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 1v18_1_A DATA FIRST_RESID 150 DATA SEQUENCE TRAIPELTKL LNDEDQVVVN KAAVMVHQLS KKEASRHAIM RSPQMVSAIV DATA SEQUENCE RTMQNTNDVE TARCTAGTLH NLSHHREGLL AIFKSGGIPA LVKMLGSPVD DATA SEQUENCE SVLFYAITTL HNLLLHQEGA KMAVRLAGGL QKMVALLNKT NVKFLAITTD DATA SEQUENCE CLQILAYGNQ ESKLIILASG GPQALVNIMR TYTYEKLLWT TSRVLKVLSV DATA SEQUENCE CSSNKPAIVE AGGMQALGLH LTDPSQRLVQ NCLWTLRNLS DAATKQEGME DATA SEQUENCE GLLGTLVQLL GSDDINVVTC AAGILSNLTC NNYKNKMMVC QVGGIEALVR DATA SEQUENCE TVLRAGDRED ITEPAICALR HLTSRHQEAE MAQNAVRLHY GLPVVVKLLH DATA SEQUENCE PPSHWPLIKA TVGLIRNLAL CPANHAPLRE QGAIPRLVQL LVRAHQDTQR DATA SEQUENCE RXXXXXXXXQ FVEGVRMEEI VEGCTGALHI LARDVHNRIV IRGLNTIPLF DATA SEQUENCE VQLLYSPIEN IQRVAAGVLC ELAQDKEAAE AIEAEGATAP LTELLHSRNE DATA SEQUENCE GVATYAAAVL FRMSED 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 150 T HA 0.000 nan 4.350 nan 0.000 0.228 150 T C 0.000 174.703 174.700 0.006 0.000 1.109 150 T CA 0.000 62.104 62.100 0.006 0.000 1.349 150 T CB 0.000 68.871 68.868 0.005 0.000 0.612 151 R N 2.334 122.838 120.500 0.006 0.000 2.580 151 R HA 0.723 5.044 4.340 -0.031 0.000 0.169 151 R C 2.142 178.445 176.300 0.006 0.000 1.399 151 R CA 1.021 57.124 56.100 0.005 0.000 1.206 151 R CB -1.035 29.267 30.300 0.003 0.000 1.215 151 R HN 0.260 nan 8.270 nan 0.000 0.486 152 A N 2.052 124.876 122.820 0.006 0.000 1.874 152 A HA 0.182 4.483 4.320 -0.031 0.000 0.214 152 A C 2.346 179.936 177.584 0.010 0.000 1.189 152 A CA 1.143 53.185 52.037 0.008 0.000 0.615 152 A CB -0.353 18.651 19.000 0.007 0.000 0.830 152 A HN 0.254 nan 8.150 nan 0.000 0.443 153 I N 0.479 121.056 120.570 0.012 0.000 2.069 153 I HA -0.178 3.973 4.170 -0.031 0.000 0.237 153 I C -0.320 175.805 176.117 0.013 0.000 1.053 153 I CA 1.703 63.012 61.300 0.015 0.000 1.311 153 I CB -2.623 35.387 38.000 0.017 0.000 1.030 153 I HN 0.146 nan 8.210 nan 0.000 0.398 154 P HA -0.187 nan 4.420 nan 0.000 0.216 154 P C 1.677 178.982 177.300 0.009 0.000 1.153 154 P CA 1.574 64.680 63.100 0.010 0.000 0.858 154 P CB 0.080 31.785 31.700 0.008 0.000 0.789 155 E N -0.107 120.099 120.200 0.009 0.000 2.028 155 E HA -0.146 4.186 4.350 -0.031 0.000 0.191 155 E C 1.914 178.520 176.600 0.009 0.000 0.988 155 E CA 1.309 57.714 56.400 0.008 0.000 0.799 155 E CB -1.295 28.409 29.700 0.007 0.000 0.755 155 E HN 0.089 nan 8.360 nan 0.000 0.447 156 L N 0.216 121.445 121.223 0.011 0.000 2.127 156 L HA -0.184 4.137 4.340 -0.031 0.000 0.211 156 L C 2.429 179.307 176.870 0.012 0.000 1.089 156 L CA 1.655 56.503 54.840 0.013 0.000 0.757 156 L CB -0.585 41.483 42.059 0.016 0.000 0.899 156 L HN 0.230 nan 8.230 nan 0.000 0.434 157 T N -0.733 113.828 114.554 0.012 0.000 2.708 157 T HA -0.256 4.075 4.350 -0.031 0.000 0.266 157 T C 1.926 176.631 174.700 0.009 0.000 1.037 157 T CA 1.531 63.638 62.100 0.011 0.000 1.146 157 T CB -0.095 68.780 68.868 0.011 0.000 0.865 157 T HN 0.270 nan 8.240 nan 0.000 0.435 158 K N 0.719 121.124 120.400 0.008 0.000 2.057 158 K HA 0.002 4.303 4.320 -0.031 0.000 0.207 158 K C 2.232 178.836 176.600 0.006 0.000 1.049 158 K CA 0.988 57.279 56.287 0.007 0.000 0.931 158 K CB -0.266 32.237 32.500 0.006 0.000 0.714 158 K HN 0.292 nan 8.250 nan 0.000 0.440 159 L N 0.930 122.157 121.223 0.007 0.000 2.083 159 L HA -0.180 4.142 4.340 -0.031 0.000 0.209 159 L C 2.371 179.246 176.870 0.007 0.000 1.083 159 L CA 0.918 55.762 54.840 0.007 0.000 0.752 159 L CB -0.362 41.702 42.059 0.009 0.000 0.899 159 L HN 0.230 nan 8.230 nan 0.000 0.433 160 L N -0.138 121.090 121.223 0.008 0.000 2.131 160 L HA -0.166 4.155 4.340 -0.031 0.000 0.210 160 L C 1.645 178.518 176.870 0.005 0.000 1.092 160 L CA 0.878 55.722 54.840 0.007 0.000 0.759 160 L CB -0.393 41.671 42.059 0.008 0.000 0.903 160 L HN 0.405 nan 8.230 nan 0.000 0.435 161 N N -0.739 117.964 118.700 0.005 0.000 2.322 161 N HA -0.027 4.694 4.740 -0.031 0.000 0.194 161 N C 0.266 175.778 175.510 0.003 0.000 1.126 161 N CA 0.172 53.224 53.050 0.004 0.000 0.845 161 N CB -0.117 38.372 38.487 0.004 0.000 0.976 161 N HN 0.286 nan 8.380 nan 0.000 0.475 162 D N 1.276 121.679 120.400 0.004 0.000 2.423 162 D HA -0.049 4.572 4.640 -0.031 0.000 0.238 162 D C 0.572 176.873 176.300 0.003 0.000 1.142 162 D CA 0.169 54.171 54.000 0.004 0.000 0.884 162 D CB 1.270 42.073 40.800 0.004 0.000 1.199 162 D HN 0.092 nan 8.370 nan 0.000 0.438 163 E N 0.954 121.156 120.200 0.002 0.000 2.208 163 E HA -0.054 4.277 4.350 -0.031 0.000 0.193 163 E C 0.153 176.754 176.600 0.002 0.000 0.988 163 E CA 0.388 56.789 56.400 0.002 0.000 0.828 163 E CB -0.007 29.694 29.700 0.002 0.000 0.763 163 E HN 0.338 nan 8.360 nan 0.000 0.478 164 D N 0.419 120.821 120.400 0.002 0.000 2.295 164 D HA 0.052 4.673 4.640 -0.031 0.000 0.248 164 D C 0.519 176.821 176.300 0.003 0.000 1.154 164 D CA -0.018 53.983 54.000 0.003 0.000 0.857 164 D CB 0.833 41.635 40.800 0.003 0.000 1.117 164 D HN -0.063 nan 8.370 nan 0.000 0.468 165 Q N 2.078 121.879 119.800 0.003 0.000 2.135 165 Q HA -0.121 4.200 4.340 -0.031 0.000 0.204 165 Q C 1.923 177.925 176.000 0.004 0.000 0.981 165 Q CA 1.039 56.844 55.803 0.003 0.000 0.856 165 Q CB 0.147 28.887 28.738 0.003 0.000 0.902 165 Q HN 0.489 nan 8.270 nan 0.000 0.425 166 V N 0.196 120.113 119.914 0.004 0.000 2.282 166 V HA -0.266 3.835 4.120 -0.031 0.000 0.249 166 V C 2.208 178.305 176.094 0.006 0.000 1.057 166 V CA 1.665 63.968 62.300 0.005 0.000 1.032 166 V CB -0.575 31.251 31.823 0.004 0.000 0.645 166 V HN 0.205 nan 8.190 nan 0.000 0.447 167 V N -0.553 119.365 119.914 0.006 0.000 2.427 167 V HA -0.187 3.914 4.120 -0.031 0.000 0.248 167 V C 2.376 178.475 176.094 0.008 0.000 1.051 167 V CA 1.614 63.918 62.300 0.006 0.000 1.048 167 V CB -0.322 31.505 31.823 0.005 0.000 0.666 167 V HN 0.405 nan 8.190 nan 0.000 0.456 168 V N 0.921 120.839 119.914 0.007 0.000 2.261 168 V HA -0.296 3.805 4.120 -0.031 0.000 0.246 168 V C 2.108 178.208 176.094 0.009 0.000 1.047 168 V CA 2.610 64.914 62.300 0.007 0.000 1.015 168 V CB -1.019 30.807 31.823 0.005 0.000 0.642 168 V HN 0.648 nan 8.190 nan 0.000 0.446 169 N N -0.006 118.699 118.700 0.009 0.000 2.104 169 N HA -0.251 4.471 4.740 -0.031 0.000 0.190 169 N C 1.928 177.448 175.510 0.017 0.000 1.024 169 N CA 1.392 54.449 53.050 0.012 0.000 0.853 169 N CB -0.219 38.274 38.487 0.011 0.000 1.008 169 N HN 0.460 nan 8.380 nan 0.000 0.424 170 K N 1.172 121.581 120.400 0.015 0.000 2.097 170 K HA -0.056 4.246 4.320 -0.031 0.000 0.206 170 K C 2.040 178.652 176.600 0.020 0.000 1.049 170 K CA 1.067 57.364 56.287 0.017 0.000 0.933 170 K CB -0.024 32.483 32.500 0.012 0.000 0.717 170 K HN 0.127 nan 8.250 nan 0.000 0.442 171 A N 1.037 123.868 122.820 0.018 0.000 1.898 171 A HA -0.035 4.266 4.320 -0.031 0.000 0.216 171 A C 2.321 179.922 177.584 0.027 0.000 1.181 171 A CA 1.584 53.633 52.037 0.020 0.000 0.620 171 A CB -0.736 18.273 19.000 0.015 0.000 0.819 171 A HN 0.452 nan 8.150 nan 0.000 0.442 172 A N -0.461 122.374 122.820 0.026 0.000 1.940 172 A HA -0.038 4.263 4.320 -0.031 0.000 0.219 172 A C 2.210 179.832 177.584 0.063 0.000 1.176 172 A CA 1.889 53.945 52.037 0.030 0.000 0.631 172 A CB -0.868 18.141 19.000 0.015 0.000 0.814 172 A HN 0.387 nan 8.150 nan 0.000 0.446 173 V N -0.858 119.093 119.914 0.062 0.000 2.358 173 V HA -0.253 3.848 4.120 -0.031 0.000 0.246 173 V C 2.538 178.674 176.094 0.071 0.000 1.047 173 V CA 2.271 64.620 62.300 0.082 0.000 1.035 173 V CB -0.590 31.265 31.823 0.053 0.000 0.658 173 V HN 0.660 nan 8.190 nan 0.000 0.452 174 M N -0.017 119.610 119.600 0.046 0.000 2.132 174 M HA -0.073 4.388 4.480 -0.031 0.000 0.263 174 M C 1.961 178.287 176.300 0.043 0.000 1.065 174 M CA 1.720 57.039 55.300 0.031 0.000 1.122 174 M CB -0.491 32.121 32.600 0.021 0.000 1.365 174 M HN 0.125 nan 8.290 nan 0.000 0.411 175 V N -0.278 119.670 119.914 0.057 0.000 2.255 175 V HA -0.350 3.752 4.120 -0.031 0.000 0.247 175 V C 2.501 178.661 176.094 0.110 0.000 1.051 175 V CA 2.434 64.773 62.300 0.064 0.000 1.018 175 V CB -1.326 30.528 31.823 0.052 0.000 0.641 175 V HN 0.646 nan 8.190 nan 0.000 0.445 176 H N -0.308 118.760 119.070 -0.003 0.000 2.319 176 H HA -0.278 4.257 4.556 -0.035 0.000 0.299 176 H C 2.512 177.842 175.328 0.002 0.000 1.092 176 H CA 2.043 58.085 56.048 -0.010 0.000 1.302 176 H CB 0.212 29.963 29.762 -0.019 0.000 1.373 176 H HN 0.520 nan 8.280 nan 0.000 0.497 177 Q N 0.585 120.377 119.800 -0.014 0.000 2.096 177 Q HA -0.148 4.173 4.340 -0.031 0.000 0.204 177 Q C 2.457 178.433 176.000 -0.040 0.000 0.982 177 Q CA 1.707 57.454 55.803 -0.093 0.000 0.850 177 Q CB -0.025 28.681 28.738 -0.054 0.000 0.901 177 Q HN 0.551 nan 8.270 nan 0.000 0.422 178 L N 0.665 121.890 121.223 0.003 0.000 2.141 178 L HA -0.131 4.190 4.340 -0.031 0.000 0.209 178 L C 2.639 179.521 176.870 0.019 0.000 1.094 178 L CA 1.166 56.010 54.840 0.006 0.000 0.763 178 L CB -0.493 41.576 42.059 0.016 0.000 0.908 178 L HN 0.351 nan 8.230 nan 0.000 0.437 179 S N -0.483 115.250 115.700 0.055 0.000 2.474 179 S HA -0.141 4.310 4.470 -0.031 0.000 0.235 179 S C 1.776 176.417 174.600 0.067 0.000 0.997 179 S CA 0.655 58.907 58.200 0.087 0.000 0.949 179 S CB -0.210 63.079 63.200 0.148 0.000 0.766 179 S HN 0.416 nan 8.310 nan 0.000 0.517 180 K N 0.587 120.999 120.400 0.020 0.000 2.365 180 K HA 0.183 4.484 4.320 -0.031 0.000 0.197 180 K C 0.693 177.283 176.600 -0.016 0.000 1.042 180 K CA 0.435 56.720 56.287 -0.004 0.000 0.987 180 K CB 0.097 32.564 32.500 -0.054 0.000 0.779 180 K HN 0.315 nan 8.250 nan 0.000 0.484 181 K N 1.369 121.754 120.400 -0.025 0.000 2.206 181 K HA 0.038 4.339 4.320 -0.031 0.000 0.264 181 K C 0.519 177.063 176.600 -0.093 0.000 0.967 181 K CA -0.173 56.084 56.287 -0.051 0.000 0.844 181 K CB 1.522 33.992 32.500 -0.049 0.000 1.099 181 K HN -0.052 nan 8.250 nan 0.000 0.441 182 E N 3.058 123.173 120.200 -0.142 0.000 2.033 182 E HA -0.295 4.036 4.350 -0.031 0.000 0.199 182 E C 1.471 177.740 176.600 -0.551 0.000 1.011 182 E CA 2.044 58.244 56.400 -0.333 0.000 0.815 182 E CB -0.009 29.523 29.700 -0.280 0.000 0.755 182 E HN 0.766 nan 8.360 nan 0.000 0.451 183 A N 0.588 123.217 122.820 -0.318 0.000 1.883 183 A HA -0.228 4.074 4.320 -0.031 0.000 0.217 183 A C 2.347 179.846 177.584 -0.141 0.000 1.186 183 A CA 2.490 54.391 52.037 -0.227 0.000 0.624 183 A CB -0.804 18.130 19.000 -0.111 0.000 0.822 183 A HN 0.473 nan 8.150 nan 0.000 0.444 184 S N -0.755 114.887 115.700 -0.096 0.000 2.461 184 S HA -0.073 4.378 4.470 -0.031 0.000 0.228 184 S C 1.915 176.513 174.600 -0.003 0.000 1.005 184 S CA 0.857 59.037 58.200 -0.034 0.000 0.942 184 S CB -0.311 62.877 63.200 -0.020 0.000 0.776 184 S HN 0.644 nan 8.310 nan 0.000 0.514 185 R N 1.168 121.653 120.500 -0.025 0.000 2.062 185 R HA -0.083 4.238 4.340 -0.031 0.000 0.231 185 R C 2.165 178.559 176.300 0.156 0.000 1.136 185 R CA 1.653 57.798 56.100 0.074 0.000 0.948 185 R CB -0.564 29.802 30.300 0.110 0.000 0.845 185 R HN 0.647 nan 8.270 nan 0.000 0.430 186 H N -0.544 118.507 119.070 -0.031 0.000 2.387 186 H HA -0.087 4.454 4.556 -0.026 0.000 0.299 186 H C 2.070 177.383 175.328 -0.025 0.000 1.099 186 H CA 0.751 56.759 56.048 -0.067 0.000 1.315 186 H CB 0.039 29.734 29.762 -0.112 0.000 1.380 186 H HN 0.429 nan 8.280 nan 0.000 0.513 187 A N 1.188 124.073 122.820 0.108 0.000 1.902 187 A HA -0.134 4.167 4.320 -0.031 0.000 0.217 187 A C 2.400 180.017 177.584 0.055 0.000 1.181 187 A CA 1.202 53.275 52.037 0.060 0.000 0.623 187 A CB -0.607 18.413 19.000 0.033 0.000 0.818 187 A HN 0.292 nan 8.150 nan 0.000 0.443 188 I N 0.292 120.900 120.570 0.064 0.000 2.179 188 I HA -0.305 3.846 4.170 -0.031 0.000 0.242 188 I C 2.768 178.923 176.117 0.064 0.000 1.088 188 I CA 1.903 63.239 61.300 0.060 0.000 1.357 188 I CB -0.375 37.666 38.000 0.068 0.000 1.051 188 I HN 0.557 nan 8.210 nan 0.000 0.409 189 M N -0.471 119.179 119.600 0.083 0.000 2.549 189 M HA -0.081 4.381 4.480 -0.031 0.000 0.260 189 M C 1.653 177.981 176.300 0.048 0.000 1.076 189 M CA 1.536 56.880 55.300 0.074 0.000 1.090 189 M CB -0.425 32.232 32.600 0.094 0.000 1.418 189 M HN -0.053 nan 8.290 nan 0.000 0.486 190 R N 0.903 121.427 120.500 0.041 0.000 2.317 190 R HA 0.246 4.567 4.340 -0.031 0.000 0.208 190 R C 0.314 176.629 176.300 0.026 0.000 0.914 190 R CA 0.157 56.273 56.100 0.026 0.000 1.060 190 R CB 0.266 30.580 30.300 0.022 0.000 1.015 190 R HN 0.359 nan 8.270 nan 0.000 0.498 191 S N 0.647 116.366 115.700 0.030 0.000 2.532 191 S HA 0.322 4.773 4.470 -0.031 0.000 0.318 191 S C -2.012 172.603 174.600 0.025 0.000 1.083 191 S CA -1.949 56.266 58.200 0.025 0.000 1.131 191 S CB 0.912 64.127 63.200 0.025 0.000 0.973 191 S HN -0.100 nan 8.310 nan 0.000 0.468 192 P HA -0.183 nan 4.420 nan 0.000 0.216 192 P C 1.359 178.670 177.300 0.018 0.000 1.157 192 P CA 1.385 64.498 63.100 0.021 0.000 0.880 192 P CB 0.143 31.854 31.700 0.018 0.000 0.791 193 Q N -1.789 118.020 119.800 0.015 0.000 2.124 193 Q HA -0.187 4.134 4.340 -0.031 0.000 0.202 193 Q C 2.149 178.157 176.000 0.014 0.000 0.977 193 Q CA 1.359 57.169 55.803 0.012 0.000 0.850 193 Q CB -0.553 28.191 28.738 0.010 0.000 0.901 193 Q HN 0.205 nan 8.270 nan 0.000 0.429 194 M N 0.355 119.965 119.600 0.018 0.000 2.064 194 M HA -0.132 4.330 4.480 -0.031 0.000 0.260 194 M C 2.006 178.319 176.300 0.021 0.000 1.073 194 M CA 1.575 56.886 55.300 0.020 0.000 1.124 194 M CB -0.506 32.109 32.600 0.025 0.000 1.326 194 M HN -0.016 nan 8.290 nan 0.000 0.410 195 V N -0.187 119.742 119.914 0.026 0.000 2.324 195 V HA -0.277 3.824 4.120 -0.031 0.000 0.250 195 V C 2.607 178.711 176.094 0.018 0.000 1.060 195 V CA 2.137 64.453 62.300 0.027 0.000 1.042 195 V CB -1.542 30.303 31.823 0.036 0.000 0.650 195 V HN 0.749 nan 8.190 nan 0.000 0.450 196 S N -0.055 115.653 115.700 0.014 0.000 2.382 196 S HA -0.179 4.273 4.470 -0.031 0.000 0.228 196 S C 2.074 176.676 174.600 0.004 0.000 1.027 196 S CA 1.635 59.839 58.200 0.006 0.000 0.991 196 S CB -0.294 62.909 63.200 0.004 0.000 0.823 196 S HN 0.628 nan 8.310 nan 0.000 0.469 197 A N 1.640 124.464 122.820 0.007 0.000 1.929 197 A HA 0.098 4.399 4.320 -0.031 0.000 0.216 197 A C 2.078 179.665 177.584 0.004 0.000 1.176 197 A CA 1.151 53.191 52.037 0.005 0.000 0.628 197 A CB -0.544 18.460 19.000 0.007 0.000 0.816 197 A HN 0.563 nan 8.150 nan 0.000 0.444 198 I N 0.067 120.641 120.570 0.006 0.000 2.142 198 I HA -0.188 3.963 4.170 -0.031 0.000 0.240 198 I C 2.538 178.654 176.117 -0.002 0.000 1.078 198 I CA 1.276 62.577 61.300 0.002 0.000 1.343 198 I CB -1.497 36.506 38.000 0.005 0.000 1.046 198 I HN 0.141 nan 8.210 nan 0.000 0.405 199 V N 1.161 121.076 119.914 0.002 0.000 2.287 199 V HA -0.287 3.814 4.120 -0.031 0.000 0.248 199 V C 2.798 178.891 176.094 -0.002 0.000 1.053 199 V CA 2.136 64.436 62.300 0.001 0.000 1.027 199 V CB -0.877 30.946 31.823 -0.000 0.000 0.646 199 V HN 0.415 nan 8.190 nan 0.000 0.447 200 R N -0.149 120.350 120.500 -0.003 0.000 2.073 200 R HA -0.178 4.143 4.340 -0.031 0.000 0.234 200 R C 2.354 178.653 176.300 -0.002 0.000 1.134 200 R CA 2.196 58.294 56.100 -0.003 0.000 0.952 200 R CB -0.537 29.761 30.300 -0.003 0.000 0.850 200 R HN 0.565 nan 8.270 nan 0.000 0.433 201 T N 1.436 115.989 114.554 -0.002 0.000 2.746 201 T HA -0.209 4.122 4.350 -0.031 0.000 0.267 201 T C 1.719 176.417 174.700 -0.004 0.000 1.039 201 T CA 1.682 63.780 62.100 -0.003 0.000 1.142 201 T CB -0.199 68.668 68.868 -0.003 0.000 0.866 201 T HN 0.330 nan 8.240 nan 0.000 0.444 202 M N 1.530 121.127 119.600 -0.006 0.000 2.080 202 M HA -0.183 4.278 4.480 -0.031 0.000 0.260 202 M C 2.307 178.608 176.300 0.002 0.000 1.068 202 M CA 1.762 57.059 55.300 -0.005 0.000 1.109 202 M CB -0.247 32.350 32.600 -0.006 0.000 1.342 202 M HN 0.310 nan 8.290 nan 0.000 0.405 203 Q N -1.173 118.628 119.800 0.003 0.000 2.415 203 Q HA 0.019 4.340 4.340 -0.031 0.000 0.206 203 Q C 0.331 176.333 176.000 0.002 0.000 0.946 203 Q CA 0.554 56.360 55.803 0.005 0.000 0.951 203 Q CB 0.034 28.775 28.738 0.004 0.000 1.026 203 Q HN 0.529 nan 8.270 nan 0.000 0.510 204 N N -0.232 118.469 118.700 0.001 0.000 2.325 204 N HA 0.014 4.736 4.740 -0.031 0.000 0.220 204 N C -0.069 175.441 175.510 0.000 0.000 1.176 204 N CA 0.367 53.417 53.050 0.000 0.000 0.861 204 N CB 0.745 39.231 38.487 -0.001 0.000 1.230 204 N HN 0.141 nan 8.380 nan 0.000 0.479 205 T N 0.886 115.440 114.554 -0.000 0.000 2.903 205 T HA 0.093 4.425 4.350 -0.031 0.000 0.314 205 T C 0.602 175.302 174.700 -0.000 0.000 1.078 205 T CA 0.381 62.481 62.100 -0.000 0.000 1.114 205 T CB 0.346 69.213 68.868 -0.001 0.000 0.987 205 T HN 0.070 nan 8.240 nan 0.000 0.548 206 N N 1.828 120.527 118.700 -0.000 0.000 2.200 206 N HA 0.181 4.902 4.740 -0.031 0.000 0.224 206 N C -0.855 174.654 175.510 -0.002 0.000 1.179 206 N CA -0.271 52.778 53.050 -0.001 0.000 0.877 206 N CB 0.563 39.049 38.487 -0.001 0.000 1.072 206 N HN 0.540 nan 8.380 nan 0.000 0.519 207 D N 0.912 121.312 120.400 -0.001 0.000 2.373 207 D HA 0.093 4.714 4.640 -0.031 0.000 0.227 207 D C 1.195 177.495 176.300 0.000 0.000 1.091 207 D CA -0.252 53.748 54.000 0.000 0.000 0.840 207 D CB 1.455 42.257 40.800 0.002 0.000 1.060 207 D HN -0.199 nan 8.370 nan 0.000 0.502 208 V N 4.124 124.037 119.914 -0.002 0.000 2.380 208 V HA -0.263 3.838 4.120 -0.031 0.000 0.251 208 V C 2.297 178.394 176.094 0.004 0.000 1.063 208 V CA 1.799 64.096 62.300 -0.004 0.000 1.055 208 V CB -0.402 31.414 31.823 -0.012 0.000 0.657 208 V HN 0.552 nan 8.190 nan 0.000 0.455 209 E N 0.038 120.242 120.200 0.008 0.000 2.106 209 E HA -0.150 4.182 4.350 -0.031 0.000 0.192 209 E C 2.249 178.861 176.600 0.019 0.000 0.984 209 E CA 1.732 58.143 56.400 0.020 0.000 0.806 209 E CB -0.357 29.356 29.700 0.021 0.000 0.750 209 E HN 0.599 nan 8.360 nan 0.000 0.458 210 T N -0.242 114.317 114.554 0.009 0.000 2.857 210 T HA -0.008 4.323 4.350 -0.031 0.000 0.266 210 T C 1.759 176.450 174.700 -0.014 0.000 1.048 210 T CA 1.107 63.207 62.100 0.000 0.000 1.139 210 T CB -0.296 68.573 68.868 0.001 0.000 0.874 210 T HN 0.295 nan 8.240 nan 