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 2cxt_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 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.644 32.600 0.074 0.000 1.302 2 A N -0.098 122.777 122.820 0.091 0.000 2.313 2 A HA 0.911 5.281 4.320 0.083 0.000 0.323 2 A C 0.817 178.457 177.584 0.093 0.000 1.133 2 A CA 0.015 52.117 52.037 0.107 0.000 0.847 2 A CB 1.196 20.306 19.000 0.183 0.000 1.308 2 A HN 1.099 nan 8.150 nan 0.000 0.475 3 A N -0.210 122.658 122.820 0.079 0.000 1.908 3 A HA -0.073 4.296 4.320 0.083 0.000 0.218 3 A C 1.939 179.518 177.584 -0.009 0.000 1.181 3 A CA 2.088 54.147 52.037 0.036 0.000 0.627 3 A CB -0.763 18.256 19.000 0.031 0.000 0.818 3 A HN 1.271 nan 8.150 nan 0.000 0.445 4 L N 0.366 121.541 121.223 -0.080 0.000 2.027 4 L HA -0.122 4.268 4.340 0.083 0.000 0.206 4 L C 2.728 179.423 176.870 -0.290 0.000 1.074 4 L CA 2.979 57.633 54.840 -0.310 0.000 0.745 4 L CB -0.948 40.706 42.059 -0.675 0.000 0.898 4 L HN 0.550 nan 8.230 nan 0.000 0.433 5 T N -3.452 111.010 114.554 -0.154 0.000 2.951 5 T HA -0.137 4.263 4.350 0.083 0.000 0.268 5 T C 1.995 176.802 174.700 0.179 0.000 1.073 5 T CA 0.967 63.128 62.100 0.102 0.000 1.134 5 T CB -0.464 68.507 68.868 0.172 0.000 0.884 5 T HN 0.330 nan 8.240 nan 0.000 0.479 6 R N 1.316 121.879 120.500 0.105 0.000 2.236 6 R HA 0.153 4.543 4.340 0.083 0.000 0.208 6 R C 0.966 177.325 176.300 0.098 0.000 1.036 6 R CA 0.031 56.188 56.100 0.094 0.000 1.001 6 R CB -0.120 30.218 30.300 0.063 0.000 0.896 6 R HN 0.387 nan 8.270 nan 0.000 0.464 7 N N 1.780 120.548 118.700 0.112 0.000 2.475 7 N HA -0.003 4.787 4.740 0.083 0.000 0.267 7 N C -1.794 173.803 175.510 0.146 0.000 1.169 7 N CA -1.309 51.806 53.050 0.109 0.000 0.947 7 N CB 1.436 39.977 38.487 0.090 0.000 1.061 7 N HN -0.082 nan 8.380 nan 0.000 0.466 8 P HA -0.095 nan 4.420 nan 0.000 0.221 8 P C 0.663 178.009 177.300 0.077 0.000 1.150 8 P CA 1.161 64.308 63.100 0.078 0.000 0.800 8 P CB 0.560 32.290 31.700 0.051 0.000 0.787 9 Q N -1.188 118.662 119.800 0.083 0.000 2.119 9 Q HA -0.072 4.317 4.340 0.083 0.000 0.201 9 Q C 1.947 178.012 176.000 0.109 0.000 0.972 9 Q CA 1.121 56.967 55.803 0.071 0.000 0.847 9 Q CB -1.185 27.585 28.738 0.053 0.000 0.903 9 Q HN 0.220 nan 8.270 nan 0.000 0.433 10 F N 0.874 120.837 119.950 0.021 0.000 2.113 10 F HA -0.183 4.395 4.527 0.085 0.000 0.297 10 F C 1.914 177.751 175.800 0.062 0.000 1.103 10 F CA 1.315 59.337 58.000 0.037 0.000 1.248 10 F CB -0.012 38.999 39.000 0.018 0.000 0.999 10 F HN 0.013 nan 8.300 nan 0.000 0.475 11 Q N 0.805 120.585 119.800 -0.034 0.000 2.170 11 Q HA -0.222 4.168 4.340 0.083 0.000 0.203 11 Q C 2.291 178.233 176.000 -0.095 0.000 0.976 11 Q CA 1.511 57.245 55.803 -0.115 0.000 0.858 11 Q CB -0.571 28.185 28.738 0.031 0.000 0.907 11 Q HN 0.510 nan 8.270 nan 0.000 0.433 12 K N 0.500 120.884 120.400 -0.026 0.000 2.026 12 K HA -0.152 4.217 4.320 0.083 0.000 0.208 12 K C 2.143 178.775 176.600 0.053 0.000 1.048 12 K CA 0.811 57.113 56.287 0.026 0.000 0.929 12 K CB -0.138 32.383 32.500 0.035 0.000 0.713 12 K HN 0.106 nan 8.250 nan 0.000 0.439 13 L N 1.304 122.522 121.223 -0.008 0.000 2.017 13 L HA -0.166 4.223 4.340 0.083 0.000 0.208 13 L C 2.215 179.160 176.870 0.125 0.000 1.073 13 L CA 1.289 56.166 54.840 0.061 0.000 0.745 13 L CB -0.481 41.599 42.059 0.035 0.000 0.894 13 L HN 0.222 nan 8.230 nan 0.000 0.432 14 L N -0.581 120.528 121.223 -0.190 0.000 2.046 14 L HA -0.168 4.222 4.340 0.083 0.000 0.208 14 L C 2.501 179.382 176.870 0.019 0.000 1.077 14 L CA 1.656 56.380 54.840 -0.192 0.000 0.747 14 L CB -0.784 40.982 42.059 -0.488 0.000 0.896 14 L HN 0.318 nan 8.230 nan 0.000 0.432 15 E N -1.187 119.030 120.200 0.028 0.000 2.077 15 E HA -0.284 4.115 4.350 0.083 0.000 0.193 15 E C 1.974 178.651 176.600 0.128 0.000 0.989 15 E CA 1.332 57.769 56.400 0.061 0.000 0.800 15 E CB -0.534 29.193 29.700 0.046 0.000 0.746 15 E HN 0.646 nan 8.360 nan 0.000 0.452 16 W N 1.196 122.519 121.300 0.037 0.000 2.335 16 W HA -0.226 4.483 4.660 0.082 0.000 0.311 16 W C 2.481 179.067 176.519 0.112 0.000 1.213 16 W CA 2.150 59.538 57.345 0.072 0.000 1.274 16 W CB -0.468 29.044 29.460 0.087 0.000 1.148 16 W HN 0.273 nan 8.180 nan 0.000 0.498 17 H N 0.472 119.832 119.070 0.484 0.000 2.319 17 H HA -0.169 4.437 4.556 0.083 0.000 0.299 17 H C 2.325 177.620 175.328 -0.055 0.000 1.092 17 H CA 2.260 58.461 56.048 0.255 0.000 1.302 17 H CB -0.285 29.459 29.762 -0.030 0.000 1.373 17 H HN 0.151 nan 8.280 nan 0.000 0.497 18 R N -0.133 120.398 120.500 0.052 0.000 2.083 18 R HA -0.112 4.278 4.340 0.083 0.000 0.237 18 R C 2.500 178.707 176.300 -0.154 0.000 1.137 18 R CA 1.382 57.457 56.100 -0.042 0.000 0.951 18 R CB -0.199 30.099 30.300 -0.003 0.000 0.851 18 R HN 0.372 nan 8.270 nan 0.000 0.434 19 A N 0.190 122.892 122.820 -0.196 0.000 1.970 19 A HA -0.035 4.335 4.320 0.083 0.000 0.216 19 A C 1.479 178.831 177.584 -0.386 0.000 1.170 19 A CA 1.067 52.949 52.037 -0.259 0.000 0.645 19 A CB 0.044 18.893 19.000 -0.251 0.000 0.816 19 A HN 0.301 nan 8.150 nan 0.000 0.447 20 N N -1.037 117.297 118.700 -0.610 0.000 2.239 20 N HA -0.036 4.754 4.740 0.083 0.000 0.208 20 N C 1.739 176.942 175.510 -0.511 0.000 1.200 20 N CA 1.067 53.638 53.050 -0.799 0.000 0.895 20 N CB 0.203 37.596 38.487 -1.822 0.000 1.085 20 N HN 0.528 nan 8.380 nan 0.000 0.500 21 S N 1.126 116.594 115.700 -0.387 0.000 2.399 21 S HA -0.023 4.496 4.470 0.083 0.000 0.231 21 S C 2.093 176.668 174.600 -0.041 0.000 1.022 21 S CA 0.979 59.094 58.200 -0.141 0.000 0.983 21 S CB -0.238 62.561 63.200 -0.668 0.000 0.803 21 S HN 0.230 nan 8.310 nan 0.000 0.480 22 A N 2.247 124.996 122.820 -0.119 0.000 2.125 22 A HA -0.033 4.336 4.320 0.083 0.000 0.219 22 A C 1.810 179.394 177.584 -0.000 0.000 1.156 22 A CA 1.428 53.445 52.037 -0.034 0.000 0.671 22 A CB -0.906 18.058 19.000 -0.060 0.000 0.794 22 A HN 0.781 nan 8.150 nan 0.000 0.459 23 N N -0.827 117.860 118.700 -0.022 0.000 2.336 23 N HA 0.220 5.010 4.740 0.083 0.000 0.189 23 N C -0.436 175.114 175.510 0.066 0.000 1.113 23 N CA -0.166 52.886 53.050 0.004 0.000 0.858 23 N CB 0.116 38.578 38.487 -0.042 0.000 0.970 23 N HN 0.373 nan 8.380 nan 0.000 0.471 24 L N 1.572 122.870 121.223 0.125 0.000 2.325 24 L HA 0.245 4.635 4.340 0.083 0.000 0.284 24 L C -0.232 176.723 176.870 0.142 0.000 1.089 24 L CA 0.096 55.041 54.840 0.175 0.000 0.836 24 L CB 0.507 42.745 42.059 0.298 0.000 1.184 24 L HN -0.063 nan 8.230 nan 0.000 0.444 25 K N 4.156 124.621 120.400 0.108 0.000 2.604 25 K HA 0.300 4.670 4.320 0.083 0.000 0.247 25 K C 0.532 177.193 176.600 0.102 0.000 0.956 25 K CA -0.502 55.844 56.287 0.098 0.000 0.896 25 K CB 2.133 34.679 32.500 0.078 0.000 1.131 25 K HN 0.475 nan 8.250 nan 0.000 0.440 26 L N 1.666 122.965 121.223 0.125 0.000 2.042 26 L HA -0.185 4.204 4.340 0.083 0.000 0.210 26 L C 2.515 179.541 176.870 0.259 0.000 1.076 26 L CA 1.542 56.492 54.840 0.183 0.000 0.749 26 L CB -0.211 41.976 42.059 0.214 0.000 0.893 26 L HN 0.624 nan 8.230 nan 0.000 0.432 27 R N 0.068 120.673 120.500 0.174 0.000 2.096 27 R HA -0.216 4.174 4.340 0.083 0.000 0.240 27 R C 2.151 178.542 176.300 0.153 0.000 1.139 27 R CA 1.955 58.145 56.100 0.149 0.000 0.952 27 R CB -0.118 30.231 30.300 0.082 0.000 0.854 27 R HN 0.464 nan 8.270 nan 0.000 0.436 28 E N 0.027 120.293 120.200 0.111 0.000 2.107 28 E HA -0.128 4.272 4.350 0.083 0.000 0.191 28 E C 2.078 178.720 176.600 0.070 0.000 0.982 28 E CA 0.761 57.210 56.400 0.083 0.000 0.809 28 E CB 0.011 29.748 29.700 0.061 0.000 0.756 28 E HN 0.285 nan 8.360 nan 0.000 0.459 29 L N -0.118 121.134 121.223 0.047 0.000 2.042 29 L HA -0.187 4.202 4.340 0.083 0.000 0.210 29 L C 2.158 178.969 176.870 -0.098 0.000 1.076 29 L CA 1.230 56.035 54.840 -0.057 0.000 0.749 29 L CB -0.346 41.618 42.059 -0.158 0.000 0.893 29 L HN 0.125 nan 8.230 nan 0.000 0.432 30 F N -0.188 119.769 119.950 0.013 0.000 2.146 30 F HA -0.162 4.414 4.527 0.082 0.000 0.298 30 F C 2.712 178.526 175.800 0.023 0.000 1.096 30 F CA 1.024 59.036 58.000 0.019 0.000 1.275 30 F CB -0.143 38.861 39.000 0.007 0.000 1.008 30 F HN 0.017 nan 8.300 nan 0.000 0.480 31 E N 0.151 120.466 120.200 0.191 0.000 2.110 31 E HA -0.177 4.223 4.350 0.083 0.000 0.193 31 E C 2.354 179.002 176.600 0.079 0.000 0.988 31 E CA 1.176 57.645 56.400 0.114 0.000 0.804 31 E CB -0.538 29.212 29.700 0.084 0.000 0.745 31 E HN 0.357 nan 8.360 nan 0.000 0.458 32 A N 0.778 123.635 122.820 0.062 0.000 2.066 32 A HA -0.095 4.274 4.320 0.083 0.000 0.218 32 A C 0.615 178.222 177.584 0.038 0.000 1.157 32 A CA 0.931 52.993 52.037 0.042 0.000 0.670 32 A CB 0.129 19.148 19.000 0.031 0.000 0.804 32 A HN 0.089 nan 8.150 nan 0.000 0.453 33 D N -2.156 118.267 120.400 0.039 0.000 2.386 33 D HA 0.407 5.096 4.640 0.083 0.000 0.247 33 D C -2.410 173.930 176.300 0.067 0.000 1.336 33 D CA -1.641 52.382 54.000 0.038 0.000 0.976 33 D CB 1.461 42.273 40.800 0.019 0.000 1.257 33 D HN -0.132 nan 8.370 nan 0.000 0.570 34 P HA -0.046 nan 4.420 nan 0.000 0.225 34 P C 0.628 178.002 177.300 0.123 0.000 1.148 34 P CA 0.620 63.783 63.100 0.105 0.000 0.779 34 P CB 0.398 32.144 31.700 0.075 0.000 0.780 35 E N -1.091 119.166 120.200 0.095 0.000 2.465 35 E HA 0.032 4.431 4.350 0.083 0.000 0.191 35 E C 1.790 178.456 176.600 0.110 0.000 1.053 35 E CA -0.026 56.430 56.400 0.092 0.000 0.869 35 E CB -0.214 29.512 29.700 0.044 0.000 0.977 35 E HN 0.274 nan 8.360 nan 0.000 0.483 36 R N 0.026 120.601 120.500 0.124 0.000 2.083 36 R HA -0.175 4.215 4.340 0.083 0.000 0.237 36 R C 2.121 178.558 176.300 0.227 0.000 1.137 36 R CA 1.375 57.544 56.100 0.115 0.000 0.951 36 R CB -0.350 29.788 30.300 -0.270 0.000 0.851 36 R HN 0.157 nan 8.270 nan 0.000 0.434 37 F N 1.985 122.032 119.950 0.162 0.000 2.095 37 F HA -0.234 4.342 4.527 0.082 0.000 0.298 37 F C 1.786 177.625 175.800 0.065 0.000 1.104 37 F CA 1.808 59.901 58.000 0.155 0.000 1.232 37 F CB -0.438 38.662 39.000 0.167 0.000 0.987 37 F HN 0.087 nan 8.300 nan 0.000 0.475 38 N N 0.847 119.517 118.700 -0.052 0.000 2.223 38 N HA -0.180 4.610 4.740 0.083 0.000 0.185 38 N C 1.291 176.645 175.510 -0.260 0.000 1.016 38 N CA 1.375 54.311 53.050 -0.190 0.000 0.863 38 N CB -0.627 37.858 38.487 -0.003 0.000 0.983 38 N HN 0.399 nan 8.380 nan 0.000 0.429 39 N N -0.394 118.165 118.700 -0.235 0.000 2.446 39 N HA 0.024 4.813 4.740 0.083 0.000 0.179 39 N C -0.181 174.853 175.510 -0.794 0.000 1.054 39 N CA 0.398 53.171 53.050 -0.461 0.000 0.905 39 N CB 0.101 38.290 38.487 -0.497 0.000 0.973 39 N HN 0.201 nan 8.380 nan 0.000 0.448 40 F N 0.233 119.911 119.950 -0.453 0.000 2.761 40 F HA 0.320 4.896 4.527 0.082 0.000 0.367 40 F C 0.125 175.154 175.800 -1.284 0.000 1.386 40 F CA -0.670 56.773 58.000 -0.927 0.000 1.177 40 F CB 0.329 38.905 39.000 -0.706 0.000 1.092 40 F HN -0.215 nan 8.300 nan 0.000 0.517 41 S N -0.028 115.279 115.700 -0.654 0.000 2.570 41 S HA 0.838 5.358 4.470 0.083 0.000 0.270 41 S C -1.339 173.212 174.600 -0.082 0.000 1.149 41 S CA -0.819 57.155 58.200 -0.377 0.000 0.837 41 S CB 2.102 64.908 63.200 -0.656 0.000 1.124 41 S HN 0.147 nan 8.310 nan 0.000 0.465 42 L N 2.366 123.648 121.223 0.099 0.000 2.372 42 L HA 0.534 4.923 4.340 0.083 0.000 0.274 42 L C -0.664 176.283 176.870 0.128 0.000 0.988 42 L CA -0.683 54.236 54.840 0.132 0.000 0.833 42 L CB 1.794 43.977 42.059 0.208 0.000 1.236 42 L HN 0.744 nan 8.230 nan 0.000 0.410 43 N N 5.159 123.930 118.700 0.117 0.000 2.527 43 N HA 0.363 5.152 4.740 0.083 0.000 0.236 43 N C -1.100 174.508 175.510 0.163 0.000 0.999 43 N CA -0.301 52.850 53.050 0.170 0.000 0.935 43 N CB 0.733 39.332 38.487 0.186 0.000 1.132 43 N HN 0.519 nan 8.380 nan 0.000 0.511 44 L N 2.522 123.820 121.223 0.125 0.000 2.276 44 L HA 0.317 4.706 4.340 0.083 0.000 0.286 44 L C 0.525 177.289 176.870 -0.176 0.000 1.061 44 L CA -0.768 54.114 54.840 0.069 0.000 0.807 44 L CB 0.713 42.826 42.059 0.090 0.000 1.177 44 L HN 0.388 nan 8.230 nan 0.000 0.429 45 N N 1.334 119.895 118.700 -0.232 0.000 2.485 45 N HA 0.106 4.896 4.740 0.083 0.000 0.243 45 N C 0.814 176.109 175.510 -0.358 0.000 0.987 45 N CA -0.341 52.350 53.050 -0.599 0.000 0.940 45 N CB 1.284 39.495 38.487 -0.460 0.000 1.122 45 N HN 0.654 nan 8.380 nan 0.000 0.509 46 T N 0.124 114.289 114.554 -0.648 0.000 3.100 46 T HA 0.062 4.462 4.350 0.083 0.000 0.253 46 T C 0.439 174.850 174.700 -0.480 0.000 1.118 46 T CA 0.045 61.570 62.100 -0.959 0.000 1.058 46 T CB -0.199 68.024 68.868 -1.075 0.000 0.953 46 T HN 0.594 nan 8.240 nan 0.000 0.515 47 N N 0.953 119.414 118.700 -0.399 0.000 2.936 47 N HA -0.163 4.627 4.740 0.083 0.000 0.236 47 N C -0.457 174.582 175.510 -0.784 0.000 0.930 47 N CA 1.582 54.355 53.050 -0.462 0.000 0.966 47 N CB -1.478 36.773 38.487 -0.394 0.000 1.090 47 N HN 0.649 nan 8.380 nan 0.000 0.592 48 H N -0.340 118.463 119.070 -0.446 0.000 2.562 48 H HA 0.520 5.125 4.556 0.083 0.000 0.249 48 H C 1.323 176.486 175.328 -0.275 0.000 1.195 48 H CA 0.638 56.383 56.048 -0.504 0.000 0.938 48 H CB 0.562 29.628 29.762 -1.160 0.000 1.891 48 H HN 0.493 nan 8.280 nan 0.000 0.595 49 G N 0.476 109.223 108.800 -0.089 0.000 2.459 49 G HA2 -0.109 3.900 3.960 0.083 0.000 0.685 49 G HA3 -0.109 3.900 3.960 0.083 0.000 0.685 49 G C -1.366 173.543 174.900 0.014 0.000 1.303 49 G CA -1.025 44.106 45.100 0.051 0.000 0.907 49 G HN 0.400 nan 8.290 nan 0.000 0.632 50 H N -0.705 118.364 119.070 -0.003 0.000 2.499 50 H HA 0.625 5.230 4.556 0.083 0.000 0.340 50 H C -0.157 175.212 175.328 0.068 0.000 1.148 50 H CA -0.342 55.709 56.048 0.005 0.000 1.215 50 H CB 1.929 31.709 29.762 0.030 0.000 1.529 50 H HN 0.381 nan 8.280 nan 0.000 0.510 51 I N 3.814 124.462 120.570 0.131 0.000 2.410 51 I HA 0.047 4.267 4.170 0.083 0.000 0.286 51 I C -0.773 175.461 176.117 0.195 0.000 1.009 51 I CA -0.688 60.721 61.300 0.182 0.000 1.111 51 I CB 1.706 39.759 38.000 0.089 0.000 1.262 51 I HN 0.142 nan 8.210 nan 0.000 0.443 52 L N 8.846 130.212 121.223 0.239 0.000 2.257 52 L HA 0.457 4.847 4.340 0.083 0.000 0.290 52 L C -0.572 176.451 176.870 0.255 0.000 1.044 52 L CA -0.195 54.786 54.840 0.236 0.000 0.810 52 L CB 1.261 43.470 42.059 0.250 0.000 1.193 52 L HN 0.322 nan 8.230 nan 0.000 0.425 53 V N 4.846 124.901 119.914 0.236 0.000 2.288 53 V HA 0.264 4.433 4.120 0.083 0.000 0.266 53 V C -0.321 175.961 176.094 0.313 0.000 1.048 53 V CA -0.578 61.885 62.300 0.271 0.000 0.842 53 V CB 0.776 32.738 31.823 0.232 0.000 1.064 53 V HN 0.711 nan 8.190 nan 0.000 0.472 54 D N 4.271 124.860 120.400 0.315 0.000 2.396 54 D HA 0.189 4.878 4.640 0.083 0.000 0.225 54 D C 0.292 176.779 176.300 0.311 0.000 1.121 54 D CA -0.490 53.676 54.000 0.276 0.000 0.853 54 D CB 0.800 41.831 40.800 0.386 0.000 1.043 54 D HN 0.647 nan 8.370 nan 0.000 0.500 55 Y N 1.458 121.880 120.300 0.203 0.000 2.658 55 Y HA 0.222 4.822 4.550 0.083 0.000 0.276 55 Y C 1.603 177.624 175.900 0.202 0.000 1.167 55 Y CA -0.198 58.026 58.100 0.206 0.000 1.230 55 Y CB -0.310 38.264 38.460 0.191 0.000 1.144 55 Y HN 0.223 nan 8.280 nan 0.000 0.529 56 S N 0.438 116.173 115.700 0.059 0.000 2.453 56 S HA -0.077 4.443 4.470 0.083 0.000 0.231 56 S C 1.191 175.891 174.600 0.167 0.000 1.005 56 S CA 0.434 58.662 58.200 0.045 0.000 0.949 56 S CB -0.289 63.060 63.200 0.250 0.000 0.774 56 S HN 0.527 nan 8.310 nan 0.000 0.510 57 K N 1.548 122.114 120.400 0.277 0.000 2.627 57 K HA 0.245 4.615 4.320 0.083 0.000 0.212 57 K C -0.586 176.132 176.600 0.198 0.000 1.041 57 K CA -0.145 56.308 56.287 0.277 0.000 1.205 57 K CB -0.284 32.294 32.500 0.130 0.000 0.936 57 K HN 0.467 nan 8.250 nan 0.000 0.489 58 N N 0.413 119.226 118.700 0.187 0.000 2.489 58 N HA 0.224 5.013 4.740 0.083 0.000 0.284 58 N C -0.487 175.150 175.510 0.211 0.000 1.158 58 N CA -0.527 52.688 53.050 0.275 0.000 0.965 58 N CB 1.162 39.864 38.487 0.360 0.000 1.195 58 N HN -0.028 nan 8.380 nan 0.000 0.506 59 L N 2.221 123.676 121.223 0.386 0.000 2.437 59 L HA 0.216 4.606 4.340 0.083 0.000 0.243 59 L C -0.608 176.506 176.870 0.407 0.000 1.346 59 L CA -0.382 54.692 54.840 0.391 0.000 1.233 59 L CB -1.043 41.304 42.059 0.480 0.000 1.436 59 L HN 0.298 nan 8.230 nan 0.000 0.416 60 V N -1.997 117.959 119.914 0.070 0.000 3.114 60 V HA 0.884 5.053 4.120 0.083 0.000 0.308 60 V C -0.182 175.772 176.094 -0.233 0.000 1.168 60 V CA -0.592 61.624 62.300 -0.139 0.000 1.015 60 V CB 1.992 33.688 31.823 -0.212 0.000 1.050 60 V HN 0.300 nan 8.190 nan 0.000 0.433 61 S N 1.039 116.642 115.700 -0.161 0.000 2.745 61 S HA 0.539 5.058 4.470 0.083 0.000 0.306 61 S C 0.696 175.379 174.600 0.138 0.000 1.137 61 S CA -0.188 58.001 58.200 -0.017 0.000 0.900 61 S CB 1.921 65.137 63.200 0.027 0.000 1.176 61 S HN 1.023 nan 8.310 nan 0.000 0.520 62 K N 0.598 121.144 120.400 0.243 0.000 2.074 62 K HA -0.188 4.182 4.320 0.083 0.000 0.209 62 K C 1.873 178.433 176.600 -0.065 0.000 1.048 62 K CA 2.027 58.364 56.287 0.083 0.000 0.926 62 K CB -0.353 32.160 32.500 0.022 0.000 0.713 62 K HN 0.737 nan 8.250 nan 0.000 0.444 63 E N -0.302 119.828 120.200 -0.116 0.000 2.051 63 E HA -0.181 4.219 4.350 0.083 0.000 0.192 63 E C 1.946 178.273 176.600 -0.455 0.000 0.991 63 E CA 1.537 57.792 56.400 -0.242 0.000 0.799 63 E CB 0.073 29.649 29.700 -0.207 0.000 0.748 63 E HN 0.112 nan 8.360 nan 0.000 0.449 64 V N 1.087 120.630 119.914 -0.618 0.000 2.287 64 V HA -0.301 3.868 4.120 0.083 0.000 0.248 64 V C 2.306 178.069 176.094 -0.551 0.000 1.053 64 V CA 1.448 63.247 62.300 -0.835 0.000 1.027 64 V CB -0.377 30.830 31.823 -1.026 0.000 0.646 64 V HN 0.357 nan 8.190 nan 0.000 0.447 65 M N -0.619 118.791 119.600 -0.316 0.000 2.159 65 M HA -0.183 4.346 4.480 0.083 0.000 0.263 65 M C 2.225 178.417 176.300 -0.180 0.000 1.063 65 M CA 1.595 56.782 55.300 -0.188 0.000 1.110 65 M CB -1.285 31.311 32.600 -0.005 0.000 1.374 65 M HN 0.431 nan 8.290 nan 0.000 0.411 66 Q N -0.444 119.249 119.800 -0.178 0.000 2.050 66 Q HA -0.117 4.272 4.340 0.083 0.000 0.202 66 Q C 2.162 178.068 176.000 -0.156 0.000 0.980 66 Q CA 1.425 57.139 55.803 -0.148 0.000 0.840 66 Q CB -0.156 28.503 28.738 -0.132 0.000 0.898 66 Q HN 0.504 nan 8.270 nan 0.000 0.424 67 M N 0.073 119.544 119.600 -0.216 0.000 2.117 67 M HA -0.177 4.352 4.480 0.083 0.000 0.262 67 M C 2.105 178.320 176.300 -0.141 0.000 1.065 67 M CA 1.300 56.489 55.300 -0.185 0.000 1.114 67 M CB -0.208 32.237 32.600 -0.259 0.000 1.361 67 M HN 0.231 nan 8.290 nan 0.000 0.408 68 L N -0.755 120.357 121.223 -0.185 0.000 2.046 68 L HA -0.181 4.208 4.340 0.083 0.000 0.208 68 L C 2.414 179.227 176.870 -0.094 0.000 1.077 68 L CA 0.865 55.628 54.840 -0.129 0.000 0.747 68 L CB -0.654 41.297 42.059 -0.181 0.000 0.896 68 L HN 0.106 nan 8.230 nan 0.000 0.432 69 V N -0.223 119.628 119.914 -0.106 0.000 2.343 69 V HA -0.288 3.882 4.120 0.083 0.000 0.247 69 V C 2.356 178.409 176.094 -0.069 0.000 1.051 69 V CA 1.825 64.074 62.300 -0.085 0.000 1.036 69 V CB -0.480 31.290 31.823 -0.088 0.000 0.654 69 V HN 0.444 nan 8.190 nan 0.000 0.451 70 E N -0.302 119.857 120.200 -0.068 0.000 2.118 70 E HA -0.256 4.143 4.350 0.083 0.000 0.195 70 E C 2.098 178.679 176.600 -0.032 0.000 0.992 70 E CA 1.377 57.747 56.400 -0.050 0.000 0.804 70 E CB -0.223 29.447 29.700 -0.050 0.000 0.741 70 E HN 0.427 nan 8.360 nan 0.000 0.458 71 L N 0.800 122.008 121.223 -0.024 0.000 2.017 71 L HA -0.118 4.272 4.340 0.083 0.000 0.208 71 L C 2.166 179.023 176.870 -0.022 0.000 1.073 71 L CA 2.058 56.900 54.840 0.002 0.000 0.745 71 L CB -0.712 41.372 42.059 0.042 0.000 0.894 71 L HN 0.045 nan 8.230 