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 2cxs_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 0.000 176.333 176.300 0.056 0.000 1.140 1 M CA 0.000 55.331 55.300 0.053 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 A N -0.142 122.731 122.820 0.088 0.000 2.346 2 A HA 0.915 5.286 4.320 0.085 0.000 0.313 2 A C 0.801 178.440 177.584 0.092 0.000 1.140 2 A CA 0.018 52.117 52.037 0.104 0.000 0.826 2 A CB 1.202 20.305 19.000 0.173 0.000 1.332 2 A HN 1.105 nan 8.150 nan 0.000 0.457 3 A N -0.259 122.609 122.820 0.080 0.000 1.908 3 A HA -0.076 4.295 4.320 0.085 0.000 0.218 3 A C 1.949 179.530 177.584 -0.006 0.000 1.181 3 A CA 2.112 54.172 52.037 0.038 0.000 0.627 3 A CB -0.793 18.227 19.000 0.033 0.000 0.818 3 A HN 1.293 nan 8.150 nan 0.000 0.445 4 L N 0.359 121.536 121.223 -0.077 0.000 2.027 4 L HA -0.125 4.266 4.340 0.085 0.000 0.206 4 L C 2.724 179.418 176.870 -0.294 0.000 1.074 4 L CA 2.986 57.638 54.840 -0.313 0.000 0.745 4 L CB -0.928 40.723 42.059 -0.680 0.000 0.898 4 L HN 0.555 nan 8.230 nan 0.000 0.433 5 T N -3.523 110.941 114.554 -0.151 0.000 2.951 5 T HA -0.127 4.274 4.350 0.085 0.000 0.268 5 T C 1.984 176.792 174.700 0.179 0.000 1.073 5 T CA 0.924 63.089 62.100 0.109 0.000 1.134 5 T CB -0.452 68.522 68.868 0.176 0.000 0.884 5 T HN 0.325 nan 8.240 nan 0.000 0.479 6 R N 1.309 121.872 120.500 0.105 0.000 2.276 6 R HA 0.163 4.554 4.340 0.085 0.000 0.203 6 R C 0.932 177.291 176.300 0.098 0.000 1.017 6 R CA -0.004 56.153 56.100 0.094 0.000 1.010 6 R CB -0.101 30.237 30.300 0.064 0.000 0.900 6 R HN 0.378 nan 8.270 nan 0.000 0.469 7 N N 1.736 120.505 118.700 0.114 0.000 2.442 7 N HA 0.002 4.793 4.740 0.085 0.000 0.265 7 N C -1.791 173.809 175.510 0.149 0.000 1.138 7 N CA -1.355 51.762 53.050 0.113 0.000 0.956 7 N CB 1.435 39.979 38.487 0.094 0.000 1.067 7 N HN -0.086 nan 8.380 nan 0.000 0.474 8 P HA -0.109 nan 4.420 nan 0.000 0.218 8 P C 0.715 178.062 177.300 0.080 0.000 1.149 8 P CA 1.210 64.358 63.100 0.081 0.000 0.817 8 P CB 0.542 32.273 31.700 0.053 0.000 0.785 9 Q N -1.143 118.708 119.800 0.085 0.000 2.119 9 Q HA -0.097 4.294 4.340 0.085 0.000 0.201 9 Q C 1.975 178.042 176.000 0.113 0.000 0.972 9 Q CA 1.204 57.052 55.803 0.075 0.000 0.847 9 Q CB -1.214 27.559 28.738 0.058 0.000 0.903 9 Q HN 0.230 nan 8.270 nan 0.000 0.433 10 F N 0.798 120.762 119.950 0.024 0.000 2.146 10 F HA -0.177 4.403 4.527 0.087 0.000 0.298 10 F C 1.915 177.753 175.800 0.064 0.000 1.096 10 F CA 1.284 59.308 58.000 0.039 0.000 1.275 10 F CB -0.009 39.002 39.000 0.019 0.000 1.008 10 F HN 0.014 nan 8.300 nan 0.000 0.480 11 Q N 0.805 120.584 119.800 -0.034 0.000 2.170 11 Q HA -0.219 4.172 4.340 0.085 0.000 0.203 11 Q C 2.297 178.242 176.000 -0.092 0.000 0.976 11 Q CA 1.464 57.200 55.803 -0.113 0.000 0.858 11 Q CB -0.583 28.174 28.738 0.031 0.000 0.907 11 Q HN 0.501 nan 8.270 nan 0.000 0.433 12 K N 0.536 120.923 120.400 -0.023 0.000 2.057 12 K HA -0.152 4.219 4.320 0.085 0.000 0.207 12 K C 2.129 178.764 176.600 0.059 0.000 1.049 12 K CA 0.768 57.073 56.287 0.029 0.000 0.931 12 K CB -0.112 32.412 32.500 0.039 0.000 0.714 12 K HN 0.107 nan 8.250 nan 0.000 0.440 13 L N 1.365 122.586 121.223 -0.004 0.000 2.017 13 L HA -0.163 4.228 4.340 0.085 0.000 0.208 13 L C 2.227 179.172 176.870 0.126 0.000 1.073 13 L CA 1.293 56.174 54.840 0.067 0.000 0.745 13 L CB -0.514 41.567 42.059 0.037 0.000 0.894 13 L HN 0.215 nan 8.230 nan 0.000 0.432 14 L N -0.580 120.532 121.223 -0.185 0.000 2.046 14 L HA -0.167 4.224 4.340 0.085 0.000 0.208 14 L C 2.509 179.389 176.870 0.017 0.000 1.077 14 L CA 1.671 56.397 54.840 -0.190 0.000 0.747 14 L CB -0.802 40.973 42.059 -0.473 0.000 0.896 14 L HN 0.312 nan 8.230 nan 0.000 0.432 15 E N -1.114 119.101 120.200 0.025 0.000 2.077 15 E HA -0.292 4.109 4.350 0.085 0.000 0.193 15 E C 1.969 178.643 176.600 0.124 0.000 0.989 15 E CA 1.432 57.867 56.400 0.059 0.000 0.800 15 E CB -0.541 29.187 29.700 0.046 0.000 0.746 15 E HN 0.662 nan 8.360 nan 0.000 0.452 16 W N 1.178 122.501 121.300 0.038 0.000 2.338 16 W HA -0.221 4.490 4.660 0.085 0.000 0.304 16 W C 2.481 179.067 176.519 0.112 0.000 1.212 16 W CA 2.123 59.511 57.345 0.073 0.000 1.264 16 W CB -0.464 29.051 29.460 0.091 0.000 1.142 16 W HN 0.274 nan 8.180 nan 0.000 0.512 17 H N 0.590 119.934 119.070 0.457 0.000 2.319 17 H HA -0.156 4.452 4.556 0.086 0.000 0.299 17 H C 2.249 177.534 175.328 -0.072 0.000 1.092 17 H CA 2.299 58.484 56.048 0.229 0.000 1.302 17 H CB -0.223 29.504 29.762 -0.058 0.000 1.373 17 H HN 0.156 nan 8.280 nan 0.000 0.497 18 R N -0.115 120.403 120.500 0.030 0.000 2.091 18 R HA -0.104 4.287 4.340 0.085 0.000 0.238 18 R C 2.531 178.732 176.300 -0.165 0.000 1.136 18 R CA 1.289 57.353 56.100 -0.059 0.000 0.959 18 R CB -0.191 30.103 30.300 -0.010 0.000 0.856 18 R HN 0.346 nan 8.270 nan 0.000 0.437 19 A N 0.409 123.104 122.820 -0.208 0.000 1.975 19 A HA -0.021 4.350 4.320 0.085 0.000 0.215 19 A C 1.480 178.830 177.584 -0.390 0.000 1.170 19 A CA 0.949 52.826 52.037 -0.267 0.000 0.656 19 A CB 0.094 18.939 19.000 -0.259 0.000 0.821 19 A HN 0.251 nan 8.150 nan 0.000 0.449 20 N N -0.961 117.376 118.700 -0.605 0.000 2.297 20 N HA -0.043 4.748 4.740 0.085 0.000 0.208 20 N C 1.753 176.979 175.510 -0.475 0.000 1.176 20 N CA 1.086 53.679 53.050 -0.762 0.000 0.882 20 N CB 0.106 37.567 38.487 -1.710 0.000 1.134 20 N HN 0.516 nan 8.380 nan 0.000 0.489 21 S N 1.344 116.816 115.700 -0.379 0.000 2.400 21 S HA -0.060 4.461 4.470 0.085 0.000 0.232 21 S C 2.100 176.673 174.600 -0.044 0.000 1.025 21 S CA 1.059 59.173 58.200 -0.143 0.000 0.993 21 S CB -0.298 62.492 63.200 -0.684 0.000 0.808 21 S HN 0.256 nan 8.310 nan 0.000 0.478 22 A N 2.290 125.036 122.820 -0.123 0.000 2.125 22 A HA -0.028 4.343 4.320 0.085 0.000 0.219 22 A C 1.811 179.395 177.584 -0.001 0.000 1.156 22 A CA 1.387 53.402 52.037 -0.037 0.000 0.671 22 A CB -0.886 18.076 19.000 -0.063 0.000 0.794 22 A HN 0.790 nan 8.150 nan 0.000 0.459 23 N N -0.812 117.876 118.700 -0.021 0.000 2.336 23 N HA 0.226 5.017 4.740 0.085 0.000 0.189 23 N C -0.466 175.084 175.510 0.068 0.000 1.113 23 N CA -0.184 52.870 53.050 0.006 0.000 0.858 23 N CB 0.147 38.611 38.487 -0.038 0.000 0.970 23 N HN 0.365 nan 8.380 nan 0.000 0.471 24 L N 1.655 122.954 121.223 0.125 0.000 2.325 24 L HA 0.248 4.639 4.340 0.085 0.000 0.284 24 L C -0.212 176.746 176.870 0.146 0.000 1.089 24 L CA 0.069 55.016 54.840 0.178 0.000 0.836 24 L CB 0.501 42.741 42.059 0.302 0.000 1.184 24 L HN -0.058 nan 8.230 nan 0.000 0.444 25 K N 4.280 124.747 120.400 0.111 0.000 2.535 25 K HA 0.302 4.673 4.320 0.085 0.000 0.253 25 K C 0.547 177.211 176.600 0.106 0.000 0.953 25 K CA -0.540 55.808 56.287 0.102 0.000 0.863 25 K CB 2.236 34.783 32.500 0.080 0.000 1.111 25 K HN 0.483 nan 8.250 nan 0.000 0.431 26 L N 1.700 123.000 121.223 0.130 0.000 2.012 26 L HA -0.201 4.190 4.340 0.085 0.000 0.210 26 L C 2.545 179.571 176.870 0.260 0.000 1.073 26 L CA 1.586 56.539 54.840 0.189 0.000 0.748 26 L CB -0.235 41.948 42.059 0.206 0.000 0.891 26 L HN 0.634 nan 8.230 nan 0.000 0.431 27 R N 0.061 120.664 120.500 0.172 0.000 2.096 27 R HA -0.220 4.171 4.340 0.085 0.000 0.240 27 R C 2.169 178.560 176.300 0.153 0.000 1.139 27 R CA 1.985 58.172 56.100 0.145 0.000 0.952 27 R CB -0.130 30.217 30.300 0.078 0.000 0.854 27 R HN 0.453 nan 8.270 nan 0.000 0.436 28 E N 0.057 120.325 120.200 0.112 0.000 2.107 28 E HA -0.138 4.263 4.350 0.085 0.000 0.191 28 E C 2.075 178.719 176.600 0.073 0.000 0.982 28 E CA 0.815 57.266 56.400 0.084 0.000 0.809 28 E CB 0.001 29.739 29.700 0.063 0.000 0.756 28 E HN 0.284 nan 8.360 nan 0.000 0.459 29 L N -0.181 121.074 121.223 0.053 0.000 2.042 29 L HA -0.193 4.198 4.340 0.085 0.000 0.210 29 L C 2.130 178.941 176.870 -0.098 0.000 1.076 29 L CA 1.221 56.029 54.840 -0.053 0.000 0.749 29 L CB -0.313 41.655 42.059 -0.152 0.000 0.893 29 L HN 0.140 nan 8.230 nan 0.000 0.432 30 F N -0.281 119.674 119.950 0.008 0.000 2.186 30 F HA -0.158 4.420 4.527 0.085 0.000 0.299 30 F C 2.692 178.504 175.800 0.020 0.000 1.090 30 F CA 0.981 58.990 58.000 0.014 0.000 1.307 30 F CB -0.134 38.869 39.000 0.004 0.000 1.019 30 F HN 0.018 nan 8.300 nan 0.000 0.489 31 E N 0.133 120.447 120.200 0.189 0.000 2.110 31 E HA -0.161 4.240 4.350 0.085 0.000 0.193 31 E C 2.348 178.994 176.600 0.077 0.000 0.988 31 E CA 1.152 57.620 56.400 0.113 0.000 0.804 31 E CB -0.526 29.224 29.700 0.083 0.000 0.745 31 E HN 0.350 nan 8.360 nan 0.000 0.458 32 A N 0.816 123.672 122.820 0.060 0.000 2.067 32 A HA -0.092 4.279 4.320 0.085 0.000 0.217 32 A C 0.597 178.203 177.584 0.036 0.000 1.156 32 A CA 0.905 52.966 52.037 0.041 0.000 0.683 32 A CB 0.131 19.149 19.000 0.031 0.000 0.808 32 A HN 0.082 nan 8.150 nan 0.000 0.455 33 D N -2.014 118.407 120.400 0.036 0.000 2.336 33 D HA 0.391 5.082 4.640 0.085 0.000 0.248 33 D C -2.415 173.922 176.300 0.062 0.000 1.326 33 D CA -1.605 52.415 54.000 0.034 0.000 0.973 33 D CB 1.345 42.152 40.800 0.011 0.000 1.255 33 D HN -0.117 nan 8.370 nan 0.000 0.558 34 P HA -0.046 nan 4.420 nan 0.000 0.225 34 P C 0.619 177.991 177.300 0.119 0.000 1.148 34 P CA 0.629 63.790 63.100 0.102 0.000 0.779 34 P CB 0.390 32.135 31.700 0.074 0.000 0.780 35 E N -1.121 119.135 120.200 0.094 0.000 2.465 35 E HA 0.041 4.442 4.350 0.085 0.000 0.191 35 E C 1.763 178.432 176.600 0.115 0.000 1.053 35 E CA -0.054 56.403 56.400 0.095 0.000 0.869 35 E CB -0.170 29.560 29.700 0.049 0.000 0.977 35 E HN 0.277 nan 8.360 nan 0.000 0.483 36 R N 0.053 120.626 120.500 0.121 0.000 2.083 36 R HA -0.174 4.217 4.340 0.085 0.000 0.237 36 R C 2.112 178.544 176.300 0.220 0.000 1.137 36 R CA 1.353 57.516 56.100 0.106 0.000 0.951 36 R CB -0.336 29.782 30.300 -0.304 0.000 0.851 36 R HN 0.148 nan 8.270 nan 0.000 0.434 37 F N 2.045 122.087 119.950 0.153 0.000 2.095 37 F HA -0.249 4.328 4.527 0.085 0.000 0.298 37 F C 1.789 177.629 175.800 0.067 0.000 1.104 37 F CA 1.865 59.955 58.000 0.151 0.000 1.232 37 F CB -0.452 38.645 39.000 0.162 0.000 0.987 37 F HN 0.091 nan 8.300 nan 0.000 0.475 38 N N 0.779 119.464 118.700 -0.025 0.000 2.223 38 N HA -0.179 4.612 4.740 0.085 0.000 0.185 38 N C 1.264 176.631 175.510 -0.238 0.000 1.016 38 N CA 1.396 54.348 53.050 -0.164 0.000 0.863 38 N CB -0.626 37.869 38.487 0.013 0.000 0.983 38 N HN 0.405 nan 8.380 nan 0.000 0.429 39 N N -0.451 118.124 118.700 -0.208 0.000 2.424 39 N HA 0.041 4.832 4.740 0.085 0.000 0.178 39 N C -0.236 174.838 175.510 -0.726 0.000 1.060 39 N CA 0.317 53.121 53.050 -0.410 0.000 0.901 39 N CB 0.153 38.385 38.487 -0.426 0.000 0.979 39 N HN 0.192 nan 8.380 nan 0.000 0.451 40 F N 0.326 120.010 119.950 -0.443 0.000 2.761 40 F HA 0.312 4.889 4.527 0.085 0.000 0.367 40 F C 0.147 175.180 175.800 -1.279 0.000 1.386 40 F CA -0.661 56.798 58.000 -0.901 0.000 1.177 40 F CB 0.341 38.932 39.000 -0.682 0.000 1.092 40 F HN -0.215 nan 8.300 nan 0.000 0.517 41 S N -0.023 115.282 115.700 -0.659 0.000 2.550 41 S HA 0.832 5.353 4.470 0.085 0.000 0.270 41 S C -1.347 173.195 174.600 -0.097 0.000 1.145 41 S CA -0.815 57.148 58.200 -0.395 0.000 0.852 41 S CB 2.022 64.813 63.200 -0.683 0.000 1.119 41 S HN 0.144 nan 8.310 nan 0.000 0.465 42 L N 2.392 123.667 121.223 0.086 0.000 2.372 42 L HA 0.542 4.933 4.340 0.085 0.000 0.274 42 L C -0.606 176.337 176.870 0.121 0.000 0.988 42 L CA -0.704 54.210 54.840 0.124 0.000 0.833 42 L CB 1.796 43.976 42.059 0.202 0.000 1.236 42 L HN 0.739 nan 8.230 nan 0.000 0.410 43 N N 5.078 123.846 118.700 0.113 0.000 2.589 43 N HA 0.346 5.137 4.740 0.085 0.000 0.232 43 N C -1.068 174.541 175.510 0.166 0.000 1.015 43 N CA -0.313 52.837 53.050 0.166 0.000 0.931 43 N CB 0.705 39.301 38.487 0.182 0.000 1.150 43 N HN 0.521 nan 8.380 nan 0.000 0.512 44 L N 2.521 123.821 121.223 0.129 0.000 2.265 44 L HA 0.290 4.681 4.340 0.085 0.000 0.288 44 L C 0.590 177.366 176.870 -0.157 0.000 1.058 44 L CA -0.704 54.180 54.840 0.073 0.000 0.809 44 L CB 0.553 42.661 42.059 0.081 0.000 1.179 44 L HN 0.365 nan 8.230 nan 0.000 0.429 45 N N 1.638 120.203 118.700 -0.224 0.000 2.462 45 N HA 0.086 4.877 4.740 0.085 0.000 0.242 45 N C 0.865 176.165 175.510 -0.349 0.000 1.010 45 N CA -0.297 52.393 53.050 -0.600 0.000 0.939 45 N CB 1.273 39.484 38.487 -0.460 0.000 1.127 45 N HN 0.649 nan 8.380 nan 0.000 0.509 46 T N 0.091 114.268 114.554 -0.630 0.000 3.100 46 T HA 0.068 4.469 4.350 0.085 0.000 0.253 46 T C 0.445 174.858 174.700 -0.477 0.000 1.118 46 T CA -0.016 61.538 62.100 -0.911 0.000 1.058 46 T CB -0.195 68.022 68.868 -1.084 0.000 0.953 46 T HN 0.595 nan 8.240 nan 0.000 0.515 47 N N 1.061 119.515 118.700 -0.410 0.000 2.936 47 N HA -0.161 4.630 4.740 0.085 0.000 0.236 47 N C -0.517 174.504 175.510 -0.814 0.000 0.930 47 N CA 1.545 54.306 53.050 -0.482 0.000 0.966 47 N CB -1.445 36.797 38.487 -0.408 0.000 1.090 47 N HN 0.654 nan 8.380 nan 0.000 0.592 48 H N -0.468 118.338 119.070 -0.439 0.000 2.651 48 H HA 0.513 5.120 4.556 0.085 0.000 0.241 48 H C 1.285 176.439 175.328 -0.290 0.000 1.225 48 H CA 0.611 56.358 56.048 -0.502 0.000 0.942 48 H CB 0.560 29.640 29.762 -1.136 0.000 1.996 48 H HN 0.483 nan 8.280 nan 0.000 0.600 49 G N 0.523 109.262 108.800 -0.102 0.000 2.459 49 G HA2 -0.108 3.903 3.960 0.085 0.000 0.685 49 G HA3 -0.108 3.903 3.960 0.085 0.000 0.685 49 G C -1.358 173.539 174.900 -0.005 0.000 1.303 49 G CA -1.032 44.091 45.100 0.038 0.000 0.907 49 G HN 0.396 nan 8.290 nan 0.000 0.632 50 H N -0.603 118.462 119.070 -0.009 0.000 2.499 50 H HA 0.617 5.224 4.556 0.085 0.000 0.340 50 H C -0.112 175.254 175.328 0.064 0.000 1.148 50 H CA -0.333 55.715 56.048 -0.000 0.000 1.215 50 H CB 1.915 31.694 29.762 0.027 0.000 1.529 50 H HN 0.385 nan 8.280 nan 0.000 0.510 51 I N 3.861 124.511 120.570 0.134 0.000 2.410 51 I HA 0.048 4.269 4.170 0.085 0.000 0.286 51 I C -0.733 175.499 176.117 0.193 0.000 1.009 51 I CA -0.709 60.701 61.300 0.184 0.000 1.111 51 I CB 1.698 39.753 38.000 0.092 0.000 1.262 51 I HN 0.141 nan 8.210 nan 0.000 0.443 52 L N 8.835 130.198 121.223 0.234 0.000 2.257 52 L HA 0.446 4.837 4.340 0.085 0.000 0.290 52 L C -0.546 176.473 176.870 0.249 0.000 1.044 52 L CA -0.174 54.804 54.840 0.229 0.000 0.810 52 L CB 1.246 43.449 42.059 0.240 0.000 1.193 52 L HN 0.326 nan 8.230 nan 0.000 0.425 53 V N 4.877 124.929 119.914 0.229 0.000 2.288 53 V HA 0.272 4.443 4.120 0.085 0.000 0.266 53 V C -0.352 175.922 176.094 0.299 0.000 1.048 53 V CA -0.577 61.882 62.300 0.265 0.000 0.842 53 V CB 0.798 32.761 31.823 0.232 0.000 1.064 53 V HN 0.722 nan 8.190 nan 0.000 0.472 54 D N 4.293 124.874 120.400 0.301 0.000 2.396 54 D HA 0.209 4.900 4.640 0.085 0.000 0.225 54 D C 0.219 176.697 176.300 0.297 0.000 1.121 54 D CA -0.518 53.634 54.000 0.253 0.000 0.853 54 D CB 0.888 41.909 40.800 0.367 0.000 1.043 54 D HN 0.636 nan 8.370 nan 0.000 0.500 55 Y N 1.485 121.903 120.300 0.197 0.000 2.681 55 Y HA 0.232 4.833 4.550 0.086 0.000 0.267 55 Y C 1.552 177.572 175.900 0.200 0.000 1.166 55 Y CA -0.202 58.020 58.100 0.204 0.000 1.209 55 Y CB -0.325 38.249 38.460 0.190 0.000 1.161 55 Y HN 0.222 nan 8.280 nan 0.000 0.534 56 S N 0.359 116.087 115.700 0.047 0.000 2.453 56 S HA -0.070 4.451 4.470 0.085 0.000 0.231 56 S C 1.152 175.855 174.600 0.172 0.000 1.005 56 S CA 0.402 58.621 58.200 0.032 0.000 0.949 56 S CB -0.298 63.029 63.200 0.211 0.000 0.774 56 S HN 0.522 nan 8.310 nan 0.000 0.510 57 K N 1.583 122.152 120.400 0.281 0.000 2.627 57 K HA 0.247 4.618 4.320 0.085 0.000 0.212 57 K C -0.599 176.123 176.600 0.204 0.000 1.041 57 K CA -0.132 56.321 56.287 0.277 0.000 1.205 57 K CB -0.312 32.265 32.500 0.129 0.000 0.936 57 K HN 0.458 nan 8.250 nan 0.000 0.489 58 N N 0.384 119.202 118.700 0.196 0.000 2.472 58 N HA 0.238 5.029 4.740 0.085 0.000 0.289 58 N C -0.500 175.148 175.510 0.229 0.000 1.156 58 N CA -0.562 52.661 53.050 0.287 0.000 0.940 58 N CB 1.203 39.913 38.487 0.372 0.000 1.200 58 N HN -0.025 nan 8.380 nan 0.000 0.511 59 L N 2.180 123.647 121.223 0.408 0.000 2.437 59 L HA 0.220 4.611 4.340 0.085 0.000 0.243 59 L C -0.629 176.496 176.870 0.424 0.000 1.346 59 L CA -0.379 54.712 54.840 0.418 0.000 1.233 59 L CB -1.036 41.337 42.059 0.522 0.000 1.436 59 L HN 0.295 nan 8.230 nan 0.000 0.416 60 V N -1.975 117.991 119.914 0.088 0.000 3.049 60 V HA 0.872 5.043 4.120 0.085 0.000 0.309 60 V C -0.171 175.801 176.094 -0.204 0.000 1.148 60 V CA -0.581 61.646 62.300 -0.120 0.000 0.990 60 V CB 1.976 33.683 31.823 -0.194 0.000 1.039 60 V HN 0.301 nan 8.190 nan 0.000 0.430 61 S N 1.330 116.948 115.700 -0.136 0.000 2.751 61 S HA 0.547 5.068 4.470 0.085 0.000 0.310 61 S C 0.732 175.421 174.600 0.148 0.000 1.128 61 S CA -0.152 58.046 58.200 -0.003 0.000 0.931 61 S CB 1.887 65.110 63.200 0.038 0.000 1.177 61 S HN 1.022 nan 8.310 nan 0.000 0.530 62 K N 0.621 121.166 120.400 0.242 0.000 2.074 62 K HA -0.168 4.203 4.320 0.085 0.000 0.209 62 K C 1.878 178.438 176.600 -0.068 0.000 1.048 62 K CA 2.015 58.351 56.287 0.082 0.000 0.926 62 K CB -0.352 32.161 32.500 0.023 0.000 0.713 62 K HN 0.725 nan 8.250 nan 0.000 0.444 63 E N -0.283 119.845 120.200 -0.120 0.000 2.051 63 E HA -0.178 4.223 4.350 0.085 0.000 0.192 63 E C 1.968 178.293 176.600 -0.458 0.000 0.991 63 E CA 1.501 57.752 56.400 -0.248 0.000 0.799 63 E CB 0.049 29.615 29.700 -0.223 0.000 0.748 63 E HN 0.114 nan 8.360 nan 0.000 0.449 64 V N 1.190 120.736 119.914 -0.613 0.000 2.295 64 V HA -0.290 3.881 4.120 0.085 0.000 0.246 64 V C 2.304 178.076 176.094 -0.537 0.000 1.049 64 V CA 1.419 63.230 62.300 -0.816 0.000 1.024 64 V CB -0.361 30.862 31.823 -0.999 0.000 0.648 64 V HN 0.338 nan 8.190 nan 0.000 0.447 65 M N -0.594 118.819 119.600 -0.311 0.000 2.117 65 M HA -0.187 4.344 4.480 0.085 0.000 0.262 65 M C 2.227 178.419 176.300 -0.181 0.000 1.065 65 M CA 1.606 56.794 55.300 -0.187 0.000 1.114 65 M CB -1.306 31.286 32.600 -0.013 0.000 1.361 65 M HN 0.422 nan 8.290 nan 0.000 0.408 66 Q N -0.508 119.185 119.800 -0.179 0.000 2.084 66 Q HA -0.123 4.268 4.340 0.085 0.000 0.202 66 Q C 2.161 178.067 176.000 -0.157 0.000 0.978 66 Q CA 1.455 57.168 55.803 -0.150 0.000 0.844 66 Q CB -0.160 28.497 28.738 -0.134 0.000 0.898 66 Q HN 0.496 nan 8.270 nan 0.000 0.426 67 M N 0.032 119.503 119.600 -0.215 0.000 2.117 67 M HA -0.178 4.353 4.480 0.085 0.000 0.262 67 M C 2.079 178.297 176.300 -0.137 0.000 1.065 67 M CA 1.299 56.489 55.300 -0.184 0.000 1.114 67 M CB -0.175 32.270 32.600 -0.258 0.000 1.361 67 M HN 0.233 nan 8.290 nan 0.000 0.408 68 L N -0.830 120.285 121.223 -0.179 0.000 2.046 68 L HA -0.182 4.209 4.340 0.085 0.000 0.208 68 L C 2.395 179.210 176.870 -0.091 0.000 1.077 68 L CA 0.862 55.627 54.840 -0.124 0.000 0.747 68 L CB -0.642 41.312 42.059 -0.175 0.000 0.896 68 L HN 0.104 nan 8.230 nan 0.000 0.432 69 V N -0.231 119.620 119.914 -0.104 0.000 2.343 69 V HA -0.275 3.896 4.120 0.085 0.000 0.247 69 V C 2.366 178.420 176.094 -0.066 0.000 1.051 69 V CA 1.769 64.019 62.300 -0.083 0.000 1.036 69 V CB -0.475 31.295 31.823 -0.088 0.000 0.654 69 V HN 0.452 nan 8.190 nan 0.000 0.451 70 E N -0.278 119.882 120.200 -0.066 0.000 2.110 70 E HA -0.256 4.145 4.350 0.085 0.000 0.193 70 E C 2.126 178.708 176.600 -0.029 0.000 0.988 70 E CA 1.383 57.754 56.400 -0.048 0.000 0.804 70 E CB -0.223 29.448 29.700 -0.048 0.000 0.745 70 E HN 0.425 nan 8.360 nan 0.000 0.458 71 L N 0.956 122.167 121.223 -0.021 0.000 2.046 71 L HA -0.122 4.269 4.340 0.085 0.000 0.208 71 L C 2.199 179.058 176.870 -0.018 0.000 1.077 71 L CA 2.029 56.873 54.840 0.007 0.000 0.747 71 L CB -0.683 41.405 42.059 0.048 