4.740 4.556 -0.164 0.000 0.274 21 H C -0.272 175.047 175.328 -0.015 0.000 1.021 21 H CA -0.344 55.695 56.048 -0.014 0.000 1.187 21 H CB -0.113 29.641 29.762 -0.014 0.000 1.505 21 H HN 0.169 nan 8.280 nan 0.000 0.530 22 V N 3.239 123.200 119.914 0.079 0.000 2.368 22 V HA 0.174 4.195 4.120 -0.164 0.000 0.266 22 V C 0.556 176.666 176.094 0.027 0.000 1.045 22 V CA -0.873 61.451 62.300 0.039 0.000 0.899 22 V CB 1.183 33.014 31.823 0.014 0.000 1.006 22 V HN 0.100 nan 8.190 nan 0.000 0.470 23 V N 3.275 123.203 119.914 0.023 0.000 2.472 23 V HA 0.628 4.650 4.120 -0.164 0.000 0.290 23 V C 0.089 176.185 176.094 0.003 0.000 1.037 23 V CA -0.935 61.372 62.300 0.012 0.000 0.908 23 V CB 1.446 33.275 31.823 0.010 0.000 0.985 23 V HN 0.893 nan 8.190 nan 0.000 0.454 24 R N 2.961 123.460 120.500 -0.002 0.000 2.390 24 R HA 0.484 4.725 4.340 -0.164 0.000 0.291 24 R C -0.559 175.733 176.300 -0.012 0.000 1.070 24 R CA -0.174 55.922 56.100 -0.007 0.000 1.014 24 R CB 1.073 31.368 30.300 -0.008 0.000 1.007 24 R HN 0.932 nan 8.270 nan 0.000 0.466 25 T N 4.303 118.848 114.554 -0.015 0.000 2.758 25 T HA 0.396 4.648 4.350 -0.164 0.000 0.285 25 T C -0.605 174.074 174.700 -0.033 0.000 0.981 25 T CA -0.631 61.455 62.100 -0.024 0.000 0.965 25 T CB 0.876 69.731 68.868 -0.021 0.000 0.927 25 T HN 0.671 nan 8.240 nan 0.000 0.448 26 N N 0.590 119.259 118.700 -0.050 0.000 3.467 26 N HA 0.420 5.062 4.740 -0.164 0.000 0.280 26 N C 0.052 175.513 175.510 -0.082 0.000 1.352 26 N CA 0.599 53.603 53.050 -0.077 0.000 0.801 26 N CB 0.356 38.811 38.487 -0.053 0.000 1.627 26 N HN 0.861 nan 8.380 nan 0.000 0.397 27 G N -1.009 107.732 108.800 -0.097 0.000 2.148 27 G HA2 0.326 4.188 3.960 -0.164 0.000 0.157 27 G HA3 0.326 4.188 3.960 -0.164 0.000 0.157 27 G C -0.068 174.763 174.900 -0.116 0.000 1.012 27 G CA 0.576 45.627 45.100 -0.082 0.000 0.677 27 G HN 0.927 nan 8.290 nan 0.000 0.506 28 A N 0.162 122.860 122.820 -0.204 0.000 2.302 28 A HA 0.815 5.037 4.320 -0.164 0.000 0.285 28 A C -2.027 175.426 177.584 -0.219 0.000 1.105 28 A CA -1.297 50.543 52.037 -0.329 0.000 0.816 28 A CB 0.393 18.910 19.000 -0.805 0.000 1.067 28 A HN 0.100 nan 8.150 nan 0.000 0.489 29 P HA 0.112 nan 4.420 nan 0.000 0.265 29 P C -0.920 176.470 177.300 0.150 0.000 1.222 29 P CA 0.050 63.165 63.100 0.026 0.000 0.767 29 P CB 0.288 32.024 31.700 0.059 0.000 0.801 30 D N 4.518 124.989 120.400 0.118 0.000 2.493 30 D HA 0.092 4.634 4.640 -0.164 0.000 0.240 30 D C 0.532 176.926 176.300 0.157 0.000 1.142 30 D CA 0.986 55.077 54.000 0.152 0.000 0.872 30 D CB 0.233 41.081 40.800 0.081 0.000 1.173 30 D HN 0.331 nan 8.370 nan 0.000 0.467 31 M N -0.792 118.903 119.600 0.158 0.000 2.324 31 M HA 0.362 4.744 4.480 -0.164 0.000 0.288 31 M C -0.097 176.248 176.300 0.075 0.000 1.097 31 M CA -1.015 54.359 55.300 0.123 0.000 0.928 31 M CB 2.071 34.776 32.600 0.175 0.000 1.648 31 M HN 0.183 nan 8.290 nan 0.000 0.460 32 S N 0.617 116.355 115.700 0.064 0.000 2.612 32 S HA 0.068 4.440 4.470 -0.164 0.000 0.253 32 S C 0.790 175.425 174.600 0.058 0.000 1.346 32 S CA 0.418 58.643 58.200 0.041 0.000 0.976 32 S CB 0.950 64.170 63.200 0.034 0.000 0.949 32 S HN 0.960 nan 8.310 nan 0.000 0.584 33 E N 0.447 120.668 120.200 0.034 0.000 2.072 33 E HA -0.170 4.082 4.350 -0.164 0.000 0.191 33 E C 2.125 178.784 176.600 0.097 0.000 0.985 33 E CA 1.414 57.847 56.400 0.055 0.000 0.801 33 E CB -0.328 29.383 29.700 0.019 0.000 0.750 33 E HN 0.835 nan 8.360 nan 0.000 0.452 34 S N 0.064 115.800 115.700 0.060 0.000 2.402 34 S HA -0.125 4.247 4.470 -0.164 0.000 0.229 34 S C 1.717 176.343 174.600 0.044 0.000 1.021 34 S CA 0.986 59.213 58.200 0.045 0.000 0.974 34 S CB -0.175 63.040 63.200 0.025 0.000 0.800 34 S HN 0.297 nan 8.310 nan 0.000 0.484 35 E N 0.049 120.286 120.200 0.061 0.000 2.107 35 E HA 0.014 4.266 4.350 -0.164 0.000 0.191 35 E C 1.678 178.315 176.600 0.061 0.000 0.982 35 E CA 0.955 57.385 56.400 0.050 0.000 0.809 35 E CB -0.244 29.495 29.700 0.064 0.000 0.756 35 E HN 0.673 nan 8.360 nan 0.000 0.459 36 F N 2.187 122.120 119.950 -0.028 0.000 2.206 36 F HA -0.063 4.366 4.527 -0.164 0.000 0.298 36 F C 1.762 177.537 175.800 -0.043 0.000 1.090 36 F CA 1.014 59.007 58.000 -0.011 0.000 1.323 36 F CB 0.136 39.116 39.000 -0.034 0.000 1.028 36 F HN -0.102 nan 8.300 nan 0.000 0.492 37 N N 0.491 119.249 118.700 0.097 0.000 2.300 37 N HA -0.154 4.488 4.740 -0.164 0.000 0.179 37 N C 1.809 177.246 175.510 -0.122 0.000 1.016 37 N CA 1.146 54.196 53.050 -0.001 0.000 0.876 37 N CB -0.443 38.086 38.487 0.070 0.000 0.979 37 N HN 0.525 nan 8.380 nan 0.000 0.432 38 E N 0.695 120.828 120.200 -0.113 0.000 2.106 38 E HA -0.039 4.213 4.350 -0.164 0.000 0.192 38 E C 1.698 178.155 176.600 -0.238 0.000 0.984 38 E CA 0.852 57.173 56.400 -0.130 0.000 0.806 38 E CB 0.075 29.726 29.700 -0.082 0.000 0.750 38 E HN 0.291 nan 8.360 nan 0.000 0.458 39 A N 1.400 124.001 122.820 -0.365 0.000 1.929 39 A HA -0.148 4.073 4.320 -0.164 0.000 0.216 39 A C 2.091 179.111 177.584 -0.939 0.000 1.176 39 A CA 1.424 53.108 52.037 -0.588 0.000 0.628 39 A CB -0.374 18.262 19.000 -0.607 0.000 0.816 39 A HN 0.162 nan 8.150 nan 0.000 0.444 40 K N -0.439 119.349 120.400 -1.019 0.000 2.097 40 K HA -0.192 4.030 4.320 -0.164 0.000 0.206 40 K C 2.231 178.739 176.600 -0.154 0.000 1.049 40 K CA 1.562 57.400 56.287 -0.748 0.000 0.933 40 K CB -0.158 32.093 32.500 -0.416 0.000 0.717 40 K HN 0.625 nan 8.250 nan 0.000 0.442 41 Q N 0.538 120.244 119.800 -0.156 0.000 2.119 41 Q HA -0.111 4.131 4.340 -0.164 0.000 0.201 41 Q C 1.980 177.947 176.000 -0.054 0.000 0.972 41 Q CA 1.240 57.019 55.803 -0.040 0.000 0.847 41 Q CB 0.035 28.734 28.738 -0.065 0.000 0.903 41 Q HN 0.408 nan 8.270 nan 0.000 0.433 42 I N -0.086 120.386 120.570 -0.164 0.000 2.394 42 I HA -0.240 3.832 4.170 -0.164 0.000 0.251 42 I C 2.063 178.037 176.117 -0.238 0.000 1.136 42 I CA 0.826 62.004 61.300 -0.203 0.000 1.425 42 I CB -0.302 37.542 38.000 -0.260 0.000 1.079 42 I HN 0.287 nan 8.210 nan 0.000 0.425 43 Y N 1.087 121.170 120.300 -0.362 0.000 2.200 43 Y HA -0.222 4.230 4.550 -0.164 0.000 0.290 43 Y C 2.076 177.733 175.900 -0.405 0.000 1.137 43 Y CA 1.685 59.535 58.100 -0.417 0.000 1.163 43 Y CB -0.220 37.952 38.460 -0.480 0.000 0.988 43 Y HN -0.031 nan 8.280 nan 0.000 0.518 44 F N -0.168 119.760 119.950 -0.035 0.000 2.416 44 F HA -0.051 4.378 4.527 -0.164 0.000 0.296 44 F C 2.376 178.122 175.800 -0.090 0.000 1.099 44 F CA 1.018 58.990 58.000 -0.046 0.000 1.427 44 F CB -0.321 38.695 39.000 0.026 0.000 1.079 44 F HN 0.042 nan 8.300 nan 0.000 0.536 45 Q N -0.371 119.452 119.800 0.038 0.000 2.187 45 Q HA -0.031 4.211 4.340 -0.164 0.000 0.199 45 Q C 1.897 177.870 176.000 -0.046 0.000 0.957 45 Q CA 0.916 56.724 55.803 0.009 0.000 0.857 45 Q CB 0.211 28.944 28.738 -0.008 0.000 0.929 45 Q HN 0.285 nan 8.270 nan 0.000 0.453 46 R N -1.759 118.632 120.500 -0.183 0.000 2.310 46 R HA 0.179 4.421 4.340 -0.164 0.000 0.199 46 R C 1.806 177.941 176.300 -0.275 0.000 0.891 46 R CA 0.528 56.491 56.100 -0.230 0.000 1.060 46 R CB 0.198 30.188 30.300 -0.516 0.000 1.188 46 R HN 0.244 nan 8.270 nan 0.000 0.607 47 C N 0.407 119.399 119.300 -0.512 0.000 2.469 47 C HA 0.368 4.730 4.460 -0.164 0.000 0.309 47 C C 2.778 177.433 174.990 -0.558 0.000 1.385 47 C CA 0.345 59.014 59.018 -0.581 0.000 1.890 47 C CB -0.448 26.686 27.740 -1.010 0.000 2.245 47 C HN 0.463 nan 8.230 nan 0.000 0.530 48 A N 1.848 124.142 122.820 -0.877 0.000 1.940 48 A HA -0.086 4.136 4.320 -0.164 0.000 0.221 48 A C 2.346 179.881 177.584 -0.082 0.000 1.190 48 A CA 2.506 54.272 52.037 -0.451 0.000 0.647 48 A CB -1.507 17.299 19.000 -0.323 0.000 0.821 48 A HN 0.607 nan 8.150 nan 0.000 0.457 49 G N -1.277 107.504 108.800 -0.030 0.000 2.505 49 G HA2 -0.349 3.512 3.960 -0.164 0.000 0.220 49 G HA3 -0.349 3.512 3.960 -0.164 0.000 0.220 49 G C 1.571 176.500 174.900 0.049 0.000 1.145 49 G CA 1.526 46.666 45.100 0.068 0.000 0.761 49 G HN 0.573 nan 8.290 nan 0.000 0.571 50 C N -1.229 118.069 119.300 -0.004 0.000 2.568 50 C HA 0.225 4.586 4.460 -0.164 0.000 0.284 50 C C 2.428 177.363 174.990 -0.091 0.000 1.338 50 C CA 0.453 59.426 59.018 -0.074 0.000 1.724 50 C CB -0.891 26.753 27.740 -0.160 0.000 2.131 50 C HN 0.512 nan 8.230 nan 0.000 0.513 51 H N 0.716 119.783 119.070 -0.004 0.000 2.495 51 H HA 0.201 4.659 4.556 -0.163 0.000 0.287 51 H C 1.512 176.900 175.328 0.100 0.000 1.033 51 H CA 1.504 57.587 56.048 0.058 0.000 1.307 51 H CB -0.346 29.463 29.762 0.077 0.000 1.401 51 H HN 0.620 nan 8.280 nan 0.000 0.555 52 G N -0.301 108.605 108.800 0.176 0.000 2.756 52 G HA2 -0.255 3.607 3.960 -0.164 0.000 0.678 52 G HA3 -0.255 3.607 3.960 -0.164 0.000 0.678 52 G C 0.898 175.906 174.900 0.180 0.000 1.349 52 G CA -0.155 45.046 45.100 0.167 0.000 0.847 52 G HN 0.126 nan 8.290 nan 0.000 0.548 53 V N 0.336 120.316 119.914 0.110 0.000 2.295 53 V HA -0.077 3.945 4.120 -0.164 0.000 0.246 53 V C 2.594 178.657 176.094 -0.051 0.000 1.049 53 V CA 2.524 64.825 62.300 0.001 0.000 1.024 53 V CB -0.554 31.024 31.823 -0.408 0.000 0.648 53 V HN 0.499 nan 8.190 nan 0.000 0.447 54 L N -0.625 120.594 121.223 -0.008 0.000 2.653 54 L HA 0.288 4.530 4.340 -0.164 0.000 0.231 54 L C 0.889 177.765 176.870 0.010 0.000 1.153 54 L CA 0.036 54.874 54.840 -0.003 0.000 0.933 54 L CB -0.216 41.882 42.059 0.065 0.000 1.175 54 L HN 0.295 nan 8.230 nan 0.000 0.473 55 R N 0.075 120.618 120.500 0.073 0.000 3.531 55 R HA -0.198 4.044 4.340 -0.164 0.000 0.280 55 R C 0.175 176.561 176.300 0.143 0.000 1.130 55 R CA 0.631 56.813 56.100 0.137 0.000 0.757 55 R CB -1.903 28.409 30.300 0.020 0.000 1.218 55 R HN 0.370 nan 8.270 nan 0.000 0.454 56 K N -1.024 119.459 120.400 0.138 0.000 2.592 56 K HA 0.149 4.371 4.320 -0.164 0.000 0.203 56 K C 1.355 178.111 176.600 0.260 0.000 1.070 56 K CA 0.406 56.762 56.287 0.114 0.000 1.062 56 K CB 1.384 33.816 32.500 -0.113 0.000 0.814 56 K HN 0.312 nan 8.250 nan 0.000 0.502 57 G N 0.557 109.500 108.800 0.239 0.000 2.744 57 G HA2 0.146 4.008 3.960 -0.164 0.000 0.211 57 G HA3 0.146 4.008 3.960 -0.164 0.000 0.211 57 G C 0.527 175.549 174.900 0.204 0.000 1.146 57 G CA 0.097 45.334 45.100 0.228 0.000 0.787 57 G HN 0.288 nan 8.290 nan 0.000 0.534 58 A N 0.350 123.215 122.820 0.075 0.000 2.256 58 A HA 0.683 4.905 4.320 -0.164 0.000 0.318 58 A C 0.852 178.460 177.584 0.039 0.000 1.103 58 A CA 0.226 52.213 52.037 -0.083 0.000 0.860 58 A CB 0.294 19.035 19.000 -0.431 0.000 1.182 58 A HN 0.429 nan 8.150 nan 0.000 0.501 59 T N -1.376 113.126 114.554 -0.087 0.000 2.726 59 T HA 0.551 4.803 4.350 -0.164 0.000 0.294 59 T C 0.908 175.630 174.700 0.037 0.000 1.013 59 T CA 0.474 62.569 62.100 -0.009 0.000 0.996 59 T CB 0.336 69.125 68.868 -0.131 0.000 1.016 59 T HN 2.638 nan 8.240 nan 0.000 0.529 60 G N 0.757 109.595 108.800 0.063 0.000 2.693 60 G HA2 -0.157 3.705 3.960 -0.164 0.000 0.226 60 G HA3 -0.157 3.705 3.960 -0.164 0.000 0.226 60 G C -0.675 174.279 174.900 0.090 0.000 1.354 60 G CA -0.341 44.802 45.100 0.072 0.000 0.873 60 G HN 0.981 nan 8.290 nan 0.000 0.562 61 K N 1.681 122.134 120.400 0.089 0.000 2.326 61 K HA 0.393 4.614 4.320 -0.164 0.000 0.275 61 K C -1.923 174.742 176.600 0.108 0.000 1.018 61 K CA -0.869 55.465 56.287 0.078 0.000 0.962 61 K CB 0.751 33.279 32.500 0.048 0.000 0.953 61 K HN 0.387 nan 8.250 nan 0.000 0.475 62 P HA 0.055 nan 4.420 nan 0.000 0.272 62 P C -0.175 177.165 177.300 0.067 0.000 1.230 62 P CA -0.145 63.012 63.100 0.096 0.000 0.788 62 P CB 0.505 32.231 31.700 0.043 0.000 0.949 63 L N 0.630 121.889 121.223 0.062 0.000 2.888 63 L HA 0.148 4.390 4.340 -0.164 0.000 0.237 63 L C 0.877 177.713 176.870 -0.056 0.000 1.288 63 L CA -0.220 54.612 54.840 -0.012 0.000 1.110 63 L CB -1.172 40.844 42.059 -0.072 0.000 1.441 63 L HN 0.400 nan 8.230 nan 0.000 0.474 64 T N -3.687 110.843 114.554 -0.040 0.000 2.909 64 T HA 0.247 4.499 4.350 -0.164 0.000 0.289 64 T C -1.414 173.248 174.700 -0.062 0.000 1.005 64 T CA -1.872 60.193 62.100 -0.059 0.000 1.084 64 T CB 1.417 70.260 68.868 -0.041 0.000 0.975 64 T HN -0.055 nan 8.240 nan 0.000 0.509 65 P HA -0.219 nan 4.420 nan 0.000 0.217 65 P C 1.124 178.387 177.300 -0.062 0.000 1.148 65 P CA 1.464 64.519 63.100 -0.075 0.000 0.834 65 P CB 0.039 31.690 31.700 -0.081 0.000 0.783 66 D N -0.015 120.354 120.400 -0.050 0.000 2.117 66 D HA -0.160 4.382 4.640 -0.164 0.000 0.197 66 D C 1.930 178.200 176.300 -0.051 0.000 0.987 66 D CA 1.064 55.037 54.000 -0.045 0.000 0.829 66 D CB -1.093 39.686 40.800 -0.035 0.000 0.961 66 D HN 0.175 nan 8.370 nan 0.000 0.460 67 I N 1.284 121.825 120.570 -0.049 0.000 2.277 67 I HA -0.166 3.906 4.170 -0.164 0.000 0.243 67 I C 2.711 178.783 176.117 -0.074 0.000 1.094 67 I CA 1.631 62.896 61.300 -0.058 0.000 1.393 67 I CB -0.801 37.175 38.000 -0.041 0.000 1.078 67 I HN 0.196 nan 8.210 nan 0.000 0.417 68 T N -1.685 112.833 114.554 -0.060 0.000 2.788 68 T HA -0.223 4.028 4.350 -0.164 0.000 0.268 68 T C 1.766 176.433 174.700 -0.055 0.000 1.044 68 T CA 1.225 63.293 62.100 -0.052 0.000 1.139 68 T CB -0.531 68.311 68.868 -0.044 0.000 0.867 68 T HN 0.398 nan 8.240 nan 0.000 0.454 69 Q N 0.501 120.264 119.800 -0.062 0.000 2.230 69 Q HA -0.053 4.189 4.340 -0.164 0.000 0.202 69 Q C 2.507 178.473 176.000 -0.057 0.000 0.963 69 Q CA 1.051 56.820 55.803 -0.058 0.000 0.866 69 Q CB -0.178 28.521 28.738 -0.065 0.000 0.931 69 Q HN 0.710 nan 8.270 nan 0.000 0.452 70 Q N 0.484 120.241 119.800 -0.072 0.000 2.083 70 Q HA -0.137 4.105 4.340 -0.164 0.000 0.198 70 Q C 1.959 177.889 176.000 -0.116 0.000 0.969 70 Q CA 0.804 56.558 55.803 -0.083 0.000 0.838 70 Q CB 0.275 28.960 28.738 -0.088 0.000 0.900 70 Q HN 0.157 nan 8.270 nan 0.000 0.436 71 R N -0.088 120.312 120.500 -0.167 0.000 2.075 71 R HA 0.067 4.309 4.340 -0.164 0.000 0.232 71 R C 0.940 177.200 176.300 -0.066 0.000 1.126 71 R CA 1.144 57.076 56.100 -0.279 0.000 0.963 71 R CB -0.758 29.299 30.300 -0.405 0.000 0.858 71 R HN 0.417 nan 8.270 nan 0.000 0.435 72 G N 0.088 108.883 108.800 -0.010 0.000 2.662 72 G HA2 -0.240 3.622 3.960 -0.164 0.000 0.686 72 G HA3 -0.240 3.622 3.960 -0.164 0.000 0.686 72 G C 0.223 175.172 174.900 0.083 0.000 1.271 72 G CA 0.073 45.196 45.100 0.038 0.000 0.816 72 G HN 0.185 nan 8.290 nan 0.000 0.608 73 Q N -0.285 119.553 119.800 0.064 0.000 2.061 73 Q HA -0.140 4.102 4.340 -0.164 0.000 0.204 73 Q C 2.661 178.716 176.000 0.091 0.000 0.984 73 Q CA 3.039 58.884 55.803 0.069 0.000 0.846 73 Q CB -0.172 28.596 28.738 0.050 0.000 0.902 73 Q HN 0.610 nan 8.270 nan 0.000 0.421 74 Q N -1.134 118.724 119.800 0.096 0.000 2.119 74 Q HA -0.152 4.090 4.340 -0.164 0.000 0.201 74 Q C 1.925 177.998 176.000 0.122 0.000 0.972 74 Q CA 1.430 57.290 55.803 0.095 0.000 0.847 74 Q CB -0.616 28.169 28.738 0.080 0.000 0.903 74 Q HN 0.559 nan 8.270 nan 0.000 0.433 75 Y N 1.365 121.690 120.300 0.043 0.000 2.145 75 Y HA -0.182 4.270 4.550 -0.164 0.000 0.286 75 Y C 2.040 177.976 175.900 0.060 0.000 1.145 75 Y CA 1.279 59.409 58.100 0.050 0.000 1.148 75 Y CB -0.349 38.133 38.460 0.037 0.000 0.981 75 Y HN -0.004 nan 8.280 nan 0.000 0.507 76 L N -0.082 121.336 121.223 0.325 0.000 2.017 76 L HA -0.217 4.025 4.340 -0.164 0.000 0.208 76 L C 2.445 179.377 176.870 0.103 0.000 1.073 76 L CA 1.830 56.804 54.840 0.223 0.000 0.745 76 L CB -0.653 41.501 42.059 0.159 0.000 0.894 76 L HN 0.236 nan 8.230 nan 0.000 0.432 77 E N 0.109 120.355 120.200 0.078 0.000 2.118 77 E HA -0.237 4.014 4.350 -0.164 0.000 0.195 77 E C 2.266 178.880 176.600 0.024 0.000 0.992 77 E CA 1.233 57.657 56.400 0.041 0.000 0.804 77 E CB -0.121 29.603 29.700 0.040 0.000 0.741 77 E HN 0.517 nan 8.360 nan 0.000 0.458 78 A N 0.935 123.780 122.820 0.041 0.000 1.929 78 A HA -0.101 4.120 4.320 -0.164 0.000 0.216 78 A C 2.127 179.777 177.584 0.111 0.000 1.176 78 A CA 0.670 52.779 52.037 0.119 0.000 0.628 78 A CB -0.452 18.599 19.000 0.085 0.000 0.816 78 A HN 0.211 nan 8.150 nan 0.000 0.444 79 L N -0.427 120.785 121.223 -0.019 0.000 2.056 79 L HA -0.100 4.141 4.340 -0.164 0.000 0.207 79 L C 2.340 179.268 176.870 0.096 0.000 1.078 79 L CA 1.368 56.218 54.840 0.015 0.000 0.749 79 L CB -0.206 41.859 42.059 0.011 0.000 0.901 79 L HN 0.412 nan 8.230 nan 0.000 0.433 80 I N -1.028 119.599 120.570 0.095 0.000 2.226 80 I HA -0.291 3.781 4.170 -0.164 0.000 0.245 80 I C 2.290 178.481 176.117 0.123 0.000 1.100 80 I CA 1.567 62.960 61.300 0.155 0.000 1.374 80 I CB -0.482 37.566 38.000 0.081 0.000 1.057 80 I HN 0.263 nan 8.210 nan 0.000 0.413 81 T N -0.253 114.264 114.554 -0.062 0.000 2.708 81 T HA -0.190 4.062 4.350 -0.164 0.000 0.266 81 T C 1.381 175.798 174.700 -0.472 0.000 1.037 81 T CA 1.731 63.631 62.100 -0.333 0.000 1.146 81 T CB -0.257 68.215 68.868 -0.660 0.000 0.865 81 T HN 0.312 nan 8.240 nan 0.000 0.435 82 Y N 0.389 120.697 120.300 0.014 0.000 2.442 82 Y HA 0.441 4.893 4.550 -0.164 0.000 0.250 82 Y C 1.742 177.625 175.900 -0.028 0.000 1.113 82 Y CA -0.174 57.914 58.100 -0.019 0.000 1.273 82 Y CB -0.107 38.332 38.460 -0.035 0.000 1.138 82 Y HN 0.391 nan 8.280 nan 0.000 0.522 83 G N 0.945 109.810 108.800 0.109 0.000 2.601 83 G HA2 -0.104 3.758 3.960 -0.164 0.000 0.252 83 G HA3 -0.104 3.758 3.960 -0.164 0.000 0.252 83 G C -0.113 174.827 174.900 0.068 0.000 1.294 83 G CA -0.020 45.122 45.100 0.070 0.000 0.912 83 G HN 0.623 nan 8.290 nan 0.000 0.574 84 T N -3.064 111.513 114.554 0.038 0.000 2.843 84 T HA 0.771 5.023 4.350 -0.164 0.000 0.302 84 T C -2.002 172.700 174.700 0.002 0.000 1.232 84 T CA -0.101 62.016 62.100 0.028 0.000 1.009 84 T CB 2.630 71.523 68.868 0.043 0.000 1.254 84 T HN 0.767 nan 8.240 nan 0.000 0.504 85 P HA 0.270 nan 4.420 nan 0.000 0.249 85 P C 0.721 178.009 177.300 -0.020 0.000 1.229 85 P CA 0.064 63.155 63.100 -0.015 0.000 0.788 85 P CB 0.060 31.752 31.700 -0.013 0.000 1.072 86 L N -0.769 120.446 121.223 -0.014 0.000 2.728 86 L HA 0.386 4.628 4.340 -0.164 0.000 0.235 86 L C 1.311 178.156 176.870 -0.042 0.000 1.197 86 L CA 0.478 55.304 54.840 -0.023 0.000 0.992 86 L CB -0.499 41.555 42.059 -0.009 0.000 1.263 86 L HN 0.103 nan 8.230 nan 0.000 0.484 87 G N 0.235 109.007 108.800 -0.046 0.000 2.192 87 G HA2 -0.249 3.613 3.960 -0.164 0.000 0.193 87 G HA3 -0.249 3.613 3.960 -0.164 0.000 0.193 87 G C -0.056 174.816 174.900 -0.047 