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 1n90_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 0.061 0.000 1.274 6 A CA 0.000 52.053 52.037 0.027 0.000 0.836 6 A CB 0.000 19.000 19.000 0.001 0.000 0.831 7 A N 0.558 123.413 122.820 0.059 0.000 2.014 7 A HA 0.053 4.273 4.320 -0.166 0.000 0.218 7 A C 1.533 179.196 177.584 0.131 0.000 1.163 7 A CA 1.716 53.822 52.037 0.116 0.000 0.652 7 A CB -0.509 18.535 19.000 0.075 0.000 0.808 7 A HN 0.619 nan 8.150 nan 0.000 0.449 8 E N -0.539 119.706 120.200 0.074 0.000 2.285 8 E HA -0.113 4.138 4.350 -0.166 0.000 0.194 8 E C 1.626 178.254 176.600 0.046 0.000 0.997 8 E CA 0.661 57.089 56.400 0.048 0.000 0.845 8 E CB 0.021 29.738 29.700 0.028 0.000 0.782 8 E HN 0.541 nan 8.360 nan 0.000 0.491 9 Q N -0.660 119.180 119.800 0.068 0.000 2.339 9 Q HA -0.048 4.192 4.340 -0.166 0.000 0.205 9 Q C 1.677 177.732 176.000 0.091 0.000 0.925 9 Q CA 0.530 56.368 55.803 0.059 0.000 0.898 9 Q CB -0.181 28.588 28.738 0.053 0.000 1.013 9 Q HN 0.354 nan 8.270 nan 0.000 0.504 10 Y N 2.298 122.593 120.300 -0.008 0.000 2.163 10 Y HA -0.137 4.313 4.550 -0.166 0.000 0.288 10 Y C 1.112 177.006 175.900 -0.009 0.000 1.136 10 Y CA 1.674 59.769 58.100 -0.009 0.000 1.147 10 Y CB 0.118 38.573 38.460 -0.008 0.000 0.987 10 Y HN 0.066 nan 8.280 nan 0.000 0.509 11 Q N -0.467 119.252 119.800 -0.135 0.000 2.217 11 Q HA 0.226 4.466 4.340 -0.166 0.000 0.226 11 Q C 1.327 177.260 176.000 -0.111 0.000 0.875 11 Q CA 0.283 55.955 55.803 -0.219 0.000 0.974 11 Q CB 0.286 28.952 28.738 -0.120 0.000 1.079 11 Q HN 0.546 nan 8.270 nan 0.000 0.463 12 G N -0.257 108.496 108.800 -0.078 0.000 3.088 12 G HA2 0.339 4.199 3.960 -0.166 0.000 0.217 12 G HA3 0.339 4.199 3.960 -0.166 0.000 0.217 12 G C 0.457 175.326 174.900 -0.051 0.000 1.159 12 G CA 0.121 45.193 45.100 -0.047 0.000 0.760 12 G HN 0.384 nan 8.290 nan 0.000 0.550 13 A N 0.260 123.037 122.820 -0.071 0.000 2.272 13 A HA 0.776 4.996 4.320 -0.166 0.000 0.275 13 A C 0.806 178.356 177.584 -0.058 0.000 1.096 13 A CA 0.216 52.217 52.037 -0.059 0.000 0.822 13 A CB 0.344 19.305 19.000 -0.065 0.000 1.088 13 A HN 0.873 nan 8.150 nan 0.000 0.495 14 A N 0.492 123.283 122.820 -0.048 0.000 2.407 14 A HA 0.491 4.711 4.320 -0.166 0.000 0.248 14 A C 0.828 178.382 177.584 -0.050 0.000 1.082 14 A CA 0.513 52.522 52.037 -0.046 0.000 0.785 14 A CB -0.170 18.806 19.000 -0.041 0.000 1.020 14 A HN 1.539 nan 8.150 nan 0.000 0.489 15 S N 1.167 116.838 115.700 -0.049 0.000 2.564 15 S HA 0.345 4.715 4.470 -0.166 0.000 0.278 15 S C 1.275 175.848 174.600 -0.045 0.000 1.333 15 S CA -0.041 58.130 58.200 -0.048 0.000 1.048 15 S CB 0.700 63.874 63.200 -0.044 0.000 0.900 15 S HN 1.505 nan 8.310 nan 0.000 0.505 16 A N 4.609 127.404 122.820 -0.042 0.000 2.216 16 A HA 0.191 4.412 4.320 -0.166 0.000 0.214 16 A C 0.729 178.291 177.584 -0.036 0.000 1.160 16 A CA 0.278 52.292 52.037 -0.037 0.000 0.725 16 A CB -0.455 18.526 19.000 -0.031 0.000 0.784 16 A HN 0.713 nan 8.150 nan 0.000 0.472 17 V N 1.702 121.594 119.914 -0.038 0.000 2.521 17 V HA 0.090 4.110 4.120 -0.166 0.000 0.286 17 V C -0.015 176.041 176.094 -0.063 0.000 1.034 17 V CA -0.391 61.887 62.300 -0.036 0.000 1.045 17 V CB 0.995 32.801 31.823 -0.029 0.000 0.974 17 V HN 0.449 nan 8.190 nan 0.000 0.480 18 D N 6.688 127.031 120.400 -0.096 0.000 2.316 18 D HA 0.262 4.803 4.640 -0.166 0.000 0.245 18 D C -1.428 174.759 176.300 -0.189 0.000 1.171 18 D CA -2.035 51.851 54.000 -0.191 0.000 0.856 18 D CB 1.819 42.399 40.800 -0.366 0.000 1.090 18 D HN 0.209 nan 8.370 nan 0.000 0.476 19 P HA -0.181 nan 4.420 nan 0.000 0.217 19 P C 0.897 178.145 177.300 -0.086 0.000 1.151 19 P CA 1.559 64.608 63.100 -0.086 0.000 0.849 19 P CB 0.159 31.817 31.700 -0.070 0.000 0.787 20 A N -1.265 121.462 122.820 -0.155 0.000 2.125 20 A HA -0.190 4.030 4.320 -0.166 0.000 0.219 20 A C 1.450 179.073 177.584 0.065 0.000 1.156 20 A CA 1.453 53.435 52.037 -0.092 0.000 0.671 20 A CB -1.167 17.754 19.000 -0.133 0.000 0.794 20 A HN 0.265 nan 8.150 nan 0.000 0.459 21 H N -1.527 117.535 119.070 -0.014 0.000 2.622 21 H HA 0.267 4.724 4.556 -0.166 0.000 0.269 21 H C -0.077 175.242 175.328 -0.015 0.000 0.977 21 H CA -0.358 55.682 56.048 -0.014 0.000 1.179 21 H CB -0.193 29.561 29.762 -0.014 0.000 1.458 21 H HN 0.173 nan 8.280 nan 0.000 0.531 22 V N 3.406 123.369 119.914 0.081 0.000 2.408 22 V HA 0.166 4.187 4.120 -0.166 0.000 0.267 22 V C 0.531 176.642 176.094 0.029 0.000 1.047 22 V CA -0.788 61.536 62.300 0.040 0.000 0.937 22 V CB 1.096 32.926 31.823 0.012 0.000 0.999 22 V HN 0.075 nan 8.190 nan 0.000 0.472 23 V N 3.006 122.933 119.914 0.022 0.000 2.472 23 V HA 0.607 4.628 4.120 -0.166 0.000 0.290 23 V C 0.106 176.201 176.094 0.001 0.000 1.037 23 V CA -1.048 61.259 62.300 0.012 0.000 0.908 23 V CB 1.350 33.178 31.823 0.007 0.000 0.985 23 V HN 0.879 nan 8.190 nan 0.000 0.454 24 R N 2.757 123.254 120.500 -0.004 0.000 2.298 24 R HA 0.440 4.680 4.340 -0.166 0.000 0.310 24 R C -0.299 175.991 176.300 -0.017 0.000 1.068 24 R CA -0.174 55.920 56.100 -0.010 0.000 0.957 24 R CB 0.858 31.151 30.300 -0.012 0.000 1.003 24 R HN 0.938 nan 8.270 nan 0.000 0.454 25 T N 4.099 118.641 114.554 -0.020 0.000 2.882 25 T HA 0.364 4.614 4.350 -0.166 0.000 0.287 25 T C -0.371 174.303 174.700 -0.043 0.000 0.992 25 T CA -0.430 61.651 62.100 -0.031 0.000 1.076 25 T CB 0.928 69.778 68.868 -0.029 0.000 0.961 25 T HN 0.735 nan 8.240 nan 0.000 0.490 26 N N -0.224 118.438 118.700 -0.062 0.000 3.891 26 N HA 0.290 4.930 4.740 -0.166 0.000 0.244 26 N C 0.072 175.528 175.510 -0.090 0.000 1.239 26 N CA 0.722 53.719 53.050 -0.089 0.000 0.697 26 N CB -0.253 38.193 38.487 -0.068 0.000 1.611 26 N HN 0.969 nan 8.380 nan 0.000 0.358 27 G N -1.162 107.576 108.800 -0.102 0.000 2.148 27 G HA2 0.356 4.216 3.960 -0.166 0.000 0.157 27 G HA3 0.356 4.216 3.960 -0.166 0.000 0.157 27 G C -0.017 174.811 174.900 -0.119 0.000 1.012 27 G CA 0.752 45.800 45.100 -0.086 0.000 0.677 27 G HN 1.091 nan 8.290 nan 0.000 0.506 28 A N 0.145 122.843 122.820 -0.204 0.000 2.302 28 A HA 0.820 5.041 4.320 -0.166 0.000 0.285 28 A C -2.044 175.409 177.584 -0.217 0.000 1.105 28 A CA -1.346 50.497 52.037 -0.323 0.000 0.816 28 A CB 0.467 19.004 19.000 -0.771 0.000 1.067 28 A HN 0.096 nan 8.150 nan 0.000 0.489 29 P HA 0.115 nan 4.420 nan 0.000 0.265 29 P C -0.846 176.543 177.300 0.149 0.000 1.222 29 P CA 0.063 63.180 63.100 0.028 0.000 0.767 29 P CB 0.285 32.023 31.700 0.064 0.000 0.801 30 D N 4.149 124.616 120.400 0.113 0.000 2.472 30 D HA 0.114 4.654 4.640 -0.166 0.000 0.237 30 D C 0.557 176.948 176.300 0.153 0.000 1.141 30 D CA 1.026 55.113 54.000 0.145 0.000 0.875 30 D CB 0.245 41.091 40.800 0.076 0.000 1.192 30 D HN 0.332 nan 8.370 nan 0.000 0.450 31 M N -1.061 118.624 119.600 0.141 0.000 2.322 31 M HA 0.325 4.705 4.480 -0.166 0.000 0.285 31 M C -0.239 176.102 176.300 0.069 0.000 1.119 31 M CA -0.989 54.377 55.300 0.111 0.000 0.953 31 M CB 1.949 34.644 32.600 0.158 0.000 1.701 31 M HN 0.206 nan 8.290 nan 0.000 0.479 32 S N 0.648 116.385 115.700 0.062 0.000 2.612 32 S HA 0.093 4.463 4.470 -0.166 0.000 0.253 32 S C 0.766 175.407 174.600 0.067 0.000 1.346 32 S CA 0.433 58.660 58.200 0.045 0.000 0.976 32 S CB 0.942 64.165 63.200 0.037 0.000 0.949 32 S HN 0.954 nan 8.310 nan 0.000 0.584 33 E N 0.402 120.631 120.200 0.050 0.000 2.072 33 E HA -0.162 4.088 4.350 -0.166 0.000 0.191 33 E C 2.166 178.830 176.600 0.106 0.000 0.985 33 E CA 1.394 57.840 56.400 0.077 0.000 0.801 33 E CB -0.298 29.426 29.700 0.040 0.000 0.750 33 E HN 0.831 nan 8.360 nan 0.000 0.452 34 S N -0.022 115.716 115.700 0.064 0.000 2.406 34 S HA -0.114 4.256 4.470 -0.166 0.000 0.228 34 S C 1.727 176.349 174.600 0.037 0.000 1.020 34 S CA 0.885 59.111 58.200 0.042 0.000 0.965 34 S CB -0.142 63.071 63.200 0.023 0.000 0.798 34 S HN 0.273 nan 8.310 nan 0.000 0.488 35 E N 0.270 120.504 120.200 0.057 0.000 2.046 35 E HA -0.024 4.227 4.350 -0.166 0.000 0.190 35 E C 1.734 178.365 176.600 0.052 0.000 0.982 35 E CA 1.158 57.586 56.400 0.046 0.000 0.800 35 E CB -0.295 29.444 29.700 0.065 0.000 0.756 35 E HN 0.633 nan 8.360 nan 0.000 0.449 36 F N 2.278 122.213 119.950 -0.025 0.000 2.171 36 F HA -0.146 4.281 4.527 -0.166 0.000 0.300 36 F C 1.794 177.573 175.800 -0.035 0.000 1.090 36 F CA 1.200 59.196 58.000 -0.007 0.000 1.293 36 F CB 0.050 39.030 39.000 -0.032 0.000 1.013 36 F HN -0.074 nan 8.300 nan 0.000 0.486 37 N N 0.393 119.098 118.700 0.008 0.000 2.250 37 N HA -0.155 4.485 4.740 -0.166 0.000 0.181 37 N C 1.893 177.300 175.510 -0.172 0.000 1.017 37 N CA 1.215 54.219 53.050 -0.077 0.000 0.866 37 N CB -0.523 37.984 38.487 0.032 0.000 0.985 37 N HN 0.514 nan 8.380 nan 0.000 0.429 38 E N 0.838 120.956 120.200 -0.137 0.000 2.051 38 E HA -0.114 4.136 4.350 -0.166 0.000 0.192 38 E C 1.736 178.189 176.600 -0.245 0.000 0.991 38 E CA 1.127 57.442 56.400 -0.143 0.000 0.799 38 E CB 0.023 29.668 29.700 -0.091 0.000 0.748 38 E HN 0.295 nan 8.360 nan 0.000 0.449 39 A N 1.416 124.020 122.820 -0.360 0.000 1.898 39 A HA -0.187 4.033 4.320 -0.166 0.000 0.216 39 A C 2.115 179.173 177.584 -0.877 0.000 1.181 39 A CA 1.631 53.328 52.037 -0.565 0.000 0.620 39 A CB -0.466 18.181 19.000 -0.588 0.000 0.819 39 A HN 0.202 nan 8.150 nan 0.000 0.442 40 K N -0.418 119.387 120.400 -0.992 0.000 2.147 40 K HA -0.219 4.001 4.320 -0.166 0.000 0.205 40 K C 2.246 178.746 176.600 -0.167 0.000 1.049 40 K CA 1.645 57.484 56.287 -0.747 0.000 0.936 40 K CB -0.145 32.048 32.500 -0.510 0.000 0.722 40 K HN 0.669 nan 8.250 nan 0.000 0.446 41 Q N 0.524 120.218 119.800 -0.176 0.000 2.123 41 Q HA -0.112 4.129 4.340 -0.166 0.000 0.199 41 Q C 1.956 177.917 176.000 -0.064 0.000 0.966 41 Q CA 1.139 56.909 55.803 -0.055 0.000 0.845 41 Q CB 0.035 28.724 28.738 -0.082 0.000 0.907 41 Q HN 0.404 nan 8.270 nan 0.000 0.439 42 I N 0.059 120.526 120.570 -0.173 0.000 2.353 42 I HA -0.238 3.832 4.170 -0.166 0.000 0.248 42 I C 2.144 178.110 176.117 -0.253 0.000 1.119 42 I CA 0.885 62.055 61.300 -0.216 0.000 1.417 42 I CB -0.323 37.513 38.000 -0.272 0.000 1.078 42 I HN 0.278 nan 8.210 nan 0.000 0.421 43 Y N 1.223 121.302 120.300 -0.367 0.000 2.145 43 Y HA -0.278 4.172 4.550 -0.166 0.000 0.286 43 Y C 2.128 177.800 175.900 -0.380 0.000 1.145 43 Y CA 1.824 59.680 58.100 -0.407 0.000 1.148 43 Y CB -0.336 37.846 38.460 -0.463 0.000 0.981 43 Y HN -0.019 nan 8.280 nan 0.000 0.507 44 F N -0.051 119.880 119.950 -0.031 0.000 2.456 44 F HA -0.086 4.341 4.527 -0.166 0.000 0.298 44 F C 2.371 178.118 175.800 -0.089 0.000 1.104 44 F CA 1.106 59.085 58.000 -0.035 0.000 1.435 44 F CB -0.283 38.737 39.000 0.033 0.000 1.078 44 F HN 0.112 nan 8.300 nan 0.000 0.546 45 Q N -0.403 119.411 119.800 0.024 0.000 2.123 45 Q HA -0.025 4.216 4.340 -0.166 0.000 0.196 45 Q C 2.072 178.035 176.000 -0.061 0.000 0.958 45 Q CA 0.876 56.678 55.803 -0.002 0.000 0.841 45 Q CB 0.151 28.876 28.738 -0.020 0.000 0.915 45 Q HN 0.262 nan 8.270 nan 0.000 0.455 46 R N -1.146 119.232 120.500 -0.203 0.000 2.195 46 R HA 0.153 4.394 4.340 -0.166 0.000 0.197 46 R C 1.927 178.046 176.300 -0.302 0.000 0.990 46 R CA 0.602 56.543 56.100 -0.265 0.000 1.048 46 R CB 0.080 30.024 30.300 -0.593 0.000 0.997 46 R HN 0.286 nan 8.270 nan 0.000 0.502 47 C N 0.243 119.227 119.300 -0.526 0.000 2.469 47 C HA 0.360 4.720 4.460 -0.166 0.000 0.309 47 C C 2.793 177.455 174.990 -0.546 0.000 1.385 47 C CA 0.247 58.908 59.018 -0.596 0.000 1.890 47 C CB -0.535 26.576 27.740 -1.047 0.000 2.245 47 C HN 0.451 nan 8.230 nan 0.000 0.530 48 A N 1.850 124.171 122.820 -0.831 0.000 1.940 48 A HA -0.095 4.125 4.320 -0.166 0.000 0.221 48 A C 2.308 179.852 177.584 -0.067 0.000 1.190 48 A CA 2.541 54.328 52.037 -0.416 0.000 0.647 48 A CB -1.494 17.332 19.000 -0.289 0.000 0.821 48 A HN 0.606 nan 8.150 nan 0.000 0.457 49 G N -1.055 107.733 108.800 -0.020 0.000 2.553 49 G HA2 -0.370 3.490 3.960 -0.166 0.000 0.218 49 G HA3 -0.370 3.490 3.960 -0.166 0.000 0.218 49 G C 1.638 176.575 174.900 0.063 0.000 1.195 49 G CA 1.506 46.652 45.100 0.076 0.000 0.779 49 G HN 0.568 nan 8.290 nan 0.000 0.577 50 C N -0.791 118.524 119.300 0.025 0.000 2.543 50 C HA 0.141 4.501 4.460 -0.166 0.000 0.281 50 C C 2.511 177.460 174.990 -0.068 0.000 1.276 50 C CA 0.734 59.726 59.018 -0.043 0.000 1.700 50 C CB -1.112 26.565 27.740 -0.105 0.000 2.093 50 C HN 0.526 nan 8.230 nan 0.000 0.488 51 H N 0.578 119.651 119.070 0.005 0.000 2.462 51 H HA 0.189 4.646 4.556 -0.166 0.000 0.292 51 H C 1.528 176.917 175.328 0.102 0.000 1.049 51 H CA 1.423 57.509 56.048 0.063 0.000 1.334 51 H CB -0.398 29.413 29.762 0.082 0.000 1.404 51 H HN 0.629 nan 8.280 nan 0.000 0.544 52 G N -0.304 108.602 108.800 0.177 0.000 2.756 52 G HA2 -0.255 3.605 3.960 -0.166 0.000 0.678 52 G HA3 -0.255 3.605 3.960 -0.166 0.000 0.678 52 G C 0.851 175.852 174.900 0.169 0.000 1.349 52 G CA -0.146 45.051 45.100 0.162 0.000 0.847 52 G HN 0.124 nan 8.290 nan 0.000 0.548 53 V N 0.288 120.259 119.914 0.095 0.000 2.453 53 V HA 0.000 4.020 4.120 -0.166 0.000 0.247 53 V C 2.441 178.490 176.094 -0.075 0.000 1.048 53 V CA 2.316 64.610 62.300 -0.009 0.000 1.049 53 V CB -0.461 31.163 31.823 -0.333 0.000 0.672 53 V HN 0.494 nan 8.190 nan 0.000 0.457 54 L N -0.554 120.652 121.223 -0.028 0.000 2.700 54 L HA 0.334 4.574 4.340 -0.166 0.000 0.234 54 L C 0.779 177.652 176.870 0.006 0.000 1.156 54 L CA -0.101 54.727 54.840 -0.021 0.000 0.946 54 L CB -0.129 41.953 42.059 0.039 0.000 1.216 54 L HN 0.278 nan 8.230 nan 0.000 0.493 55 R N 0.275 120.818 120.500 0.071 0.000 3.525 55 R HA -0.200 4.040 4.340 -0.166 0.000 0.276 55 R C 0.213 176.602 176.300 0.149 0.000 1.116 55 R CA 0.661 56.851 56.100 0.149 0.000 0.745 55 R CB -1.798 28.535 30.300 0.055 0.000 1.185 55 R HN 0.376 nan 8.270 nan 0.000 0.454 56 K N -1.067 119.412 120.400 0.132 0.000 2.592 56 K HA 0.144 4.364 4.320 -0.166 0.000 0.203 56 K C 1.387 178.129 176.600 0.236 0.000 1.070 56 K CA 0.403 56.753 56.287 0.105 0.000 1.062 56 K CB 1.353 33.786 32.500 -0.111 0.000 0.814 56 K HN 0.314 nan 8.250 nan 0.000 0.502 57 G N 0.599 109.529 108.800 0.217 0.000 2.744 57 G HA2 0.129 3.989 3.960 -0.166 0.000 0.211 57 G HA3 0.129 3.989 3.960 -0.166 0.000 0.211 57 G C 0.543 175.557 174.900 0.191 0.000 1.146 57 G CA 0.117 45.343 45.100 0.209 0.000 0.787 57 G HN 0.291 nan 8.290 nan 0.000 0.534 58 A N 0.301 123.147 122.820 0.043 0.000 2.256 58 A HA 0.684 4.905 4.320 -0.166 0.000 0.318 58 A C 0.857 178.450 177.584 0.015 0.000 1.103 58 A CA 0.232 52.210 52.037 -0.098 0.000 0.860 58 A CB 0.285 19.012 19.000 -0.454 0.000 1.182 58 A HN 0.423 nan 8.150 nan 0.000 0.501 59 T N -1.476 113.016 114.554 -0.103 0.000 2.726 59 T HA 0.556 4.806 4.350 -0.166 0.000 0.294 59 T C 0.904 175.609 174.700 0.009 0.000 1.013 59 T CA 0.459 62.536 62.100 -0.038 0.000 0.996 59 T CB 0.352 69.124 68.868 -0.160 0.000 1.016 59 T HN 2.634 nan 8.240 nan 0.000 0.529 60 G N 0.728 109.552 108.800 0.040 0.000 2.693 60 G HA2 -0.157 3.704 3.960 -0.166 0.000 0.226 60 G HA3 -0.157 3.704 3.960 -0.166 0.000 0.226 60 G C -0.687 174.258 174.900 0.075 0.000 1.354 60 G CA -0.354 44.778 45.100 0.054 0.000 0.873 60 G HN 0.977 nan 8.290 nan 0.000 0.562 61 K N 1.659 122.106 120.400 0.080 0.000 2.270 61 K HA 0.397 4.617 4.320 -0.166 0.000 0.276 61 K C -1.946 174.717 176.600 0.105 0.000 1.023 61 K CA -0.911 55.421 56.287 0.074 0.000 0.955 61 K CB 0.751 33.280 32.500 0.049 0.000 0.975 61 K HN 0.365 nan 8.250 nan 0.000 0.471 62 P HA 0.052 nan 4.420 nan 0.000 0.272 62 P C -0.154 177.201 177.300 0.092 0.000 1.230 62 P CA -0.145 63.016 63.100 0.103 0.000 0.788 62 P CB 0.491 32.219 31.700 0.046 0.000 0.949 63 L N 0.488 121.775 121.223 0.106 0.000 2.888 63 L HA 0.145 4.385 4.340 -0.166 0.000 0.237 63 L C 0.884 177.741 176.870 -0.022 0.000 1.288 63 L CA -0.229 54.633 54.840 0.038 0.000 1.110 63 L CB -1.243 40.821 42.059 0.008 0.000 1.441 63 L HN 0.399 nan 8.230 nan 0.000 0.474 64 T N -4.178 110.366 114.554 -0.018 0.000 2.904 64 T HA 0.249 4.499 4.350 -0.166 0.000 0.290 64 T C -1.733 172.937 174.700 -0.050 0.000 1.018 64 T CA -1.766 60.308 62.100 -0.044 0.000 1.075 64 T CB 1.485 70.334 68.868 -0.031 0.000 0.986 64 T HN -0.119 nan 8.240 nan 0.000 0.523 65 P HA -0.219 nan 4.420 nan 0.000 0.218 65 P C 1.388 178.653 177.300 -0.058 0.000 1.152 65 P CA 1.433 64.491 63.100 -0.070 0.000 0.857 65 P CB -0.010 31.645 31.700 -0.075 0.000 0.787 66 D N -0.846 119.526 120.400 -0.047 0.000 2.117 66 D HA -0.147 4.393 4.640 -0.166 0.000 0.198 66 D C 1.736 178.008 176.300 -0.047 0.000 0.982 66 D CA 1.291 55.265 54.000 -0.043 0.000 0.828 66 D CB -1.013 39.766 40.800 -0.034 0.000 0.967 66 D HN 0.157 nan 8.370 nan 0.000 0.464 67 I N 1.345 121.889 120.570 -0.043 0.000 2.339 67 I HA -0.156 3.914 4.170 -0.166 0.000 0.245 67 I C 2.716 178.795 176.117 -0.064 0.000 1.096 67 I CA 1.511 62.781 61.300 -0.051 0.000 1.408 67 I CB -0.785 37.197 38.000 -0.030 0.000 1.092 67 I HN 0.177 nan 8.210 nan 0.000 0.423 68 T N -1.611 112.915 114.554 -0.046 0.000 2.746 68 T HA -0.240 4.011 4.350 -0.166 0.000 0.267 68 T C 1.819 176.493 174.700 -0.044 0.000 1.039 68 T CA 1.283 63.361 62.100 -0.037 0.000 1.142 68 T CB -0.613 68.239 68.868 -0.027 0.000 0.866 68 T HN 0.369 nan 8.240 nan 0.000 0.444 69 Q N 0.531 120.299 119.800 -0.053 0.000 2.291 69 Q HA -0.069 4.171 4.340 -0.166 0.000 0.205 69 Q C 2.520 178.489 176.000 -0.053 0.000 0.970 69 Q CA 1.080 56.852 55.803 -0.052 0.000 0.876 69 Q CB -0.168 28.533 28.738 -0.062 0.000 0.935 69 Q HN 0.717 nan 8.270 nan 0.000 0.455 70 Q N 0.336 120.096 119.800 -0.067 0.000 2.083 70 Q HA -0.133 4.107 4.340 -0.166 0.000 0.198 70 Q C 1.913 177.847 176.000 -0.109 0.000 0.969 70 Q CA 0.762 56.518 55.803 -0.078 0.000 0.838 70 Q CB 0.271 28.959 28.738 -0.084 0.000 0.900 70 Q HN 0.164 nan 8.270 nan 0.000 0.436 71 R N 0.023 120.428 120.500 -0.160 0.000 2.075 71 R HA 0.049 4.289 4.340 -0.166 0.000 0.232 71 R C 0.997 177.258 176.300 -0.064 0.000 1.126 71 R CA 1.091 57.029 56.100 -0.270 0.000 0.963 71 R CB -0.868 29.187 30.300 -0.409 0.000 0.858 71 R HN 0.429 nan 8.270 nan 0.000 0.435 72 G N 0.227 109.021 108.800 -0.009 0.000 2.707 72 G HA2 -0.277 3.583 3.960 -0.166 0.000 0.686 72 G HA3 -0.277 3.583 3.960 -0.166 0.000 0.686 72 G C 0.302 175.253 174.900 0.086 0.000 1.315 72 G CA 0.132 45.255 45.100 0.038 0.000 0.832 72 G HN 0.212 nan 8.290 nan 0.000 0.573 73 Q N -0.362 119.479 119.800 0.069 0.000 2.002 73 Q HA -0.150 4.090 4.340 -0.166 0.000 0.204 73 Q C 2.722 178.779 176.000 0.096 0.000 0.988 73 Q CA 3.071 58.918 55.803 0.074 0.000 0.843 73 Q CB -0.218 28.553 28.738 0.054 0.000 0.908 73 Q HN 0.621 nan 8.270 nan 0.000 0.420 74 Q N -1.073 118.786 119.800 0.097 0.000 2.119 74 Q HA -0.166 4.074 4.340 -0.166 0.000 0.201 74 Q C 1.959 178.032 176.000 0.122 0.000 