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 3h64_1_A DATA FIRST_RESID 176 DATA SEQUENCE YSGPKLEDGK VTISFMKELM QWYKDQKKLH RKCAYQILVQ VKEVLSKLST DATA SEQUENCE LVETTLKETE KITVCGDTHG QFYDLLNIFE LNGLPSETNP YIFNGDFVDR DATA SEQUENCE GSFSVEVILT LFGFKLLYPD HFHLLRGNHE TDNMNQIYGF EGEVKAKYTA DATA SEQUENCE QMYELFSEVF EWLPLAQCIN GKVLIMHGGL FSEDGVTLDD IRKIERNRQP DATA SEQUENCE PDSGPMCDLL WSDPQPQNGR SISKRGVSCQ FGPDVTKAFL EENNLDYIIR DATA SEQUENCE SHEVKAEGYE VAHGGRCVTV FSAPNYCDQM GNKASYIHLQ GSDLRPQFHQ DATA SEQUENCE FTAVPHPNV 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 176 Y HA 0.000 nan 4.550 nan 0.000 0.201 176 Y C 0.000 175.913 175.900 0.022 0.000 1.272 176 Y CA 0.000 58.155 58.100 0.092 0.000 1.940 176 Y CB 0.000 38.506 38.460 0.077 0.000 1.050 177 S N 2.393 117.881 115.700 -0.354 0.000 2.588 177 S HA 0.532 5.004 4.470 0.004 0.000 0.245 177 S C 0.628 174.785 174.600 -0.739 0.000 1.021 177 S CA 0.001 57.999 58.200 -0.337 0.000 1.006 177 S CB 0.230 63.368 63.200 -0.103 0.000 0.830 177 S HN 0.911 nan 8.310 nan 0.000 0.468 178 G N 1.957 109.789 108.800 -1.613 0.000 2.563 178 G HA2 0.553 4.515 3.960 0.004 0.000 0.283 178 G HA3 0.553 4.515 3.960 0.004 0.000 0.283 178 G C -2.933 171.347 174.900 -1.032 0.000 1.309 178 G CA -1.852 41.943 45.100 -2.175 0.000 1.022 178 G HN 0.294 nan 8.290 nan 0.000 0.501 179 P HA 0.210 nan 4.420 nan 0.000 0.268 179 P C -0.555 176.771 177.300 0.043 0.000 1.205 179 P CA 0.160 63.004 63.100 -0.426 0.000 0.771 179 P CB 0.635 31.897 31.700 -0.730 0.000 0.858 180 K N 2.559 123.058 120.400 0.165 0.000 2.378 180 K HA 0.429 4.751 4.320 0.004 0.000 0.252 180 K C -0.162 176.537 176.600 0.164 0.000 0.931 180 K CA -0.874 55.515 56.287 0.170 0.000 0.794 180 K CB 1.821 34.353 32.500 0.052 0.000 1.181 180 K HN 0.401 nan 8.250 nan 0.000 0.425 181 L N 2.113 123.273 121.223 -0.104 0.000 2.461 181 L HA 0.110 4.452 4.340 0.004 0.000 0.272 181 L C 0.656 177.428 176.870 -0.162 0.000 1.197 181 L CA 0.210 54.843 54.840 -0.345 0.000 0.836 181 L CB 0.165 41.964 42.059 -0.434 0.000 1.105 181 L HN 0.362 nan 8.230 nan 0.000 0.477 182 E N 2.613 122.719 120.200 -0.157 0.000 2.115 182 E HA 0.095 4.447 4.350 0.004 0.000 0.282 182 E C -0.837 175.695 176.600 -0.114 0.000 0.987 182 E CA -0.546 55.794 56.400 -0.101 0.000 0.797 182 E CB 0.661 30.316 29.700 -0.075 0.000 1.086 182 E HN 0.478 nan 8.360 nan 0.000 0.397 183 D N 3.007 123.352 120.400 -0.093 0.000 2.686 183 D HA -0.210 4.432 4.640 0.004 0.000 0.235 183 D C 0.917 177.151 176.300 -0.110 0.000 1.160 183 D CA 1.506 55.453 54.000 -0.088 0.000 0.645 183 D CB -1.282 39.473 40.800 -0.075 0.000 1.039 183 D HN 1.038 nan 8.370 nan 0.000 0.423 184 G N -0.831 107.891 108.800 -0.131 0.000 2.184 184 G HA2 -0.351 3.611 3.960 0.004 0.000 0.264 184 G HA3 -0.351 3.611 3.960 0.004 0.000 0.264 184 G C 0.258 175.036 174.900 -0.203 0.000 0.975 184 G CA 0.871 45.881 45.100 -0.150 0.000 0.642 184 G HN 0.508 nan 8.290 nan 0.000 0.536 185 K N -0.253 120.009 120.400 -0.230 0.000 2.435 185 K HA 0.619 4.941 4.320 0.004 0.000 0.251 185 K C -0.066 176.322 176.600 -0.354 0.000 0.954 185 K CA -0.987 55.144 56.287 -0.260 0.000 0.820 185 K CB 2.945 35.333 32.500 -0.187 0.000 1.292 185 K HN 0.017 nan 8.250 nan 0.000 0.436 186 V N 2.183 121.864 119.914 -0.388 0.000 2.637 186 V HA 0.110 4.232 4.120 0.004 0.000 0.296 186 V C 0.568 176.513 176.094 -0.249 0.000 1.046 186 V CA 0.167 62.214 62.300 -0.422 0.000 1.066 186 V CB 0.858 32.476 31.823 -0.341 0.000 0.968 186 V HN 1.003 nan 8.190 nan 0.000 0.483 187 T N 1.915 116.379 114.554 -0.150 0.000 2.907 187 T HA 0.473 4.826 4.350 0.004 0.000 0.290 187 T C 1.067 175.727 174.700 -0.066 0.000 1.066 187 T CA -0.661 61.377 62.100 -0.103 0.000 1.012 187 T CB 1.566 70.402 68.868 -0.052 0.000 1.184 187 T HN 0.334 nan 8.240 nan 0.000 0.522 188 I N 1.395 121.924 120.570 -0.068 0.000 2.264 188 I HA -0.188 3.984 4.170 0.004 0.000 0.248 188 I C 2.366 178.480 176.117 -0.006 0.000 1.111 188 I CA 2.295 63.584 61.300 -0.018 0.000 1.382 188 I CB -0.489 37.544 38.000 0.055 0.000 1.060 188 I HN 0.909 nan 8.210 nan 0.000 0.418 189 S N 0.405 116.107 115.700 0.002 0.000 2.406 189 S HA -0.221 4.252 4.470 0.004 0.000 0.228 189 S C 2.021 176.607 174.600 -0.023 0.000 1.020 189 S CA 0.768 58.964 58.200 -0.007 0.000 0.965 189 S CB -1.136 62.061 63.200 -0.005 0.000 0.798 189 S HN 0.546 nan 8.310 nan 0.000 0.488 190 F N 2.544 122.412 119.950 -0.136 0.000 2.095 190 F HA -0.070 4.460 4.527 0.004 0.000 0.298 190 F C 2.269 177.948 175.800 -0.202 0.000 1.104 190 F CA 1.539 59.439 58.000 -0.167 0.000 1.232 190 F CB -0.320 38.573 39.000 -0.177 0.000 0.987 190 F HN 0.069 nan 8.300 nan 0.000 0.475 191 M N 0.601 120.103 119.600 -0.163 0.000 2.117 191 M HA -0.183 4.299 4.480 0.004 0.000 0.262 191 M C 2.051 178.177 176.300 -0.289 0.000 1.065 191 M CA 1.672 56.744 55.300 -0.380 0.000 1.114 191 M CB -1.236 31.020 32.600 -0.572 0.000 1.361 191 M HN 0.171 nan 8.290 nan 0.000 0.408 192 K N 0.092 120.402 120.400 -0.151 0.000 2.026 192 K HA -0.146 4.176 4.320 0.004 0.000 0.208 192 K C 1.963 178.494 176.600 -0.116 0.000 1.048 192 K CA 1.307 57.552 56.287 -0.070 0.000 0.929 192 K CB -0.139 32.349 32.500 -0.020 0.000 0.713 192 K HN 0.430 nan 8.250 nan 0.000 0.439 193 E N 0.811 120.890 120.200 -0.202 0.000 2.051 193 E HA -0.219 4.133 4.350 0.004 0.000 0.192 193 E C 2.030 178.453 176.600 -0.295 0.000 0.991 193 E CA 0.992 57.257 56.400 -0.225 0.000 0.799 193 E CB -0.133 29.396 29.700 -0.286 0.000 0.748 193 E HN 0.103 nan 8.360 nan 0.000 0.449 194 L N 0.750 121.630 121.223 -0.572 0.000 2.012 194 L HA -0.215 4.128 4.340 0.004 0.000 0.210 194 L C 2.232 178.912 176.870 -0.316 0.000 1.073 194 L CA 1.783 56.236 54.840 -0.644 0.000 0.748 194 L CB -0.255 41.252 42.059 -0.920 0.000 0.891 194 L HN 0.156 nan 8.230 nan 0.000 0.431 195 M N -1.514 118.036 119.600 -0.083 0.000 2.117 195 M HA -0.227 4.255 4.480 0.004 0.000 0.262 195 M C 2.323 178.764 176.300 0.235 0.000 1.065 195 M CA 1.835 57.273 55.300 0.231 0.000 1.114 195 M CB -0.414 32.335 32.600 0.248 0.000 1.361 195 M HN 0.313 nan 8.290 nan 0.000 0.408 196 Q N 0.221 120.095 119.800 0.123 0.000 2.084 196 Q HA -0.184 4.158 4.340 0.004 0.000 0.202 196 Q C 1.800 177.908 176.000 0.180 0.000 0.978 196 Q CA 1.792 57.679 55.803 0.140 0.000 0.844 196 Q CB -0.495 28.304 28.738 0.101 0.000 0.898 196 Q HN 0.647 nan 8.270 nan 0.000 0.426 197 W N -0.478 120.773 121.300 -0.083 0.000 2.335 197 W HA -0.284 4.378 4.660 0.004 0.000 0.311 197 W C 1.238 177.783 176.519 0.042 0.000 1.213 197 W CA 1.510 58.801 57.345 -0.091 0.000 1.274 197 W CB -0.194 29.116 29.460 -0.249 0.000 1.148 197 W HN 0.250 nan 8.180 nan 0.000 0.498 198 Y N 0.721 121.070 120.300 0.082 0.000 2.200 198 Y HA -0.174 4.378 4.550 0.003 0.000 0.290 198 Y C 2.508 178.359 175.900 -0.082 0.000 1.137 198 Y CA 1.529 59.529 58.100 -0.166 0.000 1.163 198 Y CB -1.408 36.727 38.460 -0.542 0.000 0.988 198 Y HN -0.016 nan 8.280 nan 0.000 0.518 199 K N 0.211 120.796 120.400 0.309 0.000 2.089 199 K HA -0.199 4.123 4.320 0.004 0.000 0.210 199 K C 0.671 177.423 176.600 0.254 0.000 1.048 199 K CA 2.027 58.486 56.287 0.286 0.000 0.926 199 K CB -0.134 32.510 32.500 0.239 0.000 0.714 199 K HN 0.173 nan 8.250 nan 0.000 0.448 200 D N 0.634 121.095 120.400 0.102 0.000 2.319 200 D HA -0.014 4.629 4.640 0.004 0.000 0.230 200 D C -0.349 175.914 176.300 -0.062 0.000 1.094 200 D CA 0.345 54.346 54.000 0.002 0.000 0.856 200 D CB 0.426 41.166 40.800 -0.100 0.000 0.915 200 D HN 0.271 nan 8.370 nan 0.000 0.517 201 Q N -0.648 119.158 119.800 0.011 0.000 2.493 201 Q HA -0.198 4.144 4.340 0.004 0.000 0.278 201 Q C -0.343 175.594 176.000 -0.106 0.000 1.216 201 Q CA 0.820 56.634 55.803 0.018 0.000 0.875 201 Q CB -1.572 27.211 28.738 0.075 0.000 1.262 201 Q HN 0.316 nan 8.270 nan 0.000 0.468 202 K N 0.694 120.927 120.400 -0.279 0.000 2.185 202 K HA 0.587 4.909 4.320 0.004 0.000 0.240 202 K C -0.227 176.359 176.600 -0.024 0.000 0.983 202 K CA -0.816 55.193 56.287 -0.464 0.000 0.873 202 K CB 1.491 33.071 32.500 -1.534 0.000 1.118 202 K HN -0.020 nan 8.250 nan 0.000 0.441 203 K N 1.799 122.344 120.400 0.243 0.000 2.159 203 K HA 0.245 4.567 4.320 0.004 0.000 0.266 203 K C -0.871 176.206 176.600 0.795 0.000 0.975 203 K CA -0.768 55.791 56.287 0.454 0.000 0.865 203 K CB 0.816 33.437 32.500 0.202 0.000 1.087 203 K HN 0.331 nan 8.250 nan 0.000 0.446 204 L N 4.223 125.892 121.223 0.743 0.000 2.416 204 L HA 0.137 4.479 4.340 0.004 0.000 0.272 204 L C -0.258 176.936 176.870 0.539 0.000 1.161 204 L CA 0.270 55.459 54.840 0.583 0.000 0.845 204 L CB 0.197 42.542 42.059 0.477 0.000 1.119 204 L HN 0.683 nan 8.230 nan 0.000 0.464 205 H N 3.371 122.601 119.070 0.266 0.000 3.001 205 H HA 0.025 4.583 4.556 0.003 0.000 0.334 205 H C 1.269 176.663 175.328 0.110 0.000 1.034 205 H CA 1.133 57.153 