0.000 0.999 87 G CA -0.160 44.900 45.100 -0.066 0.000 0.659 87 G HN 0.188 nan 8.290 nan 0.000 0.503 88 M N 3.262 122.857 119.600 -0.009 0.000 2.055 88 M HA 0.573 4.955 4.480 -0.164 0.000 0.347 88 M C -2.185 174.107 176.300 -0.014 0.000 1.123 88 M CA -3.289 52.041 55.300 0.049 0.000 1.035 88 M CB 1.011 33.680 32.600 0.115 0.000 1.484 88 M HN 0.022 nan 8.290 nan 0.000 0.428 89 P HA 0.113 nan 4.420 nan 0.000 0.269 89 P C -1.397 175.636 177.300 -0.445 0.000 1.215 89 P CA -0.043 62.843 63.100 -0.356 0.000 0.780 89 P CB 0.011 31.333 31.700 -0.630 0.000 0.898 90 N N 0.493 118.945 118.700 -0.414 0.000 2.414 90 N HA 0.187 4.829 4.740 -0.164 0.000 0.256 90 N C -0.164 175.111 175.510 -0.390 0.000 1.029 90 N CA -0.722 52.167 53.050 -0.269 0.000 0.948 90 N CB 0.337 38.747 38.487 -0.129 0.000 1.102 90 N HN 0.409 nan 8.380 nan 0.000 0.496 91 W N 1.549 122.802 121.300 -0.079 0.000 2.942 91 W HA 0.349 4.911 4.660 -0.164 0.000 0.263 91 W C 1.867 178.323 176.519 -0.105 0.000 1.296 91 W CA -0.257 57.041 57.345 -0.079 0.000 1.504 91 W CB 0.418 29.837 29.460 -0.069 0.000 1.096 91 W HN 0.773 nan 8.180 nan 0.000 0.639 92 G N -0.644 108.158 108.800 0.004 0.000 2.556 92 G HA2 -0.104 3.758 3.960 -0.164 0.000 0.209 92 G HA3 -0.104 3.758 3.960 -0.164 0.000 0.209 92 G C 1.543 176.381 174.900 -0.104 0.000 1.159 92 G CA 0.792 45.842 45.100 -0.084 0.000 0.828 92 G HN 0.058 nan 8.290 nan 0.000 0.553 93 S N 1.598 117.210 115.700 -0.147 0.000 2.359 93 S HA -0.185 4.187 4.470 -0.164 0.000 0.224 93 S C 2.760 177.332 174.600 -0.046 0.000 1.035 93 S CA 1.916 60.076 58.200 -0.067 0.000 1.018 93 S CB -0.405 62.791 63.200 -0.008 0.000 0.876 93 S HN 0.605 nan 8.310 nan 0.000 0.448 94 S N 0.820 116.477 115.700 -0.071 0.000 2.399 94 S HA 0.130 4.502 4.470 -0.164 0.000 0.231 94 S C 1.694 176.272 174.600 -0.037 0.000 1.022 94 S CA 1.118 59.274 58.200 -0.072 0.000 0.983 94 S CB -0.750 62.369 63.200 -0.136 0.000 0.803 94 S HN 1.011 nan 8.310 nan 0.000 0.480 95 G N 0.595 109.384 108.800 -0.017 0.000 2.131 95 G HA2 -0.265 3.597 3.960 -0.164 0.000 0.223 95 G HA3 -0.265 3.597 3.960 -0.164 0.000 0.223 95 G C 0.408 175.330 174.900 0.036 0.000 0.990 95 G CA 0.550 45.653 45.100 0.005 0.000 0.671 95 G HN 0.526 nan 8.290 nan 0.000 0.521 96 E N -0.454 119.791 120.200 0.075 0.000 2.047 96 E HA 0.207 4.459 4.350 -0.164 0.000 0.191 96 E C 1.324 178.017 176.600 0.156 0.000 0.987 96 E CA 0.975 57.465 56.400 0.151 0.000 0.799 96 E CB -0.009 29.864 29.700 0.289 0.000 0.752 96 E HN 0.636 nan 8.360 nan 0.000 0.449 97 L N 0.221 121.540 121.223 0.161 0.000 2.342 97 L HA 0.380 4.622 4.340 -0.164 0.000 0.271 97 L C 0.097 176.987 176.870 0.034 0.000 1.008 97 L CA -1.007 53.877 54.840 0.074 0.000 0.818 97 L CB 1.884 43.969 42.059 0.044 0.000 1.296 97 L HN 0.007 nan 8.230 nan 0.000 0.427 98 S N 0.626 116.329 115.700 0.005 0.000 2.645 98 S HA 0.275 4.647 4.470 -0.164 0.000 0.266 98 S C 0.735 175.328 174.600 -0.012 0.000 1.258 98 S CA -0.703 57.495 58.200 -0.003 0.000 0.990 98 S CB 1.251 64.447 63.200 -0.006 0.000 0.967 98 S HN 0.539 nan 8.310 nan 0.000 0.556 99 K N 0.734 121.126 120.400 -0.013 0.000 2.283 99 K HA -0.054 4.168 4.320 -0.164 0.000 0.202 99 K C 1.599 178.193 176.600 -0.011 0.000 1.048 99 K CA 1.205 57.482 56.287 -0.015 0.000 0.948 99 K CB -0.314 32.179 32.500 -0.011 0.000 0.742 99 K HN 0.695 nan 8.250 nan 0.000 0.458 100 E N 0.666 120.860 120.200 -0.010 0.000 2.158 100 E HA -0.084 4.168 4.350 -0.164 0.000 0.191 100 E C 2.001 178.589 176.600 -0.019 0.000 0.982 100 E CA 0.792 57.187 56.400 -0.009 0.000 0.823 100 E CB 0.051 29.747 29.700 -0.007 0.000 0.766 100 E HN 0.290 nan 8.360 nan 0.000 0.468 101 Q N 0.079 119.860 119.800 -0.030 0.000 2.096 101 Q HA 0.012 4.254 4.340 -0.164 0.000 0.197 101 Q C 2.162 178.125 176.000 -0.062 0.000 0.964 101 Q CA 0.841 56.611 55.803 -0.054 0.000 0.838 101 Q CB 0.006 28.705 28.738 -0.065 0.000 0.906 101 Q HN 0.307 nan 8.270 nan 0.000 0.444 102 I N 0.459 121.001 120.570 -0.046 0.000 2.361 102 I HA -0.259 3.813 4.170 -0.164 0.000 0.251 102 I C 1.995 178.100 176.117 -0.019 0.000 1.133 102 I CA 1.050 62.325 61.300 -0.042 0.000 1.413 102 I CB -0.302 37.681 38.000 -0.028 0.000 1.073 102 I HN 0.223 nan 8.210 nan 0.000 0.424 103 T N 1.252 115.800 114.554 -0.009 0.000 2.777 103 T HA -0.073 4.178 4.350 -0.164 0.000 0.266 103 T C 1.964 176.677 174.700 0.021 0.000 1.040 103 T CA 1.111 63.218 62.100 0.012 0.000 1.141 103 T CB -0.209 68.668 68.868 0.014 0.000 0.868 103 T HN 0.250 nan 8.240 nan 0.000 0.444 104 L N 0.264 121.488 121.223 0.002 0.000 2.093 104 L HA -0.068 4.174 4.340 -0.164 0.000 0.208 104 L C 2.676 179.557 176.870 0.019 0.000 1.085 104 L CA 0.785 55.629 54.840 0.007 0.000 0.755 104 L CB -0.499 41.538 42.059 -0.037 0.000 0.904 104 L HN 0.249 nan 8.230 nan 0.000 0.435 105 M N -0.371 119.216 119.600 -0.022 0.000 2.117 105 M HA -0.139 4.243 4.480 -0.164 0.000 0.262 105 M C 2.562 178.905 176.300 0.071 0.000 1.065 105 M CA 1.898 57.196 55.300 -0.005 0.000 1.114 105 M CB -1.367 31.181 32.600 -0.086 0.000 1.361 105 M HN 0.266 nan 8.290 nan 0.000 0.408 106 A N 0.127 122.978 122.820 0.051 0.000 1.933 106 A HA -0.174 4.048 4.320 -0.164 0.000 0.218 106 A C 2.282 179.914 177.584 0.081 0.000 1.175 106 A CA 1.607 53.682 52.037 0.062 0.000 0.628 106 A CB -0.471 18.563 19.000 0.057 0.000 0.814 106 A HN 0.498 nan 8.150 nan 0.000 0.444 107 K N -1.857 118.608 120.400 0.108 0.000 2.103 107 K HA -0.100 4.121 4.320 -0.164 0.000 0.204 107 K C 1.973 178.725 176.600 0.253 0.000 1.052 107 K CA 1.427 57.804 56.287 0.151 0.000 0.945 107 K CB -0.351 32.248 32.500 0.165 0.000 0.722 107 K HN 0.576 nan 8.250 nan 0.000 0.443 108 Y N 2.582 122.930 120.300 0.080 0.000 2.128 108 Y HA -0.192 4.260 4.550 -0.164 0.000 0.284 108 Y C 1.849 177.764 175.900 0.025 0.000 1.154 108 Y CA 1.571 59.688 58.100 0.028 0.000 1.149 108 Y CB -0.243 38.113 38.460 -0.173 0.000 0.976 108 Y HN 0.038 nan 8.280 nan 0.000 0.505 109 I N -1.253 119.277 120.570 -0.068 0.000 3.241 109 I HA -0.138 3.933 4.170 -0.164 0.000 0.280 109 I C 1.402 177.438 176.117 -0.136 0.000 1.320 109 I CA 1.136 62.320 61.300 -0.193 0.000 1.413 109 I CB -0.546 37.405 38.000 -0.082 0.000 1.060 109 I HN 0.314 nan 8.210 nan 0.000 0.500 110 Q N -0.025 119.734 119.800 -0.068 0.000 2.392 110 Q HA 0.133 4.375 4.340 -0.164 0.000 0.203 110 Q C -0.174 175.720 176.000 -0.177 0.000 0.917 110 Q CA 0.179 55.919 55.803 -0.105 0.000 0.939 110 Q CB 0.178 28.858 28.738 -0.097 0.000 1.063 110 Q HN 0.650 nan 8.270 nan 0.000 0.516 111 H N -0.619 118.372 119.070 -0.131 0.000 2.508 111 H HA 0.205 4.663 4.556 -0.164 0.000 0.344 111 H C -0.195 175.043 175.328 -0.149 0.000 1.192 111 H CA -0.298 55.692 56.048 -0.097 0.000 1.290 111 H CB 1.190 30.950 29.762 -0.005 0.000 1.571 111 H HN -0.132 nan 8.280 nan 0.000 0.555 112 T N 3.863 118.445 114.554 0.046 0.000 2.928 112 T HA 0.081 4.332 4.350 -0.164 0.000 0.305 112 T C -2.226 172.446 174.700 -0.047 0.000 1.035 112 T CA -0.956 61.135 62.100 -0.015 0.000 1.145 112 T CB 0.200 69.072 68.868 0.007 0.000 0.963 112 T HN 0.377 nan 8.240 nan 0.000 0.545 113 P HA 0.224 nan 4.420 nan 0.000 0.267 113 P C -2.265 175.028 177.300 -0.011 0.000 1.209 113 P CA -1.058 61.961 63.100 -0.136 0.000 0.763 113 P CB -0.341 31.280 31.700 -0.132 0.000 0.816 114 P HA 0.062 nan 4.420 nan 0.000 0.268 114 P C -0.429 176.923 177.300 0.088 0.000 1.208 114 P CA 0.118 63.309 63.100 0.150 0.000 0.777 114 P CB 0.436 32.309 31.700 0.287 0.000 0.875 115 Q N 2.322 122.170 119.800 0.080 0.000 2.314 115 Q HA 0.370 4.612 4.340 -0.164 0.000 0.259 115 Q C -2.124 173.915 176.000 0.066 0.000 0.951 115 Q CA -1.564 54.285 55.803 0.076 0.000 0.909 115 Q CB 0.967 29.775 28.738 0.118 0.000 1.236 115 Q HN 0.358 nan 8.270 nan 0.000 0.444 116 P HA 0.299 nan 4.420 nan 0.000 0.281 116 P C -2.401 175.077 177.300 0.297 0.000 1.249 116 P CA -1.186 61.931 63.100 0.028 0.000 0.810 116 P CB 0.089 31.619 31.700 -0.284 0.000 1.008 117 P HA 0.068 nan 4.420 nan 0.000 0.270 117 P C -0.183 177.371 177.300 0.423 0.000 1.223 117 P CA 0.055 63.342 63.100 0.312 0.000 0.785 117 P CB 0.867 32.726 31.700 0.266 0.000 0.923 118 E N 0.236 120.609 120.200 0.288 0.000 2.385 118 E HA 0.220 4.471 4.350 -0.164 0.000 0.254 118 E C -0.658 176.123 176.600 0.302 0.000 1.228 118 E CA 0.049 56.572 56.400 0.205 0.000 0.956 118 E CB 0.581 30.337 29.700 0.093 0.000 1.116 118 E HN 0.594 nan 8.360 nan 0.000 0.507 119 W N 0.562 121.842 121.300 -0.033 0.000 2.320 119 W HA 0.366 4.928 4.660 -0.164 0.000 0.287 119 W C -0.812 175.679 176.519 -0.046 0.000 1.041 119 W CA -0.273 57.061 57.345 -0.017 0.000 1.148 119 W CB 0.694 30.152 29.460 -0.003 0.000 1.046 119 W HN 0.536 nan 8.180 nan 0.000 0.295 120 G N 1.904 110.591 108.800 -0.189 0.000 2.857 120 G HA2 0.313 4.175 3.960 -0.164 0.000 0.217 120 G HA3 0.313 4.175 3.960 -0.164 0.000 0.217 120 G C 0.395 175.158 174.900 -0.229 0.000 1.357 120 G CA -0.402 44.605 45.100 -0.155 0.000 1.033 120 G HN 0.286 nan 8.290 nan 0.000 0.571 121 M N 0.407 119.916 119.600 -0.151 0.000 2.106 121 M HA 0.011 4.393 4.480 -0.164 0.000 0.259 121 M C -0.419 175.789 176.300 -0.154 0.000 1.068 121 M CA 1.714 56.935 55.300 -0.132 0.000 1.100 121 M CB -1.119 31.424 32.600 -0.095 0.000 1.351 121 M HN 0.249 nan 8.290 nan 0.000 0.404 122 P HA -0.105 nan 4.420 nan 0.000 0.216 122 P C 0.989 178.136 177.300 -0.255 0.000 1.153 122 P CA 1.325 64.325 63.100 -0.166 0.000 0.848 122 P CB 0.004 31.614 31.700 -0.150 0.000 0.787 123 E N -1.346 118.567 120.200 -0.478 0.000 2.106 123 E HA -0.090 4.162 4.350 -0.164 0.000 0.192 123 E C 2.049 178.258 176.600 -0.650 0.000 0.984 123 E CA 1.174 57.061 56.400 -0.855 0.000 0.806 123 E CB -0.706 27.909 29.700 -1.808 0.000 0.750 123 E HN 0.217 nan 8.360 nan 0.000 0.458 124 M N -0.152 119.188 119.600 -0.434 0.000 2.099 124 M HA -0.113 4.269 4.480 -0.164 0.000 0.262 124 M C 2.151 178.493 176.300 0.071 0.000 1.067 124 M CA 1.439 56.717 55.300 -0.038 0.000 1.124 124 M CB -0.199 32.399 32.600 -0.003 0.000 1.353 124 M HN 0.021 nan 8.290 nan 0.000 0.410 125 R N -0.066 120.452 120.500 0.031 0.000 2.092 125 R HA -0.167 4.074 4.340 -0.164 0.000 0.231 125 R C 2.064 178.474 176.300 0.182 0.000 1.119 125 R CA 1.413 57.621 56.100 0.180 0.000 0.970 125 R CB -0.398 29.980 30.300 0.131 0.000 0.864 125 R HN 0.274 nan 8.270 nan 0.000 0.440 126 E N 1.111 121.342 120.200 0.051 0.000 2.160 126 E HA -0.166 4.085 4.350 -0.164 0.000 0.195 126 E C 1.681 178.335 176.600 0.090 0.000 0.991 126 E CA 2.003 58.424 56.400 0.035 0.000 0.810 126 E CB -0.023 29.654 29.700 -0.040 0.000 0.742 126 E HN 0.295 nan 8.360 nan 0.000 0.466 127 S N -1.270 114.523 115.700 0.155 0.000 2.503 127 S HA -0.000 4.371 4.470 -0.164 0.000 0.217 127 S C 0.446 175.190 174.600 0.240 0.000 0.999 127 S CA -0.240 58.088 58.200 0.212 0.000 0.914 127 S CB -0.512 62.887 63.200 0.332 0.000 0.782 127 S HN 0.406 nan 8.310 nan 0.000 0.520 128 W N 3.644 124.975 121.300 0.052 0.000 2.251 128 W HA 0.467 5.029 4.660 -0.163 0.000 0.327 128 W C -0.594 175.938 176.519 0.022 0.000 1.361 128 W CA -0.889 56.476 57.345 0.035 0.000 1.234 128 W CB 0.090 29.562 29.460 0.019 0.000 1.212 128 W HN 0.027 nan 8.180 nan 0.000 0.557 129 K N 5.230 125.506 120.400 -0.206 0.000 2.507 129 K HA 0.392 4.614 4.320 -0.164 0.000 0.251 129 K C -1.448 174.943 176.600 -0.348 0.000 0.943 129 K CA -1.020 55.059 56.287 -0.346 0.000 0.794 129 K CB 2.185 34.617 32.500 -0.114 0.000 1.188 129 K HN 0.123 nan 8.250 nan 0.000 0.428 130 V N 5.524 125.164 119.914 -0.456 0.000 2.348 130 V HA 0.133 4.155 4.120 -0.164 0.000 0.270 130 V C 1.138 177.153 176.094 -0.132 0.000 1.037 130 V CA -0.291 61.877 62.300 -0.221 0.000 0.872 130 V CB 0.605 32.291 31.823 -0.228 0.000 1.002 130 V HN 0.771 nan 8.190 nan 0.000 0.464 131 L N 4.662 125.849 121.223 -0.061 0.000 2.209 131 L HA 0.163 4.405 4.340 -0.164 0.000 0.207 131 L C 0.261 177.121 176.870 -0.017 0.000 1.094 131 L CA 0.920 55.739 54.840 -0.035 0.000 0.790 131 L CB 0.189 42.244 42.059 -0.006 0.000 0.932 131 L HN 0.442 nan 8.230 nan 0.000 0.447 132 V N 0.375 120.288 119.914 -0.002 0.000 2.532 132 V HA 0.199 4.221 4.120 -0.164 0.000 0.294 132 V C -0.345 175.760 176.094 0.019 0.000 1.036 132 V CA -1.132 61.178 62.300 0.016 0.000 0.876 132 V CB 1.660 33.509 31.823 0.044 0.000 1.012 132 V HN 0.097 nan 8.190 nan 0.000 0.432 133 K N 5.075 125.481 120.400 0.011 0.000 2.414 133 K HA 0.133 4.355 4.320 -0.164 0.000 0.272 133 K C -1.617 175.006 176.600 0.038 0.000 0.993 133 K CA -1.021 55.277 56.287 0.017 0.000 0.964 133 K CB 0.727 33.233 32.500 0.010 0.000 0.925 133 K HN 0.311 nan 8.250 nan 0.000 0.487 134 P HA -0.295 nan 4.420 nan 0.000 0.216 134 P C 0.950 178.287 177.300 0.062 0.000 1.154 134 P CA 1.454 64.586 63.100 0.053 0.000 0.865 134 P CB 0.117 31.839 31.700 0.037 0.000 0.789 135 E N -0.498 119.730 120.200 0.047 0.000 2.150 135 E HA -0.188 4.064 4.350 -0.164 0.000 0.193 135 E C 0.659 177.288 176.600 0.049 0.000 0.985 135 E CA 1.374 57.801 56.400 0.045 0.000 0.814 135 E CB -1.081 28.639 29.700 0.034 0.000 0.752 135 E HN 0.259 nan 8.360 nan 0.000 0.466 136 D N 0.892 121.320 120.400 0.047 0.000 2.328 136 D HA 0.098 4.639 4.640 -0.164 0.000 0.226 136 D C 0.096 176.434 176.300 0.065 0.000 1.066 136 D CA 0.168 54.196 54.000 0.047 0.000 0.861 136 D CB 0.041 40.862 40.800 0.035 0.000 0.912 136 D HN 0.119 nan 8.370 nan 0.000 0.521 137 R N 0.847 121.397 120.500 0.083 0.000 2.486 137 R HA 0.422 4.664 4.340 -0.164 0.000 0.286 137 R C -2.263 174.113 176.300 0.127 0.000 0.999 137 R CA -1.646 54.522 56.100 0.112 0.000 0.993 137 R CB 0.484 30.869 30.300 0.141 0.000 1.084 137 R HN -0.114 nan 8.270 nan 0.000 0.487 138 P HA -0.042 nan 4.420 nan 0.000 0.267 138 P C -0.313 177.126 177.300 0.232 0.000 1.201 138 P CA 0.205 63.405 63.100 0.167 0.000 0.775 138 P CB 0.580 32.397 31.700 0.195 0.000 0.854 139 K N 0.821 121.320 120.400 0.165 0.000 2.367 139 K HA 0.143 4.364 4.320 -0.164 0.000 0.194 139 K C 0.460 177.131 176.600 0.119 0.000 1.027 139 K CA 0.525 56.921 56.287 0.182 0.000 1.075 139 K CB 0.322 32.878 32.500 0.094 0.000 0.845 139 K HN 0.395 nan 8.250 nan 0.000 0.529 140 K N 0.529 120.904 120.400 -0.041 0.000 2.469 140 K HA 0.168 4.390 4.320 -0.164 0.000 0.268 140 K C -1.076 175.181 176.600 -0.572 0.000 1.027 140 K CA -0.794 55.209 56.287 -0.473 0.000 0.893 140 K CB 1.977 34.294 32.500 -0.304 0.000 1.460 140 K HN -0.153 nan 8.250 nan 0.000 0.449 141 Q N 2.146 121.364 119.800 -0.970 0.000 2.286 141 Q HA 0.094 4.336 4.340 -0.164 0.000 0.265 141 Q C -0.167 175.682 176.000 -0.252 0.000 1.080 141 Q CA 0.045 55.444 55.803 -0.674 0.000 0.906 141 Q CB 0.237 28.540 28.738 -0.724 0.000 1.227 141 Q HN 0.491 nan 8.270 nan 0.000 0.409 142 L N 3.988 125.160 121.223 -0.086 0.000 2.672 142 L HA 0.125 4.367 4.340 -0.164 0.000 0.236 142 L C -0.280 176.580 176.870 -0.017 0.000 1.186 142 L CA -0.155 54.662 54.840 -0.037 0.000 0.977 142 L CB -1.035 41.031 42.059 0.011 0.000 1.203 142 L HN 0.601 nan 8.230 nan 0.000 0.448 143 N N -3.688 114.995 118.700 -0.028 0.000 2.774 143 N HA 0.231 4.873 4.740 -0.164 0.000 0.264 143 N C -0.358 175.141 175.510 -0.018 0.000 1.415 143 N CA -0.789 52.258 53.050 -0.005 0.000 0.815 143 N CB 0.700 39.203 38.487 0.026 0.000 1.514 143 N HN -0.249 nan 8.380 nan 0.000 0.523 144 D N -0.408 119.991 120.400 -0.002 0.000 2.349 144 D HA 0.209 4.751 4.640 -0.164 0.000 0.214 144 D C 0.017 176.324 176.300 0.011 0.000 1.063 144 D CA -0.009 53.989 54.000 -0.003 0.000 0.847 144 D CB -0.019 40.781 40.800 0.001 0.000 0.933 144 D HN 0.392 nan 8.370 nan 0.000 0.513 145 L N 1.023 122.261 121.223 0.025 0.000 2.506 145 L HA -0.005 4.236 4.340 -0.164 0.000 0.281 145 L C 0.795 177.691 176.870 0.044 0.000 1.228 145 L CA 0.138 55.003 54.840 0.043 0.000 0.850 145 L CB 0.398 42.492 42.059 0.059 0.000 1.110 145 L HN -0.179 nan 8.230 nan 0.000 0.496 146 D N 2.798 123.229 120.400 0.052 0.000 2.563 146 D HA 0.160 4.702 4.640 -0.164 0.000 0.222 146 D C 1.121 177.461 176.300 0.067 0.000 1.145 146 D CA -0.073 53.958 54.000 0.052 0.000 1.001 146 D CB 0.396 41.227 40.800 0.051 0.000 1.049 146 D HN 0.379 nan 8.370 nan 0.000 0.515 147 L N 2.831 124.102 121.223 0.081 0.000 2.043 147 L HA -0.136 4.106 4.340 -0.164 0.000 0.212 147 L C -0.500 176.425 176.870 0.092 0.000 1.075 147 L CA 1.250 56.148 54.840 0.097 0.000 0.752 147 L CB -1.451 40.691 42.059 0.139 0.000 0.891 147 L HN 0.324 nan 8.230 nan 0.000 0.432 148 P HA -0.162 nan 4.420 nan 0.000 0.216 148 P C 0.872 178.212 177.300 0.067 0.000 1.150 148 P CA 1.372 64.557 63.100 0.141 0.000 0.837 148 P CB -0.032 31.744 31.700 0.127 0.000 0.786 149 N N -1.319 117.399 118.700 0.029 0.000 2.295 149 N HA 0.061 4.703 4.740 -0.164 0.000 0.221 149 N C -0.280 175.228 175.510 -0.003 0.000 1.129 149 N CA -0.158 52.889 53.050 -0.004 0.000 0.836 149 N CB -0.542 37.982 38.487 0.062 0.000 1.040 149 N HN -0.088 nan 8.380 nan 0.000 0.494 150 L N 0.571 121.780 121.223 -0.024 0.000 2.375 150 L HA 0.441 4.682 4.340 -0.164 0.000 0.271 150 L C -0.849 175.955 176.870 -0.110 0.000 1.107 150 L CA -0.050 54.808 54.840 0.031 0.000 0.806 150 L CB 0.315 42.403 42.059 0.048 0.000 1.146 150 L HN -0.020 nan 8.230 nan 0.000 0.447 151 F N 1.934 121.797 119.950 -0.146 0.000 2.467 151 F HA 0.350 4.779 4.527 -0.164 0.000 0.336 151 F C 0.425 176.176 175.800 -0.081 0.000 1.123 151 F CA -0.383 57.496 58.000 -0.202 0.000 0.964 151 F CB 1.849 40.574 39.000 -0.458 0.000 1.136 151 F HN 0.358 nan 8.300 nan 0.000 0.447 152 S N 3.782 119.557 115.700 0.126 0.000 2.404 152 S HA 0.589 4.961 4.470 -0.164 0.000 0.309 152 S C -0.745 173.948 174.600 0.156 0.000 1.076 152 S CA -0.492 57.789 58.200 0.134 0.000 1.095 152 S CB -0.095 63.181 63.200 0.126 0.000 0.972 152 S HN 0.355 nan 8.310 nan 0.000 0.484 153 V N 5.211 125.186 119.914 0.102 0.000 2.472 153 V HA 0.399 4.421 4.120 -0.164 0.000 0.290 153 V C 0.508 176.622 176.094 0.033 0.000 1.037 153 V CA -0.760 61.571 62.300 0.053 0.000 0.908 153 V CB 1.829 33.675 31.823 0.039 0.000 0.985 153 V HN 0.789 nan 8.190 nan 0.000 0.454 154 T N 6.402 120.953 114.554 -0.006 0.000 2.749 154 T HA 0.421 4.673 4.350 -0.164 0.000 0.295 154 T C 0.162 174.819 174.700 -0.072 0.000 0.936 154 T CA -0.135 61.941 62.100 -0.040 0.000 