0.000 0.896 71 L HN 0.028 nan 8.230 nan 0.000 0.432 72 A N -0.559 122.239 122.820 -0.037 0.000 1.908 72 A HA -0.255 4.116 4.320 0.085 0.000 0.218 72 A C 2.340 179.900 177.584 -0.039 0.000 1.181 72 A CA 2.105 54.114 52.037 -0.047 0.000 0.627 72 A CB -0.532 18.440 19.000 -0.047 0.000 0.818 72 A HN 0.534 nan 8.150 nan 0.000 0.445 73 K N -0.685 119.692 120.400 -0.039 0.000 2.026 73 K HA -0.096 4.275 4.320 0.085 0.000 0.208 73 K C 2.415 178.997 176.600 -0.029 0.000 1.048 73 K CA 1.363 57.627 56.287 -0.038 0.000 0.929 73 K CB -0.271 32.203 32.500 -0.043 0.000 0.713 73 K HN 0.417 nan 8.250 nan 0.000 0.439 74 S N 0.557 116.244 115.700 -0.021 0.000 2.419 74 S HA -0.074 4.447 4.470 0.085 0.000 0.233 74 S C 1.642 176.234 174.600 -0.013 0.000 1.016 74 S CA 0.980 59.174 58.200 -0.011 0.000 0.974 74 S CB 0.021 63.223 63.200 0.003 0.000 0.786 74 S HN 0.161 nan 8.310 nan 0.000 0.492 75 R N 0.300 120.786 120.500 -0.023 0.000 2.310 75 R HA 0.182 4.573 4.340 0.085 0.000 0.202 75 R C 1.404 177.686 176.300 -0.030 0.000 0.933 75 R CA 0.629 56.709 56.100 -0.032 0.000 1.054 75 R CB -0.832 29.433 30.300 -0.058 0.000 0.985 75 R HN 0.490 nan 8.270 nan 0.000 0.489 76 G N 0.962 109.748 108.800 -0.024 0.000 2.246 76 G HA2 -0.254 3.757 3.960 0.085 0.000 0.273 76 G HA3 -0.254 3.757 3.960 0.085 0.000 0.273 76 G C 0.893 175.789 174.900 -0.006 0.000 1.055 76 G CA 0.370 45.460 45.100 -0.017 0.000 0.851 76 G HN 0.193 nan 8.290 nan 0.000 0.500 77 V N -0.291 119.616 119.914 -0.011 0.000 2.287 77 V HA -0.207 3.964 4.120 0.085 0.000 0.248 77 V C 2.641 178.763 176.094 0.046 0.000 1.053 77 V CA 2.927 65.242 62.300 0.025 0.000 1.027 77 V CB -0.450 31.389 31.823 0.027 0.000 0.646 77 V HN 0.680 nan 8.190 nan 0.000 0.447 78 E N 0.143 120.325 120.200 -0.030 0.000 2.051 78 E HA -0.201 4.200 4.350 0.085 0.000 0.192 78 E C 2.330 178.882 176.600 -0.080 0.000 0.991 78 E CA 1.366 57.705 56.400 -0.102 0.000 0.799 78 E CB -0.387 29.236 29.700 -0.128 0.000 0.748 78 E HN 0.598 nan 8.360 nan 0.000 0.449 79 A N 1.395 124.193 122.820 -0.037 0.000 1.902 79 A HA -0.132 4.239 4.320 0.085 0.000 0.217 79 A C 2.382 179.991 177.584 0.043 0.000 1.181 79 A CA 1.727 53.754 52.037 -0.018 0.000 0.623 79 A CB -0.682 18.311 19.000 -0.012 0.000 0.818 79 A HN 0.300 nan 8.150 nan 0.000 0.443 80 A N -0.237 122.648 122.820 0.108 0.000 1.902 80 A HA -0.176 4.195 4.320 0.085 0.000 0.217 80 A C 2.273 180.107 177.584 0.418 0.000 1.181 80 A CA 1.742 53.928 52.037 0.248 0.000 0.623 80 A CB -0.542 18.591 19.000 0.221 0.000 0.818 80 A HN 0.571 nan 8.150 nan 0.000 0.443 81 R N -0.255 120.458 120.500 0.356 0.000 2.083 81 R HA -0.195 4.196 4.340 0.085 0.000 0.237 81 R C 1.391 177.678 176.300 -0.021 0.000 1.137 81 R CA 2.069 58.237 56.100 0.114 0.000 0.951 81 R CB -0.509 29.635 30.300 -0.259 0.000 0.851 81 R HN 0.419 nan 8.270 nan 0.000 0.434 82 D N 0.427 120.765 120.400 -0.103 0.000 2.149 82 D HA -0.139 4.551 4.640 0.085 0.000 0.198 82 D C 1.584 177.876 176.300 -0.014 0.000 0.990 82 D CA 1.023 54.951 54.000 -0.120 0.000 0.839 82 D CB -0.433 40.282 40.800 -0.141 0.000 0.948 82 D HN 0.283 nan 8.370 nan 0.000 0.460 83 N N 0.201 118.917 118.700 0.027 0.000 2.142 83 N HA -0.116 4.675 4.740 0.085 0.000 0.186 83 N C 1.795 177.313 175.510 0.014 0.000 1.023 83 N CA 0.471 53.541 53.050 0.034 0.000 0.852 83 N CB -0.343 38.189 38.487 0.075 0.000 0.998 83 N HN 0.283 nan 8.380 nan 0.000 0.424 84 M N -0.512 119.105 119.600 0.029 0.000 2.067 84 M HA -0.129 4.402 4.480 0.085 0.000 0.260 84 M C 1.364 177.539 176.300 -0.208 0.000 1.069 84 M CA 1.597 56.819 55.300 -0.130 0.000 1.117 84 M CB -0.156 32.269 32.600 -0.293 0.000 1.334 84 M HN -0.061 nan 8.290 nan 0.000 0.407 85 F N 0.429 120.212 119.950 -0.280 0.000 2.365 85 F HA -0.127 4.453 4.527 0.087 0.000 0.300 85 F C 2.707 178.366 175.800 -0.235 0.000 1.090 85 F CA 1.574 59.410 58.000 -0.273 0.000 1.408 85 F CB -0.465 38.375 39.000 -0.268 0.000 1.060 85 F HN 0.389 nan 8.300 nan 0.000 0.534 86 S N -1.170 114.510 115.700 -0.033 0.000 2.575 86 S HA 0.340 4.861 4.470 0.085 0.000 0.215 86 S C 1.701 176.218 174.600 -0.139 0.000 0.966 86 S CA 0.381 58.533 58.200 -0.080 0.000 0.911 86 S CB 0.016 63.181 63.200 -0.058 0.000 0.780 86 S HN 0.522 nan 8.310 nan 0.000 0.514 87 G N 0.763 109.450 108.800 -0.189 0.000 2.141 87 G HA2 -0.236 3.775 3.960 0.085 0.000 0.242 87 G HA3 -0.236 3.775 3.960 0.085 0.000 0.242 87 G C 0.087 174.901 174.900 -0.144 0.000 0.982 87 G CA 0.037 44.996 45.100 -0.236 0.000 0.662 87 G HN 0.615 nan 8.290 nan 0.000 0.527 88 S N 0.011 115.660 115.700 -0.085 0.000 2.568 88 S HA 0.279 4.800 4.470 0.085 0.000 0.282 88 S C 0.878 175.476 174.600 -0.005 0.000 1.338 88 S CA 0.147 58.331 58.200 -0.027 0.000 1.045 88 S CB 0.796 63.999 63.200 0.006 0.000 0.873 88 S HN 0.408 nan 8.310 nan 0.000 0.516 89 K N 2.480 122.903 120.400 0.039 0.000 2.480 89 K HA 0.134 4.505 4.320 0.085 0.000 0.241 89 K C 1.127 177.808 176.600 0.135 0.000 1.261 89 K CA -0.037 56.296 56.287 0.076 0.000 1.193 89 K CB -0.572 31.984 32.500 0.092 0.000 1.598 89 K HN 0.602 nan 8.250 nan 0.000 0.278 90 I N -2.336 118.312 120.570 0.129 0.000 3.111 90 I HA -0.063 4.158 4.170 0.085 0.000 0.272 90 I C 0.719 177.005 176.117 0.282 0.000 1.268 90 I CA 0.293 61.736 61.300 0.238 0.000 1.467 90 I CB -0.072 38.075 38.000 0.245 0.000 1.087 90 I HN 0.134 nan 8.210 nan 0.000 0.467 91 N N 1.869 120.670 118.700 0.169 0.000 2.671 91 N HA -0.046 4.745 4.740 0.085 0.000 0.274 91 N C 0.601 176.172 175.510 0.102 0.000 1.188 91 N CA -0.260 52.860 53.050 0.116 0.000 1.065 91 N CB -0.100 38.467 38.487 0.134 0.000 1.415 91 N HN 0.544 nan 8.380 nan 0.000 0.511 92 Y N 0.407 120.830 120.300 0.205 0.000 2.457 92 Y HA 0.057 4.663 4.550 0.093 0.000 0.292 92 Y C 2.072 178.086 175.900 0.189 0.000 1.125 92 Y CA 0.888 59.090 58.100 0.169 0.000 1.254 92 Y CB -0.939 37.605 38.460 0.139 0.000 1.012 92 Y HN 0.308 nan 8.280 nan 0.000 0.555 93 T N -2.172 112.475 114.554 0.154 0.000 3.023 93 T HA -0.011 4.390 4.350 0.085 0.000 0.266 93 T C 1.169 176.097 174.700 0.380 0.000 1.093 93 T CA 1.170 63.465 62.100 0.326 0.000 1.129 93 T CB -0.217 68.941 68.868 0.484 0.000 0.899 93 T HN 0.562 nan 8.240 nan 0.000 0.491 94 E N 0.650 121.021 120.200 0.285 0.000 2.498 94 E HA 0.130 4.531 4.350 0.085 0.000 0.203 94 E C -0.180 176.537 176.600 0.195 0.000 1.013 94 E CA -0.051 56.505 56.400 0.261 0.000 0.927 94 E CB 0.200 29.998 29.700 0.163 0.000 1.012 94 E HN 0.381 nan 8.360 nan 0.000 0.482 95 D N 1.783 122.296 120.400 0.189 0.000 2.735 95 D HA -0.195 4.496 4.640 0.085 0.000 0.235 95 D C -0.893 175.495 176.300 0.148 0.000 1.175 95 D CA 0.835 54.933 54.000 0.163 0.000 0.683 95 D CB -0.646 40.240 40.800 0.144 0.000 1.008 95 D HN 0.117 nan 8.370 nan 0.000 0.416 96 R N -0.179 120.410 120.500 0.149 0.000 2.750 96 R HA 0.825 5.216 4.340 0.085 0.000 0.281 96 R C 0.131 176.509 176.300 0.129 0.000 0.972 96 R CA -0.491 55.703 56.100 0.157 0.000 0.912 96 R CB 1.646 32.046 30.300 0.166 0.000 1.187 96 R HN 0.161 nan 8.270 nan 0.000 0.464 97 A N 1.360 124.261 122.820 0.136 0.000 2.327 97 A HA 0.398 4.769 4.320 0.085 0.000 0.255 97 A C -0.335 177.271 177.584 0.036 0.000 1.099 97 A CA -0.228 51.827 52.037 0.031 0.000 0.801 97 A CB 0.607 19.551 19.000 -0.093 0.000 1.062 97 A HN 0.382 nan 8.150 nan 0.000 0.496 98 V N 1.437 121.259 119.914 -0.153 0.000 2.385 98 V HA 0.310 4.481 4.120 0.085 0.000 0.277 98 V C -0.285 175.572 176.094 -0.395 0.000 1.012 98 V CA 0.129 62.249 62.300 -0.299 0.000 0.832 98 V CB 0.559 31.927 31.823 -0.759 0.000 1.028 98 V HN 0.708 nan 8.190 nan 0.000 0.436 99 L N 4.754 125.886 121.223 -0.152 0.000 3.291 99 L HA 0.289 4.680 4.340 0.085 0.000 0.307 99 L C 1.854 178.693 176.870 -0.052 0.000 1.303 99 L CA -0.267 54.382 54.840 -0.319 0.000 0.949 99 L CB 0.174 41.820 42.059 -0.688 0.000 1.375 99 L HN 0.808 nan 8.230 nan 0.000 0.596 100 H N -0.495 118.596 119.070 0.035 0.000 2.457 100 H HA -0.121 4.486 4.556 0.085 0.000 0.297 100 H C 1.955 177.212 175.328 -0.119 0.000 1.092 100 H CA 1.712 57.813 56.048 0.089 0.000 1.309 100 H CB -0.686 29.164 29.762 0.148 0.000 1.382 100 H HN 0.431 nan 8.280 nan 0.000 0.535 101 V N -0.370 119.233 119.914 -0.519 0.000 2.594 101 V HA -0.024 4.147 4.120 0.085 0.000 0.253 101 V C 2.801 178.729 176.094 -0.276 0.000 1.069 101 V CA 1.344 63.365 62.300 -0.464 0.000 1.082 101 V CB -1.170 30.128 31.823 -0.875 0.000 0.680 101 V HN 0.492 nan 8.190 nan 0.000 0.469 102 A N 0.838 123.501 122.820 -0.262 0.000 1.969 102 A HA 0.028 4.399 4.320 0.085 0.000 0.218 102 A C 2.199 179.780 177.584 -0.006 0.000 1.169 102 A CA 1.877 53.805 52.037 -0.182 0.000 0.635 102 A CB -0.643 18.141 19.000 -0.360 0.000 0.810 102 A HN 0.593 nan 8.150 nan 0.000 0.445 103 L N -0.293 121.011 121.223 0.134 0.000 2.127 103 L HA -0.163 4.228 4.340 0.085 0.000 0.211 103 L C 2.336 179.290 176.870 0.140 0.000 1.089 103 L CA 1.589 56.584 54.840 0.258 0.000 0.757 103 L CB -0.375 41.927 42.059 0.405 0.000 0.899 103 L HN 0.551 nan 8.230 nan 0.000 0.434 104 R N -0.618 119.887 120.500 0.007 0.000 2.613 104 R HA 0.095 4.486 4.340 0.085 0.000 0.361 104 R C 0.140 176.366 176.300 -0.123 0.000 1.072 104 R CA -0.214 55.850 56.100 -0.061 0.000 1.089 104 R CB -0.745 29.460 30.300 -0.159 0.000 1.343 104 R HN 0.041 nan 8.270 nan 0.000 0.571 105 N N 2.338 120.966 118.700 -0.120 0.000 2.605 105 N HA 0.001 4.792 4.740 0.085 0.000 0.282 105 N C 0.547 175.839 175.510 -0.365 0.000 1.206 105 N CA -0.149 52.769 53.050 -0.219 0.000 1.074 105 N CB 0.508 38.938 38.487 -0.096 0.000 1.434 105 N HN 0.059 nan 8.380 nan 0.000 0.506 106 R N 0.625 120.685 120.500 -0.734 0.000 2.189 106 R HA -0.078 4.313 4.340 0.085 0.000 0.223 106 R C 1.792 177.939 176.300 -0.256 0.000 1.092 106 R CA 0.995 56.845 56.100 -0.417 0.000 0.989 106 R CB -1.036 29.058 30.300 -0.343 0.000 0.876 106 R HN 0.657 nan 8.270 nan 0.000 0.457 107 S N 0.860 116.389 115.700 -0.285 0.000 2.453 107 S HA -0.098 4.423 4.470 0.085 0.000 0.231 107 S C 0.708 175.285 174.600 -0.037 0.000 1.005 107 S CA 0.500 58.671 58.200 -0.048 0.000 0.949 107 S CB -0.159 63.087 63.200 0.077 0.000 0.774 107 S HN 0.281 nan 8.310 nan 0.000 0.510 108 N N 0.721 119.382 118.700 -0.065 0.000 2.753 108 N HA -0.124 4.667 4.740 0.085 0.000 0.251 108 N C -0.747 174.743 175.510 -0.032 0.000 1.097 108 N CA 1.380 54.406 53.050 -0.041 0.000 0.786 108 N CB -2.413 36.062 38.487 -0.020 0.000 1.137 108 N HN 0.547 nan 8.380 nan 0.000 0.566 109 T N 2.505 117.044 114.554 -0.024 0.000 2.871 109 T HA 0.164 4.565 4.350 0.085 0.000 0.296 109 T C -2.119 172.553 174.700 -0.047 0.000 0.998 109 T CA -0.368 61.717 62.100 -0.025 0.000 1.162 109 T CB 0.765 69.627 68.868 -0.010 0.000 0.947 109 T HN 0.021 nan 8.240 nan 0.000 0.536 110 P HA 0.151 nan 4.420 nan 0.000 0.264 110 P C -0.587 176.653 177.300 -0.099 0.000 1.183 110 P CA 0.249 63.304 63.100 -0.075 0.000 0.763 110 P CB 0.245 31.907 31.700 -0.062 0.000 0.807 111 I N 3.495 123.978 120.570 -0.145 0.000 2.439 111 I HA 0.281 4.502 4.170 0.085 0.000 0.285 111 I C 0.335 176.314 176.117 -0.229 0.000 1.021 111 I CA -0.692 60.491 61.300 -0.195 0.000 1.091 111 I CB 1.652 39.494 38.000 -0.264 0.000 1.242 111 I HN 0.078 nan 8.210 nan 0.000 0.439 112 K N 5.364 125.649 120.400 -0.191 0.000 2.159 112 K HA 0.703 5.074 4.320 0.085 0.000 0.266 112 K C -1.069 175.413 176.600 -0.197 0.000 0.975 112 K CA -0.723 55.463 56.287 -0.168 0.000 0.865 112 K CB 2.641 35.077 32.500 -0.107 0.000 1.087 112 K HN 0.255 nan 8.250 nan 0.000 0.446 113 V N 3.230 123.035 119.914 -0.182 0.000 2.487 113 V HA 0.093 4.264 4.120 0.085 0.000 0.298 113 V C -0.467 175.598 176.094 -0.049 0.000 1.028 113 V CA -0.695 61.522 62.300 -0.138 0.000 0.860 113 V CB 1.493 33.208 31.823 -0.180 0.000 0.991 113 V HN 0.882 nan 8.190 nan 0.000 0.427 114 D N 4.104 124.490 120.400 -0.023 0.000 2.772 114 D HA -0.194 4.497 4.640 0.085 0.000 0.233 114 D C 1.308 177.603 176.300 -0.009 0.000 1.143 114 D CA 1.655 55.656 54.000 0.001 0.000 0.700 114 D CB -1.083 39.735 40.800 0.030 0.000 1.076 114 D HN 1.466 nan 8.370 nan 0.000 0.430 115 G N -0.221 108.563 108.800 -0.027 0.000 2.184 115 G HA2 -0.377 3.634 3.960 0.085 0.000 0.264 115 G HA3 -0.377 3.634 3.960 0.085 0.000 0.264 115 G C 0.291 175.171 174.900 -0.033 0.000 0.975 115 G CA 0.883 45.966 45.100 -0.028 0.000 0.642 115 G HN 0.630 nan 8.290 nan 0.000 0.536 116 K N 0.640 121.016 120.400 -0.040 0.000 2.376 116 K HA 0.457 4.828 4.320 0.085 0.000 0.257 116 K C -0.777 175.777 176.600 -0.077 0.000 0.939 116 K CA -0.883 55.379 56.287 -0.041 0.000 0.809 116 K CB 1.007 33.497 32.500 -0.016 0.000 1.121 116 K HN 0.004 nan 8.250 nan 0.000 0.425 117 D N 3.322 123.676 120.400 -0.076 0.000 2.487 117 D HA -0.059 4.632 4.640 0.085 0.000 0.243 117 D C 1.044 177.269 176.300 -0.125 0.000 1.154 117 D CA -0.018 53.919 54.000 -0.105 0.000 0.876 117 D CB 1.314 42.069 40.800 -0.075 0.000 1.161 117 D HN 0.343 nan 8.370 nan 0.000 0.478 118 V N 2.192 121.986 119.914 -0.200 0.000 3.406 118 V HA -0.074 4.097 4.120 0.085 0.000 0.263 118 V C 1.954 177.928 176.094 -0.200 0.000 1.172 118 V CA 0.241 62.397 62.300 -0.240 0.000 1.140 118 V CB -0.344 31.221 31.823 -0.430 0.000 0.784 118 V HN 0.412 nan 8.190 nan 0.000 0.467 119 M N 0.901 120.414 119.600 -0.144 0.000 2.117 119 M HA 0.039 4.570 4.480 0.085 0.000 0.262 119 M C 0.223 176.506 176.300 -0.029 0.000 1.065 119 M CA 1.450 56.701 55.300 -0.082 0.000 1.114 119 M CB -2.642 29.919 32.600 -0.067 0.000 1.361 119 M HN 0.327 nan 8.290 nan 0.000 0.408 120 P HA -0.157 nan 4.420 nan 0.000 0.216 120 P C 1.486 178.819 177.300 0.056 0.000 1.153 120 P CA 1.225 64.337 63.100 0.020 0.000 0.858 120 P CB -0.069 31.639 31.700 0.013 0.000 0.789 121 E N -0.729 119.486 120.200 0.025 0.000 2.107 121 E HA -0.067 4.334 4.350 0.085 0.000 0.191 121 E C 2.143 178.879 176.600 0.227 0.000 0.982 121 E CA 0.703 57.180 56.400 0.128 0.000 0.809 121 E CB -0.928 28.829 29.700 0.095 0.000 0.756 121 E HN 0.056 nan 8.360 nan 0.000 0.459 122 V N 2.657 122.584 119.914 0.023 0.000 2.282 122 V HA -0.282 3.889 4.120 0.085 0.000 0.249 122 V C 1.952 178.230 176.094 0.305 0.000 1.057 122 V CA 1.884 64.320 62.300 0.226 0.000 1.032 122 V CB -0.502 31.396 31.823 0.125 0.000 0.645 122 V HN 0.229 nan 8.190 nan 0.000 0.447 123 N N -0.353 118.463 118.700 0.194 0.000 2.270 123 N HA -0.121 4.670 4.740 0.085 0.000 0.181 123 N C 1.949 177.577 175.510 0.196 0.000 1.016 123 N CA 1.046 54.209 53.050 0.189 0.000 0.870 123 N CB -0.427 38.134 38.487 0.123 0.000 0.979 123 N HN 0.456 nan 8.380 nan 0.000 0.431 124 R N 0.987 121.601 120.500 0.190 0.000 2.073 124 R HA -0.056 4.335 4.340 0.085 0.000 0.234 124 R C 1.755 178.175 176.300 0.200 0.000 1.134 124 R CA 1.133 57.335 56.100 0.170 0.000 0.952 124 R CB -0.114 30.282 30.300 0.160 0.000 0.850 124 R HN -0.030 nan 8.270 nan 0.000 0.433 125 V N 1.372 121.463 119.914 0.295 0.000 2.358 125 V HA -0.221 3.950 4.120 0.085 0.000 0.246 125 V C 2.406 178.693 176.094 0.321 0.000 1.047 125 V CA 1.487 63.970 62.300 0.305 0.000 1.035 125 V CB -0.389 31.659 31.823 0.375 0.000 0.658 125 V HN 0.329 nan 8.190 nan 0.000 0.452 126 L N -0.130 121.309 121.223 0.360 0.000 2.042 126 L HA -0.218 4.173 4.340 0.085 0.000 0.210 126 L C 2.398 179.383 176.870 0.191 0.000 1.076 126 L CA 1.655 56.750 54.840 0.425 0.000 0.749 126 L CB -0.709 41.656 42.059 0.509 0.000 0.893 126 L HN 0.344 nan 8.230 nan 0.000 0.432 127 D N -0.168 120.308 120.400 0.127 0.000 2.117 127 D HA -0.200 4.491 4.640 0.085 0.000 0.197 127 D C 2.109 178.402 176.300 -0.011 0.000 0.987 127 D CA 1.089 55.092 54.000 0.004 0.000 0.829 127 D CB -0.042 40.789 40.800 0.051 0.000 0.961 127 D HN 0.220 nan 8.370 nan 0.000 0.460 128 K N 0.097 120.548 120.400 0.084 0.000 2.057 128 K HA -0.098 4.273 4.320 0.085 0.000 0.207 128 K C 2.184 178.949 176.600 0.274 0.000 1.049 128 K CA 0.878 57.242 56.287 0.128 0.000 0.931 128 K CB -0.044 32.495 32.500 0.064 0.000 0.714 128 K HN 0.066 nan 8.250 nan 0.000 0.440 129 M N 0.687 120.452 119.600 0.275 0.000 2.080 129 M HA -0.200 4.331 4.480 0.085 0.000 0.260 129 M C 2.340 178.597 176.300 -0.070 0.000 1.068 129 M CA 1.700 57.113 55.300 0.189 0.000 1.109 129 M CB -0.246 32.478 32.600 0.207 0.000 1.342 129 M HN 0.090 nan 8.290 nan 0.000 0.405 130 K N -0.227 119.831 120.400 -0.570 0.000 2.032 130 K HA -0.191 4.180 4.320 0.085 0.000 0.209 130 K C 2.233 178.678 176.600 -0.259 0.000 1.048 130 K CA 1.885 57.643 56.287 -0.882 0.000 0.927 130 K CB -0.211 31.546 32.500 -1.239 0.000 0.712 130 K HN 0.194 nan 8.250 nan 0.000 0.441 131 S N -0.135 115.504 115.700 -0.102 0.000 2.356 131 S HA -0.181 4.340 4.470 0.085 0.000 0.223 131 S C 1.798 176.468 174.600 0.116 0.000 1.032 131 S CA 1.227 59.444 58.200 0.027 0.000 1.005 131 S CB -0.491 62.752 63.200 0.072 0.000 0.867 131 S HN 0.451 nan 8.310 nan 0.000 0.449 132 F N 1.755 121.725 119.950 0.035 0.000 2.134 132 F HA -0.078 4.501 4.527 0.086 0.000 0.299 132 F C 2.530 178.295 175.800 -0.059 0.000 1.097 132 F CA 1.266 59.286 58.000 0.034 0.000 1.264 132 F CB -0.988 38.093 39.000 0.135 0.000 1.001 132 F HN 0.317 nan 8.300 nan 0.000 0.479 133 C N 0.333 119.587 119.300 -0.077 0.000 2.413 133 C HA -0.196 4.315 4.460 0.085 0.000 0.276 133 C C 2.828 177.731 174.990 -0.144 0.000 1.248 133 C CA 1.313 60.238 59.018 -0.154 0.000 1.742 133 C CB -1.152 26.589 27.740 0.002 0.000 2.017 133 C HN 0.559 nan 8.230 nan 0.000 0.481 134 Q N 1.031 120.786 119.800 -0.076 0.000 2.050 134 Q HA -0.174 4.217 4.340 0.085 0.000 0.202 134 Q C 2.372 178.341 176.000 -0.052 0.000 0.980 134 Q CA 1.678 57.456 55.803 -0.042 0.000 0.840 134 Q CB -0.297 28.433 28.738 -0.013 0.000 0.898 134 Q HN 0.645 nan 8.270 nan 0.000 0.424 135 R N -0.681 119.784 120.500 -0.057 0.000 2.081 135 R HA -0.085 4.306 4.340 0.085 0.000 0.235 135 R C 2.461 178.732 176.300 -0.048 0.000 1.131 135 R CA 1.456 57.561 56.100 0.008 0.000 0.960 135 R CB -0.188 30.205 30.300 0.155 0.000 0.856 135 R HN 0.109 nan 8.270 nan 0.000 0.436 136 V N 0.703 120.437 119.914 -0.300 0.000 2.323 136 V HA -0.178 3.993 4.120 0.085 0.000 0.244 136 V C 2.205 178.202 176.094 -0.162 0.000 1.041 136 V CA 1.614 63.713 62.300 -0.334 0.000 1.025 136 V CB -0.410 30.989 31.823 -0.706 0.000 0.656 136 V HN 0.252 nan 8.190 nan 0.000 0.451 137 R N 0.934 121.345 120.500 -0.148 0.000 2.115 137 R HA -0.112 4.279 4.340 0.085 0.000 0.230 137 R C 2.476 178.755 176.300 -0.035 0.000 1.111 137 R CA 1.534 57.589 56.100 -0.076 0.000 0.976 137 R CB -0.455 29.811 30.300 -0.057 0.000 0.870 137 R HN 0.680 nan 8.270 nan 0.000 0.445 138 S N -0.874 114.810 115.700 -0.027 0.000 2.481 138 S HA 0.024 4.545 4.470 0.085 0.000 0.231 138 S C 1.564 176.168 174.600 0.007 0.000 0.996 138 S CA 0.726 58.924 58.200 -0.004 0.000 0.942 138 S CB 0.285 63.487 63.200 0.004 0.000 0.768 138 S HN 0.523 nan 8.310 nan 0.000 0.520 139 G N 0.958 109.765 108.800 0.011 0.000 2.175 139 G HA2 -0.257 3.754 3.960 0.085 0.000 0.244 139 G HA3 -0.257 3.754 3.960 0.085 0.000 0.244 139 G C 0.429 175.358 174.900 0.048 0.000 0.982 139 G CA 0.387 45.504 45.100 0.029 0.000 0.641 139 G HN 0.498 nan 8.290 nan 0.000 0.527 140 D N -0.850 119.583 120.400 0.054 0.000 2.144 140 D HA -0.021 4.670 4.640 0.085 0.000 0.200 140 D C 1.202 177.553 176.300 0.086 0.000 0.978 140 D CA 0.542 54.576 54.000 0.057 0.000 0.833 140 D CB -0.078 40.754 40.800 0.053 0.000 0.961 140 D HN 0.516 nan 8.370 nan 0.000 0.470 141 W N 2.730 123.989 121.300 -0.068 0.000 2.381 141 W HA 0.096 4.808 4.660 0.086 