nan 0.000 0.432 72 A N -0.583 122.213 122.820 -0.041 0.000 1.908 72 A HA -0.255 4.115 4.320 0.083 0.000 0.218 72 A C 2.345 179.903 177.584 -0.044 0.000 1.181 72 A CA 2.089 54.095 52.037 -0.051 0.000 0.627 72 A CB -0.539 18.431 19.000 -0.051 0.000 0.818 72 A HN 0.529 nan 8.150 nan 0.000 0.445 73 K N -0.670 119.704 120.400 -0.043 0.000 2.026 73 K HA -0.104 4.265 4.320 0.083 0.000 0.208 73 K C 2.428 179.009 176.600 -0.033 0.000 1.048 73 K CA 1.378 57.640 56.287 -0.043 0.000 0.929 73 K CB -0.270 32.203 32.500 -0.046 0.000 0.713 73 K HN 0.429 nan 8.250 nan 0.000 0.439 74 S N 0.551 116.236 115.700 -0.025 0.000 2.399 74 S HA -0.081 4.439 4.470 0.083 0.000 0.231 74 S C 1.671 176.261 174.600 -0.017 0.000 1.022 74 S CA 1.013 59.204 58.200 -0.014 0.000 0.983 74 S CB 0.024 63.224 63.200 0.001 0.000 0.803 74 S HN 0.163 nan 8.310 nan 0.000 0.480 75 R N 0.230 120.714 120.500 -0.027 0.000 2.310 75 R HA 0.189 4.579 4.340 0.083 0.000 0.202 75 R C 1.446 177.725 176.300 -0.035 0.000 0.933 75 R CA 0.647 56.725 56.100 -0.037 0.000 1.054 75 R CB -0.789 29.473 30.300 -0.063 0.000 0.985 75 R HN 0.507 nan 8.270 nan 0.000 0.489 76 G N 0.764 109.547 108.800 -0.029 0.000 2.182 76 G HA2 -0.257 3.753 3.960 0.083 0.000 0.248 76 G HA3 -0.257 3.753 3.960 0.083 0.000 0.248 76 G C 0.900 175.793 174.900 -0.012 0.000 1.042 76 G CA 0.357 45.444 45.100 -0.021 0.000 0.775 76 G HN 0.186 nan 8.290 nan 0.000 0.501 77 V N -0.145 119.757 119.914 -0.020 0.000 2.287 77 V HA -0.218 3.951 4.120 0.083 0.000 0.248 77 V C 2.638 178.753 176.094 0.035 0.000 1.053 77 V CA 2.959 65.267 62.300 0.013 0.000 1.027 77 V CB -0.447 31.383 31.823 0.012 0.000 0.646 77 V HN 0.677 nan 8.190 nan 0.000 0.447 78 E N 0.102 120.279 120.200 -0.037 0.000 2.072 78 E HA -0.167 4.233 4.350 0.083 0.000 0.191 78 E C 2.316 178.867 176.600 -0.082 0.000 0.985 78 E CA 1.266 57.602 56.400 -0.106 0.000 0.801 78 E CB -0.366 29.253 29.700 -0.135 0.000 0.750 78 E HN 0.604 nan 8.360 nan 0.000 0.452 79 A N 1.455 124.252 122.820 -0.038 0.000 1.902 79 A HA -0.100 4.270 4.320 0.083 0.000 0.217 79 A C 2.384 179.993 177.584 0.041 0.000 1.181 79 A CA 1.638 53.664 52.037 -0.018 0.000 0.623 79 A CB -0.622 18.370 19.000 -0.013 0.000 0.818 79 A HN 0.290 nan 8.150 nan 0.000 0.443 80 A N -0.251 122.632 122.820 0.105 0.000 1.902 80 A HA -0.154 4.215 4.320 0.083 0.000 0.217 80 A C 2.264 180.095 177.584 0.412 0.000 1.181 80 A CA 1.667 53.850 52.037 0.243 0.000 0.623 80 A CB -0.514 18.613 19.000 0.211 0.000 0.818 80 A HN 0.568 nan 8.150 nan 0.000 0.443 81 R N -0.205 120.500 120.500 0.341 0.000 2.073 81 R HA -0.185 4.204 4.340 0.083 0.000 0.234 81 R C 1.373 177.667 176.300 -0.009 0.000 1.134 81 R CA 2.016 58.194 56.100 0.130 0.000 0.952 81 R CB -0.490 29.663 30.300 -0.245 0.000 0.850 81 R HN 0.407 nan 8.270 nan 0.000 0.433 82 D N 0.526 120.869 120.400 -0.095 0.000 2.123 82 D HA -0.147 4.542 4.640 0.083 0.000 0.196 82 D C 1.596 177.892 176.300 -0.007 0.000 0.992 82 D CA 1.080 55.014 54.000 -0.110 0.000 0.833 82 D CB -0.472 40.248 40.800 -0.133 0.000 0.954 82 D HN 0.281 nan 8.370 nan 0.000 0.455 83 N N 0.225 118.944 118.700 0.032 0.000 2.166 83 N HA -0.131 4.659 4.740 0.083 0.000 0.186 83 N C 1.793 177.314 175.510 0.019 0.000 1.019 83 N CA 0.524 53.597 53.050 0.038 0.000 0.856 83 N CB -0.353 38.181 38.487 0.078 0.000 0.993 83 N HN 0.299 nan 8.380 nan 0.000 0.426 84 M N -0.578 119.044 119.600 0.037 0.000 2.067 84 M HA -0.107 4.422 4.480 0.083 0.000 0.260 84 M C 1.318 177.502 176.300 -0.194 0.000 1.069 84 M CA 1.571 56.800 55.300 -0.118 0.000 1.117 84 M CB -0.153 32.281 32.600 -0.277 0.000 1.334 84 M HN -0.068 nan 8.290 nan 0.000 0.407 85 F N 0.467 120.256 119.950 -0.268 0.000 2.365 85 F HA -0.106 4.472 4.527 0.085 0.000 0.300 85 F C 2.656 178.320 175.800 -0.227 0.000 1.090 85 F CA 1.493 59.336 58.000 -0.261 0.000 1.408 85 F CB -0.428 38.420 39.000 -0.254 0.000 1.060 85 F HN 0.397 nan 8.300 nan 0.000 0.534 86 S N -1.247 114.435 115.700 -0.031 0.000 2.575 86 S HA 0.357 4.876 4.470 0.083 0.000 0.215 86 S C 1.672 176.190 174.600 -0.138 0.000 0.966 86 S CA 0.353 58.506 58.200 -0.077 0.000 0.911 86 S CB 0.071 63.238 63.200 -0.055 0.000 0.780 86 S HN 0.501 nan 8.310 nan 0.000 0.514 87 G N 0.871 109.559 108.800 -0.187 0.000 2.132 87 G HA2 -0.236 3.773 3.960 0.083 0.000 0.234 87 G HA3 -0.236 3.773 3.960 0.083 0.000 0.234 87 G C 0.068 174.882 174.900 -0.142 0.000 0.989 87 G CA 0.045 45.005 45.100 -0.235 0.000 0.676 87 G HN 0.624 nan 8.290 nan 0.000 0.522 88 S N -0.006 115.644 115.700 -0.084 0.000 2.568 88 S HA 0.285 4.805 4.470 0.083 0.000 0.282 88 S C 0.885 175.483 174.600 -0.003 0.000 1.338 88 S CA 0.076 58.261 58.200 -0.025 0.000 1.045 88 S CB 0.864 64.068 63.200 0.006 0.000 0.873 88 S HN 0.404 nan 8.310 nan 0.000 0.516 89 K N 2.456 122.880 120.400 0.039 0.000 2.480 89 K HA 0.122 4.492 4.320 0.083 0.000 0.241 89 K C 1.128 177.810 176.600 0.137 0.000 1.261 89 K CA -0.036 56.297 56.287 0.077 0.000 1.193 89 K CB -0.626 31.930 32.500 0.092 0.000 1.598 89 K HN 0.611 nan 8.250 nan 0.000 0.278 90 I N -2.304 118.345 120.570 0.132 0.000 3.001 90 I HA -0.083 4.137 4.170 0.083 0.000 0.268 90 I C 0.727 177.029 176.117 0.307 0.000 1.267 90 I CA 0.362 61.809 61.300 0.245 0.000 1.472 90 I CB -0.110 38.042 38.000 0.252 0.000 1.089 90 I HN 0.121 nan 8.210 nan 0.000 0.468 91 N N 1.813 120.625 118.700 0.187 0.000 2.549 91 N HA -0.042 4.747 4.740 0.083 0.000 0.267 91 N C 0.571 176.149 175.510 0.113 0.000 1.182 91 N CA -0.300 52.831 53.050 0.134 0.000 1.019 91 N CB -0.092 38.478 38.487 0.139 0.000 1.380 91 N HN 0.545 nan 8.380 nan 0.000 0.505 92 Y N 0.454 120.878 120.300 0.207 0.000 2.457 92 Y HA 0.078 4.683 4.550 0.091 0.000 0.292 92 Y C 2.037 178.051 175.900 0.190 0.000 1.125 92 Y CA 0.829 59.031 58.100 0.170 0.000 1.254 92 Y CB -0.858 37.686 38.460 0.141 0.000 1.012 92 Y HN 0.320 nan 8.280 nan 0.000 0.555 93 T N -2.270 112.356 114.554 0.121 0.000 3.043 93 T HA 0.014 4.414 4.350 0.083 0.000 0.263 93 T C 1.119 176.046 174.700 0.379 0.000 1.094 93 T CA 1.070 63.353 62.100 0.306 0.000 1.127 93 T CB -0.196 68.948 68.868 0.461 0.000 0.905 93 T HN 0.561 nan 8.240 nan 0.000 0.490 94 E N 0.669 121.036 120.200 0.279 0.000 2.526 94 E HA 0.135 4.534 4.350 0.083 0.000 0.208 94 E C -0.210 176.506 176.600 0.192 0.000 0.997 94 E CA -0.059 56.495 56.400 0.258 0.000 0.961 94 E CB 0.233 30.028 29.700 0.158 0.000 1.030 94 E HN 0.381 nan 8.360 nan 0.000 0.483 95 D N 1.803 122.315 120.400 0.187 0.000 2.735 95 D HA -0.196 4.494 4.640 0.083 0.000 0.235 95 D C -0.899 175.489 176.300 0.147 0.000 1.175 95 D CA 0.837 54.935 54.000 0.163 0.000 0.683 95 D CB -0.659 40.228 40.800 0.144 0.000 1.008 95 D HN 0.116 nan 8.370 nan 0.000 0.416 96 R N -0.158 120.431 120.500 0.148 0.000 2.750 96 R HA 0.820 5.210 4.340 0.083 0.000 0.281 96 R C 0.125 176.502 176.300 0.128 0.000 0.972 96 R CA -0.477 55.716 56.100 0.155 0.000 0.912 96 R CB 1.656 32.053 30.300 0.162 0.000 1.187 96 R HN 0.168 nan 8.270 nan 0.000 0.464 97 A N 1.408 124.308 122.820 0.134 0.000 2.366 97 A HA 0.388 4.758 4.320 0.083 0.000 0.250 97 A C -0.328 177.278 177.584 0.037 0.000 1.099 97 A CA -0.199 51.856 52.037 0.031 0.000 0.794 97 A CB 0.590 19.536 19.000 -0.091 0.000 1.056 97 A HN 0.383 nan 8.150 nan 0.000 0.499 98 V N 1.445 121.268 119.914 -0.152 0.000 2.385 98 V HA 0.306 4.476 4.120 0.083 0.000 0.277 98 V C -0.278 175.577 176.094 -0.398 0.000 1.012 98 V CA 0.126 62.247 62.300 -0.298 0.000 0.832 98 V CB 0.583 31.948 31.823 -0.764 0.000 1.028 98 V HN 0.711 nan 8.190 nan 0.000 0.436 99 L N 4.741 125.871 121.223 -0.154 0.000 3.291 99 L HA 0.290 4.679 4.340 0.083 0.000 0.307 99 L C 1.862 178.697 176.870 -0.058 0.000 1.303 99 L CA -0.260 54.388 54.840 -0.319 0.000 0.949 99 L CB 0.176 41.835 42.059 -0.668 0.000 1.375 99 L HN 0.810 nan 8.230 nan 0.000 0.596 100 H N -0.549 118.537 119.070 0.027 0.000 2.457 100 H HA -0.122 4.484 4.556 0.083 0.000 0.297 100 H C 1.942 177.196 175.328 -0.122 0.000 1.092 100 H CA 1.707 57.804 56.048 0.081 0.000 1.309 100 H CB -0.696 29.147 29.762 0.135 0.000 1.382 100 H HN 0.433 nan 8.280 nan 0.000 0.535 101 V N -0.378 119.228 119.914 -0.513 0.000 2.594 101 V HA -0.023 4.147 4.120 0.083 0.000 0.253 101 V C 2.825 178.748 176.094 -0.286 0.000 1.069 101 V CA 1.335 63.355 62.300 -0.467 0.000 1.082 101 V CB -1.186 30.109 31.823 -0.880 0.000 0.680 101 V HN 0.489 nan 8.190 nan 0.000 0.469 102 A N 0.866 123.523 122.820 -0.271 0.000 1.969 102 A HA 0.009 4.379 4.320 0.083 0.000 0.218 102 A C 2.206 179.780 177.584 -0.016 0.000 1.169 102 A CA 1.939 53.860 52.037 -0.193 0.000 0.635 102 A CB -0.656 18.122 19.000 -0.371 0.000 0.810 102 A HN 0.598 nan 8.150 nan 0.000 0.445 103 L N -0.328 120.970 121.223 0.125 0.000 2.131 103 L HA -0.154 4.236 4.340 0.083 0.000 0.210 103 L C 2.321 179.270 176.870 0.133 0.000 1.092 103 L CA 1.547 56.536 54.840 0.249 0.000 0.759 103 L CB -0.371 41.926 42.059 0.397 0.000 0.903 103 L HN 0.548 nan 8.230 nan 0.000 0.435 104 R N -0.592 119.907 120.500 -0.002 0.000 2.586 104 R HA 0.096 4.485 4.340 0.083 0.000 0.336 104 R C 0.129 176.335 176.300 -0.157 0.000 1.060 104 R CA -0.209 55.848 56.100 -0.072 0.000 1.079 104 R CB -0.740 29.465 30.300 -0.158 0.000 1.317 104 R HN 0.037 nan 8.270 nan 0.000 0.568 105 N N 2.313 120.919 118.700 -0.157 0.000 2.605 105 N HA 0.005 4.795 4.740 0.083 0.000 0.282 105 N C 0.562 175.836 175.510 -0.395 0.000 1.206 105 N CA -0.161 52.723 53.050 -0.277 0.000 1.074 105 N CB 0.494 38.904 38.487 -0.129 0.000 1.434 105 N HN 0.061 nan 8.380 nan 0.000 0.506 106 R N 0.541 120.595 120.500 -0.742 0.000 2.152 106 R HA -0.088 4.302 4.340 0.083 0.000 0.232 106 R C 1.827 177.988 176.300 -0.231 0.000 1.117 106 R CA 1.063 56.927 56.100 -0.394 0.000 0.981 106 R CB -1.085 29.039 30.300 -0.294 0.000 0.870 106 R HN 0.655 nan 8.270 nan 0.000 0.451 107 S N 0.876 116.420 115.700 -0.261 0.000 2.447 107 S HA -0.108 4.412 4.470 0.083 0.000 0.233 107 S C 0.713 175.293 174.600 -0.033 0.000 1.006 107 S CA 0.613 58.792 58.200 -0.034 0.000 0.957 107 S CB -0.159 63.093 63.200 0.086 0.000 0.773 107 S HN 0.292 nan 8.310 nan 0.000 0.507 108 N N 0.618 119.278 118.700 -0.066 0.000 2.778 108 N HA -0.125 4.664 4.740 0.083 0.000 0.249 108 N C -0.728 174.762 175.510 -0.034 0.000 1.069 108 N CA 1.386 54.410 53.050 -0.043 0.000 0.831 108 N CB -2.448 36.027 38.487 -0.020 0.000 1.142 108 N HN 0.557 nan 8.380 nan 0.000 0.573 109 T N 2.548 117.086 114.554 -0.026 0.000 2.871 109 T HA 0.150 4.550 4.350 0.083 0.000 0.296 109 T C -2.128 172.543 174.700 -0.049 0.000 0.998 109 T CA -0.318 61.766 62.100 -0.026 0.000 1.162 109 T CB 0.717 69.579 68.868 -0.009 0.000 0.947 109 T HN 0.029 nan 8.240 nan 0.000 0.536 110 P HA 0.170 nan 4.420 nan 0.000 0.264 110 P C -0.570 176.670 177.300 -0.100 0.000 1.183 110 P CA 0.222 63.276 63.100 -0.076 0.000 0.763 110 P CB 0.266 31.928 31.700 -0.062 0.000 0.807 111 I N 3.432 123.914 120.570 -0.147 0.000 2.447 111 I HA 0.290 4.510 4.170 0.083 0.000 0.287 111 I C 0.267 176.246 176.117 -0.230 0.000 1.023 111 I CA -0.701 60.481 61.300 -0.196 0.000 1.083 111 I CB 1.768 39.609 38.000 -0.265 0.000 1.245 111 I HN 0.086 nan 8.210 nan 0.000 0.434 112 K N 5.238 125.522 120.400 -0.193 0.000 2.159 112 K HA 0.711 5.081 4.320 0.083 0.000 0.266 112 K C -1.112 175.369 176.600 -0.198 0.000 0.975 112 K CA -0.711 55.474 56.287 -0.170 0.000 0.865 112 K CB 2.651 35.086 32.500 -0.108 0.000 1.087 112 K HN 0.248 nan 8.250 nan 0.000 0.446 113 V N 3.359 123.163 119.914 -0.184 0.000 2.444 113 V HA 0.103 4.273 4.120 0.083 0.000 0.294 113 V C -0.544 175.520 176.094 -0.049 0.000 1.022 113 V CA -0.693 61.523 62.300 -0.140 0.000 0.850 113 V CB 1.485 33.197 31.823 -0.185 0.000 0.992 113 V HN 0.888 nan 8.190 nan 0.000 0.426 114 D N 4.121 124.507 120.400 -0.024 0.000 2.723 114 D HA -0.188 4.501 4.640 0.083 0.000 0.236 114 D C 1.296 177.590 176.300 -0.009 0.000 1.138 114 D CA 1.585 55.586 54.000 0.001 0.000 0.676 114 D CB -1.070 39.748 40.800 0.029 0.000 1.069 114 D HN 1.463 nan 8.370 nan 0.000 0.430 115 G N -0.172 108.611 108.800 -0.028 0.000 2.155 115 G HA2 -0.375 3.634 3.960 0.083 0.000 0.257 115 G HA3 -0.375 3.634 3.960 0.083 0.000 0.257 115 G C 0.268 175.148 174.900 -0.032 0.000 0.983 115 G CA 0.899 45.982 45.100 -0.029 0.000 0.676 115 G HN 0.598 nan 8.290 nan 0.000 0.528 116 K N 0.436 120.811 120.400 -0.041 0.000 2.426 116 K HA 0.407 4.777 4.320 0.083 0.000 0.254 116 K C -0.896 175.658 176.600 -0.077 0.000 0.936 116 K CA -0.917 55.345 56.287 -0.041 0.000 0.801 116 K CB 1.052 33.542 32.500 -0.016 0.000 1.139 116 K HN 0.030 nan 8.250 nan 0.000 0.424 117 D N 3.065 123.420 120.400 -0.076 0.000 2.450 117 D HA -0.049 4.641 4.640 0.083 0.000 0.247 117 D C 1.049 177.273 176.300 -0.126 0.000 1.162 117 D CA -0.028 53.909 54.000 -0.105 0.000 0.879 117 D CB 1.362 42.117 40.800 -0.076 0.000 1.163 117 D HN 0.322 nan 8.370 nan 0.000 0.472 118 V N 2.065 121.857 119.914 -0.202 0.000 3.235 118 V HA -0.065 4.105 4.120 0.083 0.000 0.259 118 V C 1.979 177.951 176.094 -0.202 0.000 1.133 118 V CA 0.197 62.351 62.300 -0.245 0.000 1.128 118 V CB -0.338 31.218 31.823 -0.446 0.000 0.757 118 V HN 0.408 nan 8.190 nan 0.000 0.469 119 M N 0.884 120.396 119.600 -0.147 0.000 2.117 119 M HA 0.036 4.565 4.480 0.083 0.000 0.262 119 M C 0.225 176.507 176.300 -0.030 0.000 1.065 119 M CA 1.438 56.687 55.300 -0.084 0.000 1.114 119 M CB -2.655 29.904 32.600 -0.069 0.000 1.361 119 M HN 0.319 nan 8.290 nan 0.000 0.408 120 P HA -0.164 nan 4.420 nan 0.000 0.216 120 P C 1.509 178.842 177.300 0.056 0.000 1.153 120 P CA 1.261 64.372 63.100 0.019 0.000 0.858 120 P CB -0.072 31.636 31.700 0.012 0.000 0.789 121 E N -0.750 119.466 120.200 0.027 0.000 2.107 121 E HA -0.069 4.330 4.350 0.083 0.000 0.191 121 E C 2.148 178.883 176.600 0.225 0.000 0.982 121 E CA 0.709 57.187 56.400 0.131 0.000 0.809 121 E CB -0.935 28.823 29.700 0.097 0.000 0.756 121 E HN 0.049 nan 8.360 nan 0.000 0.459 122 V N 2.687 122.610 119.914 0.016 0.000 2.252 122 V HA -0.288 3.882 4.120 0.083 0.000 0.249 122 V C 1.966 178.241 176.094 0.302 0.000 1.056 122 V CA 1.908 64.338 62.300 0.217 0.000 1.022 122 V CB -0.517 31.377 31.823 0.117 0.000 0.641 122 V HN 0.232 nan 8.190 nan 0.000 0.445 123 N N -0.356 118.459 118.700 0.192 0.000 2.270 123 N HA -0.128 4.661 4.740 0.083 0.000 0.181 123 N C 1.953 177.581 175.510 0.197 0.000 1.016 123 N CA 1.088 54.251 53.050 0.189 0.000 0.870 123 N CB -0.427 38.133 38.487 0.122 0.000 0.979 123 N HN 0.460 nan 8.380 nan 0.000 0.431 124 R N 0.977 121.591 120.500 0.191 0.000 2.073 124 R HA -0.055 4.335 4.340 0.083 0.000 0.234 124 R C 1.786 178.206 176.300 0.199 0.000 1.134 124 R CA 1.109 57.311 56.100 0.170 0.000 0.952 124 R CB -0.107 30.289 30.300 0.160 0.000 0.850 124 R HN -0.031 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 -0.226 3.944 4.120 0.083 0.000 0.246 125 V C 2.403 178.691 176.094 0.323 0.000 1.047 125 V CA 1.521 64.004 62.300 0.305 0.000 1.035 125 V CB -0.394 31.659 31.823 0.384 0.000 0.658 125 V HN 0.331 nan 8.190 nan 0.000 0.452 126 L N -0.123 121.319 121.223 0.364 0.000 2.042 126 L HA -0.219 4.170 4.340 0.083 0.000 0.210 126 L C 2.392 179.387 176.870 0.209 0.000 1.076 126 L CA 1.654 56.755 54.840 0.434 0.000 0.749 126 L CB -0.723 41.645 42.059 0.515 0.000 0.893 126 L HN 0.345 nan 8.230 nan 0.000 0.432 127 D N -0.181 120.300 120.400 0.135 0.000 2.144 127 D HA -0.199 4.491 4.640 0.083 0.000 0.199 127 D C 2.110 178.402 176.300 -0.012 0.000 0.984 127 D CA 1.080 55.084 54.000 0.007 0.000 0.834 127 D CB -0.037 40.794 40.800 0.051 0.000 0.955 127 D HN 0.235 nan 8.370 nan 0.000 0.465 128 K N 0.112 120.561 120.400 0.082 0.000 2.057 128 K HA -0.077 4.292 4.320 0.083 0.000 0.206 128 K C 2.162 178.924 176.600 0.271 0.000 1.050 128 K CA 0.751 57.108 56.287 0.117 0.000 0.935 128 K CB -0.027 32.498 32.500 0.043 0.000 0.715 128 K HN 0.061 nan 8.250 nan 0.000 0.439 129 M N 0.763 120.536 119.600 0.288 0.000 2.080 129 M HA -0.196 4.333 4.480 0.083 0.000 0.260 129 M C 2.340 178.611 176.300 -0.048 0.000 1.068 129 M CA 1.710 57.142 55.300 0.222 0.000 1.109 129 M CB -0.249 32.492 32.600 0.235 0.000 1.342 129 M HN 0.083 nan 8.290 nan 0.000 0.405 130 K N -0.201 119.863 120.400 -0.559 0.000 2.032 130 K HA -0.192 4.178 4.320 0.083 0.000 0.209 130 K C 2.242 178.684 176.600 -0.262 0.000 1.048 130 K CA 1.898 57.650 56.287 -0.892 0.000 0.927 130 K CB -0.223 31.528 32.500 -1.247 0.000 0.712 130 K HN 0.187 nan 8.250 nan 0.000 0.441 131 S N -0.131 115.506 115.700 -0.105 0.000 2.359 131 S HA -0.191 4.329 4.470 0.083 0.000 0.224 131 S C 1.796 176.468 174.600 0.120 0.000 1.035 131 S CA 1.331 59.547 58.200 0.027 0.000 1.018 131 S CB -0.510 62.733 63.200 0.073 0.000 0.876 131 S HN 0.449 nan 8.310 nan 0.000 0.448 132 F N 1.814 121.785 119.950 0.036 0.000 2.102 132 F HA -0.100 4.477 4.527 0.084 0.000 0.298 132 F C 2.570 178.336 175.800 -0.057 0.000 1.105 132 F CA 1.310 59.331 58.000 0.034 0.000 1.239 132 F CB -1.051 38.032 39.000 0.138 0.000 0.991 132 F HN 0.319 nan 8.300 nan 0.000 0.474 133 C N 0.357 119.607 119.300 -0.083 0.000 2.413 133 C HA -0.212 4.298 4.460 0.083 0.000 0.276 133 C C 2.835 177.735 174.990 -0.149 0.000 1.248 133 C CA 1.376 60.297 59.018 -0.162 0.000 1.742 133 C CB -1.195 26.544 27.740 -0.002 0.000 2.017 133 C HN 0.565 nan 8.230 nan 0.000 0.481 134 Q N 0.975 120.728 119.800 -0.078 0.000 2.084 134 Q HA -0.174 4.215 4.340 0.083 0.000 0.202 134 Q C 2.369 178.338 176.000 -0.052 0.000 0.978 134 Q CA 1.680 57.457 55.803 -0.043 0.000 0.844 134 Q CB -0.281 28.449 28.738 -0.014 0.000 0.898 134 Q HN 0.651 nan 8.270 nan 0.000 0.426 135 R N -0.689 119.778 120.500 -0.056 0.000 2.075 135 R HA -0.077 4.312 4.340 0.083 0.000 0.232 135 R C 2.470 178.745 176.300 -0.043 0.000 1.126 135 R CA 1.429 57.538 56.100 0.015 0.000 0.963 135 R CB -0.198 30.207 30.300 0.174 0.000 0.858 135 R HN 0.101 nan 8.270 nan 0.000 0.435 136 V N 0.791 120.524 119.914 -0.301 0.000 2.283 136 V HA -0.186 3.984 4.120 0.083 0.000 0.243 136 V C 2.205 178.201 176.094 -0.163 0.000 1.039 136 V CA 1.643 63.739 62.300 -0.339 0.000 1.016 136 V CB -0.426 30.966 31.823 -0.719 0.000 0.650 136 V HN 0.249 nan 8.190 nan 0.000 0.449 137 R N 0.969 121.378 120.500 -0.152 0.000 2.115 137 R HA -0.115 4.275 4.340 0.083 0.000 0.230 137 R C 2.470 178.748 176.300 -0.036 0.000 1.111 137 R CA 1.552 57.605 56.100 -0.078 0.000 0.976 137 R CB -0.459 29.805 30.300 -0.059 0.000 0.870 137 R HN 0.683 nan 8.270 nan 0.000 0.445 138 S N -0.947 114.737 115.700 -0.026 0.000 2.481 138 S HA 0.042 4.561 4.470 0.083 0.000 0.231 138 S C 1.555 176.160 174.600 0.009 0.000 0.996 138 S CA 0.675 58.873 58.200 -0.003 0.000 0.942 138 S CB 0.364 63.567 63.200 0.005 0.000 0.768 138 S HN 0.518 nan 8.310 nan 0.000 0.520 139 G N 0.962 109.770 108.800 0.013 0.000 2.175 139 G HA2 -0.254 3.756 3.960 0.083 0.000 0.244 139 G HA3 -0.254 3.756 3.960 0.083 0.000 0.244 139 G C 0.425 175.357 174.900 0.052 0.000 0.982 139 G CA 0.378 45.498 45.100 0.032 0.000 0.641 139 G HN 0.493 nan 8.290 nan 0.000 0.527 140 D N -0.839 119.596 120.400 0.058 0.000 2.117 140 D HA -0.021 4.668 4.640 0.083 0.000 0.198 140 D C 1.198 177.553 176.300 0.091 0.000 0.982 140 D CA 0.569 54.605 54.000 0.061 0.000 0.828 140 D CB -0.076 40.759 40.800 0.058 0.000 0.967 140 D HN 0.511 nan 8.370 nan 0.000 0.464 141 W N 2.756 124.019 121.300 -0.061 0.000 2.446 141 W HA 0.103 4.813 4.660 0.084 0.000 0.316 141 W C -0.223 176.267 176.519 -0.048 0.000 