1.060 154 T CB 0.120 68.939 68.868 -0.081 0.000 0.904 154 T HN 0.414 nan 8.240 nan 0.000 0.500 155 L N 4.544 125.739 121.223 -0.046 0.000 2.449 155 L HA 0.372 4.614 4.340 -0.164 0.000 0.255 155 L C 1.933 178.761 176.870 -0.071 0.000 1.167 155 L CA -0.637 54.182 54.840 -0.035 0.000 1.090 155 L CB -0.183 41.878 42.059 0.003 0.000 1.385 155 L HN 0.655 nan 8.230 nan 0.000 0.411 156 R N 1.273 121.698 120.500 -0.125 0.000 2.264 156 R HA -0.244 3.998 4.340 -0.164 0.000 0.223 156 R C 1.121 177.275 176.300 -0.244 0.000 1.090 156 R CA 2.721 58.701 56.100 -0.201 0.000 0.857 156 R CB 0.051 30.240 30.300 -0.186 0.000 0.835 156 R HN 0.556 nan 8.270 nan 0.000 0.428 157 D N -0.537 119.812 120.400 -0.084 0.000 2.309 157 D HA -0.096 4.446 4.640 -0.164 0.000 0.212 157 D C 1.318 177.694 176.300 0.128 0.000 0.968 157 D CA 1.244 55.265 54.000 0.035 0.000 0.882 157 D CB -0.071 40.835 40.800 0.177 0.000 0.918 157 D HN 0.467 nan 8.370 nan 0.000 0.503 158 A N -0.032 122.821 122.820 0.054 0.000 2.123 158 A HA 0.394 4.616 4.320 -0.164 0.000 0.214 158 A C 1.696 179.333 177.584 0.088 0.000 1.152 158 A CA 0.777 52.865 52.037 0.086 0.000 0.728 158 A CB -0.355 18.680 19.000 0.058 0.000 0.814 158 A HN 0.221 nan 8.150 nan 0.000 0.464 159 G N -0.452 108.361 108.800 0.020 0.000 2.351 159 G HA2 -0.176 3.686 3.960 -0.164 0.000 0.297 159 G HA3 -0.176 3.686 3.960 -0.164 0.000 0.297 159 G C -0.247 174.675 174.900 0.036 0.000 1.054 159 G CA 0.600 45.723 45.100 0.039 0.000 1.123 159 G HN 0.744 nan 8.290 nan 0.000 0.512 160 Q N -1.547 118.258 119.800 0.007 0.000 2.685 160 Q HA 0.742 4.983 4.340 -0.164 0.000 0.301 160 Q C -0.191 175.815 176.000 0.010 0.000 0.924 160 Q CA -0.860 54.956 55.803 0.021 0.000 0.755 160 Q CB 1.965 30.722 28.738 0.032 0.000 1.470 160 Q HN 0.880 nan 8.270 nan 0.000 0.434 161 I N -2.581 118.003 120.570 0.024 0.000 2.865 161 I HA 0.955 5.027 4.170 -0.164 0.000 0.302 161 I C -1.386 174.755 176.117 0.041 0.000 1.140 161 I CA -1.017 60.301 61.300 0.029 0.000 1.021 161 I CB 2.312 40.333 38.000 0.036 0.000 1.233 161 I HN 0.581 nan 8.210 nan 0.000 0.427 162 A N 5.898 128.747 122.820 0.048 0.000 2.331 162 A HA 0.822 5.044 4.320 -0.164 0.000 0.320 162 A C -0.875 176.752 177.584 0.072 0.000 1.138 162 A CA -0.649 51.422 52.037 0.057 0.000 0.790 162 A CB 1.139 20.173 19.000 0.056 0.000 1.206 162 A HN 0.767 nan 8.150 nan 0.000 0.470 163 L N 2.897 124.164 121.223 0.074 0.000 2.264 163 L HA 0.476 4.717 4.340 -0.164 0.000 0.289 163 L C -0.739 176.190 176.870 0.098 0.000 1.044 163 L CA -0.670 54.222 54.840 0.087 0.000 0.807 163 L CB 1.413 43.519 42.059 0.078 0.000 1.192 163 L HN 0.428 nan 8.230 nan 0.000 0.425 164 V N 2.086 122.073 119.914 0.122 0.000 2.417 164 V HA 0.156 4.178 4.120 -0.164 0.000 0.291 164 V C -0.268 175.925 176.094 0.165 0.000 1.024 164 V CA -0.731 61.649 62.300 0.133 0.000 0.861 164 V CB 1.975 33.876 31.823 0.129 0.000 0.985 164 V HN 0.668 nan 8.190 nan 0.000 0.436 165 D N 3.643 124.140 120.400 0.162 0.000 2.371 165 D HA 0.321 4.863 4.640 -0.164 0.000 0.256 165 D C 1.374 177.821 176.300 0.247 0.000 1.193 165 D CA 0.759 54.863 54.000 0.173 0.000 0.881 165 D CB 1.632 42.510 40.800 0.129 0.000 1.143 165 D HN 0.615 nan 8.370 nan 0.000 0.473 166 G N 3.498 112.475 108.800 0.295 0.000 2.476 166 G HA2 -0.307 3.555 3.960 -0.164 0.000 0.218 166 G HA3 -0.307 3.555 3.960 -0.164 0.000 0.218 166 G C 1.179 176.316 174.900 0.394 0.000 1.164 166 G CA 0.652 45.999 45.100 0.412 0.000 0.768 166 G HN 0.552 nan 8.290 nan 0.000 0.560 167 D N 0.191 120.735 120.400 0.240 0.000 2.162 167 D HA -0.060 4.481 4.640 -0.164 0.000 0.203 167 D C 2.992 179.362 176.300 0.116 0.000 0.967 167 D CA 1.474 55.573 54.000 0.164 0.000 0.840 167 D CB -0.232 40.635 40.800 0.112 0.000 0.972 167 D HN 0.471 nan 8.370 nan 0.000 0.482 168 S N -0.128 115.639 115.700 0.112 0.000 2.446 168 S HA -0.037 4.334 4.470 -0.164 0.000 0.225 168 S C 0.961 175.601 174.600 0.066 0.000 1.016 168 S CA 0.402 58.646 58.200 0.073 0.000 0.943 168 S CB 0.266 63.506 63.200 0.067 0.000 0.786 168 S HN -0.076 nan 8.310 nan 0.000 0.508 169 K N 0.261 120.732 120.400 0.119 0.000 3.230 169 K HA -0.089 4.133 4.320 -0.164 0.000 0.285 169 K C -0.803 175.843 176.600 0.077 0.000 1.196 169 K CA 0.929 57.275 56.287 0.098 0.000 0.838 169 K CB -1.963 30.508 32.500 -0.049 0.000 1.262 169 K HN 0.631 nan 8.250 nan 0.000 0.492 170 K N 0.015 120.469 120.400 0.091 0.000 2.203 170 K HA 0.479 4.701 4.320 -0.164 0.000 0.251 170 K C 0.080 176.730 176.600 0.082 0.000 0.944 170 K CA -0.925 55.403 56.287 0.068 0.000 0.829 170 K CB 1.509 34.039 32.500 0.050 0.000 1.125 170 K HN -0.008 nan 8.250 nan 0.000 0.430 171 I N 3.259 123.870 120.570 0.068 0.000 2.494 171 I HA -0.088 3.984 4.170 -0.164 0.000 0.289 171 I C 1.301 177.456 176.117 0.063 0.000 1.106 171 I CA -0.090 61.252 61.300 0.070 0.000 1.369 171 I CB 0.637 38.673 38.000 0.059 0.000 1.410 171 I HN 0.483 nan 8.210 nan 0.000 0.523 172 V N 5.208 125.164 119.914 0.070 0.000 2.488 172 V HA -0.063 3.958 4.120 -0.164 0.000 0.246 172 V C 0.630 176.758 176.094 0.057 0.000 1.046 172 V CA 1.334 63.672 62.300 0.063 0.000 1.053 172 V CB -0.617 31.248 31.823 0.071 0.000 0.679 172 V HN 0.768 nan 8.190 nan 0.000 0.458 173 K N -0.766 119.669 120.400 0.058 0.000 2.583 173 K HA 0.470 4.692 4.320 -0.164 0.000 0.260 173 K C -1.757 174.875 176.600 0.053 0.000 0.931 173 K CA -0.264 56.055 56.287 0.053 0.000 0.849 173 K CB 1.970 34.503 32.500 0.054 0.000 1.347 173 K HN -0.151 nan 8.250 nan 0.000 0.425 174 V N 5.320 125.262 119.914 0.047 0.000 2.435 174 V HA 0.615 4.637 4.120 -0.164 0.000 0.290 174 V C -0.128 175.992 176.094 0.044 0.000 1.030 174 V CA -0.651 61.676 62.300 0.046 0.000 0.881 174 V CB 1.301 33.150 31.823 0.043 0.000 0.983 174 V HN 0.656 nan 8.190 nan 0.000 0.445 175 I N 2.799 123.395 120.570 0.043 0.000 2.545 175 I HA 0.421 4.493 4.170 -0.164 0.000 0.292 175 I C -0.818 175.324 176.117 0.041 0.000 1.040 175 I CA -0.788 60.538 61.300 0.042 0.000 1.068 175 I CB 2.282 40.308 38.000 0.044 0.000 1.251 175 I HN 0.484 nan 8.210 nan 0.000 0.424 176 D N 4.412 124.837 120.400 0.042 0.000 2.351 176 D HA 0.337 4.879 4.640 -0.164 0.000 0.251 176 D C 0.293 176.619 176.300 0.044 0.000 1.137 176 D CA 0.344 54.371 54.000 0.045 0.000 0.879 176 D CB 1.375 42.203 40.800 0.047 0.000 1.181 176 D HN 0.673 nan 8.370 nan 0.000 0.448 177 T N -1.482 113.099 114.554 0.046 0.000 2.604 177 T HA 0.694 4.945 4.350 -0.164 0.000 0.267 177 T C 0.602 175.335 174.700 0.056 0.000 0.923 177 T CA -1.006 61.119 62.100 0.042 0.000 1.077 177 T CB 0.759 69.643 68.868 0.027 0.000 1.392 177 T HN 0.211 nan 8.240 nan 0.000 0.531 178 G N -0.839 107.992 108.800 0.052 0.000 2.599 178 G HA2 0.435 4.297 3.960 -0.164 0.000 0.264 178 G HA3 0.435 4.297 3.960 -0.164 0.000 0.264 178 G C -1.103 173.860 174.900 0.105 0.000 1.200 178 G CA -0.635 44.511 45.100 0.078 0.000 0.896 178 G HN 0.690 nan 8.290 nan 0.000 0.536 179 Y N 0.866 121.178 120.300 0.020 0.000 2.511 179 Y HA 0.308 4.760 4.550 -0.164 0.000 0.332 179 Y C 0.926 176.849 175.900 0.038 0.000 1.177 179 Y CA 0.355 58.473 58.100 0.030 0.000 1.422 179 Y CB 0.458 38.937 38.460 0.031 0.000 1.271 179 Y HN 1.251 nan 8.280 nan 0.000 0.550 180 A N 4.056 126.433 122.820 -0.740 0.000 2.312 180 A HA -0.174 4.048 4.320 -0.164 0.000 0.286 180 A C 0.048 177.527 177.584 -0.176 0.000 1.425 180 A CA 0.596 52.315 52.037 -0.529 0.000 0.748 180 A CB -2.480 16.163 19.000 -0.595 0.000 1.126 180 A HN 0.671 nan 8.150 nan 0.000 0.368 181 V N 1.711 121.552 119.914 -0.121 0.000 2.681 181 V HA -0.067 3.954 4.120 -0.164 0.000 0.306 181 V C 1.727 177.804 176.094 -0.028 0.000 1.077 181 V CA 1.582 63.857 62.300 -0.041 0.000 1.224 181 V CB 0.602 32.406 31.823 -0.033 0.000 0.879 181 V HN 0.859 nan 8.190 nan 0.000 0.494 182 H N 4.329 123.366 119.070 -0.056 0.000 2.388 182 H HA 0.365 4.822 4.556 -0.164 0.000 0.304 182 H C 0.572 175.915 175.328 0.025 0.000 1.049 182 H CA 1.366 57.399 56.048 -0.025 0.000 1.371 182 H CB 0.458 30.193 29.762 -0.045 0.000 1.436 182 H HN 0.677 nan 8.280 nan 0.000 0.544 183 I N -2.536 118.056 120.570 0.037 0.000 2.969 183 I HA 0.562 4.634 4.170 -0.164 0.000 0.307 183 I C -1.042 174.824 176.117 -0.418 0.000 1.149 183 I CA -1.028 60.145 61.300 -0.213 0.000 1.008 183 I CB 2.808 40.654 38.000 -0.258 0.000 1.232 183 I HN -0.204 nan 8.210 nan 0.000 0.435 184 S N 2.803 117.925 115.700 -0.963 0.000 2.482 184 S HA 0.704 5.076 4.470 -0.164 0.000 0.303 184 S C -0.643 173.583 174.600 -0.624 0.000 1.091 184 S CA -0.817 57.042 58.200 -0.568 0.000 1.057 184 S CB 1.360 64.398 63.200 -0.270 0.000 1.031 184 S HN 0.463 nan 8.310 nan 0.000 0.485 185 R N 1.689 122.003 120.500 -0.311 0.000 2.725 185 R HA 0.506 4.747 4.340 -0.164 0.000 0.277 185 R C -1.110 175.122 176.300 -0.114 0.000 0.987 185 R CA -0.749 55.220 56.100 -0.219 0.000 0.901 185 R CB 1.502 31.690 30.300 -0.186 0.000 1.207 185 R HN 0.485 nan 8.270 nan 0.000 0.463 186 M N 1.016 120.570 119.600 -0.077 0.000 2.423 186 M HA 0.298 4.680 4.480 -0.164 0.000 0.335 186 M C 0.667 176.946 176.300 -0.035 0.000 1.177 186 M CA -0.609 54.665 55.300 -0.044 0.000 1.038 186 M CB 1.621 34.195 32.600 -0.043 0.000 1.641 186 M HN 0.669 nan 8.290 nan 0.000 0.455 187 S N 1.056 116.749 115.700 -0.010 0.000 2.603 187 S HA 0.468 4.840 4.470 -0.164 0.000 0.268 187 S C 1.134 175.715 174.600 -0.031 0.000 1.317 187 S CA -0.158 58.044 58.200 0.003 0.000 1.012 187 S CB 0.764 64.003 63.200 0.065 0.000 0.926 187 S HN 0.731 nan 8.310 nan 0.000 0.539 188 A N 1.608 124.414 122.820 -0.024 0.000 2.076 188 A HA -0.047 4.175 4.320 -0.164 0.000 0.220 188 A C 2.335 179.890 177.584 -0.049 0.000 1.160 188 A CA 1.724 53.733 52.037 -0.047 0.000 0.653 188 A CB -1.420 17.575 19.000 -0.008 0.000 0.801 188 A HN 1.271 nan 8.150 nan 0.000 0.455 189 S N -2.153 113.527 115.700 -0.034 0.000 2.461 189 S HA 0.323 4.694 4.470 -0.164 0.000 0.228 189 S C 1.602 176.188 174.600 -0.024 0.000 1.005 189 S CA 1.191 59.372 58.200 -0.031 0.000 0.942 189 S CB -0.352 62.800 63.200 -0.080 0.000 0.776 189 S HN 1.889 nan 8.310 nan 0.000 0.514 190 G N 1.716 110.485 108.800 -0.052 0.000 2.176 190 G HA2 -0.331 3.531 3.960 -0.164 0.000 0.253 190 G HA3 -0.331 3.531 3.960 -0.164 0.000 0.253 190 G C 0.834 175.684 174.900 -0.084 0.000 0.979 190 G CA 0.461 45.552 45.100 -0.015 0.000 0.641 190 G HN 0.627 nan 8.290 nan 0.000 0.530 191 R N -0.836 119.481 120.500 -0.305 0.000 2.075 191 R HA 0.266 4.507 4.340 -0.164 0.000 0.220 191 R C 0.444 176.380 176.300 -0.607 0.000 1.118 191 R CA 0.516 56.187 56.100 -0.715 0.000 0.986 191 R CB 0.043 29.442 30.300 -1.502 0.000 0.884 191 R HN 0.342 nan 8.270 nan 0.000 0.439 192 Y N 0.958 121.122 120.300 -0.226 0.000 2.334 192 Y HA 0.359 4.810 4.550 -0.164 0.000 0.328 192 Y C -0.037 175.806 175.900 -0.095 0.000 1.130 192 Y CA -0.785 57.226 58.100 -0.148 0.000 1.163 192 Y CB 1.368 39.744 38.460 -0.141 0.000 1.207 192 Y HN 0.013 nan 8.280 nan 0.000 0.471 193 L N 5.178 126.464 121.223 0.105 0.000 2.313 193 L HA 0.569 4.811 4.340 -0.164 0.000 0.283 193 L C -1.548 175.335 176.870 0.022 0.000 1.013 193 L CA -0.746 54.116 54.840 0.037 0.000 0.816 193 L CB 1.038 43.115 42.059 0.030 0.000 1.236 193 L HN 0.642 nan 8.230 nan 0.000 0.419 194 L N 6.081 127.290 121.223 -0.024 0.000 2.333 194 L HA 0.617 4.859 4.340 -0.164 0.000 0.280 194 L C -0.384 176.439 176.870 -0.078 0.000 1.004 194 L CA -0.732 54.080 54.840 -0.047 0.000 0.820 194 L CB 1.965 43.984 42.059 -0.066 0.000 1.247 194 L HN 0.427 nan 8.230 nan 0.000 0.416 195 V N 1.816 121.696 119.914 -0.057 0.000 2.823 195 V HA 0.704 4.726 4.120 -0.164 0.000 0.312 195 V C -0.865 175.200 176.094 -0.048 0.000 1.072 195 V CA -0.687 61.575 62.300 -0.063 0.000 0.937 195 V CB 2.301 34.105 31.823 -0.031 0.000 1.013 195 V HN 0.701 nan 8.190 nan 0.000 0.430 196 I N 2.412 122.951 120.570 -0.050 0.000 2.569 196 I HA 0.826 4.898 4.170 -0.164 0.000 0.290 196 I C 0.422 176.529 176.117 -0.015 0.000 1.088 196 I CA -0.340 60.938 61.300 -0.036 0.000 1.047 196 I CB 1.825 39.790 38.000 -0.058 0.000 1.237 196 I HN 1.037 nan 8.210 nan 0.000 0.421 197 G N 5.026 113.824 108.800 -0.004 0.000 2.477 197 G HA2 0.294 4.156 3.960 -0.164 0.000 0.304 197 G HA3 0.294 4.156 3.960 -0.164 0.000 0.304 197 G C 0.624 175.530 174.900 0.010 0.000 1.175 197 G CA -0.747 44.361 45.100 0.014 0.000 0.907 197 G HN 0.849 nan 8.290 nan 0.000 0.509 198 R N -0.665 119.862 120.500 0.044 0.000 2.285 198 R HA -0.049 4.192 4.340 -0.164 0.000 0.213 198 R C 0.592 176.901 176.300 0.016 0.000 1.068 198 R CA 1.465 57.575 56.100 0.016 0.000 1.004 198 R CB -0.112 30.242 30.300 0.091 0.000 0.873 198 R HN 0.464 nan 8.270 nan 0.000 0.467 199 D N 0.466 120.893 120.400 0.045 0.000 2.319 199 D HA 0.146 4.688 4.640 -0.164 0.000 0.230 199 D C 0.781 177.038 176.300 -0.071 0.000 1.094 199 D CA 0.332 54.336 54.000 0.005 0.000 0.856 199 D CB 0.548 41.375 40.800 0.046 0.000 0.915 199 D HN 0.290 nan 8.370 nan 0.000 0.517 200 A N 0.060 122.837 122.820 -0.071 0.000 2.979 200 A HA -0.315 3.907 4.320 -0.164 0.000 0.260 200 A C 0.818 178.360 177.584 -0.070 0.000 1.282 200 A CA 1.039 53.016 52.037 -0.100 0.000 0.971 200 A CB -2.355 16.537 19.000 -0.179 0.000 1.124 200 A HN 0.523 nan 8.150 nan 0.000 0.826 201 R N 0.348 120.829 120.500 -0.032 0.000 2.216 201 R HA 0.613 4.854 4.340 -0.164 0.000 0.332 201 R C -0.309 175.998 176.300 0.012 0.000 1.056 201 R CA -0.455 55.650 56.100 0.007 0.000 0.901 201 R CB 0.146 30.463 30.300 0.028 0.000 1.039 201 R HN 0.502 nan 8.270 nan 0.000 0.456 202 I N 3.468 124.050 120.570 0.021 0.000 2.488 202 I HA 0.215 4.286 4.170 -0.164 0.000 0.299 202 I C -0.124 176.008 176.117 0.026 0.000 0.984 202 I CA -0.365 60.940 61.300 0.009 0.000 1.250 202 I CB 1.650 39.648 38.000 -0.003 0.000 1.389 202 I HN 0.518 nan 8.210 nan 0.000 0.488 203 D N 6.905 127.313 120.400 0.013 0.000 2.696 203 D HA 0.308 4.850 4.640 -0.164 0.000 0.251 203 D C -0.901 175.406 176.300 0.011 0.000 1.188 203 D CA -0.385 53.629 54.000 0.023 0.000 0.876 203 D CB 2.573 43.389 40.800 0.027 0.000 1.334 203 D HN 0.386 nan 8.370 nan 0.000 0.540 204 M N 3.632 123.239 119.600 0.011 0.000 2.157 204 M HA 0.432 4.814 4.480 -0.164 0.000 0.354 204 M C -1.295 175.033 176.300 0.047 0.000 1.170 204 M CA -0.291 55.008 55.300 -0.003 0.000 1.060 204 M CB 0.777 33.333 32.600 -0.073 0.000 1.615 204 M HN 0.305 nan 8.290 nan 0.000 0.460 205 I N 3.778 124.405 120.570 0.094 0.000 2.436 205 I HA 0.268 4.340 4.170 -0.164 0.000 0.289 205 I C -0.740 175.496 176.117 0.198 0.000 1.010 205 I CA -0.820 60.553 61.300 0.122 0.000 1.098 205 I CB 1.827 39.873 38.000 0.077 0.000 1.266 205 I HN 0.551 nan 8.210 nan 0.000 0.434 206 D N 6.425 126.936 120.400 0.184 0.000 2.339 206 D HA 0.248 4.789 4.640 -0.164 0.000 0.241 206 D C 0.672 176.982 176.300 0.018 0.000 1.183 206 D CA -0.050 53.996 54.000 0.078 0.000 0.859 206 D CB 1.308 42.188 40.800 0.134 0.000 1.067 206 D HN 0.442 nan 8.370 nan 0.000 0.484 207 L N 2.829 124.017 121.223 -0.058 0.000 2.554 207 L HA 0.040 4.282 4.340 -0.164 0.000 0.226 207 L C 1.202 178.209 176.870 0.228 0.000 1.137 207 L CA 0.020 54.900 54.840 0.067 0.000 0.863 207 L CB 0.058 42.153 42.059 0.060 0.000 0.985 207 L HN 0.478 nan 8.230 nan 0.000 0.451 208 W N 0.676 121.924 121.300 -0.087 0.000 2.863 208 W HA 0.265 4.827 4.660 -0.164 0.000 0.258 208 W C 1.442 177.943 176.519 -0.029 0.000 1.298 208 W CA -0.910 56.395 57.345 -0.066 0.000 1.451 208 W CB -0.538 28.862 29.460 -0.101 0.000 1.107 208 W HN -0.064 nan 8.180 nan 0.000 0.641 209 A N 1.200 124.140 122.820 0.201 0.000 2.448 209 A HA 0.065 4.287 4.320 -0.164 0.000 0.239 209 A C 1.699 179.340 177.584 0.095 0.000 1.080 209 A CA 0.011 52.126 52.037 0.131 0.000 0.779 209 A CB 0.503 19.567 19.000 0.105 0.000 1.026 209 A HN 0.040 nan 8.150 nan 0.000 0.499 210 K N 0.365 120.806 120.400 0.069 0.000 2.077 210 K HA -0.156 4.066 4.320 -0.164 0.000 0.213 210 K C 0.190 176.820 176.600 0.051 0.000 1.051 210 K CA 1.615 57.931 56.287 0.049 0.000 0.929 210 K CB -0.065 32.458 32.500 0.039 0.000 0.715 210 K HN 0.760 nan 8.250 nan 0.000 0.451 211 E N 0.725 120.958 120.200 0.056 0.000 2.216 211 E HA 0.206 4.458 4.350 -0.164 0.000 0.260 211 E C -2.586 174.053 176.600 0.065 0.000 0.880 211 E CA -2.234 54.199 56.400 0.056 0.000 0.765 211 E CB 2.282 32.010 29.700 0.047 0.000 1.174 211 E HN -0.007 nan 8.360 nan 0.000 0.417 212 P HA -0.109 nan 4.420 nan 0.000 0.258 212 P C -0.404 176.937 177.300 0.069 0.000 1.172 212 P CA 0.543 63.689 63.100 0.075 0.000 0.762 212 P CB 0.218 31.962 31.700 0.073 0.000 0.764 213 T N 0.259 114.858 114.554 0.074 0.000 2.864 213 T HA 0.426 4.678 4.350 -0.164 0.000 0.299 213 T C -0.303 174.441 174.700 0.075 0.000 1.166 213 T CA -1.248 60.893 62.100 0.067 0.000 1.007 213 T CB 1.450 70.354 68.868 0.060 0.000 1.219 213 T HN 0.126 nan 8.240 nan 0.000 0.506 214 K N 1.112 121.549 120.400 0.062 0.000 2.412 214 K HA 0.347 4.569 4.320 -0.164 0.000 0.281 214 K C 1.139 177.773 176.600 0.056 0.000 1.027 214 K CA -0.145 56.177 56.287 0.058 0.000 0.989 214 K CB 0.909 33.437 32.500 0.045 0.000 0.935 214 K HN 0.555 nan 8.250 nan 0.000 0.475 215 V N -0.950 118.997 119.914 0.056 0.000 3.635 215 V HA 0.448 4.470 4.120 -0.164 0.000 0.266 215 V C 0.263 176.369 176.094 0.019 0.000 1.316 215 V CA 0.212 62.538 62.300 0.044 0.000 1.060 215 V CB 0.176 32.041 31.823 0.069 0.000 0.820 215 V HN 0.680 nan 8.190 nan 0.000 0.447 216 A N 0.814 123.648 122.820 0.025 0.000 2.601 216 A HA 0.809 5.031 4.320 -0.164 0.000 0.291 216 A C -1.089 176.538 177.584 0.072 0.000 1.075 216 A CA -0.050 52.018 52.037 0.052 0.000 0.671 216 A CB 1.573 20.628 19.000 0.091 0.000 1.277 216 A HN 0.736 nan 8.150 nan 0.000 0.417 217 E N 0.113 120.385 120.200 0.120 0.000 2.407 217 E HA 0.830 5.082 4.350 -0.164 0.000 0.279 217 E C -1.432 175.295 176.600 0.211 0.000 1.012 217 E CA -0.713 55.762 56.400 0.125 0.000 0.800 217 E CB 1.896 31.646 29.700 0.083 0.000 1.276 217 E HN 1.211 nan 8.360 nan 0.000 0.452 218 I N 0.039 120.715 120.570 0.176 0.000 2.897 218 I HA 0.363 4.435 4.170 -0.164 0.000 0.299 218 I C -2.097 174.120 176.117 0.166 0.000 1.527 218 I CA -0.722 60.709 61.300 0.217 0.000 0.979 218 I CB 2.175 40.304 38.000 0.215 0.000 1.360 218 I HN 0.664 