56.048 -0.047 0.000 1.420 205 H CB 0.704 30.038 29.762 -0.714 0.000 1.405 205 H HN 0.673 nan 8.280 nan 0.000 0.593 206 R N 3.802 124.178 120.500 -0.207 0.000 2.139 206 R HA -0.172 4.170 4.340 0.004 0.000 0.243 206 R C 1.210 177.514 176.300 0.007 0.000 1.145 206 R CA 1.820 57.864 56.100 -0.094 0.000 0.976 206 R CB -0.194 30.040 30.300 -0.109 0.000 0.866 206 R HN 0.548 nan 8.270 nan 0.000 0.449 207 K N 0.533 121.062 120.400 0.215 0.000 2.103 207 K HA -0.033 4.289 4.320 0.004 0.000 0.204 207 K C 2.234 178.910 176.600 0.127 0.000 1.052 207 K CA 1.428 57.812 56.287 0.162 0.000 0.945 207 K CB -0.153 32.423 32.500 0.128 0.000 0.722 207 K HN 0.225 nan 8.250 nan 0.000 0.443 208 C N 0.921 120.297 119.300 0.127 0.000 2.466 208 C HA 0.001 4.463 4.460 0.004 0.000 0.278 208 C C 2.970 178.002 174.990 0.070 0.000 1.288 208 C CA 0.768 59.834 59.018 0.079 0.000 1.722 208 C CB -0.778 27.053 27.740 0.152 0.000 2.017 208 C HN 0.533 nan 8.230 nan 0.000 0.488 209 A N -0.667 122.202 122.820 0.081 0.000 1.930 209 A HA -0.203 4.119 4.320 0.004 0.000 0.217 209 A C 1.972 179.496 177.584 -0.100 0.000 1.175 209 A CA 1.646 53.687 52.037 0.007 0.000 0.627 209 A CB -0.933 17.991 19.000 -0.127 0.000 0.815 209 A HN 0.701 nan 8.150 nan 0.000 0.443 210 Y N 0.393 120.574 120.300 -0.198 0.000 2.181 210 Y HA -0.230 4.322 4.550 0.003 0.000 0.288 210 Y C 2.487 178.283 175.900 -0.173 0.000 1.146 210 Y CA 2.274 60.249 58.100 -0.209 0.000 1.164 210 Y CB -0.292 38.065 38.460 -0.171 0.000 0.982 210 Y HN 0.393 nan 8.280 nan 0.000 0.515 211 Q N 0.103 119.837 119.800 -0.110 0.000 2.124 211 Q HA -0.179 4.163 4.340 0.004 0.000 0.202 211 Q C 2.330 178.171 176.000 -0.265 0.000 0.977 211 Q CA 2.003 57.684 55.803 -0.204 0.000 0.850 211 Q CB -0.160 28.512 28.738 -0.109 0.000 0.901 211 Q HN 0.596 nan 8.270 nan 0.000 0.429 212 I N 0.554 121.003 120.570 -0.202 0.000 2.179 212 I HA -0.316 3.856 4.170 0.004 0.000 0.242 212 I C 2.191 178.164 176.117 -0.239 0.000 1.088 212 I CA 1.113 62.313 61.300 -0.166 0.000 1.357 212 I CB -0.240 37.751 38.000 -0.016 0.000 1.051 212 I HN 0.207 nan 8.210 nan 0.000 0.409 213 L N 0.244 121.278 121.223 -0.315 0.000 2.017 213 L HA -0.181 4.162 4.340 0.004 0.000 0.208 213 L C 2.741 179.342 176.870 -0.448 0.000 1.073 213 L CA 1.469 56.056 54.840 -0.422 0.000 0.745 213 L CB -0.824 40.919 42.059 -0.526 0.000 0.894 213 L HN 0.251 nan 8.230 nan 0.000 0.432 214 V N -2.770 116.815 119.914 -0.549 0.000 2.407 214 V HA -0.268 3.854 4.120 0.004 0.000 0.248 214 V C 2.154 178.051 176.094 -0.329 0.000 1.055 214 V CA 1.472 63.495 62.300 -0.461 0.000 1.049 214 V CB -0.824 30.673 31.823 -0.544 0.000 0.662 214 V HN 0.494 nan 8.190 nan 0.000 0.455 215 Q N -0.059 119.557 119.800 -0.307 0.000 2.079 215 Q HA -0.046 4.296 4.340 0.004 0.000 0.200 215 Q C 2.464 178.322 176.000 -0.237 0.000 0.974 215 Q CA 1.745 57.404 55.803 -0.240 0.000 0.840 215 Q CB -0.240 28.370 28.738 -0.214 0.000 0.898 215 Q HN 0.574 nan 8.270 nan 0.000 0.430 216 V N 1.141 120.887 119.914 -0.281 0.000 2.809 216 V HA -0.207 3.915 4.120 0.004 0.000 0.256 216 V C 2.217 178.138 176.094 -0.289 0.000 1.080 216 V CA 1.435 63.557 62.300 -0.296 0.000 1.102 216 V CB -0.244 31.319 31.823 -0.434 0.000 0.705 216 V HN 0.265 nan 8.190 nan 0.000 0.475 217 K N 0.132 120.356 120.400 -0.294 0.000 2.057 217 K HA -0.268 4.054 4.320 0.004 0.000 0.207 217 K C 2.083 178.515 176.600 -0.280 0.000 1.049 217 K CA 2.100 58.254 56.287 -0.222 0.000 0.931 217 K CB -0.096 32.295 32.500 -0.183 0.000 0.714 217 K HN 0.570 nan 8.250 nan 0.000 0.440 218 E N 0.337 120.379 120.200 -0.263 0.000 2.077 218 E HA -0.141 4.211 4.350 0.004 0.000 0.193 218 E C 1.738 178.197 176.600 -0.236 0.000 0.989 218 E CA 1.467 57.708 56.400 -0.265 0.000 0.800 218 E CB -0.139 29.436 29.700 -0.209 0.000 0.746 218 E HN 0.125 nan 8.360 nan 0.000 0.452 219 V N 0.847 120.654 119.914 -0.178 0.000 2.343 219 V HA -0.250 3.873 4.120 0.004 0.000 0.247 219 V C 2.486 178.524 176.094 -0.094 0.000 1.051 219 V CA 1.833 64.064 62.300 -0.116 0.000 1.036 219 V CB -0.503 31.271 31.823 -0.081 0.000 0.654 219 V HN 0.336 nan 8.190 nan 0.000 0.451 220 L N 0.745 121.912 121.223 -0.093 0.000 2.109 220 L HA -0.110 4.232 4.340 0.004 0.000 0.207 220 L C 2.671 179.514 176.870 -0.045 0.000 1.086 220 L CA 1.657 56.505 54.840 0.013 0.000 0.760 220 L CB -0.724 41.403 42.059 0.114 0.000 0.910 220 L HN 0.550 nan 8.230 nan 0.000 0.437 221 S N -0.734 