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 2cvp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAALTRNPQF QKLLEWHRAN SANLKLRELF EADPERFNNF SLNLNTNHGH DATA SEQUENCE ILVDYSKNLV SKEVMQMLVE LAKSRGVEAA RDNMFSGSKI NYTEDRAVLH DATA SEQUENCE VALRNRSNTP IKVDGKDVMP EVNRVLDKMK SFCQRVRSGD WKGYTGKSIT DATA SEQUENCE DIINIGIGGS DLGPLMVTEA LKPYSKGGPR VWFVSNIDGT HIAKTLASLS DATA SEQUENCE PETSLFIIAS KTFTTQETIT NAETAKEWFL EAAKDPSAVA KHFVALSTNT DATA SEQUENCE AKVKEFGIDP QNMFEFWDWV GGRYSLWSAI GLSIALHVGF DHFEQLLSGA DATA SEQUENCE HWMDQHFLKT PLEKNAPVLL ALLGIWYINC YGCETHALLP YDQYMHRFAA DATA SEQUENCE YFQQGDMESN GKYITKSGAR VDHQTGPIVW GEPGTNGQHA FYQLIHQGTK DATA SEQUENCE MIPCDFLIPV QTQHPIRKGL HHKILLANFL AQTEALMKGK LPEEARKELQ DATA SEQUENCE AAGKSPEDLE KLLPHKVFEG NRPTNSIVFT KLTPFILGAL IAMYEHKIFV DATA SEQUENCE QGIMWDINSF DQWGVELGKQ LAKKIEPELE GSSAVTSHDS STNGLISFIK DATA SEQUENCE QQRDTKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 A N 0.180 123.051 122.820 0.085 0.000 2.269 2 A HA 0.888 5.256 4.320 0.081 0.000 0.319 2 A C 0.985 178.622 177.584 0.089 0.000 1.110 2 A CA 0.087 52.185 52.037 0.102 0.000 0.847 2 A CB 0.940 20.046 19.000 0.177 0.000 1.161 2 A HN 1.122 nan 8.150 nan 0.000 0.497 3 A N -0.063 122.802 122.820 0.075 0.000 1.917 3 A HA -0.106 4.263 4.320 0.081 0.000 0.219 3 A C 1.956 179.536 177.584 -0.007 0.000 1.182 3 A CA 2.103 54.161 52.037 0.035 0.000 0.633 3 A CB -0.777 18.239 19.000 0.028 0.000 0.819 3 A HN 1.234 nan 8.150 nan 0.000 0.448 4 L N 0.372 121.551 121.223 -0.073 0.000 2.027 4 L HA -0.123 4.266 4.340 0.081 0.000 0.206 4 L C 2.722 179.417 176.870 -0.291 0.000 1.074 4 L CA 3.007 57.665 54.840 -0.304 0.000 0.745 4 L CB -1.011 40.651 42.059 -0.661 0.000 0.898 4 L HN 0.556 nan 8.230 nan 0.000 0.433 5 T N -3.324 111.137 114.554 -0.154 0.000 2.915 5 T HA -0.142 4.257 4.350 0.081 0.000 0.269 5 T C 2.012 176.814 174.700 0.170 0.000 1.071 5 T CA 0.984 63.142 62.100 0.096 0.000 1.132 5 T CB -0.468 68.499 68.868 0.164 0.000 0.878 5 T HN 0.332 nan 8.240 nan 0.000 0.479 6 R N 1.328 121.887 120.500 0.099 0.000 2.189 6 R HA 0.125 4.514 4.340 0.081 0.000 0.218 6 R C 1.057 177.413 176.300 0.094 0.000 1.074 6 R CA 0.112 56.266 56.100 0.089 0.000 0.991 6 R CB -0.198 30.138 30.300 0.059 0.000 0.883 6 R HN 0.396 nan 8.270 nan 0.000 0.457 7 N N 1.923 120.684 118.700 0.102 0.000 2.452 7 N HA -0.024 4.765 4.740 0.081 0.000 0.266 7 N C -1.751 173.844 175.510 0.142 0.000 1.209 7 N CA -1.081 52.031 53.050 0.103 0.000 0.929 7 N CB 1.354 39.892 38.487 0.086 0.000 1.063 7 N HN -0.054 nan 8.380 nan 0.000 0.472 8 P HA -0.112 nan 4.420 nan 0.000 0.218 8 P C 0.636 177.980 177.300 0.074 0.000 1.149 8 P CA 1.240 64.385 63.100 0.076 0.000 0.817 8 P CB 0.509 32.238 31.700 0.048 0.000 0.785 9 Q N -1.290 118.557 119.800 0.078 0.000 2.172 9 Q HA -0.060 4.328 4.340 0.081 0.000 0.200 9 Q C 1.938 177.995 176.000 0.095 0.000 0.964 9 Q CA 1.046 56.886 55.803 0.062 0.000 0.855 9 Q CB -1.161 27.603 28.738 0.043 0.000 0.918 9 Q HN 0.241 nan 8.270 nan 0.000 0.444 10 F N 0.825 120.784 119.950 0.016 0.000 2.163 10 F HA -0.163 4.414 4.527 0.083 0.000 0.297 10 F C 1.887 177.722 175.800 0.059 0.000 1.094 10 F CA 1.233 59.252 58.000 0.031 0.000 1.290 10 F CB 0.036 39.042 39.000 0.011 0.000 1.017 10 F HN -0.004 nan 8.300 nan 0.000 0.483 11 Q N 0.890 120.669 119.800 -0.034 0.000 2.170 11 Q HA -0.220 4.169 4.340 0.081 0.000 0.203 11 Q C 2.280 178.225 176.000 -0.092 0.000 0.976 11 Q CA 1.502 57.243 55.803 -0.103 0.000 0.858 11 Q CB -0.597 28.164 28.738 0.039 0.000 0.907 11 Q HN 0.505 nan 8.270 nan 0.000 0.433 12 K N 0.496 120.878 120.400 -0.030 0.000 2.026 12 K HA -0.151 4.218 4.320 0.081 0.000 0.208 12 K C 2.154 178.781 176.600 0.045 0.000 1.048 12 K CA 0.816 57.115 56.287 0.020 0.000 0.929 12 K CB -0.171 32.346 32.500 0.028 0.000 0.713 12 K HN 0.108 nan 8.250 nan 0.000 0.439 13 L N 1.467 122.681 121.223 -0.016 0.000 2.012 13 L HA -0.194 4.194 4.340 0.081 0.000 0.210 13 L C 2.290 179.234 176.870 0.123 0.000 1.073 13 L CA 1.363 56.233 54.840 0.050 0.000 0.748 13 L CB -0.500 41.564 42.059 0.008 0.000 0.891 13 L HN 0.233 nan 8.230 nan 0.000 0.431 14 L N -0.513 120.602 121.223 -0.181 0.000 2.046 14 L HA -0.198 4.190 4.340 0.081 0.000 0.208 14 L C 2.493 179.381 176.870 0.029 0.000 1.077 14 L CA 1.886 56.621 54.840 -0.174 0.000 0.747 14 L CB -0.584 41.201 42.059 -0.458 0.000 0.896 14 L HN 0.425 nan 8.230 nan 0.000 0.432 15 E N -1.284 118.935 120.200 0.033 0.000 2.072 15 E HA -0.303 4.096 4.350 0.081 0.000 0.191 15 E C 2.017 178.694 176.600 0.129 0.000 0.985 15 E CA 1.603 58.040 56.400 0.063 0.000 0.801 15 E CB -0.660 29.068 29.700 0.046 0.000 0.750 15 E HN 0.532 nan 8.360 nan 0.000 0.452 16 W N 0.874 122.195 121.300 0.035 0.000 2.358 16 W HA -0.220 4.488 4.660 0.081 0.000 0.303 16 W C 2.502 179.086 176.519 0.108 0.000 1.208 16 W CA 2.264 59.650 57.345 0.069 0.000 1.274 16 W CB -0.494 29.016 29.460 0.083 0.000 1.138 16 W HN 0.300 nan 8.180 nan 0.000 0.515 17 H N 0.471 119.817 119.070 0.460 0.000 2.290 17 H HA -0.200 4.405 4.556 0.082 0.000 0.298 17 H C 2.307 177.595 175.328 -0.067 0.000 1.087 17 H CA 2.368 58.556 56.048 0.234 0.000 1.291 17 H CB -0.356 29.380 29.762 -0.044 0.000 1.369 17 H HN 0.134 nan 8.280 nan 0.000 0.492 18 R N -0.025 120.487 120.500 0.019 0.000 2.091 18 R HA -0.123 4.266 4.340 0.081 0.000 0.238 18 R C 2.502 178.698 176.300 -0.174 0.000 1.136 18 R CA 1.582 57.640 56.100 -0.070 0.000 0.959 18 R CB -0.216 30.077 30.300 -0.012 0.000 0.856 18 R HN 0.387 nan 8.270 nan 0.000 0.437 19 A N -0.242 122.452 122.820 -0.210 0.000 1.975 19 A HA -0.000 4.368 4.320 0.081 0.000 0.215 19 A C 1.447 178.793 177.584 -0.396 0.000 1.170 19 A CA 1.033 52.909 52.037 -0.267 0.000 0.656 19 A CB 0.062 18.910 19.000 -0.253 0.000 0.821 19 A HN 0.338 nan 8.150 nan 0.000 0.449 20 N N -0.973 117.360 118.700 -0.612 0.000 2.297 20 N HA -0.046 4.742 4.740 0.081 0.000 0.208 20 N C 1.781 176.992 175.510 -0.497 0.000 1.176 20 N CA 1.092 53.670 53.050 -0.787 0.000 0.882 20 N CB 0.125 37.524 38.487 -1.812 0.000 1.134 20 N HN 0.516 nan 8.380 nan 0.000 0.489 21 S N 1.377 116.837 115.700 -0.400 0.000 2.400 21 S HA -0.059 4.460 4.470 0.081 0.000 0.232 21 S C 2.100 176.666 174.600 -0.058 0.000 1.025 21 S CA 1.063 59.166 58.200 -0.161 0.000 0.993 21 S CB -0.296 62.502 63.200 -0.670 0.000 0.808 21 S HN 0.255 nan 8.310 nan 0.000 0.478 22 A N 2.255 124.994 122.820 -0.135 0.000 2.125 22 A HA -0.027 4.341 4.320 0.081 0.000 0.219 22 A C 1.784 179.363 177.584 -0.010 0.000 1.156 22 A CA 1.374 53.383 52.037 -0.048 0.000 0.671 22 A CB -0.878 18.078 19.000 -0.073 0.000 0.794 22 A HN 0.795 nan 8.150 nan 0.000 0.459 23 N N -0.825 117.857 118.700 -0.029 0.000 2.336 23 N HA 0.246 5.034 4.740 0.081 0.000 0.189 23 N C -0.552 174.996 175.510 0.063 0.000 1.113 23 N CA -0.195 52.855 53.050 -0.000 0.000 0.858 23 N CB 0.223 38.684 38.487 -0.043 0.000 0.970 23 N HN 0.357 nan 8.380 nan 0.000 0.471 24 L N 1.516 122.810 121.223 0.119 0.000 2.283 24 L HA 0.291 4.679 4.340 0.081 0.000 0.287 24 L C -0.341 176.617 176.870 0.146 0.000 1.073 24 L CA -0.093 54.853 54.840 0.176 0.000 0.822 24 L CB 0.587 42.828 42.059 0.304 0.000 1.186 24 L HN -0.085 nan 8.230 nan 0.000 0.436 25 K N 3.762 124.229 120.400 0.111 0.000 2.535 25 K HA 0.324 4.693 4.320 0.081 0.000 0.253 25 K C 0.546 177.210 176.600 0.107 0.000 0.953 25 K CA -0.467 55.881 56.287 0.103 0.000 0.863 25 K CB 2.148 34.697 32.500 0.081 0.000 1.111 25 K HN 0.437 nan 8.250 nan 0.000 0.431 26 L N 1.551 122.854 121.223 0.133 0.000 2.012 26 L HA -0.206 4.182 4.340 0.081 0.000 0.210 26 L C 2.503 179.532 176.870 0.264 0.000 1.073 26 L CA 1.548 56.503 54.840 0.193 0.000 0.748 26 L CB -0.247 41.946 42.059 0.225 0.000 0.891 26 L HN 0.638 nan 8.230 nan 0.000 0.431 27 R N 0.197 120.805 120.500 0.180 0.000 2.096 27 R HA -0.210 4.178 4.340 0.081 0.000 0.240 27 R C 2.175 178.568 176.300 0.155 0.000 1.139 27 R CA 2.020 58.212 56.100 0.154 0.000 0.952 27 R CB -0.169 30.181 30.300 0.084 0.000 0.854 27 R HN 0.504 nan 8.270 nan 0.000 0.436 28 E N 0.185 120.452 120.200 0.112 0.000 2.106 28 E HA -0.173 4.226 4.350 0.081 0.000 0.192 28 E C 2.163 178.804 176.600 0.069 0.000 0.984 28 E CA 0.925 57.374 56.400 0.082 0.000 0.806 28 E CB -0.096 29.641 29.700 0.062 0.000 0.750 28 E HN 0.341 nan 8.360 nan 0.000 0.458 29 L N -0.038 121.214 121.223 0.048 0.000 2.083 29 L HA -0.169 4.219 4.340 0.081 0.000 0.209 29 L C 2.252 179.052 176.870 -0.115 0.000 1.083 29 L CA 1.184 55.986 54.840 -0.064 0.000 0.752 29 L CB -0.307 41.652 42.059 -0.166 0.000 0.899 29 L HN 0.080 nan 8.230 nan 0.000 0.433 30 F N -0.288 119.664 119.950 0.004 0.000 2.163 30 F HA -0.139 4.436 4.527 0.081 0.000 0.297 30 F C 2.673 178.484 175.800 0.018 0.000 1.094 30 F CA 0.879 58.886 58.000 0.011 0.000 1.290 30 F CB -0.098 38.903 39.000 0.002 0.000 1.017 30 F HN -0.013 nan 8.300 nan 0.000 0.483 31 E N 0.242 120.555 120.200 0.188 0.000 2.077 31 E HA -0.186 4.212 4.350 0.081 0.000 0.193 31 E C 2.321 178.967 176.600 0.077 0.000 0.989 31 E CA 1.210 57.677 56.400 0.112 0.000 0.800 31 E CB -0.595 29.153 29.700 0.081 0.000 0.746 31 E HN 0.344 nan 8.360 nan 0.000 0.452 32 A N 0.548 123.403 122.820 0.059 0.000 2.067 32 A HA -0.088 4.280 4.320 0.081 0.000 0.217 32 A C 0.605 178.211 177.584 0.036 0.000 1.156 32 A CA 0.896 52.957 52.037 0.039 0.000 0.683 32 A CB 0.175 19.192 19.000 0.029 0.000 0.808 32 A HN 0.053 nan 8.150 nan 0.000 0.455 33 D N -1.933 118.488 120.400 0.035 0.000 2.330 33 D HA 0.370 5.058 4.640 0.081 0.000 0.249 33 D C -2.396 173.942 176.300 0.064 0.000 1.306 33 D CA -1.661 52.359 54.000 0.033 0.000 0.956 33 D CB 1.240 42.041 40.800 0.001 0.000 1.261 33 D HN -0.097 nan 8.370 nan 0.000 0.544 34 P HA -0.053 nan 4.420 nan 0.000 0.225 34 P C 0.671 178.047 177.300 0.126 0.000 1.148 34 P CA 0.665 63.829 63.100 0.107 0.000 0.779 34 P CB 0.410 32.157 31.700 0.077 0.000 0.780 35 E N -1.114 119.147 120.200 0.102 0.000 2.465 35 E HA 0.030 4.429 4.350 0.081 0.000 0.191 35 E C 1.768 178.448 176.600 0.133 0.000 1.053 35 E CA -0.031 56.433 56.400 0.107 0.000 0.869 35 E CB -0.203 29.533 29.700 0.061 0.000 0.977 35 E HN 0.285 nan 8.360 nan 0.000 0.483 36 R N 0.036 120.618 120.500 0.137 0.000 2.083 36 R HA -0.167 4.222 4.340 0.081 0.000 0.237 36 R C 2.117 178.558 176.300 0.236 0.000 1.137 36 R CA 1.324 57.492 56.100 0.115 0.000 0.951 36 R CB -0.328 29.785 30.300 -0.312 0.000 0.851 36 R HN 0.157 nan 8.270 nan 0.000 0.434 37 F N 1.987 122.036 119.950 0.165 0.000 2.095 37 F HA -0.244 4.332 4.527 0.081 0.000 0.298 37 F C 1.804 177.649 175.800 0.075 0.000 1.104 37 F CA 1.812 59.908 58.000 0.160 0.000 1.232 37 F CB -0.436 38.666 39.000 0.169 0.000 0.987 37 F HN 0.086 nan 8.300 nan 0.000 0.475 38 N N 0.832 119.534 118.700 0.004 0.000 2.149 38 N HA -0.185 4.603 4.740 0.081 0.000 0.188 38 N C 1.260 176.638 175.510 -0.220 0.000 1.019 38 N CA 1.452 54.422 53.050 -0.132 0.000 0.857 38 N CB -0.620 37.889 38.487 0.037 0.000 0.997 38 N HN 0.396 nan 8.380 nan 0.000 0.426 39 N N -0.525 118.064 118.700 -0.184 0.000 2.422 39 N HA 0.042 4.830 4.740 0.081 0.000 0.181 39 N C -0.228 174.846 175.510 -0.726 0.000 1.080 39 N CA 0.293 53.107 53.050 -0.393 0.000 0.893 39 N CB 0.144 38.392 38.487 -0.399 0.000 0.973 39 N HN 0.192 nan 8.380 nan 0.000 0.456 40 F N 0.303 119.987 119.950 -0.443 0.000 2.818 40 F HA 0.308 4.883 4.527 0.080 0.000 0.369 40 F C 0.166 175.184 175.800 -1.302 0.000 1.327 40 F CA -0.632 56.840 58.000 -0.880 0.000 1.211 40 F CB 0.338 38.969 39.000 -0.616 0.000 1.036 40 F HN -0.213 nan 8.300 nan 0.000 0.510 41 S N -0.019 115.252 115.700 -0.715 0.000 2.550 41 S HA 0.830 5.348 4.470 0.081 0.000 0.270 41 S C -1.363 173.160 174.600 -0.128 0.000 1.145 41 S CA -0.817 57.115 58.200 -0.446 0.000 0.852 41 S CB 1.983 64.745 63.200 -0.730 0.000 1.119 41 S HN 0.131 nan 8.310 nan 0.000 0.465 42 L N 2.396 123.659 121.223 0.066 0.000 2.372 42 L HA 0.542 4.931 4.340 0.081 0.000 0.274 42 L C -0.667 176.275 176.870 0.121 0.000 0.988 42 L CA -0.721 54.190 54.840 0.117 0.000 0.833 42 L CB 1.825 44.005 42.059 0.202 0.000 1.236 42 L HN 0.741 nan 8.230 nan 0.000 0.410 43 N N 4.987 123.756 118.700 0.115 0.000 2.527 43 N HA 0.363 5.151 4.740 0.081 0.000 0.236 43 N C -1.098 174.515 175.510 0.172 0.000 0.999 43 N CA -0.276 52.876 53.050 0.170 0.000 0.935 43 N CB 0.742 39.340 38.487 0.186 0.000 1.132 43 N HN 0.530 nan 8.380 nan 0.000 0.511 44 L N 2.624 123.931 121.223 0.140 0.000 2.265 44 L HA 0.303 4.692 4.340 0.081 0.000 0.288 44 L C 0.496 177.289 176.870 -0.129 0.000 1.058 44 L CA -0.727 54.169 54.840 0.093 0.000 0.809 44 L CB 0.707 42.829 42.059 0.105 0.000 1.179 44 L HN 0.407 nan 8.230 nan 0.000 0.429 45 N N 1.491 120.079 118.700 -0.186 0.000 2.485 45 N HA 0.100 4.889 4.740 0.081 0.000 0.243 45 N C 0.782 176.097 175.510 -0.326 0.000 0.987 45 N CA -0.364 52.345 53.050 -0.569 0.000 0.940 45 N CB 1.275 39.497 38.487 -0.442 0.000 1.122 45 N HN 0.634 nan 8.380 nan 0.000 0.509 46 T N 0.069 114.258 114.554 -0.609 0.000 3.129 46 T HA 0.065 4.463 4.350 0.081 0.000 0.251 46 T C 0.417 174.846 174.700 -0.451 0.000 1.117 46 T CA -0.070 61.498 62.100 -0.888 0.000 1.034 46 T CB -0.252 67.977 68.868 -1.065 0.000 0.968 46 T HN 0.586 nan 8.240 nan 0.000 0.526 47 N N 1.146 119.617 118.700 -0.382 0.000 2.900 47 N HA -0.173 4.616 4.740 0.081 0.000 0.240 47 N C -0.409 174.621 175.510 -0.800 0.000 0.953 47 N CA 1.652 54.425 53.050 -0.461 0.000 0.950 47 N CB -1.473 36.781 38.487 -0.388 0.000 1.102 47 N HN 0.671 nan 8.380 nan 0.000 0.593 48 H N -0.509 118.301 119.070 -0.433 0.000 2.637 48 H HA 0.515 5.120 4.556 0.081 0.000 0.245 48 H C 1.353 176.520 175.328 -0.267 0.000 1.190 48 H CA 0.585 56.342 56.048 -0.484 0.000 0.934 48 H CB 0.606 29.706 29.762 -1.105 0.000 1.950 48 H HN 0.483 nan 8.280 nan 0.000 0.614 49 G N 0.499 109.242 108.800 -0.094 0.000 2.406 49 G HA2 -0.101 3.907 3.960 0.081 0.000 0.680 49 G HA3 -0.101 3.907 3.960 0.081 0.000 0.680 49 G C -1.401 173.498 174.900 -0.001 0.000 1.338 49 G CA -1.033 44.096 45.100 0.048 0.000 0.941 49 G HN 0.386 nan 8.290 nan 0.000 0.633 50 H N -0.728 118.342 119.070 -0.001 0.000 2.499 50 H HA 0.629 5.234 4.556 0.081 0.000 0.340 50 H C -0.182 175.189 175.328 0.072 0.000 1.148 50 H CA -0.369 55.684 56.048 0.008 0.000 1.215 50 H CB 1.968 31.750 29.762 0.033 0.000 1.529 50 H HN 0.386 nan 8.280 nan 0.000 0.510 51 I N 3.800 124.453 120.570 0.139 0.000 2.410 51 I HA 0.055 4.273 4.170 0.081 0.000 0.286 51 I C -0.758 175.477 176.117 0.197 0.000 1.009 51 I CA -0.704 60.709 61.300 0.189 0.000 1.111 51 I CB 1.768 39.824 38.000 0.093 0.000 1.262 51 I HN 0.140 nan 8.210 nan 0.000 0.443 52 L N 8.775 130.140 121.223 0.237 0.000 2.257 52 L HA 0.456 4.844 4.340 0.081 0.000 0.290 52 L C -0.575 176.444 176.870 0.248 0.000 1.044 52 L CA -0.169 54.809 54.840 0.230 0.000 0.810 52 L CB 1.266 43.470 42.059 0.241 0.000 1.193 52 L HN 0.328 nan 8.230 nan 0.000 0.425 53 V N 4.814 124.866 119.914 0.229 0.000 2.288 53 V HA 0.278 4.446 4.120 0.081 0.000 0.266 53 V C -0.384 175.887 176.094 0.295 0.000 1.048 53 V CA -0.579 61.880 62.300 0.265 0.000 0.842 53 V CB 0.824 32.786 31.823 0.232 0.000 1.064 53 V HN 0.710 nan 8.190 nan 0.000 0.472 54 D N 4.236 124.815 120.400 0.297 0.000 2.396 54 D HA 0.208 4.897 4.640 0.081 0.000 0.225 54 D C 0.242 176.718 176.300 0.294 0.000 1.121 54 D CA -0.504 53.642 54.000 0.244 0.000 0.853 54 D CB 0.871 41.890 40.800 0.365 0.000 1.043 54 D HN 0.639 nan 8.370 nan 0.000 0.500 55 Y N 1.476 121.895 120.300 0.199 0.000 2.658 55 Y HA 0.228 4.827 4.550 0.082 0.000 0.276 55 Y C 1.574 177.607 175.900 0.221 0.000 1.167 55 Y CA -0.213 58.016 58.100 0.214 0.000 1.230 55 Y CB -0.338 38.241 38.460 0.198 0.000 1.144 55 Y HN 0.218 nan 8.280 nan 0.000 0.529 56 S N 0.426 116.175 115.700 0.081 0.000 2.428 56 S HA -0.085 4.434 4.470 0.081 0.000 0.230 56 S C 1.200 175.920 174.600 0.199 0.000 1.014 56 S CA 0.440 58.681 58.200 0.069 0.000 0.957 56 S CB -0.303 63.043 63.200 0.244 0.000 0.784 56 S HN 0.530 nan 8.310 nan 0.000 0.499 57 K N 1.598 122.183 120.400 0.308 0.000 2.589 57 K HA 0.226 4.595 4.320 0.081 0.000 0.204 57 K C -0.552 176.183 176.600 0.225 0.000 1.029 57 K CA -0.116 56.349 56.287 0.298 0.000 1.177 57 K CB -0.357 32.230 32.500 0.146 0.000 0.902 57 K HN 0.475 nan 8.250 nan 0.000 0.501 58 N N 0.531 119.367 118.700 0.227 0.000 2.492 58 N HA 0.208 4.996 4.740 0.081 0.000 0.289 58 N C -0.452 175.214 175.510 0.260 0.000 1.133 58 N CA -0.507 52.734 53.050 0.319 0.000 0.961 58 N CB 1.126 39.858 38.487 0.407 0.000 1.186 58 N HN -0.023 nan 8.380 nan 0.000 0.493 59 L N 2.318 123.798 121.223 0.428 0.000 2.416 59 L HA 0.197 4.586 4.340 0.081 0.000 0.243 59 L C -0.540 176.618 176.870 0.480 0.000 1.373 59 L CA -0.384 54.713 54.840 0.429 0.000 1.227 59 L CB -1.151 41.206 42.059 0.496 0.000 1.428 59 L HN 0.297 nan 8.230 nan 0.000 0.425 60 V N -1.986 118.022 119.914 0.156 0.000 3.049 60 V HA 0.874 5.042 4.120 0.081 0.000 0.309 60 V C -0.151 175.860 176.094 -0.138 0.000 1.148 60 V CA -0.586 61.694 62.300 -0.034 0.000 0.990 60 V CB 1.998 33.754 31.823 -0.112 0.000 1.039 60 V HN 0.309 nan 8.190 nan 0.000 0.430 61 S N 1.235 116.882 115.700 -0.087 0.000 2.715 61 S HA 0.534 5.053 4.470 0.081 0.000 0.307 61 S C 0.747 175.440 174.600 0.155 0.000 1.119 61 S CA -0.160 58.052 58.200 0.020 0.000 0.937 61 S CB 1.888 65.125 63.200 0.062 0.000 1.150 61 S HN 1.068 nan 8.310 nan 0.000 0.521 62 K N 0.676 121.233 120.400 0.263 0.000 2.059 62 K HA -0.214 4.155 4.320 0.081 0.000 0.212 62 K C 1.847 178.405 176.600 -0.070 0.000 1.050 62 K CA 2.128 58.468 56.287 0.089 0.000 0.927 62 K CB -0.380 32.140 32.500 0.033 0.000 0.714 62 K HN 0.740 nan 8.250 nan 0.000 0.447 63 E N -0.261 119.867 120.200 -0.119 0.000 2.058 63 E HA -0.184 4.215 4.350 0.081 0.000 0.194 63 E C 1.969 178.280 176.600 -0.481 0.000 0.997 63 E CA 1.560 57.806 56.400 -0.257 0.000 0.801 63 E CB 0.049 29.616 29.700 -0.223 0.000 0.746 63 E HN 0.139 nan 8.360 nan 0.000 0.450 64 V N 1.117 120.651 119.914 -0.633 0.000 2.287 64 V HA -0.306 3.862 4.120 0.081 0.000 0.248 64 V C 2.328 178.081 176.094 -0.569 0.000 1.053 64 V CA 1.484 63.277 62.300 -0.845 0.000 1.027 64 V CB -0.392 30.834 31.823 -0.996 0.000 0.646 64 V HN 0.345 nan 8.190 nan 0.000 0.447 65 M N -0.565 118.835 119.600 -0.333 0.000 2.117 65 M HA -0.205 4.323 4.480 0.081 0.000 0.262 65 M C 2.242 178.420 176.300 -0.205 0.000 1.065 65 M CA 1.647 56.819 55.300 -0.213 0.000 1.114 65 M CB -1.364 31.209 32.600 -0.046 0.000 1.361 65 M HN 0.417 nan 8.290 nan 0.000 0.408 66 Q N -0.445 119.238 119.800 -0.196 0.000 2.061 66 Q HA -0.144 4.245 4.340 0.081 0.000 0.204 66 Q C 2.146 178.042 176.000 -0.175 0.000 0.984 66 Q CA 1.560 57.264 55.803 -0.165 0.000 0.846 66 Q CB -0.168 28.482 28.738 -0.148 0.000 0.902 66 Q HN 0.509 nan 8.270 nan 0.000 0.421 67 M N -0.097 119.360 119.600 -0.237 0.000 2.175 67 M HA -0.159 4.369 4.480 0.081 0.000 0.264 67 M C 2.042 178.243 176.300 -0.166 0.000 1.063 67 M CA 1.194 56.369 55.300 -0.208 0.000 1.119 67 M CB -0.140 32.288 32.600 -0.287 0.000 1.377 67 M HN 0.237 nan 8.290 nan 0.000 0.415 68 L N -0.829 120.268 121.223 -0.210 0.000 2.056 68 L HA -0.154 4.235 4.340 0.081 0.000 0.207 68 L C 2.412 179.213 176.870 -0.114 0.000 1.078 68 L CA 0.722 55.470 54.840 -0.153 0.000 0.749 68 L CB -0.574 41.363 42.059 -0.204 0.000 0.901 68 L HN 0.083 nan 8.230 nan 0.000 0.433 69 V N -0.085 119.754 119.914 -0.125 0.000 2.343 69 V HA -0.289 3.880 4.120 0.081 0.000 0.247 69 V C 2.349 178.393 176.094 -0.083 0.000 1.051 69 V CA 1.847 64.086 62.300 -0.101 0.000 1.036 69 V CB -0.439 31.322 31.823 -0.104 0.000 0.654 69 V HN 0.447 nan 8.190 nan 0.000 0.451 70 E N -0.289 119.861 120.200 -0.083 0.000 2.110 70 E HA -0.252 4.146 4.350 0.081 0.000 0.193 70 E C 2.079 178.652 176.600 -0.044 0.000 0.988 70 E CA 1.365 57.727 56.400 -0.063 0.000 0.804 70 E CB -0.239 29.424 29.700 -0.062 0.000 0.745 70 E HN 0.433 nan 8.360 nan 0.000 0.458 71 L N 0.817 122.017 121.223 -0.038 0.000 2.046 71 L HA -0.110 4.279 4.340 0.081 0.000 0.208 71 L C 2.161 179.011 176.870 -0.033 0.000 1.077 71 L CA 2.029 56.864 54.840 -0.010 0.000 0.747 71 L CB -0.705 41.371 42.059 0.029 0.000 0.896 71 L HN 0.055 nan 8.230 nan 0.000 0.432 72 A N -0.495 122.292 122.820 -0.054 0.000 1.908 72 A HA -0.261 4.108 4.320 0.081 0.000 0.218 72 A C 2.338 179.888 177.584 -0.056 0.000 1.181 72 A CA 2.149 54.147 52.037 -0.065 0.000 0.627 72 A CB -0.540 18.421 19.000 -0.066 0.000 0.818 72 A HN 0.538 nan 8.150 nan 0.000 0.445 73 K N -0.680 119.687 120.400 -0.054 0.000 2.026 73 K HA -0.095 4.274 4.320 0.081 0.000 0.208 73 K C 2.410 178.986 176.600 -0.041 0.000 1.048 73 K CA 1.355 57.612 56.287 -0.051 0.000 0.929 73 K CB -0.286 32.182 32.500 -0.054 0.000 0.713 73 K HN 0.408 nan 8.250 nan 0.000 0.439 74 S N 0.535 116.215 115.700 -0.033 0.000 2.419 74 S HA -0.085 4.433 4.470 0.081 0.000 0.235 74 S C 1.625 176.211 174.600 -0.023 0.000 1.019 74 S CA 1.039 59.227 58.200 -0.021 0.000 0.982 74 S CB 0.008 63.203 63.200 -0.007 0.000 0.789 74 S HN 0.163 nan 8.310 nan 0.000 0.490 75 R N 0.143 120.622 120.500 -0.036 0.000 2.317 75 R HA 0.196 4.585 4.340 0.081 0.000 0.208 75 R C 1.394 177.668 176.300 -0.043 0.000 0.914 75 R CA 0.640 56.713 56.100 -0.045 0.000 1.060 75 R CB -0.666 29.590 30.300 -0.073 0.000 1.015 75 R HN 0.479 nan 8.270 nan 0.000 0.498 76 G N 0.971 109.749 108.800 -0.038 0.000 2.225 76 G HA2 -0.251 3.757 3.960 0.081 0.000 0.264 76 G HA3 -0.251 3.757 3.960 0.081 0.000 0.264 76 G C 0.871 175.756 174.900 -0.025 0.000 1.060 76 G CA 0.362 45.445 45.100 -0.030 0.000 0.833 76 G HN 0.187 nan 8.290 nan 0.000 0.498 77 V N -0.309 119.583 119.914 -0.036 0.000 2.295 77 V HA -0.190 3.979 4.120 0.081 0.000 0.246 77 V C 2.624 178.724 176.094 0.010 0.000 1.049 77 V CA 2.895 65.187 62.300 -0.013 0.000 1.024 77 V CB -0.427 31.388 31.823 -0.013 0.000 0.648 77 V HN 0.663 nan 8.190 nan 0.000 0.447 78 E N 0.091 120.261 120.200 -0.051 0.000 2.051 78 E HA -0.195 4.203 4.350 0.081 0.000 0.192 78 E C 2.326 178.878 176.600 -0.080 0.000 0.991 78 E CA 1.358 57.692 56.400 -0.109 0.000 0.799 78 E CB -0.367 29.253 29.700 -0.133 0.000 0.748 78 E HN 0.599 nan 8.360 nan 0.000 0.449 79 A N 1.338 124.134 122.820 -0.040 0.000 1.902 79 A HA -0.122 4.247 4.320 0.081 0.000 0.217 79 A C 2.377 179.986 177.584 0.042 0.000 1.181 79 A CA 1.678 53.704 52.037 -0.018 0.000 0.623 79 A CB -0.679 18.313 19.000 -0.014 0.000 0.818 79 A HN 0.302 nan 8.150 nan 0.000 0.443 80 A N -0.191 122.688 122.820 0.098 0.000 1.902 80 A HA -0.192 4.176 4.320 0.081 0.000 0.217 80 A C 2.280 180.103 177.584 0.398 0.000 1.181 80 A CA 1.801 53.978 52.037 0.233 0.000 0.623 80 A CB -0.545 18.572 19.000 0.195 0.000 0.818 80 A HN 0.571 nan 8.150 nan 0.000 0.443 81 R N -0.319 120.390 120.500 0.350 0.000 2.073 81 R HA -0.187 4.202 4.340 0.081 0.000 0.234 81 R C 1.437 177.762 176.300 0.042 0.000 1.134 81 R CA 2.024 58.251 56.100 0.212 0.000 0.952 81 R CB -0.506 29.700 30.300 -0.158 0.000 0.850 81 R HN 0.420 nan 8.270 nan 0.000 0.433 82 D N 0.465 120.822 120.400 -0.071 0.000 2.149 82 D HA -0.146 4.543 4.640 0.081 0.000 0.198 82 D C 1.604 177.905 176.300 0.002 0.000 0.990 82 D CA 1.047 54.989 54.000 -0.097 0.000 0.839 82 D CB -0.452 40.273 40.800 -0.126 0.000 0.948 82 D HN 0.272 nan 8.370 nan 0.000 0.460 83 N N 0.220 118.943 118.700 0.038 0.000 2.120 83 N HA -0.130 4.659 4.740 0.081 0.000 0.188 83 N C 1.788 177.310 175.510 0.020 0.000 1.024 83 N CA 0.539 53.614 53.050 0.041 0.000 0.852 83 N CB -0.386 38.149 38.487 0.081 0.000 1.003 83 N HN 0.273 nan 8.380 nan 0.000 0.424 84 M N -0.494 119.127 119.600 0.036 0.000 2.065 84 M HA -0.161 4.368 4.480 0.081 0.000 0.259 84 M C 1.408 177.589 176.300 -0.199 0.000 1.069 84 M CA 1.672 56.891 55.300 -0.135 0.000 1.110 84 M CB -0.187 32.218 32.600 -0.324 0.000 1.328 84 M HN -0.031 nan 8.290 nan 0.000 0.405 85 F N 0.291 120.085 119.950 -0.261 0.000 2.365 85 F HA -0.123 4.454 4.527 0.083 0.000 0.300 85 F C 2.667 178.334 175.800 -0.222 0.000 1.090 85 F CA 1.545 59.394 58.000 -0.253 0.000 1.408 85 F CB -0.434 38.423 39.000 -0.239 0.000 1.060 85 F HN 0.391 nan 8.300 nan 0.000 0.534 86 S N -1.136 114.551 115.700 -0.023 0.000 2.575 86 S HA 0.362 4.880 4.470 0.081 0.000 0.215 86 S C 1.619 176.139 174.600 -0.134 0.000 0.966 86 S CA 0.331 58.487 58.200 -0.074 0.000 0.911 86 S CB 0.023 63.191 63.200 -0.053 0.000 0.780 86 S HN 0.515 nan 8.310 nan 0.000 0.514 87 G N 0.854 109.544 108.800 -0.182 0.000 2.132 87 G HA2 -0.240 3.768 3.960 0.081 0.000 0.234 87 G HA3 -0.240 3.768 3.960 0.081 0.000 0.234 87 G C 0.081 174.898 174.900 -0.138 0.000 0.989 87 G CA 0.050 45.013 45.100 -0.229 0.000 0.676 87 G HN 0.625 nan 8.290 nan 0.000 0.522 88 S N -0.136 115.515 115.700 -0.081 0.000 2.563 88 S HA 0.256 4.775 4.470 0.081 0.000 0.284 88 S C 0.928 175.526 174.600 -0.002 0.000 1.331 88 S CA 0.164 58.349 58.200 -0.024 0.000 1.047 88 S CB 0.806 64.012 63.200 0.010 0.000 0.859 88 S HN 0.407 nan 8.310 nan 0.000 0.514 89 K N 2.379 122.803 120.400 0.040 0.000 2.480 89 K HA 0.130 4.498 4.320 0.081 0.000 0.241 89 K C 1.148 177.830 176.600 0.136 0.000 1.261 89 K CA -0.043 56.290 56.287 0.077 0.000 1.193 89 K CB -0.584 31.971 32.500 0.092 0.000 1.598 89 K HN 0.600 nan 8.250 nan 0.000 0.278 90 I N -2.329 118.319 120.570 0.131 0.000 3.111 90 I HA -0.063 4.155 4.170 0.081 0.000 0.272 90 I C 0.740 177.042 176.117 0.308 0.000 1.268 90 I CA 0.315 61.761 61.300 0.244 0.000 1.467 90 I CB -0.069 38.081 38.000 0.250 0.000 1.087 90 I HN 0.114 nan 8.210 nan 0.000 0.467 91 N N 1.880 120.694 118.700 0.191 0.000 2.671 91 N HA -0.058 4.731 4.740 0.081 0.000 0.274 91 N C 0.669 176.249 175.510 0.116 0.000 1.188 91 N CA -0.248 52.888 53.050 0.144 0.000 1.065 91 N CB -0.161 38.413 38.487 0.145 0.000 1.415 91 N HN 0.562 nan 8.380 nan 0.000 0.511 92 Y N 0.387 120.813 120.300 0.210 0.000 2.439 92 Y HA 0.026 4.630 4.550 0.089 0.000 0.292 92 Y C 2.050 178.066 175.900 0.193 0.000 1.130 92 Y CA 1.000 59.204 58.100 0.173 0.000 1.254 92 Y CB -0.970 37.577 38.460 0.145 0.000 1.000 92 Y HN 0.301 nan 8.280 nan 0.000 0.554 93 T N -2.284 112.335 114.554 0.109 0.000 3.023 93 T HA -0.003 4.396 4.350 0.081 0.000 0.266 93 T C 1.168 176.090 174.700 0.371 0.000 1.093 93 T CA 1.148 63.431 62.100 0.305 0.000 1.129 93 T CB -0.209 68.942 68.868 0.471 0.000 0.899 93 T HN 0.573 nan 8.240 nan 0.000 0.491 94 E N 0.623 120.984 120.200 0.269 0.000 2.498 94 E HA 0.130 4.529 4.350 0.081 0.000 0.203 94 E C -0.233 176.481 176.600 0.190 0.000 1.013 94 E CA -0.076 56.473 56.400 0.249 0.000 0.927 94 E CB 0.221 30.007 29.700 0.143 0.000 1.012 94 E HN 0.373 nan 8.360 nan 0.000 0.482 95 D N 1.702 122.214 120.400 0.186 0.000 2.803 95 D HA -0.192 4.496 4.640 0.081 0.000 0.233 95 D C -0.879 175.508 176.300 0.146 0.000 1.182 95 D CA 0.852 54.950 54.000 0.163 0.000 0.726 95 D CB -0.626 40.261 40.800 0.145 0.000 0.987 95 D HN 0.108 nan 8.370 nan 0.000 0.412 96 R N -0.193 120.395 120.500 0.146 0.000 2.795 96 R HA 0.840 5.228 4.340 0.081 0.000 0.275 96 R C 0.032 176.408 176.300 0.127 0.000 0.981 96 R CA -0.449 55.742 56.100 0.152 0.000 0.917 96 R CB 1.608 32.002 30.300 0.158 0.000 1.202 96 R HN 0.159 nan 8.270 nan 0.000 0.469 97 A N 1.148 124.049 122.820 0.135 0.000 2.310 97 A HA 0.471 4.840 4.320 0.081 0.000 0.260 97 A C -0.469 177.135 177.584 0.033 0.000 1.112 97 A CA -0.272 51.786 52.037 0.034 0.000 0.804 97 A CB 0.658 19.612 19.000 -0.077 0.000 1.081 97 A HN 0.367 nan 8.150 nan 0.000 0.499 98 V N 1.038 120.858 119.914 -0.158 0.000 2.439 98 V HA 0.293 4.462 4.120 0.081 0.000 0.277 98 V C -0.401 175.434 176.094 -0.432 0.000 1.008 98 V CA 0.151 62.261 62.300 -0.317 0.000 0.846 98 V CB 0.538 31.879 31.823 -0.802 0.000 1.031 98 V HN 0.694 nan 8.190 nan 0.000 0.441 99 L N 4.619 125.735 121.223 -0.179 0.000 3.193 99 L HA 0.301 4.690 4.340 0.081 0.000 0.305 99 L C 1.894 178.727 176.870 -0.061 0.000 1.299 99 L CA -0.281 54.363 54.840 -0.326 0.000 0.904 99 L CB 0.136 41.814 42.059 -0.635 0.000 1.331 99 L HN 0.803 nan 8.230 nan 0.000 0.588 100 H N -0.507 118.578 119.070 0.025 0.000 2.457 100 H HA -0.122 4.482 4.556 0.080 0.000 0.297 100 H C 1.918 177.163 175.328 -0.139 0.000 1.092 100 H CA 1.718 57.807 56.048 0.067 0.000 1.309 100 H CB -0.602 29.224 29.762 0.107 0.000 1.382 100 H HN 0.439 nan 8.280 nan 0.000 0.535 101 V N -0.535 119.079 119.914 -0.499 0.000 2.759 101 V HA 0.013 4.182 4.120 0.081 0.000 0.256 101 V C 2.748 178.675 176.094 -0.279 0.000 1.080 101 V CA 1.240 63.270 62.300 -0.451 0.000 1.101 101 V CB -1.067 30.241 31.823 -0.859 0.000 0.698 101 V HN 0.497 nan 8.190 nan 0.000 0.477 102 A N 0.727 123.395 122.820 -0.254 0.000 1.968 102 A HA 0.107 4.476 4.320 0.081 0.000 0.217 102 A C 2.171 179.749 177.584 -0.011 0.000 1.169 102 A CA 1.626 53.553 52.037 -0.184 0.000 0.638 102 A CB -0.560 18.222 19.000 -0.364 0.000 0.812 102 A HN 0.574 nan 8.150 nan 0.000 0.446 103 L N -0.186 121.116 121.223 0.132 0.000 2.131 103 L HA -0.153 4.235 4.340 0.081 0.000 0.210 103 L C 2.350 179.300 176.870 0.133 0.000 1.092 103 L CA 1.555 56.548 54.840 0.256 0.000 0.759 103 L CB -0.366 41.935 42.059 0.403 0.000 0.903 103 L HN 0.539 nan 8.230 nan 0.000 0.435 104 R N -0.564 119.934 120.500 -0.005 0.000 2.546 104 R HA 0.087 4.476 4.340 0.081 0.000 0.320 104 R C 0.188 176.382 176.300 -0.176 0.000 1.021 104 R CA -0.205 55.847 56.100 -0.079 0.000 1.088 104 R CB -0.730 29.469 30.300 -0.168 0.000 1.278 104 R HN 0.043 nan 8.270 nan 0.000 0.557 105 N N 2.377 120.972 118.700 -0.174 0.000 2.605 105 N HA -0.005 4.783 4.740 0.081 0.000 0.282 105 N C 0.535 175.787 175.510 -0.429 0.000 1.206 105 N CA -0.122 52.746 53.050 -0.304 0.000 1.074 105 N CB 0.478 38.885 38.487 -0.134 0.000 1.434 105 N HN 0.065 nan 8.380 nan 0.000 0.506 106 R N 0.543 120.554 120.500 -0.815 0.000 2.148 106 R HA -0.083 4.306 4.340 0.081 0.000 0.227 106 R C 1.845 178.014 176.300 -0.220 0.000 1.103 106 R CA 1.054 56.912 56.100 -0.403 0.000 0.983 106 R CB -1.075 29.060 30.300 -0.276 0.000 0.874 106 R HN 0.655 nan 8.270 nan 0.000 0.451 107 S N 1.016 116.576 115.700 -0.234 0.000 2.447 107 S HA -0.114 4.405 4.470 0.081 0.000 0.233 107 S C 0.690 175.276 174.600 -0.024 0.000 1.006 107 S CA 0.568 58.761 58.200 -0.012 0.000 0.957 107 S CB -0.220 63.047 63.200 0.113 0.000 0.773 107 S HN 0.293 nan 8.310 nan 0.000 0.507 108 N N 0.889 119.551 118.700 -0.062 0.000 2.713 108 N HA -0.126 4.663 4.740 0.081 0.000 0.251 108 N C -0.728 174.763 175.510 -0.032 0.000 1.117 108 N CA 1.416 54.441 53.050 -0.042 0.000 0.770 108 N CB -2.460 36.016 38.487 -0.019 0.000 1.137 108 N HN 0.575 nan 8.380 nan 0.000 0.566 109 T N 2.282 116.823 114.554 -0.023 0.000 2.908 109 T HA 0.149 4.547 4.350 0.081 0.000 0.301 109 T C -2.093 172.578 174.700 -0.049 0.000 1.019 109 T CA -0.374 61.712 62.100 -0.024 0.000 1.152 109 T CB 0.707 69.571 68.868 -0.007 0.000 0.966 109 T HN 0.034 nan 8.240 nan 0.000 0.540 110 P HA 0.185 nan 4.420 nan 0.000 0.264 110 P C -0.575 176.664 177.300 -0.102 0.000 1.183 110 P CA 0.189 63.242 63.100 -0.078 0.000 0.763 110 P CB 0.253 31.915 31.700 -0.064 0.000 0.807 111 I N 3.435 123.915 120.570 -0.150 0.000 2.447 111 I HA 0.297 4.515 4.170 0.081 0.000 0.287 111 I C 0.284 176.261 176.117 -0.234 0.000 1.023 111 I CA -0.712 60.469 61.300 -0.198 0.000 1.083 111 I CB 1.774 39.615 38.000 -0.265 0.000 1.245 111 I HN 0.074 nan 8.210 nan 0.000 0.434 112 K N 5.490 125.772 120.400 -0.196 0.000 2.159 112 K HA 0.733 5.101 4.320 0.081 0.000 0.266 112 K C -1.118 175.360 176.600 -0.203 0.000 0.975 112 K CA -0.773 55.409 56.287 -0.175 0.000 0.865 112 K CB 2.683 35.116 32.500 -0.112 0.000 1.087 112 K HN 0.254 nan 8.250 nan 0.000 0.446 113 V N 2.726 122.525 119.914 -0.192 0.000 2.531 113 V HA 0.103 4.272 4.120 0.081 0.000 0.301 113 V C -0.399 175.661 176.094 -0.057 0.000 1.034 113 V CA -0.799 61.413 62.300 -0.145 0.000 0.865 113 V CB 1.528 33.237 31.823 -0.190 0.000 0.995 113 V HN 0.873 nan 8.190 nan 0.000 0.424 114 D N 3.910 124.293 120.400 -0.028 0.000 2.708 114 D HA -0.201 4.488 4.640 0.081 0.000 0.236 114 D C 1.352 177.643 176.300 -0.014 0.000 1.146 114 D CA 1.624 55.623 54.000 -0.003 0.000 0.662 114 D CB -1.026 39.789 40.800 0.025 0.000 1.059 114 D HN 1.495 nan 8.370 nan 0.000 0.428 115 G N -0.161 108.620 108.800 -0.032 0.000 2.189 115 G HA2 -0.386 3.623 3.960 0.081 0.000 0.267 115 G HA3 -0.386 3.623 3.960 0.081 0.000 0.267 115 G C 0.319 175.196 174.900 -0.039 0.000 0.975 115 G CA 0.984 46.063 45.100 -0.034 0.000 0.644 115 G HN 0.626 nan 8.290 nan 0.000 0.537 116 K N 0.661 121.033 120.400 -0.047 0.000 2.323 116 K HA 0.446 4.814 4.320 0.081 0.000 0.259 116 K C -0.628 175.920 176.600 -0.086 0.000 0.947 116 K CA -0.875 55.382 56.287 -0.049 0.000 0.819 116 K CB 0.910 33.395 32.500 -0.025 0.000 1.109 116 K HN 0.009 nan 8.250 nan 0.000 0.429 117 D N 3.426 123.775 120.400 -0.085 0.000 2.487 117 D HA -0.070 4.619 4.640 0.081 0.000 0.243 117 D C 1.085 177.301 176.300 -0.139 0.000 1.154 117 D CA 0.018 53.950 54.000 -0.113 0.000 0.876 117 D CB 1.234 41.985 40.800 -0.082 0.000 1.161 117 D HN 0.346 nan 8.370 nan 0.000 0.478 118 V N 2.265 122.047 119.914 -0.219 0.000 3.129 118 V HA -0.100 4.068 4.120 0.081 0.000 0.259 118 V C 2.013 177.975 176.094 -0.219 0.000 1.116 118 V CA 0.323 62.462 62.300 -0.268 0.000 1.127 118 V CB -0.403 31.115 31.823 -0.507 0.000 0.742 118 V HN 0.421 nan 8.190 nan 0.000 0.474 119 M N 0.793 120.296 119.600 -0.161 0.000 2.117 119 M HA 0.028 4.557 4.480 0.081 0.000 0.262 119 M C 0.241 176.517 176.300 -0.041 0.000 1.065 119 M CA 1.487 56.730 55.300 -0.095 0.000 1.114 119 M CB -2.652 29.902 32.600 -0.077 0.000 1.361 119 M HN 0.328 nan 8.290 nan 0.000 0.408 120 P HA -0.160 nan 4.420 nan 0.000 0.216 120 P C 1.480 178.805 177.300 0.041 0.000 1.153 120 P CA 1.249 64.354 63.100 0.009 0.000 0.858 120 P CB -0.076 31.625 31.700 0.003 0.000 0.789 121 E N -0.728 119.474 120.200 0.003 0.000 2.107 121 E HA -0.071 4.328 4.350 0.081 0.000 0.191 121 E C 2.152 178.851 176.600 0.165 0.000 0.982 121 E CA 0.706 57.156 56.400 0.084 0.000 0.809 121 E CB -0.987 28.723 29.700 0.018 0.000 0.756 121 E HN 0.057 nan 8.360 nan 0.000 0.459 122 V N 2.659 122.556 119.914 -0.028 0.000 2.252 122 V HA -0.288 3.880 4.120 0.081 0.000 0.249 122 V C 1.944 178.214 176.094 0.293 0.000 1.056 122 V CA 1.943 64.361 62.300 0.197 0.000 1.022 122 V CB -0.530 31.364 31.823 0.118 0.000 0.641 122 V HN 0.226 nan 8.190 nan 0.000 0.445 123 N N -0.325 118.485 118.700 0.183 0.000 2.270 123 N HA -0.131 4.657 4.740 0.081 0.000 0.181 123 N C 1.934 177.560 175.510 0.193 0.000 1.016 123 N CA 1.140 54.300 53.050 0.183 0.000 0.870 123 N CB -0.450 38.107 38.487 0.116 0.000 0.979 123 N HN 0.486 nan 8.380 nan 0.000 0.431 124 R N 0.957 121.570 120.500 0.188 0.000 2.073 124 R HA -0.047 4.341 4.340 0.081 0.000 0.234 124 R C 1.685 178.110 176.300 0.207 0.000 1.134 124 R CA 1.145 57.348 56.100 0.171 0.000 0.952 124 R CB -0.110 30.285 30.300 0.159 0.000 0.850 124 R HN -0.037 nan 8.270 nan 0.000 0.433 125 V N 1.442 121.540 119.914 0.308 0.000 2.427 125 V HA -0.211 3.958 4.120 0.081 0.000 0.248 125 V C 2.416 178.711 176.094 0.335 0.000 1.051 125 V CA 1.464 63.957 62.300 0.322 0.000 1.048 125 V CB -0.413 31.647 31.823 0.396 0.000 0.666 125 V HN 0.322 nan 8.190 nan 0.000 0.456 126 L N -0.053 121.392 121.223 0.369 0.000 2.042 126 L HA -0.222 4.167 4.340 0.081 0.000 0.210 126 L C 2.417 179.411 176.870 0.206 0.000 1.076 126 L CA 1.700 56.799 54.840 0.432 0.000 0.749 126 L CB -0.755 41.607 42.059 0.505 0.000 0.893 126 L HN 0.345 nan 8.230 nan 0.000 0.432 127 D N -0.165 120.317 120.400 0.136 0.000 2.144 127 D HA -0.197 4.491 4.640 0.081 0.000 0.199 127 D C 2.105 178.405 176.300 -0.000 0.000 0.984 127 D CA 1.086 55.094 54.000 0.013 0.000 0.834 127 D CB -0.063 40.770 40.800 0.054 0.000 0.955 127 D HN 0.239 nan 8.370 nan 0.000 0.465 128 K N 0.178 120.635 120.400 0.096 0.000 2.057 128 K HA -0.091 4.277 4.320 0.081 0.000 0.207 128 K C 2.191 178.969 176.600 0.297 0.000 1.049 128 K CA 0.867 57.240 56.287 0.142 0.000 0.931 128 K CB -0.033 32.510 32.500 0.072 0.000 0.714 128 K HN 0.070 nan 8.250 nan 0.000 0.440 129 M N 0.653 120.431 119.600 0.296 0.000 2.117 129 M HA -0.193 4.335 4.480 0.081 0.000 0.262 129 M C 2.334 178.585 176.300 -0.082 0.000 1.065 129 M CA 1.668 57.081 55.300 0.189 0.000 1.114 129 M CB -0.283 32.439 32.600 0.202 0.000 1.361 129 M HN 0.081 nan 8.290 nan 0.000 0.408 130 K N -0.062 119.980 120.400 -0.595 0.000 2.032 130 K HA -0.191 4.177 4.320 0.081 0.000 0.209 130 K C 2.259 178.696 176.600 -0.272 0.000 1.048 130 K CA 1.900 57.628 56.287 -0.932 0.000 0.927 130 K CB -0.194 31.581 32.500 -1.209 0.000 0.712 130 K HN 0.191 nan 8.250 nan 0.000 0.441 131 S N -0.192 115.446 115.700 -0.103 0.000 2.356 131 S HA -0.174 4.344 4.470 0.081 0.000 0.223 131 S C 1.789 176.461 174.600 0.120 0.000 1.032 131 S CA 1.189 59.407 58.200 0.029 0.000 1.005 131 S CB -0.493 62.753 63.200 0.077 0.000 0.867 131 S HN 0.446 nan 8.310 nan 0.000 0.449 132 F N 1.855 121.832 119.950 0.045 0.000 2.102 132 F HA -0.112 4.465 4.527 0.082 0.000 0.298 132 F C 2.570 178.338 175.800 -0.053 0.000 1.105 132 F CA 1.434 59.460 58.000 0.044 0.000 1.239 132 F CB -1.033 38.048 39.000 0.134 0.000 0.991 132 F HN 0.315 nan 8.300 nan 0.000 0.474 133 C N 0.406 119.668 119.300 -0.063 0.000 2.413 133 C HA -0.218 4.290 4.460 0.081 0.000 0.276 133 C C 2.833 177.741 174.990 -0.137 0.000 1.248 133 C CA 1.409 60.342 59.018 -0.142 0.000 1.742 133 C CB -1.222 26.525 27.740 0.012 0.000 2.017 133 C HN 0.573 nan 8.230 nan 0.000 0.481 134 Q N 0.947 120.704 119.800 -0.072 0.000 2.096 134 Q HA -0.177 4.212 4.340 0.081 0.000 0.204 134 Q C 2.348 178.318 176.000 -0.050 0.000 0.982 134 Q CA 1.669 57.448 55.803 -0.041 0.000 0.850 134 Q CB -0.291 28.439 28.738 -0.013 0.000 0.901 134 Q HN 0.648 nan 8.270 nan 0.000 0.422 135 R N -0.723 119.742 120.500 -0.059 0.000 2.075 135 R HA -0.069 4.319 4.340 0.081 0.000 0.232 135 R C 2.459 178.734 176.300 -0.042 0.000 1.126 135 R CA 1.392 57.497 56.100 0.009 0.000 0.963 135 R CB -0.109 30.283 30.300 0.153 0.000 0.858 135 R HN 0.104 nan 8.270 nan 0.000 0.435 136 V N 0.650 120.392 119.914 -0.287 0.000 2.302 136 V HA -0.169 4.000 4.120 0.081 0.000 0.243 136 V C 2.199 178.200 176.094 -0.155 0.000 1.036 136 V CA 1.571 63.680 62.300 -0.319 0.000 1.020 136 V CB -0.428 30.974 31.823 -0.701 0.000 0.657 136 V HN 0.242 nan 8.190 nan 0.000 0.453 137 R N 1.062 121.475 120.500 -0.145 0.000 2.096 137 R HA -0.136 4.253 4.340 0.081 0.000 0.235 137 R C 2.499 178.779 176.300 -0.033 0.000 1.127 137 R CA 1.654 57.711 56.100 -0.072 0.000 0.968 137 R CB -0.512 29.756 30.300 -0.053 0.000 0.861 137 R HN 0.689 nan 8.270 nan 0.000 0.440 138 S N -0.830 114.855 115.700 -0.025 0.000 2.474 138 S HA 0.005 4.524 4.470 0.081 0.000 0.235 138 S C 1.569 176.173 174.600 0.007 0.000 0.997 138 S CA 0.747 58.945 58.200 -0.003 0.000 0.949 138 S CB 0.177 63.380 63.200 0.004 0.000 0.766 138 S HN 0.540 nan 8.310 nan 0.000 0.517 139 G N 0.998 109.804 108.800 0.011 0.000 2.176 139 G HA2 -0.259 3.749 3.960 0.081 0.000 0.253 139 G HA3 -0.259 3.749 