nan 8.210 nan 0.000 0.495 219 K N 5.487 126.028 120.400 0.235 0.000 2.274 219 K HA 0.503 4.724 4.320 -0.164 0.000 0.262 219 K C -0.062 176.702 176.600 0.275 0.000 0.961 219 K CA -0.550 55.842 56.287 0.175 0.000 0.833 219 K CB 1.242 33.851 32.500 0.181 0.000 1.102 219 K HN 0.575 nan 8.250 nan 0.000 0.436 220 I N 0.207 120.821 120.570 0.073 0.000 3.941 220 I HA 0.459 4.531 4.170 -0.164 0.000 0.335 220 I C 0.323 176.428 176.117 -0.020 0.000 1.402 220 I CA -0.282 61.090 61.300 0.122 0.000 1.112 220 I CB 1.018 39.054 38.000 0.059 0.000 1.043 220 I HN 0.645 nan 8.210 nan 0.000 0.395 221 G N 0.211 108.714 108.800 -0.495 0.000 2.335 221 G HA2 0.305 4.167 3.960 -0.164 0.000 0.291 221 G HA3 0.305 4.167 3.960 -0.164 0.000 0.291 221 G C -0.550 173.891 174.900 -0.764 0.000 1.261 221 G CA -0.416 44.349 45.100 -0.559 0.000 0.871 221 G HN -0.055 nan 8.290 nan 0.000 0.491 222 I N 0.248 120.625 120.570 -0.321 0.000 3.526 222 I HA 0.356 4.427 4.170 -0.164 0.000 0.294 222 I C 0.686 176.764 176.117 -0.064 0.000 1.229 222 I CA 0.704 61.880 61.300 -0.208 0.000 1.408 222 I CB 0.600 38.637 38.000 0.061 0.000 1.127 222 I HN 0.562 nan 8.210 nan 0.000 0.439 223 E N 0.323 120.544 120.200 0.036 0.000 2.304 223 E HA 0.727 4.979 4.350 -0.164 0.000 0.277 223 E C -1.382 175.230 176.600 0.019 0.000 0.898 223 E CA -0.649 55.788 56.400 0.061 0.000 0.764 223 E CB 1.842 31.660 29.700 0.197 0.000 1.216 223 E HN 0.075 nan 8.360 nan 0.000 0.419 224 A N 3.264 126.010 122.820 -0.122 0.000 2.583 224 A HA 0.738 4.960 4.320 -0.164 0.000 0.289 224 A C -0.460 176.900 177.584 -0.373 0.000 1.151 224 A CA -0.569 51.351 52.037 -0.196 0.000 0.695 224 A CB 1.632 20.571 19.000 -0.102 0.000 1.290 224 A HN 0.587 nan 8.150 nan 0.000 0.419 225 R N -0.690 119.602 120.500 -0.347 0.000 2.871 225 R HA 0.275 4.517 4.340 -0.164 0.000 0.176 225 R C 0.542 176.732 176.300 -0.184 0.000 0.830 225 R CA 0.758 56.628 56.100 -0.383 0.000 1.160 225 R CB -0.082 29.870 30.300 -0.580 0.000 1.614 225 R HN 0.641 nan 8.270 nan 0.000 0.596 226 S N 0.573 116.188 115.700 -0.142 0.000 2.593 226 S HA 0.697 5.069 4.470 -0.164 0.000 0.297 226 S C -0.895 173.626 174.600 -0.131 0.000 1.112 226 S CA -0.469 57.659 58.200 -0.121 0.000 1.043 226 S CB 1.487 64.617 63.200 -0.117 0.000 1.054 226 S HN -0.006 nan 8.310 nan 0.000 0.516 227 V N 2.090 121.913 119.914 -0.153 0.000 3.147 227 V HA 0.922 4.944 4.120 -0.164 0.000 0.306 227 V C -1.738 174.240 176.094 -0.193 0.000 1.209 227 V CA -0.383 61.815 62.300 -0.170 0.000 1.023 227 V CB 2.318 34.059 31.823 -0.137 0.000 1.059 227 V HN 1.039 nan 8.190 nan 0.000 0.435 228 E N 2.025 122.095 120.200 -0.218 0.000 2.396 228 E HA 0.634 4.885 4.350 -0.164 0.000 0.280 228 E C -1.869 174.662 176.600 -0.116 0.000 1.065 228 E CA -0.153 56.143 56.400 -0.173 0.000 0.831 228 E CB 2.138 31.715 29.700 -0.204 0.000 1.272 228 E HN 0.877 nan 8.360 nan 0.000 0.443 229 S N 0.862 116.584 115.700 0.038 0.000 2.568 229 S HA 0.638 5.010 4.470 -0.164 0.000 0.302 229 S C -0.930 173.840 174.600 0.284 0.000 1.082 229 S CA -0.183 58.092 58.200 0.125 0.000 1.009 229 S CB 0.730 63.951 63.200 0.036 0.000 1.069 229 S HN 0.709 nan 8.310 nan 0.000 0.500 230 S N 3.153 118.994 115.700 0.234 0.000 2.515 230 S HA 0.272 4.644 4.470 -0.164 0.000 0.285 230 S C 0.159 174.789 174.600 0.050 0.000 1.265 230 S CA -0.261 57.930 58.200 -0.014 0.000 1.079 230 S CB 0.330 63.339 63.200 -0.319 0.000 0.877 230 S HN 0.752 nan 8.310 nan 0.000 0.493 231 K N 1.281 121.702 120.400 0.034 0.000 2.438 231 K HA 0.222 4.444 4.320 -0.164 0.000 0.205 231 K C -0.495 176.123 176.600 0.031 0.000 1.033 231 K CA -0.313 55.971 56.287 -0.005 0.000 1.089 231 K CB 0.283 32.707 32.500 -0.127 0.000 0.857 231 K HN 0.645 nan 8.250 nan 0.000 0.522 232 F N 2.824 122.768 119.950 -0.009 0.000 2.389 232 F HA 0.151 4.579 4.527 -0.165 0.000 0.337 232 F C 0.546 176.456 175.800 0.183 0.000 1.112 232 F CA -0.916 57.098 58.000 0.023 0.000 1.192 232 F CB 0.647 39.595 39.000 -0.088 0.000 1.185 232 F HN -0.240 nan 8.300 nan 0.000 0.552 233 K N 3.534 123.500 120.400 -0.724 0.000 2.453 233 K HA 0.323 4.545 4.320 -0.164 0.000 0.280 233 K C 0.777 177.300 176.600 -0.128 0.000 1.045 233 K CA 1.133 57.183 56.287 -0.395 0.000 1.059 233 K CB -0.302 31.923 32.500 -0.460 0.000 0.901 233 K HN 1.007 nan 8.250 nan 0.000 0.475 234 G N 3.790 112.576 108.800 -0.022 0.000 2.144 234 G HA2 -0.249 3.613 3.960 -0.164 0.000 0.218 234 G HA3 -0.249 3.613 3.960 -0.164 0.000 0.218 234 G C -0.206 174.570 174.900 -0.207 0.000 0.988 234 G CA 0.127 45.174 45.100 -0.088 0.000 0.659 234 G HN 0.690 nan 8.290 nan 0.000 0.522 235 Y N 0.935 121.266 120.300 0.051 0.000 2.721 235 Y HA 0.339 4.791 4.550 -0.163 0.000 0.251 235 Y C 0.911 176.795 175.900 -0.027 0.000 1.136 235 Y CA -0.815 57.319 58.100 0.057 0.000 1.142 235 Y CB 0.521 39.117 38.460 0.227 0.000 1.212 235 Y HN 0.305 nan 8.280 nan 0.000 0.565 236 E N 1.508 121.744 120.200 0.061 0.000 2.480 236 E HA -0.070 4.181 4.350 -0.164 0.000 0.258 236 E C -0.310 176.277 176.600 -0.021 0.000 0.984 236 E CA 0.712 57.123 56.400 0.018 0.000 0.930 236 E CB 0.227 29.928 29.700 0.001 0.000 0.936 236 E HN 0.370 nan 8.360 nan 0.000 0.466 237 D N 1.904 122.291 120.400 -0.022 0.000 2.983 237 D HA -0.230 4.312 4.640 -0.164 0.000 0.225 237 D C 0.844 177.056 176.300 -0.148 0.000 1.174 237 D CA 0.607 54.574 54.000 -0.055 0.000 0.831 237 D CB -0.472 40.320 40.800 -0.014 0.000 1.104 237 D HN 0.382 nan 8.370 nan 0.000 0.421 238 R N -0.993 119.391 120.500 -0.194 0.000 2.055 238 R HA 0.071 4.313 4.340 -0.164 0.000 0.226 238 R C 0.395 176.226 176.300 -0.782 0.000 1.135 238 R CA 1.355 57.169 56.100 -0.476 0.000 0.959 238 R CB 0.036 30.094 30.300 -0.404 0.000 0.854 238 R HN 0.356 nan 8.270 nan 0.000 0.431 239 Y N -1.602 118.636 120.300 -0.103 0.000 2.553 239 Y HA 0.364 4.816 4.550 -0.164 0.000 0.347 239 Y C -0.300 175.593 175.900 -0.012 0.000 1.019 239 Y CA -0.823 57.230 58.100 -0.078 0.000 1.032 239 Y CB 2.174 40.558 38.460 -0.127 0.000 1.284 239 Y HN -0.284 nan 8.280 nan 0.000 0.466 240 T N 3.521 118.143 114.554 0.112 0.000 2.881 240 T HA 0.595 4.847 4.350 -0.164 0.000 0.290 240 T C -1.187 173.415 174.700 -0.164 0.000 1.000 240 T CA -0.499 61.577 62.100 -0.039 0.000 0.978 240 T CB 1.154 69.980 68.868 -0.071 0.000 0.997 240 T HN 0.559 nan 8.240 nan 0.000 0.443 241 I N 2.145 122.462 120.570 -0.422 0.000 2.797 241 I HA 0.856 4.927 4.170 -0.164 0.000 0.307 241 I C -1.165 174.755 176.117 -0.328 0.000 1.033 241 I CA -0.901 60.107 61.300 -0.487 0.000 1.071 241 I CB 1.468 38.838 38.000 -1.050 0.000 1.255 241 I HN 0.765 nan 8.210 nan 0.000 0.445 242 A N 4.037 126.741 122.820 -0.192 0.000 2.520 242 A HA 0.766 4.987 4.320 -0.164 0.000 0.298 242 A C -0.847 176.714 177.584 -0.039 0.000 1.051 242 A CA -0.384 51.579 52.037 -0.122 0.000 0.690 242 A CB 1.522 20.475 19.000 -0.079 0.000 1.281 242 A HN 0.840 nan 8.150 nan 0.000 0.402 243 G N 0.211 108.989 108.800 -0.037 0.000 2.415 243 G HA2 0.749 4.610 3.960 -0.164 0.000 0.327 243 G HA3 0.749 4.610 3.960 -0.164 0.000 0.327 243 G C -0.241 174.696 174.900 0.062 0.000 1.182 243 G CA 0.209 45.338 45.100 0.047 0.000 0.924 243 G HN 1.568 nan 8.290 nan 0.000 0.470 244 A N 1.441 124.326 122.820 0.108 0.000 2.330 244 A HA 0.702 4.924 4.320 -0.164 0.000 0.329 244 A C 0.022 177.784 177.584 0.296 0.000 1.135 244 A CA -0.645 51.471 52.037 0.132 0.000 0.817 244 A CB 1.125 20.158 19.000 0.055 0.000 1.269 244 A HN 0.653 nan 8.150 nan 0.000 0.469 245 Y N -0.334 120.008 120.300 0.071 0.000 2.262 245 Y HA 0.132 4.584 4.550 -0.164 0.000 0.295 245 Y C 0.625 176.680 175.900 0.258 0.000 1.121 245 Y CA 0.306 58.492 58.100 0.145 0.000 1.144 245 Y CB 0.253 38.805 38.460 0.153 0.000 1.043 245 Y HN 0.667 nan 8.280 nan 0.000 0.528 246 W N 1.674 123.092 121.300 0.198 0.000 2.968 246 W HA 0.313 4.875 4.660 -0.164 0.000 0.337 246 W C -3.111 173.449 176.519 0.068 0.000 1.060 246 W CA -2.199 55.220 57.345 0.124 0.000 1.240 246 W CB 2.099 31.639 29.460 0.134 0.000 1.370 246 W HN -0.135 nan 8.180 nan 0.000 0.459 247 P HA 0.168 nan 4.420 nan 0.000 0.274 247 P C -2.555 174.471 177.300 -0.456 0.000 1.256 247 P CA -0.926 61.548 63.100 -1.043 0.000 0.795 247 P CB 0.327 31.603 31.700 -0.706 0.000 1.038 248 P HA 0.078 nan 4.420 nan 0.000 0.268 248 P C -0.772 176.441 177.300 -0.145 0.000 1.485 248 P CA 0.555 63.556 63.100 -0.165 0.000 1.102 248 P CB -0.409 31.214 31.700 -0.128 0.000 1.501 249 Q N 2.668 122.418 119.800 -0.084 0.000 2.756 249 Q HA 0.582 4.824 4.340 -0.164 0.000 0.295 249 Q C -1.629 174.376 176.000 0.009 0.000 0.903 249 Q CA -0.992 54.744 55.803 -0.113 0.000 0.768 249 Q CB 1.148 29.780 28.738 -0.177 0.000 1.472 249 Q HN 0.180 nan 8.270 nan 0.000 0.416 250 F N -0.916 119.000 119.950 -0.057 0.000 2.588 250 F HA 0.984 5.413 4.527 -0.163 0.000 0.314 250 F C -1.415 174.342 175.800 -0.072 0.000 1.069 250 F CA -0.797 57.161 58.000 -0.070 0.000 0.931 250 F CB 1.866 40.812 39.000 -0.090 0.000 1.260 250 F HN 0.835 nan 8.300 nan 0.000 0.465 251 A N 2.838 125.765 122.820 0.179 0.000 2.435 251 A HA 0.844 5.066 4.320 -0.164 0.000 0.304 251 A C -1.344 176.287 177.584 0.078 0.000 1.064 251 A CA -0.841 51.236 52.037 0.067 0.000 0.727 251 A CB 1.187 20.194 19.000 0.012 0.000 1.284 251 A HN 0.814 nan 8.150 nan 0.000 0.415 252 I N 1.627 122.225 120.570 0.046 0.000 2.441 252 I HA 0.527 4.599 4.170 -0.164 0.000 0.295 252 I C -0.274 175.836 176.117 -0.012 0.000 0.994 252 I CA -0.195 61.114 61.300 0.015 0.000 1.144 252 I CB 1.945 39.966 38.000 0.035 0.000 1.314 252 I HN 0.692 nan 8.210 nan 0.000 0.445 253 M N 3.456 123.058 119.600 0.003 0.000 2.691 253 M HA 0.356 4.738 4.480 -0.164 0.000 0.293 253 M C -0.693 175.637 176.300 0.050 0.000 1.259 253 M CA -0.814 54.465 55.300 -0.036 0.000 0.827 253 M CB 1.668 34.202 32.600 -0.109 0.000 1.753 253 M HN 0.380 nan 8.290 nan 0.000 0.465 254 D N 0.734 121.106 120.400 -0.047 0.000 2.417 254 D HA 0.090 4.632 4.640 -0.164 0.000 0.250 254 D C 0.783 177.024 176.300 -0.098 0.000 1.166 254 D CA 0.426 54.391 54.000 -0.057 0.000 0.881 254 D CB 1.442 42.184 40.800 -0.096 0.000 1.164 254 D HN 0.803 nan 8.370 nan 0.000 0.467 255 G N 3.268 111.979 108.800 -0.149 0.000 2.776 255 G HA2 -0.182 3.679 3.960 -0.164 0.000 0.209 255 G HA3 -0.182 3.679 3.960 -0.164 0.000 0.209 255 G C 1.243 176.015 174.900 -0.213 0.000 1.145 255 G CA 0.250 45.256 45.100 -0.158 0.000 0.791 255 G HN 0.477 nan 8.290 nan 0.000 0.530 256 E N -0.207 119.877 120.200 -0.193 0.000 2.330 256 E HA 0.021 4.273 4.350 -0.164 0.000 0.200 256 E C 2.416 178.917 176.600 -0.165 0.000 0.922 256 E CA 1.274 57.544 56.400 -0.216 0.000 0.935 256 E CB 0.339 29.961 29.700 -0.130 0.000 0.917 256 E HN 0.312 nan 8.360 nan 0.000 0.491 257 T N -2.591 111.929 114.554 -0.057 0.000 2.975 257 T HA 0.252 4.504 4.350 -0.164 0.000 0.261 257 T C 0.942 175.759 174.700 0.196 0.000 0.984 257 T CA 0.137 62.294 62.100 0.096 0.000 0.911 257 T CB 0.241 69.243 68.868 0.224 0.000 1.127 257 T HN 0.156 nan 8.240 nan 0.000 0.514 258 L N 0.396 121.614 121.223 -0.008 0.000 4.800 258 L HA -0.145 4.097 4.340 -0.164 0.000 0.412 258 L C 0.292 176.873 176.870 -0.481 0.000 1.063 258 L CA 0.465 55.247 54.840 -0.096 0.000 1.114 258 L CB -1.723 40.372 42.059 0.060 0.000 2.089 258 L HN 0.588 nan 8.230 nan 0.000 0.686 259 E N 3.037 122.829 120.200 -0.680 0.000 2.417 259 E HA 0.143 4.394 4.350 -0.164 0.000 0.261 259 E C -2.040 174.127 176.600 -0.722 0.000 1.000 259 E CA -1.469 54.103 56.400 -1.379 0.000 0.919 259 E CB 0.787 29.890 29.700 -0.995 0.000 0.955 259 E HN 0.012 nan 8.360 nan 0.000 0.455 260 P HA 0.002 nan 4.420 nan 0.000 0.271 260 P C -0.462 176.699 177.300 -0.231 0.000 1.220 260 P CA -0.039 62.870 63.100 -0.318 0.000 0.768 260 P CB 0.976 32.536 31.700 -0.234 0.000 0.848 261 K N 1.299 121.618 120.400 -0.135 0.000 2.309 261 K HA 0.196 4.418 4.320 -0.164 0.000 0.210 261 K C 0.586 177.145 176.600 -0.068 0.000 1.114 261 K CA 0.886 57.123 56.287 -0.083 0.000 0.912 261 K CB 0.162 32.645 32.500 -0.028 0.000 1.198 261 K HN 0.446 nan 8.250 nan 0.000 0.471 262 Q N 0.242 120.006 119.800 -0.060 0.000 2.397 262 Q HA 0.534 4.776 4.340 -0.164 0.000 0.275 262 Q C -0.832 175.119 176.000 -0.083 0.000 1.090 262 Q CA -0.441 55.324 55.803 -0.063 0.000 0.809 262 Q CB 2.803 31.517 28.738 -0.041 0.000 1.362 262 Q HN 0.122 nan 8.270 nan 0.000 0.431 263 I N 1.220 121.710 120.570 -0.133 0.000 2.512 263 I HA 0.442 4.514 4.170 -0.164 0.000 0.287 263 I C -0.716 175.208 176.117 -0.321 0.000 1.069 263 I CA -0.918 60.263 61.300 -0.198 0.000 1.056 263 I CB 2.142 40.061 38.000 -0.136 0.000 1.229 263 I HN 0.114 nan 8.210 nan 0.000 0.429 264 V N 4.114 123.655 119.914 -0.622 0.000 2.604 264 V HA 0.386 4.407 4.120 -0.164 0.000 0.305 264 V C 0.109 175.821 176.094 -0.636 0.000 1.043 264 V CA -0.622 61.247 62.300 -0.719 0.000 0.888 264 V CB 2.036 33.192 31.823 -1.112 0.000 0.995 264 V HN 0.784 nan 8.190 nan 0.000 0.429 265 S N 2.208 117.700 115.700 -0.347 0.000 2.537 265 S HA 0.271 4.643 4.470 -0.164 0.000 0.275 265 S C 1.081 175.593 174.600 -0.147 0.000 1.272 265 S CA 0.180 58.248 58.200 -0.219 0.000 1.050 265 S CB 1.121 64.240 63.200 -0.135 0.000 0.961 265 S HN 1.022 nan 8.310 nan 0.000 0.496 266 T N 2.135 116.634 114.554 -0.091 0.000 3.086 266 T HA 0.291 4.542 4.350 -0.164 0.000 0.250 266 T C 0.532 175.221 174.700 -0.017 0.000 1.074 266 T CA -0.303 61.787 62.100 -0.017 0.000 0.988 266 T CB -0.172 68.714 68.868 0.030 0.000 0.988 266 T HN 0.585 nan 8.240 nan 0.000 0.530 267 R N 1.216 121.710 120.500 -0.011 0.000 2.522 267 R HA 0.519 4.761 4.340 -0.164 0.000 0.284 267 R C 0.770 177.132 176.300 0.102 0.000 1.032 267 R CA 0.646 56.766 56.100 0.033 0.000 1.049 267 R CB 0.356 30.730 30.300 0.122 0.000 0.956 267 R HN 0.562 nan 8.270 nan 0.000 0.422 268 G N 1.735 110.560 108.800 0.042 0.000 2.428 268 G HA2 0.220 4.082 3.960 -0.164 0.000 0.305 268 G HA3 0.220 4.082 3.960 -0.164 0.000 0.305 268 G C -1.420 173.526 174.900 0.077 0.000 1.260 268 G CA -0.911 44.272 45.100 0.139 0.000 0.853 268 G HN 0.228 nan 8.290 nan 0.000 0.480 269 M N 2.136 121.797 119.600 0.101 0.000 2.216 269 M HA 0.366 4.748 4.480 -0.164 0.000 0.356 269 M C 1.011 177.315 176.300 0.006 0.000 1.205 269 M CA -0.606 54.738 55.300 0.074 0.000 1.122 269 M CB 0.448 33.096 32.600 0.080 0.000 1.571 269 M HN 0.799 nan 8.290 nan 0.000 0.464 270 T N -0.996 113.554 114.554 -0.006 0.000 2.813 270 T HA 0.253 4.505 4.350 -0.164 0.000 0.297 270 T C 1.090 175.769 174.700 -0.036 0.000 1.036 270 T CA -0.723 61.349 62.100 -0.047 0.000 1.044 270 T CB 1.249 70.093 68.868 -0.041 0.000 0.993 270 T HN 0.503 nan 8.240 nan 0.000 0.535 271 V N 1.125 121.005 119.914 -0.056 0.000 2.535 271 V HA -0.025 3.997 4.120 -0.164 0.000 0.246 271 V C 2.079 178.157 176.094 -0.026 0.000 1.045 271 V CA 2.137 64.413 62.300 -0.039 0.000 1.058 271 V CB -0.735 31.059 31.823 -0.049 0.000 0.689 271 V HN 1.042 nan 8.190 nan 0.000 0.461 272 D N 0.133 120.514 120.400 -0.030 0.000 2.121 272 D HA -0.154 4.388 4.640 -0.164 0.000 0.209 272 D C 2.019 178.318 176.300 -0.001 0.000 0.981 272 D CA 2.311 56.303 54.000 -0.012 0.000 0.875 272 D CB -1.329 39.466 40.800 -0.008 0.000 1.016 272 D HN 0.523 nan 8.370 nan 0.000 0.452 273 T N -3.383 111.172 114.554 0.002 0.000 3.067 273 T HA -0.004 4.247 4.350 -0.164 0.000 0.261 273 T C 0.877 175.585 174.700 0.014 0.000 1.110 273 T CA 0.498 62.605 62.100 0.012 0.000 1.113 273 T CB -0.521 68.358 68.868 0.019 0.000 0.917 273 T HN 0.334 nan 8.240 nan 0.000 0.499 274 Q N 1.685 121.491 119.800 0.011 0.000 2.468 274 Q HA -0.152 4.090 4.340 -0.164 0.000 0.289 274 Q C -0.295 175.728 176.000 0.038 0.000 1.299 274 Q CA 0.762 56.577 55.803 0.019 0.000 0.838 274 Q CB -2.155 26.593 28.738 0.015 0.000 1.195 274 Q HN 0.910 nan 8.270 nan 0.000 0.456 275 T N -3.744 110.837 114.554 0.046 0.000 2.940 275 T HA 0.529 4.780 4.350 -0.164 0.000 0.288 275 T C -0.608 174.159 174.700 0.111 0.000 1.045 275 T CA -0.889 61.256 62.100 0.074 0.000 1.018 275 T CB 1.322 70.223 68.868 0.055 0.000 1.151 275 T HN 0.234 nan 8.240 nan 0.000 0.529 276 Y N 1.792 122.103 120.300 0.018 0.000 2.402 276 Y HA 0.327 4.778 4.550 -0.164 0.000 0.333 276 Y C 0.215 176.140 175.900 0.041 0.000 1.076 276 Y CA -0.438 57.680 58.100 0.030 0.000 1.299 276 Y CB 0.183 38.650 38.460 0.012 0.000 1.197 276 Y HN 0.767 nan 8.280 nan 0.000 0.517 277 H N 8.474 127.109 119.070 -0.725 0.000 2.511 277 H HA 0.303 4.761 4.556 -0.163 0.000 0.328 277 H C -2.209 172.602 175.328 -0.862 0.000 1.044 277 H CA -2.467 53.231 56.048 -0.583 0.000 1.212 277 H CB 2.197 31.770 29.762 -0.315 0.000 1.428 277 H HN 0.506 nan 8.280 nan 0.000 0.483 278 P HA 0.010 nan 4.420 nan 0.000 0.237 278 P C -0.141 177.232 177.300 0.122 0.000 1.178 278 P CA 0.828 63.837 63.100 -0.152 0.000 0.766 278 P CB 0.473 32.173 31.700 0.001 0.000 0.876 279 E N -0.592 119.803 120.200 0.324 0.000 3.428 279 E HA 0.195 4.447 4.350 -0.164 0.000 0.286 279 E C -2.783 173.885 176.600 0.114 0.000 1.204 279 E CA -1.645 54.935 56.400 0.301 0.000 1.015 279 E CB 0.776 30.723 29.700 0.412 0.000 1.370 279 E HN -0.001 nan 8.360 nan 0.000 0.391 280 P HA 0.227 nan 4.420 nan 0.000 0.283 280 P C -0.860 176.369 177.300 -0.118 0.000 1.412 280 P CA -0.350 62.626 63.100 -0.207 0.000 0.912 280 P CB 0.290 31.876 31.700 -0.190 0.000 1.132 281 R N 1.640 122.046 120.500 -0.157 0.000 2.643 281 R HA 0.294 4.535 4.340 -0.164 0.000 0.270 281 R C -0.065 176.191 176.300 -0.073 0.000 1.061 281 R CA -0.532 55.465 56.100 -0.171 0.000 1.107 281 R CB 0.357 30.314 30.300 -0.572 0.000 0.999 281 R HN 0.197 nan 8.270 nan 0.000 0.460 282 V N 3.167 123.126 119.914 0.076 0.000 2.432 282 V HA 0.266 4.288 4.120 -0.164 0.000 0.271 282 V C 0.695 176.911 176.094 0.203 0.000 1.046 282 V CA 0.126 62.497 62.300 0.118 0.000 0.945 282 V CB 0.796 32.700 31.823 0.136 0.000 0.992 282 V HN 1.007 nan 8.190 nan 0.000 0.471 283 A N 5.164 128.056 122.820 0.119 0.000 3.770 283 A HA 0.868 5.090 4.320 -0.164 0.000 0.186 283 A C 0.982 178.568 177.584 0.004 0.000 1.796 283 A CA 0.323 52.429 52.037 0.115 0.000 1.822 283 A CB -0.472 18.583 19.000 0.092 0.000 1.392 283 A HN 1.037 nan 8.150 nan 0.000 0.461 284 A N -0.749 122.051 122.820 -0.033 0.000 2.425 284 A HA 0.562 4.784 4.320 -0.164 0.000 0.242 284 A C -0.286 177.235 177.584 -0.105 0.000 1.077 284 A CA 0.237 52.242 52.037 -0.052 0.000 0.781 284 A CB -0.321 18.696 19.000 0.027 0.000 1.020 284 A HN 0.534 nan 8.150 nan 0.000 0.494 285 I N 1.202 121.666 120.570 -0.176 0.000 2.619 285 I HA 0.508 4.580 4.170 -0.164 0.000 0.292 285 I C -0.841 175.091 176.117 -0.307 0.000 1.100 285 I CA -0.262 60.877 61.300 -0.269 0.000 1.043 285 I CB 1.989 39.820 38.000 -0.282 0.000 1.239 285 I HN 0.656 nan 8.210 nan 0.000 0.420 286 I N 4.010 124.337 120.570 -0.404 0.000 2.692 286 I HA 0.631 4.703 4.170 -0.164 0.000 0.293 286 I C -0.690 175.317 176.117 -0.183 0.000 1.200 286 I CA -0.455 60.598 61.300 -0.411 0.000 1.036 286 I CB 1.969 39.427 38.000 -0.904 0.000 1.258 286 I HN 0.703 nan 8.210 nan 0.000 0.421 287 A N 4.987 127.822 122.820 0.024 0.000 2.328 287 A HA 0.529 4.751 4.320 -0.164 0.000 0.284 287 A C -0.027 177.609 177.584 0.087 0.000 1.160 287 A CA -0.152 51.944 52.037 0.099 0.000 0.818 287 A CB 0.915 19.982 19.000 0.112 0.000 1.087 287 A HN 0.709 nan 8.150 nan 0.000 0.504 288 S N 0.560 116.272 115.700 0.021 0.000 2.576 288 S HA 0.200 4.572 4.470 -0.164 0.000 0.276 288 S C 0.660 175.201 174.600 -0.098 0.000 1.339 288 S CA -0.335 57.909 58.200 0.074 0.000 1.039 288 S CB 0.083 63.263 63.200 -0.033 0.000 0.902 288 S HN 0.717 nan 8.310 nan 0.000 0.516 289 H N 2.027 121.120 119.070 0.039 0.000 2.740 289 H HA 0.231 4.688 4.556 -0.164 0.000 0.265 289 H C 0.964 176.358 175.328 0.110 0.000 0.978 289 H CA -0.002 56.079 56.048 0.055 0.000 1.198 289 H CB 0.561 30.247 29.762 -0.127 0.000 1.467 289 H HN 0.646 nan 8.280 nan 0.000 0.511 290 E N 0.395 120.611 120.200 0.026 0.000 2.276 290 E HA 0.052 4.304 4.350 -0.164 0.000 0.193 290 E C 0.217 176.474 176.600 -0.571 0.000 0.983 290 E CA 0.640 56.902 56.400 -0.230 0.000 0.861 290 E CB 0.680 30.130 29.700 -0.418 0.000 0.817 290 E HN 0.461 nan 8.360 nan 0.000 0.485 291 H N -0.993 117.883 119.070 -0.324 0.000 3.008 291 H HA 0.279 4.737 4.556 -0.164 0.000 0.354 291 H C -2.467 172.015 175.328 -1.410 0.000 1.252 291 H CA -2.181 53.325 56.048 -0.903 0.000 1.117 291 H CB 1.771 31.219 29.762 -0.522 0.000 1.857 291 H HN -0.217 nan 8.280 nan 0.000 0.547 292 P HA 0.235 nan 4.420 nan 0.000 0.231 292 P C -0.785 175.447 177.300 -1.780 0.000 1.811 292 P CA 0.055 62.151 63.100 -1.672 0.000 1.051 292 P CB 0.043 30.826 31.700 -1.528 0.000 1.951 293 E N 0.552 120.028 120.200 -1.207 0.000 2.429 293 E HA 0.552 4.804 4.350 -0.164 0.000 0.276 293 E C -1.037 175.247 176.600 -0.527 0.000 0.953 293 E CA -0.756 55.143 56.400 -0.835 0.000 0.787 293 E CB 1.287 30.707 29.700 -0.465 0.000 1.307 293 E HN -0.014 nan 8.360 nan 0.000 0.458 294 F N 1.011 120.869 119.950 -0.154 0.000 2.450 294 F HA 0.470 4.899 4.527 -0.164 0.000 0.332 294 F C 0.016 175.665 175.800 -0.252 0.000 1.093 294 F CA -0.762 57.147 58.000 -0.151 0.000 1.003 294 F CB 1.012 39.916 39.000 -0.161 0.000 1.151 294 F HN 0.215 nan 8.300 nan 0.000 0.474 295 I N 4.144 124.657 120.570 -0.096 0.000 2.328 295 I HA 0.349 4.421 4.170 -0.164 0.000 0.287 295 I C -0.972 174.958 176.117 -0.310 0.000 1.012 295 I CA -0.678 60.470 61.300 -0.253 0.000 1.195 295 I CB 1.029 38.773 38.000 -0.427 0.000 1.350 295 I HN 0.136 nan 8.210 nan 0.000 0.464 296 V N 5.763 125.520 119.914 -0.261 0.000 2.483 296 V HA 0.363 4.385 4.120 -0.164 0.000 0.295 296 V C -0.029 175.985 176.094 -0.134 0.000 1.035 296 V CA -0.829 61.315 62.300 -0.260 0.000 0.896 296 V CB 1.748 33.321 31.823 -0.417 0.000 0.986 296 V HN 0.584 nan 8.190 nan 0.000 0.447 297 N N 2.629 121.285 118.700 -0.074 0.000 2.422 297 N HA 0.477 5.119 4.740 -0.164 0.000 0.266 297 N C -0.808 174.698 175.510 -0.006 0.000 1.007 297 N CA -0.180 52.871 53.050 0.002 0.000 0.941 297 N CB 1.857 40.380 38.487 0.060 0.000 1.115 297 N HN 0.451 nan 8.380 nan 0.000 0.492 298 V N 3.652 123.556 119.914 -0.017 0.000 2.313 298 V HA 0.197 4.218 4.120 -0.164 0.000 0.278 298 V C 1.491 177.537 176.094 -0.079 0.000 1.017 298 V CA -0.753 61.526 62.300 -0.034 0.000 0.823 298 V CB 1.342 33.148 31.823 -0.030 0.000 1.010 298 V HN 0.655 nan 8.190 nan 0.000 0.443 299 K N 3.595 123.944 120.400 -0.085 0.000 1.980 299 K HA -0.225 3.997 4.320 -0.164 0.000 0.229 299 K C 1.679 178.098 176.600 -0.302 0.000 1.026 299 K CA 2.432 58.647 56.287 -0.121 0.000 1.055 299 K CB 0.010 32.465 32.500 -0.076 0.000 0.741 299 K HN 0.709 nan 8.250 nan 0.000 0.448 300 E N -0.342 119.597 120.200 -0.435 0.000 2.233 300 E HA -0.182 4.070 4.350 -0.164 0.000 0.199 300 E C 1.663 177.896 176.600 -0.611 0.000 1.004 300 E CA 2.060 58.030 56.400 -0.717 0.000 0.819 300 E CB -0.189 28.934 29.700 -0.960 0.000 0.738 300 E HN 0.663 nan 8.360 nan 0.000 0.478 301 T N -3.916 110.395 114.554 -0.406 0.000 3.086 301 T HA 0.295 4.547 4.350 -0.164 0.000 0.250 301 T C 1.396 175.981 174.700 -0.193 0.000 1.074 301 T CA 0.071 62.015 62.100 -0.261 0.000 0.988 301 T CB 0.369 69.132 68.868 -0.175 0.000 0.988 301 T HN 0.222 nan 8.240 nan 0.000 0.530 302 G N 2.477 111.151 108.800 -0.209 0.000 2.366 302 G HA2 -0.211 3.651 3.960 -0.164 0.000 0.299 302 G HA3 -0.211 3.651 3.960 -0.164 0.000 0.299 302 G C -0.304 174.547 174.900 -0.080 0.000 1.020 302 G CA -0.102 44.917 45.100 -0.134 0.000 1.026 302 G HN 0.543 nan 8.290 nan 0.000 0.512 303 K N -0.660 119.699 120.400 -0.068 0.000 2.316 303 K HA 0.682 4.903 4.320 -0.164 0.000 0.251 303 K C -0.340 176.245 176.600 -0.025 0.000 0.934 303 K CA -0.951 55.312 56.287 -0.041 0.000 0.802 303 K CB 2.731 35.211 32.500 -0.034 0.000 1.171 303 K HN 0.106 nan 8.250 nan 0.000 0.426 304 V N 4.119 124.022 119.914 -0.017 0.000 2.350 304 V HA 0.367 4.389 4.120 -0.164 0.000 0.285 304 V C -0.259 175.815 176.094 -0.033 0.000 1.014 304 V CA -0.839 61.454 62.300 -0.012 0.000 0.831 304 V CB 1.044 32.880 31.823 0.023 0.000 1.000 304 V HN 0.499 nan 8.190 nan 0.000 0.433 305 L N 5.820 127.009 121.223 -0.057 0.000 2.289 305 L HA 0.553 4.795 4.340 -0.164 0.000 0.285 305 L C -0.359 176.449 176.870 -0.104 0.000 1.049 305 L CA -0.483 54.319 54.840 -0.063 0.000 0.804 305 L CB 1.298 43.334 42.059 -0.038 0.000 1.195 305 L HN 0.393 nan 8.230 nan 0.000 0.428 306 L N 4.762 125.931 121.223 -0.090 0.000 2.287 306 L HA 0.327 4.569 4.340 -0.164 0.000 0.280 306 L C -0.445 176.354 176.870 -0.120 0.000 1.055 306 L CA -0.592 54.179 54.840 -0.116 0.000 0.863 306 L CB 1.262 43.252 42.059 -0.115 0.000 1.245 306 L HN 0.358 nan 8.230 nan 0.000 0.432 307 V N 2.979 122.823 119.914 -0.116 0.000 2.372 307 V HA 0.107 4.128 4.120 -0.164 0.000 0.261 307 V C 0.633 176.645 176.094 -0.138 0.000 1.055 307 V CA -0.474 61.783 62.300 -0.070 0.000 0.930 307 V CB 0.890 32.685 31.823 -0.046 0.000 1.031 307 V HN 0.659 nan 8.190 nan 0.000 0.479 308 N N 4.294 122.875 118.700 -0.197 0.000 2.430 308 N HA 0.088 4.730 4.740 -0.164 0.000 0.265 308 N C 0.081 175.421 175.510 -0.283 0.000 1.100 308 N CA -0.294 52.541 53.050 -0.359 0.000 0.961 308 N CB 1.124 39.423 38.487 -0.312 0.000 1.075 308 N HN 0.736 nan 8.380 nan 0.000 0.478 309 Y N 2.548 122.654 120.300 -0.322 0.000 2.571 309 Y HA 0.341 4.793 4.550 -0.163 0.000 0.275 309 Y C 1.742 177.510 175.900 -0.220 0.000 1.179 309 Y CA -0.562 57.333 58.100 -0.342 0.000 1.242 309 Y CB -0.191 37.972 38.460 -0.494 0.000 1.126 309 Y HN 0.435 nan 8.280 nan 0.000 0.524 310 K N 0.845 121.151 120.400 -0.156 0.000 2.152 310 K HA -0.173 4.049 4.320 -0.164 0.000 0.206 310 K C -0.332 176.339 176.600 0.119 0.000 1.048 310 K CA 1.651 57.950 56.287 0.020 0.000 0.933 310 K CB 0.083 32.530 32.500 -0.088 0.000 0.721 310 K HN 0.341 nan 8.250 nan 0.000 0.447 311 D N 0.013 120.435 120.400 0.037 0.000 2.336 311 D HA 0.041 4.583 4.640 -0.164 0.000 0.248 311 D C 0.102 176.402 176.300 -0.000 0.000 1.326 311 D CA -0.287 53.738 54.000 0.042 0.000 0.973 311 D CB 0.785 41.595 40.800 0.016 0.000 1.255 311 D HN 0.123 nan 8.370 nan 0.000 0.558 312 I N 2.398 122.966 120.570 -0.003 0.000 2.830 312 I HA -0.120 3.951 4.170 -0.164 0.000 0.263 312 I C 0.872 176.972 176.117 -0.028 0.000 1.230 312 I CA 0.803 62.062 61.300 -0.069 0.000 1.480 312 I CB 0.407 38.325 38.000 -0.137 0.000 1.095 312 I HN 0.286 nan 8.210 nan 0.000 0.455 313 D N 1.061 121.461 120.400 -0.001 0.000 2.162 313 D HA -0.029 4.513 4.640 -0.164 0.000 0.203 313 D C 0.147 176.440 176.300 -0.012 0.000 0.967 313 D CA 0.866 54.864 54.000 -0.003 0.000 0.840 313 D CB 0.055 40.860 40.800 0.009 0.000 0.972 313 D HN 0.364 nan 8.370 nan 0.000 0.482 314 N N 1.153 119.845 118.700 -0.013 0.000 2.626 314 N HA 0.188 4.830 4.740 -0.164 0.000 0.249 314 N C -0.815 174.680 175.510 -0.025 0.000 1.021 314 N CA -0.378 52.661 53.050 -0.018 0.000 0.886 314 N CB 1.743 40.221 38.487 -0.016 0.000 1.149 314 N HN 0.011 nan 8.380 nan 0.000 0.517 315 L N 1.651 122.860 121.223 -0.023 0.000 2.360 315 L HA 0.279 4.521 4.340 -0.164 0.000 0.276 315 L C 0.150 177.005 176.870 -0.023 0.000 1.121 315 L CA 0.495 55.323 54.840 -0.019 0.000 0.845 315 L CB 0.579 42.641 42.059 0.005 0.000 1.143 315 L HN 0.327 nan 8.230 nan 0.000 0.452 316 T N 4.425 118.954 114.554 -0.042 0.000 2.771 316 T HA 0.617 4.869 4.350 -0.164 0.000 0.281 316 T C -0.719 173.950 174.700 -0.052 0.000 0.982 316 T CA -0.417 61.651 62.100 -0.054 0.000 0.978 316 T CB 1.237 70.054 68.868 -0.084 0.000 0.930 316 T HN 0.284 nan 8.240 nan 0.000 0.447 317 V N 3.376 123.271 119.914 -0.031 0.000 2.531 317 V HA 0.445 4.466 4.120 -0.164 0.000 0.301 317 V C 0.081 176.154 176.094 -0.035 0.000 1.034 317 V CA -0.831 61.458 62.300 -0.019 0.000 0.865 317 V CB 2.175 34.025 31.823 0.045 0.000 0.995 317 V HN 0.915 nan 8.190 nan 0.000 0.424 318 T N 3.123 117.644 114.554 -0.056 0.000 2.753 318 T HA 0.238 4.490 4.350 -0.164 0.000 0.297 318 T C 0.135 174.811 174.700 -0.040 0.000 0.981 318 T CA 0.031 62.097 62.100 -0.057 0.000 0.956 318 T CB 1.086 69.904 68.868 -0.083 0.000 0.936 318 T HN 0.615 nan 8.240 nan 0.000 0.463 319 S N 4.368 120.052 115.700 -0.026 0.000 2.411 319 S HA 0.479 4.851 4.470 -0.164 0.000 0.294 319 S C -0.025 174.562 174.600 -0.022 0.000 1.115 319 S CA -0.743 57.446 58.200 -0.018 0.000 1.071 319 S CB -0.339 62.857 63.200 -0.007 0.000 0.967 319 S HN 0.546 nan 8.310 nan 0.000 0.488 320 I N 4.521 125.076 120.570 -0.024 0.000 2.339 320 I HA 0.375 4.447 4.170 -0.164 0.000 0.290 320 I C 1.092 177.195 176.117 -0.024 0.000 0.994 320 I CA -0.807 60.479 61.300 -0.024 0.000 1.191 320 I CB 1.456 39.442 38.000 -0.022 0.000 1.343 320 I HN 0.647 nan 8.210 nan 0.000 0.458 321 G N 3.836 112.621 108.800 -0.025 0.000 2.403 321 G HA2 0.507 4.369 3.960 -0.164 0.000 0.259 321 G HA3 0.507 4.369 3.960 -0.164 0.000 0.259 321 G C 0.125 175.006 174.900 -0.031 0.000 1.244 321 G CA 0.236 45.319 45.100 -0.028 0.000 0.849 321 G HN 0.803 nan 8.290 nan 0.000 0.532 322 A N 1.990 124.789 122.820 -0.036 0.000 2.085 322 A HA 0.963 5.185 4.320 -0.164 0.000 0.202 322 A C 0.598 178.162 177.584 -0.034 0.000 2.124 322 A CA 0.754 52.768 52.037 -0.039 0.000 1.584 322 A CB 0.122 19.098 19.000 -0.040 0.000 1.136 322 A HN 2.072 nan 8.150 nan 0.000 0.493 323 A N -0.808 121.992 122.820 -0.033 0.000 2.594 323 A HA 0.707 4.929 4.320 -0.164 0.000 0.295 323 A C -3.183 174.380 177.584 -0.034 0.000 1.071 323 A CA -1.366 50.659 52.037 -0.019 0.000 0.685 323 A CB 0.473 19.476 19.000 0.005 0.000 1.285 323 A HN 0.193 nan 8.150 nan 0.000 0.405 324 P HA 0.370 nan 4.420 nan 0.000 0.266 324 P C -0.606 176.676 177.300 -0.031 0.000 1.193 324 P CA 0.772 63.764 63.100 -0.179 0.000 0.770 324 P CB -0.184 31.430 31.700 -0.143 0.000 0.836 325 F N -1.535 118.390 119.950 -0.042 0.000 2.975 325 F HA -0.191 4.237 4.527 -0.165 0.000 0.319 325 F C 0.169 175.969 175.800 -0.000 0.000 0.976 325 F CA 0.056 58.035 58.000 -0.034 0.000 1.072 325 F CB -2.253 36.724 39.000 -0.038 0.000 1.165 325 F HN 0.194 nan 8.300 nan 0.000 0.758 326 L N 1.270 122.544 121.223 0.085 0.000 2.453 326 L HA 0.212 4.454 4.340 -0.164 0.000 0.272 326 L C 1.336 178.315 176.870 0.183 0.000 1.182 326 L CA 0.352 55.246 54.840 0.090 0.000 0.858 326 L CB 0.855 42.933 42.059 0.031 0.000 1.120 326 L HN 0.523 nan 8.230 nan 0.000 0.474 327 H N 1.103 120.193 119.070 0.033 0.000 5.310 327 H HA 0.162 4.620 4.556 -0.164 0.000 0.095 327 H C -0.740 174.604 175.328 0.026 0.000 1.316 327 H CA -0.369 55.706 56.048 0.044 0.000 0.281 327 H CB 0.913 30.700 29.762 0.041 0.000 1.682 327 H HN 0.749 nan 8.280 nan 0.000 0.128 328 D N 0.198 120.518 120.400 -0.134 0.000 2.423 328 D HA 0.486 5.028 4.640 -0.164 0.000 0.255 328 D C 0.389 176.639 176.300 -0.082 0.000 1.174 328 D CA -0.229 53.675 54.000 -0.159 0.000 1.008 328 D CB 1.975 42.640 40.800 -0.225 0.000 1.101 328 D HN 0.744 nan 8.370 nan 0.000 0.516 329 G N -2.725 106.055 108.800 -0.033 0.000 2.322 329 G HA2 0.603 4.465 3.960 -0.164 0.000 0.295 329 G HA3 0.603 4.465 3.960 -0.164 0.000 0.295 329 G C -1.091 173.844 174.900 0.058 0.000 1.369 329 G CA -0.311 44.705 45.100 -0.139 0.000 0.821 329 G HN 0.911 nan 8.290 nan 0.000 0.536 330 G N -2.035 106.771 108.800 0.010 0.000 2.550 330 G HA2 0.529 4.391 3.960 -0.164 0.000 0.293 330 G HA3 0.529 4.391 3.960 -0.164 0.000 0.293 330 G C -1.338 173.773 174.900 0.351 0.000 1.402 330 G CA -0.871 44.384 45.100 0.259 0.000 0.784 330 G HN 0.672 nan 8.290 nan 0.000 0.482 331 W N 1.095 122.760 121.300 0.609 0.000 2.126 331 W HA 0.351 4.912 4.660 -0.166 0.000 0.346 331 W C 1.013 177.775 176.519 0.405 0.000 1.279 331 W CA -0.382 57.205 57.345 0.402 0.000 1.259 331 W CB 0.762 30.345 29.460 0.205 0.000 1.133 331 W HN 0.608 nan 8.180 nan 0.000 0.592 332 D N -0.348 120.444 120.400 0.653 0.000 2.423 332 D HA 0.002 4.543 4.640 -0.164 0.000 0.255 332 D C 1.313 177.867 176.300 0.424 0.000 1.174 332 D CA 0.197 54.491 54.000 0.490 0.000 1.008 332 D CB 0.826 41.891 40.800 0.442 0.000 1.101 332 D HN 0.425 nan 8.370 nan 0.000 0.516 333 S N -0.121 115.751 115.700 0.286 0.000 2.402 333 S HA -0.262 4.110 4.470 -0.164 0.000 0.233 333 S C 1.828 176.417 174.600 -0.020 0.000 1.030 333 S CA 1.697 59.971 58.200 0.122 0.000 1.003 333 S CB -0.857 62.389 63.200 0.077 0.000 0.813 333 S HN 0.619 nan 8.310 nan 0.000 0.477 334 S N 0.116 115.844 115.700 0.047 0.000 2.558 334 S HA 0.107 4.479 4.470 -0.164 0.000 0.217 334 S C 0.486 174.990 174.600 -0.160 0.000 0.975 334 S CA 0.250 58.404 58.200 -0.076 0.000 0.912 334 S CB -1.019 62.201 63.200 0.034 0.000 0.776 334 S HN 0.770 nan 8.310 nan 0.000 0.526 335 H N -0.077 118.846 119.070 -0.245 0.000 2.903 335 H HA -0.105 4.352 4.556 -0.165 0.000 0.285 335 H C 1.288 176.009 175.328 -1.012 0.000 1.231 335 H CA 0.626 56.200 56.048 -0.789 0.000 1.135 335 H CB -0.778 28.421 29.762 -0.939 0.000 1.328 335 H HN 0.326 nan 8.280 nan 0.000 0.388 336 R N 0.104 120.379 120.500 -0.374 0.000 2.310 336 R HA 0.095 4.337 4.340 -0.164 0.000 0.199 336 R C -0.524 175.606 176.300 -0.283 0.000 0.891 336 R CA 0.593 56.420 56.100 -0.455 0.000 1.060 336 R CB 0.818 30.833 30.300 -0.475 0.000 1.188 336 R HN 0.166 nan 8.270 nan 0.000 0.607 337 Y N -0.084 120.407 120.300 0.318 0.000 2.335 337 Y HA 0.297 4.756 4.550 -0.153 0.000 0.338 337 Y C -0.534 175.680 175.900 0.524 0.000 0.977 337 Y CA -1.183 57.126 58.100 0.349 0.000 1.114 337 Y CB 1.142 39.716 38.460 0.189 0.000 1.182 337 Y HN -0.137 nan 8.280 nan 0.000 0.463 338 F N 5.612 125.750 119.950 0.314 0.000 2.421 338 F HA 0.398 4.827 4.527 -0.164 0.000 0.358 338 F C -0.664 175.018 175.800 -0.198 0.000 1.115 338 F CA -1.657 56.315 58.000 -0.046 0.000 1.160 338 F CB 0.547 39.406 39.000 -0.235 0.000 1.123 338 F HN 0.326 nan 8.300 nan 0.000 0.508 339 M N 6.434 125.595 119.600 -0.732 0.000 2.206 339 M HA 0.179 4.561 4.480 -0.164 0.000 0.353 339 M C 0.038 175.643 176.300 -1.159 0.000 1.242 339 M CA -0.044 54.593 55.300 -1.104 0.000 1.179 339 M CB 0.006 31.398 32.600 -2.012 0.000 1.374 339 M HN 0.582 nan 8.290 nan 0.000 0.427 340 T N 1.957 115.902 114.554 -1.016 0.000 2.856 340 T HA 0.813 5.065 4.350 -0.164 0.000 0.283 340 T C -0.724 173.781 174.700 -0.325 0.000 1.008 340 T CA -0.529 61.114 62.100 -0.761 0.000 0.997 340 T CB 1.393 69.714 68.868 -0.912 0.000 0.992 340 T HN 0.702 nan 8.240 nan 0.000 0.454 341 A N 2.688 125.423 122.820 -0.141 0.000 2.301 341 A HA 0.751 4.973 4.320 -0.164 0.000 0.312 341 A C 0.468 178.068 177.584 0.027 0.000 1.182 341 A CA -0.531 51.495 52.037 -0.019 0.000 0.826 341 A CB 0.546 19.569 19.000 0.039 0.000 1.134 341 A HN 1.149 nan 8.150 nan 0.000 0.501 342 A N 3.285 126.130 122.820 0.042 0.000 3.175 342 A HA 0.374 4.596 4.320 -0.164 0.000 0.289 342 A C 1.096 178.745 177.584 0.109 0.000 1.429 342 A CA -0.214 51.876 52.037 0.088 0.000 1.155 342 A CB -1.046 17.994 19.000 0.066 0.000 1.169 342 A HN 1.055 nan 8.150 nan 0.000 0.574 343 N N 1.941 120.699 118.700 0.096 0.000 2.100 343 N HA -0.361 4.281 4.740 -0.164 0.000 0.199 343 N C 0.838 176.359 175.510 0.018 0.000 1.017 343 N CA 2.699 55.781 53.050 0.053 0.000 0.890 343 N CB -0.956 37.536 38.487 0.008 0.000 1.080 343 N HN 0.692 nan 8.380 nan 0.000 0.525 344 N N -1.032 117.638 118.700 -0.050 0.000 2.519 344 N HA 0.012 4.653 4.740 -0.164 0.000 0.186 344 N C 0.490 175.987 175.510 -0.022 0.000 1.062 344 N CA 0.800 53.751 53.050 -0.164 0.000 0.910 344 N CB -0.049 38.067 38.487 -0.619 0.000 0.958 344 N HN 0.279 nan 8.380 nan 0.000 0.445 345 S N 0.253 116.005 115.700 0.086 0.000 2.535 345 S HA 0.084 4.455 4.470 -0.164 0.000 0.214 345 S C 0.069 174.709 174.600 0.067 0.000 0.980 345 S CA -0.322 57.938 58.200 0.099 0.000 0.907 345 S CB 0.216 63.495 63.200 0.133 0.000 0.790 345 S HN 0.312 nan 8.310 nan 0.000 0.510 346 N N 1.751 120.490 118.700 0.065 0.000 2.740 346 N HA -0.144 4.498 4.740 -0.164 0.000 0.248 346 N C -0.672 174.889 175.510 0.084 0.000 1.062 346 N CA 1.105 54.202 53.050 0.077 0.000 0.704 346 N CB -1.012 37.506 38.487 0.052 0.000 0.968 346 N HN 0.522 nan 8.380 nan 0.000 0.547 347 K N -0.694 119.754 120.400 0.080 0.000 2.512 347 K HA 0.649 4.871 4.320 -0.164 0.000 0.263 347 K C -0.688 175.943 176.600 0.052 0.000 0.966 347 K CA -0.742 55.584 56.287 0.065 0.000 0.851 347 K CB 2.581 35.106 32.500 0.041 0.000 1.395 347 K HN -0.133 nan 8.250 nan 0.000 0.440 348 V N 1.714 121.649 119.914 0.034 0.000 2.378 348 V HA 0.430 4.452 4.120 -0.164 0.000 0.288 348 V C -0.588 175.445 176.094 -0.102 0.000 1.016 348 V CA -0.729 