1.376 141 W CA 0.007 57.317 57.345 -0.058 0.000 1.300 141 W CB 0.270 29.659 29.460 -0.119 0.000 1.351 141 W HN -0.250 nan 8.180 nan 0.000 0.530 142 K N 4.579 124.896 120.400 -0.138 0.000 2.156 142 K HA 0.486 4.856 4.320 0.083 0.000 0.254 142 K C 0.516 177.082 176.600 -0.056 0.000 0.950 142 K CA -0.577 55.686 56.287 -0.040 0.000 0.849 142 K CB 1.650 34.111 32.500 -0.064 0.000 1.100 142 K HN 0.601 nan 8.250 nan 0.000 0.434 143 G N 0.459 109.308 108.800 0.083 0.000 2.588 143 G HA2 0.050 4.060 3.960 0.083 0.000 0.278 143 G HA3 0.050 4.060 3.960 0.083 0.000 0.278 143 G C 0.680 175.771 174.900 0.317 0.000 1.307 143 G CA -0.181 45.041 45.100 0.203 0.000 1.016 143 G HN 0.730 nan 8.290 nan 0.000 0.503 144 Y N -1.945 118.729 120.300 0.624 0.000 2.497 144 Y HA 0.009 4.608 4.550 0.083 0.000 0.292 144 Y C 2.212 178.213 175.900 0.167 0.000 1.137 144 Y CA 1.458 59.768 58.100 0.350 0.000 1.285 144 Y CB -0.362 38.332 38.460 0.390 0.000 0.991 144 Y HN 0.341 nan 8.280 nan 0.000 0.556 145 T N -3.653 110.649 114.554 -0.421 0.000 3.105 145 T HA 0.485 4.884 4.350 0.083 0.000 0.253 145 T C 1.379 175.999 174.700 -0.132 0.000 1.047 145 T CA 0.130 62.027 62.100 -0.339 0.000 0.944 145 T CB -0.063 68.515 68.868 -0.483 0.000 1.016 145 T HN 0.869 nan 8.240 nan 0.000 0.544 146 G N 1.332 110.096 108.800 -0.060 0.000 2.130 146 G HA2 -0.185 3.825 3.960 0.083 0.000 0.216 146 G HA3 -0.185 3.825 3.960 0.083 0.000 0.216 146 G C -0.237 174.654 174.900 -0.015 0.000 0.999 146 G CA -0.248 44.834 45.100 -0.030 0.000 0.686 146 G HN 0.652 nan 8.290 nan 0.000 0.515 147 K N 0.575 120.975 120.400 0.001 0.000 2.156 147 K HA 0.624 4.994 4.320 0.083 0.000 0.254 147 K C 0.434 177.070 176.600 0.061 0.000 0.950 147 K CA -0.587 55.714 56.287 0.024 0.000 0.849 147 K CB 1.473 33.985 32.500 0.020 0.000 1.100 147 K HN 0.111 nan 8.250 nan 0.000 0.434 148 S N 1.737 117.471 115.700 0.057 0.000 2.568 148 S HA 0.101 4.621 4.470 0.083 0.000 0.282 148 S C 0.479 175.133 174.600 0.090 0.000 1.338 148 S CA -0.489 57.756 58.200 0.074 0.000 1.045 148 S CB 0.233 63.464 63.200 0.050 0.000 0.873 148 S HN 0.303 nan 8.310 nan 0.000 0.516 149 I N 3.146 123.774 120.570 0.095 0.000 2.496 149 I HA 0.081 4.300 4.170 0.083 0.000 0.285 149 I C 1.695 177.837 176.117 0.041 0.000 1.080 149 I CA 0.352 61.695 61.300 0.071 0.000 1.404 149 I CB 0.479 38.487 38.000 0.014 0.000 1.403 149 I HN 0.867 nan 8.210 nan 0.000 0.539 150 T N 0.455 115.041 114.554 0.054 0.000 2.971 150 T HA 0.246 4.646 4.350 0.083 0.000 0.252 150 T C 0.363 175.108 174.700 0.075 0.000 1.022 150 T CA -0.105 62.032 62.100 0.061 0.000 0.980 150 T CB 0.574 69.490 68.868 0.079 0.000 1.044 150 T HN 0.508 nan 8.240 nan 0.000 0.501 151 D N 1.167 121.596 120.400 0.047 0.000 2.896 151 D HA 0.425 5.114 4.640 0.083 0.000 0.241 151 D C -1.137 175.120 176.300 -0.072 0.000 1.188 151 D CA -0.497 53.545 54.000 0.070 0.000 0.879 151 D CB 2.504 43.338 40.800 0.057 0.000 1.553 151 D HN 0.090 nan 8.370 nan 0.000 0.515 152 I N 2.407 122.942 120.570 -0.059 0.000 2.441 152 I HA 0.424 4.644 4.170 0.083 0.000 0.295 152 I C -0.142 175.832 176.117 -0.239 0.000 0.994 152 I CA -0.722 60.457 61.300 -0.202 0.000 1.144 152 I CB 1.496 39.382 38.000 -0.190 0.000 1.314 152 I HN 0.271 nan 8.210 nan 0.000 0.445 153 I N 5.080 125.411 120.570 -0.399 0.000 2.411 153 I HA 0.261 4.480 4.170 0.083 0.000 0.284 153 I C 0.074 176.024 176.117 -0.279 0.000 1.012 153 I CA -0.367 60.715 61.300 -0.362 0.000 1.119 153 I CB 1.138 38.837 38.000 -0.500 0.000 1.261 153 I HN 0.428 nan 8.210 nan 0.000 0.448 154 N N 6.556 125.029 118.700 -0.378 0.000 2.430 154 N HA 0.478 5.268 4.740 0.083 0.000 0.265 154 N C -0.991 174.464 175.510 -0.092 0.000 1.100 154 N CA -0.074 52.830 53.050 -0.244 0.000 0.961 154 N CB 0.673 38.964 38.487 -0.326 0.000 1.075 154 N HN 0.483 nan 8.380 nan 0.000 0.478 155 I N 3.007 123.562 120.570 -0.025 0.000 2.354 155 I HA 0.596 4.816 4.170 0.083 0.000 0.286 155 I C 0.675 176.777 176.117 -0.025 0.000 1.007 155 I CA -0.477 60.813 61.300 -0.017 0.000 1.167 155 I CB 1.279 39.275 38.000 -0.008 0.000 1.320 155 I HN 0.616 nan 8.210 nan 0.000 0.458 156 G N 6.061 114.858 108.800 -0.005 0.000 2.466 156 G HA2 0.571 4.581 3.960 0.083 0.000 0.291 156 G HA3 0.571 4.581 3.960 0.083 0.000 0.291 156 G C -2.105 172.801 174.900 0.010 0.000 1.460 156 G CA -0.476 44.618 45.100 -0.010 0.000 0.791 156 G HN 0.478 nan 8.290 nan 0.000 0.505 157 I N -0.194 120.373 120.570 -0.006 0.000 2.865 157 I HA 0.662 4.882 4.170 0.083 0.000 0.302 157 I C 1.061 177.164 176.117 -0.024 0.000 1.140 157 I CA 0.812 62.109 61.300 -0.005 0.000 1.021 157 I CB 2.022 40.017 38.000 -0.008 0.000 1.233 157 I HN 1.929 nan 8.210 nan 0.000 0.427 158 G N 3.845 112.621 108.800 -0.041 0.000 2.596 158 G HA2 -0.342 3.668 3.960 0.083 0.000 0.304 158 G HA3 -0.342 3.668 3.960 0.083 0.000 0.304 158 G C 0.911 175.755 174.900 -0.093 0.000 1.189 158 G CA 0.462 45.517 45.100 -0.075 0.000 0.986 158 G HN 1.312 nan 8.290 nan 0.000 0.548 159 G N -0.556 108.187 108.800 -0.094 0.000 2.498 159 G HA2 0.162 4.171 3.960 0.083 0.000 0.219 159 G HA3 0.162 4.171 3.960 0.083 0.000 0.219 159 G C 1.705 176.567 174.900 -0.063 0.000 1.119 159 G CA 1.887 46.926 45.100 -0.101 0.000 0.766 159 G HN 1.175 nan 8.290 nan 0.000 0.552 160 S N -0.575 115.106 115.700 -0.031 0.000 2.605 160 S HA 0.161 4.681 4.470 0.083 0.000 0.217 160 S C 1.120 175.722 174.600 0.003 0.000 0.958 160 S CA 0.662 58.855 58.200 -0.012 0.000 0.919 160 S CB 0.282 63.496 63.200 0.023 0.000 0.780 160 S HN 0.628 nan 8.310 nan 0.000 0.507 161 D N 0.387 120.776 120.400 -0.019 0.000 2.760 161 D HA 0.181 4.870 4.640 0.083 0.000 0.285 161 D C 1.542 177.767 176.300 -0.125 0.000 1.178 161 D CA -0.075 53.920 54.000 -0.008 0.000 1.031 161 D CB -0.366 40.442 40.800 0.013 0.000 1.544 161 D HN 0.147 nan 8.370 nan 0.000 0.468 162 L N 0.658 121.814 121.223 -0.111 0.000 2.046 162 L HA 0.112 4.502 4.340 0.083 0.000 0.208 162 L C 2.493 179.314 176.870 -0.081 0.000 1.077 162 L CA 1.599 56.374 54.840 -0.109 0.000 0.747 162 L CB -0.655 41.344 42.059 -0.100 0.000 0.896 162 L HN 0.250 nan 8.230 nan 0.000 0.432 163 G N 0.456 109.241 108.800 -0.025 0.000 2.484 163 G HA2 -0.176 3.834 3.960 0.083 0.000 0.215 163 G HA3 -0.176 3.834 3.960 0.083 0.000 0.215 163 G C -0.725 173.972 174.900 -0.339 0.000 1.219 163 G CA 0.697 45.663 45.100 -0.224 0.000 0.791 163 G HN 0.293 nan 8.290 nan 0.000 0.550 164 P HA -0.098 nan 4.420 nan 0.000 0.216 164 P C 2.099 179.140 177.300 -0.432 0.000 1.153 164 P CA 0.668 63.669 63.100 -0.166 0.000 0.858 164 P CB -0.132 31.628 31.700 0.099 0.000 0.789 165 L N -1.631 119.057 121.223 -0.891 0.000 2.017 165 L HA -0.152 4.238 4.340 0.083 0.000 0.208 165 L C 2.387 178.922 176.870 -0.558 0.000 1.073 165 L CA 1.726 55.832 54.840 -1.223 0.000 0.745 165 L CB -0.597 40.824 42.059 -1.065 0.000 0.894 165 L HN -0.058 nan 8.230 nan 0.000 0.432 166 M N -0.715 118.632 119.600 -0.421 0.000 2.117 166 M HA -0.174 4.356 4.480 0.083 0.000 0.262 166 M C 2.119 178.280 176.300 -0.232 0.000 1.065 166 M CA 1.957 57.070 55.300 -0.310 0.000 1.114 166 M CB -0.438 31.951 32.600 -0.350 0.000 1.361 166 M HN 0.218 nan 8.290 nan 0.000 0.408 167 V N 0.652 120.404 119.914 -0.270 0.000 2.379 167 V HA -0.223 3.946 4.120 0.083 0.000 0.245 167 V C 2.594 178.647 176.094 -0.070 0.000 1.044 167 V CA 2.166 64.360 62.300 -0.177 0.000 1.036 167 V CB -1.444 30.247 31.823 -0.220 0.000 0.664 167 V HN 0.670 nan 8.190 nan 0.000 0.453 168 T N -2.253 112.272 114.554 -0.048 0.000 2.867 168 T HA -0.173 4.226 4.350 0.083 0.000 0.268 168 T C 1.720 176.468 174.700 0.081 0.000 1.057 168 T CA 1.220 63.372 62.100 0.086 0.000 1.136 168 T CB -0.271 68.670 68.868 0.122 0.000 0.874 168 T HN 0.393 nan 8.240 nan 0.000 0.466 169 E N 1.859 122.068 120.200 0.015 0.000 2.077 169 E HA 0.016 4.415 4.350 0.083 0.000 0.193 169 E C 2.617 179.296 176.600 0.132 0.000 0.989 169 E CA 1.402 57.870 56.400 0.114 0.000 0.800 169 E CB -0.702 29.053 29.700 0.090 0.000 0.746 169 E HN 0.695 nan 8.360 nan 0.000 0.452 170 A N 0.640 123.497 122.820 0.061 0.000 1.968 170 A HA -0.040 4.330 4.320 0.083 0.000 0.217 170 A C 1.979 179.522 177.584 -0.068 0.000 1.169 170 A CA 0.736 52.813 52.037 0.066 0.000 0.638 170 A CB -0.211 18.821 19.000 0.053 0.000 0.812 170 A HN 0.165 nan 8.150 nan 0.000 0.446 171 L N -1.029 120.160 121.223 -0.058 0.000 2.872 171 L HA 0.152 4.541 4.340 0.083 0.000 0.245 171 L C 1.663 178.499 176.870 -0.055 0.000 1.211 171 L CA -0.218 54.623 54.840 0.002 0.000 1.013 171 L CB 0.145 42.208 42.059 0.006 0.000 1.326 171 L HN 0.154 nan 8.230 nan 0.000 0.525 172 K N 1.999 122.250 120.400 -0.248 0.000 2.089 172 K HA -0.152 4.218 4.320 0.083 0.000 0.210 172 K C -0.714 175.734 176.600 -0.253 0.000 1.048 172 K CA 1.900 58.076 56.287 -0.184 0.000 0.926 172 K CB -1.013 31.424 32.500 -0.104 0.000 0.714 172 K HN 0.121 nan 8.250 nan 0.000 0.448 173 P HA -0.124 nan 4.420 nan 0.000 0.223 173 P C 0.142 177.110 177.300 -0.554 0.000 1.144 173 P CA 1.164 63.980 63.100 -0.474 0.000 0.783 173 P CB -0.037 31.244 31.700 -0.699 0.000 0.771 174 Y N -1.283 118.861 120.300 -0.260 0.000 2.470 174 Y HA 0.109 4.709 4.550 0.083 0.000 0.284 174 Y C 1.837 177.629 175.900 -0.179 0.000 1.188 174 Y CA 0.221 58.154 58.100 -0.279 0.000 1.269 174 Y CB -0.417 37.702 38.460 -0.569 0.000 1.094 174 Y HN 0.035 nan 8.280 nan 0.000 0.518 175 S N -1.184 114.422 115.700 -0.156 0.000 2.557 175 S HA 0.158 4.678 4.470 0.083 0.000 0.223 175 S C 0.272 174.743 174.600 -0.215 0.000 0.969 175 S CA -0.644 57.359 58.200 -0.329 0.000 0.927 175 S CB -0.208 62.504 63.200 -0.814 0.000 0.806 175 S HN 0.119 nan 8.310 nan 0.000 0.489 176 K N 1.467 121.803 120.400 -0.106 0.000 2.451 176 K HA 0.382 4.752 4.320 0.083 0.000 0.280 176 K C 1.136 177.715 176.600 -0.035 0.000 1.020 176 K CA 0.760 57.011 56.287 -0.059 0.000 1.008 176 K CB 0.121 32.598 32.500 -0.039 0.000 0.917 176 K HN 0.423 nan 8.250 nan 0.000 0.478 177 G N 1.830 110.612 108.800 -0.029 0.000 2.176 177 G HA2 -0.228 3.782 3.960 0.083 0.000 0.253 177 G HA3 -0.228 3.782 3.960 0.083 0.000 0.253 177 G C 0.361 175.247 174.900 -0.023 0.000 0.979 177 G CA -0.152 44.939 45.100 -0.016 0.000 0.641 177 G HN 0.858 nan 8.290 nan 0.000 0.530 178 G N 0.123 108.894 108.800 -0.048 0.000 2.434 178 G HA2 0.774 4.783 3.960 0.083 0.000 0.330 178 G HA3 0.774 4.783 3.960 0.083 0.000 0.330 178 G C -1.820 173.088 174.900 0.013 0.000 1.155 178 G CA -0.792 44.285 45.100 -0.039 0.000 0.917 178 G HN 0.232 nan 8.290 nan 0.000 0.493 179 P HA 0.190 nan 4.420 nan 0.000 0.272 179 P C -0.150 177.237 177.300 0.145 0.000 1.230 179 P CA -0.393 62.746 63.100 0.064 0.000 0.788 179 P CB 1.082 32.790 31.700 0.013 0.000 0.949 180 R N 0.206 120.772 120.500 0.110 0.000 2.623 180 R HA 0.268 4.657 4.340 0.083 0.000 0.271 180 R C -0.039 176.229 176.300 -0.054 0.000 1.043 180 R CA -0.146 55.983 56.100 0.048 0.000 1.083 180 R CB 0.202 30.543 30.300 0.068 0.000 0.974 180 R HN 0.284 nan 8.270 nan 0.000 0.436 181 V N 4.449 124.161 119.914 -0.337 0.000 2.495 181 V HA 0.466 4.636 4.120 0.083 0.000 0.298 181 V C -1.430 174.338 176.094 -0.544 0.000 1.031 181 V CA -0.622 61.414 62.300 -0.440 0.000 0.871 181 V CB 1.080 32.519 31.823 -0.640 0.000 0.988 181 V HN 0.656 nan 8.190 nan 0.000 0.432 182 W N 5.073 126.068 121.300 -0.508 0.000 2.761 182 W HA 0.713 5.421 4.660 0.081 0.000 0.340 182 W C -1.065 175.066 176.519 -0.646 0.000 1.072 182 W CA -0.722 56.400 57.345 -0.372 0.000 1.215 182 W CB 1.694 30.991 29.460 -0.272 0.000 1.420 182 W HN 0.384 nan 8.180 nan 0.000 0.519 183 F N 2.038 122.031 119.950 0.072 0.000 2.460 183 F HA 0.578 5.153 4.527 0.080 0.000 0.341 183 F C -0.287 175.406 175.800 -0.179 0.000 1.130 183 F CA -1.161 56.821 58.000 -0.031 0.000 0.962 183 F CB 1.293 40.278 39.000 -0.026 0.000 1.171 183 F HN -0.180 nan 8.300 nan 0.000 0.436 184 V N 3.033 122.868 119.914 -0.131 0.000 2.417 184 V HA 0.430 4.600 4.120 0.083 0.000 0.291 184 V C 0.061 176.057 176.094 -0.164 0.000 1.024 184 V CA -0.041 61.995 62.300 -0.440 0.000 0.861 184 V CB 1.468 33.131 31.823 -0.267 0.000 0.985 184 V HN 0.949 nan 8.190 nan 0.000 0.436 185 S N 2.949 118.626 115.700 -0.037 0.000 3.448 185 S HA 0.161 4.680 4.470 0.083 0.000 0.254 185 S C 0.669 175.375 174.600 0.176 0.000 1.102 185 S CA -0.206 58.075 58.200 0.134 0.000 0.797 185 S CB -0.125 63.181 63.200 0.177 0.000 0.891 185 S HN 0.539 nan 8.310 nan 0.000 0.474 186 N N 1.607 120.521 118.700 0.356 0.000 2.454 186 N HA 0.175 4.965 4.740 0.083 0.000 0.254 186 N C 0.743 176.325 175.510 0.120 0.000 1.228 186 N CA -0.087 53.065 53.050 0.170 0.000 0.900 186 N CB 0.856 39.396 38.487 0.089 0.000 1.089 186 N HN 0.311 nan 8.380 nan 0.000 0.449 187 I N 1.722 122.326 120.570 0.056 0.000 2.493 187 I HA -0.125 4.094 4.170 0.083 0.000 0.254 187 I C 0.319 176.461 176.117 0.042 0.000 1.160 187 I CA 0.647 61.969 61.300 0.036 0.000 1.445 187 I CB -0.577 37.432 38.000 0.016 0.000 1.086 187 I HN 0.562 nan 8.210 nan 0.000 0.433 188 D N 0.634 121.059 120.400 0.042 0.000 2.662 188 D HA -0.065 4.625 4.640 0.083 0.000 0.237 188 D C 1.577 177.911 176.300 0.056 0.000 1.154 188 D CA 0.912 54.933 54.000 0.035 0.000 0.861 188 D CB 0.752 41.560 40.800 0.013 0.000 1.146 188 D HN 0.358 nan 8.370 nan 0.000 0.518 189 G N 3.252 112.076 108.800 0.039 0.000 2.479 189 G HA2 -0.284 3.726 3.960 0.083 0.000 0.220 189 G HA3 -0.284 3.726 3.960 0.083 0.000 0.220 189 G C 1.507 176.435 174.900 0.047 0.000 1.115 189 G CA 1.089 46.211 45.100 0.037 0.000 0.757 189 G HN 0.586 nan 8.290 nan 0.000 0.560 190 T N -0.463 114.121 114.554 0.051 0.000 2.699 190 T HA -0.193 4.206 4.350 0.083 0.000 0.268 190 T C 1.883 176.653 174.700 0.118 0.000 1.036 190 T CA 1.558 63.693 62.100 0.059 0.000 1.147 190 T CB -0.373 68.517 68.868 0.036 0.000 0.862 190 T HN 0.607 nan 8.240 nan 0.000 0.446 191 H N -0.359 118.718 119.070 0.012 0.000 2.293 191 H HA 0.044 4.648 4.556 0.080 0.000 0.300 191 H C 2.445 177.775 175.328 0.003 0.000 1.082 191 H CA 1.279 57.341 56.048 0.023 0.000 1.308 191 H CB -0.107 29.673 29.762 0.029 0.000 1.375 191 H HN 0.256 nan 8.280 nan 0.000 0.495 192 I N 0.333 120.933 120.570 0.050 0.000 2.315 192 I HA -0.197 4.022 4.170 0.083 0.000 0.248 192 I C 2.503 178.553 176.117 -0.112 0.000 1.117 192 I CA 1.045 62.298 61.300 -0.077 0.000 1.404 192 I CB -0.186 37.764 38.000 -0.084 0.000 1.071 192 I HN 0.329 nan 8.210 nan 0.000 0.419 193 A N 1.715 124.506 122.820 -0.050 0.000 1.877 193 A HA -0.278 4.092 4.320 0.083 0.000 0.216 193 A C 2.277 179.826 177.584 -0.060 0.000 1.186 193 A CA 2.195 54.196 52.037 -0.060 0.000 0.620 193 A CB -0.666 18.328 19.000 -0.009 0.000 0.822 193 A HN 0.615 nan 8.150 nan 0.000 0.443 194 K N -1.317 119.081 120.400 -0.003 0.000 2.217 194 K HA -0.040 4.330 4.320 0.083 0.000 0.202 194 K C 1.683 178.268 176.600 -0.025 0.000 1.051 194 K CA 1.749 58.050 56.287 0.023 0.000 0.952 194 K CB -0.639 31.914 32.500 0.087 0.000 0.736 194 K HN 0.251 nan 8.250 nan 0.000 0.453 195 T N 2.005 116.509 114.554 -0.083 0.000 2.737 195 T HA 0.005 4.405 4.350 0.083 0.000 0.265 195 T C 1.771 176.163 174.700 -0.514 0.000 1.038 195 T CA 1.237 63.169 62.100 -0.281 0.000 1.144 195 T CB -0.183 68.551 68.868 -0.223 0.000 0.866 195 T HN 0.127 nan 8.240 nan 0.000 0.434 196 L N 0.901 121.843 121.223 -0.469 0.000 2.141 196 L HA -0.026 4.364 4.340 0.083 0.000 0.209 196 L C 2.980 179.660 176.870 -0.318 0.000 1.094 196 L CA 0.883 55.320 54.840 -0.671 0.000 0.763 196 L CB -0.676 40.770 42.059 -1.023 0.000 0.908 196 L HN 0.241 nan 8.230 nan 0.000 0.437 197 A N -0.087 122.630 122.820 -0.172 0.000 2.070 197 A HA -0.145 4.224 4.320 0.083 0.000 0.220 197 A C 2.163 179.740 177.584 -0.012 0.000 1.159 197 A CA 1.835 53.857 52.037 -0.025 0.000 0.656 197 A CB -0.362 18.637 19.000 -0.002 0.000 0.800 197 A HN 0.489 nan 8.150 nan 0.000 0.453 198 S N -1.196 114.435 115.700 -0.115 0.000 2.572 198 S HA 0.572 5.091 4.470 0.083 0.000 0.228 198 S C 0.094 174.618 174.600 -0.126 0.000 0.963 198 S CA -0.415 57.739 58.200 -0.078 0.000 0.939 198 S CB -0.230 62.957 63.200 -0.022 0.000 0.804 198 S HN 0.334 nan 8.310 nan 0.000 0.480 199 L N 0.710 121.872 121.223 -0.101 0.000 2.323 199 L HA 0.658 5.048 4.340 0.083 0.000 0.265 199 L C -0.140 176.896 176.870 0.276 0.000 1.012 199 L CA -0.711 54.121 54.840 -0.013 0.000 0.820 199 L CB 2.062 44.001 42.059 -0.200 0.000 1.334 199 L HN 0.090 nan 8.230 nan 0.000 0.427 200 S N 0.477 116.329 115.700 0.254 0.000 2.451 200 S HA 0.457 4.977 4.470 0.083 0.000 0.301 200 S C -2.026 172.762 174.600 0.313 0.000 1.116 200 S CA -1.544 56.801 58.200 0.243 0.000 1.093 200 S CB 1.574 64.853 63.200 0.133 0.000 1.017 200 S HN 0.335 nan 8.310 nan 0.000 0.482 201 P HA -0.065 nan 4.420 nan 0.000 0.219 201 P C 0.663 178.164 177.300 0.336 0.000 1.146 201 P CA 1.067 64.246 63.100 0.132 0.000 0.808 201 P CB 0.110 31.588 31.700 -0.369 0.000 0.779 202 E N -1.118 119.227 120.200 0.242 0.000 2.208 202 E HA -0.070 4.330 4.350 0.083 0.000 0.193 202 E C 0.966 177.769 176.600 0.338 0.000 0.988 202 E CA 1.567 58.075 56.400 0.180 0.000 0.828 202 E CB -0.370 29.295 29.700 -0.058 0.000 0.763 202 E HN 0.380 nan 8.360 nan 0.000 0.478 203 T N -2.628 112.100 114.554 0.290 0.000 3.170 203 T HA 0.250 4.649 4.350 0.083 0.000 0.288 203 T C 0.249 175.064 174.700 0.192 0.000 0.992 203 T CA -0.534 61.705 62.100 0.232 0.000 0.909 203 T CB 0.693 69.642 68.868 0.136 0.000 1.133 203 T HN -0.203 nan 8.240 nan 0.000 0.530 204 S N 1.871 117.720 115.700 0.247 0.000 2.454 204 S HA 0.739 5.259 4.470 0.083 0.000 0.306 204 S C -1.025 173.566 174.600 -0.015 0.000 1.100 204 S CA -0.764 57.436 58.200 0.001 0.000 1.087 204 S CB 1.730 64.866 63.200 -0.108 0.000 1.019 204 S HN 0.462 nan 8.310 nan 0.000 0.480 205 L N 3.761 124.825 121.223 -0.266 0.000 2.325 205 L HA 0.665 5.054 4.340 0.083 0.000 0.281 205 L C -1.689 174.870 176.870 -0.518 0.000 1.004 205 L CA -0.335 54.351 54.840 -0.258 0.000 0.823 205 L CB 0.316 42.271 42.059 -0.174 0.000 1.236 205 L HN 0.509 nan 8.230 nan 0.000 0.415 206 F N 5.670 125.375 119.950 -0.409 0.000 2.408 206 F HA 0.525 5.101 4.527 0.082 0.000 0.344 206 F C 0.190 175.837 175.800 -0.256 0.000 1.112 206 F CA -0.303 57.430 58.000 -0.445 0.000 1.096 206 F CB 1.211 39.699 39.000 -0.853 0.000 1.129 206 F HN 0.266 nan 8.300 nan 0.000 0.486 207 I N 5.301 125.862 120.570 -0.016 0.000 2.390 207 I HA 0.253 4.473 4.170 0.083 0.000 0.283 207 I C -0.827 175.317 176.117 0.044 0.000 1.016 207 I CA -0.576 60.718 61.300 -0.010 0.000 1.151 207 I CB 0.913 38.849 38.000 -0.106 0.000 1.293 207 I HN 0.306 nan 8.210 nan 0.000 0.458 208 I N 5.905 126.547 120.570 0.119 0.000 2.291 208 I HA 0.339 4.558 4.170 0.083 0.000 0.292 208 I C 0.680 176.877 176.117 0.133 0.000 1.064 208 I CA -0.298 61.051 61.300 0.081 0.000 1.269 208 I CB 0.665 38.702 38.000 0.060 0.000 1.418 208 I HN 0.506 nan 8.210 nan 0.000 0.485 209 A N 5.009 127.859 122.820 0.049 0.000 2.256 209 A HA 0.656 5.026 4.320 0.083 0.000 0.317 209 A C 0.122 177.751 177.584 0.075 0.000 1.318 209 A CA -0.376 51.715 52.037 0.090 0.000 0.894 209 A CB 0.768 19.792 19.000 0.039 0.000 1.165 209 A HN 0.645 nan 8.150 nan 0.000 0.525 210 S N 2.136 117.950 115.700 0.190 0.000 2.616 210 S HA 0.235 4.754 4.470 0.083 0.000 0.276 210 S C 0.555 175.297 174.600 0.237 0.000 1.159 210 S CA -0.447 57.835 58.200 0.137 0.000 1.000 210 S CB 0.980 64.129 63.200 -0.084 0.000 1.117 210 S HN 0.807 nan 8.310 nan 0.000 0.464 211 K N 2.286 