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 1n50_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 0.000 177.622 177.584 0.063 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 -0.000 0.000 0.831 7 A N 0.624 123.479 122.820 0.059 0.000 2.014 7 A HA 0.031 4.252 4.320 -0.166 0.000 0.218 7 A C 1.548 179.210 177.584 0.130 0.000 1.163 7 A CA 1.728 53.835 52.037 0.117 0.000 0.652 7 A CB -0.526 18.520 19.000 0.076 0.000 0.808 7 A HN 0.626 nan 8.150 nan 0.000 0.449 8 E N -0.535 119.709 120.200 0.074 0.000 2.274 8 E HA -0.126 4.124 4.350 -0.166 0.000 0.194 8 E C 1.640 178.269 176.600 0.047 0.000 0.996 8 E CA 0.749 57.178 56.400 0.048 0.000 0.840 8 E CB -0.005 29.712 29.700 0.028 0.000 0.772 8 E HN 0.542 nan 8.360 nan 0.000 0.491 9 Q N -0.641 119.201 119.800 0.070 0.000 2.376 9 Q HA -0.046 4.194 4.340 -0.166 0.000 0.206 9 Q C 1.669 177.726 176.000 0.094 0.000 0.921 9 Q CA 0.539 56.378 55.803 0.061 0.000 0.911 9 Q CB -0.183 28.588 28.738 0.055 0.000 1.032 9 Q HN 0.362 nan 8.270 nan 0.000 0.510 10 Y N 2.183 122.478 120.300 -0.008 0.000 2.163 10 Y HA -0.121 4.330 4.550 -0.166 0.000 0.288 10 Y C 1.069 176.964 175.900 -0.009 0.000 1.136 10 Y CA 1.623 59.718 58.100 -0.008 0.000 1.147 10 Y CB 0.185 38.641 38.460 -0.008 0.000 0.987 10 Y HN 0.063 nan 8.280 nan 0.000 0.509 11 Q N -0.492 119.226 119.800 -0.138 0.000 2.211 11 Q HA 0.234 4.475 4.340 -0.166 0.000 0.231 11 Q C 1.324 177.260 176.000 -0.107 0.000 0.865 11 Q CA 0.270 55.943 55.803 -0.217 0.000 0.997 11 Q CB 0.363 29.027 28.738 -0.123 0.000 1.101 11 Q HN 0.535 nan 8.270 nan 0.000 0.468 12 G N -0.189 108.567 108.800 -0.074 0.000 3.088 12 G HA2 0.326 4.187 3.960 -0.166 0.000 0.217 12 G HA3 0.326 4.187 3.960 -0.166 0.000 0.217 12 G C 0.462 175.332 174.900 -0.049 0.000 1.159 12 G CA 0.101 45.175 45.100 -0.044 0.000 0.760 12 G HN 0.385 nan 8.290 nan 0.000 0.550 13 A N 0.255 123.033 122.820 -0.070 0.000 2.313 13 A HA 0.763 4.983 4.320 -0.166 0.000 0.261 13 A C 0.809 178.359 177.584 -0.056 0.000 1.090 13 A CA 0.212 52.214 52.037 -0.059 0.000 0.807 13 A CB 0.385 19.345 19.000 -0.066 0.000 1.055 13 A HN 0.874 nan 8.150 nan 0.000 0.492 14 A N 0.744 123.537 122.820 -0.046 0.000 2.462 14 A HA 0.491 4.712 4.320 -0.166 0.000 0.243 14 A C 0.873 178.429 177.584 -0.047 0.000 1.076 14 A CA 0.533 52.544 52.037 -0.043 0.000 0.773 14 A CB -0.184 18.793 19.000 -0.037 0.000 1.010 14 A HN 1.637 nan 8.150 nan 0.000 0.493 15 S N 1.199 116.872 115.700 -0.045 0.000 2.585 15 S HA 0.361 4.731 4.470 -0.166 0.000 0.273 15 S C 1.235 175.811 174.600 -0.039 0.000 1.339 15 S CA -0.014 58.159 58.200 -0.044 0.000 1.028 15 S CB 0.802 63.978 63.200 -0.040 0.000 0.906 15 S HN 1.559 nan 8.310 nan 0.000 0.528 16 A N 3.990 126.788 122.820 -0.036 0.000 2.209 16 A HA 0.245 4.465 4.320 -0.166 0.000 0.212 16 A C 0.685 178.255 177.584 -0.024 0.000 1.158 16 A CA 0.155 52.175 52.037 -0.029 0.000 0.742 16 A CB -0.428 18.557 19.000 -0.025 0.000 0.790 16 A HN 0.686 nan 8.150 nan 0.000 0.472 17 V N 1.579 121.478 119.914 -0.025 0.000 2.555 17 V HA 0.101 4.122 4.120 -0.166 0.000 0.286 17 V C -0.071 175.999 176.094 -0.040 0.000 1.044 17 V CA -0.449 61.840 62.300 -0.018 0.000 1.026 17 V CB 1.189 33.002 31.823 -0.016 0.000 0.981 17 V HN 0.429 nan 8.190 nan 0.000 0.480 18 D N 6.442 126.807 120.400 -0.058 0.000 2.316 18 D HA 0.263 4.804 4.640 -0.166 0.000 0.245 18 D C -1.479 174.726 176.300 -0.157 0.000 1.171 18 D CA -2.033 51.874 54.000 -0.155 0.000 0.856 18 D CB 1.829 42.439 40.800 -0.317 0.000 1.090 18 D HN 0.208 nan 8.370 nan 0.000 0.476 19 P HA -0.173 nan 4.420 nan 0.000 0.217 19 P C 0.847 178.093 177.300 -0.089 0.000 1.151 19 P CA 1.483 64.535 63.100 -0.081 0.000 0.849 19 P CB 0.191 31.849 31.700 -0.070 0.000 0.787 20 A N -1.295 121.424 122.820 -0.169 0.000 2.121 20 A HA -0.174 4.047 4.320 -0.166 0.000 0.218 20 A C 1.375 178.952 177.584 -0.011 0.000 1.154 20 A CA 1.332 53.290 52.037 -0.131 0.000 0.679 20 A CB -1.162 17.732 19.000 -0.178 0.000 0.795 20 A HN 0.258 nan 8.150 nan 0.000 0.458 21 H N -1.325 117.736 119.070 -0.015 0.000 2.586 21 H HA 0.296 4.752 4.556 -0.165 0.000 0.273 21 H C -0.382 174.936 175.328 -0.016 0.000 0.997 21 H CA -0.302 55.737 56.048 -0.015 0.000 1.177 21 H CB -0.114 29.639 29.762 -0.015 0.000 1.471 21 H HN 0.165 nan 8.280 nan 0.000 0.538 22 V N 3.076 123.037 119.914 0.077 0.000 2.333 22 V HA 0.176 4.197 4.120 -0.166 0.000 0.274 22 V C 0.476 176.585 176.094 0.026 0.000 1.028 22 V CA -0.964 61.359 62.300 0.039 0.000 0.851 22 V CB 1.394 33.225 31.823 0.013 0.000 1.000 22 V HN 0.095 nan 8.190 nan 0.000 0.456 23 V N 3.136 123.064 119.914 0.022 0.000 2.481 23 V HA 0.602 4.623 4.120 -0.166 0.000 0.286 23 V C 0.157 176.252 176.094 0.001 0.000 1.042 23 V CA -0.874 61.433 62.300 0.011 0.000 0.928 23 V CB 1.259 33.087 31.823 0.008 0.000 0.986 23 V HN 0.885 nan 8.190 nan 0.000 0.462 24 R N 3.154 123.652 120.500 -0.004 0.000 2.340 24 R HA 0.450 4.691 4.340 -0.166 0.000 0.300 24 R C -0.240 176.050 176.300 -0.016 0.000 1.069 24 R CA -0.194 55.900 56.100 -0.010 0.000 0.984 24 R CB 0.864 31.157 30.300 -0.011 0.000 1.003 24 R HN 0.960 nan 8.270 nan 0.000 0.459 25 T N 3.806 118.349 114.554 -0.019 0.000 2.882 25 T HA 0.391 4.642 4.350 -0.166 0.000 0.287 25 T C -0.344 174.332 174.700 -0.039 0.000 0.992 25 T CA -0.555 61.528 62.100 -0.029 0.000 1.076 25 T CB 1.023 69.874 68.868 -0.027 0.000 0.961 25 T HN 0.695 nan 8.240 nan 0.000 0.490 26 N N -0.554 118.111 118.700 -0.058 0.000 3.802 26 N HA 0.325 4.966 4.740 -0.166 0.000 0.249 26 N C -0.038 175.418 175.510 -0.089 0.000 1.265 26 N CA 0.641 53.643 53.050 -0.081 0.000 0.721 26 N CB 0.009 38.462 38.487 -0.056 0.000 1.595 26 N HN 0.999 nan 8.380 nan 0.000 0.364 27 G N -1.039 107.700 108.800 -0.103 0.000 2.145 27 G HA2 0.359 4.220 3.960 -0.166 0.000 0.145 27 G HA3 0.359 4.220 3.960 -0.166 0.000 0.145 27 G C -0.125 174.698 174.900 -0.130 0.000 1.017 27 G CA 0.637 45.683 45.100 -0.089 0.000 0.682 27 G HN 1.032 nan 8.290 nan 0.000 0.504 28 A N 0.179 122.869 122.820 -0.218 0.000 2.304 28 A HA 0.857 5.077 4.320 -0.166 0.000 0.301 28 A C -2.075 175.372 177.584 -0.228 0.000 1.132 28 A CA -1.461 50.355 52.037 -0.369 0.000 0.819 28 A CB 0.641 19.082 19.000 -0.933 0.000 1.094 28 A HN 0.103 nan 8.150 nan 0.000 0.492 29 P HA 0.134 nan 4.420 nan 0.000 0.266 29 P C -0.910 176.491 177.300 0.168 0.000 1.215 29 P CA 0.041 63.166 63.100 0.042 0.000 0.763 29 P CB 0.330 32.074 31.700 0.074 0.000 0.806 30 D N 4.097 124.572 120.400 0.124 0.000 2.493 30 D HA 0.130 4.670 4.640 -0.166 0.000 0.240 30 D C 0.491 176.882 176.300 0.152 0.000 1.142 30 D CA 0.935 55.026 54.000 0.152 0.000 0.872 30 D CB 0.146 40.994 40.800 0.081 0.000 1.173 30 D HN 0.333 nan 8.370 nan 0.000 0.467 31 M N -0.742 118.946 119.600 0.147 0.000 2.277 31 M HA 0.356 4.737 4.480 -0.166 0.000 0.282 31 M C -0.150 176.194 176.300 0.073 0.000 1.074 31 M CA -1.002 54.365 55.300 0.111 0.000 0.954 31 M CB 2.007 34.693 32.600 0.144 0.000 1.672 31 M HN 0.195 nan 8.290 nan 0.000 0.471 32 S N 0.927 116.662 115.700 0.060 0.000 2.592 32 S HA 0.030 4.401 4.470 -0.166 0.000 0.256 32 S C 0.835 175.470 174.600 0.059 0.000 1.369 32 S CA 0.607 58.832 58.200 0.041 0.000 0.984 32 S CB 0.929 64.149 63.200 0.034 0.000 0.919 32 S HN 0.973 nan 8.310 nan 0.000 0.576 33 E N 0.750 120.973 120.200 0.037 0.000 2.058 33 E HA -0.205 4.046 4.350 -0.166 0.000 0.194 33 E C 2.164 178.819 176.600 0.091 0.000 0.997 33 E CA 1.701 58.133 56.400 0.055 0.000 0.801 33 E CB -0.443 29.271 29.700 0.023 0.000 0.746 33 E HN 0.860 nan 8.360 nan 0.000 0.450 34 S N 0.214 115.948 115.700 0.057 0.000 2.382 34 S HA -0.192 4.179 4.470 -0.166 0.000 0.228 34 S C 1.819 176.444 174.600 0.041 0.000 1.027 34 S CA 1.301 59.527 58.200 0.043 0.000 0.991 34 S CB -0.351 62.862 63.200 0.023 0.000 0.823 34 S HN 0.328 nan 8.310 nan 0.000 0.469 35 E N 0.284 120.516 120.200 0.054 0.000 2.072 35 E HA -0.057 4.193 4.350 -0.166 0.000 0.191 35 E C 1.768 178.396 176.600 0.047 0.000 0.985 35 E CA 1.244 57.668 56.400 0.041 0.000 0.801 35 E CB -0.294 29.439 29.700 0.055 0.000 0.750 35 E HN 0.656 nan 8.360 nan 0.000 0.452 36 F N 2.099 122.028 119.950 -0.035 0.000 2.186 36 F HA -0.129 4.299 4.527 -0.166 0.000 0.299 36 F C 1.835 177.610 175.800 -0.041 0.000 1.090 36 F CA 1.132 59.121 58.000 -0.019 0.000 1.307 36 F CB 0.076 39.052 39.000 -0.040 0.000 1.019 36 F HN -0.083 nan 8.300 nan 0.000 0.489 37 N N 0.499 119.265 118.700 0.111 0.000 2.216 37 N HA -0.171 4.470 4.740 -0.166 0.000 0.183 37 N C 1.858 177.300 175.510 -0.115 0.000 1.017 37 N CA 1.278 54.338 53.050 0.017 0.000 0.861 37 N CB -0.497 38.035 38.487 0.074 0.000 0.986 37 N HN 0.520 nan 8.380 nan 0.000 0.428 38 E N 0.608 120.743 120.200 -0.109 0.000 2.077 38 E HA -0.093 4.157 4.350 -0.166 0.000 0.193 38 E C 1.719 178.173 176.600 -0.243 0.000 0.989 38 E CA 1.008 57.330 56.400 -0.131 0.000 0.800 38 E CB 0.037 29.685 29.700 -0.086 0.000 0.746 38 E HN 0.305 nan 8.360 nan 0.000 0.452 39 A N 1.529 124.122 122.820 -0.380 0.000 1.873 39 A HA -0.184 4.037 4.320 -0.166 0.000 0.215 39 A C 2.127 179.131 177.584 -0.966 0.000 1.186 39 A CA 1.612 53.263 52.037 -0.644 0.000 0.616 39 A CB -0.473 18.092 19.000 -0.724 0.000 0.823 39 A HN 0.194 nan 8.150 nan 0.000 0.442 40 K N -0.488 119.294 120.400 -1.030 0.000 2.097 40 K HA -0.231 3.990 4.320 -0.166 0.000 0.206 40 K C 2.283 178.824 176.600 -0.099 0.000 1.049 40 K CA 1.719 57.611 56.287 -0.658 0.000 0.933 40 K CB -0.178 32.131 32.500 -0.318 0.000 0.717 40 K HN 0.649 nan 8.250 nan 0.000 0.442 41 Q N 0.613 120.337 119.800 -0.126 0.000 2.046 41 Q HA -0.145 4.096 4.340 -0.166 0.000 0.200 41 Q C 2.100 178.075 176.000 -0.042 0.000 0.975 41 Q CA 1.585 57.375 55.803 -0.021 0.000 0.836 41 Q CB -0.052 28.651 28.738 -0.059 0.000 0.896 41 Q HN 0.400 nan 8.270 nan 0.000 0.428 42 I N 0.062 120.538 120.570 -0.158 0.000 2.286 42 I HA -0.288 3.783 4.170 -0.166 0.000 0.248 42 I C 2.232 178.207 176.117 -0.236 0.000 1.115 42 I CA 1.206 62.385 61.300 -0.202 0.000 1.392 42 I CB -0.431 37.412 38.000 -0.262 0.000 1.065 42 I HN 0.333 nan 8.210 nan 0.000 0.418 43 Y N 1.238 121.314 120.300 -0.373 0.000 2.145 43 Y HA -0.274 4.176 4.550 -0.166 0.000 0.286 43 Y C 2.153 177.808 175.900 -0.409 0.000 1.145 43 Y CA 1.773 59.615 58.100 -0.429 0.000 1.148 43 Y CB -0.386 37.771 38.460 -0.505 0.000 0.981 43 Y HN -0.021 nan 8.280 nan 0.000 0.507 44 F N -0.100 119.798 119.950 -0.088 0.000 2.367 44 F HA -0.090 4.337 4.527 -0.166 0.000 0.298 44 F C 2.412 178.144 175.800 -0.114 0.000 1.094 44 F CA 1.149 59.092 58.000 -0.094 0.000 1.409 44 F CB -0.425 38.580 39.000 0.008 0.000 1.064 44 F HN 0.058 nan 8.300 nan 0.000 0.528 45 Q N -0.217 119.602 119.800 0.032 0.000 2.123 45 Q HA -0.066 4.174 4.340 -0.166 0.000 0.199 45 Q C 1.948 177.923 176.000 -0.041 0.000 0.966 45 Q CA 1.007 56.816 55.803 0.010 0.000 0.845 45 Q CB 0.103 28.837 28.738 -0.007 0.000 0.907 45 Q HN 0.336 nan 8.270 nan 0.000 0.439 46 R N -1.532 118.864 120.500 -0.175 0.000 2.257 46 R HA 0.168 4.409 4.340 -0.166 0.000 0.195 46 R C 1.850 177.995 176.300 -0.259 0.000 0.921 46 R CA 0.550 56.522 56.100 -0.214 0.000 1.069 46 R CB 0.216 30.226 30.300 -0.483 0.000 1.115 46 R HN 0.252 nan 8.270 nan 0.000 0.571 47 C N 0.240 119.240 119.300 -0.501 0.000 2.464 47 C HA 0.374 4.735 4.460 -0.166 0.000 0.348 47 C C 2.766 177.442 174.990 -0.523 0.000 1.367 47 C CA 0.290 58.981 59.018 -0.545 0.000 2.012 47 C CB -0.369 26.822 27.740 -0.914 0.000 2.434 47 C HN 0.456 nan 8.230 nan 0.000 0.536 48 A N 1.863 124.169 122.820 -0.856 0.000 1.927 48 A HA -0.053 4.168 4.320 -0.166 0.000 0.220 48 A C 2.346 179.876 177.584 -0.090 0.000 1.185 48 A CA 2.442 54.206 52.037 -0.456 0.000 0.639 48 A CB -1.485 17.313 19.000 -0.336 0.000 0.820 48 A HN 0.598 nan 8.150 nan 0.000 0.451 49 G N -1.181 107.597 108.800 -0.036 0.000 2.556 49 G HA2 -0.366 3.494 3.960 -0.166 0.000 0.220 49 G HA3 -0.366 3.494 3.960 -0.166 0.000 0.220 49 G C 1.587 176.515 174.900 0.047 0.000 1.156 49 G CA 1.526 46.664 45.100 0.064 0.000 0.766 49 G HN 0.563 nan 8.290 nan 0.000 0.583 50 C N -1.230 118.070 119.300 -0.001 0.000 2.568 50 C HA 0.217 4.578 4.460 -0.166 0.000 0.284 50 C C 2.451 177.381 174.990 -0.102 0.000 1.338 50 C CA 0.528 59.501 59.018 -0.075 0.000 1.724 50 C CB -0.900 26.751 27.740 -0.149 0.000 2.131 50 C HN 0.522 nan 8.230 nan 0.000 0.513 51 H N 0.639 119.710 119.070 0.001 0.000 2.462 51 H HA 0.195 4.652 4.556 -0.165 0.000 0.292 51 H C 1.508 176.896 175.328 0.099 0.000 1.049 51 H CA 1.508 57.593 56.048 0.062 0.000 1.334 51 H CB -0.361 29.457 29.762 0.092 0.000 1.404 51 H HN 0.624 nan 8.280 nan 0.000 0.544 52 G N -0.350 108.552 108.800 0.170 0.000 2.757 52 G HA2 -0.255 3.605 3.960 -0.166 0.000 0.638 52 G HA3 -0.255 3.605 3.960 -0.166 0.000 0.638 52 G C 0.885 175.888 174.900 0.172 0.000 1.344 52 G CA -0.147 45.047 45.100 0.157 0.000 0.855 52 G HN 0.122 nan 8.290 nan 0.000 0.537 53 V N 0.249 120.222 119.914 0.098 0.000 2.358 53 V HA -0.037 3.983 4.120 -0.166 0.000 0.246 53 V C 2.529 178.602 176.094 -0.035 0.000 1.047 53 V CA 2.449 64.754 62.300 0.008 0.000 1.035 53 V CB -0.533 31.046 31.823 -0.407 0.000 0.658 53 V HN 0.492 nan 8.190 nan 0.000 0.452 54 L N -0.486 120.730 121.223 -0.011 0.000 2.653 54 L HA 0.307 4.548 4.340 -0.166 0.000 0.231 54 L C 0.831 177.709 176.870 0.012 0.000 1.153 54 L CA -0.013 54.825 54.840 -0.004 0.000 0.933 54 L CB -0.231 41.859 42.059 0.053 0.000 1.175 54 L HN 0.290 nan 8.230 nan 0.000 0.473 55 R N 0.128 120.670 120.500 0.070 0.000 3.525 55 R HA -0.206 4.035 4.340 -0.166 0.000 0.276 55 R C 0.141 176.522 176.300 0.136 0.000 1.116 55 R CA 0.661 56.839 56.100 0.129 0.000 0.745 55 R CB -1.885 28.420 30.300 0.008 0.000 1.185 55 R HN 0.384 nan 8.270 nan 0.000 0.454 56 K N -1.052 119.428 120.400 0.133 0.000 2.706 56 K HA 0.153 4.374 4.320 -0.166 0.000 0.203 56 K C 1.328 178.071 176.600 0.238 0.000 1.102 56 K CA 0.386 56.736 56.287 0.105 0.000 1.058 56 K CB 1.410 33.851 32.500 -0.099 0.000 0.779 56 K HN 0.310 nan 8.250 nan 0.000 0.483 57 G N 0.505 109.440 108.800 0.225 0.000 2.796 57 G HA2 0.162 4.023 3.960 -0.166 0.000 0.210 57 G HA3 0.162 4.023 3.960 -0.166 0.000 0.210 57 G C 0.517 175.526 174.900 0.181 0.000 1.146 57 G CA 0.073 45.307 45.100 0.223 0.000 0.779 57 G HN 0.292 nan 8.290 nan 0.000 0.535 58 A N 0.417 123.260 122.820 0.039 0.000 2.264 58 A HA 0.676 4.897 4.320 -0.166 0.000 0.304 58 A C 0.871 178.452 177.584 -0.005 0.000 1.100 58 A CA 0.235 52.196 52.037 -0.127 0.000 0.839 58 A CB 0.278 18.984 19.000 -0.490 0.000 1.121 58 A HN 0.437 nan 8.150 nan 0.000 0.496 59 T N -1.308 113.176 114.554 -0.117 0.000 2.726 59 T HA 0.549 4.800 4.350 -0.166 0.000 0.294 59 T C 0.911 175.623 174.700 0.021 0.000 1.013 59 T CA 0.483 62.562 62.100 -0.036 0.000 0.996 59 T CB 0.326 69.109 68.868 -0.142 0.000 1.016 59 T HN 2.642 nan 8.240 nan 0.000 0.529 60 G N 0.769 109.600 108.800 0.051 0.000 2.642 60 G HA2 -0.154 3.707 3.960 -0.166 0.000 0.231 60 G HA3 -0.154 3.707 3.960 -0.166 0.000 0.231 60 G C -0.689 174.261 174.900 0.083 0.000 1.338 60 G CA -0.325 44.814 45.100 0.065 0.000 0.883 60 G HN 0.982 nan 8.290 nan 0.000 0.570 61 K N 1.692 122.143 120.400 0.085 0.000 2.270 61 K HA 0.408 4.628 4.320 -0.166 0.000 0.276 61 K C -1.929 174.733 176.600 0.103 0.000 1.023 61 K CA -0.922 55.410 56.287 0.073 0.000 0.955 61 K CB 0.813 33.339 32.500 0.044 0.000 0.975 61 K HN 0.389 nan 8.250 nan 0.000 0.471 62 P HA 0.057 nan 4.420 nan 0.000 0.272 62 P C -0.192 177.147 177.300 0.065 0.000 1.230 62 P CA -0.151 63.004 63.100 0.092 0.000 0.788 62 P CB 0.511 32.235 31.700 0.039 0.000 0.949 63 L N 0.538 121.797 121.223 0.060 0.000 2.928 63 L HA 0.157 4.398 4.340 -0.166 0.000 0.236 63 L C 0.800 177.633 176.870 -0.062 0.000 1.290 63 L CA -0.236 54.594 54.840 -0.016 0.000 1.099 63 L CB -1.088 40.926 42.059 -0.074 0.000 1.437 63 L HN 0.383 nan 8.230 nan 0.000 0.493 64 T N -3.946 110.581 114.554 -0.044 0.000 2.913 64 T HA 0.260 4.511 4.350 -0.166 0.000 0.287 64 T C -1.729 172.931 174.700 -0.067 0.000 1.008 64 T CA -1.822 60.241 62.100 -0.062 0.000 1.067 64 T CB 1.420 70.262 68.868 -0.042 0.000 0.996 64 T HN -0.117 nan 8.240 nan 0.000 0.513 65 P HA -0.218 nan 4.420 nan 0.000 0.218 65 P C 1.365 178.625 177.300 -0.066 0.000 1.152 65 P CA 1.450 64.502 63.100 -0.079 0.000 0.857 65 P CB -0.039 31.613 31.700 -0.080 0.000 0.787 66 D N -0.597 119.770 120.400 -0.054 0.000 2.123 66 D HA -0.168 4.373 4.640 -0.166 0.000 0.196 66 D C 1.781 178.048 176.300 -0.054 0.000 0.992 66 D CA 1.350 55.321 54.000 -0.049 0.000 0.833 66 D CB -1.138 39.639 40.800 -0.038 0.000 0.954 66 D HN 0.178 nan 8.370 nan 0.000 0.455 67 I N 1.166 121.704 120.570 -0.053 0.000 2.235 67 I HA -0.163 3.908 4.170 -0.166 0.000 0.241 67 I C 2.714 178.785 176.117 -0.078 0.000 1.085 67 I CA 1.648 62.911 61.300 -0.063 0.000 1.378 67 I CB -0.808 37.165 38.000 -0.045 0.000 1.076 67 I HN 0.167 nan 8.210 nan 0.000 0.415 68 T N -1.521 112.994 114.554 -0.065 0.000 2.759 68 T HA -0.249 4.001 4.350 -0.166 0.000 0.269 68 T C 1.772 176.435 174.700 -0.062 0.000 1.042 68 T CA 1.364 63.429 62.100 -0.059 0.000 1.140 68 T CB -0.539 68.297 68.868 -0.053 0.000 0.864 68 T HN 0.402 nan 8.240 nan 0.000 0.455 69 Q N 0.359 120.118 119.800 -0.068 0.000 2.245 69 Q HA -0.012 4.228 4.340 -0.166 0.000 0.201 69 Q C 2.525 178.487 176.000 -0.063 0.000 0.955 69 Q CA 0.882 56.647 55.803 -0.063 0.000 0.870 69 Q CB -0.139 28.557 28.738 -0.070 0.000 0.945 69 Q HN 0.697 nan 8.270 nan 0.000 0.461 70 Q N 0.482 120.236 119.800 -0.078 0.000 2.049 70 Q HA -0.132 4.109 4.340 -0.166 0.000 0.198 70 Q C 1.965 177.892 176.000 -0.121 0.000 0.971 70 Q CA 0.812 56.563 55.803 -0.087 0.000 0.833 70 Q CB 0.264 28.947 28.738 -0.091 0.000 0.896 70 Q HN 0.162 nan 8.270 nan 0.000 0.434 71 R N -0.033 120.359 120.500 -0.180 0.000 2.096 71 R HA 0.014 4.255 4.340 -0.166 0.000 0.235 71 R C 1.008 177.251 176.300 -0.096 0.000 1.127 71 R CA 1.090 57.008 56.100 -0.302 0.000 0.968 71 R CB -0.834 29.201 30.300 -0.443 0.000 0.861 71 R HN 0.440 nan 8.270 nan 0.000 0.440 72 G N 0.088 108.869 108.800 -0.032 0.000 2.707 72 G HA2 -0.275 3.586 3.960 -0.166 0.000 0.686 72 G HA3 -0.275 3.586 3.960 -0.166 0.000 0.686 72 G C 0.275 175.215 174.900 0.067 0.000 1.315 72 G CA 0.121 45.234 45.100 0.023 0.000 0.832 72 G HN 0.212 nan 8.290 nan 0.000 0.573 73 Q N -0.393 119.442 119.800 0.057 0.000 2.030 73 Q HA -0.119 4.122 4.340 -0.166 0.000 0.204 73 Q C 2.696 178.749 176.000 0.088 0.000 0.986 73 Q CA 3.010 58.851 55.803 0.064 0.000 0.843 73 Q CB -0.224 28.542 28.738 0.047 0.000 0.904 73 Q HN 0.619 nan 8.270 nan 0.000 0.420 74 Q N -1.025 118.831 119.800 0.093 0.000 2.119 74 Q HA -0.163 4.077 4.340 -0.166 0.000 0.201 74 Q C 1.950 178.026 176.000 0.127 0.000 