61.557 62.300 -0.024 0.000 0.840 348 V CB 1.341 33.188 31.823 0.039 0.000 0.994 348 V HN 0.897 nan 8.190 nan 0.000 0.431 349 A N 5.273 127.995 122.820 -0.164 0.000 2.331 349 A HA 0.729 4.951 4.320 -0.164 0.000 0.283 349 A C -0.429 176.982 177.584 -0.290 0.000 1.142 349 A CA -0.351 51.575 52.037 -0.185 0.000 0.812 349 A CB 0.890 19.805 19.000 -0.141 0.000 1.074 349 A HN 0.681 nan 8.150 nan 0.000 0.497 350 V N 4.163 123.894 119.914 -0.305 0.000 2.328 350 V HA 0.285 4.307 4.120 -0.164 0.000 0.278 350 V C -0.645 175.293 176.094 -0.261 0.000 1.021 350 V CA -0.156 61.901 62.300 -0.404 0.000 0.838 350 V CB 0.753 32.106 31.823 -0.785 0.000 0.999 350 V HN 0.696 nan 8.190 nan 0.000 0.447 351 I N 4.071 124.588 120.570 -0.088 0.000 2.330 351 I HA 0.330 4.402 4.170 -0.164 0.000 0.289 351 I C 0.129 176.324 176.117 0.129 0.000 1.001 351 I CA -0.149 61.174 61.300 0.039 0.000 1.193 351 I CB 1.438 39.522 38.000 0.139 0.000 1.345 351 I HN 0.509 nan 8.210 nan 0.000 0.461 352 D N 3.939 124.390 120.400 0.086 0.000 2.338 352 D HA 0.061 4.602 4.640 -0.164 0.000 0.255 352 D C 1.160 177.463 176.300 0.005 0.000 1.237 352 D CA 0.146 54.166 54.000 0.034 0.000 0.883 352 D CB 1.041 41.892 40.800 0.086 0.000 1.087 352 D HN 0.542 nan 8.370 nan 0.000 0.485 353 S N 3.294 118.990 115.700 -0.006 0.000 2.522 353 S HA -0.083 4.289 4.470 -0.164 0.000 0.227 353 S C 1.570 176.180 174.600 0.017 0.000 0.986 353 S CA 0.421 58.658 58.200 0.062 0.000 0.929 353 S CB 0.169 63.486 63.200 0.195 0.000 0.769 353 S HN 0.502 nan 8.310 nan 0.000 0.529 354 K N 1.173 121.526 120.400 -0.079 0.000 2.056 354 K HA 0.023 4.245 4.320 -0.164 0.000 0.205 354 K C 0.988 177.660 176.600 0.120 0.000 1.035 354 K CA 1.304 57.562 56.287 -0.048 0.000 0.955 354 K CB -0.126 32.295 32.500 -0.132 0.000 0.769 354 K HN 0.152 nan 8.250 nan 0.000 0.447 355 D N 0.763 121.192 120.400 0.047 0.000 2.347 355 D HA -0.016 4.525 4.640 -0.164 0.000 0.215 355 D C -0.430 175.887 176.300 0.029 0.000 0.976 355 D CA 0.434 54.467 54.000 0.055 0.000 0.884 355 D CB 0.089 40.922 40.800 0.055 0.000 0.915 355 D HN 0.220 nan 8.370 nan 0.000 0.526 356 R N 0.308 120.825 120.500 0.029 0.000 3.144 356 R HA -0.208 4.034 4.340 -0.164 0.000 0.255 356 R C -0.197 176.097 176.300 -0.010 0.000 0.949 356 R CA 0.463 56.563 56.100 -0.001 0.000 0.649 356 R CB -2.084 28.184 30.300 -0.053 0.000 1.229 356 R HN 0.383 nan 8.270 nan 0.000 0.440 357 R N -0.990 119.512 120.500 0.002 0.000 2.733 357 R HA 0.514 4.756 4.340 -0.164 0.000 0.272 357 R C -1.411 174.879 176.300 -0.017 0.000 1.029 357 R CA -1.349 54.747 56.100 -0.007 0.000 0.888 357 R CB 0.762 31.063 30.300 0.001 0.000 1.251 357 R HN 0.014 nan 8.270 nan 0.000 0.464 358 L N 1.820 123.021 121.223 -0.036 0.000 2.325 358 L HA 0.312 4.554 4.340 -0.164 0.000 0.284 358 L C 0.309 177.112 176.870 -0.113 0.000 1.089 358 L CA 0.472 55.267 54.840 -0.075 0.000 0.836 358 L CB 1.402 43.422 42.059 -0.066 0.000 1.184 358 L HN 0.806 nan 8.230 nan 0.000 0.444 359 S N 3.711 119.282 115.700 -0.214 0.000 2.428 359 S HA 0.464 4.836 4.470 -0.164 0.000 0.230 359 S C 0.581 174.947 174.600 -0.390 0.000 1.014 359 S CA 0.618 58.612 58.200 -0.344 0.000 0.957 359 S CB -0.200 62.566 63.200 -0.723 0.000 0.784 359 S HN 0.936 nan 8.310 nan 0.000 0.499 360 A N -0.125 122.481 122.820 -0.356 0.000 2.489 360 A HA 0.622 4.844 4.320 -0.164 0.000 0.293 360 A C -2.155 175.343 177.584 -0.144 0.000 1.004 360 A CA -0.773 51.144 52.037 -0.199 0.000 0.626 360 A CB 0.364 19.270 19.000 -0.156 0.000 1.345 360 A HN 0.154 nan 8.150 nan 0.000 0.447 361 L N 1.458 122.647 121.223 -0.057 0.000 2.415 361 L HA 0.478 4.720 4.340 -0.164 0.000 0.268 361 L C -0.988 175.887 176.870 0.007 0.000 0.984 361 L CA -0.829 53.990 54.840 -0.036 0.000 0.853 361 L CB 1.698 43.744 42.059 -0.021 0.000 1.215 361 L HN 0.545 nan 8.230 nan 0.000 0.419 362 V N 1.680 121.606 119.914 0.020 0.000 2.432 362 V HA 0.216 4.238 4.120 -0.164 0.000 0.275 362 V C 0.055 176.187 176.094 0.064 0.000 1.043 362 V CA -0.751 61.586 62.300 0.061 0.000 0.925 362 V CB 1.506 33.387 31.823 0.096 0.000 0.985 362 V HN 0.539 nan 8.190 nan 0.000 0.466 363 D N 3.853 124.289 120.400 0.061 0.000 2.339 363 D HA 0.358 4.900 4.640 -0.164 0.000 0.256 363 D C 0.278 176.622 176.300 0.074 0.000 1.214 363 D CA 0.238 54.273 54.000 0.058 0.000 0.877 363 D CB 1.986 42.811 40.800 0.041 0.000 1.111 363 D HN 0.486 nan 8.370 nan 0.000 0.478 364 V N 0.344 120.318 119.914 0.100 0.000 4.198 364 V HA 0.845 4.867 4.120 -0.164 0.000 0.288 364 V C 0.823 176.955 176.094 0.062 0.000 1.363 364 V CA -0.698 61.687 62.300 0.141 0.000 0.908 364 V CB 0.410 32.405 31.823 0.286 0.000 1.293 364 V HN 0.431 nan 8.190 nan 0.000 0.463 365 G N -0.819 107.961 108.800 -0.034 0.000 2.508 365 G HA2 0.422 4.284 3.960 -0.164 0.000 0.278 365 G HA3 0.422 4.284 3.960 -0.164 0.000 0.278 365 G C -0.552 174.274 174.900 -0.122 0.000 1.389 365 G CA -0.942 43.935 45.100 -0.371 0.000 1.050 365 G HN 0.768 nan 8.290 nan 0.000 0.522 366 K N 1.024 121.339 120.400 -0.141 0.000 2.363 366 K HA 0.324 4.546 4.320 -0.164 0.000 0.289 366 K C -0.080 176.584 176.600 0.108 0.000 1.063 366 K CA 0.555 56.839 56.287 -0.007 0.000 0.967 366 K CB 0.092 32.574 32.500 -0.030 0.000 0.987 366 K HN 0.494 nan 8.250 nan 0.000 0.473 367 T N 2.886 117.510 114.554 0.115 0.000 3.032 367 T HA -0.094 4.158 4.350 -0.164 0.000 0.453 367 T C -2.552 172.264 174.700 0.194 0.000 0.774 367 T CA -0.625 61.542 62.100 0.111 0.000 2.352 367 T CB -1.292 67.599 68.868 0.038 0.000 1.663 367 T HN 0.430 nan 8.240 nan 0.000 0.599 368 P HA 0.235 nan 4.420 nan 0.000 0.271 368 P C -0.065 177.244 177.300 0.015 0.000 1.216 368 P CA 0.049 63.143 63.100 -0.009 0.000 0.771 368 P CB 0.483 32.209 31.700 0.043 0.000 0.864 369 H N 5.490 124.465 119.070 -0.157 0.000 2.852 369 H HA 0.195 4.653 4.556 -0.163 0.000 0.274 369 H C -2.357 172.888 175.328 -0.138 0.000 1.321 369 H CA -1.808 54.186 56.048 -0.090 0.000 1.582 369 H CB 1.705 31.403 29.762 -0.105 0.000 1.699 369 H HN 0.267 nan 8.280 nan 0.000 0.546 370 P HA 0.133 nan 4.420 nan 0.000 0.252 370 P C 1.029 178.337 177.300 0.013 0.000 1.218 370 P CA 1.248 64.303 63.100 -0.074 0.000 0.807 370 P CB 1.428 33.145 31.700 0.029 0.000 1.072 371 G N 2.268 111.021 108.800 -0.079 0.000 2.565 371 G HA2 -0.356 3.506 3.960 -0.164 0.000 0.295 371 G HA3 -0.356 3.506 3.960 -0.164 0.000 0.295 371 G C 1.008 175.969 174.900 0.101 0.000 1.165 371 G CA 0.451 45.640 45.100 0.148 0.000 0.977 371 G HN 0.307 nan 8.290 nan 0.000 0.546 372 R N 1.651 122.179 120.500 0.047 0.000 2.334 372 R HA 0.456 4.697 4.340 -0.164 0.000 0.216 372 R C 1.296 177.648 176.300 0.086 0.000 0.905 372 R CA 1.062 57.084 56.100 -0.129 0.000 1.064 372 R CB 0.107 29.980 30.300 -0.711 0.000 1.046 372 R HN 2.020 nan 8.270 nan 0.000 0.508 373 G N 0.389 109.252 108.800 0.106 0.000 2.757 373 G HA2 -0.049 3.812 3.960 -0.164 0.000 0.638 373 G HA3 -0.049 3.812 3.960 -0.164 0.000 0.638 373 G C -1.069 173.820 174.900 -0.019 0.000 1.344 373 G CA -0.536 44.510 45.100 -0.091 0.000 0.855 373 G HN 0.327 nan 8.290 nan 0.000 0.537 374 A N 0.546 123.219 122.820 -0.244 0.000 2.357 374 A HA 0.746 4.968 4.320 -0.164 0.000 0.295 374 A C -0.209 177.438 177.584 0.105 0.000 1.121 374 A CA -0.603 51.487 52.037 0.087 0.000 0.742 374 A CB 0.979 20.066 19.000 0.146 0.000 1.181 374 A HN 0.767 nan 8.150 nan 0.000 0.454 375 N N 1.899 120.770 118.700 0.284 0.000 2.438 375 N HA 0.763 5.404 4.740 -0.164 0.000 0.282 375 N C -1.070 174.624 175.510 0.306 0.000 1.037 375 N CA 0.232 53.434 53.050 0.252 0.000 0.942 375 N CB 1.632 40.298 38.487 0.298 0.000 1.136 375 N HN 0.670 nan 8.380 nan 0.000 0.481 376 F N -1.857 118.154 119.950 0.102 0.000 2.703 376 F HA 0.392 4.825 4.527 -0.157 0.000 0.308 376 F C -1.418 174.422 175.800 0.068 0.000 1.126 376 F CA -1.226 56.816 58.000 0.069 0.000 0.959 376 F CB 0.407 39.443 39.000 0.059 0.000 1.297 376 F HN 0.008 nan 8.300 nan 0.000 0.441 377 V N 3.457 123.532 119.914 0.269 0.000 2.455 377 V HA 0.176 4.198 4.120 -0.164 0.000 0.273 377 V C 0.165 176.416 176.094 0.262 0.000 1.045 377 V CA -0.215 62.176 62.300 0.151 0.000 0.976 377 V CB 0.290 32.175 31.823 0.104 0.000 0.993 377 V HN 0.864 nan 8.190 nan 0.000 0.475 378 H N 7.823 126.941 119.070 0.079 0.000 2.610 378 H HA 0.229 4.689 4.556 -0.159 0.000 0.336 378 H C -1.777 173.581 175.328 0.050 0.000 1.087 378 H CA -1.874 54.258 56.048 0.141 0.000 1.405 378 H CB 2.189 32.013 29.762 0.103 0.000 1.460 378 H HN 0.376 nan 8.280 nan 0.000 0.538 379 P HA -0.133 nan 4.420 nan 0.000 0.218 379 P C 1.075 178.419 177.300 0.074 0.000 1.146 379 P CA 1.552 64.651 63.100 -0.003 0.000 0.813 379 P CB 0.414 32.052 31.700 -0.102 0.000 0.778 380 K N -1.917 118.608 120.400 0.209 0.000 2.312 380 K HA 0.042 4.264 4.320 -0.164 0.000 0.206 380 K C 1.178 177.627 176.600 -0.252 0.000 1.121 380 K CA 0.307 56.521 56.287 -0.122 0.000 0.923 380 K CB -0.023 32.196 32.500 -0.468 0.000 1.162 380 K HN -0.038 nan 8.250 nan 0.000 0.478 381 Y N 1.317 121.495 120.300 -0.204 0.000 2.471 381 Y HA 0.269 4.710 4.550 -0.181 0.000 0.286 381 Y C 1.030 176.698 175.900 -0.387 0.000 1.188 381 Y CA 0.327 58.100 58.100 -0.545 0.000 1.286 381 Y CB 0.033 37.949 38.460 -0.907 0.000 1.072 381 Y HN 0.397 nan 8.280 nan 0.000 0.517 382 G N 1.088 109.766 108.800 -0.203 0.000 2.698 382 G HA2 -0.237 3.625 3.960 -0.164 0.000 0.233 382 G HA3 -0.237 3.625 3.960 -0.164 0.000 0.233 382 G C -2.638 172.100 174.900 -0.269 0.000 1.352 382 G CA -0.923 43.857 45.100 -0.534 0.000 0.879 382 G HN 0.078 nan 8.290 nan 0.000 0.567 383 P HA 0.383 nan 4.420 nan 0.000 0.262 383 P C 0.410 177.620 177.300 -0.149 0.000 1.199 383 P CA 0.840 63.863 63.100 -0.128 0.000 0.763 383 P CB 0.795 32.458 31.700 -0.061 0.000 0.790 384 V N 1.287 121.079 119.914 -0.204 0.000 3.158 384 V HA 0.757 4.778 4.120 -0.164 0.000 0.315 384 V C -1.341 174.698 176.094 -0.092 0.000 1.148 384 V CA -1.192 60.985 62.300 -0.205 0.000 1.042 384 V CB 2.505 34.102 31.823 -0.378 0.000 1.101 384 V HN 0.640 nan 8.190 nan 0.000 0.448 385 W N 1.558 122.755 121.300 -0.171 0.000 2.900 385 W HA 0.775 5.334 4.660 -0.168 0.000 0.336 385 W C -0.398 176.096 176.519 -0.042 0.000 1.064 385 W CA 0.107 57.430 57.345 -0.037 0.000 1.237 385 W CB 1.961 31.470 29.460 0.081 0.000 1.391 385 W HN 1.034 nan 8.180 nan 0.000 0.468 386 S N 3.425 118.751 115.700 -0.623 0.000 2.664 386 S HA 0.892 5.264 4.470 -0.164 0.000 0.304 386 S C -0.697 173.343 174.600 -0.933 0.000 1.099 386 S CA -0.727 57.147 58.200 -0.544 0.000 1.003 386 S CB 2.086 65.192 63.200 -0.156 0.000 1.092 386 S HN 0.607 nan 8.310 nan 0.000 0.525 387 T N 0.219 114.450 114.554 -0.540 0.000 2.982 387 T HA 0.624 4.876 4.350 -0.164 0.000 0.321 387 T C -0.535 173.989 174.700 -0.294 0.000 1.229 387 T CA -0.324 61.492 62.100 -0.473 0.000 1.044 387 T CB 1.249 69.848 68.868 -0.448 0.000 1.184 387 T HN 1.170 nan 8.240 nan 0.000 0.477 388 S N 2.858 118.412 115.700 -0.243 0.000 2.745 388 S HA 0.852 5.223 4.470 -0.164 0.000 0.292 388 S C -0.758 173.626 174.600 -0.360 0.000 1.127 388 S CA -0.548 57.573 58.200 -0.130 0.000 1.007 388 S CB 0.853 64.059 63.200 0.010 0.000 1.165 388 S HN 0.867 nan 8.310 nan 0.000 0.544 389 H N -1.383 117.709 119.070 0.036 0.000 2.894 389 H HA 0.555 5.012 4.556 -0.165 0.000 0.368 389 H C 0.168 175.514 175.328 0.029 0.000 1.181 389 H CA -0.825 55.249 56.048 0.043 0.000 1.146 389 H CB 1.239 31.020 29.762 0.032 0.000 1.839 389 H HN 0.402 nan 8.280 nan 0.000 0.557 390 L N 0.003 121.313 121.223 0.146 0.000 2.357 390 L HA 0.182 4.424 4.340 -0.164 0.000 0.211 390 L C 2.252 179.157 176.870 0.059 0.000 1.075 390 L CA 0.975 55.852 54.840 0.061 0.000 0.830 390 L CB 0.020 42.078 42.059 -0.001 0.000 0.996 390 L HN 0.882 nan 8.230 nan 0.000 0.467 391 G N -0.100 108.747 108.800 0.078 0.000 2.421 391 G HA2 -0.114 3.748 3.960 -0.164 0.000 0.217 391 G HA3 -0.114 3.748 3.960 -0.164 0.000 0.217 391 G C 0.044 174.956 174.900 0.020 0.000 1.143 391 G CA 0.859 45.978 45.100 0.032 0.000 0.784 391 G HN 0.504 nan 8.290 nan 0.000 0.541 392 D N -3.388 117.033 120.400 0.035 0.000 2.744 392 D HA 0.452 4.994 4.640 -0.164 0.000 0.304 392 D C 0.752 177.077 176.300 0.041 0.000 1.179 392 D CA -0.177 53.825 54.000 0.004 0.000 1.024 392 D CB 0.659 41.423 40.800 -0.060 0.000 1.453 392 D HN -0.075 nan 8.370 nan 0.000 0.529 393 G N -1.011 107.808 108.800 0.032 0.000 3.314 393 G HA2 0.291 4.153 3.960 -0.164 0.000 0.238 393 G HA3 0.291 4.153 3.960 -0.164 0.000 0.238 393 G C 0.340 175.290 174.900 0.083 0.000 1.184 393 G CA 0.247 45.384 45.100 0.062 0.000 0.806 393 G HN 0.604 nan 8.290 nan 0.000 0.536 394 S N -0.247 115.484 115.700 0.051 0.000 2.669 394 S HA 0.711 5.083 4.470 -0.164 0.000 0.270 394 S C -0.372 174.346 174.600 0.197 0.000 1.225 394 S CA -0.561 57.676 58.200 0.061 0.000 0.991 394 S CB 1.667 64.827 63.200 -0.066 0.000 0.987 394 S HN 0.065 nan 8.310 nan 0.000 0.552 395 I N 1.238 121.890 120.570 0.137 0.000 2.500 395 I HA 0.260 4.332 4.170 -0.164 0.000 0.286 395 I C -0.686 175.484 176.117 0.089 0.000 1.063 395 I CA -0.406 60.958 61.300 0.106 0.000 1.062 395 I CB 2.276 40.245 38.000 -0.052 0.000 1.223 395 I HN 0.564 nan 8.210 nan 0.000 0.435 396 S N 6.895 122.679 115.700 0.141 0.000 2.480 396 S HA 0.620 4.992 4.470 -0.164 0.000 0.286 396 S C -0.297 174.309 174.600 0.011 0.000 1.180 396 S CA -0.605 57.653 58.200 0.096 0.000 1.075 396 S CB 0.933 64.246 63.200 0.187 0.000 0.996 396 S HN 0.342 nan 8.310 nan 0.000 0.487 397 L N 4.233 125.444 121.223 -0.021 0.000 2.296 397 L HA 0.598 4.840 4.340 -0.164 0.000 0.286 397 L C -0.701 176.128 176.870 -0.069 0.000 1.023 397 L CA -0.470 54.324 54.840 -0.077 0.000 0.812 397 L CB 0.842 42.835 42.059 -0.111 0.000 1.223 397 L HN 0.499 nan 8.230 nan 0.000 0.421 398 I N 1.886 122.469 120.570 0.021 0.000 2.465 398 I HA 0.407 4.478 4.170 -0.164 0.000 0.291 398 I C 0.745 176.869 176.117 0.012 0.000 1.014 398 I CA -0.524 60.818 61.300 0.069 0.000 1.093 398 I CB 2.098 40.253 38.000 0.258 0.000 1.267 398 I HN 0.616 nan 8.210 nan 0.000 0.431 399 G N 2.241 110.992 108.800 -0.082 0.000 2.406 399 G HA2 0.380 4.242 3.960 -0.164 0.000 0.251 399 G HA3 0.380 4.242 3.960 -0.164 0.000 0.251 399 G C 0.474 175.203 174.900 -0.285 0.000 1.271 399 G CA -0.047 44.953 45.100 -0.166 0.000 0.859 399 G HN 0.733 nan 8.290 nan 0.000 0.540 400 T N -1.405 112.968 114.554 -0.301 0.000 3.337 400 T HA 0.211 4.463 4.350 -0.164 0.000 0.299 400 T C -0.222 174.217 174.700 -0.436 0.000 0.998 400 T CA -0.393 61.451 62.100 -0.426 0.000 0.948 400 T CB 0.615 69.510 68.868 0.045 0.000 1.170 400 T HN 0.349 nan 8.240 nan 0.000 0.508 401 D N 1.777 121.934 120.400 -0.405 0.000 2.434 401 D HA 0.406 4.948 4.640 -0.164 0.000 0.275 401 D C -1.970 174.207 176.300 -0.205 0.000 1.172 401 D CA -2.415 51.472 54.000 -0.188 0.000 0.916 401 D CB 1.838 42.638 40.800 -0.000 0.000 1.041 401 D HN 0.014 nan 8.370 nan 0.000 0.501 402 P HA -0.117 nan 4.420 nan 0.000 0.216 402 P C 1.087 178.354 177.300 -0.055 0.000 1.150 402 P CA 1.140 64.126 63.100 -0.190 0.000 0.837 402 P CB 0.555 32.223 31.700 -0.054 0.000 0.786 403 K N -0.584 119.817 120.400 0.001 0.000 1.963 403 K HA -0.088 4.134 4.320 -0.164 0.000 0.216 403 K C 1.707 178.301 176.600 -0.010 0.000 1.045 403 K CA 1.567 57.864 56.287 0.017 0.000 0.954 403 K CB -0.529 31.998 32.500 0.045 0.000 0.732 403 K HN 0.046 nan 8.250 nan 0.000 0.442 404 N N 0.188 118.899 118.700 0.018 0.000 2.446 404 N HA -0.034 4.607 4.740 -0.164 0.000 0.179 404 N C -0.195 175.166 175.510 -0.248 0.000 1.054 404 N CA 0.847 53.859 53.050 -0.063 0.000 0.905 404 N CB 0.295 38.789 38.487 0.012 0.000 0.973 404 N HN 0.268 nan 8.380 nan 0.000 0.448 405 H N -1.552 117.489 119.070 -0.047 0.000 2.439 405 H HA 0.272 4.728 4.556 -0.165 0.000 0.228 405 H C -1.901 173.343 175.328 -0.141 0.000 1.423 405 H CA -1.274 54.748 56.048 -0.043 0.000 1.386 405 H CB 1.318 31.136 29.762 0.093 0.000 1.641 405 H HN 0.024 nan 8.280 nan 0.000 0.508 406 P HA -0.188 nan 4.420 nan 0.000 0.220 406 P C 1.697 178.889 177.300 -0.181 0.000 1.148 406 P CA 0.910 63.924 63.100 -0.143 0.000 0.803 406 P CB 0.485 32.120 31.700 -0.108 0.000 0.782 407 Q N -1.231 118.411 119.800 -0.264 0.000 2.297 407 Q HA -0.134 4.108 4.340 -0.164 0.000 0.204 407 Q C 0.840 176.629 176.000 -0.351 0.000 0.962 407 Q CA 1.659 57.242 55.803 -0.366 0.000 0.879 407 Q CB -0.926 27.481 28.738 -0.553 0.000 0.947 407 Q HN 0.307 nan 8.270 nan 0.000 0.462 408 Y N 0.698 120.968 120.300 -0.051 0.000 2.467 408 Y HA 0.514 5.044 4.550 -0.033 0.000 0.250 408 Y C 1.012 176.772 175.900 -0.233 0.000 1.155 408 Y CA -0.798 57.241 58.100 -0.101 0.000 1.249 408 Y CB 0.048 38.487 38.460 -0.035 0.000 1.146 408 Y HN 0.117 nan 8.280 nan 0.000 0.524 409 A N -0.300 122.371 122.820 -0.248 0.000 2.520 409 A HA 0.173 4.395 4.320 -0.164 0.000 0.245 409 A C 0.010 177.254 177.584 -0.566 0.000 1.072 409 A CA -0.224 51.383 52.037 -0.718 0.000 0.761 409 A CB -0.858 17.549 19.000 -0.989 0.000 1.004 409 A HN 0.717 nan 8.150 nan 0.000 0.499 410 W N 0.478 121.748 121.300 -0.051 0.000 5.271 410 W HA -0.217 4.371 4.660 -0.120 0.000 0.364 410 W C 0.275 176.780 176.519 -0.023 0.000 1.342 410 W CA 0.686 57.999 57.345 -0.053 0.000 0.899 410 W CB -1.456 27.964 29.460 -0.066 0.000 2.450 410 W HN 0.660 nan 8.180 nan 0.000 1.508 411 K N 0.932 121.385 120.400 0.088 0.000 2.259 411 K HA 0.318 4.540 4.320 -0.164 0.000 0.252 411 K C 0.263 176.863 176.600 0.001 0.000 0.936 411 K CA -1.243 55.074 56.287 0.050 0.000 0.810 411 K CB 1.622 34.140 32.500 0.031 0.000 1.143 411 K HN -0.164 nan 8.250 nan 0.000 0.427 412 K N 3.534 123.933 120.400 -0.001 0.000 2.083 412 K HA 0.033 4.255 4.320 -0.164 0.000 0.246 412 K C 0.861 177.374 176.600 -0.144 0.000 1.160 412 K CA -0.022 56.245 56.287 -0.035 0.000 1.060 412 K CB 0.107 32.611 32.500 0.006 0.000 1.417 412 K HN 0.432 nan 8.250 nan 0.000 0.329 413 V N 2.431 122.176 119.914 -0.282 0.000 2.324 413 V HA -0.246 3.776 4.120 -0.164 0.000 0.250 413 V C 0.909 176.574 176.094 -0.715 0.000 1.060 413 V CA 2.262 64.175 62.300 -0.645 0.000 1.042 413 V CB -0.151 31.119 31.823 -0.922 0.000 0.650 413 V HN 0.836 nan 8.190 nan 0.000 0.450 414 A N -1.741 120.816 122.820 -0.439 0.000 2.529 414 A HA 0.776 4.998 4.320 -0.164 0.000 