3.960 0.081 0.000 0.253 139 G C 0.396 175.324 174.900 0.047 0.000 0.979 139 G CA 0.402 45.520 45.100 0.029 0.000 0.641 139 G HN 0.506 nan 8.290 nan 0.000 0.530 140 D N -0.952 119.480 120.400 0.053 0.000 2.144 140 D HA -0.017 4.671 4.640 0.081 0.000 0.200 140 D C 1.225 177.573 176.300 0.080 0.000 0.978 140 D CA 0.480 54.512 54.000 0.053 0.000 0.833 140 D CB -0.074 40.755 40.800 0.048 0.000 0.961 140 D HN 0.523 nan 8.370 nan 0.000 0.470 141 W N 2.707 123.964 121.300 -0.073 0.000 2.381 141 W HA 0.096 4.805 4.660 0.082 0.000 0.321 141 W C -0.200 176.283 176.519 -0.059 0.000 1.407 141 W CA 0.091 57.392 57.345 -0.073 0.000 1.274 141 W CB 0.334 29.708 29.460 -0.142 0.000 1.310 141 W HN -0.252 nan 8.180 nan 0.000 0.551 142 K N 4.580 124.902 120.400 -0.131 0.000 2.203 142 K HA 0.497 4.866 4.320 0.081 0.000 0.251 142 K C 0.465 177.032 176.600 -0.056 0.000 0.944 142 K CA -0.621 55.644 56.287 -0.036 0.000 0.829 142 K CB 1.677 34.139 32.500 -0.063 0.000 1.125 142 K HN 0.599 nan 8.250 nan 0.000 0.430 143 G N 0.414 109.256 108.800 0.070 0.000 2.588 143 G HA2 0.061 4.070 3.960 0.081 0.000 0.278 143 G HA3 0.061 4.070 3.960 0.081 0.000 0.278 143 G C 0.672 175.747 174.900 0.291 0.000 1.307 143 G CA -0.191 45.006 45.100 0.162 0.000 1.016 143 G HN 0.727 nan 8.290 nan 0.000 0.503 144 Y N -1.910 118.755 120.300 0.609 0.000 2.497 144 Y HA -0.002 4.597 4.550 0.081 0.000 0.292 144 Y C 2.203 178.207 175.900 0.172 0.000 1.137 144 Y CA 1.470 59.783 58.100 0.355 0.000 1.285 144 Y CB -0.378 38.329 38.460 0.410 0.000 0.991 144 Y HN 0.339 nan 8.280 nan 0.000 0.556 145 T N -3.593 110.709 114.554 -0.421 0.000 3.105 145 T HA 0.467 4.865 4.350 0.081 0.000 0.253 145 T C 1.365 175.984 174.700 -0.134 0.000 1.047 145 T CA 0.117 62.011 62.100 -0.344 0.000 0.944 145 T CB -0.119 68.453 68.868 -0.494 0.000 1.016 145 T HN 0.884 nan 8.240 nan 0.000 0.544 146 G N 1.398 110.161 108.800 -0.061 0.000 2.142 146 G HA2 -0.197 3.811 3.960 0.081 0.000 0.225 146 G HA3 -0.197 3.811 3.960 0.081 0.000 0.225 146 G C -0.264 174.625 174.900 -0.018 0.000 1.015 146 G CA -0.179 44.902 45.100 -0.031 0.000 0.716 146 G HN 0.661 nan 8.290 nan 0.000 0.508 147 K N 0.399 120.798 120.400 -0.001 0.000 2.156 147 K HA 0.627 4.995 4.320 0.081 0.000 0.254 147 K C 0.455 177.089 176.600 0.057 0.000 0.950 147 K CA -0.616 55.683 56.287 0.021 0.000 0.849 147 K CB 1.486 33.996 32.500 0.017 0.000 1.100 147 K HN 0.119 nan 8.250 nan 0.000 0.434 148 S N 1.697 117.429 115.700 0.053 0.000 2.579 148 S HA 0.133 4.651 4.470 0.081 0.000 0.275 148 S C 0.462 175.113 174.600 0.085 0.000 1.345 148 S CA -0.529 57.713 58.200 0.071 0.000 1.031 148 S CB 0.263 63.491 63.200 0.048 0.000 0.892 148 S HN 0.308 nan 8.310 nan 0.000 0.529 149 I N 3.071 123.694 120.570 0.089 0.000 2.496 149 I HA 0.078 4.296 4.170 0.081 0.000 0.285 149 I C 1.698 177.837 176.117 0.035 0.000 1.080 149 I CA 0.348 61.685 61.300 0.063 0.000 1.404 149 I CB 0.418 38.419 38.000 0.001 0.000 1.403 149 I HN 0.869 nan 8.210 nan 0.000 0.539 150 T N 0.560 115.143 114.554 0.049 0.000 2.969 150 T HA 0.234 4.632 4.350 0.081 0.000 0.250 150 T C 0.382 175.123 174.700 0.070 0.000 1.021 150 T CA -0.095 62.039 62.100 0.057 0.000 1.003 150 T CB 0.544 69.458 68.868 0.076 0.000 1.040 150 T HN 0.507 nan 8.240 nan 0.000 0.492 151 D N 1.151 121.577 120.400 0.043 0.000 2.879 151 D HA 0.438 5.127 4.640 0.081 0.000 0.236 151 D C -1.070 175.182 176.300 -0.079 0.000 1.171 151 D CA -0.509 53.528 54.000 0.063 0.000 0.868 151 D CB 2.502 43.338 40.800 0.061 0.000 1.598 151 D HN 0.103 nan 8.370 nan 0.000 0.497 152 I N 2.403 122.935 120.570 -0.065 0.000 2.404 152 I HA 0.404 4.623 4.170 0.081 0.000 0.293 152 I C -0.219 175.752 176.117 -0.242 0.000 0.992 152 I CA -0.688 60.488 61.300 -0.207 0.000 1.149 152 I CB 1.556 39.441 38.000 -0.193 0.000 1.315 152 I HN 0.256 nan 8.210 nan 0.000 0.446 153 I N 5.234 125.561 120.570 -0.404 0.000 2.411 153 I HA 0.261 4.479 4.170 0.081 0.000 0.284 153 I C 0.112 176.067 176.117 -0.270 0.000 1.012 153 I CA -0.343 60.741 61.300 -0.360 0.000 1.119 153 I CB 1.102 38.814 38.000 -0.480 0.000 1.261 153 I HN 0.435 nan 8.210 nan 0.000 0.448 154 N N 6.649 125.126 118.700 -0.371 0.000 2.422 154 N HA 0.502 5.291 4.740 0.081 0.000 0.264 154 N C -1.030 174.427 175.510 -0.087 0.000 1.063 154 N CA -0.141 52.765 53.050 -0.240 0.000 0.959 154 N CB 0.692 38.979 38.487 -0.333 0.000 1.087 154 N HN 0.475 nan 8.380 nan 0.000 0.483 155 I N 2.912 123.468 120.570 -0.024 0.000 2.355 155 I HA 0.612 4.830 4.170 0.081 0.000 0.288 155 I C 0.627 176.730 176.117 -0.023 0.000 0.999 155 I CA -0.563 60.725 61.300 -0.019 0.000 1.163 155 I CB 1.393 39.384 38.000 -0.016 0.000 1.316 155 I HN 0.607 nan 8.210 nan 0.000 0.454 156 G N 6.063 114.860 108.800 -0.006 0.000 2.489 156 G HA2 0.575 4.583 3.960 0.081 0.000 0.291 156 G HA3 0.575 4.583 3.960 0.081 0.000 0.291 156 G C -2.099 172.806 174.900 0.008 0.000 1.487 156 G CA -0.470 44.626 45.100 -0.007 0.000 0.795 156 G HN 0.508 nan 8.290 nan 0.000 0.513 157 I N -0.143 120.422 120.570 -0.007 0.000 2.969 157 I HA 0.679 4.898 4.170 0.081 0.000 0.307 157 I C 1.067 177.168 176.117 -0.027 0.000 1.149 157 I CA 0.773 62.070 61.300 -0.006 0.000 1.008 157 I CB 2.030 40.026 38.000 -0.007 0.000 1.232 157 I HN 1.935 nan 8.210 nan 0.000 0.435 158 G N 3.678 112.452 108.800 -0.043 0.000 2.596 158 G HA2 -0.345 3.664 3.960 0.081 0.000 0.304 158 G HA3 -0.345 3.664 3.960 0.081 0.000 0.304 158 G C 0.911 175.753 174.900 -0.096 0.000 1.189 158 G CA 0.488 45.542 45.100 -0.077 0.000 0.986 158 G HN 1.349 nan 8.290 nan 0.000 0.548 159 G N -0.608 108.132 108.800 -0.099 0.000 2.470 159 G HA2 0.111 4.120 3.960 0.081 0.000 0.220 159 G HA3 0.111 4.120 3.960 0.081 0.000 0.220 159 G C 1.852 176.706 174.900 -0.077 0.000 1.121 159 G CA 1.971 47.006 45.100 -0.108 0.000 0.766 159 G HN 1.147 nan 8.290 nan 0.000 0.553 160 S N -0.563 115.110 115.700 -0.045 0.000 2.593 160 S HA 0.101 4.620 4.470 0.081 0.000 0.217 160 S C 1.407 176.001 174.600 -0.010 0.000 0.966 160 S CA 0.896 59.079 58.200 -0.029 0.000 0.914 160 S CB 0.206 63.411 63.200 0.008 0.000 0.776 160 S HN 0.636 nan 8.310 nan 0.000 0.523 161 D N 0.502 120.885 120.400 -0.029 0.000 2.932 161 D HA 0.190 4.878 4.640 0.081 0.000 0.294 161 D C 1.657 177.867 176.300 -0.150 0.000 1.119 161 D CA -0.002 53.986 54.000 -0.020 0.000 0.980 161 D CB -0.302 40.502 40.800 0.006 0.000 1.361 161 D HN 0.138 nan 8.370 nan 0.000 0.466 162 L N 0.544 121.688 121.223 -0.131 0.000 2.056 162 L HA 0.106 4.495 4.340 0.081 0.000 0.207 162 L C 2.484 179.290 176.870 -0.107 0.000 1.078 162 L CA 1.503 56.262 54.840 -0.134 0.000 0.749 162 L CB -0.739 41.254 42.059 -0.111 0.000 0.901 162 L HN 0.248 nan 8.230 nan 0.000 0.433 163 G N 0.744 109.524 108.800 -0.034 0.000 2.511 163 G HA2 -0.211 3.798 3.960 0.081 0.000 0.216 163 G HA3 -0.211 3.798 3.960 0.081 0.000 0.216 163 G C -0.754 173.938 174.900 -0.346 0.000 1.218 163 G CA 0.772 45.750 45.100 -0.203 0.000 0.788 163 G HN 0.308 nan 8.290 nan 0.000 0.560 164 P HA -0.065 nan 4.420 nan 0.000 0.216 164 P C 2.110 179.136 177.300 -0.457 0.000 1.150 164 P CA 0.584 63.568 63.100 -0.194 0.000 0.837 164 P CB -0.130 31.604 31.700 0.057 0.000 0.786 165 L N -1.441 119.220 121.223 -0.937 0.000 1.994 165 L HA -0.168 4.221 4.340 0.081 0.000 0.208 165 L C 2.389 178.930 176.870 -0.547 0.000 1.071 165 L CA 1.813 55.916 54.840 -1.229 0.000 0.745 165 L CB -0.597 40.818 42.059 -1.073 0.000 0.892 165 L HN -0.058 nan 8.230 nan 0.000 0.431 166 M N -0.820 118.531 119.600 -0.415 0.000 2.117 166 M HA -0.158 4.370 4.480 0.081 0.000 0.262 166 M C 2.115 178.279 176.300 -0.227 0.000 1.065 166 M CA 1.905 57.023 55.300 -0.302 0.000 1.114 166 M CB -0.461 31.944 32.600 -0.326 0.000 1.361 166 M HN 0.216 nan 8.290 nan 0.000 0.408 167 V N 0.714 120.466 119.914 -0.270 0.000 2.358 167 V HA -0.231 3.937 4.120 0.081 0.000 0.246 167 V C 2.623 178.677 176.094 -0.066 0.000 1.047 167 V CA 2.222 64.414 62.300 -0.180 0.000 1.035 167 V CB -1.560 30.126 31.823 -0.227 0.000 0.658 167 V HN 0.668 nan 8.190 nan 0.000 0.452 168 T N -2.182 112.351 114.554 -0.036 0.000 2.788 168 T HA -0.184 4.214 4.350 0.081 0.000 0.268 168 T C 1.723 176.486 174.700 0.105 0.000 1.044 168 T CA 1.302 63.466 62.100 0.107 0.000 1.139 168 T CB -0.283 68.673 68.868 0.147 0.000 0.867 168 T HN 0.407 nan 8.240 nan 0.000 0.454 169 E N 1.886 122.109 120.200 0.038 0.000 2.051 169 E HA 0.010 4.409 4.350 0.081 0.000 0.192 169 E C 2.676 179.360 176.600 0.139 0.000 0.991 169 E CA 1.410 57.889 56.400 0.131 0.000 0.799 169 E CB -0.792 28.979 29.700 0.118 0.000 0.748 169 E HN 0.685 nan 8.360 nan 0.000 0.449 170 A N 0.784 123.647 122.820 0.072 0.000 1.972 170 A HA -0.081 4.287 4.320 0.081 0.000 0.219 170 A C 2.017 179.566 177.584 -0.057 0.000 1.169 170 A CA 0.915 52.996 52.037 0.074 0.000 0.635 170 A CB -0.284 18.748 19.000 0.054 0.000 0.810 170 A HN 0.175 nan 8.150 nan 0.000 0.446 171 L N -1.212 119.979 121.223 -0.052 0.000 2.872 171 L HA 0.139 4.528 4.340 0.081 0.000 0.245 171 L C 1.677 178.517 176.870 -0.049 0.000 1.211 171 L CA -0.196 54.644 54.840 -0.000 0.000 1.013 171 L CB 0.159 42.218 42.059 0.000 0.000 1.326 171 L HN 0.172 nan 8.230 nan 0.000 0.525 172 K N 1.997 122.258 120.400 -0.231 0.000 2.089 172 K HA -0.159 4.210 4.320 0.081 0.000 0.210 172 K C -0.725 175.716 176.600 -0.265 0.000 1.048 172 K CA 1.948 58.120 56.287 -0.193 0.000 0.926 172 K CB -1.017 31.410 32.500 -0.122 0.000 0.714 172 K HN 0.120 nan 8.250 nan 0.000 0.448 173 P HA -0.129 nan 4.420 nan 0.000 0.221 173 P C 0.214 177.186 177.300 -0.545 0.000 1.145 173 P CA 1.204 64.014 63.100 -0.483 0.000 0.795 173 P CB -0.054 31.214 31.700 -0.719 0.000 0.775 174 Y N -1.127 119.018 120.300 -0.258 0.000 2.470 174 Y HA 0.101 4.699 4.550 0.081 0.000 0.284 174 Y C 1.887 177.686 175.900 -0.168 0.000 1.188 174 Y CA 0.310 58.255 58.100 -0.259 0.000 1.269 174 Y CB -0.490 37.666 38.460 -0.506 0.000 1.094 174 Y HN 0.045 nan 8.280 nan 0.000 0.518 175 S N -1.314 114.290 115.700 -0.159 0.000 2.540 175 S HA 0.146 4.665 4.470 0.081 0.000 0.218 175 S C 0.359 174.833 174.600 -0.210 0.000 0.977 175 S CA -0.605 57.392 58.200 -0.338 0.000 0.918 175 S CB -0.115 62.586 63.200 -0.833 0.000 0.806 175 S HN 0.109 nan 8.310 nan 0.000 0.496 176 K N 1.362 121.697 120.400 -0.107 0.000 2.451 176 K HA 0.340 4.709 4.320 0.081 0.000 0.280 176 K C 1.196 177.776 176.600 -0.033 0.000 1.020 176 K CA 0.896 57.148 56.287 -0.058 0.000 1.008 176 K CB 0.170 32.645 32.500 -0.042 0.000 0.917 176 K HN 0.467 nan 8.250 nan 0.000 0.478 177 G N 2.078 110.863 108.800 -0.025 0.000 2.225 177 G HA2 -0.236 3.772 3.960 0.081 0.000 0.254 177 G HA3 -0.236 3.772 3.960 0.081 0.000 0.254 177 G C 0.451 175.341 174.900 -0.015 0.000 0.988 177 G CA -0.106 44.987 45.100 -0.011 0.000 0.625 177 G HN 0.852 nan 8.290 nan 0.000 0.527 178 G N 0.548 109.326 108.800 -0.038 0.000 2.477 178 G HA2 0.708 4.717 3.960 0.081 0.000 0.304 178 G HA3 0.708 4.717 3.960 0.081 0.000 0.304 178 G C -1.614 173.302 174.900 0.025 0.000 1.175 178 G CA -0.495 44.590 45.100 -0.024 0.000 0.907 178 G HN 0.285 nan 8.290 nan 0.000 0.509 179 P HA 0.195 nan 4.420 nan 0.000 0.272 179 P C -0.240 177.145 177.300 0.141 0.000 1.230 179 P CA -0.370 62.771 63.100 0.067 0.000 0.788 179 P CB 1.021 32.730 31.700 0.015 0.000 0.949 180 R N 0.148 120.709 120.500 0.103 0.000 2.590 180 R HA 0.349 4.738 4.340 0.081 0.000 0.274 180 R C -0.115 176.144 176.300 -0.068 0.000 1.061 180 R CA -0.408 55.714 56.100 0.038 0.000 1.081 180 R CB 0.419 30.740 30.300 0.035 0.000 0.984 180 R HN 0.271 nan 8.270 nan 0.000 0.448 181 V N 4.216 123.920 119.914 -0.350 0.000 2.513 181 V HA 0.469 4.638 4.120 0.081 0.000 0.299 181 V C -1.429 174.345 176.094 -0.534 0.000 1.035 181 V CA -0.613 61.420 62.300 -0.445 0.000 0.889 181 V CB 1.069 32.495 31.823 -0.662 0.000 0.988 181 V HN 0.655 nan 8.190 nan 0.000 0.440 182 W N 5.024 126.018 121.300 -0.510 0.000 2.761 182 W HA 0.703 5.410 4.660 0.079 0.000 0.340 182 W C -1.070 175.053 176.519 -0.659 0.000 1.072 182 W CA -0.730 56.389 57.345 -0.376 0.000 1.215 182 W CB 1.620 30.918 29.460 -0.269 0.000 1.420 182 W HN 0.372 nan 8.180 nan 0.000 0.519 183 F N 2.039 122.034 119.950 0.075 0.000 2.477 183 F HA 0.585 5.160 4.527 0.079 0.000 0.335 183 F C -0.225 175.465 175.800 -0.183 0.000 1.130 183 F CA -1.205 56.778 58.000 -0.029 0.000 0.948 183 F CB 1.278 40.264 39.000 -0.024 0.000 1.154 183 F HN -0.179 nan 8.300 nan 0.000 0.439 184 V N 3.004 122.835 119.914 -0.139 0.000 2.384 184 V HA 0.406 4.574 4.120 0.081 0.000 0.287 184 V C 0.093 176.090 176.094 -0.163 0.000 1.020 184 V CA -0.042 61.989 62.300 -0.448 0.000 0.850 184 V CB 1.386 33.039 31.823 -0.283 0.000 0.987 184 V HN 0.955 nan 8.190 nan 0.000 0.436 185 S N 2.926 118.601 115.700 -0.041 0.000 3.171 185 S HA 0.158 4.677 4.470 0.081 0.000 0.258 185 S C 0.685 175.389 174.600 0.173 0.000 1.083 185 S CA -0.198 58.079 58.200 0.129 0.000 0.801 185 S CB -0.106 63.198 63.200 0.173 0.000 0.831 185 S HN 0.537 nan 8.310 nan 0.000 0.462 186 N N 1.664 120.581 118.700 0.362 0.000 2.454 186 N HA 0.158 4.947 4.740 0.081 0.000 0.254 186 N C 0.719 176.302 175.510 0.121 0.000 1.228 186 N CA -0.064 53.093 53.050 0.178 0.000 0.900 186 N CB 0.915 39.459 38.487 0.096 0.000 1.089 186 N HN 0.319 nan 8.380 nan 0.000 0.449 187 I N 1.889 122.493 120.570 0.056 0.000 2.493 187 I HA -0.112 4.107 4.170 0.081 0.000 0.254 187 I C 0.321 176.462 176.117 0.039 0.000 1.160 187 I CA 0.585 61.905 61.300 0.034 0.000 1.445 187 I CB -0.607 37.401 38.000 0.013 0.000 1.086 187 I HN 0.550 nan 8.210 nan 0.000 0.433 188 D N 0.583 121.007 120.400 0.041 0.000 2.570 188 D HA -0.047 4.641 4.640 0.081 0.000 0.243 188 D C 1.599 177.931 176.300 0.053 0.000 1.171 188 D CA 0.913 54.933 54.000 0.033 0.000 0.879 188 D CB 0.809 41.616 40.800 0.012 0.000 1.143 188 D HN 0.343 nan 8.370 nan 0.000 0.511 189 G N 3.262 112.084 108.800 0.036 0.000 2.485 189 G HA2 -0.301 3.708 3.960 0.081 0.000 0.221 189 G HA3 -0.301 3.708 3.960 0.081 0.000 0.221 189 G C 1.513 176.439 174.900 0.045 0.000 1.115 189 G CA 1.156 46.276 45.100 0.034 0.000 0.751 189 G HN 0.594 nan 8.290 nan 0.000 0.567 190 T N -0.413 114.170 114.554 0.048 0.000 2.685 190 T HA -0.226 4.172 4.350 0.081 0.000 0.268 190 T C 1.882 176.650 174.700 0.114 0.000 1.034 190 T CA 1.667 63.801 62.100 0.057 0.000 1.149 190 T CB -0.410 68.478 68.868 0.033 0.000 0.860 190 T HN 0.613 nan 8.240 nan 0.000 0.449 191 H N -0.409 118.667 119.070 0.010 0.000 2.270 191 H HA 0.008 4.611 4.556 0.079 0.000 0.299 191 H C 2.452 177.779 175.328 -0.001 0.000 1.077 191 H CA 1.403 57.464 56.048 0.021 0.000 1.294 191 H CB -0.139 29.639 29.762 0.028 0.000 1.371 191 H HN 0.262 nan 8.280 nan 0.000 0.491 192 I N 0.321 120.921 120.570 0.050 0.000 2.315 192 I HA -0.195 4.023 4.170 0.081 0.000 0.248 192 I C 2.499 178.548 176.117 -0.113 0.000 1.117 192 I CA 1.033 62.285 61.300 -0.080 0.000 1.404 192 I CB -0.172 37.774 38.000 -0.090 0.000 1.071 192 I HN 0.339 nan 8.210 nan 0.000 0.419 193 A N 1.635 124.425 122.820 -0.049 0.000 1.877 193 A HA -0.274 4.094 4.320 0.081 0.000 0.216 193 A C 2.246 179.794 177.584 -0.060 0.000 1.186 193 A CA 2.202 54.204 52.037 -0.058 0.000 0.620 193 A CB -0.635 18.360 19.000 -0.008 0.000 0.822 193 A HN 0.614 nan 8.150 nan 0.000 0.443 194 K N -1.424 118.973 120.400 -0.004 0.000 2.366 194 K HA 0.031 4.400 4.320 0.081 0.000 0.198 194 K C 1.531 178.118 176.600 -0.021 0.000 1.044 194 K CA 1.557 57.856 56.287 0.020 0.000 0.973 194 K CB -0.437 32.111 32.500 0.080 0.000 0.767 194 K HN 0.237 nan 8.250 nan 0.000 0.475 195 T N 1.782 116.282 114.554 -0.089 0.000 2.809 195 T HA 0.057 4.455 4.350 0.081 0.000 0.260 195 T C 1.699 176.087 174.700 -0.520 0.000 1.039 195 T CA 0.981 62.909 62.100 -0.286 0.000 1.141 195 T CB -0.140 68.591 68.868 -0.228 0.000 0.869 195 T HN 0.111 nan 8.240 nan 0.000 0.437 196 L N 0.969 121.907 121.223 -0.476 0.000 2.141 196 L HA 0.007 4.395 4.340 0.081 0.000 0.209 196 L C 2.989 179.670 176.870 -0.315 0.000 1.094 196 L CA 0.878 55.304 54.840 -0.689 0.000 0.763 196 L CB -0.674 40.733 42.059 -1.086 0.000 0.908 196 L HN 0.232 nan 8.230 nan 0.000 0.437 197 A N -0.972 121.748 122.820 -0.166 0.000 2.076 197 A HA -0.153 4.216 4.320 0.081 0.000 0.220 197 A C 2.321 179.901 177.584 -0.007 0.000 1.160 197 A CA 1.814 53.841 52.037 -0.017 0.000 0.653 197 A CB -0.322 18.680 19.000 0.004 0.000 0.801 197 A HN 0.347 nan 8.150 nan 0.000 0.455 198 S N -1.088 114.544 115.700 -0.114 0.000 2.577 198 S HA 0.434 4.952 4.470 0.081 0.000 0.219 198 S C 0.210 174.740 174.600 -0.116 0.000 0.962 198 S CA -0.185 57.967 58.200 -0.080 0.000 0.921 198 S CB -0.209 62.959 63.200 -0.052 0.000 0.789 198 S HN 0.405 nan 8.310 nan 0.000 0.497 199 L N 0.147 121.309 121.223 -0.102 0.000 2.301 199 L HA 0.603 4.992 4.340 0.081 0.000 0.264 199 L C -0.053 176.982 176.870 0.276 0.000 1.016 199 L CA -0.673 54.161 54.840 -0.009 0.000 0.821 199 L CB 1.851 43.790 42.059 -0.200 0.000 1.346 199 L HN -0.076 nan 8.230 nan 0.000 0.429 200 S N 0.120 115.973 115.700 0.255 0.000 2.454 200 S HA 0.446 4.964 4.470 0.081 0.000 0.306 200 S C -2.006 172.781 174.600 0.312 0.000 1.100 200 S CA -1.575 56.771 58.200 0.243 0.000 1.087 200 S CB 1.522 64.801 63.200 0.131 0.000 1.019 200 S HN 0.324 nan 8.310 nan 0.000 0.480 201 P HA -0.064 nan 4.420 nan 0.000 0.221 201 P C 0.635 178.125 177.300 0.316 0.000 1.145 201 P CA 1.052 64.220 63.100 0.113 0.000 0.795 201 P CB 0.122 31.575 31.700 -0.412 0.000 0.775 202 E N -1.120 119.221 120.200 0.235 0.000 2.274 202 E HA -0.058 4.340 4.350 0.081 0.000 0.194 202 E C 0.902 177.707 176.600 0.342 0.000 0.996 202 E CA 1.519 58.030 56.400 0.185 0.000 0.840 202 E CB -0.316 29.352 29.700 -0.052 0.000 0.772 202 E HN 0.371 nan 8.360 nan 0.000 0.491 203 T N -2.613 112.114 114.554 0.288 0.000 3.231 203 T HA 0.258 4.656 4.350 0.081 0.000 0.292 203 T C 0.169 174.977 174.700 0.180 0.000 1.001 203 T CA -0.542 61.693 62.100 0.225 0.000 0.920 203 T CB 0.682 69.629 68.868 0.131 0.000 1.140 203 T HN -0.208 nan 8.240 nan 0.000 0.525 204 S N 1.783 117.623 115.700 0.234 0.000 2.454 204 S HA 0.734 5.253 4.470 0.081 0.000 0.306 204 S C -0.990 173.577 174.600 -0.055 0.000 1.100 204 S CA -0.757 57.430 58.200 -0.022 0.000 1.087 204 S CB 1.739 64.864 63.200 -0.126 0.000 1.019 204 S HN 0.497 nan 8.310 nan 0.000 0.480 205 L N 3.887 124.931 121.223 -0.298 0.000 2.325 205 L HA 0.667 5.056 4.340 0.081 0.000 0.281 205 L C -1.666 174.872 176.870 -0.552 0.000 1.004 205 L CA -0.353 54.312 54.840 -0.292 0.000 0.823 205 L CB 0.390 42.332 42.059 -0.196 0.000 1.236 205 L HN 0.508 nan 8.230 nan 0.000 0.415 206 F N 5.579 125.279 119.950 -0.417 0.000 2.404 206 F HA 0.520 5.096 4.527 0.080 0.000 0.339 206 F C 0.146 175.800 175.800 -0.243 0.000 1.105 206 F CA -0.337 57.406 58.000 -0.429 0.000 1.087 206 F CB 1.190 39.728 39.000 -0.771 0.000 1.143 206 F HN 0.244 nan 8.300 nan 0.000 0.491 207 I N 5.172 125.738 120.570 -0.006 0.000 2.390 207 I HA 0.255 4.474 4.170 0.081 0.000 0.283 207 I C -0.846 175.298 176.117 0.044 0.000 1.016 207 I CA -0.573 60.722 61.300 -0.007 0.000 1.151 207 I CB 0.952 38.889 38.000 -0.105 0.000 1.293 207 I HN 0.302 nan 8.210 nan 0.000 0.458 208 I N 5.876 126.513 120.570 0.112 0.000 2.291 208 I HA 0.351 4.570 4.170 0.081 0.000 0.292 208 I C 0.665 176.866 176.117 0.139 0.000 1.064 208 I CA -0.309 61.034 61.300 0.072 0.000 1.269 208 I CB 0.612 38.629 38.000 0.027 0.000 1.418 208 I HN 0.514 nan 8.210 nan 0.000 0.485 209 A N 4.949 127.801 122.820 0.054 0.000 2.256 209 A HA 0.657 5.025 4.320 0.081 0.000 