0.972 74 Q CA 1.495 57.355 55.803 0.095 0.000 0.847 74 Q CB -0.634 28.152 28.738 0.080 0.000 0.903 74 Q HN 0.563 nan 8.270 nan 0.000 0.433 75 Y N 1.437 121.764 120.300 0.046 0.000 2.097 75 Y HA -0.210 4.240 4.550 -0.166 0.000 0.282 75 Y C 2.093 178.031 175.900 0.063 0.000 1.152 75 Y CA 1.369 59.502 58.100 0.054 0.000 1.136 75 Y CB -0.425 38.060 38.460 0.041 0.000 0.975 75 Y HN -0.003 nan 8.280 nan 0.000 0.498 76 L N 0.041 121.461 121.223 0.328 0.000 2.012 76 L HA -0.254 3.987 4.340 -0.166 0.000 0.210 76 L C 2.446 179.373 176.870 0.094 0.000 1.073 76 L CA 1.973 56.947 54.840 0.223 0.000 0.748 76 L CB -0.653 41.507 42.059 0.170 0.000 0.891 76 L HN 0.293 nan 8.230 nan 0.000 0.431 77 E N -0.042 120.199 120.200 0.068 0.000 2.110 77 E HA -0.225 4.025 4.350 -0.166 0.000 0.193 77 E C 2.259 178.856 176.600 -0.005 0.000 0.988 77 E CA 1.180 57.596 56.400 0.027 0.000 0.804 77 E CB -0.136 29.581 29.700 0.029 0.000 0.745 77 E HN 0.525 nan 8.360 nan 0.000 0.458 78 A N 1.077 123.905 122.820 0.013 0.000 1.897 78 A HA -0.105 4.115 4.320 -0.166 0.000 0.215 78 A C 2.150 179.774 177.584 0.066 0.000 1.181 78 A CA 0.706 52.792 52.037 0.082 0.000 0.620 78 A CB -0.486 18.560 19.000 0.078 0.000 0.821 78 A HN 0.211 nan 8.150 nan 0.000 0.443 79 L N -0.343 120.846 121.223 -0.056 0.000 2.056 79 L HA -0.094 4.146 4.340 -0.166 0.000 0.207 79 L C 2.278 179.191 176.870 0.070 0.000 1.078 79 L CA 1.410 56.241 54.840 -0.014 0.000 0.749 79 L CB -0.200 41.846 42.059 -0.021 0.000 0.901 79 L HN 0.421 nan 8.230 nan 0.000 0.433 80 I N -1.167 119.444 120.570 0.069 0.000 2.315 80 I HA -0.259 3.811 4.170 -0.166 0.000 0.248 80 I C 2.221 178.390 176.117 0.087 0.000 1.117 80 I CA 1.440 62.819 61.300 0.131 0.000 1.404 80 I CB -0.509 37.535 38.000 0.074 0.000 1.071 80 I HN 0.244 nan 8.210 nan 0.000 0.419 81 T N -0.229 114.255 114.554 -0.117 0.000 2.777 81 T HA -0.157 4.093 4.350 -0.166 0.000 0.266 81 T C 1.378 175.761 174.700 -0.529 0.000 1.040 81 T CA 1.639 63.502 62.100 -0.395 0.000 1.141 81 T CB -0.212 68.209 68.868 -0.744 0.000 0.868 81 T HN 0.310 nan 8.240 nan 0.000 0.444 82 Y N 0.434 120.737 120.300 0.006 0.000 2.462 82 Y HA 0.452 4.902 4.550 -0.166 0.000 0.253 82 Y C 1.722 177.600 175.900 -0.037 0.000 1.095 82 Y CA -0.206 57.879 58.100 -0.026 0.000 1.283 82 Y CB -0.156 38.282 38.460 -0.038 0.000 1.138 82 Y HN 0.367 nan 8.280 nan 0.000 0.522 83 G N 0.898 109.754 108.800 0.094 0.000 2.645 83 G HA2 -0.071 3.789 3.960 -0.166 0.000 0.239 83 G HA3 -0.071 3.789 3.960 -0.166 0.000 0.239 83 G C -0.167 174.768 174.900 0.059 0.000 1.331 83 G CA -0.113 45.020 45.100 0.055 0.000 0.890 83 G HN 0.636 nan 8.290 nan 0.000 0.572 84 T N -2.940 111.632 114.554 0.031 0.000 2.868 84 T HA 0.772 5.022 4.350 -0.166 0.000 0.306 84 T C -1.802 172.897 174.700 -0.002 0.000 1.224 84 T CA -0.181 61.933 62.100 0.023 0.000 1.012 84 T CB 2.700 71.591 68.868 0.038 0.000 1.221 84 T HN 0.731 nan 8.240 nan 0.000 0.499 85 P HA 0.198 nan 4.420 nan 0.000 0.242 85 P C 0.636 177.922 177.300 -0.022 0.000 1.197 85 P CA 0.202 63.291 63.100 -0.018 0.000 0.765 85 P CB 0.052 31.743 31.700 -0.015 0.000 0.936 86 L N -0.562 120.651 121.223 -0.017 0.000 2.928 86 L HA 0.382 4.623 4.340 -0.166 0.000 0.236 86 L C 1.316 178.160 176.870 -0.044 0.000 1.290 86 L CA 0.281 55.105 54.840 -0.027 0.000 1.099 86 L CB -0.689 41.361 42.059 -0.015 0.000 1.437 86 L HN 0.092 nan 8.230 nan 0.000 0.493 87 G N 0.491 109.262 108.800 -0.049 0.000 2.176 87 G HA2 -0.314 3.546 3.960 -0.166 0.000 0.232 87 G HA3 -0.314 3.546 3.960 -0.166 0.000 0.232 87 G C 0.048 174.920 174.900 -0.047 0.000 0.986 87 G CA 0.051 45.111 45.100 -0.066 0.000 0.643 87 G HN 0.306 nan 8.290 nan 0.000 0.522 88 M N 3.408 123.001 119.600 -0.012 0.000 2.063 88 M HA 0.574 4.954 4.480 -0.166 0.000 0.348 88 M C -2.016 174.268 176.300 -0.025 0.000 1.180 88 M CA -3.159 52.166 55.300 0.042 0.000 1.059 88 M CB 0.951 33.615 32.600 0.106 0.000 1.544 88 M HN 0.046 nan 8.290 nan 0.000 0.447 89 P HA 0.135 nan 4.420 nan 0.000 0.272 89 P C -1.472 175.549 177.300 -0.466 0.000 1.230 89 P CA -0.128 62.748 63.100 -0.373 0.000 0.788 89 P CB 0.065 31.364 31.700 -0.668 0.000 0.949 90 N N 0.080 118.504 118.700 -0.459 0.000 2.426 90 N HA 0.225 4.865 4.740 -0.166 0.000 0.257 90 N C -0.122 175.126 175.510 -0.435 0.000 1.002 90 N CA -0.728 52.138 53.050 -0.306 0.000 0.942 90 N CB 0.467 38.867 38.487 -0.144 0.000 1.112 90 N HN 0.400 nan 8.380 nan 0.000 0.499 91 W N 1.514 122.767 121.300 -0.079 0.000 2.704 91 W HA 0.347 4.907 4.660 -0.166 0.000 0.266 91 W C 1.964 178.424 176.519 -0.099 0.000 1.266 91 W CA -0.093 57.205 57.345 -0.078 0.000 1.377 91 W CB 0.248 29.664 29.460 -0.073 0.000 1.082 91 W HN 0.756 nan 8.180 nan 0.000 0.608 92 G N -0.472 108.344 108.800 0.026 0.000 2.497 92 G HA2 -0.125 3.735 3.960 -0.166 0.000 0.210 92 G HA3 -0.125 3.735 3.960 -0.166 0.000 0.210 92 G C 1.560 176.410 174.900 -0.085 0.000 1.177 92 G CA 0.914 45.977 45.100 -0.062 0.000 0.822 92 G HN 0.062 nan 8.290 nan 0.000 0.550 93 S N 1.434 117.056 115.700 -0.130 0.000 2.365 93 S HA -0.209 4.161 4.470 -0.166 0.000 0.225 93 S C 2.740 177.318 174.600 -0.036 0.000 1.039 93 S CA 2.019 60.190 58.200 -0.049 0.000 1.033 93 S CB -0.397 62.810 63.200 0.013 0.000 0.887 93 S HN 0.619 nan 8.310 nan 0.000 0.447 94 S N 0.497 116.159 115.700 -0.064 0.000 2.428 94 S HA 0.203 4.573 4.470 -0.166 0.000 0.230 94 S C 1.617 176.199 174.600 -0.030 0.000 1.014 94 S CA 0.954 59.115 58.200 -0.066 0.000 0.957 94 S CB -0.546 62.577 63.200 -0.129 0.000 0.784 94 S HN 0.976 nan 8.310 nan 0.000 0.499 95 G N 0.712 109.506 108.800 -0.010 0.000 2.132 95 G HA2 -0.274 3.586 3.960 -0.166 0.000 0.228 95 G HA3 -0.274 3.586 3.960 -0.166 0.000 0.228 95 G C 0.407 175.330 174.900 0.039 0.000 1.000 95 G CA 0.535 45.641 45.100 0.010 0.000 0.693 95 G HN 0.521 nan 8.290 nan 0.000 0.515 96 E N -0.448 119.799 120.200 0.079 0.000 2.028 96 E HA 0.237 4.487 4.350 -0.166 0.000 0.190 96 E C 1.462 178.155 176.600 0.154 0.000 0.984 96 E CA 0.875 57.367 56.400 0.153 0.000 0.800 96 E CB -0.011 29.865 29.700 0.294 0.000 0.758 96 E HN 0.622 nan 8.360 nan 0.000 0.448 97 L N 0.428 121.752 121.223 0.168 0.000 2.334 97 L HA 0.378 4.618 4.340 -0.166 0.000 0.272 97 L C 0.134 177.025 176.870 0.035 0.000 1.020 97 L CA -0.940 53.943 54.840 0.073 0.000 0.812 97 L CB 1.768 43.847 42.059 0.034 0.000 1.264 97 L HN 0.049 nan 8.230 nan 0.000 0.439 98 S N 0.376 116.078 115.700 0.004 0.000 2.632 98 S HA 0.266 4.636 4.470 -0.166 0.000 0.271 98 S C 0.777 175.370 174.600 -0.012 0.000 1.260 98 S CA -0.782 57.416 58.200 -0.003 0.000 1.010 98 S CB 1.530 64.726 63.200 -0.006 0.000 0.965 98 S HN 0.508 nan 8.310 nan 0.000 0.534 99 K N 1.175 121.567 120.400 -0.012 0.000 2.160 99 K HA -0.143 4.077 4.320 -0.166 0.000 0.206 99 K C 1.711 178.304 176.600 -0.012 0.000 1.047 99 K CA 1.742 58.019 56.287 -0.016 0.000 0.930 99 K CB -0.428 32.066 32.500 -0.010 0.000 0.720 99 K HN 0.736 nan 8.250 nan 0.000 0.450 100 E N 0.582 120.776 120.200 -0.010 0.000 2.107 100 E HA -0.120 4.130 4.350 -0.166 0.000 0.191 100 E C 2.092 178.681 176.600 -0.018 0.000 0.982 100 E CA 0.957 57.352 56.400 -0.009 0.000 0.809 100 E CB -0.025 29.671 29.700 -0.007 0.000 0.756 100 E HN 0.337 nan 8.360 nan 0.000 0.459 101 Q N -0.026 119.755 119.800 -0.031 0.000 2.123 101 Q HA -0.013 4.228 4.340 -0.166 0.000 0.199 101 Q C 2.186 178.149 176.000 -0.062 0.000 0.966 101 Q CA 0.834 56.604 55.803 -0.055 0.000 0.845 101 Q CB -0.015 28.682 28.738 -0.068 0.000 0.907 101 Q HN 0.320 nan 8.270 nan 0.000 0.439 102 I N 0.368 120.910 120.570 -0.047 0.000 2.315 102 I HA -0.243 3.827 4.170 -0.166 0.000 0.248 102 I C 2.063 178.169 176.117 -0.018 0.000 1.117 102 I CA 1.060 62.334 61.300 -0.043 0.000 1.404 102 I CB -0.234 37.748 38.000 -0.030 0.000 1.071 102 I HN 0.184 nan 8.210 nan 0.000 0.419 103 T N 1.167 115.718 114.554 -0.006 0.000 2.788 103 T HA -0.110 4.140 4.350 -0.166 0.000 0.268 103 T C 1.950 176.667 174.700 0.028 0.000 1.044 103 T CA 1.152 63.261 62.100 0.016 0.000 1.139 103 T CB -0.203 68.675 68.868 0.017 0.000 0.867 103 T HN 0.249 nan 8.240 nan 0.000 0.454 104 L N 0.164 121.392 121.223 0.009 0.000 2.093 104 L HA -0.064 4.177 4.340 -0.166 0.000 0.208 104 L C 2.627 179.518 176.870 0.034 0.000 1.085 104 L CA 0.803 55.652 54.840 0.015 0.000 0.755 104 L CB -0.388 41.651 42.059 -0.033 0.000 0.904 104 L HN 0.259 nan 8.230 nan 0.000 0.435 105 M N -0.661 118.934 119.600 -0.007 0.000 2.132 105 M HA -0.123 4.257 4.480 -0.166 0.000 0.263 105 M C 2.554 178.911 176.300 0.096 0.000 1.065 105 M CA 1.814 57.124 55.300 0.017 0.000 1.122 105 M CB -1.383 31.172 32.600 -0.076 0.000 1.365 105 M HN 0.250 nan 8.290 nan 0.000 0.411 106 A N 0.254 123.114 122.820 0.066 0.000 1.933 106 A HA -0.178 4.043 4.320 -0.166 0.000 0.218 106 A C 2.279 179.922 177.584 0.099 0.000 1.175 106 A CA 1.615 53.698 52.037 0.076 0.000 0.628 106 A CB -0.487 18.552 19.000 0.064 0.000 0.814 106 A HN 0.503 nan 8.150 nan 0.000 0.444 107 K N -2.010 118.466 120.400 0.127 0.000 2.167 107 K HA -0.070 4.150 4.320 -0.166 0.000 0.203 107 K C 1.943 178.710 176.600 0.278 0.000 1.052 107 K CA 1.287 57.675 56.287 0.169 0.000 0.956 107 K CB -0.283 32.324 32.500 0.179 0.000 0.735 107 K HN 0.604 nan 8.250 nan 0.000 0.451 108 Y N 2.595 122.965 120.300 0.117 0.000 2.163 108 Y HA -0.149 4.301 4.550 -0.166 0.000 0.288 108 Y C 1.859 177.812 175.900 0.089 0.000 1.136 108 Y CA 1.367 59.524 58.100 0.096 0.000 1.147 108 Y CB -0.185 38.219 38.460 -0.093 0.000 0.987 108 Y HN 0.006 nan 8.280 nan 0.000 0.509 109 I N -1.253 119.295 120.570 -0.037 0.000 3.083 109 I HA -0.138 3.933 4.170 -0.166 0.000 0.273 109 I C 1.366 177.416 176.117 -0.112 0.000 1.297 109 I CA 1.141 62.348 61.300 -0.155 0.000 1.452 109 I CB -0.548 37.429 38.000 -0.040 0.000 1.078 109 I HN 0.306 nan 8.210 nan 0.000 0.484 110 Q N -0.006 119.765 119.800 -0.049 0.000 2.403 110 Q HA 0.128 4.368 4.340 -0.166 0.000 0.203 110 Q C -0.186 175.713 176.000 -0.169 0.000 0.932 110 Q CA 0.174 55.923 55.803 -0.089 0.000 0.945 110 Q CB 0.170 28.861 28.738 -0.077 0.000 1.045 110 Q HN 0.647 nan 8.270 nan 0.000 0.511 111 H N -0.644 118.341 119.070 -0.142 0.000 2.508 111 H HA 0.205 4.661 4.556 -0.166 0.000 0.344 111 H C -0.186 175.044 175.328 -0.163 0.000 1.192 111 H CA -0.291 55.683 56.048 -0.123 0.000 1.290 111 H CB 1.182 30.904 29.762 -0.067 0.000 1.571 111 H HN -0.129 nan 8.280 nan 0.000 0.555 112 T N 3.772 118.342 114.554 0.026 0.000 2.928 112 T HA 0.080 4.330 4.350 -0.166 0.000 0.305 112 T C -2.236 172.433 174.700 -0.050 0.000 1.035 112 T CA -0.928 61.157 62.100 -0.025 0.000 1.145 112 T CB 0.194 69.059 68.868 -0.006 0.000 0.963 112 T HN 0.372 nan 8.240 nan 0.000 0.545 113 P HA 0.227 nan 4.420 nan 0.000 0.266 113 P C -2.298 175.001 177.300 -0.002 0.000 1.215 113 P CA -1.088 61.940 63.100 -0.120 0.000 0.763 113 P CB -0.332 31.292 31.700 -0.127 0.000 0.806 114 P HA 0.029 nan 4.420 nan 0.000 0.267 114 P C -0.357 177.000 177.300 0.095 0.000 1.200 114 P CA 0.210 63.408 63.100 0.163 0.000 0.772 114 P CB 0.405 32.294 31.700 0.315 0.000 0.855 115 Q N 3.075 122.922 119.800 0.078 0.000 2.303 115 Q HA 0.339 4.580 4.340 -0.166 0.000 0.257 115 Q C -2.034 173.999 176.000 0.056 0.000 0.941 115 Q CA -1.496 54.347 55.803 0.066 0.000 0.931 115 Q CB 0.684 29.484 28.738 0.104 0.000 1.215 115 Q HN 0.370 nan 8.270 nan 0.000 0.437 116 P HA 0.309 nan 4.420 nan 0.000 0.279 116 P C -2.384 175.076 177.300 0.268 0.000 1.252 116 P CA -1.146 61.965 63.100 0.019 0.000 0.811 116 P CB 0.103 31.643 31.700 -0.266 0.000 1.035 117 P HA 0.148 nan 4.420 nan 0.000 0.274 117 P C -0.332 177.225 177.300 0.429 0.000 1.246 117 P CA -0.136 63.151 63.100 0.312 0.000 0.795 117 P CB 0.854 32.704 31.700 0.251 0.000 1.006 118 E N 0.012 120.388 120.200 0.294 0.000 2.351 118 E HA 0.182 4.432 4.350 -0.166 0.000 0.255 118 E C -0.734 176.042 176.600 0.292 0.000 1.188 118 E CA 0.081 56.612 56.400 0.217 0.000 0.940 118 E CB 0.637 30.399 29.700 0.103 0.000 1.094 118 E HN 0.578 nan 8.360 nan 0.000 0.474 119 W N 1.077 122.361 121.300 -0.027 0.000 2.409 119 W HA 0.388 4.948 4.660 -0.166 0.000 0.285 119 W C -0.631 175.861 176.519 -0.045 0.000 1.030 119 W CA -0.354 56.982 57.345 -0.015 0.000 1.330 119 W CB 0.874 30.330 29.460 -0.006 0.000 1.236 119 W HN 0.554 nan 8.180 nan 0.000 0.341 120 G N 1.956 110.655 108.800 -0.168 0.000 2.736 120 G HA2 0.264 4.125 3.960 -0.166 0.000 0.229 120 G HA3 0.264 4.125 3.960 -0.166 0.000 0.229 120 G C 0.372 175.154 174.900 -0.197 0.000 1.380 120 G CA -0.371 44.648 45.100 -0.134 0.000 1.040 120 G HN 0.307 nan 8.290 nan 0.000 0.568 121 M N 0.390 119.909 119.600 -0.135 0.000 2.117 121 M HA 0.064 4.445 4.480 -0.166 0.000 0.262 121 M C -0.418 175.799 176.300 -0.139 0.000 1.065 121 M CA 1.490 56.720 55.300 -0.117 0.000 1.114 121 M CB -1.060 31.488 32.600 -0.087 0.000 1.361 121 M HN 0.235 nan 8.290 nan 0.000 0.408 122 P HA -0.116 nan 4.420 nan 0.000 0.216 122 P C 0.957 178.116 177.300 -0.235 0.000 1.153 122 P CA 1.345 64.353 63.100 -0.152 0.000 0.848 122 P CB 0.011 31.625 31.700 -0.142 0.000 0.787 123 E N -1.454 118.482 120.200 -0.440 0.000 2.106 123 E HA -0.083 4.167 4.350 -0.166 0.000 0.192 123 E C 2.047 178.307 176.600 -0.567 0.000 0.984 123 E CA 1.128 57.054 56.400 -0.790 0.000 0.806 123 E CB -0.702 27.987 29.700 -1.686 0.000 0.750 123 E HN 0.212 nan 8.360 nan 0.000 0.458 124 M N -0.155 119.234 119.600 -0.351 0.000 2.132 124 M HA -0.117 4.263 4.480 -0.166 0.000 0.263 124 M C 2.089 178.444 176.300 0.092 0.000 1.065 124 M CA 1.428 56.733 55.300 0.009 0.000 1.122 124 M CB -0.088 32.532 32.600 0.032 0.000 1.365 124 M HN 0.013 nan 8.290 nan 0.000 0.411 125 R N -0.263 120.267 120.500 0.049 0.000 2.092 125 R HA -0.168 4.073 4.340 -0.166 0.000 0.231 125 R C 2.030 178.450 176.300 0.199 0.000 1.119 125 R CA 1.402 57.618 56.100 0.193 0.000 0.970 125 R CB -0.417 29.967 30.300 0.141 0.000 0.864 125 R HN 0.279 nan 8.270 nan 0.000 0.440 126 E N 1.230 121.470 120.200 0.066 0.000 2.118 126 E HA -0.171 4.079 4.350 -0.166 0.000 0.195 126 E C 1.725 178.386 176.600 0.101 0.000 0.992 126 E CA 2.036 58.464 56.400 0.045 0.000 0.804 126 E CB -0.038 29.642 29.700 -0.034 0.000 0.741 126 E HN 0.295 nan 8.360 nan 0.000 0.458 127 S N -1.224 114.577 115.700 0.169 0.000 2.501 127 S HA -0.016 4.354 4.470 -0.166 0.000 0.220 127 S C 0.506 175.255 174.600 0.249 0.000 0.997 127 S CA -0.179 58.155 58.200 0.223 0.000 0.919 127 S CB -0.517 62.887 63.200 0.340 0.000 0.778 127 S HN 0.409 nan 8.310 nan 0.000 0.523 128 W N 3.503 124.838 121.300 0.059 0.000 2.210 128 W HA 0.473 5.033 4.660 -0.166 0.000 0.330 128 W C -0.485 176.051 176.519 0.028 0.000 1.334 128 W CA -0.813 56.556 57.345 0.040 0.000 1.227 128 W CB 0.133 29.608 29.460 0.027 0.000 1.178 128 W HN 0.046 nan 8.180 nan 0.000 0.560 129 K N 4.803 125.046 120.400 -0.262 0.000 2.535 129 K HA 0.385 4.605 4.320 -0.166 0.000 0.251 129 K C -1.582 174.803 176.600 -0.358 0.000 0.942 129 K CA -1.007 55.061 56.287 -0.365 0.000 0.798 129 K CB 2.172 34.604 32.500 -0.115 0.000 1.267 129 K HN 0.111 nan 8.250 nan 0.000 0.434 130 V N 5.308 124.966 119.914 -0.426 0.000 2.304 130 V HA 0.145 4.166 4.120 -0.166 0.000 0.269 130 V C 1.173 177.193 176.094 -0.123 0.000 1.036 130 V CA -0.399 61.774 62.300 -0.212 0.000 0.840 130 V CB 0.492 32.184 31.823 -0.219 0.000 1.036 130 V HN 0.768 nan 8.190 nan 0.000 0.466 131 L N 4.132 125.322 121.223 -0.055 0.000 2.109 131 L HA 0.083 4.324 4.340 -0.166 0.000 0.207 131 L C 0.404 177.267 176.870 -0.011 0.000 1.086 131 L CA 1.103 55.926 54.840 -0.028 0.000 0.760 131 L CB 0.076 42.135 42.059 0.001 0.000 0.910 131 L HN 0.453 nan 8.230 nan 0.000 0.437 132 V N 0.428 120.345 119.914 0.005 0.000 2.498 132 V HA 0.168 4.189 4.120 -0.166 0.000 0.283 132 V C -0.323 175.787 176.094 0.026 0.000 1.015 132 V CA -1.114 61.199 62.300 0.022 0.000 0.867 132 V CB 1.444 33.296 31.823 0.048 0.000 1.025 132 V HN 0.118 nan 8.190 nan 0.000 0.441 133 K N 6.224 126.632 120.400 0.014 0.000 2.527 133 K HA 0.069 4.290 4.320 -0.166 0.000 0.278 133 K C -1.225 175.400 176.600 0.042 0.000 0.981 133 K CA -0.766 55.533 56.287 0.020 0.000 1.009 133 K CB 0.751 33.258 32.500 0.012 0.000 0.895 133 K HN 0.365 nan 8.250 nan 0.000 0.493 134 P HA -0.271 nan 4.420 nan 0.000 0.218 134 P C 0.749 178.087 177.300 0.063 0.000 1.146 134 P CA 1.541 64.677 63.100 0.060 0.000 0.813 134 P CB 0.144 31.869 31.700 0.040 0.000 0.778 135 E N 0.201 120.430 120.200 0.048 0.000 2.208 135 E HA -0.153 4.097 4.350 -0.166 0.000 0.193 135 E C 0.638 177.267 176.600 0.049 0.000 0.988 135 E CA 1.026 57.453 56.400 0.046 0.000 0.828 135 E CB -0.811 28.909 29.700 0.034 0.000 0.763 135 E HN 0.227 nan 8.360 nan 0.000 0.478 136 D N 0.896 121.325 120.400 0.048 0.000 2.339 136 D HA 0.094 4.634 4.640 -0.166 0.000 0.217 136 D C 0.186 176.525 176.300 0.065 0.000 1.050 136 D CA 0.086 54.115 54.000 0.048 0.000 0.856 136 D CB 0.113 40.935 40.800 0.036 0.000 0.922 136 D HN 0.113 nan 8.370 nan 0.000 0.518 137 R N 1.754 122.304 120.500 0.084 0.000 2.459 137 R HA 0.314 4.555 4.340 -0.166 0.000 0.281 137 R C -2.038 174.337 176.300 0.126 0.000 1.050 137 R CA -1.406 54.761 56.100 0.111 0.000 1.055 137 R CB 0.274 30.659 30.300 0.140 0.000 1.045 137 R HN -0.009 nan 8.270 nan 0.000 0.495 138 P HA -0.054 nan 4.420 nan 0.000 0.269 138 P C -0.657 176.780 177.300 0.227 0.000 1.211 138 P CA 0.181 63.376 63.100 0.158 0.000 0.781 138 P CB 0.670 32.469 31.700 0.166 0.000 0.877 139 K N 0.353 120.851 120.400 0.164 0.000 2.353 139 K HA 0.163 4.383 4.320 -0.166 0.000 0.195 139 K C 0.711 177.373 176.600 0.104 0.000 1.031 139 K CA 0.379 56.776 56.287 0.184 0.000 1.079 139 K CB 0.423 32.980 32.500 0.095 0.000 0.857 139 K HN 0.398 nan 8.250 nan 0.000 0.535 140 K N 0.454 120.808 120.400 -0.077 0.000 2.522 140 K HA 0.163 4.383 4.320 -0.166 0.000 0.275 140 K C -1.171 175.037 176.600 -0.653 0.000 1.006 140 K CA -0.798 55.167 56.287 -0.536 0.000 0.890 140 K CB 2.030 34.336 32.500 -0.324 0.000 1.475 140 K HN -0.148 nan 8.250 nan 0.000 0.441 141 Q N 2.184 121.361 119.800 -1.039 0.000 2.286 141 Q HA 0.086 4.326 4.340 -0.166 0.000 0.265 141 Q C -0.256 175.578 176.000 -0.276 0.000 1.080 141 Q CA 0.085 55.453 55.803 -0.726 0.000 0.906 141 Q CB 0.239 28.546 28.738 -0.718 0.000 1.227 141 Q HN 0.483 nan 8.270 nan 0.000 0.409 142 L N 4.299 125.458 121.223 -0.106 0.000 2.715 142 L HA 0.152 4.392 4.340 -0.166 0.000 0.238 142 L C -0.383 176.474 176.870 -0.022 0.000 1.212 142 L CA -0.172 54.640 54.840 -0.047 0.000 1.017 142 L CB -1.038 41.023 42.059 0.003 0.000 1.269 142 L HN 0.615 nan 8.230 nan 0.000 0.452 143 N N -3.718 114.962 118.700 -0.033 0.000 2.853 143 N HA 0.250 4.890 4.740 -0.166 0.000 0.258 143 N C -0.549 174.949 175.510 -0.019 0.000 1.444 143 N CA -0.816 52.229 53.050 -0.007 0.000 0.837 143 N CB 0.751 39.252 38.487 0.023 0.000 1.489 143 N HN -0.236 nan 8.380 nan 0.000 0.529 144 D N -0.284 120.115 120.400 -0.003 0.000 2.368 144 D HA 0.221 4.761 4.640 -0.166 0.000 0.218 144 D C -0.178 176.129 176.300 0.012 0.000 1.112 144 D CA -0.046 53.952 54.000 -0.004 0.000 0.834 144 D CB 0.021 40.820 40.800 -0.001 0.000 0.953 144 D HN 0.381 nan 8.370 nan 0.000 0.505 145 L N 1.071 122.309 121.223 0.025 0.000 2.456 145 L HA 0.039 4.279 4.340 -0.166 0.000 0.272 145 L C 0.839 177.737 176.870 0.047 0.000 1.189 145 L CA -0.058 54.808 54.840 0.043 0.000 0.846 145 L CB 0.570 42.664 42.059 0.059 0.000 1.111 145 L HN -0.188 nan 8.230 nan 0.000 0.475 146 D N 3.502 123.935 120.400 0.055 0.000 2.551 146 D HA 0.098 4.638 4.640 -0.166 0.000 0.223 146 D C 1.202 177.546 176.300 0.072 0.000 1.144 146 D CA 0.034 54.068 54.000 0.056 0.000 1.025 146 D CB 0.384 41.218 40.800 0.058 0.000 1.085 146 D HN 0.395 nan 8.370 nan 0.000 0.506 147 L N 2.840 124.113 121.223 0.084 0.000 2.043 147 L HA -0.147 4.094 4.340 -0.166 0.000 0.212 147 L C -0.470 176.459 176.870 0.098 0.000 1.075 147 L CA 1.235 56.136 54.840 0.102 0.000 0.752 147 L CB -1.553 40.592 42.059 0.143 0.000 0.891 147 L HN 0.311 nan 8.230 nan 0.000 0.432 148 P HA -0.156 nan 4.420 nan 0.000 0.218 148 P C 0.874 178.217 177.300 0.073 0.000 1.148 148 P CA 1.363 64.549 63.100 0.143 0.000 0.822 148 P CB -0.027 31.747 31.700 0.123 0.000 0.784 149 N N -1.424 117.299 118.700 0.040 0.000 2.279 149 N HA 0.072 4.713 4.740 -0.166 0.000 0.226 149 N C -0.326 175.204 175.510 0.032 0.000 1.126 149 N CA -0.145 52.913 53.050 0.014 0.000 0.846 149 N CB -0.471 38.061 38.487 0.075 0.000 1.050 149 N HN -0.091 nan 8.380 nan 0.000 0.502 150 L N 0.660 121.890 121.223 0.011 0.000 2.350 150 L HA 0.428 4.669 4.340 -0.166 0.000 0.275 150 L C -0.808 176.037 176.870 -0.042 0.000 1.099 150 L CA -0.041 54.840 54.840 0.068 0.000 0.808 150 L CB 0.285 42.384 42.059 0.066 0.000 1.149 150 L HN -0.018 nan 8.230 nan 0.000 0.442 151 F N 1.783 121.644 119.950 -0.150 0.000 2.458 151 F HA 0.367 4.794 4.527 -0.166 0.000 0.336 151 F C 0.472 176.221 175.800 -0.085 0.000 1.114 151 F CA -0.418 57.457 58.000 -0.207 0.000 0.987 151 F CB 1.860 40.578 39.000 -0.469 0.000 1.130 151 F HN 0.350 nan 8.300 nan 0.000 0.458 152 S N 3.449 119.227 115.700 0.129 0.000 2.404 152 S HA 0.603 4.973 4.470 -0.166 0.000 0.309 152 S C -0.777 173.906 174.600 0.139 0.000 1.076 152 S CA -0.481 57.800 58.200 0.135 0.000 1.095 152 S CB 0.021 63.305 63.200 0.141 0.000 0.972 152 S HN 0.364 nan 8.310 nan 0.000 0.484 153 V N 5.289 125.254 119.914 0.086 0.000 2.472 153 V HA 0.405 4.425 4.120 -0.166 0.000 0.290 153 V C 0.475 176.580 176.094 0.018 0.000 1.037 153 V CA -0.680 61.639 62.300 0.031 0.000 0.908 153 V CB 1.914 33.750 31.823 0.023 0.000 0.985 153 V HN 0.823 nan 8.190 nan 0.000 0.454 154 T N 6.476 121.014 114.554 -0.027 0.000 2.743 154 T HA 0.459 4.709 4.350 -0.166 0.000 0.293 154 T C 0.060 174.709 174.700 -0.086 0.000 0.945 154 T CA -0.161 61.908 62.100 -0.052 0.000 1.030 154 T CB 0.237 69.048 68.868 -0.096 0.000 0.912 154 T HN 0.403 nan 8.240 nan 0.000 0.483 155 L N 4.475 125.665 121.223 -0.056 0.000 2.407 155 L HA 0.401 4.641 4.340 -0.166 0.000 0.261 155 L C 1.903 178.728 176.870 -0.076 0.000 1.108 155 L CA -0.662 54.151 54.840 -0.046 0.000 0.995 155 L CB 0.004 42.061 42.059 -0.002 0.000 1.349 155 L HN 0.648 nan 8.230 nan 0.000 0.423 156 R N 1.306 121.725 120.500 -0.134 0.000 2.171 156 R HA -0.221 4.019 4.340 -0.166 0.000 0.232 156 R C 1.047 177.195 176.300 -0.253 0.000 1.116 156 R CA 2.616 58.589 56.100 -0.212 0.000 0.901 156 R CB 0.113 30.288 30.300 -0.208 0.000 0.850 156 R HN 0.568 nan 8.270 nan 0.000 0.431 157 D N -0.481 119.867 120.400 -0.087 0.000 2.350 157 D HA -0.064 4.477 4.640 -0.166 0.000 0.216 157 D C 1.279 177.680 176.300 0.168 0.000 0.968 157 D CA 1.121 55.151 54.000 0.049 0.000 0.894 157 D CB 0.002 40.912 40.800 0.183 0.000 0.909 157 D HN 0.446 nan 8.370 nan 0.000 0.520 158 A N -0.013 122.853 122.820 0.076 0.000 2.123 158 A HA 0.387 4.607 4.320 -0.166 0.000 0.214 158 A C 1.782 179.436 177.584 0.116 0.000 1.152 158 A CA 0.822 52.920 52.037 0.102 0.000 0.728 158 A CB -0.356 18.682 19.000 0.064 0.000 0.814 158 A HN 0.220 nan 8.150 nan 0.000 0.464 159 G N -0.573 108.269 108.800 0.070 0.000 2.298 159 G HA2 -0.203 3.657 3.960 -0.166 0.000 0.287 159 G HA3 -0.203 3.657 3.960 -0.166 0.000 0.287 159 G C -0.193 174.744 174.900 0.061 0.000 1.075 159 G CA 0.609 45.765 45.100 0.094 0.000 0.960 159 G HN 0.726 nan 8.290 nan 0.000 0.502 160 Q N -1.576 118.240 119.800 0.027 0.000 2.626 160 Q HA 0.770 5.011 4.340 -0.166 0.000 0.300 160 Q C -0.179 175.830 176.000 0.015 0.000 0.988 160 Q CA -0.928 54.893 55.803 0.030 0.000 0.761 160 Q CB 2.084 30.845 28.738 0.038 0.000 1.494 160 Q HN 0.826 nan 8.270 nan 0.000 0.439 161 I N -2.620 117.966 120.570 0.026 0.000 2.865 161 I HA 0.952 5.022 4.170 -0.166 0.000 0.302 161 I C -1.401 174.740 176.117 0.040 0.000 1.140 161 I CA -0.970 60.347 61.300 0.029 0.000 1.021 161 I CB 2.341 40.364 38.000 0.038 0.000 1.233 161 I HN 0.577 nan 8.210 nan 0.000 0.427 162 A N 5.499 128.346 122.820 0.045 0.000 2.355 162 A HA 0.839 5.059 4.320 -0.166 0.000 0.317 162 A C -0.955 176.669 177.584 0.067 0.000 1.094 162 A CA -0.637 51.431 52.037 0.053 0.000 0.764 162 A CB 1.161 20.191 19.000 0.050 0.000 1.230 162 A HN 0.769 nan 8.150 nan 0.000 0.448 163 L N 3.042 124.308 121.223 0.071 0.000 2.257 163 L HA 0.455 4.695 4.340 -0.166 0.000 0.290 163 L C -0.694 176.232 176.870 0.095 0.000 1.044 163 L CA -0.701 54.189 54.840 0.085 0.000 0.810 163 L CB 1.340 43.445 42.059 0.077 0.000 1.193 163 L HN 0.430 nan 8.230 nan 0.000 0.425 164 V N 2.399 122.383 119.914 0.117 0.000 2.483 164 V HA 0.189 4.209 4.120 -0.166 0.000 0.295 164 V C 0.094 176.285 176.094 0.163 0.000 1.035 164 V CA -0.711 61.667 62.300 0.129 0.000 0.896 164 V CB 2.014 33.912 31.823 0.126 0.000 0.986 164 V HN 0.676 nan 8.190 nan 0.000 0.447 165 D N 3.375 123.872 120.400 0.161 0.000 2.348 165 D HA 0.131 4.671 4.640 -0.166 0.000 0.253 165 D C 1.223 177.675 176.300 0.253 0.000 1.161 165 D CA 0.500 54.605 54.000 0.175 0.000 0.876 165 D CB 2.096 42.974 40.800 0.129 0.000 1.160 165 D HN 0.654 nan 8.370 nan 0.000 0.459 166 G N 4.161 113.142 108.800 0.301 0.000 2.491 166 G HA2 -0.293 3.567 3.960 -0.166 0.000 0.218 166 G HA3 -0.293 3.567 3.960 -0.166 0.000 0.218 166 G C 1.118 176.262 174.900 0.405 0.000 1.180 166 G CA 0.653 46.010 45.100 0.429 0.000 0.774 166 G HN 0.538 nan 8.290 nan 0.000 0.562 167 D N 0.288 120.834 120.400 0.243 0.000 2.120 167 D HA -0.065 4.475 4.640 -0.166 0.000 0.202 167 D C 3.015 179.380 176.300 0.108 0.000 0.972 167 D CA 1.526 55.623 54.000 0.160 0.000 0.837 167 D CB -0.374 40.493 40.800 0.111 0.000 0.989 167 D HN 0.456 nan 8.370 nan 0.000 0.469 168 S N -0.001 115.761 115.700 0.103 0.000 2.453 168 S HA -0.073 4.298 4.470 -0.166 0.000 0.231 168 S C 0.922 175.553 174.600 0.052 0.000 1.005 168 S CA 0.511 58.749 58.200 0.064 0.000 0.949 168 S CB 0.133 63.369 63.200 0.060 0.000 0.774 168 S HN -0.044 nan 8.310 nan 0.000 0.510 169 K N 0.287 120.746 120.400 0.099 0.000 3.230 169 K HA -0.096 4.124 4.320 -0.166 0.000 0.285 169 K C -0.783 175.851 176.600 0.057 0.000 1.196 169 K CA 0.934 57.260 56.287 0.064 0.000 0.838 169 K CB -1.936 30.516 32.500 -0.079 0.000 1.262 169 K HN 0.647 nan 8.250 nan 0.000 0.492 170 K N -0.028 120.421 120.400 0.081 0.000 2.267 170 K HA 0.493 4.713 4.320 -0.166 0.000 0.246 170 K C 0.064 176.709 176.600 0.075 0.000 0.954 170 K CA -0.948 55.376 56.287 0.061 0.000 0.824 170 K CB 1.558 34.085 32.500 0.045 0.000 1.167 170 K HN -0.015 nan 8.250 nan 0.000 0.431 171 I N 3.205 123.811 120.570 0.061 0.000 2.406 171 I HA -0.069 4.001 4.170 -0.166 0.000 0.293 171 I C 1.302 177.453 176.117 0.058 0.000 1.101 171 I CA -0.117 61.220 61.300 0.063 0.000 1.334 171 I CB 0.579 38.610 38.000 0.052 0.000 1.421 171 I HN 0.478 nan 8.210 nan 0.000 0.513 172 V N 5.291 125.245 119.914 0.066 0.000 2.453 172 V HA -0.095 3.925 4.120 -0.166 0.000 0.247 172 V C 0.695 176.821 176.094 0.054 0.000 1.048 172 V CA 1.483 63.819 62.300 0.061 0.000 1.049 172 V CB -0.578 31.287 31.823 0.069 0.000 0.672 172 V HN 0.755 nan 8.190 nan 0.000 0.457 173 K N -1.113 119.320 120.400 0.056 0.000 2.589 173 K HA 0.507 4.727 4.320 -0.166 0.000 0.265 173 K C -1.826 174.805 176.600 0.050 0.000 0.935 173 K CA -0.298 56.019 56.287 0.051 0.000 0.850 173 K CB 2.116 34.648 32.500 0.053 0.000 1.372 173 K HN -0.175 nan 8.250 nan 0.000 0.420 174 V N 5.098 125.040 119.914 0.046 0.000 2.495 174 V HA 0.621 4.641 4.120 -0.166 0.000 0.298 174 V C -0.365 175.755 176.094 0.044 0.000 1.031 174 V CA -0.663 61.663 62.300 0.044 0.000 0.871 174 V CB 1.425 33.272 31.823 0.041 0.000 0.988 174 V HN 0.661 nan 8.190 nan 0.000 0.432 175 I N 3.055 123.651 120.570 0.044 0.000 2.545 175 I HA 0.424 4.495 4.170 -0.166 0.000 0.292 175 I C -0.711 175.432 176.117 0.044 0.000 1.040 175 I CA -0.740 60.587 61.300 0.044 0.000 1.068 175 I CB 2.201 40.228 38.000 0.046 0.000 1.251 175 I HN 0.481 nan 8.210 nan 0.000 0.424 176 D N 4.298 124.726 120.400 0.045 0.000 2.389 176 D HA 0.383 4.923 4.640 -0.166 0.000 0.247 176 D C 0.303 176.632 176.300 0.049 0.000 1.128 176 D CA 0.386 54.416 54.000 0.050 0.000 0.884 176 D CB 1.379 42.209 40.800 0.050 0.000 1.194 176 D HN 0.706 nan 8.370 nan 0.000 0.441 177 T N -1.786 112.800 114.554 0.054 0.000 2.572 177 T HA 0.648 4.899 4.350 -0.166 0.000 0.274 177 T C 0.514 175.253 174.700 0.066 0.000 0.949 177 T CA -0.945 61.186 62.100 0.051 0.000 1.126 177 T CB 0.547 69.438 68.868 0.037 0.000 1.478 177 T HN 0.245 nan 8.240 nan 0.000 0.492 178 G N -0.731 108.106 108.800 0.060 0.000 2.580 178 G HA2 0.458 4.318 3.960 -0.166 0.000 0.278 178 G HA3 0.458 4.318 3.960 -0.166 0.000 0.278 178 G C -1.217 173.756 174.900 0.122 0.000 1.212 178 G CA -0.618 44.533 45.100 0.084 0.000 0.939 178 G HN 0.686 nan 8.290 nan 0.000 0.513 179 Y N 0.812 121.125 120.300 0.021 0.000 2.442 179 Y HA 0.340 4.790 4.550 -0.166 0.000 0.330 179 Y C 0.831 176.754 175.900 0.040 0.000 1.129 179 Y CA 0.264 58.383 58.100 0.032 0.000 1.365 179 Y CB 0.562 39.042 38.460 0.034 0.000 1.233 179 Y HN 1.280 nan 8.280 nan 0.000 0.529 180 A N 4.004 126.444 122.820 -0.633 0.000 2.362 180 A HA -0.170 4.050 4.320 -0.166 0.000 0.290 180 A C -0.038 177.445 177.584 -0.170 0.000 1.441 180 A CA 0.561 52.298 52.037 -0.499 0.000 0.743 180 A CB -2.534 16.106 19.000 -0.601 0.000 1.125 180 A HN 0.685 nan 8.150 nan 0.000 0.378 181 V N 1.878 121.725 119.914 -0.113 0.000 2.625 181 V HA -0.075 3.945 4.120 -0.166 0.000 0.305 181 V C 1.737 177.814 176.094 -0.028 0.000 1.055 181 V CA 1.596 63.874 62.300 -0.036 0.000 1.209 181 V CB 0.484 32.292 31.823 -0.024 0.000 0.877 181 V HN 0.842 nan 8.190 nan 0.000 0.489 182 H N 4.536 123.575 119.070 -0.052 0.000 2.370 182 H HA 0.352 4.808 4.556 -0.167 0.000 0.304 182 H C 0.575 175.924 175.328 0.034 0.000 1.055 182 H CA 1.416 57.450 56.048 -0.023 0.000 1.373 182 H CB 0.447 30.181 29.762 -0.047 0.000 1.423 182 H HN 0.693 nan 8.280 nan 0.000 0.533 183 I N -2.867 117.736 120.570 0.056 0.000 3.095 183 I HA 0.549 4.619 4.170 -0.166 0.000 0.310 183 I C -1.186 174.725 176.117 -0.343 0.000 1.196 183 I CA -1.015 60.197 61.300 -0.147 0.000 0.985 183 I CB 2.785 40.645 38.000 -0.234 0.000 1.250 183 I HN -0.232 nan 8.210 nan 0.000 0.446 184 S N 2.843 118.037 115.700 -0.844 0.000 2.482 184 S HA 0.701 5.071 4.470 -0.166 0.000 0.303 184 S C -0.633 173.592 174.600 -0.625 0.000 1.091 184 S CA -0.832 57.062 58.200 -0.509 0.000 1.057 184 S CB 1.461 64.547 63.200 -0.191 0.000 1.031 184 S HN 0.464 nan 8.310 nan 0.000 0.485 185 R N 1.566 121.878 120.500 -0.314 0.000 2.837 185 R HA 0.567 4.807 4.340 -0.166 0.000 0.271 185 R C -0.982 175.248 176.300 -0.117 0.000 0.993 185 R CA -0.823 55.141 56.100 -0.228 0.000 0.931 185 R CB 1.383 31.570 30.300 -0.188 0.000 1.206 185 R HN 0.484 nan 8.270 nan 0.000 0.474 186 M N 0.599 120.151 119.600 -0.080 0.000 2.537 186 M HA 0.326 4.706 4.480 -0.166 0.000 0.324 186 M C 0.546 176.825 176.300 -0.034 0.000 1.187 186 M CA -0.680 54.591 55.300 -0.048 0.000 0.993 186 M CB 1.766 34.334 32.600 -0.053 0.000 1.666 186 M HN 0.680 nan 8.290 nan 0.000 0.461 187 S N 0.764 116.460 115.700 -0.008 0.000 2.632 187 S HA 0.523 4.894 4.470 -0.166 0.000 0.267 187 S C 1.079 175.665 174.600 -0.024 0.000 1.276 187 S CA -0.157 58.047 58.200 0.008 0.000 0.998 187 S CB 0.833 64.077 63.200 0.073 0.000 0.953 187 S HN 0.731 nan 8.310 nan 0.000 0.547 188 A N 1.425 124.238 122.820 -0.012 0.000 2.019 188 A HA -0.025 4.195 4.320 -0.166 0.000 0.219 188 A C 2.296 179.860 177.584 -0.034 0.000 1.164 188 A CA 1.623 53.644 52.037 -0.028 0.000 0.644 188 A CB -1.422 17.586 19.000 0.015 0.000 0.805 188 A HN 1.269 nan 8.150 nan 0.000 0.449 189 S N -1.799 113.887 115.700 -0.023 0.000 2.522 189 S HA 0.312 4.682 4.470 -0.166 0.000 0.227 189 S C 1.551 176.129 174.600 -0.036 0.000 0.986 189 S CA 1.091 59.274 58.200 -0.027 0.000 0.929 189 S CB -0.509 62.649 63.200 -0.070 0.000 0.769 189 S HN 1.889 nan 8.310 nan 0.000 0.529 190 G N 1.870 110.637 108.800 -0.056 0.000 2.168 190 G HA2 -0.373 3.487 3.960 -0.166 0.000 0.263 190 G HA3 -0.373 3.487 3.960 -0.166 0.000 0.263 190 G C 0.797 175.633 174.900 -0.106 0.000 0.977 190 G CA 0.588 45.667 45.100 -0.035 0.000 0.659 190 G HN 0.635 nan 8.290 nan 0.000 0.533 191 R N -1.035 119.277 120.500 -0.314 0.000 2.105 191 R HA 0.255 4.496 4.340 -0.166 0.000 0.214 191 R C 0.365 176.271 176.300 -0.657 0.000 1.091 191 R CA 0.471 56.125 56.100 -0.744 0.000 1.007 191 R CB 0.109 29.549 30.300 -1.433 0.000 0.912 191 R HN 0.368 nan 8.270 nan 0.000 0.450 192 Y N 0.943 121.109 120.300 -0.224 0.000 2.361 192 Y HA 0.365 4.815 4.550 -0.167 0.000 0.332 192 Y C -0.087 175.757 175.900 -0.094 0.000 1.101 192 Y CA -0.864 57.148 58.100 -0.145 0.000 1.137 192 Y CB 1.536 39.914 38.460 -0.135 0.000 1.207 192 Y HN -0.019 nan 8.280 nan 0.000 0.463 193 L N 5.191 126.473 121.223 0.099 0.000 2.307 193 L HA 0.578 4.818 4.340 -0.166 0.000 0.284 193 L C -1.567 175.320 176.870 0.029 0.000 1.023 193 L CA -0.761 54.100 54.840 0.037 0.000 0.810 193 L CB 1.141 43.218 42.059 0.029 0.000 1.231 193 L HN 0.666 nan 8.230 nan 0.000 0.423 194 L N 5.941 127.153 121.223 -0.019 0.000 2.341 194 L HA 0.611 4.852 4.340 -0.166 0.000 0.278 194 L C -0.363 176.466 176.870 -0.068 0.000 1.005 194 L CA -0.685 54.132 54.840 -0.039 0.000 0.818 194 L CB 1.973 43.996 42.059 -0.060 0.000 1.259 194 L HN 0.453 nan 8.230 nan 0.000 0.418 195 V N 1.930 121.817 119.914 -0.045 0.000 2.823 195 V HA 0.708 4.728 4.120 -0.166 0.000 0.312 195 V C -0.891 175.181 176.094 -0.037 0.000 1.072 195 V CA -0.680 61.590 62.300 -0.050 0.000 0.937 195 V CB 2.201 34.014 31.823 -0.017 0.000 1.013 195 V HN 0.697 nan 8.190 nan 0.000 0.430 196 I N 2.657 123.202 120.570 -0.041 0.000 2.569 196 I HA 0.845 4.915 4.170 -0.166 0.000 0.290 196 I C 0.375 176.486 176.117 -0.011 0.000 1.088 196 I CA -0.339 60.942 61.300 -0.031 0.000 1.047 196 I CB 1.815 39.782 38.000 -0.055 0.000 1.237 196 I HN 1.034 nan 8.210 nan 0.000 0.421 197 G N 5.039 113.838 108.800 -0.002 0.000 2.477 197 G HA2 0.297 4.158 3.960 -0.166 0.000 0.304 197 G HA3 0.297 4.158 3.960 -0.166 0.000 0.304 197 G C 0.640 175.544 174.900 0.007 0.000 1.175 197 G CA -0.759 44.351 45.100 0.016 0.000 0.907 197 G HN 0.870 nan 8.290 nan 0.000 0.509 198 R N -0.510 120.011 120.500 0.034 0.000 2.249 198 R HA -0.092 4.149 4.340 -0.166 0.000 0.230 198 R C 0.761 177.064 176.300 0.005 0.000 1.121 198 R CA 1.694 57.795 56.100 0.002 0.000 0.997 198 R CB -0.161 30.181 30.300 0.070 0.000 0.867 198 R HN 0.468 nan 8.270 nan 0.000 0.465 199 D N 0.407 120.830 120.400 0.039 0.000 2.319 199 D HA 0.111 4.651 4.640 -0.166 0.000 0.230 199 D C 0.750 177.006 176.300 -0.073 0.000 1.094 199 D CA 0.439 54.443 54.000 0.006 0.000 0.856 199 D CB 0.499 41.330 40.800 0.051 0.000 0.915 199 D HN 0.335 nan 8.370 nan 0.000 0.517 200 A N 0.109 122.884 122.820 -0.076 0.000 2.979 200 A HA -0.302 3.918 4.320 -0.166 0.000 0.260 200 A C 0.741 178.276 177.584 -0.082 0.000 1.282 200 A CA 0.987 52.959 52.037 -0.109 0.000 0.971 200 A CB -2.429 16.456 19.000 -0.192 0.000 1.124 200 A HN 0.513 nan 8.150 nan 0.000 0.826 201 R N 0.407 120.885 120.500 -0.038 0.000 2.202 201 R HA 0.624 4.864 4.340 -0.166 0.000 0.334 201 R C -0.234 176.073 176.300 0.011 0.000 1.036 201 R CA -0.499 55.603 56.100 0.003 0.000 0.878 201 R CB 0.203 30.518 30.300 0.027 0.000 1.067 201 R HN 0.510 nan 8.270 nan 0.000 0.457 202 I N 3.328 123.911 120.570 0.021 0.000 2.488 202 I HA 0.261 4.332 4.170 -0.166 0.000 0.299 202 I C -0.156 175.979 176.117 0.031 0.000 0.984 202 I CA -0.499 60.808 61.300 0.012 0.000 1.250 202 I CB 1.702 39.702 38.000 -0.000 0.000 1.389 202 I HN 0.529 nan 8.210 nan 0.000 0.488 203 D N 6.212 126.623 120.400 0.019 0.000 2.863 203 D HA 0.346 4.886 4.640 -0.166 0.000 0.245 203 D C -1.059 175.253 176.300 0.021 0.000 1.211 203 D CA -0.385 53.633 54.000 0.030 0.000 0.888 203 D CB 2.820 43.641 40.800 0.035 0.000 1.483 203 D HN 0.384 nan 8.370 nan 0.000 0.533 204 M N 3.518 123.134 119.600 0.026 0.000 2.205 204 M HA 0.471 4.852 4.480 -0.166 0.000 0.344 204 M C -1.390 174.956 176.300 0.077 0.000 1.085 204 M CA -0.413 54.900 55.300 0.022 0.000 1.001 204 M CB 0.972 33.542 32.600 -0.049 0.000 1.626 204 M HN 0.296 nan 8.290 nan 0.000 0.442 205 I N 3.819 124.461 120.570 0.121 0.000 2.418 205 I HA 0.267 4.337 4.170 -0.166 0.000 0.287 205 I C -0.770 175.450 176.117 0.172 0.000 1.008 205 I CA -0.810 60.568 61.300 0.130 0.000 1.104 205 I CB 1.746 39.794 38.000 0.080 0.000 1.264 205 I HN 0.559 nan 8.210 nan 0.000 0.438 206 D N 6.461 126.952 120.400 0.151 0.000 2.316 206 D HA 0.239 4.779 4.640 -0.166 0.000 0.245 206 D C 0.626 176.919 176.300 -0.012 0.000 1.171 206 D CA 0.008 54.007 54.000 -0.001 0.000 0.856 206 D CB 1.340 42.177 40.800 0.061 0.000 1.090 206 D HN 0.437 nan 8.370 nan 0.000 0.476 207 L N 2.870 124.045 121.223 -0.079 0.000 2.591 207 L HA 0.087 4.327 4.340 -0.166 0.000 0.228 207 L C 1.107 178.115 176.870 0.230 0.000 1.133 207 L CA -0.132 54.745 54.840 0.061 0.000 0.880 207 L CB 0.111 42.203 42.059 0.054 0.000 1.033 207 L HN 0.470 nan 8.230 nan 0.000 0.450 208 W N 0.752 121.994 121.300 -0.096 0.000 3.077 208 W HA 0.300 4.860 4.660 -0.166 0.000 0.266 208 W C 1.405 177.902 176.519 -0.035 0.000 1.300 208 W CA -1.008 56.295 57.345 -0.071 0.000 1.586 208 W CB -0.503 28.895 29.460 -0.104 0.000 1.103 208 W HN -0.055 nan 8.180 nan 0.000 0.652 209 A N 0.991 123.923 122.820 0.186 0.000 2.386 209 A HA 0.102 4.322 4.320 -0.166 0.000 0.246 209 A C 1.712 179.347 177.584 0.085 0.000 1.089 209 A