0.000 0.321 141 W C -0.199 176.287 176.519 -0.055 0.000 1.407 141 W CA 0.043 57.349 57.345 -0.066 0.000 1.274 141 W CB 0.303 29.683 29.460 -0.132 0.000 1.310 141 W HN -0.246 nan 8.180 nan 0.000 0.551 142 K N 4.584 124.897 120.400 -0.145 0.000 2.203 142 K HA 0.493 4.864 4.320 0.085 0.000 0.251 142 K C 0.492 177.056 176.600 -0.060 0.000 0.944 142 K CA -0.598 55.662 56.287 -0.046 0.000 0.829 142 K CB 1.669 34.130 32.500 -0.065 0.000 1.125 142 K HN 0.598 nan 8.250 nan 0.000 0.430 143 G N 0.422 109.265 108.800 0.071 0.000 2.588 143 G HA2 0.055 4.066 3.960 0.085 0.000 0.278 143 G HA3 0.055 4.066 3.960 0.085 0.000 0.278 143 G C 0.681 175.767 174.900 0.310 0.000 1.307 143 G CA -0.187 45.023 45.100 0.183 0.000 1.016 143 G HN 0.730 nan 8.290 nan 0.000 0.503 144 Y N -1.912 118.753 120.300 0.608 0.000 2.497 144 Y HA 0.001 4.602 4.550 0.085 0.000 0.292 144 Y C 2.207 178.205 175.900 0.164 0.000 1.137 144 Y CA 1.487 59.795 58.100 0.346 0.000 1.285 144 Y CB -0.368 38.320 38.460 0.381 0.000 0.991 144 Y HN 0.338 nan 8.280 nan 0.000 0.556 145 T N -3.650 110.659 114.554 -0.407 0.000 3.092 145 T HA 0.480 4.881 4.350 0.085 0.000 0.258 145 T C 1.364 175.986 174.700 -0.130 0.000 1.031 145 T CA 0.119 62.021 62.100 -0.329 0.000 0.925 145 T CB -0.064 68.520 68.868 -0.473 0.000 1.036 145 T HN 0.877 nan 8.240 nan 0.000 0.544 146 G N 1.385 110.150 108.800 -0.059 0.000 2.132 146 G HA2 -0.190 3.821 3.960 0.085 0.000 0.228 146 G HA3 -0.190 3.821 3.960 0.085 0.000 0.228 146 G C -0.255 174.634 174.900 -0.017 0.000 1.000 146 G CA -0.230 44.852 45.100 -0.030 0.000 0.693 146 G HN 0.658 nan 8.290 nan 0.000 0.515 147 K N 0.501 120.900 120.400 -0.001 0.000 2.156 147 K HA 0.631 5.002 4.320 0.085 0.000 0.254 147 K C 0.473 177.106 176.600 0.056 0.000 0.950 147 K CA -0.602 55.698 56.287 0.020 0.000 0.849 147 K CB 1.475 33.985 32.500 0.018 0.000 1.100 147 K HN 0.112 nan 8.250 nan 0.000 0.434 148 S N 1.665 117.396 115.700 0.052 0.000 2.573 148 S HA 0.116 4.637 4.470 0.085 0.000 0.277 148 S C 0.457 175.106 174.600 0.082 0.000 1.346 148 S CA -0.494 57.747 58.200 0.069 0.000 1.034 148 S CB 0.248 63.476 63.200 0.046 0.000 0.879 148 S HN 0.304 nan 8.310 nan 0.000 0.528 149 I N 3.043 123.664 120.570 0.085 0.000 2.496 149 I HA 0.096 4.317 4.170 0.085 0.000 0.285 149 I C 1.671 177.809 176.117 0.034 0.000 1.080 149 I CA 0.318 61.654 61.300 0.059 0.000 1.404 149 I CB 0.493 38.494 38.000 0.001 0.000 1.403 149 I HN 0.868 nan 8.210 nan 0.000 0.539 150 T N 0.419 115.002 114.554 0.048 0.000 2.971 150 T HA 0.246 4.647 4.350 0.085 0.000 0.252 150 T C 0.357 175.102 174.700 0.074 0.000 1.022 150 T CA -0.112 62.023 62.100 0.059 0.000 0.980 150 T CB 0.557 69.471 68.868 0.077 0.000 1.044 150 T HN 0.505 nan 8.240 nan 0.000 0.501 151 D N 1.254 121.682 120.400 0.047 0.000 2.896 151 D HA 0.427 5.118 4.640 0.085 0.000 0.241 151 D C -1.088 175.169 176.300 -0.070 0.000 1.188 151 D CA -0.507 53.535 54.000 0.071 0.000 0.879 151 D CB 2.483 43.323 40.800 0.066 0.000 1.553 151 D HN 0.097 nan 8.370 nan 0.000 0.515 152 I N 2.438 122.978 120.570 -0.051 0.000 2.404 152 I HA 0.412 4.633 4.170 0.085 0.000 0.293 152 I C -0.117 175.865 176.117 -0.226 0.000 0.992 152 I CA -0.706 60.480 61.300 -0.191 0.000 1.149 152 I CB 1.418 39.308 38.000 -0.183 0.000 1.315 152 I HN 0.269 nan 8.210 nan 0.000 0.446 153 I N 5.233 125.573 120.570 -0.383 0.000 2.420 153 I HA 0.255 4.476 4.170 0.085 0.000 0.282 153 I C 0.106 176.060 176.117 -0.272 0.000 1.019 153 I CA -0.347 60.744 61.300 -0.349 0.000 1.130 153 I CB 1.124 38.835 38.000 -0.483 0.000 1.262 153 I HN 0.432 nan 8.210 nan 0.000 0.454 154 N N 6.546 125.017 118.700 -0.380 0.000 2.430 154 N HA 0.469 5.260 4.740 0.085 0.000 0.265 154 N C -0.983 174.468 175.510 -0.098 0.000 1.100 154 N CA -0.048 52.852 53.050 -0.251 0.000 0.961 154 N CB 0.674 38.955 38.487 -0.343 0.000 1.075 154 N HN 0.472 nan 8.380 nan 0.000 0.478 155 I N 2.921 123.473 120.570 -0.030 0.000 2.355 155 I HA 0.600 4.821 4.170 0.085 0.000 0.288 155 I C 0.644 176.744 176.117 -0.029 0.000 0.999 155 I CA -0.519 60.768 61.300 -0.022 0.000 1.163 155 I CB 1.340 39.331 38.000 -0.014 0.000 1.316 155 I HN 0.612 nan 8.210 nan 0.000 0.454 156 G N 6.071 114.865 108.800 -0.010 0.000 2.368 156 G HA2 0.575 4.586 3.960 0.085 0.000 0.293 156 G HA3 0.575 4.586 3.960 0.085 0.000 0.293 156 G C -2.113 172.793 174.900 0.010 0.000 1.467 156 G CA -0.472 44.622 45.100 -0.010 0.000 0.804 156 G HN 0.489 nan 8.290 nan 0.000 0.535 157 I N -0.109 120.458 120.570 -0.005 0.000 2.865 157 I HA 0.657 4.878 4.170 0.085 0.000 0.302 157 I C 1.046 177.150 176.117 -0.022 0.000 1.140 157 I CA 0.809 62.107 61.300 -0.003 0.000 1.021 157 I CB 2.028 40.024 38.000 -0.006 0.000 1.233 157 I HN 1.940 nan 8.210 nan 0.000 0.427 158 G N 3.913 112.691 108.800 -0.037 0.000 2.596 158 G HA2 -0.343 3.668 3.960 0.085 0.000 0.304 158 G HA3 -0.343 3.668 3.960 0.085 0.000 0.304 158 G C 0.914 175.762 174.900 -0.086 0.000 1.189 158 G CA 0.476 45.534 45.100 -0.070 0.000 0.986 158 G HN 1.317 nan 8.290 nan 0.000 0.548 159 G N -0.571 108.177 108.800 -0.086 0.000 2.498 159 G HA2 0.158 4.169 3.960 0.085 0.000 0.219 159 G HA3 0.158 4.169 3.960 0.085 0.000 0.219 159 G C 1.711 176.578 174.900 -0.057 0.000 1.119 159 G CA 1.897 46.942 45.100 -0.091 0.000 0.766 159 G HN 1.172 nan 8.290 nan 0.000 0.552 160 S N -0.593 115.091 115.700 -0.027 0.000 2.605 160 S HA 0.159 4.680 4.470 0.085 0.000 0.217 160 S C 1.140 175.744 174.600 0.006 0.000 0.958 160 S CA 0.660 58.855 58.200 -0.010 0.000 0.919 160 S CB 0.288 63.502 63.200 0.024 0.000 0.780 160 S HN 0.639 nan 8.310 nan 0.000 0.507 161 D N 0.407 120.799 120.400 -0.013 0.000 2.760 161 D HA 0.176 4.867 4.640 0.085 0.000 0.285 161 D C 1.548 177.780 176.300 -0.114 0.000 1.178 161 D CA -0.066 53.935 54.000 0.002 0.000 1.031 161 D CB -0.341 40.471 40.800 0.021 0.000 1.544 161 D HN 0.153 nan 8.370 nan 0.000 0.468 162 L N 0.656 121.817 121.223 -0.104 0.000 2.046 162 L HA 0.132 4.523 4.340 0.085 0.000 0.208 162 L C 2.516 179.333 176.870 -0.089 0.000 1.077 162 L CA 1.536 56.311 54.840 -0.109 0.000 0.747 162 L CB -0.677 41.329 42.059 -0.088 0.000 0.896 162 L HN 0.248 nan 8.230 nan 0.000 0.432 163 G N 0.592 109.376 108.800 -0.028 0.000 2.484 163 G HA2 -0.185 3.826 3.960 0.085 0.000 0.215 163 G HA3 -0.185 3.826 3.960 0.085 0.000 0.215 163 G C -0.709 173.984 174.900 -0.345 0.000 1.219 163 G CA 0.747 45.702 45.100 -0.241 0.000 0.791 163 G HN 0.294 nan 8.290 nan 0.000 0.550 164 P HA -0.091 nan 4.420 nan 0.000 0.216 164 P C 2.094 179.144 177.300 -0.415 0.000 1.153 164 P CA 0.652 63.659 63.100 -0.155 0.000 0.858 164 P CB -0.124 31.646 31.700 0.117 0.000 0.789 165 L N -1.597 119.096 121.223 -0.883 0.000 1.994 165 L HA -0.156 4.235 4.340 0.085 0.000 0.208 165 L C 2.377 178.909 176.870 -0.563 0.000 1.071 165 L CA 1.749 55.845 54.840 -1.241 0.000 0.745 165 L CB -0.606 40.804 42.059 -1.082 0.000 0.892 165 L HN -0.057 nan 8.230 nan 0.000 0.431 166 M N -0.733 118.612 119.600 -0.424 0.000 2.117 166 M HA -0.170 4.361 4.480 0.085 0.000 0.262 166 M C 2.126 178.286 176.300 -0.232 0.000 1.065 166 M CA 1.984 57.097 55.300 -0.311 0.000 1.114 166 M CB -0.467 31.926 32.600 -0.345 0.000 1.361 166 M HN 0.218 nan 8.290 nan 0.000 0.408 167 V N 0.703 120.455 119.914 -0.271 0.000 2.379 167 V HA -0.225 3.946 4.120 0.085 0.000 0.245 167 V C 2.603 178.656 176.094 -0.068 0.000 1.044 167 V CA 2.179 64.372 62.300 -0.177 0.000 1.036 167 V CB -1.495 30.194 31.823 -0.224 0.000 0.664 167 V HN 0.673 nan 8.190 nan 0.000 0.453 168 T N -2.188 112.340 114.554 -0.042 0.000 2.833 168 T HA -0.183 4.218 4.350 0.085 0.000 0.269 168 T C 1.713 176.465 174.700 0.087 0.000 1.054 168 T CA 1.279 63.435 62.100 0.093 0.000 1.135 168 T CB -0.271 68.677 68.868 0.134 0.000 0.869 168 T HN 0.403 nan 8.240 nan 0.000 0.466 169 E N 1.811 122.023 120.200 0.021 0.000 2.072 169 E HA 0.043 4.444 4.350 0.085 0.000 0.191 169 E C 2.633 179.313 176.600 0.133 0.000 0.985 169 E CA 1.353 57.823 56.400 0.117 0.000 0.801 169 E CB -0.701 29.059 29.700 0.099 0.000 0.750 169 E HN 0.690 nan 8.360 nan 0.000 0.452 170 A N 0.693 123.552 122.820 0.065 0.000 1.969 170 A HA -0.048 4.323 4.320 0.085 0.000 0.218 170 A C 1.983 179.531 177.584 -0.060 0.000 1.169 170 A CA 0.771 52.852 52.037 0.073 0.000 0.635 170 A CB -0.233 18.802 19.000 0.058 0.000 0.810 170 A HN 0.165 nan 8.150 nan 0.000 0.445 171 L N -1.056 120.133 121.223 -0.055 0.000 2.872 171 L HA 0.148 4.539 4.340 0.085 0.000 0.245 171 L C 1.671 178.505 176.870 -0.060 0.000 1.211 171 L CA -0.205 54.634 54.840 -0.002 0.000 1.013 171 L CB 0.151 42.211 42.059 0.001 0.000 1.326 171 L HN 0.165 nan 8.230 nan 0.000 0.525 172 K N 1.993 122.242 120.400 -0.252 0.000 2.089 172 K HA -0.154 4.217 4.320 0.085 0.000 0.210 172 K C -0.738 175.702 176.600 -0.267 0.000 1.048 172 K CA 1.896 58.063 56.287 -0.199 0.000 0.926 172 K CB -0.982 31.448 32.500 -0.117 0.000 0.714 172 K HN 0.130 nan 8.250 nan 0.000 0.448 173 P HA -0.114 nan 4.420 nan 0.000 0.225 173 P C 0.144 177.116 177.300 -0.547 0.000 1.148 173 P CA 1.143 63.958 63.100 -0.475 0.000 0.779 173 P CB -0.034 31.255 31.700 -0.685 0.000 0.780 174 Y N -1.107 119.033 120.300 -0.267 0.000 2.461 174 Y HA 0.103 4.704 4.550 0.085 0.000 0.277 174 Y C 1.858 177.647 175.900 -0.185 0.000 1.182 174 Y CA 0.236 58.166 58.100 -0.283 0.000 1.276 174 Y CB -0.428 37.693 38.460 -0.564 0.000 1.087 174 Y HN 0.034 nan 8.280 nan 0.000 0.519 175 S N -1.199 114.403 115.700 -0.163 0.000 2.557 175 S HA 0.155 4.676 4.470 0.085 0.000 0.223 175 S C 0.303 174.776 174.600 -0.212 0.000 0.969 175 S CA -0.620 57.378 58.200 -0.337 0.000 0.927 175 S CB -0.206 62.504 63.200 -0.817 0.000 0.806 175 S HN 0.121 nan 8.310 nan 0.000 0.489 176 K N 1.353 121.689 120.400 -0.106 0.000 2.412 176 K HA 0.405 4.776 4.320 0.085 0.000 0.281 176 K C 1.184 177.764 176.600 -0.034 0.000 1.027 176 K CA 0.823 57.075 56.287 -0.059 0.000 0.989 176 K CB 0.205 32.680 32.500 -0.042 0.000 0.935 176 K HN 0.400 nan 8.250 nan 0.000 0.475 177 G N 1.868 110.651 108.800 -0.027 0.000 2.199 177 G HA2 -0.229 3.782 3.960 0.085 0.000 0.254 177 G HA3 -0.229 3.782 3.960 0.085 0.000 0.254 177 G C 0.403 175.292 174.900 -0.019 0.000 0.982 177 G CA -0.166 44.926 45.100 -0.014 0.000 0.632 177 G HN 0.855 nan 8.290 nan 0.000 0.529 178 G N 0.367 109.141 108.800 -0.043 0.000 2.462 178 G HA2 0.741 4.752 3.960 0.085 0.000 0.319 178 G HA3 0.741 4.752 3.960 0.085 0.000 0.319 178 G C -1.770 173.140 174.900 0.018 0.000 1.171 178 G CA -0.655 44.426 45.100 -0.032 0.000 0.920 178 G HN 0.256 nan 8.290 nan 0.000 0.499 179 P HA 0.205 nan 4.420 nan 0.000 0.274 179 P C -0.160 177.228 177.300 0.147 0.000 1.237 179 P CA -0.415 62.725 63.100 0.067 0.000 0.793 179 P CB 1.074 32.782 31.700 0.014 0.000 0.977 180 R N 0.200 120.765 120.500 0.109 0.000 2.623 180 R HA 0.293 4.684 4.340 0.085 0.000 0.271 180 R C -0.067 176.200 176.300 -0.055 0.000 1.043 180 R CA -0.201 55.926 56.100 0.046 0.000 1.083 180 R CB 0.245 30.577 30.300 0.054 0.000 0.974 180 R HN 0.282 nan 8.270 nan 0.000 0.436 181 V N 4.309 124.021 119.914 -0.337 0.000 2.495 181 V HA 0.470 4.641 4.120 0.085 0.000 0.298 181 V C -1.455 174.330 176.094 -0.514 0.000 1.031 181 V CA -0.622 61.420 62.300 -0.430 0.000 0.871 181 V CB 1.101 32.536 31.823 -0.647 0.000 0.988 181 V HN 0.655 nan 8.190 nan 0.000 0.432 182 W N 5.044 126.048 121.300 -0.494 0.000 2.761 182 W HA 0.716 5.426 4.660 0.083 0.000 0.340 182 W C -1.063 175.068 176.519 -0.647 0.000 1.072 182 W CA -0.753 56.375 57.345 -0.362 0.000 1.215 182 W CB 1.649 30.952 29.460 -0.261 0.000 1.420 182 W HN 0.381 nan 8.180 nan 0.000 0.519 183 F N 1.985 121.980 119.950 0.076 0.000 2.460 183 F HA 0.575 5.151 4.527 0.083 0.000 0.341 183 F C -0.269 175.425 175.800 -0.176 0.000 1.130 183 F CA -1.171 56.813 58.000 -0.027 0.000 0.962 183 F CB 1.256 40.242 39.000 -0.024 0.000 1.171 183 F HN -0.181 nan 8.300 nan 0.000 0.436 184 V N 3.036 122.872 119.914 -0.130 0.000 2.417 184 V HA 0.438 4.609 4.120 0.085 0.000 0.291 184 V C 0.074 176.069 176.094 -0.164 0.000 1.024 184 V CA -0.028 62.013 62.300 -0.432 0.000 0.861 184 V CB 1.453 33.117 31.823 -0.265 0.000 0.985 184 V HN 0.951 nan 8.190 nan 0.000 0.436 185 S N 2.950 118.620 115.700 -0.050 0.000 3.448 185 S HA 0.159 4.680 4.470 0.085 0.000 0.254 185 S C 0.666 175.369 174.600 0.171 0.000 1.102 185 S CA -0.207 58.069 58.200 0.128 0.000 0.797 185 S CB -0.135 63.169 63.200 0.174 0.000 0.891 185 S HN 0.537 nan 8.310 nan 0.000 0.474 186 N N 1.648 120.558 118.700 0.350 0.000 2.454 186 N HA 0.162 4.953 4.740 0.085 0.000 0.254 186 N C 0.749 176.330 175.510 0.119 0.000 1.228 186 N CA -0.066 53.087 53.050 0.171 0.000 0.900 186 N CB 0.865 39.408 38.487 0.093 0.000 1.089 186 N HN 0.323 nan 8.380 nan 0.000 0.449 187 I N 1.817 122.420 120.570 0.056 0.000 2.493 187 I HA -0.122 4.099 4.170 0.085 0.000 0.254 187 I C 0.316 176.457 176.117 0.041 0.000 1.160 187 I CA 0.641 61.962 61.300 0.035 0.000 1.445 187 I CB -0.613 37.396 38.000 0.015 0.000 1.086 187 I HN 0.563 nan 8.210 nan 0.000 0.433 188 D N 0.643 121.067 120.400 0.041 0.000 2.662 188 D HA -0.061 4.630 4.640 0.085 0.000 0.237 188 D C 1.577 177.910 176.300 0.055 0.000 1.154 188 D CA 0.917 54.937 54.000 0.033 0.000 0.861 188 D CB 0.722 41.529 40.800 0.012 0.000 1.146 188 D HN 0.357 nan 8.370 nan 0.000 0.518 189 G N 3.205 112.028 108.800 0.038 0.000 2.479 189 G HA2 -0.270 3.741 3.960 0.085 0.000 0.220 189 G HA3 -0.270 3.741 3.960 0.085 0.000 0.220 189 G C 1.501 176.428 174.900 0.046 0.000 1.115 189 G CA 1.029 46.150 45.100 0.036 0.000 0.757 189 G HN 0.584 nan 8.290 nan 0.000 0.560 190 T N -0.455 114.129 114.554 0.050 0.000 2.737 190 T HA -0.184 4.217 4.350 0.085 0.000 0.269 190 T C 1.877 176.646 174.700 0.116 0.000 1.040 190 T CA 1.532 63.667 62.100 0.058 0.000 1.142 190 T CB -0.356 68.532 68.868 0.034 0.000 0.861 190 T HN 0.606 nan 8.240 nan 0.000 0.456 191 H N -0.388 118.688 119.070 0.011 0.000 2.270 191 H HA 0.041 4.646 4.556 0.083 0.000 0.299 191 H C 2.438 177.766 175.328 0.000 0.000 1.077 191 H CA 1.282 57.344 56.048 0.022 0.000 1.294 191 H CB -0.104 29.675 29.762 0.028 0.000 1.371 191 H HN 0.249 nan 8.280 nan 0.000 0.491 192 I N 0.350 120.951 120.570 0.051 0.000 2.315 192 I HA -0.198 4.023 4.170 0.085 0.000 0.248 192 I C 2.499 178.548 176.117 -0.113 0.000 1.117 192 I CA 1.048 62.300 61.300 -0.079 0.000 1.404 192 I CB -0.170 37.776 38.000 -0.089 0.000 1.071 192 I HN 0.333 nan 8.210 nan 0.000 0.419 193 A N 1.649 124.439 122.820 -0.050 0.000 1.877 193 A HA -0.279 4.092 4.320 0.085 0.000 0.216 193 A C 2.244 179.793 177.584 -0.059 0.000 1.186 193 A CA 2.214 54.215 52.037 -0.060 0.000 0.620 193 A CB -0.664 18.331 19.000 -0.009 0.000 0.822 193 A HN 0.606 nan 8.150 nan 0.000 0.443 194 K N -1.207 119.193 120.400 -0.001 0.000 2.217 194 K HA -0.025 4.346 4.320 0.085 0.000 0.202 194 K C 1.630 178.219 176.600 -0.019 0.000 1.051 194 K CA 1.775 58.076 56.287 0.025 0.000 0.952 194 K CB -0.630 31.922 32.500 0.087 0.000 0.736 194 K HN 0.255 nan 8.250 nan 0.000 0.453 195 T N 1.862 116.367 114.554 -0.081 0.000 2.732 195 T HA 0.016 4.417 4.350 0.085 0.000 0.261 195 T C 1.727 176.124 174.700 -0.506 0.000 1.040 195 T CA 1.243 63.174 62.100 -0.281 0.000 1.145 195 T CB -0.207 68.523 68.868 -0.230 0.000 0.866 195 T HN 0.118 nan 8.240 nan 0.000 0.427 196 L N 0.965 121.908 121.223 -0.466 0.000 2.191 196 L HA -0.036 4.355 4.340 0.085 0.000 0.212 196 L C 2.979 179.671 176.870 -0.297 0.000 1.103 196 L CA 0.880 55.324 54.840 -0.661 0.000 0.769 196 L CB -0.689 40.745 42.059 -1.041 0.000 0.908 196 L HN 0.243 nan 8.230 nan 0.000 0.438 197 A N -1.029 121.694 122.820 -0.161 0.000 2.070 197 A HA -0.144 4.227 4.320 0.085 0.000 0.220 197 A C 2.281 179.862 177.584 -0.004 0.000 1.159 197 A CA 1.783 53.809 52.037 -0.018 0.000 0.656 197 A CB -0.293 18.709 19.000 0.003 0.000 0.800 197 A HN 0.345 nan 8.150 nan 0.000 0.453 198 S N -1.017 114.619 115.700 -0.106 0.000 2.572 198 S HA 0.469 4.990 4.470 0.085 0.000 0.228 198 S C 0.074 174.607 174.600 -0.110 0.000 0.963 198 S CA -0.213 57.947 58.200 -0.068 0.000 0.939 198 S CB -0.223 62.964 63.200 -0.021 0.000 0.804 198 S HN 0.389 nan 8.310 nan 0.000 0.480 199 L N 0.297 121.468 121.223 -0.086 0.000 2.333 199 L HA 0.609 5.000 4.340 0.085 0.000 0.263 199 L C -0.118 176.917 176.870 0.275 0.000 1.014 199 L CA -0.664 54.175 54.840 -0.002 0.000 0.820 199 L CB 1.967 43.915 42.059 -0.185 0.000 1.352 199 L HN -0.041 nan 8.230 nan 0.000 0.421 200 S N 0.342 116.194 115.700 0.253 0.000 2.454 200 S HA 0.464 4.985 4.470 0.085 0.000 0.306 200 S C -2.053 172.733 174.600 0.310 0.000 1.100 200 S CA -1.545 56.800 58.200 0.242 0.000 1.087 200 S CB 1.599 64.879 63.200 0.133 0.000 1.019 200 S HN 0.333 nan 8.310 nan 0.000 0.480 201 P HA -0.060 nan 4.420 nan 0.000 0.221 201 P C 0.662 178.177 177.300 0.358 0.000 1.145 201 P CA 1.044 64.225 63.100 0.135 0.000 0.795 201 P CB 0.116 31.593 31.700 -0.372 0.000 0.775 202 E N -1.109 119.247 120.200 0.261 0.000 2.208 202 E HA -0.072 4.329 4.350 0.085 0.000 0.193 202 E C 1.012 177.828 176.600 0.359 0.000 0.988 202 E CA 1.593 58.114 56.400 0.202 0.000 0.828 202 E CB -0.362 29.308 29.700 -0.049 0.000 0.763 202 E HN 0.377 nan 8.360 nan 0.000 0.478 203 T N -2.653 112.080 114.554 0.298 0.000 3.170 203 T HA 0.249 4.650 4.350 0.085 0.000 0.288 203 T C 0.264 175.073 174.700 0.182 0.000 0.992 203 T CA -0.529 61.707 62.100 0.226 0.000 0.909 203 T CB 0.697 69.644 68.868 0.132 0.000 1.133 203 T HN -0.207 nan 8.240 nan 0.000 0.530 204 S N 1.906 117.751 115.700 0.241 0.000 2.451 204 S HA 0.723 5.244 4.470 0.085 0.000 0.301 204 S C -0.979 173.593 174.600 -0.046 0.000 1.116 204 S CA -0.747 57.447 58.200 -0.011 0.000 1.093 204 S CB 1.602 64.739 63.200 -0.105 0.000 1.017 204 S HN 0.468 nan 8.310 nan 0.000 0.482 205 L N 4.095 125.145 121.223 -0.289 0.000 2.305 205 L HA 0.652 5.043 4.340 0.085 0.000 0.284 205 L C -1.638 174.915 176.870 -0.530 0.000 1.013 205 L CA -0.319 54.349 54.840 -0.287 0.000 0.819 205 L CB 0.234 42.175 42.059 -0.195 0.000 1.227 205 L HN 0.497 nan 8.230 nan 0.000 0.417 206 F N 5.670 125.377 119.950 -0.405 0.000 2.404 206 F HA 0.521 5.099 4.527 0.084 0.000 0.339 206 F C 0.207 175.857 175.800 -0.251 0.000 1.105 206 F CA -0.295 57.444 58.000 -0.435 0.000 1.087 206 F CB 1.173 39.684 39.000 -0.816 0.000 1.143 206 F HN 0.265 nan 8.300 nan 0.000 0.491 207 I N 5.244 125.808 120.570 -0.010 0.000 2.382 207 I HA 0.258 4.479 4.170 0.085 0.000 0.285 207 I C -0.834 175.310 176.117 0.045 0.000 1.007 207 I CA -0.580 60.716 61.300 -0.008 0.000 1.142 207 I CB 0.974 38.910 38.000 -0.106 0.000 1.289 207 I HN 0.305 nan 8.210 nan 0.000 0.453 208 I N 5.931 126.572 120.570 0.118 0.000 2.291 208 I HA 0.361 4.582 4.170 0.085 0.000 0.292 208 I C 0.634 176.830 176.117 0.132 0.000 1.064 208 I CA -0.325 61.022 61.300 0.077 0.000 1.269 208 I CB 0.706 38.733 38.000 0.045 0.000 1.418 208 I HN 0.509 nan 8.210 nan 0.000 0.485 209 A N 4.953 127.801 122.820 0.046 0.000 2.256 209 A HA 0.665 5.036 4.320 0.085 0.000 0.317 209 A C 0.095 177.724 177.584 0.074 0.000 1.318 209 A CA -0.389 51.700 52.037 0.088 0.000 0.894 209 A CB 0.810 19.831 19.000 0.035 0.000 1.165 209 A HN 0.642 nan 8.150 nan 0.000 0.525 210 S N 2.076 117.891 115.700 0.191 0.000 2.616 210 S HA 0.235 4.756 4.470 0.085 0.000 0.276 210 S C 0.562 175.306 174.600 0.240 0.000 1.159 210 S CA -0.458 57.826 58.200 0.139 0.000 1.000 210 S CB 0.989 64.141 63.200 -0.081 0.000 1.117 210 S HN 0.807 