122.824 120.400 0.230 0.000 2.044 211 K HA -0.133 4.237 4.320 0.083 0.000 0.210 211 K C 1.809 178.366 176.600 -0.071 0.000 1.049 211 K CA 2.568 58.886 56.287 0.052 0.000 0.927 211 K CB -0.455 32.132 32.500 0.145 0.000 0.713 211 K HN 0.779 nan 8.250 nan 0.000 0.443 212 T N -2.749 111.813 114.554 0.014 0.000 3.014 212 T HA -0.045 4.355 4.350 0.083 0.000 0.263 212 T C 0.958 175.728 174.700 0.117 0.000 1.078 212 T CA 0.548 62.659 62.100 0.018 0.000 1.135 212 T CB -0.357 68.518 68.868 0.012 0.000 0.895 212 T HN 0.365 nan 8.240 nan 0.000 0.480 213 F N 2.183 122.088 119.950 -0.076 0.000 3.084 213 F HA -0.289 4.288 4.527 0.082 0.000 0.286 213 F C 1.028 176.793 175.800 -0.058 0.000 0.855 213 F CA 1.073 59.025 58.000 -0.080 0.000 1.091 213 F CB -1.607 37.340 39.000 -0.090 0.000 1.177 213 F HN 0.536 nan 8.300 nan 0.000 0.542 214 T N -4.994 109.547 114.554 -0.021 0.000 3.087 214 T HA 0.178 4.578 4.350 0.083 0.000 0.283 214 T C 0.503 175.170 174.700 -0.055 0.000 0.956 214 T CA 0.497 62.583 62.100 -0.024 0.000 0.894 214 T CB 0.150 69.032 68.868 0.024 0.000 1.160 214 T HN 0.083 nan 8.240 nan 0.000 0.532 215 T N 3.122 117.625 114.554 -0.085 0.000 2.867 215 T HA 0.086 4.485 4.350 0.083 0.000 0.297 215 T C 1.264 175.915 174.700 -0.082 0.000 0.989 215 T CA 0.037 62.094 62.100 -0.070 0.000 1.159 215 T CB 1.413 70.237 68.868 -0.074 0.000 0.928 215 T HN 0.411 nan 8.240 nan 0.000 0.538 216 Q N 2.603 122.375 119.800 -0.047 0.000 2.061 216 Q HA -0.209 4.181 4.340 0.083 0.000 0.204 216 Q C 1.736 177.708 176.000 -0.047 0.000 0.984 216 Q CA 1.881 57.661 55.803 -0.039 0.000 0.846 216 Q CB 0.058 28.787 28.738 -0.015 0.000 0.902 216 Q HN 0.741 nan 8.270 nan 0.000 0.421 217 E N -0.492 119.683 120.200 -0.042 0.000 2.058 217 E HA -0.159 4.240 4.350 0.083 0.000 0.194 217 E C 2.003 178.565 176.600 -0.064 0.000 0.997 217 E CA 1.965 58.344 56.400 -0.035 0.000 0.801 217 E CB -0.186 29.503 29.700 -0.018 0.000 0.746 217 E HN 0.321 nan 8.360 nan 0.000 0.450 218 T N 0.843 115.334 114.554 -0.105 0.000 2.812 218 T HA -0.056 4.343 4.350 0.083 0.000 0.264 218 T C 1.708 176.263 174.700 -0.242 0.000 1.042 218 T CA 0.719 62.719 62.100 -0.167 0.000 1.140 218 T CB -0.046 68.697 68.868 -0.208 0.000 0.870 218 T HN 0.031 nan 8.240 nan 0.000 0.445 219 I N 1.782 122.197 120.570 -0.258 0.000 2.315 219 I HA -0.095 4.125 4.170 0.083 0.000 0.248 219 I C 2.583 178.642 176.117 -0.096 0.000 1.117 219 I CA 1.370 62.508 61.300 -0.269 0.000 1.404 219 I CB -1.790 36.084 38.000 -0.210 0.000 1.071 219 I HN 0.256 nan 8.210 nan 0.000 0.419 220 T N 1.419 115.938 114.554 -0.057 0.000 2.674 220 T HA -0.137 4.263 4.350 0.083 0.000 0.265 220 T C 1.794 176.491 174.700 -0.006 0.000 1.039 220 T CA 1.368 63.462 62.100 -0.010 0.000 1.150 220 T CB -0.258 68.605 68.868 -0.008 0.000 0.864 220 T HN 0.255 nan 8.240 nan 0.000 0.427 221 N N 1.421 120.101 118.700 -0.033 0.000 2.094 221 N HA -0.076 4.714 4.740 0.083 0.000 0.191 221 N C 2.114 177.610 175.510 -0.022 0.000 1.023 221 N CA 1.483 54.513 53.050 -0.033 0.000 0.857 221 N CB -0.556 37.903 38.487 -0.046 0.000 1.013 221 N HN 0.439 nan 8.380 nan 0.000 0.426 222 A N 1.247 124.042 122.820 -0.042 0.000 1.902 222 A HA -0.132 4.238 4.320 0.083 0.000 0.217 222 A C 2.095 179.834 177.584 0.258 0.000 1.181 222 A CA 1.344 53.397 52.037 0.028 0.000 0.623 222 A CB -0.452 18.353 19.000 -0.326 0.000 0.818 222 A HN 0.356 nan 8.150 nan 0.000 0.443 223 E N -0.872 119.476 120.200 0.246 0.000 2.106 223 E HA -0.117 4.283 4.350 0.083 0.000 0.192 223 E C 2.029 178.683 176.600 0.090 0.000 0.984 223 E CA 1.487 58.010 56.400 0.206 0.000 0.806 223 E CB -0.283 29.511 29.700 0.158 0.000 0.750 223 E HN 0.589 nan 8.360 nan 0.000 0.458 224 T N 0.936 115.528 114.554 0.063 0.000 2.746 224 T HA -0.153 4.246 4.350 0.083 0.000 0.267 224 T C 2.011 176.749 174.700 0.062 0.000 1.039 224 T CA 1.230 63.358 62.100 0.046 0.000 1.142 224 T CB -0.206 68.670 68.868 0.013 0.000 0.866 224 T HN 0.245 nan 8.240 nan 0.000 0.444 225 A N 1.466 124.286 122.820 0.001 0.000 1.902 225 A HA -0.117 4.253 4.320 0.083 0.000 0.217 225 A C 2.216 179.909 177.584 0.181 0.000 1.181 225 A CA 1.974 53.952 52.037 -0.098 0.000 0.623 225 A CB -0.519 18.159 19.000 -0.537 0.000 0.818 225 A HN 0.475 nan 8.150 nan 0.000 0.443 226 K N -0.298 120.186 120.400 0.139 0.000 2.097 226 K HA -0.181 4.188 4.320 0.083 0.000 0.205 226 K C 2.084 178.735 176.600 0.085 0.000 1.050 226 K CA 1.573 57.845 56.287 -0.025 0.000 0.938 226 K CB -0.145 32.132 32.500 -0.371 0.000 0.718 226 K HN 0.644 nan 8.250 nan 0.000 0.442 227 E N -0.477 119.772 120.200 0.080 0.000 2.077 227 E HA -0.229 4.170 4.350 0.083 0.000 0.193 227 E C 1.777 178.457 176.600 0.134 0.000 0.989 227 E CA 1.321 57.761 56.400 0.068 0.000 0.800 227 E CB -0.259 29.474 29.700 0.055 0.000 0.746 227 E HN 0.506 nan 8.360 nan 0.000 0.452 228 W N 0.470 121.780 121.300 0.016 0.000 2.358 228 W HA -0.248 4.463 4.660 0.084 0.000 0.303 228 W C 1.915 178.470 176.519 0.060 0.000 1.208 228 W CA 1.878 59.243 57.345 0.033 0.000 1.274 228 W CB -0.571 28.918 29.460 0.048 0.000 1.138 228 W HN 0.188 nan 8.180 nan 0.000 0.515 229 F N 0.731 120.759 119.950 0.130 0.000 2.102 229 F HA -0.156 4.421 4.527 0.083 0.000 0.298 229 F C 2.028 177.684 175.800 -0.241 0.000 1.105 229 F CA 2.131 60.081 58.000 -0.083 0.000 1.239 229 F CB -0.763 38.402 39.000 0.275 0.000 0.991 229 F HN -0.171 nan 8.300 nan 0.000 0.474 230 L N -0.106 120.994 121.223 -0.205 0.000 2.291 230 L HA -0.135 4.255 4.340 0.083 0.000 0.214 230 L C 2.215 178.881 176.870 -0.340 0.000 1.120 230 L CA 1.035 55.677 54.840 -0.330 0.000 0.799 230 L CB -0.588 41.391 42.059 -0.133 0.000 0.925 230 L HN 0.124 nan 8.230 nan 0.000 0.446 231 E N 0.161 120.196 120.200 -0.276 0.000 2.153 231 E HA -0.191 4.208 4.350 0.083 0.000 0.194 231 E C 2.114 178.528 176.600 -0.311 0.000 0.988 231 E CA 1.382 57.639 56.400 -0.239 0.000 0.811 231 E CB 0.026 29.621 29.700 -0.175 0.000 0.746 231 E HN 0.460 nan 8.360 nan 0.000 0.466 232 A N -0.029 122.510 122.820 -0.469 0.000 1.887 232 A HA 0.245 4.614 4.320 0.083 0.000 0.212 232 A C 2.243 179.536 177.584 -0.484 0.000 1.198 232 A CA 1.120 52.892 52.037 -0.443 0.000 0.628 232 A CB -0.519 18.172 19.000 -0.514 0.000 0.847 232 A HN 0.289 nan 8.150 nan 0.000 0.449 233 A N -0.761 121.510 122.820 -0.916 0.000 1.930 233 A HA 0.122 4.492 4.320 0.083 0.000 0.215 233 A C 1.205 178.460 177.584 -0.549 0.000 1.176 233 A CA 1.269 52.607 52.037 -1.165 0.000 0.632 233 A CB -0.375 17.412 19.000 -2.022 0.000 0.819 233 A HN 0.483 nan 8.150 nan 0.000 0.445 234 K N -0.511 119.634 120.400 -0.425 0.000 3.069 234 K HA -0.199 4.171 4.320 0.083 0.000 0.267 234 K C -0.840 175.657 176.600 -0.172 0.000 1.082 234 K CA 0.976 57.122 56.287 -0.235 0.000 0.782 234 K CB -1.500 30.901 32.500 -0.165 0.000 1.230 234 K HN 0.596 nan 8.250 nan 0.000 0.488 235 D N -1.005 119.283 120.400 -0.188 0.000 2.591 235 D HA 0.145 4.834 4.640 0.083 0.000 0.222 235 D C -1.925 174.351 176.300 -0.041 0.000 1.360 235 D CA -1.775 52.170 54.000 -0.091 0.000 0.967 235 D CB 1.510 42.274 40.800 -0.060 0.000 1.456 235 D HN -0.198 nan 8.370 nan 0.000 0.588 236 P HA -0.119 nan 4.420 nan 0.000 0.220 236 P C 1.194 178.519 177.300 0.042 0.000 1.148 236 P CA 0.758 63.854 63.100 -0.006 0.000 0.803 236 P CB 0.173 31.851 31.700 -0.037 0.000 0.782 237 S N 0.056 115.785 115.700 0.049 0.000 2.447 237 S HA -0.019 4.501 4.470 0.083 0.000 0.233 237 S C 2.133 176.822 174.600 0.149 0.000 1.006 237 S CA 0.877 59.123 58.200 0.076 0.000 0.957 237 S CB -1.172 62.061 63.200 0.056 0.000 0.773 237 S HN 0.145 nan 8.310 nan 0.000 0.507 238 A N 1.312 124.254 122.820 0.204 0.000 2.067 238 A HA 0.173 4.543 4.320 0.083 0.000 0.219 238 A C 2.241 180.131 177.584 0.509 0.000 1.158 238 A CA 1.102 53.368 52.037 0.382 0.000 0.661 238 A CB -0.876 18.312 19.000 0.313 0.000 0.801 238 A HN 0.447 nan 8.150 nan 0.000 0.452 239 V N -0.033 120.097 119.914 0.359 0.000 2.392 239 V HA -0.305 3.865 4.120 0.083 0.000 0.249 239 V C 2.973 179.248 176.094 0.301 0.000 1.059 239 V CA 1.878 64.310 62.300 0.220 0.000 1.051 239 V CB -1.156 30.668 31.823 0.001 0.000 0.658 239 V HN 0.606 nan 8.190 nan 0.000 0.455 240 A N -0.469 122.502 122.820 0.251 0.000 2.125 240 A HA -0.200 4.170 4.320 0.083 0.000 0.219 240 A C 2.172 179.970 177.584 0.356 0.000 1.156 240 A CA 1.601 53.793 52.037 0.260 0.000 0.671 240 A CB -0.356 18.744 19.000 0.166 0.000 0.794 240 A HN 0.614 nan 8.150 nan 0.000 0.459 241 K N -1.635 118.975 120.400 0.351 0.000 2.393 241 K HA 0.105 4.474 4.320 0.083 0.000 0.193 241 K C 0.624 177.367 176.600 0.238 0.000 1.026 241 K CA 0.558 57.030 56.287 0.308 0.000 1.064 241 K CB 0.146 32.720 32.500 0.123 0.000 0.833 241 K HN 0.605 nan 8.250 nan 0.000 0.521 242 H N -1.604 117.688 119.070 0.371 0.000 3.535 242 H HA 0.199 4.804 4.556 0.082 0.000 0.260 242 H C -0.652 174.671 175.328 -0.010 0.000 1.173 242 H CA -0.028 56.106 56.048 0.144 0.000 1.168 242 H CB 0.772 30.417 29.762 -0.196 0.000 1.568 242 H HN -0.051 nan 8.280 nan 0.000 0.602 243 F N 1.958 122.041 119.950 0.222 0.000 2.539 243 F HA 0.373 4.948 4.527 0.080 0.000 0.318 243 F C 0.128 176.039 175.800 0.186 0.000 1.135 243 F CA -1.170 56.964 58.000 0.223 0.000 0.915 243 F CB 2.092 41.222 39.000 0.217 0.000 1.176 243 F HN -0.236 nan 8.300 nan 0.000 0.440 244 V N 0.362 120.430 119.914 0.258 0.000 3.046 244 V HA 1.018 5.188 4.120 0.083 0.000 0.316 244 V C -0.885 175.330 176.094 0.202 0.000 1.104 244 V CA -1.054 61.350 62.300 0.174 0.000 1.006 244 V CB 1.576 33.409 31.823 0.017 0.000 1.058 244 V HN 0.900 nan 8.190 nan 0.000 0.440 245 A N 3.062 125.992 122.820 0.183 0.000 2.386 245 A HA 0.904 5.273 4.320 0.083 0.000 0.311 245 A C -0.912 176.778 177.584 0.177 0.000 1.068 245 A CA -0.789 51.355 52.037 0.177 0.000 0.743 245 A CB 1.443 20.432 19.000 -0.018 0.000 1.258 245 A HN 1.078 nan 8.150 nan 0.000 0.429 246 L N 1.837 123.184 121.223 0.206 0.000 2.316 246 L HA 0.751 5.141 4.340 0.083 0.000 0.280 246 L C 0.056 177.129 176.870 0.339 0.000 1.006 246 L CA -0.279 54.704 54.840 0.239 0.000 0.836 246 L CB 1.208 43.354 42.059 0.145 0.000 1.221 246 L HN 0.653 nan 8.230 nan 0.000 0.418 247 S N -0.000 115.797 115.700 0.163 0.000 2.611 247 S HA 0.409 4.928 4.470 0.083 0.000 0.268 247 S C 0.433 174.649 174.600 -0.640 0.000 1.156 247 S CA 0.177 58.279 58.200 -0.164 0.000 0.817 247 S CB 1.871 64.981 63.200 -0.149 0.000 1.122 247 S HN 0.728 nan 8.310 nan 0.000 0.466 248 T N -0.490 113.610 114.554 -0.757 0.000 3.022 248 T HA 0.276 4.675 4.350 0.083 0.000 0.250 248 T C 0.321 174.798 174.700 -0.371 0.000 1.060 248 T CA 0.109 61.808 62.100 -0.667 0.000 1.013 248 T CB -0.250 68.215 68.868 -0.672 0.000 0.982 248 T HN 0.321 nan 8.240 nan 0.000 0.508 249 N N 1.791 120.318 118.700 -0.289 0.000 2.955 249 N HA 0.256 5.045 4.740 0.083 0.000 0.242 249 N C 0.773 176.146 175.510 -0.227 0.000 1.123 249 N CA -0.051 52.885 53.050 -0.189 0.000 0.949 249 N CB 0.883 39.320 38.487 -0.083 0.000 1.214 249 N HN 0.177 nan 8.380 nan 0.000 0.504 250 T N 0.683 115.117 114.554 -0.200 0.000 2.720 250 T HA -0.162 4.238 4.350 0.083 0.000 0.268 250 T C 1.824 176.435 174.700 -0.148 0.000 1.037 250 T CA 1.775 63.763 62.100 -0.187 0.000 1.144 250 T CB -0.014 68.773 68.868 -0.135 0.000 0.864 250 T HN 0.565 nan 8.240 nan 0.000 0.444 251 A N 1.713 124.475 122.820 -0.097 0.000 1.902 251 A HA -0.125 4.245 4.320 0.083 0.000 0.217 251 A C 2.327 179.888 177.584 -0.038 0.000 1.181 251 A CA 1.295 53.299 52.037 -0.054 0.000 0.623 251 A CB -0.295 18.688 19.000 -0.028 0.000 0.818 251 A HN 0.213 nan 8.150 nan 0.000 0.443 252 K N -0.325 120.054 120.400 -0.035 0.000 2.155 252 K HA 0.032 4.402 4.320 0.083 0.000 0.203 252 K C 1.989 178.598 176.600 0.016 0.000 1.052 252 K CA 1.003 57.326 56.287 0.060 0.000 0.948 252 K CB -0.631 31.964 32.500 0.159 0.000 0.728 252 K HN 0.355 nan 8.250 nan 0.000 0.448 253 V N 1.715 121.417 119.914 -0.354 0.000 2.295 253 V HA -0.248 3.922 4.120 0.083 0.000 0.246 253 V C 2.555 178.578 176.094 -0.118 0.000 1.049 253 V CA 1.766 63.715 62.300 -0.585 0.000 1.024 253 V CB -0.377 31.011 31.823 -0.725 0.000 0.648 253 V HN 0.346 nan 8.190 nan 0.000 0.447 254 K N -0.062 120.285 120.400 -0.090 0.000 2.063 254 K HA -0.276 4.094 4.320 0.083 0.000 0.208 254 K C 2.251 178.866 176.600 0.026 0.000 1.048 254 K CA 2.111 58.382 56.287 -0.026 0.000 0.928 254 K CB -0.192 32.286 32.500 -0.038 0.000 0.713 254 K HN 0.558 nan 8.250 nan 0.000 0.442 255 E N -0.382 119.850 120.200 0.053 0.000 2.085 255 E HA -0.227 4.173 4.350 0.083 0.000 0.194 255 E C 1.790 178.462 176.600 0.119 0.000 0.994 255 E CA 1.300 57.746 56.400 0.077 0.000 0.801 255 E CB -0.193 29.564 29.700 0.095 0.000 0.743 255 E HN 0.404 nan 8.360 nan 0.000 0.453 256 F N -0.182 119.810 119.950 0.071 0.000 2.333 256 F HA -0.026 4.553 4.527 0.087 0.000 0.300 256 F C 1.249 177.060 175.800 0.018 0.000 1.083 256 F CA 1.584 59.641 58.000 0.095 0.000 1.395 256 F CB 0.317 39.493 39.000 0.293 0.000 1.056 256 F HN 0.175 nan 8.300 nan 0.000 0.529 257 G N 1.112 109.910 108.800 -0.003 0.000 2.141 257 G HA2 -0.205 3.804 3.960 0.083 0.000 0.164 257 G HA3 -0.205 3.804 3.960 0.083 0.000 0.164 257 G C -0.023 174.870 174.900 -0.011 0.000 1.009 257 G CA -0.079 44.959 45.100 -0.103 0.000 0.677 257 G HN 0.322 nan 8.290 nan 0.000 0.508 258 I N 1.042 121.684 120.570 0.120 0.000 2.396 258 I HA 0.257 4.477 4.170 0.083 0.000 0.292 258 I C 0.328 176.476 176.117 0.052 0.000 0.999 258 I CA -0.720 60.661 61.300 0.135 0.000 1.310 258 I CB 0.947 39.080 38.000 0.221 0.000 1.404 258 I HN -0.023 nan 8.210 nan 0.000 0.496 259 D N 8.167 128.604 120.400 0.062 0.000 2.525 259 D HA -0.009 4.681 4.640 0.083 0.000 0.235 259 D C -1.491 174.799 176.300 -0.016 0.000 1.137 259 D CA -0.860 53.158 54.000 0.030 0.000 0.868 259 D CB 0.952 41.789 40.800 0.063 0.000 1.180 259 D HN 0.248 nan 8.370 nan 0.000 0.465 260 P HA -0.152 nan 4.420 nan 0.000 0.216 260 P C 0.908 178.144 177.300 -0.108 0.000 1.150 260 P CA 1.164 64.219 63.100 -0.074 0.000 0.837 260 P CB 0.213 31.879 31.700 -0.057 0.000 0.786 261 Q N -1.499 118.251 119.800 -0.083 0.000 2.436 261 Q HA -0.023 4.367 4.340 0.083 0.000 0.209 261 Q C 0.707 176.593 176.000 -0.191 0.000 0.965 261 Q CA 0.529 56.262 55.803 -0.116 0.000 0.910 261 Q CB -0.324 28.390 28.738 -0.040 0.000 0.980 261 Q HN 0.213 nan 8.270 nan 0.000 0.491 262 N N -0.237 118.383 118.700 -0.133 0.000 2.251 262 N HA 0.108 4.897 4.740 0.083 0.000 0.217 262 N C -0.632 174.770 175.510 -0.179 0.000 1.124 262 N CA 0.176 53.145 53.050 -0.136 0.000 0.843 262 N CB 0.452 38.975 38.487 0.059 0.000 1.024 262 N HN 0.224 nan 8.380 nan 0.000 0.501 263 M N 0.611 120.038 119.600 -0.289 0.000 2.205 263 M HA 0.356 4.885 4.480 0.083 0.000 0.344 263 M C -1.365 174.706 176.300 -0.382 0.000 1.085 263 M CA -0.598 54.568 55.300 -0.223 0.000 1.001 263 M CB 0.630 33.109 32.600 -0.203 0.000 1.626 263 M HN -0.178 nan 8.290 nan 0.000 0.442 264 F N 3.529 123.394 119.950 -0.141 0.000 2.332 264 F HA 0.368 4.944 4.527 0.081 0.000 0.368 264 F C 0.089 175.828 175.800 -0.103 0.000 1.110 264 F CA -0.574 57.360 58.000 -0.110 0.000 1.087 264 F CB 0.840 39.776 39.000 -0.107 0.000 1.235 264 F HN 0.535 nan 8.300 nan 0.000 0.470 265 E N 3.983 124.139 120.200 -0.073 0.000 2.343 265 E HA 0.483 4.882 4.350 0.083 0.000 0.269 265 E C -0.575 175.691 176.600 -0.558 0.000 1.047 265 E CA -0.408 55.800 56.400 -0.320 0.000 0.874 265 E CB 1.227 30.692 29.700 -0.392 0.000 1.033 265 E HN 0.540 nan 8.360 nan 0.000 0.409 266 F N -0.889 118.477 119.950 -0.974 0.000 2.876 266 F HA 0.721 5.295 4.527 0.078 0.000 0.358 266 F C -0.868 174.042 175.800 -1.483 0.000 1.209 266 F CA -1.141 55.962 58.000 -1.496 0.000 1.051 266 F CB 1.238 39.886 39.000 -0.587 0.000 1.474 266 F HN 0.293 nan 8.300 nan 0.000 0.521 267 W N 0.908 121.959 121.300 -0.414 0.000 2.975 267 W HA 0.191 4.901 4.660 0.082 0.000 0.342 267 W C 0.052 176.181 176.519 -0.650 0.000 1.168 267 W CA -0.340 56.559 57.345 -0.743 0.000 1.141 267 W CB 1.304 29.927 29.460 -1.396 0.000 1.445 267 W HN 0.711 nan 8.180 nan 0.000 0.560 268 D N -0.501 119.727 120.400 -0.287 0.000 2.263 268 D HA -0.201 4.489 4.640 0.083 0.000 0.208 268 D C 1.453 177.775 176.300 0.037 0.000 0.971 268 D CA 1.228 55.167 54.000 -0.102 0.000 0.867 268 D CB -0.551 40.245 40.800 -0.007 0.000 0.929 268 D HN 0.546 nan 8.370 nan 0.000 0.492 269 W N 0.673 122.096 121.300 0.206 0.000 3.292 269 W HA 0.349 5.060 4.660 0.085 0.000 0.263 269 W C -0.569 176.069 176.519 0.198 0.000 1.318 269 W CA -0.649 56.780 57.345 0.141 0.000 1.663 269 W CB -0.430 29.067 29.460 0.063 0.000 1.114 269 W HN -0.263 nan 8.180 nan 0.000 0.706 270 V N 2.712 122.811 119.914 0.309 0.000 2.320 270 V HA 0.420 4.590 4.120 0.083 0.000 0.265 270 V C 1.053 177.377 176.094 0.384 0.000 1.048 270 V CA -0.624 61.929 62.300 0.423 0.000 0.865 270 V CB 0.216 32.305 31.823 0.443 0.000 1.043 270 V HN 0.139 nan 8.190 nan 0.000 0.474 271 G N 3.354 112.405 108.800 0.418 0.000 2.441 271 G HA2 0.365 4.375 3.960 0.083 0.000 0.243 271 G HA3 0.365 4.375 3.960 0.083 0.000 0.243 271 G C 1.136 176.230 174.900 0.323 0.000 1.281 271 G CA 0.198 45.541 45.100 0.404 0.000 0.854 271 G HN 0.878 nan 8.290 nan 0.000 0.560 272 G N 1.934 110.856 108.800 0.204 0.000 2.476 272 G HA2 -0.284 3.725 3.960 0.083 0.000 0.218 272 G HA3 -0.284 3.725 3.960 0.083 0.000 0.218 272 G C 1.668 176.562 174.900 -0.009 0.000 1.164 272 G CA 0.931 46.093 45.100 0.103 0.000 0.768 272 G HN 0.795 nan 8.290 nan 0.000 0.560 273 R N -0.792 119.646 120.500 -0.103 0.000 2.328 273 R HA 0.131 4.521 4.340 0.083 0.000 0.200 273 R C 0.280 176.247 176.300 -0.555 0.000 0.983 273 R CA 0.496 56.363 56.100 -0.389 0.000 1.062 273 R CB -0.309 29.682 30.300 -0.516 0.000 0.956 273 R HN 0.473 nan 8.270 nan 0.000 0.479 274 Y N 0.430 120.746 120.300 0.025 0.000 2.715 274 Y HA 0.187 4.784 4.550 0.078 0.000 0.255 274 Y C 1.270 177.316 175.900 0.244 0.000 1.139 274 Y CA -0.339 57.820 58.100 0.099 0.000 1.151 274 Y CB 1.270 39.641 38.460 -0.150 0.000 1.201 274 Y HN 0.205 nan 8.280 nan 0.000 0.556 275 S N -0.722 115.072 115.700 0.158 0.000 2.524 275 S HA -0.025 4.495 4.470 0.083 0.000 0.215 275 S C 1.623 176.153 174.600 -0.117 0.000 0.986 275 S CA 0.056 58.276 58.200 0.033 0.000 0.911 275 S CB -0.493 62.625 63.200 -0.137 0.000 0.805 275 S HN 0.445 nan 8.310 nan 0.000 0.501 276 L N -1.348 119.711 121.223 -0.273 0.000 2.353 276 L HA 0.276 4.665 4.340 0.083 0.000 0.220 276 L C 1.772 178.480 176.870 -0.269 0.000 1.133 276 L CA 0.960 55.566 54.840 -0.391 0.000 0.798 276 L CB -1.492 40.213 42.059 -0.591 0.000 0.922 276 L HN 0.368 nan 8.230 nan 0.000 0.445 277 W N 0.681 122.053 121.300 0.120 0.000 2.678 277 W HA 0.213 4.921 4.660 0.080 0.000 0.256 277 W C 1.894 178.566 176.519 0.256 0.000 1.280 277 W CA 0.372 57.799 57.345 0.137 0.000 1.345 277 W CB -0.687 28.833 29.460 0.100 0.000 1.118 277 W HN 0.358 nan 8.180 nan 0.000 0.629 278 S N 0.400 116.293 115.700 0.322 0.000 2.566 278 S HA 0.629 5.149 4.470 0.083 0.000 0.277 278 S C 1.688 176.352 174.600 0.108 0.000 1.150 278 S CA -0.080 58.255 58.200 0.225 0.000 1.032 278 S CB 0.449 63.639 63.200 -0.017 0.000 1.157 278 S HN 0.040 nan 8.310 nan 0.000 0.507 279 A N 0.336 123.160 122.820 0.005 0.000 2.042 279 A HA -0.063 4.307 4.320 0.083 0.000 0.222 279 A C 2.087 179.557 177.584 -0.189 0.000 1.167 279 A CA 1.516 53.532 52.037 -0.035 0.000 0.649 279 A CB -1.205 17.854 19.000 0.097 0.000 0.809 279 A HN 0.728 nan 