0.972 74 Q CA 1.420 57.279 55.803 0.094 0.000 0.847 74 Q CB -0.579 28.207 28.738 0.079 0.000 0.903 74 Q HN 0.550 nan 8.270 nan 0.000 0.433 75 Y N 1.500 121.823 120.300 0.038 0.000 2.145 75 Y HA -0.183 4.267 4.550 -0.166 0.000 0.286 75 Y C 2.068 177.998 175.900 0.051 0.000 1.145 75 Y CA 1.247 59.375 58.100 0.046 0.000 1.148 75 Y CB -0.394 38.087 38.460 0.035 0.000 0.981 75 Y HN -0.013 nan 8.280 nan 0.000 0.507 76 L N -0.004 121.428 121.223 0.349 0.000 2.012 76 L HA -0.237 4.004 4.340 -0.166 0.000 0.210 76 L C 2.436 179.364 176.870 0.098 0.000 1.073 76 L CA 1.922 56.899 54.840 0.228 0.000 0.748 76 L CB -0.659 41.490 42.059 0.150 0.000 0.891 76 L HN 0.265 nan 8.230 nan 0.000 0.431 77 E N 0.075 120.315 120.200 0.067 0.000 2.110 77 E HA -0.223 4.028 4.350 -0.166 0.000 0.193 77 E C 2.282 178.874 176.600 -0.015 0.000 0.988 77 E CA 1.168 57.579 56.400 0.020 0.000 0.804 77 E CB -0.132 29.581 29.700 0.021 0.000 0.745 77 E HN 0.519 nan 8.360 nan 0.000 0.458 78 A N 1.148 123.971 122.820 0.004 0.000 1.898 78 A HA -0.126 4.094 4.320 -0.166 0.000 0.216 78 A C 2.157 179.760 177.584 0.031 0.000 1.181 78 A CA 0.800 52.863 52.037 0.044 0.000 0.620 78 A CB -0.524 18.502 19.000 0.044 0.000 0.819 78 A HN 0.212 nan 8.150 nan 0.000 0.442 79 L N -0.397 120.793 121.223 -0.055 0.000 2.027 79 L HA -0.107 4.134 4.340 -0.166 0.000 0.206 79 L C 2.360 179.269 176.870 0.066 0.000 1.074 79 L CA 1.494 56.331 54.840 -0.005 0.000 0.745 79 L CB -0.241 41.825 42.059 0.011 0.000 0.898 79 L HN 0.414 nan 8.230 nan 0.000 0.433 80 I N -0.819 119.792 120.570 0.067 0.000 2.264 80 I HA -0.317 3.753 4.170 -0.166 0.000 0.248 80 I C 2.255 178.434 176.117 0.103 0.000 1.111 80 I CA 1.659 63.033 61.300 0.125 0.000 1.382 80 I CB -0.503 37.526 38.000 0.047 0.000 1.060 80 I HN 0.317 nan 8.210 nan 0.000 0.418 81 T N -0.395 114.098 114.554 -0.102 0.000 2.737 81 T HA -0.168 4.083 4.350 -0.166 0.000 0.265 81 T C 1.367 175.800 174.700 -0.446 0.000 1.038 81 T CA 1.612 63.500 62.100 -0.353 0.000 1.144 81 T CB -0.264 68.168 68.868 -0.727 0.000 0.866 81 T HN 0.291 nan 8.240 nan 0.000 0.434 82 Y N 0.714 121.026 120.300 0.019 0.000 2.458 82 Y HA 0.451 4.901 4.550 -0.166 0.000 0.254 82 Y C 1.729 177.616 175.900 -0.021 0.000 1.120 82 Y CA -0.320 57.772 58.100 -0.013 0.000 1.282 82 Y CB -0.309 38.132 38.460 -0.031 0.000 1.109 82 Y HN 0.388 nan 8.280 nan 0.000 0.526 83 G N 0.924 109.788 108.800 0.106 0.000 2.697 83 G HA2 -0.116 3.745 3.960 -0.166 0.000 0.240 83 G HA3 -0.116 3.745 3.960 -0.166 0.000 0.240 83 G C -0.106 174.837 174.900 0.072 0.000 1.346 83 G CA -0.027 45.117 45.100 0.075 0.000 0.887 83 G HN 0.616 nan 8.290 nan 0.000 0.569 84 T N -2.895 111.686 114.554 0.045 0.000 2.883 84 T HA 0.772 5.023 4.350 -0.166 0.000 0.301 84 T C -1.673 173.032 174.700 0.008 0.000 1.158 84 T CA -0.234 61.885 62.100 0.033 0.000 1.007 84 T CB 2.726 71.623 68.868 0.049 0.000 1.186 84 T HN 0.693 nan 8.240 nan 0.000 0.499 85 P HA 0.207 nan 4.420 nan 0.000 0.245 85 P C 0.648 177.939 177.300 -0.016 0.000 1.212 85 P CA 0.212 63.305 63.100 -0.012 0.000 0.774 85 P CB 0.052 31.746 31.700 -0.010 0.000 0.999 86 L N -0.617 120.601 121.223 -0.009 0.000 2.912 86 L HA 0.413 4.654 4.340 -0.166 0.000 0.240 86 L C 1.296 178.145 176.870 -0.035 0.000 1.262 86 L CA 0.303 55.132 54.840 -0.019 0.000 1.058 86 L CB -0.573 41.482 42.059 -0.007 0.000 1.383 86 L HN 0.085 nan 8.230 nan 0.000 0.512 87 G N 0.296 109.072 108.800 -0.040 0.000 2.179 87 G HA2 -0.286 3.575 3.960 -0.166 0.000 0.220 87 G HA3 -0.286 3.575 3.960 -0.166 0.000 0.220 87 G C 0.024 174.903 174.900 -0.035 0.000 0.990 87 G CA -0.080 44.985 45.100 -0.057 0.000 0.646 87 G HN 0.252 nan 8.290 nan 0.000 0.517 88 M N 3.461 123.064 119.600 0.004 0.000 2.069 88 M HA 0.560 4.941 4.480 -0.166 0.000 0.349 88 M C -2.098 174.203 176.300 0.002 0.000 1.194 88 M CA -3.257 52.082 55.300 0.065 0.000 1.081 88 M CB 0.839 33.517 32.600 0.129 0.000 1.500 88 M HN 0.025 nan 8.290 nan 0.000 0.438 89 P HA 0.087 nan 4.420 nan 0.000 0.268 89 P C -1.378 175.665 177.300 -0.428 0.000 1.208 89 P CA 0.034 62.929 63.100 -0.342 0.000 0.777 89 P CB -0.044 31.276 31.700 -0.633 0.000 0.875 90 N N 0.415 118.868 118.700 -0.411 0.000 2.437 90 N HA 0.180 4.821 4.740 -0.166 0.000 0.243 90 N C -0.076 175.218 175.510 -0.359 0.000 1.041 90 N CA -0.732 52.165 53.050 -0.255 0.000 0.940 90 N CB 0.248 38.673 38.487 -0.104 0.000 1.133 90 N HN 0.386 nan 8.380 nan 0.000 0.506 91 W N 1.757 123.016 121.300 -0.067 0.000 2.737 91 W HA 0.309 4.870 4.660 -0.166 0.000 0.262 91 W C 1.921 178.384 176.519 -0.092 0.000 1.282 91 W CA -0.029 57.273 57.345 -0.071 0.000 1.386 91 W CB 0.262 29.683 29.460 -0.066 0.000 1.099 91 W HN 0.744 nan 8.180 nan 0.000 0.621 92 G N -0.668 108.156 108.800 0.039 0.000 2.497 92 G HA2 -0.118 3.743 3.960 -0.166 0.000 0.210 92 G HA3 -0.118 3.743 3.960 -0.166 0.000 0.210 92 G C 1.578 176.441 174.900 -0.062 0.000 1.177 92 G CA 0.804 45.872 45.100 -0.052 0.000 0.822 92 G HN 0.064 nan 8.290 nan 0.000 0.550 93 S N 1.422 117.068 115.700 -0.090 0.000 2.365 93 S HA -0.207 4.164 4.470 -0.166 0.000 0.225 93 S C 2.763 177.355 174.600 -0.014 0.000 1.039 93 S CA 2.043 60.238 58.200 -0.009 0.000 1.033 93 S CB -0.388 62.848 63.200 0.061 0.000 0.887 93 S HN 0.617 nan 8.310 nan 0.000 0.447 94 S N 0.407 116.080 115.700 -0.045 0.000 2.423 94 S HA 0.181 4.551 4.470 -0.166 0.000 0.231 94 S C 1.657 176.245 174.600 -0.020 0.000 1.014 94 S CA 1.109 59.277 58.200 -0.053 0.000 0.965 94 S CB -0.508 62.621 63.200 -0.118 0.000 0.785 94 S HN 0.964 nan 8.310 nan 0.000 0.495 95 G N 0.534 109.335 108.800 0.001 0.000 2.144 95 G HA2 -0.256 3.605 3.960 -0.166 0.000 0.218 95 G HA3 -0.256 3.605 3.960 -0.166 0.000 0.218 95 G C 0.448 175.376 174.900 0.046 0.000 0.988 95 G CA 0.517 45.628 45.100 0.018 0.000 0.659 95 G HN 0.487 nan 8.290 nan 0.000 0.522 96 E N -0.326 119.924 120.200 0.084 0.000 2.047 96 E HA 0.184 4.435 4.350 -0.166 0.000 0.191 96 E C 1.392 178.085 176.600 0.155 0.000 0.987 96 E CA 1.081 57.576 56.400 0.159 0.000 0.799 96 E CB -0.023 29.866 29.700 0.315 0.000 0.752 96 E HN 0.645 nan 8.360 nan 0.000 0.449 97 L N -0.118 121.202 121.223 0.161 0.000 2.319 97 L HA 0.373 4.614 4.340 -0.166 0.000 0.267 97 L C 0.204 177.094 176.870 0.034 0.000 1.011 97 L CA -0.977 53.905 54.840 0.070 0.000 0.818 97 L CB 1.845 43.924 42.059 0.033 0.000 1.316 97 L HN 0.006 nan 8.230 nan 0.000 0.432 98 S N 0.217 115.919 115.700 0.004 0.000 2.645 98 S HA 0.279 4.649 4.470 -0.166 0.000 0.266 98 S C 0.748 175.340 174.600 -0.014 0.000 1.258 98 S CA -0.659 57.539 58.200 -0.004 0.000 0.990 98 S CB 1.300 64.496 63.200 -0.007 0.000 0.967 98 S HN 0.527 nan 8.310 nan 0.000 0.556 99 K N 0.732 121.124 120.400 -0.014 0.000 2.148 99 K HA -0.056 4.164 4.320 -0.166 0.000 0.204 99 K C 1.833 178.423 176.600 -0.016 0.000 1.050 99 K CA 1.378 57.654 56.287 -0.019 0.000 0.942 99 K CB -0.452 32.040 32.500 -0.012 0.000 0.724 99 K HN 0.706 nan 8.250 nan 0.000 0.446 100 E N 0.714 120.906 120.200 -0.013 0.000 2.106 100 E HA -0.132 4.118 4.350 -0.166 0.000 0.192 100 E C 2.043 178.629 176.600 -0.023 0.000 0.984 100 E CA 1.030 57.423 56.400 -0.012 0.000 0.806 100 E CB 0.003 29.697 29.700 -0.009 0.000 0.750 100 E HN 0.318 nan 8.360 nan 0.000 0.458 101 Q N -0.104 119.675 119.800 -0.034 0.000 2.137 101 Q HA 0.031 4.272 4.340 -0.166 0.000 0.198 101 Q C 2.174 178.133 176.000 -0.068 0.000 0.960 101 Q CA 0.746 56.514 55.803 -0.058 0.000 0.847 101 Q CB 0.049 28.746 28.738 -0.068 0.000 0.915 101 Q HN 0.321 nan 8.270 nan 0.000 0.448 102 I N 0.455 120.992 120.570 -0.054 0.000 2.394 102 I HA -0.236 3.835 4.170 -0.166 0.000 0.251 102 I C 1.962 178.061 176.117 -0.030 0.000 1.136 102 I CA 1.023 62.291 61.300 -0.053 0.000 1.425 102 I CB -0.285 37.690 38.000 -0.042 0.000 1.079 102 I HN 0.205 nan 8.210 nan 0.000 0.425 103 T N 1.299 115.843 114.554 -0.017 0.000 2.777 103 T HA -0.102 4.149 4.350 -0.166 0.000 0.266 103 T C 1.978 176.685 174.700 0.012 0.000 1.040 103 T CA 1.138 63.240 62.100 0.004 0.000 1.141 103 T CB -0.220 68.653 68.868 0.008 0.000 0.868 103 T HN 0.257 nan 8.240 nan 0.000 0.444 104 L N 0.219 121.437 121.223 -0.008 0.000 2.093 104 L HA -0.060 4.180 4.340 -0.166 0.000 0.208 104 L C 2.669 179.541 176.870 0.003 0.000 1.085 104 L CA 0.817 55.653 54.840 -0.006 0.000 0.755 104 L CB -0.427 41.602 42.059 -0.049 0.000 0.904 104 L HN 0.265 nan 8.230 nan 0.000 0.435 105 M N -0.650 118.929 119.600 -0.034 0.000 2.132 105 M HA -0.125 4.256 4.480 -0.166 0.000 0.263 105 M C 2.568 178.904 176.300 0.060 0.000 1.065 105 M CA 1.800 57.092 55.300 -0.014 0.000 1.122 105 M CB -1.317 31.226 32.600 -0.094 0.000 1.365 105 M HN 0.253 nan 8.290 nan 0.000 0.411 106 A N 0.295 123.139 122.820 0.039 0.000 1.902 106 A HA -0.181 4.040 4.320 -0.166 0.000 0.217 106 A C 2.303 179.932 177.584 0.075 0.000 1.181 106 A CA 1.674 53.743 52.037 0.052 0.000 0.623 106 A CB -0.512 18.516 19.000 0.047 0.000 0.818 106 A HN 0.476 nan 8.150 nan 0.000 0.443 107 K N -1.931 118.530 120.400 0.102 0.000 2.097 107 K HA -0.112 4.108 4.320 -0.166 0.000 0.205 107 K C 1.968 178.722 176.600 0.257 0.000 1.050 107 K CA 1.467 57.846 56.287 0.154 0.000 0.938 107 K CB -0.334 32.263 32.500 0.162 0.000 0.718 107 K HN 0.608 nan 8.250 nan 0.000 0.442 108 Y N 2.415 122.748 120.300 0.056 0.000 2.114 108 Y HA -0.181 4.270 4.550 -0.166 0.000 0.284 108 Y C 1.813 177.715 175.900 0.004 0.000 1.143 108 Y CA 1.565 59.657 58.100 -0.014 0.000 1.135 108 Y CB -0.223 38.108 38.460 -0.215 0.000 0.980 108 Y HN 0.022 nan 8.280 nan 0.000 0.499 109 I N -1.087 119.408 120.570 -0.125 0.000 3.241 109 I HA -0.134 3.937 4.170 -0.166 0.000 0.280 109 I C 1.316 177.340 176.117 -0.154 0.000 1.320 109 I CA 1.091 62.243 61.300 -0.246 0.000 1.413 109 I CB -0.574 37.354 38.000 -0.120 0.000 1.060 109 I HN 0.341 nan 8.210 nan 0.000 0.500 110 Q N 0.036 119.796 119.800 -0.067 0.000 2.360 110 Q HA 0.128 4.369 4.340 -0.166 0.000 0.202 110 Q C -0.213 175.684 176.000 -0.171 0.000 0.915 110 Q CA 0.190 55.933 55.803 -0.100 0.000 0.943 110 Q CB 0.188 28.873 28.738 -0.088 0.000 1.064 110 Q HN 0.651 nan 8.270 nan 0.000 0.511 111 H N -0.645 118.341 119.070 -0.141 0.000 2.544 111 H HA 0.212 4.668 4.556 -0.166 0.000 0.342 111 H C -0.160 175.082 175.328 -0.144 0.000 1.185 111 H CA -0.306 55.684 56.048 -0.097 0.000 1.264 111 H CB 1.165 30.932 29.762 0.008 0.000 1.607 111 H HN -0.135 nan 8.280 nan 0.000 0.550 112 T N 3.587 118.166 114.554 0.043 0.000 2.940 112 T HA 0.086 4.336 4.350 -0.166 0.000 0.309 112 T C -2.204 172.475 174.700 -0.034 0.000 1.056 112 T CA -0.902 61.190 62.100 -0.013 0.000 1.137 112 T CB 0.179 69.050 68.868 0.005 0.000 0.976 112 T HN 0.375 nan 8.240 nan 0.000 0.547 113 P HA 0.244 nan 4.420 nan 0.000 0.271 113 P C -2.279 175.031 177.300 0.016 0.000 1.226 113 P CA -1.092 61.944 63.100 -0.105 0.000 0.765 113 P CB -0.267 31.369 31.700 -0.106 0.000 0.835 114 P HA 0.075 nan 4.420 nan 0.000 0.269 114 P C -0.487 176.878 177.300 0.108 0.000 1.215 114 P CA 0.049 63.252 63.100 0.172 0.000 0.780 114 P CB 0.483 32.371 31.700 0.314 0.000 0.898 115 Q N 2.178 122.033 119.800 0.091 0.000 2.290 115 Q HA 0.377 4.618 4.340 -0.166 0.000 0.259 115 Q C -2.119 173.927 176.000 0.076 0.000 0.941 115 Q CA -1.561 54.291 55.803 0.082 0.000 0.912 115 Q CB 1.032 29.840 28.738 0.117 0.000 1.244 115 Q HN 0.371 nan 8.270 nan 0.000 0.441 116 P HA 0.287 nan 4.420 nan 0.000 0.276 116 P C -2.409 175.062 177.300 0.285 0.000 1.244 116 P CA -1.129 62.000 63.100 0.049 0.000 0.801 116 P CB 0.088 31.666 31.700 -0.204 0.000 1.006 117 P HA 0.117 nan 4.420 nan 0.000 0.274 117 P C -0.204 177.346 177.300 0.415 0.000 1.237 117 P CA -0.078 63.205 63.100 0.305 0.000 0.793 117 P CB 0.932 32.783 31.700 0.252 0.000 0.977 118 E N 0.294 120.667 120.200 0.289 0.000 2.620 118 E HA 0.198 4.448 4.350 -0.166 0.000 0.255 118 E C -0.616 176.170 176.600 0.310 0.000 1.346 118 E CA 0.096 56.623 56.400 0.212 0.000 1.013 118 E CB 0.475 30.234 29.700 0.099 0.000 1.131 118 E HN 0.596 nan 8.360 nan 0.000 0.608 119 W N 0.386 121.665 121.300 -0.035 0.000 2.320 119 W HA 0.362 4.922 4.660 -0.166 0.000 0.287 119 W C -0.761 175.729 176.519 -0.048 0.000 1.041 119 W CA -0.253 57.079 57.345 -0.021 0.000 1.148 119 W CB 0.639 30.092 29.460 -0.012 0.000 1.046 119 W HN 0.525 nan 8.180 nan 0.000 0.295 120 G N 1.895 110.569 108.800 -0.210 0.000 2.736 120 G HA2 0.297 4.157 3.960 -0.166 0.000 0.229 120 G HA3 0.297 4.157 3.960 -0.166 0.000 0.229 120 G C 0.387 175.144 174.900 -0.237 0.000 1.380 120 G CA -0.374 44.626 45.100 -0.166 0.000 1.040 120 G HN 0.300 nan 8.290 nan 0.000 0.568 121 M N 0.398 119.905 119.600 -0.155 0.000 2.149 121 M HA 0.038 4.419 4.480 -0.166 0.000 0.261 121 M C -0.480 175.728 176.300 -0.154 0.000 1.064 121 M CA 1.607 56.827 55.300 -0.134 0.000 1.102 121 M CB -1.011 31.531 32.600 -0.098 0.000 1.369 121 M HN 0.243 nan 8.290 nan 0.000 0.408 122 P HA -0.089 nan 4.420 nan 0.000 0.216 122 P C 0.981 178.132 177.300 -0.249 0.000 1.153 122 P CA 1.256 64.259 63.100 -0.162 0.000 0.844 122 P CB 0.020 31.631 31.700 -0.147 0.000 0.787 123 E N -1.307 118.611 120.200 -0.469 0.000 2.106 123 E HA -0.102 4.149 4.350 -0.166 0.000 0.192 123 E C 2.042 178.266 176.600 -0.628 0.000 0.984 123 E CA 1.193 57.090 56.400 -0.837 0.000 0.806 123 E CB -0.686 27.945 29.700 -1.782 0.000 0.750 123 E HN 0.208 nan 8.360 nan 0.000 0.458 124 M N -0.228 119.126 119.600 -0.409 0.000 2.132 124 M HA -0.105 4.276 4.480 -0.166 0.000 0.263 124 M C 2.081 178.430 176.300 0.082 0.000 1.065 124 M CA 1.396 56.684 55.300 -0.020 0.000 1.122 124 M CB -0.097 32.505 32.600 0.004 0.000 1.365 124 M HN 0.013 nan 8.290 nan 0.000 0.411 125 R N -0.277 120.246 120.500 0.038 0.000 2.092 125 R HA -0.158 4.082 4.340 -0.166 0.000 0.231 125 R C 2.035 178.453 176.300 0.197 0.000 1.119 125 R CA 1.301 57.516 56.100 0.192 0.000 0.970 125 R CB -0.360 30.020 30.300 0.134 0.000 0.864 125 R HN 0.284 nan 8.270 nan 0.000 0.440 126 E N 1.340 121.576 120.200 0.061 0.000 2.058 126 E HA -0.177 4.074 4.350 -0.166 0.000 0.194 126 E C 1.820 178.479 176.600 0.099 0.000 0.997 126 E CA 2.210 58.635 56.400 0.041 0.000 0.801 126 E CB -0.118 29.560 29.700 -0.036 0.000 0.746 126 E HN 0.259 nan 8.360 nan 0.000 0.450 127 S N -0.995 114.801 115.700 0.159 0.000 2.489 127 S HA -0.077 4.293 4.470 -0.166 0.000 0.228 127 S C 0.587 175.334 174.600 0.245 0.000 0.995 127 S CA 0.111 58.444 58.200 0.222 0.000 0.934 127 S CB -0.603 62.807 63.200 0.351 0.000 0.771 127 S HN 0.428 nan 8.310 nan 0.000 0.522 128 W N 3.591 124.925 121.300 0.056 0.000 2.251 128 W HA 0.433 4.994 4.660 -0.165 0.000 0.327 128 W C -0.529 176.004 176.519 0.024 0.000 1.361 128 W CA -0.907 56.461 57.345 0.037 0.000 1.234 128 W CB 0.050 29.523 29.460 0.022 0.000 1.212 128 W HN 0.052 nan 8.180 nan 0.000 0.557 129 K N 5.429 125.681 120.400 -0.246 0.000 2.541 129 K HA 0.370 4.590 4.320 -0.166 0.000 0.250 129 K C -1.431 174.946 176.600 -0.370 0.000 0.950 129 K CA -1.009 55.056 56.287 -0.371 0.000 0.805 129 K CB 2.073 34.499 32.500 -0.124 0.000 1.166 129 K HN 0.109 nan 8.250 nan 0.000 0.430 130 V N 5.443 125.067 119.914 -0.484 0.000 2.368 130 V HA 0.133 4.154 4.120 -0.166 0.000 0.266 130 V C 1.212 177.221 176.094 -0.141 0.000 1.045 130 V CA -0.306 61.855 62.300 -0.232 0.000 0.899 130 V CB 0.610 32.295 31.823 -0.230 0.000 1.006 130 V HN 0.772 nan 8.190 nan 0.000 0.470 131 L N 4.627 125.810 121.223 -0.067 0.000 2.162 131 L HA 0.163 4.404 4.340 -0.166 0.000 0.205 131 L C 0.306 177.163 176.870 -0.021 0.000 1.086 131 L CA 0.947 55.764 54.840 -0.040 0.000 0.778 131 L CB 0.172 42.225 42.059 -0.011 0.000 0.928 131 L HN 0.441 nan 8.230 nan 0.000 0.446 132 V N 0.527 120.438 119.914 -0.006 0.000 2.524 132 V HA 0.199 4.220 4.120 -0.166 0.000 0.297 132 V C -0.378 175.725 176.094 0.014 0.000 1.035 132 V CA -1.105 61.202 62.300 0.012 0.000 0.867 132 V CB 1.652 33.498 31.823 0.038 0.000 1.004 132 V HN 0.113 nan 8.190 nan 0.000 0.426 133 K N 6.476 126.880 120.400 0.008 0.000 2.436 133 K HA 0.147 4.368 4.320 -0.166 0.000 0.275 133 K C -1.328 175.292 176.600 0.033 0.000 0.999 133 K CA -1.078 55.217 56.287 0.013 0.000 0.980 133 K CB 0.789 33.293 32.500 0.007 0.000 0.919 133 K HN 0.373 nan 8.250 nan 0.000 0.484 134 P HA -0.282 nan 4.420 nan 0.000 0.217 134 P C 0.764 178.097 177.300 0.055 0.000 1.148 134 P CA 1.573 64.702 63.100 0.049 0.000 0.834 134 P CB 0.152 31.870 31.700 0.031 0.000 0.783 135 E N 0.247 120.472 120.200 0.042 0.000 2.152 135 E HA -0.164 4.086 4.350 -0.166 0.000 0.192 135 E C 0.783 177.410 176.600 0.045 0.000 0.983 135 E CA 1.097 57.522 56.400 0.041 0.000 0.818 135 E CB -0.977 28.741 29.700 0.030 0.000 0.758 135 E HN 0.197 nan 8.360 nan 0.000 0.467 136 D N 0.945 121.370 120.400 0.042 0.000 2.349 136 D HA 0.088 4.629 4.640 -0.166 0.000 0.224 136 D C 0.080 176.415 176.300 0.059 0.000 1.029 136 D CA 0.197 54.223 54.000 0.043 0.000 0.879 136 D CB 0.050 40.869 40.800 0.032 0.000 0.906 136 D HN 0.115 nan 8.370 nan 0.000 0.528 137 R N 1.428 121.973 120.500 0.076 0.000 2.457 137 R HA 0.347 4.588 4.340 -0.166 0.000 0.284 137 R C -2.113 174.258 176.300 0.119 0.000 1.024 137 R CA -1.556 54.605 56.100 0.103 0.000 1.025 137 R CB 0.549 30.925 30.300 0.127 0.000 1.063 137 R HN -0.030 nan 8.270 nan 0.000 0.493 138 P HA -0.049 nan 4.420 nan 0.000 0.266 138 P C -0.661 176.777 177.300 0.231 0.000 1.193 138 P CA 0.205 63.403 63.100 0.163 0.000 0.770 138 P CB 0.696 32.503 31.700 0.179 0.000 0.836 139 K N 0.820 121.326 120.400 0.177 0.000 2.367 139 K HA 0.133 4.354 4.320 -0.166 0.000 0.194 139 K C 0.825 177.535 176.600 0.183 0.000 1.027 139 K CA 0.499 56.906 56.287 0.200 0.000 1.075 139 K CB 0.364 32.929 32.500 0.108 0.000 0.845 139 K HN 0.409 nan 8.250 nan 0.000 0.529 140 K N 0.446 120.870 120.400 0.040 0.000 2.469 140 K HA 0.176 4.396 4.320 -0.166 0.000 0.268 140 K C -1.132 175.186 176.600 -0.470 0.000 1.027 140 K CA -0.785 55.294 56.287 -0.346 0.000 0.893 140 K CB 2.087 34.445 32.500 -0.237 0.000 1.460 140 K HN -0.155 nan 8.250 nan 0.000 0.449 141 Q N 2.108 121.379 119.800 -0.881 0.000 2.296 141 Q HA 0.120 4.360 4.340 -0.166 0.000 0.263 141 Q C -0.270 175.575 176.000 -0.258 0.000 1.026 141 Q CA 0.053 55.451 55.803 -0.674 0.000 0.912 141 Q CB 0.306 28.576 28.738 -0.780 0.000 1.198 141 Q HN 0.478 nan 8.270 nan 0.000 0.407 142 L N 4.056 125.222 121.223 -0.094 0.000 2.783 142 L HA 0.194 4.435 4.340 -0.166 0.000 0.236 142 L C -0.372 176.484 176.870 -0.023 0.000 1.225 142 L CA -0.281 54.533 54.840 -0.042 0.000 1.026 142 L CB -0.858 41.206 42.059 0.008 0.000 1.314 142 L HN 0.587 nan 8.230 nan 0.000 0.489 143 N N -3.642 115.036 118.700 -0.036 0.000 2.647 143 N HA 0.239 4.880 4.740 -0.166 0.000 0.266 143 N C -0.432 175.063 175.510 -0.024 0.000 1.373 143 N CA -0.801 52.242 53.050 -0.011 0.000 0.807 143 N CB 0.786 39.286 38.487 0.021 0.000 1.513 143 N HN -0.233 nan 8.380 nan 0.000 0.505 144 D N -0.271 120.125 120.400 -0.007 0.000 2.342 144 D HA 0.207 4.748 4.640 -0.166 0.000 0.221 144 D C -0.088 176.216 176.300 0.007 0.000 1.101 144 D CA -0.007 53.989 54.000 -0.008 0.000 0.837 144 D CB -0.024 40.774 40.800 -0.004 0.000 0.938 144 D HN 0.396 nan 8.370 nan 0.000 0.508 145 L N 1.029 122.264 121.223 0.019 0.000 2.456 145 L HA 0.037 4.277 4.340 -0.166 0.000 0.272 145 L C 0.783 177.678 176.870 0.041 0.000 1.189 145 L CA -0.025 54.839 54.840 0.039 0.000 0.846 145 L CB 0.506 42.599 42.059 0.056 0.000 1.111 145 L HN -0.183 nan 8.230 nan 0.000 0.475 146 D N 3.251 123.682 120.400 0.051 0.000 2.483 146 D HA 0.152 4.693 4.640 -0.166 0.000 0.220 146 D C 1.043 177.386 176.300 0.073 0.000 1.173 146 D CA -0.083 53.949 54.000 0.053 0.000 0.964 146 D CB 0.539 41.371 40.800 0.053 0.000 1.046 146 D HN 0.370 nan 8.370 nan 0.000 0.517 147 L N 3.892 125.165 121.223 0.084 0.000 2.012 147 L HA -0.089 4.152 4.340 -0.166 0.000 0.210 147 L C -0.374 176.560 176.870 0.106 0.000 1.073 147 L CA 0.971 55.874 54.840 0.106 0.000 0.748 147 L CB -1.633 40.514 42.059 0.145 0.000 0.891 147 L HN 0.358 nan 8.230 nan 0.000 0.431 148 P HA -0.177 nan 4.420 nan 0.000 0.221 148 P C 0.633 177.986 177.300 0.089 0.000 1.145 148 P CA 1.553 64.747 63.100 0.156 0.000 0.795 148 P CB -0.137 31.660 31.700 0.162 0.000 0.775 149 N N -1.292 117.443 118.700 0.058 0.000 2.238 149 N HA 0.104 4.744 4.740 -0.166 0.000 0.222 149 N C -0.289 175.276 175.510 0.091 0.000 1.133 149 N CA -0.286 52.792 53.050 0.048 0.000 0.854 149 N CB -0.372 38.170 38.487 0.093 0.000 1.041 149 N HN -0.085 nan 8.380 nan 0.000 0.510 150 L N 0.866 122.124 121.223 0.058 0.000 2.350 150 L HA 0.437 4.678 4.340 -0.166 0.000 0.275 150 L C -0.844 176.045 176.870 0.031 0.000 1.099 150 L CA -0.079 54.826 54.840 0.109 0.000 0.808 150 L CB 0.234 42.345 42.059 0.087 0.000 1.149 150 L HN -0.016 nan 8.230 nan 0.000 0.442 151 F N 2.041 121.903 119.950 -0.147 0.000 2.436 151 F HA 0.366 4.793 4.527 -0.165 0.000 0.340 151 F C 0.550 176.300 175.800 -0.084 0.000 1.113 151 F CA -0.381 57.497 58.000 -0.203 0.000 1.022 151 F CB 1.800 40.520 39.000 -0.467 0.000 1.128 151 F HN 0.366 nan 8.300 nan 0.000 0.466 152 S N 3.617 119.394 115.700 0.128 0.000 2.404 152 S HA 0.607 4.978 4.470 -0.166 0.000 0.309 152 S C -0.768 173.916 174.600 0.140 0.000 1.076 152 S CA -0.519 57.758 58.200 0.128 0.000 1.095 152 S CB -0.051 63.223 63.200 0.122 0.000 0.972 152 S HN 0.354 nan 8.310 nan 0.000 0.484 153 V N 5.054 125.023 119.914 0.091 0.000 2.532 153 V HA 0.415 4.435 4.120 -0.166 0.000 0.295 153 V C 0.523 176.632 176.094 0.025 0.000 1.041 153 V CA -0.744 61.582 62.300 0.044 0.000 0.926 153 V CB 1.836 33.679 31.823 0.035 0.000 0.992 153 V HN 0.799 nan 8.190 nan 0.000 0.457 154 T N 6.156 120.699 114.554 -0.017 0.000 2.728 154 T HA 0.428 4.678 4.350 -0.166 0.000 0.296 154 T C 0.162 174.815 174.700 -0.080 0.000 0.940 154 T CA -0.170 61.900 62.100 -0.050 0.000 1.013 154 T CB 0.119 68.932 68.868 -0.092 0.000 0.912 154 T HN 0.414 nan 8.240 nan 0.000 0.484 155 L N 4.568 125.761 121.223 -0.050 0.000 2.422 155 L HA 0.360 4.600 4.340 -0.166 0.000 0.256 155 L C 1.999 178.826 176.870 -0.073 0.000 1.202 155 L CA -0.600 54.217 54.840 -0.038 0.000 1.119 155 L CB -0.263 41.796 42.059 0.001 0.000 1.383 155 L HN 0.652 nan 8.230 nan 0.000 0.411 156 R N 1.350 121.773 120.500 -0.129 0.000 2.223 156 R HA -0.248 3.992 4.340 -0.166 0.000 0.229 156 R C 1.053 177.209 176.300 -0.239 0.000 1.105 156 R CA 2.738 58.718 56.100 -0.200 0.000 0.880 156 R CB 0.030 30.207 30.300 -0.206 0.000 0.853 156 R HN 0.555 nan 8.270 nan 0.000 0.429 157 D N -0.649 119.711 120.400 -0.067 0.000 2.351 157 D HA -0.084 4.457 4.640 -0.166 0.000 0.216 157 D C 1.230 177.617 176.300 0.146 0.000 0.968 157 D CA 1.172 55.209 54.000 0.062 0.000 0.899 157 D CB 0.027 40.937 40.800 0.184 0.000 0.907 157 D HN 0.460 nan 8.370 nan 0.000 0.514 158 A N -0.186 122.670 122.820 0.060 0.000 2.132 158 A HA 0.429 4.650 4.320 -0.166 0.000 0.213 158 A C 1.718 179.359 177.584 0.094 0.000 1.154 158 A CA 0.692 52.783 52.037 0.090 0.000 0.753 158 A CB -0.249 18.787 19.000 0.059 0.000 0.826 158 A HN 0.206 nan 8.150 nan 0.000 0.469 159 G N -0.509 108.309 108.800 0.031 0.000 2.324 159 G HA2 -0.183 3.678 3.960 -0.166 0.000 0.292 159 G HA3 -0.183 3.678 3.960 -0.166 0.000 0.292 159 G C -0.242 174.681 174.900 0.039 0.000 1.079 159 G CA 0.579 45.709 45.100 0.050 0.000 1.026 159 G HN 0.704 nan 8.290 nan 0.000 0.506 160 Q N -1.577 118.229 119.800 0.009 0.000 2.590 160 Q HA 0.740 4.981 4.340 -0.166 0.000 0.295 160 Q C -0.065 175.939 176.000 0.007 0.000 0.973 160 Q CA -0.836 54.978 55.803 0.020 0.000 0.768 160 Q CB 2.172 30.929 28.738 0.032 0.000 1.479 160 Q HN 0.814 nan 8.270 nan 0.000 0.419 161 I N -2.492 118.090 120.570 0.020 0.000 3.042 161 I HA 0.994 5.065 4.170 -0.166 0.000 0.310 161 I C -1.356 174.783 176.117 0.037 0.000 1.117 161 I CA -1.062 60.253 61.300 0.024 0.000 1.003 161 I CB 2.346 40.365 38.000 0.031 0.000 1.228 161 I HN 0.566 nan 8.210 nan 0.000 0.443 162 A N 4.657 127.504 122.820 0.045 0.000 2.393 162 A HA 0.807 5.028 4.320 -0.166 0.000 0.306 162 A C -1.053 176.571 177.584 0.067 0.000 1.050 162 A CA -0.615 51.454 52.037 0.053 0.000 0.724 162 A CB 1.306 20.337 19.000 0.050 0.000 1.248 162 A HN 0.745 nan 8.150 nan 0.000 0.424 163 L N 2.717 123.982 121.223 0.070 0.000 2.264 163 L HA 0.499 4.739 4.340 -0.166 0.000 0.289 163 L C -0.721 176.204 176.870 0.091 0.000 1.044 163 L CA -0.715 54.175 54.840 0.084 0.000 0.807 163 L CB 1.409 43.514 42.059 0.078 0.000 1.192 163 L HN 0.437 nan 8.230 nan 0.000 0.425 164 V N 1.945 121.924 119.914 0.109 0.000 2.417 164 V HA 0.172 4.192 4.120 -0.166 0.000 0.291 164 V C -0.241 175.936 176.094 0.138 0.000 1.024 164 V CA -0.748 61.619 62.300 0.112 0.000 0.861 164 V CB 1.945 33.830 31.823 0.102 0.000 0.985 164 V HN 0.659 nan 8.190 nan 0.000 0.436 165 D N 3.539 124.023 120.400 0.139 0.000 2.383 165 D HA 0.317 4.858 4.640 -0.166 0.000 0.252 165 D C 1.357 177.786 176.300 0.214 0.000 1.166 165 D CA 0.783 54.875 54.000 0.154 0.000 0.879 165 D CB 1.694 42.563 40.800 0.115 0.000 1.164 165 D HN 0.620 nan 8.370 nan 0.000 0.462 166 G N 3.187 112.143 108.800 0.259 0.000 2.440 166 G HA2 -0.261 3.599 3.960 -0.166 0.000 0.218 166 G HA3 -0.261 3.599 3.960 -0.166 0.000 0.218 166 G C 1.136 176.249 174.900 0.355 0.000 1.154 166 G CA 0.509 45.825 45.100 0.361 0.000 0.767 166 G HN 0.533 nan 8.290 nan 0.000 0.552 167 D N 0.061 120.589 120.400 0.215 0.000 2.183 167 D HA -0.031 4.509 4.640 -0.166 0.000 0.205 167 D C 2.940 179.294 176.300 0.091 0.000 0.962 167 D CA 1.321 55.405 54.000 0.141 0.000 0.849 167 D CB -0.058 40.802 40.800 0.099 0.000 0.978 167 D HN 0.459 nan 8.370 nan 0.000 0.488 168 S N -0.156 115.598 115.700 0.090 0.000 2.458 168 S HA -0.006 4.365 4.470 -0.166 0.000 0.223 168 S C 0.958 175.581 174.600 0.039 0.000 1.019 168 S CA 0.304 58.536 58.200 0.052 0.000 0.937 168 S CB 0.362 63.593 63.200 0.052 0.000 0.788 168 S HN -0.090 nan 8.310 nan 0.000 0.511 169 K N 0.077 120.526 120.400 0.082 0.000 3.339 169 K HA -0.091 4.130 4.320 -0.166 0.000 0.299 169 K C -0.833 175.797 176.600 0.050 0.000 1.270 169 K CA 0.990 57.309 56.287 0.052 0.000 0.875 169 K CB -2.022 30.425 32.500 -0.088 0.000 1.298 169 K HN 0.609 nan 8.250 nan 0.000 0.485 170 K N 0.199 120.640 120.400 0.068 0.000 2.207 170 K HA 0.467 4.688 4.320 -0.166 0.000 0.255 170 K C 0.077 176.717 176.600 0.067 0.000 0.941 170 K CA -0.852 55.466 56.287 0.053 0.000 0.825 170 K CB 1.400 33.923 32.500 0.038 0.000 1.119 170 K HN 0.010 nan 8.250 nan 0.000 0.430 171 I N 3.210 123.814 120.570 0.058 0.000 2.664 171 I HA -0.127 3.944 4.170 -0.166 0.000 0.284 171 I C 1.223 177.373 176.117 0.056 0.000 1.154 171 I CA 0.013 61.349 61.300 0.060 0.000 1.402 171 I CB 0.506 38.536 38.000 0.051 0.000 1.395 171 I HN 0.494 nan 8.210 nan 0.000 0.545 172 V N 5.173 125.125 119.914 0.063 0.000 2.788 172 V HA 0.008 4.029 4.120 -0.166 0.000 0.251 172 V C 0.527 176.653 176.094 0.053 0.000 1.068 172 V CA 1.118 63.453 62.300 0.058 0.000 1.090 172 V CB -0.548 31.315 31.823 0.066 0.000 0.710 172 V HN 0.801 nan 8.190 nan 0.000 0.467 173 K N -0.831 119.602 120.400 0.054 0.000 2.610 173 K HA 0.445 4.666 4.320 -0.166 0.000 0.267 173 K C -1.851 174.779 176.600 0.049 0.000 0.943 173 K CA -0.259 56.058 56.287 0.050 0.000 0.862 173 K CB 1.863 34.394 32.500 0.052 0.000 1.376 173 K HN -0.184 nan 8.250 nan 0.000 0.412 174 V N 5.151 125.092 119.914 0.045 0.000 2.459 174 V HA 0.615 4.635 4.120 -0.166 0.000 0.295 174 V C -0.202 175.917 176.094 0.042 0.000 1.029 174 V CA -0.647 61.679 62.300 0.043 0.000 0.874 174 V CB 1.338 33.185 31.823 0.040 0.000 0.985 174 V HN 0.651 nan 8.190 nan 0.000 0.438 175 I N 3.038 123.633 120.570 0.042 0.000 2.509 175 I HA 0.411 4.481 4.170 -0.166 0.000 0.293 175 I C -0.686 175.455 176.117 0.039 0.000 1.020 175 I CA -0.751 60.574 61.300 0.041 0.000 1.088 175 I CB 2.169 40.194 38.000 0.043 0.000 1.267 175 I HN 0.493 nan 8.210 nan 0.000 0.430 176 D N 4.614 125.038 120.400 0.041 0.000 2.390 176 D HA 0.304 4.845 4.640 -0.166 0.000 0.249 176 D C 0.329 176.654 176.300 0.043 0.000 1.144 176 D CA 0.364 54.391 54.000 0.044 0.000 0.880 176 D CB 1.332 42.159 40.800 0.045 0.000 1.182 176 D HN 0.670 nan 8.370 nan 0.000 0.451 177 T N -1.447 113.133 114.554 0.044 0.000 2.604 177 T HA 0.682 4.932 4.350 -0.166 0.000 0.267 177 T C 0.571 175.304 174.700 0.055 0.000 0.923 177 T CA -0.988 61.136 62.100 0.041 0.000 1.077 177 T CB 0.740 69.623 68.868 0.024 0.000 1.392 177 T HN 0.215 nan 8.240 nan 0.000 0.531 178 G N -0.789 108.040 108.800 0.049 0.000 2.562 178 G HA2 0.444 4.304 3.960 -0.166 0.000 0.275 178 G HA3 0.444 4.304 3.960 -0.166 0.000 0.275 178 G C -1.135 173.826 174.900 0.101 0.000 1.196 178 G CA -0.632 44.512 45.100 0.074 0.000 0.908 178 G HN 0.673 nan 8.290 nan 0.000 0.524 179 Y N 1.024 121.335 120.300 0.018 0.000 2.526 179 Y HA 0.299 4.750 4.550 -0.165 0.000 0.330 179 Y C 0.908 176.829 175.900 0.035 0.000 1.156 179 Y CA 0.367 58.484 58.100 0.028 0.000 1.419 179 Y CB 0.373 38.851 38.460 0.030 0.000 1.250 179 Y HN 1.267 nan 8.280 nan 0.000 0.540 180 A N 4.090 126.464 122.820 -0.743 0.000 2.251 180 A HA -0.164 4.057 4.320 -0.166 0.000 0.283 180 A C 0.018 177.489 177.584 -0.190 0.000 1.415 180 A CA 0.562 52.276 52.037 -0.538 0.000 0.742 180 A CB -2.452 16.192 19.000 -0.592 0.000 1.151 180 A HN 0.668 nan 8.150 nan 0.000 0.354 181 V N 1.853 121.687 119.914 -0.133 0.000 2.720 181 V HA -0.042 3.979 4.120 -0.166 0.000 0.307 181 V C 1.701 177.769 176.094 -0.043 0.000 1.071 181 V CA 1.564 63.833 62.300 -0.053 0.000 1.199 181 V CB 0.714 32.513 31.823 -0.040 0.000 0.900 181 V HN 0.869 nan 8.190 nan 0.000 0.494 182 H N 4.037 123.069 119.070 -0.063 0.000 2.406 182 H HA 0.394 4.850 4.556 -0.166 0.000 0.304 182 H C 0.535 175.873 175.328 0.017 0.000 1.042 182 H CA 1.204 57.234 56.048 -0.031 0.000 1.360 182 H CB 0.504 30.234 29.762 -0.053 0.000 1.448 182 H HN 0.671 nan 8.280 nan 0.000 0.553 183 I N -2.558 118.029 120.570 0.027 0.000 2.994 183 I HA 0.555 4.625 4.170 -0.166 0.000 0.306 183 I C -1.075 174.796 176.117 -0.411 0.000 1.195 183 I CA -1.035 60.135 61.300 -0.215 0.000 1.001 183 I CB 2.781 40.617 38.000 -0.273 0.000 1.244 183 I HN -0.208 nan 8.210 nan 0.000 0.437 184 S N 2.783 117.924 115.700 -0.932 0.000 2.472 184 S HA 0.706 5.076 4.470 -0.166 0.000 0.303 184 S C -0.599 173.642 174.600 -0.598 0.000 1.099 184 S CA -0.797 57.078 58.200 -0.541 0.000 1.077 184 S CB 1.295 64.350 63.200 -0.243 0.000 1.031 184 S HN 0.459 nan 8.310 nan 0.000 0.487 185 R N 1.628 121.950 120.500 -0.297 0.000 2.771 185 R HA 0.526 4.767 4.340 -0.166 0.000 0.274 185 R C -1.142 175.094 176.300 -0.107 0.000 0.987 185 R CA -0.771 55.202 56.100 -0.211 0.000 0.908 185 R CB 1.462 31.653 30.300 -0.181 0.000 1.213 185 R HN 0.482 nan 8.270 nan 0.000 0.468 186 M N 0.915 120.472 119.600 -0.073 0.000 2.472 186 M HA 0.296 4.676 4.480 -0.166 0.000 0.331 186 M C 0.516 176.798 176.300 -0.031 0.000 1.170 186 M CA -0.720 54.555 55.300 -0.041 0.000 1.009 186 M CB 1.752 34.326 32.600 -0.043 0.000 1.672 186 M HN 0.678 nan 8.290 nan 0.000 0.453 187 S N 1.262 116.961 115.700 -0.002 0.000 2.585 187 S HA 0.436 4.806 4.470 -0.166 0.000 0.273 187 S C 1.181 175.766 174.600 -0.024 0.000 1.339 187 S CA -0.067 58.141 58.200 0.013 0.000 1.028 187 S CB 0.816 64.071 63.200 0.091 0.000 0.906 187 S HN 0.746 nan 8.310 nan 0.000 0.528 188 A N 2.224 125.034 122.820 -0.016 0.000 2.024 188 A HA -0.079 4.141 4.320 -0.166 0.000 0.220 188 A C 2.384 179.943 177.584 -0.041 0.000 1.164 188 A CA 1.959 53.974 52.037 -0.037 0.000 0.643 188 A CB -1.533 17.470 19.000 0.005 0.000 0.806 188 A HN 1.382 nan 8.150 nan 0.000 0.451 189 S N -2.016 113.668 115.700 -0.026 0.000 2.481 189 S HA 0.308 4.679 4.470 -0.166 0.000 0.231 189 S C 1.581 176.171 174.600 -0.018 0.000 0.996 189 S CA 1.171 59.357 58.200 -0.024 0.000 0.942 189 S CB -0.466 62.692 63.200 -0.071 0.000 0.768 189 S HN 1.952 nan 8.310 nan 0.000 0.520 190 G N 1.701 110.473 108.800 -0.047 0.000 2.159 190 G HA2 -0.332 3.528 3.960 -0.166 0.000 0.256 190 G HA3 -0.332 3.528 3.960 -0.166 0.000 0.256 190 G C 0.778 175.636 174.900 -0.071 0.000 0.977 190 G CA 0.458 45.551 45.100 -0.013 0.000 0.652 190 G HN 0.621 nan 8.290 nan 0.000 0.531 191 R N -1.087 119.240 120.500 -0.289 0.000 2.128 191 R HA 0.295 4.536 4.340 -0.166 0.000 0.211 191 R C 0.291 176.208 176.300 -0.638 0.000 1.067 191 R CA 0.427 56.109 56.100 -0.696 0.000 1.010 191 R CB 0.132 29.543 30.300 -1.481 0.000 0.922 191 R HN 0.348 nan 8.270 nan 0.000 0.457 192 Y N 0.691 120.868 120.300 -0.204 0.000 2.387 192 Y HA 0.376 4.827 4.550 -0.166 0.000 0.336 192 Y C -0.175 175.673 175.900 -0.086 0.000 1.067 192 Y CA -0.881 57.136 58.100 -0.138 0.000 1.114 192 Y CB 1.591 39.971 38.460 -0.133 0.000 1.208 192 Y HN -0.038 nan 8.280 nan 0.000 0.458 193 L N 4.945 126.235 121.223 0.112 0.000 2.296 193 L HA 0.566 4.807 4.340 -0.166 0.000 0.286 193 L C -1.494 175.394 176.870 0.030 0.000 1.023 193 L CA -0.697 54.170 54.840 0.044 0.000 0.812 193 L CB 0.919 43.001 42.059 0.038 0.000 1.223 193 L HN 0.627 nan 8.230 nan 0.000 0.421 194 L N 6.083 127.296 121.223 -0.018 0.000 2.333 194 L HA 0.613 4.854 4.340 -0.166 0.000 0.280 194 L C -0.447 176.380 176.870 -0.073 0.000 1.004 194 L CA -0.761 54.053 54.840 -0.042 0.000 0.820 194 L CB 1.997 44.018 42.059 -0.063 0.000 1.247 194 L HN 0.426 nan 8.230 nan 0.000 0.416 195 V N 1.920 121.801 119.914 -0.054 0.000 2.876 195 V HA 0.702 4.722 4.120 -0.166 0.000 0.312 195 V C -0.891 175.174 176.094 -0.048 0.000 1.085 195 V CA -0.690 61.574 62.300 -0.061 0.000 0.945 195 V CB 2.354 34.160 31.823 -0.028 0.000 1.017 195 V HN 0.703 nan 8.190 nan 0.000 0.428 196 I N 2.383 122.923 120.570 -0.051 0.000 2.607 196 I HA 0.809 4.879 4.170 -0.166 0.000 0.290 196 I C 0.378 176.484 176.117 -0.019 0.000 1.129 196 I CA -0.334 60.942 61.300 -0.039 0.000 1.042 196 I CB 1.768 39.731 38.000 -0.061 0.000 1.242 196 I HN 1.046 nan 8.210 nan 0.000 0.421 197 G N 5.109 113.903 108.800 -0.010 0.000 2.504 197 G HA2 0.282 4.143 3.960 -0.166 0.000 0.288 197 G HA3 0.282 4.143 3.960 -0.166 0.000 0.288 197 G C 0.681 175.582 174.900 0.003 0.000 1.182 197 G CA -0.715 44.389 45.100 0.007 0.000 0.894 197 G HN 0.875 nan 8.290 nan 0.000 0.521 198 R N -0.443 120.077 120.500 0.032 0.000 2.241 198 R HA -0.077 4.163 4.340 -0.166 0.000 0.224 198 R C 0.760 177.067 176.300 0.010 0.000 1.101 198 R CA 1.624 57.729 56.100 0.009 0.000 0.995 198 R CB -0.133 30.215 30.300 0.080 0.000 0.870 198 R HN 0.465 nan 8.270 nan 0.000 0.463 199 D N 0.368 120.794 120.400 0.044 0.000 2.319 199 D HA 0.125 4.666 4.640 -0.166 0.000 0.230 199 D C 0.797 177.054 176.300 -0.071 0.000 1.094 199 D CA 0.421 54.426 54.000 0.008 0.000 0.856 199 D CB 0.552 41.383 40.800 0.053 0.000 0.915 199 D HN 0.332 nan 8.370 nan 0.000 0.517 200 A N 0.030 122.807 122.820 -0.072 0.000 3.153 200 A HA -0.314 3.907 4.320 -0.166 0.000 0.265 200 A C 0.840 178.380 177.584 -0.074 0.000 1.212 200 A CA 0.999 52.974 52.037 -0.104 0.000 1.018 200 A CB -2.374 16.515 19.000 -0.185 0.000 1.130 200 A HN 0.524 nan 8.150 nan 0.000 0.873 201 R N 0.413 120.892 120.500 -0.035 0.000 2.267 201 R HA 0.583 4.823 4.340 -0.166 0.000 0.319 201 R C -0.311 175.995 176.300 0.010 0.000 1.067 201 R CA -0.352 55.751 56.100 0.005 0.000 0.936 201 R CB 0.116 30.432 30.300 0.027 0.000 1.006 201 R HN 0.512 nan 8.270 nan 0.000 0.452 202 I N 3.728 124.310 120.570 0.021 0.000 2.437 202 I HA 0.232 4.303 4.170 -0.166 0.000 0.298 202 I C -0.194 175.938 176.117 0.026 0.000 0.984 202 I CA -0.488 60.818 61.300 0.010 0.000 1.214 202 I CB 1.745 39.744 38.000 -0.001 0.000 1.365 202 I HN 0.516 nan 8.210 nan 0.000 0.469 203 D N 7.102 127.510 120.400 0.013 0.000 2.629 203 D HA 0.337 4.878 4.640 -0.166 0.000 0.250 203 D C -0.913 175.395 176.300 0.012 0.000 1.126 203 D CA -0.376 53.638 54.000 0.023 0.000 0.852 203 D CB 2.740 43.556 40.800 0.027 0.000 1.335 203 D HN 0.395 nan 8.370 nan 0.000 0.518 204 M N 3.839 123.446 119.600 0.013 0.000 2.129 204 M HA 0.433 4.814 4.480 -0.166 0.000 0.348 204 M C -1.399 174.933 176.300 0.052 0.000 1.116 204 M CA -0.416 54.885 55.300 0.000 0.000 1.022 204 M CB 0.835 33.391 32.600 -0.074 0.000 1.599 204 M HN 0.295 nan 8.290 nan 0.000 0.449 205 I N 3.742 124.373 120.570 0.101 0.000 2.404 205 I HA 0.275 4.345 4.170 -0.166 0.000 0.293 205 I C -0.619 175.621 176.117 0.205 0.000 0.992 205 I CA -0.780 60.596 61.300 0.127 0.000 1.149 205 I CB 1.781 39.830 38.000 0.081 0.000 1.315 205 I HN 0.566 nan 8.210 nan 0.000 0.446 206 D N 6.394 126.904 120.400 0.183 0.000 2.313 206 D HA 0.248 4.789 4.640 -0.166 0.000 0.239 206 D C 0.601 176.915 176.300 0.022 0.000 1.142 206 D CA -0.088 53.962 54.000 0.083 0.000 0.847 206 D CB 1.330 42.211 40.800 0.135 0.000 1.082 206 D HN 0.432 nan 8.370 nan 0.000 0.480 207 L N 2.859 124.051 121.223 -0.053 0.000 2.554 207 L HA 0.063 4.303 4.340 -0.166 0.000 0.226 207 L C 1.135 178.159 176.870 0.256 0.000 1.137 207 L CA -0.037 54.853 54.840 0.083 0.000 0.863 207 L CB 0.065 42.171 42.059 0.079 0.000 0.985 207 L HN 0.472 nan 8.230 nan 0.000 0.451 208 W N 0.592 121.842 121.300 -0.084 0.000 2.942 208 W HA 0.294 4.854 4.660 -0.166 0.000 0.263 208 W C 1.473 177.976 176.519 -0.026 0.000 1.296 208 W CA -0.929 56.379 57.345 -0.062 0.000 1.504 208 W CB -0.564 28.840 29.460 -0.093 0.000 1.096 208 W HN -0.065 nan 8.180 nan 0.000 0.639 209 A N 1.292 124.235 122.820 0.206 0.000 2.492 209 A HA 0.037 4.258 4.320 -0.166 0.000 0.236 209 A C 1.722 179.363 177.584 0.095 0.000 1.078 209 A CA 