nan 8.310 nan 0.000 0.464 211 K N 2.225 122.763 120.400 0.230 0.000 2.020 211 K HA -0.132 4.239 4.320 0.085 0.000 0.212 211 K C 1.802 178.356 176.600 -0.076 0.000 1.050 211 K CA 2.573 58.885 56.287 0.041 0.000 0.929 211 K CB -0.440 32.137 32.500 0.128 0.000 0.714 211 K HN 0.781 nan 8.250 nan 0.000 0.443 212 T N -2.639 111.922 114.554 0.012 0.000 3.014 212 T HA -0.045 4.356 4.350 0.085 0.000 0.263 212 T C 0.959 175.730 174.700 0.118 0.000 1.078 212 T CA 0.558 62.669 62.100 0.019 0.000 1.135 212 T CB -0.361 68.516 68.868 0.014 0.000 0.895 212 T HN 0.366 nan 8.240 nan 0.000 0.480 213 F N 2.229 122.135 119.950 -0.074 0.000 3.093 213 F HA -0.288 4.290 4.527 0.084 0.000 0.287 213 F C 1.004 176.770 175.800 -0.057 0.000 0.882 213 F CA 1.042 58.995 58.000 -0.079 0.000 1.063 213 F CB -1.606 37.340 39.000 -0.089 0.000 1.097 213 F HN 0.530 nan 8.300 nan 0.000 0.604 214 T N -5.006 109.537 114.554 -0.019 0.000 3.087 214 T HA 0.176 4.577 4.350 0.085 0.000 0.283 214 T C 0.502 175.170 174.700 -0.053 0.000 0.956 214 T CA 0.490 62.577 62.100 -0.022 0.000 0.894 214 T CB 0.166 69.048 68.868 0.025 0.000 1.160 214 T HN 0.085 nan 8.240 nan 0.000 0.532 215 T N 3.107 117.611 114.554 -0.083 0.000 2.867 215 T HA 0.087 4.488 4.350 0.085 0.000 0.297 215 T C 1.261 175.912 174.700 -0.081 0.000 0.989 215 T CA 0.038 62.096 62.100 -0.069 0.000 1.159 215 T CB 1.417 70.241 68.868 -0.073 0.000 0.928 215 T HN 0.402 nan 8.240 nan 0.000 0.538 216 Q N 2.553 122.326 119.800 -0.046 0.000 2.061 216 Q HA -0.203 4.188 4.340 0.085 0.000 0.204 216 Q C 1.734 177.705 176.000 -0.047 0.000 0.984 216 Q CA 1.857 57.638 55.803 -0.038 0.000 0.846 216 Q CB 0.065 28.794 28.738 -0.015 0.000 0.902 216 Q HN 0.732 nan 8.270 nan 0.000 0.421 217 E N -0.466 119.709 120.200 -0.041 0.000 2.058 217 E HA -0.158 4.243 4.350 0.085 0.000 0.194 217 E C 2.013 178.575 176.600 -0.064 0.000 0.997 217 E CA 1.979 58.358 56.400 -0.035 0.000 0.801 217 E CB -0.212 29.477 29.700 -0.018 0.000 0.746 217 E HN 0.323 nan 8.360 nan 0.000 0.450 218 T N 0.948 115.440 114.554 -0.103 0.000 2.737 218 T HA -0.074 4.327 4.350 0.085 0.000 0.265 218 T C 1.724 176.280 174.700 -0.240 0.000 1.038 218 T CA 0.809 62.810 62.100 -0.166 0.000 1.144 218 T CB -0.081 68.664 68.868 -0.204 0.000 0.866 218 T HN 0.030 nan 8.240 nan 0.000 0.434 219 I N 1.822 122.237 120.570 -0.259 0.000 2.315 219 I HA -0.106 4.115 4.170 0.085 0.000 0.248 219 I C 2.587 178.648 176.117 -0.094 0.000 1.117 219 I CA 1.400 62.542 61.300 -0.264 0.000 1.404 219 I CB -1.854 36.023 38.000 -0.204 0.000 1.071 219 I HN 0.262 nan 8.210 nan 0.000 0.419 220 T N 1.375 115.894 114.554 -0.057 0.000 2.708 220 T HA -0.131 4.270 4.350 0.085 0.000 0.266 220 T C 1.796 176.491 174.700 -0.009 0.000 1.037 220 T CA 1.345 63.438 62.100 -0.012 0.000 1.146 220 T CB -0.248 68.615 68.868 -0.010 0.000 0.865 220 T HN 0.256 nan 8.240 nan 0.000 0.435 221 N N 1.402 120.080 118.700 -0.036 0.000 2.104 221 N HA -0.055 4.736 4.740 0.085 0.000 0.190 221 N C 2.118 177.610 175.510 -0.029 0.000 1.024 221 N CA 1.442 54.469 53.050 -0.038 0.000 0.853 221 N CB -0.558 37.898 38.487 -0.051 0.000 1.008 221 N HN 0.435 nan 8.380 nan 0.000 0.424 222 A N 1.273 124.064 122.820 -0.048 0.000 1.902 222 A HA -0.134 4.237 4.320 0.085 0.000 0.217 222 A C 2.096 179.825 177.584 0.242 0.000 1.181 222 A CA 1.348 53.397 52.037 0.020 0.000 0.623 222 A CB -0.462 18.345 19.000 -0.321 0.000 0.818 222 A HN 0.349 nan 8.150 nan 0.000 0.443 223 E N -0.894 119.447 120.200 0.235 0.000 2.106 223 E HA -0.122 4.279 4.350 0.085 0.000 0.192 223 E C 2.049 178.699 176.600 0.083 0.000 0.984 223 E CA 1.509 58.026 56.400 0.195 0.000 0.806 223 E CB -0.294 29.495 29.700 0.149 0.000 0.750 223 E HN 0.588 nan 8.360 nan 0.000 0.458 224 T N 0.930 115.518 114.554 0.057 0.000 2.746 224 T HA -0.158 4.243 4.350 0.085 0.000 0.267 224 T C 1.999 176.733 174.700 0.057 0.000 1.039 224 T CA 1.252 63.377 62.100 0.042 0.000 1.142 224 T CB -0.206 68.667 68.868 0.008 0.000 0.866 224 T HN 0.246 nan 8.240 nan 0.000 0.444 225 A N 1.412 124.228 122.820 -0.007 0.000 1.902 225 A HA -0.114 4.257 4.320 0.085 0.000 0.217 225 A C 2.216 179.908 177.584 0.179 0.000 1.181 225 A CA 1.957 53.929 52.037 -0.109 0.000 0.623 225 A CB -0.513 18.151 19.000 -0.560 0.000 0.818 225 A HN 0.471 nan 8.150 nan 0.000 0.443 226 K N -0.320 120.164 120.400 0.140 0.000 2.097 226 K HA -0.183 4.188 4.320 0.085 0.000 0.205 226 K C 2.091 178.748 176.600 0.094 0.000 1.050 226 K CA 1.574 57.855 56.287 -0.011 0.000 0.938 226 K CB -0.143 32.143 32.500 -0.357 0.000 0.718 226 K HN 0.648 nan 8.250 nan 0.000 0.442 227 E N -0.468 119.783 120.200 0.084 0.000 2.077 227 E HA -0.232 4.169 4.350 0.085 0.000 0.193 227 E C 1.782 178.463 176.600 0.135 0.000 0.989 227 E CA 1.354 57.796 56.400 0.070 0.000 0.800 227 E CB -0.263 29.471 29.700 0.056 0.000 0.746 227 E HN 0.499 nan 8.360 nan 0.000 0.452 228 W N 0.504 121.814 121.300 0.017 0.000 2.335 228 W HA -0.255 4.457 4.660 0.086 0.000 0.311 228 W C 1.929 178.484 176.519 0.060 0.000 1.213 228 W CA 1.939 59.304 57.345 0.034 0.000 1.274 228 W CB -0.615 28.874 29.460 0.049 0.000 1.148 228 W HN 0.192 nan 8.180 nan 0.000 0.498 229 F N 0.760 120.789 119.950 0.131 0.000 2.102 229 F HA -0.173 4.405 4.527 0.086 0.000 0.298 229 F C 2.046 177.698 175.800 -0.246 0.000 1.105 229 F CA 2.195 60.140 58.000 -0.091 0.000 1.239 229 F CB -0.777 38.388 39.000 0.274 0.000 0.991 229 F HN -0.162 nan 8.300 nan 0.000 0.474 230 L N -0.117 120.985 121.223 -0.202 0.000 2.217 230 L HA -0.142 4.249 4.340 0.085 0.000 0.211 230 L C 2.254 178.922 176.870 -0.338 0.000 1.107 230 L CA 1.107 55.751 54.840 -0.326 0.000 0.783 230 L CB -0.605 41.378 42.059 -0.127 0.000 0.919 230 L HN 0.136 nan 8.230 nan 0.000 0.442 231 E N 0.136 120.173 120.200 -0.271 0.000 2.160 231 E HA -0.211 4.190 4.350 0.085 0.000 0.195 231 E C 2.139 178.552 176.600 -0.310 0.000 0.991 231 E CA 1.457 57.715 56.400 -0.237 0.000 0.810 231 E CB 0.014 29.610 29.700 -0.174 0.000 0.742 231 E HN 0.473 nan 8.360 nan 0.000 0.466 232 A N 0.023 122.562 122.820 -0.469 0.000 1.887 232 A HA 0.221 4.592 4.320 0.085 0.000 0.212 232 A C 2.241 179.535 177.584 -0.485 0.000 1.198 232 A CA 1.148 52.921 52.037 -0.439 0.000 0.628 232 A CB -0.502 18.196 19.000 -0.503 0.000 0.847 232 A HN 0.298 nan 8.150 nan 0.000 0.449 233 A N -0.851 121.412 122.820 -0.928 0.000 1.930 233 A HA 0.130 4.501 4.320 0.085 0.000 0.215 233 A C 1.223 178.478 177.584 -0.548 0.000 1.176 233 A CA 1.297 52.628 52.037 -1.177 0.000 0.632 233 A CB -0.357 17.405 19.000 -2.063 0.000 0.819 233 A HN 0.482 nan 8.150 nan 0.000 0.445 234 K N -0.610 119.532 120.400 -0.429 0.000 3.069 234 K HA -0.195 4.176 4.320 0.085 0.000 0.267 234 K C -0.843 175.655 176.600 -0.171 0.000 1.082 234 K CA 0.974 57.120 56.287 -0.236 0.000 0.782 234 K CB -1.425 30.976 32.500 -0.165 0.000 1.230 234 K HN 0.586 nan 8.250 nan 0.000 0.488 235 D N -1.010 119.277 120.400 -0.189 0.000 2.613 235 D HA 0.145 4.836 4.640 0.085 0.000 0.230 235 D C -1.901 174.376 176.300 -0.038 0.000 1.365 235 D CA -1.854 52.092 54.000 -0.091 0.000 0.976 235 D CB 1.509 42.274 40.800 -0.058 0.000 1.415 235 D HN -0.201 nan 8.370 nan 0.000 0.589 236 P HA -0.127 nan 4.420 nan 0.000 0.220 236 P C 1.204 178.530 177.300 0.043 0.000 1.148 236 P CA 0.760 63.858 63.100 -0.004 0.000 0.803 236 P CB 0.204 31.882 31.700 -0.036 0.000 0.782 237 S N 0.041 115.771 115.700 0.051 0.000 2.447 237 S HA -0.014 4.507 4.470 0.085 0.000 0.233 237 S C 2.130 176.821 174.600 0.151 0.000 1.006 237 S CA 0.860 59.107 58.200 0.078 0.000 0.957 237 S CB -1.143 62.091 63.200 0.057 0.000 0.773 237 S HN 0.139 nan 8.310 nan 0.000 0.507 238 A N 1.263 124.207 122.820 0.207 0.000 2.067 238 A HA 0.178 4.549 4.320 0.085 0.000 0.219 238 A C 2.240 180.127 177.584 0.505 0.000 1.158 238 A CA 1.107 53.374 52.037 0.384 0.000 0.661 238 A CB -0.875 18.322 19.000 0.328 0.000 0.801 238 A HN 0.456 nan 8.150 nan 0.000 0.452 239 V N -0.045 120.085 119.914 0.359 0.000 2.392 239 V HA -0.303 3.868 4.120 0.085 0.000 0.249 239 V C 2.954 179.234 176.094 0.310 0.000 1.059 239 V CA 1.875 64.311 62.300 0.226 0.000 1.051 239 V CB -1.134 30.694 31.823 0.008 0.000 0.658 239 V HN 0.604 nan 8.190 nan 0.000 0.455 240 A N -0.593 122.382 122.820 0.259 0.000 2.125 240 A HA -0.183 4.188 4.320 0.085 0.000 0.219 240 A C 2.170 179.974 177.584 0.367 0.000 1.156 240 A CA 1.502 53.701 52.037 0.269 0.000 0.671 240 A CB -0.348 18.757 19.000 0.174 0.000 0.794 240 A HN 0.603 nan 8.150 nan 0.000 0.459 241 K N -1.594 119.028 120.400 0.369 0.000 2.393 241 K HA 0.109 4.480 4.320 0.085 0.000 0.193 241 K C 0.608 177.367 176.600 0.265 0.000 1.026 241 K CA 0.513 57.002 56.287 0.336 0.000 1.064 241 K CB 0.152 32.756 32.500 0.173 0.000 0.833 241 K HN 0.600 nan 8.250 nan 0.000 0.521 242 H N -1.635 117.651 119.070 0.360 0.000 3.535 242 H HA 0.198 4.804 4.556 0.084 0.000 0.260 242 H C -0.701 174.600 175.328 -0.044 0.000 1.173 242 H CA -0.007 56.113 56.048 0.121 0.000 1.168 242 H CB 0.780 30.403 29.762 -0.232 0.000 1.568 242 H HN -0.054 nan 8.280 nan 0.000 0.602 243 F N 1.855 121.941 119.950 0.226 0.000 2.539 243 F HA 0.365 4.942 4.527 0.083 0.000 0.318 243 F C 0.075 175.987 175.800 0.187 0.000 1.135 243 F CA -1.167 56.969 58.000 0.226 0.000 0.915 243 F CB 2.104 41.237 39.000 0.223 0.000 1.176 243 F HN -0.233 nan 8.300 nan 0.000 0.440 244 V N 0.329 120.400 119.914 0.261 0.000 3.074 244 V HA 1.022 5.193 4.120 0.085 0.000 0.314 244 V C -0.912 175.303 176.094 0.201 0.000 1.117 244 V CA -1.048 61.357 62.300 0.175 0.000 1.014 244 V CB 1.591 33.425 31.823 0.018 0.000 1.057 244 V HN 0.914 nan 8.190 nan 0.000 0.438 245 A N 3.029 125.956 122.820 0.178 0.000 2.386 245 A HA 0.904 5.275 4.320 0.085 0.000 0.311 245 A C -0.917 176.772 177.584 0.174 0.000 1.068 245 A CA -0.788 51.353 52.037 0.173 0.000 0.743 245 A CB 1.438 20.420 19.000 -0.030 0.000 1.258 245 A HN 1.088 nan 8.150 nan 0.000 0.429 246 L N 1.856 123.202 121.223 0.206 0.000 2.318 246 L HA 0.747 5.138 4.340 0.085 0.000 0.277 246 L C 0.078 177.153 176.870 0.341 0.000 1.008 246 L CA -0.256 54.727 54.840 0.238 0.000 0.846 246 L CB 1.195 43.340 42.059 0.143 0.000 1.220 246 L HN 0.650 nan 8.230 nan 0.000 0.423 247 S N -0.007 115.791 115.700 0.164 0.000 2.611 247 S HA 0.426 4.947 4.470 0.085 0.000 0.268 247 S C 0.435 174.673 174.600 -0.603 0.000 1.156 247 S CA 0.191 58.304 58.200 -0.145 0.000 0.817 247 S CB 1.863 64.983 63.200 -0.134 0.000 1.122 247 S HN 0.719 nan 8.310 nan 0.000 0.466 248 T N -0.551 113.571 114.554 -0.720 0.000 3.040 248 T HA 0.289 4.690 4.350 0.085 0.000 0.250 248 T C 0.274 174.758 174.700 -0.361 0.000 1.058 248 T CA 0.073 61.787 62.100 -0.644 0.000 0.988 248 T CB -0.246 68.225 68.868 -0.662 0.000 0.993 248 T HN 0.313 nan 8.240 nan 0.000 0.519 249 N N 1.756 120.286 118.700 -0.282 0.000 2.955 249 N HA 0.267 5.058 4.740 0.085 0.000 0.242 249 N C 0.771 176.145 175.510 -0.226 0.000 1.123 249 N CA -0.055 52.883 53.050 -0.187 0.000 0.949 249 N CB 0.947 39.384 38.487 -0.083 0.000 1.214 249 N HN 0.166 nan 8.380 nan 0.000 0.504 250 T N 0.699 115.134 114.554 -0.198 0.000 2.720 250 T HA -0.153 4.248 4.350 0.085 0.000 0.268 250 T C 1.819 176.431 174.700 -0.147 0.000 1.037 250 T CA 1.748 63.737 62.100 -0.186 0.000 1.144 250 T CB 0.008 68.795 68.868 -0.134 0.000 0.864 250 T HN 0.569 nan 8.240 nan 0.000 0.444 251 A N 1.749 124.511 122.820 -0.096 0.000 1.902 251 A HA -0.125 4.246 4.320 0.085 0.000 0.217 251 A C 2.328 179.891 177.584 -0.036 0.000 1.181 251 A CA 1.286 53.292 52.037 -0.053 0.000 0.623 251 A CB -0.292 18.692 19.000 -0.027 0.000 0.818 251 A HN 0.232 nan 8.150 nan 0.000 0.443 252 K N -0.344 120.037 120.400 -0.033 0.000 2.155 252 K HA 0.024 4.395 4.320 0.085 0.000 0.203 252 K C 1.995 178.608 176.600 0.021 0.000 1.052 252 K CA 1.027 57.351 56.287 0.063 0.000 0.948 252 K CB -0.605 31.991 32.500 0.161 0.000 0.728 252 K HN 0.352 nan 8.250 nan 0.000 0.448 253 V N 1.786 121.489 119.914 -0.353 0.000 2.295 253 V HA -0.246 3.925 4.120 0.085 0.000 0.246 253 V C 2.546 178.571 176.094 -0.116 0.000 1.049 253 V CA 1.731 63.679 62.300 -0.587 0.000 1.024 253 V CB -0.365 31.020 31.823 -0.731 0.000 0.648 253 V HN 0.341 nan 8.190 nan 0.000 0.447 254 K N -0.195 120.152 120.400 -0.088 0.000 2.057 254 K HA -0.255 4.116 4.320 0.085 0.000 0.207 254 K C 2.263 178.879 176.600 0.026 0.000 1.049 254 K CA 1.938 58.210 56.287 -0.024 0.000 0.931 254 K CB -0.164 32.313 32.500 -0.038 0.000 0.714 254 K HN 0.543 nan 8.250 nan 0.000 0.440 255 E N -0.395 119.836 120.200 0.053 0.000 2.110 255 E HA -0.214 4.187 4.350 0.085 0.000 0.193 255 E C 1.766 178.439 176.600 0.121 0.000 0.988 255 E CA 1.060 57.505 56.400 0.076 0.000 0.804 255 E CB -0.137 29.617 29.700 0.090 0.000 0.745 255 E HN 0.371 nan 8.360 nan 0.000 0.458 256 F N -0.159 119.831 119.950 0.067 0.000 2.293 256 F HA -0.003 4.577 4.527 0.089 0.000 0.300 256 F C 1.261 177.070 175.800 0.014 0.000 1.086 256 F CA 1.584 59.639 58.000 0.092 0.000 1.375 256 F CB 0.367 39.541 39.000 0.289 0.000 1.045 256 F HN 0.152 nan 8.300 nan 0.000 0.516 257 G N 1.176 109.977 108.800 0.000 0.000 2.141 257 G HA2 -0.189 3.822 3.960 0.085 0.000 0.164 257 G HA3 -0.189 3.822 3.960 0.085 0.000 0.164 257 G C -0.094 174.802 174.900 -0.007 0.000 1.009 257 G CA -0.092 44.948 45.100 -0.101 0.000 0.677 257 G HN 0.314 nan 8.290 nan 0.000 0.508 258 I N 1.036 121.678 120.570 0.120 0.000 2.353 258 I HA 0.275 4.496 4.170 0.085 0.000 0.293 258 I C 0.245 176.392 176.117 0.050 0.000 0.992 258 I CA -0.799 60.582 61.300 0.134 0.000 1.268 258 I CB 1.067 39.199 38.000 0.219 0.000 1.387 258 I HN -0.038 nan 8.210 nan 0.000 0.478 259 D N 7.996 128.431 120.400 0.058 0.000 2.506 259 D HA 0.000 4.691 4.640 0.085 0.000 0.234 259 D C -1.514 174.772 176.300 -0.023 0.000 1.143 259 D CA -1.101 52.914 54.000 0.024 0.000 0.871 259 D CB 1.048 41.881 40.800 0.055 0.000 1.190 259 D HN 0.242 nan 8.370 nan 0.000 0.459 260 P HA -0.116 nan 4.420 nan 0.000 0.218 260 P C 0.893 178.122 177.300 -0.119 0.000 1.149 260 P CA 1.104 64.153 63.100 -0.084 0.000 0.817 260 P CB 0.224 31.886 31.700 -0.064 0.000 0.785 261 Q N -1.352 118.394 119.800 -0.089 0.000 2.488 261 Q HA -0.023 4.368 4.340 0.085 0.000 0.211 261 Q C 0.663 176.547 176.000 -0.193 0.000 0.967 261 Q CA 0.563 56.294 55.803 -0.120 0.000 0.926 261 Q CB -0.338 28.378 28.738 -0.038 0.000 0.992 261 Q HN 0.229 nan 8.270 nan 0.000 0.506 262 N N -0.305 118.310 118.700 -0.142 0.000 2.235 262 N HA 0.116 4.907 4.740 0.085 0.000 0.209 262 N C -0.604 174.788 175.510 -0.197 0.000 1.122 262 N CA 0.159 53.122 53.050 -0.144 0.000 0.845 262 N CB 0.503 39.024 38.487 0.058 0.000 1.004 262 N HN 0.208 nan 8.380 nan 0.000 0.499 263 M N 0.655 120.072 119.600 -0.305 0.000 2.205 263 M HA 0.360 4.891 4.480 0.085 0.000 0.344 263 M C -1.372 174.687 176.300 -0.402 0.000 1.085 263 M CA -0.598 54.558 55.300 -0.240 0.000 1.001 263 M CB 0.615 33.089 32.600 -0.211 0.000 1.626 263 M HN -0.176 nan 8.290 nan 0.000 0.442 264 F N 3.507 123.371 119.950 -0.144 0.000 2.361 264 F HA 0.370 4.946 4.527 0.083 0.000 0.364 264 F C 0.082 175.820 175.800 -0.104 0.000 1.117 264 F CA -0.593 57.339 58.000 -0.113 0.000 1.071 264 F CB 0.838 39.770 39.000 -0.113 0.000 1.188 264 F HN 0.534 nan 8.300 nan 0.000 0.464 265 E N 3.948 124.102 120.200 -0.077 0.000 2.343 265 E HA 0.493 4.894 4.350 0.085 0.000 0.269 265 E C -0.570 175.697 176.600 -0.555 0.000 1.047 265 E CA -0.419 55.788 56.400 -0.322 0.000 0.874 265 E CB 1.238 30.700 29.700 -0.396 0.000 1.033 265 E HN 0.543 nan 8.360 nan 0.000 0.409 266 F N -0.980 118.385 119.950 -0.976 0.000 2.876 266 F HA 0.723 5.298 4.527 0.080 0.000 0.358 266 F C -0.875 174.042 175.800 -1.471 0.000 1.209 266 F CA -1.136 55.979 58.000 -1.475 0.000 1.051 266 F CB 1.251 39.911 39.000 -0.566 0.000 1.474 266 F HN 0.291 nan 8.300 nan 0.000 0.521 267 W N 0.867 121.914 121.300 -0.422 0.000 2.975 267 W HA 0.193 4.904 4.660 0.085 0.000 0.342 267 W C 0.021 176.144 176.519 -0.660 0.000 1.168 267 W CA -0.330 56.562 57.345 -0.755 0.000 1.141 267 W CB 1.309 29.932 29.460 -1.395 0.000 1.445 267 W HN 0.706 nan 8.180 nan 0.000 0.560 268 D N -0.607 119.617 120.400 -0.294 0.000 2.263 268 D HA -0.203 4.488 4.640 0.085 0.000 0.208 268 D C 1.484 177.809 176.300 0.041 0.000 0.971 268 D CA 1.250 55.188 54.000 -0.103 0.000 0.867 268 D CB -0.577 40.220 40.800 -0.005 0.000 0.929 268 D HN 0.536 nan 8.370 nan 0.000 0.492 269 W N 0.648 122.070 121.300 0.204 0.000 3.180 269 W HA 0.342 5.054 4.660 0.087 0.000 0.254 269 W C -0.571 176.068 176.519 0.200 0.000 1.318 269 W CA -0.633 56.797 57.345 0.142 0.000 1.608 269 W CB -0.431 29.068 29.460 0.065 0.000 1.124 269 W HN -0.258 nan 8.180 nan 0.000 0.694 270 V N 2.698 122.804 119.914 0.320 0.000 2.320 270 V HA 0.420 4.591 4.120 0.085 0.000 0.265 270 V C 1.052 177.382 176.094 0.392 0.000 1.048 270 V CA -0.641 61.918 62.300 0.433 0.000 0.865 270 V CB 0.223 32.320 31.823 0.456 0.000 1.043 270 V HN 0.137 nan 8.190 nan 0.000 0.474 271 G N 3.347 112.402 108.800 0.426 0.000 2.432 271 G HA2 0.361 4.372 3.960 0.085 0.000 0.239 271 G HA3 0.361 4.372 3.960 0.085 0.000 0.239 271 G C 1.135 176.233 174.900 0.330 0.000 1.291 271 G CA 0.203 45.550 45.100 0.412 0.000 0.863 271 G HN 0.876 nan 8.290 nan 0.000 0.560 272 G N 1.881 110.806 108.800 0.209 0.000 2.476 272 G HA2 -0.273 3.738 3.960 0.085 0.000 0.218 272 G HA3 -0.273 3.738 3.960 0.085 0.000 0.218 272 G C 1.666 176.565 174.900 -0.002 0.000 1.164 272 G CA 0.907 46.072 45.100 0.109 0.000 0.768 272 G HN 0.791 nan 8.290 nan 0.000 0.560 273 R N -0.808 119.634 120.500 -0.097 0.000 2.328 273 R HA 0.139 4.530 4.340 0.085 0.000 0.200 273 R C 0.327 176.302 176.300 -0.542 0.000 0.983 273 R CA 0.480 56.351 56.100 -0.381 0.000 1.062 273 R CB -0.308 29.681 30.300 -0.518 0.000 0.956 273 R HN 0.473 nan 8.270 nan 0.000 0.479 274 Y N 0.461 120.784 120.300 0.038 0.000 2.715 274 Y HA 0.186 4.784 4.550 0.081 0.000 0.255 274 Y C 1.329 177.380 175.900 0.251 0.000 1.139 274 Y CA -0.330 57.836 58.100 0.109 0.000 1.151 274 Y CB 1.274 39.663 38.460 -0.119 0.000 1.201 274 Y HN 0.204 nan 8.280 nan 0.000 0.556 275 S N -0.691 115.108 115.700 0.166 0.000 2.524 275 S HA -0.031 4.490 4.470 0.085 0.000 0.215 275 S C 1.639 176.176 174.600 -0.106 0.000 0.986 275 S CA 0.082 58.308 58.200 0.043 0.000 0.911 275 S CB -0.505 62.620 63.200 -0.125 0.000 0.805 275 S HN 0.448 nan 8.310 nan 0.000 0.501 276 L N -1.310 119.756 121.223 -0.263 0.000 2.265 276 L HA 0.271 4.662 4.340 0.085 0.000 0.215 276 L C 1.797 178.515 176.870 -0.253 0.000 1.117 276 L CA 0.950 55.563 54.840 -0.379 0.000 0.782 276 L CB -1.535 40.175 42.059 -0.582 0.000 0.914 276 L HN 0.366 nan 8.230 nan 0.000 0.441 277 W N 0.791 122.168 121.300 0.128 0.000 2.800 277 W HA 0.196 4.905 4.660 0.082 0.000 0.249 277 W C 1.851 178.527 176.519 0.263 0.000 1.294 277 W CA 0.367 57.801 57.345 0.149 0.000 1.402 277 W CB -0.713 28.812 29.460 0.109 0.000 1.126 277 W HN 0.368 nan 8.180 nan 0.000 0.652 278 S N 0.319 116.213 115.700 0.324 0.000 2.590 278 S HA 0.645 5.166 4.470 0.085 0.000 0.282 278 S C 1.659 176.323 174.600 0.106 0.000 1.136 278 S CA -0.106 58.229 58.200 0.225 0.000 1.030 278 S CB 0.512 63.704 63.200 -0.013 0.000 1.195 278 S HN 0.033 nan 8.310 nan 0.000 0.506 279 A N 0.324 123.146 122.820 0.004 0.000 2.042 279 A HA -0.057 4.314 4.320 0.085 0.000 0.222 279 A C 2.073 179.539 177.584 -0.197 0.000 1.167 279 A CA 1.479 53.491 52.037 -0.041 0.000 0.649 279 A CB -1.197 17.855 19.000 0.086 