0.317 209 A C 0.101 177.737 177.584 0.085 0.000 1.318 209 A CA -0.383 51.711 52.037 0.095 0.000 0.894 209 A CB 0.792 19.812 19.000 0.033 0.000 1.165 209 A HN 0.630 nan 8.150 nan 0.000 0.525 210 S N 2.068 117.895 115.700 0.212 0.000 2.652 210 S HA 0.262 4.781 4.470 0.081 0.000 0.273 210 S C 0.615 175.372 174.600 0.261 0.000 1.172 210 S CA -0.502 57.795 58.200 0.163 0.000 1.009 210 S CB 1.075 64.253 63.200 -0.037 0.000 1.094 210 S HN 0.799 nan 8.310 nan 0.000 0.471 211 K N 2.197 122.745 120.400 0.247 0.000 2.020 211 K HA -0.140 4.229 4.320 0.081 0.000 0.212 211 K C 1.825 178.388 176.600 -0.061 0.000 1.050 211 K CA 2.630 58.970 56.287 0.087 0.000 0.929 211 K CB -0.448 32.139 32.500 0.146 0.000 0.714 211 K HN 0.784 nan 8.250 nan 0.000 0.443 212 T N -2.708 111.859 114.554 0.021 0.000 3.014 212 T HA -0.045 4.354 4.350 0.081 0.000 0.263 212 T C 0.980 175.757 174.700 0.128 0.000 1.078 212 T CA 0.614 62.729 62.100 0.026 0.000 1.135 212 T CB -0.342 68.538 68.868 0.020 0.000 0.895 212 T HN 0.380 nan 8.240 nan 0.000 0.480 213 F N 2.136 122.048 119.950 -0.063 0.000 3.057 213 F HA -0.290 4.285 4.527 0.080 0.000 0.287 213 F C 1.035 176.808 175.800 -0.044 0.000 0.834 213 F CA 1.009 58.970 58.000 -0.065 0.000 1.147 213 F CB -1.607 37.347 39.000 -0.076 0.000 1.245 213 F HN 0.523 nan 8.300 nan 0.000 0.509 214 T N -4.921 109.634 114.554 0.003 0.000 3.058 214 T HA 0.178 4.576 4.350 0.081 0.000 0.278 214 T C 0.547 175.220 174.700 -0.046 0.000 0.974 214 T CA 0.516 62.610 62.100 -0.010 0.000 0.893 214 T CB 0.188 69.073 68.868 0.029 0.000 1.138 214 T HN 0.093 nan 8.240 nan 0.000 0.529 215 T N 3.169 117.678 114.554 -0.074 0.000 2.829 215 T HA 0.078 4.476 4.350 0.081 0.000 0.293 215 T C 1.256 175.909 174.700 -0.079 0.000 0.970 215 T CA 0.052 62.114 62.100 -0.064 0.000 1.168 215 T CB 1.348 70.177 68.868 -0.065 0.000 0.911 215 T HN 0.409 nan 8.240 nan 0.000 0.535 216 Q N 2.673 122.445 119.800 -0.045 0.000 2.061 216 Q HA -0.210 4.179 4.340 0.081 0.000 0.204 216 Q C 1.765 177.736 176.000 -0.049 0.000 0.984 216 Q CA 1.891 57.671 55.803 -0.039 0.000 0.846 216 Q CB 0.059 28.787 28.738 -0.016 0.000 0.902 216 Q HN 0.731 nan 8.270 nan 0.000 0.421 217 E N -0.434 119.741 120.200 -0.043 0.000 2.038 217 E HA -0.179 4.220 4.350 0.081 0.000 0.195 217 E C 2.032 178.592 176.600 -0.066 0.000 1.000 217 E CA 2.124 58.502 56.400 -0.037 0.000 0.803 217 E CB -0.263 29.425 29.700 -0.021 0.000 0.750 217 E HN 0.343 nan 8.360 nan 0.000 0.448 218 T N 0.870 115.362 114.554 -0.104 0.000 2.737 218 T HA -0.087 4.312 4.350 0.081 0.000 0.265 218 T C 1.725 176.285 174.700 -0.234 0.000 1.038 218 T CA 0.883 62.885 62.100 -0.163 0.000 1.144 218 T CB -0.088 68.659 68.868 -0.202 0.000 0.866 218 T HN 0.032 nan 8.240 nan 0.000 0.434 219 I N 1.688 122.106 120.570 -0.253 0.000 2.315 219 I HA -0.088 4.131 4.170 0.081 0.000 0.248 219 I C 2.582 178.642 176.117 -0.096 0.000 1.117 219 I CA 1.297 62.440 61.300 -0.262 0.000 1.404 219 I CB -1.819 36.045 38.000 -0.227 0.000 1.071 219 I HN 0.258 nan 8.210 nan 0.000 0.419 220 T N 1.494 116.011 114.554 -0.062 0.000 2.674 220 T HA -0.149 4.250 4.350 0.081 0.000 0.265 220 T C 1.799 176.489 174.700 -0.017 0.000 1.039 220 T CA 1.463 63.552 62.100 -0.019 0.000 1.150 220 T CB -0.279 68.580 68.868 -0.015 0.000 0.864 220 T HN 0.254 nan 8.240 nan 0.000 0.427 221 N N 1.420 120.095 118.700 -0.041 0.000 2.094 221 N HA -0.105 4.684 4.740 0.081 0.000 0.191 221 N C 2.106 177.590 175.510 -0.043 0.000 1.023 221 N CA 1.535 54.559 53.050 -0.045 0.000 0.857 221 N CB -0.594 37.860 38.487 -0.056 0.000 1.013 221 N HN 0.444 nan 8.380 nan 0.000 0.426 222 A N 1.302 124.083 122.820 -0.065 0.000 1.902 222 A HA -0.144 4.225 4.320 0.081 0.000 0.217 222 A C 2.095 179.788 177.584 0.182 0.000 1.181 222 A CA 1.393 53.419 52.037 -0.018 0.000 0.623 222 A CB -0.475 18.327 19.000 -0.331 0.000 0.818 222 A HN 0.365 nan 8.150 nan 0.000 0.443 223 E N -0.899 119.419 120.200 0.197 0.000 2.106 223 E HA -0.121 4.278 4.350 0.081 0.000 0.192 223 E C 2.036 178.679 176.600 0.071 0.000 0.984 223 E CA 1.486 57.989 56.400 0.172 0.000 0.806 223 E CB -0.298 29.479 29.700 0.129 0.000 0.750 223 E HN 0.597 nan 8.360 nan 0.000 0.458 224 T N 0.997 115.579 114.554 0.047 0.000 2.708 224 T HA -0.148 4.250 4.350 0.081 0.000 0.266 224 T C 2.024 176.757 174.700 0.054 0.000 1.037 224 T CA 1.231 63.353 62.100 0.036 0.000 1.146 224 T CB -0.219 68.652 68.868 0.004 0.000 0.865 224 T HN 0.247 nan 8.240 nan 0.000 0.435 225 A N 1.590 124.401 122.820 -0.015 0.000 1.883 225 A HA -0.162 4.206 4.320 0.081 0.000 0.217 225 A C 2.219 179.915 177.584 0.185 0.000 1.186 225 A CA 2.105 54.077 52.037 -0.109 0.000 0.624 225 A CB -0.572 18.116 19.000 -0.520 0.000 0.822 225 A HN 0.483 nan 8.150 nan 0.000 0.444 226 K N -0.280 120.200 120.400 0.133 0.000 2.097 226 K HA -0.203 4.166 4.320 0.081 0.000 0.206 226 K C 2.117 178.790 176.600 0.122 0.000 1.049 226 K CA 1.636 57.929 56.287 0.010 0.000 0.933 226 K CB -0.161 32.142 32.500 -0.328 0.000 0.717 226 K HN 0.674 nan 8.250 nan 0.000 0.442 227 E N -0.404 119.854 120.200 0.097 0.000 2.051 227 E HA -0.237 4.162 4.350 0.081 0.000 0.192 227 E C 1.832 178.519 176.600 0.144 0.000 0.991 227 E CA 1.341 57.789 56.400 0.079 0.000 0.799 227 E CB -0.328 29.407 29.700 0.057 0.000 0.748 227 E HN 0.505 nan 8.360 nan 0.000 0.449 228 W N 0.638 121.952 121.300 0.023 0.000 2.335 228 W HA -0.266 4.443 4.660 0.082 0.000 0.311 228 W C 1.978 178.536 176.519 0.066 0.000 1.213 228 W CA 2.129 59.497 57.345 0.039 0.000 1.274 228 W CB -0.681 28.810 29.460 0.052 0.000 1.148 228 W HN 0.213 nan 8.180 nan 0.000 0.498 229 F N 0.722 120.754 119.950 0.138 0.000 2.102 229 F HA -0.186 4.390 4.527 0.082 0.000 0.298 229 F C 2.064 177.720 175.800 -0.240 0.000 1.105 229 F CA 2.251 60.195 58.000 -0.093 0.000 1.239 229 F CB -0.780 38.386 39.000 0.277 0.000 0.991 229 F HN -0.157 nan 8.300 nan 0.000 0.474 230 L N -0.111 121.008 121.223 -0.174 0.000 2.217 230 L HA -0.144 4.244 4.340 0.081 0.000 0.211 230 L C 2.248 178.922 176.870 -0.328 0.000 1.107 230 L CA 1.115 55.773 54.840 -0.302 0.000 0.783 230 L CB -0.600 41.400 42.059 -0.099 0.000 0.919 230 L HN 0.131 nan 8.230 nan 0.000 0.442 231 E N 0.084 120.126 120.200 -0.264 0.000 2.153 231 E HA -0.201 4.197 4.350 0.081 0.000 0.194 231 E C 2.133 178.552 176.600 -0.302 0.000 0.988 231 E CA 1.400 57.661 56.400 -0.231 0.000 0.811 231 E CB 0.007 29.605 29.700 -0.169 0.000 0.746 231 E HN 0.472 nan 8.360 nan 0.000 0.466 232 A N 0.082 122.627 122.820 -0.459 0.000 1.871 232 A HA 0.208 4.577 4.320 0.081 0.000 0.211 232 A C 2.253 179.548 177.584 -0.482 0.000 1.207 232 A CA 1.171 52.946 52.037 -0.437 0.000 0.620 232 A CB -0.554 18.136 19.000 -0.517 0.000 0.860 232 A HN 0.293 nan 8.150 nan 0.000 0.450 233 A N -0.855 121.416 122.820 -0.915 0.000 1.930 233 A HA 0.118 4.487 4.320 0.081 0.000 0.215 233 A C 1.211 178.471 177.584 -0.540 0.000 1.176 233 A CA 1.306 52.644 52.037 -1.165 0.000 0.632 233 A CB -0.380 17.417 19.000 -2.006 0.000 0.819 233 A HN 0.489 nan 8.150 nan 0.000 0.445 234 K N -0.553 119.599 120.400 -0.413 0.000 3.069 234 K HA -0.196 4.172 4.320 0.081 0.000 0.267 234 K C -0.868 175.635 176.600 -0.161 0.000 1.082 234 K CA 0.955 57.107 56.287 -0.225 0.000 0.782 234 K CB -1.398 31.007 32.500 -0.158 0.000 1.230 234 K HN 0.586 nan 8.250 nan 0.000 0.488 235 D N -1.176 119.121 120.400 -0.172 0.000 2.452 235 D HA 0.141 4.830 4.640 0.081 0.000 0.226 235 D C -1.940 174.348 176.300 -0.020 0.000 1.366 235 D CA -1.789 52.164 54.000 -0.078 0.000 0.986 235 D CB 1.417 42.186 40.800 -0.051 0.000 1.420 235 D HN -0.219 nan 8.370 nan 0.000 0.583 236 P HA -0.143 nan 4.420 nan 0.000 0.219 236 P C 1.199 178.530 177.300 0.052 0.000 1.146 236 P CA 0.885 63.990 63.100 0.007 0.000 0.808 236 P CB 0.129 31.811 31.700 -0.029 0.000 0.779 237 S N -0.178 115.557 115.700 0.059 0.000 2.447 237 S HA 0.010 4.529 4.470 0.081 0.000 0.233 237 S C 2.116 176.810 174.600 0.157 0.000 1.006 237 S CA 0.832 59.083 58.200 0.084 0.000 0.957 237 S CB -1.141 62.096 63.200 0.062 0.000 0.773 237 S HN 0.150 nan 8.310 nan 0.000 0.507 238 A N 1.403 124.352 122.820 0.216 0.000 2.066 238 A HA 0.174 4.542 4.320 0.081 0.000 0.218 238 A C 2.240 180.130 177.584 0.510 0.000 1.157 238 A CA 1.063 53.336 52.037 0.393 0.000 0.670 238 A CB -0.877 18.327 19.000 0.341 0.000 0.804 238 A HN 0.425 nan 8.150 nan 0.000 0.453 239 V N 0.005 120.137 119.914 0.363 0.000 2.332 239 V HA -0.314 3.855 4.120 0.081 0.000 0.248 239 V C 2.991 179.274 176.094 0.314 0.000 1.055 239 V CA 1.938 64.373 62.300 0.223 0.000 1.038 239 V CB -1.158 30.678 31.823 0.022 0.000 0.651 239 V HN 0.607 nan 8.190 nan 0.000 0.450 240 A N -0.534 122.442 122.820 0.261 0.000 2.125 240 A HA -0.211 4.158 4.320 0.081 0.000 0.219 240 A C 2.172 179.971 177.584 0.358 0.000 1.156 240 A CA 1.645 53.844 52.037 0.270 0.000 0.671 240 A CB -0.383 18.723 19.000 0.177 0.000 0.794 240 A HN 0.615 nan 8.150 nan 0.000 0.459 241 K N -1.592 119.018 120.400 0.349 0.000 2.400 241 K HA 0.079 4.448 4.320 0.081 0.000 0.194 241 K C 0.673 177.427 176.600 0.257 0.000 1.033 241 K CA 0.642 57.111 56.287 0.303 0.000 1.021 241 K CB 0.107 32.689 32.500 0.135 0.000 0.808 241 K HN 0.607 nan 8.250 nan 0.000 0.505 242 H N -1.654 117.635 119.070 0.366 0.000 3.535 242 H HA 0.202 4.806 4.556 0.080 0.000 0.260 242 H C -0.696 174.605 175.328 -0.045 0.000 1.173 242 H CA -0.005 56.122 56.048 0.131 0.000 1.168 242 H CB 0.767 30.410 29.762 -0.198 0.000 1.568 242 H HN -0.052 nan 8.280 nan 0.000 0.602 243 F N 1.795 121.890 119.950 0.242 0.000 2.539 243 F HA 0.360 4.934 4.527 0.079 0.000 0.318 243 F C 0.057 175.970 175.800 0.188 0.000 1.135 243 F CA -1.155 56.985 58.000 0.233 0.000 0.915 243 F CB 2.098 41.238 39.000 0.234 0.000 1.176 243 F HN -0.235 nan 8.300 nan 0.000 0.440 244 V N 0.358 120.423 119.914 0.253 0.000 3.046 244 V HA 1.017 5.186 4.120 0.081 0.000 0.316 244 V C -0.880 175.323 176.094 0.181 0.000 1.104 244 V CA -1.036 61.359 62.300 0.160 0.000 1.006 244 V CB 1.580 33.392 31.823 -0.019 0.000 1.058 244 V HN 0.908 nan 8.190 nan 0.000 0.440 245 A N 3.243 126.158 122.820 0.157 0.000 2.365 245 A HA 0.907 5.275 4.320 0.081 0.000 0.318 245 A C -0.843 176.837 177.584 0.160 0.000 1.091 245 A CA -0.801 51.324 52.037 0.147 0.000 0.763 245 A CB 1.321 20.276 19.000 -0.075 0.000 1.248 245 A HN 1.081 nan 8.150 nan 0.000 0.442 246 L N 1.828 123.168 121.223 0.195 0.000 2.316 246 L HA 0.744 5.132 4.340 0.081 0.000 0.280 246 L C 0.085 177.160 176.870 0.341 0.000 1.006 246 L CA -0.246 54.734 54.840 0.235 0.000 0.836 246 L CB 1.248 43.390 42.059 0.139 0.000 1.221 246 L HN 0.649 nan 8.230 nan 0.000 0.418 247 S N -0.060 115.746 115.700 0.176 0.000 2.636 247 S HA 0.461 4.980 4.470 0.081 0.000 0.268 247 S C 0.395 174.605 174.600 -0.650 0.000 1.159 247 S CA 0.211 58.324 58.200 -0.146 0.000 0.815 247 S CB 1.937 65.026 63.200 -0.185 0.000 1.130 247 S HN 0.730 nan 8.310 nan 0.000 0.471 248 T N -0.767 113.339 114.554 -0.746 0.000 3.023 248 T HA 0.306 4.705 4.350 0.081 0.000 0.253 248 T C 0.183 174.659 174.700 -0.374 0.000 1.038 248 T CA 0.015 61.705 62.100 -0.682 0.000 0.962 248 T CB -0.196 68.242 68.868 -0.717 0.000 1.018 248 T HN 0.303 nan 8.240 nan 0.000 0.521 249 N N 1.752 120.276 118.700 -0.293 0.000 2.955 249 N HA 0.268 5.057 4.740 0.081 0.000 0.242 249 N C 0.806 176.183 175.510 -0.221 0.000 1.123 249 N CA -0.024 52.912 53.050 -0.190 0.000 0.949 249 N CB 0.910 39.342 38.487 -0.093 0.000 1.214 249 N HN 0.173 nan 8.380 nan 0.000 0.504 250 T N 0.840 115.274 114.554 -0.199 0.000 2.624 250 T HA -0.216 4.183 4.350 0.081 0.000 0.268 250 T C 1.840 176.451 174.700 -0.150 0.000 1.041 250 T CA 2.036 64.025 62.100 -0.185 0.000 1.159 250 T CB -0.083 68.707 68.868 -0.130 0.000 0.863 250 T HN 0.583 nan 8.240 nan 0.000 0.434 251 A N 1.798 124.561 122.820 -0.096 0.000 1.892 251 A HA -0.180 4.189 4.320 0.081 0.000 0.218 251 A C 2.313 179.875 177.584 -0.037 0.000 1.188 251 A CA 1.543 53.548 52.037 -0.053 0.000 0.631 251 A CB -0.392 18.592 19.000 -0.027 0.000 0.822 251 A HN 0.259 nan 8.150 nan 0.000 0.447 252 K N -0.372 120.009 120.400 -0.031 0.000 2.148 252 K HA -0.010 4.358 4.320 0.081 0.000 0.204 252 K C 2.005 178.629 176.600 0.040 0.000 1.050 252 K CA 1.108 57.434 56.287 0.064 0.000 0.942 252 K CB -0.656 31.934 32.500 0.150 0.000 0.724 252 K HN 0.373 nan 8.250 nan 0.000 0.446 253 V N 1.454 121.180 119.914 -0.314 0.000 2.307 253 V HA -0.223 3.946 4.120 0.081 0.000 0.245 253 V C 2.511 178.541 176.094 -0.107 0.000 1.045 253 V CA 1.673 63.633 62.300 -0.567 0.000 1.024 253 V CB -0.341 31.038 31.823 -0.740 0.000 0.651 253 V HN 0.323 nan 8.190 nan 0.000 0.449 254 K N -0.273 120.079 120.400 -0.080 0.000 2.097 254 K HA -0.227 4.142 4.320 0.081 0.000 0.206 254 K C 2.187 178.807 176.600 0.033 0.000 1.049 254 K CA 1.669 57.946 56.287 -0.016 0.000 0.933 254 K CB -0.119 32.361 32.500 -0.033 0.000 0.717 254 K HN 0.511 nan 8.250 nan 0.000 0.442 255 E N -0.516 119.718 120.200 0.056 0.000 2.118 255 E HA -0.218 4.181 4.350 0.081 0.000 0.195 255 E C 1.643 178.318 176.600 0.126 0.000 0.992 255 E CA 1.237 57.686 56.400 0.081 0.000 0.804 255 E CB -0.115 29.644 29.700 0.099 0.000 0.741 255 E HN 0.332 nan 8.360 nan 0.000 0.458 256 F N -0.195 119.801 119.950 0.077 0.000 2.407 256 F HA 0.033 4.610 4.527 0.084 0.000 0.299 256 F C 1.181 176.991 175.800 0.016 0.000 1.097 256 F CA 1.356 59.413 58.000 0.094 0.000 1.422 256 F CB 0.484 39.658 39.000 0.289 0.000 1.067 256 F HN 0.078 nan 8.300 nan 0.000 0.539 257 G N 1.680 110.503 108.800 0.039 0.000 2.167 257 G HA2 -0.224 3.784 3.960 0.081 0.000 0.194 257 G HA3 -0.224 3.784 3.960 0.081 0.000 0.194 257 G C -0.156 174.762 174.900 0.030 0.000 1.027 257 G CA -0.030 45.035 45.100 -0.058 0.000 0.717 257 G HN 0.344 nan 8.290 nan 0.000 0.501 258 I N 0.872 121.530 120.570 0.146 0.000 2.385 258 I HA 0.241 4.459 4.170 0.081 0.000 0.294 258 I C 0.579 176.739 176.117 0.071 0.000 0.988 258 I CA -0.704 60.689 61.300 0.155 0.000 1.265 258 I CB 1.162 39.297 38.000 0.225 0.000 1.388 258 I HN 0.118 nan 8.210 nan 0.000 0.480 259 D N 8.615 129.066 120.400 0.084 0.000 2.520 259 D HA -0.027 4.661 4.640 0.081 0.000 0.243 259 D C -1.484 174.816 176.300 -0.000 0.000 1.160 259 D CA -0.847 53.183 54.000 0.050 0.000 0.877 259 D CB 1.288 42.141 40.800 0.088 0.000 1.150 259 D HN 0.270 nan 8.370 nan 0.000 0.494 260 P HA -0.158 nan 4.420 nan 0.000 0.221 260 P C 1.130 178.365 177.300 -0.107 0.000 1.145 260 P CA 0.928 63.984 63.100 -0.073 0.000 0.795 260 P CB 0.288 31.953 31.700 -0.059 0.000 0.775 261 Q N -0.755 118.998 119.800 -0.079 0.000 2.369 261 Q HA -0.035 4.354 4.340 0.081 0.000 0.206 261 Q C 0.831 176.715 176.000 -0.193 0.000 0.963 261 Q CA 0.595 56.332 55.803 -0.111 0.000 0.894 261 Q CB -0.280 28.439 28.738 -0.032 0.000 0.965 261 Q HN 0.208 nan 8.270 nan 0.000 0.475 262 N N -0.129 118.493 118.700 -0.130 0.000 2.313 262 N HA 0.081 4.869 4.740 0.081 0.000 0.207 262 N C -0.566 174.812 175.510 -0.221 0.000 1.141 262 N CA 0.248 53.208 53.050 -0.149 0.000 0.830 262 N CB 0.360 38.884 38.487 0.062 0.000 1.008 262 N HN 0.256 nan 8.380 nan 0.000 0.481 263 M N 0.606 120.002 119.600 -0.340 0.000 2.167 263 M HA 0.360 4.889 4.480 0.081 0.000 0.333 263 M C -1.436 174.615 176.300 -0.415 0.000 1.030 263 M CA -0.610 54.533 55.300 -0.261 0.000 0.963 263 M CB 0.643 33.113 32.600 -0.218 0.000 1.589 263 M HN -0.191 nan 8.290 nan 0.000 0.431 264 F N 3.488 123.353 119.950 -0.142 0.000 2.361 264 F HA 0.389 4.963 4.527 0.079 0.000 0.364 264 F C 0.109 175.849 175.800 -0.100 0.000 1.117 264 F CA -0.515 57.419 58.000 -0.111 0.000 1.071 264 F CB 0.954 39.885 39.000 -0.115 0.000 1.188 264 F HN 0.548 nan 8.300 nan 0.000 0.464 265 E N 3.836 123.994 120.200 -0.070 0.000 2.313 265 E HA 0.528 4.927 4.350 0.081 0.000 0.272 265 E C -0.671 175.572 176.600 -0.595 0.000 1.038 265 E CA -0.455 55.752 56.400 -0.323 0.000 0.863 265 E CB 1.329 30.807 29.700 -0.369 0.000 1.060 265 E HN 0.519 nan 8.360 nan 0.000 0.402 266 F N -0.824 118.498 119.950 -1.046 0.000 2.814 266 F HA 0.721 5.293 4.527 0.075 0.000 0.353 266 F C -0.921 173.988 175.800 -1.486 0.000 1.177 266 F CA -1.138 55.914 58.000 -1.580 0.000 1.036 266 F CB 1.242 39.857 39.000 -0.642 0.000 1.455 266 F HN 0.293 nan 8.300 nan 0.000 0.520 267 W N 0.862 121.896 121.300 -0.443 0.000 2.902 267 W HA 0.196 4.905 4.660 0.081 0.000 0.346 267 W C 0.093 176.215 176.519 -0.661 0.000 1.139 267 W CA -0.333 56.558 57.345 -0.757 0.000 1.139 267 W CB 1.287 29.928 29.460 -1.365 0.000 1.439 267 W HN 0.721 nan 8.180 nan 0.000 0.558 268 D N -0.550 119.675 120.400 -0.291 0.000 2.263 268 D HA -0.202 4.487 4.640 0.081 0.000 0.208 268 D C 1.468 177.784 176.300 0.027 0.000 0.971 268 D CA 1.226 55.163 54.000 -0.105 0.000 0.867 268 D CB -0.567 40.230 40.800 -0.005 0.000 0.929 268 D HN 0.527 nan 8.370 nan 0.000 0.492 269 W N 0.650 122.067 121.300 0.196 0.000 3.292 269 W HA 0.344 5.055 4.660 0.084 0.000 0.263 269 W C -0.579 176.053 176.519 0.188 0.000 1.318 269 W CA -0.631 56.793 57.345 0.132 0.000 1.663 269 W CB -0.488 29.004 29.460 0.054 0.000 1.114 269 W HN -0.254 nan 8.180 nan 0.000 0.706 270 V N 2.573 122.645 119.914 0.263 0.000 2.318 270 V HA 0.448 4.617 4.120 0.081 0.000 0.271 270 V C 0.992 177.303 176.094 0.362 0.000 1.030 270 V CA -0.642 61.888 62.300 0.384 0.000 0.844 270 V CB 0.330 32.386 31.823 0.389 0.000 1.015 270 V HN 0.129 nan 8.190 nan 0.000 0.460 271 G N 3.226 112.276 108.800 0.417 0.000 2.491 271 G HA2 0.390 4.399 3.960 0.081 0.000 0.242 271 G HA3 0.390 4.399 3.960 0.081 0.000 0.242 271 G C 1.121 176.200 174.900 0.298 0.000 1.266 271 G CA 0.199 45.537 45.100 0.395 0.000 0.844 271 G HN 0.867 nan 8.290 nan 0.000 0.571 272 G N 1.603 110.510 108.800 0.178 0.000 2.476 272 G HA2 -0.268 3.741 3.960 0.081 0.000 0.218 272 G HA3 -0.268 3.741 3.960 0.081 0.000 0.218 272 G C 1.659 176.543 174.900 -0.027 0.000 1.164 272 G CA 0.920 46.067 45.100 0.079 0.000 0.768 272 G HN 0.782 nan 8.290 nan 0.000 0.560 273 R N -0.856 119.568 120.500 -0.127 0.000 2.323 273 R HA 0.152 4.541 4.340 0.081 0.000 0.198 273 R C 0.383 176.357 176.300 -0.543 0.000 0.988 273 R CA 0.481 56.339 56.100 -0.402 0.000 1.041 273 R CB -0.302 29.671 30.300 -0.546 0.000 0.926 273 R HN 0.476 nan 8.270 nan 0.000 0.476 274 Y N 0.485 120.811 120.300 0.043 0.000 2.719 274 Y HA 0.186 4.783 4.550 0.078 0.000 0.251 274 Y C 1.289 177.346 175.900 0.263 0.000 1.159 274 Y CA -0.375 57.795 58.100 0.117 0.000 1.166 274 Y CB 1.302 39.717 38.460 -0.075 0.000 1.219 274 Y HN 0.206 nan 8.280 nan 0.000 0.551 275 S N -0.740 115.066 115.700 0.177 0.000 2.524 275 S HA -0.027 4.492 4.470 0.081 0.000 0.215 275 S C 1.614 176.163 174.600 -0.085 0.000 0.986 275 S CA 0.030 58.265 58.200 0.059 0.000 0.911 275 S CB -0.521 62.607 63.200 -0.120 0.000 0.805 275 S HN 0.456 nan 8.310 nan 0.000 0.501 276 L N -1.442 119.634 121.223 -0.245 0.000 2.265 276 L HA 0.280 4.668 4.340 0.081 0.000 0.215 276 L C 1.822 178.557 176.870 -0.224 0.000 1.117 276 L CA 0.954 55.576 54.840 -0.363 0.000 0.782 276 L CB -1.499 40.217 42.059 -0.572 0.000 0.914 276 L HN 0.354 nan 8.230 nan 0.000 0.441 277 W N 0.829 122.208 121.300 0.132 0.000 2.678 277 W HA 0.173 4.880 4.660 0.078 0.000 0.256 277 W C 1.934 178.619 176.519 0.276 0.000 1.280 277 W CA 0.406 57.848 57.345 0.161 0.000 1.345 277 W CB -0.690 28.840 29.460 0.117 0.000 1.118 277 W HN 0.356 nan 8.180 nan 0.000 0.629 278 S N 0.467 116.372 115.700 0.342 0.000 2.566 278 S HA 0.599 5.117 4.470 0.081 0.000 0.277 278 S C 1.678 176.343 174.600 0.107 0.000 1.150 278 S CA -0.094 