0.124 52.240 52.037 0.131 0.000 0.773 209 A CB 0.488 19.551 19.000 0.105 0.000 1.023 209 A HN 0.029 nan 8.150 nan 0.000 0.504 210 K N 0.325 120.766 120.400 0.069 0.000 2.077 210 K HA -0.141 4.080 4.320 -0.166 0.000 0.213 210 K C 0.235 176.865 176.600 0.050 0.000 1.051 210 K CA 1.593 57.908 56.287 0.048 0.000 0.929 210 K CB -0.101 32.423 32.500 0.039 0.000 0.715 210 K HN 0.762 nan 8.250 nan 0.000 0.451 211 E N 0.721 120.955 120.200 0.056 0.000 2.218 211 E HA 0.210 4.460 4.350 -0.166 0.000 0.263 211 E C -2.593 174.046 176.600 0.066 0.000 0.879 211 E CA -2.277 54.156 56.400 0.055 0.000 0.762 211 E CB 2.330 32.058 29.700 0.047 0.000 1.166 211 E HN -0.029 nan 8.360 nan 0.000 0.415 212 P HA -0.099 nan 4.420 nan 0.000 0.256 212 P C -0.426 176.915 177.300 0.069 0.000 1.173 212 P CA 0.514 63.660 63.100 0.077 0.000 0.768 212 P CB 0.169 31.915 31.700 0.075 0.000 0.758 213 T N 0.356 114.955 114.554 0.074 0.000 2.883 213 T HA 0.437 4.688 4.350 -0.166 0.000 0.296 213 T C -0.291 174.454 174.700 0.074 0.000 1.117 213 T CA -1.237 60.903 62.100 0.067 0.000 1.006 213 T CB 1.494 70.397 68.868 0.060 0.000 1.191 213 T HN 0.114 nan 8.240 nan 0.000 0.508 214 K N 1.224 121.661 120.400 0.061 0.000 2.379 214 K HA 0.354 4.574 4.320 -0.166 0.000 0.284 214 K C 1.181 177.813 176.600 0.054 0.000 1.044 214 K CA -0.244 56.077 56.287 0.057 0.000 0.974 214 K CB 1.019 33.545 32.500 0.044 0.000 0.962 214 K HN 0.546 nan 8.250 nan 0.000 0.474 215 V N -0.658 119.289 119.914 0.056 0.000 3.523 215 V HA 0.404 4.425 4.120 -0.166 0.000 0.255 215 V C 0.365 176.468 176.094 0.015 0.000 1.226 215 V CA 0.304 62.630 62.300 0.042 0.000 1.092 215 V CB 0.169 32.030 31.823 0.063 0.000 0.817 215 V HN 0.667 nan 8.190 nan 0.000 0.458 216 A N 0.730 123.561 122.820 0.019 0.000 2.610 216 A HA 0.822 5.042 4.320 -0.166 0.000 0.291 216 A C -1.058 176.566 177.584 0.065 0.000 1.086 216 A CA -0.074 51.989 52.037 0.043 0.000 0.677 216 A CB 1.636 20.682 19.000 0.078 0.000 1.278 216 A HN 0.738 nan 8.150 nan 0.000 0.414 217 E N 0.129 120.396 120.200 0.112 0.000 2.390 217 E HA 0.808 5.059 4.350 -0.166 0.000 0.280 217 E C -1.573 175.154 176.600 0.210 0.000 0.992 217 E CA -0.678 55.794 56.400 0.121 0.000 0.790 217 E CB 1.826 31.574 29.700 0.079 0.000 1.248 217 E HN 1.102 nan 8.360 nan 0.000 0.447 218 I N 0.301 120.978 120.570 0.179 0.000 2.897 218 I HA 0.362 4.433 4.170 -0.166 0.000 0.299 218 I C -2.083 174.132 176.117 0.164 0.000 1.527 218 I CA -0.735 60.699 61.300 0.223 0.000 0.979 218 I CB 2.218 40.350 38.000 0.221 0.000 1.360 218 I HN 0.667 nan 8.210 nan 0.000 0.495 219 K N 5.728 126.265 120.400 0.228 0.000 2.394 219 K HA 0.462 4.683 4.320 -0.166 0.000 0.260 219 K C -0.105 176.640 176.600 0.242 0.000 0.967 219 K CA -0.551 55.830 56.287 0.156 0.000 0.855 219 K CB 1.109 33.700 32.500 0.153 0.000 1.101 219 K HN 0.567 nan 8.250 nan 0.000 0.433 220 I N 0.462 121.063 120.570 0.052 0.000 3.891 220 I HA 0.449 4.519 4.170 -0.166 0.000 0.331 220 I C 0.298 176.366 176.117 -0.083 0.000 1.406 220 I CA -0.252 61.107 61.300 0.099 0.000 1.139 220 I CB 0.876 38.908 38.000 0.054 0.000 1.056 220 I HN 0.628 nan 8.210 nan 0.000 0.399 221 G N 0.038 108.484 108.800 -0.590 0.000 2.323 221 G HA2 0.307 4.168 3.960 -0.166 0.000 0.291 221 G HA3 0.307 4.168 3.960 -0.166 0.000 0.291 221 G C -0.528 173.903 174.900 -0.781 0.000 1.278 221 G CA -0.434 44.288 45.100 -0.630 0.000 0.860 221 G HN -0.051 nan 8.290 nan 0.000 0.504 222 I N 0.238 120.611 120.570 -0.330 0.000 3.265 222 I HA 0.349 4.420 4.170 -0.166 0.000 0.282 222 I C 0.725 176.805 176.117 -0.062 0.000 1.207 222 I CA 0.735 61.916 61.300 -0.197 0.000 1.449 222 I CB 0.498 38.546 38.000 0.081 0.000 1.121 222 I HN 0.597 nan 8.210 nan 0.000 0.442 223 E N 0.187 120.406 120.200 0.032 0.000 2.321 223 E HA 0.726 4.976 4.350 -0.166 0.000 0.278 223 E C -1.383 175.229 176.600 0.020 0.000 0.902 223 E CA -0.653 55.781 56.400 0.057 0.000 0.758 223 E CB 1.944 31.757 29.700 0.189 0.000 1.213 223 E HN 0.065 nan 8.360 nan 0.000 0.426 224 A N 3.091 125.838 122.820 -0.122 0.000 2.568 224 A HA 0.731 4.952 4.320 -0.166 0.000 0.291 224 A C -0.517 176.837 177.584 -0.383 0.000 1.159 224 A CA -0.571 51.350 52.037 -0.194 0.000 0.679 224 A CB 1.577 20.516 19.000 -0.102 0.000 1.285 224 A HN 0.572 nan 8.150 nan 0.000 0.428 225 R N -0.870 119.418 120.500 -0.353 0.000 2.851 225 R HA 0.274 4.515 4.340 -0.166 0.000 0.177 225 R C 0.389 176.571 176.300 -0.197 0.000 0.888 225 R CA 0.730 56.592 56.100 -0.396 0.000 1.326 225 R CB 0.195 30.120 30.300 -0.625 0.000 1.668 225 R HN 0.629 nan 8.270 nan 0.000 0.575 226 S N 0.407 116.017 115.700 -0.150 0.000 2.607 226 S HA 0.729 5.100 4.470 -0.166 0.000 0.303 226 S C -1.096 173.423 174.600 -0.135 0.000 1.086 226 S CA -0.497 57.626 58.200 -0.128 0.000 0.995 226 S CB 1.683 64.808 63.200 -0.125 0.000 1.084 226 S HN -0.021 nan 8.310 nan 0.000 0.507 227 V N 2.003 121.824 119.914 -0.155 0.000 3.178 227 V HA 0.904 4.925 4.120 -0.166 0.000 0.302 227 V C -1.701 174.277 176.094 -0.193 0.000 1.262 227 V CA -0.359 61.838 62.300 -0.172 0.000 1.030 227 V CB 2.306 34.046 31.823 -0.138 0.000 1.074 227 V HN 1.028 nan 8.190 nan 0.000 0.438 228 E N 2.142 122.211 120.200 -0.219 0.000 2.416 228 E HA 0.694 4.945 4.350 -0.166 0.000 0.280 228 E C -1.851 174.680 176.600 -0.116 0.000 1.055 228 E CA -0.167 56.129 56.400 -0.174 0.000 0.825 228 E CB 2.199 31.778 29.700 -0.202 0.000 1.312 228 E HN 0.865 nan 8.360 nan 0.000 0.452 229 S N 0.477 116.201 115.700 0.040 0.000 2.568 229 S HA 0.624 4.995 4.470 -0.166 0.000 0.293 229 S C -1.056 173.715 174.600 0.284 0.000 1.089 229 S CA -0.215 58.062 58.200 0.128 0.000 0.945 229 S CB 0.776 64.000 63.200 0.039 0.000 1.077 229 S HN 0.706 nan 8.310 nan 0.000 0.485 230 S N 3.060 118.894 115.700 0.224 0.000 2.515 230 S HA 0.259 4.630 4.470 -0.166 0.000 0.285 230 S C 0.190 174.827 174.600 0.063 0.000 1.265 230 S CA -0.242 57.946 58.200 -0.020 0.000 1.079 230 S CB 0.291 63.304 63.200 -0.312 0.000 0.877 230 S HN 0.742 nan 8.310 nan 0.000 0.493 231 K N 1.204 121.637 120.400 0.055 0.000 2.438 231 K HA 0.216 4.437 4.320 -0.166 0.000 0.205 231 K C -0.475 176.180 176.600 0.092 0.000 1.033 231 K CA -0.307 56.002 56.287 0.038 0.000 1.089 231 K CB 0.289 32.747 32.500 -0.071 0.000 0.857 231 K HN 0.650 nan 8.250 nan 0.000 0.522 232 F N 2.806 122.770 119.950 0.024 0.000 2.429 232 F HA 0.149 4.576 4.527 -0.167 0.000 0.348 232 F C 0.563 176.476 175.800 0.188 0.000 1.109 232 F CA -0.744 57.283 58.000 0.044 0.000 1.232 232 F CB 0.619 39.567 39.000 -0.086 0.000 1.157 232 F HN -0.250 nan 8.300 nan 0.000 0.564 233 K N 3.545 123.510 120.400 -0.725 0.000 2.491 233 K HA 0.286 4.506 4.320 -0.166 0.000 0.279 233 K C 0.866 177.420 176.600 -0.076 0.000 1.026 233 K CA 1.222 57.275 56.287 -0.390 0.000 1.070 233 K CB -0.224 31.981 32.500 -0.492 0.000 0.887 233 K HN 1.010 nan 8.250 nan 0.000 0.481 234 G N 3.656 112.462 108.800 0.011 0.000 2.157 234 G HA2 -0.261 3.600 3.960 -0.166 0.000 0.239 234 G HA3 -0.261 3.600 3.960 -0.166 0.000 0.239 234 G C -0.120 174.696 174.900 -0.139 0.000 0.982 234 G CA 0.198 45.273 45.100 -0.041 0.000 0.650 234 G HN 0.688 nan 8.290 nan 0.000 0.527 235 Y N 1.066 121.408 120.300 0.070 0.000 2.715 235 Y HA 0.346 4.797 4.550 -0.165 0.000 0.255 235 Y C 0.910 176.802 175.900 -0.013 0.000 1.139 235 Y CA -0.782 57.363 58.100 0.075 0.000 1.151 235 Y CB 0.502 39.114 38.460 0.254 0.000 1.201 235 Y HN 0.316 nan 8.280 nan 0.000 0.556 236 E N 1.563 121.808 120.200 0.074 0.000 2.493 236 E HA -0.053 4.198 4.350 -0.166 0.000 0.255 236 E C -0.378 176.213 176.600 -0.015 0.000 0.999 236 E CA 0.594 57.011 56.400 0.028 0.000 0.934 236 E CB 0.193 29.900 29.700 0.011 0.000 0.940 236 E HN 0.351 nan 8.360 nan 0.000 0.473 237 D N 2.006 122.396 120.400 -0.017 0.000 2.911 237 D HA -0.220 4.321 4.640 -0.166 0.000 0.227 237 D C 0.818 177.032 176.300 -0.143 0.000 1.164 237 D CA 0.576 54.545 54.000 -0.052 0.000 0.782 237 D CB -0.515 40.278 40.800 -0.012 0.000 1.094 237 D HN 0.399 nan 8.370 nan 0.000 0.425 238 R N -0.941 119.445 120.500 -0.189 0.000 2.052 238 R HA 0.075 4.316 4.340 -0.166 0.000 0.226 238 R C 0.487 176.347 176.300 -0.733 0.000 1.145 238 R CA 1.361 57.182 56.100 -0.465 0.000 0.952 238 R CB 0.004 30.052 30.300 -0.420 0.000 0.847 238 R HN 0.338 nan 8.270 nan 0.000 0.431 239 Y N -1.390 118.854 120.300 -0.094 0.000 2.576 239 Y HA 0.383 4.833 4.550 -0.166 0.000 0.346 239 Y C -0.201 175.689 175.900 -0.018 0.000 1.018 239 Y CA -0.819 57.238 58.100 -0.072 0.000 1.050 239 Y CB 2.099 40.491 38.460 -0.114 0.000 1.280 239 Y HN -0.250 nan 8.280 nan 0.000 0.474 240 T N 3.237 117.853 114.554 0.103 0.000 2.886 240 T HA 0.629 4.880 4.350 -0.166 0.000 0.292 240 T C -1.330 173.270 174.700 -0.167 0.000 1.012 240 T CA -0.526 61.548 62.100 -0.044 0.000 0.982 240 T CB 1.398 70.222 68.868 -0.073 0.000 1.018 240 T HN 0.561 nan 8.240 nan 0.000 0.451 241 I N 1.921 122.250 120.570 -0.402 0.000 2.689 241 I HA 0.831 4.901 4.170 -0.166 0.000 0.299 241 I C -1.264 174.659 176.117 -0.322 0.000 1.059 241 I CA -0.859 60.159 61.300 -0.469 0.000 1.055 241 I CB 1.447 38.829 38.000 -1.029 0.000 1.243 241 I HN 0.785 nan 8.210 nan 0.000 0.425 242 A N 4.305 127.014 122.820 -0.185 0.000 2.486 242 A HA 0.817 5.037 4.320 -0.166 0.000 0.300 242 A C -0.786 176.772 177.584 -0.043 0.000 1.048 242 A CA -0.429 51.534 52.037 -0.123 0.000 0.696 242 A CB 1.590 20.542 19.000 -0.081 0.000 1.278 242 A HN 0.834 nan 8.150 nan 0.000 0.405 243 G N 0.108 108.883 108.800 -0.042 0.000 2.415 243 G HA2 0.729 4.590 3.960 -0.166 0.000 0.327 243 G HA3 0.729 4.590 3.960 -0.166 0.000 0.327 243 G C -0.250 174.685 174.900 0.059 0.000 1.182 243 G CA 0.210 45.334 45.100 0.040 0.000 0.924 243 G HN 1.524 nan 8.290 nan 0.000 0.470 244 A N 1.446 124.329 122.820 0.104 0.000 2.337 244 A HA 0.688 4.908 4.320 -0.166 0.000 0.331 244 A C 0.051 177.810 177.584 0.292 0.000 1.137 244 A CA -0.648 51.464 52.037 0.124 0.000 0.807 244 A CB 1.119 20.143 19.000 0.040 0.000 1.250 244 A HN 0.656 nan 8.150 nan 0.000 0.468 245 Y N -0.185 120.151 120.300 0.060 0.000 2.231 245 Y HA 0.113 4.564 4.550 -0.166 0.000 0.294 245 Y C 0.651 176.707 175.900 0.260 0.000 1.120 245 Y CA 0.444 58.628 58.100 0.140 0.000 1.141 245 Y CB 0.250 38.799 38.460 0.149 0.000 1.022 245 Y HN 0.668 nan 8.280 nan 0.000 0.523 246 W N 1.380 122.794 121.300 0.191 0.000 3.042 246 W HA 0.305 4.866 4.660 -0.166 0.000 0.337 246 W C -3.104 173.455 176.519 0.065 0.000 1.086 246 W CA -2.183 55.234 57.345 0.120 0.000 1.236 246 W CB 2.088 31.626 29.460 0.130 0.000 1.381 246 W HN -0.150 nan 8.180 nan 0.000 0.472 247 P HA 0.149 nan 4.420 nan 0.000 0.273 247 P C -2.532 174.458 177.300 -0.517 0.000 1.250 247 P CA -0.816 61.616 63.100 -1.114 0.000 0.793 247 P CB 0.327 31.612 31.700 -0.692 0.000 1.011 248 P HA 0.056 nan 4.420 nan 0.000 0.263 248 P C -0.761 176.448 177.300 -0.153 0.000 1.601 248 P CA 0.607 63.591 63.100 -0.193 0.000 1.161 248 P CB -0.484 31.127 31.700 -0.148 0.000 1.730 249 Q N 2.427 122.173 119.800 -0.089 0.000 2.687 249 Q HA 0.589 4.830 4.340 -0.166 0.000 0.295 249 Q C -1.558 174.457 176.000 0.025 0.000 0.920 249 Q CA -0.995 54.747 55.803 -0.101 0.000 0.766 249 Q CB 1.140 29.772 28.738 -0.177 0.000 1.467 249 Q HN 0.170 nan 8.270 nan 0.000 0.415 250 F N -1.059 118.852 119.950 -0.065 0.000 2.611 250 F HA 0.992 5.421 4.527 -0.165 0.000 0.324 250 F C -1.403 174.351 175.800 -0.077 0.000 1.061 250 F CA -0.817 57.137 58.000 -0.077 0.000 0.954 250 F CB 1.864 40.806 39.000 -0.098 0.000 1.301 250 F HN 0.836 nan 8.300 nan 0.000 0.482 251 A N 2.228 125.158 122.820 0.184 0.000 2.449 251 A HA 0.813 5.033 4.320 -0.166 0.000 0.302 251 A C -1.436 176.188 177.584 0.066 0.000 1.048 251 A CA -0.771 51.303 52.037 0.062 0.000 0.708 251 A CB 1.173 20.177 19.000 0.007 0.000 1.274 251 A HN 0.801 nan 8.150 nan 0.000 0.410 252 I N 1.895 122.489 120.570 0.040 0.000 2.441 252 I HA 0.531 4.601 4.170 -0.166 0.000 0.295 252 I C -0.266 175.845 176.117 -0.010 0.000 0.994 252 I CA -0.219 61.090 61.300 0.015 0.000 1.144 252 I CB 1.895 39.917 38.000 0.037 0.000 1.314 252 I HN 0.699 nan 8.210 nan 0.000 0.445 253 M N 3.552 123.153 119.600 0.002 0.000 2.691 253 M HA 0.362 4.743 4.480 -0.166 0.000 0.293 253 M C -0.583 175.739 176.300 0.037 0.000 1.259 253 M CA -0.811 54.465 55.300 -0.040 0.000 0.827 253 M CB 1.604 34.136 32.600 -0.113 0.000 1.753 253 M HN 0.388 nan 8.290 nan 0.000 0.465 254 D N 0.761 121.132 120.400 -0.049 0.000 2.417 254 D HA 0.068 4.609 4.640 -0.166 0.000 0.250 254 D C 0.716 176.961 176.300 -0.093 0.000 1.166 254 D CA 0.424 54.392 54.000 -0.053 0.000 0.881 254 D CB 1.388 42.138 40.800 -0.083 0.000 1.164 254 D HN 0.834 nan 8.370 nan 0.000 0.467 255 G N 3.186 111.900 108.800 -0.143 0.000 2.776 255 G HA2 -0.158 3.703 3.960 -0.166 0.000 0.209 255 G HA3 -0.158 3.703 3.960 -0.166 0.000 0.209 255 G C 1.192 175.964 174.900 -0.212 0.000 1.145 255 G CA 0.191 45.197 45.100 -0.157 0.000 0.791 255 G HN 0.475 nan 8.290 nan 0.000 0.530 256 E N -0.522 119.565 120.200 -0.189 0.000 2.391 256 E HA 0.032 4.282 4.350 -0.166 0.000 0.206 256 E C 2.359 178.864 176.600 -0.159 0.000 0.851 256 E CA 1.164 57.435 56.400 -0.215 0.000 1.059 256 E CB 0.428 30.052 29.700 -0.127 0.000 1.065 256 E HN 0.286 nan 8.360 nan 0.000 0.512 257 T N -2.435 112.089 114.554 -0.050 0.000 2.975 257 T HA 0.259 4.510 4.350 -0.166 0.000 0.261 257 T C 0.934 175.760 174.700 0.211 0.000 0.984 257 T CA 0.118 62.279 62.100 0.102 0.000 0.911 257 T CB 0.288 69.291 68.868 0.226 0.000 1.127 257 T HN 0.146 nan 8.240 nan 0.000 0.514 258 L N 0.465 121.700 121.223 0.019 0.000 4.613 258 L HA -0.139 4.102 4.340 -0.166 0.000 0.409 258 L C 0.250 176.889 176.870 -0.385 0.000 1.100 258 L CA 0.432 55.240 54.840 -0.053 0.000 1.029 258 L CB -1.651 40.459 42.059 0.086 0.000 2.137 258 L HN 0.594 nan 8.230 nan 0.000 0.713 259 E N 3.751 123.620 120.200 -0.552 0.000 2.366 259 E HA 0.141 4.391 4.350 -0.166 0.000 0.266 259 E C -1.927 174.253 176.600 -0.699 0.000 1.015 259 E CA -1.442 54.212 56.400 -1.244 0.000 0.906 259 E CB 0.807 29.950 29.700 -0.927 0.000 0.979 259 E HN 0.076 nan 8.360 nan 0.000 0.443 260 P HA -0.024 nan 4.420 nan 0.000 0.271 260 P C -0.600 176.555 177.300 -0.241 0.000 1.220 260 P CA -0.015 62.886 63.100 -0.332 0.000 0.768 260 P CB 1.188 32.736 31.700 -0.254 0.000 0.848 261 K N 1.557 121.873 120.400 -0.139 0.000 2.312 261 K HA 0.186 4.407 4.320 -0.166 0.000 0.206 261 K C 0.790 177.347 176.600 -0.072 0.000 1.121 261 K CA 0.856 57.092 56.287 -0.086 0.000 0.923 261 K CB 0.206 32.689 32.500 -0.027 0.000 1.162 261 K HN 0.474 nan 8.250 nan 0.000 0.478 262 Q N 0.325 120.086 119.800 -0.064 0.000 2.397 262 Q HA 0.527 4.768 4.340 -0.166 0.000 0.275 262 Q C -0.815 175.128 176.000 -0.095 0.000 1.090 262 Q CA -0.413 55.347 55.803 -0.071 0.000 0.809 262 Q CB 2.823 31.530 28.738 -0.051 0.000 1.362 262 Q HN 0.116 nan 8.270 nan 0.000 0.431 263 I N 1.230 121.714 120.570 -0.143 0.000 2.499 263 I HA 0.503 4.574 4.170 -0.166 0.000 0.288 263 I C -0.639 175.282 176.117 -0.327 0.000 1.048 263 I CA -1.004 60.172 61.300 -0.207 0.000 1.062 263 I CB 2.159 40.075 38.000 -0.140 0.000 1.238 263 I HN 0.117 nan 8.210 nan 0.000 0.426 264 V N 4.102 123.647 119.914 -0.616 0.000 2.588 264 V HA 0.369 4.390 4.120 -0.166 0.000 0.304 264 V C 0.023 175.745 176.094 -0.620 0.000 1.042 264 V CA -0.611 61.267 62.300 -0.702 0.000 0.877 264 V CB 2.029 33.178 31.823 -1.124 0.000 0.996 264 V HN 0.794 nan 8.190 nan 0.000 0.425 265 S N 2.206 117.705 115.700 -0.335 0.000 2.562 265 S HA 0.308 4.679 4.470 -0.166 0.000 0.275 265 S C 1.069 175.584 174.600 -0.141 0.000 1.281 265 S CA 0.223 58.296 58.200 -0.212 0.000 1.045 265 S CB 1.189 64.313 63.200 -0.127 0.000 0.962 265 S HN 1.031 nan 8.310 nan 0.000 0.503 266 T N 1.939 116.441 114.554 -0.085 0.000 3.069 266 T HA 0.313 4.564 4.350 -0.166 0.000 0.252 266 T C 0.499 175.188 174.700 -0.019 0.000 1.053 266 T CA -0.330 61.762 62.100 -0.014 0.000 0.964 266 T CB -0.148 68.740 68.868 0.034 0.000 1.005 266 T HN 0.564 nan 8.240 nan 0.000 0.532 267 R N 1.120 121.613 120.500 -0.012 0.000 2.522 267 R HA 0.536 4.777 4.340 -0.166 0.000 0.284 267 R C 0.807 177.161 176.300 0.089 0.000 1.032 267 R CA 0.794 56.908 56.100 0.024 0.000 1.049 267 R CB 0.397 30.767 30.300 0.117 0.000 0.956 267 R HN 0.563 nan 8.270 nan 0.000 0.422 268 G N 1.556 110.373 108.800 0.028 0.000 2.348 268 G HA2 0.201 4.061 3.960 -0.166 0.000 0.296 268 G HA3 0.201 4.061 3.960 -0.166 0.000 0.296 268 G C -1.453 173.487 174.900 0.067 0.000 1.258 268 G CA -0.946 44.230 45.100 0.128 0.000 0.868 268 G HN 0.231 nan 8.290 nan 0.000 0.488 269 M N 2.077 121.734 119.600 0.095 0.000 2.216 269 M HA 0.372 4.753 4.480 -0.166 0.000 0.356 269 M C 1.009 177.312 176.300 0.005 0.000 1.205 269 M CA -0.605 54.736 55.300 0.069 0.000 1.122 269 M CB 0.357 33.001 32.600 0.074 0.000 1.571 269 M HN 0.792 nan 8.290 nan 0.000 0.464 270 T N -1.089 113.462 114.554 -0.005 0.000 2.868 270 T HA 0.283 4.534 4.350 -0.166 0.000 0.292 270 T C 1.099 175.778 174.700 -0.035 0.000 1.028 270 T CA -0.788 61.286 62.100 -0.043 0.000 1.059 270 T CB 1.351 70.197 68.868 -0.037 0.000 0.991 270 T HN 0.490 nan 8.240 nan 0.000 0.531 271 V N 1.297 121.178 119.914 -0.056 0.000 2.591 271 V HA -0.044 3.977 4.120 -0.166 0.000 0.249 271 V C 2.017 178.095 176.094 -0.027 0.000 1.053 271 V CA 2.305 64.581 62.300 -0.040 0.000 1.068 271 V CB -0.791 31.003 31.823 -0.049 0.000 0.689 271 V HN 1.049 nan 8.190 nan 0.000 0.462 272 D N -0.070 120.312 120.400 -0.030 0.000 2.178 272 D HA -0.147 4.394 4.640 -0.166 0.000 0.217 272 D C 2.074 178.373 176.300 -0.001 0.000 0.992 272 D CA 2.280 56.273 54.000 -0.012 0.000 0.895 272 D CB -1.395 39.401 40.800 -0.007 0.000 1.031 272 D HN 0.491 nan 8.370 nan 0.000 0.453 273 T N -3.309 111.247 114.554 0.003 0.000 2.995 273 T HA -0.076 4.175 4.350 -0.166 0.000 0.269 273 T C 0.964 175.672 174.700 0.013 0.000 1.091 273 T CA 0.901 63.007 62.100 0.011 0.000 1.128 273 T CB -0.626 68.253 68.868 0.018 0.000 0.891 273 T HN 0.365 nan 8.240 nan 0.000 0.492 274 Q N 1.597 121.404 119.800 0.011 0.000 2.478 274 Q HA -0.151 4.090 4.340 -0.166 0.000 0.286 274 Q C -0.279 175.743 176.000 0.037 0.000 1.299 274 Q CA 0.719 56.533 55.803 0.018 0.000 0.826 274 Q CB -2.030 26.716 28.738 0.014 0.000 1.199 274 Q HN 0.921 nan 8.270 nan 0.000 0.451 275 T N -3.613 110.967 114.554 0.044 0.000 2.938 275 T HA 0.532 4.783 4.350 -0.166 0.000 0.285 275 T C -0.597 174.170 174.700 0.110 0.000 1.028 275 T CA -0.867 61.276 62.100 0.072 0.000 1.005 275 T CB 1.219 70.118 68.868 0.052 0.000 1.157 275 T HN 0.240 nan 8.240 nan 0.000 0.550 276 Y N 1.671 121.981 120.300 0.016 0.000 2.359 276 Y HA 0.341 4.792 4.550 -0.166 0.000 0.334 276 Y C 0.146 176.068 175.900 