0.000 0.455 211 A N 1.554 124.371 122.820 -0.006 0.000 1.972 211 A HA -0.062 4.239 4.320 -0.031 0.000 0.219 211 A C 2.268 179.848 177.584 -0.006 0.000 1.169 211 A CA 1.493 53.526 52.037 -0.005 0.000 0.635 211 A CB -0.472 18.531 19.000 0.005 0.000 0.810 211 A HN 0.399 nan 8.150 nan 0.000 0.446 212 R N -0.897 119.607 120.500 0.007 0.000 2.062 212 R HA -0.093 4.228 4.340 -0.031 0.000 0.226 212 R C 2.079 178.301 176.300 -0.130 0.000 1.125 212 R CA 1.737 57.865 56.100 0.047 0.000 0.966 212 R CB -0.576 29.778 30.300 0.091 0.000 0.861 212 R HN 0.512 nan 8.270 nan 0.000 0.433 213 C N 0.445 119.655 119.300 -0.150 0.000 2.440 213 C HA -0.063 4.378 4.460 -0.031 0.000 0.278 213 C C 2.864 177.584 174.990 -0.449 0.000 1.295 213 C CA 1.452 60.255 59.018 -0.359 0.000 1.738 213 C CB -0.824 26.906 27.740 -0.016 0.000 1.987 213 C HN 0.732 nan 8.230 nan 0.000 0.492 214 T N 0.111 114.533 114.554 -0.220 0.000 2.770 214 T HA -0.043 4.289 4.350 -0.031 0.000 0.263 214 T C 2.003 176.583 174.700 -0.200 0.000 1.039 214 T CA 1.512 63.516 62.100 -0.160 0.000 1.142 214 T CB -0.554 68.272 68.868 -0.071 0.000 0.868 214 T HN 0.468 nan 8.240 nan 0.000 0.435 215 A N 1.791 124.495 122.820 -0.194 0.000 1.933 215 A HA 0.270 4.571 4.320 -0.031 0.000 0.218 215 A C 2.693 179.993 177.584 -0.473 0.000 1.175 215 A CA 1.573 53.516 52.037 -0.156 0.000 0.628 215 A CB -1.555 17.463 19.000 0.030 0.000 0.814 215 A HN 0.620 nan 8.150 nan 0.000 0.444 216 G N -1.233 106.963 108.800 -1.007 0.000 2.422 216 G HA2 -0.103 3.838 3.960 -0.031 0.000 0.218 216 G HA3 -0.103 3.838 3.960 -0.031 0.000 0.218 216 G C 1.532 176.076 174.900 -0.593 0.000 1.140 216 G CA 1.576 45.705 45.100 -1.618 0.000 0.775 216 G HN 0.426 nan 8.290 nan 0.000 0.545 217 T N 1.448 115.747 114.554 -0.425 0.000 2.737 217 T HA -0.010 4.321 4.350 -0.031 0.000 0.265 217 T C 2.427 177.124 174.700 -0.005 0.000 1.038 217 T CA 0.812 62.860 62.100 -0.087 0.000 1.144 217 T CB -0.212 68.619 68.868 -0.061 0.000 0.866 217 T HN 0.145 nan 8.240 nan 0.000 0.434 218 L N 0.616 121.820 121.223 -0.031 0.000 2.083 218 L HA -0.151 4.170 4.340 -0.031 0.000 0.209 218 L C 2.698 179.609 176.870 0.067 0.000 1.083 218 L CA 1.541 56.398 54.840 0.029 0.000 0.752 218 L CB -0.871 41.204 42.059 0.027 0.000 0.899 218 L HN 0.465 nan 8.230 nan 0.000 0.433 219 H N 1.017 120.076 119.070 -0.018 0.000 2.352 219 H HA -0.183 4.356 4.556 -0.029 0.000 0.299 219 H C 1.827 177.269 175.328 0.190 0.000 1.097 219 H CA 2.046 58.145 56.048 0.086 0.000 1.311 219 H CB 0.112 29.943 29.762 0.116 0.000 1.377 219 H HN 0.325 nan 8.280 nan 0.000 0.504 220 N N 0.708 119.517 118.700 0.182 0.000 2.270 220 N HA -0.061 4.660 4.740 -0.031 0.000 0.181 220 N C 2.328 177.942 175.510 0.173 0.000 1.016 220 N CA 0.650 53.813 53.050 0.188 0.000 0.870 220 N CB -0.263 38.346 38.487 0.202 0.000 0.979 220 N HN 0.397 nan 8.380 nan 0.000 0.431 221 L N 0.629 121.932 121.223 0.134 0.000 2.291 221 L HA -0.024 4.297 4.340 -0.031 0.000 0.214 221 L C 1.873 178.787 176.870 0.074 0.000 1.120 221 L CA 0.751 55.681 54.840 0.150 0.000 0.799 221 L CB -0.496 41.636 42.059 0.123 0.000 0.925 221 L HN 0.177 nan 8.230 nan 0.000 0.446 222 S N -1.902 113.792 115.700 -0.010 0.000 2.603 222 S HA -0.132 4.319 4.470 -0.031 0.000 0.229 222 S C 1.254 175.697 174.600 -0.262 0.000 0.972 222 S CA 0.434 58.566 58.200 -0.114 0.000 0.935 222 S CB -0.553 62.558 63.200 -0.149 0.000 0.769 222 S HN 0.501 nan 8.310 nan 0.000 0.536 223 H N 0.434 119.308 119.070 -0.328 0.000 2.539 223 H HA 0.330 4.874 4.556 -0.019 0.000 0.269 223 H C 0.102 175.115 175.328 -0.524 0.000 0.980 223 H CA 0.362 56.139 56.048 -0.451 0.000 1.152 223 H CB 0.170 29.591 29.762 -0.569 0.000 1.407 223 H HN 0.522 nan 8.280 nan 0.000 0.564 224 H N -0.929 118.169 119.070 0.047 0.000 2.637 224 H HA 0.313 4.858 4.556 -0.018 0.000 0.363 224 H C 0.737 176.040 175.328 -0.042 0.000 1.131 224 H CA -0.600 55.438 56.048 -0.017 0.000 1.183 224 H CB 1.693 31.438 29.762 -0.028 0.000 1.637 224 H HN 0.080 nan 8.280 nan 0.000 0.531 225 R N 0.791 121.324 120.500 0.055 0.000 2.103 225 R HA -0.146 4.175 4.340 -0.031 0.000 0.242 225 R C 1.469 177.781 176.300 0.020 0.000 1.142 225 R CA 1.763 57.866 56.100 0.005 0.000 0.960 225 R CB 0.100 30.387 30.300 -0.023 0.000 0.858 225 R HN 0.691 nan 8.270 nan 0.000 0.439 226 E N -0.685 119.528 120.200 0.022 0.000 2.150 226 E HA -0.111 4.220 4.350 -0.031 0.000 0.193 226 E C 2.056 178.689 176.600 0.055 0.000 0.985 226 E CA 0.975 57.385 56.400 0.018 0.000 0.814 226 E CB -0.083 29.603 29.700 -0.024 0.000 0.752 226 E HN 0.520 nan 8.360 nan 0.000 0.466 227 G N 1.289 110.147 108.800 0.096 0.000 2.394 227 G HA2 -0.203 3.738 3.960 -0.031 0.000 0.214 227 G HA3 -0.203 3.738 3.960 -0.031 0.000 0.214 227 G C 1.583 176.533 174.900 0.083 0.000 1.176 227 G CA 0.222 45.388 45.100 0.109 0.000 0.786 227 G HN 0.069 nan 8.290 nan 0.000 0.533 228 L N -0.234 121.027 121.223 0.063 0.000 2.042 228 L HA -0.082 4.239 4.340 -0.031 0.000 0.210 228 L C 2.706 179.630 176.870 0.090 0.000 1.076 228 L CA 0.623 55.498 54.840 0.059 0.000 0.749 228 L CB -0.360 41.714 42.059 0.026 0.000 0.893 228 L HN 0.233 nan 8.230 nan 0.000 0.432 229 L N -0.055 121.209 121.223 0.069 0.000 2.056 229 L HA -0.119 4.202 4.340 -0.031 0.000 0.207 229 L C 2.616 179.576 176.870 0.150 0.000 1.078 229 L CA 2.013 56.911 54.840 0.096 0.000 0.749 229 L CB -0.807 41.281 42.059 0.049 0.000 0.901 229 L HN 0.140 nan 8.230 nan 0.000 0.433 230 A N -0.115 122.768 122.820 0.104 0.000 1.883 230 A HA -0.206 4.095 4.320 -0.031 0.000 0.217 230 A C 2.281 179.923 177.584 0.095 0.000 1.186 230 A CA 2.199 54.290 52.037 0.090 0.000 0.624 230 A CB -0.926 18.116 19.000 0.069 0.000 0.822 230 A HN 0.507 nan 8.150 nan 0.000 0.444 231 I N -1.924 118.709 120.570 0.105 0.000 2.163 231 I HA -0.262 3.889 4.170 -0.031 0.000 0.243 231 I C 2.379 178.561 176.117 0.109 0.000 1.085 231 I CA 1.817 63.172 61.300 0.093 0.000 1.347 231 I CB -0.375 37.683 38.000 0.096 0.000 1.044 231 I HN 0.467 nan 8.210 nan 0.000 0.408 232 F N 1.905 121.864 119.950 0.014 0.000 2.134 232 F HA -0.223 4.285 4.527 -0.033 0.000 0.299 232 F C 2.420 178.226 175.800 0.010 0.000 1.097 232 F CA 1.731 59.737 58.000 0.011 0.000 1.264 232 F CB -0.128 38.877 39.000 0.009 0.000 1.001 232 F HN -0.156 nan 8.300 nan 0.000 0.479 233 K N -0.517 119.936 120.400 0.089 0.000 2.288 233 K HA -0.003 4.298 4.320 -0.031 0.000 0.201 233 K C 1.462 178.025 176.600 -0.062 0.000 1.048 233 K CA 1.089 57.371 56.287 -0.009 0.000 0.956 233 K CB -0.124 32.429 32.500 0.088 0.000 0.746 233 K HN 0.124 nan 8.250 nan 0.000 0.461 234 S N 0.251 115.929 115.700 -0.037 0.000 2.679 234 S HA 0.132 4.583 4.470 -0.031 0.000 0.233 234 S C 0.801 175.367 174.600 -0.058 0.000 0.951 234 S CA 0.356 58.536 58.200 -0.034 0.000 0.973 234 S CB 0.600 63.799 63.200 -0.002 0.000 0.778 234 S HN 0.556 nan 8.310 nan 0.000 0.477 235 G N 1.219 109.951 108.800 -0.113 0.000 2.160 235 G HA2 -0.265 3.676 3.960 -0.031 0.000 0.251 235 G HA3 -0.265 3.676 3.960 -0.031 0.000 0.251 235 G C 0.874 175.730 174.900 -0.073 0.000 1.008 235 G CA 0.192 45.227 45.100 -0.109 0.000 0.724 235 G HN 0.622 nan 8.290 nan 0.000 0.514 236 G N 0.382 109.146 108.800 -0.060 0.000 2.446 236 G HA2 -0.092 3.849 3.960 -0.031 0.000 0.217 236 G HA3 -0.092 3.849 3.960 -0.031 0.000 0.217 236 G C 1.762 176.662 174.900 -0.000 0.000 1.168 236 G CA 1.383 46.477 45.100 -0.010 0.000 0.771 236 G HN 0.473 nan 8.290 nan 0.000 0.551 237 I N 2.086 122.646 120.570 -0.016 0.000 2.091 237 I HA -0.127 4.024 4.170 -0.031 0.000 0.239 237 I C 0.158 176.278 176.117 0.004 0.000 1.061 237 I CA 1.431 62.737 61.300 0.010 0.000 1.317 237 I CB -2.132 35.869 38.000 0.001 0.000 1.031 237 I HN 0.127 nan 8.210 nan 0.000 0.401 238 P HA -0.125 nan 4.420 nan 0.000 0.215 238 P C 1.736 179.038 177.300 0.003 0.000 1.153 238 P CA 2.136 65.229 63.100 -0.011 0.000 0.853 238 P CB -0.025 31.658 31.700 -0.028 0.000 0.788 239 A N -0.734 122.087 122.820 0.001 0.000 1.877 239 A HA -0.173 4.128 4.320 -0.031 0.000 0.216 239 A C 2.216 179.818 177.584 0.029 0.000 1.186 239 A CA 1.510 53.554 52.037 0.011 0.000 0.620 239 A CB -1.674 17.330 19.000 0.007 0.000 0.822 239 A HN 0.106 nan 8.150 nan 0.000 0.443 240 L N -0.563 120.684 121.223 0.039 0.000 2.083 240 L HA -0.154 4.167 4.340 -0.031 0.000 0.209 240 L C 2.505 179.415 176.870 0.067 0.000 1.083 240 L CA 0.951 55.829 54.840 0.063 0.000 0.752 240 L CB -0.495 41.610 42.059 0.076 0.000 0.899 240 L HN 0.243 nan 8.230 nan 0.000 0.433 241 V N 0.132 120.078 119.914 0.053 0.000 2.407 241 V HA -0.318 3.783 4.120 -0.031 0.000 0.248 241 V C 2.571 178.694 176.094 0.049 0.000 1.055 241 V CA 1.945 64.276 62.300 0.052 0.000 1.049 241 V CB -0.539 31.306 31.823 0.038 0.000 0.662 241 V HN 0.465 nan 8.190 nan 0.000 0.455 242 K N -0.324 120.098 120.400 0.038 0.000 2.057 242 K HA -0.188 4.114 4.320 -0.031 0.000 0.207 242 K C 2.124 178.749 176.600 0.041 0.000 1.049 242 K CA 1.496 57.802 56.287 0.033 0.000 0.931 242 K CB -0.130 32.383 32.500 0.022 0.000 0.714 242 K HN 0.235 nan 8.250 nan 0.000 0.440 243 M N 1.083 120.713 119.600 0.049 0.000 2.446 243 M HA -0.104 4.357 4.480 -0.031 0.000 0.263 243 M C 1.822 178.165 176.300 0.072 0.000 1.066 243 M CA 1.114 56.448 55.300 0.057 0.000 1.087 243 M CB -0.737 31.905 32.600 0.070 0.000 1.406 243 M HN 0.208 nan 8.290 nan 0.000 0.459 244 L N -0.710 120.565 121.223 0.087 0.000 2.450 244 L HA -0.089 4.233 4.340 -0.031 0.000 0.224 244 L C 2.065 178.986 176.870 0.086 0.000 1.149 244 L CA 0.670 55.578 54.840 0.114 0.000 0.816 244 L CB -0.928 41.203 42.059 0.119 0.000 0.932 244 L HN 0.378 nan 8.230 nan 0.000 0.449 245 G N -1.318 107.515 108.800 0.055 0.000 3.088 245 G HA2 -0.063 3.878 3.960 -0.031 0.000 0.217 245 G HA3 -0.063 3.878 3.960 -0.031 0.000 0.217 245 G C 0.680 175.590 174.900 0.016 0.000 1.159 245 G CA -0.085 45.037 45.100 0.036 0.000 0.760 245 G HN 0.219 nan 8.290 nan 0.000 0.550 246 S N 1.397 117.105 115.700 0.014 0.000 2.560 246 S HA 0.232 4.683 4.470 -0.031 0.000 0.284 246 S C -0.500 174.075 174.600 -0.042 0.000 1.327 246 S CA -0.769 57.424 58.200 -0.012 0.000 1.055 246 S CB 1.411 64.605 63.200 -0.010 0.000 0.868 246 S HN 0.152 nan 8.310 nan 0.000 0.506 247 P HA 0.133 nan 4.420 nan 0.000 0.255 247 P C -0.392 176.844 177.300 -0.106 0.000 1.248 247 P CA 0.118 63.178 63.100 -0.068 0.000 0.807 247 P CB 0.047 31.719 31.700 -0.048 0.000 1.150 248 V N 1.947 121.792 119.914 -0.115 0.000 2.383 248 V HA 0.107 4.208 4.120 -0.031 0.000 0.275 248 V C 1.372 177.302 176.094 -0.273 0.000 1.036 248 V CA -0.105 62.099 62.300 -0.161 0.000 0.889 248 V CB 1.086 32.843 31.823 -0.111 0.000 0.985 248 V HN -0.131 nan 8.190 nan 0.000 0.459 249 D N 2.202 122.358 120.400 -0.406 0.000 2.123 249 D HA -0.152 4.469 4.640 -0.031 0.000 0.196 249 D C 2.198 177.913 176.300 -0.976 0.000 0.992 249 D CA 1.880 55.406 54.000 -0.790 0.000 0.833 249 D CB 0.035 40.330 40.800 -0.842 0.000 0.954 249 D HN 0.611 nan 8.370 nan 0.000 0.455 250 S N -0.100 115.229 115.700 -0.618 0.000 2.353 250 S HA -0.156 4.296 4.470 -0.031 0.000 0.222 250 S C 2.183 176.564 174.600 -0.365 0.000 1.035 250 S CA 1.435 59.316 58.200 -0.531 0.000 1.025 250 S CB -0.411 62.617 63.200 -0.286 0.000 0.902 250 S HN 0.064 nan 8.310 nan 0.000 0.440 251 V N 2.003 121.838 119.914 -0.131 0.000 2.287 251 V HA -0.132 3.969 4.120 -0.031 0.000 0.248 251 V C 2.489 178.623 176.094 0.067 0.000 1.053 251 V CA 1.891 64.226 62.300 0.059 0.000 1.027 251 V CB -0.824 31.016 31.823 0.027 0.000 0.646 251 V HN 0.522 nan 8.190 nan 0.000 0.447 252 L N -0.597 120.602 121.223 -0.040 0.000 2.042 252 L HA -0.133 4.189 4.340 -0.031 0.000 0.210 252 L C 2.217 179.293 176.870 0.343 0.000 1.076 252 L CA 2.115 57.008 54.840 0.089 0.000 0.749 252 L CB -0.774 41.240 42.059 -0.075 0.000 0.893 252 L HN 0.218 nan 8.230 nan 0.000 0.432 253 F N -1.148 118.783 119.950 -0.032 0.000 2.146 253 F HA -0.168 4.339 4.527 -0.034 0.000 0.298 253 F C 2.464 178.303 175.800 0.066 0.000 1.096 253 F CA 0.838 58.847 58.000 0.016 0.000 1.275 253 F CB -1.505 37.401 39.000 -0.157 0.000 1.008 253 F HN 0.143 nan 8.300 nan 0.000 0.480 254 Y N -0.035 120.404 120.300 0.231 0.000 2.145 254 Y HA -0.222 4.309 4.550 -0.031 0.000 0.286 254 Y C 2.621 178.649 175.900 0.214 0.000 1.145 254 Y CA 0.917 59.113 58.100 0.160 0.000 1.148 254 Y CB -0.589 37.910 38.460 0.065 0.000 0.981 254 Y HN 0.017 nan 8.280 nan 0.000 0.507 255 A N 0.076 123.109 122.820 0.355 0.000 1.865 255 A HA -0.241 4.060 4.320 -0.031 0.000 0.217 255 A C 2.111 179.832 177.584 0.229 0.000 1.191 255 A CA 1.937 54.124 52.037 0.250 0.000 0.623 255 A CB -0.996 18.123 19.000 0.199 0.000 0.826 255 A HN 0.460 nan 8.150 nan 0.000 0.444 256 I N -0.302 120.423 120.570 0.258 0.000 2.394 256 I HA -0.139 4.013 4.170 -0.031 0.000 0.251 256 I C 2.316 178.526 176.117 0.156 0.000 1.136 256 I CA 2.118 63.524 61.300 0.176 0.000 1.425 256 I CB -0.452 37.635 38.000 0.146 0.000 1.079 256 I HN 0.301 nan 8.210 nan 0.000 0.425 257 T N -0.307 114.381 114.554 0.224 0.000 2.777 257 T HA -0.128 4.204 4.350 -0.031 0.000 0.266 257 T C 1.785 176.608 174.700 0.204 0.000 1.040 257 T CA 1.996 64.239 62.100 0.238 0.000 1.141 257 T CB -0.421 68.671 68.868 0.374 0.000 0.868 257 T HN 0.373 nan 8.240 nan 0.000 0.444 258 T N 2.576 117.261 114.554 0.217 0.000 2.708 258 T HA 0.035 4.367 4.350 -0.031 0.000 0.266 258 T C 2.003 176.761 174.700 0.098 0.000 1.037 258 T CA 0.899 63.077 62.100 0.129 0.000 1.146 258 T CB -0.491 68.469 68.868 0.152 0.000 0.865 258 T HN 0.219 nan 8.240 nan 0.000 0.435 259 L N 0.077 121.372 121.223 0.120 0.000 2.083 259 L HA -0.148 4.174 4.340 -0.031 0.000 0.209 259 L C 2.650 179.572 176.870 0.087 0.000 1.083 259 L CA 1.482 56.380 54.840 0.096 0.000 0.752 259 L CB -0.635 41.480 42.059 0.095 0.000 0.899 259 L HN 0.472 nan 8.230 nan 0.000 0.433 260 H N 0.237 119.301 119.070 -0.011 0.000 2.353 260 H HA -0.158 4.379 4.556 -0.032 0.000 0.300 260 H C 1.936 177.216 175.328 -0.080 0.000 1.090 260 H CA 1.632 57.647 56.048 -0.055 0.000 1.327 260 H CB 0.331 30.058 29.762 -0.057 0.000 1.383 260 H HN 0.344 nan 8.280 nan 0.000 0.508 261 N N 0.770 119.411 118.700 -0.099 0.000 2.166 261 N HA -0.118 4.603 4.740 -0.031 0.000 0.186 261 N C 2.301 177.746 175.510 -0.108 0.000 1.019 261 N CA 0.693 53.661 53.050 -0.137 0.000 0.856 261 N CB -0.343 38.097 38.487 -0.077 0.000 0.993 261 N HN 0.378 nan 8.380 nan 0.000 0.426 262 L N 0.433 121.624 121.223 -0.054 0.000 2.027 262 L HA -0.074 4.247 4.340 -0.031 0.000 0.206 262 L C 2.152 178.967 176.870 -0.090 0.000 1.074 262 L CA 0.765 55.589 54.840 -0.027 0.000 0.745 262 L CB -0.401 41.688 42.059 0.050 0.000 0.898 262 L HN 0.111 nan 8.230 nan 0.000 0.433 263 L N -0.694 120.463 121.223 -0.109 0.000 2.131 263 L HA -0.227 4.094 4.340 -0.031 0.000 0.210 263 L C 2.409 179.134 176.870 -0.241 0.000 1.092 263 L CA 1.082 55.845 54.840 -0.128 0.000 0.759 263 L CB -0.360 41.650 42.059 -0.082 0.000 0.903 263 L HN 0.295 nan 8.230 nan 0.000 0.435 264 L N -1.422 119.541 121.223 -0.433 0.000 2.131 264 L HA -0.141 4.180 4.340 -0.031 0.000 0.206 264 L C 1.667 178.120 176.870 -0.695 0.000 1.087 264 L CA 1.201 55.632 54.840 -0.682 0.000 0.767 264 L CB -0.211 41.175 42.059 -1.120 0.000 0.917 264 L HN 0.379 nan 8.230 nan 0.000 0.441 265 H N -3.493 115.491 119.070 -0.144 0.000 3.233 265 H HA 0.174 4.715 4.556 -0.024 0.000 0.263 265 H C 0.031 175.283 175.328 -0.126 0.000 1.168 265 H CA -0.332 55.644 56.048 -0.120 0.000 1.159 265 H CB 0.718 30.413 29.762 -0.112 0.000 1.593 265 H HN 0.007 nan 8.280 nan 0.000 0.580 266 Q N 2.365 122.122 119.800 -0.072 0.000 2.368 266 Q HA 0.167 4.488 4.340 -0.031 0.000 0.263 266 Q C -0.828 175.025 176.000 -0.246 0.000 1.009 266 Q CA -0.503 55.200 55.803 -0.166 0.000 0.818 266 Q CB 0.741 29.371 28.738 -0.180 0.000 1.239 266 Q HN 0.259 nan 8.270 nan 0.000 0.464 267 E N 2.415 122.461 120.200 -0.255 0.000 2.415 267 E HA 0.280 4.612 4.350 -0.031 0.000 0.263 267 E C 0.441 176.820 176.600 -0.369 0.000 0.995 267 E CA 0.870 57.131 56.400 -0.231 0.000 0.915 267 E CB 0.526 30.127 29.700 -0.166 0.000 0.951 267 E HN 1.000 nan 8.360 nan 0.000 0.449 268 G N 2.441 111.123 108.800 -0.198 0.000 2.194 268 G HA2 -0.365 3.577 3.960 -0.031 0.000 0.236 268 G HA3 -0.365 3.577 3.960 -0.031 0.000 0.236 268 G C 1.021 175.977 174.900 0.093 0.000 0.987 268 G CA 0.388 45.439 45.100 -0.081 0.000 0.635 268 G HN 0.638 nan 8.290 nan 0.000 0.520 269 A N 0.469 123.280 122.820 -0.016 0.000 1.898 269 A HA 0.174 4.475 4.320 -0.031 0.000 0.216 269 A C 2.164 179.814 177.584 0.110 0.000 1.181 269 A CA 2.226 54.353 52.037 0.150 0.000 0.620 269 A CB -0.424 18.604 19.000 0.047 0.000 0.819 269 A HN 0.516 nan 8.150 nan 0.000 0.442 270 K N -0.732 119.693 120.400 0.043 0.000 2.020 270 K HA -0.191 4.110 4.320 -0.031 0.000 0.212 270 K C 2.107 178.737 176.600 0.049 0.000 1.050 270 K CA 2.028 58.334 56.287 0.033 0.000 0.929 270 K CB -0.369 32.138 32.500 0.012 0.000 0.714 270 K HN 0.497 nan 8.250 nan 0.000 0.443 271 M N 0.243 119.879 119.600 0.061 0.000 2.117 271 M HA -0.166 4.296 4.480 -0.031 0.000 0.262 271 M C 2.457 178.798 176.300 0.068 0.000 1.065 271 M CA 1.607 56.942 55.300 0.059 0.000 1.114 271 M CB -0.363 32.275 32.600 0.064 0.000 1.361 271 M HN 0.263 nan 8.290 nan 0.000 0.408 272 A N -0.184 122.704 122.820 0.112 0.000 1.877 272 A HA -0.114 4.187 4.320 -0.031 0.000 0.216 272 A C 2.234 179.850 177.584 0.054 0.000 1.186 272 A CA 1.699 53.786 52.037 0.085 0.000 0.620 272 A CB -1.017 18.066 19.000 0.138 0.000 0.822 272 A HN 0.295 nan 8.150 nan 0.000 0.443 273 V N -0.036 119.919 119.914 0.068 0.000 2.295 273 V HA -0.283 3.818 4.120 -0.031 0.000 0.246 273 V C 2.653 178.766 176.094 0.032 0.000 1.049 273 V CA 2.297 64.626 62.300 0.048 0.000 1.024 273 V CB -0.833 31.019 31.823 0.048 0.000 0.648 273 V HN 0.534 nan 8.190 nan 0.000 0.447 274 R N -0.439 120.079 120.500 0.030 0.000 2.094 274 R HA -0.193 4.128 4.340 -0.031 0.000 0.239 274 R C 2.385 178.695 