8.150 nan 0.000 0.457 280 I N -0.081 120.284 120.570 -0.342 0.000 2.423 280 I HA -0.207 4.012 4.170 0.083 0.000 0.254 280 I C 2.357 178.355 176.117 -0.198 0.000 1.151 280 I CA 1.491 62.616 61.300 -0.291 0.000 1.421 280 I CB -1.645 36.113 38.000 -0.403 0.000 1.079 280 I HN 0.390 nan 8.210 nan 0.000 0.431 281 G N 0.363 109.059 108.800 -0.174 0.000 2.956 281 G HA2 -0.095 3.915 3.960 0.083 0.000 0.207 281 G HA3 -0.095 3.915 3.960 0.083 0.000 0.207 281 G C 1.602 176.229 174.900 -0.455 0.000 1.162 281 G CA -0.123 44.851 45.100 -0.210 0.000 0.796 281 G HN 0.278 nan 8.290 nan 0.000 0.527 282 L N 1.985 122.976 121.223 -0.386 0.000 2.042 282 L HA -0.142 4.248 4.340 0.083 0.000 0.210 282 L C 3.062 179.755 176.870 -0.295 0.000 1.076 282 L CA 2.569 57.159 54.840 -0.416 0.000 0.749 282 L CB -0.573 41.184 42.059 -0.504 0.000 0.893 282 L HN 0.312 nan 8.230 nan 0.000 0.432 283 S N -1.016 114.560 115.700 -0.207 0.000 2.399 283 S HA -0.181 4.338 4.470 0.083 0.000 0.231 283 S C 2.037 176.604 174.600 -0.054 0.000 1.022 283 S CA 1.424 59.542 58.200 -0.137 0.000 0.983 283 S CB -1.004 62.117 63.200 -0.132 0.000 0.803 283 S HN 0.524 nan 8.310 nan 0.000 0.480 284 I N 2.484 123.015 120.570 -0.065 0.000 2.142 284 I HA -0.160 4.060 4.170 0.083 0.000 0.240 284 I C 3.128 179.238 176.117 -0.011 0.000 1.078 284 I CA 1.305 62.610 61.300 0.008 0.000 1.343 284 I CB -0.773 37.248 38.000 0.035 0.000 1.046 284 I HN 0.421 nan 8.210 nan 0.000 0.405 285 A N 0.797 123.482 122.820 -0.225 0.000 1.933 285 A HA -0.148 4.221 4.320 0.083 0.000 0.218 285 A C 2.308 179.881 177.584 -0.020 0.000 1.175 285 A CA 1.450 53.396 52.037 -0.151 0.000 0.628 285 A CB -0.848 17.950 19.000 -0.336 0.000 0.814 285 A HN 0.391 nan 8.150 nan 0.000 0.444 286 L N -1.886 119.302 121.223 -0.060 0.000 2.093 286 L HA -0.169 4.221 4.340 0.083 0.000 0.208 286 L C 2.646 179.535 176.870 0.032 0.000 1.085 286 L CA 1.648 56.459 54.840 -0.048 0.000 0.755 286 L CB -0.500 41.497 42.059 -0.105 0.000 0.904 286 L HN 0.569 nan 8.230 nan 0.000 0.435 287 H N -0.367 118.676 119.070 -0.044 0.000 2.333 287 H HA -0.082 4.524 4.556 0.083 0.000 0.302 287 H C 1.808 177.158 175.328 0.036 0.000 1.075 287 H CA 1.866 57.906 56.048 -0.013 0.000 1.348 287 H CB 0.240 30.000 29.762 -0.003 0.000 1.393 287 H HN 0.171 nan 8.280 nan 0.000 0.509 288 V N -3.264 116.685 119.914 0.058 0.000 3.643 288 V HA 0.500 4.670 4.120 0.083 0.000 0.280 288 V C 0.852 177.073 176.094 0.212 0.000 1.351 288 V CA 0.480 62.837 62.300 0.095 0.000 1.073 288 V CB -0.159 31.738 31.823 0.123 0.000 0.863 288 V HN 0.668 nan 8.190 nan 0.000 0.436 289 G N -0.091 108.787 108.800 0.129 0.000 2.712 289 G HA2 -0.200 3.810 3.960 0.083 0.000 0.686 289 G HA3 -0.200 3.810 3.960 0.083 0.000 0.686 289 G C -0.429 174.570 174.900 0.164 0.000 1.181 289 G CA -0.064 45.107 45.100 0.117 0.000 0.762 289 G HN 0.385 nan 8.290 nan 0.000 0.641 290 F N 0.907 120.885 119.950 0.047 0.000 2.216 290 F HA -0.018 4.558 4.527 0.082 0.000 0.300 290 F C 2.280 178.161 175.800 0.135 0.000 1.085 290 F CA 2.384 60.454 58.000 0.117 0.000 1.326 290 F CB 0.137 39.191 39.000 0.090 0.000 1.027 290 F HN 0.530 nan 8.300 nan 0.000 0.497 291 D N -0.698 119.759 120.400 0.094 0.000 2.104 291 D HA -0.216 4.473 4.640 0.083 0.000 0.194 291 D C 2.047 178.285 176.300 -0.102 0.000 0.994 291 D CA 1.932 55.906 54.000 -0.043 0.000 0.830 291 D CB -0.711 40.013 40.800 -0.127 0.000 0.959 291 D HN 0.480 nan 8.370 nan 0.000 0.452 292 H N -1.214 117.849 119.070 -0.011 0.000 2.423 292 H HA -0.058 4.548 4.556 0.082 0.000 0.297 292 H C 1.788 177.075 175.328 -0.069 0.000 1.075 292 H CA 0.618 56.624 56.048 -0.070 0.000 1.342 292 H CB -0.039 29.677 29.762 -0.077 0.000 1.395 292 H HN 0.055 nan 8.280 nan 0.000 0.530 293 F N 1.916 121.800 119.950 -0.109 0.000 2.134 293 F HA -0.161 4.414 4.527 0.081 0.000 0.299 293 F C 2.078 177.728 175.800 -0.249 0.000 1.097 293 F CA 1.440 59.315 58.000 -0.208 0.000 1.264 293 F CB -0.098 38.714 39.000 -0.313 0.000 1.001 293 F HN 0.096 nan 8.300 nan 0.000 0.479 294 E N -0.346 119.633 120.200 -0.370 0.000 2.110 294 E HA -0.277 4.123 4.350 0.083 0.000 0.193 294 E C 2.163 178.662 176.600 -0.167 0.000 0.988 294 E CA 1.491 57.699 56.400 -0.320 0.000 0.804 294 E CB -0.233 29.343 29.700 -0.206 0.000 0.745 294 E HN 0.595 nan 8.360 nan 0.000 0.458 295 Q N 0.351 120.098 119.800 -0.089 0.000 2.084 295 Q HA -0.183 4.207 4.340 0.083 0.000 0.202 295 Q C 2.316 178.299 176.000 -0.029 0.000 0.978 295 Q CA 1.023 56.830 55.803 0.007 0.000 0.844 295 Q CB -0.133 28.625 28.738 0.034 0.000 0.898 295 Q HN 0.201 nan 8.270 nan 0.000 0.426 296 L N 0.498 121.651 121.223 -0.117 0.000 2.012 296 L HA -0.197 4.193 4.340 0.083 0.000 0.210 296 L C 1.928 178.765 176.870 -0.056 0.000 1.073 296 L CA 1.609 56.382 54.840 -0.110 0.000 0.748 296 L CB -0.305 41.658 42.059 -0.160 0.000 0.891 296 L HN 0.206 nan 8.230 nan 0.000 0.431 297 L N -1.201 119.914 121.223 -0.181 0.000 2.046 297 L HA -0.210 4.180 4.340 0.083 0.000 0.208 297 L C 2.506 179.323 176.870 -0.088 0.000 1.077 297 L CA 1.412 56.184 54.840 -0.114 0.000 0.747 297 L CB -0.758 41.169 42.059 -0.220 0.000 0.896 297 L HN 0.245 nan 8.230 nan 0.000 0.432 298 S N 0.026 115.690 115.700 -0.060 0.000 2.382 298 S HA -0.110 4.410 4.470 0.083 0.000 0.228 298 S C 2.039 176.541 174.600 -0.164 0.000 1.027 298 S CA 1.159 59.393 58.200 0.058 0.000 0.991 298 S CB -0.516 62.810 63.200 0.211 0.000 0.823 298 S HN 0.614 nan 8.310 nan 0.000 0.469 299 G N 1.391 109.783 108.800 -0.681 0.000 2.418 299 G HA2 -0.068 3.941 3.960 0.083 0.000 0.217 299 G HA3 -0.068 3.941 3.960 0.083 0.000 0.217 299 G C 1.566 176.205 174.900 -0.435 0.000 1.158 299 G CA 0.879 45.199 45.100 -1.300 0.000 0.771 299 G HN 0.568 nan 8.290 nan 0.000 0.545 300 A N 0.370 123.040 122.820 -0.250 0.000 1.902 300 A HA -0.118 4.252 4.320 0.083 0.000 0.217 300 A C 2.123 179.654 177.584 -0.088 0.000 1.181 300 A CA 2.135 54.023 52.037 -0.249 0.000 0.623 300 A CB -0.778 17.788 19.000 -0.724 0.000 0.818 300 A HN 0.512 nan 8.150 nan 0.000 0.443 301 H N -2.230 116.765 119.070 -0.125 0.000 2.353 301 H HA -0.196 4.409 4.556 0.082 0.000 0.300 301 H C 1.739 177.117 175.328 0.082 0.000 1.090 301 H CA 2.029 58.068 56.048 -0.016 0.000 1.327 301 H CB -0.476 29.289 29.762 0.006 0.000 1.383 301 H HN 0.680 nan 8.280 nan 0.000 0.508 302 W N 0.205 121.449 121.300 -0.093 0.000 2.335 302 W HA -0.280 4.429 4.660 0.082 0.000 0.311 302 W C 2.367 178.874 176.519 -0.020 0.000 1.213 302 W CA 2.067 59.385 57.345 -0.045 0.000 1.274 302 W CB -0.344 29.178 29.460 0.102 0.000 1.148 302 W HN 0.295 nan 8.180 nan 0.000 0.498 303 M N 0.962 120.750 119.600 0.314 0.000 2.229 303 M HA -0.164 4.366 4.480 0.083 0.000 0.264 303 M C 1.379 177.798 176.300 0.198 0.000 1.063 303 M CA 2.007 57.471 55.300 0.274 0.000 1.114 303 M CB -0.847 31.922 32.600 0.282 0.000 1.387 303 M HN -0.118 nan 8.290 nan 0.000 0.420 304 D N -0.290 120.215 120.400 0.173 0.000 2.104 304 D HA -0.182 4.507 4.640 0.083 0.000 0.194 304 D C 1.994 178.314 176.300 0.034 0.000 0.994 304 D CA 1.199 55.376 54.000 0.296 0.000 0.830 304 D CB -0.305 40.664 40.800 0.282 0.000 0.959 304 D HN 0.420 nan 8.370 nan 0.000 0.452 305 Q N -0.233 119.427 119.800 -0.233 0.000 2.167 305 Q HA -0.133 4.257 4.340 0.083 0.000 0.202 305 Q C 2.111 177.866 176.000 -0.408 0.000 0.970 305 Q CA 0.763 56.335 55.803 -0.385 0.000 0.855 305 Q CB -0.539 27.896 28.738 -0.505 0.000 0.911 305 Q HN 0.615 nan 8.270 nan 0.000 0.438 306 H N -0.237 118.507 119.070 -0.544 0.000 2.321 306 H HA -0.153 4.452 4.556 0.082 0.000 0.300 306 H C 1.844 177.054 175.328 -0.195 0.000 1.087 306 H CA 1.436 57.206 56.048 -0.464 0.000 1.319 306 H CB -0.158 29.296 29.762 -0.514 0.000 1.379 306 H HN 0.173 nan 8.280 nan 0.000 0.501 307 F N 1.248 121.039 119.950 -0.264 0.000 2.134 307 F HA -0.163 4.413 4.527 0.082 0.000 0.299 307 F C 2.396 177.924 175.800 -0.453 0.000 1.097 307 F CA 1.088 58.903 58.000 -0.308 0.000 1.264 307 F CB -0.801 38.026 39.000 -0.290 0.000 1.001 307 F HN 0.210 nan 8.300 nan 0.000 0.479 308 L N 0.380 121.193 121.223 -0.682 0.000 2.109 308 L HA -0.086 4.304 4.340 0.083 0.000 0.207 308 L C 1.952 178.447 176.870 -0.626 0.000 1.086 308 L CA 1.885 56.176 54.840 -0.914 0.000 0.760 308 L CB -0.616 40.827 42.059 -1.027 0.000 0.910 308 L HN 0.048 nan 8.230 nan 0.000 0.437 309 K N -1.867 118.238 120.400 -0.491 0.000 2.367 309 K HA 0.194 4.563 4.320 0.083 0.000 0.195 309 K C 0.117 176.515 176.600 -0.336 0.000 1.060 309 K CA 0.067 56.127 56.287 -0.377 0.000 1.022 309 K CB 0.485 32.792 32.500 -0.321 0.000 0.894 309 K HN 0.183 nan 8.250 nan 0.000 0.540 310 T N 3.619 117.932 114.554 -0.401 0.000 2.817 310 T HA 0.223 4.622 4.350 0.083 0.000 0.293 310 T C -2.577 171.962 174.700 -0.269 0.000 0.964 310 T CA -1.548 60.339 62.100 -0.356 0.000 1.085 310 T CB 1.309 69.832 68.868 -0.575 0.000 0.921 310 T HN -0.120 nan 8.240 nan 0.000 0.502 311 P HA 0.098 nan 4.420 nan 0.000 0.265 311 P C 1.058 178.281 177.300 -0.129 0.000 1.187 311 P CA -0.085 62.926 63.100 -0.148 0.000 0.766 311 P CB 0.438 32.071 31.700 -0.112 0.000 0.820 312 L N 2.377 123.533 121.223 -0.113 0.000 2.081 312 L HA -0.230 4.160 4.340 0.083 0.000 0.212 312 L C 2.276 179.104 176.870 -0.070 0.000 1.080 312 L CA 1.704 56.494 54.840 -0.084 0.000 0.754 312 L CB -0.855 41.160 42.059 -0.074 0.000 0.893 312 L HN 0.550 nan 8.230 nan 0.000 0.433 313 E N 0.455 120.611 120.200 -0.073 0.000 2.333 313 E HA -0.203 4.197 4.350 0.083 0.000 0.198 313 E C 0.918 177.496 176.600 -0.037 0.000 1.007 313 E CA 1.050 57.412 56.400 -0.064 0.000 0.845 313 E CB -0.079 29.580 29.700 -0.068 0.000 0.766 313 E HN 0.450 nan 8.360 nan 0.000 0.507 314 K N 0.757 121.139 120.400 -0.031 0.000 2.506 314 K HA 0.167 4.536 4.320 0.083 0.000 0.204 314 K C -0.026 176.607 176.600 0.054 0.000 1.045 314 K CA -0.295 56.005 56.287 0.021 0.000 1.074 314 K CB 0.396 32.904 32.500 0.013 0.000 0.842 314 K HN -0.030 nan 8.250 nan 0.000 0.514 315 N N 1.394 120.099 118.700 0.009 0.000 2.457 315 N HA 0.187 4.977 4.740 0.083 0.000 0.250 315 N C 0.656 176.270 175.510 0.173 0.000 0.982 315 N CA 0.115 53.180 53.050 0.024 0.000 0.941 315 N CB 1.605 40.064 38.487 -0.046 0.000 1.120 315 N HN 0.062 nan 8.380 nan 0.000 0.505 316 A N 6.756 129.835 122.820 0.432 0.000 1.851 316 A HA -0.062 4.308 4.320 0.083 0.000 0.216 316 A C -0.589 177.038 177.584 0.072 0.000 1.195 316 A CA 1.337 53.495 52.037 0.201 0.000 0.622 316 A CB -1.274 17.812 19.000 0.144 0.000 0.831 316 A HN 0.615 nan 8.150 nan 0.000 0.444 317 P HA -0.084 nan 4.420 nan 0.000 0.218 317 P C 1.613 178.901 177.300 -0.021 0.000 1.149 317 P CA 1.386 64.462 63.100 -0.040 0.000 0.817 317 P CB -0.266 31.342 31.700 -0.154 0.000 0.785 318 V N 0.186 120.135 119.914 0.059 0.000 2.307 318 V HA -0.201 3.969 4.120 0.083 0.000 0.245 318 V C 2.748 178.818 176.094 -0.040 0.000 1.045 318 V CA 1.515 63.846 62.300 0.052 0.000 1.024 318 V CB -1.230 30.651 31.823 0.096 0.000 0.651 318 V HN 0.013 nan 8.190 nan 0.000 0.449 319 L N -0.736 120.436 121.223 -0.085 0.000 2.046 319 L HA -0.174 4.216 4.340 0.083 0.000 0.208 319 L C 2.435 179.204 176.870 -0.169 0.000 1.077 319 L CA 1.455 56.174 54.840 -0.202 0.000 0.747 319 L CB -0.570 41.258 42.059 -0.386 0.000 0.896 319 L HN 0.299 nan 8.230 nan 0.000 0.432 320 L N -0.314 120.845 121.223 -0.108 0.000 2.046 320 L HA -0.213 4.177 4.340 0.083 0.000 0.208 320 L C 2.912 179.771 176.870 -0.019 0.000 1.077 320 L CA 1.206 56.022 54.840 -0.040 0.000 0.747 320 L CB -0.748 41.274 42.059 -0.061 0.000 0.896 320 L HN 0.255 nan 8.230 nan 0.000 0.432 321 A N 0.160 122.949 122.820 -0.052 0.000 1.877 321 A HA -0.170 4.200 4.320 0.083 0.000 0.216 321 A C 2.246 179.786 177.584 -0.072 0.000 1.186 321 A CA 1.455 53.448 52.037 -0.074 0.000 0.620 321 A CB -0.692 18.252 19.000 -0.092 0.000 0.822 321 A HN 0.355 nan 8.150 nan 0.000 0.443 322 L N -0.750 120.432 121.223 -0.068 0.000 2.056 322 L HA -0.161 4.229 4.340 0.083 0.000 0.207 322 L C 2.552 179.424 176.870 0.003 0.000 1.078 322 L CA 0.935 55.743 54.840 -0.055 0.000 0.749 322 L CB -0.536 41.470 42.059 -0.088 0.000 0.901 322 L HN 0.368 nan 8.230 nan 0.000 0.433 323 L N -0.470 120.754 121.223 0.003 0.000 2.046 323 L HA -0.152 4.238 4.340 0.083 0.000 0.208 323 L C 2.688 179.653 176.870 0.158 0.000 1.077 323 L CA 1.421 56.296 54.840 0.058 0.000 0.747 323 L CB -1.163 40.980 42.059 0.140 0.000 0.896 323 L HN 0.311 nan 8.230 nan 0.000 0.432 324 G N 0.340 109.257 108.800 0.195 0.000 2.446 324 G HA2 -0.234 3.776 3.960 0.083 0.000 0.217 324 G HA3 -0.234 3.776 3.960 0.083 0.000 0.217 324 G C 1.516 176.579 174.900 0.271 0.000 1.168 324 G CA 0.583 45.837 45.100 0.256 0.000 0.771 324 G HN 0.160 nan 8.290 nan 0.000 0.551 325 I N -0.100 120.571 120.570 0.169 0.000 2.226 325 I HA -0.149 4.071 4.170 0.083 0.000 0.245 325 I C 2.416 178.726 176.117 0.322 0.000 1.100 325 I CA 0.772 62.203 61.300 0.218 0.000 1.374 325 I CB -1.197 36.840 38.000 0.062 0.000 1.057 325 I HN 0.481 nan 8.210 nan 0.000 0.413 326 W N 1.301 122.618 121.300 0.028 0.000 2.318 326 W HA -0.324 4.385 4.660 0.082 0.000 0.313 326 W C 2.517 179.100 176.519 0.108 0.000 1.221 326 W CA 1.558 58.892 57.345 -0.019 0.000 1.266 326 W CB -0.418 28.910 29.460 -0.220 0.000 1.150 326 W HN 0.103 nan 8.180 nan 0.000 0.496 327 Y N 0.194 120.674 120.300 0.299 0.000 2.286 327 Y HA -0.104 4.495 4.550 0.082 0.000 0.293 327 Y C 2.441 178.454 175.900 0.188 0.000 1.124 327 Y CA 1.310 59.522 58.100 0.187 0.000 1.178 327 Y CB -1.094 37.474 38.460 0.181 0.000 1.010 327 Y HN -0.094 nan 8.280 nan 0.000 0.536 328 I N -0.201 120.594 120.570 0.374 0.000 2.235 328 I HA -0.253 3.966 4.170 0.083 0.000 0.241 328 I C 1.297 177.559 176.117 0.242 0.000 1.085 328 I CA 1.601 63.089 61.300 0.313 0.000 1.378 328 I CB -0.263 37.980 38.000 0.405 0.000 1.076 328 I HN 0.153 nan 8.210 nan 0.000 0.415 329 N N -1.075 117.791 118.700 0.277 0.000 2.392 329 N HA 0.011 4.800 4.740 0.083 0.000 0.177 329 N C 1.416 177.013 175.510 0.145 0.000 1.066 329 N CA 0.409 53.626 53.050 0.278 0.000 0.895 329 N CB 0.286 39.023 38.487 0.417 0.000 0.988 329 N HN 0.300 nan 8.380 nan 0.000 0.457 330 C N -1.240 118.007 119.300 -0.087 0.000 2.406 330 C HA 0.209 4.719 4.460 0.083 0.000 0.343 330 C C 1.830 176.304 174.990 -0.860 0.000 1.397 330 C CA -0.185 58.461 59.018 -0.620 0.000 2.069 330 C CB -0.835 26.314 27.740 -0.985 0.000 2.374 330 C HN 0.413 nan 8.230 nan 0.000 0.545 331 Y N 1.286 121.313 120.300 -0.455 0.000 2.475 331 Y HA 0.241 4.840 4.550 0.082 0.000 0.289 331 Y C 2.124 178.010 175.900 -0.024 0.000 1.121 331 Y CA 1.241 59.250 58.100 -0.152 0.000 1.257 331 Y CB -0.279 38.196 38.460 0.025 0.000 1.026 331 Y HN 0.443 nan 8.280 nan 0.000 0.555 332 G N -0.175 108.702 108.800 0.129 0.000 2.160 332 G HA2 -0.297 3.713 3.960 0.083 0.000 0.244 332 G HA3 -0.297 3.713 3.960 0.083 0.000 0.244 332 G C -0.213 174.766 174.900 0.133 0.000 1.022 332 G CA -0.049 45.118 45.100 0.113 0.000 0.741 332 G HN 0.297 nan 8.290 nan 0.000 0.508 333 C N 0.531 119.938 119.300 0.179 0.000 2.627 333 C HA 0.329 4.838 4.460 0.083 0.000 0.404 333 C C 1.819 176.895 174.990 0.143 0.000 1.340 333 C CA -0.147 58.962 59.018 0.150 0.000 1.758 333 C CB 0.440 28.272 27.740 0.153 0.000 2.501 333 C HN 0.627 nan 8.230 nan 0.000 0.588 334 E N 0.613 120.876 120.200 0.105 0.000 2.285 334 E HA -0.066 4.333 4.350 0.083 0.000 0.194 334 E C 1.132 177.808 176.600 0.128 0.000 0.997 334 E CA 0.898 57.350 56.400 0.086 0.000 0.845 334 E CB 0.295 30.018 29.700 0.038 0.000 0.782 334 E HN 0.902 nan 8.360 nan 0.000 0.491 335 T N -2.276 112.386 114.554 0.179 0.000 2.916 335 T HA 0.431 4.831 4.350 0.083 0.000 0.292 335 T C -1.117 173.780 174.700 0.328 0.000 1.064 335 T CA -0.918 61.351 62.100 0.281 0.000 1.011 335 T CB 2.186 71.276 68.868 0.371 0.000 1.152 335 T HN 0.036 nan 8.240 nan 0.000 0.510 336 H N -0.034 119.164 119.070 0.214 0.000 2.840 336 H HA 0.669 5.275 4.556 0.083 0.000 0.340 336 H C -0.809 174.433 175.328 -0.142 0.000 1.004 336 H CA -0.171 55.922 56.048 0.075 0.000 1.288 336 H CB 1.302 31.126 29.762 0.104 0.000 1.607 336 H HN 1.066 nan 8.280 nan 0.000 0.522 337 A N 5.816 128.215 122.820 -0.701 0.000 2.290 337 A HA 0.532 4.902 4.320 0.083 0.000 0.310 337 A C -0.930 176.249 177.584 -0.675 0.000 1.202 337 A CA -0.708 50.734 52.037 -0.993 0.000 0.837 337 A CB 0.384 18.662 19.000 -1.203 0.000 1.139 337 A HN 0.705 nan 8.150 nan 0.000 0.509 338 L N 3.394 124.349 121.223 -0.446 0.000 2.280 338 L HA 0.421 4.811 4.340 0.083 0.000 0.287 338 L C -0.876 175.923 176.870 -0.118 0.000 1.023 338 L CA -0.137 54.608 54.840 -0.158 0.000 0.819 338 L CB 1.100 43.172 42.059 0.022 0.000 1.212 338 L HN 0.619 nan 8.230 nan 0.000 0.420 339 L N 6.010 127.168 121.223 -0.109 0.000 2.495 339 L HA 0.369 4.758 4.340 0.083 0.000 0.248 339 L C -2.350 174.609 176.870 0.148 0.000 1.229 339 L CA -1.566 53.222 54.840 -0.087 0.000 0.942 339 L CB 1.209 43.007 42.059 -0.435 0.000 1.242 339 L HN 0.336 nan 8.230 nan 0.000 0.484 340 P HA 0.062 nan 4.420 nan 0.000 0.282 340 P C -0.893 176.586 177.300 0.297 0.000 1.262 340 P CA -0.191 63.068 63.100 0.265 0.000 0.773 340 P CB 0.675 32.453 31.700 0.131 0.000 0.879 341 Y N 2.232 122.639 120.300 0.178 0.000 2.735 341 Y HA 0.308 4.908 4.550 0.082 0.000 0.354 341 Y C 0.288 176.252 175.900 0.106 0.000 1.288 341 Y CA 0.223 58.416 58.100 0.157 0.000 1.836 341 Y CB -0.360 38.238 38.460 0.230 0.000 1.920 341 Y HN 0.395 nan 8.280 nan 0.000 0.438 342 D N -0.405 120.087 120.400 0.153 0.000 2.484 342 D HA 0.074 4.763 4.640 0.083 0.000 0.206 342 D C 0.549 176.914 176.300 0.109 0.000 1.322 342 D CA -0.240 53.849 54.000 0.149 0.000 0.913 342 D CB 0.997 41.922 40.800 0.209 0.000 1.559 342 D HN 0.026 nan 8.370 nan 0.000 0.565 343 Q N 2.112 121.921 119.800 0.015 0.000 2.124 343 Q HA -0.114 4.275 4.340 0.083 0.000 0.202 343 Q C 0.890 176.932 176.000 0.070 0.000 0.977 343 Q CA 1.729 57.505 55.803 -0.044 0.000 0.850 343 Q CB -0.172 28.442 28.738 -0.207 0.000 0.901 343 Q HN 0.779 nan 8.270 nan 0.000 0.429 344 Y N -1.073 119.310 120.300 0.139 0.000 2.333 344 Y HA -0.118 4.481 4.550 0.082 0.000 0.290 344 Y C 1.486 177.517 175.900 0.218 0.000 1.144 344 Y CA 0.549 58.758 58.100 0.182 0.000 1.228 344 Y CB 0.068 38.612 38.460 0.141 0.000 0.985 344 Y HN 0.116 nan 8.280 nan 0.000 0.542 345 M N 0.237 120.032 119.600 0.324 0.000 2.608 345 M HA -0.005 4.525 4.480 0.083 0.000 0.224 345 M C 1.166 177.607 176.300 0.234 0.000 1.204 345 M CA 0.282 55.719 55.300 0.229 0.000 0.984 345 M CB -0.423 32.251 32.600 0.124 0.000 1.691 345 M HN 0.454 nan 8.290 nan 0.000 0.469 346 H N -1.472 117.678 119.070 0.133 0.000 2.545 346 H HA 0.047 4.654 4.556 0.084 0.000 0.282 346 H C 1.476 176.871 175.328 0.110 0.000 1.020 346 H CA 0.730 56.840 56.048 0.105 0.000 1.243 346 H CB 0.106 29.905 29.762 0.061 0.000 1.377 346 H HN 0.103 nan 8.280 nan 0.000 0.581 347 R N -0.473 119.846 120.500 -0.303 0.000 2.432 347 R HA 0.099 4.488 4.340 0.083 0.000 0.260 347 R C 0.815 177.107 176.300 -0.013 0.000 0.935 347 R CA -0.251 55.710 56.100 -0.231 0.000 1.080 347 R CB -0.806 29.256 30.300 -0.396 0.000 1.155 347 R HN 0.349 nan 8.270 nan 0.000 0.531 348 F N 1.821 121.744 119.950 -0.044 0.000 2.102 348 F HA -0.174 4.405 4.527 0.087 0.000 0.298 348 F C 2.114 177.994 175.800 0.133 0.000 1.105 348 F CA 1.730 59.761 58.000 0.052 0.000 1.239 348 F CB -0.054 39.010 39.000 0.107 0.000 0.991 348 F HN 0.098 nan 8.300 nan 0.000 0.474 349 A N 0.132 123.073 