0.000 0.809 279 A HN 0.727 nan 8.150 nan 0.000 0.457 280 I N -0.054 120.304 120.570 -0.354 0.000 2.423 280 I HA -0.206 4.015 4.170 0.085 0.000 0.254 280 I C 2.333 178.326 176.117 -0.206 0.000 1.151 280 I CA 1.475 62.593 61.300 -0.304 0.000 1.421 280 I CB -1.645 36.106 38.000 -0.415 0.000 1.079 280 I HN 0.387 nan 8.210 nan 0.000 0.431 281 G N 0.285 108.975 108.800 -0.183 0.000 2.956 281 G HA2 -0.078 3.933 3.960 0.085 0.000 0.207 281 G HA3 -0.078 3.933 3.960 0.085 0.000 0.207 281 G C 1.590 176.212 174.900 -0.465 0.000 1.162 281 G CA -0.143 44.821 45.100 -0.227 0.000 0.796 281 G HN 0.271 nan 8.290 nan 0.000 0.527 282 L N 2.003 122.992 121.223 -0.391 0.000 2.042 282 L HA -0.149 4.242 4.340 0.085 0.000 0.210 282 L C 3.067 179.758 176.870 -0.298 0.000 1.076 282 L CA 2.574 57.163 54.840 -0.417 0.000 0.749 282 L CB -0.574 41.181 42.059 -0.506 0.000 0.893 282 L HN 0.315 nan 8.230 nan 0.000 0.432 283 S N -1.067 114.505 115.700 -0.213 0.000 2.399 283 S HA -0.183 4.338 4.470 0.085 0.000 0.231 283 S C 2.023 176.585 174.600 -0.063 0.000 1.022 283 S CA 1.452 59.566 58.200 -0.145 0.000 0.983 283 S CB -0.998 62.112 63.200 -0.149 0.000 0.803 283 S HN 0.525 nan 8.310 nan 0.000 0.480 284 I N 2.432 122.954 120.570 -0.080 0.000 2.142 284 I HA -0.135 4.086 4.170 0.085 0.000 0.240 284 I C 3.116 179.218 176.117 -0.025 0.000 1.078 284 I CA 1.257 62.553 61.300 -0.007 0.000 1.343 284 I CB -0.752 37.258 38.000 0.017 0.000 1.046 284 I HN 0.411 nan 8.210 nan 0.000 0.405 285 A N 0.799 123.473 122.820 -0.243 0.000 1.933 285 A HA -0.148 4.223 4.320 0.085 0.000 0.218 285 A C 2.313 179.888 177.584 -0.016 0.000 1.175 285 A CA 1.443 53.391 52.037 -0.149 0.000 0.628 285 A CB -0.861 17.955 19.000 -0.307 0.000 0.814 285 A HN 0.386 nan 8.150 nan 0.000 0.444 286 L N -1.852 119.337 121.223 -0.058 0.000 2.056 286 L HA -0.180 4.211 4.340 0.085 0.000 0.207 286 L C 2.661 179.552 176.870 0.036 0.000 1.078 286 L CA 1.680 56.494 54.840 -0.043 0.000 0.749 286 L CB -0.505 41.495 42.059 -0.098 0.000 0.901 286 L HN 0.566 nan 8.230 nan 0.000 0.433 287 H N -0.363 118.680 119.070 -0.045 0.000 2.333 287 H HA -0.087 4.521 4.556 0.086 0.000 0.302 287 H C 1.814 177.163 175.328 0.035 0.000 1.075 287 H CA 1.904 57.944 56.048 -0.013 0.000 1.348 287 H CB 0.199 29.959 29.762 -0.004 0.000 1.393 287 H HN 0.174 nan 8.280 nan 0.000 0.509 288 V N -3.188 116.761 119.914 0.058 0.000 3.643 288 V HA 0.498 4.669 4.120 0.085 0.000 0.280 288 V C 0.857 177.075 176.094 0.207 0.000 1.351 288 V CA 0.485 62.838 62.300 0.090 0.000 1.073 288 V CB -0.190 31.703 31.823 0.116 0.000 0.863 288 V HN 0.675 nan 8.190 nan 0.000 0.436 289 G N -0.121 108.756 108.800 0.128 0.000 2.712 289 G HA2 -0.193 3.818 3.960 0.085 0.000 0.686 289 G HA3 -0.193 3.818 3.960 0.085 0.000 0.686 289 G C -0.446 174.551 174.900 0.162 0.000 1.181 289 G CA -0.069 45.101 45.100 0.116 0.000 0.762 289 G HN 0.369 nan 8.290 nan 0.000 0.641 290 F N 0.877 120.855 119.950 0.046 0.000 2.234 290 F HA 0.008 4.585 4.527 0.084 0.000 0.299 290 F C 2.261 178.142 175.800 0.134 0.000 1.087 290 F CA 2.338 60.408 58.000 0.116 0.000 1.340 290 F CB 0.132 39.187 39.000 0.091 0.000 1.031 290 F HN 0.518 nan 8.300 nan 0.000 0.500 291 D N -0.687 119.764 120.400 0.085 0.000 2.104 291 D HA -0.212 4.479 4.640 0.085 0.000 0.194 291 D C 2.045 178.279 176.300 -0.110 0.000 0.994 291 D CA 1.914 55.884 54.000 -0.051 0.000 0.830 291 D CB -0.697 40.024 40.800 -0.130 0.000 0.959 291 D HN 0.476 nan 8.370 nan 0.000 0.452 292 H N -1.241 117.818 119.070 -0.018 0.000 2.423 292 H HA -0.054 4.553 4.556 0.085 0.000 0.297 292 H C 1.777 177.061 175.328 -0.074 0.000 1.075 292 H CA 0.605 56.608 56.048 -0.076 0.000 1.342 292 H CB -0.039 29.672 29.762 -0.085 0.000 1.395 292 H HN 0.051 nan 8.280 nan 0.000 0.530 293 F N 1.947 121.827 119.950 -0.116 0.000 2.134 293 F HA -0.171 4.406 4.527 0.083 0.000 0.299 293 F C 2.086 177.731 175.800 -0.259 0.000 1.097 293 F CA 1.467 59.336 58.000 -0.217 0.000 1.264 293 F CB -0.112 38.693 39.000 -0.325 0.000 1.001 293 F HN 0.105 nan 8.300 nan 0.000 0.479 294 E N -0.397 119.569 120.200 -0.391 0.000 2.110 294 E HA -0.271 4.130 4.350 0.085 0.000 0.193 294 E C 2.148 178.642 176.600 -0.177 0.000 0.988 294 E CA 1.462 57.660 56.400 -0.337 0.000 0.804 294 E CB -0.224 29.344 29.700 -0.221 0.000 0.745 294 E HN 0.605 nan 8.360 nan 0.000 0.458 295 Q N 0.334 120.075 119.800 -0.098 0.000 2.124 295 Q HA -0.163 4.228 4.340 0.085 0.000 0.202 295 Q C 2.308 178.288 176.000 -0.033 0.000 0.977 295 Q CA 0.891 56.696 55.803 0.003 0.000 0.850 295 Q CB -0.107 28.651 28.738 0.034 0.000 0.901 295 Q HN 0.194 nan 8.270 nan 0.000 0.429 296 L N 0.549 121.701 121.223 -0.118 0.000 2.017 296 L HA -0.192 4.199 4.340 0.085 0.000 0.208 296 L C 1.929 178.767 176.870 -0.053 0.000 1.073 296 L CA 1.600 56.375 54.840 -0.108 0.000 0.745 296 L CB -0.314 41.655 42.059 -0.150 0.000 0.894 296 L HN 0.202 nan 8.230 nan 0.000 0.432 297 L N -1.142 119.975 121.223 -0.178 0.000 2.042 297 L HA -0.220 4.171 4.340 0.085 0.000 0.210 297 L C 2.510 179.323 176.870 -0.095 0.000 1.076 297 L CA 1.466 56.237 54.840 -0.115 0.000 0.749 297 L CB -0.760 41.164 42.059 -0.224 0.000 0.893 297 L HN 0.256 nan 8.230 nan 0.000 0.432 298 S N -0.012 115.645 115.700 -0.071 0.000 2.382 298 S HA -0.111 4.410 4.470 0.085 0.000 0.228 298 S C 2.033 176.524 174.600 -0.181 0.000 1.027 298 S CA 1.146 59.370 58.200 0.042 0.000 0.991 298 S CB -0.524 62.793 63.200 0.194 0.000 0.823 298 S HN 0.616 nan 8.310 nan 0.000 0.469 299 G N 1.429 109.812 108.800 -0.696 0.000 2.418 299 G HA2 -0.075 3.936 3.960 0.085 0.000 0.217 299 G HA3 -0.075 3.936 3.960 0.085 0.000 0.217 299 G C 1.572 176.208 174.900 -0.440 0.000 1.158 299 G CA 0.888 45.201 45.100 -1.311 0.000 0.771 299 G HN 0.570 nan 8.290 nan 0.000 0.545 300 A N 0.381 123.049 122.820 -0.253 0.000 1.902 300 A HA -0.122 4.249 4.320 0.085 0.000 0.217 300 A C 2.118 179.645 177.584 -0.095 0.000 1.181 300 A CA 2.141 54.029 52.037 -0.249 0.000 0.623 300 A CB -0.800 17.766 19.000 -0.723 0.000 0.818 300 A HN 0.522 nan 8.150 nan 0.000 0.443 301 H N -2.244 116.748 119.070 -0.131 0.000 2.353 301 H HA -0.205 4.401 4.556 0.084 0.000 0.300 301 H C 1.741 177.118 175.328 0.081 0.000 1.090 301 H CA 2.105 58.141 56.048 -0.020 0.000 1.327 301 H CB -0.456 29.306 29.762 0.001 0.000 1.383 301 H HN 0.686 nan 8.280 nan 0.000 0.508 302 W N 0.174 121.422 121.300 -0.086 0.000 2.335 302 W HA -0.276 4.435 4.660 0.084 0.000 0.311 302 W C 2.357 178.867 176.519 -0.014 0.000 1.213 302 W CA 2.005 59.331 57.345 -0.032 0.000 1.274 302 W CB -0.324 29.206 29.460 0.116 0.000 1.148 302 W HN 0.298 nan 8.180 nan 0.000 0.498 303 M N 0.940 120.737 119.600 0.328 0.000 2.229 303 M HA -0.162 4.369 4.480 0.085 0.000 0.264 303 M C 1.381 177.807 176.300 0.209 0.000 1.063 303 M CA 2.000 57.477 55.300 0.295 0.000 1.114 303 M CB -0.831 31.941 32.600 0.287 0.000 1.387 303 M HN -0.122 nan 8.290 nan 0.000 0.420 304 D N -0.292 120.210 120.400 0.170 0.000 2.104 304 D HA -0.182 4.509 4.640 0.085 0.000 0.194 304 D C 1.999 178.315 176.300 0.026 0.000 0.994 304 D CA 1.197 55.371 54.000 0.290 0.000 0.830 304 D CB -0.313 40.644 40.800 0.262 0.000 0.959 304 D HN 0.419 nan 8.370 nan 0.000 0.452 305 Q N -0.168 119.487 119.800 -0.242 0.000 2.119 305 Q HA -0.144 4.247 4.340 0.085 0.000 0.201 305 Q C 2.129 177.883 176.000 -0.410 0.000 0.972 305 Q CA 0.818 56.385 55.803 -0.394 0.000 0.847 305 Q CB -0.604 27.829 28.738 -0.508 0.000 0.903 305 Q HN 0.614 nan 8.270 nan 0.000 0.433 306 H N -0.175 118.569 119.070 -0.544 0.000 2.319 306 H HA -0.162 4.444 4.556 0.084 0.000 0.299 306 H C 1.879 177.097 175.328 -0.183 0.000 1.092 306 H CA 1.526 57.301 56.048 -0.453 0.000 1.302 306 H CB -0.192 29.272 29.762 -0.496 0.000 1.373 306 H HN 0.178 nan 8.280 nan 0.000 0.497 307 F N 1.235 121.035 119.950 -0.250 0.000 2.134 307 F HA -0.168 4.409 4.527 0.085 0.000 0.299 307 F C 2.409 177.945 175.800 -0.440 0.000 1.097 307 F CA 1.096 58.922 58.000 -0.290 0.000 1.264 307 F CB -0.833 38.014 39.000 -0.255 0.000 1.001 307 F HN 0.207 nan 8.300 nan 0.000 0.479 308 L N 0.405 121.221 121.223 -0.678 0.000 2.109 308 L HA -0.096 4.295 4.340 0.085 0.000 0.207 308 L C 1.929 178.426 176.870 -0.622 0.000 1.086 308 L CA 1.884 56.181 54.840 -0.906 0.000 0.760 308 L CB -0.594 40.870 42.059 -0.992 0.000 0.910 308 L HN 0.060 nan 8.230 nan 0.000 0.437 309 K N -1.973 118.133 120.400 -0.490 0.000 2.360 309 K HA 0.206 4.577 4.320 0.085 0.000 0.196 309 K C 0.048 176.447 176.600 -0.335 0.000 1.049 309 K CA 0.038 56.098 56.287 -0.377 0.000 1.049 309 K CB 0.556 32.862 32.500 -0.323 0.000 0.881 309 K HN 0.165 nan 8.250 nan 0.000 0.542 310 T N 3.513 117.829 114.554 -0.397 0.000 2.806 310 T HA 0.248 4.649 4.350 0.085 0.000 0.290 310 T C -2.611 171.934 174.700 -0.259 0.000 0.966 310 T CA -1.657 60.233 62.100 -0.348 0.000 1.060 310 T CB 1.441 69.970 68.868 -0.564 0.000 0.927 310 T HN -0.135 nan 8.240 nan 0.000 0.485 311 P HA 0.086 nan 4.420 nan 0.000 0.265 311 P C 1.060 178.287 177.300 -0.121 0.000 1.187 311 P CA -0.044 62.972 63.100 -0.140 0.000 0.766 311 P CB 0.442 32.078 31.700 -0.106 0.000 0.820 312 L N 2.441 123.601 121.223 -0.105 0.000 2.081 312 L HA -0.222 4.169 4.340 0.085 0.000 0.212 312 L C 2.244 179.075 176.870 -0.065 0.000 1.080 312 L CA 1.682 56.476 54.840 -0.076 0.000 0.754 312 L CB -0.842 41.176 42.059 -0.067 0.000 0.893 312 L HN 0.548 nan 8.230 nan 0.000 0.433 313 E N 0.536 120.694 120.200 -0.069 0.000 2.409 313 E HA -0.195 4.206 4.350 0.085 0.000 0.198 313 E C 0.944 177.523 176.600 -0.036 0.000 1.024 313 E CA 1.012 57.374 56.400 -0.063 0.000 0.861 313 E CB -0.056 29.603 29.700 -0.069 0.000 0.788 313 E HN 0.471 nan 8.360 nan 0.000 0.521 314 K N 0.677 121.061 120.400 -0.027 0.000 2.536 314 K HA 0.158 4.529 4.320 0.085 0.000 0.203 314 K C -0.017 176.623 176.600 0.066 0.000 1.063 314 K CA -0.298 56.005 56.287 0.026 0.000 1.063 314 K CB 0.429 32.939 32.500 0.016 0.000 0.843 314 K HN -0.046 nan 8.250 nan 0.000 0.521 315 N N 1.387 120.100 118.700 0.021 0.000 2.457 315 N HA 0.186 4.977 4.740 0.085 0.000 0.250 315 N C 0.620 176.244 175.510 0.190 0.000 0.982 315 N CA 0.110 53.184 53.050 0.040 0.000 0.941 315 N CB 1.613 40.078 38.487 -0.037 0.000 1.120 315 N HN 0.067 nan 8.380 nan 0.000 0.505 316 A N 6.756 129.847 122.820 0.452 0.000 1.851 316 A HA -0.062 4.309 4.320 0.085 0.000 0.216 316 A C -0.577 177.052 177.584 0.074 0.000 1.195 316 A CA 1.334 53.494 52.037 0.206 0.000 0.622 316 A CB -1.255 17.829 19.000 0.140 0.000 0.831 316 A HN 0.627 nan 8.150 nan 0.000 0.444 317 P HA -0.081 nan 4.420 nan 0.000 0.218 317 P C 1.609 178.893 177.300 -0.026 0.000 1.149 317 P CA 1.406 64.481 63.100 -0.042 0.000 0.817 317 P CB -0.260 31.350 31.700 -0.150 0.000 0.785 318 V N 0.374 120.319 119.914 0.052 0.000 2.307 318 V HA -0.208 3.963 4.120 0.085 0.000 0.245 318 V C 2.791 178.861 176.094 -0.041 0.000 1.045 318 V CA 1.550 63.878 62.300 0.047 0.000 1.024 318 V CB -1.261 30.619 31.823 0.095 0.000 0.651 318 V HN 0.007 nan 8.190 nan 0.000 0.449 319 L N -0.709 120.464 121.223 -0.083 0.000 2.046 319 L HA -0.178 4.213 4.340 0.085 0.000 0.208 319 L C 2.435 179.205 176.870 -0.166 0.000 1.077 319 L CA 1.455 56.175 54.840 -0.199 0.000 0.747 319 L CB -0.583 41.248 42.059 -0.380 0.000 0.896 319 L HN 0.301 nan 8.230 nan 0.000 0.432 320 L N -0.324 120.838 121.223 -0.102 0.000 2.046 320 L HA -0.205 4.186 4.340 0.085 0.000 0.208 320 L C 2.911 179.772 176.870 -0.015 0.000 1.077 320 L CA 1.179 56.000 54.840 -0.032 0.000 0.747 320 L CB -0.759 41.274 42.059 -0.044 0.000 0.896 320 L HN 0.251 nan 8.230 nan 0.000 0.432 321 A N 0.161 122.951 122.820 -0.050 0.000 1.902 321 A HA -0.163 4.208 4.320 0.085 0.000 0.217 321 A C 2.252 179.792 177.584 -0.074 0.000 1.181 321 A CA 1.431 53.423 52.037 -0.076 0.000 0.623 321 A CB -0.675 18.267 19.000 -0.097 0.000 0.818 321 A HN 0.352 nan 8.150 nan 0.000 0.443 322 L N -0.779 120.402 121.223 -0.069 0.000 2.056 322 L HA -0.155 4.236 4.340 0.085 0.000 0.207 322 L C 2.545 179.415 176.870 0.000 0.000 1.078 322 L CA 0.921 55.727 54.840 -0.056 0.000 0.749 322 L CB -0.516 41.489 42.059 -0.090 0.000 0.901 322 L HN 0.365 nan 8.230 nan 0.000 0.433 323 L N -0.500 120.723 121.223 0.000 0.000 2.046 323 L HA -0.146 4.245 4.340 0.085 0.000 0.208 323 L C 2.680 179.647 176.870 0.161 0.000 1.077 323 L CA 1.402 56.276 54.840 0.057 0.000 0.747 323 L CB -1.131 41.011 42.059 0.139 0.000 0.896 323 L HN 0.307 nan 8.230 nan 0.000 0.432 324 G N 0.357 109.273 108.800 0.194 0.000 2.446 324 G HA2 -0.236 3.775 3.960 0.085 0.000 0.217 324 G HA3 -0.236 3.775 3.960 0.085 0.000 0.217 324 G C 1.512 176.575 174.900 0.271 0.000 1.168 324 G CA 0.599 45.852 45.100 0.255 0.000 0.771 324 G HN 0.159 nan 8.290 nan 0.000 0.551 325 I N -0.050 120.622 120.570 0.170 0.000 2.163 325 I HA -0.164 4.057 4.170 0.085 0.000 0.243 325 I C 2.419 178.731 176.117 0.325 0.000 1.085 325 I CA 0.832 62.265 61.300 0.222 0.000 1.347 325 I CB -1.225 36.816 38.000 0.069 0.000 1.044 325 I HN 0.487 nan 8.210 nan 0.000 0.408 326 W N 1.312 122.629 121.300 0.028 0.000 2.318 326 W HA -0.323 4.388 4.660 0.084 0.000 0.313 326 W C 2.532 179.114 176.519 0.105 0.000 1.221 326 W CA 1.558 58.891 57.345 -0.020 0.000 1.266 326 W CB -0.415 28.909 29.460 -0.227 0.000 1.150 326 W HN 0.105 nan 8.180 nan 0.000 0.496 327 Y N 0.200 120.687 120.300 0.310 0.000 2.286 327 Y HA -0.104 4.497 4.550 0.084 0.000 0.293 327 Y C 2.445 178.459 175.900 0.191 0.000 1.124 327 Y CA 1.319 59.533 58.100 0.189 0.000 1.178 327 Y CB -1.131 37.433 38.460 0.173 0.000 1.010 327 Y HN -0.102 nan 8.280 nan 0.000 0.536 328 I N -0.128 120.667 120.570 0.375 0.000 2.233 328 I HA -0.261 3.960 4.170 0.085 0.000 0.243 328 I C 1.276 177.541 176.117 0.246 0.000 1.093 328 I CA 1.653 63.142 61.300 0.315 0.000 1.380 328 I CB -0.255 37.990 38.000 0.408 0.000 1.067 328 I HN 0.171 nan 8.210 nan 0.000 0.413 329 N N -1.263 117.605 118.700 0.280 0.000 2.356 329 N HA 0.025 4.816 4.740 0.085 0.000 0.178 329 N C 1.376 176.977 175.510 0.151 0.000 1.075 329 N CA 0.306 53.528 53.050 0.285 0.000 0.889 329 N CB 0.340 39.084 38.487 0.429 0.000 0.999 329 N HN 0.294 nan 8.380 nan 0.000 0.464 330 C N -1.202 118.048 119.300 -0.084 0.000 2.406 330 C HA 0.215 4.726 4.460 0.085 0.000 0.343 330 C C 1.838 176.311 174.990 -0.861 0.000 1.397 330 C CA -0.170 58.478 59.018 -0.617 0.000 2.069 330 C CB -0.821 26.326 27.740 -0.988 0.000 2.374 330 C HN 0.408 nan 8.230 nan 0.000 0.545 331 Y N 1.263 121.282 120.300 -0.467 0.000 2.420 331 Y HA 0.248 4.849 4.550 0.084 0.000 0.292 331 Y C 2.154 178.038 175.900 -0.027 0.000 1.119 331 Y CA 1.342 59.346 58.100 -0.160 0.000 1.229 331 Y CB -0.286 38.187 38.460 0.023 0.000 1.026 331 Y HN 0.432 nan 8.280 nan 0.000 0.554 332 G N -0.333 108.549 108.800 0.137 0.000 2.149 332 G HA2 -0.286 3.725 3.960 0.085 0.000 0.235 332 G HA3 -0.286 3.725 3.960 0.085 0.000 0.235 332 G C -0.222 174.758 174.900 0.133 0.000 1.018 332 G CA -0.124 45.045 45.100 0.116 0.000 0.728 332 G HN 0.282 nan 8.290 nan 0.000 0.508 333 C N 0.697 120.104 119.300 0.178 0.000 2.629 333 C HA 0.318 4.829 4.460 0.085 0.000 0.410 333 C C 1.858 176.933 174.990 0.141 0.000 1.339 333 C CA -0.076 59.031 59.018 0.148 0.000 1.810 333 C CB 0.367 28.197 27.740 0.150 0.000 2.549 333 C HN 0.625 nan 8.230 nan 0.000 0.589 334 E N 0.682 120.943 120.200 0.102 0.000 2.208 334 E HA -0.078 4.323 4.350 0.085 0.000 0.193 334 E C 1.170 177.845 176.600 0.126 0.000 0.988 334 E CA 1.032 57.482 56.400 0.083 0.000 0.828 334 E CB 0.255 29.975 29.700 0.034 0.000 0.763 334 E HN 0.901 nan 8.360 nan 0.000 0.478 335 T N -2.229 112.429 114.554 0.174 0.000 2.926 335 T HA 0.438 4.839 4.350 0.085 0.000 0.289 335 T C -1.054 173.845 174.700 0.331 0.000 1.054 335 T CA -0.900 61.366 62.100 0.277 0.000 1.015 335 T CB 2.155 71.236 68.868 0.356 0.000 1.167 335 T HN 0.053 nan 8.240 nan 0.000 0.526 336 H N -0.171 119.034 119.070 0.226 0.000 2.934 336 H HA 0.650 5.257 4.556 0.085 0.000 0.340 336 H C -0.866 174.394 175.328 -0.114 0.000 1.008 336 H CA -0.206 55.895 56.048 0.088 0.000 1.317 336 H CB 1.233 31.061 29.762 0.111 0.000 1.670 336 H HN 1.064 nan 8.280 nan 0.000 0.516 337 A N 5.776 128.199 122.820 -0.662 0.000 2.290 337 A HA 0.543 4.915 4.320 0.085 0.000 0.310 337 A C -0.933 176.268 177.584 -0.639 0.000 1.202 337 A CA -0.701 50.768 52.037 -0.947 0.000 0.837 337 A CB 0.385 18.687 19.000 -1.163 0.000 1.139 337 A HN 0.697 nan 8.150 nan 0.000 0.509 338 L N 3.310 124.281 121.223 -0.420 0.000 2.280 338 L HA 0.429 4.820 4.340 0.085 0.000 0.287 338 L C -0.849 175.955 176.870 -0.110 0.000 1.023 338 L CA -0.120 54.634 54.840 -0.144 0.000 0.819 338 L CB 1.116 43.195 42.059 0.032 0.000 1.212 338 L HN 0.613 nan 8.230 nan 0.000 0.420 339 L N 5.927 127.088 121.223 -0.104 0.000 2.495 339 L HA 0.371 4.762 4.340 0.085 0.000 0.248 339 L C -2.346 174.610 176.870 0.144 0.000 1.229 339 L CA -1.583 53.202 54.840 -0.091 0.000 0.942 339 L CB 1.161 42.957 42.059 -0.438 0.000 1.242 339 L HN 0.337 nan 8.230 nan 0.000 0.484 340 P HA 0.052 nan 4.420 nan 0.000 0.282 340 P C -0.871 176.600 177.300 0.285 0.000 1.262 340 P CA -0.160 63.099 63.100 0.264 0.000 0.773 340 P CB 0.619 32.401 31.700 0.137 0.000 0.879 341 Y N 2.585 123.000 120.300 0.193 0.000 2.735 341 Y HA 0.257 4.858 4.550 0.085 0.000 0.354 341 Y C 0.670 176.639 175.900 0.116 0.000 1.288 341 Y CA 0.339 58.541 58.100 0.170 0.000 1.836 341 Y CB -0.252 38.360 38.460 0.253 0.000 1.920 341 Y HN 0.346 nan 8.280 nan 0.000 0.438 342 D N 0.861 121.356 120.400 0.157 0.000 2.484 342 D HA -0.003 4.688 4.640 0.085 0.000 0.206 342 D C 0.345 176.710 176.300 0.109 0.000 1.322 342 D CA -0.137 53.954 54.000 0.151 0.000 0.913 342 D CB 1.384 42.310 40.800 0.211 0.000 1.559 342 D HN 0.224 nan 8.370 nan 0.000 0.565 343 Q N 2.574 122.383 119.800 0.015 0.000 2.124 343 Q HA -0.120 4.271 4.340 0.085 0.000 0.202 343 Q C 1.179 177.222 176.000 0.073 0.000 0.977 343 Q CA 1.714 57.491 55.803 -0.043 0.000 0.850 343 Q CB -0.190 28.426 28.738 -0.205 0.000 0.901 343 Q HN 0.690 nan 8.270 nan 0.000 0.429 344 Y N -0.972 119.411 120.300 0.139 0.000 2.333 344 Y HA -0.134 4.467 4.550 0.084 0.000 0.290 344 Y C 1.503 177.534 175.900 0.219 0.000 1.144 344 Y CA 0.595 58.805 58.100 0.182 0.000 1.228 344 Y CB 0.037 38.582 38.460 0.141 0.000 0.985 344 Y HN 0.125 nan 8.280 nan 0.000 0.542 345 M N 0.298 120.092 119.600 0.324 0.000 2.608 345 M HA -0.011 4.520 4.480 0.085 0.000 0.224 345 M C 1.208 177.648 176.300 0.234 0.000 1.204 345 M CA 0.308 55.745 55.300 0.229 0.000 0.984 345 M CB -0.444 32.231 32.600 0.125 0.000 1.691 345 M HN 0.459 nan 8.290 nan 0.000 0.469 346 H N -1.354 117.796 119.070 0.134 0.000 2.545 346 H HA 0.036 4.644 4.556 0.086 0.000 0.282 346 H C 1.465 176.859 175.328 0.110 0.000 1.020 346 H CA 0.794 56.904 56.048 0.104 0.000 1.243 346 H CB 0.107 29.905 29.762 0.060 0.000 1.377 346 H HN 0.110 nan 8.280 nan 0.000 0.581 347 R N -0.449 119.865 120.500 -0.310 0.000 2.472 347 R HA 0.098 4.489 4.340 0.085 0.000 0.279 347 R C 0.800 177.091 176.300 -0.016 0.000 0.953 347 R CA -0.238 55.722 56.100 -0.233 0.000 1.088 347 R CB -0.800 29.259 30.300 -0.403 0.000 1.197 347 R HN 0.352 nan 8.270 nan 0.000 0.536 348 F N 1.851 121.775 119.950 -0.044 0.000 2.102 348 F HA -0.175 4.406 4.527 0.089 0.000 0.298 348 F C 2.126 178.003 175.800 0.128 0.000 1.105 348 F CA 1.766 59.798 58.000 0.052 0.000 1.239 348 F CB -0.051 39.014 39.000 0.108 0.000 0.991 348 F HN 0.100 nan 8.300 nan 0.000 0.474 