176.300 0.017 0.000 1.137 274 R CA 1.980 58.092 56.100 0.020 0.000 0.943 274 R CB -0.658 29.652 30.300 0.018 0.000 0.850 274 R HN 0.432 nan 8.270 nan 0.000 0.433 275 L N 0.478 121.712 121.223 0.018 0.000 2.043 275 L HA -0.183 4.138 4.340 -0.031 0.000 0.212 275 L C 2.124 178.999 176.870 0.007 0.000 1.075 275 L CA 1.673 56.519 54.840 0.011 0.000 0.752 275 L CB -0.330 41.735 42.059 0.009 0.000 0.891 275 L HN 0.248 nan 8.230 nan 0.000 0.432 276 A N -0.670 122.155 122.820 0.009 0.000 2.239 276 A HA 0.164 4.465 4.320 -0.031 0.000 0.209 276 A C 1.500 179.091 177.584 0.012 0.000 1.171 276 A CA 0.764 52.805 52.037 0.007 0.000 0.768 276 A CB -0.805 18.199 19.000 0.007 0.000 0.790 276 A HN 0.773 nan 8.150 nan 0.000 0.478 277 G N -2.051 106.757 108.800 0.013 0.000 2.182 277 G HA2 -0.135 3.806 3.960 -0.031 0.000 0.248 277 G HA3 -0.135 3.806 3.960 -0.031 0.000 0.248 277 G C 1.066 175.978 174.900 0.020 0.000 1.042 277 G CA 0.508 45.617 45.100 0.015 0.000 0.775 277 G HN 1.213 nan 8.290 nan 0.000 0.501 278 G N -0.173 108.641 108.800 0.022 0.000 2.422 278 G HA2 0.067 4.008 3.960 -0.031 0.000 0.218 278 G HA3 0.067 4.008 3.960 -0.031 0.000 0.218 278 G C 1.814 176.726 174.900 0.021 0.000 1.140 278 G CA 1.145 46.261 45.100 0.027 0.000 0.775 278 G HN 0.596 nan 8.290 nan 0.000 0.545 279 L N -0.212 121.020 121.223 0.015 0.000 2.012 279 L HA -0.178 4.143 4.340 -0.031 0.000 0.210 279 L C 3.205 180.082 176.870 0.011 0.000 1.073 279 L CA 1.423 56.268 54.840 0.009 0.000 0.748 279 L CB -0.411 41.651 42.059 0.006 0.000 0.891 279 L HN 0.203 nan 8.230 nan 0.000 0.431 280 Q N 0.031 119.839 119.800 0.015 0.000 2.061 280 Q HA -0.199 4.122 4.340 -0.031 0.000 0.204 280 Q C 2.171 178.187 176.000 0.026 0.000 0.984 280 Q CA 1.542 57.356 55.803 0.018 0.000 0.846 280 Q CB -0.161 28.587 28.738 0.017 0.000 0.902 280 Q HN 0.369 nan 8.270 nan 0.000 0.421 281 K N -0.082 120.337 120.400 0.032 0.000 2.057 281 K HA -0.053 4.248 4.320 -0.031 0.000 0.206 281 K C 2.128 178.760 176.600 0.055 0.000 1.050 281 K CA 1.334 57.649 56.287 0.046 0.000 0.935 281 K CB -0.171 32.361 32.500 0.052 0.000 0.715 281 K HN 0.261 nan 8.250 nan 0.000 0.439 282 M N 0.577 120.198 119.600 0.036 0.000 2.117 282 M HA -0.163 4.299 4.480 -0.031 0.000 0.262 282 M C 2.269 178.576 176.300 0.012 0.000 1.065 282 M CA 1.315 56.623 55.300 0.015 0.000 1.114 282 M CB -0.295 32.293 32.600 -0.020 0.000 1.361 282 M HN -0.081 nan 8.290 nan 0.000 0.408 283 V N 0.326 120.248 119.914 0.013 0.000 2.358 283 V HA -0.226 3.875 4.120 -0.031 0.000 0.246 283 V C 2.580 178.695 176.094 0.036 0.000 1.047 283 V CA 1.938 64.248 62.300 0.016 0.000 1.035 283 V CB -1.079 30.752 31.823 0.013 0.000 0.658 283 V HN 0.526 nan 8.190 nan 0.000 0.452 284 A N -0.592 122.255 122.820 0.045 0.000 2.019 284 A HA -0.086 4.215 4.320 -0.031 0.000 0.219 284 A C 2.073 179.706 177.584 0.083 0.000 1.164 284 A CA 1.343 53.414 52.037 0.056 0.000 0.644 284 A CB -0.452 18.579 19.000 0.051 0.000 0.805 284 A HN 0.536 nan 8.150 nan 0.000 0.449 285 L N -0.440 120.850 121.223 0.111 0.000 2.599 285 L HA 0.072 4.393 4.340 -0.031 0.000 0.230 285 L C 1.596 178.587 176.870 0.202 0.000 1.141 285 L CA -0.013 54.946 54.840 0.197 0.000 0.877 285 L CB -0.182 42.066 42.059 0.315 0.000 1.009 285 L HN 0.359 nan 8.230 nan 0.000 0.447 286 L N 0.191 121.480 121.223 0.110 0.000 2.549 286 L HA -0.148 4.173 4.340 -0.031 0.000 0.229 286 L C 1.786 178.729 176.870 0.121 0.000 1.158 286 L CA 1.062 55.956 54.840 0.090 0.000 0.842 286 L CB -0.619 41.470 42.059 0.049 0.000 0.952 286 L HN 0.582 nan 8.230 nan 0.000 0.452 287 N N -1.495 117.278 118.700 0.122 0.000 2.336 287 N HA -0.008 4.713 4.740 -0.031 0.000 0.189 287 N C 0.542 176.130 175.510 0.130 0.000 1.113 287 N CA -0.331 52.789 53.050 0.117 0.000 0.858 287 N CB 0.353 38.890 38.487 0.084 0.000 0.970 287 N HN 0.068 nan 8.380 nan 0.000 0.471 288 K N 1.001 121.497 120.400 0.161 0.000 2.149 288 K HA 0.058 4.359 4.320 -0.031 0.000 0.245 288 K C 1.147 177.840 176.600 0.154 0.000 1.024 288 K CA 0.289 56.660 56.287 0.140 0.000 0.899 288 K CB 1.101 33.708 32.500 0.178 0.000 1.038 288 K HN 0.231 nan 8.250 nan 0.000 0.496 289 T N -3.362 111.263 114.554 0.119 0.000 3.040 289 T HA 0.030 4.361 4.350 -0.031 0.000 0.266 289 T C 0.509 175.248 174.700 0.066 0.000 1.005 289 T CA -0.348 61.838 62.100 0.144 0.000 0.906 289 T CB 0.028 68.990 68.868 0.157 0.000 1.082 289 T HN 0.372 nan 8.240 nan 0.000 0.531 290 N N 2.853 121.588 118.700 0.060 0.000 2.402 290 N HA 0.073 4.794 4.740 -0.031 0.000 0.252 290 N C 1.686 177.151 175.510 -0.075 0.000 1.118 290 N CA 0.156 53.215 53.050 0.014 0.000 0.945 290 N CB 1.740 40.277 38.487 0.083 0.000 1.147 290 N HN 0.250 nan 8.380 nan 0.000 0.495 291 V N 2.977 122.757 119.914 -0.224 0.000 2.469 291 V HA -0.210 3.891 4.120 -0.031 0.000 0.251 291 V C 1.930 177.880 176.094 -0.239 0.000 1.064 291 V CA 1.411 63.509 62.300 -0.337 0.000 1.066 291 V CB -0.486 31.080 31.823 -0.428 0.000 0.667 291 V HN 0.509 nan 8.190 nan 0.000 0.461 292 K N -0.168 120.064 120.400 -0.279 0.000 2.057 292 K HA -0.007 4.295 4.320 -0.031 0.000 0.206 292 K C 1.981 178.474 176.600 -0.178 0.000 1.050 292 K CA 1.698 57.880 56.287 -0.174 0.000 0.935 292 K CB -0.420 31.957 32.500 -0.204 0.000 0.715 292 K HN 0.551 nan 8.250 nan 0.000 0.439 293 F N 1.941 121.658 119.950 -0.388 0.000 2.102 293 F HA -0.157 4.350 4.527 -0.033 0.000 0.298 293 F C 1.658 177.317 175.800 -0.236 0.000 1.105 293 F CA 1.347 59.099 58.000 -0.415 0.000 1.239 293 F CB -0.233 38.504 39.000 -0.439 0.000 0.991 293 F HN -0.123 nan 8.300 nan 0.000 0.474 294 L N -0.008 121.078 121.223 -0.227 0.000 2.131 294 L HA -0.194 4.127 4.340 -0.031 0.000 0.210 294 L C 2.788 179.485 176.870 -0.288 0.000 1.092 294 L CA 1.068 55.737 54.840 -0.285 0.000 0.759 294 L CB -1.226 40.720 42.059 -0.189 0.000 0.903 294 L HN 0.287 nan 8.230 nan 0.000 0.435 295 A N 0.348 123.048 122.820 -0.201 0.000 1.898 295 A HA -0.158 4.144 4.320 -0.031 0.000 0.216 295 A C 2.218 179.637 177.584 -0.275 0.000 1.181 295 A CA 1.434 53.380 52.037 -0.150 0.000 0.620 295 A CB -0.560 18.449 19.000 0.015 0.000 0.819 295 A HN 0.338 nan 8.150 nan 0.000 0.442 296 I N -0.505 119.842 120.570 -0.373 0.000 2.252 296 I HA -0.203 3.948 4.170 -0.031 0.000 0.245 296 I C 2.566 178.362 176.117 -0.536 0.000 1.102 296 I CA 1.680 62.651 61.300 -0.549 0.000 1.385 296 I CB -0.609 37.088 38.000 -0.505 0.000 1.064 296 I HN 0.261 nan 8.210 nan 0.000 0.414 297 T N 0.130 114.353 114.554 -0.551 0.000 2.708 297 T HA -0.182 4.150 4.350 -0.031 0.000 0.266 297 T C 1.968 176.493 174.700 -0.291 0.000 1.037 297 T CA 2.200 64.024 62.100 -0.460 0.000 1.146 297 T CB -0.600 67.898 68.868 -0.617 0.000 0.865 297 T HN 0.543 nan 8.240 nan 0.000 0.435 298 T N 0.392 114.784 114.554 -0.270 0.000 2.833 298 T HA -0.144 4.188 4.350 -0.031 0.000 0.269 298 T C 1.700 176.282 174.700 -0.198 0.000 1.054 298 T CA 1.580 63.562 62.100 -0.196 0.000 1.135 298 T CB -0.502 68.262 68.868 -0.174 0.000 0.869 298 T HN 0.263 nan 8.240 nan 0.000 0.466 299 D N 0.324 120.579 120.400 -0.242 0.000 2.144 299 D HA -0.039 4.582 4.640 -0.031 0.000 0.200 299 D C 2.087 178.329 176.300 -0.096 0.000 0.978 299 D CA 0.696 54.577 54.000 -0.199 0.000 0.833 299 D CB -0.613 40.060 40.800 -0.213 0.000 0.961 299 D HN 0.485 nan 8.370 nan 0.000 0.470 300 C N -0.109 119.134 119.300 -0.096 0.000 2.432 300 C HA -0.071 4.371 4.460 -0.031 0.000 0.277 300 C C 2.810 177.779 174.990 -0.035 0.000 1.249 300 C CA 0.305 59.319 59.018 -0.007 0.000 1.725 300 C CB -1.166 26.558 27.740 -0.028 0.000 2.028 300 C HN 0.425 nan 8.230 nan 0.000 0.477 301 L N 0.415 121.598 121.223 -0.068 0.000 2.042 301 L HA -0.215 4.106 4.340 -0.031 0.000 0.210 301 L C 2.922 179.765 176.870 -0.045 0.000 1.076 301 L CA 1.496 56.305 54.840 -0.052 0.000 0.749 301 L CB -0.887 41.134 42.059 -0.063 0.000 0.893 301 L HN 0.412 nan 8.230 nan 0.000 0.432 302 Q N 0.860 120.615 119.800 -0.074 0.000 2.084 302 Q HA -0.212 4.109 4.340 -0.031 0.000 0.202 302 Q C 2.214 178.195 176.000 -0.033 0.000 0.978 302 Q CA 1.877 57.636 55.803 -0.073 0.000 0.844 302 Q CB -0.190 28.456 28.738 -0.153 0.000 0.898 302 Q HN 0.564 nan 8.270 nan 0.000 0.426 303 I N 0.467 121.011 120.570 -0.045 0.000 2.226 303 I HA -0.303 3.848 4.170 -0.031 0.000 0.245 303 I C 2.332 178.461 176.117 0.020 0.000 1.100 303 I CA 0.848 62.131 61.300 -0.028 0.000 1.374 303 I CB -0.243 37.729 38.000 -0.047 0.000 1.057 303 I HN 0.151 nan 8.210 nan 0.000 0.413 304 L N 0.243 121.472 121.223 0.010 0.000 2.156 304 L HA -0.086 4.236 4.340 -0.031 0.000 0.208 304 L C 2.659 179.543 176.870 0.023 0.000 1.095 304 L CA 1.045 55.894 54.840 0.016 0.000 0.770 304 L CB -0.535 41.528 42.059 0.006 0.000 0.914 304 L HN 0.204 nan 8.230 nan 0.000 0.439 305 A N -1.203 121.633 122.820 0.027 0.000 2.030 305 A HA -0.123 4.178 4.320 -0.031 0.000 0.215 305 A C 0.865 178.473 177.584 0.040 0.000 1.164 305 A CA -0.104 51.946 52.037 0.020 0.000 0.697 305 A CB -0.455 18.550 19.000 0.008 0.000 0.827 305 A HN 0.299 nan 8.150 nan 0.000 0.457 306 Y N 1.641 121.908 120.300 -0.054 0.000 2.852 306 Y HA 0.233 4.764 4.550 -0.031 0.000 0.343 306 Y C 1.454 177.325 175.900 -0.049 0.000 1.280 306 Y CA 0.699 58.765 58.100 -0.057 0.000 1.604 306 Y CB -0.308 38.113 38.460 -0.064 0.000 1.216 306 Y HN 0.554 nan 8.280 nan 0.000 0.541 307 G N 4.292 112.736 108.800 -0.592 0.000 2.186 307 G HA2 -0.403 3.538 3.960 -0.031 0.000 0.266 307 G HA3 -0.403 3.538 3.960 -0.031 0.000 0.266 307 G C 0.042 174.804 174.900 -0.230 0.000 0.982 307 G CA 0.528 45.327 45.100 -0.502 0.000 0.670 307 G HN 0.859 nan 8.290 nan 0.000 0.533 308 N N -0.378 118.238 118.700 -0.140 0.000 2.564 308 N HA 0.504 5.225 4.740 -0.031 0.000 0.248 308 N C 1.069 176.542 175.510 -0.061 0.000 0.986 308 N CA -0.274 52.728 53.050 -0.079 0.000 0.921 308 N CB 0.962 39.423 38.487 -0.043 0.000 1.136 308 N HN 0.116 nan 8.380 nan 0.000 0.509 309 Q N 2.310 122.073 119.800 -0.062 0.000 2.096 309 Q HA -0.245 4.077 4.340 -0.031 0.000 0.204 309 Q C 1.538 177.520 176.000 -0.031 0.000 0.982 309 Q CA 1.909 57.684 55.803 -0.047 0.000 0.850 309 Q CB 0.071 28.781 28.738 -0.045 0.000 0.901 309 Q HN 0.755 nan 8.270 nan 0.000 0.422 310 E N -0.752 119.432 120.200 -0.027 0.000 2.077 310 E HA -0.143 4.188 4.350 -0.031 0.000 0.193 310 E C 1.978 178.570 176.600 -0.013 0.000 0.989 310 E CA 1.564 57.953 56.400 -0.017 0.000 0.800 310 E CB -0.559 29.133 29.700 -0.014 0.000 0.746 310 E HN 0.240 nan 8.360 nan 0.000 0.452 311 S N 1.352 117.044 115.700 -0.014 0.000 2.382 311 S HA -0.088 4.363 4.470 -0.031 0.000 0.228 311 S C 1.867 176.461 174.600 -0.010 0.000 1.027 311 S CA 1.314 59.509 58.200 -0.009 0.000 0.991 311 S CB -0.110 63.086 63.200 -0.006 0.000 0.823 311 S HN 0.295 nan 8.310 nan 0.000 0.469 312 K N 0.965 121.356 120.400 -0.015 0.000 2.057 312 K HA -0.000 4.301 4.320 -0.031 0.000 0.207 312 K C 2.103 178.697 176.600 -0.010 0.000 1.049 312 K CA 0.950 57.229 56.287 -0.014 0.000 0.931 312 K CB -0.321 32.166 32.500 -0.021 0.000 0.714 312 K HN 0.277 nan 8.250 nan 0.000 0.440 313 L N 1.107 122.323 121.223 -0.011 0.000 2.093 313 L HA -0.144 4.177 4.340 -0.031 0.000 0.208 313 L C 2.033 178.901 176.870 -0.004 0.000 1.085 313 L CA 0.751 55.587 54.840 -0.007 0.000 0.755 313 L CB -0.044 42.010 42.059 -0.009 0.000 0.904 313 L HN 0.159 nan 8.230 nan 0.000 0.435 314 I N 0.145 120.712 120.570 -0.004 0.000 2.315 314 I HA -0.297 3.854 4.170 -0.031 0.000 0.248 314 I C 2.480 178.598 176.117 0.001 0.000 1.117 314 I CA 1.541 62.840 61.300 -0.000 0.000 1.404 314 I CB -0.785 37.216 38.000 0.000 0.000 1.071 314 I HN 0.301 nan 8.210 nan 0.000 0.419 315 I N 0.048 120.618 120.570 -0.001 0.000 2.315 315 I HA -0.295 3.856 4.170 -0.031 0.000 0.248 315 I C 2.527 178.645 176.117 0.002 0.000 1.117 315 I CA 0.912 62.211 61.300 -0.000 0.000 1.404 315 I CB -0.252 37.745 38.000 -0.005 0.000 1.071 315 I HN 0.185 nan 8.210 nan 0.000 0.419 316 L N 1.348 122.571 121.223 0.001 0.000 1.994 316 L HA -0.142 4.179 4.340 -0.031 0.000 0.208 316 L C 2.602 179.475 176.870 0.005 0.000 1.071 316 L CA 2.236 57.078 54.840 0.003 0.000 0.745 316 L CB -0.788 41.271 42.059 0.001 0.000 0.892 316 L HN 0.176 nan 8.230 nan 0.000 0.431 317 A N -1.667 121.156 122.820 0.004 0.000 2.024 317 A HA -0.171 4.130 4.320 -0.031 0.000 0.220 317 A C 2.266 179.854 177.584 0.008 0.000 1.164 317 A CA 1.903 53.943 52.037 0.005 0.000 0.643 317 A CB -0.786 18.216 19.000 0.004 0.000 0.806 317 A HN 0.547 nan 8.150 nan 0.000 0.451 318 S N -1.723 113.982 115.700 0.008 0.000 2.562 318 S HA 0.343 4.794 4.470 -0.031 0.000 0.221 318 S C 1.336 175.945 174.600 0.014 0.000 0.975 318 S CA 0.805 59.012 58.200 0.011 0.000 0.918 318 S CB 0.041 63.248 63.200 0.012 0.000 0.772 318 S HN 1.651 nan 8.310 nan 0.000 0.531 319 G N 0.846 109.653 108.800 0.013 0.000 2.130 319 G HA2 -0.196 3.746 3.960 -0.031 0.000 0.216 319 G HA3 -0.196 3.746 3.960 -0.031 0.000 0.216 319 G C 0.791 175.701 174.900 0.017 0.000 0.999 319 G CA 0.205 45.314 45.100 0.016 0.000 0.686 319 G HN 0.573 nan 8.290 nan 0.000 0.515 320 G N 1.056 109.864 108.800 0.013 0.000 2.480 320 G HA2 -0.012 3.929 3.960 -0.031 0.000 0.216 320 G HA3 -0.012 3.929 3.960 -0.031 0.000 0.216 320 G C 0.165 175.073 174.900 0.013 0.000 1.200 320 G CA 1.844 46.950 45.100 0.011 0.000 0.782 320 G HN 0.523 nan 8.290 nan 0.000 0.554 321 P HA -0.234 nan 4.420 nan 0.000 0.216 321 P C 1.965 179.279 177.300 0.023 0.000 1.167 321 P CA 1.921 65.031 63.100 0.016 0.000 0.914 321 P CB -0.176 31.533 31.700 0.014 0.000 0.793 322 Q N -0.279 119.535 119.800 0.023 0.000 2.045 322 Q HA -0.262 4.059 4.340 -0.031 0.000 0.206 322 Q C 2.026 178.047 176.000 0.035 0.000 0.991 322 Q CA 2.579 58.398 55.803 0.027 0.000 0.851 322 Q CB -0.895 27.858 28.738 0.024 0.000 0.911 322 Q HN 0.122 nan 8.270 nan 0.000 0.418 323 A N 0.922 123.764 122.820 0.036 0.000 1.933 323 A HA -0.139 4.162 4.320 -0.031 0.000 0.218 323 A C 2.218 179.835 177.584 0.054 0.000 1.175 323 A CA 1.396 53.462 52.037 0.048 0.000 0.628 323 A CB -0.652 18.374 19.000 0.043 0.000 0.814 323 A HN 0.460 nan 8.150 nan 0.000 0.444 324 L N -0.773 120.473 121.223 0.038 0.000 2.072 324 L HA -0.121 4.201 4.340 -0.031 0.000 0.205 324 L C 2.487 179.388 176.870 0.052 0.000 1.079 324 L CA 0.838 55.699 54.840 0.035 0.000 0.752 324 L CB -0.519 41.548 42.059 0.014 0.000 0.906 324 L HN 0.231 nan 8.230 nan 0.000 0.436 325 V N 0.275 120.219 119.914 0.049 0.000 2.407 325 V HA -0.305 3.796 4.120 -0.031 0.000 0.248 325 V C 2.315 178.452 176.094 0.071 0.000 1.055 325 V CA 2.049 64.384 62.300 0.057 0.000 1.049 325 V CB -0.796 31.054 31.823 0.045 0.000 0.662 325 V HN 0.593 nan 8.190 nan 0.000 0.455 326 N N 0.308 119.049 118.700 0.069 0.000 2.149 326 N HA -0.193 4.528 4.740 -0.031 0.000 0.188 326 N C 1.872 177.450 175.510 0.113 0.000 1.019 326 N CA 1.519 54.612 53.050 0.073 0.000 0.857 326 N CB 0.000 38.529 38.487 0.070 0.000 0.997 326 N HN 0.332 nan 8.380 nan 0.000 0.426 327 I N 1.532 122.197 120.570 0.160 0.000 2.127 327 I HA -0.248 3.904 4.170 -0.031 0.000 0.241 327 I C 2.387 178.646 176.117 0.236 0.000 1.075 327 I CA 1.040 62.503 61.300 0.270 0.000 1.334 327 I CB -1.078 37.028 38.000 0.177 0.000 1.040 327 I HN 0.266 nan 8.210 nan 0.000 0.405 328 M N -0.183 119.510 119.600 0.155 0.000 2.149 328 M HA -0.190 4.271 4.480 -0.031 0.000 0.261 328 M C 2.282 178.747 176.300 0.276 0.000 1.064 328 M CA 1.474 56.882 55.300 0.181 0.000 1.102 328 M CB -1.436 31.257 32.600 0.155 0.000 1.369 328 M HN 0.244 nan 8.290 nan 0.000 0.408 329 R N -0.616 119.978 120.500 0.157 0.000 2.236 329 R HA -0.037 4.284 4.340 -0.031 0.000 0.208 329 R C 1.494 177.815 176.300 0.035 0.000 1.036 329 R CA 1.246 57.400 56.100 0.091 0.000 1.001 329 R CB 0.206 30.533 30.300 0.046 0.000 0.896 329 R HN 0.293 nan 8.270 nan 0.000 0.464 330 T N -0.875 113.680 114.554 0.002 0.000 3.045 330 T HA 0.129 4.461 4.350 -0.031 0.000 0.239 330 T C -0.177 174.333 174.700 -0.316 0.000 1.008 330 T CA 0.553 62.522 62.100 -0.218 0.000 1.143 330 T CB -0.024 68.578 68.868 -0.444 0.000 0.894 330 T HN 0.016 nan 8.240 nan 0.000 0.451 331 Y N 1.274 121.635 120.300 0.103 0.000 2.480 331 Y HA 0.426 4.958 4.550 -0.030 0.000 0.323 331 Y C 1.768 177.753 175.900 0.141 0.000 1.267 331 Y CA -0.620 57.546 58.100 0.111 0.000 1.336 331 Y CB 0.835 39.361 38.460 0.111 0.000 1.361 331 Y HN 0.008 nan 8.280 nan 0.000 0.518 332 T N -3.937 110.811 114.554 0.323 0.000 3.058 332 T HA 0.087 4.418 4.350 -0.031 0.000 0.278 332 T C -0.414 174.430 174.700 0.240 0.000 0.974 332 T CA -0.138 62.105 62.100 0.239 0.000 0.893 332 T CB -0.564 68.412 68.868 0.179 0.000 1.138 332 T HN 0.397 nan 8.240 nan 0.000 0.529 333 Y N 3.711 124.086 120.300 0.124 0.000 2.650 333 Y HA 0.256 4.786 4.550 -0.033 0.000 0.342 333 Y C 1.609 177.537 175.900 0.046 0.000 1.110 333 Y CA -1.362 56.777 58.100 0.064 0.000 1.438 333 Y CB 0.584 39.062 38.460 0.029 0.000 1.181 333 Y HN 0.122 nan 8.280 nan 0.000 0.526 334 E N 4.795 124.875 120.200 -0.201 0.000 2.070 334 E HA -0.276 4.055 4.350 -0.031 0.000 0.197 334 E C 1.345 177.780 176.600 -0.275 0.000 1.004 334 E CA 1.935 58.208 56.400 -0.211 0.000 0.805 334 E CB 0.180 29.775 29.700 -0.174 0.000 0.744 334 E HN 0.844 nan 8.360 nan 0.000 0.451 335 K N 0.040 120.075 120.400 -0.607 0.000 2.152 335 K HA -0.169 4.132 4.320 -0.031 0.000 0.206 335 K C 2.211 178.730 176.600 -0.135 0.000 1.048 335 K CA 1.155 57.242 56.287 -0.333 0.000 0.933 335 K CB -0.186 32.021 32.500 -0.489 0.000 0.721 335 K HN 0.090 nan 8.250 nan 0.000 0.447 336 L N 0.959 122.054 121.223 -0.212 0.000 2.095 336 L HA -0.058 4.263 4.340 -0.031 0.000 0.204 336 L C 1.719 178.571 176.870 -0.029 0.000 1.080 336 L CA 1.396 56.227 54.840 -0.015 0.000 0.759 336 L CB -0.273 41.862 42.059 0.128 0.000 0.914 336 L HN 0.088 nan 8.230 nan 0.000 0.439 337 L N -1.731 119.473 121.223 -0.032 0.000 2.042 337 L HA -0.235 4.086 4.340 -0.031 0.000 0.210 337 L C 2.431 179.289 176.870 -0.020 0.000 1.076 337 L CA 1.782 