58.247 58.200 0.234 0.000 1.032 278 S CB 0.441 63.644 63.200 0.006 0.000 1.157 278 S HN 0.056 nan 8.310 nan 0.000 0.507 279 A N 0.250 123.071 122.820 0.002 0.000 2.042 279 A HA -0.063 4.305 4.320 0.081 0.000 0.222 279 A C 2.070 179.525 177.584 -0.214 0.000 1.167 279 A CA 1.447 53.452 52.037 -0.052 0.000 0.649 279 A CB -1.169 17.873 19.000 0.070 0.000 0.809 279 A HN 0.727 nan 8.150 nan 0.000 0.457 280 I N -0.143 120.210 120.570 -0.361 0.000 2.423 280 I HA -0.193 4.025 4.170 0.081 0.000 0.254 280 I C 2.295 178.283 176.117 -0.215 0.000 1.151 280 I CA 1.478 62.582 61.300 -0.327 0.000 1.421 280 I CB -1.572 36.161 38.000 -0.445 0.000 1.079 280 I HN 0.387 nan 8.210 nan 0.000 0.431 281 G N 0.319 109.005 108.800 -0.190 0.000 3.061 281 G HA2 -0.036 3.973 3.960 0.081 0.000 0.208 281 G HA3 -0.036 3.973 3.960 0.081 0.000 0.208 281 G C 1.542 176.167 174.900 -0.458 0.000 1.175 281 G CA -0.176 44.786 45.100 -0.231 0.000 0.812 281 G HN 0.260 nan 8.290 nan 0.000 0.523 282 L N 1.914 122.905 121.223 -0.388 0.000 2.042 282 L HA -0.144 4.244 4.340 0.081 0.000 0.210 282 L C 3.045 179.740 176.870 -0.292 0.000 1.076 282 L CA 2.618 57.208 54.840 -0.416 0.000 0.749 282 L CB -0.590 41.162 42.059 -0.510 0.000 0.893 282 L HN 0.313 nan 8.230 nan 0.000 0.432 283 S N -0.894 114.684 115.700 -0.203 0.000 2.382 283 S HA -0.197 4.322 4.470 0.081 0.000 0.228 283 S C 2.035 176.604 174.600 -0.051 0.000 1.027 283 S CA 1.467 59.588 58.200 -0.132 0.000 0.991 283 S CB -1.046 62.086 63.200 -0.114 0.000 0.823 283 S HN 0.527 nan 8.310 nan 0.000 0.469 284 I N 2.649 123.182 120.570 -0.061 0.000 2.099 284 I HA -0.180 4.039 4.170 0.081 0.000 0.239 284 I C 3.157 179.267 176.117 -0.011 0.000 1.066 284 I CA 1.355 62.659 61.300 0.008 0.000 1.324 284 I CB -0.876 37.139 38.000 0.026 0.000 1.037 284 I HN 0.420 nan 8.210 nan 0.000 0.401 285 A N 0.851 123.534 122.820 -0.229 0.000 1.940 285 A HA -0.177 4.192 4.320 0.081 0.000 0.219 285 A C 2.318 179.898 177.584 -0.008 0.000 1.176 285 A CA 1.593 53.545 52.037 -0.141 0.000 0.631 285 A CB -0.951 17.856 19.000 -0.321 0.000 0.814 285 A HN 0.409 nan 8.150 nan 0.000 0.446 286 L N -1.899 119.296 121.223 -0.047 0.000 2.093 286 L HA -0.182 4.206 4.340 0.081 0.000 0.208 286 L C 2.646 179.543 176.870 0.045 0.000 1.085 286 L CA 1.650 56.471 54.840 -0.033 0.000 0.755 286 L CB -0.504 41.503 42.059 -0.087 0.000 0.904 286 L HN 0.569 nan 8.230 nan 0.000 0.435 287 H N -0.354 118.693 119.070 -0.039 0.000 2.333 287 H HA -0.084 4.521 4.556 0.082 0.000 0.302 287 H C 1.820 177.173 175.328 0.041 0.000 1.075 287 H CA 1.884 57.927 56.048 -0.008 0.000 1.348 287 H CB 0.203 29.966 29.762 0.002 0.000 1.393 287 H HN 0.170 nan 8.280 nan 0.000 0.509 288 V N -3.037 116.916 119.914 0.065 0.000 3.578 288 V HA 0.496 4.664 4.120 0.081 0.000 0.290 288 V C 0.831 177.046 176.094 0.202 0.000 1.376 288 V CA 0.487 62.846 62.300 0.099 0.000 1.083 288 V CB -0.230 31.675 31.823 0.136 0.000 0.911 288 V HN 0.676 nan 8.190 nan 0.000 0.433 289 G N -0.103 108.770 108.800 0.122 0.000 2.712 289 G HA2 -0.208 3.800 3.960 0.081 0.000 0.686 289 G HA3 -0.208 3.800 3.960 0.081 0.000 0.686 289 G C -0.427 174.566 174.900 0.155 0.000 1.181 289 G CA -0.053 45.111 45.100 0.105 0.000 0.762 289 G HN 0.392 nan 8.290 nan 0.000 0.641 290 F N 0.990 120.966 119.950 0.043 0.000 2.216 290 F HA 0.001 4.576 4.527 0.080 0.000 0.300 290 F C 2.260 178.140 175.800 0.133 0.000 1.085 290 F CA 2.393 60.462 58.000 0.115 0.000 1.326 290 F CB 0.079 39.133 39.000 0.091 0.000 1.027 290 F HN 0.533 nan 8.300 nan 0.000 0.497 291 D N -0.841 119.611 120.400 0.088 0.000 2.104 291 D HA -0.209 4.480 4.640 0.081 0.000 0.194 291 D C 2.015 178.259 176.300 -0.094 0.000 0.994 291 D CA 1.927 55.901 54.000 -0.044 0.000 0.830 291 D CB -0.603 40.122 40.800 -0.124 0.000 0.959 291 D HN 0.477 nan 8.370 nan 0.000 0.452 292 H N -1.566 117.497 119.070 -0.012 0.000 2.428 292 H HA -0.017 4.587 4.556 0.081 0.000 0.296 292 H C 1.680 176.965 175.328 -0.073 0.000 1.062 292 H CA 0.468 56.474 56.048 -0.069 0.000 1.350 292 H CB 0.016 29.733 29.762 -0.075 0.000 1.403 292 H HN 0.067 nan 8.280 nan 0.000 0.533 293 F N 1.919 121.802 119.950 -0.113 0.000 2.134 293 F HA -0.149 4.426 4.527 0.079 0.000 0.299 293 F C 2.088 177.737 175.800 -0.252 0.000 1.097 293 F CA 1.403 59.275 58.000 -0.213 0.000 1.264 293 F CB -0.069 38.743 39.000 -0.313 0.000 1.001 293 F HN 0.076 nan 8.300 nan 0.000 0.479 294 E N -0.300 119.668 120.200 -0.386 0.000 2.110 294 E HA -0.276 4.122 4.350 0.081 0.000 0.193 294 E C 2.150 178.648 176.600 -0.170 0.000 0.988 294 E CA 1.543 57.749 56.400 -0.324 0.000 0.804 294 E CB -0.213 29.367 29.700 -0.201 0.000 0.745 294 E HN 0.603 nan 8.360 nan 0.000 0.458 295 Q N 0.357 120.103 119.800 -0.090 0.000 2.084 295 Q HA -0.180 4.209 4.340 0.081 0.000 0.202 295 Q C 2.325 178.305 176.000 -0.033 0.000 0.978 295 Q CA 1.002 56.809 55.803 0.006 0.000 0.844 295 Q CB -0.161 28.599 28.738 0.037 0.000 0.898 295 Q HN 0.193 nan 8.270 nan 0.000 0.426 296 L N 0.652 121.800 121.223 -0.124 0.000 2.012 296 L HA -0.213 4.175 4.340 0.081 0.000 0.210 296 L C 1.951 178.785 176.870 -0.060 0.000 1.073 296 L CA 1.644 56.410 54.840 -0.124 0.000 0.748 296 L CB -0.337 41.616 42.059 -0.177 0.000 0.891 296 L HN 0.218 nan 8.230 nan 0.000 0.431 297 L N -1.314 119.797 121.223 -0.187 0.000 2.046 297 L HA -0.216 4.173 4.340 0.081 0.000 0.208 297 L C 2.490 179.311 176.870 -0.081 0.000 1.077 297 L CA 1.479 56.250 54.840 -0.115 0.000 0.747 297 L CB -0.699 41.224 42.059 -0.228 0.000 0.896 297 L HN 0.258 nan 8.230 nan 0.000 0.432 298 S N -0.030 115.638 115.700 -0.053 0.000 2.383 298 S HA -0.104 4.414 4.470 0.081 0.000 0.227 298 S C 2.025 176.550 174.600 -0.126 0.000 1.026 298 S CA 1.105 59.350 58.200 0.074 0.000 0.981 298 S CB -0.517 62.814 63.200 0.219 0.000 0.818 298 S HN 0.609 nan 8.310 nan 0.000 0.472 299 G N 1.535 109.930 108.800 -0.675 0.000 2.421 299 G HA2 -0.091 3.917 3.960 0.081 0.000 0.216 299 G HA3 -0.091 3.917 3.960 0.081 0.000 0.216 299 G C 1.579 176.219 174.900 -0.432 0.000 1.171 299 G CA 0.906 45.212 45.100 -1.323 0.000 0.775 299 G HN 0.573 nan 8.290 nan 0.000 0.543 300 A N 0.304 122.983 122.820 -0.235 0.000 1.902 300 A HA -0.121 4.248 4.320 0.081 0.000 0.217 300 A C 2.132 179.674 177.584 -0.070 0.000 1.181 300 A CA 2.154 54.055 52.037 -0.226 0.000 0.623 300 A CB -0.792 17.784 19.000 -0.707 0.000 0.818 300 A HN 0.508 nan 8.150 nan 0.000 0.443 301 H N -2.133 116.868 119.070 -0.115 0.000 2.353 301 H HA -0.205 4.400 4.556 0.080 0.000 0.300 301 H C 1.740 177.124 175.328 0.094 0.000 1.090 301 H CA 2.032 58.077 56.048 -0.006 0.000 1.327 301 H CB -0.507 29.265 29.762 0.016 0.000 1.383 301 H HN 0.685 nan 8.280 nan 0.000 0.508 302 W N 0.169 121.423 121.300 -0.077 0.000 2.335 302 W HA -0.282 4.426 4.660 0.080 0.000 0.311 302 W C 2.385 178.899 176.519 -0.007 0.000 1.213 302 W CA 2.077 59.405 57.345 -0.028 0.000 1.274 302 W CB -0.333 29.201 29.460 0.123 0.000 1.148 302 W HN 0.293 nan 8.180 nan 0.000 0.498 303 M N 0.906 120.704 119.600 0.330 0.000 2.229 303 M HA -0.157 4.371 4.480 0.081 0.000 0.264 303 M C 1.374 177.800 176.300 0.210 0.000 1.063 303 M CA 1.988 57.461 55.300 0.288 0.000 1.114 303 M CB -0.794 31.984 32.600 0.297 0.000 1.387 303 M HN -0.126 nan 8.290 nan 0.000 0.420 304 D N -0.301 120.211 120.400 0.188 0.000 2.117 304 D HA -0.178 4.510 4.640 0.081 0.000 0.197 304 D C 1.987 178.313 176.300 0.044 0.000 0.987 304 D CA 1.159 55.343 54.000 0.307 0.000 0.829 304 D CB -0.292 40.694 40.800 0.311 0.000 0.961 304 D HN 0.412 nan 8.370 nan 0.000 0.460 305 Q N -0.203 119.467 119.800 -0.218 0.000 2.119 305 Q HA -0.131 4.257 4.340 0.081 0.000 0.201 305 Q C 2.109 177.871 176.000 -0.397 0.000 0.972 305 Q CA 0.787 56.365 55.803 -0.375 0.000 0.847 305 Q CB -0.585 27.859 28.738 -0.491 0.000 0.903 305 Q HN 0.611 nan 8.270 nan 0.000 0.433 306 H N -0.167 118.586 119.070 -0.529 0.000 2.293 306 H HA -0.158 4.446 4.556 0.080 0.000 0.300 306 H C 1.874 177.087 175.328 -0.192 0.000 1.082 306 H CA 1.529 57.305 56.048 -0.454 0.000 1.308 306 H CB -0.229 29.228 29.762 -0.508 0.000 1.375 306 H HN 0.177 nan 8.280 nan 0.000 0.495 307 F N 1.300 121.109 119.950 -0.234 0.000 2.126 307 F HA -0.192 4.383 4.527 0.081 0.000 0.299 307 F C 2.446 177.995 175.800 -0.419 0.000 1.096 307 F CA 1.197 59.031 58.000 -0.278 0.000 1.255 307 F CB -0.857 37.973 39.000 -0.283 0.000 0.997 307 F HN 0.216 nan 8.300 nan 0.000 0.479 308 L N 0.372 121.202 121.223 -0.656 0.000 2.093 308 L HA -0.110 4.279 4.340 0.081 0.000 0.208 308 L C 1.955 178.457 176.870 -0.613 0.000 1.085 308 L CA 1.919 56.226 54.840 -0.888 0.000 0.755 308 L CB -0.629 40.836 42.059 -0.990 0.000 0.904 308 L HN 0.076 nan 8.230 nan 0.000 0.435 309 K N -1.992 118.117 120.400 -0.486 0.000 2.360 309 K HA 0.199 4.567 4.320 0.081 0.000 0.196 309 K C 0.047 176.445 176.600 -0.338 0.000 1.049 309 K CA 0.033 56.094 56.287 -0.377 0.000 1.049 309 K CB 0.569 32.874 32.500 -0.325 0.000 0.881 309 K HN 0.170 nan 8.250 nan 0.000 0.542 310 T N 3.438 117.751 114.554 -0.402 0.000 2.806 310 T HA 0.245 4.644 4.350 0.081 0.000 0.290 310 T C -2.604 171.936 174.700 -0.267 0.000 0.966 310 T CA -1.641 60.244 62.100 -0.357 0.000 1.060 310 T CB 1.403 69.928 68.868 -0.572 0.000 0.927 310 T HN -0.138 nan 8.240 nan 0.000 0.485 311 P HA 0.062 nan 4.420 nan 0.000 0.264 311 P C 1.069 178.290 177.300 -0.132 0.000 1.179 311 P CA 0.024 63.035 63.100 -0.148 0.000 0.763 311 P CB 0.426 32.058 31.700 -0.113 0.000 0.806 312 L N 2.502 123.655 121.223 -0.116 0.000 2.081 312 L HA -0.219 4.170 4.340 0.081 0.000 0.212 312 L C 2.212 179.036 176.870 -0.076 0.000 1.080 312 L CA 1.680 56.467 54.840 -0.087 0.000 0.754 312 L CB -0.845 41.166 42.059 -0.080 0.000 0.893 312 L HN 0.548 nan 8.230 nan 0.000 0.433 313 E N 0.356 120.508 120.200 -0.080 0.000 2.409 313 E HA -0.182 4.217 4.350 0.081 0.000 0.198 313 E C 0.930 177.503 176.600 -0.044 0.000 1.024 313 E CA 0.920 57.276 56.400 -0.073 0.000 0.861 313 E CB -0.000 29.652 29.700 -0.078 0.000 0.788 313 E HN 0.443 nan 8.360 nan 0.000 0.521 314 K N 0.710 121.089 120.400 -0.035 0.000 2.501 314 K HA 0.149 4.518 4.320 0.081 0.000 0.204 314 K C -0.011 176.625 176.600 0.060 0.000 1.067 314 K CA -0.286 56.012 56.287 0.019 0.000 1.060 314 K CB 0.442 32.946 32.500 0.008 0.000 0.873 314 K HN -0.032 nan 8.250 nan 0.000 0.540 315 N N 1.461 120.170 118.700 0.015 0.000 2.462 315 N HA 0.184 4.972 4.740 0.081 0.000 0.242 315 N C 0.685 176.314 175.510 0.198 0.000 1.010 315 N CA 0.137 53.208 53.050 0.036 0.000 0.939 315 N CB 1.579 40.038 38.487 -0.048 0.000 1.127 315 N HN 0.048 nan 8.380 nan 0.000 0.509 316 A N 6.897 129.995 122.820 0.463 0.000 1.859 316 A HA -0.084 4.285 4.320 0.081 0.000 0.217 316 A C -0.574 177.058 177.584 0.080 0.000 1.198 316 A CA 1.419 53.581 52.037 0.207 0.000 0.629 316 A CB -1.343 17.735 19.000 0.130 0.000 0.830 316 A HN 0.635 nan 8.150 nan 0.000 0.446 317 P HA -0.090 nan 4.420 nan 0.000 0.216 317 P C 1.625 178.915 177.300 -0.016 0.000 1.150 317 P CA 1.501 64.583 63.100 -0.031 0.000 0.837 317 P CB -0.287 31.335 31.700 -0.130 0.000 0.786 318 V N 0.288 120.242 119.914 0.065 0.000 2.307 318 V HA -0.207 3.961 4.120 0.081 0.000 0.245 318 V C 2.789 178.856 176.094 -0.045 0.000 1.045 318 V CA 1.539 63.869 62.300 0.049 0.000 1.024 318 V CB -1.273 30.606 31.823 0.094 0.000 0.651 318 V HN 0.006 nan 8.190 nan 0.000 0.449 319 L N -0.691 120.481 121.223 -0.085 0.000 2.046 319 L HA -0.184 4.205 4.340 0.081 0.000 0.208 319 L C 2.435 179.198 176.870 -0.178 0.000 1.077 319 L CA 1.479 56.196 54.840 -0.206 0.000 0.747 319 L CB -0.588 41.245 42.059 -0.377 0.000 0.896 319 L HN 0.298 nan 8.230 nan 0.000 0.432 320 L N -0.349 120.808 121.223 -0.111 0.000 2.083 320 L HA -0.207 4.182 4.340 0.081 0.000 0.209 320 L C 2.878 179.729 176.870 -0.031 0.000 1.083 320 L CA 1.181 55.993 54.840 -0.047 0.000 0.752 320 L CB -0.735 41.288 42.059 -0.059 0.000 0.899 320 L HN 0.252 nan 8.230 nan 0.000 0.433 321 A N -0.010 122.774 122.820 -0.060 0.000 1.898 321 A HA -0.131 4.238 4.320 0.081 0.000 0.216 321 A C 2.257 179.789 177.584 -0.087 0.000 1.181 321 A CA 1.261 53.248 52.037 -0.083 0.000 0.620 321 A CB -0.592 18.346 19.000 -0.102 0.000 0.819 321 A HN 0.337 nan 8.150 nan 0.000 0.442 322 L N -0.696 120.477 121.223 -0.083 0.000 2.056 322 L HA -0.158 4.231 4.340 0.081 0.000 0.207 322 L C 2.546 179.406 176.870 -0.016 0.000 1.078 322 L CA 0.984 55.779 54.840 -0.073 0.000 0.749 322 L CB -0.509 41.484 42.059 -0.109 0.000 0.901 322 L HN 0.370 nan 8.230 nan 0.000 0.433 323 L N -0.552 120.663 121.223 -0.014 0.000 2.079 323 L HA -0.163 4.226 4.340 0.081 0.000 0.210 323 L C 2.665 179.627 176.870 0.154 0.000 1.081 323 L CA 1.385 56.256 54.840 0.050 0.000 0.752 323 L CB -1.161 40.979 42.059 0.136 0.000 0.896 323 L HN 0.320 nan 8.230 nan 0.000 0.433 324 G N 0.470 109.373 108.800 0.171 0.000 2.459 324 G HA2 -0.249 3.760 3.960 0.081 0.000 0.217 324 G HA3 -0.249 3.760 3.960 0.081 0.000 0.217 324 G C 1.498 176.550 174.900 0.254 0.000 1.183 324 G CA 0.687 45.919 45.100 0.220 0.000 0.776 324 G HN 0.160 nan 8.290 nan 0.000 0.552 325 I N -0.074 120.589 120.570 0.155 0.000 2.163 325 I HA -0.178 4.040 4.170 0.081 0.000 0.243 325 I C 2.424 178.731 176.117 0.317 0.000 1.085 325 I CA 0.922 62.344 61.300 0.205 0.000 1.347 325 I CB -1.258 36.766 38.000 0.040 0.000 1.044 325 I HN 0.493 nan 8.210 nan 0.000 0.408 326 W N 1.267 122.579 121.300 0.019 0.000 2.317 326 W HA -0.327 4.381 4.660 0.080 0.000 0.318 326 W C 2.596 179.172 176.519 0.096 0.000 1.227 326 W CA 1.545 58.873 57.345 -0.028 0.000 1.269 326 W CB -0.416 28.903 29.460 -0.235 0.000 1.155 326 W HN 0.099 nan 8.180 nan 0.000 0.484 327 Y N 0.257 120.737 120.300 0.299 0.000 2.263 327 Y HA -0.131 4.467 4.550 0.080 0.000 0.292 327 Y C 2.450 178.460 175.900 0.184 0.000 1.130 327 Y CA 1.430 59.633 58.100 0.171 0.000 1.179 327 Y CB -1.159 37.390 38.460 0.149 0.000 0.998 327 Y HN -0.094 nan 8.280 nan 0.000 0.532 328 I N -0.126 120.664 120.570 0.367 0.000 2.193 328 I HA -0.269 3.949 4.170 0.081 0.000 0.240 328 I C 1.354 177.622 176.117 0.251 0.000 1.084 328 I CA 1.697 63.184 61.300 0.311 0.000 1.365 328 I CB -0.296 37.945 38.000 0.401 0.000 1.064 328 I HN 0.174 nan 8.210 nan 0.000 0.410 329 N N -1.043 117.830 118.700 0.290 0.000 2.405 329 N HA 0.002 4.791 4.740 0.081 0.000 0.175 329 N C 1.478 177.089 175.510 0.168 0.000 1.051 329 N CA 0.470 53.699 53.050 0.298 0.000 0.899 329 N CB 0.241 38.990 38.487 0.436 0.000 1.000 329 N HN 0.303 nan 8.380 nan 0.000 0.451 330 C N -1.131 118.133 119.300 -0.060 0.000 2.469 330 C HA 0.198 4.707 4.460 0.081 0.000 0.309 330 C C 1.880 176.363 174.990 -0.845 0.000 1.385 330 C CA -0.130 58.539 59.018 -0.583 0.000 1.890 330 C CB -0.868 26.308 27.740 -0.940 0.000 2.245 330 C HN 0.417 nan 8.230 nan 0.000 0.530 331 Y N 1.208 121.223 120.300 -0.474 0.000 2.475 331 Y HA 0.240 4.838 4.550 0.080 0.000 0.289 331 Y C 2.139 178.024 175.900 -0.025 0.000 1.121 331 Y CA 1.270 59.271 58.100 -0.165 0.000 1.257 331 Y CB -0.287 38.178 38.460 0.008 0.000 1.026 331 Y HN 0.442 nan 8.280 nan 0.000 0.555 332 G N -0.249 108.633 108.800 0.137 0.000 2.160 332 G HA2 -0.294 3.714 3.960 0.081 0.000 0.244 332 G HA3 -0.294 3.714 3.960 0.081 0.000 0.244 332 G C -0.205 174.778 174.900 0.138 0.000 1.022 332 G CA -0.073 45.100 45.100 0.121 0.000 0.741 332 G HN 0.290 nan 8.290 nan 0.000 0.508 333 C N 0.688 120.097 119.300 0.182 0.000 2.627 333 C HA 0.302 4.810 4.460 0.081 0.000 0.404 333 C C 1.843 176.920 174.990 0.144 0.000 1.340 333 C CA -0.061 59.049 59.018 0.153 0.000 1.758 333 C CB 0.242 28.074 27.740 0.154 0.000 2.501 333 C HN 0.628 nan 8.230 nan 0.000 0.588 334 E N 0.699 120.964 120.200 0.107 0.000 2.208 334 E HA -0.073 4.325 4.350 0.081 0.000 0.193 334 E C 1.165 177.843 176.600 0.130 0.000 0.988 334 E CA 0.956 57.409 56.400 0.088 0.000 0.828 334 E CB 0.277 30.001 29.700 0.041 0.000 0.763 334 E HN 0.903 nan 8.360 nan 0.000 0.478 335 T N -2.248 112.416 114.554 0.184 0.000 2.907 335 T HA 0.435 4.833 4.350 0.081 0.000 0.290 335 T C -1.120 173.777 174.700 0.329 0.000 1.066 335 T CA -0.922 61.352 62.100 0.290 0.000 1.012 335 T CB 2.191 71.304 68.868 0.409 0.000 1.184 335 T HN 0.039 nan 8.240 nan 0.000 0.522 336 H N -0.113 119.074 119.070 0.195 0.000 2.934 336 H HA 0.668 5.272 4.556 0.080 0.000 0.340 336 H C -0.845 174.368 175.328 -0.191 0.000 1.008 336 H CA -0.117 55.959 56.048 0.046 0.000 1.317 336 H CB 1.244 31.058 29.762 0.087 0.000 1.670 336 H HN 1.067 nan 8.280 nan 0.000 0.516 337 A N 5.684 128.046 122.820 -0.764 0.000 2.301 337 A HA 0.567 4.935 4.320 0.081 0.000 0.312 337 A C -0.948 176.185 177.584 -0.752 0.000 1.182 337 A CA -0.711 50.686 52.037 -1.067 0.000 0.826 337 A CB 0.448 18.642 19.000 -1.343 0.000 1.134 337 A HN 0.692 nan 8.150 nan 0.000 0.501 338 L N 3.123 124.041 121.223 -0.508 0.000 2.298 338 L HA 0.442 4.831 4.340 0.081 0.000 0.284 338 L C -0.919 175.865 176.870 -0.143 0.000 1.013 338 L CA -0.156 54.553 54.840 -0.218 0.000 0.824 338 L CB 1.185 43.218 42.059 -0.043 0.000 1.221 338 L HN 0.621 nan 8.230 nan 0.000 0.418 339 L N 5.741 126.887 121.223 -0.129 0.000 2.488 339 L HA 0.367 4.756 4.340 0.081 0.000 0.250 339 L C -2.387 174.566 176.870 0.139 0.000 1.280 339 L CA -1.559 53.216 54.840 -0.108 0.000 0.929 339 L CB 1.160 42.936 42.059 -0.471 0.000 1.200 339 L HN 0.336 nan 8.230 nan 0.000 0.495 340 P HA 0.056 nan 4.420 nan 0.000 0.282 340 P C -0.858 176.619 177.300 0.294 0.000 1.262 340 P CA -0.146 63.111 63.100 0.262 0.000 0.773 340 P CB 0.613 32.390 31.700 0.128 0.000 0.879 341 Y N 2.662 123.076 120.300 0.191 0.000 2.735 341 Y HA 0.251 4.850 4.550 0.081 0.000 0.354 341 Y C 0.660 176.627 175.900 0.111 0.000 1.288 341 Y CA 0.305 58.505 58.100 0.165 0.000 1.836 341 Y CB -0.269 38.339 38.460 0.246 0.000 1.920 341 Y HN 0.346 nan 8.280 nan 0.000 0.438 342 D N 0.872 121.362 120.400 0.149 0.000 2.688 342 D HA 0.003 4.692 4.640 0.081 0.000 0.210 342 D C 0.335 176.699 176.300 0.106 0.000 1.333 342 D CA -0.167 53.920 54.000 0.146 0.000 0.920 342 D CB 1.474 42.397 40.800 0.205 0.000 1.554 342 D HN 0.221 nan 8.370 nan 0.000 0.579 343 Q N 2.649 122.459 119.800 0.016 0.000 2.124 343 Q HA -0.113 4.275 4.340 0.081 0.000 0.202 343 Q C 1.146 177.190 176.000 0.073 0.000 0.977 343 Q CA 1.682 57.462 55.803 -0.038 0.000 0.850 343 Q CB -0.209 28.414 28.738 -0.192 0.000 0.901 343 Q HN 0.689 nan 8.270 nan 0.000 0.429 344 Y N -0.995 119.391 120.300 0.144 0.000 2.333 344 Y HA -0.128 4.470 4.550 0.080 0.000 0.290 344 Y C 1.448 177.487 175.900 0.231 0.000 1.144 344 Y CA 0.581 58.794 58.100 0.189 0.000 1.228 344 Y CB 0.063 38.608 38.460 0.142 0.000 0.985 344 Y HN 0.124 nan 8.280 nan 0.000 0.542 345 M N 0.214 120.013 119.600 0.332 0.000 2.571 345 M HA 0.008 4.536 4.480 0.081 0.000 0.235 345 M C 1.169 177.609 176.300 0.233 0.000 1.216 345 M CA 0.207 55.649 55.300 0.236 0.000 0.979 345 M CB -0.348 32.335 32.600 0.139 0.000 1.616 345 M HN 0.448 nan 8.290 nan 0.000 0.469 346 H N -1.452 117.700 119.070 0.137 0.000 2.521 346 H HA 0.051 4.656 4.556 0.082 0.000 0.286 346 H C 1.490 176.884 175.328 0.110 0.000 1.034 346 H CA 0.781 56.891 56.048 0.103 0.000 1.278 346 H CB 0.110 29.910 29.762 0.062 0.000 1.386 346 H HN 0.107 nan 8.280 nan 0.000 0.567 347 R N -0.382 119.913 120.500 -0.342 0.000 2.432 347 R HA 0.092 4.481 4.340 0.081 0.000 0.260 347 R C 0.871 177.159 176.300 -0.020 0.000 0.935 347 R CA -0.216 55.743 56.100 -0.236 0.000 1.080 347 R CB -0.816 29.249 30.300 -0.392 0.000 1.155 347 R HN 0.356 nan 8.270 nan 0.000 0.531 348 F N 1.857 121.781 