CA 0.014 52.123 52.037 0.119 0.000 0.790 209 A CB 0.558 19.616 19.000 0.096 0.000 1.042 209 A HN 0.020 nan 8.150 nan 0.000 0.497 210 K N 0.185 120.621 120.400 0.061 0.000 2.089 210 K HA -0.121 4.099 4.320 -0.166 0.000 0.210 210 K C 0.210 176.838 176.600 0.046 0.000 1.048 210 K CA 1.490 57.803 56.287 0.043 0.000 0.926 210 K CB -0.042 32.478 32.500 0.034 0.000 0.714 210 K HN 0.738 nan 8.250 nan 0.000 0.448 211 E N 0.688 120.919 120.200 0.052 0.000 2.218 211 E HA 0.222 4.472 4.350 -0.166 0.000 0.263 211 E C -2.612 174.024 176.600 0.061 0.000 0.879 211 E CA -2.360 54.072 56.400 0.052 0.000 0.762 211 E CB 2.325 32.052 29.700 0.045 0.000 1.166 211 E HN -0.065 nan 8.360 nan 0.000 0.415 212 P HA -0.088 nan 4.420 nan 0.000 0.258 212 P C -0.429 176.910 177.300 0.064 0.000 1.172 212 P CA 0.506 63.647 63.100 0.069 0.000 0.762 212 P CB 0.146 31.886 31.700 0.068 0.000 0.764 213 T N 0.151 114.747 114.554 0.069 0.000 2.883 213 T HA 0.409 4.659 4.350 -0.166 0.000 0.301 213 T C -0.356 174.389 174.700 0.075 0.000 1.158 213 T CA -1.243 60.897 62.100 0.066 0.000 1.007 213 T CB 1.439 70.342 68.868 0.059 0.000 1.186 213 T HN 0.098 nan 8.240 nan 0.000 0.499 214 K N 1.310 121.749 120.400 0.065 0.000 2.416 214 K HA 0.325 4.546 4.320 -0.166 0.000 0.283 214 K C 1.201 177.841 176.600 0.065 0.000 1.037 214 K CA -0.070 56.256 56.287 0.065 0.000 0.995 214 K CB 0.901 33.432 32.500 0.052 0.000 0.938 214 K HN 0.558 nan 8.250 nan 0.000 0.475 215 V N -0.784 119.174 119.914 0.074 0.000 3.570 215 V HA 0.410 4.430 4.120 -0.166 0.000 0.257 215 V C 0.331 176.449 176.094 0.040 0.000 1.272 215 V CA 0.233 62.572 62.300 0.066 0.000 1.079 215 V CB 0.218 32.104 31.823 0.104 0.000 0.829 215 V HN 0.668 nan 8.190 nan 0.000 0.454 216 A N 0.773 123.619 122.820 0.044 0.000 2.610 216 A HA 0.830 5.051 4.320 -0.166 0.000 0.291 216 A C -1.044 176.589 177.584 0.082 0.000 1.086 216 A CA -0.042 52.035 52.037 0.066 0.000 0.677 216 A CB 1.699 20.757 19.000 0.097 0.000 1.278 216 A HN 0.714 nan 8.150 nan 0.000 0.414 217 E N 0.203 120.480 120.200 0.130 0.000 2.390 217 E HA 0.790 5.040 4.350 -0.166 0.000 0.280 217 E C -1.707 175.024 176.600 0.219 0.000 0.992 217 E CA -0.666 55.814 56.400 0.132 0.000 0.790 217 E CB 1.772 31.526 29.700 0.089 0.000 1.248 217 E HN 1.081 nan 8.360 nan 0.000 0.447 218 I N 0.410 121.089 120.570 0.181 0.000 2.947 218 I HA 0.367 4.438 4.170 -0.166 0.000 0.301 218 I C -2.048 174.166 176.117 0.163 0.000 1.453 218 I CA -0.752 60.680 61.300 0.219 0.000 0.984 218 I CB 2.239 40.363 38.000 0.208 0.000 1.333 218 I HN 0.661 nan 8.210 nan 0.000 0.475 219 K N 5.727 126.264 120.400 0.228 0.000 2.307 219 K HA 0.471 4.691 4.320 -0.166 0.000 0.263 219 K C 0.022 176.764 176.600 0.237 0.000 0.973 219 K CA -0.530 55.853 56.287 0.160 0.000 0.846 219 K CB 1.109 33.715 32.500 0.177 0.000 1.100 219 K HN 0.580 nan 8.250 nan 0.000 0.438 220 I N 0.325 120.913 120.570 0.030 0.000 3.904 220 I HA 0.445 4.515 4.170 -0.166 0.000 0.333 220 I C 0.360 176.415 176.117 -0.103 0.000 1.361 220 I CA -0.273 61.069 61.300 0.071 0.000 1.116 220 I CB 0.912 38.934 38.000 0.037 0.000 1.028 220 I HN 0.625 nan 8.210 nan 0.000 0.398 221 G N 0.182 108.621 108.800 -0.602 0.000 2.323 221 G HA2 0.296 4.157 3.960 -0.166 0.000 0.291 221 G HA3 0.296 4.157 3.960 -0.166 0.000 0.291 221 G C -0.548 173.895 174.900 -0.760 0.000 1.278 221 G CA -0.453 44.284 45.100 -0.606 0.000 0.860 221 G HN -0.052 nan 8.290 nan 0.000 0.504 222 I N 0.225 120.608 120.570 -0.312 0.000 3.265 222 I HA 0.348 4.418 4.170 -0.166 0.000 0.282 222 I C 0.730 176.814 176.117 -0.055 0.000 1.207 222 I CA 0.763 61.950 61.300 -0.189 0.000 1.449 222 I CB 0.536 38.591 38.000 0.091 0.000 1.121 222 I HN 0.566 nan 8.210 nan 0.000 0.442 223 E N 0.181 120.403 120.200 0.037 0.000 2.304 223 E HA 0.720 4.970 4.350 -0.166 0.000 0.277 223 E C -1.379 175.230 176.600 0.016 0.000 0.898 223 E CA -0.637 55.799 56.400 0.060 0.000 0.764 223 E CB 1.842 31.662 29.700 0.201 0.000 1.216 223 E HN 0.073 nan 8.360 nan 0.000 0.419 224 A N 3.214 125.960 122.820 -0.123 0.000 2.567 224 A HA 0.752 4.973 4.320 -0.166 0.000 0.289 224 A C -0.407 176.958 177.584 -0.366 0.000 1.177 224 A CA -0.558 51.366 52.037 -0.187 0.000 0.694 224 A CB 1.612 20.550 19.000 -0.104 0.000 1.292 224 A HN 0.593 nan 8.150 nan 0.000 0.425 225 R N -0.964 119.340 120.500 -0.328 0.000 2.709 225 R HA 0.241 4.481 4.340 -0.166 0.000 0.200 225 R C 0.213 176.402 176.300 -0.185 0.000 0.974 225 R CA 0.681 56.554 56.100 -0.377 0.000 1.416 225 R CB 0.260 30.191 30.300 -0.614 0.000 1.709 225 R HN 0.635 nan 8.270 nan 0.000 0.546 226 S N 0.474 116.088 115.700 -0.143 0.000 2.566 226 S HA 0.738 5.108 4.470 -0.166 0.000 0.298 226 S C -1.185 173.333 174.600 -0.136 0.000 1.083 226 S CA -0.499 57.625 58.200 -0.126 0.000 0.978 226 S CB 1.798 64.923 63.200 -0.125 0.000 1.073 226 S HN -0.014 nan 8.310 nan 0.000 0.491 227 V N 2.260 122.079 119.914 -0.159 0.000 3.178 227 V HA 0.925 4.945 4.120 -0.166 0.000 0.302 227 V C -1.770 174.202 176.094 -0.205 0.000 1.262 227 V CA -0.355 61.839 62.300 -0.177 0.000 1.030 227 V CB 2.300 34.040 31.823 -0.138 0.000 1.074 227 V HN 1.031 nan 8.190 nan 0.000 0.438 228 E N 2.205 122.262 120.200 -0.240 0.000 2.396 228 E HA 0.665 4.916 4.350 -0.166 0.000 0.280 228 E C -1.857 174.657 176.600 -0.143 0.000 1.065 228 E CA -0.136 56.145 56.400 -0.198 0.000 0.831 228 E CB 2.187 31.743 29.700 -0.240 0.000 1.272 228 E HN 0.911 nan 8.360 nan 0.000 0.443 229 S N 0.893 116.612 115.700 0.032 0.000 2.536 229 S HA 0.594 4.964 4.470 -0.166 0.000 0.298 229 S C -0.956 173.825 174.600 0.302 0.000 1.083 229 S CA -0.171 58.112 58.200 0.139 0.000 0.995 229 S CB 0.758 63.982 63.200 0.040 0.000 1.058 229 S HN 0.763 nan 8.310 nan 0.000 0.488 230 S N 3.430 119.275 115.700 0.241 0.000 2.571 230 S HA 0.186 4.556 4.470 -0.166 0.000 0.297 230 S C 0.265 174.918 174.600 0.088 0.000 1.234 230 S CA -0.164 58.036 58.200 -0.000 0.000 1.120 230 S CB 0.020 63.027 63.200 -0.322 0.000 0.923 230 S HN 0.750 nan 8.310 nan 0.000 0.504 231 K N 1.540 121.996 120.400 0.093 0.000 2.399 231 K HA 0.205 4.426 4.320 -0.166 0.000 0.204 231 K C -0.289 176.377 176.600 0.110 0.000 1.023 231 K CA -0.318 56.005 56.287 0.059 0.000 1.127 231 K CB 0.208 32.677 32.500 -0.052 0.000 0.856 231 K HN 0.642 nan 8.250 nan 0.000 0.514 232 F N 2.771 122.748 119.950 0.045 0.000 2.418 232 F HA 0.127 4.553 4.527 -0.168 0.000 0.341 232 F C 0.591 176.511 175.800 0.200 0.000 1.120 232 F CA -0.817 57.220 58.000 0.062 0.000 1.232 232 F CB 0.604 39.571 39.000 -0.055 0.000 1.175 232 F HN -0.253 nan 8.300 nan 0.000 0.569 233 K N 3.191 123.160 120.400 -0.717 0.000 2.472 233 K HA 0.297 4.517 4.320 -0.166 0.000 0.280 233 K C 0.848 177.388 176.600 -0.099 0.000 1.028 233 K CA 1.171 57.220 56.287 -0.396 0.000 1.045 233 K CB -0.209 31.997 32.500 -0.490 0.000 0.902 233 K HN 0.993 nan 8.250 nan 0.000 0.478 234 G N 3.652 112.446 108.800 -0.010 0.000 2.157 234 G HA2 -0.263 3.597 3.960 -0.166 0.000 0.239 234 G HA3 -0.263 3.597 3.960 -0.166 0.000 0.239 234 G C -0.108 174.693 174.900 -0.165 0.000 0.982 234 G CA 0.203 45.267 45.100 -0.059 0.000 0.650 234 G HN 0.688 nan 8.290 nan 0.000 0.527 235 Y N 1.008 121.343 120.300 0.057 0.000 2.715 235 Y HA 0.350 4.800 4.550 -0.166 0.000 0.255 235 Y C 0.923 176.809 175.900 -0.023 0.000 1.139 235 Y CA -0.822 57.314 58.100 0.060 0.000 1.151 235 Y CB 0.516 39.113 38.460 0.230 0.000 1.201 235 Y HN 0.307 nan 8.280 nan 0.000 0.556 236 E N 1.655 121.890 120.200 0.057 0.000 2.498 236 E HA -0.071 4.179 4.350 -0.166 0.000 0.252 236 E C -0.395 176.190 176.600 -0.025 0.000 1.025 236 E CA 0.674 57.086 56.400 0.019 0.000 0.938 236 E CB 0.141 29.844 29.700 0.005 0.000 0.947 236 E HN 0.380 nan 8.360 nan 0.000 0.478 237 D N 2.082 122.467 120.400 -0.026 0.000 3.012 237 D HA -0.218 4.322 4.640 -0.166 0.000 0.222 237 D C 0.826 177.032 176.300 -0.157 0.000 1.167 237 D CA 0.560 54.520 54.000 -0.066 0.000 0.854 237 D CB -0.478 40.302 40.800 -0.033 0.000 1.107 237 D HN 0.408 nan 8.370 nan 0.000 0.421 238 R N -0.960 119.420 120.500 -0.200 0.000 2.055 238 R HA 0.068 4.308 4.340 -0.166 0.000 0.226 238 R C 0.502 176.349 176.300 -0.755 0.000 1.135 238 R CA 1.352 57.171 56.100 -0.468 0.000 0.959 238 R CB 0.022 30.078 30.300 -0.407 0.000 0.854 238 R HN 0.344 nan 8.270 nan 0.000 0.431 239 Y N -1.466 118.768 120.300 -0.110 0.000 2.605 239 Y HA 0.375 4.825 4.550 -0.167 0.000 0.343 239 Y C -0.252 175.654 175.900 0.009 0.000 1.036 239 Y CA -0.822 57.238 58.100 -0.067 0.000 1.065 239 Y CB 2.097 40.496 38.460 -0.101 0.000 1.288 239 Y HN -0.278 nan 8.280 nan 0.000 0.481 240 T N 2.944 117.587 114.554 0.149 0.000 2.879 240 T HA 0.568 4.818 4.350 -0.166 0.000 0.290 240 T C -1.258 173.370 174.700 -0.120 0.000 0.993 240 T CA -0.459 61.636 62.100 -0.009 0.000 0.975 240 T CB 1.115 69.948 68.868 -0.059 0.000 0.981 240 T HN 0.549 nan 8.240 nan 0.000 0.439 241 I N 2.368 122.701 120.570 -0.395 0.000 2.693 241 I HA 0.860 4.931 4.170 -0.166 0.000 0.303 241 I C -1.053 174.873 176.117 -0.318 0.000 1.025 241 I CA -0.788 60.242 61.300 -0.451 0.000 1.086 241 I CB 1.325 38.722 38.000 -1.005 0.000 1.268 241 I HN 0.758 nan 8.210 nan 0.000 0.440 242 A N 4.225 126.939 122.820 -0.176 0.000 2.488 242 A HA 0.773 4.993 4.320 -0.166 0.000 0.298 242 A C -0.818 176.742 177.584 -0.040 0.000 1.044 242 A CA -0.365 51.600 52.037 -0.120 0.000 0.693 242 A CB 1.460 20.413 19.000 -0.078 0.000 1.272 242 A HN 0.846 nan 8.150 nan 0.000 0.402 243 G N 0.184 108.955 108.800 -0.047 0.000 2.416 243 G HA2 0.758 4.619 3.960 -0.166 0.000 0.329 243 G HA3 0.758 4.619 3.960 -0.166 0.000 0.329 243 G C -0.252 174.680 174.900 0.052 0.000 1.173 243 G CA 0.181 45.301 45.100 0.033 0.000 0.929 243 G HN 1.581 nan 8.290 nan 0.000 0.475 244 A N 1.201 124.082 122.820 0.101 0.000 2.330 244 A HA 0.708 4.928 4.320 -0.166 0.000 0.329 244 A C -0.027 177.735 177.584 0.296 0.000 1.135 244 A CA -0.645 51.469 52.037 0.129 0.000 0.817 244 A CB 1.151 20.179 19.000 0.046 0.000 1.269 244 A HN 0.647 nan 8.150 nan 0.000 0.469 245 Y N -0.430 119.907 120.300 0.061 0.000 2.262 245 Y HA 0.140 4.590 4.550 -0.167 0.000 0.295 245 Y C 0.621 176.673 175.900 0.253 0.000 1.121 245 Y CA 0.293 58.477 58.100 0.139 0.000 1.144 245 Y CB 0.260 38.811 38.460 0.152 0.000 1.043 245 Y HN 0.661 nan 8.280 nan 0.000 0.528 246 W N 1.718 123.139 121.300 0.202 0.000 2.900 246 W HA 0.313 4.873 4.660 -0.167 0.000 0.336 246 W C -3.045 173.519 176.519 0.075 0.000 1.064 246 W CA -2.203 55.220 57.345 0.130 0.000 1.237 246 W CB 2.102 31.648 29.460 0.143 0.000 1.391 246 W HN -0.128 nan 8.180 nan 0.000 0.468 247 P HA 0.176 nan 4.420 nan 0.000 0.275 247 P C -2.570 174.396 177.300 -0.557 0.000 1.266 247 P CA -0.966 61.385 63.100 -1.248 0.000 0.793 247 P CB 0.264 31.482 31.700 -0.802 0.000 1.074 248 P HA 0.093 nan 4.420 nan 0.000 0.263 248 P C -0.720 176.493 177.300 -0.144 0.000 1.601 248 P CA 0.473 63.458 63.100 -0.192 0.000 1.161 248 P CB -0.401 31.215 31.700 -0.140 0.000 1.730 249 Q N 2.468 122.221 119.800 -0.079 0.000 2.782 249 Q HA 0.665 4.906 4.340 -0.166 0.000 0.308 249 Q C -1.554 174.482 176.000 0.059 0.000 0.883 249 Q CA -1.010 54.748 55.803 -0.074 0.000 0.755 249 Q CB 1.395 30.040 28.738 -0.154 0.000 1.454 249 Q HN 0.179 nan 8.270 nan 0.000 0.452 250 F N -1.524 118.389 119.950 -0.062 0.000 2.613 250 F HA 0.958 5.385 4.527 -0.165 0.000 0.310 250 F C -1.766 173.994 175.800 -0.068 0.000 1.085 250 F CA -0.767 57.191 58.000 -0.071 0.000 0.945 250 F CB 1.772 40.720 39.000 -0.086 0.000 1.298 250 F HN 0.840 nan 8.300 nan 0.000 0.455 251 A N 3.127 126.042 122.820 0.159 0.000 2.414 251 A HA 0.842 5.063 4.320 -0.166 0.000 0.306 251 A C -1.337 176.293 177.584 0.075 0.000 1.054 251 A CA -0.832 51.232 52.037 0.045 0.000 0.724 251 A CB 1.153 20.155 19.000 0.003 0.000 1.267 251 A HN 0.807 nan 8.150 nan 0.000 0.418 252 I N 1.946 122.545 120.570 0.049 0.000 2.377 252 I HA 0.517 4.587 4.170 -0.166 0.000 0.293 252 I C -0.257 175.865 176.117 0.008 0.000 0.987 252 I CA -0.156 61.173 61.300 0.048 0.000 1.185 252 I CB 1.804 39.848 38.000 0.073 0.000 1.341 252 I HN 0.684 nan 8.210 nan 0.000 0.455 253 M N 3.581 123.197 119.600 0.027 0.000 2.691 253 M HA 0.350 4.730 4.480 -0.166 0.000 0.293 253 M C -0.637 175.698 176.300 0.058 0.000 1.259 253 M CA -0.820 54.466 55.300 -0.023 0.000 0.827 253 M CB 1.780 34.319 32.600 -0.102 0.000 1.753 253 M HN 0.396 nan 8.290 nan 0.000 0.465 254 D N 0.753 121.132 120.400 -0.035 0.000 2.425 254 D HA 0.072 4.613 4.640 -0.166 0.000 0.247 254 D C 0.725 176.967 176.300 -0.097 0.000 1.147 254 D CA 0.475 54.443 54.000 -0.052 0.000 0.879 254 D CB 1.412 42.158 40.800 -0.090 0.000 1.179 254 D HN 0.817 nan 8.370 nan 0.000 0.456 255 G N 3.168 111.876 108.800 -0.153 0.000 2.848 255 G HA2 -0.154 3.706 3.960 -0.166 0.000 0.208 255 G HA3 -0.154 3.706 3.960 -0.166 0.000 0.208 255 G C 1.233 175.992 174.900 -0.236 0.000 1.152 255 G CA 0.168 45.166 45.100 -0.169 0.000 0.789 255 G HN 0.451 nan 8.290 nan 0.000 0.531 256 E N -0.062 120.013 120.200 -0.208 0.000 2.256 256 E HA 0.011 4.261 4.350 -0.166 0.000 0.198 256 E C 2.530 179.028 176.600 -0.169 0.000 0.908 256 E CA 1.316 57.574 56.400 -0.236 0.000 0.915 256 E CB 0.248 29.865 29.700 -0.138 0.000 0.890 256 E HN 0.290 nan 8.360 nan 0.000 0.484 257 T N -2.265 112.261 114.554 -0.048 0.000 2.985 257 T HA 0.247 4.498 4.350 -0.166 0.000 0.254 257 T C 0.941 175.769 174.700 0.214 0.000 1.021 257 T CA 0.100 62.268 62.100 0.113 0.000 0.957 257 T CB 0.197 69.208 68.868 0.239 0.000 1.047 257 T HN 0.175 nan 8.240 nan 0.000 0.511 258 L N 0.422 121.649 121.223 0.006 0.000 4.560 258 L HA -0.146 4.095 4.340 -0.166 0.000 0.415 258 L C 0.270 176.876 176.870 -0.439 0.000 1.123 258 L CA 0.388 55.180 54.840 -0.080 0.000 0.991 258 L CB -1.707 40.391 42.059 0.065 0.000 2.127 258 L HN 0.579 nan 8.230 nan 0.000 0.765 259 E N 3.646 123.491 120.200 -0.592 0.000 2.351 259 E HA 0.132 4.383 4.350 -0.166 0.000 0.266 259 E C -1.884 174.296 176.600 -0.700 0.000 1.031 259 E CA -1.493 54.151 56.400 -1.259 0.000 0.911 259 E CB 0.775 29.948 29.700 -0.877 0.000 0.986 259 E HN 0.078 nan 8.360 nan 0.000 0.446 260 P HA -0.053 nan 4.420 nan 0.000 0.267 260 P C -0.572 176.587 177.300 -0.235 0.000 1.205 260 P CA 0.074 62.980 63.100 -0.322 0.000 0.765 260 P CB 1.126 32.680 31.700 -0.243 0.000 0.828 261 K N 1.527 121.844 120.400 -0.137 0.000 2.354 261 K HA 0.187 4.407 4.320 -0.166 0.000 0.210 261 K C 0.807 177.362 176.600 -0.076 0.000 1.184 261 K CA 0.845 57.080 56.287 -0.088 0.000 0.880 261 K CB 0.154 32.635 32.500 -0.031 0.000 1.328 261 K HN 0.468 nan 8.250 nan 0.000 0.466 262 Q N 0.263 120.020 119.800 -0.071 0.000 2.394 262 Q HA 0.541 4.781 4.340 -0.166 0.000 0.273 262 Q C -0.814 175.115 176.000 -0.117 0.000 1.089 262 Q CA -0.477 55.275 55.803 -0.086 0.000 0.812 262 Q CB 2.779 31.475 28.738 -0.070 0.000 1.353 262 Q HN 0.117 nan 8.270 nan 0.000 0.438 263 I N 1.077 121.546 120.570 -0.167 0.000 2.534 263 I HA 0.456 4.526 4.170 -0.166 0.000 0.288 263 I C -0.817 175.092 176.117 -0.346 0.000 1.077 263 I CA -0.923 60.238 61.300 -0.232 0.000 1.051 263 I CB 2.274 40.185 38.000 -0.148 0.000 1.234 263 I HN 0.125 nan 8.210 nan 0.000 0.425 264 V N 4.090 123.630 119.914 -0.624 0.000 2.588 264 V HA 0.379 4.399 4.120 -0.166 0.000 0.304 264 V C 0.033 175.795 176.094 -0.553 0.000 1.042 264 V CA -0.645 61.242 62.300 -0.688 0.000 0.877 264 V CB 1.948 33.064 31.823 -1.178 0.000 0.996 264 V HN 0.783 nan 8.190 nan 0.000 0.425 265 S N 2.384 117.909 115.700 -0.290 0.000 2.565 265 S HA 0.278 4.648 4.470 -0.166 0.000 0.274 265 S C 1.137 175.681 174.600 -0.093 0.000 1.309 265 S CA 0.247 58.345 58.200 -0.171 0.000 1.043 265 S CB 1.154 64.291 63.200 -0.106 0.000 0.939 265 S HN 1.036 nan 8.310 nan 0.000 0.504 266 T N 2.011 116.540 114.554 -0.042 0.000 3.069 266 T HA 0.290 4.541 4.350 -0.166 0.000 0.252 266 T C 0.504 175.206 174.700 0.004 0.000 1.053 266 T CA -0.308 61.803 62.100 0.018 0.000 0.964 266 T CB -0.164 68.736 68.868 0.052 0.000 1.005 266 T HN 0.590 nan 8.240 nan 0.000 0.532 267 R N 1.336 121.842 120.500 0.011 0.000 2.502 267 R HA 0.510 4.750 4.340 -0.166 0.000 0.292 267 R C 0.756 177.132 176.300 0.126 0.000 0.998 267 R CA 0.643 56.775 56.100 0.053 0.000 1.056 267 R CB 0.260 30.648 30.300 0.146 0.000 0.939 267 R HN 0.569 nan 8.270 nan 0.000 0.411 268 G N 1.822 110.656 108.800 0.056 0.000 2.494 268 G HA2 0.249 4.109 3.960 -0.166 0.000 0.308 268 G HA3 0.249 4.109 3.960 -0.166 0.000 0.308 268 G C -1.356 173.592 174.900 0.079 0.000 1.263 268 G CA -0.932 44.257 45.100 0.149 0.000 0.840 268 G HN 0.225 nan 8.290 nan 0.000 0.479 269 M N 2.163 121.830 119.600 0.111 0.000 2.216 269 M HA 0.343 4.723 4.480 -0.166 0.000 0.356 269 M C 0.958 177.266 176.300 0.012 0.000 1.205 269 M CA -0.582 54.767 55.300 0.080 0.000 1.122 269 M CB 0.368 33.019 32.600 0.086 0.000 1.571 269 M HN 0.764 nan 8.290 nan 0.000 0.464 270 T N -0.971 113.583 114.554 -0.000 0.000 2.856 270 T HA 0.234 4.484 4.350 -0.166 0.000 0.306 270 T C 1.147 175.829 174.700 -0.029 0.000 1.062 270 T CA -0.749 61.328 62.100 -0.038 0.000 1.083 270 T CB 1.319 70.170 68.868 -0.028 0.000 0.984 270 T HN 0.501 nan 8.240 nan 0.000 0.542 271 V N 1.462 121.347 119.914 -0.049 0.000 2.453 271 V HA -0.073 3.947 4.120 -0.166 0.000 0.247 271 V C 2.145 178.227 176.094 -0.020 0.000 1.048 271 V CA 2.404 64.683 62.300 -0.034 0.000 1.049 271 V CB -0.779 31.017 31.823 -0.045 0.000 0.672 271 V HN 1.067 nan 8.190 nan 0.000 0.457 272 D N -0.082 120.306 120.400 -0.020 0.000 2.121 272 D HA -0.150 4.390 4.640 -0.166 0.000 0.209 272 D C 2.014 178.317 176.300 0.005 0.000 0.981 272 D CA 2.286 56.284 54.000 -0.004 0.000 0.875 272 D CB -1.372 39.430 40.800 0.003 0.000 1.016 272 D HN 0.513 nan 8.370 nan 0.000 0.452 273 T N -3.343 111.217 114.554 0.010 0.000 3.085 273 T HA -0.014 4.237 4.350 -0.166 0.000 0.263 273 T C 0.833 175.545 174.700 0.019 0.000 1.127 273 T CA 0.472 62.582 62.100 0.017 0.000 1.103 273 T CB -0.615 68.268 68.868 0.024 0.000 0.921 273 T HN 0.337 nan 8.240 nan 0.000 0.510 274 Q N 1.755 121.565 119.800 0.016 0.000 2.453 274 Q HA -0.160 4.081 4.340 -0.166 0.000 0.294 274 Q C -0.245 175.780 176.000 0.042 0.000 1.295 274 Q CA 0.777 56.594 55.803 0.024 0.000 0.853 274 Q CB -2.112 26.637 28.738 0.019 0.000 1.193 274 Q HN 0.914 nan 8.270 nan 0.000 0.461 275 T N -3.741 110.843 114.554 0.050 0.000 2.940 275 T HA 0.522 4.772 4.350 -0.166 0.000 0.288 275 T C -0.630 174.138 174.700 0.114 0.000 1.045 275 T CA -0.901 61.246 62.100 0.078 0.000 1.018 275 T CB 1.300 70.204 68.868 0.059 0.000 1.151 275 T HN 0.234 nan 8.240 nan 0.000 0.529 276 Y N 1.747 122.060 120.300 0.022 0.000 2.359 276 Y HA 0.349 4.799 4.550 -0.166 0.000 0.334 276 Y C 0.135 176.060 175.900 