114.733 115.700 -0.388 0.000 2.469 221 S HA -0.110 4.362 4.470 0.004 0.000 0.238 221 S C 1.710 176.014 174.600 -0.494 0.000 0.998 221 S CA 0.658 58.291 58.200 -0.946 0.000 0.957 221 S CB -0.180 62.064 63.200 -1.593 0.000 0.764 221 S HN 0.284 nan 8.310 nan 0.000 0.514 222 K N 0.904 121.153 120.400 -0.250 0.000 2.393 222 K HA 0.377 4.699 4.320 0.004 0.000 0.193 222 K C 0.443 177.025 176.600 -0.030 0.000 1.026 222 K CA -0.043 56.166 56.287 -0.131 0.000 1.064 222 K CB -0.335 32.102 32.500 -0.106 0.000 0.833 222 K HN 0.467 nan 8.250 nan 0.000 0.521 223 L N 1.082 122.317 121.223 0.020 0.000 2.395 223 L HA 0.158 4.500 4.340 0.004 0.000 0.269 223 L C 0.995 177.931 176.870 0.109 0.000 1.133 223 L CA -0.451 54.435 54.840 0.078 0.000 0.812 223 L CB 0.992 43.123 42.059 0.119 0.000 1.125 223 L HN -0.070 nan 8.230 nan 0.000 0.452 224 S N 0.392 116.148 115.700 0.094 0.000 2.573 224 S HA -0.003 4.469 4.470 0.004 0.000 0.277 224 S C 1.259 175.933 174.600 0.124 0.000 1.346 224 S CA -0.342 57.917 58.200 0.099 0.000 1.034 224 S CB 0.936 64.179 63.200 0.071 0.000 0.879 224 S HN 0.703 nan 8.310 nan 0.000 0.528 225 T N 2.934 117.562 114.554 0.123 0.000 2.833 225 T HA -0.063 4.289 4.350 0.004 0.000 0.269 225 T C 0.454 175.217 174.700 0.105 0.000 1.054 225 T CA 0.904 63.077 62.100 0.122 0.000 1.135 225 T CB -0.240 68.691 68.868 0.106 0.000 0.869 225 T HN 0.433 nan 8.240 nan 0.000 0.466 226 L N 2.493 123.768 121.223 0.088 0.000 2.276 226 L HA 0.468 4.810 4.340 0.004 0.000 0.286 226 L C -0.702 176.203 176.870 0.059 0.000 1.024 226 L CA -0.616 54.269 54.840 0.074 0.000 0.826 226 L CB 0.915 43.014 42.059 0.067 0.000 1.211 226 L HN -0.172 nan 8.230 nan 0.000 0.422 227 V N 5.195 125.140 119.914 0.052 0.000 2.488 227 V HA 0.259 4.381 4.120 0.004 0.000 0.277 227 V C 0.191 176.278 176.094 -0.011 0.000 1.046 227 V CA -0.356 61.962 62.300 0.031 0.000 0.986 227 V CB 0.813 32.656 31.823 0.034 0.000 0.989 227 V HN 0.732 nan 8.190 nan 0.000 0.475 228 E N 2.942 123.136 120.200 -0.009 0.000 2.158 228 E HA 0.550 4.902 4.350 0.004 0.000 0.271 228 E C -0.772 175.803 176.600 -0.041 0.000 0.911 228 E CA -0.467 55.918 56.400 -0.025 0.000 0.767 228 E CB 1.906 31.601 29.700 -0.008 0.000 1.120 228 E HN 0.651 nan 8.360 nan 0.000 0.405 229 T N 1.968 116.482 114.554 -0.067 0.000 2.848 229 T HA 0.348 4.700 4.350 0.004 0.000 0.285 229 T C -0.476 174.194 174.700 -0.049 0.000 0.995 229 T CA -0.654 61.400 62.100 -0.077 0.000 0.970 229 T CB 1.653 70.421 68.868 -0.166 0.000 0.976 229 T HN 0.234 nan 8.240 nan 0.000 0.441 230 T N 3.562 118.100 114.554 -0.026 0.000 2.794 230 T HA 0.556 4.908 4.350 0.004 0.000 0.280 230 T C -0.764 173.934 174.700 -0.004 0.000 0.987 230 T CA -0.582 61.510 62.100 -0.014 0.000 0.993 230 T CB 0.825 69.691 68.868 -0.004 0.000 0.939 230 T HN 0.174 nan 8.240 nan 0.000 0.449 231 L N 4.029 125.248 121.223 -0.006 0.000 2.298 231 L HA 0.448 4.790 4.340 0.004 0.000 0.284 231 L C 0.242 177.113 176.870 0.003 0.000 1.013 231 L CA -0.399 54.442 54.840 0.002 0.000 0.824 231 L CB 0.967 43.020 42.059 -0.010 0.000 1.221 231 L HN 0.524 nan 8.230 nan 0.000 0.418 232 K N 2.800 123.205 120.400 0.010 0.000 2.149 232 K HA 0.120 4.442 4.320 0.004 0.000 0.245 232 K C 1.073 177.674 176.600 0.000 0.000 1.024 232 K CA -0.369 55.921 56.287 0.006 0.000 0.899 232 K CB 0.651 33.157 32.500 0.011 0.000 1.038 232 K HN 0.588 nan 8.250 nan 0.000 0.496 233 E N 0.326 120.526 120.200 -0.000 0.000 2.130 233 E HA -0.226 4.126 4.350 0.004 0.000 0.196 233 E C 1.194 177.789 176.600 -0.009 0.000 0.998 233 E CA 1.966 58.364 56.400 -0.003 0.000 0.806 233 E CB -0.560 29.139 29.700 -0.001 0.000 0.738 233 E HN 0.755 nan 8.360 nan 0.000 0.459 234 T N -1.866 112.682 114.554 -0.010 0.000 3.105 234 T HA 0.198 4.550 4.350 0.004 0.000 0.253 234 T C 0.331 175.014 174.700 -0.028 0.000 1.047 234 T CA -0.412 61.677 62.100 -0.019 0.000 0.944 234 T CB 0.132 68.990 68.868 -0.016 0.000 1.016 234 T HN 0.037 nan 8.240 nan 0.000 0.544 235 E N 1.756 121.942 120.200 -0.023 0.000 2.214 235 E HA 0.480 4.832 4.350 0.004 0.000 0.274 235 E C -0.271 176.300 176.600 -0.049 0.000 0.977 235 E CA -0.947 55.435 56.400 -0.029 0.000 0.827 235 E CB 1.509 31.211 29.700 0.002 0.000 1.130 235 E HN 0.503 nan 8.360 nan 0.000 0.394 236 K N 2.048 122.399 120.400 -0.082 0.000 2.352 236 K HA 0.735 5.057 4.320 0.004 0.000 0.240 236 K C -0.943 175.585 176.600 -0.120 0.000 1.017 236 K CA -0.811 