119.950 -0.044 0.000 2.102 348 F HA -0.184 4.394 4.527 0.085 0.000 0.298 348 F C 2.130 178.006 175.800 0.127 0.000 1.105 348 F CA 1.789 59.820 58.000 0.052 0.000 1.239 348 F CB -0.086 38.974 39.000 0.101 0.000 0.991 348 F HN 0.098 nan 8.300 nan 0.000 0.474 349 A N 0.150 123.079 122.820 0.182 0.000 1.902 349 A HA -0.051 4.317 4.320 0.081 0.000 0.217 349 A C 2.392 179.981 177.584 0.008 0.000 1.181 349 A CA 1.701 53.783 52.037 0.076 0.000 0.623 349 A CB -1.551 17.497 19.000 0.080 0.000 0.818 349 A HN 0.488 nan 8.150 nan 0.000 0.443 350 A N -1.251 121.568 122.820 -0.002 0.000 1.883 350 A HA -0.167 4.202 4.320 0.081 0.000 0.217 350 A C 2.131 179.642 177.584 -0.122 0.000 1.186 350 A CA 1.785 53.794 52.037 -0.047 0.000 0.624 350 A CB -0.931 18.038 19.000 -0.051 0.000 0.822 350 A HN 0.755 nan 8.150 nan 0.000 0.444 351 Y N -0.659 119.457 120.300 -0.307 0.000 2.114 351 Y HA -0.254 4.348 4.550 0.086 0.000 0.282 351 Y C 1.886 177.442 175.900 -0.573 0.000 1.165 351 Y CA 2.128 59.929 58.100 -0.498 0.000 1.148 351 Y CB -0.516 37.529 38.460 -0.693 0.000 0.972 351 Y HN 0.291 nan 8.280 nan 0.000 0.504 352 F N 0.067 119.814 119.950 -0.339 0.000 2.661 352 F HA -0.105 4.471 4.527 0.082 0.000 0.298 352 F C 2.378 178.019 175.800 -0.266 0.000 1.137 352 F CA 0.755 58.528 58.000 -0.378 0.000 1.454 352 F CB -0.238 38.516 39.000 -0.409 0.000 1.103 352 F HN 0.117 nan 8.300 nan 0.000 0.577 353 Q N 0.155 119.910 119.800 -0.075 0.000 2.061 353 Q HA -0.321 4.068 4.340 0.081 0.000 0.204 353 Q C 2.243 178.165 176.000 -0.131 0.000 0.984 353 Q CA 2.137 57.904 55.803 -0.061 0.000 0.846 353 Q CB -0.285 28.423 28.738 -0.049 0.000 0.902 353 Q HN 0.514 nan 8.270 nan 0.000 0.421 354 Q N -0.379 119.268 119.800 -0.254 0.000 2.016 354 Q HA -0.146 4.243 4.340 0.081 0.000 0.200 354 Q C 2.049 177.851 176.000 -0.329 0.000 0.978 354 Q CA 1.657 57.282 55.803 -0.295 0.000 0.833 354 Q CB -0.400 28.109 28.738 -0.382 0.000 0.895 354 Q HN 0.403 nan 8.270 nan 0.000 0.427 355 G N 0.748 109.248 108.800 -0.501 0.000 2.446 355 G HA2 -0.324 3.684 3.960 0.081 0.000 0.217 355 G HA3 -0.324 3.684 3.960 0.081 0.000 0.217 355 G C 1.253 176.081 174.900 -0.119 0.000 1.168 355 G CA 1.129 45.960 45.100 -0.449 0.000 0.771 355 G HN 0.448 nan 8.290 nan 0.000 0.551 356 D N 0.118 120.527 120.400 0.015 0.000 2.106 356 D HA 0.015 4.704 4.640 0.081 0.000 0.203 356 D C 2.773 179.098 176.300 0.042 0.000 0.977 356 D CA 0.699 54.747 54.000 0.081 0.000 0.844 356 D CB -0.169 40.697 40.800 0.110 0.000 1.002 356 D HN 0.292 nan 8.370 nan 0.000 0.461 357 M N 0.232 119.835 119.600 0.005 0.000 2.175 357 M HA -0.074 4.455 4.480 0.081 0.000 0.264 357 M C 2.195 178.483 176.300 -0.021 0.000 1.063 357 M CA 1.058 56.358 55.300 0.000 0.000 1.119 357 M CB -0.146 32.449 32.600 -0.008 0.000 1.377 357 M HN -0.004 nan 8.290 nan 0.000 0.415 358 E N -0.105 120.060 120.200 -0.058 0.000 2.152 358 E HA -0.109 4.289 4.350 0.081 0.000 0.192 358 E C 1.856 178.434 176.600 -0.037 0.000 0.983 358 E CA 1.027 57.391 56.400 -0.060 0.000 0.818 358 E CB 0.272 29.911 29.700 -0.102 0.000 0.758 358 E HN 0.352 nan 8.360 nan 0.000 0.467 359 S N 0.691 116.374 115.700 -0.029 0.000 2.345 359 S HA -0.035 4.484 4.470 0.081 0.000 0.219 359 S C 1.347 175.955 174.600 0.014 0.000 1.031 359 S CA 1.005 59.199 58.200 -0.010 0.000 0.984 359 S CB -0.024 63.194 63.200 0.029 0.000 0.874 359 S HN 0.270 nan 8.310 nan 0.000 0.451 360 N N 0.546 119.284 118.700 0.064 0.000 2.205 360 N HA 0.179 4.967 4.740 0.081 0.000 0.201 360 N C 0.425 175.955 175.510 0.033 0.000 1.128 360 N CA 0.025 53.149 53.050 0.122 0.000 0.867 360 N CB 0.455 39.126 38.487 0.306 0.000 0.996 360 N HN 0.291 nan 8.380 nan 0.000 0.503 361 G N 1.125 109.933 108.800 0.014 0.000 2.916 361 G HA2 0.158 4.166 3.960 0.081 0.000 0.280 361 G HA3 0.158 4.166 3.960 0.081 0.000 0.280 361 G C 0.154 175.068 174.900 0.023 0.000 0.758 361 G CA 0.037 45.129 45.100 -0.013 0.000 1.993 361 G HN -0.127 nan 8.290 nan 0.000 0.564 362 K N 0.456 120.874 120.400 0.030 0.000 2.509 362 K HA 0.313 4.681 4.320 0.081 0.000 0.266 362 K C -0.559 176.133 176.600 0.154 0.000 0.987 362 K CA -0.933 55.428 56.287 0.125 0.000 0.868 362 K CB 1.988 34.551 32.500 0.104 0.000 1.421 362 K HN 0.446 nan 8.250 nan 0.000 0.444 363 Y N -1.341 118.939 120.300 -0.033 0.000 2.666 363 Y HA 0.424 5.017 4.550 0.072 0.000 0.260 363 Y C -0.243 175.635 175.900 -0.037 0.000 1.089 363 Y CA -0.563 57.494 58.100 -0.072 0.000 1.246 363 Y CB 0.882 39.298 38.460 -0.073 0.000 1.353 363 Y HN 0.159 nan 8.280 nan 0.000 0.558 364 I N 3.278 123.660 120.570 -0.313 0.000 2.406 364 I HA 0.293 4.511 4.170 0.081 0.000 0.290 364 I C 0.367 176.469 176.117 -0.025 0.000 0.999 364 I CA -0.687 60.450 61.300 -0.272 0.000 1.124 364 I CB 1.619 39.416 38.000 -0.340 0.000 1.289 364 I HN 0.294 nan 8.210 nan 0.000 0.441 365 T N 1.690 116.246 114.554 0.003 0.000 2.847 365 T HA 0.268 4.666 4.350 0.081 0.000 0.279 365 T C 1.144 175.907 174.700 0.104 0.000 0.984 365 T CA -0.606 61.548 62.100 0.090 0.000 0.988 365 T CB 1.731 70.639 68.868 0.067 0.000 1.040 365 T HN 0.665 nan 8.240 nan 0.000 0.528 366 K N 0.324 120.767 120.400 0.071 0.000 2.113 366 K HA -0.175 4.194 4.320 0.081 0.000 0.208 366 K C 2.294 178.792 176.600 -0.170 0.000 1.047 366 K CA 1.862 58.008 56.287 -0.235 0.000 0.928 366 K CB -0.549 31.711 32.500 -0.400 0.000 0.716 366 K HN 0.748 nan 8.250 nan 0.000 0.446 367 S N -1.391 114.263 115.700 -0.076 0.000 2.555 367 S HA 0.054 4.573 4.470 0.081 0.000 0.230 367 S C 1.365 175.945 174.600 -0.033 0.000 0.978 367 S CA 0.816 58.984 58.200 -0.054 0.000 0.934 367 S CB 0.130 63.312 63.200 -0.030 0.000 0.766 367 S HN 0.583 nan 8.310 nan 0.000 0.533 368 G N 0.533 109.320 108.800 -0.021 0.000 2.195 368 G HA2 -0.109 3.899 3.960 0.081 0.000 0.246 368 G HA3 -0.109 3.899 3.960 0.081 0.000 0.246 368 G C 0.255 175.128 174.900 -0.044 0.000 0.984 368 G CA -0.078 45.007 45.100 -0.024 0.000 0.633 368 G HN 1.347 nan 8.290 nan 0.000 0.525 369 A N 0.665 123.465 122.820 -0.033 0.000 2.440 369 A HA 0.637 5.005 4.320 0.081 0.000 0.251 369 A C 0.864 178.406 177.584 -0.070 0.000 1.089 369 A CA 0.280 52.295 52.037 -0.037 0.000 0.779 369 A CB 0.272 19.266 19.000 -0.011 0.000 1.022 369 A HN 0.613 nan 8.150 nan 0.000 0.492 370 R N 1.943 122.392 120.500 -0.084 0.000 2.537 370 R HA 0.263 4.652 4.340 0.081 0.000 0.280 370 R C 0.254 176.499 176.300 -0.091 0.000 1.058 370 R CA -0.005 56.027 56.100 -0.112 0.000 1.057 370 R CB 0.235 30.504 30.300 -0.052 0.000 0.973 370 R HN 0.762 nan 8.270 nan 0.000 0.438 371 V N 1.698 121.524 119.914 -0.146 0.000 2.901 371 V HA 0.015 4.184 4.120 0.081 0.000 0.307 371 V C 0.349 176.300 176.094 -0.238 0.000 1.084 371 V CA -0.056 62.060 62.300 -0.308 0.000 1.184 371 V CB 1.010 32.480 31.823 -0.587 0.000 0.941 371 V HN 0.930 nan 8.190 nan 0.000 0.493 372 D N 1.520 121.794 120.400 -0.209 0.000 2.696 372 D HA 0.242 4.931 4.640 0.081 0.000 0.269 372 D C -0.031 176.278 176.300 0.015 0.000 1.319 372 D CA 0.035 54.004 54.000 -0.052 0.000 0.826 372 D CB -0.496 40.327 40.800 0.038 0.000 1.086 372 D HN 1.050 nan 8.370 nan 0.000 0.481 373 H N -3.599 115.454 119.070 -0.028 0.000 2.990 373 H HA 0.504 5.109 4.556 0.082 0.000 0.336 373 H C -0.649 174.604 175.328 -0.126 0.000 1.306 373 H CA -1.035 54.987 56.048 -0.043 0.000 1.118 373 H CB 0.412 30.141 29.762 -0.054 0.000 1.856 373 H HN -0.307 nan 8.280 nan 0.000 0.538 374 Q N 0.872 120.686 119.800 0.023 0.000 2.392 374 Q HA 0.251 4.640 4.340 0.081 0.000 0.262 374 Q C 0.352 176.079 176.000 -0.455 0.000 1.003 374 Q CA 0.735 56.451 55.803 -0.144 0.000 0.888 374 Q CB 1.486 30.196 28.738 -0.047 0.000 1.260 374 Q HN 0.982 nan 8.270 nan 0.000 0.435 375 T N -2.037 112.112 114.554 -0.675 0.000 2.624 375 T HA 0.524 4.922 4.350 0.081 0.000 0.223 375 T C 0.621 174.669 174.700 -1.087 0.000 0.992 375 T CA -0.197 61.076 62.100 -1.378 0.000 1.111 375 T CB -0.430 67.952 68.868 -0.811 0.000 2.611 375 T HN 0.567 nan 8.240 nan 0.000 0.489 376 G N 3.121 111.540 108.800 -0.635 0.000 2.414 376 G HA2 0.481 4.489 3.960 0.081 0.000 0.236 376 G HA3 0.481 4.489 3.960 0.081 0.000 0.236 376 G C -2.246 172.632 174.900 -0.036 0.000 1.293 376 G CA -0.769 44.248 45.100 -0.138 0.000 0.869 376 G HN 0.674 nan 8.290 nan 0.000 0.556 377 P HA 0.328 nan 4.420 nan 0.000 0.278 377 P C -0.171 177.198 177.300 0.115 0.000 1.258 377 P CA -0.692 62.479 63.100 0.118 0.000 0.811 377 P CB 1.396 33.216 31.700 0.201 0.000 1.063 378 I N 0.663 121.306 120.570 0.122 0.000 2.452 378 I HA 0.070 4.289 4.170 0.081 0.000 0.287 378 I C 0.368 176.641 176.117 0.260 0.000 1.079 378 I CA -0.169 61.212 61.300 0.135 0.000 1.387 378 I CB 0.552 38.596 38.000 0.073 0.000 1.404 378 I HN -0.014 nan 8.210 nan 0.000 0.522 379 V N 7.563 127.609 119.914 0.220 0.000 2.472 379 V HA 0.502 4.670 4.120 0.081 0.000 0.290 379 V C -0.324 175.934 176.094 0.274 0.000 1.037 379 V CA -0.299 62.134 62.300 0.223 0.000 0.908 379 V CB 1.243 33.149 31.823 0.139 0.000 0.985 379 V HN 0.830 nan 8.190 nan 0.000 0.454 380 W N 2.858 124.138 121.300 -0.033 0.000 2.959 380 W HA 0.840 5.548 4.660 0.078 0.000 0.358 380 W C -0.232 176.239 176.519 -0.080 0.000 1.228 380 W CA -0.513 56.786 57.345 -0.077 0.000 1.183 380 W CB 1.164 30.543 29.460 -0.135 0.000 1.467 380 W HN 1.082 nan 8.180 nan 0.000 0.578 381 G N 0.601 109.405 108.800 0.006 0.000 2.369 381 G HA2 0.333 4.342 3.960 0.081 0.000 0.307 381 G HA3 0.333 4.342 3.960 0.081 0.000 0.307 381 G C -1.917 173.071 174.900 0.146 0.000 1.327 381 G CA -0.884 44.127 45.100 -0.147 0.000 0.963 381 G HN 0.596 nan 8.290 nan 0.000 0.590 382 E N -0.167 120.194 120.200 0.268 0.000 2.413 382 E HA 0.524 4.923 4.350 0.081 0.000 0.277 382 E C -2.699 173.975 176.600 0.124 0.000 0.958 382 E CA -1.395 55.148 56.400 0.239 0.000 0.779 382 E CB 3.023 32.926 29.700 0.338 0.000 1.278 382 E HN 0.404 nan 8.360 nan 0.000 0.456 383 P HA 0.103 nan 4.420 nan 0.000 0.271 383 P C 0.060 177.211 177.300 -0.249 0.000 1.218 383 P CA -0.129 62.953 63.100 -0.030 0.000 0.780 383 P CB 0.498 32.219 31.700 0.034 0.000 0.901 384 G N 0.779 109.219 108.800 -0.600 0.000 2.467 384 G HA2 0.326 4.335 3.960 0.081 0.000 0.257 384 G HA3 0.326 4.335 3.960 0.081 0.000 0.257 384 G C 0.956 175.439 174.900 -0.693 0.000 1.227 384 G CA -0.349 44.034 45.100 -1.194 0.000 0.835 384 G HN 0.536 nan 8.290 nan 0.000 0.556 385 T N -0.520 113.772 114.554 -0.436 0.000 3.144 385 T HA 0.014 4.413 4.350 0.081 0.000 0.249 385 T C 1.641 176.073 174.700 -0.447 0.000 1.089 385 T CA -0.118 61.688 62.100 -0.491 0.000 0.989 385 T CB -0.039 68.688 68.868 -0.235 0.000 0.992 385 T HN 0.341 nan 8.240 nan 0.000 0.540 386 N N 2.710 121.237 118.700 -0.287 0.000 2.025 386 N HA -0.060 4.728 4.740 0.081 0.000 0.194 386 N C 2.243 177.571 175.510 -0.302 0.000 1.044 386 N CA 1.825 54.768 53.050 -0.178 0.000 0.851 386 N CB -1.138 37.300 38.487 -0.082 0.000 1.036 386 N HN 0.589 nan 8.380 nan 0.000 0.422 387 G N 0.727 109.297 108.800 -0.382 0.000 2.450 387 G HA2 -0.303 3.706 3.960 0.081 0.000 0.220 387 G HA3 -0.303 3.706 3.960 0.081 0.000 0.220 387 G C 1.441 175.570 174.900 -1.284 0.000 1.130 387 G CA 0.762 45.433 45.100 -0.715 0.000 0.760 387 G HN 0.401 nan 8.290 nan 0.000 0.557 388 Q N -0.402 118.595 119.800 -1.338 0.000 2.061 388 Q HA -0.171 4.217 4.340 0.081 0.000 0.204 388 Q C 1.871 177.244 176.000 -1.045 0.000 0.984 388 Q CA 1.263 55.953 55.803 -1.856 0.000 0.846 388 Q CB -0.108 27.836 28.738 -1.323 0.000 0.902 388 Q HN 0.606 nan 8.270 nan 0.000 0.421 389 H N -1.448 117.339 119.070 -0.472 0.000 2.533 389 H HA 0.226 4.830 4.556 0.081 0.000 0.271 389 H C 0.925 176.146 175.328 -0.178 0.000 1.000 389 H CA 0.695 56.597 56.048 -0.244 0.000 1.149 389 H CB 0.475 30.137 29.762 -0.167 0.000 1.375 389 H HN 0.365 nan 8.280 nan 0.000 0.582 390 A N 0.582 123.280 122.820 -0.204 0.000 2.010 390 A HA 0.117 4.485 4.320 0.081 0.000 0.210 390 A C 1.256 178.892 177.584 0.087 0.000 1.479 390 A CA 0.406 52.420 52.037 -0.039 0.000 0.748 390 A CB -0.197 18.823 19.000 0.034 0.000 1.125 390 A HN 0.261 nan 8.150 nan 0.000 0.522 391 F N -4.154 115.924 119.950 0.212 0.000 2.798 391 F HA 0.472 5.049 4.527 0.083 0.000 0.328 391 F C 0.981 177.033 175.800 0.419 0.000 1.098 391 F CA -0.934 57.239 58.000 0.289 0.000 1.172 391 F CB -0.136 39.053 39.000 0.315 0.000 1.072 391 F HN 0.057 nan 8.300 nan 0.000 0.555 392 Y N 1.666 122.014 120.300 0.081 0.000 2.421 392 Y HA -0.121 4.477 4.550 0.080 0.000 0.292 392 Y C 2.642 178.743 175.900 0.334 0.000 1.136 392 Y CA 1.132 59.371 58.100 0.232 0.000 1.255 392 Y CB -0.958 37.619 38.460 0.195 0.000 0.991 392 Y HN 0.328 nan 8.280 nan 0.000 0.552 393 Q N 0.798 120.846 119.800 0.415 0.000 2.096 393 Q HA -0.240 4.149 4.340 0.081 0.000 0.208 393 Q C 2.210 178.373 176.000 0.272 0.000 0.993 393 Q CA 2.133 58.122 55.803 0.309 0.000 0.862 393 Q CB -0.839 28.023 28.738 0.206 0.000 0.915 393 Q HN 0.607 nan 8.270 nan 0.000 0.416 394 L N -0.782 120.602 121.223 0.268 0.000 2.109 394 L HA -0.025 4.364 4.340 0.081 0.000 0.207 394 L C 2.153 179.130 176.870 0.180 0.000 1.086 394 L CA 1.014 55.971 54.840 0.195 0.000 0.760 394 L CB -0.147 42.018 42.059 0.177 0.000 0.910 394 L HN 0.357 nan 8.230 nan 0.000 0.437 395 I N -0.985 119.713 120.570 0.213 0.000 2.226 395 I HA -0.300 3.919 4.170 0.081 0.000 0.245 395 I C 2.378 178.496 176.117 0.002 0.000 1.100 395 I CA 1.030 62.371 61.300 0.069 0.000 1.374 395 I CB -0.663 37.303 38.000 -0.057 0.000 1.057 395 I HN 0.353 nan 8.210 nan 0.000 0.413 396 H N 0.569 119.739 119.070 0.167 0.000 2.372 396 H HA 0.027 4.632 4.556 0.081 0.000 0.301 396 H C 1.228 176.618 175.328 0.104 0.000 1.065 396 H CA 1.160 57.331 56.048 0.205 0.000 1.364 396 H CB 0.260 30.247 29.762 0.374 0.000 1.406 396 H HN 0.476 nan 8.280 nan 0.000 0.521 397 Q N -0.061 119.833 119.800 0.157 0.000 2.086 397 Q HA 0.220 4.609 4.340 0.081 0.000 0.220 397 Q C 0.739 176.754 176.000 0.024 0.000 0.792 397 Q CA -0.284 55.527 55.803 0.012 0.000 1.062 397 Q CB 1.948 30.616 28.738 -0.117 0.000 1.198 397 Q HN 0.202 nan 8.270 nan 0.000 0.466 398 G N 0.568 109.402 108.800 0.058 0.000 2.509 398 G HA2 0.185 4.193 3.960 0.081 0.000 0.269 398 G HA3 0.185 4.193 3.960 0.081 0.000 0.269 398 G C 0.655 175.573 174.900 0.030 0.000 1.416 398 G CA 0.122 45.248 45.100 0.044 0.000 1.052 398 G HN 0.168 nan 8.290 nan 0.000 0.542 399 T N -2.668 111.901 114.554 0.024 0.000 3.174 399 T HA 0.415 4.814 4.350 0.081 0.000 0.269 399 T C 0.271 174.985 174.700 0.025 0.000 1.017 399 T CA -0.265 61.847 62.100 0.020 0.000 0.899 399 T CB 0.159 69.034 68.868 0.013 0.000 1.077 399 T HN 0.191 nan 8.240 nan 0.000 0.552 400 K N 1.315 121.732 120.400 0.028 0.000 2.207 400 K HA 0.601 4.970 4.320 0.081 0.000 0.255 400 K C -0.790 175.829 176.600 0.030 0.000 0.941 400 K CA -0.654 55.651 56.287 0.031 0.000 0.825 400 K CB 2.004 34.520 32.500 0.027 0.000 1.119 400 K HN 0.195 nan 8.250 nan 0.000 0.430 401 M N 4.511 124.126 119.600 0.026 0.000 2.108 401 M HA 0.404 4.933 4.480 0.081 0.000 0.354 401 M C -1.275 175.017 176.300 -0.014 0.000 1.229 401 M CA -0.322 54.969 55.300 -0.014 0.000 1.081 401 M CB 0.331 32.916 32.600 -0.026 0.000 1.606 401 M HN 0.541 nan 8.290 nan 0.000 0.467 402 I N 7.802 128.348 120.570 -0.041 0.000 2.521 402 I HA 0.347 4.566 4.170 0.081 0.000 0.277 402 I C -2.261 173.788 176.117 -0.113 0.000 1.054 402 I CA -1.901 59.398 61.300 -0.002 0.000 1.117 402 I CB 1.508 39.570 38.000 0.103 0.000 1.217 402 I HN 0.457 nan 8.210 nan 0.000 0.469 403 P HA 0.086 nan 4.420 nan 0.000 0.267 403 P C -0.904 176.290 177.300 -0.177 0.000 1.209 403 P CA -0.090 62.895 63.100 -0.192 0.000 0.763 403 P CB 0.389 32.042 31.700 -0.079 0.000 0.816 404 C N 3.125 122.343 119.300 -0.137 0.000 2.455 404 C HA 0.378 4.887 4.460 0.081 0.000 0.320 404 C C -0.290 174.702 174.990 0.003 0.000 1.226 404 C CA -0.447 58.452 59.018 -0.198 0.000 1.569 404 C CB 1.232 28.929 27.740 -0.072 0.000 2.200 404 C HN 0.496 nan 8.230 nan 0.000 0.491 405 D N 1.931 122.282 120.400 -0.081 0.000 2.317 405 D HA 0.452 5.141 4.640 0.081 0.000 0.234 405 D C -0.662 175.740 176.300 0.170 0.000 1.112 405 D CA 0.060 54.174 54.000 0.192 0.000 0.840 405 D CB 0.582 41.576 40.800 0.323 0.000 1.078 405 D HN 0.265 nan 8.370 nan 0.000 0.486 406 F N 2.041 122.064 119.950 0.122 0.000 2.410 406 F HA 0.429 5.005 4.527 0.082 0.000 0.349 406 F C 0.007 176.100 175.800 0.489 0.000 1.117 406 F CA -0.677 57.431 58.000 0.180 0.000 1.104 406 F CB 0.821 39.636 39.000 -0.308 0.000 1.122 406 F HN 0.050 nan 8.300 nan 0.000 0.483 407 L N 5.187 126.839 121.223 0.715 0.000 2.381 407 L HA 0.704 5.093 4.340 0.081 0.000 0.268 407 L C -0.868 176.183 176.870 0.301 0.000 0.997 407 L CA -0.431 54.742 54.840 0.555 0.000 0.818 407 L CB 2.365 44.691 42.059 0.444 0.000 1.310 407 L HN 0.564 nan 8.230 nan 0.000 0.416 408 I N 2.960 123.376 120.570 -0.256 0.000 2.785 408 I HA 0.446 4.665 4.170 0.081 0.000 0.293 408 I C -2.752 172.663 176.117 -1.169 0.000 1.446 408 I CA -1.613 59.328 61.300 -0.599 0.000 1.028 408 I CB 3.442 40.853 38.000 -0.981 0.000 1.349 408 I HN 0.388 nan 8.210 nan 0.000 0.438 409 P HA 0.159 nan 4.420 nan 0.000 0.285 409 P C 0.537 177.697 177.300 -0.232 0.000 1.259 409 P CA -0.171 62.555 63.100 -0.623 0.000 0.794 409 P CB 1.882 33.528 31.700 -0.090 0.000 0.940 410 V N 2.668 122.465 119.914 -0.195 0.000 2.295 410 V HA -0.188 3.981 4.120 0.081 0.000 0.246 410 V C 1.292 177.442 176.094 0.093 0.000 1.049 410 V CA 1.805 64.081 62.300 -0.039 0.000 1.024 410 V CB -0.936 30.850 31.823 -0.061 0.000 0.648 410 V HN 0.588 nan 8.190 nan 0.000 0.447 411 Q N 0.123 119.917 119.800 -0.010 0.000 2.278 411 Q HA 0.349 4.737 4.340 0.081 0.000 0.257 411 Q C -0.010 175.854 176.000 -0.227 0.000 0.928 411 Q CA -0.093 55.659 55.803 -0.086 0.000 0.932 411 Q CB 1.656 30.371 28.738 -0.037 0.000 1.221 411 Q HN 0.384 nan 8.270 nan 0.000 0.434 412 T N 1.102 115.358 114.554 -0.497 0.000 2.913 412 T HA 0.042 4.441 4.350 0.081 0.000 0.287 412 T C 1.073 175.635 174.700 -0.231 0.000 1.008 412 T CA -0.393 61.416 62.100 -0.486 0.000 1.067 412 T CB 0.860 69.283 68.868 -0.742 0.000 0.996 412 T HN 0.518 nan 8.240 nan 0.000 0.513 413 Q N 1.385 121.089 119.800 -0.161 0.000 2.369 413 Q HA -0.007 4.381 4.340 0.081 0.000 0.206 413 Q C 0.038 175.726 176.000 -0.519 0.000 0.963 413 Q CA 1.127 56.754 55.803 -0.294 0.000 0.894 413 Q CB 0.095 28.691 28.738 -0.236 0.000 0.965 413 Q HN 0.646 nan 8.270 nan 0.000 0.475 414 H N 0.337 119.367 119.070 -0.066 0.000 2.380 414 H HA 0.202 4.806 4.556 0.081 0.000 0.231 414 H C -2.105 173.166 175.328 -0.095 0.000 1.415 414 H CA -1.765 54.236 56.048 -0.077 0.000 1.433 414 H CB 1.012 30.724 29.762 -0.083 0.000 1.544 414 H HN 0.036 nan 8.280 nan 0.000 0.503 415 P HA 0.067 nan 4.420 nan 0.000 0.225 415 P C 0.743 178.054 177.300 0.018 0.000 1.768 415 P CA -0.154 62.941 63.100 -0.009 0.000 0.943 415 P CB -0.798 30.883 31.700 -0.032 0.000 1.936 416 I N -2.991 117.585 120.570 0.010 0.000 2.882 416 I HA 0.266 4.485 4.170 0.081 0.000 0.286 416 I C 0.716 176.866 176.117 0.056 0.000 1.139 416 I CA -0.712 60.585 61.300 -0.005 0.000 1.379 416 I CB 0.139 38.077 38.000 -0.104 0.000 1.410 416 I HN -0.050 nan 8.210 nan 0.000 0.594 417 R N 2.286 122.820 120.500 0.058 0.000 3.416 417 R HA -0.213 4.176 4.340 0.081 0.000 0.263 417 R C 0.049 176.392 176.300 0.072 0.000 1.053 417 R CA 1.008 57.159 56.100 0.085 0.000 0.705 417 R CB -2.009 28.387 30.300 0.161 0.000 1.124 417 R HN 0.924 nan 8.270 nan 0.000 0.444 418 K N -1.501 118.928 120.400 0.048 0.000 3.016 418 K HA -0.286 4.083 4.320 0.081 0.000 0.262 