56.575 54.840 -0.079 0.000 0.749 337 L CB -0.949 40.989 42.059 -0.202 0.000 0.893 337 L HN 0.528 nan 8.230 nan 0.000 0.432 338 W N 1.555 122.762 121.300 -0.156 0.000 2.332 338 W HA -0.268 4.372 4.660 -0.034 0.000 0.321 338 W C 2.908 179.377 176.519 -0.082 0.000 1.219 338 W CA 2.507 59.785 57.345 -0.112 0.000 1.277 338 W CB -0.818 28.571 29.460 -0.118 0.000 1.161 338 W HN 0.297 nan 8.180 nan 0.000 0.476 339 T N -2.466 111.880 114.554 -0.347 0.000 2.720 339 T HA -0.227 4.104 4.350 -0.031 0.000 0.268 339 T C 1.699 176.200 174.700 -0.333 0.000 1.037 339 T CA 2.355 64.123 62.100 -0.554 0.000 1.144 339 T CB -1.236 67.416 68.868 -0.361 0.000 0.864 339 T HN 0.158 nan 8.240 nan 0.000 0.444 340 T N 2.472 116.913 114.554 -0.189 0.000 2.788 340 T HA -0.089 4.242 4.350 -0.031 0.000 0.268 340 T C 2.452 177.093 174.700 -0.099 0.000 1.044 340 T CA 1.690 63.719 62.100 -0.119 0.000 1.139 340 T CB -0.621 68.211 68.868 -0.060 0.000 0.867 340 T HN 0.771 nan 8.240 nan 0.000 0.454 341 S N 1.614 117.256 115.700 -0.096 0.000 2.447 341 S HA -0.021 4.430 4.470 -0.031 0.000 0.233 341 S C 2.012 176.575 174.600 -0.062 0.000 1.006 341 S CA 0.431 58.607 58.200 -0.041 0.000 0.957 341 S CB -0.302 62.904 63.200 0.011 0.000 0.773 341 S HN 0.400 nan 8.310 nan 0.000 0.507 342 R N 0.521 120.911 120.500 -0.182 0.000 2.115 342 R HA 0.089 4.410 4.340 -0.031 0.000 0.226 342 R C 2.207 178.437 176.300 -0.117 0.000 1.100 342 R CA 1.196 57.182 56.100 -0.189 0.000 0.980 342 R CB -0.624 29.435 30.300 -0.403 0.000 0.875 342 R HN 0.394 nan 8.270 nan 0.000 0.445 343 V N 1.621 121.463 119.914 -0.120 0.000 2.307 343 V HA -0.202 3.899 4.120 -0.031 0.000 0.245 343 V C 2.378 178.454 176.094 -0.031 0.000 1.045 343 V CA 1.485 63.742 62.300 -0.072 0.000 1.024 343 V CB -0.412 31.365 31.823 -0.078 0.000 0.651 343 V HN 0.245 nan 8.190 nan 0.000 0.449 344 L N 0.002 121.212 121.223 -0.022 0.000 2.083 344 L HA -0.224 4.097 4.340 -0.031 0.000 0.209 344 L C 2.597 179.481 176.870 0.022 0.000 1.083 344 L CA 1.946 56.790 54.840 0.006 0.000 0.752 344 L CB -0.616 41.454 42.059 0.018 0.000 0.899 344 L HN 0.345 nan 8.230 nan 0.000 0.433 345 K N 0.269 120.686 120.400 0.029 0.000 2.002 345 K HA -0.174 4.127 4.320 -0.031 0.000 0.209 345 K C 2.008 178.629 176.600 0.035 0.000 1.048 345 K CA 1.728 58.048 56.287 0.056 0.000 0.930 345 K CB -0.070 32.477 32.500 0.079 0.000 0.714 345 K HN 0.072 nan 8.250 nan 0.000 0.438 346 V N 1.881 121.811 119.914 0.026 0.000 2.407 346 V HA -0.247 3.855 4.120 -0.031 0.000 0.248 346 V C 2.306 178.404 176.094 0.007 0.000 1.055 346 V CA 1.602 63.921 62.300 0.031 0.000 1.049 346 V CB -0.369 31.490 31.823 0.060 0.000 0.662 346 V HN 0.336 nan 8.190 nan 0.000 0.455 347 L N 0.783 122.009 121.223 0.006 0.000 2.156 347 L HA -0.091 4.230 4.340 -0.031 0.000 0.208 347 L C 2.555 179.428 176.870 0.005 0.000 1.095 347 L CA 1.529 56.370 54.840 0.001 0.000 0.770 347 L CB -0.666 41.394 42.059 0.001 0.000 0.914 347 L HN 0.542 nan 8.230 nan 0.000 0.439 348 S N -1.158 114.552 115.700 0.016 0.000 2.547 348 S HA -0.061 4.390 4.470 -0.031 0.000 0.235 348 S C 1.672 176.281 174.600 0.014 0.000 0.980 348 S CA 0.447 58.660 58.200 0.022 0.000 0.941 348 S CB -0.328 62.897 63.200 0.042 0.000 0.763 348 S HN 0.187 nan 8.310 nan 0.000 0.532 349 V N 0.551 120.465 119.914 0.001 0.000 2.951 349 V HA 0.073 4.174 4.120 -0.031 0.000 0.255 349 V C 1.561 177.644 176.094 -0.019 0.000 1.088 349 V CA 0.639 62.931 62.300 -0.014 0.000 1.109 349 V CB -0.480 31.322 31.823 -0.035 0.000 0.724 349 V HN 0.800 nan 8.190 nan 0.000 0.471 350 C N 0.378 119.668 119.300 -0.016 0.000 2.349 350 C HA 0.309 4.750 4.460 -0.031 0.000 0.348 350 C C 2.441 177.426 174.990 -0.008 0.000 1.223 350 C CA 0.102 59.110 59.018 -0.017 0.000 1.746 350 C CB -0.234 27.495 27.740 -0.018 0.000 2.360 350 C HN 0.477 nan 8.230 nan 0.000 0.533 351 S N 3.405 119.099 115.700 -0.009 0.000 2.462 351 S HA -0.112 4.339 4.470 -0.031 0.000 0.243 351 S C 1.895 176.494 174.600 -0.002 0.000 1.003 351 S CA 2.072 60.270 58.200 -0.003 0.000 0.970 351 S CB 0.028 63.225 63.200 -0.005 0.000 0.762 351 S HN 0.939 nan 8.310 nan 0.000 0.510 352 S N 1.062 116.759 115.700 -0.004 0.000 2.478 352 S HA 0.174 4.625 4.470 -0.031 0.000 0.222 352 S C 1.606 176.206 174.600 -0.000 0.000 1.008 352 S CA -0.048 58.150 58.200 -0.003 0.000 0.928 352 S CB -0.136 63.061 63.200 -0.005 0.000 0.781 352 S HN 0.568 nan 8.310 nan 0.000 0.518 353 N N 1.433 120.132 118.700 -0.000 0.000 2.376 353 N HA 0.077 4.799 4.740 -0.031 0.000 0.177 353 N C 1.420 176.934 175.510 0.007 0.000 1.024 353 N CA 0.472 53.524 53.050 0.003 0.000 0.893 353 N CB 0.075 38.563 38.487 0.002 0.000 0.980 353 N HN 0.405 nan 8.380 nan 0.000 0.439 354 K N 0.999 121.403 120.400 0.008 0.000 2.001 354 K HA -0.150 4.152 4.320 -0.031 0.000 0.214 354 K C -0.733 175.874 176.600 0.012 0.000 1.050 354 K CA 1.509 57.803 56.287 0.012 0.000 0.934 354 K CB -1.072 31.436 32.500 0.013 0.000 0.718 354 K HN 0.137 nan 8.250 nan 0.000 0.443 355 P HA -0.201 nan 4.420 nan 0.000 0.215 355 P C 1.139 178.444 177.300 0.009 0.000 1.157 355 P CA 1.870 64.975 63.100 0.008 0.000 0.874 355 P CB -0.032 31.672 31.700 0.006 0.000 0.790 356 A N -0.743 122.082 122.820 0.009 0.000 1.908 356 A HA -0.204 4.097 4.320 -0.031 0.000 0.218 356 A C 2.217 179.809 177.584 0.013 0.000 1.181 356 A CA 1.694 53.737 52.037 0.010 0.000 0.627 356 A CB -1.661 17.344 19.000 0.009 0.000 0.818 356 A HN 0.128 nan 8.150 nan 0.000 0.445 357 I N -0.671 119.908 120.570 0.015 0.000 2.286 357 I HA -0.171 3.980 4.170 -0.031 0.000 0.245 357 I C 2.297 178.426 176.117 0.019 0.000 1.104 357 I CA 0.926 62.238 61.300 0.019 0.000 1.397 357 I CB -0.319 37.694 38.000 0.022 0.000 1.072 357 I HN 0.145 nan 8.210 nan 0.000 0.417 358 V N 0.891 120.815 119.914 0.017 0.000 2.358 358 V HA -0.239 3.862 4.120 -0.031 0.000 0.246 358 V C 2.288 178.389 176.094 0.011 0.000 1.047 358 V CA 1.824 64.133 62.300 0.015 0.000 1.035 358 V CB -0.660 31.170 31.823 0.012 0.000 0.658 358 V HN 0.430 nan 8.190 nan 0.000 0.452 359 E N 0.568 120.774 120.200 0.010 0.000 2.204 359 E HA -0.122 4.209 4.350 -0.031 0.000 0.194 359 E C 2.068 178.674 176.600 0.010 0.000 0.989 359 E CA 1.127 57.532 56.400 0.008 0.000 0.824 359 E CB -0.277 29.428 29.700 0.008 0.000 0.756 359 E HN 0.592 nan 8.360 nan 0.000 0.477 360 A N 0.488 123.316 122.820 0.013 0.000 2.235 360 A HA 0.214 4.515 4.320 -0.031 0.000 0.208 360 A C 1.642 179.236 177.584 0.017 0.000 1.172 360 A CA 0.778 52.825 52.037 0.016 0.000 0.786 360 A CB -0.363 18.648 19.000 0.020 0.000 0.804 360 A HN 0.320 nan 8.150 nan 0.000 0.479 361 G N -2.121 106.687 108.800 0.015 0.000 2.132 361 G HA2 -0.132 3.809 3.960 -0.031 0.000 0.228 361 G HA3 -0.132 3.809 3.960 -0.031 0.000 0.228 361 G C 1.124 176.037 174.900 0.022 0.000 1.000 361 G CA 0.501 45.609 45.100 0.014 0.000 0.693 361 G HN 1.202 nan 8.290 nan 0.000 0.515 362 G N -0.100 108.715 108.800 0.026 0.000 2.432 362 G HA2 -0.057 3.884 3.960 -0.031 0.000 0.219 362 G HA3 -0.057 3.884 3.960 -0.031 0.000 0.219 362 G C 1.845 176.767 174.900 0.036 0.000 1.135 362 G CA 1.637 46.758 45.100 0.035 0.000 0.767 362 G HN 0.434 nan 8.290 nan 0.000 0.550 363 M N 0.173 119.789 119.600 0.026 0.000 2.117 363 M HA -0.073 4.388 4.480 -0.031 0.000 0.262 363 M C 2.601 178.912 176.300 0.019 0.000 1.065 363 M CA 1.296 56.610 55.300 0.023 0.000 1.114 363 M CB -1.097 31.511 32.600 0.013 0.000 1.361 363 M HN 0.229 nan 8.290 nan 0.000 0.408 364 Q N 0.028 119.836 119.800 0.013 0.000 2.083 364 Q HA 0.062 4.384 4.340 -0.031 0.000 0.198 364 Q C 2.297 178.303 176.000 0.009 0.000 0.969 364 Q CA 1.856 57.661 55.803 0.003 0.000 0.838 364 Q CB -0.638 28.098 28.738 -0.003 0.000 0.900 364 Q HN 0.569 nan 8.270 nan 0.000 0.436 365 A N 0.522 123.361 122.820 0.032 0.000 1.908 365 A HA -0.175 4.126 4.320 -0.031 0.000 0.218 365 A C 2.042 179.696 177.584 0.117 0.000 1.181 365 A CA 1.354 53.430 52.037 0.065 0.000 0.627 365 A CB -0.763 18.286 19.000 0.081 0.000 0.818 365 A HN 0.341 nan 8.150 nan 0.000 0.445 366 L N -0.914 120.372 121.223 0.106 0.000 2.109 366 L HA -0.047 4.274 4.340 -0.031 0.000 0.207 366 L C 2.793 179.724 176.870 0.101 0.000 1.086 366 L CA 0.840 55.763 54.840 0.139 0.000 0.760 366 L CB -0.703 41.410 42.059 0.091 0.000 0.910 366 L HN 0.482 nan 8.230 nan 0.000 0.437 367 G N 0.061 108.884 108.800 0.038 0.000 2.462 367 G HA2 -0.218 3.723 3.960 -0.031 0.000 0.220 367 G HA3 -0.218 3.723 3.960 -0.031 0.000 0.220 367 G C 1.629 176.502 174.900 -0.045 0.000 1.121 367 G CA 0.370 45.471 45.100 0.001 0.000 0.758 367 G HN 0.234 nan 8.290 nan 0.000 0.559 368 L N -0.437 120.720 121.223 -0.109 0.000 2.187 368 L HA -0.105 4.216 4.340 -0.031 0.000 0.213 368 L C 2.010 178.620 176.870 -0.433 0.000 1.100 368 L CA 1.056 55.720 54.840 -0.294 0.000 0.765 368 L CB -0.210 41.584 42.059 -0.441 0.000 0.904 368 L HN 0.347 nan 8.230 nan 0.000 0.437 369 H N -1.813 117.265 119.070 0.012 0.000 2.549 369 H HA 0.148 4.685 4.556 -0.031 0.000 0.279 369 H C 1.722 177.050 175.328 -0.000 0.000 1.018 369 H CA -0.193 55.863 56.048 0.013 0.000 1.175 369 H CB 0.240 30.019 29.762 0.028 0.000 1.485 369 H HN 0.156 nan 8.280 nan 0.000 0.543 370 L N 0.594 121.842 121.223 0.042 0.000 2.450 370 L HA -0.083 4.238 4.340 -0.031 0.000 0.224 370 L C 1.163 178.033 176.870 0.000 0.000 1.149 370 L CA 1.537 56.386 54.840 0.014 0.000 0.816 370 L CB -0.226 41.827 42.059 -0.009 0.000 0.932 370 L HN 0.425 nan 8.230 nan 0.000 0.449 371 T N -5.986 108.570 114.554 0.003 0.000 3.252 371 T HA 0.157 4.488 4.350 -0.031 0.000 0.286 371 T C -0.028 174.677 174.700 0.009 0.000 1.013 371 T CA -0.637 61.460 62.100 -0.004 0.000 0.914 371 T CB 0.030 68.890 68.868 -0.013 0.000 1.131 371 T HN 0.013 nan 8.240 nan 0.000 0.529 372 D N 1.884 122.304 120.400 0.033 0.000 2.339 372 D HA 0.295 4.916 4.640 -0.031 0.000 0.245 372 D C -1.283 175.025 176.300 0.013 0.000 1.115 372 D CA -1.883 52.144 54.000 0.044 0.000 0.917 372 D CB 1.417 42.274 40.800 0.094 0.000 1.192 372 D HN -0.077 nan 8.370 nan 0.000 0.428 373 P HA -0.048 nan 4.420 nan 0.000 0.220 373 P C -0.218 177.063 177.300 -0.032 0.000 1.148 373 P CA 0.585 63.677 63.100 -0.014 0.000 0.803 373 P CB 0.229 31.921 31.700 -0.012 0.000 0.782 374 S N 0.227 115.906 115.700 -0.036 0.000 2.414 374 S HA 0.046 4.497 4.470 -0.031 0.000 0.290 374 S C 1.282 175.844 174.600 -0.063 0.000 1.160 374 S CA -0.455 57.701 58.200 -0.072 0.000 1.069 374 S CB -0.065 63.079 63.200 -0.093 0.000 1.012 374 S HN -0.075 nan 8.310 nan 0.000 0.510 375 Q N 4.433 124.187 119.800 -0.076 0.000 2.119 375 Q HA -0.134 4.187 4.340 -0.031 0.000 0.201 375 Q C 2.265 178.232 176.000 -0.055 0.000 0.972 375 Q CA 1.660 57.426 55.803 -0.062 0.000 0.847 375 Q CB -0.290 28.412 28.738 -0.059 0.000 0.903 375 Q HN 0.925 nan 8.270 nan 0.000 0.433 376 R N -0.160 120.283 120.500 -0.095 0.000 2.115 376 R HA -0.076 4.245 4.340 -0.031 0.000 0.230 376 R C 2.099 178.446 176.300 0.078 0.000 1.111 376 R CA 1.086 57.155 56.100 -0.052 0.000 0.976 376 R CB -0.658 29.464 30.300 -0.296 0.000 0.870 376 R HN 0.161 nan 8.270 nan 0.000 0.445 377 L N 1.354 122.591 121.223 0.024 0.000 2.005 377 L HA -0.054 4.267 4.340 -0.031 0.000 0.207 377 L C 2.197 179.114 176.870 0.078 0.000 1.072 377 L CA 1.389 56.296 54.840 0.111 0.000 0.744 377 L CB -0.419 41.664 42.059 0.041 0.000 0.895 377 L HN 0.038 nan 8.230 nan 0.000 0.433 378 V N -0.173 119.758 119.914 0.027 0.000 2.255 378 V HA -0.344 3.757 4.120 -0.031 0.000 0.247 378 V C 2.684 178.744 176.094 -0.057 0.000 1.051 378 V CA 2.061 64.360 62.300 -0.001 0.000 1.018 378 V CB -0.772 31.034 31.823 -0.028 0.000 0.641 378 V HN 0.587 nan 8.190 nan 0.000 0.445 379 Q N 0.450 120.195 119.800 -0.091 0.000 2.084 379 Q HA -0.171 4.150 4.340 -0.031 0.000 0.202 379 Q C 2.044 177.899 176.000 -0.241 0.000 0.978 379 Q CA 1.872 57.520 55.803 -0.258 0.000 0.844 379 Q CB -0.487 28.133 28.738 -0.197 0.000 0.898 379 Q HN 0.632 nan 8.270 nan 0.000 0.426 380 N N -0.918 117.829 118.700 0.079 0.000 2.244 380 N HA -0.126 4.596 4.740 -0.031 0.000 0.183 380 N C 1.645 177.246 175.510 0.152 0.000 1.016 380 N CA 1.309 54.507 53.050 0.247 0.000 0.866 380 N CB -0.303 38.347 38.487 0.272 0.000 0.980 380 N HN 0.323 nan 8.380 nan 0.000 0.430 381 C N 0.722 120.068 119.300 0.076 0.000 2.440 381 C HA 0.035 4.476 4.460 -0.031 0.000 0.278 381 C C 2.827 177.839 174.990 0.036 0.000 1.295 381 C CA 0.136 59.195 59.018 0.069 0.000 1.738 381 C CB -1.091 26.695 27.740 0.077 0.000 1.987 381 C HN 0.397 nan 8.230 nan 0.000 0.492 382 L N -1.205 119.982 121.223 -0.060 0.000 2.056 382 L HA -0.150 4.171 4.340 -0.031 0.000 0.207 382 L C 2.530 179.390 176.870 -0.017 0.000 1.078 382 L CA 1.675 56.447 54.840 -0.114 0.000 0.749 382 L CB -0.505 41.386 42.059 -0.280 0.000 0.901 382 L HN 0.524 nan 8.230 nan 0.000 0.433 383 W N 0.039 121.362 121.300 0.038 0.000 2.335 383 W HA -0.229 4.411 4.660 -0.032 0.000 0.311 383 W C 2.664 179.200 176.519 0.029 0.000 1.213 383 W CA 1.106 58.471 57.345 0.034 0.000 1.274 383 W CB -0.608 28.875 29.460 0.037 0.000 1.148 383 W HN 0.052 nan 8.180 nan 0.000 0.498 384 T N 1.124 115.842 114.554 0.273 0.000 2.737 384 T HA -0.180 4.151 4.350 -0.031 0.000 0.265 384 T C 1.808 176.578 174.700 0.116 0.000 1.038 384 T CA 1.322 63.519 62.100 0.160 0.000 1.144 384 T CB -0.668 68.271 68.868 0.118 0.000 0.866 384 T HN 0.059 nan 8.240 nan 0.000 0.434 385 L N 0.474 121.754 121.223 0.096 0.000 2.079 385 L HA -0.094 4.228 4.340 -0.031 0.000 0.210 385 L C 2.878 179.792 176.870 0.073 0.000 1.081 385 L CA 1.333 56.213 54.840 0.066 0.000 0.752 385 L CB -0.439 41.645 42.059 0.042 0.000 0.896 385 L HN 0.158 nan 8.230 nan 0.000 0.433 386 R N 0.075 120.636 120.500 0.101 0.000 2.092 386 R HA -0.142 4.180 4.340 -0.031 0.000 0.231 386 R C 2.092 178.454 176.300 0.104 0.000 1.119 386 R CA 1.405 57.570 56.100 0.109 0.000 0.970 386 R CB -0.044 30.353 30.300 0.161 0.000 0.864 386 R HN 0.386 nan 8.270 nan 0.000 0.440 387 N N 0.590 119.359 118.700 0.114 0.000 2.166 387 N HA -0.137 4.585 4.740 -0.031 0.000 0.186 387 N C 1.741 177.286 175.510 0.058 0.000 1.019 387 N CA 1.119 54.218 53.050 0.081 0.000 0.856 387 N CB -0.083 38.450 38.487 0.076 0.000 0.993 387 N HN 0.283 nan 8.380 nan 0.000 0.426 388 L N 0.734 121.992 121.223 0.058 0.000 2.162 388 L HA -0.033 4.288 4.340 -0.031 0.000 0.205 388 L C 2.382 179.274 176.870 0.038 0.000 1.086 388 L CA 0.646 55.512 54.840 0.043 0.000 0.778 388 L CB -0.594 41.490 42.059 0.041 0.000 0.928 388 L HN 0.157 nan 8.230 nan 0.000 0.446 389 S N 0.771 116.497 115.700 0.044 0.000 2.409 389 S HA -0.301 4.150 4.470 -0.031 0.000 0.237 389 S C 1.620 176.241 174.600 0.035 0.000 1.060 389 S CA 1.824 60.047 58.200 0.038 0.000 1.052 389 S CB -0.821 62.406 63.200 0.045 0.000 0.871 389 S HN 0.677 nan 8.310 nan 0.000 0.465 390 D N 1.872 122.294 120.400 0.038 0.000 2.348 390 D HA 0.121 4.742 4.640 -0.031 0.000 0.216 390 D C 1.395 177.708 176.300 0.023 0.000 0.970 390 D CA 0.966 54.986 54.000 0.034 0.000 0.889 390 D CB -0.337 40.486 40.800 0.037 0.000 0.912 390 D HN 0.665 nan 8.370 nan 0.000 0.524 391 A N -0.362 122.470 122.820 0.021 0.000 2.390 391 A HA 0.632 4.933 4.320 -0.031 0.000 0.232 391 A C 1.609 179.200 177.584 0.011 0.000 1.233 391 A CA 0.260 52.306 52.037 0.015 0.000 0.907 391 A CB 0.398 19.407 19.000 0.015 0.000 0.967 391 A HN 0.267 nan 8.150 nan 0.000 0.512 392 A N -0.216 122.610 122.820 0.011 0.000 2.606 392 A HA 0.342 4.643 4.320 -0.031 0.000 0.290 392 A C 1.556 179.138 177.584 -0.004 0.000 1.174 392 A CA 0.852 52.892 52.037 0.004 0.000 0.958 392 A CB -0.901 18.104 19.000 0.008 0.000 1.194 392 A HN 0.513 nan 8.150 nan 0.000 0.526 393 T N -2.496 112.056 114.554 -0.004 0.000 3.113 393 T HA 0.004 4.335 4.350 -0.031 0.000 0.263 393 T C 1.172 175.855 174.700 -0.027 0.000 1.143 393 T CA 1.023 63.114 62.100 -0.014 0.000 1.090 393 T CB -0.138 68.722 68.868 -0.012 0.000 0.922 393 T HN 0.164 nan 8.240 nan 0.000 0.521 394 K N 0.446 120.833 120.400 -0.022 0.000 2.358 394 K HA 0.283 4.584 4.320 -0.031 0.000 0.200 394 K C 0.486 177.068 176.600 -0.030 0.000 1.030 394 K CA -0.037 56.234 56.287 -0.027 0.000 1.097 394 K CB 0.327 32.819 32.500 -0.014 0.000 0.862 394 K HN 0.400 nan 8.250 nan 0.000 0.534 395 Q N 1.678 121.462 119.800 -0.027 0.000 2.337 395 Q HA 0.057 4.378 4.340 -0.031 0.000 0.270 395 Q C 0.146 176.123 176.000 -0.039 0.000 1.002 395 Q CA 0.521 56.309 55.803 -0.025 0.000 0.888 395 Q CB 0.825 29.553 28.738 -0.017 0.000 1.222 395 Q HN 0.069 nan 8.270 nan 0.000 0.400 396 E N -0.128 120.051 120.200 -0.035 0.000 2.283 396 E HA 0.396 4.727 4.350 -0.031 0.000 0.271 396 E C 0.435 177.014 176.600 -0.034 0.000 1.031 396 E CA -0.139 56.235 56.400 -0.043 0.000 0.868 396 E CB 1.203 30.883 29.700 -0.034 0.000 1.094 396 E HN 0.799 nan 8.360 nan 0.000 0.401 397 G N 2.225 111.003 108.800 -0.038 0.000 2.171 397 G HA2 -0.205 3.736 3.960 -0.031 0.000 0.238 397 G HA3 -0.205 3.736 3.960 -0.031 0.000 0.238 397 G C 0.520 175.403 174.900 -0.028 0.000 1.039 397 G CA 0.088 45.170 45.100 -0.029 0.000 0.759 397 G HN 0.308 nan 8.290 nan 0.000 0.501 398 M N -0.525 119.053 119.600 -0.035 0.000 2.431 398 M HA 0.212 4.673 4.480 -0.031 0.000 0.237 398 M C 1.861 178.143 176.300 -0.030 0.000 1.130 398 M CA 0.384 55.666 55.300 -0.030 0.000 1.002 398 M CB -0.122 32.458 32.600 -0.033 0.000 1.524 398 M HN 0.273 nan 8.290 nan 0.000 0.482 399 E N 1.156 121.336 120.200 -0.032 0.000 2.049 399 E HA -0.141 4.190 4.350 -0.031 0.000 0.198 399 E C 2.148 178.735 176.600 -0.022 0.000 1.007 399 E CA 1.979 58.363 56.400 -0.028 0.000 0.809 399 E CB -0.737 28.948 29.700 -0.024 0.000 0.749 399 E HN 0.573 nan 8.360 nan 0.000 0.450 400 G N 0.622 109.409 108.800 -0.022 0.000 2.446 400 G HA2 -0.263 3.679 3.960 -0.031 0.000 0.217 400 G HA3 -0.263 3.679 3.960 -0.031 0.000 0.217 400 G C 1.537 176.423 174.900 -0.022 0.000 1.168 400 G CA 0.941 46.028 45.100 -0.022 0.000 0.771 400 G HN 0.232 nan 8.290 nan 0.000 0.551 401 L N 0.538 121.748 