55.402 56.287 -0.124 0.000 0.851 236 K CB 1.976 34.345 32.500 -0.219 0.000 1.261 236 K HN 0.496 nan 8.250 nan 0.000 0.451 237 I N 0.030 120.516 120.570 -0.139 0.000 2.913 237 I HA 0.259 4.431 4.170 0.004 0.000 0.302 237 I C -1.523 174.491 176.117 -0.171 0.000 1.246 237 I CA -0.378 60.840 61.300 -0.136 0.000 1.010 237 I CB 2.888 40.852 38.000 -0.060 0.000 1.259 237 I HN 0.772 nan 8.210 nan 0.000 0.434 238 T N 5.177 119.569 114.554 -0.269 0.000 2.797 238 T HA 0.576 4.928 4.350 0.004 0.000 0.279 238 T C -1.009 173.552 174.700 -0.232 0.000 0.991 238 T CA -0.412 61.531 62.100 -0.262 0.000 0.979 238 T CB 1.629 70.089 68.868 -0.681 0.000 0.943 238 T HN 0.242 nan 8.240 nan 0.000 0.444 239 V N 2.865 122.714 119.914 -0.110 0.000 2.378 239 V HA 0.412 4.534 4.120 0.004 0.000 0.288 239 V C -0.063 175.993 176.094 -0.063 0.000 1.016 239 V CA -0.854 61.392 62.300 -0.089 0.000 0.840 239 V CB 1.094 32.906 31.823 -0.018 0.000 0.994 239 V HN 1.028 nan 8.190 nan 0.000 0.431 240 C N 3.616 122.797 119.300 -0.198 0.000 2.397 240 C HA 0.893 5.355 4.460 0.004 0.000 0.343 240 C C 1.264 176.262 174.990 0.014 0.000 1.188 240 C CA -0.235 58.714 59.018 -0.115 0.000 1.992 240 C CB 1.216 28.690 27.740 -0.444 0.000 2.358 240 C HN 1.052 nan 8.230 nan 0.000 0.518 241 G N 0.690 109.546 108.800 0.093 0.000 2.695 241 G HA2 0.435 4.397 3.960 0.004 0.000 0.213 241 G HA3 0.435 4.397 3.960 0.004 0.000 0.213 241 G C -0.889 174.026 174.900 0.026 0.000 1.406 241 G CA -0.259 44.890 45.100 0.081 0.000 1.049 241 G HN 0.736 nan 8.290 nan 0.000 0.573 242 D N -0.341 119.987 120.400 -0.120 0.000 2.449 242 D HA 0.278 4.920 4.640 0.004 0.000 0.236 242 D C 1.359 177.488 176.300 -0.285 0.000 1.149 242 D CA 0.895 54.735 54.000 -0.267 0.000 0.878 242 D CB 1.226 41.829 40.800 -0.327 0.000 1.198 242 D HN 0.400 nan 8.370 nan 0.000 0.446 243 T N -2.842 111.602 114.554 -0.185 0.000 2.964 243 T HA -0.018 4.334 4.350 0.004 0.000 0.250 243 T C 0.481 175.201 174.700 0.033 0.000 0.982 243 T CA -0.220 61.867 62.100 -0.022 0.000 0.959 243 T CB -0.030 68.900 68.868 0.103 0.000 1.141 243 T HN 0.486 nan 8.240 nan 0.000 0.494 244 H N 1.909 120.978 119.070 -0.002 0.000 2.692 244 H HA -0.150 4.408 4.556 0.003 0.000 0.316 244 H C 1.477 176.836 175.328 0.052 0.000 1.176 244 H CA 0.993 57.045 56.048 0.006 0.000 1.142 244 H CB -1.936 27.880 29.762 0.088 0.000 1.475 244 H HN 0.987 nan 8.280 nan 0.000 0.423 245 G N 0.703 109.587 108.800 0.139 0.000 2.225 245 G HA2 -0.352 3.610 3.960 0.004 0.000 0.267 245 G HA3 -0.352 3.610 3.960 0.004 0.000 0.267 245 G C 0.341 175.410 174.900 0.282 0.000 1.024 245 G CA 0.573 45.777 45.100 0.174 0.000 0.784 245 G HN 0.612 nan 8.290 nan 0.000 0.507 246 Q N -0.689 119.259 119.800 0.247 0.000 3.006 246 Q HA 0.437 4.779 4.340 0.004 0.000 0.260 246 Q C 1.175 177.312 176.000 0.229 0.000 1.356 246 Q CA -0.805 55.164 55.803 0.278 0.000 1.070 246 Q CB 0.018 28.887 28.738 0.217 0.000 1.507 246 Q HN 0.475 nan 8.270 nan 0.000 0.568 247 F N 0.596 120.603 119.950 0.095 0.000 2.186 247 F HA -0.218 4.311 4.527 0.003 0.000 0.299 247 F C 0.869 176.489 175.800 -0.300 0.000 1.090 247 F CA 1.534 59.436 58.000 -0.163 0.000 1.307 247 F CB 0.183 38.989 39.000 -0.323 0.000 1.019 247 F HN 0.411 nan 8.300 nan 0.000 0.489 248 Y N 0.558 120.718 120.300 -0.234 0.000 2.293 248 Y HA -0.181 4.371 4.550 0.003 0.000 0.291 248 Y C 2.364 178.166 175.900 -0.163 0.000 1.137 248 Y CA 1.422 59.372 58.100 -0.249 0.000 1.202 248 Y CB -0.760 37.649 38.460 -0.085 0.000 0.990 248 Y HN 0.076 nan 8.280 nan 0.000 0.537 249 D N -0.130 120.316 120.400 0.078 0.000 2.117 249 D HA -0.142 4.500 4.640 0.004 0.000 0.198 249 D C 2.193 178.453 176.300 -0.067 0.000 0.982 249 D CA 0.863 54.930 54.000 0.113 0.000 0.828 249 D CB -0.453 40.499 40.800 0.253 0.000 0.967 249 D HN 0.260 nan 8.370 nan 0.000 0.464 250 L N 1.196 122.297 121.223 -0.204 0.000 1.989 250 L HA -0.167 4.175 4.340 0.004 0.000 0.211 250 L C 2.292 178.753 176.870 -0.683 0.000 1.071 250 L CA 1.459 56.027 54.840 -0.453 0.000 0.749 250 L CB -0.663 41.123 42.059 -0.455 0.000 0.890 250 L HN -0.004 nan 8.230 nan 0.000 0.431 251 L N -0.396 120.442 121.223 -0.641 0.000 2.043 251 L HA -0.282 4.060 4.340 0.004 0.000 0.212 251 L C 2.430 179.168 176.870 -0.219 0.000 1.075 251 L CA 1.813 56.407 54.840 -0.410 0.000 0.752 251 L CB -0.951 40.838 42.059 -0.449 0.000 0.891 251 L HN 0.466 nan 8.230 nan 0.000 0.432 252 N N 