418 K C 0.841 177.471 176.600 0.051 0.000 1.043 418 K CA 1.109 57.419 56.287 0.038 0.000 0.761 418 K CB -1.567 30.950 32.500 0.028 0.000 1.230 418 K HN 0.910 nan 8.250 nan 0.000 0.485 419 G N -0.329 108.515 108.800 0.073 0.000 2.157 419 G HA2 -0.334 3.675 3.960 0.081 0.000 0.248 419 G HA3 -0.334 3.675 3.960 0.081 0.000 0.248 419 G C 0.594 175.568 174.900 0.125 0.000 0.979 419 G CA 0.292 45.451 45.100 0.099 0.000 0.650 419 G HN 0.257 nan 8.290 nan 0.000 0.529 420 L N 0.431 121.727 121.223 0.122 0.000 2.046 420 L HA 0.036 4.424 4.340 0.081 0.000 0.208 420 L C 2.486 179.405 176.870 0.083 0.000 1.077 420 L CA 2.945 57.833 54.840 0.080 0.000 0.747 420 L CB -0.590 41.499 42.059 0.051 0.000 0.896 420 L HN 0.493 nan 8.230 nan 0.000 0.432 421 H N -2.106 116.996 119.070 0.054 0.000 2.353 421 H HA -0.180 4.424 4.556 0.081 0.000 0.300 421 H C 2.090 177.479 175.328 0.101 0.000 1.090 421 H CA 1.813 57.899 56.048 0.063 0.000 1.327 421 H CB -0.023 29.773 29.762 0.057 0.000 1.383 421 H HN 0.497 nan 8.280 nan 0.000 0.508 422 H N 1.229 120.383 119.070 0.140 0.000 2.423 422 H HA -0.049 4.555 4.556 0.081 0.000 0.297 422 H C 2.400 177.753 175.328 0.041 0.000 1.075 422 H CA 1.276 57.368 56.048 0.074 0.000 1.342 422 H CB 0.160 29.948 29.762 0.044 0.000 1.395 422 H HN 0.120 nan 8.280 nan 0.000 0.530 423 K N 0.466 120.892 120.400 0.044 0.000 2.032 423 K HA -0.137 4.232 4.320 0.081 0.000 0.209 423 K C 2.035 178.608 176.600 -0.045 0.000 1.048 423 K CA 1.874 58.145 56.287 -0.027 0.000 0.927 423 K CB -0.257 32.245 32.500 0.002 0.000 0.712 423 K HN 0.350 nan 8.250 nan 0.000 0.441 424 I N 1.211 121.770 120.570 -0.019 0.000 2.226 424 I HA -0.291 3.928 4.170 0.081 0.000 0.245 424 I C 2.473 178.598 176.117 0.013 0.000 1.100 424 I CA 0.589 61.881 61.300 -0.013 0.000 1.374 424 I CB -0.270 37.712 38.000 -0.030 0.000 1.057 424 I HN 0.167 nan 8.210 nan 0.000 0.413 425 L N 0.675 121.908 121.223 0.017 0.000 2.012 425 L HA -0.216 4.173 4.340 0.081 0.000 0.210 425 L C 2.354 179.243 176.870 0.032 0.000 1.073 425 L CA 1.898 56.782 54.840 0.073 0.000 0.748 425 L CB -0.466 41.635 42.059 0.069 0.000 0.891 425 L HN 0.125 nan 8.230 nan 0.000 0.431 426 L N -0.863 120.254 121.223 -0.176 0.000 2.017 426 L HA -0.220 4.169 4.340 0.081 0.000 0.208 426 L C 2.676 179.526 176.870 -0.032 0.000 1.073 426 L CA 1.349 56.081 54.840 -0.181 0.000 0.745 426 L CB -0.909 40.979 42.059 -0.285 0.000 0.894 426 L HN 0.384 nan 8.230 nan 0.000 0.432 427 A N -0.060 122.739 122.820 -0.035 0.000 1.908 427 A HA -0.235 4.134 4.320 0.081 0.000 0.218 427 A C 2.102 179.687 177.584 0.000 0.000 1.181 427 A CA 2.006 54.031 52.037 -0.021 0.000 0.627 427 A CB -0.646 18.338 19.000 -0.027 0.000 0.818 427 A HN 0.496 nan 8.150 nan 0.000 0.445 428 N N -1.268 117.464 118.700 0.054 0.000 2.142 428 N HA -0.137 4.652 4.740 0.081 0.000 0.186 428 N C 1.625 177.154 175.510 0.033 0.000 1.023 428 N CA 1.547 54.657 53.050 0.100 0.000 0.852 428 N CB -0.426 38.188 38.487 0.213 0.000 0.998 428 N HN 0.567 nan 8.380 nan 0.000 0.424 429 F N 2.266 122.057 119.950 -0.266 0.000 2.091 429 F HA -0.185 4.390 4.527 0.080 0.000 0.299 429 F C 2.116 177.671 175.800 -0.409 0.000 1.103 429 F CA 1.365 58.976 58.000 -0.648 0.000 1.228 429 F CB -0.291 38.339 39.000 -0.617 0.000 0.984 429 F HN -0.073 nan 8.300 nan 0.000 0.477 430 L N -0.190 120.970 121.223 -0.106 0.000 2.072 430 L HA -0.094 4.294 4.340 0.081 0.000 0.205 430 L C 2.823 179.533 176.870 -0.266 0.000 1.079 430 L CA 1.025 55.752 54.840 -0.189 0.000 0.752 430 L CB -1.194 40.832 42.059 -0.054 0.000 0.906 430 L HN 0.227 nan 8.230 nan 0.000 0.436 431 A N -0.763 121.949 122.820 -0.179 0.000 1.930 431 A HA -0.187 4.181 4.320 0.081 0.000 0.217 431 A C 2.295 179.777 177.584 -0.169 0.000 1.175 431 A CA 1.167 53.113 52.037 -0.151 0.000 0.627 431 A CB -0.318 18.630 19.000 -0.087 0.000 0.815 431 A HN 0.362 nan 8.150 nan 0.000 0.443 432 Q N -0.273 119.418 119.800 -0.183 0.000 2.050 432 Q HA -0.143 4.246 4.340 0.081 0.000 0.202 432 Q C 2.439 178.227 176.000 -0.353 0.000 0.980 432 Q CA 2.304 58.041 55.803 -0.109 0.000 0.840 432 Q CB -1.032 27.781 28.738 0.124 0.000 0.898 432 Q HN 0.870 nan 8.270 nan 0.000 0.424 433 T N -1.711 112.412 114.554 -0.717 0.000 2.904 433 T HA -0.111 4.287 4.350 0.081 0.000 0.267 433 T C 1.717 176.192 174.700 -0.375 0.000 1.059 433 T CA 1.285 62.973 62.100 -0.686 0.000 1.137 433 T CB -0.065 68.294 68.868 -0.848 0.000 0.879 433 T HN 0.331 nan 8.240 nan 0.000 0.467 434 E N 1.531 121.536 120.200 -0.326 0.000 2.051 434 E HA -0.103 4.295 4.350 0.081 0.000 0.192 434 E C 2.492 178.987 176.600 -0.176 0.000 0.991 434 E CA 1.071 57.320 56.400 -0.251 0.000 0.799 434 E CB -0.472 29.090 29.700 -0.231 0.000 0.748 434 E HN 0.626 nan 8.360 nan 0.000 0.449 435 A N 1.141 123.881 122.820 -0.133 0.000 1.883 435 A HA -0.183 4.185 4.320 0.081 0.000 0.217 435 A C 2.238 179.851 177.584 0.048 0.000 1.186 435 A CA 1.384 53.385 52.037 -0.061 0.000 0.624 435 A CB -0.822 18.159 19.000 -0.031 0.000 0.822 435 A HN 0.324 nan 8.150 nan 0.000 0.444 436 L N -1.147 120.100 121.223 0.041 0.000 2.079 436 L HA -0.230 4.159 4.340 0.081 0.000 0.210 436 L C 2.872 179.732 176.870 -0.016 0.000 1.081 436 L CA 1.653 56.478 54.840 -0.024 0.000 0.752 436 L CB -0.427 41.526 42.059 -0.176 0.000 0.896 436 L HN 0.515 nan 8.230 nan 0.000 0.433 437 M N 0.099 119.664 119.600 -0.059 0.000 2.098 437 M HA -0.203 4.325 4.480 0.081 0.000 0.262 437 M C 2.318 178.619 176.300 0.001 0.000 1.072 437 M CA 1.898 57.180 55.300 -0.029 0.000 1.133 437 M CB -0.348 32.197 32.600 -0.092 0.000 1.344 437 M HN 0.166 nan 8.290 nan 0.000 0.414 438 K N -0.545 119.835 120.400 -0.033 0.000 2.098 438 K HA 0.074 4.443 4.320 0.081 0.000 0.203 438 K C 1.064 177.674 176.600 0.017 0.000 1.051 438 K CA 1.097 57.370 56.287 -0.023 0.000 0.957 438 K CB -0.132 32.324 32.500 -0.074 0.000 0.738 438 K HN 0.528 nan 8.250 nan 0.000 0.447 439 G N 1.397 110.215 108.800 0.030 0.000 2.601 439 G HA2 -0.333 3.676 3.960 0.081 0.000 0.261 439 G HA3 -0.333 3.676 3.960 0.081 0.000 0.261 439 G C -0.817 174.107 174.900 0.039 0.000 1.289 439 G CA 0.316 45.475 45.100 0.097 0.000 0.920 439 G HN 0.397 nan 8.290 nan 0.000 0.571 440 K N -0.524 119.959 120.400 0.138 0.000 2.656 440 K HA 0.486 4.854 4.320 0.081 0.000 0.253 440 K C 0.004 176.680 176.600 0.128 0.000 1.002 440 K CA -0.783 55.566 56.287 0.103 0.000 0.880 440 K CB 0.734 33.297 32.500 0.105 0.000 1.232 440 K HN 0.566 nan 8.250 nan 0.000 0.456 441 L N 5.393 126.662 121.223 0.076 0.000 2.452 441 L HA 0.163 4.551 4.340 0.081 0.000 0.267 441 L C -1.479 175.427 176.870 0.060 0.000 1.188 441 L CA -1.695 53.182 54.840 0.063 0.000 0.821 441 L CB 0.438 42.523 42.059 0.043 0.000 1.102 441 L HN 0.531 nan 8.230 nan 0.000 0.470 442 P HA -0.211 nan 4.420 nan 0.000 0.216 442 P C 1.049 178.369 177.300 0.034 0.000 1.154 442 P CA 1.193 64.316 63.100 0.038 0.000 0.865 442 P CB 0.209 31.924 31.700 0.024 0.000 0.789 443 E N -0.348 119.869 120.200 0.029 0.000 2.150 443 E HA -0.167 4.232 4.350 0.081 0.000 0.193 443 E C 1.905 178.520 176.600 0.024 0.000 0.985 443 E CA 1.086 57.500 56.400 0.024 0.000 0.814 443 E CB -0.464 29.248 29.700 0.019 0.000 0.752 443 E HN 0.473 nan 8.360 nan 0.000 0.466 444 E N 0.573 120.790 120.200 0.028 0.000 2.072 444 E HA -0.090 4.308 4.350 0.081 0.000 0.191 444 E C 2.030 178.649 176.600 0.032 0.000 0.985 444 E CA 0.978 57.392 56.400 0.025 0.000 0.801 444 E CB -0.085 29.628 29.700 0.021 0.000 0.750 444 E HN 0.178 nan 8.360 nan 0.000 0.452 445 A N 1.697 124.546 122.820 0.049 0.000 1.930 445 A HA -0.173 4.195 4.320 0.081 0.000 0.217 445 A C 2.125 179.735 177.584 0.044 0.000 1.175 445 A CA 1.311 53.383 52.037 0.059 0.000 0.627 445 A CB -0.429 18.622 19.000 0.086 0.000 0.815 445 A HN 0.073 nan 8.150 nan 0.000 0.443 446 R N 0.125 120.646 120.500 0.036 0.000 2.091 446 R HA -0.174 4.215 4.340 0.081 0.000 0.238 446 R C 2.005 178.318 176.300 0.022 0.000 1.136 446 R CA 1.978 58.094 56.100 0.028 0.000 0.959 446 R CB -0.249 30.064 30.300 0.023 0.000 0.856 446 R HN 0.519 nan 8.270 nan 0.000 0.437 447 K N 0.081 120.493 120.400 0.019 0.000 2.097 447 K HA -0.144 4.225 4.320 0.081 0.000 0.205 447 K C 2.036 178.644 176.600 0.013 0.000 1.050 447 K CA 1.689 57.985 56.287 0.014 0.000 0.938 447 K CB -0.023 32.483 32.500 0.010 0.000 0.718 447 K HN 0.374 nan 8.250 nan 0.000 0.442 448 E N 0.834 121.044 120.200 0.017 0.000 2.072 448 E HA -0.142 4.256 4.350 0.081 0.000 0.191 448 E C 2.025 178.636 176.600 0.018 0.000 0.985 448 E CA 0.886 57.296 56.400 0.016 0.000 0.801 448 E CB -0.042 29.670 29.700 0.020 0.000 0.750 448 E HN 0.206 nan 8.360 nan 0.000 0.452 449 L N 0.623 121.860 121.223 0.024 0.000 2.093 449 L HA -0.194 4.194 4.340 0.081 0.000 0.208 449 L C 2.589 179.469 176.870 0.016 0.000 1.085 449 L CA 0.957 55.811 54.840 0.023 0.000 0.755 449 L CB -0.224 41.853 42.059 0.029 0.000 0.904 449 L HN 0.101 nan 8.230 nan 0.000 0.435 450 Q N -0.143 119.666 119.800 0.015 0.000 2.061 450 Q HA -0.224 4.164 4.340 0.081 0.000 0.204 450 Q C 2.331 178.336 176.000 0.008 0.000 0.984 450 Q CA 2.223 58.033 55.803 0.011 0.000 0.846 450 Q CB -0.236 28.508 28.738 0.010 0.000 0.902 450 Q HN 0.544 nan 8.270 nan 0.000 0.421 451 A N -0.216 122.609 122.820 0.007 0.000 2.066 451 A HA 0.047 4.416 4.320 0.081 0.000 0.218 451 A C 2.018 179.604 177.584 0.004 0.000 1.157 451 A CA 1.248 53.288 52.037 0.004 0.000 0.670 451 A CB -0.489 18.512 19.000 0.002 0.000 0.804 451 A HN 0.414 nan 8.150 nan 0.000 0.453 452 A N -1.494 121.329 122.820 0.006 0.000 2.206 452 A HA 0.402 4.770 4.320 0.081 0.000 0.211 452 A C 1.691 179.277 177.584 0.005 0.000 1.158 452 A CA 1.144 53.184 52.037 0.005 0.000 0.761 452 A CB -0.883 18.122 19.000 0.008 0.000 0.801 452 A HN 1.842 nan 8.150 nan 0.000 0.473 453 G N -0.261 108.542 108.800 0.005 0.000 2.171 453 G HA2 -0.206 3.802 3.960 0.081 0.000 0.238 453 G HA3 -0.206 3.802 3.960 0.081 0.000 0.238 453 G C -0.107 174.796 174.900 0.005 0.000 1.039 453 G CA 0.126 45.229 45.100 0.004 0.000 0.759 453 G HN 0.412 nan 8.290 nan 0.000 0.501 454 K N 1.194 121.599 120.400 0.008 0.000 2.298 454 K HA 0.421 4.790 4.320 0.081 0.000 0.280 454 K C 1.167 177.772 176.600 0.009 0.000 1.032 454 K CA 0.302 56.595 56.287 0.009 0.000 0.958 454 K CB 1.351 33.859 32.500 0.013 0.000 0.978 454 K HN 0.678 nan 8.250 nan 0.000 0.472 455 S N 2.298 118.003 115.700 0.008 0.000 2.579 455 S HA 0.095 4.613 4.470 0.081 0.000 0.275 455 S C -1.681 172.925 174.600 0.010 0.000 1.345 455 S CA -0.999 57.205 58.200 0.007 0.000 1.031 455 S CB 0.722 63.925 63.200 0.006 0.000 0.892 455 S HN 0.284 nan 8.310 nan 0.000 0.529 456 P HA -0.188 nan 4.420 nan 0.000 0.217 456 P C 1.369 178.676 177.300 0.012 0.000 1.158 456 P CA 1.614 64.720 63.100 0.011 0.000 0.887 456 P CB 0.018 31.724 31.700 0.009 0.000 0.792 457 E N -0.882 119.325 120.200 0.011 0.000 2.072 457 E HA -0.170 4.229 4.350 0.081 0.000 0.191 457 E C 1.600 178.209 176.600 0.015 0.000 0.985 457 E CA 1.178 57.585 56.400 0.012 0.000 0.801 457 E CB -0.509 29.196 29.700 0.009 0.000 0.750 457 E HN 0.282 nan 8.360 nan 0.000 0.452 458 D N 0.839 121.247 120.400 0.013 0.000 2.149 458 D HA -0.097 4.591 4.640 0.081 0.000 0.201 458 D C 1.978 178.290 176.300 0.021 0.000 0.972 458 D CA 0.370 54.379 54.000 0.014 0.000 0.835 458 D CB -0.125 40.680 40.800 0.009 0.000 0.966 458 D HN 0.071 nan 8.370 nan 0.000 0.476 459 L N 0.546 121.782 121.223 0.021 0.000 2.027 459 L HA -0.165 4.223 4.340 0.081 0.000 0.206 459 L C 2.086 178.976 176.870 0.034 0.000 1.074 459 L CA 1.537 56.393 54.840 0.026 0.000 0.745 459 L CB 0.011 42.083 42.059 0.021 0.000 0.898 459 L HN -0.162 nan 8.230 nan 0.000 0.433 460 E N 0.140 120.357 120.200 0.029 0.000 2.150 460 E HA -0.217 4.182 4.350 0.081 0.000 0.193 460 E C 2.133 178.760 176.600 0.045 0.000 0.985 460 E CA 1.215 57.633 56.400 0.031 0.000 0.814 460 E CB 0.049 29.763 29.700 0.022 0.000 0.752 460 E HN 0.362 nan 8.360 nan 0.000 0.466 461 K N -0.630 119.799 120.400 0.049 0.000 2.057 461 K HA -0.109 4.259 4.320 0.081 0.000 0.207 461 K C 1.774 178.450 176.600 0.127 0.000 1.049 461 K CA 0.997 57.325 56.287 0.069 0.000 0.931 461 K CB -0.067 32.457 32.500 0.040 0.000 0.714 461 K HN 0.091 nan 8.250 nan 0.000 0.440 462 L N 0.562 121.846 121.223 0.102 0.000 2.307 462 L HA 0.038 4.426 4.340 0.081 0.000 0.211 462 L C 1.754 178.722 176.870 0.163 0.000 1.099 462 L CA 0.766 55.687 54.840 0.135 0.000 0.816 462 L CB -0.287 41.807 42.059 0.059 0.000 0.952 462 L HN 0.065 nan 8.230 nan 0.000 0.455 463 L N 1.360 122.641 121.223 0.096 0.000 1.991 463 L HA -0.177 4.211 4.340 0.081 0.000 0.221 463 L C -0.598 176.294 176.870 0.037 0.000 1.079 463 L CA 2.522 57.399 54.840 0.062 0.000 0.778 463 L CB -1.808 40.274 42.059 0.038 0.000 0.893 463 L HN 0.222 nan 8.230 nan 0.000 0.437 464 P HA -0.184 nan 4.420 nan 0.000 0.218 464 P C 1.239 178.429 177.300 -0.184 0.000 1.149 464 P CA 1.716 64.742 63.100 -0.123 0.000 0.817 464 P CB -0.522 31.053 31.700 -0.208 0.000 0.785 465 H N 0.043 119.093 119.070 -0.034 0.000 2.491 465 H HA 0.039 4.643 4.556 0.081 0.000 0.290 465 H C 1.510 176.784 175.328 -0.090 0.000 1.050 465 H CA 0.922 56.934 56.048 -0.061 0.000 1.309 465 H CB 0.058 29.798 29.762 -0.036 0.000 1.392 465 H HN 0.211 nan 8.280 nan 0.000 0.554 466 K N 0.944 121.381 120.400 0.062 0.000 2.367 466 K HA 0.138 4.507 4.320 0.081 0.000 0.194 466 K C 0.437 177.100 176.600 0.104 0.000 1.027 466 K CA 0.011 56.349 56.287 0.086 0.000 1.075 466 K CB 0.829 33.403 32.500 0.123 0.000 0.845 466 K HN -0.022 nan 8.250 nan 0.000 0.529 467 V N 2.421 122.340 119.914 0.008 0.000 2.530 467 V HA 0.133 4.302 4.120 0.081 0.000 0.282 467 V C -0.169 175.909 176.094 -0.026 0.000 1.048 467 V CA -0.168 62.168 62.300 0.061 0.000 0.997 467 V CB 0.152 31.983 31.823 0.014 0.000 0.987 467 V HN -0.041 nan 8.190 nan 0.000 0.477 468 F N 2.765 122.732 119.950 0.029 0.000 2.402 468 F HA 0.411 4.987 4.527 0.081 0.000 0.355 468 F C 1.274 177.102 175.800 0.046 0.000 1.123 468 F CA -0.643 57.386 58.000 0.048 0.000 1.021 468 F CB 1.503 40.534 39.000 0.052 0.000 1.160 468 F HN 0.560 nan 8.300 nan 0.000 0.451 469 E N 2.242 122.540 120.200 0.165 0.000 2.274 469 E HA 0.084 4.483 4.350 0.081 0.000 0.194 469 E C 1.618 178.295 176.600 0.128 0.000 0.996 469 E CA 0.590 57.059 56.400 0.115 0.000 0.840 469 E CB 0.003 29.744 29.700 0.068 0.000 0.772 469 E HN 0.954 nan 8.360 nan 0.000 0.491 470 G N 1.758 110.661 108.800 0.170 0.000 2.564 470 G HA2 -0.438 3.571 3.960 0.081 0.000 0.273 470 G HA3 -0.438 3.571 3.960 0.081 0.000 0.273 470 G C 0.223 175.175 174.900 0.086 0.000 1.242 470 G CA 0.128 45.307 45.100 0.132 0.000 0.951 470 G HN 0.338 nan 8.290 nan 0.000 0.564 471 N N -1.153 117.591 118.700 0.072 0.000 2.714 471 N HA -0.181 4.608 4.740 0.081 0.000 0.250 471 N C 0.239 175.771 175.510 0.037 0.000 1.117 471 N CA 1.853 54.945 53.050 0.069 0.000 0.719 471 N CB -0.599 37.937 38.487 0.081 0.000 1.081 471 N HN 0.833 nan 8.380 nan 0.000 0.557 472 R N 0.675 121.182 120.500 0.012 0.000 2.207 472 R HA 0.379 4.767 4.340 0.081 0.000 0.334 472 R C -2.175 174.093 176.300 -0.054 0.000 1.013 472 R CA -1.454 54.621 56.100 -0.042 0.000 0.858 472 R CB 1.104 31.369 30.300 -0.059 0.000 1.094 472 R HN 0.146 nan 8.270 nan 0.000 0.457 473 P HA 0.109 nan 4.420 nan 0.000 0.279 473 P C -0.822 176.456 177.300 -0.036 0.000 1.239 473 P CA -0.326 62.758 63.100 -0.027 0.000 0.789 473 P CB 1.623 33.295 31.700 -0.047 0.000 0.933 474 T N -0.811 113.768 114.554 0.042 0.000 2.883 474 T HA 0.468 4.867 4.350 0.081 0.000 0.301 474 T C -0.560 174.243 174.700 0.172 0.000 1.158 474 T CA -0.971 61.177 62.100 0.080 0.000 1.007 474 T CB 0.997 69.840 68.868 -0.041 0.000 1.186 474 T HN 0.277 nan 8.240 nan 0.000 0.499 475 N N 0.287 119.132 118.700 0.241 0.000 2.430 475 N HA 0.585 5.374 4.740 0.081 0.000 0.292 475 N C -0.985 174.690 175.510 0.274 0.000 1.051 475 N CA -0.772 52.452 53.050 0.290 0.000 0.917 475 N CB 1.509 40.203 38.487 0.344 0.000 1.164 475 N HN 0.514 nan 8.380 nan 0.000 0.484 476 S N 1.815 117.674 115.700 0.264 0.000 2.456 476 S HA 0.477 4.995 4.470 0.081 0.000 0.316 476 S C -0.500 174.343 174.600 0.404 0.000 1.089 476 S CA -0.520 57.873 58.200 0.322 0.000 1.101 476 S CB 0.383 63.712 63.200 0.216 0.000 0.995 476 S HN 0.358 nan 8.310 nan 0.000 0.468 477 I N 3.778 124.635 120.570 0.479 0.000 2.382 477 I HA 0.426 4.644 4.170 0.081 0.000 0.285 477 I C -0.903 175.449 176.117 0.391 0.000 1.007 477 I CA -0.619 60.938 61.300 0.430 0.000 1.142 477 I CB 1.474 39.734 38.000 0.434 0.000 1.289 477 I HN 0.248 nan 8.210 nan 0.000 0.453 478 V N 6.948 127.020 119.914 0.263 0.000 2.604 478 V HA 0.596 4.764 4.120 0.081 0.000 0.305 478 V C -0.538 175.603 176.094 0.080 0.000 1.043 478 V CA -0.719 61.542 62.300 -0.064 0.000 0.888 478 V CB 1.544 33.326 31.823 -0.068 0.000 0.995 478 V HN 0.546 nan 8.190 nan 0.000 0.429 479 F N -0.094 119.877 119.950 0.036 0.000 2.613 479 F HA 0.622 5.198 4.527 0.082 0.000 0.314 479 F C 1.136 176.962 175.800 0.043 0.000 1.075 479 F CA -0.858 57.174 58.000 0.054 0.000 0.945 479 F CB 1.143 40.174 39.000 0.051 0.000 1.310 479 F HN 0.278 nan 8.300 nan 0.000 0.467 480 T N -0.631 114.055 114.554 0.219 0.000 2.684 480 T HA -0.120 4.278 4.350 0.081 0.000 0.267 480 T C 0.255 175.017 174.700 0.104 0.000 1.036 480 T CA 1.793 63.963 62.100 0.117 0.000 1.148 480 T CB -0.194 68.753 68.868 0.131 0.000 0.863 480 T HN 0.602 nan 8.240 nan 0.000 0.436 481 K N -0.352 120.177 120.400 0.215 0.000 2.578 481 K HA 0.373 4.741 4.320 0.081 0.000 0.269 481 K C -2.098 174.700 176.600 0.331 0.000 0.941 481 K CA -0.767 55.639 56.287 0.199 0.000 0.847 481 K CB 1.359 33.934 32.500 0.125 0.000 1.397 481 K HN -0.087 nan 8.250 nan 0.000 0.422 482 L N 4.040 125.453 121.223 0.318 0.000 2.395 482 L HA 0.221 4.610 4.340 0.081 0.000 0.268 482 L C -0.246 176.724 176.870 0.167 0.000 1.223 482 L CA 0.373 55.375 54.840 0.270 0.000 1.093 482 L CB -0.266 41.973 42.059 0.300 0.000 1.349 482 L HN 0.677 nan 8.230 nan 0.000 0.427 483 T N 0.813 115.425 114.554 0.097 0.000 2.881 483 T HA 0.437 4.835 4.350 0.081 0.000 0.278 483 T C -1.714 172.876 174.700 -0.185 0.000 0.982 483 T CA -1.713 60.352 62.100 -0.058 0.000 0.989 483 T CB 0.936 69.805 68.868 0.001 0.000 1.058 483 T HN 0.195 nan 8.240 nan 0.000 0.529 484 P HA -0.059 nan 4.420 nan 0.000 0.216 484 P C 1.229 178.474 177.300 -0.091 0.000 1.153 484 P CA 0.832 63.769 63.100 -0.272 0.000 0.858 484 P CB -0.136 31.363 31.700 -0.336 0.000 0.789 485 F N 0.056 119.902 119.950 -0.174 0.000 2.075 485 F HA -0.192 4.385 4.527 0.083 0.000 0.297 485 F C 2.015 177.762 175.800 -0.088 0.000 1.113 485 F CA 1.476 59.403 58.000 -0.122 0.000 1.218 485 F CB -0.517 38.386 39.000 -0.162 0.000 0.984 485 F HN -0.253 nan 8.300 nan 0.000 0.472 486 I N 0.127 120.784 120.570 0.145 0.000 2.315 486 I HA -0.231 3.987 4.170 0.081 0.000 0.248 486 I C 2.415 178.443 176.117 -0.149 0.000 1.117 486 I CA 1.062 62.364 61.300 0.003 0.000 1.404 486 I CB -1.433 36.595 38.000 0.047 0.000 1.071 486 I HN 0.296 nan 8.210 nan 0.000 0.419 487 L N 1.625 122.777 121.223 -0.118 0.000 2.012 487 L HA -0.083 4.305 4.340 0.081 0.000 0.210 487 L C 2.441 179.311 176.870 -0.000 0.000 1.073 487 L CA 2.310 57.093 54.840 -0.095 0.000 0.748 487 L CB -1.283 40.732 42.059 -0.073 0.000 0.891 487 L HN 0.202 nan 8.230 nan 0.000 0.431 488 G N -0.995 107.799 108.800 -0.011 0.000 2.440 488 G HA2 -0.308 3.700 3.960 0.081 0.000 0.218 488 G HA3 -0.308 3.700 3.960 0.081 0.000 0.218 488 G C 1.605 176.556 174.900 0.086 0.000 1.154 488 G CA 0.980 46.165 45.100 