122.820 0.202 0.000 1.902 349 A HA -0.064 4.306 4.320 0.083 0.000 0.217 349 A C 2.389 179.987 177.584 0.023 0.000 1.181 349 A CA 1.734 53.831 52.037 0.100 0.000 0.623 349 A CB -1.555 17.507 19.000 0.103 0.000 0.818 349 A HN 0.464 nan 8.150 nan 0.000 0.443 350 A N -1.523 121.301 122.820 0.006 0.000 1.933 350 A HA -0.134 4.236 4.320 0.083 0.000 0.218 350 A C 2.122 179.637 177.584 -0.115 0.000 1.175 350 A CA 1.721 53.733 52.037 -0.041 0.000 0.628 350 A CB -0.797 18.175 19.000 -0.046 0.000 0.814 350 A HN 0.752 nan 8.150 nan 0.000 0.444 351 Y N -0.755 119.364 120.300 -0.303 0.000 2.145 351 Y HA -0.181 4.421 4.550 0.088 0.000 0.286 351 Y C 1.768 177.318 175.900 -0.583 0.000 1.145 351 Y CA 1.912 59.713 58.100 -0.498 0.000 1.148 351 Y CB -0.427 37.620 38.460 -0.689 0.000 0.981 351 Y HN 0.277 nan 8.280 nan 0.000 0.507 352 F N 0.340 120.086 119.950 -0.341 0.000 2.748 352 F HA -0.086 4.491 4.527 0.083 0.000 0.299 352 F C 2.259 177.899 175.800 -0.267 0.000 1.154 352 F CA 0.626 58.396 58.000 -0.384 0.000 1.446 352 F CB -0.190 38.566 39.000 -0.407 0.000 1.112 352 F HN 0.141 nan 8.300 nan 0.000 0.584 353 Q N 0.032 119.778 119.800 -0.090 0.000 2.050 353 Q HA -0.283 4.107 4.340 0.083 0.000 0.202 353 Q C 2.226 178.146 176.000 -0.134 0.000 0.980 353 Q CA 1.758 57.522 55.803 -0.066 0.000 0.840 353 Q CB -0.251 28.459 28.738 -0.047 0.000 0.898 353 Q HN 0.520 nan 8.270 nan 0.000 0.424 354 Q N -0.306 119.338 119.800 -0.261 0.000 2.020 354 Q HA -0.127 4.262 4.340 0.083 0.000 0.198 354 Q C 2.109 177.909 176.000 -0.335 0.000 0.974 354 Q CA 1.383 57.008 55.803 -0.298 0.000 0.829 354 Q CB -0.282 28.231 28.738 -0.374 0.000 0.894 354 Q HN 0.433 nan 8.270 nan 0.000 0.433 355 G N 0.882 109.372 108.800 -0.516 0.000 2.476 355 G HA2 -0.324 3.686 3.960 0.083 0.000 0.218 355 G HA3 -0.324 3.686 3.960 0.083 0.000 0.218 355 G C 1.216 176.043 174.900 -0.122 0.000 1.164 355 G CA 1.268 46.097 45.100 -0.451 0.000 0.768 355 G HN 0.411 nan 8.290 nan 0.000 0.560 356 D N -0.065 120.335 120.400 -0.000 0.000 2.214 356 D HA 0.051 4.741 4.640 0.083 0.000 0.217 356 D C 2.778 179.100 176.300 0.035 0.000 0.973 356 D CA 0.578 54.617 54.000 0.065 0.000 0.880 356 D CB -0.116 40.737 40.800 0.089 0.000 1.031 356 D HN 0.297 nan 8.370 nan 0.000 0.468 357 M N 0.261 119.862 119.600 0.002 0.000 2.200 357 M HA -0.035 4.495 4.480 0.083 0.000 0.265 357 M C 2.152 178.441 176.300 -0.018 0.000 1.066 357 M CA 0.958 56.260 55.300 0.002 0.000 1.127 357 M CB -0.087 32.511 32.600 -0.003 0.000 1.379 357 M HN -0.023 nan 8.290 nan 0.000 0.420 358 E N -0.062 120.106 120.200 -0.054 0.000 2.208 358 E HA -0.105 4.294 4.350 0.083 0.000 0.193 358 E C 1.828 178.409 176.600 -0.033 0.000 0.988 358 E CA 0.971 57.338 56.400 -0.054 0.000 0.828 358 E CB 0.279 29.924 29.700 -0.091 0.000 0.763 358 E HN 0.364 nan 8.360 nan 0.000 0.478 359 S N 0.748 116.432 115.700 -0.027 0.000 2.345 359 S HA -0.028 4.492 4.470 0.083 0.000 0.219 359 S C 1.305 175.910 174.600 0.008 0.000 1.031 359 S CA 0.933 59.124 58.200 -0.015 0.000 0.984 359 S CB 0.003 63.215 63.200 0.019 0.000 0.874 359 S HN 0.266 nan 8.310 nan 0.000 0.451 360 N N 0.587 119.324 118.700 0.063 0.000 2.187 360 N HA 0.182 4.971 4.740 0.083 0.000 0.212 360 N C 0.394 175.935 175.510 0.051 0.000 1.152 360 N CA 0.028 53.155 53.050 0.128 0.000 0.872 360 N CB 0.520 39.197 38.487 0.317 0.000 1.025 360 N HN 0.296 nan 8.380 nan 0.000 0.514 361 G N 1.113 109.928 108.800 0.024 0.000 3.101 361 G HA2 0.137 4.147 3.960 0.083 0.000 0.272 361 G HA3 0.137 4.147 3.960 0.083 0.000 0.272 361 G C 0.214 175.133 174.900 0.031 0.000 0.801 361 G CA -0.012 45.087 45.100 -0.002 0.000 1.978 361 G HN -0.121 nan 8.290 nan 0.000 0.591 362 K N 0.368 120.791 120.400 0.038 0.000 2.444 362 K HA 0.343 4.712 4.320 0.083 0.000 0.252 362 K C -0.435 176.254 176.600 0.147 0.000 0.993 362 K CA -0.982 55.378 56.287 0.121 0.000 0.847 362 K CB 1.960 34.520 32.500 0.100 0.000 1.340 362 K HN 0.429 nan 8.250 nan 0.000 0.446 363 Y N -1.491 118.789 120.300 -0.034 0.000 2.666 363 Y HA 0.414 5.008 4.550 0.073 0.000 0.260 363 Y C -0.170 175.706 175.900 -0.040 0.000 1.089 363 Y CA -0.567 57.489 58.100 -0.074 0.000 1.246 363 Y CB 0.854 39.268 38.460 -0.077 0.000 1.353 363 Y HN 0.143 nan 8.280 nan 0.000 0.558 364 I N 3.259 123.647 120.570 -0.303 0.000 2.404 364 I HA 0.300 4.520 4.170 0.083 0.000 0.293 364 I C 0.470 176.572 176.117 -0.025 0.000 0.992 364 I CA -0.677 60.465 61.300 -0.263 0.000 1.149 364 I CB 1.577 39.381 38.000 -0.326 0.000 1.315 364 I HN 0.305 nan 8.210 nan 0.000 0.446 365 T N 1.762 116.319 114.554 0.005 0.000 2.862 365 T HA 0.288 4.688 4.350 0.083 0.000 0.276 365 T C 1.104 175.864 174.700 0.101 0.000 0.974 365 T CA -0.603 61.550 62.100 0.089 0.000 0.966 365 T CB 1.660 70.570 68.868 0.071 0.000 1.072 365 T HN 0.646 nan 8.240 nan 0.000 0.538 366 K N 0.149 120.586 120.400 0.062 0.000 2.152 366 K HA -0.141 4.229 4.320 0.083 0.000 0.206 366 K C 2.315 178.825 176.600 -0.151 0.000 1.048 366 K CA 1.656 57.819 56.287 -0.207 0.000 0.933 366 K CB -0.478 31.803 32.500 -0.366 0.000 0.721 366 K HN 0.725 nan 8.250 nan 0.000 0.447 367 S N -1.368 114.293 115.700 -0.065 0.000 2.522 367 S HA 0.054 4.574 4.470 0.083 0.000 0.227 367 S C 1.381 175.964 174.600 -0.030 0.000 0.986 367 S CA 0.782 58.954 58.200 -0.047 0.000 0.929 367 S CB 0.156 63.342 63.200 -0.023 0.000 0.769 367 S HN 0.546 nan 8.310 nan 0.000 0.529 368 G N 0.532 109.321 108.800 -0.019 0.000 2.194 368 G HA2 -0.090 3.920 3.960 0.083 0.000 0.236 368 G HA3 -0.090 3.920 3.960 0.083 0.000 0.236 368 G C 0.239 175.115 174.900 -0.040 0.000 0.987 368 G CA -0.076 45.010 45.100 -0.024 0.000 0.635 368 G HN 1.319 nan 8.290 nan 0.000 0.520 369 A N 0.551 123.354 122.820 -0.028 0.000 2.440 369 A HA 0.659 5.029 4.320 0.083 0.000 0.251 369 A C 0.847 178.396 177.584 -0.060 0.000 1.089 369 A CA 0.224 52.244 52.037 -0.029 0.000 0.779 369 A CB 0.300 19.297 19.000 -0.004 0.000 1.022 369 A HN 0.603 nan 8.150 nan 0.000 0.492 370 R N 1.708 122.169 120.500 -0.066 0.000 2.537 370 R HA 0.268 4.657 4.340 0.083 0.000 0.280 370 R C 0.210 176.467 176.300 -0.072 0.000 1.058 370 R CA -0.021 56.031 56.100 -0.079 0.000 1.057 370 R CB 0.244 30.539 30.300 -0.009 0.000 0.973 370 R HN 0.751 nan 8.270 nan 0.000 0.438 371 V N 1.669 121.505 119.914 -0.130 0.000 2.763 371 V HA 0.031 4.200 4.120 0.083 0.000 0.306 371 V C 0.337 176.288 176.094 -0.238 0.000 1.059 371 V CA -0.128 61.985 62.300 -0.311 0.000 1.138 371 V CB 1.082 32.526 31.823 -0.633 0.000 0.940 371 V HN 0.921 nan 8.190 nan 0.000 0.489 372 D N 1.639 121.918 120.400 -0.201 0.000 2.670 372 D HA 0.237 4.927 4.640 0.083 0.000 0.255 372 D C 0.002 176.311 176.300 0.014 0.000 1.286 372 D CA 0.015 53.985 54.000 -0.050 0.000 0.830 372 D CB -0.516 40.308 40.800 0.040 0.000 1.065 372 D HN 1.035 nan 8.370 nan 0.000 0.486 373 H N -3.610 115.439 119.070 -0.035 0.000 2.990 373 H HA 0.526 5.132 4.556 0.083 0.000 0.336 373 H C -0.630 174.613 175.328 -0.140 0.000 1.306 373 H CA -1.058 54.956 56.048 -0.055 0.000 1.118 373 H CB 0.449 30.169 29.762 -0.070 0.000 1.856 373 H HN -0.303 nan 8.280 nan 0.000 0.538 374 Q N 0.799 120.600 119.800 0.002 0.000 2.373 374 Q HA 0.272 4.661 4.340 0.083 0.000 0.255 374 Q C 0.290 175.996 176.000 -0.490 0.000 0.980 374 Q CA 0.603 56.306 55.803 -0.166 0.000 0.882 374 Q CB 1.619 30.321 28.738 -0.060 0.000 1.249 374 Q HN 0.983 nan 8.270 nan 0.000 0.438 375 T N -2.150 111.983 114.554 -0.701 0.000 2.624 375 T HA 0.521 4.920 4.350 0.083 0.000 0.223 375 T C 0.619 174.692 174.700 -1.045 0.000 0.992 375 T CA -0.208 61.040 62.100 -1.420 0.000 1.111 375 T CB -0.460 67.920 68.868 -0.814 0.000 2.611 375 T HN 0.572 nan 8.240 nan 0.000 0.489 376 G N 3.157 111.618 108.800 -0.564 0.000 2.414 376 G HA2 0.474 4.483 3.960 0.083 0.000 0.236 376 G HA3 0.474 4.483 3.960 0.083 0.000 0.236 376 G C -2.254 172.642 174.900 -0.005 0.000 1.293 376 G CA -0.724 44.334 45.100 -0.069 0.000 0.869 376 G HN 0.670 nan 8.290 nan 0.000 0.556 377 P HA 0.353 nan 4.420 nan 0.000 0.278 377 P C -0.192 177.181 177.300 0.123 0.000 1.266 377 P CA -0.720 62.458 63.100 0.130 0.000 0.807 377 P CB 1.415 33.243 31.700 0.214 0.000 1.094 378 I N 0.583 121.231 120.570 0.130 0.000 2.396 378 I HA 0.102 4.321 4.170 0.083 0.000 0.289 378 I C 0.322 176.595 176.117 0.260 0.000 1.056 378 I CA -0.406 60.977 61.300 0.137 0.000 1.365 378 I CB 0.731 38.776 38.000 0.076 0.000 1.407 378 I HN -0.022 nan 8.210 nan 0.000 0.509 379 V N 7.476 127.524 119.914 0.222 0.000 2.481 379 V HA 0.478 4.647 4.120 0.083 0.000 0.286 379 V C -0.318 175.950 176.094 0.290 0.000 1.042 379 V CA -0.270 62.171 62.300 0.235 0.000 0.928 379 V CB 1.185 33.095 31.823 0.145 0.000 0.986 379 V HN 0.825 nan 8.190 nan 0.000 0.462 380 W N 2.727 124.017 121.300 -0.017 0.000 2.959 380 W HA 0.835 5.543 4.660 0.080 0.000 0.358 380 W C -0.282 176.195 176.519 -0.071 0.000 1.228 380 W CA -0.607 56.698 57.345 -0.067 0.000 1.183 380 W CB 1.226 30.608 29.460 -0.130 0.000 1.467 380 W HN 1.066 nan 8.180 nan 0.000 0.578 381 G N 0.714 109.491 108.800 -0.037 0.000 2.353 381 G HA2 0.342 4.351 3.960 0.083 0.000 0.308 381 G HA3 0.342 4.351 3.960 0.083 0.000 0.308 381 G C -2.019 172.957 174.900 0.125 0.000 1.418 381 G CA -0.903 44.077 45.100 -0.201 0.000 0.966 381 G HN 0.548 nan 8.290 nan 0.000 0.638 382 E N -0.050 120.319 120.200 0.282 0.000 2.367 382 E HA 0.554 4.953 4.350 0.083 0.000 0.273 382 E C -2.603 174.097 176.600 0.166 0.000 0.903 382 E CA -1.478 55.091 56.400 0.281 0.000 0.764 382 E CB 2.835 32.784 29.700 0.416 0.000 1.252 382 E HN 0.344 nan 8.360 nan 0.000 0.446 383 P HA 0.080 nan 4.420 nan 0.000 0.268 383 P C 0.055 177.219 177.300 -0.228 0.000 1.205 383 P CA -0.077 63.011 63.100 -0.021 0.000 0.771 383 P CB 0.387 32.098 31.700 0.019 0.000 0.858 384 G N 0.798 109.243 108.800 -0.591 0.000 2.467 384 G HA2 0.330 4.340 3.960 0.083 0.000 0.257 384 G HA3 0.330 4.340 3.960 0.083 0.000 0.257 384 G C 0.965 175.444 174.900 -0.702 0.000 1.227 384 G CA -0.298 44.074 45.100 -1.213 0.000 0.835 384 G HN 0.536 nan 8.290 nan 0.000 0.556 385 T N -0.981 113.331 114.554 -0.404 0.000 3.107 385 T HA 0.007 4.407 4.350 0.083 0.000 0.249 385 T C 1.620 176.170 174.700 -0.251 0.000 1.096 385 T CA 0.156 62.055 62.100 -0.336 0.000 1.012 385 T CB -0.103 68.736 68.868 -0.047 0.000 0.977 385 T HN 0.479 nan 8.240 nan 0.000 0.527 386 N N 2.179 120.746 118.700 -0.222 0.000 2.061 386 N HA -0.120 4.669 4.740 0.083 0.000 0.193 386 N C 2.211 177.571 175.510 -0.251 0.000 1.030 386 N CA 1.689 54.649 53.050 -0.149 0.000 0.856 386 N CB -0.685 37.741 38.487 -0.102 0.000 1.023 386 N HN 0.620 nan 8.380 nan 0.000 0.424 387 G N 1.401 109.950 108.800 -0.418 0.000 2.475 387 G HA2 -0.281 3.729 3.960 0.083 0.000 0.220 387 G HA3 -0.281 3.729 3.960 0.083 0.000 0.220 387 G C 1.445 175.621 174.900 -1.207 0.000 1.125 387 G CA 0.611 45.198 45.100 -0.854 0.000 0.755 387 G HN 0.434 nan 8.290 nan 0.000 0.565 388 Q N -0.551 118.459 119.800 -1.316 0.000 2.181 388 Q HA -0.106 4.284 4.340 0.083 0.000 0.205 388 Q C 1.690 177.267 176.000 -0.705 0.000 0.980 388 Q CA 1.134 56.185 55.803 -1.253 0.000 0.862 388 Q CB -0.116 28.107 28.738 -0.859 0.000 0.905 388 Q HN 0.639 nan 8.270 nan 0.000 0.429 389 H N -2.009 116.839 119.070 -0.369 0.000 2.549 389 H HA 0.353 4.959 4.556 0.082 0.000 0.279 389 H C 0.856 176.104 175.328 -0.134 0.000 1.018 389 H CA 0.527 56.463 56.048 -0.187 0.000 1.175 389 H CB 0.781 30.455 29.762 -0.147 0.000 1.485 389 H HN 0.257 nan 8.280 nan 0.000 0.543 390 A N 0.607 123.349 122.820 -0.130 0.000 2.042 390 A HA 0.126 4.496 4.320 0.083 0.000 0.204 390 A C 1.115 178.770 177.584 0.118 0.000 1.712 390 A CA 0.127 52.164 52.037 -0.001 0.000 0.890 390 A CB -0.172 18.858 19.000 0.050 0.000 1.176 390 A HN 0.226 nan 8.150 nan 0.000 0.573 391 F N -3.776 116.323 119.950 0.248 0.000 2.798 391 F HA 0.470 5.048 4.527 0.084 0.000 0.328 391 F C 1.100 177.147 175.800 0.411 0.000 1.098 391 F CA -0.792 57.390 58.000 0.304 0.000 1.172 391 F CB -0.117 39.088 39.000 0.342 0.000 1.072 391 F HN 0.071 nan 8.300 nan 0.000 0.555 392 Y N 1.766 122.106 120.300 0.066 0.000 2.403 392 Y HA -0.135 4.464 4.550 0.082 0.000 0.291 392 Y C 2.680 178.778 175.900 0.330 0.000 1.143 392 Y CA 1.269 59.508 58.100 0.233 0.000 1.257 392 Y CB -0.949 37.621 38.460 0.185 0.000 0.984 392 Y HN 0.320 nan 8.280 nan 0.000 0.550 393 Q N 0.760 120.787 119.800 0.379 0.000 2.096 393 Q HA -0.237 4.153 4.340 0.083 0.000 0.208 393 Q C 2.193 178.347 176.000 0.257 0.000 0.993 393 Q CA 2.105 58.075 55.803 0.278 0.000 0.862 393 Q CB -0.833 28.010 28.738 0.174 0.000 0.915 393 Q HN 0.614 nan 8.270 nan 0.000 0.416 394 L N -0.729 120.650 121.223 0.259 0.000 2.109 394 L HA -0.028 4.361 4.340 0.083 0.000 0.207 394 L C 2.144 179.121 176.870 0.178 0.000 1.086 394 L CA 1.002 55.957 54.840 0.192 0.000 0.760 394 L CB -0.144 42.022 42.059 0.178 0.000 0.910 394 L HN 0.356 nan 8.230 nan 0.000 0.437 395 I N -1.067 119.630 120.570 0.212 0.000 2.226 395 I HA -0.291 3.929 4.170 0.083 0.000 0.245 395 I C 2.351 178.469 176.117 0.001 0.000 1.100 395 I CA 1.019 62.361 61.300 0.070 0.000 1.374 395 I CB -0.706 37.262 38.000 -0.054 0.000 1.057 395 I HN 0.362 nan 8.210 nan 0.000 0.413 396 H N 0.488 119.657 119.070 0.164 0.000 2.403 396 H HA 0.036 4.642 4.556 0.083 0.000 0.298 396 H C 1.242 176.638 175.328 0.113 0.000 1.059 396 H CA 1.124 57.297 56.048 0.208 0.000 1.363 396 H CB 0.331 30.322 29.762 0.382 0.000 1.410 396 H HN 0.469 nan 8.280 nan 0.000 0.528 397 Q N -0.110 119.788 119.800 0.162 0.000 2.093 397 Q HA 0.208 4.598 4.340 0.083 0.000 0.217 397 Q C 0.707 176.720 176.000 0.023 0.000 0.785 397 Q CA -0.295 55.517 55.803 0.016 0.000 1.038 397 Q CB 1.943 30.619 28.738 -0.104 0.000 1.190 397 Q HN 0.212 nan 8.270 nan 0.000 0.468 398 G N 0.368 109.202 108.800 0.055 0.000 2.510 398 G HA2 0.179 4.188 3.960 0.083 0.000 0.280 398 G HA3 0.179 4.188 3.960 0.083 0.000 0.280 398 G C 0.683 175.598 174.900 0.026 0.000 1.386 398 G CA 0.151 45.275 45.100 0.040 0.000 1.047 398 G HN 0.168 nan 8.290 nan 0.000 0.527 399 T N -2.690 111.876 114.554 0.020 0.000 3.129 399 T HA 0.389 4.789 4.350 0.083 0.000 0.267 399 T C 0.337 175.050 174.700 0.021 0.000 1.018 399 T CA -0.202 61.909 62.100 0.017 0.000 0.903 399 T CB 0.138 69.012 68.868 0.010 0.000 1.067 399 T HN 0.192 nan 8.240 nan 0.000 0.549 400 K N 1.505 121.920 120.400 0.024 0.000 2.221 400 K HA 0.577 4.946 4.320 0.083 0.000 0.258 400 K C -0.735 175.880 176.600 0.024 0.000 0.944 400 K CA -0.627 55.675 56.287 0.026 0.000 0.823 400 K CB 1.991 34.504 32.500 0.022 0.000 1.113 400 K HN 0.215 nan 8.250 nan 0.000 0.431 401 M N 4.891 124.502 119.600 0.019 0.000 2.108 401 M HA 0.388 4.917 4.480 0.083 0.000 0.354 401 M C -1.299 174.986 176.300 -0.025 0.000 1.229 401 M CA -0.226 55.061 55.300 -0.023 0.000 1.081 401 M CB 0.265 32.844 32.600 -0.035 0.000 1.606 401 M HN 0.560 nan 8.290 nan 0.000 0.467 402 I N 7.955 128.493 120.570 -0.053 0.000 2.521 402 I HA 0.360 4.580 4.170 0.083 0.000 0.277 402 I C -2.269 173.771 176.117 -0.128 0.000 1.054 402 I CA -1.914 59.378 61.300 -0.013 0.000 1.117 402 I CB 1.460 39.522 38.000 0.104 0.000 1.217 402 I HN 0.485 nan 8.210 nan 0.000 0.469 403 P HA 0.076 nan 4.420 nan 0.000 0.264 403 P C -0.878 176.285 177.300 -0.229 0.000 1.193 403 P CA -0.068 62.885 63.100 -0.245 0.000 0.763 403 P CB 0.399 32.013 31.700 -0.143 0.000 0.810 404 C N 3.076 122.283 119.300 -0.156 0.000 2.455 404 C HA 0.387 4.897 4.460 0.083 0.000 0.320 404 C C -0.301 174.701 174.990 0.020 0.000 1.226 404 C CA -0.392 58.520 59.018 -0.176 0.000 1.569 404 C CB 1.328 29.063 27.740 -0.008 0.000 2.200 404 C HN 0.496 nan 8.230 nan 0.000 0.491 405 D N 1.861 122.229 120.400 -0.053 0.000 2.329 405 D HA 0.454 5.143 4.640 0.083 0.000 0.232 405 D C -0.712 175.712 176.300 0.207 0.000 1.088 405 D CA 0.023 54.153 54.000 0.216 0.000 0.835 405 D CB 0.614 41.619 40.800 0.342 0.000 1.078 405 D HN 0.256 nan 8.370 nan 0.000 0.495 406 F N 2.163 122.197 119.950 0.139 0.000 2.410 406 F HA 0.412 4.990 4.527 0.084 0.000 0.349 406 F C 0.014 176.114 175.800 0.501 0.000 1.117 406 F CA -0.649 57.476 58.000 0.209 0.000 1.104 406 F CB 0.762 39.614 39.000 -0.247 0.000 1.122 406 F HN 0.056 nan 8.300 nan 0.000 0.483 407 L N 5.237 126.865 121.223 0.674 0.000 2.381 407 L HA 0.701 5.091 4.340 0.083 0.000 0.268 407 L C -0.805 176.227 176.870 0.271 0.000 0.997 407 L CA -0.436 54.723 54.840 0.532 0.000 0.818 407 L CB 2.331 44.658 42.059 0.448 0.000 1.310 407 L HN 0.556 nan 8.230 nan 0.000 0.416 408 I N 2.946 123.354 120.570 -0.271 0.000 2.787 408 I HA 0.444 4.664 4.170 0.083 0.000 0.294 408 I C -2.740 172.654 176.117 -1.204 0.000 1.365 408 I CA -1.652 59.281 61.300 -0.611 0.000 1.029 408 I CB 3.452 40.877 38.000 -0.959 0.000 1.313 408 I HN 0.398 nan 8.210 nan 0.000 0.431 409 P HA 0.144 nan 4.420 nan 0.000 0.284 409 P C 0.507 177.669 177.300 -0.230 0.000 1.253 409 P CA -0.170 62.539 63.100 -0.651 0.000 0.800 409 P CB 1.927 33.565 31.700 -0.105 0.000 0.961 410 V N 2.551 122.355 119.914 -0.184 0.000 2.358 410 V HA -0.175 3.995 4.120 0.083 0.000 0.246 410 V C 1.311 177.465 176.094 0.100 0.000 1.047 410 V CA 1.787 64.066 62.300 -0.034 0.000 1.035 410 V CB -0.923 30.869 31.823 -0.052 0.000 0.658 410 V HN 0.589 nan 8.190 nan 0.000 0.452 411 Q N -0.000 119.800 119.800 -0.000 0.000 2.290 411 Q HA 0.378 4.768 4.340 0.083 0.000 0.259 411 Q C -0.094 175.769 176.000 -0.228 0.000 0.941 411 Q CA -0.112 55.641 55.803 -0.083 0.000 0.912 411 Q CB 1.834 30.552 28.738 -0.035 0.000 1.244 411 Q HN 0.345 nan 8.270 nan 0.000 0.441 412 T N 1.063 115.316 114.554 -0.502 0.000 2.913 412 T HA 0.051 4.451 4.350 0.083 0.000 0.287 412 T C 1.046 175.608 174.700 -0.230 0.000 1.008 412 T CA -0.391 61.416 62.100 -0.488 0.000 1.067 412 T CB 0.865 69.275 68.868 -0.763 0.000 0.996 412 T HN 0.507 nan 8.240 nan 0.000 0.513 413 Q N 1.568 121.277 119.800 -0.152 0.000 2.369 413 Q HA -0.005 4.385 4.340 0.083 0.000 0.206 413 Q C 0.014 175.678 176.000 -0.559 0.000 0.963 413 Q CA 1.123 56.751 55.803 -0.292 0.000 0.894 413 Q CB 0.090 28.706 28.738 -0.203 0.000 0.965 413 Q HN 0.653 nan 8.270 nan 0.000 0.475 414 H N 0.310 119.339 119.070 -0.069 0.000 2.488 414 H HA 0.200 4.805 4.556 0.082 0.000 0.237 414 H C -2.114 173.155 175.328 -0.098 0.000 1.395 414 H CA -1.685 54.315 56.048 -0.080 0.000 1.491 414 H CB 1.078 30.790 29.762 -0.084 0.000 1.567 414 H HN 0.028 nan 8.280 nan 0.000 0.508 415 P HA 0.068 nan 4.420 nan 0.000 0.225 415 P C 0.767 178.070 177.300 0.005 0.000 1.768 415 P CA -0.212 62.878 63.100 -0.017 0.000 0.943 415 P CB -0.867 30.810 31.700 -0.037 0.000 1.936 416 I N -3.072 117.493 120.570 -0.009 0.000 2.938 416 I HA 0.194 4.414 4.170 0.083 0.000 0.285 416 I C 0.760 176.890 176.117 0.023 0.000 1.182 416 I CA -0.613 60.667 61.300 -0.033 0.000 1.388 416 I CB -0.007 37.908 38.000 -0.143 0.000 1.390 416 I HN -0.022 nan 8.210 nan 0.000 0.600 417 R N 2.383 122.901 120.500 0.031 0.000 3.416 417 R HA -0.211 4.179 4.340 0.083 0.000 0.263 417 R C 0.021 176.359 176.300 0.064 0.000 1.053 417 R CA 0.976 57.117 56.100 0.068 0.000 0.705 417 R CB -1.977 28.409 30.300 0.143 0.000 1.124 417 R HN 0.919 nan 8.270 nan 0.000 0.444 418 K N -1.645 118.779 120.400 0.040 0.000 3.016 418 K HA -0.287 4.082 4.320 0.083 0.000 0.262 418 K C 0.843 177.470 176.600 0.046 0.000 1.043 418 K CA 1.105 57.412 56.287 0.033 0.000 0.761 418 K CB -1.561 30.954 32.500 0.025 0.000 1.230 418 K HN 0.932 nan 8.250 nan 0.000 0.485 