0.769 119.355 118.700 -0.190 0.000 2.069 252 N HA -0.202 4.540 4.740 0.004 0.000 0.191 252 N C 1.759 177.147 175.510 -0.204 0.000 1.031 252 N CA 1.443 54.427 53.050 -0.111 0.000 0.852 252 N CB -0.178 38.300 38.487 -0.016 0.000 1.018 252 N HN 0.230 nan 8.380 nan 0.000 0.423 253 I N -0.518 119.825 120.570 -0.379 0.000 2.151 253 I HA -0.290 3.882 4.170 0.004 0.000 0.243 253 I C 1.440 177.456 176.117 -0.168 0.000 1.080 253 I CA 0.997 62.034 61.300 -0.439 0.000 1.339 253 I CB -0.369 37.344 38.000 -0.478 0.000 1.039 253 I HN 0.099 nan 8.210 nan 0.000 0.409 254 F N 0.954 120.824 119.950 -0.133 0.000 2.234 254 F HA -0.120 4.409 4.527 0.003 0.000 0.299 254 F C 2.496 178.258 175.800 -0.063 0.000 1.087 254 F CA 0.956 58.895 58.000 -0.103 0.000 1.340 254 F CB -0.948 37.966 39.000 -0.143 0.000 1.031 254 F HN 0.120 nan 8.300 nan 0.000 0.500 255 E N 0.090 120.362 120.200 0.119 0.000 2.107 255 E HA -0.129 4.223 4.350 0.004 0.000 0.191 255 E C 2.311 178.950 176.600 0.065 0.000 0.982 255 E CA 0.745 57.190 56.400 0.076 0.000 0.809 255 E CB -0.225 29.505 29.700 0.049 0.000 0.756 255 E HN 0.333 nan 8.360 nan 0.000 0.459 256 L N 0.363 121.614 121.223 0.046 0.000 2.109 256 L HA -0.110 4.232 4.340 0.004 0.000 0.207 256 L C 1.954 178.885 176.870 0.101 0.000 1.086 256 L CA 0.908 55.798 54.840 0.084 0.000 0.760 256 L CB -0.014 42.108 42.059 0.104 0.000 0.910 256 L HN 0.114 nan 8.230 nan 0.000 0.437 257 N N -0.693 118.034 118.700 0.046 0.000 2.159 257 N HA 0.190 4.933 4.740 0.004 0.000 0.217 257 N C 0.105 175.643 175.510 0.046 0.000 1.223 257 N CA 0.671 53.726 53.050 0.007 0.000 0.896 257 N CB 1.011 39.314 38.487 -0.307 0.000 1.064 257 N HN 0.219 nan 8.380 nan 0.000 0.518 258 G N 0.524 109.374 108.800 0.084 0.000 2.692 258 G HA2 -0.175 3.787 3.960 0.004 0.000 0.686 258 G HA3 -0.175 3.787 3.960 0.004 0.000 0.686 258 G C -0.744 174.181 174.900 0.043 0.000 1.243 258 G CA -0.494 44.637 45.100 0.052 0.000 0.782 258 G HN 0.210 nan 8.290 nan 0.000 0.625 259 L N 2.083 123.242 121.223 -0.107 0.000 2.483 259 L HA 0.226 4.568 4.340 0.004 0.000 0.276 259 L C -1.363 175.282 176.870 -0.376 0.000 1.213 259 L CA -1.237 53.363 54.840 -0.400 0.000 0.843 259 L CB 0.322 42.215 42.059 -0.276 0.000 1.107 259 L HN 0.389 nan 8.230 nan 0.000 0.487 260 P HA 0.047 nan 4.420 nan 0.000 0.267 260 P C -0.732 176.230 177.300 -0.564 0.000 1.200 260 P CA 0.043 62.897 63.100 -0.409 0.000 0.772 260 P CB 0.903 32.153 31.700 -0.751 0.000 0.855 261 S N 0.164 115.494 115.700 -0.617 0.000 2.655 261 S HA 0.259 4.731 4.470 0.004 0.000 0.266 261 S C 0.567 174.717 174.600 -0.751 0.000 1.149 261 S CA -0.738 56.795 58.200 -1.111 0.000 0.818 261 S CB 0.548 63.405 63.200 -0.571 0.000 1.130 261 S HN 0.205 nan 8.310 nan 0.000 0.476 262 E N 1.042 120.837 120.200 -0.676 0.000 2.267 262 E HA -0.026 4.326 4.350 0.004 0.000 0.197 262 E C 1.473 177.683 176.600 -0.650 0.000 0.998 262 E CA 1.775 57.711 56.400 -0.774 0.000 0.830 262 E CB -0.369 29.037 29.700 -0.489 0.000 0.751 262 E HN 0.810 nan 8.360 nan 0.000 0.491 263 T N -3.316 111.014 114.554 -0.373 0.000 3.085 263 T HA 0.133 4.485 4.350 0.004 0.000 0.264 263 T C 0.430 175.008 174.700 -0.203 0.000 1.019 263 T CA -0.498 61.459 62.100 -0.238 0.000 0.910 263 T CB -0.086 68.681 68.868 -0.169 0.000 1.059 263 T HN 0.020 nan 8.240 nan 0.000 0.542 264 N N 2.077 120.645 118.700 -0.219 0.000 2.733 264 N HA 0.295 5.037 4.740 0.004 0.000 0.271 264 N C -3.209 172.245 175.510 -0.094 0.000 1.720 264 N CA -1.406 51.537 53.050 -0.178 0.000 0.803 264 N CB 1.442 39.840 38.487 -0.148 0.000 1.208 264 N HN 0.165 nan 8.380 nan 0.000 0.498 265 P HA 0.216 nan 4.420 nan 0.000 0.274 265 P C -1.293 176.028 177.300 0.035 0.000 1.237 265 P CA 0.229 63.404 63.100 0.124 0.000 0.793 265 P CB 0.682 32.508 31.700 0.209 0.000 0.977 266 Y N 0.052 120.394 120.300 0.070 0.000 2.545 266 Y HA 0.582 5.134 4.550 0.004 0.000 0.348 266 Y C 0.045 175.875 175.900 -0.116 0.000 1.002 266 Y CA -0.586 57.468 58.100 -0.077 0.000 1.039 266 Y CB 1.757 40.185 38.460 -0.054 0.000 1.271 266 Y HN 0.116 nan 8.280 nan 0.000 0.467 267 I N 2.914 123.471 120.570 -0.023 0.000 2.447 267 I HA 0.316 4.488 4.170 0.004 0.000 0.287 267 I C -1.470 174.572 176.117 -0.125 0.000 1.023 267 I CA -0.485 60.816 61.300 0.001 0.000 1.083 267 I CB 1.345 39.351 38.000 0.011 0.000 1.245 267 I HN 0.365 nan 8.210 nan 0.000 0.434 268 F N 4.352 124.336 119.950 0.056 0.000 2.388 268 F