121.223 -0.022 0.000 2.046 401 L HA 0.070 4.391 4.340 -0.031 0.000 0.208 401 L C 2.724 179.583 176.870 -0.019 0.000 1.077 401 L CA 1.396 56.225 54.840 -0.019 0.000 0.747 401 L CB -0.488 41.562 42.059 -0.015 0.000 0.896 401 L HN 0.226 nan 8.230 nan 0.000 0.432 402 L N -0.689 120.522 121.223 -0.020 0.000 2.079 402 L HA -0.155 4.166 4.340 -0.031 0.000 0.210 402 L C 2.526 179.385 176.870 -0.018 0.000 1.081 402 L CA 1.292 56.121 54.840 -0.019 0.000 0.752 402 L CB -1.443 40.602 42.059 -0.023 0.000 0.896 402 L HN 0.478 nan 8.230 nan 0.000 0.433 403 G N -0.754 108.035 108.800 -0.018 0.000 2.433 403 G HA2 -0.245 3.696 3.960 -0.031 0.000 0.216 403 G HA3 -0.245 3.696 3.960 -0.031 0.000 0.216 403 G C 1.569 176.457 174.900 -0.019 0.000 1.186 403 G CA 1.285 46.375 45.100 -0.017 0.000 0.779 403 G HN 0.282 nan 8.290 nan 0.000 0.543 404 T N 1.533 116.075 114.554 -0.021 0.000 2.684 404 T HA -0.075 4.256 4.350 -0.031 0.000 0.267 404 T C 2.436 177.121 174.700 -0.024 0.000 1.036 404 T CA 1.083 63.169 62.100 -0.023 0.000 1.148 404 T CB -0.256 68.597 68.868 -0.025 0.000 0.863 404 T HN 0.146 nan 8.240 nan 0.000 0.436 405 L N 0.624 121.833 121.223 -0.023 0.000 2.042 405 L HA -0.100 4.221 4.340 -0.031 0.000 0.210 405 L C 2.683 179.539 176.870 -0.024 0.000 1.076 405 L CA 0.975 55.801 54.840 -0.024 0.000 0.749 405 L CB -0.746 41.302 42.059 -0.019 0.000 0.893 405 L HN 0.148 nan 8.230 nan 0.000 0.432 406 V N -0.466 119.435 119.914 -0.021 0.000 2.407 406 V HA -0.305 3.797 4.120 -0.031 0.000 0.248 406 V C 2.454 178.534 176.094 -0.025 0.000 1.055 406 V CA 1.670 63.957 62.300 -0.022 0.000 1.049 406 V CB -0.477 31.334 31.823 -0.020 0.000 0.662 406 V HN 0.508 nan 8.190 nan 0.000 0.455 407 Q N -0.601 119.184 119.800 -0.024 0.000 2.119 407 Q HA -0.101 4.220 4.340 -0.031 0.000 0.201 407 Q C 2.233 178.217 176.000 -0.027 0.000 0.972 407 Q CA 1.270 57.058 55.803 -0.024 0.000 0.847 407 Q CB -0.178 28.547 28.738 -0.022 0.000 0.903 407 Q HN 0.537 nan 8.270 nan 0.000 0.433 408 L N 0.549 121.754 121.223 -0.030 0.000 2.362 408 L HA -0.148 4.173 4.340 -0.031 0.000 0.219 408 L C 1.971 178.820 176.870 -0.036 0.000 1.134 408 L CA 0.478 55.296 54.840 -0.037 0.000 0.807 408 L CB -0.271 41.761 42.059 -0.044 0.000 0.927 408 L HN 0.296 nan 8.230 nan 0.000 0.447 409 L N -0.380 120.825 121.223 -0.031 0.000 2.353 409 L HA -0.098 4.223 4.340 -0.031 0.000 0.220 409 L C 2.101 178.956 176.870 -0.025 0.000 1.133 409 L CA 0.900 55.724 54.840 -0.028 0.000 0.798 409 L CB -0.569 41.475 42.059 -0.025 0.000 0.922 409 L HN 0.294 nan 8.230 nan 0.000 0.445 410 G N -1.263 107.522 108.800 -0.026 0.000 3.233 410 G HA2 -0.012 3.929 3.960 -0.031 0.000 0.227 410 G HA3 -0.012 3.929 3.960 -0.031 0.000 0.227 410 G C 0.577 175.463 174.900 -0.023 0.000 1.175 410 G CA -0.083 45.003 45.100 -0.023 0.000 0.781 410 G HN 0.192 nan 8.290 nan 0.000 0.542 411 S N -0.308 115.375 115.700 -0.028 0.000 2.593 411 S HA 0.132 4.583 4.470 -0.031 0.000 0.269 411 S C 0.896 175.480 174.600 -0.025 0.000 1.334 411 S CA -0.375 57.806 58.200 -0.030 0.000 1.015 411 S CB 0.900 64.075 63.200 -0.042 0.000 0.912 411 S HN 0.204 nan 8.310 nan 0.000 0.541 412 D N 0.754 121.140 120.400 -0.024 0.000 2.354 412 D HA 0.068 4.690 4.640 -0.031 0.000 0.209 412 D C -0.055 176.234 176.300 -0.018 0.000 1.015 412 D CA 0.343 54.333 54.000 -0.018 0.000 0.867 412 D CB -0.013 40.777 40.800 -0.016 0.000 0.933 412 D HN 0.586 nan 8.370 nan 0.000 0.520 413 D N 1.430 121.813 120.400 -0.027 0.000 2.316 413 D HA -0.004 4.618 4.640 -0.031 0.000 0.245 413 D C 1.544 177.824 176.300 -0.032 0.000 1.171 413 D CA -0.442 53.540 54.000 -0.030 0.000 0.856 413 D CB 1.071 41.843 40.800 -0.046 0.000 1.090 413 D HN -0.201 nan 8.370 nan 0.000 0.476 414 I N 4.225 124.787 120.570 -0.013 0.000 2.127 414 I HA -0.301 3.850 4.170 -0.031 0.000 0.241 414 I C 1.852 177.959 176.117 -0.016 0.000 1.075 414 I CA 1.263 62.562 61.300 -0.001 0.000 1.334 414 I CB -1.046 36.969 38.000 0.025 0.000 1.040 414 I HN 0.542 nan 8.210 nan 0.000 0.405 415 N N 0.091 118.776 118.700 -0.026 0.000 2.205 415 N HA -0.138 4.584 4.740 -0.031 0.000 0.186 415 N C 1.926 177.282 175.510 -0.256 0.000 1.015 415 N CA 0.852 53.837 53.050 -0.108 0.000 0.862 415 N CB 0.076 38.507 38.487 -0.093 0.000 0.986 415 N HN 0.136 nan 8.380 nan 0.000 0.429 416 V N 0.475 120.276 119.914 -0.187 0.000 2.307 416 V HA -0.161 3.940 4.120 -0.031 0.000 0.245 416 V C 2.222 178.240 176.094 -0.128 0.000 1.045 416 V CA 1.236 63.425 62.300 -0.185 0.000 1.024 416 V CB -0.369 31.379 31.823 -0.125 0.000 0.651 416 V HN 0.127 nan 8.190 nan 0.000 0.449 417 V N 0.040 119.906 119.914 -0.080 0.000 2.343 417 V HA -0.276 3.825 4.120 -0.031 0.000 0.247 417 V C 2.592 178.664 176.094 -0.037 0.000 1.051 417 V CA 2.613 64.885 62.300 -0.048 0.000 1.036 417 V CB -1.082 30.725 31.823 -0.027 0.000 0.654 417 V HN 0.623 nan 8.190 nan 0.000 0.451 418 T N -1.004 113.532 114.554 -0.031 0.000 2.684 418 T HA -0.248 4.084 4.350 -0.031 0.000 0.267 418 T C 1.941 176.642 174.700 0.002 0.000 1.036 418 T CA 2.044 64.149 62.100 0.008 0.000 1.148 418 T CB -0.521 68.381 68.868 0.057 0.000 0.863 418 T HN 0.545 nan 8.240 nan 0.000 0.436 419 C N 1.459 120.718 119.300 -0.068 0.000 2.457 419 C HA 0.208 4.649 4.460 -0.031 0.000 0.278 419 C C 3.234 178.201 174.990 -0.039 0.000 1.309 419 C CA 0.096 59.077 59.018 -0.062 0.000 1.735 419 C CB -1.438 26.176 27.740 -0.209 0.000 1.992 419 C HN 0.659 nan 8.230 nan 0.000 0.493 420 A N 0.821 123.607 122.820 -0.056 0.000 1.883 420 A HA 0.006 4.307 4.320 -0.031 0.000 0.217 420 A C 2.372 179.947 177.584 -0.015 0.000 1.186 420 A CA 2.215 54.230 52.037 -0.037 0.000 0.624 420 A CB -0.958 18.017 19.000 -0.042 0.000 0.822 420 A HN 0.564 nan 8.150 nan 0.000 0.444 421 A N -0.592 122.223 122.820 -0.010 0.000 1.877 421 A HA 0.139 4.440 4.320 -0.031 0.000 0.216 421 A C 2.437 180.028 177.584 0.011 0.000 1.186 421 A CA 1.938 53.975 52.037 -0.001 0.000 0.620 421 A CB -1.418 17.584 19.000 0.003 0.000 0.822 421 A HN 0.752 nan 8.150 nan 0.000 0.443 422 G N 0.032 108.848 108.800 0.026 0.000 2.418 422 G HA2 -0.180 3.761 3.960 -0.031 0.000 0.217 422 G HA3 -0.180 3.761 3.960 -0.031 0.000 0.217 422 G C 1.515 176.442 174.900 0.045 0.000 1.158 422 G CA 1.153 46.279 45.100 0.044 0.000 0.771 422 G HN 0.490 nan 8.290 nan 0.000 0.545 423 I N 0.229 120.820 120.570 0.035 0.000 2.252 423 I HA -0.094 4.057 4.170 -0.031 0.000 0.245 423 I C 2.692 178.827 176.117 0.031 0.000 1.102 423 I CA 0.564 61.884 61.300 0.033 0.000 1.385 423 I CB -0.237 37.774 38.000 0.020 0.000 1.064 423 I HN 0.111 nan 8.210 nan 0.000 0.414 424 L N -0.105 121.130 121.223 0.020 0.000 2.046 424 L HA -0.233 4.089 4.340 -0.031 0.000 0.208 424 L C 2.781 179.677 176.870 0.043 0.000 1.077 424 L CA 1.419 56.271 54.840 0.020 0.000 0.747 424 L CB -0.544 41.517 42.059 0.004 0.000 0.896 424 L HN 0.252 nan 8.230 nan 0.000 0.432 425 S N -0.010 115.712 115.700 0.037 0.000 2.356 425 S HA -0.178 4.273 4.470 -0.031 0.000 0.223 425 S C 1.850 176.561 174.600 0.184 0.000 1.032 425 S CA 1.645 59.874 58.200 0.049 0.000 1.005 425 S CB -0.171 63.025 63.200 -0.006 0.000 0.867 425 S HN 0.437 nan 8.310 nan 0.000 0.449 426 N N 1.327 120.100 118.700 0.123 0.000 2.171 426 N HA 0.069 4.791 4.740 -0.031 0.000 0.184 426 N C 1.723 177.279 175.510 0.078 0.000 1.021 426 N CA 1.011 54.128 53.050 0.112 0.000 0.854 426 N CB -0.576 37.956 38.487 0.074 0.000 0.994 426 N HN 0.410 nan 8.380 nan 0.000 0.426 427 L N 0.741 121.998 121.223 0.057 0.000 2.275 427 L HA -0.052 4.270 4.340 -0.031 0.000 0.215 427 L C 1.587 178.468 176.870 0.018 0.000 1.119 427 L CA 1.110 55.964 54.840 0.023 0.000 0.790 427 L CB -0.621 41.443 42.059 0.009 0.000 0.919 427 L HN 0.269 nan 8.230 nan 0.000 0.443 428 T N -4.660 109.939 114.554 0.075 0.000 3.163 428 T HA 0.037 4.368 4.350 -0.031 0.000 0.252 428 T C 0.547 175.277 174.700 0.049 0.000 1.056 428 T CA -0.429 61.718 62.100 0.079 0.000 0.947 428 T CB -0.661 68.288 68.868 0.135 0.000 1.016 428 T HN 0.216 nan 8.240 nan 0.000 0.554 429 C N 3.369 122.651 119.300 -0.030 0.000 2.442 429 C HA 0.374 4.816 4.460 -0.031 0.000 0.362 429 C C 0.926 175.818 174.990 -0.165 0.000 1.242 429 C CA -0.518 58.332 59.018 -0.280 0.000 1.741 429 C CB -1.964 25.677 27.740 -0.165 0.000 2.378 429 C HN 0.738 nan 8.230 nan 0.000 0.549 430 N N 3.082 121.680 118.700 -0.169 0.000 2.708 430 N HA -0.200 4.521 4.740 -0.031 0.000 0.251 430 N C -0.589 174.908 175.510 -0.022 0.000 1.123 430 N CA 1.150 54.161 53.050 -0.064 0.000 0.739 430 N CB -1.277 37.179 38.487 -0.050 0.000 1.113 430 N HN 0.889 nan 8.380 nan 0.000 0.561 431 N N 0.516 119.188 118.700 -0.046 0.000 2.626 431 N HA 0.092 4.813 4.740 -0.031 0.000 0.249 431 N C 1.055 176.501 175.510 -0.108 0.000 1.021 431 N CA -0.477 52.519 53.050 -0.089 0.000 0.886 431 N CB 0.388 38.807 38.487 -0.113 0.000 1.149 431 N HN 0.215 nan 8.380 nan 0.000 0.517 432 Y N 3.270 123.549 120.300 -0.035 0.000 2.256 432 Y HA -0.028 4.503 4.550 -0.031 0.000 0.288 432 Y C 1.552 177.419 175.900 -0.055 0.000 1.155 432 Y CA 1.269 59.346 58.100 -0.038 0.000 1.203 432 Y CB -0.109 38.371 38.460 0.032 0.000 0.980 432 Y HN 0.254 nan 8.280 nan 0.000 0.530 433 K N 0.384 120.309 120.400 -0.792 0.000 2.026 433 K HA -0.148 4.154 4.320 -0.031 0.000 0.208 433 K C 1.732 178.204 176.600 -0.214 0.000 1.048 433 K CA 1.506 57.504 56.287 -0.482 0.000 0.929 433 K CB -0.245 31.932 32.500 -0.538 0.000 0.713 433 K HN 0.358 nan 8.250 nan 0.000 0.439 434 N N 1.195 119.774 118.700 -0.203 0.000 2.188 434 N HA -0.115 4.607 4.740 -0.031 0.000 0.184 434 N C 1.470 176.912 175.510 -0.115 0.000 1.018 434 N CA 1.141 54.117 53.050 -0.123 0.000 0.858 434 N CB -0.051 38.378 38.487 -0.096 0.000 0.989 434 N HN 0.202 nan 8.380 nan 0.000 0.426 435 K N 0.148 120.448 120.400 -0.167 0.000 2.057 435 K HA 0.012 4.313 4.320 -0.031 0.000 0.207 435 K C 1.895 178.342 176.600 -0.255 0.000 1.049 435 K CA 0.863 56.985 56.287 -0.274 0.000 0.931 435 K CB -0.041 32.130 32.500 -0.549 0.000 0.714 435 K HN 0.111 nan 8.250 nan 0.000 0.440 436 M N 0.113 119.622 119.600 -0.150 0.000 2.132 436 M HA -0.109 4.352 4.480 -0.031 0.000 0.263 436 M C 2.330 178.640 176.300 0.016 0.000 1.065 436 M CA 1.392 56.702 55.300 0.016 0.000 1.122 436 M CB -0.641 32.026 32.600 0.112 0.000 1.365 436 M HN 0.194 nan 8.290 nan 0.000 0.411 437 M N 0.324 119.914 119.600 -0.016 0.000 2.175 437 M HA -0.076 4.386 4.480 -0.031 0.000 0.264 437 M C 1.882 178.177 176.300 -0.008 0.000 1.063 437 M CA 1.571 56.865 55.300 -0.010 0.000 1.119 437 M CB -0.700 31.883 32.600 -0.028 0.000 1.377 437 M HN 0.008 nan 8.290 nan 0.000 0.415 438 V N -0.832 119.070 119.914 -0.020 0.000 2.427 438 V HA -0.301 3.800 4.120 -0.031 0.000 0.248 438 V C 2.471 178.571 176.094 0.009 0.000 1.051 438 V CA 1.829 64.122 62.300 -0.011 0.000 1.048 438 V CB -1.019 30.793 31.823 -0.018 0.000 0.666 438 V HN 0.644 nan 8.190 nan 0.000 0.456 439 C N -0.623 118.694 119.300 0.028 0.000 2.446 439 C HA -0.179 4.262 4.460 -0.031 0.000 0.277 439 C C 2.849 177.871 174.990 0.054 0.000 1.275 439 C CA 1.379 60.436 59.018 0.066 0.000 1.727 439 C CB -0.934 26.886 27.740 0.134 0.000 2.010 439 C HN 0.672 nan 8.230 nan 0.000 0.486 440 Q N 0.925 120.753 119.800 0.047 0.000 2.152 440 Q HA -0.189 4.132 4.340 -0.031 0.000 0.206 440 Q C 1.613 177.628 176.000 0.025 0.000 0.985 440 Q CA 2.260 58.086 55.803 0.038 0.000 0.863 440 Q CB -0.016 28.741 28.738 0.032 0.000 0.904 440 Q HN 0.656 nan 8.270 nan 0.000 0.422 441 V N -2.972 116.951 119.914 0.014 0.000 3.331 441 V HA 0.470 4.571 4.120 -0.031 0.000 0.332 441 V C 0.720 176.813 176.094 -0.002 0.000 1.341 441 V CA 0.356 62.659 62.300 0.005 0.000 1.218 441 V CB -0.306 31.515 31.823 -0.003 0.000 1.152 441 V HN 0.402 nan 8.190 nan 0.000 0.445 442 G N -0.085 108.717 108.800 0.003 0.000 2.160 442 G HA2 -0.197 3.744 3.960 -0.031 0.000 0.244 442 G HA3 -0.197 3.744 3.960 -0.031 0.000 0.244 442 G C 0.895 175.772 174.900 -0.039 0.000 1.022 442 G CA 0.278 45.367 45.100 -0.019 0.000 0.741 442 G HN 1.164 nan 8.290 nan 0.000 0.508 443 G N 0.105 108.896 108.800 -0.014 0.000 2.422 443 G HA2 -0.050 3.891 3.960 -0.031 0.000 0.218 443 G HA3 -0.050 3.891 3.960 -0.031 0.000 0.218 443 G C 1.738 176.626 174.900 -0.020 0.000 1.146 443 G CA 1.389 46.479 45.100 -0.016 0.000 0.769 443 G HN 0.479 nan 8.290 nan 0.000 0.547 444 I N 1.166 121.735 120.570 -0.003 0.000 2.142 444 I HA -0.149 4.002 4.170 -0.031 0.000 0.240 444 I C 2.526 178.601 176.117 -0.069 0.000 1.078 444 I CA 1.591 62.900 61.300 0.014 0.000 1.343 444 I CB -1.194 36.862 38.000 0.094 0.000 1.046 444 I HN 0.393 nan 8.210 nan 0.000 0.405 445 E N 1.053 121.101 120.200 -0.253 0.000 2.077 445 E HA -0.202 4.130 4.350 -0.031 0.000 0.193 445 E C 2.278 178.755 176.600 -0.206 0.000 0.989 445 E CA 1.467 57.569 56.400 -0.496 0.000 0.800 445 E CB 0.019 29.219 29.700 -0.834 0.000 0.746 445 E HN 0.416 nan 8.360 nan 0.000 0.452 446 A N 0.863 123.605 122.820 -0.131 0.000 1.933 446 A HA -0.140 4.161 4.320 -0.031 0.000 0.218 446 A C 2.181 179.738 177.584 -0.044 0.000 1.175 446 A CA 1.160 53.154 52.037 -0.072 0.000 0.628 446 A CB -0.556 18.413 19.000 -0.052 0.000 0.814 446 A HN 0.330 nan 8.150 nan 0.000 0.444 447 L N -0.792 120.410 121.223 -0.035 0.000 2.109 447 L HA -0.107 4.215 4.340 -0.031 0.000 0.207 447 L C 2.495 179.365 176.870 -0.000 0.000 1.086 447 L CA 0.699 55.531 54.840 -0.013 0.000 0.760 447 L CB -0.414 41.642 42.059 -0.005 0.000 0.910 447 L HN 0.234 nan 8.230 nan 0.000 0.437 448 V N -0.089 119.827 119.914 0.004 0.000 2.295 448 V HA -0.287 3.814 4.120 -0.031 0.000 0.246 448 V C 2.596 178.708 176.094 0.030 0.000 1.049 448 V CA 1.752 64.073 62.300 0.035 0.000 1.024 448 V CB -0.616 31.251 31.823 0.074 0.000 0.648 448 V HN 0.399 nan 8.190 nan 0.000 0.447 449 R N -0.313 120.192 120.500 0.007 0.000 2.105 449 R HA -0.153 4.168 4.340 -0.031 0.000 0.239 449 R C 2.416 178.720 176.300 0.006 0.000 1.135 449 R CA 1.966 58.071 56.100 0.008 0.000 0.967 449 R CB -0.694 29.599 30.300 -0.012 0.000 0.861 449 R HN 0.517 nan 8.270 nan 0.000 0.442 450 T N 0.497 115.051 114.554 0.000 0.000 2.708 450 T HA -0.104 4.227 4.350 -0.031 0.000 0.266 450 T C 1.963 176.669 174.700 0.011 0.000 1.037 450 T CA 1.373 63.473 62.100 0.001 0.000 1.146 450 T CB -0.166 68.700 68.868 -0.003 0.000 0.865 450 T HN -0.001 nan 8.240 nan 0.000 0.435 451 V N 1.498 121.422 119.914 0.016 0.000 2.343 451 V HA -0.128 3.973 4.120 -0.031 0.000 0.247 451 V C 2.478 178.587 176.094 0.026 0.000 1.051 451 V CA 1.474 63.788 62.300 0.023 0.000 1.036 451 V CB -0.681 31.159 31.823 0.030 0.000 0.654 451 V HN 0.429 nan 8.190 nan 0.000 0.451 452 L N -0.498 120.742 121.223 0.028 0.000 2.056 452 L HA -0.165 4.156 4.340 -0.031 0.000 0.207 452 L C 2.730 179.610 176.870 0.017 0.000 1.078 452 L CA 1.805 56.661 54.840 0.027 0.000 0.749 452 L CB -0.567 41.511 42.059 0.032 0.000 0.901 452 L HN 0.232 nan 8.230 nan 0.000 0.433 453 R N 0.198 120.706 120.500 0.013 0.000 2.148 453 R HA -0.128 4.193 4.340 -0.031 0.000 0.227 453 R C 2.253 178.560 176.300 0.011 0.000 1.103 453 R CA 1.136 57.241 56.100 0.008 0.000 0.983 453 R CB -0.115 30.187 30.300 0.004 0.000 0.874 453 R HN 0.340 nan 8.270 nan 0.000 0.451 454 A N 0.344 123.172 122.820 0.015 0.000 1.969 454 A HA 0.091 4.392 4.320 -0.031 0.000 0.218 454 A C 1.517 179.114 177.584 0.021 0.000 1.169 454 A CA 1.452 53.500 52.037 0.019 0.000 0.635 454 A CB -0.811 18.203 19.000 0.022 0.000 0.810 454 A HN 0.622 nan 8.150 nan 0.000 0.445 455 G N -0.320 108.492 108.800 0.020 0.000 2.596 455 G HA2 -0.365 3.576 3.960 -0.031 0.000 0.304 455 G HA3 -0.365 3.576 3.960 -0.031 0.000 0.304 455 G C 0.353 175.267 174.900 0.024 0.000 1.189 455 G CA 0.524 45.635 45.100 0.019 0.000 0.986 455 G HN 0.378 nan 8.290 nan 0.000 0.548 456 D N 1.766 122.180 120.400 0.024 0.000 2.328 456 D HA 0.079 4.700 4.640 -0.031 0.000 0.226 456 D C 1.307 177.632 176.300 0.043 0.000 1.066 456 D CA 0.196 54.214 54.000 0.030 0.000 0.861 456 D CB 0.000 40.816 40.800 0.026 0.000 0.912 456 D HN 0.343 nan 8.370 nan 0.000 0.521 457 R N 1.352 121.875 120.500 0.039 0.000 2.441 457 R HA 0.096 4.417 4.340 -0.031 0.000 0.300 457 R C 0.918 177.248 176.300 0.050 0.000 1.284 457 R CA 0.043 56.170 56.100 0.044 0.000 1.069 457 R CB 0.178 30.501 30.300 0.038 0.000 1.087 457 R HN 0.166 nan 8.270 nan 0.000 0.519 458 E N 1.023 121.260 120.200 0.062 0.000 2.338 458 E HA -0.174 4.157 4.350 -0.031 0.000 0.197 458 E C 0.568 177.204 176.600 0.060 0.000 1.007 458 E CA 0.650 57.091 56.400 0.068 0.000 0.849 458 E CB 0.215 29.972 29.700 0.096 0.000 0.774 458 E HN 0.502 nan 8.360 nan 0.000 0.506 459 D N 0.313 120.747 120.400 0.057 0.000 2.264 459 D HA -0.084 4.537 4.640 -0.031 0.000 0.208 459 D C 1.773 178.108 176.300 0.058 0.000 0.966 459 D CA 0.876 54.912 54.000 0.061 0.000 0.864 459 D CB 0.209 41.052 40.800 0.071 0.000 0.933 459 D HN 0.295 nan 8.370 nan 0.000 0.499 460 I N 0.508 121.107 120.570 0.048 0.000 2.729 460 I HA -0.137 4.014 4.170 -0.031 0.000 0.256 460 I C 2.571 178.707 176.117 0.031 0.000 1.115 460 I CA 0.872 62.194 61.300 0.036 0.000 1.446 460 I CB -0.321 37.696 38.000 0.029 0.000 1.176 460 I HN -0.036 nan 8.210 nan 0.000 0.446 461 T N -1.123 113.452 114.554 0.035 0.000 2.746 461 T HA -0.250 4.082 4.350 -0.031 0.000 0.267 461 T C 1.670 176.390 174.700 0.032 0.000 1.039 461 T CA 1.652 63.772 62.100 0.033 0.000 1.142 461 T CB -0.467 68.424 68.868 0.039 0.000 0.866 461 T HN 0.403 nan 8.240 nan 0.000 0.444 462 E N 2.353 122.579 120.200 0.042 0.000 2.038 462 E HA -0.114 4.217 4.350 -0.031 0.000 0.195 462 E C -0.260 176.353 176.600 0.021 0.000 1.000 462 E CA 1.434 57.859 56.400 0.043 0.000 0.803 462 E CB -0.662 29.074 29.700 0.060 0.000 0.750 462 E HN 0.472 nan 8.360 nan 0.000 0.448 463 P HA -0.078 nan 4.420 nan 0.000 0.221 463 P C 0.965 178.250 177.300 -0.026 0.000 1.150 463 P CA 1.654 64.756 63.100 0.002 0.000 0.800 463 P CB 0.073 31.787 31.700 0.024 0.000 0.787 464 A N 0.225 123.039 122.820 -0.011 