349 A N 0.198 123.137 122.820 0.197 0.000 1.902 349 A HA -0.077 4.294 4.320 0.085 0.000 0.217 349 A C 2.391 179.985 177.584 0.017 0.000 1.181 349 A CA 1.779 53.871 52.037 0.093 0.000 0.623 349 A CB -1.572 17.487 19.000 0.098 0.000 0.818 349 A HN 0.480 nan 8.150 nan 0.000 0.443 350 A N -1.500 121.321 122.820 0.003 0.000 1.940 350 A HA -0.140 4.231 4.320 0.085 0.000 0.219 350 A C 2.128 179.642 177.584 -0.117 0.000 1.176 350 A CA 1.736 53.747 52.037 -0.043 0.000 0.631 350 A CB -0.816 18.156 19.000 -0.047 0.000 0.814 350 A HN 0.754 nan 8.150 nan 0.000 0.446 351 Y N -0.736 119.383 120.300 -0.301 0.000 2.145 351 Y HA -0.191 4.412 4.550 0.090 0.000 0.286 351 Y C 1.772 177.325 175.900 -0.579 0.000 1.145 351 Y CA 1.930 59.735 58.100 -0.492 0.000 1.148 351 Y CB -0.438 37.618 38.460 -0.673 0.000 0.981 351 Y HN 0.279 nan 8.280 nan 0.000 0.507 352 F N 0.310 120.047 119.950 -0.354 0.000 2.748 352 F HA -0.084 4.494 4.527 0.086 0.000 0.299 352 F C 2.259 177.896 175.800 -0.273 0.000 1.154 352 F CA 0.600 58.364 58.000 -0.394 0.000 1.446 352 F CB -0.188 38.560 39.000 -0.419 0.000 1.112 352 F HN 0.143 nan 8.300 nan 0.000 0.584 353 Q N 0.076 119.818 119.800 -0.095 0.000 2.050 353 Q HA -0.291 4.100 4.340 0.085 0.000 0.202 353 Q C 2.247 178.163 176.000 -0.139 0.000 0.980 353 Q CA 1.865 57.626 55.803 -0.071 0.000 0.840 353 Q CB -0.274 28.434 28.738 -0.051 0.000 0.898 353 Q HN 0.509 nan 8.270 nan 0.000 0.424 354 Q N -0.294 119.348 119.800 -0.264 0.000 2.016 354 Q HA -0.143 4.248 4.340 0.085 0.000 0.200 354 Q C 2.097 177.895 176.000 -0.337 0.000 0.978 354 Q CA 1.500 57.123 55.803 -0.300 0.000 0.833 354 Q CB -0.327 28.186 28.738 -0.375 0.000 0.895 354 Q HN 0.438 nan 8.270 nan 0.000 0.427 355 G N 0.801 109.289 108.800 -0.520 0.000 2.476 355 G HA2 -0.320 3.691 3.960 0.085 0.000 0.218 355 G HA3 -0.320 3.691 3.960 0.085 0.000 0.218 355 G C 1.219 176.046 174.900 -0.121 0.000 1.164 355 G CA 1.218 46.044 45.100 -0.456 0.000 0.768 355 G HN 0.416 nan 8.290 nan 0.000 0.560 356 D N 0.030 120.431 120.400 0.002 0.000 2.146 356 D HA 0.040 4.731 4.640 0.085 0.000 0.209 356 D C 2.776 179.095 176.300 0.033 0.000 0.973 356 D CA 0.614 54.653 54.000 0.064 0.000 0.860 356 D CB -0.127 40.723 40.800 0.085 0.000 1.015 356 D HN 0.292 nan 8.370 nan 0.000 0.465 357 M N 0.288 119.889 119.600 0.001 0.000 2.200 357 M HA -0.042 4.489 4.480 0.085 0.000 0.265 357 M C 2.146 178.434 176.300 -0.020 0.000 1.066 357 M CA 0.967 56.268 55.300 0.001 0.000 1.127 357 M CB -0.090 32.507 32.600 -0.005 0.000 1.379 357 M HN -0.014 nan 8.290 nan 0.000 0.420 358 E N -0.081 120.085 120.200 -0.057 0.000 2.208 358 E HA -0.103 4.298 4.350 0.085 0.000 0.193 358 E C 1.810 178.387 176.600 -0.037 0.000 0.988 358 E CA 0.943 57.308 56.400 -0.058 0.000 0.828 358 E CB 0.279 29.922 29.700 -0.095 0.000 0.763 358 E HN 0.375 nan 8.360 nan 0.000 0.478 359 S N 0.756 116.438 115.700 -0.030 0.000 2.345 359 S HA -0.022 4.499 4.470 0.085 0.000 0.219 359 S C 1.314 175.916 174.600 0.003 0.000 1.031 359 S CA 0.880 59.068 58.200 -0.020 0.000 0.984 359 S CB 0.014 63.223 63.200 0.014 0.000 0.874 359 S HN 0.261 nan 8.310 nan 0.000 0.451 360 N N 0.615 119.352 118.700 0.061 0.000 2.187 360 N HA 0.179 4.970 4.740 0.085 0.000 0.212 360 N C 0.423 175.964 175.510 0.052 0.000 1.152 360 N CA 0.028 53.155 53.050 0.128 0.000 0.872 360 N CB 0.494 39.175 38.487 0.323 0.000 1.025 360 N HN 0.298 nan 8.380 nan 0.000 0.514 361 G N 1.129 109.943 108.800 0.023 0.000 3.008 361 G HA2 0.129 4.140 3.960 0.085 0.000 0.272 361 G HA3 0.129 4.140 3.960 0.085 0.000 0.272 361 G C 0.195 175.112 174.900 0.029 0.000 0.764 361 G CA 0.018 45.116 45.100 -0.003 0.000 2.029 361 G HN -0.126 nan 8.290 nan 0.000 0.587 362 K N 0.373 120.795 120.400 0.036 0.000 2.443 362 K HA 0.331 4.702 4.320 0.085 0.000 0.251 362 K C -0.435 176.253 176.600 0.147 0.000 0.972 362 K CA -0.970 55.389 56.287 0.120 0.000 0.833 362 K CB 1.982 34.542 32.500 0.100 0.000 1.317 362 K HN 0.434 nan 8.250 nan 0.000 0.441 363 Y N -1.399 118.880 120.300 -0.035 0.000 2.666 363 Y HA 0.412 5.007 4.550 0.076 0.000 0.260 363 Y C -0.128 175.748 175.900 -0.041 0.000 1.089 363 Y CA -0.571 57.484 58.100 -0.075 0.000 1.246 363 Y CB 0.849 39.262 38.460 -0.077 0.000 1.353 363 Y HN 0.145 nan 8.280 nan 0.000 0.558 364 I N 3.274 123.659 120.570 -0.309 0.000 2.404 364 I HA 0.295 4.516 4.170 0.085 0.000 0.293 364 I C 0.507 176.607 176.117 -0.028 0.000 0.992 364 I CA -0.668 60.471 61.300 -0.268 0.000 1.149 364 I CB 1.546 39.349 38.000 -0.328 0.000 1.315 364 I HN 0.303 nan 8.210 nan 0.000 0.446 365 T N 1.773 116.327 114.554 0.000 0.000 2.862 365 T HA 0.287 4.688 4.350 0.085 0.000 0.276 365 T C 1.077 175.834 174.700 0.094 0.000 0.974 365 T CA -0.599 61.552 62.100 0.085 0.000 0.966 365 T CB 1.645 70.553 68.868 0.067 0.000 1.072 365 T HN 0.646 nan 8.240 nan 0.000 0.538 366 K N 0.116 120.551 120.400 0.058 0.000 2.152 366 K HA -0.122 4.249 4.320 0.085 0.000 0.206 366 K C 2.285 178.784 176.600 -0.168 0.000 1.048 366 K CA 1.541 57.697 56.287 -0.218 0.000 0.933 366 K CB -0.433 31.841 32.500 -0.377 0.000 0.721 366 K HN 0.719 nan 8.250 nan 0.000 0.447 367 S N -1.391 114.265 115.700 -0.073 0.000 2.522 367 S HA 0.075 4.596 4.470 0.085 0.000 0.227 367 S C 1.357 175.935 174.600 -0.037 0.000 0.986 367 S CA 0.664 58.832 58.200 -0.054 0.000 0.929 367 S CB 0.222 63.406 63.200 -0.028 0.000 0.769 367 S HN 0.526 nan 8.310 nan 0.000 0.529 368 G N 0.538 109.321 108.800 -0.028 0.000 2.176 368 G HA2 -0.090 3.921 3.960 0.085 0.000 0.232 368 G HA3 -0.090 3.921 3.960 0.085 0.000 0.232 368 G C 0.237 175.110 174.900 -0.045 0.000 0.986 368 G CA -0.093 44.989 45.100 -0.030 0.000 0.643 368 G HN 1.303 nan 8.290 nan 0.000 0.522 369 A N 0.513 123.313 122.820 -0.034 0.000 2.388 369 A HA 0.664 5.035 4.320 0.085 0.000 0.257 369 A C 0.844 178.388 177.584 -0.067 0.000 1.095 369 A CA 0.207 52.223 52.037 -0.035 0.000 0.791 369 A CB 0.316 19.311 19.000 -0.008 0.000 1.029 369 A HN 0.603 nan 8.150 nan 0.000 0.489 370 R N 1.756 122.211 120.500 -0.075 0.000 2.537 370 R HA 0.278 4.669 4.340 0.085 0.000 0.280 370 R C 0.170 176.422 176.300 -0.081 0.000 1.058 370 R CA -0.062 55.983 56.100 -0.093 0.000 1.057 370 R CB 0.257 30.542 30.300 -0.024 0.000 0.973 370 R HN 0.748 nan 8.270 nan 0.000 0.438 371 V N 1.748 121.578 119.914 -0.139 0.000 2.763 371 V HA 0.026 4.197 4.120 0.085 0.000 0.306 371 V C 0.343 176.291 176.094 -0.243 0.000 1.059 371 V CA -0.139 61.971 62.300 -0.318 0.000 1.138 371 V CB 1.040 32.490 31.823 -0.622 0.000 0.940 371 V HN 0.914 nan 8.190 nan 0.000 0.489 372 D N 1.867 122.146 120.400 -0.202 0.000 2.670 372 D HA 0.243 4.934 4.640 0.085 0.000 0.255 372 D C -0.012 176.297 176.300 0.015 0.000 1.286 372 D CA -0.001 53.968 54.000 -0.051 0.000 0.830 372 D CB -0.505 40.318 40.800 0.039 0.000 1.065 372 D HN 1.045 nan 8.370 nan 0.000 0.486 373 H N -3.694 115.354 119.070 -0.037 0.000 2.990 373 H HA 0.497 5.105 4.556 0.086 0.000 0.336 373 H C -0.682 174.559 175.328 -0.144 0.000 1.306 373 H CA -1.045 54.969 56.048 -0.057 0.000 1.118 373 H CB 0.426 30.146 29.762 -0.069 0.000 1.856 373 H HN -0.298 nan 8.280 nan 0.000 0.538 374 Q N 0.816 120.620 119.800 0.006 0.000 2.373 374 Q HA 0.279 4.670 4.340 0.085 0.000 0.255 374 Q C 0.300 176.006 176.000 -0.490 0.000 0.980 374 Q CA 0.657 56.362 55.803 -0.164 0.000 0.882 374 Q CB 1.589 30.291 28.738 -0.060 0.000 1.249 374 Q HN 0.979 nan 8.270 nan 0.000 0.438 375 T N -2.254 111.883 114.554 -0.696 0.000 2.747 375 T HA 0.534 4.935 4.350 0.085 0.000 0.236 375 T C 0.605 174.696 174.700 -1.015 0.000 1.046 375 T CA -0.230 61.023 62.100 -1.412 0.000 1.054 375 T CB -0.409 67.968 68.868 -0.819 0.000 2.287 375 T HN 0.574 nan 8.240 nan 0.000 0.523 376 G N 3.096 111.563 108.800 -0.555 0.000 2.414 376 G HA2 0.468 4.479 3.960 0.085 0.000 0.236 376 G HA3 0.468 4.479 3.960 0.085 0.000 0.236 376 G C -2.253 172.649 174.900 0.004 0.000 1.293 376 G CA -0.706 44.365 45.100 -0.048 0.000 0.869 376 G HN 0.675 nan 8.290 nan 0.000 0.556 377 P HA 0.351 nan 4.420 nan 0.000 0.278 377 P C -0.202 177.170 177.300 0.121 0.000 1.266 377 P CA -0.729 62.450 63.100 0.132 0.000 0.807 377 P CB 1.379 33.208 31.700 0.215 0.000 1.094 378 I N 0.561 121.207 120.570 0.127 0.000 2.396 378 I HA 0.106 4.327 4.170 0.085 0.000 0.289 378 I C 0.296 176.567 176.117 0.258 0.000 1.056 378 I CA -0.400 60.980 61.300 0.132 0.000 1.365 378 I CB 0.694 38.734 38.000 0.066 0.000 1.407 378 I HN -0.028 nan 8.210 nan 0.000 0.509 379 V N 7.492 127.539 119.914 0.222 0.000 2.481 379 V HA 0.488 4.659 4.120 0.085 0.000 0.286 379 V C -0.321 175.949 176.094 0.293 0.000 1.042 379 V CA -0.286 62.157 62.300 0.239 0.000 0.928 379 V CB 1.208 33.117 31.823 0.144 0.000 0.986 379 V HN 0.827 nan 8.190 nan 0.000 0.462 380 W N 2.664 123.954 121.300 -0.017 0.000 2.959 380 W HA 0.831 5.541 4.660 0.083 0.000 0.358 380 W C -0.291 176.189 176.519 -0.065 0.000 1.228 380 W CA -0.639 56.667 57.345 -0.064 0.000 1.183 380 W CB 1.229 30.613 29.460 -0.127 0.000 1.467 380 W HN 1.073 nan 8.180 nan 0.000 0.578 381 G N 0.782 109.552 108.800 -0.050 0.000 2.345 381 G HA2 0.339 4.350 3.960 0.085 0.000 0.310 381 G HA3 0.339 4.350 3.960 0.085 0.000 0.310 381 G C -2.015 172.955 174.900 0.117 0.000 1.476 381 G CA -0.913 44.064 45.100 -0.204 0.000 0.978 381 G HN 0.540 nan 8.290 nan 0.000 0.656 382 E N 0.086 120.449 120.200 0.272 0.000 2.367 382 E HA 0.561 4.962 4.350 0.085 0.000 0.273 382 E C -2.567 174.123 176.600 0.150 0.000 0.903 382 E CA -1.491 55.068 56.400 0.264 0.000 0.764 382 E CB 2.874 32.805 29.700 0.385 0.000 1.252 382 E HN 0.360 nan 8.360 nan 0.000 0.446 383 P HA 0.078 nan 4.420 nan 0.000 0.269 383 P C 0.072 177.232 177.300 -0.234 0.000 1.209 383 P CA -0.089 62.995 63.100 -0.026 0.000 0.776 383 P CB 0.423 32.137 31.700 0.022 0.000 0.876 384 G N 0.736 109.181 108.800 -0.592 0.000 2.444 384 G HA2 0.331 4.342 3.960 0.085 0.000 0.268 384 G HA3 0.331 4.342 3.960 0.085 0.000 0.268 384 G C 0.988 175.477 174.900 -0.686 0.000 1.203 384 G CA -0.303 44.083 45.100 -1.190 0.000 0.835 384 G HN 0.536 nan 8.290 nan 0.000 0.543 385 T N -1.076 113.243 114.554 -0.393 0.000 3.129 385 T HA -0.005 4.396 4.350 0.085 0.000 0.251 385 T C 1.640 176.187 174.700 -0.255 0.000 1.117 385 T CA 0.227 62.131 62.100 -0.327 0.000 1.034 385 T CB -0.130 68.721 68.868 -0.029 0.000 0.968 385 T HN 0.489 nan 8.240 nan 0.000 0.526 386 N N 2.198 120.761 118.700 -0.228 0.000 2.060 386 N HA -0.135 4.656 4.740 0.085 0.000 0.195 386 N C 2.210 177.562 175.510 -0.264 0.000 1.028 386 N CA 1.741 54.694 53.050 -0.162 0.000 0.861 386 N CB -0.724 37.697 38.487 -0.110 0.000 1.029 386 N HN 0.622 nan 8.380 nan 0.000 0.428 387 G N 1.330 109.868 108.800 -0.438 0.000 2.469 387 G HA2 -0.289 3.722 3.960 0.085 0.000 0.220 387 G HA3 -0.289 3.722 3.960 0.085 0.000 0.220 387 G C 1.451 175.610 174.900 -1.234 0.000 1.136 387 G CA 0.667 45.235 45.100 -0.887 0.000 0.759 387 G HN 0.427 nan 8.290 nan 0.000 0.562 388 Q N -0.613 118.374 119.800 -1.355 0.000 2.197 388 Q HA -0.114 4.277 4.340 0.085 0.000 0.207 388 Q C 1.737 177.335 176.000 -0.670 0.000 0.984 388 Q CA 1.186 56.252 55.803 -1.229 0.000 0.869 388 Q CB -0.111 28.139 28.738 -0.814 0.000 0.906 388 Q HN 0.649 nan 8.270 nan 0.000 0.426 389 H N -2.193 116.655 119.070 -0.370 0.000 2.549 389 H HA 0.345 4.952 4.556 0.085 0.000 0.279 389 H C 0.808 176.056 175.328 -0.135 0.000 1.018 389 H CA 0.515 56.451 56.048 -0.186 0.000 1.175 389 H CB 0.805 30.479 29.762 -0.146 0.000 1.485 389 H HN 0.253 nan 8.280 nan 0.000 0.543 390 A N 0.591 123.334 122.820 -0.128 0.000 2.042 390 A HA 0.124 4.495 4.320 0.085 0.000 0.204 390 A C 1.092 178.750 177.584 0.123 0.000 1.712 390 A CA 0.111 52.148 52.037 -0.001 0.000 0.890 390 A CB -0.148 18.878 19.000 0.043 0.000 1.176 390 A HN 0.227 nan 8.150 nan 0.000 0.573 391 F N -3.795 116.298 119.950 0.239 0.000 2.798 391 F HA 0.473 5.052 4.527 0.087 0.000 0.328 391 F C 1.080 177.124 175.800 0.406 0.000 1.098 391 F CA -0.795 57.385 58.000 0.299 0.000 1.172 391 F CB -0.110 39.096 39.000 0.342 0.000 1.072 391 F HN 0.066 nan 8.300 nan 0.000 0.555 392 Y N 1.803 122.140 120.300 0.062 0.000 2.403 392 Y HA -0.138 4.462 4.550 0.085 0.000 0.291 392 Y C 2.684 178.776 175.900 0.321 0.000 1.143 392 Y CA 1.278 59.511 58.100 0.222 0.000 1.257 392 Y CB -0.958 37.605 38.460 0.173 0.000 0.984 392 Y HN 0.331 nan 8.280 nan 0.000 0.550 393 Q N 0.755 120.782 119.800 0.378 0.000 2.096 393 Q HA -0.240 4.151 4.340 0.085 0.000 0.208 393 Q C 2.204 178.356 176.000 0.254 0.000 0.993 393 Q CA 2.146 58.115 55.803 0.277 0.000 0.862 393 Q CB -0.847 27.995 28.738 0.174 0.000 0.915 393 Q HN 0.611 nan 8.270 nan 0.000 0.416 394 L N -0.696 120.681 121.223 0.255 0.000 2.093 394 L HA -0.044 4.347 4.340 0.085 0.000 0.208 394 L C 2.160 179.135 176.870 0.175 0.000 1.085 394 L CA 1.065 56.018 54.840 0.190 0.000 0.755 394 L CB -0.156 42.010 42.059 0.177 0.000 0.904 394 L HN 0.368 nan 8.230 nan 0.000 0.435 395 I N -1.054 119.642 120.570 0.209 0.000 2.226 395 I HA -0.296 3.925 4.170 0.085 0.000 0.245 395 I C 2.357 178.471 176.117 -0.006 0.000 1.100 395 I CA 1.026 62.365 61.300 0.066 0.000 1.374 395 I CB -0.683 37.284 38.000 -0.055 0.000 1.057 395 I HN 0.365 nan 8.210 nan 0.000 0.413 396 H N 0.471 119.635 119.070 0.157 0.000 2.372 396 H HA 0.043 4.650 4.556 0.085 0.000 0.301 396 H C 1.210 176.594 175.328 0.095 0.000 1.065 396 H CA 1.119 57.283 56.048 0.194 0.000 1.364 396 H CB 0.311 30.290 29.762 0.362 0.000 1.406 396 H HN 0.463 nan 8.280 nan 0.000 0.521 397 Q N -0.028 119.863 119.800 0.151 0.000 2.086 397 Q HA 0.217 4.608 4.340 0.085 0.000 0.220 397 Q C 0.667 176.678 176.000 0.018 0.000 0.792 397 Q CA -0.313 55.494 55.803 0.006 0.000 1.062 397 Q CB 1.935 30.602 28.738 -0.118 0.000 1.198 397 Q HN 0.216 nan 8.270 nan 0.000 0.466 398 G N 0.345 109.176 108.800 0.051 0.000 2.509 398 G HA2 0.189 4.200 3.960 0.085 0.000 0.269 398 G HA3 0.189 4.200 3.960 0.085 0.000 0.269 398 G C 0.660 175.575 174.900 0.024 0.000 1.416 398 G CA 0.132 45.254 45.100 0.038 0.000 1.052 398 G HN 0.170 nan 8.290 nan 0.000 0.542 399 T N -2.640 111.925 114.554 0.019 0.000 3.174 399 T HA 0.403 4.804 4.350 0.085 0.000 0.269 399 T C 0.275 174.987 174.700 0.020 0.000 1.017 399 T CA -0.243 61.867 62.100 0.016 0.000 0.899 399 T CB 0.170 69.044 68.868 0.009 0.000 1.077 399 T HN 0.183 nan 8.240 nan 0.000 0.552 400 K N 1.481 121.895 120.400 0.022 0.000 2.207 400 K HA 0.592 4.963 4.320 0.085 0.000 0.255 400 K C -0.737 175.877 176.600 0.023 0.000 0.941 400 K CA -0.641 55.660 56.287 0.024 0.000 0.825 400 K CB 1.994 34.505 32.500 0.018 0.000 1.119 400 K HN 0.219 nan 8.250 nan 0.000 0.430 401 M N 4.616 124.227 119.600 0.018 0.000 2.108 401 M HA 0.406 4.937 4.480 0.085 0.000 0.354 401 M C -1.289 174.995 176.300 -0.026 0.000 1.229 401 M CA -0.259 55.026 55.300 -0.024 0.000 1.081 401 M CB 0.304 32.882 32.600 -0.037 0.000 1.606 401 M HN 0.559 nan 8.290 nan 0.000 0.467 402 I N 7.881 128.419 120.570 -0.053 0.000 2.521 402 I HA 0.355 4.576 4.170 0.085 0.000 0.277 402 I C -2.261 173.780 176.117 -0.127 0.000 1.054 402 I CA -1.894 59.399 61.300 -0.013 0.000 1.117 402 I CB 1.507 39.571 38.000 0.106 0.000 1.217 402 I HN 0.484 nan 8.210 nan 0.000 0.469 403 P HA 0.068 nan 4.420 nan 0.000 0.264 403 P C -0.867 176.291 177.300 -0.238 0.000 1.193 403 P CA -0.066 62.891 63.100 -0.237 0.000 0.763 403 P CB 0.384 32.018 31.700 -0.110 0.000 0.810 404 C N 3.184 122.386 119.300 -0.164 0.000 2.455 404 C HA 0.367 4.878 4.460 0.085 0.000 0.320 404 C C -0.285 174.710 174.990 0.008 0.000 1.226 404 C CA -0.399 58.509 59.018 -0.184 0.000 1.569 404 C CB 1.248 28.980 27.740 -0.013 0.000 2.200 404 C HN 0.500 nan 8.230 nan 0.000 0.491 405 D N 2.006 122.370 120.400 -0.060 0.000 2.329 405 D HA 0.439 5.130 4.640 0.085 0.000 0.232 405 D C -0.667 175.756 176.300 0.205 0.000 1.088 405 D CA 0.054 54.180 54.000 0.211 0.000 0.835 405 D CB 0.590 41.596 40.800 0.344 0.000 1.078 405 D HN 0.259 nan 8.370 nan 0.000 0.495 406 F N 2.117 122.148 119.950 0.135 0.000 2.410 406 F HA 0.414 4.993 4.527 0.086 0.000 0.349 406 F C 0.010 176.104 175.800 0.490 0.000 1.117 406 F CA -0.658 57.459 58.000 0.194 0.000 1.104 406 F CB 0.796 39.633 39.000 -0.271 0.000 1.122 406 F HN 0.054 nan 8.300 nan 0.000 0.483 407 L N 5.276 126.920 121.223 0.702 0.000 2.381 407 L HA 0.701 5.092 4.340 0.085 0.000 0.268 407 L C -0.831 176.220 176.870 0.301 0.000 0.997 407 L CA -0.423 54.753 54.840 0.560 0.000 0.818 407 L CB 2.323 44.659 42.059 0.463 0.000 1.310 407 L HN 0.559 nan 8.230 nan 0.000 0.416 408 I N 2.976 123.380 120.570 -0.277 0.000 2.787 408 I HA 0.458 4.679 4.170 0.085 0.000 0.294 408 I C -2.742 172.639 176.117 -1.227 0.000 1.365 408 I CA -1.654 59.269 61.300 -0.627 0.000 1.029 408 I CB 3.468 40.881 38.000 -0.979 0.000 1.313 408 I HN 0.394 nan 8.210 nan 0.000 0.431 409 P HA 0.152 nan 4.420 nan 0.000 0.285 409 P C 0.524 177.693 177.300 -0.218 0.000 1.259 409 P CA -0.171 62.571 63.100 -0.597 0.000 0.794 409 P CB 1.901 33.567 31.700 -0.057 0.000 0.940 410 V N 2.597 122.405 119.914 -0.176 0.000 2.295 410 V HA -0.184 3.987 4.120 0.085 0.000 0.246 410 V C 1.305 177.460 176.094 0.102 0.000 1.049 410 V CA 1.802 64.082 62.300 -0.034 0.000 1.024 410 V CB -0.933 30.858 31.823 -0.053 0.000 0.648 410 V HN 0.589 nan 8.190 nan 0.000 0.447 411 Q N 0.047 119.852 119.800 0.009 0.000 2.278 411 Q HA 0.365 4.756 4.340 0.085 0.000 0.257 411 Q C -0.048 175.826 176.000 -0.211 0.000 0.928 411 Q CA -0.099 55.662 55.803 -0.070 0.000 0.932 411 Q CB 1.726 30.447 28.738 -0.028 0.000 1.221 411 Q HN 0.363 nan 8.270 nan 0.000 0.434 412 T N 1.086 115.353 114.554 -0.479 0.000 2.913 412 T HA 0.048 4.449 4.350 0.085 0.000 0.287 412 T C 1.047 175.613 174.700 -0.224 0.000 1.008 412 T CA -0.418 61.392 62.100 -0.483 0.000 1.067 412 T CB 0.865 69.277 68.868 -0.759 0.000 0.996 412 T HN 0.510 nan 8.240 nan 0.000 0.513 413 Q N 1.578 121.291 119.800 -0.145 0.000 2.369 413 Q HA -0.008 4.383 4.340 0.085 0.000 0.206 413 Q C 0.027 175.706 176.000 -0.535 0.000 0.963 413 Q CA 1.129 56.765 55.803 -0.279 0.000 0.894 413 Q CB 0.082 28.703 28.738 -0.196 0.000 0.965 413 Q HN 0.654 nan 8.270 nan 0.000 0.475 414 H N 0.368 119.394 119.070 -0.073 0.000 2.448 414 H HA 0.199 4.806 4.556 0.085 0.000 0.237 414 H C -2.098 173.170 175.328 -0.100 0.000 1.391 414 H CA -1.692 54.306 56.048 -0.083 0.000 1.477 414 H CB 1.070 30.779 29.762 -0.089 0.000 1.520 414 H HN 0.030 nan 8.280 nan 0.000 0.502 415 P HA 0.064 nan 4.420 nan 0.000 0.225 415 P C 0.791 178.096 177.300 0.007 0.000 1.768 415 P CA -0.174 62.917 63.100 -0.015 0.000 0.943 415 P CB -0.830 30.850 31.700 -0.034 0.000 1.936 416 I N -3.056 117.511 120.570 -0.005 0.000 3.060 416 I HA 0.212 4.433 4.170 0.085 0.000 0.285 416 I C 0.744 176.880 176.117 0.031 0.000 1.190 416 I CA -0.649 60.636 61.300 -0.026 0.000 1.363 416 I CB 0.050 37.970 38.000 -0.133 0.000 1.396 416 I HN -0.040 nan 8.210 nan 0.000 0.607 417 R N 2.174 122.698 120.500 0.039 0.000 3.405 417 R HA -0.208 4.183 4.340 0.085 0.000 0.258 417 R C -0.012 176.329 176.300 0.067 0.000 1.030 417 R CA 1.014 57.159 56.100 0.075 0.000 0.691 417 R CB -2.011 28.383 30.300 0.157 0.000 1.093 417 R HN 0.929 nan 8.270 nan 0.000 0.448 418 K N -1.695 118.731 120.400 0.042 0.000 3.016 418 K HA -0.289 4.082 4.320 0.085 0.000 0.262 418 K C 0.842 177.470 176.600 0.047 0.000 1.043 418 K CA 1.079 57.387 56.287 0.034 0.000 0.761 418 K CB -1.669 30.847 32.500 0.026 0.000 1.230 418 K HN 0.910 nan 8.250 nan 