0.041 0.000 1.058 276 Y CA -0.535 57.585 58.100 0.033 0.000 1.244 276 Y CB 0.224 38.693 38.460 0.015 0.000 1.187 276 Y HN 0.778 nan 8.280 nan 0.000 0.510 277 H N 8.837 127.448 119.070 -0.765 0.000 2.539 277 H HA 0.290 4.747 4.556 -0.166 0.000 0.332 277 H C -2.157 172.653 175.328 -0.862 0.000 1.031 277 H CA -2.481 53.219 56.048 -0.581 0.000 1.206 277 H CB 2.280 31.854 29.762 -0.314 0.000 1.446 277 H HN 0.516 nan 8.280 nan 0.000 0.496 278 P HA 0.007 nan 4.420 nan 0.000 0.245 278 P C 0.076 177.457 177.300 0.135 0.000 1.212 278 P CA 0.658 63.664 63.100 -0.157 0.000 0.774 278 P CB 0.611 32.329 31.700 0.031 0.000 0.999 279 E N 0.497 120.890 120.200 0.321 0.000 3.844 279 E HA 0.193 4.443 4.350 -0.166 0.000 0.260 279 E C -2.667 174.004 176.600 0.120 0.000 1.163 279 E CA -1.516 55.074 56.400 0.316 0.000 1.261 279 E CB 1.008 30.965 29.700 0.430 0.000 1.261 279 E HN 0.048 nan 8.360 nan 0.000 0.399 280 P HA 0.191 nan 4.420 nan 0.000 0.274 280 P C -0.560 176.659 177.300 -0.136 0.000 1.470 280 P CA -0.277 62.688 63.100 -0.224 0.000 1.001 280 P CB 0.016 31.584 31.700 -0.219 0.000 1.332 281 R N 1.455 121.847 120.500 -0.180 0.000 2.679 281 R HA 0.257 4.498 4.340 -0.166 0.000 0.268 281 R C 0.164 176.401 176.300 -0.105 0.000 1.044 281 R CA -0.395 55.583 56.100 -0.205 0.000 1.105 281 R CB 0.241 30.166 30.300 -0.624 0.000 0.989 281 R HN 0.213 nan 8.270 nan 0.000 0.447 282 V N 3.130 123.068 119.914 0.041 0.000 2.406 282 V HA 0.290 4.310 4.120 -0.166 0.000 0.272 282 V C 0.697 176.892 176.094 0.169 0.000 1.043 282 V CA 0.056 62.405 62.300 0.082 0.000 0.915 282 V CB 0.797 32.679 31.823 0.099 0.000 0.988 282 V HN 0.997 nan 8.190 nan 0.000 0.466 283 A N 5.119 127.992 122.820 0.089 0.000 3.591 283 A HA 0.878 5.098 4.320 -0.166 0.000 0.163 283 A C 1.016 178.590 177.584 -0.016 0.000 1.876 283 A CA 0.283 52.376 52.037 0.094 0.000 1.380 283 A CB -0.460 18.586 19.000 0.078 0.000 1.777 283 A HN 1.068 nan 8.150 nan 0.000 0.720 284 A N -0.970 121.817 122.820 -0.055 0.000 2.429 284 A HA 0.520 4.741 4.320 -0.166 0.000 0.242 284 A C -0.237 177.257 177.584 -0.150 0.000 1.088 284 A CA 0.470 52.458 52.037 -0.082 0.000 0.784 284 A CB -0.399 18.601 19.000 0.000 0.000 1.038 284 A HN 0.599 nan 8.150 nan 0.000 0.501 285 I N 0.649 121.087 120.570 -0.220 0.000 2.644 285 I HA 0.438 4.508 4.170 -0.166 0.000 0.291 285 I C -0.928 174.988 176.117 -0.336 0.000 1.180 285 I CA -0.113 61.001 61.300 -0.310 0.000 1.040 285 I CB 1.910 39.718 38.000 -0.320 0.000 1.255 285 I HN 0.661 nan 8.210 nan 0.000 0.422 286 I N 4.387 124.697 120.570 -0.433 0.000 2.686 286 I HA 0.705 4.775 4.170 -0.166 0.000 0.295 286 I C -0.510 175.519 176.117 -0.148 0.000 1.114 286 I CA -0.479 60.578 61.300 -0.405 0.000 1.038 286 I CB 1.959 39.431 38.000 -0.881 0.000 1.238 286 I HN 0.702 nan 8.210 nan 0.000 0.420 287 A N 5.130 127.986 122.820 0.060 0.000 2.320 287 A HA 0.504 4.724 4.320 -0.166 0.000 0.287 287 A C -0.013 177.638 177.584 0.112 0.000 1.181 287 A CA -0.168 51.970 52.037 0.169 0.000 0.831 287 A CB 0.781 19.899 19.000 0.197 0.000 1.102 287 A HN 0.715 nan 8.150 nan 0.000 0.513 288 S N 0.806 116.540 115.700 0.057 0.000 2.576 288 S HA 0.191 4.561 4.470 -0.166 0.000 0.276 288 S C 0.707 175.243 174.600 -0.107 0.000 1.339 288 S CA -0.309 57.939 58.200 0.079 0.000 1.039 288 S CB 0.110 63.302 63.200 -0.013 0.000 0.902 288 S HN 0.724 nan 8.310 nan 0.000 0.516 289 H N 1.962 121.071 119.070 0.065 0.000 2.750 289 H HA 0.227 4.683 4.556 -0.166 0.000 0.263 289 H C 1.194 176.615 175.328 0.155 0.000 0.964 289 H CA 0.050 56.150 56.048 0.088 0.000 1.205 289 H CB 0.448 30.147 29.762 -0.105 0.000 1.454 289 H HN 0.645 nan 8.280 nan 0.000 0.503 290 E N 0.479 120.711 120.200 0.053 0.000 2.170 290 E HA 0.023 4.274 4.350 -0.166 0.000 0.191 290 E C 0.276 176.549 176.600 -0.545 0.000 0.981 290 E CA 0.763 57.047 56.400 -0.193 0.000 0.830 290 E CB 0.534 30.031 29.700 -0.339 0.000 0.775 290 E HN 0.494 nan 8.360 nan 0.000 0.470 291 H N -1.162 117.701 119.070 -0.344 0.000 2.985 291 H HA 0.291 4.746 4.556 -0.167 0.000 0.360 291 H C -2.424 172.040 175.328 -1.440 0.000 1.221 291 H CA -2.185 53.306 56.048 -0.929 0.000 1.121 291 H CB 1.744 31.186 29.762 -0.533 0.000 1.854 291 H HN -0.220 nan 8.280 nan 0.000 0.551 292 P HA 0.229 nan 4.420 nan 0.000 0.231 292 P C -0.832 175.407 177.300 -1.768 0.000 1.811 292 P CA 0.123 62.229 63.100 -1.656 0.000 1.051 292 P CB 0.040 30.849 31.700 -1.484 0.000 1.951 293 E N 0.572 120.036 120.200 -1.226 0.000 2.433 293 E HA 0.533 4.784 4.350 -0.166 0.000 0.278 293 E C -1.023 175.276 176.600 -0.501 0.000 0.976 293 E CA -0.744 55.144 56.400 -0.853 0.000 0.793 293 E CB 1.283 30.697 29.700 -0.476 0.000 1.311 293 E HN -0.011 nan 8.360 nan 0.000 0.460 294 F N 1.008 120.870 119.950 -0.145 0.000 2.458 294 F HA 0.479 4.906 4.527 -0.167 0.000 0.330 294 F C 0.077 175.730 175.800 -0.244 0.000 1.082 294 F CA -0.773 57.147 58.000 -0.133 0.000 0.995 294 F CB 0.983 39.905 39.000 -0.130 0.000 1.170 294 F HN 0.218 nan 8.300 nan 0.000 0.478 295 I N 3.947 124.455 120.570 -0.102 0.000 2.330 295 I HA 0.333 4.403 4.170 -0.166 0.000 0.286 295 I C -0.990 174.915 176.117 -0.353 0.000 1.025 295 I CA -0.660 60.476 61.300 -0.273 0.000 1.197 295 I CB 1.037 38.782 38.000 -0.426 0.000 1.358 295 I HN 0.136 nan 8.210 nan 0.000 0.467 296 V N 5.803 125.535 119.914 -0.303 0.000 2.483 296 V HA 0.351 4.371 4.120 -0.166 0.000 0.295 296 V C 0.000 175.982 176.094 -0.188 0.000 1.035 296 V CA -0.799 61.316 62.300 -0.309 0.000 0.896 296 V CB 1.713 33.256 31.823 -0.467 0.000 0.986 296 V HN 0.584 nan 8.190 nan 0.000 0.447 297 N N 2.717 121.343 118.700 -0.125 0.000 2.422 297 N HA 0.460 5.101 4.740 -0.166 0.000 0.266 297 N C -0.773 174.710 175.510 -0.046 0.000 1.007 297 N CA -0.208 52.819 53.050 -0.038 0.000 0.941 297 N CB 1.858 40.364 38.487 0.032 0.000 1.115 297 N HN 0.436 nan 8.380 nan 0.000 0.492 298 V N 3.572 123.455 119.914 -0.053 0.000 2.313 298 V HA 0.187 4.208 4.120 -0.166 0.000 0.278 298 V C 1.510 177.538 176.094 -0.110 0.000 1.017 298 V CA -0.738 61.522 62.300 -0.068 0.000 0.823 298 V CB 1.240 33.026 31.823 -0.062 0.000 1.010 298 V HN 0.661 nan 8.190 nan 0.000 0.443 299 K N 3.636 123.964 120.400 -0.119 0.000 1.980 299 K HA -0.235 3.985 4.320 -0.166 0.000 0.229 299 K C 1.686 178.064 176.600 -0.369 0.000 1.026 299 K CA 2.467 58.653 56.287 -0.169 0.000 1.055 299 K CB -0.001 32.423 32.500 -0.126 0.000 0.741 299 K HN 0.708 nan 8.250 nan 0.000 0.448 300 E N -0.363 119.530 120.200 -0.512 0.000 2.233 300 E HA -0.191 4.059 4.350 -0.166 0.000 0.199 300 E C 1.720 177.941 176.600 -0.632 0.000 1.004 300 E CA 2.097 58.029 56.400 -0.780 0.000 0.819 300 E CB -0.213 28.874 29.700 -1.022 0.000 0.738 300 E HN 0.677 nan 8.360 nan 0.000 0.478 301 T N -4.209 110.090 114.554 -0.425 0.000 3.044 301 T HA 0.276 4.526 4.350 -0.166 0.000 0.250 301 T C 1.460 176.042 174.700 -0.198 0.000 1.081 301 T CA 0.125 62.066 62.100 -0.265 0.000 1.040 301 T CB 0.352 69.113 68.868 -0.179 0.000 0.962 301 T HN 0.234 nan 8.240 nan 0.000 0.506 302 G N 2.308 110.979 108.800 -0.216 0.000 2.314 302 G HA2 -0.196 3.664 3.960 -0.166 0.000 0.292 302 G HA3 -0.196 3.664 3.960 -0.166 0.000 0.292 302 G C -0.302 174.545 174.900 -0.088 0.000 1.059 302 G CA -0.156 44.859 45.100 -0.141 0.000 0.982 302 G HN 0.544 nan 8.290 nan 0.000 0.505 303 K N -0.637 119.714 120.400 -0.081 0.000 2.259 303 K HA 0.693 4.913 4.320 -0.166 0.000 0.249 303 K C -0.289 176.284 176.600 -0.045 0.000 0.942 303 K CA -0.941 55.314 56.287 -0.054 0.000 0.816 303 K CB 2.669 35.141 32.500 -0.047 0.000 1.155 303 K HN 0.125 nan 8.250 nan 0.000 0.428 304 V N 4.281 124.173 119.914 -0.037 0.000 2.326 304 V HA 0.336 4.357 4.120 -0.166 0.000 0.281 304 V C -0.161 175.898 176.094 -0.058 0.000 1.015 304 V CA -0.808 61.470 62.300 -0.038 0.000 0.823 304 V CB 0.933 32.755 31.823 -0.002 0.000 1.009 304 V HN 0.499 nan 8.190 nan 0.000 0.436 305 L N 5.632 126.803 121.223 -0.087 0.000 2.312 305 L HA 0.538 4.778 4.340 -0.166 0.000 0.281 305 L C -0.308 176.489 176.870 -0.123 0.000 1.070 305 L CA -0.465 54.322 54.840 -0.088 0.000 0.805 305 L CB 1.119 43.132 42.059 -0.076 0.000 1.174 305 L HN 0.384 nan 8.230 nan 0.000 0.434 306 L N 4.514 125.675 121.223 -0.104 0.000 2.335 306 L HA 0.332 4.572 4.340 -0.166 0.000 0.268 306 L C -0.534 176.261 176.870 -0.125 0.000 1.037 306 L CA -0.578 54.186 54.840 -0.126 0.000 0.895 306 L CB 1.399 43.381 42.059 -0.129 0.000 1.266 306 L HN 0.353 nan 8.230 nan 0.000 0.439 307 V N 2.505 122.351 119.914 -0.112 0.000 2.372 307 V HA 0.114 4.134 4.120 -0.166 0.000 0.261 307 V C 0.674 176.682 176.094 -0.143 0.000 1.055 307 V CA -0.457 61.809 62.300 -0.056 0.000 0.930 307 V CB 0.894 32.732 31.823 0.024 0.000 1.031 307 V HN 0.649 nan 8.190 nan 0.000 0.479 308 N N 4.116 122.698 118.700 -0.198 0.000 2.458 308 N HA 0.096 4.736 4.740 -0.166 0.000 0.270 308 N C 0.056 175.399 175.510 -0.278 0.000 1.102 308 N CA -0.293 52.545 53.050 -0.354 0.000 0.967 308 N CB 1.119 39.427 38.487 -0.300 0.000 1.078 308 N HN 0.757 nan 8.380 nan 0.000 0.471 309 Y N 2.492 122.598 120.300 -0.324 0.000 2.607 309 Y HA 0.345 4.796 4.550 -0.166 0.000 0.266 309 Y C 1.729 177.501 175.900 -0.213 0.000 1.178 309 Y CA -0.536 57.356 58.100 -0.347 0.000 1.226 309 Y CB -0.191 37.974 38.460 -0.493 0.000 1.144 309 Y HN 0.426 nan 8.280 nan 0.000 0.528 310 K N 0.905 121.232 120.400 -0.122 0.000 2.147 310 K HA -0.170 4.050 4.320 -0.166 0.000 0.205 310 K C -0.371 176.304 176.600 0.125 0.000 1.049 310 K CA 1.641 57.956 56.287 0.045 0.000 0.936 310 K CB 0.072 32.530 32.500 -0.071 0.000 0.722 310 K HN 0.371 nan 8.250 nan 0.000 0.446 311 D N -0.017 120.405 120.400 0.037 0.000 2.330 311 D HA 0.049 4.589 4.640 -0.166 0.000 0.249 311 D C 0.165 176.460 176.300 -0.008 0.000 1.306 311 D CA -0.259 53.764 54.000 0.038 0.000 0.956 311 D CB 0.513 41.323 40.800 0.017 0.000 1.261 311 D HN 0.103 nan 8.370 nan 0.000 0.544 312 I N 2.090 122.647 120.570 -0.021 0.000 2.700 312 I HA -0.154 3.916 4.170 -0.166 0.000 0.261 312 I C 0.813 176.905 176.117 -0.042 0.000 1.219 312 I CA 1.004 62.250 61.300 -0.089 0.000 1.463 312 I CB 0.382 38.271 38.000 -0.185 0.000 1.092 312 I HN 0.314 nan 8.210 nan 0.000 0.452 313 D N 1.029 121.423 120.400 -0.011 0.000 2.149 313 D HA -0.045 4.496 4.640 -0.166 0.000 0.201 313 D C 0.279 176.567 176.300 -0.019 0.000 0.972 313 D CA 0.937 54.931 54.000 -0.010 0.000 0.835 313 D CB -0.039 40.764 40.800 0.004 0.000 0.966 313 D HN 0.380 nan 8.370 nan 0.000 0.476 314 N N 1.247 119.935 118.700 -0.019 0.000 2.800 314 N HA 0.166 4.807 4.740 -0.166 0.000 0.240 314 N C -0.676 174.816 175.510 -0.031 0.000 1.096 314 N CA -0.351 52.684 53.050 -0.024 0.000 0.877 314 N CB 1.584 40.059 38.487 -0.020 0.000 1.138 314 N HN 0.032 nan 8.380 nan 0.000 0.509 315 L N 1.639 122.843 121.223 -0.032 0.000 2.462 315 L HA 0.164 4.405 4.340 -0.166 0.000 0.272 315 L C 0.181 177.033 176.870 -0.030 0.000 1.166 315 L CA 0.687 55.511 54.840 -0.028 0.000 0.880 315 L CB 0.369 42.421 42.059 -0.011 0.000 1.142 315 L HN 0.288 nan 8.230 nan 0.000 0.473 316 T N 4.583 119.108 114.554 -0.047 0.000 2.771 316 T HA 0.615 4.865 4.350 -0.166 0.000 0.281 316 T C -0.711 173.956 174.700 -0.054 0.000 0.982 316 T CA -0.414 61.651 62.100 -0.058 0.000 0.978 316 T CB 1.251 70.067 68.868 -0.086 0.000 0.930 316 T HN 0.306 nan 8.240 nan 0.000 0.447 317 V N 3.462 123.355 119.914 -0.035 0.000 2.577 317 V HA 0.434 4.454 4.120 -0.166 0.000 0.303 317 V C 0.009 176.078 176.094 -0.041 0.000 1.042 317 V CA -0.831 61.455 62.300 -0.022 0.000 0.872 317 V CB 2.206 34.053 31.823 0.040 0.000 0.998 317 V HN 0.930 nan 8.190 nan 0.000 0.423 318 T N 3.120 117.636 114.554 -0.063 0.000 2.743 318 T HA 0.273 4.524 4.350 -0.166 0.000 0.292 318 T C 0.092 174.762 174.700 -0.050 0.000 0.972 318 T CA -0.035 62.026 62.100 -0.065 0.000 0.967 318 T CB 1.218 70.031 68.868 -0.092 0.000 0.926 318 T HN 0.592 nan 8.240 nan 0.000 0.459 319 S N 3.923 119.601 115.700 -0.036 0.000 2.430 319 S HA 0.515 4.885 4.470 -0.166 0.000 0.289 319 S C -0.126 174.454 174.600 -0.032 0.000 1.143 319 S CA -0.727 57.455 58.200 -0.028 0.000 1.067 319 S CB -0.231 62.960 63.200 -0.015 0.000 0.964 319 S HN 0.544 nan 8.310 nan 0.000 0.485 320 I N 4.543 125.092 120.570 -0.035 0.000 2.355 320 I HA 0.376 4.447 4.170 -0.166 0.000 0.288 320 I C 1.061 177.159 176.117 -0.032 0.000 0.999 320 I CA -0.793 60.487 61.300 -0.033 0.000 1.163 320 I CB 1.495 39.475 38.000 -0.033 0.000 1.316 320 I HN 0.657 nan 8.210 nan 0.000 0.454 321 G N 3.632 112.413 108.800 -0.030 0.000 2.527 321 G HA2 0.517 4.377 3.960 -0.166 0.000 0.248 321 G HA3 0.517 4.377 3.960 -0.166 0.000 0.248 321 G C 0.171 175.050 174.900 -0.035 0.000 1.231 321 G CA 0.405 45.486 45.100 -0.032 0.000 0.838 321 G HN 0.793 nan 8.290 nan 0.000 0.570 322 A N 1.069 123.865 122.820 -0.039 0.000 1.758 322 A HA 0.931 5.151 4.320 -0.166 0.000 0.172 322 A C 0.526 178.090 177.584 -0.033 0.000 1.924 322 A CA 1.024 53.037 52.037 -0.040 0.000 1.449 322 A CB 0.037 19.011 19.000 -0.043 0.000 1.075 322 A HN 2.250 nan 8.150 nan 0.000 0.777 323 A N -0.897 121.903 122.820 -0.033 0.000 2.599 323 A HA 0.676 4.896 4.320 -0.166 0.000 0.294 323 A C -3.274 174.289 177.584 -0.035 0.000 1.055 323 A CA -1.082 50.944 52.037 -0.018 0.000 0.683 323 A CB 0.242 19.245 19.000 0.006 0.000 1.278 323 A HN 0.145 nan 8.150 nan 0.000 0.412 324 P HA 0.450 nan 4.420 nan 0.000 0.268 324 P C -0.488 176.791 177.300 -0.034 0.000 1.208 324 P CA 0.676 63.672 63.100 -0.173 0.000 0.777 324 P CB -0.143 31.476 31.700 -0.135 0.000 0.875 325 F N -2.055 117.868 119.950 -0.045 0.000 3.030 325 F HA -0.194 4.233 4.527 -0.167 0.000 0.309 325 F C 0.156 175.955 175.800 -0.001 0.000 0.941 325 F CA 0.058 58.036 58.000 -0.036 0.000 1.082 325 F CB -2.337 36.638 39.000 -0.042 0.000 1.113 325 F HN 0.181 nan 8.300 nan 0.000 0.716 326 L N 0.933 122.194 121.223 0.063 0.000 2.453 326 L HA 0.196 4.436 4.340 -0.166 0.000 0.272 326 L C 1.373 178.347 176.870 0.174 0.000 1.182 326 L CA 0.451 55.339 54.840 0.080 0.000 0.858 326 L CB 0.755 42.827 42.059 0.022 0.000 1.120 326 L HN 0.485 nan 8.230 nan 0.000 0.474 327 H N 0.920 120.009 119.070 0.031 0.000 5.310 327 H HA 0.157 4.613 4.556 -0.167 0.000 0.095 327 H C -0.797 174.546 175.328 0.025 0.000 1.316 327 H CA -0.360 55.714 56.048 0.043 0.000 0.281 327 H CB 0.892 30.683 29.762 0.047 0.000 1.682 327 H HN 0.749 nan 8.280 nan 0.000 0.128 328 D N 0.412 120.744 120.400 -0.113 0.000 2.340 328 D HA 0.482 5.023 4.640 -0.166 0.000 0.251 328 D C 0.317 176.567 176.300 -0.084 0.000 1.080 328 D CA -0.318 53.583 54.000 -0.165 0.000 0.971 328 D CB 2.291 42.931 40.800 -0.267 0.000 1.137 328 D HN 0.691 nan 8.370 nan 0.000 0.475 329 G N -2.152 106.624 108.800 -0.039 0.000 2.488 329 G HA2 0.651 4.512 3.960 -0.166 0.000 0.301 329 G HA3 0.651 4.512 3.960 -0.166 0.000 0.301 329 G C -1.093 173.824 174.900 0.028 0.000 1.339 329 G CA -0.362 44.639 45.100 -0.165 0.000 0.803 329 G HN 0.848 nan 8.290 nan 0.000 0.482 330 G N -2.067 106.708 108.800 -0.042 0.000 2.550 330 G HA2 0.519 4.380 3.960 -0.166 0.000 0.293 330 G HA3 0.519 4.380 3.960 -0.166 0.000 0.293 330 G C -1.583 173.490 174.900 0.288 0.000 1.402 330 G CA -0.924 44.291 45.100 0.192 0.000 0.784 330 G HN 0.618 nan 8.290 nan 0.000 0.482 331 W N 1.050 122.723 121.300 0.621 0.000 2.161 331 W HA 0.390 4.948 4.660 -0.169 0.000 0.344 331 W C 0.924 177.693 176.519 0.415 0.000 1.262 331 W CA -0.452 57.135 57.345 0.402 0.000 1.270 331 W CB 0.850 30.423 29.460 0.188 0.000 1.126 331 W HN 0.601 nan 8.180 nan 0.000 0.598 332 D N -0.204 120.584 120.400 0.645 0.000 2.383 332 D HA -0.020 4.520 4.640 -0.166 0.000 0.248 332 D C 1.333 177.912 176.300 0.464 0.000 1.170 332 D CA 0.258 54.561 54.000 0.506 0.000 0.977 332 D CB 1.074 42.145 40.800 0.451 0.000 1.120 332 D HN 0.448 nan 8.370 nan 0.000 0.481 333 S N 0.334 116.231 115.700 0.328 0.000 2.407 333 S HA -0.278 4.092 4.470 -0.166 0.000 0.235 333 S C 1.823 176.456 174.600 0.054 0.000 1.036 333 S CA 1.705 60.011 58.200 0.178 0.000 1.013 333 S CB -0.914 62.350 63.200 0.108 0.000 0.820 333 S HN 0.629 nan 8.310 nan 0.000 0.476 334 S N 0.237 116.002 115.700 0.108 0.000 2.562 334 S HA 0.066 4.437 4.470 -0.166 0.000 0.221 334 S C 0.488 175.037 174.600 -0.085 0.000 0.975 334 S CA 0.276 58.470 58.200 -0.011 0.000 0.918 334 S CB -1.133 62.116 63.200 0.082 0.000 0.772 334 S HN 0.766 nan 8.310 nan 0.000 0.531 335 H N 0.042 118.999 119.070 -0.189 0.000 2.839 335 H HA -0.119 4.336 4.556 -0.167 0.000 0.298 335 H C 1.328 176.120 175.328 -0.894 0.000 1.224 335 H CA 0.648 56.286 56.048 -0.683 0.000 1.144 335 H CB -0.721 28.531 29.762 -0.850 0.000 1.372 335 H HN 0.350 nan 8.280 nan 0.000 0.408 336 R N 0.065 120.392 120.500 -0.289 0.000 2.383 336 R HA 0.086 4.327 4.340 -0.166 0.000 0.205 336 R C -0.520 175.636 176.300 -0.240 0.000 0.875 336 R CA 0.558 56.421 56.100 -0.395 0.000 1.039 336 R CB 0.840 30.881 30.300 -0.431 0.000 1.267 336 R HN 0.170 nan 8.270 nan 0.000 0.635 337 Y N -0.079 120.428 120.300 0.344 0.000 2.335 337 Y HA 0.297 4.754 4.550 -0.155 0.000 0.338 337 Y C -0.552 175.646 175.900 0.497 0.000 0.977 337 Y CA -1.159 57.146 58.100 0.342 0.000 1.114 337 Y CB 1.159 39.720 38.460 0.168 0.000 1.182 337 Y HN -0.131 nan 8.280 nan 0.000 0.463 338 F N 5.737 125.863 119.950 0.293 0.000 2.413 338 F HA 0.402 4.829 4.527 -0.166 0.000 0.359 338 F C -0.708 174.965 175.800 -0.211 0.000 1.122 338 F CA -1.594 56.368 58.000 -0.064 0.000 1.160 338 F CB 0.436 39.281 39.000 -0.259 0.000 1.146 338 F HN 0.319 nan 8.300 nan 0.000 0.514 339 M N 6.151 125.257 119.600 -0.824 0.000 2.094 339 M HA 0.206 4.586 4.480 -0.166 0.000 0.348 339 M C 0.045 175.618 176.300 -1.212 0.000 1.267 339 M CA -0.030 54.590 55.300 -1.134 0.000 1.125 339 M CB 0.156 31.549 32.600 -2.012 0.000 1.527 339 M HN 0.585 nan 8.290 nan 0.000 0.447 340 T N 2.044 116.028 114.554 -0.950 0.000 2.876 340 T HA 0.772 5.022 4.350 -0.166 0.000 0.289 340 T C -0.796 173.733 174.700 -0.284 0.000 1.014 340 T CA -0.574 61.115 62.100 -0.685 0.000 0.986 340 T CB 1.393 69.799 68.868 -0.771 0.000 1.021 340 T HN 0.724 nan 8.240 nan 0.000 0.458 341 A N 3.014 125.763 122.820 -0.118 0.000 2.320 341 A HA 0.690 4.910 4.320 -0.166 0.000 0.287 341 A C 0.707 178.313 177.584 0.035 0.000 1.181 341 A CA -0.316 51.718 52.037 -0.003 0.000 0.831 341 A CB 0.038 19.063 19.000 0.041 0.000 1.102 341 A HN 1.181 nan 8.150 nan 0.000 0.513 342 A N 3.600 126.446 122.820 0.044 0.000 3.157 342 A HA 0.349 4.569 4.320 -0.166 0.000 0.276 342 A C 1.094 178.746 177.584 0.112 0.000 1.524 342 A CA -0.243 51.846 52.037 0.086 0.000 1.236 342 A CB -1.017 18.020 19.000 0.062 0.000 1.173 342 A HN 1.006 nan 8.150 nan 0.000 0.595 343 N N 1.684 120.448 118.700 0.106 0.000 2.036 343 N HA -0.320 4.320 4.740 -0.166 0.000 0.199 343 N C 0.829 176.352 175.510 0.020 0.000 1.036 343 N CA 2.580 55.667 53.050 0.061 0.000 0.870 343 N CB -0.843 37.655 38.487 0.018 0.000 1.055 343 N HN 0.686 nan 8.380 nan 0.000 0.436 344 N N -1.062 117.614 118.700 -0.040 0.000 2.573 344 N HA 0.060 4.700 4.740 -0.166 0.000 0.187 344 N C 0.364 175.849 175.510 -0.042 0.000 1.107 344 N CA 0.629 53.571 53.050 -0.180 0.000 0.918 344 N CB 0.060 38.143 38.487 -0.674 0.000 0.966 344 N HN 0.243 nan 8.380 nan 0.000 0.448 345 S N 0.262 116.005 115.700 0.072 0.000 2.524 345 S HA 0.085 4.456 4.470 -0.166 0.000 0.215 345 S C 0.032 174.667 174.600 0.059 0.000 0.986 345 S CA -0.372 57.880 58.200 0.085 0.000 0.911 345 S CB 0.247 63.520 63.200 0.122 0.000 0.805 345 S HN 0.308 nan 8.310 nan 0.000 0.501 346 N N 1.922 120.658 118.700 0.061 0.000 2.738 346 N HA -0.144 4.496 4.740 -0.166 0.000 0.249 346 N C -0.742 174.816 175.510 0.081 0.000 1.047 346 N CA 1.081 54.176 53.050 0.076 0.000 0.707 346 N CB -1.088 37.431 38.487 0.052 0.000 0.937 346 N HN 0.529 nan 8.380 nan 0.000 0.545 347 K N -0.553 119.892 120.400 0.076 0.000 2.508 347 K HA 0.630 4.850 4.320 -0.166 0.000 0.260 347 K C -0.672 175.957 176.600 0.047 0.000 0.949 347 K CA -0.758 55.566 56.287 0.061 0.000 0.834 347 K CB 2.698 35.220 32.500 0.038 0.000 1.365 347 K HN -0.132 nan 8.250 nan 0.000 0.437 348 V N 1.709 121.642 119.914 0.032 0.000 2.409 348 V HA 0.439 4.459 4.120 -0.166 0.000 0.291 348 V C -0.532 175.500 176.094 -0.104 0.000 1.020 348 V CA -0.713 61.572 62.300 -0.026 0.000 0.848 348 V CB 1.396 33.240 31.823 0.034 0.000 0.990 348 V HN 0.904 nan 8.190 nan 0.000 0.430 349 A N 5.243 127.963 122.820 -0.167 0.000 2.301 349 A HA 0.738 4.958 4.320 -0.166 0.000 0.298 349 A C -0.484 176.923 177.584 -0.294 0.000 1.185 349 A CA -0.388 51.536 52.037 -0.188 0.000 0.830 349 A CB 0.957 19.875 19.000 -0.137 0.000 1.112 349 A HN 0.665 nan 8.150 nan 0.000 0.508 350 V N 4.259 123.980 119.914 -0.320 0.000 2.328 350 V HA 0.270 4.291 4.120 -0.166 0.000 0.278 350 V C -0.616 175.312 176.094 -0.278 0.000 1.021 350 V CA -0.159 61.885 62.300 -0.427 0.000 0.838 350 V CB 0.762 32.088 31.823 -0.830 0.000 0.999 350 V HN 0.699 nan 8.190 nan 0.000 0.447 351 I N 4.230 124.737 120.570 -0.105 0.000 2.321 351 I HA 0.323 4.393 4.170 -0.166 0.000 0.291 351 I C 0.158 176.345 176.117 0.116 0.000 0.998 351 I CA -0.161 61.154 61.300 0.024 0.000 1.227 351 I CB 1.404 39.480 38.000 0.128 0.000 1.368 351 I HN 0.503 nan 8.210 nan 0.000 0.466 352 D N 3.988 124.436 120.400 0.081 0.000 2.336 352 D HA 0.070 4.610 4.640 -0.166 0.000 0.249 352 D C 1.175 177.478 176.300 0.006 0.000 1.213 352 D CA 0.111 54.133 54.000 0.037 0.000 0.870 352 D CB 1.088 41.945 40.800 0.095 0.000 1.076 352 D HN 0.558 nan 8.370 nan 0.000 0.483 353 S N 3.574 119.277 115.700 0.004 0.000 2.453 353 S HA -0.125 4.245 4.470 -0.166 0.000 0.231 353 S C 1.649 176.287 174.600 0.062 0.000 1.005 353 S CA 0.578 58.824 58.200 0.076 0.000 0.949 353 S CB 0.099 63.417 63.200 0.198 0.000 0.774 353 S HN 0.515 nan 8.310 nan 0.000 0.510 354 K N 1.084 121.467 120.400 -0.029 0.000 2.005 354 K HA -0.026 4.194 4.320 -0.166 0.000 0.206 354 K C 1.075 177.766 176.600 0.151 0.000 1.044 354 K CA 1.498 57.805 56.287 0.034 0.000 0.942 354 K CB -0.201 32.250 32.500 -0.082 0.000 0.727 354 K HN 0.171 nan 8.250 nan 0.000 0.439 355 D N 0.525 120.957 120.400 0.053 0.000 2.317 355 D HA -0.003 4.537 4.640 -0.166 0.000 0.211 355 D C -0.433 175.871 176.300 0.005 0.000 0.966 355 D CA 0.429 54.455 54.000 0.044 0.000 0.876 355 D CB 0.113 40.942 40.800 0.049 0.000 0.927 355 D HN 0.199 nan 8.370 nan 0.000 0.519 356 R N 0.171 120.673 120.500 0.002 0.000 3.144 356 R HA -0.207 4.033 4.340 -0.166 0.000 0.255 356 R C -0.297 175.986 176.300 -0.029 0.000 0.949 356 R CA 0.461 56.542 56.100 -0.031 0.000 0.649 356 R CB -2.026 28.214 30.300 -0.100 0.000 1.229 356 R HN 0.370 nan 8.270 nan 0.000 0.440 357 R N -0.980 119.513 120.500 -0.010 0.000 2.733 357 R HA 0.506 4.747 4.340 -0.166 0.000 0.272 357 R C -1.389 174.898 176.300 -0.023 0.000 1.029 357 R CA -1.345 54.746 56.100 -0.015 0.000 0.888 357 R CB 0.772 31.068 30.300 -0.006 0.000 1.251 357 R HN 0.011 nan 8.270 nan 0.000 0.464 358 L N 1.723 122.921 121.223 -0.041 0.000 2.325 358 L HA 0.309 4.549 4.340 -0.166 0.000 0.284 358 L C 0.288 177.091 176.870 -0.112 0.000 1.089 358 L CA 0.501 55.295 54.840 -0.076 0.000 0.836 358 L CB 1.419 43.438 42.059 -0.068 0.000 1.184 358 L HN 0.808 nan 8.230 nan 0.000 0.444 359 S N 3.680 119.256 115.700 -0.206 0.000 2.461 359 S HA 0.507 4.877 4.470 -0.166 0.000 0.228 359 S C 0.527 174.891 174.600 -0.394 0.000 1.005 359 S CA 0.557 58.559 58.200 -0.330 0.000 0.942 359 S CB -0.219 62.596 63.200 -0.642 0.000 0.776 359 S HN 0.959 nan 8.310 nan 0.000 0.514 360 A N -0.118 122.500 122.820 -0.336 0.000 2.441 360 A HA 0.589 4.809 4.320 -0.166 0.000 0.295 360 A C -2.219 175.278 177.584 -0.145 0.000 0.992 360 A CA -0.813 51.105 52.037 -0.198 0.000 0.603 360 A CB 0.247 19.148 19.000 -0.165 0.000 1.385 360 A HN 0.145 nan 8.150 nan 0.000 0.470 361 L N 1.224 122.411 121.223 -0.060 0.000 2.471 361 L HA 0.467 4.707 4.340 -0.166 0.000 0.263 361 L C -0.985 175.889 176.870 0.006 0.000 0.985 361 L CA -0.792 54.026 54.840 -0.038 0.000 0.868 361 L CB 1.759 43.805 42.059 -0.022 0.000 1.203 361 L HN 0.544 nan 8.230 nan 0.000 0.429 362 V N 1.653 121.578 119.914 0.019 0.000 2.406 362 V HA 0.198 4.218 4.120 -0.166 0.000 0.272 362 V C 0.082 176.213 176.094 0.061 0.000 1.043 362 V CA -0.688 61.648 62.300 0.060 0.000 0.915 362 V CB 1.288 33.168 31.823 0.095 0.000 0.988 362 V HN 0.525 nan 8.190 nan 0.000 0.466 363 D N 3.739 124.173 120.400 0.057 0.000 2.348 363 D HA 0.374 4.914 4.640 -0.166 0.000 0.253 363 D C 0.308 176.650 176.300 0.070 0.000 1.161 363 D CA 0.250 54.283 54.000 0.055 0.000 0.876 363 D CB 1.963 42.786 40.800 0.038 0.000 1.160 363 D HN 0.477 nan 8.370 nan 0.000 0.459 364 V N 0.147 120.116 119.914 0.092 0.000 3.998 364 V HA 0.851 4.871 4.120 -0.166 0.000 0.297 364 V C 0.812 176.936 176.094 0.050 0.000 1.378 364 V CA -0.684 61.693 62.300 0.129 0.000 0.949 364 V CB 0.431 32.420 31.823 0.276 0.000 1.258 364 V HN 0.459 nan 8.190 nan 0.000 0.471 365 G N -0.768 108.003 108.800 -0.048 0.000 2.509 365 G HA2 0.433 4.294 3.960 -0.166 0.000 0.269 365 G HA3 0.433 4.294 3.960 -0.166 0.000 0.269 365 G C -0.575 174.263 174.900 -0.103 0.000 1.416 365 G CA -0.890 44.003 45.100 -0.346 0.000 1.052 365 G HN 0.749 nan 8.290 nan 0.000 0.542 366 K N 1.000 121.327 120.400 -0.122 0.000 2.378 366 K HA 0.350 4.571 4.320 -0.166 0.000 0.288 366 K C -0.105 176.569 176.600 0.125 0.000 1.057 366 K CA 0.468 56.760 56.287 0.009 0.000 0.971 366 K CB 0.245 32.734 32.500 -0.019 0.000 0.975 366 K HN 0.501 nan 8.250 nan 0.000 0.475 367 T N 3.458 118.081 114.554 0.115 0.000 3.032 367 T HA -0.105 4.146 4.350 -0.166 0.000 0.453 367 T C -2.343 172.464 174.700 0.178 0.000 0.774 367 T CA -0.464 61.699 62.100 0.106 0.000 2.352 367 T CB -1.372 67.517 68.868 0.035 0.000 1.663 367 T HN 0.486 nan 8.240 nan 0.000 0.599 368 P HA 0.175 nan 4.420 nan 0.000 0.276 368 P C -0.357 176.948 177.300 0.009 0.000 1.230 368 P CA 0.077 63.163 63.100 -0.023 0.000 0.776 368 P CB 0.677 32.386 31.700 0.014 0.000 0.888 369 H N 5.582 124.551 119.070 -0.169 0.000 2.808 369 H HA 0.219 4.675 4.556 -0.166 0.000 0.268 369 H C -2.129 173.091 175.328 -0.180 0.000 1.306 369 H CA -1.841 54.141 56.048 -0.111 0.000 1.565 369 H CB 1.662 31.357 29.762 -0.112 0.000 1.632 369 H HN 0.239 nan 8.280 nan 0.000 0.525 370 P HA 0.081 nan 4.420 nan 0.000 0.235 370 P C 1.055 178.282 177.300 -0.121 0.000 1.177 370 P CA 1.409 64.415 63.100 -0.157 0.000 0.785 370 P CB 1.267 32.981 31.700 0.022 0.000 0.885 371 G N 1.887 110.540 108.800 -0.244 0.000 2.565 371 G HA2 -0.351 3.509 3.960 -0.166 0.000 0.295 371 G HA3 -0.351 3.509 3.960 -0.166 0.000 0.295 371 G C 0.967 175.884 174.900 0.029 0.000 1.165 371 G CA 0.444 45.536 45.100 -0.013 0.000 0.977 371 G HN 0.301 nan 8.290 nan 0.000 0.546 372 R N 1.663 122.167 120.500 0.007 0.000 2.334 372 R HA 0.453 4.694 4.340 -0.166 0.000 0.216 372 R C 1.354 177.665 176.300 0.019 0.000 0.905 372 R CA 1.151 57.143 56.100 -0.179 0.000 1.064 372 R CB 0.046 29.886 30.300 -0.767 0.000 1.046 372 R HN 2.010 nan 8.270 nan 0.000 0.508 373 G N 0.380 109.195 108.800 0.025 0.000 2.698 373 G HA2 -0.049 3.811 3.960 -0.166 0.000 0.225 373 G HA3 -0.049 3.811 3.960 -0.166 0.000 0.225 373 G C -1.058 173.779 174.900 -0.105 0.000 1.345 373 G CA -0.520 44.437 45.100 -0.237 0.000 0.871 373 G HN 0.351 nan 8.290 nan 0.000 0.540 374 A N 0.259 122.902 122.820 -0.295 0.000 2.446 374 A HA 0.710 4.930 4.320 -0.166 0.000 0.282 374 A C -0.290 177.375 177.584 0.134 0.000 1.102 374 A CA -0.467 51.619 52.037 0.081 0.000 0.737 374 A CB 0.857 19.942 19.000 0.141 0.000 1.212 374 A HN 0.825 nan 8.150 nan 0.000 0.434 375 N N 1.671 120.549 118.700 0.298 0.000 2.509 375 N HA 0.820 5.460 4.740 -0.166 0.000 0.287 375 N C -0.803 174.919 175.510 0.355 0.000 1.121 375 N CA 0.305 53.517 53.050 0.271 0.000 0.977 375 N CB 1.599 40.278 38.487 0.321 0.000 1.167 375 N HN 0.721 nan 8.380 nan 0.000 0.476 376 F N -2.719 117.298 119.950 0.112 0.000 2.769 376 F HA 0.349 4.781 4.527 -0.159 0.000 0.313 376 F C -1.631 174.215 175.800 0.075 0.000 1.146 376 F CA -1.296 56.750 58.000 0.077 0.000 0.934 376 F CB 0.424 39.461 39.000 0.062 0.000 1.283 376 F HN 0.026 nan 8.300 nan 0.000 0.443 377 V N 2.805 122.873 119.914 0.256 0.000 2.406 377 V HA 0.240 4.260 4.120 -0.166 0.000 0.272 377 V C -0.015 176.221 176.094 0.236 0.000 1.043 377 V CA -0.305 62.078 62.300 0.137 0.000 0.915 377 V CB 0.529 32.411 31.823 0.100 0.000 0.988 377 V HN 0.859 nan 8.190 nan 0.000 0.466 378 H N 8.620 127.726 119.070 0.060 0.000 2.580 378 H HA 0.245 4.704 4.556 -0.162 0.000 0.322 378 H C -1.519 173.825 175.328 0.028 0.000 1.082 378 H CA -1.892 54.225 56.048 0.115 0.000 1.383 378 H CB 2.272 32.082 29.762 0.081 0.000 1.450 378 H HN 0.379 nan 8.280 nan 0.000 0.505 379 P HA -0.196 nan 4.420 nan 0.000 0.217 379 P C 1.153 178.502 177.300 0.080 0.000 1.151 379 P CA 1.581 64.692 63.100 0.018 0.000 0.849 379 P CB 0.618 32.272 31.700 -0.077 0.000 0.787 380 K N -1.135 119.367 120.400 0.170 0.000 2.172 380 K HA -0.015 4.205 4.320 -0.166 0.000 0.203 380 K C 1.827 178.264 176.600 -0.273 0.000 1.040 380 K CA 0.397 56.585 56.287 -0.166 0.000 0.974 380 K CB -0.070 32.116 32.500 -0.524 0.000 0.857 380 K HN -0.045 nan 8.250 nan 0.000 0.464 381 Y N 1.250 121.422 120.300 -0.214 0.000 2.502 381 Y HA 0.231 4.672 4.550 -0.182 0.000 0.295 381 Y C 1.100 176.777 175.900 -0.371 0.000 1.193 381 Y CA 0.362 58.154 58.100 -0.513 0.000 1.295 381 Y CB -0.264 37.675 38.460 -0.868 0.000 1.059 381 Y HN 0.403 nan 8.280 nan 0.000 0.514 382 G N 0.939 109.614 108.800 -0.208 0.000 2.698 382 G HA2 -0.238 3.623 3.960 -0.166 0.000 0.233 382 G HA3 -0.238 3.623 3.960 -0.166 0.000 0.233 382 G C -2.670 172.065 174.900 -0.275 0.000 1.352 382 G CA -0.900 43.870 45.100 -0.550 0.000 0.879 382 G HN 0.079 nan 8.290 nan 0.000 0.567 383 P HA 0.414 nan 4.420 nan 0.000 0.266 383 P C 0.346 177.556 177.300 -0.150 0.000 1.215 383 P CA 0.735 63.758 63.100 -0.129 0.000 0.763 383 P CB 0.917 32.587 31.700 -0.049 0.000 0.806 384 V N 1.367 121.152 119.914 -0.216 0.000 3.158 384 V HA 0.751 4.771 4.120 -0.166 0.000 0.315 384 V C -1.467 174.560 176.094 -0.111 0.000 1.148 384 V CA -1.221 60.955 62.300 -0.206 0.000 1.042 384 V CB 2.573 34.187 31.823 -0.350 0.000 1.101 384 V HN 0.617 nan 8.190 nan 0.000 0.448 385 W N 1.741 122.940 121.300 -0.169 0.000 2.781 385 W HA 0.782 5.340 4.660 -0.170 0.000 0.333 385 W C -0.319 176.184 176.519 -0.027 0.000 1.047 385 W CA 0.080 57.406 57.345 -0.032 0.000 1.236 385 W CB 1.993 31.502 29.460 0.082 0.000 1.394 385 W HN 1.029 nan 8.180 nan 0.000 0.466 386 S N 3.467 118.868 115.700 -0.498 0.000 2.664 386 S HA 0.881 5.251 4.470 -0.166 0.000 0.304 386 S C -0.690 173.417 174.600 -0.821 0.000 1.099 386 S CA -0.738 57.208 58.200 -0.423 0.000 1.003 386 S CB 2.063 65.231 63.200 -0.053 0.000 1.092 386 S HN 0.563 nan 8.310 nan 0.000 0.525 387 T N 0.446 114.716 114.554 -0.472 0.000 2.982 387 T HA 0.629 4.880 4.350 -0.166 0.000 0.321 387 T C -0.600 173.929 174.700 -0.286 0.000 1.229 387 T CA -0.475 61.354 62.100 -0.452 0.000 1.044 387 T CB 1.241 69.854 68.868 -0.425 0.000 1.184 387 T HN 1.033 nan 8.240 nan 0.000 0.477 388 S N 2.765 118.306 115.700 -0.265 0.000 2.758 388 S HA 0.842 5.212 4.470 -0.166 0.000 0.292 388 S C -0.851 173.494 174.600 -0.425 0.000 1.131 388 S CA -0.673 57.431 58.200 -0.160 0.000 0.997 388 S CB 0.791 63.987 63.200 -0.007 0.000 1.111 388 S HN 0.849 nan 8.310 nan 0.000 0.552 389 H N -1.371 117.722 119.070 0.038 0.000 2.865 389 H HA 0.535 4.991 4.556 -0.168 0.000 0.372 389 H C 0.198 175.547 175.328 0.036 0.000 1.173 389 H CA -0.828 55.247 56.048 0.045 0.000 1.147 389 H CB 1.189 30.971 29.762 0.034 0.000 1.805 389 H HN 0.381 nan 8.280 nan 0.000 0.553 390 L N 0.204 121.511 121.223 0.140 0.000 2.253 390 L HA 0.155 4.396 4.340 -0.166 0.000 0.205 390 L C 2.260 179.170 176.870 0.066 0.000 1.078 390 L CA 1.078 55.957 54.840 0.065 0.000 0.805 390 L CB -0.026 42.035 42.059 0.003 0.000 0.963 390 L HN 0.893 nan 8.230 nan 0.000 0.459 391 G N -0.242 108.608 108.800 0.083 0.000 2.464 391 G HA2 -0.105 3.755 3.960 -0.166 0.000 0.217 391 G HA3 -0.105 3.755 3.960 -0.166 0.000 0.217 391 G C -0.023 174.896 174.900 0.031 0.000 1.138 391 G CA 0.789 45.914 45.100 0.041 0.000 0.793 391 G HN 0.508 nan 8.290 nan 0.000 0.539 392 D N -3.501 116.931 120.400 0.054 0.000 2.664 392 D HA 0.434 4.975 4.640 -0.166 0.000 0.292 392 D C 0.627 176.963 176.300 0.060 0.000 1.214 392 D CA -0.232 53.780 54.000 0.021 0.000 0.932 392 D CB 0.685 41.457 40.800 -0.046 0.000 1.420 392 D HN -0.078 nan 8.370 nan 0.000 0.471 393 G N -0.873 107.956 108.800 0.048 0.000 3.383 393 G HA2 0.317 4.177 3.960 -0.166 0.000 0.251 393 G HA3 0.317 4.177 3.960 -0.166 0.000 0.251 393 G C 0.299 175.258 174.900 0.098 0.000 1.203 393 G CA 0.208 45.355 45.100 0.079 0.000 0.852 393 G HN 0.613 nan 8.290 nan 0.000 0.531 394 S N -0.266 115.473 115.700 0.065 0.000 2.669 394 S HA 0.713 5.083 4.470 -0.166 0.000 0.270 394 S C -0.366 174.360 174.600 0.210 0.000 1.225 394 S CA -0.616 57.622 58.200 0.063 0.000 0.991 394 S CB 1.745 64.895 63.200 -0.083 0.000 0.987 394 S HN 0.071 nan 8.310 nan 0.000 0.552 395 I N 1.502 122.155 120.570 0.138 0.000 2.497 395 I HA 0.242 4.312 4.170 -0.166 0.000 0.284 395 I C -0.642 175.533 176.117 0.097 0.000 1.060 395 I CA -0.404 60.962 61.300 0.109 0.000 1.071 395 I CB 2.155 40.120 38.000 -0.059 0.000 1.216 395 I HN 0.570 nan 8.210 nan 0.000 0.442 396 S N 7.077 122.877 115.700 0.167 0.000 2.499 396 S HA 0.592 4.962 4.470 -0.166 0.000 0.279 396 S C -0.239 174.386 174.600 0.042 0.000 1.219 396 S CA -0.572 57.697 58.200 0.115 0.000 1.062 396 S CB 0.804 64.125 63.200 0.201 0.000 0.978 396 S HN 0.352 nan 8.310 nan 0.000 0.489 397 L N 4.286 125.512 121.223 0.005 0.000 2.280 397 L HA 0.570 4.810 4.340 -0.166 0.000 0.287 397 L C -0.659 176.180 176.870 -0.052 0.000 1.023 397 L CA -0.408 54.407 54.840 -0.042 0.000 0.819 397 L CB 0.632 42.653 42.059 -0.064 0.000 1.212 397 L HN 0.499 nan 8.230 nan 0.000 0.420 398 I N 2.366 122.963 120.570 0.045 0.000 2.378 398 I HA 0.352 4.422 4.170 -0.166 0.000 0.291 398 I C 0.937 177.064 176.117 0.018 0.000 0.992 398 I CA -0.475 60.872 61.300 0.078 0.000 1.154 398 I CB 1.864 40.017 38.000 0.255 0.000 1.315 398 I HN 0.642 nan 8.210 nan 0.000 0.448 399 G N 2.867 111.613 108.800 -0.091 0.000 2.380 399 G HA2 0.280 4.140 3.960 -0.166 0.000 0.242 399 G HA3 0.280 4.140 3.960 -0.166 0.000 0.242 399 G C 0.631 175.372 174.900 -0.266 0.000 1.298 399 G CA -0.014 44.986 45.100 -0.166 0.000 0.878 399 G HN 0.754 nan 8.290 nan 0.000 0.542 400 T N -1.352 113.041 114.554 -0.268 0.000 3.231 400 T HA 0.202 4.453 4.350 -0.166 0.000 0.292 400 T C -0.100 174.357 174.700 -0.405 0.000 1.001 400 T CA -0.318 61.571 62.100 -0.353 0.000 0.920 400 T CB 0.594 69.505 68.868 0.071 0.000 1.140 400 T HN 0.367 nan 8.240 nan 0.000 0.525 401 D N 1.756 121.928 120.400 -0.379 0.000 2.458 401 D HA 0.416 4.956 4.640 -0.166 0.000 0.258 401 D C -1.983 174.195 176.300 -0.204 0.000 1.134 401 D CA -2.464 51.427 54.000 -0.182 0.000 0.915 401 D CB 1.905 42.714 40.800 0.014 0.000 1.028 401 D HN -0.007 nan 8.370 nan 0.000 0.508 402 P HA -0.097 nan 4.420 nan 0.000 0.217 402 P C 1.079 178.348 177.300 -0.051 0.000 1.150 402 P CA 1.078 64.070 63.100 -0.180 0.000 0.832 402 P CB 0.511 32.189 31.700 -0.036 0.000 0.787 403 K N -0.571 119.833 120.400 0.006 0.000 1.965 403 K HA -0.065 4.155 4.320 -0.166 0.000 0.214 403 K C 1.648 178.237 176.600 -0.018 0.000 1.046 403 K CA 1.434 57.731 56.287 0.017 0.000 0.944 403 K CB -0.436 32.092 32.500 0.046 0.000 0.726 403 K HN 0.089 nan 8.250 nan 0.000 0.441 404 N N 0.193 118.893 118.700 -0.001 0.000 2.373 404 N HA -0.028 4.613 4.740 -0.166 0.000 0.181 404 N C -0.105 175.217 175.510 -0.312 0.000 1.082 404 N CA 0.737 53.723 53.050 -0.105 0.000 0.885 404 N CB 0.423 38.875 38.487 -0.057 0.000 0.977 404 N HN 0.268 nan 8.380 nan 0.000 0.462 405 H N -0.479 118.555 119.070 -0.061 0.000 2.439 405 H HA 0.207 4.662 4.556 -0.168 0.000 0.230 405 H C -1.702 173.526 175.328 -0.167 0.000 1.420 405 H CA -1.192 54.814 56.048 -0.070 0.000 1.305 405 H CB 1.127 30.926 29.762 0.061 0.000 1.667 405 H HN 0.052 nan 8.280 nan 0.000 0.515 406 P HA -0.218 nan 4.420 nan 0.000 0.222 406 P C 1.339 178.521 177.300 -0.197 0.000 1.147 406 P CA 1.048 64.053 63.100 -0.157 0.000 0.790 406 P CB 0.570 32.201 31.700 -0.116 0.000 0.780 407 Q N -0.824 118.801 119.800 -0.291 0.000 2.297 407 Q HA -0.140 4.100 4.340 -0.166 0.000 0.204 407 Q C 1.072 176.863 176.000 -0.348 0.000 0.962 407 Q CA 1.470 57.044 55.803 -0.382 0.000 0.879 407 Q CB -0.929 27.463 28.738 -0.576 0.000 0.947 407 Q HN 0.295 nan 8.270 nan 0.000 0.462 408 Y N 0.754 121.015 120.300 -0.066 0.000 2.442 408 Y HA 0.496 5.024 4.550 -0.037 0.000 0.250 408 Y C 1.108 176.852 175.900 -0.259 0.000 1.113 408 Y CA -0.860 57.167 58.100 -0.122 0.000 1.273 408 Y CB -0.100 38.324 38.460 -0.059 0.000 1.138 408 Y HN 0.108 nan 8.280 nan 0.000 0.522 409 A N -0.063 122.586 122.820 -0.284 0.000 2.548 409 A HA 0.136 4.356 4.320 -0.166 0.000 0.247 409 A C 0.002 177.154 177.584 -0.720 0.000 1.067 409 A CA 0.020 51.572 52.037 -0.808 0.000 0.757 409 A CB -1.073 17.297 19.000 -1.049 0.000 0.996 409 A HN 0.736 nan 8.150 nan 0.000 0.504 410 W N 0.205 121.471 121.300 -0.056 0.000 3.834 410 W HA -0.211 4.376 4.660 -0.121 0.000 0.320 410 W C 0.302 176.804 176.519 -0.028 0.000 1.201 410 W CA 0.666 57.977 57.345 -0.058 0.000 0.701 410 W CB -1.644 