0.142 0.000 0.767 488 G HN 0.676 nan 8.290 nan 0.000 0.552 489 A N 0.395 123.146 122.820 -0.115 0.000 1.933 489 A HA 0.110 4.478 4.320 0.081 0.000 0.218 489 A C 2.455 180.071 177.584 0.053 0.000 1.175 489 A CA 1.314 53.318 52.037 -0.055 0.000 0.628 489 A CB -0.360 18.554 19.000 -0.143 0.000 0.814 489 A HN 0.368 nan 8.150 nan 0.000 0.444 490 L N -0.710 120.535 121.223 0.038 0.000 2.056 490 L HA -0.143 4.246 4.340 0.081 0.000 0.207 490 L C 2.455 179.560 176.870 0.391 0.000 1.078 490 L CA 1.140 56.055 54.840 0.125 0.000 0.749 490 L CB -0.497 41.558 42.059 -0.006 0.000 0.901 490 L HN 0.367 nan 8.230 nan 0.000 0.433 491 I N -0.039 120.810 120.570 0.466 0.000 2.179 491 I HA -0.275 3.944 4.170 0.081 0.000 0.242 491 I C 2.807 179.267 176.117 0.571 0.000 1.088 491 I CA 1.231 62.938 61.300 0.679 0.000 1.357 491 I CB -0.510 37.814 38.000 0.541 0.000 1.051 491 I HN 0.182 nan 8.210 nan 0.000 0.409 492 A N 0.482 123.498 122.820 0.326 0.000 1.933 492 A HA -0.256 4.113 4.320 0.081 0.000 0.218 492 A C 2.419 179.985 177.584 -0.031 0.000 1.175 492 A CA 1.751 53.806 52.037 0.030 0.000 0.628 492 A CB -0.669 18.273 19.000 -0.097 0.000 0.814 492 A HN 0.454 nan 8.150 nan 0.000 0.444 493 M N -1.695 117.951 119.600 0.077 0.000 2.082 493 M HA -0.240 4.289 4.480 0.081 0.000 0.258 493 M C 2.021 178.256 176.300 -0.108 0.000 1.069 493 M CA 2.085 57.378 55.300 -0.011 0.000 1.102 493 M CB -0.306 32.243 32.600 -0.085 0.000 1.336 493 M HN 0.538 nan 8.290 nan 0.000 0.404 494 Y N 0.382 120.685 120.300 0.006 0.000 2.263 494 Y HA -0.179 4.419 4.550 0.081 0.000 0.292 494 Y C 2.286 178.197 175.900 0.018 0.000 1.130 494 Y CA 1.577 59.584 58.100 -0.154 0.000 1.179 494 Y CB -0.228 37.761 38.460 -0.785 0.000 0.998 494 Y HN 0.353 nan 8.280 nan 0.000 0.532 495 E N -0.622 119.773 120.200 0.324 0.000 2.070 495 E HA -0.252 4.147 4.350 0.081 0.000 0.197 495 E C 1.805 178.516 176.600 0.185 0.000 1.004 495 E CA 1.517 58.117 56.400 0.333 0.000 0.805 495 E CB -0.217 29.615 29.700 0.218 0.000 0.744 495 E HN 0.586 nan 8.360 nan 0.000 0.451 496 H N 0.373 119.479 119.070 0.061 0.000 2.462 496 H HA -0.013 4.592 4.556 0.081 0.000 0.292 496 H C 1.992 177.223 175.328 -0.162 0.000 1.049 496 H CA 0.890 56.794 56.048 -0.239 0.000 1.334 496 H CB -0.064 29.177 29.762 -0.869 0.000 1.404 496 H HN 0.100 nan 8.280 nan 0.000 0.544 497 K N 1.131 121.540 120.400 0.015 0.000 2.026 497 K HA -0.110 4.258 4.320 0.081 0.000 0.208 497 K C 2.127 178.762 176.600 0.059 0.000 1.048 497 K CA 1.170 57.458 56.287 0.002 0.000 0.929 497 K CB -0.146 32.344 32.500 -0.016 0.000 0.713 497 K HN 0.147 nan 8.250 nan 0.000 0.439 498 I N 0.716 121.375 120.570 0.147 0.000 2.163 498 I HA -0.281 3.937 4.170 0.081 0.000 0.243 498 I C 2.338 178.561 176.117 0.176 0.000 1.085 498 I CA 1.174 62.578 61.300 0.173 0.000 1.347 498 I CB -0.367 37.788 38.000 0.258 0.000 1.044 498 I HN 0.166 nan 8.210 nan 0.000 0.408 499 F N 1.429 121.466 119.950 0.145 0.000 2.065 499 F HA -0.258 4.316 4.527 0.078 0.000 0.298 499 F C 2.387 178.264 175.800 0.129 0.000 1.112 499 F CA 1.901 60.024 58.000 0.205 0.000 1.212 499 F CB -0.627 38.605 39.000 0.386 0.000 0.975 499 F HN -0.210 nan 8.300 nan 0.000 0.476 500 V N 0.614 120.530 119.914 0.003 0.000 2.332 500 V HA -0.343 3.825 4.120 0.081 0.000 0.248 500 V C 2.368 178.279 176.094 -0.305 0.000 1.055 500 V CA 2.328 64.543 62.300 -0.142 0.000 1.038 500 V CB -0.935 30.902 31.823 0.024 0.000 0.651 500 V HN 0.444 nan 8.190 nan 0.000 0.450 501 Q N 0.036 119.636 119.800 -0.334 0.000 2.084 501 Q HA -0.143 4.245 4.340 0.081 0.000 0.202 501 Q C 2.441 178.027 176.000 -0.690 0.000 0.978 501 Q CA 1.707 57.083 55.803 -0.711 0.000 0.844 501 Q CB -0.611 27.677 28.738 -0.750 0.000 0.898 501 Q HN 0.721 nan 8.270 nan 0.000 0.426 502 G N 1.403 110.056 108.800 -0.244 0.000 2.446 502 G HA2 -0.244 3.765 3.960 0.081 0.000 0.217 502 G HA3 -0.244 3.765 3.960 0.081 0.000 0.217 502 G C 1.383 176.239 174.900 -0.073 0.000 1.168 502 G CA 0.689 45.783 45.100 -0.010 0.000 0.771 502 G HN 0.162 nan 8.290 nan 0.000 0.551 503 I N 0.939 121.348 120.570 -0.269 0.000 2.226 503 I HA -0.119 4.099 4.170 0.081 0.000 0.245 503 I C 2.896 178.919 176.117 -0.156 0.000 1.100 503 I CA 1.054 62.220 61.300 -0.223 0.000 1.374 503 I CB -1.016 36.754 38.000 -0.384 0.000 1.057 503 I HN 0.245 nan 8.210 nan 0.000 0.413 504 M N -1.345 118.095 119.600 -0.266 0.000 2.159 504 M HA -0.217 4.311 4.480 0.081 0.000 0.263 504 M C 1.880 178.061 176.300 -0.199 0.000 1.063 504 M CA 1.565 56.694 55.300 -0.285 0.000 1.110 504 M CB -0.363 31.986 32.600 -0.419 0.000 1.374 504 M HN 0.279 nan 8.290 nan 0.000 0.411 505 W N 0.156 121.421 121.300 -0.059 0.000 3.047 505 W HA 0.022 4.730 4.660 0.080 0.000 0.250 505 W C 0.447 177.009 176.519 0.072 0.000 1.314 505 W CA 0.381 57.736 57.345 0.017 0.000 1.540 505 W CB -0.885 28.647 29.460 0.120 0.000 1.127 505 W HN 0.365 nan 8.180 nan 0.000 0.679 506 D N 0.101 120.624 120.400 0.205 0.000 2.945 506 D HA -0.204 4.485 4.640 0.081 0.000 0.225 506 D C 0.019 176.456 176.300 0.229 0.000 1.158 506 D CA 0.929 55.028 54.000 0.164 0.000 0.805 506 D CB -1.371 39.501 40.800 0.120 0.000 1.098 506 D HN 0.279 nan 8.370 nan 0.000 0.426 507 I N -4.037 116.694 120.570 0.267 0.000 2.947 507 I HA 0.541 4.760 4.170 0.081 0.000 0.314 507 I C 0.433 176.704 176.117 0.256 0.000 1.028 507 I CA -1.085 60.374 61.300 0.265 0.000 1.077 507 I CB 1.318 39.451 38.000 0.222 0.000 1.274 507 I HN -0.150 nan 8.210 nan 0.000 0.485 508 N N 1.806 120.602 118.700 0.161 0.000 2.462 508 N HA 0.228 5.016 4.740 0.081 0.000 0.242 508 N C 0.163 175.635 175.510 -0.065 0.000 1.010 508 N CA -0.072 52.966 53.050 -0.019 0.000 0.939 508 N CB 0.979 39.242 38.487 -0.373 0.000 1.127 508 N HN 0.649 nan 8.380 nan 0.000 0.509 509 S N 2.468 118.027 115.700 -0.235 0.000 2.555 509 S HA 0.050 4.568 4.470 0.081 0.000 0.230 509 S C 0.619 174.886 174.600 -0.556 0.000 0.978 509 S CA 0.583 58.478 58.200 -0.508 0.000 0.934 509 S CB -0.207 62.497 63.200 -0.827 0.000 0.766 509 S HN 0.628 nan 8.310 nan 0.000 0.533 510 F N 0.962 120.989 119.950 0.127 0.000 2.706 510 F HA 0.253 4.825 4.527 0.075 0.000 0.313 510 F C 0.642 176.452 175.800 0.016 0.000 1.096 510 F CA -0.852 57.227 58.000 0.132 0.000 1.219 510 F CB 0.325 39.408 39.000 0.138 0.000 1.051 510 F HN 0.096 nan 8.300 nan 0.000 0.568 511 D N -0.180 120.231 120.400 0.018 0.000 2.487 511 D HA 0.323 5.012 4.640 0.081 0.000 0.262 511 D C -0.148 176.019 176.300 -0.222 0.000 1.130 511 D CA -0.573 53.306 54.000 -0.200 0.000 1.038 511 D CB 0.566 41.167 40.800 -0.332 0.000 1.142 511 D HN 0.040 nan 8.370 nan 0.000 0.575 512 Q N -0.733 118.813 119.800 -0.424 0.000 3.693 512 Q HA 0.103 4.492 4.340 0.081 0.000 0.226 512 Q C -0.838 175.034 176.000 -0.213 0.000 0.757 512 Q CA -0.523 55.147 55.803 -0.221 0.000 0.891 512 Q CB -1.327 27.329 28.738 -0.137 0.000 1.561 512 Q HN 0.773 nan 8.270 nan 0.000 0.390 513 W N 0.914 122.244 121.300 0.050 0.000 2.525 513 W HA 0.107 4.780 4.660 0.021 0.000 0.259 513 W C 1.927 178.474 176.519 0.047 0.000 1.253 513 W CA 0.880 58.256 57.345 0.051 0.000 1.262 513 W CB 0.278 29.774 29.460 0.060 0.000 1.122 513 W HN 0.628 nan 8.180 nan 0.000 0.607 514 G N 0.436 109.366 108.800 0.216 0.000 2.776 514 G HA2 -0.127 3.882 3.960 0.081 0.000 0.209 514 G HA3 -0.127 3.882 3.960 0.081 0.000 0.209 514 G C 1.279 176.229 174.900 0.083 0.000 1.145 514 G CA 1.125 46.307 45.100 0.137 0.000 0.791 514 G HN 0.298 nan 8.290 nan 0.000 0.530 515 V N -2.468 117.492 119.914 0.076 0.000 3.354 515 V HA 0.230 4.398 4.120 0.081 0.000 0.258 515 V C 2.012 178.146 176.094 0.066 0.000 1.159 515 V CA 1.409 63.736 62.300 0.046 0.000 1.125 515 V CB 0.178 32.009 31.823 0.014 0.000 0.774 515 V HN 0.361 nan 8.190 nan 0.000 0.464 516 E N 0.650 120.919 120.200 0.114 0.000 2.051 516 E HA -0.227 4.171 4.350 0.081 0.000 0.192 516 E C 2.034 178.684 176.600 0.082 0.000 0.991 516 E CA 1.808 58.280 56.400 0.120 0.000 0.799 516 E CB -0.191 29.622 29.700 0.189 0.000 0.748 516 E HN 0.559 nan 8.360 nan 0.000 0.449 517 L N 0.404 121.672 121.223 0.075 0.000 2.046 517 L HA -0.025 4.363 4.340 0.081 0.000 0.208 517 L C 2.214 179.107 176.870 0.038 0.000 1.077 517 L CA 2.399 57.271 54.840 0.053 0.000 0.747 517 L CB -0.962 41.124 42.059 0.045 0.000 0.896 517 L HN 0.236 nan 8.230 nan 0.000 0.432 518 G N -0.855 107.963 108.800 0.030 0.000 2.442 518 G HA2 -0.293 3.716 3.960 0.081 0.000 0.219 518 G HA3 -0.293 3.716 3.960 0.081 0.000 0.219 518 G C 1.709 176.621 174.900 0.020 0.000 1.141 518 G CA 0.972 46.083 45.100 0.017 0.000 0.763 518 G HN 0.417 nan 8.290 nan 0.000 0.554 519 K N -0.094 120.322 120.400 0.027 0.000 2.057 519 K HA -0.054 4.315 4.320 0.081 0.000 0.206 519 K C 2.765 179.384 176.600 0.032 0.000 1.050 519 K CA 1.274 57.577 56.287 0.027 0.000 0.935 519 K CB -0.156 32.364 32.500 0.033 0.000 0.715 519 K HN 0.345 nan 8.250 nan 0.000 0.439 520 Q N 0.488 120.312 119.800 0.039 0.000 2.084 520 Q HA -0.102 4.286 4.340 0.081 0.000 0.202 520 Q C 2.129 178.154 176.000 0.042 0.000 0.978 520 Q CA 1.184 57.012 55.803 0.041 0.000 0.844 520 Q CB -0.039 28.726 28.738 0.045 0.000 0.898 520 Q HN 0.297 nan 8.270 nan 0.000 0.426 521 L N -0.118 121.130 121.223 0.040 0.000 2.141 521 L HA -0.119 4.269 4.340 0.081 0.000 0.209 521 L C 2.428 179.319 176.870 0.035 0.000 1.094 521 L CA 0.717 55.585 54.840 0.046 0.000 0.763 521 L CB -0.537 41.543 42.059 0.036 0.000 0.908 521 L HN 0.218 nan 8.230 nan 0.000 0.437 522 A N -0.100 122.733 122.820 0.021 0.000 1.898 522 A HA -0.155 4.214 4.320 0.081 0.000 0.216 522 A C 2.265 179.863 177.584 0.023 0.000 1.181 522 A CA 1.174 53.218 52.037 0.013 0.000 0.620 522 A CB -0.215 18.789 19.000 0.007 0.000 0.819 522 A HN 0.161 nan 8.150 nan 0.000 0.442 523 K N 0.405 120.822 120.400 0.028 0.000 2.103 523 K HA -0.126 4.242 4.320 0.081 0.000 0.207 523 K C 1.764 178.388 176.600 0.040 0.000 1.048 523 K CA 1.646 57.951 56.287 0.030 0.000 0.930 523 K CB -0.343 32.175 32.500 0.030 0.000 0.716 523 K HN 0.554 nan 8.250 nan 0.000 0.444 524 K N 0.255 120.688 120.400 0.055 0.000 2.155 524 K HA 0.052 4.421 4.320 0.081 0.000 0.203 524 K C 2.189 178.850 176.600 0.101 0.000 1.052 524 K CA 0.752 57.086 56.287 0.078 0.000 0.948 524 K CB -0.002 32.561 32.500 0.105 0.000 0.728 524 K HN 0.055 nan 8.250 nan 0.000 0.448 525 I N 0.707 121.327 120.570 0.082 0.000 2.584 525 I HA -0.164 4.055 4.170 0.081 0.000 0.255 525 I C 1.981 178.124 176.117 0.043 0.000 1.145 525 I CA 0.771 62.110 61.300 0.064 0.000 1.462 525 I CB -0.061 37.925 38.000 -0.022 0.000 1.102 525 I HN 0.170 nan 8.210 nan 0.000 0.433 526 E N 1.391 121.610 120.200 0.032 0.000 2.048 526 E HA -0.241 4.157 4.350 0.081 0.000 0.202 526 E C -0.636 175.979 176.600 0.026 0.000 1.021 526 E CA 1.976 58.390 56.400 0.023 0.000 0.825 526 E CB -1.012 28.700 29.700 0.020 0.000 0.756 526 E HN 0.410 nan 8.360 nan 0.000 0.454 527 P HA -0.128 nan 4.420 nan 0.000 0.223 527 P C 0.379 177.698 177.300 0.031 0.000 1.151 527 P CA 1.230 64.346 63.100 0.027 0.000 0.787 527 P CB 0.028 31.744 31.700 0.026 0.000 0.788 528 E N -0.199 120.028 120.200 0.046 0.000 2.347 528 E HA -0.023 4.376 4.350 0.081 0.000 0.196 528 E C 1.997 178.621 176.600 0.040 0.000 1.008 528 E CA 0.427 56.859 56.400 0.054 0.000 0.852 528 E CB -0.392 29.366 29.700 0.097 0.000 0.783 528 E HN 0.319 nan 8.360 nan 0.000 0.505 529 L N 0.896 122.137 121.223 0.030 0.000 2.240 529 L HA -0.034 4.355 4.340 0.081 0.000 0.211 529 L C 0.835 177.714 176.870 0.014 0.000 1.106 529 L CA 0.444 55.296 54.840 0.020 0.000 0.793 529 L CB -0.186 41.881 42.059 0.014 0.000 0.927 529 L HN 0.011 nan 8.230 nan 0.000 0.446 530 E N 0.290 120.499 120.200 0.014 0.000 2.414 530 E HA 0.313 4.711 4.350 0.081 0.000 0.263 530 E C 0.573 177.178 176.600 0.009 0.000 1.000 530 E CA 0.718 57.124 56.400 0.010 0.000 0.914 530 E CB 0.361 30.067 29.700 0.010 0.000 0.948 530 E HN 0.261 nan 8.360 nan 0.000 0.444 531 G N 1.710 110.513 108.800 0.005 0.000 2.795 531 G HA2 -0.235 3.773 3.960 0.081 0.000 0.664 531 G HA3 -0.235 3.773 3.960 0.081 0.000 0.664 531 G C 0.389 175.290 174.900 0.002 0.000 1.381 531 G CA -0.211 44.891 45.100 0.003 0.000 0.853 531 G HN 0.628 nan 8.290 nan 0.000 0.545 532 S N -1.245 114.455 115.700 0.001 0.000 2.556 532 S HA 0.445 4.963 4.470 0.081 0.000 0.216 532 S C 1.258 175.860 174.600 0.003 0.000 0.970 532 S CA 0.916 59.115 58.200 -0.002 0.000 0.912 532 S CB 0.108 63.305 63.200 -0.005 0.000 0.790 532 S HN 2.117 nan 8.310 nan 0.000 0.504 533 S N 1.877 117.581 115.700 0.007 0.000 2.576 533 S HA 0.669 5.188 4.470 0.081 0.000 0.276 533 S C 0.292 174.902 174.600 0.017 0.000 1.339 533 S CA -0.514 57.693 58.200 0.011 0.000 1.039 533 S CB 0.743 63.950 63.200 0.010 0.000 0.902 533 S HN 0.573 nan 8.310 nan 0.000 0.516 534 A N 2.687 125.518 122.820 0.018 0.000 2.425 534 A HA 0.519 4.887 4.320 0.081 0.000 0.249 534 A C -0.005 177.599 177.584 0.033 0.000 1.084 534 A CA -0.648 51.404 52.037 0.026 0.000 0.781 534 A CB -0.018 18.996 19.000 0.024 0.000 1.019 534 A HN 0.879 nan 8.150 nan 0.000 0.490 535 V N 2.549 122.492 119.914 0.049 0.000 2.427 535 V HA 0.441 4.610 4.120 0.081 0.000 0.286 535 V C 1.160 177.295 176.094 0.068 0.000 1.034 535 V CA 0.588 62.929 62.300 0.067 0.000 0.893 535 V CB 1.355 33.245 31.823 0.111 0.000 0.982 535 V HN 1.139 nan 8.190 nan 0.000 0.452 536 T N -1.685 112.893 114.554 0.041 0.000 3.111 536 T HA 0.013 4.411 4.350 0.081 0.000 0.284 536 T C 1.300 175.995 174.700 -0.008 0.000 0.983 536 T CA 0.431 62.547 62.100 0.026 0.000 0.900 536 T CB 0.185 69.059 68.868 0.011 0.000 1.132 536 T HN 0.627 nan 8.240 nan 0.000 0.531 537 S N 0.498 116.162 115.700 -0.060 0.000 2.562 537 S HA 0.135 4.653 4.470 0.081 0.000 0.221 537 S C 0.664 175.049 174.600 -0.359 0.000 0.975 537 S CA -0.284 57.784 58.200 -0.220 0.000 0.918 537 S CB -0.480 62.532 63.200 -0.313 0.000 0.772 537 S HN 0.668 nan 8.310 nan 0.000 0.531 538 H N 1.617 120.691 119.070 0.006 0.000 2.960 538 H HA 0.381 4.984 4.556 0.079 0.000 0.302 538 H C -0.586 174.744 175.328 0.003 0.000 1.515 538 H CA -0.550 55.501 56.048 0.005 0.000 1.431 538 H CB 0.151 29.916 29.762 0.006 0.000 1.890 538 H HN 0.376 nan 8.280 nan 0.000 0.762 539 D N -0.766 119.726 120.400 0.154 0.000 2.362 539 D HA -0.059 4.630 4.640 0.081 0.000 0.238 539 D C 1.235 177.576 176.300 0.069 0.000 1.212 539 D CA 0.238 54.284 54.000 0.077 0.000 0.902 539 D CB 0.688 41.519 40.800 0.052 0.000 1.180 539 D HN 0.453 nan 8.370 nan 0.000 0.445 540 S N 0.336 116.060 115.700 0.040 0.000 2.419 540 S HA -0.270 4.248 4.470 0.081 0.000 0.233 540 S C 1.925 176.539 174.600 0.022 0.000 1.016 540 S CA 1.027 59.246 58.200 0.031 0.000 0.974 540 S CB -0.685 62.526 63.200 0.019 0.000 0.786 540 S HN 0.533 nan 8.310 nan 0.000 0.492 541 S N 1.589 117.296 115.700 0.011 0.000 2.338 541 S HA -0.124 4.394 4.470 0.081 0.000 0.218 541 S C 2.002 176.596 174.600 -0.011 0.000 1.032 541 S CA 1.921 60.117 58.200 -0.007 0.000 0.999 541 S CB -1.378 61.811 63.200 -0.019 0.000 0.905 541 S HN 0.688 nan 8.310 nan 0.000 0.439 542 T N 3.127 117.671 114.554 -0.015 0.000 2.665 542 T HA -0.119 4.279 4.350 0.081 0.000 0.268 542 T C 1.755 176.445 174.700 -0.017 0.000 1.035 542 T CA 1.720 63.784 62.100 -0.060 0.000 1.151 542 T CB -0.774 68.009 68.868 -0.142 0.000 0.862 542 T HN 0.440 nan 8.240 nan 0.000 0.438 543 N N 1.087 119.818 118.700 0.052 0.000 2.104 543 N HA -0.070 4.719 4.740 0.081 0.000 0.190 543 N C 2.178 177.721 175.510 0.055 0.000 1.024 543 N CA 1.473 54.569 53.050 0.077 0.000 0.853 543 N CB -0.977 37.561 38.487 0.084 0.000 1.008 543 N HN 0.526 nan 8.380 nan 0.000 0.424 544 G N 1.032 109.856 108.800 0.041 0.000 2.408 544 G HA2 -0.126 3.883 3.960 0.081 0.000 0.217 544 G HA3 -0.126 3.883 3.960 0.081 0.000 0.217 544 G C 1.705 176.645 174.900 0.067 0.000 1.150 544 G CA 0.318 45.446 45.100 0.046 0.000 0.776 544 G HN 0.228 nan 8.290 nan 0.000 0.542 545 L N 0.059 121.304 121.223 0.038 0.000 2.093 545 L HA 0.033 4.422 4.340 0.081 0.000 0.208 545 L C 2.799 179.736 176.870 0.112 0.000 1.085 545 L CA 0.584 55.458 54.840 0.058 0.000 0.755 545 L CB -0.312 41.747 42.059 -0.000 0.000 0.904 545 L HN 0.176 nan 8.230 nan 0.000 0.435 546 I N -0.871 119.737 120.570 0.063 0.000 2.226 546 I HA -0.274 3.944 4.170 0.081 0.000 0.245 546 I C 2.618 178.780 176.117 0.075 0.000 1.100 546 I CA 1.101 62.436 61.300 0.058 0.000 1.374 546 I CB -0.268 37.754 38.000 0.038 0.000 1.057 546 I HN 0.158 nan 8.210 nan 0.000 0.413 547 S N 0.641 116.393 115.700 0.085 0.000 2.370 547 S HA -0.221 4.297 4.470 0.081 0.000 0.226 547 S C 1.884 176.543 174.600 0.099 0.000 1.033 547 S CA 1.529 59.777 58.200 0.080 0.000 1.011 547 S CB -0.483 62.765 63.200 0.080 0.000 0.852 547 S HN 0.387 nan 8.310 nan 0.000 0.457 548 F N 1.965 121.914 119.950 -0.002 0.000 2.102 548 F HA -0.090 4.485 4.527 0.080 0.000 0.298 548 F C 1.886 177.683 175.800 -0.004 0.000 1.105 548 F CA 1.140 59.137 58.000 -0.004 0.000 1.239 548 F CB -0.418 38.578 39.000 -0.007 0.000 0.991 548 F HN 0.108 nan 8.300 nan 0.000 0.474 549 I N 0.309 120.929 120.570 0.084 0.000 2.163 549 I HA -0.357 3.862 4.170 0.081 0.000 0.243 549 I C 2.343 178.412 176.117 -0.080 0.000 1.085 549 I CA 1.662 62.955 61.300 -0.011 0.000 1.347 549 I CB -0.487 37.542 38.000 0.049 0.000 1.044 549 I HN 0.088 nan 8.210 nan 0.000 0.408 550 K N -0.071 120.303 120.400 -0.044 0.000 2.097 550 K HA -0.194 4.174 4.320 0.081 0.000 0.205 550 K C 2.220 178.769 176.600 -0.086 0.000 1.050 550 K CA 0.990 57.249 56.287 -0.047 0.000 0.938 550 K CB -0.173 32.318 32.500 -0.015 0.000 0.718 550 K HN 0.299 nan 8.250 nan 0.000 0.442 551 Q N 0.387 120.111 119.800 -0.125 0.000 2.167 551 Q HA -0.113 4.276 4.340 0.081 0.000 0.202 551 Q C 1.826 177.694 176.000 -0.220 0.000 0.970 551 Q CA 1.314 57.024 55.803 -0.155 0.000 0.855 551 Q CB 0.330 28.976 28.738 -0.154 0.000 0.911 551 Q HN 0.304 nan 8.270 nan 0.000 0.438 552 Q N -0.366 119.232 119.800 -0.337 0.000 2.396 552 Q HA -0.008 4.380 4.340 0.081 0.000 0.209 552 Q C 1.764 177.648 176.000 -0.192 0.000 0.906 552 Q CA 0.360 55.952 55.803 -0.353 0.000 0.927 552 Q CB 0.147 28.499 28.738 -0.643 0.000 1.069 552 Q HN 0.471 nan 8.270 nan 0.000 0.523 553 R N 0.156 120.571 120.500 -0.141 0.000 2.280 553 R HA -0.018 4.371 4.340 0.081 0.000 0.207 553 R C 0.352 176.616 176.300 -0.060 0.000 1.043 553 R CA 1.218 57.269 56.100 -0.082 0.000 1.006 553 R CB 0.097 30.363 30.300 -0.057 0.000 0.885 553 R HN -0.039 nan 8.270 nan 0.000 0.467 554 D N 0.743 121.104 120.400 -0.065 0.000 2.369 554 D HA 0.033 4.722 4.640 0.081 0.000 0.211 554 D C -0.208 176.065 176.300 -0.044 0.000 1.077 554 D CA 0.320 54.293 54.000 -0.046 0.000 0.842 554 D CB 0.594 41.369 40.800 -0.040 0.000 0.947 554 D HN 0.108 nan 8.370 nan 0.000 0.509 555 T N 1.641 116.161 114.554 -0.057 0.000 2.834 555 T HA 0.109 4.508 4.350 0.081 0.000 0.298 555 T C 0.509 175.190 174.700 -0.031 0.000 0.966 555 T CA 0.001 62.073 62.100 -0.047 0.000 1.141 555 T CB 1.160 69.991 68.868 -0.062 0.000 0.905 555 T HN -0.156 nan 8.240 nan 0.000 0.535 556 K N 3.567 123.954 120.400 -0.022 0.000 2.312 556 K HA 0.514 4.882 4.320 0.081 0.000 0.287 556 K C -0.321 176.273 176.600 -0.010 0.000 1.062 556 K CA -0.145 56.134 56.287 -0.014 0.000 0.934 556 K CB 0.449 32.943 32.500 -0.010 0.000 1.027 556 K HN 0.454 nan 8.250 nan 0.000 0.478 557 L N 0.000 121.219 121.223 -0.007 0.000 2.949 557 L HA 0.000 4.389 4.340 0.081 0.000 0.249 557 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 557 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 557 L HN 0.000 nan 8.230 nan 0.000 0.502