HA 0.309 4.838 4.527 0.004 0.000 0.358 268 F C 0.785 176.765 175.800 0.301 0.000 1.122 268 F CA -0.532 57.586 58.000 0.196 0.000 1.056 268 F CB 0.986 40.107 39.000 0.202 0.000 1.155 268 F HN 0.393 nan 8.300 nan 0.000 0.461 269 N N 3.223 122.104 118.700 0.302 0.000 3.324 269 N HA 0.367 5.109 4.740 0.004 0.000 0.302 269 N C 0.198 175.788 175.510 0.134 0.000 1.360 269 N CA 0.604 53.769 53.050 0.191 0.000 1.190 269 N CB -0.230 38.331 38.487 0.123 0.000 1.462 269 N HN 0.872 nan 8.380 nan 0.000 0.532 270 G N 1.146 109.857 108.800 -0.147 0.000 2.829 270 G HA2 -0.204 3.758 3.960 0.004 0.000 0.628 270 G HA3 -0.204 3.758 3.960 0.004 0.000 0.628 270 G C -0.651 173.604 174.900 -1.075 0.000 1.412 270 G CA -0.336 44.246 45.100 -0.863 0.000 0.864 270 G HN 0.485 nan 8.290 nan 0.000 0.544 271 D N -1.355 118.274 120.400 -1.285 0.000 2.705 271 D HA -0.154 4.489 4.640 0.004 0.000 0.240 271 D C 1.021 176.780 176.300 -0.901 0.000 1.137 271 D CA 1.624 55.035 54.000 -0.981 0.000 0.677 271 D CB -1.191 39.179 40.800 -0.717 0.000 1.049 271 D HN 0.630 nan 8.370 nan 0.000 0.427 272 F N -1.034 118.656 119.950 -0.433 0.000 2.456 272 F HA 0.075 4.604 4.527 0.003 0.000 0.298 272 F C 1.771 177.370 175.800 -0.335 0.000 1.104 272 F CA 0.339 58.131 58.000 -0.347 0.000 1.435 272 F CB -0.326 38.474 39.000 -0.333 0.000 1.078 272 F HN 0.156 nan 8.300 nan 0.000 0.546 273 V N -3.761 116.004 119.914 -0.247 0.000 3.158 273 V HA 0.675 4.797 4.120 0.004 0.000 0.315 273 V C -0.795 175.296 176.094 -0.006 0.000 1.148 273 V CA -1.282 60.895 62.300 -0.205 0.000 1.042 273 V CB 1.765 33.208 31.823 -0.632 0.000 1.101 273 V HN 0.066 nan 8.190 nan 0.000 0.448 274 D N 0.340 120.822 120.400 0.136 0.000 10.737 274 D HA -0.046 4.596 4.640 0.004 0.000 0.342 274 D C 0.707 177.086 176.300 0.131 0.000 3.138 274 D CA 0.725 54.856 54.000 0.219 0.000 2.684 274 D CB -0.128 40.846 40.800 0.289 0.000 1.221 274 D HN 1.023 nan 8.370 nan 0.000 0.944 275 R N -1.726 118.820 120.500 0.077 0.000 1.234 275 R HA -0.150 4.192 4.340 0.004 0.000 0.032 275 R C 1.106 177.371 176.300 -0.059 0.000 0.957 275 R CA 2.217 58.291 56.100 -0.043 0.000 1.983 275 R CB -2.146 28.024 30.300 -0.216 0.000 0.180 275 R HN 0.754 nan 8.270 nan 0.000 0.729 276 G N -0.014 108.783 108.800 -0.005 0.000 2.606 276 G HA2 0.343 4.305 3.960 0.004 0.000 0.252 276 G HA3 0.343 4.305 3.960 0.004 0.000 0.252 276 G C 0.636 175.468 174.900 -0.113 0.000 1.206 276 G CA 0.387 45.464 45.100 -0.038 0.000 0.861 276 G HN 0.252 nan 8.290 nan 0.000 0.561 277 S N -0.539 114.953 115.700 -0.346 0.000 2.575 277 S HA 0.139 4.611 4.470 0.004 0.000 0.215 277 S C 0.067 174.232 174.600 -0.724 0.000 0.966 277 S CA 0.173 58.013 58.200 -0.600 0.000 0.911 277 S CB -0.054 62.601 63.200 -0.908 0.000 0.780 277 S HN 0.466 nan 8.310 nan 0.000 0.514 278 F N 0.727 120.691 119.950 0.024 0.000 2.831 278 F HA 0.415 4.944 4.527 0.003 0.000 0.355 278 F C 1.399 177.192 175.800 -0.012 0.000 1.341 278 F CA -0.569 57.426 58.000 -0.008 0.000 1.201 278 F CB -0.146 38.888 39.000 0.058 0.000 1.058 278 F HN -0.087 nan 8.300 nan 0.000 0.514 279 S N -0.084 115.695 115.700 0.132 0.000 2.368 279 S HA -0.132 4.340 4.470 0.004 0.000 0.225 279 S C 2.301 176.985 174.600 0.140 0.000 1.030 279 S CA 1.247 59.535 58.200 0.146 0.000 0.999 279 S CB -0.131 63.236 63.200 0.277 0.000 0.844 279 S HN 0.324 nan 8.310 nan 0.000 0.459 280 V N 1.771 121.788 119.914 0.173 0.000 2.332 280 V HA -0.201 3.921 4.120 0.004 0.000 0.248 280 V C 2.346 178.392 176.094 -0.079 0.000 1.055 280 V CA 1.885 64.269 62.300 0.140 0.000 1.038 280 V CB -0.750 31.151 31.823 0.129 0.000 0.651 280 V HN 0.386 nan 8.190 nan 0.000 0.450 281 E N -0.148 119.822 120.200 -0.382 0.000 2.072 281 E HA -0.137 4.215 4.350 0.004 0.000 0.191 281 E C 2.159 178.563 176.600 -0.326 0.000 0.985 281 E CA 1.157 56.974 56.400 -0.972 0.000 0.801 281 E CB -0.558 28.219 29.700 -1.539 0.000 0.750 281 E HN 0.382 nan 8.360 nan 0.000 0.452 282 V N 0.818 120.719 119.914 -0.022 0.000 2.255 282 V HA -0.249 3.873 4.120 0.004 0.000 0.247 282 V C 2.204 178.281 176.094 -0.028 0.000 1.051 282 V CA 1.698 64.070 62.300 0.119 0.000 1.018 282 V CB -0.377 31.496 31.823 0.084 0.000 0.641 282 V HN 0.239 nan 8.190 nan 0.000 0.445 283 I N -0.690 119.819 120.570 -0.102 0.000 2.252 283 I HA -0.172 4.001 4.170 0.004 0.000 0.245 283 I C 2.045 178.006 176.117 -0.259 0.000 1.102 283 I CA 1.611 62.720 61.300 -0.318 0.000 