27.774 29.460 -0.069 0.000 2.264 410 W HN 0.661 nan 8.180 nan 0.000 1.413 411 K N 1.131 121.574 120.400 0.072 0.000 2.259 411 K HA 0.309 4.530 4.320 -0.166 0.000 0.252 411 K C 0.318 176.912 176.600 -0.010 0.000 0.936 411 K CA -1.212 55.098 56.287 0.039 0.000 0.810 411 K CB 1.536 34.046 32.500 0.018 0.000 1.143 411 K HN -0.168 nan 8.250 nan 0.000 0.427 412 K N 3.597 123.992 120.400 -0.008 0.000 2.054 412 K HA 0.018 4.238 4.320 -0.166 0.000 0.242 412 K C 0.807 177.314 176.600 -0.155 0.000 1.157 412 K CA 0.001 56.264 56.287 -0.039 0.000 1.079 412 K CB 0.057 32.557 32.500 -0.000 0.000 1.331 412 K HN 0.434 nan 8.250 nan 0.000 0.317 413 V N 2.523 122.263 119.914 -0.290 0.000 2.380 413 V HA -0.216 3.804 4.120 -0.166 0.000 0.251 413 V C 0.871 176.516 176.094 -0.748 0.000 1.063 413 V CA 2.184 64.087 62.300 -0.661 0.000 1.055 413 V CB -0.167 31.127 31.823 -0.882 0.000 0.657 413 V HN 0.843 nan 8.190 nan 0.000 0.455 414 A N -1.681 120.884 122.820 -0.425 0.000 2.515 414 A HA 0.765 4.985 4.320 -0.166 0.000 0.299 414 A C -0.923 176.617 177.584 -0.073 0.000 1.179 414 A CA -0.515 51.389 52.037 -0.222 0.000 0.656 414 A CB 1.688 20.596 19.000 -0.153 0.000 1.306 414 A HN 0.205 nan 8.150 nan 0.000 0.459 415 E N -0.607 119.592 120.200 -0.001 0.000 2.390 415 E HA 0.701 4.952 4.350 -0.166 0.000 0.277 415 E C -1.882 174.745 176.600 0.046 0.000 0.939 415 E CA -0.487 55.926 56.400 0.021 0.000 0.769 415 E CB 1.969 31.678 29.700 0.016 0.000 1.251 415 E HN 0.599 nan 8.360 nan 0.000 0.450 416 L N 1.758 122.994 121.223 0.022 0.000 2.327 416 L HA 0.536 4.777 4.340 -0.166 0.000 0.258 416 L C -0.895 176.033 176.870 0.096 0.000 1.024 416 L CA -1.132 53.721 54.840 0.020 0.000 0.825 416 L CB 2.094 43.993 42.059 -0.267 0.000 1.386 416 L HN 0.403 nan 8.230 nan 0.000 0.417 417 Q N 0.784 120.737 119.800 0.254 0.000 2.340 417 Q HA 0.530 4.770 4.340 -0.166 0.000 0.268 417 Q C -0.152 176.136 176.000 0.481 0.000 1.031 417 Q CA -0.401 55.572 55.803 0.284 0.000 0.804 417 Q CB 2.372 31.250 28.738 0.232 0.000 1.286 417 Q HN 0.820 nan 8.270 nan 0.000 0.448 418 G N 0.615 109.593 108.800 0.296 0.000 2.606 418 G HA2 0.167 4.027 3.960 -0.166 0.000 0.262 418 G HA3 0.167 4.027 3.960 -0.166 0.000 0.262 418 G C 0.463 175.348 174.900 -0.024 0.000 1.394 418 G CA -0.250 44.911 45.100 0.101 0.000 1.044 418 G HN 0.541 nan 8.290 nan 0.000 0.553 419 Q N -0.666 118.981 119.800 -0.255 0.000 2.291 419 Q HA 0.239 4.479 4.340 -0.166 0.000 0.205 419 Q C 1.077 177.082 176.000 0.008 0.000 0.970 419 Q CA 0.849 56.591 55.803 -0.102 0.000 0.876 419 Q CB 0.118 28.755 28.738 -0.169 0.000 0.935 419 Q HN 0.719 nan 8.270 nan 0.000 0.455 420 G N -0.803 108.004 108.800 0.013 0.000 2.345 420 G HA2 0.288 4.148 3.960 -0.166 0.000 0.285 420 G HA3 0.288 4.148 3.960 -0.166 0.000 0.285 420 G C -0.795 174.129 174.900 0.040 0.000 1.297 420 G CA -0.709 44.410 45.100 0.032 0.000 0.875 420 G HN 0.196 nan 8.290 nan 0.000 0.506 421 G N -1.880 106.945 108.800 0.041 0.000 2.563 421 G HA2 0.598 4.458 3.960 -0.166 0.000 0.283 421 G HA3 0.598 4.458 3.960 -0.166 0.000 0.283 421 G C 1.315 176.251 174.900 0.060 0.000 1.309 421 G CA 1.145 46.278 45.100 0.055 0.000 1.022 421 G HN 2.448 nan 8.290 nan 0.000 0.501 422 G N -1.836 107.009 108.800 0.075 0.000 2.141 422 G HA2 -0.187 3.673 3.960 -0.166 0.000 0.242 422 G HA3 -0.187 3.673 3.960 -0.166 0.000 0.242 422 G C 0.643 175.611 174.900 0.113 0.000 0.982 422 G CA 0.807 45.976 45.100 0.115 0.000 0.662 422 G HN 1.316 nan 8.290 nan 0.000 0.527 423 S N -0.943 114.802 115.700 0.076 0.000 2.576 423 S HA 0.614 4.985 4.470 -0.166 0.000 0.276 423 S C 1.139 175.736 174.600 -0.004 0.000 1.339 423 S CA 0.155 58.392 58.200 0.062 0.000 1.039 423 S CB 1.115 64.358 63.200 0.071 0.000 0.902 423 S HN 0.501 nan 8.310 nan 0.000 0.516 424 L N 3.266 124.476 121.223 -0.023 0.000 2.806 424 L HA 0.593 4.833 4.340 -0.166 0.000 0.242 424 L C -0.959 175.601 176.870 -0.516 0.000 1.068 424 L CA 0.758 55.411 54.840 -0.312 0.000 0.923 424 L CB 0.226 42.165 42.059 -0.200 0.000 1.364 424 L HN 0.655 nan 8.230 nan 0.000 0.511 425 F N -0.826 119.238 119.950 0.189 0.000 2.601 425 F HA 0.532 4.959 4.527 -0.167 0.000 0.309 425 F C -0.464 175.419 175.800 0.140 0.000 1.089 425 F CA -0.824 57.274 58.000 0.163 0.000 0.940 425 F CB 2.087 41.172 39.000 0.142 0.000 1.273 425 F HN -0.357 nan 8.300 nan 0.000 0.450 426 I N 2.532 123.269 120.570 0.278 0.000 2.608 426 I HA 0.657 4.727 4.170 -0.166 0.000 0.295 426 I C -1.447 174.833 176.117 0.271 0.000 1.049 426 I CA -0.675 60.758 61.300 0.223 0.000 1.063 426 I CB 1.810 39.854 38.000 0.074 0.000 1.248 426 I HN 0.595 nan 8.210 nan 0.000 0.424 427 K N 3.543 124.155 120.400 0.353 0.000 2.527 427 K HA 0.712 4.932 4.320 -0.166 0.000 0.260 427 K C -1.135 175.783 176.600 0.530 0.000 0.937 427 K CA -0.417 56.128 56.287 0.429 0.000 0.826 427 K CB 2.225 35.002 32.500 0.462 0.000 1.359 427 K HN 0.665 nan 8.250 nan 0.000 0.434 428 T N 0.259 115.071 114.554 0.431 0.000 2.665 428 T HA 0.459 4.709 4.350 -0.166 0.000 0.303 428 T C -2.203 172.430 174.700 -0.111 0.000 1.334 428 T CA -0.465 61.804 62.100 0.281 0.000 1.011 428 T CB 0.755 69.745 68.868 0.202 0.000 1.573 428 T HN 0.572 nan 8.240 nan 0.000 0.492 429 H N 0.003 118.883 119.070 -0.316 0.000 3.046 429 H HA 0.347 4.804 4.556 -0.165 0.000 0.363 429 H C -2.444 172.819 175.328 -0.108 0.000 1.203 429 H CA -1.322 54.500 56.048 -0.377 0.000 1.169 429 H CB 2.374 31.592 29.762 -0.907 0.000 1.851 429 H HN 0.339 nan 8.280 nan 0.000 0.546 430 P HA -0.149 nan 4.420 nan 0.000 0.217 430 P C 0.935 178.312 177.300 0.128 0.000 1.151 430 P CA 1.442 64.515 63.100 -0.045 0.000 0.849 430 P CB 0.414 32.017 31.700 -0.161 0.000 0.787 431 K N -1.184 119.435 120.400 0.364 0.000 2.393 431 K HA 0.149 4.369 4.320 -0.166 0.000 0.193 431 K C 1.003 177.722 176.600 0.199 0.000 1.026 431 K CA 0.291 56.731 56.287 0.256 0.000 1.064 431 K CB 0.006 32.657 32.500 0.252 0.000 0.833 431 K HN 0.097 nan 8.250 nan 0.000 0.521 432 S N 0.837 116.670 115.700 0.222 0.000 2.617 432 S HA 0.206 4.576 4.470 -0.166 0.000 0.283 432 S C 0.697 175.369 174.600 0.120 0.000 1.189 432 S CA -0.572 57.768 58.200 0.234 0.000 1.036 432 S CB 1.175 64.615 63.200 0.401 0.000 1.014 432 S HN 0.225 nan 8.310 nan 0.000 0.522 433 S N 1.977 117.692 115.700 0.025 0.000 2.663 433 S HA 0.369 4.739 4.470 -0.166 0.000 0.243 433 S C -0.208 174.202 174.600 -0.317 0.000 1.009 433 S CA -0.432 57.675 58.200 -0.154 0.000 0.988 433 S CB -0.386 62.688 63.200 -0.210 0.000 0.896 433 S HN 0.781 nan 8.310 nan 0.000 0.502 434 H N 0.188 119.293 119.070 0.057 0.000 2.710 434 H HA 0.764 5.220 4.556 -0.166 0.000 0.361 434 H C -1.235 174.066 175.328 -0.046 0.000 1.175 434 H CA -0.904 55.117 56.048 -0.045 0.000 1.206 434 H CB 1.680 31.369 29.762 -0.121 0.000 1.750 434 H HN 0.188 nan 8.280 nan 0.000 0.553 435 L N 2.540 123.762 121.223 -0.002 0.000 2.446 435 L HA 0.338 4.578 4.340 -0.166 0.000 0.268 435 L C -1.845 175.075 176.870 0.083 0.000 0.975 435 L CA -0.400 54.480 54.840 0.068 0.000 0.848 435 L CB 0.286 42.325 42.059 -0.033 0.000 1.225 435 L HN 0.530 nan 8.230 nan 0.000 0.410 436 Y N 4.085 124.581 120.300 0.326 0.000 2.334 436 Y HA 0.669 5.119 4.550 -0.166 0.000 0.328 436 Y C 0.146 176.217 175.900 0.286 0.000 1.130 436 Y CA -0.583 57.706 58.100 0.316 0.000 1.163 436 Y CB 1.908 40.576 38.460 0.347 0.000 1.207 436 Y HN 0.411 nan 8.280 nan 0.000 0.471 437 V N 1.664 121.811 119.914 0.389 0.000 2.612 437 V HA 0.541 4.561 4.120 -0.166 0.000 0.301 437 V C -1.059 175.166 176.094 0.218 0.000 1.059 437 V CA -0.860 61.612 62.300 0.288 0.000 0.886 437 V CB 1.366 33.324 31.823 0.226 0.000 1.007 437 V HN 0.802 nan 8.190 nan 0.000 0.426 438 D N 3.296 123.840 120.400 0.240 0.000 2.411 438 D HA 0.485 5.026 4.640 -0.166 0.000 0.251 438 D C 0.343 176.706 176.300 0.106 0.000 1.201 438 D CA 0.072 54.176 54.000 0.175 0.000 0.996 438 D CB 1.753 42.699 40.800 0.242 0.000 1.101 438 D HN 0.804 nan 8.370 nan 0.000 0.504 439 T N -1.202 113.383 114.554 0.052 0.000 3.967 439 T HA 0.180 4.430 4.350 -0.166 0.000 0.262 439 T C 0.699 175.393 174.700 -0.010 0.000 0.966 439 T CA -0.154 61.962 62.100 0.027 0.000 1.169 439 T CB -0.952 67.913 68.868 -0.004 0.000 1.038 439 T HN 0.340 nan 8.240 nan 0.000 0.541 440 T N 1.027 115.565 114.554 -0.027 0.000 2.680 440 T HA -0.116 4.134 4.350 -0.166 0.000 0.268 440 T C 0.752 175.192 174.700 -0.434 0.000 1.033 440 T CA 1.739 63.709 62.100 -0.216 0.000 1.152 440 T CB -0.347 68.377 68.868 -0.241 0.000 0.859 440 T HN 0.558 nan 8.240 nan 0.000 0.452 441 F N 1.033 120.992 119.950 0.016 0.000 2.639 441 F HA 0.343 4.770 4.527 -0.167 0.000 0.300 441 F C 1.026 176.809 175.800 -0.029 0.000 1.109 441 F CA -1.149 56.842 58.000 -0.015 0.000 1.335 441 F CB -0.224 38.766 39.000 -0.016 0.000 1.014 441 F HN 0.036 nan 8.300 nan 0.000 0.537 442 N N 3.619 122.363 118.700 0.074 0.000 2.468 442 N HA -0.004 4.636 4.740 -0.166 0.000 0.265 442 N C -1.491 174.029 175.510 0.016 0.000 1.199 442 N CA -0.799 52.274 53.050 0.038 0.000 0.928 442 N CB 1.178 39.668 38.487 0.006 0.000 1.059 442 N HN 0.002 nan 8.380 nan 0.000 0.467 443 P HA -0.078 nan 4.420 nan 0.000 0.231 443 P C -0.337 176.951 177.300 -0.019 0.000 1.158 443 P CA 0.767 63.865 63.100 -0.003 0.000 0.763 443 P CB 0.171 31.868 31.700 -0.006 0.000 0.805 444 D N -0.733 119.653 120.400 -0.022 0.000 2.274 444 D HA 0.415 4.955 4.640 -0.166 0.000 0.239 444 D C 1.370 177.643 176.300 -0.045 0.000 1.104 444 D CA -0.436 53.545 54.000 -0.031 0.000 0.840 444 D CB 1.266 42.050 40.800 -0.026 0.000 1.100 444 D HN -0.166 nan 8.370 nan 0.000 0.477 445 A N 4.554 127.344 122.820 -0.050 0.000 1.883 445 A HA -0.216 4.004 4.320 -0.166 0.000 0.217 445 A C 2.079 179.620 177.584 -0.071 0.000 1.186 445 A CA 1.532 53.531 52.037 -0.064 0.000 0.624 445 A CB -0.433 18.531 19.000 -0.059 0.000 0.822 445 A HN 0.711 nan 8.150 nan 0.000 0.444 446 R N -0.506 119.955 120.500 -0.064 0.000 2.096 446 R HA -0.046 4.194 4.340 -0.166 0.000 0.235 446 R C 1.904 178.153 176.300 -0.084 0.000 1.127 446 R CA 1.577 57.632 56.100 -0.075 0.000 0.968 446 R CB -0.338 29.925 30.300 -0.062 0.000 0.861 446 R HN 0.585 nan 8.270 nan 0.000 0.440 447 I N 0.370 120.899 120.570 -0.068 0.000 2.233 447 I HA -0.220 3.850 4.170 -0.166 0.000 0.243 447 I C 2.245 178.313 176.117 -0.083 0.000 1.093 447 I CA 1.383 62.641 61.300 -0.070 0.000 1.380 447 I CB -0.205 37.767 38.000 -0.046 0.000 1.067 447 I HN 0.296 nan 8.210 nan 0.000 0.413 448 S N 0.033 115.685 115.700 -0.079 0.000 2.474 448 S HA -0.181 4.190 4.470 -0.166 0.000 0.235 448 S C 1.614 176.150 174.600 -0.107 0.000 0.997 448 S CA 0.778 58.923 58.200 -0.092 0.000 0.949 448 S CB -0.343 62.793 63.200 -0.106 0.000 0.766 448 S HN 0.526 nan 8.310 nan 0.000 0.517 449 Q N 1.308 121.039 119.800 -0.115 0.000 2.280 449 Q HA 0.277 4.517 4.340 -0.166 0.000 0.201 449 Q C 0.080 175.972 176.000 -0.180 0.000 0.890 449 Q CA -0.016 55.709 55.803 -0.131 0.000 0.947 449 Q CB 0.601 29.265 28.738 -0.122 0.000 1.081 449 Q HN 0.738 nan 8.270 nan 0.000 0.502 450 S N -1.062 114.529 115.700 -0.182 0.000 2.627 450 S HA 0.756 5.126 4.470 -0.166 0.000 0.283 450 S C -0.468 174.009 174.600 -0.204 0.000 1.127 450 S CA -0.916 57.137 58.200 -0.245 0.000 0.863 450 S CB 1.854 64.914 63.200 -0.233 0.000 1.121 450 S HN 0.061 nan 8.310 nan 0.000 0.479 451 V N -1.719 118.050 119.914 -0.242 0.000 3.046 451 V HA 1.022 5.042 4.120 -0.166 0.000 0.316 451 V C -0.020 175.998 176.094 -0.127 0.000 1.104 451 V CA -0.865 61.357 62.300 -0.131 0.000 1.006 451 V CB 1.024 32.809 31.823 -0.064 0.000 1.058 451 V HN 1.523 nan 8.190 nan 0.000 0.440 452 A N 2.019 124.783 122.820 -0.095 0.000 2.306 452 A HA 0.902 5.122 4.320 -0.166 0.000 0.330 452 A C -0.572 176.968 177.584 -0.073 0.000 1.146 452 A CA -0.656 51.251 52.037 -0.217 0.000 0.827 452 A CB 1.487 20.194 19.000 -0.489 0.000 1.178 452 A HN 1.600 nan 8.150 nan 0.000 0.490 453 V N 1.519 121.320 119.914 -0.190 0.000 2.569 453 V HA 0.482 4.503 4.120 -0.166 0.000 0.301 453 V C -1.243 174.722 176.094 -0.216 0.000 1.044 453 V CA -0.322 61.856 62.300 -0.202 0.000 0.874 453 V CB 1.000 32.652 31.823 -0.284 0.000 1.002 453 V HN 0.716 nan 8.190 nan 0.000 0.424 454 F N 1.641 121.569 119.950 -0.037 0.000 2.458 454 F HA 0.550 4.979 4.527 -0.163 0.000 0.330 454 F C 0.377 176.170 175.800 -0.011 0.000 1.082 454 F CA -0.722 57.284 58.000 0.010 0.000 0.995 454 F CB 1.333 40.331 39.000 -0.004 0.000 1.170 454 F HN 0.454 nan 8.300 nan 0.000 0.478 455 D N 2.434 122.926 120.400 0.152 0.000 2.313 455 D HA 0.229 4.769 4.640 -0.166 0.000 0.239 455 D C 0.730 177.002 176.300 -0.047 0.000 1.142 455 D CA 0.041 54.049 54.000 0.014 0.000 0.847 455 D CB 0.901 41.707 40.800 0.011 0.000 1.082 455 D HN 0.499 nan 8.370 nan 0.000 0.480 456 L N 3.110 124.239 121.223 -0.156 0.000 2.465 456 L HA -0.022 4.218 4.340 -0.166 0.000 0.224 456 L C 1.884 178.667 176.870 -0.145 0.000 1.145 456 L CA 0.719 55.431 54.840 -0.214 0.000 0.834 456 L CB -0.038 41.829 42.059 -0.320 0.000 0.944 456 L HN 0.293 nan 8.230 nan 0.000 0.451 457 K N -0.243 120.088 120.400 -0.116 0.000 2.426 457 K HA 0.030 4.250 4.320 -0.166 0.000 0.193 457 K C 0.281 176.846 176.600 -0.058 0.000 1.028 457 K CA 0.114 56.352 56.287 -0.082 0.000 1.047 457 K CB 0.191 32.647 32.500 -0.074 0.000 0.821 457 K HN 0.043 nan 8.250 nan 0.000 0.513 458 N N 0.609 119.282 118.700 -0.046 0.000 2.785 458 N HA 0.099 4.740 4.740 -0.166 0.000 0.224 458 N C 0.027 175.549 175.510 0.020 0.000 1.448 458 N CA -0.055 52.986 53.050 -0.015 0.000 0.748 458 N CB 0.089 38.572 38.487 -0.007 0.000 1.385 458 N HN -0.075 nan 8.380 nan 0.000 0.538 459 L N -0.327 120.905 121.223 0.015 0.000 2.265 459 L HA -0.062 4.178 4.340 -0.166 0.000 0.215 459 L C 0.976 177.924 176.870 0.131 0.000 1.117 459 L CA 0.884 55.775 54.840 0.085 0.000 0.782 459 L CB 0.013 42.110 42.059 0.062 0.000 0.914 459 L HN 0.366 nan 8.230 nan 0.000 0.441 460 D N 0.654 121.107 120.400 0.088 0.000 2.219 460 D HA -0.026 4.514 4.640 -0.166 0.000 0.205 460 D C 1.150 177.496 176.300 0.077 0.000 0.970 460 D CA 0.704 54.756 54.000 0.086 0.000 0.851 460 D CB 0.059 40.893 40.800 0.057 0.000 0.943 460 D HN 0.266 nan 8.370 nan 0.000 0.488 461 A N 1.126 123.983 122.820 0.061 0.000 2.407 461 A HA 0.126 4.347 4.320 -0.166 0.000 0.248 461 A C 0.675 178.275 177.584 0.026 0.000 1.082 461 A CA -0.247 51.804 52.037 0.024 0.000 0.785 461 A CB 0.530 19.533 19.000 0.005 0.000 1.020 461 A HN -0.007 nan 8.150 nan 0.000 0.489 462 K N 0.768 121.125 120.400 -0.071 0.000 2.180 462 K HA 0.267 4.488 4.320 -0.166 0.000 0.251 462 K C -0.281 176.115 176.600 -0.340 0.000 1.014 462 K CA -0.269 55.893 56.287 -0.208 0.000 0.913 462 K CB 0.172 32.462 32.500 -0.350 0.000 1.008 462 K HN 0.689 nan 8.250 nan 0.000 0.490 463 Y N -0.212 119.826 120.300 -0.436 0.000 2.330 463 Y HA 0.191 4.640 4.550 -0.167 0.000 0.341 463 Y C -0.129 175.554 175.900 -0.360 0.000 1.278 463 Y CA -0.678 57.006 58.100 -0.693 0.000 1.453 463 Y CB 0.291 38.035 38.460 -1.193 0.000 1.342 463 Y HN 0.441 nan 8.280 nan 0.000 0.590 464 Q N 0.625 120.393 119.800 -0.054 0.000 2.257 464 Q HA 0.659 4.899 4.340 -0.166 0.000 0.262 464 Q C -1.472 174.555 176.000 0.044 0.000 0.997 464 Q CA -1.293 54.497 55.803 -0.022 0.000 0.873 464 Q CB 2.583 31.289 28.738 -0.054 0.000 1.312 464 Q HN 0.639 nan 8.270 nan 0.000 0.450 465 V N 3.093 123.010 119.914 0.005 0.000 2.334 465 V HA 0.234 4.254 4.120 -0.166 0.000 0.281 465 V C -0.838 175.145 176.094 -0.185 0.000 1.016 465 V CA -0.696 61.564 62.300 -0.067 0.000 0.832 465 V CB 1.057 32.860 31.823 -0.033 0.000 0.999 465 V HN 0.539 nan 8.190 nan 0.000 0.439 466 L N 8.739 129.796 121.223 -0.276 0.000 2.265 466 L HA 0.447 4.688 4.340 -0.166 0.000 0.288 466 L C -1.892 174.535 176.870 -0.738 0.000 1.058 466 L CA -1.840 52.681 54.840 -0.531 0.000 0.809 466 L CB 1.238 43.025 42.059 -0.453 0.000 1.179 466 L HN 0.420 nan 8.230 nan 0.000 0.429 467 P HA 0.115 nan 4.420 nan 0.000 0.238 467 P C 0.921 177.599 177.300 -1.037 0.000 1.794 467 P CA -0.304 62.298 63.100 -0.830 0.000 1.088 467 P CB 0.335 31.643 31.700 -0.652 0.000 1.923 468 I N 2.074 122.193 120.570 -0.752 0.000 2.127 468 I HA -0.242 3.828 4.170 -0.166 0.000 0.241 468 I C 2.357 178.347 176.117 -0.212 0.000 1.075 468 I CA 1.693 62.707 61.300 -0.477 0.000 1.334 468 I CB -1.988 35.714 38.000 -0.497 0.000 1.040 468 I HN 0.181 nan 8.210 nan 0.000 0.405 469 A N 0.244 122.945 122.820 -0.200 0.000 1.902 469 A HA -0.237 3.984 4.320 -0.166 0.000 0.217 469 A C 2.379 179.924 177.584 -0.065 0.000 1.181 469 A CA 1.752 53.729 52.037 -0.101 0.000 0.623 469 A CB -0.725 18.214 19.000 -0.102 0.000 0.818 469 A HN 0.548 nan 8.150 nan 0.000 0.443 470 E N -1.433 118.697 120.200 -0.116 0.000 2.150 470 E HA -0.211 4.039 4.350 -0.166 0.000 0.193 470 E C 1.612 178.270 176.600 0.097 0.000 0.985 470 E CA 1.093 57.464 56.400 -0.049 0.000 0.814 470 E CB -0.181 29.456 29.700 -0.105 0.000 0.752 470 E HN 0.765 nan 8.360 nan 0.000 0.466 471 W N 0.420 121.671 121.300 -0.083 0.000 2.425 471 W HA 0.100 4.660 4.660 -0.167 0.000 0.277 471 W C 2.334 178.807 176.519 -0.077 0.000 1.231 471 W CA 0.878 58.173 57.345 -0.083 0.000 1.248 471 W CB -0.818 28.580 29.460 -0.103 0.000 1.117 471 W HN 0.195 nan 8.180 nan 0.000 0.568 472 A N -0.070 122.844 122.820 0.157 0.000 2.015 472 A HA -0.144 4.076 4.320 -0.166 0.000 0.219 472 A C 0.644 178.251 177.584 0.039 0.000 1.163 472 A CA 1.435 53.513 52.037 0.068 0.000 0.646 472 A CB -0.696 18.326 19.000 0.038 0.000 0.806 472 A HN 0.177 nan 8.150 nan 0.000 0.448 473 D N -1.913 118.512 120.400 0.043 0.000 3.133 473 D HA -0.132 4.408 4.640 -0.166 0.000 0.239 473 D C 0.157 176.463 176.300 0.010 0.000 1.136 473 D CA 0.698 54.712 54.000 0.023 0.000 0.898 473 D CB -1.410 39.400 40.800 0.017 0.000 0.959 473 D HN 0.398 nan 8.370 nan 0.000 0.415 474 L N 0.521 121.747 121.223 0.005 0.000 2.701 474 L HA 0.435 4.676 4.340 -0.166 0.000 0.238 474 L C 1.960 178.829 176.870 -0.003 0.000 1.106 474 L CA 0.260 55.102 54.840 0.002 0.000 0.898 474 L CB -0.039 42.021 42.059 0.003 0.000 1.188 474 L HN 0.632 nan 8.230 nan 0.000 0.508 475 G N 1.690 110.487 108.800 -0.006 0.000 2.512 475 G HA2 -0.258 3.602 3.960 -0.166 0.000 0.240 475 G HA3 -0.258 3.602 3.960 -0.166 0.000 0.240 475 G C -0.101 174.791 174.900 -0.015 0.000 1.246 475 G CA 0.045 45.140 45.100 -0.009 0.000 0.919 475 G HN 0.447 nan 8.290 nan 0.000 0.577 476 E N 0.597 120.788 120.200 -0.014 0.000 2.425 476 E HA 0.467 4.717 4.350 -0.166 0.000 0.258 476 E C 0.560 177.145 176.600 -0.025 0.000 1.151 476 E CA 0.042 56.430 56.400 -0.020 0.000 0.958 476 E CB 0.788 30.479 29.700 -0.016 0.000 0.968 476 E HN 2.531 nan 8.360 nan 0.000 0.451 477 G N -0.222 108.557 108.800 -0.035 0.000 2.459 477 G HA2 