0.296 414 A C -0.896 176.639 177.584 -0.081 0.000 1.205 414 A CA -0.499 51.404 52.037 -0.223 0.000 0.671 414 A CB 1.759 20.664 19.000 -0.158 0.000 1.301 414 A HN 0.223 nan 8.150 nan 0.000 0.450 415 E N -0.546 119.651 120.200 -0.005 0.000 2.366 415 E HA 0.673 4.925 4.350 -0.164 0.000 0.278 415 E C -1.901 174.725 176.600 0.044 0.000 0.923 415 E CA -0.473 55.938 56.400 0.018 0.000 0.761 415 E CB 1.890 31.600 29.700 0.017 0.000 1.231 415 E HN 0.595 nan 8.360 nan 0.000 0.443 416 L N 2.044 123.279 121.223 0.021 0.000 2.333 416 L HA 0.535 4.776 4.340 -0.164 0.000 0.263 416 L C -0.787 176.144 176.870 0.101 0.000 1.014 416 L CA -1.147 53.704 54.840 0.019 0.000 0.820 416 L CB 2.036 43.931 42.059 -0.273 0.000 1.352 416 L HN 0.417 nan 8.230 nan 0.000 0.421 417 Q N 1.083 121.041 119.800 0.264 0.000 2.330 417 Q HA 0.523 4.765 4.340 -0.164 0.000 0.269 417 Q C -0.162 176.112 176.000 0.457 0.000 1.022 417 Q CA -0.360 55.614 55.803 0.286 0.000 0.796 417 Q CB 2.433 31.311 28.738 0.234 0.000 1.271 417 Q HN 0.831 nan 8.270 nan 0.000 0.450 418 G N 0.649 109.604 108.800 0.258 0.000 2.642 418 G HA2 0.176 4.038 3.960 -0.164 0.000 0.291 418 G HA3 0.176 4.038 3.960 -0.164 0.000 0.291 418 G C 0.491 175.330 174.900 -0.101 0.000 1.345 418 G CA -0.322 44.774 45.100 -0.006 0.000 1.043 418 G HN 0.549 nan 8.290 nan 0.000 0.528 419 Q N -0.657 118.943 119.800 -0.334 0.000 2.297 419 Q HA 0.178 4.420 4.340 -0.164 0.000 0.208 419 Q C 1.137 177.136 176.000 -0.002 0.000 0.981 419 Q CA 0.978 56.715 55.803 -0.110 0.000 0.876 419 Q CB -0.053 28.593 28.738 -0.154 0.000 0.921 419 Q HN 0.791 nan 8.270 nan 0.000 0.446 420 G N -1.008 107.793 108.800 0.001 0.000 2.350 420 G HA2 0.238 4.100 3.960 -0.164 0.000 0.282 420 G HA3 0.238 4.100 3.960 -0.164 0.000 0.282 420 G C -0.649 174.269 174.900 0.031 0.000 1.314 420 G CA -0.768 44.346 45.100 0.024 0.000 0.915 420 G HN 0.228 nan 8.290 nan 0.000 0.499 421 G N -1.812 107.008 108.800 0.033 0.000 2.588 421 G HA2 0.605 4.467 3.960 -0.164 0.000 0.278 421 G HA3 0.605 4.467 3.960 -0.164 0.000 0.278 421 G C 1.358 176.289 174.900 0.051 0.000 1.307 421 G CA 1.244 46.372 45.100 0.046 0.000 1.016 421 G HN 2.487 nan 8.290 nan 0.000 0.503 422 G N -1.818 107.021 108.800 0.064 0.000 2.143 422 G HA2 -0.195 3.667 3.960 -0.164 0.000 0.249 422 G HA3 -0.195 3.667 3.960 -0.164 0.000 0.249 422 G C 0.658 175.613 174.900 0.091 0.000 0.981 422 G CA 0.805 45.966 45.100 0.102 0.000 0.665 422 G HN 1.280 nan 8.290 nan 0.000 0.528 423 S N -1.027 114.706 115.700 0.056 0.000 2.576 423 S HA 0.614 4.985 4.470 -0.164 0.000 0.276 423 S C 1.119 175.690 174.600 -0.050 0.000 1.339 423 S CA 0.316 58.538 58.200 0.037 0.000 1.039 423 S CB 1.145 64.379 63.200 0.057 0.000 0.902 423 S HN 0.562 nan 8.310 nan 0.000 0.516 424 L N 2.931 124.094 121.223 -0.101 0.000 2.815 424 L HA 0.587 4.829 4.340 -0.164 0.000 0.241 424 L C -1.087 175.428 176.870 -0.592 0.000 1.047 424 L CA 0.696 55.254 54.840 -0.469 0.000 0.939 424 L CB 0.308 42.080 42.059 -0.479 0.000 1.490 424 L HN 0.653 nan 8.230 nan 0.000 0.510 425 F N -0.543 119.513 119.950 0.177 0.000 2.569 425 F HA 0.520 4.949 4.527 -0.164 0.000 0.312 425 F C -0.420 175.465 175.800 0.141 0.000 1.109 425 F CA -0.832 57.264 58.000 0.160 0.000 0.919 425 F CB 1.943 41.024 39.000 0.134 0.000 1.211 425 F HN -0.336 nan 8.300 nan 0.000 0.446 426 I N 2.799 123.542 120.570 0.289 0.000 2.569 426 I HA 0.657 4.729 4.170 -0.164 0.000 0.296 426 I C -1.320 174.958 176.117 0.268 0.000 1.028 426 I CA -0.686 60.750 61.300 0.227 0.000 1.082 426 I CB 1.764 39.813 38.000 0.081 0.000 1.264 426 I HN 0.627 nan 8.210 nan 0.000 0.429 427 K N 3.614 124.224 120.400 0.350 0.000 2.527 427 K HA 0.677 4.899 4.320 -0.164 0.000 0.260 427 K C -1.124 175.802 176.600 0.544 0.000 0.937 427 K CA -0.404 56.132 56.287 0.416 0.000 0.826 427 K CB 2.208 34.953 32.500 0.408 0.000 1.359 427 K HN 0.656 nan 8.250 nan 0.000 0.434 428 T N 0.259 115.074 114.554 0.435 0.000 2.665 428 T HA 0.455 4.707 4.350 -0.164 0.000 0.303 428 T C -2.192 172.404 174.700 -0.172 0.000 1.334 428 T CA -0.462 61.811 62.100 0.289 0.000 1.011 428 T CB 0.766 69.780 68.868 0.243 0.000 1.573 428 T HN 0.583 nan 8.240 nan 0.000 0.492 429 H N -0.147 118.711 119.070 -0.354 0.000 3.079 429 H HA 0.339 4.798 4.556 -0.163 0.000 0.356 429 H C -2.448 172.811 175.328 -0.114 0.000 1.221 429 H CA -1.321 54.486 56.048 -0.403 0.000 1.185 429 H CB 2.377 31.605 29.762 -0.889 0.000 1.882 429 H HN 0.331 nan 8.280 nan 0.000 0.543 430 P HA -0.130 nan 4.420 nan 0.000 0.216 430 P C 0.922 178.280 177.300 0.097 0.000 1.150 430 P CA 1.355 64.403 63.100 -0.087 0.000 0.843 430 P CB 0.403 31.984 31.700 -0.199 0.000 0.787 431 K N -1.082 119.516 120.400 0.330 0.000 2.393 431 K HA 0.156 4.378 4.320 -0.164 0.000 0.193 431 K C 0.957 177.685 176.600 0.213 0.000 1.026 431 K CA 0.268 56.714 56.287 0.264 0.000 1.064 431 K CB 0.056 32.726 32.500 0.284 0.000 0.833 431 K HN 0.099 nan 8.250 nan 0.000 0.521 432 S N 0.696 116.537 115.700 0.235 0.000 2.608 432 S HA 0.223 4.595 4.470 -0.164 0.000 0.291 432 S C 0.654 175.327 174.600 0.123 0.000 1.146 432 S CA -0.545 57.801 58.200 0.242 0.000 1.043 432 S CB 1.281 64.717 63.200 0.393 0.000 1.037 432 S HN 0.205 nan 8.310 nan 0.000 0.520 433 S N 1.917 117.632 115.700 0.026 0.000 2.749 433 S HA 0.376 4.748 4.470 -0.164 0.000 0.246 433 S C -0.342 174.083 174.600 -0.292 0.000 1.023 433 S CA -0.453 57.659 58.200 -0.146 0.000 1.012 433 S CB -0.402 62.679 63.200 -0.197 0.000 0.942 433 S HN 0.784 nan 8.310 nan 0.000 0.531 434 H N 0.237 119.359 119.070 0.086 0.000 2.670 434 H HA 0.735 5.193 4.556 -0.163 0.000 0.361 434 H C -1.254 174.091 175.328 0.027 0.000 1.169 434 H CA -0.875 55.173 56.048 -0.001 0.000 1.198 434 H CB 1.830 31.557 29.762 -0.059 0.000 1.700 434 H HN 0.219 nan 8.280 nan 0.000 0.542 435 L N 2.989 124.254 121.223 0.070 0.000 2.415 435 L HA 0.346 4.588 4.340 -0.164 0.000 0.268 435 L C -1.815 175.154 176.870 0.165 0.000 0.984 435 L CA -0.415 54.509 54.840 0.140 0.000 0.853 435 L CB 0.157 42.215 42.059 -0.001 0.000 1.215 435 L HN 0.528 nan 8.230 nan 0.000 0.419 436 Y N 4.014 124.516 120.300 0.337 0.000 2.334 436 Y HA 0.675 5.127 4.550 -0.164 0.000 0.328 436 Y C 0.092 176.168 175.900 0.293 0.000 1.130 436 Y CA -0.524 57.769 58.100 0.322 0.000 1.163 436 Y CB 1.936 40.599 38.460 0.338 0.000 1.207 436 Y HN 0.412 nan 8.280 nan 0.000 0.471 437 V N 2.552 122.710 119.914 0.407 0.000 2.711 437 V HA 0.534 4.555 4.120 -0.164 0.000 0.304 437 V C -1.238 174.994 176.094 0.229 0.000 1.097 437 V CA -0.774 61.705 62.300 0.298 0.000 0.906 437 V CB 1.410 33.376 31.823 0.237 0.000 1.015 437 V HN 0.831 nan 8.190 nan 0.000 0.427 438 D N 3.483 124.028 120.400 0.241 0.000 2.451 438 D HA 0.538 5.080 4.640 -0.164 0.000 0.259 438 D C 0.356 176.715 176.300 0.099 0.000 1.201 438 D CA 0.070 54.178 54.000 0.179 0.000 1.028 438 D CB 1.730 42.680 40.800 0.251 0.000 1.095 438 D HN 0.734 nan 8.370 nan 0.000 0.539 439 T N -1.599 112.987 114.554 0.052 0.000 3.884 439 T HA 0.166 4.418 4.350 -0.164 0.000 0.284 439 T C 0.720 175.415 174.700 -0.008 0.000 0.961 439 T CA -0.072 62.042 62.100 0.022 0.000 1.071 439 T CB -0.978 67.885 68.868 -0.008 0.000 1.121 439 T HN 0.336 nan 8.240 nan 0.000 0.496 440 T N 1.086 115.628 114.554 -0.020 0.000 2.653 440 T HA -0.143 4.109 4.350 -0.164 0.000 0.267 440 T C 0.747 175.221 174.700 -0.377 0.000 1.037 440 T CA 1.829 63.821 62.100 -0.180 0.000 1.159 440 T CB -0.386 68.373 68.868 -0.181 0.000 0.859 440 T HN 0.540 nan 8.240 nan 0.000 0.449 441 F N 1.301 121.256 119.950 0.009 0.000 2.639 441 F HA 0.326 4.754 4.527 -0.164 0.000 0.300 441 F C 1.063 176.843 175.800 -0.033 0.000 1.109 441 F CA -1.048 56.941 58.000 -0.019 0.000 1.335 441 F CB -0.283 38.704 39.000 -0.021 0.000 1.014 441 F HN 0.058 nan 8.300 nan 0.000 0.537 442 N N 3.296 122.032 118.700 0.060 0.000 2.468 442 N HA 0.009 4.651 4.740 -0.164 0.000 0.265 442 N C -1.455 174.060 175.510 0.009 0.000 1.199 442 N CA -0.897 52.171 53.050 0.030 0.000 0.928 442 N CB 1.270 39.756 38.487 -0.000 0.000 1.059 442 N HN -0.005 nan 8.380 nan 0.000 0.467 443 P HA -0.098 nan 4.420 nan 0.000 0.226 443 P C -0.182 177.104 177.300 -0.023 0.000 1.146 443 P CA 0.867 63.963 63.100 -0.007 0.000 0.773 443 P CB 0.201 31.896 31.700 -0.009 0.000 0.772 444 D N -0.761 119.624 120.400 -0.024 0.000 2.249 444 D HA 0.385 4.927 4.640 -0.164 0.000 0.246 444 D C 1.373 177.645 176.300 -0.047 0.000 1.114 444 D CA -0.336 53.645 54.000 -0.032 0.000 0.854 444 D CB 1.234 42.017 40.800 -0.027 0.000 1.132 444 D HN -0.139 nan 8.370 nan 0.000 0.461 445 A N 4.746 127.535 122.820 -0.052 0.000 1.865 445 A HA -0.206 4.016 4.320 -0.164 0.000 0.217 445 A C 2.099 179.639 177.584 -0.072 0.000 1.191 445 A CA 1.512 53.510 52.037 -0.066 0.000 0.623 445 A CB -0.469 18.494 19.000 -0.062 0.000 0.826 445 A HN 0.727 nan 8.150 nan 0.000 0.444 446 R N -0.454 120.007 120.500 -0.065 0.000 2.096 446 R HA -0.078 4.164 4.340 -0.164 0.000 0.235 446 R C 1.969 178.220 176.300 -0.082 0.000 1.127 446 R CA 1.699 57.754 56.100 -0.075 0.000 0.968 446 R CB -0.362 29.899 30.300 -0.064 0.000 0.861 446 R HN 0.581 nan 8.270 nan 0.000 0.440 447 I N 0.548 121.079 120.570 -0.065 0.000 2.252 447 I HA -0.240 3.832 4.170 -0.164 0.000 0.245 447 I C 2.316 178.388 176.117 -0.075 0.000 1.102 447 I CA 1.522 62.784 61.300 -0.063 0.000 1.385 447 I CB -0.228 37.748 38.000 -0.041 0.000 1.064 447 I HN 0.318 nan 8.210 nan 0.000 0.414 448 S N -0.082 115.574 115.700 -0.075 0.000 2.481 448 S HA -0.166 4.206 4.470 -0.164 0.000 0.231 448 S C 1.662 176.202 174.600 -0.100 0.000 0.996 448 S CA 0.660 58.808 58.200 -0.087 0.000 0.942 448 S CB -0.305 62.834 63.200 -0.102 0.000 0.768 448 S HN 0.511 nan 8.310 nan 0.000 0.520 449 Q N 1.379 121.114 119.800 -0.108 0.000 2.320 449 Q HA 0.261 4.502 4.340 -0.164 0.000 0.201 449 Q C 0.176 176.076 176.000 -0.166 0.000 0.910 449 Q CA 0.068 55.798 55.803 -0.122 0.000 0.946 449 Q CB 0.450 29.118 28.738 -0.117 0.000 1.062 449 Q HN 0.758 nan 8.270 nan 0.000 0.503 450 S N -1.332 114.268 115.700 -0.167 0.000 2.651 450 S HA 0.735 5.107 4.470 -0.164 0.000 0.279 450 S C -0.589 173.900 174.600 -0.185 0.000 1.148 450 S CA -0.912 57.150 58.200 -0.230 0.000 0.837 450 S CB 1.766 64.827 63.200 -0.233 0.000 1.138 450 S HN 0.059 nan 8.310 nan 0.000 0.478 451 V N -1.697 118.083 119.914 -0.224 0.000 2.960 451 V HA 1.020 5.042 4.120 -0.164 0.000 0.315 451 V C -0.091 175.938 176.094 -0.109 0.000 1.087 451 V CA -0.758 61.474 62.300 -0.114 0.000 0.982 451 V CB 1.068 32.866 31.823 -0.042 0.000 1.039 451 V HN 1.598 nan 8.190 nan 0.000 0.437 452 A N 2.291 125.061 122.820 -0.083 0.000 2.312 452 A HA 0.902 5.124 4.320 -0.164 0.000 0.328 452 A C -0.618 176.919 177.584 -0.079 0.000 1.158 452 A CA -0.666 51.258 52.037 -0.188 0.000 0.821 452 A CB 1.528 20.218 19.000 -0.517 0.000 1.170 452 A HN 1.555 nan 8.150 nan 0.000 0.490 453 V N 1.840 121.642 119.914 -0.187 0.000 2.577 453 V HA 0.491 4.513 4.120 -0.164 0.000 0.303 453 V C -1.171 174.798 176.094 -0.208 0.000 1.042 453 V CA -0.318 61.845 62.300 -0.228 0.000 0.872 453 V CB 1.118 32.713 31.823 -0.380 0.000 0.998 453 V HN 0.740 nan 8.190 nan 0.000 0.423 454 F N 1.571 121.496 119.950 -0.040 0.000 2.440 454 F HA 0.554 4.985 4.527 -0.161 0.000 0.328 454 F C 0.374 176.178 175.800 0.007 0.000 1.070 454 F CA -0.804 57.206 58.000 0.017 0.000 1.011 454 F CB 1.181 40.187 39.000 0.009 0.000 1.226 454 F HN 0.440 nan 8.300 nan 0.000 0.491 455 D N 1.813 122.318 120.400 0.173 0.000 2.359 455 D HA 0.246 4.788 4.640 -0.164 0.000 0.230 455 D C 0.660 176.939 176.300 -0.035 0.000 1.118 455 D CA -0.008 54.017 54.000 0.042 0.000 0.844 455 D CB 0.856 41.673 40.800 0.029 0.000 1.059 455 D HN 0.476 nan 8.370 nan 0.000 0.493 456 L N 3.052 124.185 121.223 -0.149 0.000 2.465 456 L HA -0.004 4.238 4.340 -0.164 0.000 0.224 456 L C 1.782 178.558 176.870 -0.158 0.000 1.145 456 L CA 0.680 55.379 54.840 -0.235 0.000 0.834 456 L CB -0.049 41.796 42.059 -0.356 0.000 0.944 456 L HN 0.287 nan 8.230 nan 0.000 0.451 457 K N -0.197 120.133 120.400 -0.117 0.000 2.374 457 K HA 0.065 4.287 4.320 -0.164 0.000 0.196 457 K C 0.191 176.757 176.600 -0.057 0.000 1.023 457 K CA 0.041 56.278 56.287 -0.083 0.000 1.103 457 K CB 0.238 32.693 32.500 -0.075 0.000 0.848 457 K HN 0.036 nan 8.250 nan 0.000 0.528 458 N N 0.719 119.394 118.700 -0.042 0.000 2.884 458 N HA 0.104 4.746 4.740 -0.164 0.000 0.211 458 N C -0.005 175.520 175.510 0.026 0.000 1.442 458 N CA -0.045 52.999 53.050 -0.010 0.000 0.757 458 N CB 0.091 38.577 38.487 -0.002 0.000 1.461 458 N HN -0.077 nan 8.380 nan 0.000 0.557 459 L N -0.347 120.889 121.223 0.021 0.000 2.362 459 L HA -0.015 4.226 4.340 -0.164 0.000 0.219 459 L C 0.983 177.934 176.870 0.136 0.000 1.134 459 L CA 0.779 55.672 54.840 0.088 0.000 0.807 459 L CB 0.035 42.132 42.059 0.064 0.000 0.927 459 L HN 0.339 nan 8.230 nan 0.000 0.447 460 D N 0.634 121.090 120.400 0.093 0.000 2.224 460 D HA 0.002 4.544 4.640 -0.164 0.000 0.205 460 D C 1.156 177.507 176.300 0.084 0.000 0.965 460 D CA 0.632 54.687 54.000 0.092 0.000 0.852 460 D CB 0.075 40.912 40.800 0.061 0.000 0.947 460 D HN 0.260 nan 8.370 nan 0.000 0.494 461 A N 0.995 123.857 122.820 0.070 0.000 2.407 461 A HA 0.147 4.369 4.320 -0.164 0.000 0.248 461 A C 0.659 178.270 177.584 0.045 0.000 1.082 461 A CA -0.250 51.808 52.037 0.035 0.000 0.785 461 A CB 0.548 19.557 19.000 0.015 0.000 1.020 461 A HN -0.022 nan 8.150 nan 0.000 0.489 462 K N 0.687 121.058 120.400 -0.048 0.000 2.180 462 K HA 0.297 4.518 4.320 -0.164 0.000 0.251 462 K C -0.320 176.101 176.600 -0.298 0.000 1.014 462 K CA -0.300 55.888 56.287 -0.164 0.000 0.913 462 K CB 0.203 32.522 32.500 -0.303 0.000 1.008 462 K HN 0.685 nan 8.250 nan 0.000 0.490 463 Y N -0.120 119.924 120.300 -0.427 0.000 2.330 463 Y HA 0.146 4.597 4.550 -0.165 0.000 0.341 463 Y C -0.039 175.646 175.900 -0.358 0.000 1.278 463 Y CA -0.607 57.083 58.100 -0.683 0.000 1.453 463 Y CB 0.286 38.030 38.460 -1.193 0.000 1.342 463 Y HN 0.432 nan 8.280 nan 0.000 0.590 464 Q N 0.669 120.405 119.800 -0.106 0.000 2.248 464 Q HA 0.672 4.914 4.340 -0.164 0.000 0.263 464 Q C -1.426 174.589 176.000 0.024 0.000 1.007 464 Q CA -1.337 54.422 55.803 -0.073 0.000 0.877 464 Q CB 2.545 31.235 28.738 -0.080 0.000 1.315 464 Q HN 0.629 nan 8.270 nan 0.000 0.454 465 V N 2.731 122.633 119.914 -0.019 0.000 2.350 465 V HA 0.217 4.239 4.120 -0.164 0.000 0.285 465 V C -0.925 175.057 176.094 -0.186 0.000 1.014 465 V CA -0.689 61.575 62.300 -0.060 0.000 0.831 465 V CB 1.069 32.876 31.823 -0.027 0.000 1.000 465 V HN 0.520 nan 8.190 nan 0.000 0.433 466 L N 8.616 129.678 121.223 -0.268 0.000 2.278 466 L HA 0.420 4.662 4.340 -0.164 0.000 0.287 466 L C -1.768 174.664 176.870 -0.730 0.000 1.072 466 L CA -1.824 52.706 54.840 -0.516 0.000 0.819 466 L CB 1.079 42.895 42.059 -0.405 0.000 1.176 466 L HN 0.413 nan 8.230 nan 0.000 0.435 467 P HA 0.078 nan 4.420 nan 0.000 0.237 467 P C 0.995 177.684 177.300 -1.018 0.000 1.788 467 P CA -0.260 62.320 63.100 -0.866 0.000 1.061 467 P CB 0.261 31.519 31.700 -0.735 0.000 1.967 468 I N 1.912 122.048 120.570 -0.723 0.000 2.091 468 I HA -0.260 3.812 4.170 -0.164 0.000 0.239 468 I C 2.400 178.398 176.117 -0.199 0.000 1.061 468 I CA 1.805 62.842 61.300 -0.439 0.000 1.317 468 I CB -2.053 35.674 38.000 -0.456 0.000 1.031 468 I HN 0.169 nan 8.210 nan 0.000 0.401 469 A N 0.233 122.940 122.820 -0.189 0.000 1.933 469 A HA -0.243 3.978 4.320 -0.164 0.000 0.218 469 A C 2.384 179.929 177.584 -0.066 0.000 1.175 469 A CA 1.827 53.806 52.037 -0.096 0.000 0.628 469 A CB -0.730 18.211 19.000 -0.098 0.000 0.814 469 A HN 0.575 nan 8.150 nan 0.000 0.444 470 E N -1.415 118.712 120.200 -0.121 0.000 2.106 470 E HA -0.210 4.042 4.350 -0.164 0.000 0.192 470 E C 1.659 178.315 176.600 0.094 0.000 0.984 470 E CA 1.126 57.494 56.400 -0.054 0.000 0.806 470 E CB -0.201 29.430 29.700 -0.114 0.000 0.750 470 E HN 0.747 nan 8.360 nan 0.000 0.458 471 W N 0.519 121.770 121.300 -0.081 0.000 2.402 471 W HA 0.072 4.634 4.660 -0.164 0.000 0.286 471 W C 2.374 178.848 176.519 -0.075 0.000 1.221 471 W CA 0.957 58.253 57.345 -0.082 0.000 1.257 471 W CB -0.922 28.477 29.460 -0.103 0.000 1.120 471 W HN 0.215 nan 8.180 nan 0.000 0.551 472 A N -0.073 122.840 122.820 0.156 0.000 2.067 472 A HA -0.153 4.069 4.320 -0.164 0.000 0.219 472 A C 0.694 178.302 177.584 0.040 0.000 1.158 472 A CA 1.441 53.519 52.037 0.068 0.000 0.661 472 A CB -0.730 18.294 19.000 0.040 0.000 0.801 472 A HN 0.190 nan 8.150 nan 0.000 0.452 473 D N -1.884 118.543 120.400 0.045 0.000 2.927 473 D HA -0.140 4.402 4.640 -0.164 0.000 0.236 473 D C 0.237 176.543 176.300 0.011 0.000 1.163 473 D CA 0.740 54.755 54.000 0.025 0.000 0.801 473 D CB -1.408 39.404 40.800 0.020 0.000 0.975 473 D HN 0.429 nan 8.370 nan 0.000 0.413 474 L N 0.180 121.407 121.223 0.006 0.000 2.609 474 L HA 0.434 4.676 4.340 -0.164 0.000 0.230 474 L C 2.007 178.876 176.870 -0.003 0.000 1.087 474 L CA 0.312 55.154 54.840 0.003 0.000 0.874 474 L CB -0.033 42.029 42.059 0.003 0.000 1.114 474 L HN 0.599 nan 8.230 nan 0.000 0.488 475 G N 1.436 110.232 108.800 -0.006 0.000 2.481 475 G HA2 -0.234 3.628 3.960 -0.164 0.000 0.230 475 G HA3 -0.234 3.628 3.960 -0.164 0.000 0.230 475 G C -0.196 174.695 174.900 -0.016 0.000 1.210 475 G CA -0.004 45.091 45.100 -0.010 0.000 0.936 475 G HN 0.405 nan 8.290 nan 0.000 0.583 476 E N 0.665 120.855 120.200 -0.016 0.000 2.392 476 E HA 0.512 4.764 4.350 -0.164 0.000 0.256 476 E C 0.503 177.086 176.600 -0.028 0.000 1.145 476 E CA -0.015 56.372 56.400 -0.022 0.000 0.929 476 E CB 1.119 30.808 29.700 -0.019 0.000 0.998 476 E HN 2.517 nan 8.360 nan 0.000 0.442 477 G N -0.315 108.462 108.800 -0.038 0.000 2.459 477 G HA2 0.125 3.986 3.960 -0.164 0.000 0.685 477 G HA3 0.125 3.986 3.960 -0.164 0.000 0.685 477 G C 0.288 175.144 174.900 -0.073 0.000 1.303 477 G CA -0.162 44.906 45.100 -0.054 0.000 0.907 477 G HN 0.783 nan 8.290 nan 0.000 0.632 478 A N 0.314 123.072 122.820 -0.103 0.000 1.972 478 A HA 0.215 4.436 4.320 -0.164 0.000 0.219 478 A C 1.631 179.138 177.584 -0.129 0.000 1.169 478 A CA 2.317 54.276 52.037 -0.130 0.000 0.635 478 A CB -0.647 18.242 19.000 -0.186 0.000 0.810 478 A HN 1.787 nan 8.150 nan 0.000 