0.038 0.000 1.058 276 Y CA -0.523 57.595 58.100 0.029 0.000 1.244 276 Y CB 0.213 38.681 38.460 0.013 0.000 1.187 276 Y HN 0.767 nan 8.280 nan 0.000 0.510 277 H N 8.927 127.583 119.070 -0.690 0.000 2.551 277 H HA 0.283 4.740 4.556 -0.165 0.000 0.321 277 H C -2.126 172.712 175.328 -0.816 0.000 1.028 277 H CA -2.481 53.240 56.048 -0.545 0.000 1.215 277 H CB 2.163 31.746 29.762 -0.298 0.000 1.414 277 H HN 0.523 nan 8.280 nan 0.000 0.480 278 P HA 0.007 nan 4.420 nan 0.000 0.242 278 P C 0.027 177.420 177.300 0.155 0.000 1.197 278 P CA 0.636 63.656 63.100 -0.134 0.000 0.765 278 P CB 0.602 32.331 31.700 0.049 0.000 0.936 279 E N 0.514 120.923 120.200 0.348 0.000 3.286 279 E HA 0.235 4.486 4.350 -0.166 0.000 0.309 279 E C -2.795 173.854 176.600 0.081 0.000 1.174 279 E CA -1.626 54.961 56.400 0.311 0.000 0.984 279 E CB 1.040 30.998 29.700 0.431 0.000 1.401 279 E HN 0.046 nan 8.360 nan 0.000 0.388 280 P HA 0.256 nan 4.420 nan 0.000 0.283 280 P C -0.753 176.464 177.300 -0.138 0.000 1.412 280 P CA -0.386 62.574 63.100 -0.234 0.000 0.912 280 P CB 0.225 31.793 31.700 -0.220 0.000 1.132 281 R N 1.629 122.020 120.500 -0.182 0.000 2.590 281 R HA 0.265 4.506 4.340 -0.166 0.000 0.274 281 R C -0.002 176.239 176.300 -0.098 0.000 1.061 281 R CA -0.467 55.505 56.100 -0.214 0.000 1.081 281 R CB 0.313 30.224 30.300 -0.649 0.000 0.984 281 R HN 0.214 nan 8.270 nan 0.000 0.448 282 V N 3.386 123.330 119.914 0.050 0.000 2.432 282 V HA 0.246 4.266 4.120 -0.166 0.000 0.271 282 V C 0.748 176.949 176.094 0.177 0.000 1.046 282 V CA 0.101 62.458 62.300 0.096 0.000 0.945 282 V CB 0.793 32.688 31.823 0.119 0.000 0.992 282 V HN 1.003 nan 8.190 nan 0.000 0.471 283 A N 5.177 128.055 122.820 0.097 0.000 3.763 283 A HA 0.866 5.087 4.320 -0.166 0.000 0.173 283 A C 0.986 178.563 177.584 -0.012 0.000 1.783 283 A CA 0.310 52.404 52.037 0.095 0.000 1.617 283 A CB -0.454 18.594 19.000 0.081 0.000 1.579 283 A HN 1.048 nan 8.150 nan 0.000 0.614 284 A N -0.851 121.940 122.820 -0.048 0.000 2.406 284 A HA 0.555 4.775 4.320 -0.166 0.000 0.243 284 A C -0.296 177.207 177.584 -0.136 0.000 1.082 284 A CA 0.256 52.249 52.037 -0.073 0.000 0.786 284 A CB -0.320 18.684 19.000 0.008 0.000 1.029 284 A HN 0.544 nan 8.150 nan 0.000 0.495 285 I N 1.141 121.589 120.570 -0.203 0.000 2.569 285 I HA 0.463 4.534 4.170 -0.166 0.000 0.290 285 I C -0.889 175.037 176.117 -0.318 0.000 1.088 285 I CA -0.176 60.949 61.300 -0.292 0.000 1.047 285 I CB 1.914 39.735 38.000 -0.298 0.000 1.237 285 I HN 0.639 nan 8.210 nan 0.000 0.421 286 I N 4.527 124.844 120.570 -0.422 0.000 2.619 286 I HA 0.649 4.720 4.170 -0.166 0.000 0.292 286 I C -0.406 175.607 176.117 -0.174 0.000 1.100 286 I CA -0.470 60.586 61.300 -0.406 0.000 1.043 286 I CB 1.884 39.357 38.000 -0.879 0.000 1.239 286 I HN 0.693 nan 8.210 nan 0.000 0.420 287 A N 5.081 127.918 122.820 0.028 0.000 2.366 287 A HA 0.490 4.711 4.320 -0.166 0.000 0.272 287 A C -0.019 177.598 177.584 0.055 0.000 1.135 287 A CA -0.139 51.963 52.037 0.109 0.000 0.804 287 A CB 0.788 19.868 19.000 0.134 0.000 1.064 287 A HN 0.698 nan 8.150 nan 0.000 0.499 288 S N 0.710 116.414 115.700 0.007 0.000 2.565 288 S HA 0.210 4.581 4.470 -0.166 0.000 0.276 288 S C 0.684 175.213 174.600 -0.119 0.000 1.326 288 S CA -0.397 57.834 58.200 0.052 0.000 1.045 288 S CB 0.078 63.269 63.200 -0.016 0.000 0.918 288 S HN 0.714 nan 8.310 nan 0.000 0.505 289 H N 2.440 121.536 119.070 0.044 0.000 2.654 289 H HA 0.222 4.678 4.556 -0.166 0.000 0.264 289 H C 1.108 176.494 175.328 0.096 0.000 0.954 289 H CA 0.092 56.161 56.048 0.036 0.000 1.199 289 H CB 0.501 30.171 29.762 -0.154 0.000 1.446 289 H HN 0.655 nan 8.280 nan 0.000 0.516 290 E N 0.397 120.613 120.200 0.026 0.000 2.250 290 E HA 0.036 4.287 4.350 -0.166 0.000 0.192 290 E C 0.261 176.528 176.600 -0.555 0.000 0.986 290 E CA 0.683 56.949 56.400 -0.223 0.000 0.849 290 E CB 0.609 30.082 29.700 -0.378 0.000 0.797 290 E HN 0.493 nan 8.360 nan 0.000 0.482 291 H N -1.270 117.638 119.070 -0.269 0.000 2.990 291 H HA 0.292 4.748 4.556 -0.166 0.000 0.343 291 H C -2.445 172.105 175.328 -1.297 0.000 1.270 291 H CA -2.132 53.408 56.048 -0.847 0.000 1.118 291 H CB 1.553 31.009 29.762 -0.511 0.000 1.861 291 H HN -0.245 nan 8.280 nan 0.000 0.544 292 P HA 0.209 nan 4.420 nan 0.000 0.231 292 P C -0.763 175.508 177.300 -1.714 0.000 1.811 292 P CA 0.219 62.347 63.100 -1.619 0.000 1.051 292 P CB 0.088 30.921 31.700 -1.444 0.000 1.951 293 E N 0.303 119.791 120.200 -1.187 0.000 2.446 293 E HA 0.558 4.809 4.350 -0.166 0.000 0.276 293 E C -1.054 175.238 176.600 -0.514 0.000 0.969 293 E CA -0.794 55.119 56.400 -0.811 0.000 0.800 293 E CB 1.305 30.740 29.700 -0.441 0.000 1.341 293 E HN -0.045 nan 8.360 nan 0.000 0.460 294 F N 0.976 120.843 119.950 -0.138 0.000 2.495 294 F HA 0.468 4.895 4.527 -0.166 0.000 0.327 294 F C -0.171 175.477 175.800 -0.252 0.000 1.103 294 F CA -0.769 57.146 58.000 -0.141 0.000 0.949 294 F CB 1.165 40.079 39.000 -0.145 0.000 1.142 294 F HN 0.213 nan 8.300 nan 0.000 0.457 295 I N 4.562 125.067 120.570 -0.108 0.000 2.307 295 I HA 0.368 4.439 4.170 -0.166 0.000 0.289 295 I C -0.875 175.035 176.117 -0.344 0.000 1.021 295 I CA -0.694 60.444 61.300 -0.271 0.000 1.224 295 I CB 0.962 38.703 38.000 -0.432 0.000 1.376 295 I HN 0.151 nan 8.210 nan 0.000 0.470 296 V N 5.836 125.578 119.914 -0.287 0.000 2.483 296 V HA 0.383 4.404 4.120 -0.166 0.000 0.295 296 V C -0.066 175.931 176.094 -0.163 0.000 1.035 296 V CA -0.831 61.297 62.300 -0.286 0.000 0.896 296 V CB 1.770 33.336 31.823 -0.429 0.000 0.986 296 V HN 0.594 nan 8.190 nan 0.000 0.447 297 N N 2.382 121.020 118.700 -0.102 0.000 2.421 297 N HA 0.551 5.192 4.740 -0.166 0.000 0.285 297 N C -0.855 174.640 175.510 -0.024 0.000 1.027 297 N CA -0.262 52.776 53.050 -0.021 0.000 0.918 297 N CB 2.002 40.514 38.487 0.042 0.000 1.152 297 N HN 0.447 nan 8.380 nan 0.000 0.485 298 V N 2.992 122.887 119.914 -0.031 0.000 2.378 298 V HA 0.239 4.259 4.120 -0.166 0.000 0.288 298 V C 1.486 177.528 176.094 -0.087 0.000 1.016 298 V CA -0.784 61.486 62.300 -0.049 0.000 0.840 298 V CB 1.529 33.323 31.823 -0.048 0.000 0.994 298 V HN 0.656 nan 8.190 nan 0.000 0.431 299 K N 3.404 123.747 120.400 -0.095 0.000 1.974 299 K HA -0.200 4.021 4.320 -0.166 0.000 0.226 299 K C 1.705 178.119 176.600 -0.311 0.000 1.039 299 K CA 2.316 58.529 56.287 -0.124 0.000 1.022 299 K CB 0.014 32.471 32.500 -0.071 0.000 0.746 299 K HN 0.730 nan 8.250 nan 0.000 0.445 300 E N -0.289 119.649 120.200 -0.437 0.000 2.187 300 E HA -0.188 4.063 4.350 -0.166 0.000 0.199 300 E C 1.739 177.988 176.600 -0.584 0.000 1.004 300 E CA 2.129 58.108 56.400 -0.702 0.000 0.813 300 E CB -0.207 28.918 29.700 -0.959 0.000 0.736 300 E HN 0.665 nan 8.360 nan 0.000 0.468 301 T N -3.976 110.342 114.554 -0.394 0.000 3.060 301 T HA 0.269 4.519 4.350 -0.166 0.000 0.249 301 T C 1.416 176.001 174.700 -0.192 0.000 1.079 301 T CA 0.129 62.080 62.100 -0.249 0.000 1.013 301 T CB 0.302 69.069 68.868 -0.168 0.000 0.975 301 T HN 0.237 nan 8.240 nan 0.000 0.518 302 G N 2.420 111.095 108.800 -0.208 0.000 2.350 302 G HA2 -0.193 3.667 3.960 -0.166 0.000 0.298 302 G HA3 -0.193 3.667 3.960 -0.166 0.000 0.298 302 G C -0.346 174.503 174.900 -0.085 0.000 1.037 302 G CA -0.181 44.836 45.100 -0.138 0.000 1.074 302 G HN 0.550 nan 8.290 nan 0.000 0.511 303 K N -0.591 119.765 120.400 -0.073 0.000 2.316 303 K HA 0.671 4.892 4.320 -0.166 0.000 0.251 303 K C -0.336 176.243 176.600 -0.034 0.000 0.934 303 K CA -0.941 55.318 56.287 -0.047 0.000 0.802 303 K CB 2.743 35.219 32.500 -0.041 0.000 1.171 303 K HN 0.112 nan 8.250 nan 0.000 0.426 304 V N 4.333 124.230 119.914 -0.027 0.000 2.334 304 V HA 0.354 4.375 4.120 -0.166 0.000 0.281 304 V C -0.193 175.873 176.094 -0.047 0.000 1.016 304 V CA -0.811 61.474 62.300 -0.026 0.000 0.832 304 V CB 1.007 32.835 31.823 0.009 0.000 0.999 304 V HN 0.498 nan 8.190 nan 0.000 0.439 305 L N 5.917 127.095 121.223 -0.074 0.000 2.289 305 L HA 0.550 4.790 4.340 -0.166 0.000 0.285 305 L C -0.369 176.432 176.870 -0.115 0.000 1.049 305 L CA -0.490 54.304 54.840 -0.076 0.000 0.804 305 L CB 1.299 43.324 42.059 -0.056 0.000 1.195 305 L HN 0.394 nan 8.230 nan 0.000 0.428 306 L N 4.700 125.865 121.223 -0.097 0.000 2.297 306 L HA 0.336 4.576 4.340 -0.166 0.000 0.277 306 L C -0.495 176.305 176.870 -0.118 0.000 1.040 306 L CA -0.596 54.173 54.840 -0.118 0.000 0.867 306 L CB 1.339 43.327 42.059 -0.119 0.000 1.244 306 L HN 0.350 nan 8.230 nan 0.000 0.433 307 V N 2.735 122.584 119.914 -0.109 0.000 2.353 307 V HA 0.128 4.148 4.120 -0.166 0.000 0.264 307 V C 0.614 176.639 176.094 -0.113 0.000 1.049 307 V CA -0.504 61.762 62.300 -0.056 0.000 0.896 307 V CB 0.913 32.719 31.823 -0.029 0.000 1.025 307 V HN 0.649 nan 8.190 nan 0.000 0.475 308 N N 4.081 122.670 118.700 -0.185 0.000 2.470 308 N HA 0.104 4.744 4.740 -0.166 0.000 0.268 308 N C -0.065 175.276 175.510 -0.281 0.000 1.136 308 N CA -0.234 52.606 53.050 -0.351 0.000 0.961 308 N CB 1.142 39.447 38.487 -0.304 0.000 1.067 308 N HN 0.748 nan 8.380 nan 0.000 0.468 309 Y N 2.136 122.243 120.300 -0.321 0.000 2.681 309 Y HA 0.364 4.815 4.550 -0.165 0.000 0.267 309 Y C 1.647 177.420 175.900 -0.210 0.000 1.166 309 Y CA -0.608 57.285 58.100 -0.345 0.000 1.209 309 Y CB -0.146 38.012 38.460 -0.503 0.000 1.161 309 Y HN 0.424 nan 8.280 nan 0.000 0.534 310 K N 0.974 121.282 120.400 -0.154 0.000 2.147 310 K HA -0.164 4.057 4.320 -0.166 0.000 0.205 310 K C -0.323 176.353 176.600 0.126 0.000 1.049 310 K CA 1.635 57.938 56.287 0.027 0.000 0.936 310 K CB 0.098 32.543 32.500 -0.093 0.000 0.722 310 K HN 0.366 nan 8.250 nan 0.000 0.446 311 D N 0.189 120.611 120.400 0.037 0.000 2.346 311 D HA 0.040 4.581 4.640 -0.166 0.000 0.255 311 D C 0.211 176.511 176.300 -0.000 0.000 1.276 311 D CA -0.275 53.750 54.000 0.041 0.000 0.941 311 D CB 0.508 41.317 40.800 0.014 0.000 1.199 311 D HN 0.132 nan 8.370 nan 0.000 0.537 312 I N 2.113 122.681 120.570 -0.003 0.000 2.756 312 I HA -0.153 3.918 4.170 -0.166 0.000 0.262 312 I C 0.809 176.907 176.117 -0.032 0.000 1.225 312 I CA 0.925 62.180 61.300 -0.076 0.000 1.472 312 I CB 0.379 38.286 38.000 -0.154 0.000 1.094 312 I HN 0.302 nan 8.210 nan 0.000 0.454 313 D N 1.087 121.486 120.400 -0.003 0.000 2.103 313 D HA -0.043 4.498 4.640 -0.166 0.000 0.199 313 D C 0.280 176.571 176.300 -0.015 0.000 0.978 313 D CA 0.962 54.959 54.000 -0.004 0.000 0.829 313 D CB -0.018 40.787 40.800 0.008 0.000 0.981 313 D HN 0.378 nan 8.370 nan 0.000 0.464 314 N N 1.341 120.032 118.700 -0.015 0.000 2.626 314 N HA 0.179 4.820 4.740 -0.166 0.000 0.242 314 N C -0.620 174.874 175.510 -0.028 0.000 1.005 314 N CA -0.368 52.670 53.050 -0.021 0.000 0.905 314 N CB 1.742 40.218 38.487 -0.018 0.000 1.128 314 N HN 0.023 nan 8.380 nan 0.000 0.512 315 L N 1.589 122.796 121.223 -0.027 0.000 2.416 315 L HA 0.253 4.493 4.340 -0.166 0.000 0.272 315 L C 0.255 177.109 176.870 -0.028 0.000 1.161 315 L CA 0.621 55.447 54.840 -0.023 0.000 0.845 315 L CB 0.619 42.677 42.059 -0.001 0.000 1.119 315 L HN 0.350 nan 8.230 nan 0.000 0.464 316 T N 4.138 118.666 114.554 -0.044 0.000 2.792 316 T HA 0.630 4.881 4.350 -0.166 0.000 0.280 316 T C -0.869 173.800 174.700 -0.052 0.000 0.990 316 T CA -0.432 61.635 62.100 -0.055 0.000 0.960 316 T CB 1.310 70.126 68.868 -0.085 0.000 0.939 316 T HN 0.280 nan 8.240 nan 0.000 0.439 317 V N 3.340 123.235 119.914 -0.031 0.000 2.531 317 V HA 0.464 4.484 4.120 -0.166 0.000 0.301 317 V C 0.109 176.181 176.094 -0.037 0.000 1.034 317 V CA -0.828 61.460 62.300 -0.019 0.000 0.865 317 V CB 2.081 33.929 31.823 0.041 0.000 0.995 317 V HN 0.923 nan 8.190 nan 0.000 0.424 318 T N 3.164 117.683 114.554 -0.059 0.000 2.744 318 T HA 0.296 4.546 4.350 -0.166 0.000 0.291 318 T C 0.099 174.773 174.700 -0.044 0.000 0.957 318 T CA -0.019 62.045 62.100 -0.060 0.000 1.002 318 T CB 1.229 70.046 68.868 -0.085 0.000 0.919 318 T HN 0.632 nan 8.240 nan 0.000 0.468 319 S N 3.994 119.676 115.700 -0.031 0.000 2.422 319 S HA 0.556 4.927 4.470 -0.166 0.000 0.308 319 S C -0.232 174.352 174.600 -0.027 0.000 1.097 319 S CA -0.778 57.408 58.200 -0.023 0.000 1.099 319 S CB -0.217 62.977 63.200 -0.011 0.000 0.976 319 S HN 0.546 nan 8.310 nan 0.000 0.471 320 I N 4.288 124.840 120.570 -0.030 0.000 2.354 320 I HA 0.419 4.490 4.170 -0.166 0.000 0.292 320 I C 1.002 177.101 176.117 -0.029 0.000 0.989 320 I CA -0.849 60.434 61.300 -0.029 0.000 1.188 320 I CB 1.666 39.649 38.000 -0.028 0.000 1.342 320 I HN 0.667 nan 8.210 nan 0.000 0.457 321 G N 3.517 112.300 108.800 -0.029 0.000 2.415 321 G HA2 0.556 4.417 3.960 -0.166 0.000 0.269 321 G HA3 0.556 4.417 3.960 -0.166 0.000 0.269 321 G C 0.084 174.963 174.900 -0.035 0.000 1.209 321 G CA 0.218 45.299 45.100 -0.032 0.000 0.835 321 G HN 0.804 nan 8.290 nan 0.000 0.534 322 A N 1.688 124.485 122.820 -0.039 0.000 1.873 322 A HA 0.947 5.168 4.320 -0.166 0.000 0.188 322 A C 0.614 178.176 177.584 -0.035 0.000 2.054 322 A CA 0.889 52.902 52.037 -0.040 0.000 1.506 322 A CB 0.089 19.064 19.000 -0.042 0.000 1.084 322 A HN 2.122 nan 8.150 nan 0.000 0.620 323 A N -0.833 121.966 122.820 -0.036 0.000 2.589 323 A HA 0.689 4.910 4.320 -0.166 0.000 0.296 323 A C -3.216 174.342 177.584 -0.043 0.000 1.062 323 A CA -1.216 50.807 52.037 -0.023 0.000 0.686 323 A CB 0.356 19.358 19.000 0.004 0.000 1.282 323 A HN 0.159 nan 8.150 nan 0.000 0.404 324 P HA 0.385 nan 4.420 nan 0.000 0.268 324 P C -0.484 176.772 177.300 -0.074 0.000 1.208 324 P CA 0.714 63.676 63.100 -0.229 0.000 0.777 324 P CB -0.134 31.420 31.700 -0.244 0.000 0.875 325 F N -2.456 117.472 119.950 -0.037 0.000 3.071 325 F HA -0.198 4.229 4.527 -0.167 0.000 0.295 325 F C 0.205 176.007 175.800 0.002 0.000 0.919 325 F CA 0.038 58.020 58.000 -0.030 0.000 1.050 325 F CB -2.417 36.562 39.000 -0.036 0.000 1.040 325 F HN 0.170 nan 8.300 nan 0.000 0.692 326 L N 0.905 122.178 121.223 0.083 0.000 2.490 326 L HA 0.168 4.409 4.340 -0.166 0.000 0.274 326 L C 1.377 178.357 176.870 0.184 0.000 1.201 326 L CA 0.507 55.402 54.840 0.092 0.000 0.869 326 L CB 0.672 42.751 42.059 0.034 0.000 1.123 326 L HN 0.483 nan 8.230 nan 0.000 0.484 327 H N 0.961 120.054 119.070 0.039 0.000 5.295 327 H HA 0.163 4.619 4.556 -0.166 0.000 0.122 327 H C -0.778 174.570 175.328 0.033 0.000 1.318 327 H CA -0.394 55.683 56.048 0.049 0.000 0.249 327 H CB 0.896 30.686 29.762 0.046 0.000 1.675 327 H HN 0.756 nan 8.280 nan 0.000 0.189 328 D N 0.265 120.623 120.400 -0.070 0.000 2.348 328 D HA 0.483 5.023 4.640 -0.166 0.000 0.249 328 D C 0.338 176.604 176.300 -0.056 0.000 1.110 328 D CA -0.235 53.688 54.000 -0.128 0.000 0.967 328 D CB 1.982 42.651 40.800 -0.218 0.000 1.139 328 D HN 0.738 nan 8.370 nan 0.000 0.466 329 G N -2.379 106.416 108.800 -0.008 0.000 2.349 329 G HA2 0.633 4.493 3.960 -0.166 0.000 0.294 329 G HA3 0.633 4.493 3.960 -0.166 0.000 0.294 329 G C -1.104 173.843 174.900 0.079 0.000 1.380 329 G CA -0.375 44.650 45.100 -0.124 0.000 0.811 329 G HN 0.879 nan 8.290 nan 0.000 0.519 330 G N -2.004 106.796 108.800 0.001 0.000 2.559 330 G HA2 0.531 4.392 3.960 -0.166 0.000 0.291 330 G HA3 0.531 4.392 3.960 -0.166 0.000 0.291 330 G C -1.312 173.781 174.900 0.322 0.000 1.424 330 G CA -0.897 44.360 45.100 0.262 0.000 0.786 330 G HN 0.638 nan 8.290 nan 0.000 0.485 331 W N 0.861 122.534 121.300 0.622 0.000 2.093 331 W HA 0.366 4.925 4.660 -0.169 0.000 0.352 331 W C 0.973 177.738 176.519 0.411 0.000 1.294 331 W CA -0.290 57.310 57.345 0.425 0.000 1.290 331 W CB 0.725 30.363 29.460 0.297 0.000 1.149 331 W HN 0.598 nan 8.180 nan 0.000 0.606 332 D N -0.577 120.228 120.400 0.674 0.000 2.432 332 D HA 0.028 4.569 4.640 -0.166 0.000 0.258 332 D C 1.243 177.793 176.300 0.416 0.000 1.146 332 D CA 0.110 54.408 54.000 0.496 0.000 1.015 332 D CB 1.036 42.111 40.800 0.459 0.000 1.107 332 D HN 0.421 nan 8.370 nan 0.000 0.529 333 S N -0.010 115.853 115.700 0.271 0.000 2.420 333 S HA -0.255 4.116 4.470 -0.166 0.000 0.237 333 S C 1.824 176.390 174.600 -0.056 0.000 1.023 333 S CA 1.635 59.891 58.200 0.094 0.000 0.991 333 S CB -0.821 62.414 63.200 0.058 0.000 0.792 333 S HN 0.610 nan 8.310 nan 0.000 0.488 334 S N 0.191 115.913 115.700 0.036 0.000 2.528 334 S HA 0.081 4.452 4.470 -0.166 0.000 0.219 334 S C 0.568 175.078 174.600 -0.150 0.000 0.985 334 S CA 0.371 58.529 58.200 -0.070 0.000 0.914 334 S CB -1.002 62.229 63.200 0.052 0.000 0.776 334 S HN 0.779 nan 8.310 nan 0.000 0.526 335 H N -0.156 118.795 119.070 -0.197 0.000 2.969 335 H HA -0.107 4.349 4.556 -0.166 0.000 0.269 335 H C 1.325 176.075 175.328 -0.964 0.000 1.230 335 H CA 0.671 56.300 56.048 -0.698 0.000 1.123 335 H CB -0.793 28.465 29.762 -0.839 0.000 1.289 335 H HN 0.353 nan 8.280 nan 0.000 0.364 336 R N 0.272 120.579 120.500 -0.322 0.000 2.257 336 R HA 0.083 4.323 4.340 -0.166 0.000 0.195 336 R C -0.486 175.688 176.300 -0.210 0.000 0.921 336 R CA 0.542 56.387 56.100 -0.425 0.000 1.069 336 R CB 0.736 30.749 30.300 -0.479 0.000 1.115 336 R HN 0.165 nan 8.270 nan 0.000 0.571 337 Y N 0.118 120.646 120.300 0.380 0.000 2.331 337 Y HA 0.276 4.734 4.550 -0.155 0.000 0.338 337 Y C -0.527 175.694 175.900 0.536 0.000 0.976 337 Y CA -1.191 57.138 58.100 0.382 0.000 1.137 337 Y CB 1.025 39.603 38.460 0.197 0.000 1.172 337 Y HN -0.116 nan 8.280 nan 0.000 0.478 338 F N 5.651 125.774 119.950 0.288 0.000 2.421 338 F HA 0.402 4.830 4.527 -0.165 0.000 0.358 338 F C -0.694 174.971 175.800 -0.225 0.000 1.115 338 F CA -1.572 56.353 58.000 -0.125 0.000 1.160 338 F CB 0.505 39.297 39.000 -0.347 0.000 1.123 338 F HN 0.317 nan 8.300 nan 0.000 0.508 339 M N 6.444 125.553 119.600 -0.819 0.000 2.111 339 M HA 0.189 4.570 4.480 -0.166 0.000 0.351 339 M C 0.016 175.576 176.300 -1.235 0.000 1.214 339 M CA -0.041 54.561 55.300 -1.163 0.000 1.120 339 M CB 0.088 31.444 32.600 -2.074 0.000 1.443 339 M HN 0.599 nan 8.290 nan 0.000 0.429 340 T N 2.116 116.048 114.554 -1.035 0.000 2.863 340 T HA 0.801 5.051 4.350 -0.166 0.000 0.285 340 T C -0.766 173.749 174.700 -0.310 0.000 1.009 340 T CA -0.542 61.112 62.100 -0.742 0.000 0.989 340 T CB 1.342 69.709 68.868 -0.835 0.000 1.004 340 T HN 0.712 nan 8.240 nan 0.000 0.455 341 A N 2.879 125.624 122.820 -0.126 0.000 2.274 341 A HA 0.735 4.956 4.320 -0.166 0.000 0.309 341 A C 0.493 178.098 177.584 0.035 0.000 1.226 341 A CA -0.524 51.507 52.037 -0.009 0.000 0.853 341 A CB 0.384 19.412 19.000 0.047 0.000 1.146 341 A HN 1.135 nan 8.150 nan 0.000 0.518 342 A N 3.441 126.287 122.820 0.045 0.000 3.016 342 A HA 0.370 4.591 4.320 -0.166 0.000 0.303 342 A C 1.084 178.733 177.584 0.107 0.000 1.507 342 A CA -0.242 51.848 52.037 0.088 0.000 1.196 342 A CB -1.005 18.035 19.000 0.068 0.000 1.169 342 A HN 1.044 nan 8.150 nan 0.000 0.544 343 N N 2.104 120.863 118.700 0.099 0.000 2.036 