0.124 3.984 3.960 -0.166 0.000 0.685 477 G HA3 0.124 3.984 3.960 -0.166 0.000 0.685 477 G C 0.308 175.168 174.900 -0.067 0.000 1.303 477 G CA -0.108 44.963 45.100 -0.048 0.000 0.907 477 G HN 0.800 nan 8.290 nan 0.000 0.632 478 A N 0.386 123.149 122.820 -0.096 0.000 1.940 478 A HA 0.192 4.412 4.320 -0.166 0.000 0.219 478 A C 1.638 179.148 177.584 -0.123 0.000 1.176 478 A CA 2.374 54.337 52.037 -0.124 0.000 0.631 478 A CB -0.661 18.230 19.000 -0.182 0.000 0.814 478 A HN 1.810 nan 8.150 nan 0.000 0.446 479 K N -0.689 119.645 120.400 -0.110 0.000 3.156 479 K HA -0.187 4.033 4.320 -0.166 0.000 0.266 479 K C -0.655 175.893 176.600 -0.086 0.000 0.966 479 K CA 0.610 56.852 56.287 -0.076 0.000 0.719 479 K CB -1.273 31.193 32.500 -0.057 0.000 1.333 479 K HN 0.610 nan 8.250 nan 0.000 0.468 480 R N 0.691 121.113 120.500 -0.130 0.000 2.421 480 R HA 0.124 4.365 4.340 -0.166 0.000 0.305 480 R C 0.364 176.669 176.300 0.008 0.000 1.039 480 R CA -0.219 55.804 56.100 -0.129 0.000 1.003 480 R CB 0.659 30.781 30.300 -0.296 0.000 0.959 480 R HN -0.010 nan 8.270 nan 0.000 0.427 481 V N 4.665 124.570 119.914 -0.014 0.000 2.546 481 V HA 0.325 4.345 4.120 -0.166 0.000 0.284 481 V C -0.023 176.128 176.094 0.095 0.000 1.050 481 V CA -0.244 62.079 62.300 0.037 0.000 0.981 481 V CB 1.610 33.411 31.823 -0.037 0.000 0.990 481 V HN 0.475 nan 8.190 nan 0.000 0.474 482 V N 5.361 125.361 119.914 0.143 0.000 2.891 482 V HA 0.514 4.534 4.120 -0.166 0.000 0.304 482 V C -0.561 175.558 176.094 0.042 0.000 1.171 482 V CA -0.344 62.043 62.300 0.146 0.000 0.943 482 V CB 1.762 33.684 31.823 0.164 0.000 1.037 482 V HN 1.078 nan 8.190 nan 0.000 0.427 483 Q N 4.454 124.253 119.800 -0.001 0.000 2.779 483 Q HA -0.116 4.124 4.340 -0.166 0.000 0.160 483 Q C -2.647 173.225 176.000 -0.212 0.000 1.477 483 Q CA 0.262 55.859 55.803 -0.343 0.000 0.547 483 Q CB -0.110 28.108 28.738 -0.866 0.000 0.695 483 Q HN 0.583 nan 8.270 nan 0.000 0.316 484 P HA 0.278 nan 4.420 nan 0.000 0.278 484 P C -1.176 175.953 177.300 -0.285 0.000 1.238 484 P CA 0.029 62.871 63.100 -0.430 0.000 0.794 484 P CB 1.105 32.681 31.700 -0.206 0.000 0.955 485 E N 1.552 121.556 120.200 -0.327 0.000 2.347 485 E HA 0.343 4.594 4.350 -0.166 0.000 0.285 485 E C -1.627 174.995 176.600 0.036 0.000 0.925 485 E CA -0.531 55.841 56.400 -0.047 0.000 0.779 485 E CB 0.477 30.130 29.700 -0.078 0.000 1.233 485 E HN 0.187 nan 8.360 nan 0.000 0.414 486 Y N 2.178 122.514 120.300 0.059 0.000 2.334 486 Y HA 0.338 4.789 4.550 -0.165 0.000 0.325 486 Y C 1.195 177.162 175.900 0.111 0.000 1.308 486 Y CA -0.338 57.829 58.100 0.112 0.000 1.389 486 Y CB 0.639 39.162 38.460 0.105 0.000 1.328 486 Y HN 0.629 nan 8.280 nan 0.000 0.532 487 N N 0.403 119.311 118.700 0.347 0.000 2.448 487 N HA 0.100 4.741 4.740 -0.166 0.000 0.274 487 N C 0.656 176.242 175.510 0.127 0.000 1.239 487 N CA -0.591 52.608 53.050 0.248 0.000 0.982 487 N CB 0.494 39.235 38.487 0.424 0.000 1.199 487 N HN 0.686 nan 8.380 nan 0.000 0.576 488 K N -0.098 120.340 120.400 0.063 0.000 2.152 488 K HA -0.115 4.106 4.320 -0.166 0.000 0.206 488 K C 1.837 178.465 176.600 0.047 0.000 1.048 488 K CA 1.099 57.419 56.287 0.055 0.000 0.933 488 K CB 0.043 32.496 32.500 -0.079 0.000 0.721 488 K HN 0.508 nan 8.250 nan 0.000 0.447 489 R N -1.084 119.435 120.500 0.031 0.000 2.119 489 R HA -0.034 4.206 4.340 -0.166 0.000 0.222 489 R C 0.962 177.212 176.300 -0.083 0.000 1.088 489 R CA 1.077 57.184 56.100 0.010 0.000 0.984 489 R CB 0.125 30.447 30.300 0.038 0.000 0.884 489 R HN 0.515 nan 8.270 nan 0.000 0.447 490 G N 1.123 109.813 108.800 -0.185 0.000 2.141 490 G HA2 -0.237 3.623 3.960 -0.166 0.000 0.242 490 G HA3 -0.237 3.623 3.960 -0.166 0.000 0.242 490 G C 0.129 175.070 174.900 0.069 0.000 0.982 490 G CA 0.582 45.403 45.100 -0.466 0.000 0.662 490 G HN 0.596 nan 8.290 nan 0.000 0.527 491 D N -0.254 120.211 120.400 0.108 0.000 2.369 491 D HA 0.238 4.778 4.640 -0.166 0.000 0.211 491 D C 0.593 176.965 176.300 0.120 0.000 1.077 491 D CA 0.286 54.366 54.000 0.134 0.000 0.842 491 D CB 0.401 41.259 40.800 0.096 0.000 0.947 491 D HN 0.511 nan 8.370 nan 0.000 0.509 492 E N -0.225 120.053 120.200 0.129 0.000 2.272 492 E HA 0.523 4.773 4.350 -0.166 0.000 0.269 492 E C -1.443 175.144 176.600 -0.021 0.000 0.877 492 E CA -0.981 55.469 56.400 0.085 0.000 0.755 492 E CB 3.051 32.892 29.700 0.234 0.000 1.192 492 E HN -0.167 nan 8.360 nan 0.000 0.422 493 V N 3.129 122.912 119.914 -0.218 0.000 2.407 493 V HA 0.347 4.367 4.120 -0.166 0.000 0.291 493 V C -1.003 174.816 176.094 -0.457 0.000 1.018 493 V CA -0.899 61.062 62.300 -0.564 0.000 0.842 493 V CB 0.508 31.650 31.823 -1.136 0.000 0.996 493 V HN 0.605 nan 8.190 nan 0.000 0.426 494 W N 4.313 125.195 121.300 -0.698 0.000 2.375 494 W HA 0.793 5.353 4.660 -0.167 0.000 0.336 494 W C -0.494 175.535 176.519 -0.815 0.000 1.160 494 W CA -0.878 56.140 57.345 -0.544 0.000 1.266 494 W CB 0.624 29.824 29.460 -0.434 0.000 1.195 494 W HN 0.346 nan 8.180 nan 0.000 0.599 495 F N 0.455 120.415 119.950 0.017 0.000 2.601 495 F HA 0.467 4.894 4.527 -0.167 0.000 0.309 495 F C 0.050 175.839 175.800 -0.019 0.000 1.089 495 F CA -1.209 56.773 58.000 -0.029 0.000 0.940 495 F CB 1.607 40.574 39.000 -0.055 0.000 1.273 495 F HN -0.035 nan 8.300 nan 0.000 0.450 496 S N 1.193 116.984 115.700 0.150 0.000 2.462 496 S HA 0.597 4.967 4.470 -0.166 0.000 0.294 496 S C -0.683 173.986 174.600 0.115 0.000 1.144 496 S CA -0.731 57.520 58.200 0.085 0.000 1.088 496 S CB 1.630 64.827 63.200 -0.005 0.000 1.009 496 S HN 0.341 nan 8.310 nan 0.000 0.484 497 V N 4.087 124.063 119.914 0.103 0.000 2.270 497 V HA 0.172 4.193 4.120 -0.166 0.000 0.263 497 V C -0.623 175.570 176.094 0.164 0.000 1.066 497 V CA -0.687 61.673 62.300 0.100 0.000 0.857 497 V CB -0.143 31.711 31.823 0.051 0.000 1.099 497 V HN 0.932 nan 8.190 nan 0.000 0.476 498 W N 6.233 127.510 121.300 -0.038 0.000 2.351 498 W HA 0.310 4.870 4.660 -0.167 0.000 0.421 498 W C 0.176 176.674 176.519 -0.036 0.000 1.000 498 W CA -0.619 56.703 57.345 -0.038 0.000 1.610 498 W CB -0.402 29.025 29.460 -0.054 0.000 1.700 498 W HN 0.463 nan 8.180 nan 0.000 0.351 499 N N 1.942 120.728 118.700 0.142 0.000 2.491 499 N HA 0.542 5.182 4.740 -0.166 0.000 0.279 499 N C 0.435 175.952 175.510 0.011 0.000 1.236 499 N CA -0.046 53.002 53.050 -0.004 0.000 0.982 499 N CB 0.958 39.455 38.487 0.017 0.000 1.194 499 N HN 0.355 nan 8.380 nan 0.000 0.582 500 G N -0.402 108.384 108.800 -0.023 0.000 2.667 500 G HA2 0.071 3.932 3.960 -0.166 0.000 0.250 500 G HA3 0.071 3.932 3.960 -0.166 0.000 0.250 500 G C 0.924 175.864 174.900 0.067 0.000 1.212 500 G CA -0.051 45.056 45.100 0.011 0.000 0.874 500 G HN 0.718 nan 8.290 nan 0.000 0.561 501 K N -1.233 119.217 120.400 0.083 0.000 2.217 501 K HA -0.009 4.212 4.320 -0.166 0.000 0.202 501 K C 1.232 177.870 176.600 0.064 0.000 1.051 501 K CA 1.461 57.802 56.287 0.090 0.000 0.952 501 K CB 0.010 32.574 32.500 0.106 0.000 0.736 501 K HN 0.474 nan 8.250 nan 0.000 0.453 502 N N 0.681 119.410 118.700 0.048 0.000 2.270 502 N HA 0.048 4.688 4.740 -0.166 0.000 0.198 502 N C -0.709 174.817 175.510 0.027 0.000 1.117 502 N CA -0.285 52.786 53.050 0.036 0.000 0.845 502 N CB 0.376 38.882 38.487 0.030 0.000 0.980 502 N HN 0.182 nan 8.380 nan 0.000 0.486 503 D N -0.401 120.016 120.400 0.028 0.000 2.592 503 D HA 0.312 4.852 4.640 -0.166 0.000 0.259 503 D C -0.348 175.968 176.300 0.027 0.000 1.144 503 D CA -0.284 53.727 54.000 0.019 0.000 1.080 503 D CB 1.279 42.084 40.800 0.007 0.000 1.225 503 D HN -0.203 nan 8.370 nan 0.000 0.619 504 S N -0.205 115.508 115.700 0.021 0.000 2.462 504 S HA 0.571 4.941 4.470 -0.166 0.000 0.294 504 S C -0.210 174.409 174.600 0.032 0.000 1.144 504 S CA -0.617 57.598 58.200 0.025 0.000 1.088 504 S CB 1.229 64.439 63.200 0.016 0.000 1.009 504 S HN 0.263 nan 8.310 nan 0.000 0.484 505 S N 1.430 117.156 115.700 0.044 0.000 2.739 505 S HA 0.996 5.366 4.470 -0.166 0.000 0.306 505 S C -0.288 174.337 174.600 0.041 0.000 1.115 505 S CA -0.721 57.513 58.200 0.056 0.000 0.985 505 S CB 1.690 64.944 63.200 0.089 0.000 1.133 505 S HN 1.018 nan 8.310 nan 0.000 0.541 506 A N 0.460 123.306 122.820 0.044 0.000 2.566 506 A HA 0.676 4.897 4.320 -0.166 0.000 0.290 506 A C -2.221 175.381 177.584 0.030 0.000 1.071 506 A CA -0.720 51.333 52.037 0.026 0.000 0.658 506 A CB 0.669 19.677 19.000 0.013 0.000 1.285 506 A HN 0.621 nan 8.150 nan 0.000 0.427 507 L N 1.282 122.509 121.223 0.006 0.000 2.325 507 L HA 0.581 4.821 4.340 -0.166 0.000 0.281 507 L C -0.796 176.033 176.870 -0.068 0.000 1.004 507 L CA -0.978 53.866 54.840 0.006 0.000 0.823 507 L CB 1.604 43.680 42.059 0.029 0.000 1.236 507 L HN 0.478 nan 8.230 nan 0.000 0.415 508 V N 4.068 123.977 119.914 -0.008 0.000 2.532 508 V HA 0.459 4.479 4.120 -0.166 0.000 0.295 508 V C 0.061 176.094 176.094 -0.101 0.000 1.041 508 V CA -0.621 61.665 62.300 -0.023 0.000 0.926 508 V CB 2.310 34.193 31.823 0.099 0.000 0.992 508 V HN 0.424 nan 8.190 nan 0.000 0.457 509 V N 4.930 124.680 119.914 -0.274 0.000 2.487 509 V HA 0.519 4.539 4.120 -0.166 0.000 0.298 509 V C -0.230 175.748 176.094 -0.193 0.000 1.028 509 V CA -0.541 61.480 62.300 -0.465 0.000 0.860 509 V CB 1.944 33.217 31.823 -0.916 0.000 0.991 509 V HN 0.607 nan 8.190 nan 0.000 0.427 510 V N 2.667 122.548 119.914 -0.054 0.000 2.667 510 V HA 0.426 4.446 4.120 -0.166 0.000 0.308 510 V C -0.282 175.800 176.094 -0.021 0.000 1.048 510 V CA -0.648 61.674 62.300 0.035 0.000 0.928 510 V CB 2.190 34.168 31.823 0.258 0.000 1.004 510 V HN 0.886 nan 8.190 nan 0.000 0.444 511 D N 2.243 122.636 120.400 -0.011 0.000 2.336 511 D HA 0.078 4.618 4.640 -0.166 0.000 0.249 511 D C 0.723 177.068 176.300 0.075 0.000 1.213 511 D CA 0.057 54.064 54.000 0.010 0.000 0.870 511 D CB 1.381 42.174 40.800 -0.012 0.000 1.076 511 D HN 0.696 nan 8.370 nan 0.000 0.483 512 D N 3.340 123.809 120.400 0.114 0.000 2.178 512 D HA -0.176 4.364 4.640 -0.166 0.000 0.201 512 D C 1.712 178.168 176.300 0.260 0.000 0.980 512 D CA 1.187 55.322 54.000 0.226 0.000 0.842 512 D CB 0.247 41.236 40.800 0.315 0.000 0.948 512 D HN 0.384 nan 8.370 nan 0.000 0.472 513 K N -1.080 119.439 120.400 0.198 0.000 2.097 513 K HA -0.095 4.126 4.320 -0.166 0.000 0.205 513 K C 1.511 178.211 176.600 0.167 0.000 1.050 513 K CA 1.704 58.106 56.287 0.191 0.000 0.938 513 K CB 0.001 32.574 32.500 0.123 0.000 0.718 513 K HN 0.313 nan 8.250 nan 0.000 0.442 514 T N -2.728 111.889 114.554 0.105 0.000 3.003 514 T HA 0.210 4.461 4.350 -0.166 0.000 0.261 514 T C 0.845 175.577 174.700 0.053 0.000 1.003 514 T CA -0.034 62.110 62.100 0.072 0.000 0.917 514 T CB 0.041 68.929 68.868 0.034 0.000 1.084 514 T HN 0.272 nan 8.240 nan 0.000 0.522 515 L N -0.738 120.514 121.223 0.048 0.000 4.232 515 L HA -0.161 4.079 4.340 -0.166 0.000 0.415 515 L C -0.205 176.744 176.870 0.132 0.000 1.168 515 L CA 0.357 55.240 54.840 0.072 0.000 0.966 515 L CB -1.584 40.478 42.059 0.006 0.000 2.052 515 L HN 0.190 nan 8.230 nan 0.000 0.887 516 K N 0.626 121.041 120.400 0.025 0.000 2.123 516 K HA 0.603 4.823 4.320 -0.166 0.000 0.259 516 K C -0.236 176.189 176.600 -0.291 0.000 0.960 516 K CA -0.725 55.490 56.287 -0.120 0.000 0.872 516 K CB 1.417 33.846 32.500 -0.119 0.000 1.079 516 K HN 0.077 nan 8.250 nan 0.000 0.440 517 L N 2.625 123.406 121.223 -0.737 0.000 2.525 517 L HA 0.031 4.272 4.340 -0.166 0.000 0.278 517 L C 0.813 177.442 176.870 -0.402 0.000 1.218 517 L CA 1.187 55.575 54.840 -0.753 0.000 0.878 517 L CB 0.392 41.717 42.059 -1.224 0.000 1.127 517 L HN 0.795 nan 8.230 nan 0.000 0.492 518 K N 3.358 123.584 120.400 -0.291 0.000 2.367 518 K HA 0.543 4.764 4.320 -0.166 0.000 0.198 518 K C -0.166 176.293 176.600 -0.236 0.000 1.132 518 K CA 0.480 56.629 56.287 -0.231 0.000 0.941 518 K CB 0.570 32.954 32.500 -0.193 0.000 1.052 518 K HN 0.797 nan 8.250 nan 0.000 0.507 519 A N 0.088 122.746 122.820 -0.269 0.000 2.586 519 A HA 0.573 4.794 4.320 -0.166 0.000 0.290 519 A C -1.784 175.654 177.584 -0.243 0.000 1.086 519 A CA -0.661 51.222 52.037 -0.256 0.000 0.665 519 A CB 1.895 20.716 19.000 -0.299 0.000 1.279 519 A HN -0.092 nan 8.150 nan 0.000 0.423 520 V N 0.705 120.504 119.914 -0.192 0.000 2.612 520 V HA 0.463 4.484 4.120 -0.166 0.000 0.301 520 V C -0.786 175.233 176.094 -0.126 0.000 1.059 520 V CA -0.562 61.652 62.300 -0.142 0.000 0.886 520 V CB 1.646 33.418 31.823 -0.086 0.000 1.007 520 V HN 0.790 nan 8.190 nan 0.000 0.426 521 V N 5.545 125.385 119.914 -0.124 0.000 2.333 521 V HA 0.477 4.497 4.120 -0.166 0.000 0.274 521 V C 0.121 176.195 176.094 -0.032 0.000 1.028 521 V CA -0.488 61.765 62.300 -0.079 0.000 0.851 521 V CB 1.011 32.789 31.823 -0.075 0.000 1.000 521 V HN 0.818 nan 8.190 nan 0.000 0.456 522 K N 3.434 123.821 120.400 -0.022 0.000 2.328 522 K HA 0.723 4.943 4.320 -0.166 0.000 0.246 522 K C -1.273 175.329 176.600 0.003 0.000 0.955 522 K CA -0.880 55.405 56.287 -0.005 0.000 0.817 522 K CB 2.442 34.938 32.500 -0.007 0.000 1.208 522 K HN 0.671 nan 8.250 nan 0.000 0.432 523 D N 1.354 121.762 120.400 0.012 0.000 2.721 523 D HA 0.034 4.574 4.640 -0.166 0.000 0.221 523 D C -2.214 174.099 176.300 0.022 0.000 1.208 523 D CA -1.008 53.002 54.000 0.017 0.000 0.755 523 D CB 1.809 42.622 40.800 0.022 0.000 1.732 523 D HN 0.206 nan 8.370 nan 0.000 0.490 524 P HA -0.098 nan 4.420 nan 0.000 0.219 524 P C 1.077 178.395 177.300 0.030 0.000 1.146 524 P CA 0.779 63.894 63.100 0.025 0.000 0.808 524 P CB 0.482 32.195 31.700 0.022 0.000 0.779 525 R N -0.809 119.710 120.500 0.031 0.000 2.153 525 R HA 0.062 4.302 4.340 -0.166 0.000 0.218 525 R C 1.268 177.591 176.300 0.037 0.000 1.072 525 R CA -0.019 56.102 56.100 0.035 0.000 0.990 525 R CB -0.690 29.630 30.300 0.034 0.000 0.889 525 R HN 0.121 nan 8.270 nan 0.000 0.452 526 L N 2.425 123.669 121.223 0.035 0.000 2.530 526 L HA 0.102 4.343 4.340 -0.166 0.000 0.247 526 L C -0.555 176.342 176.870 0.044 0.000 1.416 526 L CA 0.633 55.495 54.840 0.037 0.000 1.202 526 L CB -0.320 41.760 42.059 0.034 0.000 1.415 526 L HN 0.040 nan 8.230 nan 0.000 0.443 527 I N 2.927 123.526 120.570 0.047 0.000 2.325 527 I HA 0.134 4.204 4.170 -0.166 0.000 0.291 527 I C 0.833 176.992 176.117 0.071 0.000 1.019 527 I CA -0.358 60.980 61.300 0.064 0.000 1.302 527 I CB 0.803 38.842 38.000 0.065 0.000 1.401 527 I HN 0.632 nan 8.210 nan 0.000 0.485 528 T N 3.961 118.588 114.554 0.122 0.000 3.626 528 T HA -0.096 4.155 4.350 -0.166 0.000 0.393 528 T C -2.215 172.498 174.700 0.022 0.000 0.765 528 T CA -0.772 61.446 62.100 0.197 0.000 2.006 528 T CB -1.940 67.080 68.868 0.254 0.000 1.739 528 T HN 0.441 nan 8.240 nan 0.000 0.720 529 P HA 0.216 nan 4.420 nan 0.000 0.271 529 P C 1.046 178.199 177.300 -0.246 0.000 1.226 529 P CA 0.112 63.158 63.100 -0.089 0.000 0.765 529 P CB 1.471 33.162 31.700 -0.016 0.000 0.835 530 T N 1.134 115.465 114.554 -0.371 0.000 3.066 530 T HA 0.348 4.598 4.350 -0.166 0.000 0.176 530 T C 1.047 175.514 174.700 -0.388 0.000 0.826 530 T CA 0.105 61.886 62.100 -0.531 0.000 1.280 530 T CB -0.873 67.521 68.868 -0.790 0.000 2.214 530 T HN 0.326 nan 8.240 nan 0.000 0.399 531 G N 1.711 110.283 108.800 -0.380 0.000 2.441 531 G HA2 0.496 4.356 3.960 -0.166 0.000 0.243 531 G HA3 0.496 4.356 3.960 -0.166 0.000 0.243 531 G C -0.974 173.628 174.900 -0.497 0.000 1.281 531 G CA -0.469 44.348 45.100 -0.472 0.000 0.854 531 G HN 0.621 nan 8.290 nan 0.000 0.560 532 K N 0.802 120.725 120.400 -0.795 0.000 2.471 532 K HA 0.405 4.625 4.320 -0.166 0.000 0.252 532 K C -1.597 174.522 176.600 -0.802 0.000 0.938 532 K CA -0.448 55.545 56.287 -0.490 0.000 0.796 532 K CB 2.163 34.531 32.500 -0.219 0.000 1.161 532 K HN 0.368 nan 8.250 nan 0.000 0.425 533 F N 1.858 121.780 119.950 -0.046 0.000 2.500 533 F HA 0.238 4.665 4.527 -0.167 0.000 0.349 533 F C 0.422 176.065 175.800 -0.262 0.000 1.127 533 F CA -1.004 56.928 58.000 -0.114 0.000 0.998 533 F CB 1.196 40.148 39.000 -0.080 0.000 1.237 533 F HN 0.429 nan 8.300 nan 0.000 0.439 534 N N 2.715 121.199 118.700 -0.360 0.000 2.468 534 N HA 0.036 4.677 4.740 -0.166 0.000 0.265 534 N C 1.110 176.480 175.510 -0.233 0.000 1.199 534 N CA 0.084 52.693 53.050 -0.735 0.000 0.928 534 N CB 1.352 39.296 38.487 -0.905 0.000 1.059 534 N HN 0.467 nan 8.380 nan 0.000 0.467 535 V N 4.942 124.752 119.914 -0.174 0.000 2.231 535 V HA -0.310 3.710 4.120 -0.166 0.000 0.250 535 V C 1.804 177.939 176.094 0.068 0.000 1.058 535 V CA 1.956 64.245 62.300 -0.017 0.000 1.022 535 V CB -1.114 30.718 31.823 0.015 0.000 0.640 535 V HN 0.759 nan 8.190 nan 0.000 0.445 536 Y N 1.576 121.883 120.300 0.011 0.000 2.114 536 Y HA -0.230 4.220 4.550 -0.167 0.000 0.284 536 Y C 2.561 178.582 175.900 0.202 0.000 1.143 536 Y CA 2.164 60.357 58.100 0.154 0.000 1.135 536 Y CB -0.402 38.122 38.460 0.107 0.000 0.980 536 Y HN 0.303 nan 8.280 nan 0.000 0.499 537 N N -0.683 118.156 118.700 0.232 0.000 2.149 537 N HA -0.162 4.479 4.740 -0.166 0.000 0.188 537 N C 1.741 177.349 175.510 0.164 0.000 1.019 537 N CA 2.016 55.185 53.050 0.199 0.000 0.857 537 N CB -0.795 37.820 38.487 0.215 0.000 0.997 537 N HN 0.385 nan 8.380 nan 0.000 0.426 538 T N 0.676 115.304 114.554 0.124 0.000 2.770 538 T HA -0.128 4.122 4.350 -0.166 0.000 0.263 538 T C 1.833 176.565 174.700 0.054 0.000 1.039 538 T CA 0.921 63.100 62.100 0.133 0.000 1.142 538 T CB -0.183 68.740 68.868 0.093 0.000 0.868 538 T HN 0.320 nan 8.240 nan 0.000 0.435 539 Q N 0.344 120.114 119.800 -0.050 0.000 2.096 539 Q HA -0.180 4.061 4.340 -0.166 0.000 0.204 539 Q C 1.291 177.095 176.000 -0.326 0.000 0.982 539 Q CA 1.448 57.123 55.803 -0.213 0.000 0.850 539 Q CB -0.064 28.473 28.738 -0.335 0.000 0.901 539 Q HN 0.647 nan 8.270 nan 0.000 0.422 540 H N 0.049 119.028 119.070 -0.152 0.000 2.519 540 H HA 0.108 4.564 4.556 -0.167 0.000 0.289 540 H C -0.596 174.756 175.328 0.039 0.000 1.040 540 H CA 0.339 56.316 56.048 -0.120 0.000 1.165 540 H CB 0.184 29.713 29.762 -0.389 0.000 1.462 540 H HN 0.401 nan 8.280 nan 0.000 0.555 541 D N 0.770 121.268 120.400 0.163 0.000 2.704 541 D HA -0.155 4.386 4.640 -0.166 0.000 0.232 541 D C -0.515 175.702 176.300 -0.137 0.000 1.183 541 D CA 0.242 54.333 54.000 0.153 0.000 0.647 541 D CB -0.941 39.885 40.800 0.044 0.000 1.013 541 D HN 0.124 nan 8.370 nan 0.000 0.415 542 V N 1.651 121.599 119.914 0.058 0.000 2.338 542 V HA 0.408 4.428 4.120 -0.166 0.000 0.255 542 V C 0.088 176.239 176.094 0.094 0.000 1.082 542 V CA 0.028 62.319 62.300 -0.014 0.000 0.951 542 V CB -0.826 31.017 31.823 0.033 0.000 1.102 542 V HN 0.341 nan 8.190 nan 0.000 0.489 543 Y N 0.000 120.397 120.300 0.162 0.000 2.660 543 Y HA 0.000 4.450 4.550 -0.167 0.000 0.201 543 Y CA 0.000 58.200 58.100 0.167 0.000 1.940 543 Y CB 0.000 38.594 38.460 0.224 0.000 1.050 543 Y HN 0.000 nan 8.280 nan 0.000 0.758