0.000 1.929 464 A HA -0.085 4.216 4.320 -0.031 0.000 0.216 464 A C 2.238 179.805 177.584 -0.029 0.000 1.176 464 A CA 1.055 53.082 52.037 -0.017 0.000 0.628 464 A CB -1.211 17.789 19.000 -0.000 0.000 0.816 464 A HN 0.013 nan 8.150 nan 0.000 0.444 465 I N -0.186 120.373 120.570 -0.019 0.000 2.315 465 I HA -0.209 3.942 4.170 -0.031 0.000 0.248 465 I C 2.487 178.565 176.117 -0.065 0.000 1.117 465 I CA 0.857 62.148 61.300 -0.016 0.000 1.404 465 I CB -1.493 36.515 38.000 0.013 0.000 1.071 465 I HN 0.356 nan 8.210 nan 0.000 0.419 466 C N 0.729 119.962 119.300 -0.112 0.000 2.446 466 C HA -0.076 4.365 4.460 -0.031 0.000 0.277 466 C C 3.138 177.798 174.990 -0.550 0.000 1.275 466 C CA 0.846 59.702 59.018 -0.270 0.000 1.727 466 C CB -1.137 26.468 27.740 -0.224 0.000 2.010 466 C HN 0.581 nan 8.230 nan 0.000 0.486 467 A N 0.511 123.131 122.820 -0.333 0.000 1.865 467 A HA -0.152 4.149 4.320 -0.031 0.000 0.217 467 A C 2.101 179.612 177.584 -0.122 0.000 1.191 467 A CA 1.607 53.502 52.037 -0.236 0.000 0.623 467 A CB -0.743 18.207 19.000 -0.084 0.000 0.826 467 A HN 0.602 nan 8.150 nan 0.000 0.444 468 L N -1.110 120.072 121.223 -0.067 0.000 2.127 468 L HA -0.206 4.115 4.340 -0.031 0.000 0.211 468 L C 2.821 179.707 176.870 0.026 0.000 1.089 468 L CA 1.729 56.570 54.840 0.002 0.000 0.757 468 L CB -0.452 41.615 42.059 0.013 0.000 0.899 468 L HN 0.488 nan 8.230 nan 0.000 0.434 469 R N -0.462 120.029 120.500 -0.015 0.000 2.075 469 R HA -0.161 4.160 4.340 -0.031 0.000 0.232 469 R C 2.243 178.646 176.300 0.171 0.000 1.126 469 R CA 1.609 57.745 56.100 0.060 0.000 0.963 469 R CB -0.269 30.059 30.300 0.047 0.000 0.858 469 R HN 0.505 nan 8.270 nan 0.000 0.435 470 H N -0.130 118.977 119.070 0.061 0.000 2.353 470 H HA -0.084 4.453 4.556 -0.031 0.000 0.300 470 H C 2.129 177.504 175.328 0.079 0.000 1.090 470 H CA 1.239 57.322 56.048 0.060 0.000 1.327 470 H CB 0.047 29.829 29.762 0.034 0.000 1.383 470 H HN 0.188 nan 8.280 nan 0.000 0.508 471 L N 0.696 122.037 121.223 0.197 0.000 2.291 471 L HA -0.072 4.249 4.340 -0.031 0.000 0.214 471 L C 1.688 178.736 176.870 0.297 0.000 1.120 471 L CA 1.087 56.040 54.840 0.188 0.000 0.799 471 L CB -0.140 41.991 42.059 0.120 0.000 0.925 471 L HN 0.371 nan 8.230 nan 0.000 0.446 472 T N -4.559 110.115 114.554 0.199 0.000 3.273 472 T HA 0.218 4.550 4.350 -0.031 0.000 0.254 472 T C 0.290 175.068 174.700 0.130 0.000 1.002 472 T CA -0.261 61.925 62.100 0.145 0.000 0.913 472 T CB 0.191 69.115 68.868 0.094 0.000 1.056 472 T HN 0.088 nan 8.240 nan 0.000 0.576 473 S N 0.921 116.739 115.700 0.198 0.000 2.535 473 S HA 0.481 4.933 4.470 -0.031 0.000 0.272 473 S C -0.720 174.002 174.600 0.204 0.000 1.149 473 S CA -0.851 57.440 58.200 0.153 0.000 0.888 473 S CB 0.951 64.229 63.200 0.131 0.000 1.110 473 S HN 0.468 nan 8.310 nan 0.000 0.463 474 R N 2.853 123.423 120.500 0.116 0.000 3.188 474 R HA -0.155 4.166 4.340 -0.031 0.000 0.247 474 R C -0.181 176.242 176.300 0.206 0.000 0.918 474 R CA 1.652 57.820 56.100 0.114 0.000 0.629 474 R CB -2.293 28.065 30.300 0.096 0.000 1.087 474 R HN 0.870 nan 8.270 nan 0.000 0.462 475 H N -2.950 116.142 119.070 0.036 0.000 2.969 475 H HA 0.080 4.617 4.556 -0.031 0.000 0.304 475 H C 0.053 175.396 175.328 0.025 0.000 1.400 475 H CA -0.769 55.306 56.048 0.045 0.000 1.182 475 H CB 0.513 30.342 29.762 0.112 0.000 1.865 475 H HN 0.038 nan 8.280 nan 0.000 0.512 476 Q N -0.083 119.720 119.800 0.005 0.000 2.062 476 Q HA -0.163 4.158 4.340 -0.031 0.000 0.209 476 Q C 0.535 176.411 176.000 -0.207 0.000 0.996 476 Q CA 2.180 57.941 55.803 -0.070 0.000 0.859 476 Q CB 0.062 28.822 28.738 0.036 0.000 0.920 476 Q HN 0.530 nan 8.270 nan 0.000 0.415 477 E N -0.368 119.655 120.200 -0.295 0.000 2.445 477 E HA 0.110 4.441 4.350 -0.031 0.000 0.189 477 E C 1.297 177.614 176.600 -0.472 0.000 1.069 477 E CA 0.350 56.608 56.400 -0.236 0.000 0.871 477 E CB 0.141 29.918 29.700 0.128 0.000 0.991 477 E HN 0.316 nan 8.360 nan 0.000 0.481 478 A N 2.135 124.410 122.820 -0.909 0.000 1.865 478 A HA -0.237 4.064 4.320 -0.031 0.000 0.217 478 A C 2.035 179.529 177.584 -0.150 0.000 1.191 478 A CA 1.580 53.347 52.037 -0.449 0.000 0.623 478 A CB -0.196 18.624 19.000 -0.299 0.000 0.826 478 A HN 0.193 nan 8.150 nan 0.000 0.444 479 E N 0.491 120.608 120.200 -0.139 0.000 2.077 479 E HA -0.260 4.072 4.350 -0.031 0.000 0.193 479 E C 1.923 178.490 176.600 -0.054 0.000 0.989 479 E CA 1.741 58.096 56.400 -0.075 0.000 0.800 479 E CB -1.001 28.656 29.700 -0.071 0.000 0.746 479 E HN 0.801 nan 8.360 nan 0.000 0.452 480 M N 1.434 121.001 119.600 -0.055 0.000 2.159 480 M HA 0.102 4.563 4.480 -0.031 0.000 0.263 480 M C 2.349 178.651 176.300 0.002 0.000 1.063 480 M CA 2.225 57.510 55.300 -0.025 0.000 1.110 480 M CB -0.661 31.931 32.600 -0.012 0.000 1.374 480 M HN 0.021 nan 8.290 nan 0.000 0.411 481 A N 0.051 122.882 122.820 0.018 0.000 1.902 481 A HA -0.195 4.106 4.320 -0.031 0.000 0.217 481 A C 2.167 179.778 177.584 0.046 0.000 1.181 481 A CA 1.969 54.045 52.037 0.065 0.000 0.623 481 A CB -0.936 18.137 19.000 0.122 0.000 0.818 481 A HN 0.733 nan 8.150 nan 0.000 0.443 482 Q N -0.549 119.263 119.800 0.020 0.000 2.096 482 Q HA -0.185 4.136 4.340 -0.031 0.000 0.204 482 Q C 2.189 178.183 176.000 -0.009 0.000 0.982 482 Q CA 1.594 57.403 55.803 0.011 0.000 0.850 482 Q CB -0.251 28.485 28.738 -0.005 0.000 0.901 482 Q HN 0.806 nan 8.270 nan 0.000 0.422 483 N N -0.136 118.548 118.700 -0.026 0.000 2.171 483 N HA -0.122 4.599 4.740 -0.031 0.000 0.184 483 N C 1.699 177.170 175.510 -0.064 0.000 1.021 483 N CA 1.019 54.038 53.050 -0.053 0.000 0.854 483 N CB 0.030 38.482 38.487 -0.059 0.000 0.994 483 N HN 0.212 nan 8.380 nan 0.000 0.426 484 A N 0.879 123.681 122.820 -0.029 0.000 1.972 484 A HA -0.062 4.239 4.320 -0.031 0.000 0.219 484 A C 2.400 179.995 177.584 0.018 0.000 1.169 484 A CA 1.007 53.028 52.037 -0.026 0.000 0.635 484 A CB -0.685 18.377 19.000 0.105 0.000 0.810 484 A HN 0.201 nan 8.150 nan 0.000 0.446 485 V N -0.016 119.928 119.914 0.049 0.000 2.332 485 V HA -0.272 3.829 4.120 -0.031 0.000 0.248 485 V C 2.651 178.743 176.094 -0.004 0.000 1.055 485 V CA 2.344 64.683 62.300 0.064 0.000 1.038 485 V CB -0.759 31.095 31.823 0.051 0.000 0.651 485 V HN 0.681 nan 8.190 nan 0.000 0.450 486 R N -0.234 120.225 120.500 -0.068 0.000 2.075 486 R HA -0.089 4.232 4.340 -0.031 0.000 0.232 486 R C 2.274 178.402 176.300 -0.287 0.000 1.126 486 R CA 1.426 57.444 56.100 -0.137 0.000 0.963 486 R CB -0.235 29.991 30.300 -0.124 0.000 0.858 486 R HN 0.455 nan 8.270 nan 0.000 0.435 487 L N -0.175 120.858 121.223 -0.316 0.000 2.131 487 L HA -0.160 4.161 4.340 -0.031 0.000 0.210 487 L C 1.495 178.036 176.870 -0.549 0.000 1.092 487 L CA 0.928 55.482 54.840 -0.477 0.000 0.759 487 L CB -0.426 41.352 42.059 -0.468 0.000 0.903 487 L HN 0.312 nan 8.230 nan 0.000 0.435 488 H N -1.073 117.924 119.070 -0.121 0.000 2.567 488 H HA 0.081 4.618 4.556 -0.031 0.000 0.294 488 H C -0.238 175.190 175.328 0.167 0.000 1.050 488 H CA -0.310 55.770 56.048 0.053 0.000 1.168 488 H CB -0.256 29.542 29.762 0.060 0.000 1.422 488 H HN 0.262 nan 8.280 nan 0.000 0.562 489 Y N -0.575 119.766 120.300 0.069 0.000 3.389 489 Y HA -0.249 4.282 4.550 -0.031 0.000 0.213 489 Y C 1.804 177.736 175.900 0.054 0.000 1.272 489 Y CA 0.521 58.650 58.100 0.048 0.000 1.444 489 Y CB -1.693 36.792 38.460 0.042 0.000 1.445 489 Y HN 0.391 nan 8.280 nan 0.000 0.583 490 G N -0.743 108.125 108.800 0.114 0.000 2.662 490 G HA2 0.035 3.976 3.960 -0.031 0.000 0.212 490 G HA3 0.035 3.976 3.960 -0.031 0.000 0.212 490 G C 1.427 176.369 174.900 0.071 0.000 1.141 490 G CA 0.510 45.669 45.100 0.098 0.000 0.797 490 G HN 0.434 nan 8.290 nan 0.000 0.531 491 L N 0.786 122.038 121.223 0.048 0.000 2.012 491 L HA -0.083 4.238 4.340 -0.031 0.000 0.210 491 L C 0.090 176.995 176.870 0.058 0.000 1.073 491 L CA 1.461 56.328 54.840 0.045 0.000 0.748 491 L CB -1.514 40.559 42.059 0.024 0.000 0.891 491 L HN 0.142 nan 8.230 nan 0.000 0.431 492 P HA -0.188 nan 4.420 nan 0.000 0.215 492 P C 2.008 179.342 177.300 0.057 0.000 1.157 492 P CA 1.297 64.435 63.100 0.063 0.000 0.874 492 P CB 0.033 31.778 31.700 0.075 0.000 0.790 493 V N -0.574 119.378 119.914 0.062 0.000 2.427 493 V HA -0.167 3.934 4.120 -0.031 0.000 0.248 493 V C 2.165 178.294 176.094 0.059 0.000 1.051 493 V CA 1.616 63.948 62.300 0.054 0.000 1.048 493 V CB -0.888 30.968 31.823 0.054 0.000 0.666 493 V HN -0.112 nan 8.190 nan 0.000 0.456 494 V N -0.122 119.830 119.914 0.062 0.000 2.332 494 V HA -0.227 3.874 4.120 -0.031 0.000 0.248 494 V C 2.479 178.617 176.094 0.074 0.000 1.055 494 V CA 2.303 64.640 62.300 0.062 0.000 1.038 494 V CB -0.413 31.445 31.823 0.058 0.000 0.651 494 V HN 0.470 nan 8.190 nan 0.000 0.450 495 V N -0.283 119.680 119.914 0.082 0.000 2.453 495 V HA -0.233 3.868 4.120 -0.031 0.000 0.247 495 V C 2.392 178.588 176.094 0.170 0.000 1.048 495 V CA 2.062 64.429 62.300 0.112 0.000 1.049 495 V CB -0.660 31.227 31.823 0.106 0.000 0.672 495 V HN 0.553 nan 8.190 nan 0.000 0.457 496 K N 0.231 120.700 120.400 0.116 0.000 2.103 496 K HA -0.149 4.152 4.320 -0.031 0.000 0.207 496 K C 1.998 178.693 176.600 0.159 0.000 1.048 496 K CA 1.439 57.789 56.287 0.105 0.000 0.930 496 K CB -0.211 32.307 32.500 0.029 0.000 0.716 496 K HN 0.413 nan 8.250 nan 0.000 0.444 497 L N 1.169 122.455 121.223 0.106 0.000 2.450 497 L HA -0.133 4.188 4.340 -0.031 0.000 0.224 497 L C 1.950 178.856 176.870 0.060 0.000 1.149 497 L CA 0.427 55.311 54.840 0.074 0.000 0.816 497 L CB -0.214 41.879 42.059 0.056 0.000 0.932 497 L HN 0.243 nan 8.230 nan 0.000 0.449 498 L N -1.527 119.745 121.223 0.083 0.000 2.395 498 L HA -0.056 4.265 4.340 -0.031 0.000 0.218 498 L C 0.668 177.421 176.870 -0.194 0.000 1.130 498 L CA 0.181 54.988 54.840 -0.054 0.000 0.826 498 L CB -0.384 41.610 42.059 -0.108 0.000 0.941 498 L HN 0.305 nan 8.230 nan 0.000 0.451 499 H N -1.574 117.461 119.070 -0.058 0.000 2.517 499 H HA 0.338 4.875 4.556 -0.031 0.000 0.346 499 H C -2.160 173.095 175.328 -0.121 0.000 1.222 499 H CA -2.163 53.834 56.048 -0.084 0.000 1.314 499 H CB -0.051 29.679 29.762 -0.054 0.000 1.609 499 H HN -0.238 nan 8.280 nan 0.000 0.571 500 P HA 0.009 nan 4.420 nan 0.000 0.270 500 P C -1.849 175.418 177.300 -0.055 0.000 1.223 500 P CA -0.863 62.175 63.100 -0.104 0.000 0.785 500 P CB 0.212 31.852 31.700 -0.099 0.000 0.923 501 P HA 0.056 nan 4.420 nan 0.000 0.249 501 P C -0.394 176.741 177.300 -0.275 0.000 1.241 501 P CA 0.453 63.455 63.100 -0.164 0.000 0.781 501 P CB -0.048 31.602 31.700 -0.082 0.000 1.088 502 S N 0.901 116.486 115.700 -0.191 0.000 2.563 502 S HA -0.002 4.449 4.470 -0.031 0.000 0.294 502 S C 0.454 174.843 174.600 -0.352 0.000 1.279 502 S CA 0.131 58.225 58.200 -0.176 0.000 1.069 502 S CB -0.224 62.920 63.200 -0.093 0.000 0.828 502 S HN 0.277 nan 8.310 nan 0.000 0.497 503 H N 1.053 120.059 119.070 -0.107 0.000 2.495 503 H HA 0.093 4.630 4.556 -0.031 0.000 0.350 503 H C 0.700 175.980 175.328 -0.081 0.000 1.202 503 H CA -0.555 55.410 56.048 -0.137 0.000 1.322 503 H CB 0.469 30.220 29.762 -0.020 0.000 1.544 503 H HN 0.804 nan 8.280 nan 0.000 0.565 504 W N 0.904 122.295 121.300 0.152 0.000 2.304 504 W HA -0.153 4.488 4.660 -0.032 0.000 0.315 504 W C -0.674 175.899 176.519 0.090 0.000 1.233 504 W CA 0.743 58.145 57.345 0.095 0.000 1.261 504 W CB -1.490 28.022 29.460 0.087 0.000 1.150 504 W HN 0.623 nan 8.180 nan 0.000 0.494 505 P HA -0.233 nan 4.420 nan 0.000 0.215 505 P C 1.688 179.096 177.300 0.180 0.000 1.157 505 P CA 1.467 64.703 63.100 0.226 0.000 0.874 505 P CB -0.321 31.485 31.700 0.176 0.000 0.790 506 L N -1.156 120.163 121.223 0.159 0.000 2.093 506 L HA -0.094 4.227 4.340 -0.031 0.000 0.208 506 L C 2.002 178.938 176.870 0.110 0.000 1.085 506 L CA 1.763 56.670 54.840 0.113 0.000 0.755 506 L CB -1.147 40.967 42.059 0.091 0.000 0.904 506 L HN -0.140 nan 8.230 nan 0.000 0.435 507 I N -0.052 120.598 120.570 0.132 0.000 2.226 507 I HA -0.289 3.862 4.170 -0.031 0.000 0.245 507 I C 2.473 178.700 176.117 0.184 0.000 1.100 507 I CA 1.390 62.772 61.300 0.137 0.000 1.374 507 I CB -1.179 36.915 38.000 0.156 0.000 1.057 507 I HN 0.422 nan 8.210 nan 0.000 0.413 508 K N 1.170 121.705 120.400 0.226 0.000 2.057 508 K HA -0.146 4.155 4.320 -0.031 0.000 0.207 508 K C 2.201 178.874 176.600 0.121 0.000 1.049 508 K CA 1.579 57.968 56.287 0.169 0.000 0.931 508 K CB 0.006 32.597 32.500 0.152 0.000 0.714 508 K HN 0.237 nan 8.250 nan 0.000 0.440 509 A N 0.336 123.222 122.820 0.111 0.000 1.930 509 A HA -0.108 4.193 4.320 -0.031 0.000 0.217 509 A C 2.123 179.750 177.584 0.072 0.000 1.175 509 A CA 2.025 54.112 52.037 0.083 0.000 0.627 509 A CB -0.847 18.192 19.000 0.066 0.000 0.815 509 A HN 0.423 nan 8.150 nan 0.000 0.443 510 T N -0.387 114.212 114.554 0.075 0.000 2.821 510 T HA -0.086 4.245 4.350 -0.031 0.000 0.267 510 T C 1.856 176.598 174.700 0.070 0.000 1.046 510 T CA 1.447 63.586 62.100 0.066 0.000 1.139 510 T CB -0.344 68.561 68.868 0.062 0.000 0.871 510 T HN 0.149 nan 8.240 nan 0.000 0.454 511 V N 1.523 121.486 119.914 0.081 0.000 2.343 511 V HA -0.098 4.004 4.120 -0.031 0.000 0.247 511 V C 2.859 178.998 176.094 0.075 0.000 1.051 511 V CA 1.948 64.296 62.300 0.080 0.000 1.036 511 V CB -1.346 30.534 31.823 0.094 0.000 0.654 511 V HN 0.589 nan 8.190 nan 0.000 0.451 512 G N -0.053 108.794 108.800 0.078 0.000 2.421 512 G HA2 -0.266 3.675 3.960 -0.031 0.000 0.216 512 G HA3 -0.266 3.675 3.960 -0.031 0.000 0.216 512 G C 1.582 176.526 174.900 0.073 0.000 1.171 512 G CA 1.189 46.336 45.100 0.078 0.000 0.775 512 G HN 0.445 nan 8.290 nan 0.000 0.543 513 L N 0.855 122.118 121.223 0.067 0.000 2.046 513 L HA 0.058 4.379 4.340 -0.031 0.000 0.208 513 L C 2.658 179.564 176.870 0.060 0.000 1.077 513 L CA 1.378 56.255 54.840 0.061 0.000 0.747 513 L CB -0.441 41.648 42.059 0.050 0.000 0.896 513 L HN 0.275 nan 8.230 nan 0.000 0.432 514 I N -0.726 119.880 120.570 0.060 0.000 2.286 514 I HA -0.303 3.848 4.170 -0.031 0.000 0.248 514 I C 2.710 178.861 176.117 0.057 0.000 1.115 514 I CA 1.297 62.633 61.300 0.059 0.000 1.392 514 I CB -0.360 37.676 38.000 0.060 0.000 1.065 514 I HN 0.336 nan 8.210 nan 0.000 0.418 515 R N 1.031 121.564 120.500 0.056 0.000 2.081 515 R HA -0.182 4.139 4.340 -0.031 0.000 0.235 515 R C 2.069 178.396 176.300 0.046 0.000 1.131 515 R CA 1.761 57.890 56.100 0.048 0.000 0.960 515 R CB -0.061 30.272 30.300 0.055 0.000 0.856 515 R HN 0.329 nan 8.270 nan 0.000 0.436 516 N N 0.444 119.176 118.700 0.054 0.000 2.171 516 N HA -0.097 4.624 4.740 -0.031 0.000 0.184 516 N C 1.762 177.299 175.510 0.045 0.000 1.021 516 N CA 1.072 54.153 53.050 0.051 0.000 0.854 516 N CB -0.203 38.323 38.487 0.065 0.000 0.994 516 N HN 0.205 nan 8.380 nan 0.000 0.426 517 L N 0.461 121.714 121.223 0.049 0.000 2.083 517 L HA -0.079 4.242 4.340 -0.031 0.000 0.209 517 L C 2.151 179.054 176.870 0.055 0.000 1.083 517 L CA 1.004 55.870 54.840 0.043 0.000 0.752 517 L CB -0.515 41.572 42.059 0.046 0.000 0.899 517 L HN 0.124 nan 8.230 nan 0.000 0.433 518 A N -0.037 122.832 122.820 0.083 0.000 2.125 518 A HA -0.122 4.180 4.320 -0.031 0.000 0.219 518 A C 2.202 179.891 177.584 0.176 0.000 1.156 518 A CA 1.062 53.193 52.037 0.157 0.000 0.671 518 A CB -0.578 18.477 19.000 0.092 0.000 0.794 518 A HN 0.407 nan 8.150 nan 0.000 0.459 519 L N -1.158 120.107 121.223 0.070 0.000 2.275 519 L HA -0.097 4.224 4.340 -0.031 0.000 0.215 519 L C 1.318 178.176 176.870 -0.020 0.000 1.119 519 L CA 0.113 54.973 54.840 0.034 0.000 0.790 519 L CB -0.495 41.568 42.059 0.007 0.000 0.919 519 L HN 0.510 nan 8.230 nan 0.000 0.443 520 C N 1.530 120.796 119.300 -0.058 0.000 2.349 520 C HA 0.246 4.688 4.460 -0.031 0.000 0.348 520 C C -0.596 174.202 174.990 -0.320 0.000 1.223 520 C CA -1.800 57.139 59.018 -0.132 0.000 1.746 520 C CB 0.338 28.024 27.740 -0.090 0.000 2.360 520 C HN 0.118 nan 8.230 nan 0.000 0.533 521 P HA -0.156 nan 4.420 nan 0.000 0.217 521 P C 1.358 178.354 177.300 -0.507 0.000 1.148 521 P CA 2.153 64.828 63.100 -0.709 0.000 0.834 521 P CB 0.103 31.618 31.700 -0.308 0.000 0.783 522 A N -1.019 121.645 122.820 -0.260 0.000 2.172 522 A HA -0.137 4.164 4.320 -0.031 0.000 0.216 522 A C 1.839 179.357 177.584 -0.110 0.000 1.154 522 A CA 1.301 53.249 52.037 -0.148 0.000 0.701 522 A CB -0.937 17.998 19.000 -0.108 0.000 0.789 522 A HN 0.161 nan 8.150 nan 0.000 0.465 523 N N -0.863 117.761 118.700 -0.125 0.000 2.373 523 N HA 0.021 4.742 4.740 -0.031 0.000 0.181 523 N C 1.118 176.683 175.510 0.091 0.000 1.082 523 N CA 0.437 53.476 53.050 -0.019 0.000 0.885 523 N CB -0.420 38.067 38.487 0.000 0.000 0.977 523 N HN 0.739 nan 8.380 nan 0.000 0.462 524 H N 0.822 119.895 119.070 0.005 0.000 2.290 524 H HA -0.067 4.470 4.556 -0.031 0.000 0.298 524 H C 1.960 177.305 175.328 0.028 0.000 1.087 524 H CA 1.399 57.458 56.048 0.018 0.000 1.291 524 H CB 0.271 30.047 29.762 0.024 0.000 1.369 524 H HN 0.220 nan 8.280 nan 0.000 0.492 525 A N 1.171 124.087 122.820 0.161 0.000 1.858 525 A HA -0.086 4.216 4.320 -0.031 0.000 0.216 525 A C -0.236 177.380 177.584 0.054 0.000 1.190 525 A CA 1.261 53.350 52.037 0.086 0.000 0.617 525 A CB -1.297 17.731 19.000 0.047 0.000 0.827 525 A HN 0.289 nan 8.150 nan 0.000 0.443 526 P HA -0.160 nan 4.420 nan 0.000 0.215 526 P C 1.473 178.798 177.300 0.043 0.000 1.157 526 P CA 0.990 64.107 63.100 0.028 0.000 0.874 526 P CB -0.161 31.545 31.700 0.009 0.000 0.790 527 L N -1.180 120.079 121.223 0.060 0.000 2.083 527 L HA -0.153 4.168 4.340 -0.031 0.000 0.209 527 L C 2.829 179.735 176.870 0.060 0.000 1.083 527 L CA 1.417 56.296 54.840 0.064 0.000 0.752 527 L CB -0.581 41.524 42.059 0.078 0.000 0.899 527 L HN -0.084 nan 8.230 nan 0.000 0.433 528 R N 0.703 121.239 120.500 0.060 0.000 2.066 528 R HA -0.174 4.148 4.340 -0.031 0.000 0.232 528 R C 2.042 178.368 176.300 0.042 0.000 1.131 528 R CA 1.575 57.706 56.100 0.052 0.000 0.955 528 R CB -0.111 30.222 30.300 0.055 0.000 0.851 528 R HN 0.368 nan 8.270 nan 0.000 0.432 529 