343 N HA -0.337 4.303 4.740 -0.166 0.000 0.199 343 N C 0.853 176.379 175.510 0.026 0.000 1.036 343 N CA 2.652 55.737 53.050 0.059 0.000 0.870 343 N CB -0.842 37.652 38.487 0.011 0.000 1.055 343 N HN 0.709 nan 8.380 nan 0.000 0.436 344 N N -1.107 117.578 118.700 -0.025 0.000 2.520 344 N HA 0.051 4.692 4.740 -0.166 0.000 0.185 344 N C 0.459 175.968 175.510 -0.001 0.000 1.068 344 N CA 0.667 53.638 53.050 -0.132 0.000 0.911 344 N CB 0.007 38.168 38.487 -0.544 0.000 0.961 344 N HN 0.242 nan 8.380 nan 0.000 0.446 345 S N 0.389 116.149 115.700 0.100 0.000 2.556 345 S HA 0.078 4.448 4.470 -0.166 0.000 0.216 345 S C 0.141 174.782 174.600 0.069 0.000 0.970 345 S CA -0.296 57.967 58.200 0.105 0.000 0.912 345 S CB 0.196 63.474 63.200 0.130 0.000 0.790 345 S HN 0.306 nan 8.310 nan 0.000 0.504 346 N N 1.689 120.429 118.700 0.066 0.000 2.721 346 N HA -0.148 4.492 4.740 -0.166 0.000 0.249 346 N C -0.621 174.938 175.510 0.082 0.000 1.072 346 N CA 1.143 54.239 53.050 0.075 0.000 0.710 346 N CB -1.042 37.474 38.487 0.047 0.000 0.993 346 N HN 0.537 nan 8.380 nan 0.000 0.547 347 K N -0.648 119.798 120.400 0.078 0.000 2.444 347 K HA 0.687 4.907 4.320 -0.166 0.000 0.252 347 K C -0.531 176.099 176.600 0.051 0.000 0.993 347 K CA -0.791 55.534 56.287 0.063 0.000 0.847 347 K CB 2.536 35.059 32.500 0.039 0.000 1.340 347 K HN -0.154 nan 8.250 nan 0.000 0.446 348 V N 1.685 121.618 119.914 0.032 0.000 2.407 348 V HA 0.379 4.400 4.120 -0.166 0.000 0.291 348 V C -0.598 175.435 176.094 -0.103 0.000 1.018 348 V CA -0.747 61.539 62.300 -0.023 0.000 0.842 348 V CB 1.312 33.160 31.823 0.042 0.000 0.996 348 V HN 0.905 nan 8.190 nan 0.000 0.426 349 A N 5.214 127.937 122.820 -0.160 0.000 2.331 349 A HA 0.722 4.943 4.320 -0.166 0.000 0.283 349 A C -0.387 177.021 177.584 -0.292 0.000 1.142 349 A CA -0.327 51.599 52.037 -0.186 0.000 0.812 349 A CB 0.891 19.808 19.000 -0.139 0.000 1.074 349 A HN 0.684 nan 8.150 nan 0.000 0.497 350 V N 4.195 123.923 119.914 -0.309 0.000 2.313 350 V HA 0.258 4.278 4.120 -0.166 0.000 0.278 350 V C -0.663 175.272 176.094 -0.264 0.000 1.017 350 V CA -0.178 61.876 62.300 -0.410 0.000 0.823 350 V CB 0.704 32.052 31.823 -0.791 0.000 1.010 350 V HN 0.691 nan 8.190 nan 0.000 0.443 351 I N 4.146 124.657 120.570 -0.098 0.000 2.312 351 I HA 0.316 4.387 4.170 -0.166 0.000 0.290 351 I C 0.210 176.401 176.117 0.124 0.000 1.008 351 I CA -0.150 61.168 61.300 0.030 0.000 1.226 351 I CB 1.339 39.415 38.000 0.126 0.000 1.371 351 I HN 0.508 nan 8.210 nan 0.000 0.468 352 D N 4.115 124.569 120.400 0.090 0.000 2.352 352 D HA 0.059 4.600 4.640 -0.166 0.000 0.245 352 D C 1.153 177.464 176.300 0.019 0.000 1.224 352 D CA 0.085 54.118 54.000 0.055 0.000 0.879 352 D CB 1.011 41.881 40.800 0.116 0.000 1.057 352 D HN 0.539 nan 8.370 nan 0.000 0.491 353 S N 3.292 119.008 115.700 0.028 0.000 2.522 353 S HA -0.096 4.275 4.470 -0.166 0.000 0.227 353 S C 1.572 176.207 174.600 0.059 0.000 0.986 353 S CA 0.461 58.717 58.200 0.093 0.000 0.929 353 S CB 0.139 63.488 63.200 0.249 0.000 0.769 353 S HN 0.505 nan 8.310 nan 0.000 0.529 354 K N 1.031 121.406 120.400 -0.041 0.000 2.078 354 K HA 0.031 4.251 4.320 -0.166 0.000 0.203 354 K C 0.948 177.630 176.600 0.137 0.000 1.043 354 K CA 1.250 57.531 56.287 -0.010 0.000 0.960 354 K CB -0.088 32.344 32.500 -0.112 0.000 0.761 354 K HN 0.155 nan 8.250 nan 0.000 0.448 355 D N 0.752 121.186 120.400 0.056 0.000 2.347 355 D HA -0.000 4.540 4.640 -0.166 0.000 0.213 355 D C -0.415 175.901 176.300 0.026 0.000 0.985 355 D CA 0.395 54.429 54.000 0.056 0.000 0.879 355 D CB 0.149 40.983 40.800 0.057 0.000 0.919 355 D HN 0.200 nan 8.370 nan 0.000 0.526 356 R N 0.228 120.743 120.500 0.026 0.000 3.201 356 R HA -0.213 4.028 4.340 -0.166 0.000 0.254 356 R C -0.156 176.133 176.300 -0.017 0.000 0.978 356 R CA 0.490 56.584 56.100 -0.011 0.000 0.661 356 R CB -2.105 28.149 30.300 -0.076 0.000 1.170 356 R HN 0.379 nan 8.270 nan 0.000 0.430 357 R N -1.184 119.315 120.500 -0.001 0.000 2.747 357 R HA 0.557 4.797 4.340 -0.166 0.000 0.272 357 R C -1.370 174.919 176.300 -0.018 0.000 1.032 357 R CA -1.333 54.761 56.100 -0.010 0.000 0.896 357 R CB 0.737 31.036 30.300 -0.002 0.000 1.253 357 R HN -0.006 nan 8.270 nan 0.000 0.461 358 L N 1.580 122.781 121.223 -0.038 0.000 2.278 358 L HA 0.343 4.584 4.340 -0.166 0.000 0.287 358 L C 0.255 177.058 176.870 -0.112 0.000 1.072 358 L CA 0.452 55.248 54.840 -0.074 0.000 0.819 358 L CB 1.485 43.505 42.059 -0.066 0.000 1.176 358 L HN 0.815 nan 8.230 nan 0.000 0.435 359 S N 3.561 119.135 115.700 -0.211 0.000 2.436 359 S HA 0.532 4.902 4.470 -0.166 0.000 0.228 359 S C 0.519 174.886 174.600 -0.389 0.000 1.014 359 S CA 0.584 58.576 58.200 -0.347 0.000 0.950 359 S CB -0.127 62.644 63.200 -0.715 0.000 0.784 359 S HN 0.940 nan 8.310 nan 0.000 0.504 360 A N -0.119 122.495 122.820 -0.343 0.000 2.452 360 A HA 0.612 4.833 4.320 -0.166 0.000 0.294 360 A C -2.222 175.276 177.584 -0.142 0.000 1.010 360 A CA -0.789 51.133 52.037 -0.191 0.000 0.613 360 A CB 0.294 19.208 19.000 -0.144 0.000 1.363 360 A HN 0.146 nan 8.150 nan 0.000 0.463 361 L N 1.256 122.442 121.223 -0.061 0.000 2.415 361 L HA 0.492 4.732 4.340 -0.166 0.000 0.268 361 L C -1.029 175.845 176.870 0.006 0.000 0.984 361 L CA -0.805 54.013 54.840 -0.037 0.000 0.853 361 L CB 1.705 43.751 42.059 -0.022 0.000 1.215 361 L HN 0.528 nan 8.230 nan 0.000 0.419 362 V N 1.634 121.559 119.914 0.018 0.000 2.407 362 V HA 0.234 4.254 4.120 -0.166 0.000 0.278 362 V C 0.021 176.151 176.094 0.060 0.000 1.037 362 V CA -0.745 61.590 62.300 0.058 0.000 0.900 362 V CB 1.666 33.543 31.823 0.090 0.000 0.983 362 V HN 0.545 nan 8.190 nan 0.000 0.459 363 D N 3.886 124.320 120.400 0.056 0.000 2.339 363 D HA 0.347 4.888 4.640 -0.166 0.000 0.256 363 D C 0.280 176.619 176.300 0.065 0.000 1.214 363 D CA 0.254 54.285 54.000 0.052 0.000 0.877 363 D CB 1.965 42.787 40.800 0.036 0.000 1.111 363 D HN 0.475 nan 8.370 nan 0.000 0.478 364 V N 0.383 120.350 119.914 0.088 0.000 4.198 364 V HA 0.843 4.863 4.120 -0.166 0.000 0.288 364 V C 0.788 176.904 176.094 0.037 0.000 1.363 364 V CA -0.682 61.692 62.300 0.123 0.000 0.908 364 V CB 0.405 32.388 31.823 0.267 0.000 1.293 364 V HN 0.429 nan 8.190 nan 0.000 0.463 365 G N -0.846 107.907 108.800 -0.079 0.000 2.510 365 G HA2 0.451 4.312 3.960 -0.166 0.000 0.280 365 G HA3 0.451 4.312 3.960 -0.166 0.000 0.280 365 G C -0.620 174.176 174.900 -0.173 0.000 1.386 365 G CA -0.977 43.881 45.100 -0.403 0.000 1.047 365 G HN 0.757 nan 8.290 nan 0.000 0.527 366 K N 1.103 121.399 120.400 -0.173 0.000 2.382 366 K HA 0.325 4.545 4.320 -0.166 0.000 0.286 366 K C -0.061 176.592 176.600 0.088 0.000 1.062 366 K CA 0.593 56.864 56.287 -0.027 0.000 1.000 366 K CB 0.088 32.565 32.500 -0.038 0.000 0.954 366 K HN 0.515 nan 8.250 nan 0.000 0.470 367 T N 2.677 117.295 114.554 0.107 0.000 3.032 367 T HA -0.098 4.152 4.350 -0.166 0.000 0.453 367 T C -2.525 172.303 174.700 0.215 0.000 0.774 367 T CA -0.656 61.514 62.100 0.117 0.000 2.352 367 T CB -1.340 67.553 68.868 0.043 0.000 1.663 367 T HN 0.429 nan 8.240 nan 0.000 0.599 368 P HA 0.228 nan 4.420 nan 0.000 0.271 368 P C 0.051 177.375 177.300 0.041 0.000 1.216 368 P CA 0.052 63.184 63.100 0.054 0.000 0.776 368 P CB 0.472 32.222 31.700 0.083 0.000 0.881 369 H N 5.031 124.015 119.070 -0.144 0.000 2.699 369 H HA 0.173 4.629 4.556 -0.165 0.000 0.256 369 H C -2.285 172.949 175.328 -0.156 0.000 1.376 369 H CA -1.708 54.283 56.048 -0.094 0.000 1.549 369 H CB 1.460 31.157 29.762 -0.107 0.000 1.686 369 H HN 0.262 nan 8.280 nan 0.000 0.550 370 P HA 0.086 nan 4.420 nan 0.000 0.240 370 P C 1.101 178.360 177.300 -0.068 0.000 1.190 370 P CA 1.439 64.465 63.100 -0.124 0.000 0.781 370 P CB 1.200 32.914 31.700 0.025 0.000 0.931 371 G N 1.971 110.658 108.800 -0.188 0.000 2.574 371 G HA2 -0.359 3.502 3.960 -0.166 0.000 0.301 371 G HA3 -0.359 3.502 3.960 -0.166 0.000 0.301 371 G C 1.097 176.043 174.900 0.078 0.000 1.166 371 G CA 0.527 45.659 45.100 0.053 0.000 0.971 371 G HN 0.320 nan 8.290 nan 0.000 0.542 372 R N 1.450 121.979 120.500 0.049 0.000 2.365 372 R HA 0.472 4.712 4.340 -0.166 0.000 0.223 372 R C 1.194 177.570 176.300 0.127 0.000 0.899 372 R CA 1.081 57.124 56.100 -0.096 0.000 1.059 372 R CB 0.449 30.350 30.300 -0.665 0.000 1.086 372 R HN 2.039 nan 8.270 nan 0.000 0.522 373 G N 0.411 109.252 108.800 0.068 0.000 2.710 373 G HA2 -0.003 3.858 3.960 -0.166 0.000 0.668 373 G HA3 -0.003 3.858 3.960 -0.166 0.000 0.668 373 G C -1.164 173.694 174.900 -0.071 0.000 1.320 373 G CA -0.545 44.435 45.100 -0.201 0.000 0.860 373 G HN 0.302 nan 8.290 nan 0.000 0.538 374 A N 0.629 123.283 122.820 -0.278 0.000 2.332 374 A HA 0.751 4.971 4.320 -0.166 0.000 0.300 374 A C -0.155 177.496 177.584 0.112 0.000 1.153 374 A CA -0.623 51.462 52.037 0.080 0.000 0.764 374 A CB 0.900 19.992 19.000 0.153 0.000 1.174 374 A HN 0.761 nan 8.150 nan 0.000 0.467 375 N N 1.796 120.660 118.700 0.274 0.000 2.456 375 N HA 0.774 5.415 4.740 -0.166 0.000 0.288 375 N C -1.004 174.697 175.510 0.318 0.000 1.059 375 N CA 0.255 53.450 53.050 0.242 0.000 0.946 375 N CB 1.591 40.243 38.487 0.275 0.000 1.150 375 N HN 0.675 nan 8.380 nan 0.000 0.479 376 F N -2.208 117.798 119.950 0.094 0.000 2.708 376 F HA 0.343 4.775 4.527 -0.159 0.000 0.309 376 F C -1.479 174.360 175.800 0.065 0.000 1.120 376 F CA -1.255 56.784 58.000 0.065 0.000 0.978 376 F CB 0.372 39.408 39.000 0.060 0.000 1.283 376 F HN 0.014 nan 8.300 nan 0.000 0.439 377 V N 3.646 123.713 119.914 0.256 0.000 2.427 377 V HA 0.161 4.182 4.120 -0.166 0.000 0.268 377 V C 0.301 176.544 176.094 0.247 0.000 1.046 377 V CA -0.202 62.181 62.300 0.138 0.000 0.970 377 V CB 0.229 32.108 31.823 0.093 0.000 1.001 377 V HN 0.871 nan 8.190 nan 0.000 0.476 378 H N 8.962 128.081 119.070 0.082 0.000 2.683 378 H HA 0.191 4.649 4.556 -0.163 0.000 0.339 378 H C -1.430 173.934 175.328 0.061 0.000 1.081 378 H CA -1.660 54.479 56.048 0.151 0.000 1.432 378 H CB 2.178 32.005 29.762 0.108 0.000 1.462 378 H HN 0.395 nan 8.280 nan 0.000 0.557 379 P HA -0.141 nan 4.420 nan 0.000 0.219 379 P C 1.036 178.346 177.300 0.016 0.000 1.146 379 P CA 1.370 64.425 63.100 -0.074 0.000 0.808 379 P CB 0.602 32.207 31.700 -0.160 0.000 0.779 380 K N -1.013 119.465 120.400 0.129 0.000 2.273 380 K HA 0.010 4.231 4.320 -0.166 0.000 0.206 380 K C 1.526 178.044 176.600 -0.137 0.000 1.072 380 K CA 0.283 56.521 56.287 -0.081 0.000 0.953 380 K CB 0.012 32.268 32.500 -0.406 0.000 1.043 380 K HN -0.084 nan 8.250 nan 0.000 0.477 381 Y N 1.350 121.624 120.300 -0.044 0.000 2.462 381 Y HA 0.261 4.701 4.550 -0.183 0.000 0.293 381 Y C 1.000 176.707 175.900 -0.322 0.000 1.195 381 Y CA 0.334 58.148 58.100 -0.476 0.000 1.276 381 Y CB 0.070 38.029 38.460 -0.834 0.000 1.082 381 Y HN 0.428 nan 8.280 nan 0.000 0.514 382 G N 0.522 109.237 108.800 -0.141 0.000 2.698 382 G HA2 -0.255 3.606 3.960 -0.166 0.000 0.233 382 G HA3 -0.255 3.606 3.960 -0.166 0.000 0.233 382 G C -2.708 172.030 174.900 -0.269 0.000 1.352 382 G CA -1.243 43.558 45.100 -0.498 0.000 0.879 382 G HN 0.091 nan 8.290 nan 0.000 0.567 383 P HA 0.403 nan 4.420 nan 0.000 0.264 383 P C 0.256 177.452 177.300 -0.173 0.000 1.193 383 P CA 0.645 63.657 63.100 -0.147 0.000 0.763 383 P CB 1.050 32.698 31.700 -0.087 0.000 0.810 384 V N 0.706 120.494 119.914 -0.211 0.000 3.160 384 V HA 0.751 4.772 4.120 -0.166 0.000 0.310 384 V C -1.864 174.167 176.094 -0.105 0.000 1.181 384 V CA -1.187 60.985 62.300 -0.213 0.000 1.047 384 V CB 2.399 33.992 31.823 -0.383 0.000 1.068 384 V HN 0.584 nan 8.190 nan 0.000 0.441 385 W N 2.073 123.271 121.300 -0.170 0.000 2.739 385 W HA 0.812 5.370 4.660 -0.170 0.000 0.331 385 W C -0.245 176.247 176.519 -0.046 0.000 1.049 385 W CA 0.163 57.484 57.345 -0.040 0.000 1.234 385 W CB 2.110 31.619 29.460 0.081 0.000 1.404 385 W HN 1.066 nan 8.180 nan 0.000 0.477 386 S N 3.411 118.764 115.700 -0.577 0.000 2.648 386 S HA 0.889 5.259 4.470 -0.166 0.000 0.305 386 S C -0.692 173.375 174.600 -0.887 0.000 1.094 386 S CA -0.743 57.158 58.200 -0.498 0.000 0.983 386 S CB 2.071 65.194 63.200 -0.129 0.000 1.101 386 S HN 0.597 nan 8.310 nan 0.000 0.514 387 T N 0.060 114.317 114.554 -0.495 0.000 2.889 387 T HA 0.657 4.907 4.350 -0.166 0.000 0.315 387 T C -0.690 173.832 174.700 -0.297 0.000 1.291 387 T CA -0.295 61.535 62.100 -0.449 0.000 1.028 387 T CB 1.264 69.894 68.868 -0.397 0.000 1.235 387 T HN 1.201 nan 8.240 nan 0.000 0.491 388 S N 2.280 117.814 115.700 -0.276 0.000 2.786 388 S HA 0.879 5.250 4.470 -0.166 0.000 0.307 388 S C -0.868 173.470 174.600 -0.438 0.000 1.121 388 S CA -0.645 57.446 58.200 -0.182 0.000 0.975 388 S CB 1.019 64.218 63.200 -0.001 0.000 1.220 388 S HN 0.876 nan 8.310 nan 0.000 0.550 389 H N -1.428 117.670 119.070 0.047 0.000 2.907 389 H HA 0.575 5.031 4.556 -0.167 0.000 0.361 389 H C 0.147 175.500 175.328 0.041 0.000 1.194 389 H CA -0.855 55.224 56.048 0.052 0.000 1.152 389 H CB 1.160 30.945 29.762 0.038 0.000 1.867 389 H HN 0.394 nan 8.280 nan 0.000 0.561 390 L N -0.199 121.118 121.223 0.158 0.000 2.425 390 L HA 0.203 4.443 4.340 -0.166 0.000 0.215 390 L C 2.226 179.136 176.870 0.066 0.000 1.065 390 L CA 0.928 55.811 54.840 0.072 0.000 0.842 390 L CB 0.076 42.138 42.059 0.006 0.000 1.033 390 L HN 0.876 nan 8.230 nan 0.000 0.474 391 G N -0.185 108.664 108.800 0.081 0.000 2.464 391 G HA2 -0.094 3.767 3.960 -0.166 0.000 0.217 391 G HA3 -0.094 3.767 3.960 -0.166 0.000 0.217 391 G C 0.043 174.956 174.900 0.021 0.000 1.138 391 G CA 0.804 45.924 45.100 0.033 0.000 0.793 391 G HN 0.493 nan 8.290 nan 0.000 0.539 392 D N -3.265 117.159 120.400 0.040 0.000 2.752 392 D HA 0.437 4.978 4.640 -0.166 0.000 0.313 392 D C 0.778 177.111 176.300 0.055 0.000 1.225 392 D CA -0.137 53.870 54.000 0.012 0.000 0.976 392 D CB 0.610 41.377 40.800 -0.054 0.000 1.443 392 D HN -0.083 nan 8.370 nan 0.000 0.515 393 G N -0.996 107.830 108.800 0.044 0.000 3.284 393 G HA2 0.296 4.157 3.960 -0.166 0.000 0.236 393 G HA3 0.296 4.157 3.960 -0.166 0.000 0.236 393 G C 0.348 175.308 174.900 0.101 0.000 1.158 393 G CA 0.277 45.422 45.100 0.075 0.000 0.774 393 G HN 0.616 nan 8.290 nan 0.000 0.545 394 S N -0.275 115.473 115.700 0.080 0.000 2.645 394 S HA 0.686 5.056 4.470 -0.166 0.000 0.266 394 S C -0.387 174.351 174.600 0.230 0.000 1.258 394 S CA -0.498 57.758 58.200 0.094 0.000 0.990 394 S CB 1.716 64.894 63.200 -0.036 0.000 0.967 394 S HN 0.048 nan 8.310 nan 0.000 0.556 395 I N 1.308 121.970 120.570 0.153 0.000 2.531 395 I HA 0.226 4.296 4.170 -0.166 0.000 0.283 395 I C -0.578 175.590 176.117 0.085 0.000 1.083 395 I CA -0.246 61.116 61.300 0.104 0.000 1.071 395 I CB 2.055 40.025 38.000 -0.049 0.000 1.210 395 I HN 0.572 nan 8.210 nan 0.000 0.450 396 S N 6.769 122.558 115.700 0.149 0.000 2.523 396 S HA 0.557 4.928 4.470 -0.166 0.000 0.275 396 S C -0.207 174.402 174.600 0.014 0.000 1.281 396 S CA -0.451 57.808 58.200 0.098 0.000 1.050 396 S CB 0.663 63.971 63.200 0.180 0.000 0.937 396 S HN 0.346 nan 8.310 nan 0.000 0.492 397 L N 4.405 125.612 121.223 -0.026 0.000 2.305 397 L HA 0.564 4.805 4.340 -0.166 0.000 0.284 397 L C -0.649 176.167 176.870 -0.089 0.000 1.013 397 L CA -0.372 54.415 54.840 -0.088 0.000 0.819 397 L CB 0.871 42.851 42.059 -0.131 0.000 1.227 397 L HN 0.503 nan 8.230 nan 0.000 0.417 398 I N 2.337 122.907 120.570 0.000 0.000 2.406 398 I HA 0.357 4.428 4.170 -0.166 0.000 0.290 398 I C 0.820 176.928 176.117 -0.015 0.000 0.999 398 I CA -0.520 60.809 61.300 0.048 0.000 1.124 398 I CB 1.987 40.131 38.000 0.240 0.000 1.289 398 I HN 0.609 nan 8.210 nan 0.000 0.441 399 G N 2.671 111.402 108.800 -0.114 0.000 2.398 399 G HA2 0.330 4.191 3.960 -0.166 0.000 0.246 399 G HA3 0.330 4.191 3.960 -0.166 0.000 0.246 399 G C 0.577 175.292 174.900 -0.308 0.000 1.289 399 G CA -0.070 44.916 45.100 -0.190 0.000 0.869 399 G HN 0.742 nan 8.290 nan 0.000 0.543 400 T N -1.367 113.000 114.554 -0.312 0.000 3.288 400 T HA 0.194 4.445 4.350 -0.166 0.000 0.293 400 T C -0.133 174.300 174.700 -0.446 0.000 1.008 400 T CA -0.367 61.472 62.100 -0.435 0.000 0.929 400 T CB 0.599 69.491 68.868 0.040 0.000 1.152 400 T HN 0.346 nan 8.240 nan 0.000 0.517 401 D N 1.946 122.105 120.400 -0.401 0.000 2.458 401 D HA 0.408 4.948 4.640 -0.166 0.000 0.258 401 D C -1.906 174.272 176.300 -0.203 0.000 1.134 401 D CA -2.470 51.414 54.000 -0.192 0.000 0.915 401 D CB 1.843 42.623 40.800 -0.034 0.000 1.028 401 D HN 0.018 nan 8.370 nan 0.000 0.508 402 P HA -0.108 nan 4.420 nan 0.000 0.217 402 P C 1.034 178.313 177.300 -0.035 0.000 1.150 402 P CA 1.158 64.162 63.100 -0.160 0.000 0.832 402 P CB 0.535 32.231 31.700 -0.008 0.000 0.787 403 K N -0.542 119.869 120.400 0.019 0.000 1.965 403 K HA -0.059 4.162 4.320 -0.166 0.000 0.214 403 K C 1.651 178.255 176.600 0.006 0.000 1.042 403 K CA 1.442 57.747 56.287 0.029 0.000 0.950 403 K CB -0.543 31.989 32.500 0.053 0.000 0.733 403 K HN 0.062 nan 8.250 nan 0.000 0.441 404 N N 0.435 119.159 118.700 0.040 0.000 2.463 404 N HA -0.043 4.598 4.740 -0.166 0.000 0.181 404 N C -0.140 175.269 175.510 -0.168 0.000 1.078 404 N CA 0.830 53.869 53.050 -0.019 0.000 0.902 404 N CB 0.302 38.820 38.487 0.052 0.000 0.970 404 N HN 0.289 nan 8.380 nan 0.000 0.451 405 H N -1.050 117.990 119.070 -0.049 0.000 2.712 405 H HA 0.183 4.639 4.556 -0.167 0.000 0.226 405 H C -1.768 173.472 175.328 -0.146 0.000 1.422 405 H CA -1.061 54.957 56.048 -0.050 0.000 1.270 405 H CB 1.105 30.913 29.762 0.077 0.000 1.891 405 H HN 0.039 nan 8.280 nan 0.000 0.518 406 P HA -0.213 nan 4.420 nan 0.000 0.225 406 P C 1.279 178.470 177.300 -0.181 0.000 1.148 406 P CA 1.031 64.048 63.100 -0.139 0.000 0.779 406 P CB 0.577 32.218 31.700 -0.097 0.000 0.780 407 Q N -0.781 118.858 119.800 -0.269 0.000 2.311 407 Q HA -0.131 4.110 4.340 -0.166 0.000 0.203 407 Q C 1.002 176.790 176.000 -0.354 0.000 0.954 407 Q CA 1.410 56.991 55.803 -0.370 0.000 0.885 407 Q CB -0.872 27.531 28.738 -0.558 0.000 0.963 407 Q HN 0.293 nan 8.270 nan 0.000 0.471 408 Y N 0.790 121.056 120.300 -0.057 0.000 2.444 408 Y HA 0.502 5.034 4.550 -0.031 0.000 0.249 408 Y C 1.044 176.794 175.900 -0.249 0.000 1.134 408 Y CA -0.802 57.233 58.100 -0.110 0.000 1.261 408 Y CB 0.022 38.454 38.460 -0.046 0.000 1.143 408 Y HN 0.111 nan 8.280 nan 0.000 0.523 409 A N -0.155 122.507 122.820 -0.263 0.000 2.524 409 A HA 0.154 4.374 4.320 -0.166 0.000 0.250 409 A C -0.018 177.187 177.584 -0.633 0.000 1.078 409 A CA -0.093 51.487 52.037 -0.762 0.000 0.761 409 A CB -0.995 17.421 19.000 -0.972 0.000 1.012 409 A HN 0.727 nan 8.150 nan 0.000 0.500 410 W N 0.325 121.592 121.300 -0.054 0.000 4.141 410 W HA -0.211 4.376 4.660 -0.122 0.000 0.336 410 W C 0.244 176.746 176.519 -0.028 0.000 1.258 410 W CA 0.693 58.004 57.345 -0.057 0.000 0.747 410 W CB -1.612 27.806 29.460 -0.069 0.000 2.338 410 W HN 0.662 nan 8.180 nan 0.000 1.410 411 K N 1.110 121.551 120.400 0.070 0.000 2.270 411 K HA 0.290 4.510 4.320 -0.166 0.000 0.255 411 K C 0.322 176.914 176.600 -0.014 0.000 0.936 411 K CA -1.229 55.080 56.287 0.037 0.000 0.809 411 K CB 1.561 34.074 32.500 0.021 0.000 1.131 411 K HN -0.154 nan 8.250 nan 0.000 0.427 412 K N 3.772 124.168 120.400 -0.007 0.000 2.054 412 K HA 0.008 4.229 4.320 -0.166 0.000 0.242 412 K C 0.797 177.305 176.600 -0.154 0.000 1.157 412 K CA 0.015 56.276 56.287 -0.045 0.000 1.079 412 K CB 0.066 32.566 32.500 -0.001 0.000 1.331 412 K HN 0.438 nan 8.250 nan 0.000 0.317 413 V N 2.645 122.387 119.914 -0.287 0.000 2.332 413 V HA -0.199 3.822 4.120 -0.166 0.000 0.248 413 V C 0.854 176.512 176.094 -0.727 0.000 1.055 413 V CA 2.156 64.078 62.300 -0.630 0.000 1.038 413 V CB -0.152 31.140 31.823 -0.885 0.000 0.651 413 V HN 0.843 nan 8.190 nan 0.000 0.450 414 A N -1.503 121.046 122.820 -0.452 0.000 2.557 414 A HA 0.761 4.982 4.320 -0.166 0.000 0.292 414 A C -0.934 176.591 177.584 -0.099 0.000 1.139 414 A CA -0.521 51.366 52.037 -0.251 0.000 0.665 414 A CB 1.711 20.581 19.000 -0.216 0.000 1.285 414 A HN 0.206 nan 8.150 nan 0.000 0.433 415 E N -0.137 120.050 120.200 -0.021 0.000 2.321 415 E HA 0.637 4.888 4.350 -0.166 0.000 0.278 415 E C -1.880 174.743 176.600 0.037 0.000 0.902 415 E CA -0.438 55.968 56.400 0.010 0.000 0.758 415 E CB 1.703 31.411 29.700 0.013 0.000 1.213 415 E HN 0.600 nan 8.360 nan 0.000 0.426 416 L N 2.442 123.673 121.223 0.013 0.000 2.319 416 L HA 0.516 4.757 4.340 -0.166 0.000 0.267 416 L C -0.567 176.363 176.870 0.099 0.000 1.011 416 L CA -1.098 53.746 54.840 0.007 0.000 0.818 416 L CB 1.869 43.745 42.059 -0.305 0.000 1.316 416 L HN 0.416 nan 8.230 nan 0.000 0.432 417 Q N 1.059 121.020 119.800 0.267 0.000 2.331 417 Q HA 0.524 4.765 4.340 -0.166 0.000 0.267 417 Q C -0.110 176.173 176.000 0.471 0.000 1.006 417 Q CA -0.367 55.612 55.803 0.294 0.000 0.818 417 Q CB 2.269 31.153 28.738 0.243 0.000 1.276 417 Q HN 0.818 nan 8.270 nan 0.000 0.450 418 G N 0.608 109.571 108.800 0.272 0.000 2.671 418 G HA2 0.177 4.038 3.960 -0.166 0.000 0.275 418 G HA3 0.177 4.038 3.960 -0.166 0.000 0.275 418 G C 0.458 175.291 174.900 -0.112 0.000 1.368 418 G CA -0.276 44.829 45.100 0.009 0.000 1.044 418 G HN 0.540 nan 8.290 nan 0.000 0.543 419 Q N -0.678 118.922 119.800 -0.334 0.000 2.291 419 Q HA 0.200 4.441 4.340 -0.166 0.000 0.206 419 Q C 1.119 177.119 176.000 -0.000 0.000 0.976 419 Q CA 1.007 56.737 55.803 -0.122 0.000 0.875 419 Q CB 0.024 28.665 28.738 -0.162 0.000 0.927 419 Q HN 0.754 nan 8.270 nan 0.000 0.450 420 G N -1.074 107.729 108.800 0.006 0.000 2.352 420 G HA2 0.262 4.123 3.960 -0.166 0.000 0.283 420 G HA3 0.262 4.123 3.960 -0.166 0.000 0.283 420 G C -0.690 174.234 174.900 0.040 0.000 1.308 420 G CA -0.733 44.385 45.100 0.031 0.000 0.892 420 G HN 0.222 nan 8.290 nan 0.000 0.504 421 G N -1.884 106.942 108.800 0.043 0.000 2.535 421 G HA2 0.605 4.465 3.960 -0.166 0.000 0.282 421 G HA3 0.605 4.465 3.960 -0.166 0.000 0.282 421 G C 1.337 176.276 174.900 0.064 0.000 1.350 421 G CA 1.139 46.273 45.100 0.058 0.000 1.039 421 G HN 2.473 nan 8.290 nan 0.000 0.509 422 G N -1.863 106.984 108.800 0.080 0.000 2.143 422 G HA2 -0.192 3.669 3.960 -0.166 0.000 0.249 422 G HA3 -0.192 3.669 3.960 -0.166 0.000 0.249 422 G C 0.644 175.617 174.900 0.122 0.000 0.981 422 G CA 0.810 45.983 45.100 0.121 0.000 0.665 422 G HN 1.249 nan 8.290 nan 0.000 0.528 423 S N -1.068 114.682 115.700 0.084 0.000 2.585 423 S HA 0.610 4.981 4.470 -0.166 0.000 0.273 423 S C 1.109 175.710 174.600 0.003 0.000 1.339 423 S CA 0.303 58.546 58.200 0.071 0.000 1.028 423 S CB 1.133 64.381 63.200 0.080 0.000 0.906 423 S HN 0.567 nan 8.310 nan 0.000 0.528 424 L N 2.859 124.074 121.223 -0.013 0.000 2.815 424 L HA 0.588 4.829 4.340 -0.166 0.000 0.241 424 L C -1.085 175.514 176.870 -0.452 0.000 1.047 424 L CA 0.728 55.381 54.840 -0.311 0.000 0.939 424 L CB 0.285 42.206 42.059 -0.231 0.000 1.490 424 L HN 0.666 nan 8.230 nan 0.000 0.510 425 F N -0.496 119.569 119.950 0.191 0.000 2.581 425 F HA 0.507 4.934 4.527 -0.166 0.000 0.311 425 F C -0.408 175.478 175.800 0.143 0.000 1.113 425 F CA -0.736 57.362 58.000 0.164 0.000 0.935 425 F CB 1.996 41.079 39.000 0.138 0.000 1.232 425 F HN -0.332 nan 8.300 nan 0.000 0.445 426 I N 2.801 123.540 120.570 0.282 0.000 2.603 426 I HA 0.665 4.736 4.170 -0.166 0.000 0.300 426 I C -1.318 174.962 176.117 0.271 0.000 1.017 426 I CA -0.716 60.722 61.300 0.230 0.000 1.098 426 I CB 1.801 39.854 38.000 0.088 0.000 1.279 426 I HN 0.628 nan 8.210 nan 0.000 0.437 427 K N 3.487 124.101 120.400 0.356 0.000 2.527 427 K HA 0.671 4.891 4.320 -0.166 0.000 0.260 427 K C -1.124 175.801 176.600 0.543 0.000 0.937 427 K CA -0.401 56.138 56.287 0.420 0.000 0.826 427 K CB 2.203 34.955 32.500 0.421 0.000 1.359 427 K HN 0.669 nan 8.250 nan 0.000 0.434 428 T N 0.244 115.048 114.554 0.417 0.000 2.665 428 T HA 0.462 4.713 4.350 -0.166 0.000 0.303 428 T C -2.213 172.360 174.700 -0.212 0.000 1.334 428 T CA -0.451 61.805 62.100 0.260 0.000 1.011 428 T CB 0.750 69.751 68.868 0.223 0.000 1.573 428 T HN 0.582 nan 8.240 nan 0.000 0.492 429 H N -0.157 118.694 119.070 -0.365 0.000 3.079 429 H HA 0.331 4.789 4.556 -0.165 0.000 0.356 429 H C -2.482 172.778 175.328 -0.114 0.000 1.221 429 H CA -1.220 54.586 56.048 -0.403 0.000 1.185 429 H CB 2.303 31.536 29.762 -0.882 0.000 1.882 429 H HN 0.331 nan 8.280 nan 0.000 0.543 430 P HA -0.142 nan 4.420 nan 0.000 0.216 430 P C 0.940 178.320 177.300 0.132 0.000 1.150 430 P CA 1.395 64.467 63.100 -0.046 0.000 0.843 430 P CB 0.417 32.017 31.700 -0.167 0.000 0.787 431 K N -1.110 119.509 120.400 0.365 0.000 2.393 431 K HA 0.149 4.370 4.320 -0.166 0.000 0.193 431 K C 1.025 177.749 176.600 0.206 0.000 1.026 431 K CA 0.289 56.730 56.287 0.256 0.000 1.064 431 K CB -0.041 32.610 32.500 0.252 0.000 0.833 431 K HN 0.110 nan 8.250 nan 0.000 0.521 432 S N 0.782 116.624 115.700 0.238 0.000 2.654 432 S HA 0.220 4.590 4.470 -0.166 0.000 0.283 432 S C 0.671 175.350 174.600 0.132 0.000 1.180 432 S CA -0.504 57.847 58.200 0.252 0.000 1.021 432 S CB 1.196 64.646 63.200 0.417 0.000 1.018 432 S HN 0.209 nan 8.310 nan 0.000 0.532 433 S N 1.718 117.438 115.700 0.034 0.000 2.754 433 S HA 0.381 4.752 4.470 -0.166 0.000 0.247 433 S C -0.359 174.051 174.600 -0.318 0.000 1.031 433 S CA -0.486 57.623 58.200 -0.153 0.000 1.014 433 S CB -0.426 62.648 63.200 -0.211 0.000 0.918 433 S HN 0.785 nan 8.310 nan 0.000 0.519 434 H N 0.198 119.324 119.070 0.093 0.000 2.731 434 H HA 0.751 5.208 4.556 -0.165 0.000 0.368 434 H C -1.313 174.030 175.328 0.025 0.000 1.168 434 H CA -0.900 55.149 56.048 0.002 0.000 1.181 434 H CB 1.753 31.480 29.762 -0.059 0.000 1.743 434 H HN 0.199 nan 8.280 nan 0.000 0.547 435 L N 2.785 124.044 121.223 0.060 0.000 2.406 435 L HA 0.358 4.599 4.340 -0.166 0.000 0.270 435 L C -1.821 175.139 176.870 0.150 0.000 0.982 435 L CA -0.467 54.454 54.840 0.135 0.000 0.843 435 L CB 0.223 42.283 42.059 0.002 0.000 1.225 435 L HN 0.532 nan 8.230 nan 0.000 0.412 436 Y N 3.971 124.477 120.300 0.343 0.000 2.387 436 Y HA 0.697 5.147 4.550 -0.166 0.000 0.330 436 Y C 0.061 176.141 175.900 0.300 0.000 1.133 436 Y CA -0.585 57.713 58.100 0.330 0.000 1.152 436 Y CB 1.996 40.666 38.460 0.350 0.000 1.215 436 Y HN 0.412 nan 8.280 nan 0.000 0.466 437 V N 2.455 122.618 119.914 0.416 0.000 2.655 437 V HA 0.495 4.516 4.120 -0.166 0.000 0.301 437 V C -1.210 175.026 176.094 0.235 0.000 1.082 437 V CA -0.774 61.709 62.300 0.304 0.000 0.899 437 V CB 1.203 33.176 31.823 0.250 0.000 1.014 437 V HN 0.837 nan 8.190 nan 0.000 0.429 438 D N 3.622 124.175 120.400 0.255 0.000 2.433 438 D HA 0.505 5.046 4.640 -0.166 0.000 0.255 438 D C 0.347 176.720 176.300 0.121 0.000 1.226 438 D CA 0.092 54.209 54.000 0.195 0.000 1.015 438 D CB 1.681 42.638 40.800 0.262 0.000 1.091 438 D HN 0.685 nan 8.370 nan 0.000 0.527 439 T N -1.483 113.115 114.554 0.072 0.000 4.047 439 T HA 0.163 4.414 4.350 -0.166 0.000 0.286 439 T C 0.711 175.417 174.700 0.009 0.000 0.945 439 T CA -0.078 62.048 62.100 0.043 0.000 1.079 439 T CB -0.960 67.914 68.868 0.009 0.000 1.094 439 T HN 0.353 nan 8.240 nan 0.000 0.492 440 T N 0.967 115.517 114.554 -0.005 0.000 2.684 440 T HA -0.139 4.112 4.350 -0.166 0.000 0.267 440 T C 0.742 175.205 174.700 -0.396 0.000 1.032 440 T CA 1.769 63.757 62.100 -0.187 0.000 1.155 440 T CB -0.354 68.397 68.868 -0.195 0.000 0.857 440 T HN 0.545 nan 8.240 nan 0.000 0.457 441 F N 1.110 121.074 119.950 0.023 0.000 2.684 441 F HA 0.346 4.773 4.527 -0.166 0.000 0.298 441 F C 0.993 176.779 175.800 -0.023 0.000 1.120 441 F CA -1.124 56.870 58.000 -0.009 0.000 1.332 441 F CB -0.198 38.797 39.000 -0.009 0.000 0.986 441 F HN 0.032 nan 8.300 nan 0.000 0.524 442 N N 3.272 122.017 118.700 0.076 0.000 2.497 442 N HA 0.023 4.664 4.740 -0.166 0.000 0.268 442 N C -1.476 174.046 175.510 0.019 0.000 1.171 442 N CA -0.954 52.121 53.050 0.042 0.000 0.948 442 N CB 1.314 39.808 38.487 0.011 0.000 1.069 442 N HN -0.013 nan 8.380 nan 0.000 0.460 443 P HA -0.081 nan 4.420 nan 0.000 0.228 443 P C -0.209 177.080 177.300 -0.018 0.000 1.151 443 P CA 0.802 63.901 63.100 -0.002 0.000 0.770 443 P CB 0.200 31.898 31.700 -0.005 0.000 0.786 444 D N -0.739 119.650 120.400 -0.019 0.000 2.249 444 D HA 0.381 4.921 4.640 -0.166 0.000 0.246 444 D C 1.369 177.644 176.300 -0.042 0.000 1.114 444 D CA -0.323 53.660 54.000 -0.028 0.000 0.854 444 D CB 1.229 42.015 40.800 -0.023 0.000 1.132 444 D HN -0.146 nan 8.370 nan 0.000 0.461 445 A N 4.680 127.471 122.820 -0.048 0.000 1.865 445 A HA -0.195 4.025 4.320 -0.166 0.000 0.217 445 A C 2.100 179.642 177.584 -0.068 0.000 1.191 445 A CA 1.421 53.422 52.037 -0.062 0.000 0.623 445 A CB -0.444 18.521 19.000 -0.058 0.000 0.826 445 A HN 0.723 nan 8.150 nan 0.000 0.444 446 R N -0.449 120.014 120.500 -0.062 0.000 2.096 446 R HA -0.078 4.163 4.340 -0.166 0.000 0.235 446 R C 1.952 178.205 176.300 -0.078 0.000 1.127 446 R CA 1.681 57.737 56.100 -0.073 0.000 0.968 446 R CB -0.359 29.904 30.300 -0.063 0.000 0.861 446 R HN 0.591 nan 8.270 nan 0.000 0.440 447 I N 0.480 121.014 120.570 -0.061 0.000 2.252 447 I HA -0.231 3.839 4.170 -0.166 0.000 0.245 447 I C 2.240 178.316 176.117 -0.068 0.000 1.102 447 I CA 1.464 62.728 61.300 -0.059 0.000 1.385 447 I CB -0.229 37.749 38.000 -0.036 0.000 1.064 447 I HN 0.299 nan 8.210 nan 0.000 0.414 448 S N -0.106 115.553 115.700 -0.069 0.000 2.481 448 S HA -0.147 4.223 4.470 -0.166 0.000 0.231 448 S C 1.615 176.160 174.600 -0.093 0.000 0.996 448 S CA 0.599 58.751 58.200 -0.081 0.000 0.942 448 S CB -0.272 62.868 63.200 -0.100 0.000 0.768 448 S HN 0.519 nan 8.310 nan 0.000 0.520 449 Q N 1.375 121.114 119.800 -0.102 0.000 2.246 449 Q HA 0.276 4.517 4.340 -0.166 0.000 0.202 449 Q C 0.049 175.955 176.000 -0.158 0.000 0.883 449 Q CA -0.063 55.670 55.803 -0.115 0.000 0.952 449 Q CB 0.560 29.232 28.738 -0.111 0.000 1.078 449 Q HN 0.743 nan 8.270 nan 0.000 0.493 450 S N -1.137 114.469 115.700 -0.156 0.000 2.651 450 S HA 0.769 5.140 4.470 -0.166 0.000 0.279 450 S C -0.557 173.944 174.600 -0.165 0.000 1.148 450 S CA -0.889 57.184 58.200 -0.212 0.000 0.837 450 S CB 1.876 64.952 63.200 -0.208 0.000 1.138 450 S HN 0.064 nan 8.310 nan 0.000 0.478 451 V N -2.010 117.787 119.914 -0.195 0.000 3.040 451 V HA 1.017 5.038 4.120 -0.166 0.000 0.312 451 V C -0.166 175.871 176.094 -0.094 0.000 1.115 451 V CA -0.829 61.419 62.300 -0.087 0.000 0.998 451 V CB 1.081 32.908 31.823 0.007 0.000 1.042 451 V HN 1.576 nan 8.190 nan 0.000 0.433 452 A N 2.335 125.106 122.820 -0.081 0.000 2.306 452 A HA 0.924 5.145 4.320 -0.166 0.000 0.330 452 A C -0.543 176.980 177.584 -0.101 0.000 1.146 452 A CA -0.659 51.256 52.037 -0.205 0.000 0.827 452 A CB 1.528 20.176 19.000 -0.587 0.000 1.178 452 A HN 1.647 nan 8.150 nan 0.000 0.490 453 V N 1.161 120.948 119.914 -0.211 0.000 2.638 453 V HA 0.559 4.579 4.120 -0.166 0.000 0.306 453 V C -1.185 174.768 176.094 -0.235 0.000 1.052 453 V CA -0.371 61.789 62.300 -0.234 0.000 0.885 453 V CB 1.156 32.780 31.823 -0.331 0.000 0.999 453 V HN 0.718 nan 8.190 nan 0.000 0.424 454 F N 1.327 121.255 119.950 -0.037 0.000 2.492 454 F HA 0.546 4.975 4.527 -0.162 0.000 0.327 454 F C 0.260 176.064 175.800 0.006 0.000 1.079 454 F CA -0.811 57.201 58.000 0.021 0.000 0.967 454 F CB 1.426 40.434 39.000 0.013 0.000 1.169 454 F HN 0.464 nan 8.300 nan 0.000 0.472 455 D N 2.348 122.857 120.400 0.182 0.000 2.347 455 D HA 0.227 4.768 4.640 -0.166 0.000 0.235 455 D C 0.746 177.029 176.300 -0.028 0.000 1.149 455 D CA 0.075 54.103 54.000 0.046 0.000 0.850 455 D CB 0.806 41.628 40.800 0.037 0.000 1.061 455 D HN 0.504 nan 8.370 nan 0.000 0.487 456 L N 3.099 124.238 121.223 -0.139 0.000 2.456 456 L HA -0.032 4.209 4.340 -0.166 0.000 0.224 456 L C 1.830 178.613 176.870 -0.144 0.000 1.148 456 L CA 0.718 55.431 54.840 -0.211 0.000 0.825 456 L CB -0.082 41.783 42.059 -0.324 0.000 0.937 456 L HN 0.286 nan 8.230 nan 0.000 0.450 457 K N -0.102 120.230 120.400 -0.114 0.000 2.404 457 K HA 0.056 4.277 4.320 -0.166 0.000 0.194 457 K C 0.167 176.733 176.600 -0.057 0.000 1.023 457 K CA 0.052 56.289 56.287 -0.083 0.000 1.094 457 K CB 0.155 32.609 32.500 -0.077 0.000 0.841 457 K HN 0.053 nan 8.250 nan 0.000 0.523 458 N N 0.694 119.369 118.700 -0.041 0.000 2.884 458 N HA 0.083 4.724 4.740 -0.166 0.000 0.211 458 N C -0.104 175.424 175.510 0.030 0.000 1.442 458 N CA -0.055 52.989 53.050 -0.010 0.000 0.757 458 N CB 0.037 38.523 38.487 -0.001 0.000 1.461 458 N HN -0.067 nan 8.380 nan 0.000 0.557 459 L N -0.261 120.979 121.223 0.028 0.000 2.549 459 L HA 0.026 4.266 4.340 -0.166 0.000 0.229 459 L C 0.777 177.732 176.870 0.141 0.000 1.158 459 L CA 0.726 55.626 54.840 0.099 0.000 0.842 459 L CB 0.078 42.193 42.059 0.094 0.000 0.952 459 L HN 0.356 nan 8.230 nan 0.000 0.452 460 D N 0.499 120.958 120.400 0.098 0.000 2.289 460 D HA 0.041 4.582 4.640 -0.166 0.000 0.207 460 D C 1.105 177.457 176.300 0.087 0.000 0.966 460 D CA 0.392 54.449 54.000 0.095 0.000 0.868 460 D CB 0.229 41.067 40.800 0.063 0.000 0.943 460 D HN 0.225 nan 8.370 nan 0.000 0.514 461 A N 1.178 124.043 122.820 0.075 0.000 2.388 461 A HA 0.161 4.382 4.320 -0.166 0.000 0.257 461 A C 0.617 178.232 177.584 0.052 0.000 1.095 461 A CA -0.292 51.770 52.037 0.041 0.000 0.791 461 A CB 0.658 19.671 19.000 0.021 0.000 1.029 461 A HN -0.056 nan 8.150 nan 0.000 0.489 462 K N 1.093 121.468 120.400 -0.042 0.000 2.276 462 K HA 0.244 4.464 4.320 -0.166 0.000 0.259 462 K C -0.309 176.112 176.600 -0.297 0.000 1.001 462 K CA -0.231 55.958 56.287 -0.164 0.000 0.927 462 K CB 0.186 32.500 32.500 -0.310 0.000 0.969 462 K HN 0.692 nan 8.250 nan 0.000 0.490 463 Y N 0.132 120.194 120.300 -0.396 0.000 2.426 463 Y HA 0.126 4.576 4.550 -0.167 0.000 0.344 463 Y C -0.062 175.622 175.900 -0.360 0.000 1.256 463 Y CA -0.572 57.123 58.100 -0.674 0.000 1.451 463 Y CB 0.292 37.986 38.460 -1.276 0.000 1.342 463 Y HN 0.430 nan 8.280 nan 0.000 0.600 464 Q N 1.019 120.756 119.800 -0.105 0.000 2.226 464 Q HA 0.645 4.886 4.340 -0.166 0.000 0.256 464 Q C -1.395 174.616 176.000 0.018 0.000 0.962 464 Q CA -1.268 54.493 55.803 -0.069 0.000 0.887 464 Q CB 2.500 31.191 28.738 -0.078 0.000 1.282 464 Q HN 0.653 nan 8.270 nan 0.000 0.449 465 V N 3.067 122.972 119.914 -0.016 0.000 2.357 465 V HA 0.246 4.266 4.120 -0.166 0.000 0.284 465 V C -0.826 175.156 176.094 -0.187 0.000 1.018 465 V CA -0.732 61.531 62.300 -0.062 0.000 0.841 465 V CB 1.145 32.949 31.823 -0.032 0.000 0.991 465 V HN 0.529 nan 8.190 nan 0.000 0.437 466 L N 8.536 129.598 121.223 -0.269 0.000 2.264 466 L HA 0.460 4.700 4.340 -0.166 0.000 0.289 466 L C -1.894 174.556 176.870 -0.699 0.000 1.044 466 L CA -1.978 52.554 54.840 -0.514 0.000 0.807 466 L CB 1.373 43.185 42.059 -0.412 0.000 1.192 466 L HN 0.428 nan 8.230 nan 0.000 0.425 467 P HA 0.109 nan 4.420 nan 0.000 0.238 467 P C 0.910 177.628 177.300 -0.969 0.000 1.794 467 P CA -0.262 62.354 63.100 -0.808 0.000 1.088 467 P CB 0.338 31.624 31.700 -0.691 0.000 1.923 468 I N 2.088 122.256 120.570 -0.669 0.000 2.127 468 I HA -0.230 3.841 4.170 -0.166 0.000 0.241 468 I C 2.391 178.411 176.117 -0.161 0.000 1.075 468 I CA 1.678 62.745 61.300 -0.387 0.000 1.334 468 I CB -1.970 35.778 38.000 -0.419 0.000 1.040 468 I HN 0.175 nan 8.210 nan 0.000 0.405 469 A N 0.285 123.007 122.820 -0.164 0.000 1.933 469 A HA -0.241 3.979 4.320 -0.166 0.000 0.218 469 A C 2.379 179.930 177.584 -0.055 0.000 1.175 469 A CA 1.808 53.796 52.037 -0.081 0.000 0.628 469 A CB -0.713 18.235 19.000 -0.086 0.000 0.814 469 A HN 0.556 nan 8.150 nan 0.000 0.444 470 E N -1.331 118.803 120.200 -0.110 0.000 2.106 470 E HA -0.214 4.037 4.350 -0.166 0.000 0.192 470 E C 1.692 178.342 176.600 0.083 0.000 0.984 470 E CA 1.163 57.529 56.400 -0.057 0.000 0.806 470 E CB -0.203 29.420 29.700 -0.128 0.000 0.750 470 E HN 0.755 nan 8.360 nan 0.000 0.458 471 W N 0.522 121.774 121.300 -0.080 0.000 2.374 471 W HA 0.016 4.577 4.660 -0.166 0.000 0.288 471 W C 2.376 178.850 176.519 -0.075 0.000 1.218 471 W CA 1.035 58.331 57.345 -0.082 0.000 1.245 471 W CB -0.933 28.465 29.460 -0.103 0.000 1.126 471 W HN 0.219 nan 8.180 nan 0.000 0.545 472 A N -0.139 122.779 122.820 0.163 0.000 1.969 472 A HA -0.162 4.059 4.320 -0.166 0.000 0.218 472 A C 0.726 178.335 177.584 0.042 0.000 1.169 472 A CA 1.513 53.593 52.037 0.071 0.000 0.635 472 A CB -0.692 18.335 19.000 0.045 0.000 0.810 472 A HN 0.185 nan 8.150 nan 0.000 0.445 473 D N -2.057 118.369 120.400 0.044 0.000 2.956 473 D HA -0.129 4.412 4.640 -0.166 0.000 0.240 473 D C 0.174 176.481 176.300 0.011 0.000 1.141 473 D CA 0.716 54.730 54.000 0.024 0.000 0.820 473 D CB -1.428 39.385 40.800 0.021 0.000 0.988 473 D HN 0.408 nan 8.370 nan 0.000 0.417 474 L N 0.275 121.502 121.223 0.007 0.000 2.672 474 L HA 0.444 4.685 4.340 -0.166 0.000 0.236 474 L C 1.996 178.865 176.870 -0.001 0.000 1.092 474 L CA 0.325 55.168 54.840 0.004 0.000 0.887 474 L CB 0.114 42.177 42.059 0.005 0.000 1.168 474 L HN 0.599 nan 8.230 nan 0.000 0.502 475 G N 1.459 110.256 108.800 -0.005 0.000 2.488 475 G HA2 -0.247 3.613 3.960 -0.166 0.000 0.237 475 G HA3 -0.247 3.613 3.960 -0.166 0.000 0.237 475 G C -0.160 174.731 174.900 -0.015 0.000 1.209 475 G CA 0.022 45.117 45.100 -0.009 0.000 0.929 475 G HN 0.420 nan 8.290 nan 0.000 0.578 476 E N 0.651 120.843 120.200 -0.014 0.000 2.409 476 E HA 0.499 4.749 4.350 -0.166 0.000 0.257 476 E C 0.519 177.104 176.600 -0.026 0.000 1.150 476 E CA -0.028 56.360 56.400 -0.020 0.000 0.942 476 E CB 0.990 30.680 29.700 -0.017 0.000 0.979 476 E HN 2.508 nan 8.360 nan 0.000 0.447 477 G N -0.294 108.484 108.800 -0.036 0.000 2.459 477 G HA2 