0.000 0.485 419 G N -0.177 108.664 108.800 0.068 0.000 2.157 419 G HA2 -0.334 3.677 3.960 0.085 0.000 0.239 419 G HA3 -0.334 3.677 3.960 0.085 0.000 0.239 419 G C 0.593 175.566 174.900 0.123 0.000 0.982 419 G CA 0.315 45.472 45.100 0.095 0.000 0.650 419 G HN 0.256 nan 8.290 nan 0.000 0.527 420 L N 0.505 121.802 121.223 0.123 0.000 2.012 420 L HA 0.035 4.426 4.340 0.085 0.000 0.210 420 L C 2.497 179.424 176.870 0.094 0.000 1.073 420 L CA 2.975 57.869 54.840 0.090 0.000 0.748 420 L CB -0.618 41.481 42.059 0.067 0.000 0.891 420 L HN 0.490 nan 8.230 nan 0.000 0.431 421 H N -2.084 117.015 119.070 0.048 0.000 2.353 421 H HA -0.192 4.414 4.556 0.085 0.000 0.300 421 H C 2.102 177.487 175.328 0.096 0.000 1.090 421 H CA 1.837 57.918 56.048 0.055 0.000 1.327 421 H CB -0.024 29.765 29.762 0.046 0.000 1.383 421 H HN 0.503 nan 8.280 nan 0.000 0.508 422 H N 1.081 120.231 119.070 0.133 0.000 2.423 422 H HA -0.040 4.567 4.556 0.085 0.000 0.297 422 H C 2.385 177.736 175.328 0.038 0.000 1.075 422 H CA 1.332 57.422 56.048 0.070 0.000 1.342 422 H CB 0.164 29.951 29.762 0.042 0.000 1.395 422 H HN 0.154 nan 8.280 nan 0.000 0.530 423 K N 0.114 120.542 120.400 0.048 0.000 2.032 423 K HA -0.130 4.241 4.320 0.085 0.000 0.209 423 K C 2.025 178.598 176.600 -0.045 0.000 1.048 423 K CA 1.882 58.156 56.287 -0.022 0.000 0.927 423 K CB -0.169 32.334 32.500 0.005 0.000 0.712 423 K HN 0.290 nan 8.250 nan 0.000 0.441 424 I N 0.901 121.458 120.570 -0.022 0.000 2.226 424 I HA -0.273 3.948 4.170 0.085 0.000 0.245 424 I C 2.326 178.448 176.117 0.008 0.000 1.100 424 I CA 0.557 61.845 61.300 -0.020 0.000 1.374 424 I CB -0.234 37.740 38.000 -0.043 0.000 1.057 424 I HN 0.206 nan 8.210 nan 0.000 0.413 425 L N 0.700 121.929 121.223 0.010 0.000 2.012 425 L HA -0.214 4.177 4.340 0.085 0.000 0.210 425 L C 2.340 179.227 176.870 0.028 0.000 1.073 425 L CA 1.912 56.792 54.840 0.066 0.000 0.748 425 L CB -0.466 41.627 42.059 0.057 0.000 0.891 425 L HN 0.126 nan 8.230 nan 0.000 0.431 426 L N -0.903 120.217 121.223 -0.173 0.000 2.046 426 L HA -0.198 4.193 4.340 0.085 0.000 0.208 426 L C 2.660 179.517 176.870 -0.022 0.000 1.077 426 L CA 1.250 55.988 54.840 -0.170 0.000 0.747 426 L CB -0.888 41.010 42.059 -0.269 0.000 0.896 426 L HN 0.375 nan 8.230 nan 0.000 0.432 427 A N -0.028 122.776 122.820 -0.027 0.000 1.908 427 A HA -0.227 4.144 4.320 0.085 0.000 0.218 427 A C 2.117 179.706 177.584 0.009 0.000 1.181 427 A CA 1.945 53.973 52.037 -0.015 0.000 0.627 427 A CB -0.620 18.366 19.000 -0.024 0.000 0.818 427 A HN 0.481 nan 8.150 nan 0.000 0.445 428 N N -1.284 117.455 118.700 0.064 0.000 2.142 428 N HA -0.134 4.657 4.740 0.085 0.000 0.186 428 N C 1.624 177.169 175.510 0.058 0.000 1.023 428 N CA 1.544 54.665 53.050 0.118 0.000 0.852 428 N CB -0.393 38.242 38.487 0.247 0.000 0.998 428 N HN 0.567 nan 8.380 nan 0.000 0.424 429 F N 2.209 122.016 119.950 -0.240 0.000 2.091 429 F HA -0.162 4.415 4.527 0.084 0.000 0.299 429 F C 2.110 177.689 175.800 -0.368 0.000 1.103 429 F CA 1.304 58.947 58.000 -0.595 0.000 1.228 429 F CB -0.278 38.386 39.000 -0.560 0.000 0.984 429 F HN -0.079 nan 8.300 nan 0.000 0.477 430 L N -0.162 121.005 121.223 -0.094 0.000 2.072 430 L HA -0.089 4.302 4.340 0.085 0.000 0.205 430 L C 2.831 179.546 176.870 -0.259 0.000 1.079 430 L CA 1.022 55.752 54.840 -0.184 0.000 0.752 430 L CB -1.186 40.844 42.059 -0.049 0.000 0.906 430 L HN 0.224 nan 8.230 nan 0.000 0.436 431 A N -0.749 121.969 122.820 -0.170 0.000 1.933 431 A HA -0.199 4.172 4.320 0.085 0.000 0.218 431 A C 2.288 179.775 177.584 -0.163 0.000 1.175 431 A CA 1.245 53.193 52.037 -0.148 0.000 0.628 431 A CB -0.334 18.614 19.000 -0.087 0.000 0.814 431 A HN 0.373 nan 8.150 nan 0.000 0.444 432 Q N -0.389 119.312 119.800 -0.164 0.000 2.079 432 Q HA -0.134 4.257 4.340 0.085 0.000 0.200 432 Q C 2.438 178.246 176.000 -0.320 0.000 0.974 432 Q CA 2.222 57.982 55.803 -0.072 0.000 0.840 432 Q CB -0.917 27.950 28.738 0.215 0.000 0.898 432 Q HN 0.880 nan 8.270 nan 0.000 0.430 433 T N -1.789 112.357 114.554 -0.680 0.000 2.857 433 T HA -0.103 4.298 4.350 0.085 0.000 0.266 433 T C 1.720 176.193 174.700 -0.378 0.000 1.048 433 T CA 1.230 62.923 62.100 -0.679 0.000 1.139 433 T CB -0.068 68.288 68.868 -0.854 0.000 0.874 433 T HN 0.307 nan 8.240 nan 0.000 0.455 434 E N 1.497 121.499 120.200 -0.329 0.000 2.058 434 E HA -0.136 4.265 4.350 0.085 0.000 0.194 434 E C 2.481 178.971 176.600 -0.183 0.000 0.997 434 E CA 1.179 57.425 56.400 -0.256 0.000 0.801 434 E CB -0.473 29.087 29.700 -0.234 0.000 0.746 434 E HN 0.646 nan 8.360 nan 0.000 0.450 435 A N 1.014 123.750 122.820 -0.140 0.000 1.877 435 A HA -0.166 4.205 4.320 0.085 0.000 0.216 435 A C 2.231 179.832 177.584 0.028 0.000 1.186 435 A CA 1.261 53.253 52.037 -0.075 0.000 0.620 435 A CB -0.738 18.235 19.000 -0.045 0.000 0.822 435 A HN 0.311 nan 8.150 nan 0.000 0.443 436 L N -1.133 120.101 121.223 0.018 0.000 2.083 436 L HA -0.213 4.178 4.340 0.085 0.000 0.209 436 L C 2.869 179.722 176.870 -0.027 0.000 1.083 436 L CA 1.538 56.357 54.840 -0.035 0.000 0.752 436 L CB -0.426 41.522 42.059 -0.185 0.000 0.899 436 L HN 0.497 nan 8.230 nan 0.000 0.433 437 M N 0.126 119.685 119.600 -0.069 0.000 2.077 437 M HA -0.216 4.315 4.480 0.085 0.000 0.261 437 M C 2.304 178.598 176.300 -0.010 0.000 1.070 437 M CA 1.910 57.186 55.300 -0.041 0.000 1.125 437 M CB -0.391 32.145 32.600 -0.107 0.000 1.339 437 M HN 0.136 nan 8.290 nan 0.000 0.409 438 K N -0.656 119.718 120.400 -0.044 0.000 2.076 438 K HA 0.055 4.426 4.320 0.085 0.000 0.204 438 K C 1.035 177.641 176.600 0.011 0.000 1.051 438 K CA 1.091 57.359 56.287 -0.032 0.000 0.949 438 K CB -0.209 32.242 32.500 -0.081 0.000 0.726 438 K HN 0.574 nan 8.250 nan 0.000 0.443 439 G N 1.228 110.042 108.800 0.023 0.000 2.641 439 G HA2 -0.330 3.681 3.960 0.085 0.000 0.254 439 G HA3 -0.330 3.681 3.960 0.085 0.000 0.254 439 G C -0.776 174.146 174.900 0.037 0.000 1.315 439 G CA 0.279 45.435 45.100 0.093 0.000 0.907 439 G HN 0.380 nan 8.290 nan 0.000 0.572 440 K N -0.544 119.937 120.400 0.135 0.000 2.656 440 K HA 0.500 4.871 4.320 0.085 0.000 0.253 440 K C -0.023 176.651 176.600 0.124 0.000 1.002 440 K CA -0.804 55.544 56.287 0.102 0.000 0.880 440 K CB 0.746 33.317 32.500 0.118 0.000 1.232 440 K HN 0.574 nan 8.250 nan 0.000 0.456 441 L N 5.478 126.744 121.223 0.073 0.000 2.467 441 L HA 0.167 4.558 4.340 0.085 0.000 0.270 441 L C -1.467 175.437 176.870 0.056 0.000 1.205 441 L CA -1.667 53.209 54.840 0.059 0.000 0.828 441 L CB 0.460 42.543 42.059 0.040 0.000 1.101 441 L HN 0.550 nan 8.230 nan 0.000 0.479 442 P HA -0.213 nan 4.420 nan 0.000 0.216 442 P C 1.040 178.358 177.300 0.030 0.000 1.154 442 P CA 1.207 64.327 63.100 0.033 0.000 0.865 442 P CB 0.196 31.908 31.700 0.020 0.000 0.789 443 E N -0.369 119.846 120.200 0.026 0.000 2.150 443 E HA -0.172 4.229 4.350 0.085 0.000 0.193 443 E C 1.943 178.556 176.600 0.022 0.000 0.985 443 E CA 1.081 57.493 56.400 0.021 0.000 0.814 443 E CB -0.446 29.264 29.700 0.017 0.000 0.752 443 E HN 0.457 nan 8.360 nan 0.000 0.466 444 E N 0.507 120.723 120.200 0.026 0.000 2.072 444 E HA -0.096 4.305 4.350 0.085 0.000 0.191 444 E C 2.019 178.637 176.600 0.029 0.000 0.985 444 E CA 0.985 57.399 56.400 0.022 0.000 0.801 444 E CB -0.073 29.640 29.700 0.020 0.000 0.750 444 E HN 0.191 nan 8.360 nan 0.000 0.452 445 A N 1.460 124.308 122.820 0.046 0.000 1.933 445 A HA -0.200 4.171 4.320 0.085 0.000 0.218 445 A C 2.086 179.694 177.584 0.040 0.000 1.175 445 A CA 1.421 53.492 52.037 0.056 0.000 0.628 445 A CB -0.434 18.613 19.000 0.079 0.000 0.814 445 A HN 0.075 nan 8.150 nan 0.000 0.444 446 R N 0.018 120.538 120.500 0.032 0.000 2.083 446 R HA -0.164 4.227 4.340 0.085 0.000 0.237 446 R C 2.070 178.382 176.300 0.020 0.000 1.137 446 R CA 1.944 58.058 56.100 0.025 0.000 0.951 446 R CB -0.258 30.054 30.300 0.020 0.000 0.851 446 R HN 0.518 nan 8.270 nan 0.000 0.434 447 K N 0.158 120.568 120.400 0.017 0.000 2.097 447 K HA -0.159 4.212 4.320 0.085 0.000 0.206 447 K C 2.052 178.659 176.600 0.011 0.000 1.049 447 K CA 1.798 58.091 56.287 0.011 0.000 0.933 447 K CB -0.044 32.461 32.500 0.008 0.000 0.717 447 K HN 0.370 nan 8.250 nan 0.000 0.442 448 E N 0.767 120.975 120.200 0.014 0.000 2.077 448 E HA -0.157 4.244 4.350 0.085 0.000 0.193 448 E C 2.071 178.680 176.600 0.015 0.000 0.989 448 E CA 0.899 57.307 56.400 0.013 0.000 0.800 448 E CB -0.045 29.665 29.700 0.017 0.000 0.746 448 E HN 0.226 nan 8.360 nan 0.000 0.452 449 L N 0.637 121.872 121.223 0.021 0.000 2.093 449 L HA -0.203 4.188 4.340 0.085 0.000 0.208 449 L C 2.670 179.549 176.870 0.014 0.000 1.085 449 L CA 0.855 55.707 54.840 0.020 0.000 0.755 449 L CB -0.181 41.893 42.059 0.026 0.000 0.904 449 L HN 0.107 nan 8.230 nan 0.000 0.435 450 Q N 0.315 120.123 119.800 0.013 0.000 2.084 450 Q HA -0.163 4.228 4.340 0.085 0.000 0.202 450 Q C 2.187 178.191 176.000 0.007 0.000 0.978 450 Q CA 2.025 57.834 55.803 0.009 0.000 0.844 450 Q CB -0.254 28.489 28.738 0.009 0.000 0.898 450 Q HN 0.435 nan 8.270 nan 0.000 0.426 451 A N -0.106 122.718 122.820 0.006 0.000 2.015 451 A HA 0.034 4.405 4.320 0.085 0.000 0.219 451 A C 2.143 179.729 177.584 0.003 0.000 1.163 451 A CA 1.515 53.554 52.037 0.003 0.000 0.646 451 A CB -0.830 18.170 19.000 0.001 0.000 0.806 451 A HN 0.465 nan 8.150 nan 0.000 0.448 452 A N -1.734 121.088 122.820 0.005 0.000 2.168 452 A HA 0.379 4.750 4.320 0.085 0.000 0.215 452 A C 1.805 179.391 177.584 0.004 0.000 1.152 452 A CA 1.324 53.364 52.037 0.004 0.000 0.716 452 A CB -0.834 18.170 19.000 0.007 0.000 0.794 452 A HN 1.880 nan 8.150 nan 0.000 0.465 453 G N -0.783 108.020 108.800 0.004 0.000 2.130 453 G HA2 -0.196 3.815 3.960 0.085 0.000 0.216 453 G HA3 -0.196 3.815 3.960 0.085 0.000 0.216 453 G C -0.037 174.865 174.900 0.005 0.000 0.999 453 G CA 0.104 45.206 45.100 0.004 0.000 0.686 453 G HN 0.391 nan 8.290 nan 0.000 0.515 454 K N 1.499 121.903 120.400 0.007 0.000 2.350 454 K HA 0.389 4.760 4.320 0.085 0.000 0.279 454 K C 1.239 177.843 176.600 0.008 0.000 1.027 454 K CA 0.454 56.746 56.287 0.008 0.000 0.969 454 K CB 1.235 33.742 32.500 0.011 0.000 0.954 454 K HN 0.710 nan 8.250 nan 0.000 0.474 455 S N 2.480 118.184 115.700 0.007 0.000 2.584 455 S HA 0.092 4.613 4.470 0.085 0.000 0.270 455 S C -1.656 172.950 174.600 0.009 0.000 1.346 455 S CA -0.987 57.217 58.200 0.007 0.000 1.018 455 S CB 0.704 63.907 63.200 0.005 0.000 0.899 455 S HN 0.285 nan 8.310 nan 0.000 0.542 456 P HA -0.163 nan 4.420 nan 0.000 0.216 456 P C 1.397 178.704 177.300 0.011 0.000 1.154 456 P CA 1.602 64.708 63.100 0.009 0.000 0.865 456 P CB 0.044 31.748 31.700 0.008 0.000 0.789 457 E N -0.771 119.435 120.200 0.010 0.000 2.072 457 E HA -0.186 4.215 4.350 0.085 0.000 0.191 457 E C 1.453 178.062 176.600 0.014 0.000 0.985 457 E CA 1.161 57.568 56.400 0.011 0.000 0.801 457 E CB -0.303 29.402 29.700 0.009 0.000 0.750 457 E HN 0.099 nan 8.360 nan 0.000 0.452 458 D N 0.465 120.872 120.400 0.012 0.000 2.144 458 D HA -0.134 4.557 4.640 0.085 0.000 0.200 458 D C 1.958 178.270 176.300 0.020 0.000 0.978 458 D CA 0.478 54.486 54.000 0.013 0.000 0.833 458 D CB -0.126 40.679 40.800 0.008 0.000 0.961 458 D HN 0.190 nan 8.370 nan 0.000 0.470 459 L N 0.601 121.836 121.223 0.020 0.000 1.994 459 L HA -0.183 4.208 4.340 0.085 0.000 0.208 459 L C 2.145 179.034 176.870 0.032 0.000 1.071 459 L CA 1.552 56.407 54.840 0.025 0.000 0.745 459 L CB -0.047 42.024 42.059 0.019 0.000 0.892 459 L HN -0.159 nan 8.230 nan 0.000 0.431 460 E N 0.183 120.399 120.200 0.027 0.000 2.118 460 E HA -0.233 4.168 4.350 0.085 0.000 0.195 460 E C 2.144 178.769 176.600 0.042 0.000 0.992 460 E CA 1.352 57.769 56.400 0.028 0.000 0.804 460 E CB 0.007 29.719 29.700 0.020 0.000 0.741 460 E HN 0.368 nan 8.360 nan 0.000 0.458 461 K N -0.589 119.840 120.400 0.048 0.000 2.057 461 K HA -0.110 4.261 4.320 0.085 0.000 0.206 461 K C 1.922 178.603 176.600 0.134 0.000 1.050 461 K CA 0.970 57.300 56.287 0.071 0.000 0.935 461 K CB -0.146 32.381 32.500 0.044 0.000 0.715 461 K HN 0.121 nan 8.250 nan 0.000 0.439 462 L N 1.124 122.410 121.223 0.104 0.000 2.270 462 L HA -0.023 4.368 4.340 0.085 0.000 0.210 462 L C 1.933 178.900 176.870 0.162 0.000 1.104 462 L CA 0.851 55.773 54.840 0.138 0.000 0.804 462 L CB -0.397 41.696 42.059 0.058 0.000 0.937 462 L HN 0.042 nan 8.230 nan 0.000 0.450 463 L N 1.322 122.601 121.223 0.092 0.000 1.991 463 L HA -0.181 4.210 4.340 0.085 0.000 0.221 463 L C -0.563 176.323 176.870 0.026 0.000 1.079 463 L CA 2.567 57.440 54.840 0.055 0.000 0.778 463 L CB -1.908 40.170 42.059 0.032 0.000 0.893 463 L HN 0.228 nan 8.230 nan 0.000 0.437 464 P HA -0.200 nan 4.420 nan 0.000 0.218 464 P C 1.250 178.434 177.300 -0.192 0.000 1.148 464 P CA 1.797 64.815 63.100 -0.137 0.000 0.822 464 P CB -0.544 31.020 31.700 -0.226 0.000 0.784 465 H N 0.020 119.065 119.070 -0.042 0.000 2.491 465 H HA 0.039 4.645 4.556 0.085 0.000 0.290 465 H C 1.523 176.790 175.328 -0.101 0.000 1.050 465 H CA 0.921 56.928 56.048 -0.069 0.000 1.309 465 H CB 0.038 29.774 29.762 -0.044 0.000 1.392 465 H HN 0.212 nan 8.280 nan 0.000 0.554 466 K N 1.020 121.452 120.400 0.053 0.000 2.404 466 K HA 0.144 4.515 4.320 0.085 0.000 0.194 466 K C 0.371 177.022 176.600 0.085 0.000 1.023 466 K CA 0.001 56.331 56.287 0.071 0.000 1.094 466 K CB 0.822 33.389 32.500 0.111 0.000 0.841 466 K HN -0.019 nan 8.250 nan 0.000 0.523 467 V N 2.233 122.139 119.914 -0.014 0.000 2.530 467 V HA 0.168 4.339 4.120 0.085 0.000 0.282 467 V C -0.214 175.840 176.094 -0.066 0.000 1.048 467 V CA -0.262 62.062 62.300 0.039 0.000 0.997 467 V CB 0.269 32.093 31.823 0.002 0.000 0.987 467 V HN -0.032 nan 8.190 nan 0.000 0.477 468 F N 2.769 122.733 119.950 0.022 0.000 2.427 468 F HA 0.411 4.989 4.527 0.085 0.000 0.348 468 F C 1.277 177.100 175.800 0.040 0.000 1.125 468 F CA -0.607 57.418 58.000 0.041 0.000 0.989 468 F CB 1.506 40.532 39.000 0.044 0.000 1.165 468 F HN 0.564 nan 8.300 nan 0.000 0.442 469 E N 2.271 122.564 120.200 0.156 0.000 2.204 469 E HA 0.081 4.482 4.350 0.085 0.000 0.194 469 E C 1.618 178.291 176.600 0.122 0.000 0.989 469 E CA 0.596 57.062 56.400 0.109 0.000 0.824 469 E CB -0.002 29.735 29.700 0.062 0.000 0.756 469 E HN 0.945 nan 8.360 nan 0.000 0.477 470 G N 1.725 110.623 108.800 0.163 0.000 2.575 470 G HA2 -0.433 3.578 3.960 0.085 0.000 0.267 470 G HA3 -0.433 3.578 3.960 0.085 0.000 0.267 470 G C 0.201 175.149 174.900 0.079 0.000 1.264 470 G CA 0.082 45.257 45.100 0.124 0.000 0.935 470 G HN 0.327 nan 8.290 nan 0.000 0.568 471 N N -1.214 117.525 118.700 0.065 0.000 2.714 471 N HA -0.179 4.612 4.740 0.085 0.000 0.250 471 N C 0.231 175.759 175.510 0.030 0.000 1.117 471 N CA 1.851 54.939 53.050 0.063 0.000 0.719 471 N CB -0.618 37.916 38.487 0.077 0.000 1.081 471 N HN 0.840 nan 8.380 nan 0.000 0.557 472 R N 0.681 121.183 120.500 0.003 0.000 2.207 472 R HA 0.384 4.775 4.340 0.085 0.000 0.334 472 R C -2.174 174.087 176.300 -0.065 0.000 1.013 472 R CA -1.445 54.625 56.100 -0.051 0.000 0.858 472 R CB 1.126 31.385 30.300 -0.068 0.000 1.094 472 R HN 0.149 nan 8.270 nan 0.000 0.457 473 P HA 0.124 nan 4.420 nan 0.000 0.279 473 P C -0.831 176.444 177.300 -0.042 0.000 1.239 473 P CA -0.347 62.734 63.100 -0.032 0.000 0.789 473 P CB 1.659 33.345 31.700 -0.024 0.000 0.933 474 T N -0.861 113.711 114.554 0.030 0.000 2.883 474 T HA 0.485 4.886 4.350 0.085 0.000 0.301 474 T C -0.547 174.246 174.700 0.155 0.000 1.158 474 T CA -0.968 61.169 62.100 0.061 0.000 1.007 474 T CB 0.980 69.801 68.868 -0.079 0.000 1.186 474 T HN 0.279 nan 8.240 nan 0.000 0.499 475 N N 0.192 119.027 118.700 0.225 0.000 2.443 475 N HA 0.602 5.393 4.740 0.085 0.000 0.295 475 N C -1.013 174.651 175.510 0.256 0.000 1.076 475 N CA -0.815 52.400 53.050 0.275 0.000 0.919 475 N CB 1.582 40.269 38.487 0.334 0.000 1.176 475 N HN 0.526 nan 8.380 nan 0.000 0.487 476 S N 1.622 117.471 115.700 0.249 0.000 2.498 476 S HA 0.467 4.988 4.470 0.085 0.000 0.317 476 S C -0.520 174.320 174.600 0.400 0.000 1.090 476 S CA -0.528 57.854 58.200 0.303 0.000 1.089 476 S CB 0.320 63.628 63.200 0.180 0.000 0.997 476 S HN 0.356 nan 8.310 nan 0.000 0.470 477 I N 3.801 124.659 120.570 0.480 0.000 2.382 477 I HA 0.413 4.634 4.170 0.085 0.000 0.285 477 I C -0.853 175.500 176.117 0.392 0.000 1.007 477 I CA -0.600 60.959 61.300 0.432 0.000 1.142 477 I CB 1.372 39.633 38.000 0.436 0.000 1.289 477 I HN 0.244 nan 8.210 nan 0.000 0.453 478 V N 7.075 127.148 119.914 0.265 0.000 2.540 478 V HA 0.579 4.750 4.120 0.085 0.000 0.302 478 V C -0.510 175.630 176.094 0.077 0.000 1.035 478 V CA -0.699 61.568 62.300 -0.055 0.000 0.873 478 V CB 1.500 33.289 31.823 -0.058 0.000 0.992 478 V HN 0.529 nan 8.190 nan 0.000 0.428 479 F N 0.010 119.984 119.950 0.039 0.000 2.599 479 F HA 0.612 5.191 4.527 0.086 0.000 0.311 479 F C 1.173 177.002 175.800 0.047 0.000 1.076 479 F CA -0.861 57.173 58.000 0.057 0.000 0.937 479 F CB 1.127 40.161 39.000 0.057 0.000 1.282 479 F HN 0.290 nan 8.300 nan 0.000 0.460 480 T N -0.583 114.107 114.554 0.227 0.000 2.665 480 T HA -0.146 4.255 4.350 0.085 0.000 0.268 480 T C 0.283 175.054 174.700 0.119 0.000 1.035 480 T CA 1.841 64.017 62.100 0.127 0.000 1.151 480 T CB -0.200 68.748 68.868 0.133 0.000 0.862 480 T HN 0.613 nan 8.240 nan 0.000 0.438 481 K N -0.434 120.104 120.400 0.230 0.000 2.587 481 K HA 0.378 4.749 4.320 0.085 0.000 0.276 481 K C -2.113 174.691 176.600 0.339 0.000 0.956 481 K CA -0.760 55.655 56.287 0.214 0.000 0.857 481 K CB 1.364 33.943 32.500 0.132 0.000 1.431 481 K HN -0.080 nan 8.250 nan 0.000 0.420 482 L N 3.960 125.380 121.223 0.329 0.000 2.399 482 L HA 0.228 4.619 4.340 0.085 0.000 0.257 482 L C -0.225 176.752 176.870 0.178 0.000 1.236 482 L CA 0.306 55.310 54.840 0.273 0.000 1.144 482 L CB -0.193 42.053 42.059 0.312 0.000 1.379 482 L HN 0.677 nan 8.230 nan 0.000 0.414 483 T N 0.623 115.244 114.554 0.112 0.000 2.847 483 T HA 0.427 4.828 4.350 0.085 0.000 0.279 483 T C -1.697 172.909 174.700 -0.156 0.000 0.984 483 T CA -1.690 60.392 62.100 -0.029 0.000 0.988 483 T CB 0.915 69.793 68.868 0.017 0.000 1.040 483 T HN 0.186 nan 8.240 nan 0.000 0.528 484 P HA -0.072 nan 4.420 nan 0.000 0.216 484 P C 1.241 178.500 177.300 -0.070 0.000 1.153 484 P CA 0.892 63.843 63.100 -0.248 0.000 0.858 484 P CB -0.143 31.374 31.700 -0.305 0.000 0.789 485 F N -0.045 119.812 119.950 -0.154 0.000 2.075 485 F HA -0.195 4.384 4.527 0.087 0.000 0.297 485 F C 2.019 177.777 175.800 -0.070 0.000 1.113 485 F CA 1.467 59.406 58.000 -0.102 0.000 1.218 485 F CB -0.494 38.424 39.000 -0.137 0.000 0.984 485 F HN -0.247 nan 8.300 nan 0.000 0.472 486 I N 0.095 120.770 120.570 0.175 0.000 2.315 486 I HA -0.227 3.994 4.170 0.085 0.000 0.248 486 I C 2.404 178.445 176.117 -0.126 0.000 1.117 486 I CA 1.038 62.358 61.300 0.033 0.000 1.404 486 I CB -1.355 36.683 38.000 0.063 0.000 1.071 486 I HN 0.292 nan 8.210 nan 0.000 0.419 487 L N 1.554 122.717 121.223 -0.100 0.000 2.042 487 L HA -0.091 4.300 4.340 0.085 0.000 0.210 487 L C 2.418 179.302 176.870 0.022 0.000 1.076 487 L CA 2.260 57.055 54.840 -0.075 0.000 0.749 487 L CB -1.217 40.808 42.059 -0.055 0.000 0.893 487 L HN 0.200 nan 8.230 nan 0.000 0.432 488 G N -1.112 107.693 108.800 0.009 0.000 2.440 488 G HA2 -0.277 3.734 3.960 0.085 0.000 0.218 488 G HA3 -0.277 3.734 3.960 0.085 0.000 0.218 488 G C 1.606 176.558 174.900 0.086 0.000 1.154 488 G CA 0.879 46.072 45.100 0.155 0.000 0.767 488 G HN 0.655 nan 8.290 nan 0.000 0.552 489 A N 0.497 123.256 122.820 -0.101 0.000 1.902 489 A HA 0.092 4.463 4.320 0.085 0.000 0.217 489 A C 2.454 180.072 177.584 0.057 0.000 1.181 489 A CA 1.319 53.328 52.037 -0.046 0.000 0.623 489 A CB -0.395 18.534 19.000 -0.119 0.000 0.818 489 A HN 0.361 nan 8.150 nan 0.000 0.443 490 L N -0.670 120.579 121.223 0.044 0.000 2.056 490 L HA -0.167 4.224 4.340 0.085 0.000 0.207 490 L C 2.484 179.593 176.870 0.398 0.000 1.078 490 L CA 1.257 56.176 54.840 0.131 0.000 0.749 490 L CB -0.520 41.542 42.059 0.005 0.000 0.901 490 L HN 0.376 nan 8.230 nan 0.000 0.433 491 I N -0.074 120.785 120.570 0.481 0.000 2.179 491 I HA -0.278 3.943 4.170 0.085 0.000 0.242 491 I C 2.807 179.269 176.117 0.574 0.000 1.088 491 I CA 1.226 62.941 61.300 0.693 0.000 1.357 491 I CB -0.523 37.815 38.000 0.564 0.000 1.051 491 I HN 0.186 nan 8.210 nan 0.000 0.409 492 A N 0.449 123.464 122.820 0.325 0.000 1.933 492 A HA -0.259 4.112 4.320 0.085 0.000 0.218 492 A C 2.417 179.982 177.584 -0.032 0.000 1.175 492 A CA 1.788 53.847 52.037 0.036 0.000 0.628 492 A CB -0.665 18.275 19.000 -0.100 0.000 0.814 492 A HN 0.466 nan 8.150 nan 0.000 0.444 493 M N -1.812 117.829 119.600 0.068 0.000 2.080 493 M HA -0.203 4.328 4.480 0.085 0.000 0.260 493 M C 1.986 178.221 176.300 -0.110 0.000 1.068 493 M CA 1.939 57.225 55.300 -0.024 0.000 1.109 493 M CB -0.261 32.282 32.600 -0.094 0.000 1.342 493 M HN 0.537 nan 8.290 nan 0.000 0.405 494 Y N 0.450 120.749 120.300 -0.002 0.000 2.314 494 Y HA -0.170 4.431 4.550 0.085 0.000 0.293 494 Y C 2.264 178.163 175.900 -0.001 0.000 1.129 494 Y CA 1.454 59.452 58.100 -0.171 0.000 1.201 494 Y CB -0.174 37.812 38.460 -0.788 0.000 0.999 494 Y HN 0.346 nan 8.280 nan 0.000 0.541 495 E N -0.613 119.769 120.200 0.304 0.000 2.070 495 E HA -0.249 4.152 4.350 0.085 0.000 0.197 495 E C 1.790 178.510 176.600 0.200 0.000 1.004 495 E CA 1.513 58.109 56.400 0.327 0.000 0.805 495 E CB -0.198 29.645 29.700 0.239 0.000 0.744 495 E HN 0.584 nan 8.360 nan 0.000 0.451 496 H N 0.378 119.488 119.070 0.066 0.000 2.428 496 H HA -0.007 4.600 4.556 0.085 0.000 0.296 496 H C 1.989 177.218 175.328 -0.164 0.000 1.062 496 H CA 0.917 56.821 56.048 -0.241 0.000 1.350 496 H CB -0.098 29.112 29.762 -0.920 0.000 1.403 496 H HN 0.107 nan 8.280 nan 0.000 0.533 497 K N 1.145 121.546 120.400 0.003 0.000 2.009 497 K HA -0.138 4.233 4.320 0.085 0.000 0.210 497 K C 2.106 178.736 176.600 0.050 0.000 1.049 497 K CA 1.444 57.729 56.287 -0.003 0.000 0.929 497 K CB -0.199 32.290 32.500 -0.017 0.000 0.714 497 K HN 0.137 nan 8.250 nan 0.000 0.440 498 I N 0.596 121.246 120.570 0.132 0.000 2.208 498 I HA -0.270 3.951 4.170 0.085 0.000 0.245 498 I C 2.326 178.536 176.117 0.156 0.000 1.097 498 I CA 1.204 62.594 61.300 0.150 0.000 1.363 498 I CB -0.327 37.813 38.000 0.233 0.000 1.051 498 I HN 0.198 nan 8.210 nan 0.000 0.413 499 F N 1.201 121.238 119.950 0.144 0.000 2.095 499 F HA -0.236 4.340 4.527 0.082 0.000 0.298 499 F C 2.356 178.231 175.800 0.125 0.000 1.104 499 F CA 1.779 59.904 58.000 0.207 0.000 1.232 499 F CB -0.484 38.758 39.000 0.403 0.000 0.987 499 F HN -0.220 nan 8.300 nan 0.000 0.475 500 V N 0.705 120.661 119.914 0.069 0.000 2.343 500 V HA -0.337 3.834 4.120 0.085 0.000 0.247 500 V C 2.357 178.280 176.094 -0.286 0.000 1.051 500 V CA 2.336 64.587 62.300 -0.083 0.000 1.036 500 V CB -0.905 30.953 31.823 0.058 0.000 0.654 500 V HN 0.437 nan 8.190 nan 0.000 0.451 501 Q N 0.011 119.612 119.800 -0.333 0.000 2.084 501 Q HA -0.154 4.237 4.340 0.085 0.000 0.202 501 Q C 2.418 178.006 176.000 -0.688 0.000 0.978 501 Q CA 1.717 57.089 55.803 -0.717 0.000 0.844 501 Q CB -0.604 27.667 28.738 -0.779 0.000 0.898 501 Q HN 0.722 nan 8.270 nan 0.000 0.426 502 G N 1.296 109.935 108.800 -0.269 0.000 2.440 502 G HA2 -0.229 3.782 3.960 0.085 0.000 0.218 502 G HA3 -0.229 3.782 3.960 0.085 0.000 0.218 502 G C 1.391 176.233 174.900 -0.096 0.000 1.154 502 G CA 0.612 45.685 45.100 -0.045 0.000 0.767 502 G HN 0.163 nan 8.290 nan 0.000 0.552 503 I N 0.875 121.272 120.570 -0.289 0.000 2.226 503 I HA -0.087 4.134 4.170 0.085 0.000 0.245 503 I C 2.869 178.896 176.117 -0.149 0.000 1.100 503 I CA 1.031 62.193 61.300 -0.230 0.000 1.374 503 I CB -0.973 36.804 38.000 -0.372 0.000 1.057 503 I HN 0.248 nan 8.210 nan 0.000 0.413 504 M N -1.266 118.181 119.600 -0.254 0.000 2.229 504 M HA -0.205 4.326 4.480 0.085 0.000 0.264 504 M C 1.894 178.095 176.300 -0.164 0.000 1.063 504 M CA 1.547 56.691 55.300 -0.261 0.000 1.114 504 M CB -0.358 32.006 32.600 -0.392 0.000 1.387 504 M HN 0.268 nan 8.290 nan 0.000 0.420 505 W N 0.249 121.510 121.300 -0.065 0.000 3.047 505 W HA 0.018 4.728 4.660 0.083 0.000 0.250 505 W C 0.478 177.036 176.519 0.064 0.000 1.314 505 W CA 0.418 57.767 57.345 0.006 0.000 1.540 505 W CB -0.858 28.664 29.460 0.104 0.000 1.127 505 W HN 0.369 nan 8.180 nan 0.000 0.679 506 D N -0.000 120.524 120.400 0.207 0.000 2.981 506 D HA -0.204 4.487 4.640 0.085 0.000 0.223 506 D C 0.002 176.437 176.300 0.224 0.000 1.151 506 D CA 0.944 55.041 54.000 0.163 0.000 0.827 506 D CB -1.399 39.474 40.800 0.121 0.000 1.101 506 D HN 0.276 nan 8.370 nan 0.000 0.426 507 I N -3.990 116.734 120.570 0.257 0.000 2.947 507 I HA 0.540 4.761 4.170 0.085 0.000 0.314 507 I C 0.448 176.704 176.117 0.232 0.000 1.028 507 I CA -1.070 60.381 61.300 0.252 0.000 1.077 507 I CB 1.258 39.386 38.000 0.213 0.000 1.274 507 I HN -0.147 nan 8.210 nan 0.000 0.485 508 N N 1.762 120.545 118.700 0.138 0.000 2.437 508 N HA 0.229 5.020 4.740 0.085 0.000 0.243 508 N C 0.122 175.579 175.510 -0.088 0.000 1.041 508 N CA -0.081 52.941 53.050 -0.046 0.000 0.940 508 N CB 1.007 39.275 38.487 -0.364 0.000 1.133 508 N HN 0.651 nan 8.380 nan 0.000 0.506 509 S N 2.525 118.067 115.700 -0.263 0.000 2.555 509 S HA 0.071 4.592 4.470 0.085 0.000 0.230 509 S C 0.573 174.777 174.600 -0.660 0.000 0.978 509 S CA 0.481 58.345 58.200 -0.559 0.000 0.934 509 S CB -0.201 62.461 63.200 -0.898 0.000 0.766 509 S HN 0.621 nan 8.310 nan 0.000 0.533 510 F N 0.936 120.944 119.950 0.096 0.000 2.706 510 F HA 0.258 4.832 4.527 0.079 0.000 0.313 510 F C 0.608 176.407 175.800 -0.003 0.000 1.096 510 F CA -0.868 57.193 58.000 0.101 0.000 1.219 510 F CB 0.360 39.423 39.000 0.104 0.000 1.051 510 F HN 0.090 nan 8.300 nan 0.000 0.568 511 D N -0.161 120.238 120.400 -0.001 0.000 2.487 511 D HA 0.321 5.012 4.640 0.085 0.000 0.262 511 D C -0.129 176.020 176.300 -0.252 0.000 1.130 511 D CA -0.572 53.291 54.000 -0.228 0.000 1.038 511 D CB 0.572 41.154 40.800 -0.362 0.000 1.142 511 D HN 0.046 nan 8.370 nan 0.000 0.575 512 Q N -0.710 118.808 119.800 -0.470 0.000 3.693 512 Q HA 0.108 4.499 4.340 0.085 0.000 0.226 512 Q C -0.776 175.085 176.000 -0.230 0.000 0.757 512 Q CA -0.538 55.115 55.803 -0.250 0.000 0.891 512 Q CB -1.305 27.344 28.738 -0.149 0.000 1.561 512 Q HN 0.768 nan 8.270 nan 0.000 0.390 513 W N 0.896 122.226 121.300 0.050 0.000 2.465 513 W HA 0.093 4.767 4.660 0.023 0.000 0.268 513 W C 1.940 178.488 176.519 0.049 0.000 1.242 513 W CA 0.896 58.272 57.345 0.051 0.000 1.248 513 W CB 0.236 29.730 29.460 0.057 0.000 1.118 513 W HN 0.613 nan 8.180 nan 0.000 0.587 514 G N 0.425 109.358 108.800 0.222 0.000 2.776 514 G HA2 -0.111 3.900 3.960 0.085 0.000 0.209 514 G HA3 -0.111 3.900 3.960 0.085 0.000 0.209 514 G C 1.225 176.178 174.900 0.089 0.000 1.145 514 G CA 1.101 46.288 45.100 0.145 0.000 0.791 514 G HN 0.299 nan 8.290 nan 0.000 0.530 515 V N -3.002 116.960 119.914 0.080 0.000 3.650 515 V HA 0.277 4.448 4.120 0.085 0.000 0.271 515 V C 1.859 177.994 176.094 0.069 0.000 1.281 515 V CA 1.168 63.498 62.300 0.049 0.000 1.120 515 V CB 0.344 32.177 31.823 0.016 0.000 0.856 515 V HN 0.351 nan 8.190 nan 0.000 0.443 516 E N 0.535 120.805 120.200 0.116 0.000 2.047 516 E HA -0.215 4.186 4.350 0.085 0.000 0.191 516 E C 2.054 178.704 176.600 0.084 0.000 0.987 516 E CA 1.678 58.150 56.400 0.121 0.000 0.799 516 E CB -0.099 29.713 29.700 0.187 0.000 0.752 516 E HN 0.561 nan 8.360 nan 0.000 0.449 517 L N 0.576 121.846 121.223 0.077 0.000 2.042 517 L HA -0.063 4.328 4.340 0.085 0.000 0.210 517 L C 2.200 179.096 176.870 0.042 0.000 1.076 517 L CA 2.412 57.286 54.840 0.056 0.000 0.749 517 L CB -0.945 41.143 42.059 0.049 0.000 0.893 517 L HN 0.205 nan 8.230 nan 0.000 0.432 518 G N -0.884 107.937 108.800 0.035 0.000 2.422 518 G HA2 -0.269 3.742 3.960 0.085 0.000 0.218 518 G HA3 -0.269 3.742 3.960 0.085 0.000 0.218 518 G C 1.686 176.600 174.900 0.024 0.000 1.146 518 G CA 0.889 46.002 45.100 0.022 0.000 0.769 518 G HN 0.428 nan 8.290 nan 0.000 0.547 519 K N -0.007 120.412 120.400 0.031 0.000 2.057 519 K HA -0.081 4.290 4.320 0.085 0.000 0.207 519 K C 2.750 179.370 176.600 0.034 0.000 1.049 519 K CA 1.334 57.639 56.287 0.030 0.000 0.931 519 K CB -0.186 32.335 32.500 0.035 0.000 0.714 519 K HN 0.355 nan 8.250 nan 0.000 0.440 520 Q N 0.627 120.452 119.800 0.042 0.000 2.050 520 Q HA -0.106 4.285 4.340 0.085 0.000 0.202 520 Q C 2.181 178.208 176.000 0.045 0.000 0.980 520 Q CA 1.233 57.062 55.803 0.043 0.000 0.840 520 Q CB -0.090 28.676 28.738 0.046 0.000 0.898 520 Q HN 0.297 nan 8.270 nan 0.000 0.424 521 L N -0.053 121.197 121.223 0.045 0.000 2.141 521 L HA -0.114 4.277 4.340 0.085 0.000 0.209 521 L C 2.431 179.328 176.870 0.045 0.000 1.094 521 L CA 0.687 55.560 54.840 0.055 0.000 0.763 521 L CB -0.560 41.528 42.059 0.048 0.000 0.908 521 L HN 0.217 nan 8.230 nan 0.000 0.437 522 A N -0.149 122.688 122.820 0.028 0.000 1.930 522 A HA -0.152 4.219 4.320 0.085 0.000 0.217 522 A C 2.312 179.912 177.584 0.027 0.000 1.175 522 A CA 1.167 53.215 52.037 0.018 0.000 0.627 522 A CB -0.223 18.784 19.000 0.011 0.000 0.815 522 A HN 0.164 nan 8.150 nan 0.000 0.443 523 K N 0.279 120.698 120.400 0.032 0.000 2.147 523 K HA -0.113 4.258 4.320 0.085 0.000 0.205 523 K C 1.818 178.444 176.600 0.042 0.000 1.049 523 K CA 1.421 57.728 56.287 0.033 0.000 0.936 523 K CB -0.244 32.275 32.500 0.032 0.000 0.722 523 K HN 0.521 nan 8.250 nan 0.000 0.446 524 K N 0.314 120.749 120.400 0.058 0.000 2.103 524 K HA 0.022 4.393 4.320 0.085 0.000 0.204 524 K C 2.210 178.872 176.600 0.103 0.000 1.052 524 K CA 0.795 57.130 56.287 0.080 0.000 0.945 524 K CB -0.011 32.553 32.500 0.106 0.000 0.722 524 K HN 0.081 nan 8.250 nan 0.000 0.443 525 I N 0.957 121.580 120.570 0.088 0.000 2.500 525 I HA -0.176 4.045 4.170 0.085 0.000 0.252 525 I C 2.127 178.270 176.117 0.044 0.000 1.142 525 I CA 0.776 62.116 61.300 0.065 0.000 1.451 525 I CB -0.117 37.872 38.000 -0.018 0.000 1.093 525 I HN 0.191 nan 8.210 nan 0.000 0.430 526 E N 1.329 121.549 120.200 0.033 0.000 2.055 526 E HA -0.253 4.148 4.350 0.085 0.000 0.209 526 E C -0.620 175.996 176.600 0.027 0.000 1.036 526 E CA 2.091 58.506 56.400 0.025 0.000 0.849 526 E CB -1.061 28.652 29.700 0.022 0.000 0.767 526 E HN 0.406 nan 8.360 nan 0.000 0.461 527 P HA -0.107 nan 4.420 nan 0.000 0.229 527 P C 0.440 177.759 177.300 0.033 0.000 1.160 527 P CA 1.184 64.301 63.100 0.028 0.000 0.777 527 P CB 0.004 31.720 31.700 0.027 0.000 0.814 528 E N -0.095 120.133 120.200 0.047 0.000 2.274 528 E HA -0.021 4.380 4.350 0.085 0.000 0.194 528 E C 1.938 178.563 176.600 0.040 0.000 0.996 528 E CA 0.470 56.904 56.400 0.055 0.000 0.840 528 E CB -0.403 29.357 29.700 0.100 0.000 0.772 528 E HN 0.311 nan 8.360 nan 0.000 0.491 529 L N 0.936 122.177 121.223 0.030 0.000 2.376 529 L HA -0.022 4.369 4.340 0.085 0.000 0.219 529 L C 0.802 177.681 176.870 0.015 0.000 1.133 529 L CA 0.377 55.229 54.840 0.020 0.000 0.816 529 L CB -0.121 41.947 42.059 0.014 0.000 0.933 529 L HN 0.014 nan 8.230 nan 0.000 0.449 530 E N 0.128 120.337 120.200 0.016 0.000 2.360 530 E HA 0.360 4.761 4.350 0.085 0.000 0.269 530 E C 0.607 177.214 176.600 0.011 0.000 1.022 530 E CA 0.621 57.028 56.400 0.012 0.000 0.887 530 E CB 0.582 30.290 29.700 0.012 0.000 0.990 530 E HN 0.229 nan 8.360 nan 0.000 0.426 531 G N 1.784 110.587 108.800 0.006 0.000 2.760 531 G HA2 -0.258 3.753 3.960 0.085 0.000 0.246 531 G HA3 -0.258 3.753 3.960 0.085 0.000 0.246 531 G C 0.488 175.390 174.900 0.003 0.000 1.359 531 G CA -0.156 44.946 45.100 0.005 0.000 0.861 531 G HN 0.637 nan 8.290 nan 0.000 0.541 532 S N -1.225 114.476 115.700 0.002 0.000 2.517 532 S HA 0.429 4.950 4.470 0.085 0.000 0.214 532 S C 1.410 176.012 174.600 0.005 0.000 0.991 532 S CA 1.060 59.260 58.200 -0.000 0.000 0.906 532 S CB 0.048 63.246 63.200 -0.003 0.000 0.789 532 S HN 2.262 nan 8.310 nan 0.000 0.513 533 S N 1.972 117.677 115.700 0.009 0.000 2.562 533 S HA 0.620 5.141 4.470 0.085 0.000 0.281 533 S C 0.317 174.928 174.600 0.019 0.000 1.333 533 S CA -0.420 57.787 58.200 0.012 0.000 1.052 533 S CB 0.578 63.785 63.200 0.012 0.000 0.884 533 S HN 0.635 nan 8.310 nan 0.000 0.506 534 A N 3.041 125.873 122.820 0.020 0.000 2.425 534 A HA 0.521 4.892 4.320 0.085 0.000 0.249 534 A C 0.004 177.609 177.584 0.036 0.000 1.084 534 A CA -0.646 51.408 52.037 0.028 0.000 0.781 534 A CB 0.041 19.057 19.000 0.026 0.000 1.019 534 A HN 0.957 nan 8.150 nan 0.000 0.490 535 V N 2.373 122.319 119.914 0.052 0.000 2.394 535 V HA 0.436 4.607 4.120 0.085 0.000 0.282 535 V C 1.141 177.282 176.094 0.078 0.000 1.031 535 V CA 0.556 62.901 62.300 0.075 0.000 0.881 535 V CB 1.335 33.228 31.823 0.116 0.000 0.982 535 V HN 1.141 nan 8.190 nan 0.000 0.451 536 T N -1.511 113.076 114.554 0.055 0.000 3.091 536 T HA 0.009 4.410 4.350 0.085 0.000 0.277 536 T C 1.359 176.065 174.700 0.010 0.000 0.996 536 T CA 0.436 62.559 62.100 0.039 0.000 0.897 536 T CB 0.187 69.066 68.868 0.019 0.000 1.109 536 T HN 0.633 nan 8.240 nan 0.000 0.534 537 S N 0.529 116.211 115.700 -0.030 0.000 2.561 537 S HA 0.110 4.631 4.470 0.085 0.000 0.225 537 S C 0.665 175.055 174.600 -0.349 0.000 0.977 537 S CA -0.275 57.805 58.200 -0.201 0.000 0.926 537 S CB -0.544 62.481 63.200 -0.292 0.000 0.769 537 S HN 0.701 nan 8.310 nan 0.000 0.533 538 H N 1.490 120.563 119.070 0.006 0.000 2.960 538 H HA 0.333 4.938 4.556 0.082 0.000 0.302 538 H C -0.385 174.945 175.328 0.003 0.000 1.515 538 H CA -0.588 55.463 56.048 0.005 0.000 1.431 538 H CB 0.220 29.986 29.762 0.006 0.000 1.890 538 H HN 0.380 nan 8.280 nan 0.000 0.762 539 D N -0.184 120.308 120.400 0.154 0.000 2.362 539 D HA -0.084 4.607 4.640 0.085 0.000 0.238 539 D C 1.003 177.344 176.300 0.068 0.000 1.212 539 D CA 0.316 54.363 54.000 0.077 0.000 0.902 539 D CB 0.958 41.790 40.800 0.053 0.000 1.180 539 D HN 0.551 nan 8.370 nan 0.000 0.445 540 S N 0.389 116.112 115.700 0.039 0.000 2.419 540 S HA -0.217 4.304 4.470 0.085 0.000 0.233 540 S C 1.971 176.583 174.600 0.020 0.000 1.016 540 S CA 1.169 59.387 58.200 0.031 0.000 0.974 540 S CB -0.257 62.954 63.200 0.019 0.000 0.786 540 S HN 0.572 nan 8.310 nan 0.000 0.492 541 S N 1.580 117.285 115.700 0.009 0.000 2.345 541 S HA -0.111 4.410 4.470 0.085 0.000 0.220 541 S C 1.994 176.584 174.600 -0.016 0.000 1.031 541 S CA 1.835 60.029 58.200 -0.010 0.000 0.996 541 S CB -1.312 61.876 63.200 -0.020 0.000 0.882 541 S HN 0.672 nan 8.310 nan 0.000 0.445 542 T N 3.010 117.551 114.554 -0.021 0.000 2.684 542 T HA -0.097 4.304 4.350 0.085 0.000 0.267 542 T C 1.755 176.430 174.700 -0.042 0.000 1.036 542 T CA 1.643 63.699 62.100 -0.073 0.000 1.148 542 T CB -0.700 68.079 68.868 -0.149 0.000 0.863 542 T HN 0.419 nan 8.240 nan 0.000 0.436 543 N N 1.054 119.773 118.700 0.032 0.000 2.069 543 N HA -0.062 4.729 4.740 0.085 0.000 0.191 543 N C 2.181 177.718 175.510 0.046 0.000 1.031 543 N CA 1.480 54.568 53.050 0.063 0.000 0.852 543 N CB -0.956 37.578 38.487 0.079 0.000 1.018 543 N HN 0.514 nan 8.380 nan 0.000 0.423 544 G N 0.920 109.741 108.800 0.034 0.000 2.408 544 G HA2 -0.122 3.889 3.960 0.085 0.000 0.217 544 G HA3 -0.122 3.889 3.960 0.085 0.000 0.217 544 G C 1.700 176.636 174.900 0.060 0.000 1.150 544 G CA 0.302 45.426 45.100 0.041 0.000 0.776 544 G HN 0.225 nan 8.290 nan 0.000 0.542 545 L N 0.035 121.275 121.223 0.029 0.000 2.056 545 L HA 0.040 4.431 4.340 0.085 0.000 0.207 545 L C 2.792 179.722 176.870 0.100 0.000 1.078 545 L CA 0.582 55.450 54.840 0.046 0.000 0.749 545 L CB -0.301 41.752 42.059 -0.010 0.000 0.901 545 L HN 0.173 nan 8.230 nan 0.000 0.433 546 I N -0.918 119.683 120.570 0.051 0.000 2.226 546 I HA -0.272 3.949 4.170 0.085 0.000 0.245 546 I C 2.609 178.769 176.117 0.071 0.000 1.100 546 I CA 1.054 62.384 61.300 0.049 0.000 1.374 546 I CB -0.235 37.779 38.000 0.023 0.000 1.057 546 I HN 0.155 nan 8.210 nan 0.000 0.413 547 S N 0.561 116.311 115.700 0.083 0.000 2.368 547 S HA -0.206 4.315 4.470 0.085 0.000 0.225 547 S C 1.884 176.545 174.600 0.101 0.000 1.030 547 S CA 1.441 59.688 58.200 0.079 0.000 0.999 547 S CB -0.440 62.807 63.200 0.078 0.000 0.844 547 S HN 0.401 nan 8.310 nan 0.000 0.459 548 F N 2.007 121.954 119.950 -0.004 0.000 2.102 548 F HA -0.091 4.486 4.527 0.084 0.000 0.298 548 F C 1.857 177.654 175.800 -0.005 0.000 1.105 548 F CA 1.148 59.145 58.000 -0.005 0.000 1.239 548 F CB -0.379 38.617 39.000 -0.008 0.000 0.991 548 F HN 0.112 nan 8.300 nan 0.000 0.474 549 I N 0.384 121.016 120.570 0.102 0.000 2.163 549 I HA -0.360 3.861 4.170 0.085 0.000 0.243 549 I C 2.341 178.414 176.117 -0.073 0.000 1.085 549 I CA 1.705 63.007 61.300 0.002 0.000 1.347 549 I CB -0.483 37.550 38.000 0.055 0.000 1.044 549 I HN 0.084 nan 8.210 nan 0.000 0.408 550 K N -0.094 120.282 120.400 -0.040 0.000 2.097 550 K HA -0.199 4.172 4.320 0.085 0.000 0.205 550 K C 2.187 178.738 176.600 -0.081 0.000 1.050 550 K CA 0.937 57.198 56.287 -0.044 0.000 0.938 550 K CB -0.180 32.312 32.500 -0.014 0.000 0.718 550 K HN 0.314 nan 8.250 nan 0.000 0.442 551 Q N 0.469 120.197 119.800 -0.120 0.000 2.172 551 Q HA -0.111 4.280 4.340 0.085 0.000 0.200 551 Q C 1.592 177.462 176.000 -0.216 0.000 0.964 551 Q CA 1.262 56.976 55.803 -0.148 0.000 0.855 551 Q CB 0.414 29.067 28.738 -0.142 0.000 0.918 551 Q HN 0.293 nan 8.270 nan 0.000 0.444 552 Q N -0.343 119.261 119.800 -0.327 0.000 2.384 552 Q HA 0.015 4.406 4.340 0.085 0.000 0.207 552 Q C 1.697 177.581 176.000 -0.192 0.000 0.904 552 Q CA 0.274 55.868 55.803 -0.348 0.000 0.933 552 Q CB 0.296 28.643 28.738 -0.653 0.000 1.077 552 Q HN 0.478 nan 8.270 nan 0.000 0.522 553 R N -0.011 120.405 120.500 -0.139 0.000 2.280 553 R HA 0.010 4.401 4.340 0.085 0.000 0.207 553 R C 0.351 176.616 176.300 -0.059 0.000 1.043 553 R CA 1.072 57.124 56.100 -0.081 0.000 1.006 553 R CB 0.150 30.417 30.300 -0.055 0.000 0.885 553 R HN -0.053 nan 8.270 nan 0.000 0.467 554 D N 0.837 121.199 120.400 -0.063 0.000 2.379 554 D HA 0.036 4.727 4.640 0.085 0.000 0.208 554 D C -0.178 176.097 176.300 -0.042 0.000 1.065 554 D CA 0.331 54.304 54.000 -0.044 0.000 0.848 554 D CB 0.573 41.350 40.800 -0.039 0.000 0.949 554 D HN 0.101 nan 8.370 nan 0.000 0.509 555 T N 1.714 116.235 114.554 -0.055 0.000 2.888 555 T HA 0.080 4.481 4.350 0.085 0.000 0.301 555 T C 0.537 175.219 174.700 -0.031 0.000 1.001 555 T CA 0.128 62.200 62.100 -0.046 0.000 1.147 555 T CB 1.108 69.939 68.868 -0.061 0.000 0.931 555 T HN -0.133 nan 8.240 nan 0.000 0.541 556 K N 3.467 123.854 120.400 -0.022 0.000 2.276 556 K HA 0.519 4.890 4.320 0.085 0.000 0.285 556 K C -0.325 176.268 176.600 -0.010 0.000 1.062 556 K CA -0.225 56.053 56.287 -0.014 0.000 0.918 556 K CB 0.574 33.068 32.500 -0.010 0.000 1.055 556 K HN 0.441 nan 8.250 nan 0.000 0.477 557 L N 0.000 121.219 121.223 -0.007 0.000 2.949 557 L HA 0.000 4.391 4.340 0.085 0.000 0.249 557 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 557 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 557 L HN 0.000 nan 8.230 nan 0.000 0.502