E N -0.033 120.188 120.200 0.034 0.000 2.267 529 E HA -0.185 4.146 4.350 -0.031 0.000 0.197 529 E C 1.724 178.341 176.600 0.029 0.000 0.998 529 E CA 0.742 57.157 56.400 0.024 0.000 0.830 529 E CB 0.121 29.831 29.700 0.017 0.000 0.751 529 E HN 0.355 nan 8.360 nan 0.000 0.491 530 Q N -0.725 119.099 119.800 0.039 0.000 2.403 530 Q HA 0.070 4.391 4.340 -0.031 0.000 0.203 530 Q C 0.986 177.020 176.000 0.055 0.000 0.932 530 Q CA 0.711 56.539 55.803 0.042 0.000 0.945 530 Q CB 1.183 29.951 28.738 0.050 0.000 1.045 530 Q HN 0.398 nan 8.270 nan 0.000 0.511 531 G N 0.455 109.291 108.800 0.060 0.000 2.149 531 G HA2 -0.310 3.631 3.960 -0.031 0.000 0.235 531 G HA3 -0.310 3.631 3.960 -0.031 0.000 0.235 531 G C 0.909 175.872 174.900 0.106 0.000 1.018 531 G CA 0.556 45.703 45.100 0.079 0.000 0.728 531 G HN 0.449 nan 8.290 nan 0.000 0.508 532 A N -0.109 122.763 122.820 0.087 0.000 1.873 532 A HA 0.207 4.508 4.320 -0.031 0.000 0.215 532 A C 2.406 180.028 177.584 0.063 0.000 1.186 532 A CA 1.822 53.908 52.037 0.080 0.000 0.616 532 A CB -0.330 18.711 19.000 0.069 0.000 0.823 532 A HN 0.820 nan 8.150 nan 0.000 0.442 533 I N 0.088 120.693 120.570 0.057 0.000 2.091 533 I HA -0.218 3.933 4.170 -0.031 0.000 0.239 533 I C -0.468 175.681 176.117 0.054 0.000 1.061 533 I CA 1.795 63.128 61.300 0.055 0.000 1.317 533 I CB -1.456 36.574 38.000 0.051 0.000 1.031 533 I HN 0.211 nan 8.210 nan 0.000 0.401 534 P HA -0.201 nan 4.420 nan 0.000 0.214 534 P C 1.572 178.893 177.300 0.035 0.000 1.163 534 P CA 1.435 64.562 63.100 0.046 0.000 0.889 534 P CB -0.068 31.665 31.700 0.054 0.000 0.790 535 R N 0.000 120.519 120.500 0.030 0.000 2.096 535 R HA -0.071 4.250 4.340 -0.031 0.000 0.235 535 R C 2.183 178.463 176.300 -0.032 0.000 1.127 535 R CA 1.510 57.583 56.100 -0.046 0.000 0.968 535 R CB -1.654 28.546 30.300 -0.167 0.000 0.861 535 R HN 0.143 nan 8.270 nan 0.000 0.440 536 L N -0.608 120.621 121.223 0.011 0.000 2.083 536 L HA -0.137 4.184 4.340 -0.031 0.000 0.209 536 L C 2.208 179.114 176.870 0.061 0.000 1.083 536 L CA 0.916 55.781 54.840 0.041 0.000 0.752 536 L CB -0.325 41.770 42.059 0.059 0.000 0.899 536 L HN 0.050 nan 8.230 nan 0.000 0.433 537 V N -0.574 119.373 119.914 0.054 0.000 2.358 537 V HA -0.283 3.818 4.120 -0.031 0.000 0.246 537 V C 2.415 178.531 176.094 0.037 0.000 1.047 537 V CA 1.560 63.888 62.300 0.047 0.000 1.035 537 V CB -0.478 31.361 31.823 0.027 0.000 0.658 537 V HN 0.489 nan 8.190 nan 0.000 0.452 538 Q N -0.262 119.556 119.800 0.029 0.000 2.030 538 Q HA -0.213 4.108 4.340 -0.031 0.000 0.204 538 Q C 2.307 178.347 176.000 0.067 0.000 0.986 538 Q CA 1.811 57.633 55.803 0.032 0.000 0.843 538 Q CB -0.331 28.412 28.738 0.007 0.000 0.904 538 Q HN 0.537 nan 8.270 nan 0.000 0.420 539 L N 0.179 121.450 121.223 0.080 0.000 2.083 539 L HA -0.201 4.120 4.340 -0.031 0.000 0.209 539 L C 2.388 179.356 176.870 0.164 0.000 1.083 539 L CA 0.425 55.368 54.840 0.172 0.000 0.752 539 L CB -0.459 41.709 42.059 0.182 0.000 0.899 539 L HN 0.266 nan 8.230 nan 0.000 0.433 540 L N -0.465 120.825 121.223 0.112 0.000 2.005 540 L HA -0.131 4.190 4.340 -0.031 0.000 0.207 540 L C 2.409 179.341 176.870 0.104 0.000 1.072 540 L CA 1.674 56.573 54.840 0.098 0.000 0.744 540 L CB -0.520 41.593 42.059 0.089 0.000 0.895 540 L HN -0.107 nan 8.230 nan 0.000 0.433 541 V N 0.517 120.480 119.914 0.082 0.000 2.233 541 V HA -0.344 3.757 4.120 -0.031 0.000 0.247 541 V C 2.832 178.993 176.094 0.111 0.000 1.050 541 V CA 2.365 64.720 62.300 0.092 0.000 1.010 541 V CB -0.831 31.021 31.823 0.049 0.000 0.637 541 V HN 0.585 nan 8.190 nan 0.000 0.444 542 R N 0.094 120.658 120.500 0.106 0.000 2.096 542 R HA -0.215 4.106 4.340 -0.031 0.000 0.240 542 R C 2.258 178.619 176.300 0.102 0.000 1.139 542 R CA 1.934 58.104 56.100 0.117 0.000 0.952 542 R CB -0.477 29.926 30.300 0.171 0.000 0.854 542 R HN 0.506 nan 8.270 nan 0.000 0.436 543 A N -0.068 122.812 122.820 0.099 0.000 1.898 543 A HA -0.216 4.085 4.320 -0.031 0.000 0.216 543 A C 1.986 179.585 177.584 0.024 0.000 1.181 543 A CA 1.763 53.798 52.037 -0.004 0.000 0.620 543 A CB -0.874 18.095 19.000 -0.052 0.000 0.819 543 A HN 0.638 nan 8.150 nan 0.000 0.442 544 H N -0.098 118.960 119.070 -0.019 0.000 2.387 544 H HA -0.117 4.420 4.556 -0.031 0.000 0.299 544 H C 2.055 177.373 175.328 -0.017 0.000 1.099 544 H CA 2.249 58.287 56.048 -0.016 0.000 1.315 544 H CB -0.254 29.507 29.762 -0.000 0.000 1.380 544 H HN 0.596 nan 8.280 nan 0.000 0.513 545 Q N -0.530 119.200 119.800 -0.117 0.000 2.084 545 Q HA -0.152 4.169 4.340 -0.031 0.000 0.202 545 Q C 1.903 177.823 176.000 -0.134 0.000 0.978 545 Q CA 1.631 57.332 55.803 -0.169 0.000 0.844 545 Q CB -0.065 28.639 28.738 -0.056 0.000 0.898 545 Q HN 0.560 nan 8.270 nan 0.000 0.426 546 D N -0.634 119.718 120.400 -0.079 0.000 2.263 546 D HA -0.112 4.509 4.640 -0.031 0.000 0.208 546 D C 1.454 177.698 176.300 -0.095 0.000 0.971 546 D CA 1.213 55.171 54.000 -0.071 0.000 0.867 546 D CB 0.225 40.988 40.800 -0.062 0.000 0.929 546 D HN 0.098 nan 8.370 nan 0.000 0.492 547 T N -0.300 114.185 114.554 -0.116 0.000 2.732 547 T HA -0.171 4.160 4.350 -0.031 0.000 0.261 547 T C 1.880 176.514 174.700 -0.111 0.000 1.040 547 T CA 1.459 63.499 62.100 -0.101 0.000 1.145 547 T CB -0.255 68.581 68.868 -0.054 0.000 0.866 547 T HN 0.434 nan 8.240 nan 0.000 0.427 548 Q N 1.055 120.744 119.800 -0.185 0.000 2.123 548 Q HA 0.020 4.341 4.340 -0.031 0.000 0.199 548 Q C 1.662 177.599 176.000 -0.105 0.000 0.966 548 Q CA 0.910 56.618 55.803 -0.157 0.000 0.845 548 Q CB -0.366 28.224 28.738 -0.246 0.000 0.907 548 Q HN 0.325 nan 8.270 nan 0.000 0.439 549 R N 0.933 121.371 120.500 -0.104 0.000 2.526 549 R HA 0.127 4.448 4.340 -0.031 0.000 0.223 549 R C -0.090 176.181 176.300 -0.047 0.000 1.250 549 R CA 0.119 56.179 56.100 -0.066 0.000 1.227 549 R CB 0.068 30.334 30.300 -0.057 0.000 1.109 549 R HN 0.158 nan 8.270 nan 0.000 0.499 560 F N 1.141 121.075 119.950 -0.027 0.000 2.561 560 F HA 0.571 5.079 4.527 -0.031 0.000 0.313 560 F C -0.718 175.069 175.800 -0.022 0.000 1.126 560 F CA -0.639 57.342 58.000 -0.032 0.000 0.918 560 F CB 2.303 41.296 39.000 -0.012 0.000 1.199 560 F HN 0.254 nan 8.300 nan 0.000 0.444 561 V N 2.730 122.681 119.914 0.062 0.000 2.378 561 V HA 0.441 4.542 4.120 -0.031 0.000 0.288 561 V C 0.171 176.363 176.094 0.162 0.000 1.016 561 V CA -0.744 61.601 62.300 0.076 0.000 0.840 561 V CB 1.279 33.080 31.823 -0.037 0.000 0.994 561 V HN 0.841 nan 8.190 nan 0.000 0.431 562 E N 3.518 123.862 120.200 0.240 0.000 3.916 562 E HA -0.229 4.102 4.350 -0.031 0.000 0.331 562 E C 1.122 177.856 176.600 0.224 0.000 0.729 562 E CA 1.800 58.369 56.400 0.282 0.000 1.222 562 E CB -1.295 28.712 29.700 0.512 0.000 1.633 562 E HN 1.768 nan 8.360 nan 0.000 0.437 563 G N -1.871 107.067 108.800 0.230 0.000 2.141 563 G HA2 -0.205 3.736 3.960 -0.031 0.000 0.231 563 G HA3 -0.205 3.736 3.960 -0.031 0.000 0.231 563 G C 0.004 175.119 174.900 0.358 0.000 0.984 563 G CA -0.000 45.263 45.100 0.272 0.000 0.660 563 G HN 0.670 nan 8.290 nan 0.000 0.525 564 V N 0.575 120.613 119.914 0.206 0.000 2.656 564 V HA 0.573 4.675 4.120 -0.031 0.000 0.307 564 V C 0.477 176.401 176.094 -0.283 0.000 1.051 564 V CA -1.153 61.152 62.300 0.008 0.000 0.893 564 V CB 1.842 33.666 31.823 0.001 0.000 0.999 564 V HN 0.327 nan 8.190 nan 0.000 0.426 565 R N 4.180 124.397 120.500 -0.472 0.000 2.234 565 R HA 0.325 4.646 4.340 -0.031 0.000 0.324 565 R C 0.865 176.922 176.300 -0.404 0.000 1.054 565 R CA -0.646 55.108 56.100 -0.578 0.000 0.912 565 R CB 0.796 30.685 30.300 -0.685 0.000 1.030 565 R HN 0.594 nan 8.270 nan 0.000 0.455 566 M N 1.980 121.339 119.600 -0.401 0.000 2.521 566 M HA -0.153 4.309 4.480 -0.031 0.000 0.260 566 M C 0.889 177.049 176.300 -0.234 0.000 1.068 566 M CA 1.629 56.702 55.300 -0.379 0.000 1.060 566 M CB -0.555 31.851 32.600 -0.323 0.000 1.398 566 M HN 0.527 nan 8.290 nan 0.000 0.473 567 E N 0.154 120.235 120.200 -0.199 0.000 2.152 567 E HA -0.119 4.212 4.350 -0.031 0.000 0.192 567 E C 1.853 178.395 176.600 -0.096 0.000 0.983 567 E CA 0.867 57.197 56.400 -0.117 0.000 0.818 567 E CB -0.111 29.523 29.700 -0.109 0.000 0.758 567 E HN 0.576 nan 8.360 nan 0.000 0.467 568 E N 0.281 120.403 120.200 -0.131 0.000 2.107 568 E HA -0.120 4.211 4.350 -0.031 0.000 0.191 568 E C 1.811 178.377 176.600 -0.056 0.000 0.982 568 E CA 0.576 56.928 56.400 -0.081 0.000 0.809 568 E CB 0.017 29.666 29.700 -0.085 0.000 0.756 568 E HN 0.199 nan 8.360 nan 0.000 0.459 569 I N 0.924 121.430 120.570 -0.107 0.000 2.226 569 I HA -0.201 3.950 4.170 -0.031 0.000 0.245 569 I C 2.430 178.542 176.117 -0.009 0.000 1.100 569 I CA 0.934 62.196 61.300 -0.064 0.000 1.374 569 I CB -1.019 36.866 38.000 -0.193 0.000 1.057 569 I HN 0.006 nan 8.210 nan 0.000 0.413 570 V N 2.019 121.919 119.914 -0.023 0.000 2.255 570 V HA -0.290 3.812 4.120 -0.031 0.000 0.247 570 V C 2.568 178.682 176.094 0.033 0.000 1.051 570 V CA 2.417 64.729 62.300 0.021 0.000 1.018 570 V CB -0.871 30.970 31.823 0.029 0.000 0.641 570 V HN 0.574 nan 8.190 nan 0.000 0.445 571 E N 0.414 120.626 120.200 0.019 0.000 2.208 571 E HA -0.039 4.292 4.350 -0.031 0.000 0.193 571 E C 2.208 178.833 176.600 0.042 0.000 0.988 571 E CA 1.172 57.589 56.400 0.028 0.000 0.828 571 E CB -0.633 29.079 29.700 0.019 0.000 0.763 571 E HN 0.488 nan 8.360 nan 0.000 0.478 572 G N 1.038 109.863 108.800 0.041 0.000 2.404 572 G HA2 -0.257 3.684 3.960 -0.031 0.000 0.215 572 G HA3 -0.257 3.684 3.960 -0.031 0.000 0.215 572 G C 1.634 176.575 174.900 0.068 0.000 1.174 572 G CA 0.936 46.070 45.100 0.056 0.000 0.780 572 G HN 0.413 nan 8.290 nan 0.000 0.537 573 C N 0.632 119.976 119.300 0.074 0.000 2.446 573 C HA 0.014 4.456 4.460 -0.031 0.000 0.277 573 C C 3.267 178.313 174.990 0.093 0.000 1.275 573 C CA 1.528 60.598 59.018 0.088 0.000 1.727 573 C CB -0.940 26.860 27.740 0.099 0.000 2.010 573 C HN 0.442 nan 8.230 nan 0.000 0.486 574 T N 0.533 115.140 114.554 0.089 0.000 2.821 574 T HA -0.048 4.284 4.350 -0.031 0.000 0.267 574 T C 2.002 176.725 174.700 0.039 0.000 1.046 574 T CA 1.674 63.815 62.100 0.068 0.000 1.139 574 T CB -0.594 68.302 68.868 0.047 0.000 0.871 574 T HN 0.680 nan 8.240 nan 0.000 0.454 575 G N 1.082 109.921 108.800 0.065 0.000 2.422 575 G HA2 -0.029 3.912 3.960 -0.031 0.000 0.218 575 G HA3 -0.029 3.912 3.960 -0.031 0.000 0.218 575 G C 1.790 176.745 174.900 0.092 0.000 1.146 575 G CA 0.858 46.022 45.100 0.106 0.000 0.769 575 G HN 0.582 nan 8.290 nan 0.000 0.547 576 A N 0.557 123.417 122.820 0.066 0.000 1.898 576 A HA 0.176 4.477 4.320 -0.031 0.000 0.216 576 A C 2.393 179.993 177.584 0.027 0.000 1.181 576 A CA 1.062 53.127 52.037 0.046 0.000 0.620 576 A CB -0.380 18.653 19.000 0.055 0.000 0.819 576 A HN 0.331 nan 8.150 nan 0.000 0.442 577 L N -1.214 120.033 121.223 0.041 0.000 2.201 577 L HA -0.192 4.129 4.340 -0.031 0.000 0.212 577 L C 2.555 179.415 176.870 -0.017 0.000 1.105 577 L CA 1.488 56.342 54.840 0.023 0.000 0.775 577 L CB -0.705 41.401 42.059 0.080 0.000 0.913 577 L HN 0.673 nan 8.230 nan 0.000 0.440 578 H N 0.459 119.445 119.070 -0.139 0.000 2.319 578 H HA -0.184 4.353 4.556 -0.031 0.000 0.299 578 H C 2.250 177.491 175.328 -0.144 0.000 1.092 578 H CA 1.632 57.571 56.048 -0.182 0.000 1.302 578 H CB 0.385 30.057 29.762 -0.151 0.000 1.373 578 H HN 0.151 nan 8.280 nan 0.000 0.497 579 I N 1.057 121.494 120.570 -0.222 0.000 2.233 579 I HA -0.217 3.935 4.170 -0.031 0.000 0.243 579 I C 2.705 178.688 176.117 -0.223 0.000 1.093 579 I CA 0.748 61.889 61.300 -0.266 0.000 1.380 579 I CB -1.124 36.787 38.000 -0.149 0.000 1.067 579 I HN 0.349 nan 8.210 nan 0.000 0.413 580 L N 1.036 122.145 121.223 -0.189 0.000 2.187 580 L HA -0.142 4.180 4.340 -0.031 0.000 0.213 580 L C 2.469 179.160 176.870 -0.299 0.000 1.100 580 L CA 1.015 55.679 54.840 -0.293 0.000 0.765 580 L CB -0.600 41.377 42.059 -0.137 0.000 0.904 580 L HN 0.187 nan 8.230 nan 0.000 0.437 581 A N -0.266 122.445 122.820 -0.183 0.000 2.239 581 A HA -0.088 4.213 4.320 -0.031 0.000 0.209 581 A C 2.126 179.623 177.584 -0.145 0.000 1.171 581 A CA 0.604 52.561 52.037 -0.133 0.000 0.768 581 A CB -0.484 18.463 19.000 -0.088 0.000 0.790 581 A HN 0.355 nan 8.150 nan 0.000 0.478 582 R N -0.035 120.346 120.500 -0.198 0.000 2.307 582 R HA 0.018 4.339 4.340 -0.031 0.000 0.199 582 R C -0.071 176.177 176.300 -0.088 0.000 1.000 582 R CA 0.428 56.456 56.100 -0.119 0.000 1.023 582 R CB 0.104 30.370 30.300 -0.055 0.000 0.908 582 R HN 0.502 nan 8.270 nan 0.000 0.473 583 D N 0.258 120.558 120.400 -0.166 0.000 2.217 583 D HA 0.016 4.637 4.640 -0.031 0.000 0.243 583 D C 0.974 177.203 176.300 -0.119 0.000 1.054 583 D CA -0.210 53.738 54.000 -0.086 0.000 0.838 583 D CB 2.373 43.136 40.800 -0.061 0.000 1.162 583 D HN -0.214 nan 8.370 nan 0.000 0.472 584 V N 5.775 125.573 119.914 -0.193 0.000 2.252 584 V HA -0.284 3.817 4.120 -0.031 0.000 0.249 584 V C 1.930 177.884 176.094 -0.233 0.000 1.056 584 V CA 1.862 64.006 62.300 -0.260 0.000 1.022 584 V CB -0.626 30.963 31.823 -0.389 0.000 0.641 584 V HN 0.650 nan 8.190 nan 0.000 0.445 585 H N 0.146 119.218 119.070 0.002 0.000 2.387 585 H HA -0.097 4.440 4.556 -0.031 0.000 0.299 585 H C 2.265 177.591 175.328 -0.003 0.000 1.099 585 H CA 1.791 57.841 56.048 0.004 0.000 1.315 585 H CB -0.633 29.137 29.762 0.013 0.000 1.380 585 H HN 0.469 nan 8.280 nan 0.000 0.513 586 N N 1.099 119.842 118.700 0.071 0.000 2.188 586 N HA -0.085 4.636 4.740 -0.031 0.000 0.184 586 N C 2.038 177.552 175.510 0.007 0.000 1.018 586 N CA 0.542 53.604 53.050 0.020 0.000 0.858 586 N CB -0.217 38.236 38.487 -0.057 0.000 0.989 586 N HN 0.368 nan 8.380 nan 0.000 0.426 587 R N 0.291 120.780 120.500 -0.019 0.000 2.096 587 R HA 0.011 4.332 4.340 -0.031 0.000 0.235 587 R C 1.808 178.117 176.300 0.015 0.000 1.127 587 R CA 0.698 56.792 56.100 -0.010 0.000 0.968 587 R CB -0.168 30.111 30.300 -0.035 0.000 0.861 587 R HN 0.198 nan 8.270 nan 0.000 0.440 588 I N 0.436 121.017 120.570 0.019 0.000 2.226 588 I HA -0.195 3.957 4.170 -0.031 0.000 0.245 588 I C 2.386 178.527 176.117 0.039 0.000 1.100 588 I CA 1.286 62.605 61.300 0.032 0.000 1.374 588 I CB -1.021 37.009 38.000 0.050 0.000 1.057 588 I HN -0.054 nan 8.210 nan 0.000 0.413 589 V N 1.182 121.124 119.914 0.047 0.000 2.307 589 V HA -0.219 3.882 4.120 -0.031 0.000 0.245 589 V C 2.523 178.646 176.094 0.047 0.000 1.045 589 V CA 1.466 63.793 62.300 0.045 0.000 1.024 589 V CB -0.417 31.435 31.823 0.048 0.000 0.651 589 V HN 0.238 nan 8.190 nan 0.000 0.449 590 I N -0.378 120.227 120.570 0.058 0.000 2.163 590 I HA -0.249 3.902 4.170 -0.031 0.000 0.243 590 I C 2.825 178.993 176.117 0.085 0.000 1.085 590 I CA 1.694 63.049 61.300 0.091 0.000 1.347 590 I CB -0.487 37.588 38.000 0.126 0.000 1.044 590 I HN 0.189 nan 8.210 nan 0.000 0.408 591 R N 1.210 121.753 120.500 0.072 0.000 2.115 591 R HA -0.111 4.210 4.340 -0.031 0.000 0.230 591 R C 2.203 178.518 176.300 0.025 0.000 1.111 591 R CA 1.474 57.606 56.100 0.055 0.000 0.976 591 R CB -0.553 29.774 30.300 0.045 0.000 0.870 591 R HN 0.443 nan 8.270 nan 0.000 0.445 592 G N 0.518 109.333 108.800 0.025 0.000 2.498 592 G HA2 -0.154 3.787 3.960 -0.031 0.000 0.219 592 G HA3 -0.154 3.787 3.960 -0.031 0.000 0.219 592 G C 1.233 176.137 174.900 0.006 0.000 1.119 592 G CA 0.180 45.290 45.100 0.016 0.000 0.766 592 G HN 0.271 nan 8.290 nan 0.000 0.552 593 L N -0.333 120.892 121.223 0.003 0.000 2.629 593 L HA 0.241 4.563 4.340 -0.031 0.000 0.230 593 L C 0.409 177.253 176.870 -0.045 0.000 1.151 593 L CA -0.390 54.442 54.840 -0.013 0.000 0.924 593 L CB -0.354 41.701 42.059 -0.007 0.000 1.137 593 L HN 0.057 nan 8.230 nan 0.000 0.457 594 N N -0.103 118.569 118.700 -0.046 0.000 2.727 594 N HA -0.188 4.533 4.740 -0.031 0.000 0.251 594 N C 1.078 176.501 175.510 -0.146 0.000 1.040 594 N CA 1.081 54.090 53.050 -0.070 0.000 0.712 594 N CB -0.987 37.469 38.487 -0.052 0.000 0.912 594 N HN 0.510 nan 8.380 nan 0.000 0.545 595 T N -3.976 110.449 114.554 -0.215 0.000 3.039 595 T HA 0.207 4.538 4.350 -0.031 0.000 0.250 595 T C 1.832 176.129 174.700 -0.672 0.000 1.052 595 T CA 0.374 62.153 62.100 -0.535 0.000 1.125 595 T CB 0.009 68.469 68.868 -0.679 0.000 0.908 595 T HN 0.321 nan 8.240 nan 0.000 0.473 596 I N 2.390 122.812 120.570 -0.247 0.000 2.143 596 I HA -0.167 3.984 4.170 -0.031 0.000 0.245 596 I C -0.639 175.444 176.117 -0.057 0.000 1.068 596 I CA 1.707 62.994 61.300 -0.021 0.000 1.326 596 I CB -1.352 36.678 38.000 0.051 0.000 1.028 596 I HN 0.247 nan 8.210 nan 0.000 0.412 597 P HA -0.178 nan 4.420 nan 0.000 0.216 597 P C 1.997 179.253 177.300 -0.073 0.000 1.150 597 P CA 1.377 64.446 63.100 -0.052 0.000 0.837 597 P CB 0.047 31.715 31.700 -0.052 0.000 0.786 598 L N -2.115 118.986 121.223 -0.203 0.000 2.027 598 L HA -0.154 4.167 4.340 -0.031 0.000 0.206 598 L C 2.158 178.945 176.870 -0.137 0.000 1.074 598 L CA 1.640 56.338 54.840 -0.236 0.000 0.745 598 L CB -0.558 41.273 42.059 -0.380 0.000 0.898 598 L HN -0.105 nan 8.230 nan 0.000 0.433 599 F N -0.485 119.430 119.950 -0.058 0.000 2.095 599 F HA -0.222 4.286 4.527 -0.031 0.000 0.298 599 F C 2.502 178.284 175.800 -0.030 0.000 1.104 599 F CA 1.228 59.194 58.000 -0.056 0.000 1.232 599 F CB -1.471 37.502 39.000 -0.045 0.000 0.987 599 F HN -0.138 nan 8.300 nan 0.000 0.475 600 V N -0.460 119.565 119.914 0.184 0.000 2.332 600 V HA -0.319 3.782 4.120 -0.031 0.000 0.248 600 V C 2.442 178.652 176.094 0.194 0.000 1.055 600 V CA 1.948 64.335 62.300 0.145 0.000 1.038 600 V CB -0.731 31.170 31.823 0.130 0.000 0.651 600 V HN 0.246 nan 8.190 nan 0.000 0.450 601 Q N -0.130 119.765 119.800 0.159 0.000 2.061 601 Q HA -0.173 4.148 4.340 -0.031 0.000 0.204 601 Q C 2.062 178.187 176.000 0.208 0.000 0.984 601 Q CA 1.866 57.785 55.803 0.192 0.000 0.846 601 Q CB -0.497 28.280 28.738 0.065 0.000 0.902 601 Q HN 0.622 nan 8.270 nan 0.000 0.421 602 L N -0.166 121.103 121.223 0.076 0.000 2.261 602 L HA -0.189 4.133 4.340 -0.031 0.000 0.216 602 L C 2.010 178.920 176.870 0.067 