0.446 479 K N -0.656 119.672 120.400 -0.119 0.000 3.156 479 K HA -0.188 4.034 4.320 -0.164 0.000 0.266 479 K C -0.678 175.866 176.600 -0.093 0.000 0.966 479 K CA 0.623 56.859 56.287 -0.085 0.000 0.719 479 K CB -1.271 31.192 32.500 -0.061 0.000 1.333 479 K HN 0.623 nan 8.250 nan 0.000 0.468 480 R N 0.627 121.041 120.500 -0.144 0.000 2.449 480 R HA 0.144 4.386 4.340 -0.164 0.000 0.296 480 R C 0.377 176.683 176.300 0.009 0.000 1.047 480 R CA -0.247 55.773 56.100 -0.134 0.000 1.018 480 R CB 0.687 30.805 30.300 -0.302 0.000 0.962 480 R HN -0.026 nan 8.270 nan 0.000 0.428 481 V N 4.465 124.381 119.914 0.002 0.000 2.567 481 V HA 0.387 4.409 4.120 -0.164 0.000 0.289 481 V C 0.011 176.182 176.094 0.128 0.000 1.049 481 V CA -0.327 62.011 62.300 0.064 0.000 0.969 481 V CB 1.666 33.481 31.823 -0.013 0.000 0.995 481 V HN 0.492 nan 8.190 nan 0.000 0.471 482 V N 4.736 124.764 119.914 0.190 0.000 3.048 482 V HA 0.509 4.531 4.120 -0.164 0.000 0.303 482 V C -0.558 175.615 176.094 0.133 0.000 1.214 482 V CA -0.439 61.990 62.300 0.216 0.000 0.984 482 V CB 1.905 33.864 31.823 0.226 0.000 1.054 482 V HN 1.077 nan 8.190 nan 0.000 0.430 483 Q N 3.696 123.573 119.800 0.129 0.000 3.028 483 Q HA -0.140 4.102 4.340 -0.164 0.000 0.065 483 Q C -2.603 173.277 176.000 -0.200 0.000 1.599 483 Q CA 0.337 55.992 55.803 -0.247 0.000 0.356 483 Q CB -0.057 28.192 28.738 -0.814 0.000 0.600 483 Q HN 0.564 nan 8.270 nan 0.000 0.321 484 P HA 0.256 nan 4.420 nan 0.000 0.284 484 P C -1.265 175.828 177.300 -0.345 0.000 1.253 484 P CA -0.021 62.771 63.100 -0.515 0.000 0.800 484 P CB 1.238 32.804 31.700 -0.224 0.000 0.961 485 E N 2.091 122.059 120.200 -0.387 0.000 2.311 485 E HA 0.350 4.602 4.350 -0.164 0.000 0.281 485 E C -1.657 174.951 176.600 0.013 0.000 0.905 485 E CA -0.579 55.766 56.400 -0.091 0.000 0.778 485 E CB 0.492 30.126 29.700 -0.111 0.000 1.240 485 E HN 0.190 nan 8.360 nan 0.000 0.410 486 Y N 2.372 122.693 120.300 0.035 0.000 2.326 486 Y HA 0.333 4.785 4.550 -0.163 0.000 0.324 486 Y C 1.243 177.209 175.900 0.111 0.000 1.291 486 Y CA -0.314 57.840 58.100 0.091 0.000 1.348 486 Y CB 0.715 39.229 38.460 0.090 0.000 1.294 486 Y HN 0.617 nan 8.280 nan 0.000 0.525 487 N N 0.620 119.520 118.700 0.333 0.000 2.448 487 N HA 0.096 4.738 4.740 -0.164 0.000 0.274 487 N C 0.648 176.232 175.510 0.124 0.000 1.239 487 N CA -0.544 52.652 53.050 0.243 0.000 0.982 487 N CB 0.630 39.347 38.487 0.384 0.000 1.199 487 N HN 0.701 nan 8.380 nan 0.000 0.576 488 K N 0.016 120.454 120.400 0.065 0.000 2.147 488 K HA -0.104 4.117 4.320 -0.164 0.000 0.205 488 K C 1.931 178.552 176.600 0.036 0.000 1.049 488 K CA 0.984 57.306 56.287 0.059 0.000 0.936 488 K CB 0.028 32.486 32.500 -0.069 0.000 0.722 488 K HN 0.505 nan 8.250 nan 0.000 0.446 489 R N -0.846 119.663 120.500 0.015 0.000 2.115 489 R HA -0.053 4.188 4.340 -0.164 0.000 0.226 489 R C 0.886 177.134 176.300 -0.087 0.000 1.100 489 R CA 1.130 57.229 56.100 -0.001 0.000 0.980 489 R CB 0.028 30.347 30.300 0.031 0.000 0.875 489 R HN 0.520 nan 8.270 nan 0.000 0.445 490 G N 1.163 109.837 108.800 -0.210 0.000 2.132 490 G HA2 -0.242 3.620 3.960 -0.164 0.000 0.234 490 G HA3 -0.242 3.620 3.960 -0.164 0.000 0.234 490 G C -0.002 174.930 174.900 0.053 0.000 0.989 490 G CA 0.604 45.410 45.100 -0.490 0.000 0.676 490 G HN 0.616 nan 8.290 nan 0.000 0.522 491 D N -0.460 120.001 120.400 0.102 0.000 2.431 491 D HA 0.271 4.813 4.640 -0.164 0.000 0.213 491 D C 0.542 176.912 176.300 0.117 0.000 1.130 491 D CA 0.156 54.236 54.000 0.133 0.000 0.834 491 D CB 0.392 41.251 40.800 0.097 0.000 0.985 491 D HN 0.517 nan 8.370 nan 0.000 0.504 492 E N -0.188 120.084 120.200 0.121 0.000 2.272 492 E HA 0.546 4.798 4.350 -0.164 0.000 0.269 492 E C -1.374 175.209 176.600 -0.029 0.000 0.877 492 E CA -1.076 55.374 56.400 0.083 0.000 0.755 492 E CB 3.109 32.950 29.700 0.236 0.000 1.192 492 E HN -0.156 nan 8.360 nan 0.000 0.422 493 V N 2.603 122.393 119.914 -0.207 0.000 2.483 493 V HA 0.371 4.393 4.120 -0.164 0.000 0.297 493 V C -1.038 174.835 176.094 -0.367 0.000 1.027 493 V CA -0.932 61.041 62.300 -0.545 0.000 0.855 493 V CB 0.558 31.711 31.823 -1.115 0.000 0.995 493 V HN 0.603 nan 8.190 nan 0.000 0.424 494 W N 4.089 124.995 121.300 -0.658 0.000 2.448 494 W HA 0.819 5.381 4.660 -0.164 0.000 0.339 494 W C -0.538 175.515 176.519 -0.778 0.000 1.124 494 W CA -0.886 56.156 57.345 -0.505 0.000 1.262 494 W CB 0.790 29.989 29.460 -0.434 0.000 1.251 494 W HN 0.350 nan 8.180 nan 0.000 0.597 495 F N 0.362 120.330 119.950 0.031 0.000 2.613 495 F HA 0.475 4.904 4.527 -0.164 0.000 0.310 495 F C 0.065 175.865 175.800 0.000 0.000 1.085 495 F CA -1.214 56.780 58.000 -0.010 0.000 0.945 495 F CB 1.601 40.583 39.000 -0.031 0.000 1.298 495 F HN -0.041 nan 8.300 nan 0.000 0.455 496 S N 1.007 116.815 115.700 0.181 0.000 2.489 496 S HA 0.596 4.968 4.470 -0.164 0.000 0.291 496 S C -0.679 174.008 174.600 0.144 0.000 1.151 496 S CA -0.703 57.566 58.200 0.115 0.000 1.082 496 S CB 1.656 64.877 63.200 0.035 0.000 1.019 496 S HN 0.343 nan 8.310 nan 0.000 0.492 497 V N 4.077 124.065 119.914 0.125 0.000 2.240 497 V HA 0.157 4.178 4.120 -0.164 0.000 0.265 497 V C -0.590 175.609 176.094 0.176 0.000 1.073 497 V CA -0.661 61.709 62.300 0.115 0.000 0.857 497 V CB -0.217 31.643 31.823 0.062 0.000 1.114 497 V HN 0.944 nan 8.190 nan 0.000 0.469 498 W N 5.808 127.094 121.300 -0.024 0.000 2.160 498 W HA 0.245 4.807 4.660 -0.164 0.000 0.464 498 W C 0.279 176.780 176.519 -0.030 0.000 0.914 498 W CA -0.575 56.753 57.345 -0.027 0.000 1.742 498 W CB -0.594 28.841 29.460 -0.040 0.000 1.780 498 W HN 0.448 nan 8.180 nan 0.000 0.307 499 N N 1.759 120.531 118.700 0.120 0.000 2.448 499 N HA 0.517 5.159 4.740 -0.164 0.000 0.274 499 N C 0.573 176.075 175.510 -0.013 0.000 1.239 499 N CA 0.115 53.149 53.050 -0.027 0.000 0.982 499 N CB 0.835 39.326 38.487 0.007 0.000 1.199 499 N HN 0.329 nan 8.380 nan 0.000 0.576 500 G N -0.445 108.330 108.800 -0.042 0.000 2.684 500 G HA2 0.078 3.940 3.960 -0.164 0.000 0.255 500 G HA3 0.078 3.940 3.960 -0.164 0.000 0.255 500 G C 0.884 175.821 174.900 0.061 0.000 1.219 500 G CA -0.020 45.079 45.100 -0.002 0.000 0.901 500 G HN 0.728 nan 8.290 nan 0.000 0.548 501 K N -1.447 119.000 120.400 0.078 0.000 2.228 501 K HA 0.018 4.240 4.320 -0.164 0.000 0.202 501 K C 1.239 177.876 176.600 0.062 0.000 1.051 501 K CA 1.443 57.782 56.287 0.087 0.000 0.960 501 K CB 0.013 32.575 32.500 0.104 0.000 0.743 501 K HN 0.444 nan 8.250 nan 0.000 0.458 502 N N 0.628 119.356 118.700 0.046 0.000 2.270 502 N HA 0.054 4.695 4.740 -0.164 0.000 0.198 502 N C -0.810 174.715 175.510 0.025 0.000 1.117 502 N CA -0.259 52.811 53.050 0.034 0.000 0.845 502 N CB 0.426 38.930 38.487 0.029 0.000 0.980 502 N HN 0.171 nan 8.380 nan 0.000 0.486 503 D N -0.473 119.942 120.400 0.025 0.000 2.506 503 D HA 0.300 4.842 4.640 -0.164 0.000 0.254 503 D C -0.361 175.954 176.300 0.026 0.000 1.089 503 D CA -0.305 53.705 54.000 0.016 0.000 1.050 503 D CB 1.326 42.127 40.800 0.002 0.000 1.221 503 D HN -0.206 nan 8.370 nan 0.000 0.589 504 S N -0.068 115.644 115.700 0.019 0.000 2.457 504 S HA 0.555 4.927 4.470 -0.164 0.000 0.289 504 S C -0.240 174.379 174.600 0.031 0.000 1.163 504 S CA -0.576 57.639 58.200 0.025 0.000 1.078 504 S CB 0.949 64.159 63.200 0.016 0.000 0.987 504 S HN 0.269 nan 8.310 nan 0.000 0.482 505 S N 1.503 117.230 115.700 0.045 0.000 2.689 505 S HA 0.976 5.348 4.470 -0.164 0.000 0.306 505 S C -0.326 174.303 174.600 0.048 0.000 1.104 505 S CA -0.746 57.489 58.200 0.060 0.000 0.973 505 S CB 1.797 65.055 63.200 0.097 0.000 1.121 505 S HN 0.964 nan 8.310 nan 0.000 0.523 506 A N 0.651 123.502 122.820 0.051 0.000 2.599 506 A HA 0.762 4.984 4.320 -0.164 0.000 0.290 506 A C -2.137 175.472 177.584 0.042 0.000 1.101 506 A CA -0.718 51.340 52.037 0.034 0.000 0.674 506 A CB 0.806 19.816 19.000 0.017 0.000 1.277 506 A HN 0.649 nan 8.150 nan 0.000 0.419 507 L N 1.154 122.388 121.223 0.017 0.000 2.325 507 L HA 0.571 4.813 4.340 -0.164 0.000 0.281 507 L C -0.866 175.965 176.870 -0.065 0.000 1.004 507 L CA -0.937 53.914 54.840 0.020 0.000 0.823 507 L CB 1.616 43.706 42.059 0.052 0.000 1.236 507 L HN 0.457 nan 8.230 nan 0.000 0.415 508 V N 4.101 124.013 119.914 -0.004 0.000 2.532 508 V HA 0.481 4.503 4.120 -0.164 0.000 0.295 508 V C 0.085 176.113 176.094 -0.109 0.000 1.041 508 V CA -0.598 61.685 62.300 -0.029 0.000 0.926 508 V CB 2.300 34.177 31.823 0.091 0.000 0.992 508 V HN 0.426 nan 8.190 nan 0.000 0.457 509 V N 4.701 124.437 119.914 -0.296 0.000 2.555 509 V HA 0.606 4.628 4.120 -0.164 0.000 0.302 509 V C -0.370 175.615 176.094 -0.182 0.000 1.038 509 V CA -0.600 61.415 62.300 -0.476 0.000 0.887 509 V CB 2.054 33.328 31.823 -0.915 0.000 0.991 509 V HN 0.588 nan 8.190 nan 0.000 0.434 510 V N 2.147 122.022 119.914 -0.064 0.000 2.680 510 V HA 0.408 4.430 4.120 -0.164 0.000 0.309 510 V C -0.573 175.518 176.094 -0.006 0.000 1.052 510 V CA -0.664 61.654 62.300 0.030 0.000 0.908 510 V CB 2.187 34.152 31.823 0.237 0.000 1.001 510 V HN 0.928 nan 8.190 nan 0.000 0.431 511 D N 2.558 122.954 120.400 -0.006 0.000 2.338 511 D HA 0.052 4.593 4.640 -0.164 0.000 0.255 511 D C 0.800 177.152 176.300 0.087 0.000 1.237 511 D CA 0.164 54.177 54.000 0.021 0.000 0.883 511 D CB 1.360 42.158 40.800 -0.002 0.000 1.087 511 D HN 0.695 nan 8.370 nan 0.000 0.485 512 D N 3.263 123.741 120.400 0.130 0.000 2.178 512 D HA -0.162 4.380 4.640 -0.164 0.000 0.201 512 D C 1.655 178.133 176.300 0.297 0.000 0.980 512 D CA 1.088 55.239 54.000 0.252 0.000 0.842 512 D CB 0.213 41.216 40.800 0.338 0.000 0.948 512 D HN 0.397 nan 8.370 nan 0.000 0.472 513 K N -1.055 119.472 120.400 0.212 0.000 2.211 513 K HA -0.078 4.144 4.320 -0.164 0.000 0.203 513 K C 1.401 178.104 176.600 0.173 0.000 1.050 513 K CA 1.624 58.028 56.287 0.195 0.000 0.945 513 K CB 0.069 32.643 32.500 0.123 0.000 0.732 513 K HN 0.313 nan 8.250 nan 0.000 0.451 514 T N -3.015 111.611 114.554 0.120 0.000 2.958 514 T HA 0.204 4.456 4.350 -0.164 0.000 0.256 514 T C 0.863 175.600 174.700 0.061 0.000 0.983 514 T CA -0.076 62.072 62.100 0.081 0.000 0.924 514 T CB 0.118 69.008 68.868 0.037 0.000 1.136 514 T HN 0.247 nan 8.240 nan 0.000 0.506 515 L N -0.720 120.537 121.223 0.056 0.000 4.496 515 L HA -0.152 4.090 4.340 -0.164 0.000 0.419 515 L C -0.288 176.654 176.870 0.120 0.000 1.139 515 L CA 0.315 55.192 54.840 0.062 0.000 0.975 515 L CB -1.596 40.456 42.059 -0.013 0.000 2.099 515 L HN 0.217 nan 8.230 nan 0.000 0.818 516 K N 0.687 121.104 120.400 0.028 0.000 2.110 516 K HA 0.584 4.806 4.320 -0.164 0.000 0.263 516 K C -0.195 176.247 176.600 -0.265 0.000 0.975 516 K CA -0.695 55.527 56.287 -0.108 0.000 0.895 516 K CB 1.371 33.802 32.500 -0.115 0.000 1.060 516 K HN 0.087 nan 8.250 nan 0.000 0.448 517 L N 2.689 123.494 121.223 -0.696 0.000 2.540 517 L HA 0.011 4.253 4.340 -0.164 0.000 0.276 517 L C 0.859 177.496 176.870 -0.388 0.000 1.212 517 L CA 1.152 55.556 54.840 -0.726 0.000 0.893 517 L CB 0.337 41.675 42.059 -1.202 0.000 1.138 517 L HN 0.766 nan 8.230 nan 0.000 0.491 518 K N 3.699 123.934 120.400 -0.275 0.000 2.286 518 K HA 0.512 4.734 4.320 -0.164 0.000 0.203 518 K C -0.042 176.420 176.600 -0.230 0.000 1.078 518 K CA 0.522 56.677 56.287 -0.221 0.000 0.957 518 K CB 0.491 32.883 32.500 -0.181 0.000 1.018 518 K HN 0.787 nan 8.250 nan 0.000 0.484 519 A N 0.135 122.794 122.820 -0.269 0.000 2.610 519 A HA 0.598 4.820 4.320 -0.164 0.000 0.291 519 A C -1.731 175.700 177.584 -0.254 0.000 1.086 519 A CA -0.661 51.221 52.037 -0.260 0.000 0.677 519 A CB 2.103 20.923 19.000 -0.299 0.000 1.278 519 A HN -0.073 nan 8.150 nan 0.000 0.414 520 V N 0.980 120.774 119.914 -0.199 0.000 2.524 520 V HA 0.391 4.412 4.120 -0.164 0.000 0.297 520 V C -0.756 175.262 176.094 -0.126 0.000 1.035 520 V CA -0.518 61.692 62.300 -0.149 0.000 0.867 520 V CB 1.591 33.360 31.823 -0.090 0.000 1.004 520 V HN 0.732 nan 8.190 nan 0.000 0.426 521 V N 5.842 125.679 119.914 -0.128 0.000 2.339 521 V HA 0.408 4.430 4.120 -0.164 0.000 0.261 521 V C 0.261 176.340 176.094 -0.025 0.000 1.058 521 V CA -0.390 61.866 62.300 -0.073 0.000 0.897 521 V CB 0.608 32.394 31.823 -0.061 0.000 1.052 521 V HN 0.777 nan 8.190 nan 0.000 0.480 522 K N 3.493 123.883 120.400 -0.016 0.000 2.281 522 K HA 0.722 4.944 4.320 -0.164 0.000 0.242 522 K C -1.124 175.481 176.600 0.008 0.000 0.971 522 K CA -0.856 55.431 56.287 0.000 0.000 0.834 522 K CB 2.299 34.797 32.500 -0.004 0.000 1.181 522 K HN 0.672 nan 8.250 nan 0.000 0.435 523 D N 1.174 121.584 120.400 0.017 0.000 2.706 523 D HA 0.014 4.556 4.640 -0.164 0.000 0.229 523 D C -2.243 174.072 176.300 0.026 0.000 1.145 523 D CA -0.855 53.158 54.000 0.021 0.000 0.746 523 D CB 1.642 42.458 40.800 0.027 0.000 2.093 523 D HN 0.226 nan 8.370 nan 0.000 0.473 524 P HA -0.070 nan 4.420 nan 0.000 0.221 524 P C 0.997 178.317 177.300 0.033 0.000 1.145 524 P CA 0.729 63.845 63.100 0.027 0.000 0.795 524 P CB 0.445 32.160 31.700 0.024 0.000 0.775 525 R N -0.851 119.669 120.500 0.034 0.000 2.200 525 R HA 0.086 4.327 4.340 -0.164 0.000 0.208 525 R C 1.116 177.441 176.300 0.041 0.000 1.033 525 R CA -0.108 56.015 56.100 0.038 0.000 1.000 525 R CB -0.608 29.714 30.300 0.037 0.000 0.906 525 R HN 0.113 nan 8.270 nan 0.000 0.462 526 L N 2.460 123.707 121.223 0.041 0.000 2.400 526 L HA 0.114 4.355 4.340 -0.164 0.000 0.262 526 L C -0.555 176.346 176.870 0.052 0.000 1.309 526 L CA 0.671 55.538 54.840 0.044 0.000 1.186 526 L CB -0.275 41.810 42.059 0.044 0.000 1.375 526 L HN 0.045 nan 8.230 nan 0.000 0.433 527 I N 3.458 124.061 120.570 0.053 0.000 2.315 527 I HA 0.155 4.227 4.170 -0.164 0.000 0.291 527 I C 0.755 176.921 176.117 0.082 0.000 1.006 527 I CA -0.414 60.928 61.300 0.069 0.000 1.265 527 I CB 0.844 38.884 38.000 0.067 0.000 1.387 527 I HN 0.653 nan 8.210 nan 0.000 0.475 528 T N 3.873 118.509 114.554 0.136 0.000 3.626 528 T HA -0.094 4.158 4.350 -0.164 0.000 0.393 528 T C -2.176 172.569 174.700 0.076 0.000 0.765 528 T CA -0.752 61.489 62.100 0.235 0.000 2.006 528 T CB -2.002 67.037 68.868 0.286 0.000 1.739 528 T HN 0.440 nan 8.240 nan 0.000 0.720 529 P HA 0.204 nan 4.420 nan 0.000 0.267 529 P C 1.027 178.208 177.300 -0.198 0.000 1.209 529 P CA 0.241 63.310 63.100 -0.051 0.000 0.763 529 P CB 1.413 33.122 31.700 0.014 0.000 0.816 530 T N 0.990 115.348 114.554 -0.326 0.000 2.312 530 T HA 0.376 4.628 4.350 -0.164 0.000 0.175 530 T C 1.009 175.505 174.700 -0.340 0.000 0.727 530 T CA 0.043 61.852 62.100 -0.487 0.000 1.333 530 T CB -0.807 67.612 68.868 -0.747 0.000 2.928 530 T HN 0.337 nan 8.240 nan 0.000 0.403 531 G N 1.806 110.404 108.800 -0.338 0.000 2.398 531 G HA2 0.483 4.345 3.960 -0.164 0.000 0.246 531 G HA3 0.483 4.345 3.960 -0.164 0.000 0.246 531 G C -0.947 173.680 174.900 -0.456 0.000 1.289 531 G CA -0.429 44.411 45.100 -0.434 0.000 0.869 531 G HN 0.634 nan 8.290 nan 0.000 0.543 532 K N 0.884 120.834 120.400 -0.750 0.000 2.397 532 K HA 0.445 4.667 4.320 -0.164 0.000 0.253 532 K C -1.531 174.608 176.600 -0.769 0.000 0.932 532 K CA -0.455 55.562 56.287 -0.450 0.000 0.795 532 K CB 2.205 34.590 32.500 -0.192 0.000 1.159 532 K HN 0.373 nan 8.250 nan 0.000 0.424 533 F N 1.747 121.671 119.950 -0.044 0.000 2.500 533 F HA 0.240 4.668 4.527 -0.165 0.000 0.349 533 F C 0.398 176.034 175.800 -0.274 0.000 1.127 533 F CA -0.974 56.955 58.000 -0.118 0.000 0.998 533 F CB 1.249 40.197 39.000 -0.087 0.000 1.237 533 F HN 0.450 nan 8.300 nan 0.000 0.439 534 N N 2.482 120.957 118.700 -0.374 0.000 2.483 534 N HA 0.051 4.693 4.740 -0.164 0.000 0.264 534 N C 1.041 176.398 175.510 -0.254 0.000 1.197 534 N CA 0.032 52.622 53.050 -0.767 0.000 0.927 534 N CB 1.392 39.367 38.487 -0.853 0.000 1.065 534 N HN 0.456 nan 8.380 nan 0.000 0.461 535 V N 4.772 124.564 119.914 -0.204 0.000 2.219 535 V HA -0.294 3.728 4.120 -0.164 0.000 0.248 535 V C 1.828 177.962 176.094 0.067 0.000 1.053 535 V CA 1.851 64.134 62.300 -0.027 0.000 1.009 535 V CB -1.125 30.703 31.823 0.008 0.000 0.636 535 V HN 0.768 nan 8.190 nan 0.000 0.445 536 Y N 1.656 121.962 120.300 0.010 0.000 2.128 536 Y HA -0.245 4.207 4.550 -0.164 0.000 0.284 536 Y C 2.543 178.561 175.900 0.197 0.000 1.154 536 Y CA 2.151 60.336 58.100 0.141 0.000 1.149 536 Y CB -0.351 38.149 38.460 0.067 0.000 0.976 536 Y HN 0.313 nan 8.280 nan 0.000 0.505 537 N N -0.760 118.069 118.700 0.215 0.000 2.223 537 N HA -0.140 4.502 4.740 -0.164 0.000 0.185 537 N C 1.705 177.317 175.510 0.169 0.000 1.016 537 N CA 1.836 55.004 53.050 0.197 0.000 0.863 537 N CB -0.660 37.959 38.487 0.220 0.000 0.983 537 N HN 0.394 nan 8.380 nan 0.000 0.429 538 T N 0.761 115.391 114.554 0.126 0.000 2.732 538 T HA -0.113 4.139 4.350 -0.164 0.000 0.261 538 T C 1.830 176.571 174.700 0.068 0.000 1.040 538 T CA 0.798 62.981 62.100 0.138 0.000 1.145 538 T CB -0.193 68.732 68.868 0.094 0.000 0.866 538 T HN 0.277 nan 8.240 nan 0.000 0.427 539 Q N 0.405 120.192 119.800 -0.022 0.000 2.112 539 Q HA -0.189 4.053 4.340 -0.164 0.000 0.206 539 Q C 1.145 176.968 176.000 -0.294 0.000 0.987 539 Q CA 1.467 57.169 55.803 -0.168 0.000 0.858 539 Q CB -0.076 28.521 28.738 -0.235 0.000 0.905 539 Q HN 0.659 nan 8.270 nan 0.000 0.420 540 H N -0.029 118.948 119.070 -0.154 0.000 2.507 540 H HA 0.107 4.564 4.556 -0.164 0.000 0.294 540 H C -0.641 174.712 175.328 0.040 0.000 1.064 540 H CA 0.156 56.131 56.048 -0.122 0.000 1.138 540 H CB 0.207 29.728 29.762 -0.401 0.000 1.515 540 H HN 0.379 nan 8.280 nan 0.000 0.547 541 D N 0.915 121.419 120.400 0.173 0.000 2.720 541 D HA -0.159 4.383 4.640 -0.164 0.000 0.229 541 D C -0.454 175.805 176.300 -0.068 0.000 1.198 541 D CA 0.268 54.378 54.000 0.183 0.000 0.639 541 D CB -0.833 40.009 40.800 0.070 0.000 1.003 541 D HN 0.134 nan 8.370 nan 0.000 0.411 542 V N 1.667 121.635 119.914 0.090 0.000 2.338 542 V HA 0.398 4.420 4.120 -0.164 0.000 0.255 542 V C 0.077 176.238 176.094 0.112 0.000 1.082 542 V CA 0.018 62.324 62.300 0.009 0.000 0.951 542 V CB -0.811 31.048 31.823 0.059 0.000 1.102 542 V HN 0.335 nan 8.190 nan 0.000 0.489 543 Y N 0.000 120.395 120.300 0.159 0.000 2.660 543 Y HA 0.000 4.451 4.550 -0.165 0.000 0.201 543 Y CA 0.000 58.196 58.100 0.160 0.000 1.940 543 Y CB 0.000 38.592 38.460 0.219 0.000 1.050 543 Y HN 0.000 nan 8.280 nan 0.000 0.758