0.132 3.993 3.960 -0.166 0.000 0.685 477 G HA3 0.132 3.993 3.960 -0.166 0.000 0.685 477 G C 0.307 175.165 174.900 -0.070 0.000 1.303 477 G CA -0.162 44.908 45.100 -0.050 0.000 0.907 477 G HN 0.794 nan 8.290 nan 0.000 0.632 478 A N 0.418 123.178 122.820 -0.099 0.000 1.940 478 A HA 0.180 4.401 4.320 -0.166 0.000 0.219 478 A C 1.665 179.174 177.584 -0.126 0.000 1.176 478 A CA 2.383 54.344 52.037 -0.127 0.000 0.631 478 A CB -0.655 18.235 19.000 -0.184 0.000 0.814 478 A HN 1.807 nan 8.150 nan 0.000 0.446 479 K N -0.793 119.538 120.400 -0.116 0.000 3.156 479 K HA -0.188 4.033 4.320 -0.166 0.000 0.266 479 K C -0.682 175.864 176.600 -0.091 0.000 0.966 479 K CA 0.658 56.896 56.287 -0.081 0.000 0.719 479 K CB -1.284 31.182 32.500 -0.057 0.000 1.333 479 K HN 0.625 nan 8.250 nan 0.000 0.468 480 R N 0.704 121.115 120.500 -0.148 0.000 2.421 480 R HA 0.147 4.388 4.340 -0.166 0.000 0.305 480 R C 0.364 176.663 176.300 -0.002 0.000 1.039 480 R CA -0.250 55.762 56.100 -0.147 0.000 1.003 480 R CB 0.706 30.807 30.300 -0.332 0.000 0.959 480 R HN -0.031 nan 8.270 nan 0.000 0.427 481 V N 4.607 124.520 119.914 -0.001 0.000 2.509 481 V HA 0.345 4.365 4.120 -0.166 0.000 0.284 481 V C 0.003 176.171 176.094 0.124 0.000 1.047 481 V CA -0.272 62.069 62.300 0.068 0.000 0.952 481 V CB 1.658 33.484 31.823 0.005 0.000 0.988 481 V HN 0.486 nan 8.190 nan 0.000 0.469 482 V N 5.041 125.063 119.914 0.179 0.000 3.012 482 V HA 0.503 4.524 4.120 -0.166 0.000 0.307 482 V C -0.478 175.665 176.094 0.082 0.000 1.166 482 V CA -0.456 61.955 62.300 0.186 0.000 0.974 482 V CB 1.891 33.839 31.823 0.209 0.000 1.040 482 V HN 1.058 nan 8.190 nan 0.000 0.428 483 Q N 4.266 124.095 119.800 0.047 0.000 2.527 483 Q HA -0.118 4.122 4.340 -0.166 0.000 0.239 483 Q C -2.479 173.377 176.000 -0.240 0.000 1.336 483 Q CA 0.323 55.943 55.803 -0.305 0.000 0.764 483 Q CB -0.194 27.970 28.738 -0.957 0.000 0.859 483 Q HN 0.583 nan 8.270 nan 0.000 0.306 484 P HA 0.126 nan 4.420 nan 0.000 0.269 484 P C -0.774 176.319 177.300 -0.344 0.000 1.209 484 P CA 0.431 63.238 63.100 -0.488 0.000 0.776 484 P CB 0.878 32.422 31.700 -0.261 0.000 0.876 485 E N 1.754 121.720 120.200 -0.389 0.000 2.321 485 E HA 0.369 4.619 4.350 -0.166 0.000 0.281 485 E C -1.711 174.888 176.600 -0.002 0.000 0.910 485 E CA -0.599 55.739 56.400 -0.102 0.000 0.770 485 E CB 0.588 30.215 29.700 -0.122 0.000 1.225 485 E HN 0.193 nan 8.360 nan 0.000 0.417 486 Y N 2.397 122.708 120.300 0.018 0.000 2.374 486 Y HA 0.352 4.803 4.550 -0.164 0.000 0.322 486 Y C 1.134 177.078 175.900 0.075 0.000 1.275 486 Y CA -0.383 57.766 58.100 0.081 0.000 1.307 486 Y CB 0.803 39.323 38.460 0.100 0.000 1.282 486 Y HN 0.610 nan 8.280 nan 0.000 0.509 487 N N 0.787 119.681 118.700 0.323 0.000 2.447 487 N HA 0.107 4.748 4.740 -0.166 0.000 0.271 487 N C 0.649 176.237 175.510 0.130 0.000 1.226 487 N CA -0.574 52.621 53.050 0.243 0.000 0.980 487 N CB 0.672 39.403 38.487 0.408 0.000 1.206 487 N HN 0.702 nan 8.380 nan 0.000 0.558 488 K N 0.087 120.533 120.400 0.076 0.000 2.103 488 K HA -0.116 4.105 4.320 -0.166 0.000 0.207 488 K C 1.910 178.531 176.600 0.036 0.000 1.048 488 K CA 1.075 57.395 56.287 0.055 0.000 0.930 488 K CB 0.013 32.459 32.500 -0.090 0.000 0.716 488 K HN 0.512 nan 8.250 nan 0.000 0.444 489 R N -0.918 119.594 120.500 0.019 0.000 2.148 489 R HA -0.066 4.175 4.340 -0.166 0.000 0.227 489 R C 0.985 177.243 176.300 -0.071 0.000 1.103 489 R CA 1.152 57.255 56.100 0.005 0.000 0.983 489 R CB -0.009 30.312 30.300 0.035 0.000 0.874 489 R HN 0.546 nan 8.270 nan 0.000 0.451 490 G N 0.889 109.576 108.800 -0.188 0.000 2.143 490 G HA2 -0.272 3.589 3.960 -0.166 0.000 0.249 490 G HA3 -0.272 3.589 3.960 -0.166 0.000 0.249 490 G C 0.186 175.109 174.900 0.039 0.000 0.981 490 G CA 0.684 45.491 45.100 -0.489 0.000 0.665 490 G HN 0.620 nan 8.290 nan 0.000 0.528 491 D N -0.339 120.115 120.400 0.090 0.000 2.389 491 D HA 0.200 4.741 4.640 -0.166 0.000 0.206 491 D C 0.730 177.096 176.300 0.109 0.000 1.055 491 D CA 0.523 54.597 54.000 0.124 0.000 0.856 491 D CB 0.253 41.107 40.800 0.090 0.000 0.957 491 D HN 0.554 nan 8.370 nan 0.000 0.509 492 E N -0.103 120.166 120.200 0.115 0.000 2.212 492 E HA 0.580 4.831 4.350 -0.166 0.000 0.268 492 E C -1.188 175.401 176.600 -0.019 0.000 0.902 492 E CA -1.068 55.380 56.400 0.080 0.000 0.779 492 E CB 3.043 32.877 29.700 0.223 0.000 1.172 492 E HN -0.165 nan 8.360 nan 0.000 0.409 493 V N 2.653 122.459 119.914 -0.181 0.000 2.531 493 V HA 0.344 4.364 4.120 -0.166 0.000 0.301 493 V C -1.174 174.729 176.094 -0.318 0.000 1.034 493 V CA -0.902 61.090 62.300 -0.513 0.000 0.865 493 V CB 0.774 31.956 31.823 -1.069 0.000 0.995 493 V HN 0.610 nan 8.190 nan 0.000 0.424 494 W N 4.101 125.009 121.300 -0.653 0.000 2.516 494 W HA 0.835 5.396 4.660 -0.166 0.000 0.343 494 W C -0.615 175.441 176.519 -0.770 0.000 1.094 494 W CA -0.946 56.106 57.345 -0.488 0.000 1.250 494 W CB 0.954 30.202 29.460 -0.355 0.000 1.308 494 W HN 0.339 nan 8.180 nan 0.000 0.588 495 F N 0.388 120.377 119.950 0.064 0.000 2.613 495 F HA 0.562 4.989 4.527 -0.166 0.000 0.314 495 F C 0.102 175.913 175.800 0.018 0.000 1.075 495 F CA -1.269 56.737 58.000 0.009 0.000 0.945 495 F CB 1.639 40.633 39.000 -0.011 0.000 1.310 495 F HN -0.040 nan 8.300 nan 0.000 0.467 496 S N 0.870 116.684 115.700 0.191 0.000 2.454 496 S HA 0.611 4.982 4.470 -0.166 0.000 0.306 496 S C -0.836 173.854 174.600 0.149 0.000 1.100 496 S CA -0.718 57.555 58.200 0.122 0.000 1.087 496 S CB 1.707 64.928 63.200 0.036 0.000 1.019 496 S HN 0.335 nan 8.310 nan 0.000 0.480 497 V N 4.052 124.044 119.914 0.130 0.000 2.270 497 V HA 0.177 4.198 4.120 -0.166 0.000 0.263 497 V C -0.634 175.568 176.094 0.179 0.000 1.066 497 V CA -0.651 61.721 62.300 0.121 0.000 0.857 497 V CB -0.156 31.708 31.823 0.068 0.000 1.099 497 V HN 0.936 nan 8.190 nan 0.000 0.476 498 W N 6.228 127.515 121.300 -0.023 0.000 2.110 498 W HA 0.325 4.885 4.660 -0.166 0.000 0.450 498 W C 0.232 176.735 176.519 -0.026 0.000 0.893 498 W CA -0.798 56.532 57.345 -0.025 0.000 1.688 498 W CB -0.474 28.962 29.460 -0.040 0.000 1.779 498 W HN 0.461 nan 8.180 nan 0.000 0.300 499 N N 1.714 120.480 118.700 0.110 0.000 2.418 499 N HA 0.497 5.137 4.740 -0.166 0.000 0.283 499 N C 0.591 176.094 175.510 -0.013 0.000 1.267 499 N CA 0.159 53.196 53.050 -0.022 0.000 0.975 499 N CB 0.760 39.254 38.487 0.010 0.000 1.167 499 N HN 0.350 nan 8.380 nan 0.000 0.581 500 G N -0.489 108.291 108.800 -0.035 0.000 2.684 500 G HA2 0.078 3.938 3.960 -0.166 0.000 0.255 500 G HA3 0.078 3.938 3.960 -0.166 0.000 0.255 500 G C 0.886 175.824 174.900 0.063 0.000 1.219 500 G CA -0.041 45.060 45.100 0.002 0.000 0.901 500 G HN 0.724 nan 8.290 nan 0.000 0.548 501 K N -1.419 119.029 120.400 0.081 0.000 2.296 501 K HA 0.027 4.247 4.320 -0.166 0.000 0.200 501 K C 1.231 177.870 176.600 0.064 0.000 1.048 501 K CA 1.380 57.722 56.287 0.090 0.000 0.966 501 K CB 0.020 32.585 32.500 0.108 0.000 0.754 501 K HN 0.447 nan 8.250 nan 0.000 0.466 502 N N 0.606 119.335 118.700 0.048 0.000 2.280 502 N HA 0.046 4.686 4.740 -0.166 0.000 0.192 502 N C -0.717 174.809 175.510 0.027 0.000 1.109 502 N CA -0.264 52.807 53.050 0.036 0.000 0.855 502 N CB 0.421 38.926 38.487 0.030 0.000 0.974 502 N HN 0.181 nan 8.380 nan 0.000 0.482 503 D N -0.460 119.956 120.400 0.027 0.000 2.569 503 D HA 0.294 4.835 4.640 -0.166 0.000 0.266 503 D C -0.332 175.984 176.300 0.027 0.000 1.164 503 D CA -0.256 53.755 54.000 0.019 0.000 1.071 503 D CB 1.221 42.024 40.800 0.006 0.000 1.183 503 D HN -0.211 nan 8.370 nan 0.000 0.613 504 S N -0.125 115.588 115.700 0.021 0.000 2.457 504 S HA 0.534 4.905 4.470 -0.166 0.000 0.289 504 S C -0.184 174.435 174.600 0.033 0.000 1.163 504 S CA -0.557 57.658 58.200 0.026 0.000 1.078 504 S CB 1.075 64.285 63.200 0.017 0.000 0.987 504 S HN 0.250 nan 8.310 nan 0.000 0.482 505 S N 1.474 117.202 115.700 0.046 0.000 2.726 505 S HA 0.994 5.364 4.470 -0.166 0.000 0.308 505 S C -0.281 174.348 174.600 0.049 0.000 1.115 505 S CA -0.651 57.586 58.200 0.061 0.000 0.965 505 S CB 1.737 64.995 63.200 0.097 0.000 1.145 505 S HN 0.978 nan 8.310 nan 0.000 0.532 506 A N 0.432 123.284 122.820 0.055 0.000 2.564 506 A HA 0.729 4.950 4.320 -0.166 0.000 0.291 506 A C -2.267 175.346 177.584 0.049 0.000 1.102 506 A CA -0.705 51.355 52.037 0.039 0.000 0.660 506 A CB 0.691 19.704 19.000 0.022 0.000 1.283 506 A HN 0.619 nan 8.150 nan 0.000 0.430 507 L N 1.103 122.342 121.223 0.026 0.000 2.343 507 L HA 0.529 4.770 4.340 -0.166 0.000 0.278 507 L C -0.939 175.906 176.870 -0.042 0.000 0.996 507 L CA -0.922 53.940 54.840 0.036 0.000 0.831 507 L CB 1.636 43.736 42.059 0.068 0.000 1.232 507 L HN 0.443 nan 8.230 nan 0.000 0.413 508 V N 4.398 124.329 119.914 0.028 0.000 2.407 508 V HA 0.362 4.383 4.120 -0.166 0.000 0.278 508 V C 0.229 176.297 176.094 -0.043 0.000 1.037 508 V CA -0.506 61.797 62.300 0.004 0.000 0.900 508 V CB 2.007 33.895 31.823 0.108 0.000 0.983 508 V HN 0.412 nan 8.190 nan 0.000 0.459 509 V N 5.751 125.491 119.914 -0.290 0.000 2.547 509 V HA 0.590 4.611 4.120 -0.166 0.000 0.299 509 V C -0.138 175.832 176.094 -0.207 0.000 1.040 509 V CA -0.512 61.493 62.300 -0.490 0.000 0.913 509 V CB 2.000 33.240 31.823 -0.971 0.000 0.992 509 V HN 0.598 nan 8.190 nan 0.000 0.449 510 V N 2.081 121.944 119.914 -0.085 0.000 2.823 510 V HA 0.413 4.434 4.120 -0.166 0.000 0.312 510 V C -0.592 175.487 176.094 -0.026 0.000 1.072 510 V CA -0.735 61.568 62.300 0.005 0.000 0.937 510 V CB 2.248 34.208 31.823 0.228 0.000 1.013 510 V HN 0.894 nan 8.190 nan 0.000 0.430 511 D N 2.156 122.541 120.400 -0.024 0.000 2.352 511 D HA 0.083 4.624 4.640 -0.166 0.000 0.245 511 D C 0.754 177.095 176.300 0.069 0.000 1.224 511 D CA 0.129 54.131 54.000 0.003 0.000 0.879 511 D CB 1.366 42.154 40.800 -0.021 0.000 1.057 511 D HN 0.704 nan 8.370 nan 0.000 0.491 512 D N 3.385 123.851 120.400 0.110 0.000 2.144 512 D HA -0.177 4.364 4.640 -0.166 0.000 0.199 512 D C 1.691 178.141 176.300 0.250 0.000 0.984 512 D CA 1.191 55.322 54.000 0.219 0.000 0.834 512 D CB 0.222 41.201 40.800 0.298 0.000 0.955 512 D HN 0.395 nan 8.370 nan 0.000 0.465 513 K N -1.018 119.500 120.400 0.198 0.000 2.097 513 K HA -0.104 4.117 4.320 -0.166 0.000 0.206 513 K C 1.514 178.213 176.600 0.165 0.000 1.049 513 K CA 1.740 58.145 56.287 0.196 0.000 0.933 513 K CB -0.047 32.528 32.500 0.125 0.000 0.717 513 K HN 0.328 nan 8.250 nan 0.000 0.442 514 T N -2.566 112.046 114.554 0.097 0.000 3.003 514 T HA 0.214 4.464 4.350 -0.166 0.000 0.261 514 T C 0.848 175.575 174.700 0.044 0.000 1.003 514 T CA -0.093 62.045 62.100 0.064 0.000 0.917 514 T CB 0.037 68.922 68.868 0.029 0.000 1.084 514 T HN 0.286 nan 8.240 nan 0.000 0.522 515 L N -0.579 120.666 121.223 0.036 0.000 4.040 515 L HA -0.166 4.075 4.340 -0.166 0.000 0.410 515 L C -0.258 176.681 176.870 0.116 0.000 1.187 515 L CA 0.339 55.214 54.840 0.057 0.000 0.956 515 L CB -1.573 40.481 42.059 -0.008 0.000 2.022 515 L HN 0.225 nan 8.230 nan 0.000 0.897 516 K N 0.513 120.921 120.400 0.014 0.000 2.156 516 K HA 0.603 4.824 4.320 -0.166 0.000 0.254 516 K C -0.206 176.196 176.600 -0.329 0.000 0.950 516 K CA -0.750 55.461 56.287 -0.127 0.000 0.849 516 K CB 1.462 33.889 32.500 -0.122 0.000 1.100 516 K HN 0.070 nan 8.250 nan 0.000 0.434 517 L N 2.513 123.249 121.223 -0.812 0.000 2.525 517 L HA 0.026 4.267 4.340 -0.166 0.000 0.278 517 L C 0.756 177.355 176.870 -0.451 0.000 1.218 517 L CA 1.235 55.549 54.840 -0.877 0.000 0.878 517 L CB 0.379 41.627 42.059 -1.351 0.000 1.127 517 L HN 0.812 nan 8.230 nan 0.000 0.492 518 K N 3.126 123.325 120.400 -0.335 0.000 2.443 518 K HA 0.553 4.774 4.320 -0.166 0.000 0.200 518 K C -0.333 176.113 176.600 -0.257 0.000 1.278 518 K CA 0.449 56.581 56.287 -0.257 0.000 0.925 518 K CB 0.650 33.024 32.500 -0.210 0.000 1.225 518 K HN 0.782 nan 8.250 nan 0.000 0.514 519 A N 0.344 122.989 122.820 -0.293 0.000 2.608 519 A HA 0.557 4.778 4.320 -0.166 0.000 0.292 519 A C -1.785 175.639 177.584 -0.266 0.000 1.066 519 A CA -0.636 51.234 52.037 -0.278 0.000 0.676 519 A CB 1.987 20.789 19.000 -0.330 0.000 1.277 519 A HN -0.084 nan 8.150 nan 0.000 0.413 520 V N 1.304 121.097 119.914 -0.202 0.000 2.524 520 V HA 0.434 4.455 4.120 -0.166 0.000 0.297 520 V C -0.618 175.401 176.094 -0.125 0.000 1.035 520 V CA -0.575 61.636 62.300 -0.148 0.000 0.867 520 V CB 1.590 33.359 31.823 -0.090 0.000 1.004 520 V HN 0.759 nan 8.190 nan 0.000 0.426 521 V N 5.966 125.806 119.914 -0.122 0.000 2.348 521 V HA 0.451 4.472 4.120 -0.166 0.000 0.270 521 V C 0.175 176.254 176.094 -0.026 0.000 1.037 521 V CA -0.393 61.863 62.300 -0.074 0.000 0.872 521 V CB 1.011 32.795 31.823 -0.064 0.000 1.002 521 V HN 0.807 nan 8.190 nan 0.000 0.464 522 K N 3.624 124.014 120.400 -0.017 0.000 2.385 522 K HA 0.713 4.933 4.320 -0.166 0.000 0.248 522 K C -1.282 175.322 176.600 0.007 0.000 0.955 522 K CA -0.887 55.399 56.287 -0.000 0.000 0.816 522 K CB 2.534 35.032 32.500 -0.005 0.000 1.250 522 K HN 0.662 nan 8.250 nan 0.000 0.434 523 D N 1.306 121.716 120.400 0.016 0.000 2.721 523 D HA 0.037 4.578 4.640 -0.166 0.000 0.221 523 D C -2.245 174.070 176.300 0.024 0.000 1.208 523 D CA -0.987 53.025 54.000 0.019 0.000 0.755 523 D CB 1.868 42.683 40.800 0.024 0.000 1.732 523 D HN 0.206 nan 8.370 nan 0.000 0.490 524 P HA -0.060 nan 4.420 nan 0.000 0.222 524 P C 0.996 178.315 177.300 0.032 0.000 1.147 524 P CA 0.673 63.789 63.100 0.026 0.000 0.790 524 P CB 0.482 32.196 31.700 0.023 0.000 0.780 525 R N -0.821 119.699 120.500 0.033 0.000 2.161 525 R HA 0.089 4.330 4.340 -0.166 0.000 0.213 525 R C 1.135 177.459 176.300 0.040 0.000 1.055 525 R CA -0.085 56.037 56.100 0.036 0.000 0.996 525 R CB -0.587 29.734 30.300 0.035 0.000 0.901 525 R HN 0.116 nan 8.270 nan 0.000 0.456 526 L N 2.466 123.713 121.223 0.039 0.000 2.400 526 L HA 0.134 4.374 4.340 -0.166 0.000 0.262 526 L C -0.617 176.284 176.870 0.051 0.000 1.309 526 L CA 0.629 55.495 54.840 0.043 0.000 1.186 526 L CB -0.259 41.825 42.059 0.042 0.000 1.375 526 L HN 0.027 nan 8.230 nan 0.000 0.433 527 I N 3.248 123.850 120.570 0.053 0.000 2.331 527 I HA 0.178 4.249 4.170 -0.166 0.000 0.292 527 I C 0.732 176.898 176.117 0.082 0.000 0.998 527 I CA -0.490 60.852 61.300 0.070 0.000 1.267 527 I CB 1.051 39.092 38.000 0.068 0.000 1.386 527 I HN 0.636 nan 8.210 nan 0.000 0.476 528 T N 3.876 118.514 114.554 0.139 0.000 3.433 528 T HA -0.095 4.155 4.350 -0.166 0.000 0.412 528 T C -2.243 172.497 174.700 0.067 0.000 0.768 528 T CA -0.754 61.487 62.100 0.234 0.000 2.077 528 T CB -1.905 67.127 68.868 0.274 0.000 1.700 528 T HN 0.435 nan 8.240 nan 0.000 0.666 529 P HA 0.213 nan 4.420 nan 0.000 0.276 529 P C 1.043 178.230 177.300 -0.188 0.000 1.264 529 P CA -0.035 63.036 63.100 -0.048 0.000 0.769 529 P CB 1.380 33.092 31.700 0.019 0.000 0.840 530 T N 1.349 115.700 114.554 -0.338 0.000 2.589 530 T HA 0.365 4.616 4.350 -0.166 0.000 0.178 530 T C 1.069 175.554 174.700 -0.358 0.000 0.708 530 T CA 0.016 61.809 62.100 -0.511 0.000 1.734 530 T CB -0.909 67.497 68.868 -0.770 0.000 2.792 530 T HN 0.310 nan 8.240 nan 0.000 0.406 531 G N 1.491 110.075 108.800 -0.360 0.000 2.491 531 G HA2 0.471 4.332 3.960 -0.166 0.000 0.238 531 G HA3 0.471 4.332 3.960 -0.166 0.000 0.238 531 G C -0.952 173.680 174.900 -0.447 0.000 1.277 531 G CA -0.467 44.368 45.100 -0.443 0.000 0.851 531 G HN 0.641 nan 8.290 nan 0.000 0.573 532 K N 0.655 120.611 120.400 -0.740 0.000 2.471 532 K HA 0.421 4.641 4.320 -0.166 0.000 0.252 532 K C -1.584 174.569 176.600 -0.745 0.000 0.938 532 K CA -0.428 55.589 56.287 -0.450 0.000 0.796 532 K CB 2.187 34.577 32.500 -0.184 0.000 1.161 532 K HN 0.367 nan 8.250 nan 0.000 0.425 533 F N 1.695 121.598 119.950 -0.078 0.000 2.496 533 F HA 0.254 4.681 4.527 -0.166 0.000 0.341 533 F C 0.414 176.035 175.800 -0.298 0.000 1.134 533 F CA -0.997 56.914 58.000 -0.148 0.000 0.968 533 F CB 1.324 40.266 39.000 -0.098 0.000 1.205 533 F HN 0.433 nan 8.300 nan 0.000 0.436 534 N N 2.585 121.043 118.700 -0.402 0.000 2.497 534 N HA 0.053 4.694 4.740 -0.166 0.000 0.268 534 N C 1.055 176.421 175.510 -0.240 0.000 1.171 534 N CA 0.092 52.687 53.050 -0.758 0.000 0.948 534 N CB 1.449 39.405 38.487 -0.884 0.000 1.069 534 N HN 0.479 nan 8.380 nan 0.000 0.460 535 V N 4.814 124.626 119.914 -0.171 0.000 2.220 535 V HA -0.304 3.717 4.120 -0.166 0.000 0.250 535 V C 1.811 177.954 176.094 0.081 0.000 1.056 535 V CA 1.960 64.255 62.300 -0.007 0.000 1.016 535 V CB -1.104 30.739 31.823 0.034 0.000 0.639 535 V HN 0.770 nan 8.190 nan 0.000 0.446 536 Y N 1.526 121.838 120.300 0.020 0.000 2.114 536 Y HA -0.233 4.217 4.550 -0.166 0.000 0.284 536 Y C 2.568 178.586 175.900 0.196 0.000 1.143 536 Y CA 2.157 60.349 58.100 0.153 0.000 1.135 536 Y CB -0.374 38.155 38.460 0.115 0.000 0.980 536 Y HN 0.300 nan 8.280 nan 0.000 0.499 537 N N -0.674 118.183 118.700 0.261 0.000 2.205 537 N HA -0.153 4.488 4.740 -0.166 0.000 0.186 537 N C 1.665 177.280 175.510 0.175 0.000 1.015 537 N CA 1.878 55.059 53.050 0.218 0.000 0.862 537 N CB -0.625 37.991 38.487 0.215 0.000 0.986 537 N HN 0.410 nan 8.380 nan 0.000 0.429 538 T N 0.423 115.050 114.554 0.123 0.000 2.851 538 T HA -0.081 4.170 4.350 -0.166 0.000 0.262 538 T C 1.824 176.559 174.700 0.058 0.000 1.043 538 T CA 0.661 62.840 62.100 0.132 0.000 1.140 538 T CB -0.046 68.881 68.868 0.098 0.000 0.872 538 T HN 0.292 nan 8.240 nan 0.000 0.446 539 Q N 0.431 120.207 119.800 -0.041 0.000 2.084 539 Q HA -0.163 4.077 4.340 -0.166 0.000 0.202 539 Q C 1.193 177.007 176.000 -0.310 0.000 0.978 539 Q CA 1.364 57.050 55.803 -0.196 0.000 0.844 539 Q CB -0.032 28.523 28.738 -0.304 0.000 0.898 539 Q HN 0.631 nan 8.270 nan 0.000 0.426 540 H N 0.410 119.386 119.070 -0.157 0.000 2.505 540 H HA 0.109 4.566 4.556 -0.166 0.000 0.289 540 H C -0.480 174.860 175.328 0.020 0.000 1.052 540 H CA 0.078 56.046 56.048 -0.134 0.000 1.156 540 H CB 0.304 29.825 29.762 -0.402 0.000 1.507 540 H HN 0.382 nan 8.280 nan 0.000 0.548 541 D N 1.377 121.878 120.400 0.169 0.000 2.704 541 D HA -0.150 4.391 4.640 -0.166 0.000 0.232 541 D C -0.251 176.015 176.300 -0.057 0.000 1.183 541 D CA 0.291 54.422 54.000 0.219 0.000 0.647 541 D CB -0.820 40.067 40.800 0.146 0.000 1.013 541 D HN 0.143 nan 8.370 nan 0.000 0.415 542 V N 1.943 121.912 119.914 0.090 0.000 2.339 542 V HA 0.323 4.344 4.120 -0.166 0.000 0.261 542 V C 0.134 176.287 176.094 0.098 0.000 1.058 542 V CA 0.082 62.377 62.300 -0.010 0.000 0.897 542 V CB -0.330 31.512 31.823 0.032 0.000 1.052 542 V HN 0.267 nan 8.190 nan 0.000 0.480 543 Y N 0.000 120.384 120.300 0.140 0.000 2.660 543 Y HA 0.000 4.450 4.550 -0.166 0.000 0.201 543 Y CA 0.000 58.186 58.100 0.143 0.000 1.940 543 Y CB 0.000 38.586 38.460 0.210 0.000 1.050 543 Y HN 0.000 nan 8.280 nan 0.000 0.758