0.000 1.114 602 L CA 0.604 55.476 54.840 0.052 0.000 0.777 602 L CB -0.502 41.574 42.059 0.028 0.000 0.910 602 L HN 0.288 nan 8.230 nan 0.000 0.440 603 L N -1.521 119.728 121.223 0.043 0.000 2.265 603 L HA -0.223 4.098 4.340 -0.031 0.000 0.215 603 L C 1.923 178.703 176.870 -0.150 0.000 1.117 603 L CA 1.203 55.989 54.840 -0.089 0.000 0.782 603 L CB -0.512 41.432 42.059 -0.191 0.000 0.914 603 L HN 0.255 nan 8.230 nan 0.000 0.441 604 Y N -0.783 119.533 120.300 0.027 0.000 2.490 604 Y HA 0.071 4.602 4.550 -0.031 0.000 0.281 604 Y C 1.780 177.698 175.900 0.031 0.000 1.174 604 Y CA -0.192 57.925 58.100 0.029 0.000 1.295 604 Y CB -0.114 38.366 38.460 0.034 0.000 1.062 604 Y HN 0.004 nan 8.280 nan 0.000 0.522 605 S N 2.114 117.900 115.700 0.144 0.000 2.568 605 S HA 0.012 4.463 4.470 -0.031 0.000 0.282 605 S C -1.130 173.509 174.600 0.065 0.000 1.338 605 S CA -1.088 57.172 58.200 0.101 0.000 1.045 605 S CB 0.744 63.988 63.200 0.072 0.000 0.873 605 S HN 0.149 nan 8.310 nan 0.000 0.516 606 P HA 0.176 nan 4.420 nan 0.000 0.239 606 P C -0.164 177.148 177.300 0.020 0.000 1.188 606 P CA 0.153 63.275 63.100 0.035 0.000 0.794 606 P CB -0.039 31.681 31.700 0.034 0.000 0.937 607 I N 1.642 122.223 120.570 0.018 0.000 2.363 607 I HA 0.062 4.213 4.170 -0.031 0.000 0.292 607 I C 1.747 177.865 176.117 0.002 0.000 1.075 607 I CA 0.165 61.470 61.300 0.007 0.000 1.333 607 I CB -0.038 37.965 38.000 0.005 0.000 1.415 607 I HN -0.146 nan 8.210 nan 0.000 0.502 608 E N 3.544 123.741 120.200 -0.005 0.000 2.097 608 E HA -0.266 4.065 4.350 -0.031 0.000 0.196 608 E C 1.241 177.830 176.600 -0.018 0.000 1.000 608 E CA 1.326 57.717 56.400 -0.016 0.000 0.804 608 E CB -0.061 29.626 29.700 -0.021 0.000 0.740 608 E HN 0.608 nan 8.360 nan 0.000 0.454 609 N N 0.656 119.350 118.700 -0.010 0.000 2.149 609 N HA -0.140 4.581 4.740 -0.031 0.000 0.188 609 N C 1.693 177.204 175.510 0.001 0.000 1.019 609 N CA 0.873 53.921 53.050 -0.004 0.000 0.857 609 N CB -0.105 38.384 38.487 0.004 0.000 0.997 609 N HN 0.166 nan 8.380 nan 0.000 0.426 610 I N 0.972 121.543 120.570 0.002 0.000 2.233 610 I HA -0.177 3.975 4.170 -0.031 0.000 0.243 610 I C 2.042 178.156 176.117 -0.005 0.000 1.093 610 I CA 0.992 62.295 61.300 0.005 0.000 1.380 610 I CB -1.157 36.853 38.000 0.016 0.000 1.067 610 I HN 0.238 nan 8.210 nan 0.000 0.413 611 Q N 0.367 120.161 119.800 -0.010 0.000 2.045 611 Q HA -0.259 4.062 4.340 -0.031 0.000 0.206 611 Q C 2.428 178.413 176.000 -0.024 0.000 0.991 611 Q CA 2.022 57.811 55.803 -0.023 0.000 0.851 611 Q CB -0.282 28.438 28.738 -0.032 0.000 0.911 611 Q HN 0.374 nan 8.270 nan 0.000 0.418 612 R N 0.485 120.972 120.500 -0.022 0.000 2.080 612 R HA -0.175 4.147 4.340 -0.031 0.000 0.236 612 R C 2.269 178.596 176.300 0.044 0.000 1.137 612 R CA 2.056 58.156 56.100 0.000 0.000 0.943 612 R CB -0.402 29.872 30.300 -0.045 0.000 0.846 612 R HN 0.342 nan 8.270 nan 0.000 0.431 613 V N -1.628 118.276 119.914 -0.017 0.000 2.626 613 V HA -0.004 4.097 4.120 -0.031 0.000 0.252 613 V C 2.272 178.223 176.094 -0.239 0.000 1.067 613 V CA 1.565 63.795 62.300 -0.115 0.000 1.081 613 V CB -0.916 30.894 31.823 -0.022 0.000 0.686 613 V HN 0.409 nan 8.190 nan 0.000 0.468 614 A N 0.840 123.574 122.820 -0.144 0.000 1.872 614 A HA 0.231 4.532 4.320 -0.031 0.000 0.214 614 A C 2.479 179.940 177.584 -0.206 0.000 1.187 614 A CA 1.861 53.800 52.037 -0.164 0.000 0.614 614 A CB -1.014 17.965 19.000 -0.036 0.000 0.826 614 A HN 0.858 nan 8.150 nan 0.000 0.442 615 A N -0.334 122.416 122.820 -0.117 0.000 1.933 615 A HA 0.134 4.436 4.320 -0.031 0.000 0.218 615 A C 2.355 179.802 177.584 -0.228 0.000 1.175 615 A CA 1.889 53.878 52.037 -0.080 0.000 0.628 615 A CB -1.317 17.714 19.000 0.051 0.000 0.814 615 A HN 0.681 nan 8.150 nan 0.000 0.444 616 G N -0.747 107.798 108.800 -0.426 0.000 2.433 616 G HA2 -0.159 3.783 3.960 -0.031 0.000 0.216 616 G HA3 -0.159 3.783 3.960 -0.031 0.000 0.216 616 G C 1.646 176.076 174.900 -0.783 0.000 1.186 616 G CA 1.238 45.664 45.100 -1.122 0.000 0.779 616 G HN 0.516 nan 8.290 nan 0.000 0.543 617 V N 0.768 120.297 119.914 -0.641 0.000 2.343 617 V HA -0.062 4.039 4.120 -0.031 0.000 0.247 617 V C 2.890 178.774 176.094 -0.350 0.000 1.051 617 V CA 1.697 63.735 62.300 -0.436 0.000 1.036 617 V CB -0.292 31.067 31.823 -0.772 0.000 0.654 617 V HN 0.412 nan 8.190 nan 0.000 0.451 618 L N -0.427 120.595 121.223 -0.336 0.000 2.042 618 L HA -0.249 4.072 4.340 -0.031 0.000 0.210 618 L C 2.792 179.588 176.870 -0.123 0.000 1.076 618 L CA 2.012 56.756 54.840 -0.159 0.000 0.749 618 L CB -0.876 41.127 42.059 -0.094 0.000 0.893 618 L HN 0.592 nan 8.230 nan 0.000 0.432 619 C N 0.178 119.378 119.300 -0.167 0.000 2.432 619 C HA -0.140 4.302 4.460 -0.031 0.000 0.277 619 C C 2.800 177.730 174.990 -0.101 0.000 1.249 619 C CA 0.875 59.817 59.018 -0.127 0.000 1.725 619 C CB -0.613 27.012 27.740 -0.192 0.000 2.028 619 C HN 0.481 nan 8.230 nan 0.000 0.477 620 E N 0.410 120.541 120.200 -0.116 0.000 2.077 620 E HA -0.139 4.192 4.350 -0.031 0.000 0.193 620 E C 2.060 178.621 176.600 -0.065 0.000 0.989 620 E CA 0.987 57.340 56.400 -0.078 0.000 0.800 620 E CB -0.635 29.027 29.700 -0.064 0.000 0.746 620 E HN 0.500 nan 8.360 nan 0.000 0.452 621 L N 0.900 122.083 121.223 -0.067 0.000 2.046 621 L HA -0.075 4.246 4.340 -0.031 0.000 0.208 621 L C 2.188 179.039 176.870 -0.032 0.000 1.077 621 L CA 1.611 56.429 54.840 -0.036 0.000 0.747 621 L CB -1.136 40.917 42.059 -0.010 0.000 0.896 621 L HN 0.020 nan 8.230 nan 0.000 0.432 622 A N -0.716 122.081 122.820 -0.039 0.000 2.248 622 A HA -0.168 4.133 4.320 -0.031 0.000 0.210 622 A C 1.982 179.536 177.584 -0.051 0.000 1.174 622 A CA 0.938 52.951 52.037 -0.040 0.000 0.750 622 A CB -0.676 18.299 19.000 -0.040 0.000 0.780 622 A HN 0.718 nan 8.150 nan 0.000 0.478 623 Q N -0.501 119.271 119.800 -0.046 0.000 2.435 623 Q HA -0.007 4.315 4.340 -0.031 0.000 0.207 623 Q C -0.787 175.184 176.000 -0.049 0.000 0.956 623 Q CA 0.524 56.299 55.803 -0.047 0.000 0.917 623 Q CB -0.065 28.651 28.738 -0.036 0.000 0.997 623 Q HN 0.421 nan 8.270 nan 0.000 0.497 624 D N 1.972 122.346 120.400 -0.043 0.000 2.233 624 D HA 0.047 4.668 4.640 -0.031 0.000 0.240 624 D C 0.526 176.803 176.300 -0.038 0.000 1.074 624 D CA -0.256 53.721 54.000 -0.039 0.000 0.838 624 D CB 1.803 42.584 40.800 -0.032 0.000 1.124 624 D HN 0.279 nan 8.370 nan 0.000 0.475 625 K N 2.307 122.682 120.400 -0.041 0.000 2.059 625 K HA -0.253 4.048 4.320 -0.031 0.000 0.212 625 K C 0.959 177.541 176.600 -0.030 0.000 1.050 625 K CA 1.243 57.506 56.287 -0.041 0.000 0.927 625 K CB 0.049 32.526 32.500 -0.038 0.000 0.714 625 K HN 0.169 nan 8.250 nan 0.000 0.447 626 E N 1.189 121.376 120.200 -0.021 0.000 2.038 626 E HA -0.197 4.134 4.350 -0.031 0.000 0.195 626 E C 2.346 178.941 176.600 -0.009 0.000 1.000 626 E CA 1.667 58.059 56.400 -0.013 0.000 0.803 626 E CB -0.600 29.095 29.700 -0.008 0.000 0.750 626 E HN 0.550 nan 8.360 nan 0.000 0.448 627 A N 1.688 124.503 122.820 -0.008 0.000 1.902 627 A HA -0.080 4.221 4.320 -0.031 0.000 0.217 627 A C 2.464 180.046 177.584 -0.003 0.000 1.181 627 A CA 2.251 54.288 52.037 0.000 0.000 0.623 627 A CB -0.673 18.328 19.000 0.002 0.000 0.818 627 A HN 0.279 nan 8.150 nan 0.000 0.443 628 A N 0.971 123.780 122.820 -0.019 0.000 1.865 628 A HA -0.236 4.065 4.320 -0.031 0.000 0.217 628 A C 1.989 179.562 177.584 -0.018 0.000 1.191 628 A CA 1.927 53.949 52.037 -0.026 0.000 0.623 628 A CB -0.801 18.169 19.000 -0.049 0.000 0.826 628 A HN 0.793 nan 8.150 nan 0.000 0.444 629 E N -0.099 120.090 120.200 -0.018 0.000 2.153 629 E HA -0.028 4.303 4.350 -0.031 0.000 0.194 629 E C 1.966 178.565 176.600 -0.002 0.000 0.988 629 E CA 1.093 57.485 56.400 -0.012 0.000 0.811 629 E CB -0.440 29.252 29.700 -0.013 0.000 0.746 629 E HN 0.495 nan 8.360 nan 0.000 0.466 630 A N 1.639 124.460 122.820 0.002 0.000 1.930 630 A HA -0.075 4.227 4.320 -0.031 0.000 0.217 630 A C 2.255 179.849 177.584 0.017 0.000 1.175 630 A CA 1.162 53.204 52.037 0.009 0.000 0.627 630 A CB -0.556 18.451 19.000 0.011 0.000 0.815 630 A HN 0.271 nan 8.150 nan 0.000 0.443 631 I N -0.828 119.753 120.570 0.019 0.000 2.202 631 I HA -0.237 3.914 4.170 -0.031 0.000 0.242 631 I C 2.561 178.692 176.117 0.024 0.000 1.091 631 I CA 1.746 63.064 61.300 0.029 0.000 1.368 631 I CB -0.364 37.651 38.000 0.025 0.000 1.058 631 I HN 0.506 nan 8.210 nan 0.000 0.410 632 E N 1.342 121.550 120.200 0.012 0.000 2.058 632 E HA -0.258 4.073 4.350 -0.031 0.000 0.194 632 E C 2.180 178.790 176.600 0.017 0.000 0.997 632 E CA 1.485 57.891 56.400 0.011 0.000 0.801 632 E CB -0.073 29.627 29.700 0.000 0.000 0.746 632 E HN 0.478 nan 8.360 nan 0.000 0.450 633 A N 0.421 123.250 122.820 0.014 0.000 2.172 633 A HA -0.144 4.157 4.320 -0.031 0.000 0.216 633 A C 1.844 179.440 177.584 0.020 0.000 1.154 633 A CA 1.395 53.441 52.037 0.014 0.000 0.701 633 A CB -0.271 18.734 19.000 0.009 0.000 0.789 633 A HN 0.222 nan 8.150 nan 0.000 0.465 634 E N -0.897 119.319 120.200 0.027 0.000 2.489 634 E HA 0.264 4.595 4.350 -0.031 0.000 0.193 634 E C 1.013 177.643 176.600 0.051 0.000 1.057 634 E CA 0.669 57.090 56.400 0.035 0.000 0.866 634 E CB -0.290 29.433 29.700 0.039 0.000 0.916 634 E HN 0.717 nan 8.360 nan 0.000 0.500 635 G N -0.301 108.529 108.800 0.050 0.000 2.142 635 G HA2 -0.268 3.673 3.960 -0.031 0.000 0.225 635 G HA3 -0.268 3.673 3.960 -0.031 0.000 0.225 635 G C 0.905 175.854 174.900 0.083 0.000 1.015 635 G CA 0.452 45.592 45.100 0.066 0.000 0.716 635 G HN 0.457 nan 8.290 nan 0.000 0.508 636 A N -0.780 122.076 122.820 0.059 0.000 2.067 636 A HA 0.271 4.572 4.320 -0.031 0.000 0.217 636 A C 2.403 179.998 177.584 0.019 0.000 1.156 636 A CA 2.442 54.504 52.037 0.042 0.000 0.683 636 A CB -0.489 18.530 19.000 0.032 0.000 0.808 636 A HN 0.757 nan 8.150 nan 0.000 0.455 637 T N 0.625 115.195 114.554 0.026 0.000 2.665 637 T HA -0.160 4.172 4.350 -0.031 0.000 0.268 637 T C 2.224 176.937 174.700 0.020 0.000 1.035 637 T CA 1.825 63.937 62.100 0.020 0.000 1.151 637 T CB -0.451 68.432 68.868 0.024 0.000 0.862 637 T HN 0.612 nan 8.240 nan 0.000 0.438 638 A N 2.337 125.180 122.820 0.038 0.000 1.845 638 A HA -0.044 4.258 4.320 -0.031 0.000 0.215 638 A C 0.585 178.171 177.584 0.003 0.000 1.195 638 A CA 1.500 53.564 52.037 0.045 0.000 0.616 638 A CB -1.618 17.436 19.000 0.090 0.000 0.832 638 A HN 0.443 nan 8.150 nan 0.000 0.443 639 P HA -0.137 nan 4.420 nan 0.000 0.217 639 P C 1.600 178.802 177.300 -0.163 0.000 1.150 639 P CA 1.056 63.997 63.100 -0.265 0.000 0.832 639 P CB -0.215 31.086 31.700 -0.665 0.000 0.787 640 L N -0.528 120.637 121.223 -0.097 0.000 2.046 640 L HA -0.122 4.199 4.340 -0.031 0.000 0.208 640 L C 2.619 179.472 176.870 -0.028 0.000 1.077 640 L CA 1.938 56.744 54.840 -0.057 0.000 0.747 640 L CB -1.660 40.381 42.059 -0.030 0.000 0.896 640 L HN 0.011 nan 8.230 nan 0.000 0.432 641 T N -1.186 113.367 114.554 -0.002 0.000 2.803 641 T HA -0.224 4.107 4.350 -0.031 0.000 0.269 641 T C 1.745 176.506 174.700 0.102 0.000 1.052 641 T CA 1.559 63.681 62.100 0.037 0.000 1.136 641 T CB -0.087 68.814 68.868 0.056 0.000 0.864 641 T HN 0.262 nan 8.240 nan 0.000 0.467 642 E N 1.058 121.299 120.200 0.067 0.000 2.076 642 E HA 0.076 4.407 4.350 -0.031 0.000 0.190 642 E C 1.936 178.588 176.600 0.086 0.000 0.979 642 E CA 0.698 57.159 56.400 0.102 0.000 0.807 642 E CB -0.462 29.252 29.700 0.023 0.000 0.761 642 E HN 0.424 nan 8.360 nan 0.000 0.454 643 L N 0.455 121.677 121.223 -0.000 0.000 2.362 643 L HA -0.081 4.241 4.340 -0.031 0.000 0.219 643 L C 2.193 179.041 176.870 -0.037 0.000 1.134 643 L CA 0.179 55.005 54.840 -0.024 0.000 0.807 643 L CB -0.370 41.654 42.059 -0.058 0.000 0.927 643 L HN 0.245 nan 8.230 nan 0.000 0.447 644 L N -0.566 120.618 121.223 -0.065 0.000 2.187 644 L HA -0.214 4.108 4.340 -0.031 0.000 0.213 644 L C 2.066 178.756 176.870 -0.299 0.000 1.100 644 L CA 1.813 56.538 54.840 -0.192 0.000 0.765 644 L CB -0.595 41.306 42.059 -0.264 0.000 0.904 644 L HN 0.318 nan 8.230 nan 0.000 0.437 645 H N -1.671 117.383 119.070 -0.025 0.000 2.505 645 H HA 0.265 4.802 4.556 -0.031 0.000 0.289 645 H C 0.684 175.995 175.328 -0.028 0.000 1.052 645 H CA 0.183 56.217 56.048 -0.023 0.000 1.156 645 H CB 0.139 29.890 29.762 -0.018 0.000 1.507 645 H HN 0.244 nan 8.280 nan 0.000 0.548 646 S N 0.773 116.491 115.700 0.030 0.000 2.564 646 S HA 0.080 4.531 4.470 -0.031 0.000 0.278 646 S C 1.246 175.840 174.600 -0.010 0.000 1.333 646 S CA -0.586 57.617 58.200 0.006 0.000 1.048 646 S CB 0.899 64.083 63.200 -0.025 0.000 0.900 646 S HN 0.292 nan 8.310 nan 0.000 0.505 647 R N 2.412 122.907 120.500 -0.007 0.000 2.323 647 R HA 0.171 4.492 4.340 -0.031 0.000 0.198 647 R C 0.504 176.785 176.300 -0.032 0.000 0.988 647 R CA 0.131 56.222 56.100 -0.014 0.000 1.041 647 R CB -0.302 29.993 30.300 -0.008 0.000 0.926 647 R HN 0.502 nan 8.270 nan 0.000 0.476 648 N N 1.502 120.175 118.700 -0.044 0.000 2.406 648 N HA -0.035 4.686 4.740 -0.031 0.000 0.251 648 N C 0.259 175.713 175.510 -0.094 0.000 1.069 648 N CA 0.093 53.105 53.050 -0.064 0.000 0.947 648 N CB 0.823 39.270 38.487 -0.067 0.000 1.111 648 N HN -0.013 nan 8.380 nan 0.000 0.497 649 E N 3.446 123.589 120.200 -0.095 0.000 2.068 649 E HA -0.214 4.117 4.350 -0.031 0.000 0.207 649 E C 1.657 178.143 176.600 -0.190 0.000 1.032 649 E CA 1.900 58.231 56.400 -0.115 0.000 0.839 649 E CB -0.893 28.749 29.700 -0.097 0.000 0.758 649 E HN 0.810 nan 8.360 nan 0.000 0.457 650 G N 1.297 109.945 108.800 -0.253 0.000 2.446 650 G HA2 -0.226 3.715 3.960 -0.031 0.000 0.217 650 G HA3 -0.226 3.715 3.960 -0.031 0.000 0.217 650 G C 1.921 176.494 174.900 -0.545 0.000 1.168 650 G CA 1.359 46.162 45.100 -0.495 0.000 0.771 650 G HN 0.211 nan 8.290 nan 0.000 0.551 651 V N 1.650 121.390 119.914 -0.290 0.000 2.255 651 V HA -0.181 3.920 4.120 -0.031 0.000 0.247 651 V C 3.362 179.377 176.094 -0.132 0.000 1.051 651 V CA 2.258 64.452 62.300 -0.176 0.000 1.018 651 V CB -1.027 30.735 31.823 -0.103 0.000 0.641 651 V HN 0.487 nan 8.190 nan 0.000 0.445 652 A N -0.545 122.200 122.820 -0.124 0.000 1.933 652 A HA -0.219 4.082 4.320 -0.031 0.000 0.218 652 A C 2.376 179.911 177.584 -0.081 0.000 1.175 652 A CA 2.507 54.486 52.037 -0.097 0.000 0.628 652 A CB -0.915 18.028 19.000 -0.095 0.000 0.814 652 A HN 0.538 nan 8.150 nan 0.000 0.444 653 T N -1.010 113.478 114.554 -0.110 0.000 2.701 653 T HA -0.110 4.221 4.350 -0.031 0.000 0.263 653 T C 1.810 176.573 174.700 0.104 0.000 1.040 653 T CA 1.547 63.621 62.100 -0.043 0.000 1.147 653 T CB -0.429 68.389 68.868 -0.083 0.000 0.865 653 T HN 0.489 nan 8.240 nan 0.000 0.426 654 Y N 1.722 121.995 120.300 -0.045 0.000 2.181 654 Y HA 0.054 4.585 4.550 -0.031 0.000 0.288 654 Y C 2.852 178.723 175.900 -0.049 0.000 1.146 654 Y CA -0.013 58.057 58.100 -0.050 0.000 1.164 654 Y CB -1.527 36.879 38.460 -0.090 0.000 0.982 654 Y HN 0.203 nan 8.280 nan 0.000 0.515 655 A N 0.263 123.146 122.820 0.104 0.000 1.892 655 A HA -0.180 4.121 4.320 -0.031 0.000 0.218 655 A C 2.562 180.163 177.584 0.027 0.000 1.188 655 A CA 2.387 54.442 52.037 0.031 0.000 0.631 655 A CB -1.198 17.792 19.000 -0.018 0.000 0.822 655 A HN 0.389 nan 8.150 nan 0.000 0.447 656 A N -0.438 122.394 122.820 0.020 0.000 1.930 656 A HA 0.203 4.505 4.320 -0.031 0.000 0.217 656 A C 2.479 180.115 177.584 0.086 0.000 1.175 656 A CA 1.969 54.020 52.037 0.022 0.000 0.627 656 A CB -0.918 18.072 19.000 -0.017 0.000 0.815 656 A HN 1.060 nan 8.150 nan 0.000 0.443 657 A N -0.420 122.462 122.820 0.103 0.000 1.877 657 A HA -0.000 4.301 4.320 -0.031 0.000 0.216 657 A C 2.215 179.885 177.584 0.143 0.000 1.186 657 A CA 1.788 53.916 52.037 0.152 0.000 0.620 657 A CB -0.944 18.132 19.000 0.127 0.000 0.822 657 A HN 0.395 nan 8.150 nan 0.000 0.443 658 V N 0.226 120.184 119.914 0.073 0.000 2.295 658 V HA -0.270 3.831 4.120 -0.031 0.000 0.246 658 V C 2.572 178.689 176.094 0.038 0.000 1.049 658 V CA 1.976 64.295 62.300 0.031 0.000 1.024 658 V CB -0.892 30.933 31.823 0.004 0.000 0.648 658 V HN 0.559 nan 8.190 nan 0.000 0.447 659 L N -1.060 120.198 121.223 0.058 0.000 2.017 659 L HA -0.194 4.127 4.340 -0.031 0.000 0.208 659 L C 2.424 179.347 176.870 0.089 0.000 1.073 659 L CA 1.951 56.825 54.840 0.056 0.000 0.745 659 L CB -0.705 41.387 42.059 0.054 0.000 0.894 659 L HN 0.386 nan 8.230 nan 0.000 0.432 660 F N 0.977 120.920 119.950 -0.012 0.000 2.069 660 F HA -0.209 4.299 4.527 -0.031 0.000 0.298 660 F C 2.752 178.546 175.800 -0.010 0.000 1.113 660 F CA 1.480 59.474 58.000 -0.011 0.000 1.214 660 F CB -0.304 38.690 39.000 -0.010 0.000 0.978 660 F HN -0.104 nan 8.300 nan 0.000 0.474 661 R N 0.419 120.794 120.500 -0.208 0.000 2.083 661 R HA -0.178 4.143 4.340 -0.031 0.000 0.237 661 R C 2.281 178.439 176.300 -0.237 0.000 1.137 661 R CA 2.002 57.919 56.100 -0.306 0.000 0.951 661 R CB -1.254 28.982 30.300 -0.106 0.000 0.851 661 R HN 0.419 nan 8.270 nan 0.000 0.434 662 M N 0.351 119.875 119.600 -0.127 0.000 2.446 662 M HA -0.078 4.383 4.480 -0.031 0.000 0.263 662 M C 1.151 177.390 176.300 -0.102 0.000 1.066 662 M CA 1.270 56.517 55.300 -0.089 0.000 1.087 662 M CB -0.018 32.558 32.600 -0.041 0.000 1.406 662 M HN -0.066 nan 8.290 nan 0.000 0.459 663 S N -0.409 115.205 115.700 -0.144 0.000 2.554 663 S HA 0.097 4.548 4.470 -0.031 0.000 0.226 663 S C 0.353 174.850 174.600 -0.172 0.000 0.980 663 S CA -0.153 57.976 58.200 -0.118 0.000 0.939 663 S CB -0.007 63.160 63.200 -0.055 0.000 0.832 663 S HN 0.410 nan 8.310 nan 0.000 0.486 664 E N 2.776 122.811 120.200 -0.275 0.000 2.975 664 E HA 0.298 4.629 4.350 -0.031 0.000 0.301 664 E C 0.378 176.895 176.600 -0.140 0.000 1.554 664 E CA 0.158 56.396 56.400 -0.270 0.000 1.716 664 E CB -0.522 28.966 29.700 -0.353 0.000 1.365 664 E HN 0.678 nan 8.360 nan 0.000 0.469 665 D N 0.000 120.342 120.400 -0.096 0.000 6.856 665 D HA 0.000 4.621 4.640 -0.031 0.000 0.175 665 D CA 0.000 nan 54.000 nan 0.000 0.868 665 D CB 0.000 nan 40.800 nan 0.000 0.688 665 D HN 0.000 nan 8.370 nan 0.000 0.683