419 G N -0.218 108.622 108.800 0.066 0.000 2.157 419 G HA2 -0.325 3.685 3.960 0.083 0.000 0.239 419 G HA3 -0.325 3.685 3.960 0.083 0.000 0.239 419 G C 0.559 175.532 174.900 0.123 0.000 0.982 419 G CA 0.301 45.456 45.100 0.092 0.000 0.650 419 G HN 0.243 nan 8.290 nan 0.000 0.527 420 L N 0.478 121.776 121.223 0.126 0.000 2.017 420 L HA 0.061 4.450 4.340 0.083 0.000 0.208 420 L C 2.478 179.410 176.870 0.103 0.000 1.073 420 L CA 2.948 57.845 54.840 0.096 0.000 0.745 420 L CB -0.613 41.492 42.059 0.077 0.000 0.894 420 L HN 0.484 nan 8.230 nan 0.000 0.432 421 H N -2.057 117.041 119.070 0.047 0.000 2.353 421 H HA -0.193 4.413 4.556 0.082 0.000 0.300 421 H C 2.101 177.485 175.328 0.093 0.000 1.090 421 H CA 1.827 57.907 56.048 0.054 0.000 1.327 421 H CB -0.022 29.767 29.762 0.046 0.000 1.383 421 H HN 0.501 nan 8.280 nan 0.000 0.508 422 H N 1.118 120.268 119.070 0.134 0.000 2.423 422 H HA -0.053 4.553 4.556 0.082 0.000 0.297 422 H C 2.398 177.749 175.328 0.039 0.000 1.075 422 H CA 1.440 57.530 56.048 0.069 0.000 1.342 422 H CB 0.151 29.937 29.762 0.041 0.000 1.395 422 H HN 0.175 nan 8.280 nan 0.000 0.530 423 K N 0.188 120.618 120.400 0.050 0.000 2.032 423 K HA -0.139 4.230 4.320 0.083 0.000 0.209 423 K C 2.020 178.594 176.600 -0.043 0.000 1.048 423 K CA 1.985 58.261 56.287 -0.019 0.000 0.927 423 K CB -0.205 32.299 32.500 0.007 0.000 0.712 423 K HN 0.301 nan 8.250 nan 0.000 0.441 424 I N 0.947 121.504 120.570 -0.022 0.000 2.226 424 I HA -0.273 3.947 4.170 0.083 0.000 0.245 424 I C 2.366 178.487 176.117 0.007 0.000 1.100 424 I CA 0.597 61.885 61.300 -0.020 0.000 1.374 424 I CB -0.272 37.700 38.000 -0.046 0.000 1.057 424 I HN 0.218 nan 8.210 nan 0.000 0.413 425 L N 0.739 121.966 121.223 0.006 0.000 2.012 425 L HA -0.214 4.176 4.340 0.083 0.000 0.210 425 L C 2.347 179.240 176.870 0.038 0.000 1.073 425 L CA 1.909 56.787 54.840 0.062 0.000 0.748 425 L CB -0.476 41.607 42.059 0.041 0.000 0.891 425 L HN 0.125 nan 8.230 nan 0.000 0.431 426 L N -0.865 120.260 121.223 -0.162 0.000 2.046 426 L HA -0.202 4.187 4.340 0.083 0.000 0.208 426 L C 2.660 179.525 176.870 -0.009 0.000 1.077 426 L CA 1.261 56.008 54.840 -0.155 0.000 0.747 426 L CB -0.895 41.011 42.059 -0.254 0.000 0.896 426 L HN 0.381 nan 8.230 nan 0.000 0.432 427 A N -0.041 122.768 122.820 -0.017 0.000 1.902 427 A HA -0.221 4.148 4.320 0.083 0.000 0.217 427 A C 2.120 179.714 177.584 0.017 0.000 1.181 427 A CA 1.905 53.937 52.037 -0.008 0.000 0.623 427 A CB -0.615 18.373 19.000 -0.019 0.000 0.818 427 A HN 0.474 nan 8.150 nan 0.000 0.443 428 N N -1.228 117.516 118.700 0.074 0.000 2.142 428 N HA -0.142 4.648 4.740 0.083 0.000 0.186 428 N C 1.624 177.188 175.510 0.090 0.000 1.023 428 N CA 1.590 54.719 53.050 0.132 0.000 0.852 428 N CB -0.403 38.235 38.487 0.252 0.000 0.998 428 N HN 0.569 nan 8.380 nan 0.000 0.424 429 F N 2.207 122.037 119.950 -0.200 0.000 2.091 429 F HA -0.155 4.421 4.527 0.082 0.000 0.299 429 F C 2.139 177.729 175.800 -0.350 0.000 1.103 429 F CA 1.282 58.936 58.000 -0.576 0.000 1.228 429 F CB -0.320 38.344 39.000 -0.560 0.000 0.984 429 F HN -0.080 nan 8.300 nan 0.000 0.477 430 L N -0.090 121.083 121.223 -0.084 0.000 2.072 430 L HA -0.119 4.270 4.340 0.083 0.000 0.205 430 L C 2.834 179.550 176.870 -0.256 0.000 1.079 430 L CA 1.073 55.806 54.840 -0.179 0.000 0.752 430 L CB -1.174 40.860 42.059 -0.041 0.000 0.906 430 L HN 0.247 nan 8.230 nan 0.000 0.436 431 A N -0.834 121.886 122.820 -0.167 0.000 1.930 431 A HA -0.190 4.180 4.320 0.083 0.000 0.217 431 A C 2.281 179.769 177.584 -0.160 0.000 1.175 431 A CA 1.184 53.134 52.037 -0.145 0.000 0.627 431 A CB -0.315 18.634 19.000 -0.085 0.000 0.815 431 A HN 0.371 nan 8.150 nan 0.000 0.443 432 Q N -0.366 119.340 119.800 -0.158 0.000 2.079 432 Q HA -0.133 4.257 4.340 0.083 0.000 0.200 432 Q C 2.427 178.243 176.000 -0.308 0.000 0.974 432 Q CA 2.208 57.975 55.803 -0.060 0.000 0.840 432 Q CB -0.896 27.987 28.738 0.242 0.000 0.898 432 Q HN 0.875 nan 8.270 nan 0.000 0.430 433 T N -1.783 112.368 114.554 -0.672 0.000 2.904 433 T HA -0.101 4.299 4.350 0.083 0.000 0.267 433 T C 1.710 176.181 174.700 -0.382 0.000 1.059 433 T CA 1.224 62.913 62.100 -0.684 0.000 1.137 433 T CB -0.046 68.297 68.868 -0.874 0.000 0.879 433 T HN 0.313 nan 8.240 nan 0.000 0.467 434 E N 1.508 121.510 120.200 -0.331 0.000 2.051 434 E HA -0.114 4.285 4.350 0.083 0.000 0.192 434 E C 2.470 178.960 176.600 -0.183 0.000 0.991 434 E CA 1.114 57.360 56.400 -0.257 0.000 0.799 434 E CB -0.467 29.091 29.700 -0.236 0.000 0.748 434 E HN 0.644 nan 8.360 nan 0.000 0.449 435 A N 0.966 123.702 122.820 -0.140 0.000 1.902 435 A HA -0.152 4.218 4.320 0.083 0.000 0.217 435 A C 2.210 179.808 177.584 0.023 0.000 1.181 435 A CA 1.137 53.128 52.037 -0.077 0.000 0.623 435 A CB -0.646 18.323 19.000 -0.052 0.000 0.818 435 A HN 0.310 nan 8.150 nan 0.000 0.443 436 L N -1.172 120.052 121.223 0.002 0.000 2.083 436 L HA -0.184 4.206 4.340 0.083 0.000 0.209 436 L C 2.859 179.708 176.870 -0.035 0.000 1.083 436 L CA 1.419 56.229 54.840 -0.049 0.000 0.752 436 L CB -0.384 41.557 42.059 -0.197 0.000 0.899 436 L HN 0.483 nan 8.230 nan 0.000 0.433 437 M N 0.071 119.627 119.600 -0.073 0.000 2.077 437 M HA -0.226 4.304 4.480 0.083 0.000 0.261 437 M C 2.261 178.555 176.300 -0.009 0.000 1.070 437 M CA 1.946 57.222 55.300 -0.040 0.000 1.125 437 M CB -0.327 32.211 32.600 -0.103 0.000 1.339 437 M HN 0.096 nan 8.290 nan 0.000 0.409 438 K N -0.724 119.650 120.400 -0.043 0.000 2.076 438 K HA 0.088 4.458 4.320 0.083 0.000 0.204 438 K C 1.002 177.609 176.600 0.012 0.000 1.051 438 K CA 0.912 57.181 56.287 -0.029 0.000 0.949 438 K CB -0.186 32.267 32.500 -0.078 0.000 0.726 438 K HN 0.604 nan 8.250 nan 0.000 0.443 439 G N 1.149 109.963 108.800 0.023 0.000 2.641 439 G HA2 -0.329 3.681 3.960 0.083 0.000 0.254 439 G HA3 -0.329 3.681 3.960 0.083 0.000 0.254 439 G C -0.753 174.174 174.900 0.045 0.000 1.315 439 G CA 0.161 45.318 45.100 0.095 0.000 0.907 439 G HN 0.316 nan 8.290 nan 0.000 0.572 440 K N -0.510 119.980 120.400 0.150 0.000 2.615 440 K HA 0.510 4.880 4.320 0.083 0.000 0.249 440 K C 0.016 176.695 176.600 0.132 0.000 0.977 440 K CA -0.794 55.563 56.287 0.117 0.000 0.833 440 K CB 0.804 33.392 32.500 0.146 0.000 1.208 440 K HN 0.557 nan 8.250 nan 0.000 0.443 441 L N 5.409 126.678 121.223 0.078 0.000 2.452 441 L HA 0.173 4.562 4.340 0.083 0.000 0.267 441 L C -1.479 175.425 176.870 0.057 0.000 1.188 441 L CA -1.695 53.182 54.840 0.062 0.000 0.821 441 L CB 0.504 42.589 42.059 0.042 0.000 1.102 441 L HN 0.544 nan 8.230 nan 0.000 0.470 442 P HA -0.206 nan 4.420 nan 0.000 0.216 442 P C 0.994 178.313 177.300 0.031 0.000 1.154 442 P CA 1.201 64.321 63.100 0.034 0.000 0.865 442 P CB 0.200 31.912 31.700 0.021 0.000 0.789 443 E N -0.357 119.859 120.200 0.027 0.000 2.150 443 E HA -0.161 4.239 4.350 0.083 0.000 0.193 443 E C 1.925 178.539 176.600 0.023 0.000 0.985 443 E CA 1.029 57.443 56.400 0.022 0.000 0.814 443 E CB -0.449 29.262 29.700 0.018 0.000 0.752 443 E HN 0.467 nan 8.360 nan 0.000 0.466 444 E N 0.640 120.857 120.200 0.028 0.000 2.072 444 E HA -0.093 4.306 4.350 0.083 0.000 0.191 444 E C 2.026 178.645 176.600 0.032 0.000 0.985 444 E CA 0.976 57.392 56.400 0.025 0.000 0.801 444 E CB -0.073 29.642 29.700 0.024 0.000 0.750 444 E HN 0.184 nan 8.360 nan 0.000 0.452 445 A N 1.501 124.350 122.820 0.049 0.000 1.930 445 A HA -0.191 4.179 4.320 0.083 0.000 0.217 445 A C 2.089 179.698 177.584 0.042 0.000 1.175 445 A CA 1.353 53.425 52.037 0.058 0.000 0.627 445 A CB -0.417 18.630 19.000 0.080 0.000 0.815 445 A HN 0.068 nan 8.150 nan 0.000 0.443 446 R N 0.003 120.523 120.500 0.033 0.000 2.083 446 R HA -0.158 4.232 4.340 0.083 0.000 0.237 446 R C 2.069 178.381 176.300 0.021 0.000 1.137 446 R CA 1.928 58.043 56.100 0.025 0.000 0.951 446 R CB -0.248 30.064 30.300 0.021 0.000 0.851 446 R HN 0.515 nan 8.270 nan 0.000 0.434 447 K N 0.154 120.565 120.400 0.018 0.000 2.097 447 K HA -0.157 4.213 4.320 0.083 0.000 0.206 447 K C 2.044 178.652 176.600 0.012 0.000 1.049 447 K CA 1.802 58.097 56.287 0.013 0.000 0.933 447 K CB -0.036 32.470 32.500 0.010 0.000 0.717 447 K HN 0.360 nan 8.250 nan 0.000 0.442 448 E N 0.767 120.977 120.200 0.016 0.000 2.077 448 E HA -0.169 4.231 4.350 0.083 0.000 0.193 448 E C 2.068 178.678 176.600 0.016 0.000 0.989 448 E CA 0.949 57.358 56.400 0.014 0.000 0.800 448 E CB -0.070 29.642 29.700 0.020 0.000 0.746 448 E HN 0.219 nan 8.360 nan 0.000 0.452 449 L N 0.678 121.914 121.223 0.022 0.000 2.093 449 L HA -0.208 4.181 4.340 0.083 0.000 0.208 449 L C 2.677 179.555 176.870 0.015 0.000 1.085 449 L CA 0.875 55.727 54.840 0.021 0.000 0.755 449 L CB -0.196 41.879 42.059 0.026 0.000 0.904 449 L HN 0.100 nan 8.230 nan 0.000 0.435 450 Q N 0.313 120.121 119.800 0.013 0.000 2.084 450 Q HA -0.178 4.211 4.340 0.083 0.000 0.202 450 Q C 2.208 178.212 176.000 0.007 0.000 0.978 450 Q CA 2.117 57.926 55.803 0.010 0.000 0.844 450 Q CB -0.309 28.435 28.738 0.009 0.000 0.898 450 Q HN 0.442 nan 8.270 nan 0.000 0.426 451 A N -0.130 122.694 122.820 0.006 0.000 2.019 451 A HA 0.025 4.395 4.320 0.083 0.000 0.219 451 A C 2.120 179.706 177.584 0.003 0.000 1.164 451 A CA 1.557 53.596 52.037 0.004 0.000 0.644 451 A CB -0.824 18.177 19.000 0.002 0.000 0.805 451 A HN 0.461 nan 8.150 nan 0.000 0.449 452 A N -1.658 121.165 122.820 0.005 0.000 2.206 452 A HA 0.393 4.762 4.320 0.083 0.000 0.211 452 A C 1.732 179.318 177.584 0.004 0.000 1.158 452 A CA 1.220 53.260 52.037 0.004 0.000 0.761 452 A CB -0.895 18.109 19.000 0.007 0.000 0.801 452 A HN 1.896 nan 8.150 nan 0.000 0.473 453 G N -0.475 108.328 108.800 0.004 0.000 2.142 453 G HA2 -0.200 3.809 3.960 0.083 0.000 0.225 453 G HA3 -0.200 3.809 3.960 0.083 0.000 0.225 453 G C -0.085 174.818 174.900 0.004 0.000 1.015 453 G CA 0.112 45.215 45.100 0.004 0.000 0.716 453 G HN 0.396 nan 8.290 nan 0.000 0.508 454 K N 1.289 121.692 120.400 0.007 0.000 2.322 454 K HA 0.410 4.779 4.320 0.083 0.000 0.283 454 K C 1.209 177.814 176.600 0.007 0.000 1.042 454 K CA 0.346 56.638 56.287 0.007 0.000 0.958 454 K CB 1.334 33.841 32.500 0.011 0.000 0.984 454 K HN 0.686 nan 8.250 nan 0.000 0.473 455 S N 2.500 118.203 115.700 0.006 0.000 2.573 455 S HA 0.082 4.601 4.470 0.083 0.000 0.277 455 S C -1.680 172.925 174.600 0.008 0.000 1.346 455 S CA -0.959 57.244 58.200 0.006 0.000 1.034 455 S CB 0.718 63.920 63.200 0.005 0.000 0.879 455 S HN 0.294 nan 8.310 nan 0.000 0.528 456 P HA -0.167 nan 4.420 nan 0.000 0.217 456 P C 1.388 178.694 177.300 0.011 0.000 1.151 456 P CA 1.571 64.677 63.100 0.009 0.000 0.849 456 P CB 0.056 31.761 31.700 0.007 0.000 0.787 457 E N -0.694 119.512 120.200 0.009 0.000 2.047 457 E HA -0.192 4.208 4.350 0.083 0.000 0.191 457 E C 1.487 178.095 176.600 0.013 0.000 0.987 457 E CA 1.236 57.642 56.400 0.010 0.000 0.799 457 E CB -0.305 29.400 29.700 0.008 0.000 0.752 457 E HN 0.108 nan 8.360 nan 0.000 0.449 458 D N 0.494 120.901 120.400 0.011 0.000 2.144 458 D HA -0.140 4.550 4.640 0.083 0.000 0.200 458 D C 1.980 178.291 176.300 0.018 0.000 0.978 458 D CA 0.464 54.471 54.000 0.011 0.000 0.833 458 D CB -0.158 40.646 40.800 0.007 0.000 0.961 458 D HN 0.188 nan 8.370 nan 0.000 0.470 459 L N 0.643 121.877 121.223 0.019 0.000 1.994 459 L HA -0.188 4.202 4.340 0.083 0.000 0.208 459 L C 2.143 179.031 176.870 0.031 0.000 1.071 459 L CA 1.568 56.422 54.840 0.024 0.000 0.745 459 L CB -0.037 42.034 42.059 0.019 0.000 0.892 459 L HN -0.171 nan 8.230 nan 0.000 0.431 460 E N 0.191 120.407 120.200 0.026 0.000 2.110 460 E HA -0.230 4.170 4.350 0.083 0.000 0.193 460 E C 2.153 178.778 176.600 0.042 0.000 0.988 460 E CA 1.309 57.726 56.400 0.028 0.000 0.804 460 E CB -0.010 29.702 29.700 0.020 0.000 0.745 460 E HN 0.375 nan 8.360 nan 0.000 0.458 461 K N -0.610 119.817 120.400 0.046 0.000 2.057 461 K HA -0.106 4.264 4.320 0.083 0.000 0.206 461 K C 1.831 178.506 176.600 0.125 0.000 1.050 461 K CA 0.897 57.225 56.287 0.067 0.000 0.935 461 K CB -0.102 32.421 32.500 0.038 0.000 0.715 461 K HN 0.106 nan 8.250 nan 0.000 0.439 462 L N 0.972 122.253 121.223 0.096 0.000 2.307 462 L HA 0.004 4.393 4.340 0.083 0.000 0.211 462 L C 1.860 178.823 176.870 0.156 0.000 1.099 462 L CA 0.860 55.773 54.840 0.122 0.000 0.816 462 L CB -0.414 41.674 42.059 0.049 0.000 0.952 462 L HN 0.035 nan 8.230 nan 0.000 0.455 463 L N 1.457 122.736 121.223 0.093 0.000 1.991 463 L HA -0.169 4.220 4.340 0.083 0.000 0.221 463 L C -0.577 176.312 176.870 0.031 0.000 1.079 463 L CA 2.568 57.442 54.840 0.057 0.000 0.778 463 L CB -1.872 40.208 42.059 0.034 0.000 0.893 463 L HN 0.228 nan 8.230 nan 0.000 0.437 464 P HA -0.182 nan 4.420 nan 0.000 0.220 464 P C 1.225 178.411 177.300 -0.189 0.000 1.148 464 P CA 1.695 64.718 63.100 -0.128 0.000 0.803 464 P CB -0.504 31.071 31.700 -0.209 0.000 0.782 465 H N 0.063 119.105 119.070 -0.046 0.000 2.491 465 H HA 0.059 4.665 4.556 0.082 0.000 0.290 465 H C 1.456 176.718 175.328 -0.111 0.000 1.050 465 H CA 0.879 56.882 56.048 -0.075 0.000 1.309 465 H CB 0.105 29.838 29.762 -0.048 0.000 1.392 465 H HN 0.212 nan 8.280 nan 0.000 0.554 466 K N 1.007 121.432 120.400 0.042 0.000 2.374 466 K HA 0.150 4.519 4.320 0.083 0.000 0.196 466 K C 0.386 177.021 176.600 0.057 0.000 1.023 466 K CA 0.011 56.330 56.287 0.054 0.000 1.103 466 K CB 0.917 33.480 32.500 0.105 0.000 0.848 466 K HN -0.023 nan 8.250 nan 0.000 0.528 467 V N 2.251 122.143 119.914 -0.036 0.000 2.530 467 V HA 0.180 4.349 4.120 0.083 0.000 0.282 467 V C -0.207 175.833 176.094 -0.090 0.000 1.048 467 V CA -0.292 62.021 62.300 0.021 0.000 0.997 467 V CB 0.238 32.057 31.823 -0.005 0.000 0.987 467 V HN -0.031 nan 8.190 nan 0.000 0.477 468 F N 2.727 122.692 119.950 0.025 0.000 2.402 468 F HA 0.409 4.985 4.527 0.082 0.000 0.355 468 F C 1.309 177.133 175.800 0.041 0.000 1.123 468 F CA -0.589 57.437 58.000 0.044 0.000 1.021 468 F CB 1.473 40.504 39.000 0.050 0.000 1.160 468 F HN 0.570 nan 8.300 nan 0.000 0.451 469 E N 2.314 122.607 120.200 0.155 0.000 2.204 469 E HA 0.065 4.465 4.350 0.083 0.000 0.194 469 E C 1.631 178.304 176.600 0.121 0.000 0.989 469 E CA 0.604 57.068 56.400 0.108 0.000 0.824 469 E CB -0.013 29.724 29.700 0.062 0.000 0.756 469 E HN 0.944 nan 8.360 nan 0.000 0.477 470 G N 1.753 110.650 108.800 0.161 0.000 2.575 470 G HA2 -0.430 3.580 3.960 0.083 0.000 0.267 470 G HA3 -0.430 3.580 3.960 0.083 0.000 0.267 470 G C 0.211 175.156 174.900 0.075 0.000 1.264 470 G CA 0.089 45.262 45.100 0.121 0.000 0.935 470 G HN 0.319 nan 8.290 nan 0.000 0.568 471 N N -1.213 117.524 118.700 0.062 0.000 2.741 471 N HA -0.178 4.612 4.740 0.083 0.000 0.250 471 N C 0.254 175.779 175.510 0.026 0.000 1.115 471 N CA 1.850 54.936 53.050 0.059 0.000 0.724 471 N CB -0.629 37.902 38.487 0.073 0.000 1.090 471 N HN 0.844 nan 8.380 nan 0.000 0.558 472 R N 0.675 121.173 120.500 -0.002 0.000 2.207 472 R HA 0.387 4.776 4.340 0.083 0.000 0.334 472 R C -2.180 174.079 176.300 -0.069 0.000 1.013 472 R CA -1.418 54.648 56.100 -0.056 0.000 0.858 472 R CB 1.090 31.345 30.300 -0.075 0.000 1.094 472 R HN 0.141 nan 8.270 nan 0.000 0.457 473 P HA 0.134 nan 4.420 nan 0.000 0.284 473 P C -0.843 176.427 177.300 -0.049 0.000 1.253 473 P CA -0.385 62.694 63.100 -0.035 0.000 0.800 473 P CB 1.694 33.383 31.700 -0.017 0.000 0.961 474 T N -0.756 113.812 114.554 0.023 0.000 2.896 474 T HA 0.491 4.891 4.350 0.083 0.000 0.297 474 T C -0.549 174.241 174.700 0.149 0.000 1.108 474 T CA -0.955 61.177 62.100 0.053 0.000 1.004 474 T CB 1.008 69.814 68.868 -0.103 0.000 1.159 474 T HN 0.271 nan 8.240 nan 0.000 0.499 475 N N 0.168 119.001 118.700 0.222 0.000 2.443 475 N HA 0.606 5.395 4.740 0.083 0.000 0.295 475 N C -1.027 174.636 175.510 0.255 0.000 1.076 475 N CA -0.806 52.409 53.050 0.274 0.000 0.919 475 N CB 1.606 40.293 38.487 0.333 0.000 1.176 475 N HN 0.525 nan 8.380 nan 0.000 0.487 476 S N 1.614 117.465 115.700 0.252 0.000 2.498 476 S HA 0.475 4.994 4.470 0.083 0.000 0.317 476 S C -0.572 174.273 174.600 0.408 0.000 1.090 476 S CA -0.522 57.864 58.200 0.310 0.000 1.089 476 S CB 0.328 63.638 63.200 0.184 0.000 0.997 476 S HN 0.351 nan 8.310 nan 0.000 0.470 477 I N 3.800 124.661 120.570 0.486 0.000 2.382 477 I HA 0.427 4.647 4.170 0.083 0.000 0.285 477 I C -0.871 175.484 176.117 0.396 0.000 1.007 477 I CA -0.638 60.920 61.300 0.430 0.000 1.142 477 I CB 1.452 39.708 38.000 0.427 0.000 1.289 477 I HN 0.238 nan 8.210 nan 0.000 0.453 478 V N 7.101 127.181 119.914 0.276 0.000 2.540 478 V HA 0.577 4.747 4.120 0.083 0.000 0.302 478 V C -0.517 175.639 176.094 0.102 0.000 1.035 478 V CA -0.686 61.598 62.300 -0.027 0.000 0.873 478 V CB 1.511 33.307 31.823 -0.043 0.000 0.992 478 V HN 0.540 nan 8.190 nan 0.000 0.428 479 F N 0.084 120.057 119.950 0.039 0.000 2.613 479 F HA 0.621 5.198 4.527 0.083 0.000 0.314 479 F C 1.162 176.991 175.800 0.048 0.000 1.075 479 F CA -0.852 57.183 58.000 0.058 0.000 0.945 479 F CB 1.137 40.171 39.000 0.058 0.000 1.310 479 F HN 0.284 nan 8.300 nan 0.000 0.467 480 T N -0.601 114.090 114.554 0.228 0.000 2.635 480 T HA -0.133 4.267 4.350 0.083 0.000 0.267 480 T C 0.279 175.047 174.700 0.113 0.000 1.040 480 T CA 1.789 63.964 62.100 0.125 0.000 1.156 480 T CB -0.192 68.757 68.868 0.135 0.000 0.863 480 T HN 0.605 nan 8.240 nan 0.000 0.430 481 K N -0.372 120.164 120.400 0.228 0.000 2.587 481 K HA 0.390 4.760 4.320 0.083 0.000 0.276 481 K C -2.090 174.721 176.600 0.352 0.000 0.956 481 K CA -0.772 55.642 56.287 0.212 0.000 0.857 481 K CB 1.435 34.014 32.500 0.132 0.000 1.431 481 K HN -0.077 nan 8.250 nan 0.000 0.420 482 L N 3.922 125.348 121.223 0.338 0.000 2.399 482 L HA 0.227 4.617 4.340 0.083 0.000 0.257 482 L C -0.249 176.731 176.870 0.183 0.000 1.236 482 L CA 0.322 55.337 54.840 0.293 0.000 1.144 482 L CB -0.209 42.049 42.059 0.331 0.000 1.379 482 L HN 0.678 nan 8.230 nan 0.000 0.414 483 T N 0.663 115.285 114.554 0.114 0.000 2.881 483 T HA 0.450 4.849 4.350 0.083 0.000 0.278 483 T C -1.713 172.891 174.700 -0.160 0.000 0.982 483 T CA -1.732 60.348 62.100 -0.034 0.000 0.989 483 T CB 0.992 69.868 68.868 0.013 0.000 1.058 483 T HN 0.184 nan 8.240 nan 0.000 0.529 484 P HA -0.080 nan 4.420 nan 0.000 0.215 484 P C 1.244 178.500 177.300 -0.073 0.000 1.157 484 P CA 0.915 63.864 63.100 -0.252 0.000 0.874 484 P CB -0.147 31.365 31.700 -0.313 0.000 0.790 485 F N -0.030 119.825 119.950 -0.159 0.000 2.095 485 F HA -0.197 4.380 4.527 0.084 0.000 0.298 485 F C 2.012 177.768 175.800 -0.073 0.000 1.104 485 F CA 1.481 59.416 58.000 -0.107 0.000 1.232 485 F CB -0.503 38.410 39.000 -0.146 0.000 0.987 485 F HN -0.244 nan 8.300 nan 0.000 0.475 486 I N 0.046 120.711 120.570 0.158 0.000 2.315 486 I HA -0.221 3.999 4.170 0.083 0.000 0.248 486 I C 2.388 178.425 176.117 -0.134 0.000 1.117 486 I CA 1.009 62.321 61.300 0.021 0.000 1.404 486 I CB -1.396 36.642 38.000 0.063 0.000 1.071 486 I HN 0.287 nan 8.210 nan 0.000 0.419 487 L N 1.551 122.712 121.223 -0.104 0.000 2.046 487 L HA -0.078 4.312 4.340 0.083 0.000 0.208 487 L C 2.422 179.303 176.870 0.019 0.000 1.077 487 L CA 2.228 57.020 54.840 -0.079 0.000 0.747 487 L CB -1.220 40.804 42.059 -0.058 0.000 0.896 487 L HN 0.200 nan 8.230 nan 0.000 0.432 488 G N -1.078 107.724 108.800 0.004 0.000 2.440 488 G HA2 -0.282 3.728 3.960 0.083 0.000 0.218 488 G HA3 -0.282 3.728 3.960 0.083 0.000 0.218 488 G C 1.607 176.553 174.900 0.077 0.000 1.154 488 G CA 0.878 46.066 45.100 0.147 0.000 0.767 488 G HN 0.650 nan 8.290 nan 0.000 0.552 489 A N 0.462 123.218 122.820 -0.108 0.000 1.902 489 A HA 0.098 4.468 4.320 0.083 0.000 0.217 489 A C 2.450 180.069 177.584 0.057 0.000 1.181 489 A CA 1.303 53.311 52.037 -0.048 0.000 0.623 489 A CB -0.377 18.549 19.000 -0.123 0.000 0.818 489 A HN 0.364 nan 8.150 nan 0.000 0.443 490 L N -0.714 120.536 121.223 0.045 0.000 2.056 490 L HA -0.151 4.238 4.340 0.083 0.000 0.207 490 L C 2.470 179.581 176.870 0.403 0.000 1.078 490 L CA 1.184 56.105 54.840 0.134 0.000 0.749 490 L CB -0.497 41.562 42.059 -0.001 0.000 0.901 490 L HN 0.373 nan 8.230 nan 0.000 0.433 491 I N -0.085 120.772 120.570 0.478 0.000 2.179 491 I HA -0.266 3.954 4.170 0.083 0.000 0.242 491 I C 2.813 179.272 176.117 0.571 0.000 1.088 491 I CA 1.190 62.906 61.300 0.693 0.000 1.357 491 I CB -0.512 37.830 38.000 0.570 0.000 1.051 491 I HN 0.177 nan 8.210 nan 0.000 0.409 492 A N 0.516 123.529 122.820 0.321 0.000 1.933 492 A HA -0.266 4.103 4.320 0.083 0.000 0.218 492 A C 2.421 179.991 177.584 -0.023 0.000 1.175 492 A CA 1.846 53.901 52.037 0.030 0.000 0.628 492 A CB -0.684 18.252 19.000 -0.107 0.000 0.814 492 A HN 0.467 nan 8.150 nan 0.000 0.444 493 M N -1.785 117.862 119.600 0.079 0.000 2.080 493 M HA -0.216 4.314 4.480 0.083 0.000 0.260 493 M C 2.002 178.244 176.300 -0.097 0.000 1.068 493 M CA 1.993 57.288 55.300 -0.008 0.000 1.109 493 M CB -0.278 32.279 32.600 -0.071 0.000 1.342 493 M HN 0.533 nan 8.290 nan 0.000 0.405 494 Y N 0.462 120.764 120.300 0.004 0.000 2.263 494 Y HA -0.171 4.428 4.550 0.083 0.000 0.292 494 Y C 2.274 178.181 175.900 0.012 0.000 1.130 494 Y CA 1.529 59.535 58.100 -0.158 0.000 1.179 494 Y CB -0.199 37.799 38.460 -0.770 0.000 0.998 494 Y HN 0.350 nan 8.280 nan 0.000 0.532 495 E N -0.664 119.726 120.200 0.317 0.000 2.085 495 E HA -0.245 4.154 4.350 0.083 0.000 0.194 495 E C 1.790 178.520 176.600 0.217 0.000 0.994 495 E CA 1.465 58.072 56.400 0.344 0.000 0.801 495 E CB -0.194 29.664 29.700 0.263 0.000 0.743 495 E HN 0.585 nan 8.360 nan 0.000 0.453 496 H N 0.401 119.515 119.070 0.073 0.000 2.428 496 H HA -0.006 4.600 4.556 0.083 0.000 0.296 496 H C 1.997 177.228 175.328 -0.161 0.000 1.062 496 H CA 0.930 56.835 56.048 -0.239 0.000 1.350 496 H CB -0.081 29.144 29.762 -0.894 0.000 1.403 496 H HN 0.100 nan 8.280 nan 0.000 0.533 497 K N 1.103 121.507 120.400 0.007 0.000 2.032 497 K HA -0.129 4.241 4.320 0.083 0.000 0.209 497 K C 2.099 178.732 176.600 0.056 0.000 1.048 497 K CA 1.361 57.648 56.287 -0.001 0.000 0.927 497 K CB -0.177 32.307 32.500 -0.026 0.000 0.712 497 K HN 0.140 nan 8.250 nan 0.000 0.441 498 I N 0.585 121.240 120.570 0.141 0.000 2.226 498 I HA -0.257 3.962 4.170 0.083 0.000 0.245 498 I C 2.288 178.504 176.117 0.164 0.000 1.100 498 I CA 1.070 62.465 61.300 0.158 0.000 1.374 498 I CB -0.298 37.844 38.000 0.237 0.000 1.057 498 I HN 0.188 nan 8.210 nan 0.000 0.413 499 F N 1.220 121.258 119.950 0.146 0.000 2.069 499 F HA -0.228 4.347 4.527 0.080 0.000 0.298 499 F C 2.357 178.234 175.800 0.129 0.000 1.113 499 F CA 1.751 59.876 58.000 0.208 0.000 1.214 499 F CB -0.497 38.746 39.000 0.406 0.000 0.978 499 F HN -0.223 nan 8.300 nan 0.000 0.474 500 V N 0.731 120.694 119.914 0.082 0.000 2.332 500 V HA -0.344 3.826 4.120 0.083 0.000 0.248 500 V C 2.356 178.281 176.094 -0.281 0.000 1.055 500 V CA 2.358 64.613 62.300 -0.075 0.000 1.038 500 V CB -0.919 30.943 31.823 0.065 0.000 0.651 500 V HN 0.442 nan 8.190 nan 0.000 0.450 501 Q N -0.016 119.590 119.800 -0.324 0.000 2.084 501 Q HA -0.139 4.251 4.340 0.083 0.000 0.202 501 Q C 2.427 178.018 176.000 -0.681 0.000 0.978 501 Q CA 1.661 57.039 55.803 -0.708 0.000 0.844 501 Q CB -0.590 27.685 28.738 -0.772 0.000 0.898 501 Q HN 0.722 nan 8.270 nan 0.000 0.426 502 G N 1.355 109.996 108.800 -0.264 0.000 2.440 502 G HA2 -0.232 3.777 3.960 0.083 0.000 0.218 502 G HA3 -0.232 3.777 3.960 0.083 0.000 0.218 502 G C 1.389 176.231 174.900 -0.097 0.000 1.154 502 G CA 0.628 45.700 45.100 -0.046 0.000 0.767 502 G HN 0.160 nan 8.290 nan 0.000 0.552 503 I N 0.903 121.301 120.570 -0.287 0.000 2.226 503 I HA -0.092 4.128 4.170 0.083 0.000 0.245 503 I C 2.882 178.908 176.117 -0.152 0.000 1.100 503 I CA 1.039 62.202 61.300 -0.229 0.000 1.374 503 I CB -1.009 36.770 38.000 -0.367 0.000 1.057 503 I HN 0.244 nan 8.210 nan 0.000 0.413 504 M N -1.293 118.153 119.600 -0.256 0.000 2.213 504 M HA -0.209 4.321 4.480 0.083 0.000 0.263 504 M C 1.872 178.066 176.300 -0.176 0.000 1.062 504 M CA 1.538 56.679 55.300 -0.266 0.000 1.105 504 M CB -0.353 32.011 32.600 -0.393 0.000 1.385 504 M HN 0.270 nan 8.290 nan 0.000 0.417 505 W N 0.193 121.454 121.300 -0.065 0.000 3.047 505 W HA 0.023 4.731 4.660 0.081 0.000 0.250 505 W C 0.508 177.065 176.519 0.064 0.000 1.314 505 W CA 0.398 57.747 57.345 0.007 0.000 1.540 505 W CB -0.807 28.717 29.460 0.107 0.000 1.127 505 W HN 0.365 nan 8.180 nan 0.000 0.679 506 D N -0.048 120.473 120.400 0.202 0.000 2.981 506 D HA -0.205 4.485 4.640 0.083 0.000 0.223 506 D C 0.044 176.477 176.300 0.222 0.000 1.151 506 D CA 0.962 55.057 54.000 0.158 0.000 0.827 506 D CB -1.412 39.460 40.800 0.120 0.000 1.101 506 D HN 0.280 nan 8.370 nan 0.000 0.426 507 I N -3.874 116.851 120.570 0.259 0.000 2.924 507 I HA 0.524 4.744 4.170 0.083 0.000 0.316 507 I C 0.485 176.748 176.117 0.242 0.000 1.014 507 I CA -1.040 60.413 61.300 0.256 0.000 1.106 507 I CB 1.206 39.336 38.000 0.217 0.000 1.311 507 I HN -0.148 nan 8.210 nan 0.000 0.502 508 N N 1.886 120.677 118.700 0.152 0.000 2.437 508 N HA 0.217 5.007 4.740 0.083 0.000 0.243 508 N C 0.137 175.600 175.510 -0.078 0.000 1.041 508 N CA -0.069 52.963 53.050 -0.030 0.000 0.940 508 N CB 0.957 39.224 38.487 -0.368 0.000 1.133 508 N HN 0.651 nan 8.380 nan 0.000 0.506 509 S N 2.538 118.087 115.700 -0.252 0.000 2.603 509 S HA 0.069 4.588 4.470 0.083 0.000 0.229 509 S C 0.571 174.798 174.600 -0.621 0.000 0.972 509 S CA 0.479 58.359 58.200 -0.533 0.000 0.935 509 S CB -0.212 62.468 63.200 -0.868 0.000 0.769 509 S HN 0.625 nan 8.310 nan 0.000 0.536 510 F N 0.936 120.947 119.950 0.103 0.000 2.706 510 F HA 0.255 4.828 4.527 0.077 0.000 0.313 510 F C 0.603 176.401 175.800 -0.002 0.000 1.096 510 F CA -0.870 57.193 58.000 0.104 0.000 1.219 510 F CB 0.371 39.436 39.000 0.109 0.000 1.051 510 F HN 0.091 nan 8.300 nan 0.000 0.568 511 D N -0.155 120.247 120.400 0.003 0.000 2.487 511 D HA 0.316 5.005 4.640 0.083 0.000 0.262 511 D C -0.140 176.014 176.300 -0.243 0.000 1.130 511 D CA -0.574 53.291 54.000 -0.225 0.000 1.038 511 D CB 0.584 41.164 40.800 -0.366 0.000 1.142 511 D HN 0.042 nan 8.370 nan 0.000 0.575 512 Q N -0.649 118.880 119.800 -0.451 0.000 3.576 512 Q HA 0.114 4.504 4.340 0.083 0.000 0.249 512 Q C -0.788 175.083 176.000 -0.215 0.000 0.771 512 Q CA -0.540 55.121 55.803 -0.237 0.000 0.897 512 Q CB -1.283 27.370 28.738 -0.142 0.000 1.551 512 Q HN 0.771 nan 8.270 nan 0.000 0.388 513 W N 0.878 122.206 121.300 0.047 0.000 2.525 513 W HA 0.106 4.779 4.660 0.022 0.000 0.259 513 W C 1.928 178.476 176.519 0.048 0.000 1.253 513 W CA 0.843 58.217 57.345 0.048 0.000 1.262 513 W CB 0.265 29.756 29.460 0.051 0.000 1.122 513 W HN 0.617 nan 8.180 nan 0.000 0.607 514 G N 0.444 109.377 108.800 0.220 0.000 2.776 514 G HA2 -0.128 3.882 3.960 0.083 0.000 0.209 514 G HA3 -0.128 3.882 3.960 0.083 0.000 0.209 514 G C 1.256 176.210 174.900 0.090 0.000 1.145 514 G CA 1.131 46.319 45.100 0.146 0.000 0.791 514 G HN 0.298 nan 8.290 nan 0.000 0.530 515 V N -2.808 117.155 119.914 0.081 0.000 3.590 515 V HA 0.262 4.432 4.120 0.083 0.000 0.265 515 V C 1.896 178.031 176.094 0.068 0.000 1.239 515 V CA 1.267 63.596 62.300 0.049 0.000 1.117 515 V CB 0.302 32.135 31.823 0.016 0.000 0.818 515 V HN 0.365 nan 8.190 nan 0.000 0.451 516 E N 0.488 120.757 120.200 0.114 0.000 2.047 516 E HA -0.204 4.196 4.350 0.083 0.000 0.191 516 E C 2.048 178.698 176.600 0.083 0.000 0.987 516 E CA 1.587 58.058 56.400 0.119 0.000 0.799 516 E CB -0.085 29.726 29.700 0.184 0.000 0.752 516 E HN 0.562 nan 8.360 nan 0.000 0.449 517 L N 0.542 121.811 121.223 0.077 0.000 2.046 517 L HA -0.044 4.345 4.340 0.083 0.000 0.208 517 L C 2.211 179.106 176.870 0.042 0.000 1.077 517 L CA 2.393 57.266 54.840 0.056 0.000 0.747 517 L CB -0.944 41.145 42.059 0.049 0.000 0.896 517 L HN 0.202 nan 8.230 nan 0.000 0.432 518 G N -0.856 107.964 108.800 0.034 0.000 2.422 518 G HA2 -0.270 3.739 3.960 0.083 0.000 0.218 518 G HA3 -0.270 3.739 3.960 0.083 0.000 0.218 518 G C 1.688 176.602 174.900 0.024 0.000 1.146 518 G CA 0.889 46.002 45.100 0.022 0.000 0.769 518 G HN 0.422 nan 8.290 nan 0.000 0.547 519 K N -0.025 120.393 120.400 0.031 0.000 2.026 519 K HA -0.084 4.286 4.320 0.083 0.000 0.208 519 K C 2.749 179.370 176.600 0.034 0.000 1.048 519 K CA 1.331 57.636 56.287 0.030 0.000 0.929 519 K CB -0.193 32.328 32.500 0.035 0.000 0.713 519 K HN 0.358 nan 8.250 nan 0.000 0.439 520 Q N 0.642 120.467 119.800 0.042 0.000 2.050 520 Q HA -0.115 4.274 4.340 0.083 0.000 0.202 520 Q C 2.198 178.225 176.000 0.045 0.000 0.980 520 Q CA 1.265 57.094 55.803 0.043 0.000 0.840 520 Q CB -0.099 28.667 28.738 0.046 0.000 0.898 520 Q HN 0.298 nan 8.270 nan 0.000 0.424 521 L N -0.082 121.168 121.223 0.045 0.000 2.141 521 L HA -0.119 4.271 4.340 0.083 0.000 0.209 521 L C 2.428 179.325 176.870 0.046 0.000 1.094 521 L CA 0.692 55.565 54.840 0.055 0.000 0.763 521 L CB -0.529 41.559 42.059 0.047 0.000 0.908 521 L HN 0.218 nan 8.230 nan 0.000 0.437 522 A N -0.240 122.597 122.820 0.028 0.000 1.930 522 A HA -0.149 4.221 4.320 0.083 0.000 0.217 522 A C 2.282 179.883 177.584 0.028 0.000 1.175 522 A CA 1.162 53.210 52.037 0.019 0.000 0.627 522 A CB -0.204 18.803 19.000 0.011 0.000 0.815 522 A HN 0.153 nan 8.150 nan 0.000 0.443 523 K N 0.365 120.784 120.400 0.033 0.000 2.147 523 K HA -0.091 4.279 4.320 0.083 0.000 0.205 523 K C 1.778 178.404 176.600 0.043 0.000 1.049 523 K CA 1.382 57.689 56.287 0.033 0.000 0.936 523 K CB -0.268 32.251 32.500 0.032 0.000 0.722 523 K HN 0.534 nan 8.250 nan 0.000 0.446 524 K N 0.271 120.706 120.400 0.058 0.000 2.103 524 K HA 0.030 4.399 4.320 0.083 0.000 0.204 524 K C 2.209 178.871 176.600 0.104 0.000 1.052 524 K CA 0.787 57.122 56.287 0.079 0.000 0.945 524 K CB -0.016 32.546 32.500 0.103 0.000 0.722 524 K HN 0.063 nan 8.250 nan 0.000 0.443 525 I N 0.853 121.479 120.570 0.092 0.000 2.500 525 I HA -0.173 4.047 4.170 0.083 0.000 0.252 525 I C 2.234 178.379 176.117 0.047 0.000 1.142 525 I CA 0.753 62.097 61.300 0.073 0.000 1.451 525 I CB -0.069 37.924 38.000 -0.011 0.000 1.093 525 I HN 0.189 nan 8.210 nan 0.000 0.430 526 E N 1.285 121.506 120.200 0.035 0.000 2.068 526 E HA -0.251 4.149 4.350 0.083 0.000 0.207 526 E C -0.652 175.965 176.600 0.028 0.000 1.032 526 E CA 2.070 58.485 56.400 0.026 0.000 0.839 526 E CB -0.888 28.825 29.700 0.023 0.000 0.758 526 E HN 0.374 nan 8.360 nan 0.000 0.457 527 P HA -0.100 nan 4.420 nan 0.000 0.229 527 P C 0.321 177.640 177.300 0.033 0.000 1.160 527 P CA 1.144 64.261 63.100 0.028 0.000 0.777 527 P CB -0.010 31.706 31.700 0.027 0.000 0.814 528 E N -0.217 120.012 120.200 0.047 0.000 2.347 528 E HA -0.011 4.388 4.350 0.083 0.000 0.196 528 E C 1.923 178.547 176.600 0.041 0.000 1.008 528 E CA 0.405 56.838 56.400 0.055 0.000 0.852 528 E CB -0.390 29.370 29.700 0.099 0.000 0.783 528 E HN 0.309 nan 8.360 nan 0.000 0.505 529 L N 0.877 122.118 121.223 0.031 0.000 2.240 529 L HA -0.025 4.365 4.340 0.083 0.000 0.211 529 L C 0.931 177.811 176.870 0.016 0.000 1.106 529 L CA 0.462 55.315 54.840 0.021 0.000 0.793 529 L CB -0.102 41.966 42.059 0.016 0.000 0.927 529 L HN 0.027 nan 8.230 nan 0.000 0.446 530 E N 0.015 120.225 120.200 0.016 0.000 2.392 530 E HA 0.347 4.747 4.350 0.083 0.000 0.264 530 E C 0.485 177.091 176.600 0.010 0.000 1.024 530 E CA 0.618 57.025 56.400 0.011 0.000 0.903 530 E CB 0.539 30.246 29.700 0.011 0.000 0.963 530 E HN 0.231 nan 8.360 nan 0.000 0.432 531 G N 1.417 110.220 108.800 0.006 0.000 2.781 531 G HA2 -0.237 3.772 3.960 0.083 0.000 0.683 531 G HA3 -0.237 3.772 3.960 0.083 0.000 0.683 531 G C 0.381 175.283 174.900 0.003 0.000 1.390 531 G CA -0.180 44.922 45.100 0.005 0.000 0.850 531 G HN 0.647 nan 8.290 nan 0.000 0.557 532 S N -1.336 114.365 115.700 0.001 0.000 2.540 532 S HA 0.457 4.977 4.470 0.083 0.000 0.218 532 S C 1.300 175.903 174.600 0.004 0.000 0.977 532 S CA 0.964 59.163 58.200 -0.001 0.000 0.918 532 S CB 0.047 63.244 63.200 -0.005 0.000 0.806 532 S HN 2.220 nan 8.310 nan 0.000 0.496 533 S N 1.812 117.517 115.700 0.008 0.000 2.572 533 S HA 0.639 5.158 4.470 0.083 0.000 0.279 533 S C 0.314 174.924 174.600 0.018 0.000 1.341 533 S CA -0.418 57.789 58.200 0.011 0.000 1.043 533 S CB 0.643 63.850 63.200 0.011 0.000 0.887 533 S HN 0.640 nan 8.310 nan 0.000 0.516 534 A N 2.741 125.572 122.820 0.019 0.000 2.440 534 A HA 0.526 4.895 4.320 0.083 0.000 0.251 534 A C -0.021 177.584 177.584 0.035 0.000 1.089 534 A CA -0.691 51.362 52.037 0.027 0.000 0.779 534 A CB -0.006 19.009 19.000 0.024 0.000 1.022 534 A HN 0.905 nan 8.150 nan 0.000 0.492 535 V N 2.795 122.739 119.914 0.051 0.000 2.407 535 V HA 0.417 4.587 4.120 0.083 0.000 0.278 535 V C 1.149 177.289 176.094 0.076 0.000 1.037 535 V CA 0.581 62.925 62.300 0.073 0.000 0.900 535 V CB 1.210 33.102 31.823 0.115 0.000 0.983 535 V HN 1.119 nan 8.190 nan 0.000 0.459 536 T N -1.567 113.019 114.554 0.052 0.000 3.091 536 T HA 0.013 4.413 4.350 0.083 0.000 0.277 536 T C 1.381 176.087 174.700 0.010 0.000 0.996 536 T CA 0.411 62.534 62.100 0.038 0.000 0.897 536 T CB 0.205 69.084 68.868 0.019 0.000 1.109 536 T HN 0.632 nan 8.240 nan 0.000 0.534 537 S N 0.556 116.237 115.700 -0.030 0.000 2.489 537 S HA 0.089 4.608 4.470 0.083 0.000 0.228 537 S C 0.761 175.179 174.600 -0.303 0.000 0.995 537 S CA -0.186 57.901 58.200 -0.189 0.000 0.934 537 S CB -0.525 62.500 63.200 -0.292 0.000 0.771 537 S HN 0.697 nan 8.310 nan 0.000 0.522 538 H N 1.658 120.732 119.070 0.007 0.000 2.915 538 H HA 0.381 4.985 4.556 0.080 0.000 0.298 538 H C -0.537 174.793 175.328 0.004 0.000 1.516 538 H CA -0.516 55.535 56.048 0.005 0.000 1.480 538 H CB 0.070 29.836 29.762 0.006 0.000 1.847 538 H HN 0.382 nan 8.280 nan 0.000 0.806 539 D N -0.720 119.773 120.400 0.156 0.000 2.378 539 D HA -0.066 4.623 4.640 0.083 0.000 0.238 539 D C 1.226 177.568 176.300 0.069 0.000 1.180 539 D CA 0.230 54.276 54.000 0.078 0.000 0.895 539 D CB 0.690 41.522 40.800 0.053 0.000 1.192 539 D HN 0.462 nan 8.370 nan 0.000 0.438 540 S N 0.424 116.148 115.700 0.040 0.000 2.419 540 S HA -0.268 4.252 4.470 0.083 0.000 0.233 540 S C 1.920 176.533 174.600 0.021 0.000 1.016 540 S CA 1.009 59.228 58.200 0.032 0.000 0.974 540 S CB -0.663 62.549 63.200 0.020 0.000 0.786 540 S HN 0.527 nan 8.310 nan 0.000 0.492 541 S N 1.525 117.231 115.700 0.010 0.000 2.345 541 S HA -0.116 4.404 4.470 0.083 0.000 0.220 541 S C 1.998 176.589 174.600 -0.015 0.000 1.031 541 S CA 1.877 60.072 58.200 -0.009 0.000 0.996 541 S CB -1.316 61.872 63.200 -0.019 0.000 0.882 541 S HN 0.688 nan 8.310 nan 0.000 0.445 542 T N 3.030 117.572 114.554 -0.020 0.000 2.684 542 T HA -0.097 4.303 4.350 0.083 0.000 0.267 542 T C 1.751 176.427 174.700 -0.039 0.000 1.036 542 T CA 1.637 63.693 62.100 -0.074 0.000 1.148 542 T CB -0.686 68.089 68.868 -0.156 0.000 0.863 542 T HN 0.427 nan 8.240 nan 0.000 0.436 543 N N 1.074 119.795 118.700 0.036 0.000 2.104 543 N HA -0.059 4.730 4.740 0.083 0.000 0.190 543 N C 2.183 177.722 175.510 0.049 0.000 1.024 543 N CA 1.449 54.539 53.050 0.067 0.000 0.853 543 N CB -0.942 37.594 38.487 0.082 0.000 1.008 543 N HN 0.515 nan 8.380 nan 0.000 0.424 544 G N 0.941 109.763 108.800 0.037 0.000 2.408 544 G HA2 -0.113 3.896 3.960 0.083 0.000 0.217 544 G HA3 -0.113 3.896 3.960 0.083 0.000 0.217 544 G C 1.700 176.638 174.900 0.065 0.000 1.150 544 G CA 0.267 45.393 45.100 0.044 0.000 0.776 544 G HN 0.220 nan 8.290 nan 0.000 0.542 545 L N 0.013 121.255 121.223 0.033 0.000 2.056 545 L HA 0.055 4.444 4.340 0.083 0.000 0.207 545 L C 2.787 179.717 176.870 0.101 0.000 1.078 545 L CA 0.547 55.417 54.840 0.049 0.000 0.749 545 L CB -0.298 41.755 42.059 -0.009 0.000 0.901 545 L HN 0.168 nan 8.230 nan 0.000 0.433 546 I N -0.825 119.777 120.570 0.053 0.000 2.226 546 I HA -0.281 3.938 4.170 0.083 0.000 0.245 546 I C 2.608 178.768 176.117 0.071 0.000 1.100 546 I CA 1.120 62.450 61.300 0.050 0.000 1.374 546 I CB -0.234 37.781 38.000 0.026 0.000 1.057 546 I HN 0.161 nan 8.210 nan 0.000 0.413 547 S N 0.555 116.304 115.700 0.082 0.000 2.370 547 S HA -0.210 4.310 4.470 0.083 0.000 0.226 547 S C 1.879 176.537 174.600 0.097 0.000 1.033 547 S CA 1.445 59.691 58.200 0.077 0.000 1.011 547 S CB -0.459 62.787 63.200 0.077 0.000 0.852 547 S HN 0.396 nan 8.310 nan 0.000 0.457 548 F N 2.000 121.948 119.950 -0.004 0.000 2.102 548 F HA -0.084 4.492 4.527 0.082 0.000 0.298 548 F C 1.871 177.668 175.800 -0.005 0.000 1.105 548 F CA 1.141 59.138 58.000 -0.005 0.000 1.239 548 F CB -0.371 38.624 39.000 -0.008 0.000 0.991 548 F HN 0.107 nan 8.300 nan 0.000 0.474 549 I N 0.364 120.998 120.570 0.106 0.000 2.163 549 I HA -0.355 3.865 4.170 0.083 0.000 0.243 549 I C 2.318 178.393 176.117 -0.071 0.000 1.085 549 I CA 1.667 62.972 61.300 0.008 0.000 1.347 549 I CB -0.473 37.562 38.000 0.057 0.000 1.044 549 I HN 0.089 nan 8.210 nan 0.000 0.408 550 K N -0.086 120.289 120.400 -0.041 0.000 2.148 550 K HA -0.191 4.179 4.320 0.083 0.000 0.204 550 K C 2.171 178.720 176.600 -0.084 0.000 1.050 550 K CA 0.902 57.162 56.287 -0.045 0.000 0.942 550 K CB -0.167 32.324 32.500 -0.015 0.000 0.724 550 K HN 0.336 nan 8.250 nan 0.000 0.446 551 Q N 0.460 120.184 119.800 -0.127 0.000 2.187 551 Q HA -0.104 4.286 4.340 0.083 0.000 0.199 551 Q C 1.613 177.480 176.000 -0.222 0.000 0.957 551 Q CA 1.177 56.887 55.803 -0.155 0.000 0.857 551 Q CB 0.429 29.075 28.738 -0.153 0.000 0.929 551 Q HN 0.280 nan 8.270 nan 0.000 0.453 552 Q N -0.214 119.384 119.800 -0.336 0.000 2.384 552 Q HA -0.000 4.389 4.340 0.083 0.000 0.207 552 Q C 1.705 177.591 176.000 -0.189 0.000 0.904 552 Q CA 0.326 55.918 55.803 -0.351 0.000 0.933 552 Q CB 0.252 28.601 28.738 -0.647 0.000 1.077 552 Q HN 0.475 nan 8.270 nan 0.000 0.522 553 R N -0.052 120.367 120.500 -0.136 0.000 2.280 553 R HA 0.007 4.397 4.340 0.083 0.000 0.207 553 R C 0.361 176.627 176.300 -0.057 0.000 1.043 553 R CA 1.087 57.141 56.100 -0.078 0.000 1.006 553 R CB 0.143 30.412 30.300 -0.052 0.000 0.885 553 R HN -0.057 nan 8.270 nan 0.000 0.467 554 D N 0.867 121.229 120.400 -0.063 0.000 2.369 554 D HA 0.041 4.730 4.640 0.083 0.000 0.211 554 D C -0.212 176.062 176.300 -0.043 0.000 1.077 554 D CA 0.310 54.283 54.000 -0.044 0.000 0.842 554 D CB 0.626 41.403 40.800 -0.039 0.000 0.947 554 D HN 0.117 nan 8.370 nan 0.000 0.509 555 T N 1.474 115.995 114.554 -0.056 0.000 2.916 555 T HA 0.110 4.509 4.350 0.083 0.000 0.303 555 T C 0.543 175.225 174.700 -0.030 0.000 1.025 555 T CA 0.041 62.113 62.100 -0.046 0.000 1.142 555 T CB 1.287 70.118 68.868 -0.061 0.000 0.947 555 T HN -0.151 nan 8.240 nan 0.000 0.544 556 K N 3.402 123.790 120.400 -0.021 0.000 2.285 556 K HA 0.531 4.900 4.320 0.083 0.000 0.286 556 K C -0.407 176.187 176.600 -0.009 0.000 1.072 556 K CA -0.219 56.060 56.287 -0.013 0.000 0.913 556 K CB 0.473 32.967 32.500 -0.010 0.000 1.067 556 K HN 0.447 nan 8.250 nan 0.000 0.479 557 L N 0.000 121.220 121.223 -0.006 0.000 2.949 557 L HA 0.000 4.390 4.340 0.083 0.000 0.249 557 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 557 L CB 0.000 42.059 42.059 0.001 0.000 0.961 557 L HN 0.000 nan 8.230 nan 0.000 0.502