1.385 283 I CB -0.238 37.573 38.000 -0.314 0.000 1.064 283 I HN 0.168 nan 8.210 nan 0.000 0.414 284 L N -0.653 120.637 121.223 0.112 0.000 2.156 284 L HA -0.167 4.175 4.340 0.004 0.000 0.208 284 L C 2.339 179.375 176.870 0.276 0.000 1.095 284 L CA 1.442 56.472 54.840 0.315 0.000 0.770 284 L CB -1.024 41.334 42.059 0.499 0.000 0.914 284 L HN 0.207 nan 8.230 nan 0.000 0.439 285 T N 0.511 115.232 114.554 0.278 0.000 2.674 285 T HA -0.178 4.174 4.350 0.004 0.000 0.265 285 T C 1.973 176.793 174.700 0.200 0.000 1.039 285 T CA 1.317 63.572 62.100 0.258 0.000 1.150 285 T CB -0.300 68.854 68.868 0.476 0.000 0.864 285 T HN 0.187 nan 8.240 nan 0.000 0.427 286 L N -0.188 121.108 121.223 0.122 0.000 2.042 286 L HA -0.080 4.263 4.340 0.004 0.000 0.210 286 L C 2.498 179.545 176.870 0.295 0.000 1.076 286 L CA 1.270 56.200 54.840 0.150 0.000 0.749 286 L CB -0.679 41.241 42.059 -0.231 0.000 0.893 286 L HN 0.180 nan 8.230 nan 0.000 0.432 287 F N 0.639 120.662 119.950 0.122 0.000 2.171 287 F HA -0.093 4.436 4.527 0.004 0.000 0.300 287 F C 2.519 178.334 175.800 0.025 0.000 1.090 287 F CA 0.967 59.031 58.000 0.107 0.000 1.293 287 F CB -1.674 37.403 39.000 0.128 0.000 1.013 287 F HN 0.028 nan 8.300 nan 0.000 0.486 288 G N -0.600 108.302 108.800 0.171 0.000 2.446 288 G HA2 -0.276 3.686 3.960 0.004 0.000 0.217 288 G HA3 -0.276 3.686 3.960 0.004 0.000 0.217 288 G C 1.613 176.379 174.900 -0.222 0.000 1.168 288 G CA 0.637 45.711 45.100 -0.043 0.000 0.771 288 G HN 0.255 nan 8.290 nan 0.000 0.551 289 F N 1.034 120.835 119.950 -0.249 0.000 2.293 289 F HA 0.093 4.622 4.527 0.003 0.000 0.300 289 F C 2.484 178.042 175.800 -0.403 0.000 1.086 289 F CA 1.288 58.940 58.000 -0.581 0.000 1.375 289 F CB -0.132 38.046 39.000 -1.369 0.000 1.045 289 F HN 0.085 nan 8.300 nan 0.000 0.516 290 K N 0.890 121.362 120.400 0.120 0.000 2.097 290 K HA -0.094 4.228 4.320 0.004 0.000 0.205 290 K C 1.852 178.521 176.600 0.116 0.000 1.050 290 K CA 1.326 57.812 56.287 0.331 0.000 0.938 290 K CB -0.530 32.209 32.500 0.398 0.000 0.718 290 K HN 0.263 nan 8.250 nan 0.000 0.442 291 L N 0.044 121.274 121.223 0.012 0.000 2.093 291 L HA -0.118 4.224 4.340 0.004 0.000 0.208 291 L C 2.201 178.989 176.870 -0.138 0.000 1.085 291 L CA 0.507 55.301 54.840 -0.076 0.000 0.755 291 L CB -0.411 41.573 42.059 -0.126 0.000 0.904 291 L HN 0.211 nan 8.230 nan 0.000 0.435 292 L N -0.976 120.113 121.223 -0.223 0.000 2.072 292 L HA -0.115 4.227 4.340 0.004 0.000 0.205 292 L C 0.236 176.772 176.870 -0.556 0.000 1.079 292 L CA 1.729 56.286 54.840 -0.472 0.000 0.752 292 L CB -0.144 41.513 42.059 -0.669 0.000 0.906 292 L HN 0.117 nan 8.230 nan 0.000 0.436 293 Y N -0.204 120.140 120.300 0.072 0.000 2.562 293 Y HA 0.366 4.918 4.550 0.003 0.000 0.363 293 Y C -1.698 174.287 175.900 0.142 0.000 0.991 293 Y CA -2.558 55.621 58.100 0.132 0.000 1.121 293 Y CB -0.083 38.480 38.460 0.172 0.000 1.159 293 Y HN 0.103 nan 8.280 nan 0.000 0.651 294 P HA -0.135 nan 4.420 nan 0.000 0.218 294 P C 0.464 177.784 177.300 0.033 0.000 1.149 294 P CA 1.524 64.685 63.100 0.102 0.000 0.817 294 P CB 0.591 32.320 31.700 0.048 0.000 0.785 295 D N -1.690 118.726 120.400 0.026 0.000 2.349 295 D HA -0.037 4.605 4.640 0.004 0.000 0.224 295 D C 0.745 176.813 176.300 -0.387 0.000 1.029 295 D CA 0.827 54.737 54.000 -0.151 0.000 0.879 295 D CB -0.322 40.357 40.800 -0.202 0.000 0.906 295 D HN 0.438 nan 8.370 nan 0.000 0.528 296 H N -2.024 117.037 119.070 -0.013 0.000 3.367 296 H HA 0.241 4.799 4.556 0.004 0.000 0.257 296 H C -0.961 174.389 175.328 0.036 0.000 1.201 296 H CA -0.313 55.757 56.048 0.036 0.000 1.102 296 H CB 0.714 30.526 29.762 0.083 0.000 1.656 296 H HN -0.104 nan 8.280 nan 0.000 0.662 297 F N 1.454 121.260 119.950 -0.241 0.000 2.579 297 F HA 0.404 4.933 4.527 0.004 0.000 0.325 297 F C -1.179 174.491 175.800 -0.217 0.000 1.162 297 F CA -0.646 57.331 58.000 -0.037 0.000 0.946 297 F CB 0.894 40.005 39.000 0.186 0.000 1.211 297 F HN 0.047 nan 8.300 nan 0.000 0.447 298 H N 5.782 124.771 119.070 -0.136 0.000 2.529 298 H HA 0.645 5.203 4.556 0.004 0.000 0.348 298 H C -1.112 174.224 175.328 0.014 0.000 1.079 298 H CA -0.704 55.353 56.048 0.016 0.000 1.198 298 H CB 1.924 31.705 29.762 0.032 0.000 1.521 298 H HN 0.490 nan 8.280 nan 0.000 0.514 299 L N 4.339 125.716 121.223 0.256 0.000 2.333 299 L HA 0.460 4.802 4.340 0.004 0.000 0.280 299 L C -0.814 176.288 176.870 0.387 0.000 1.004 299 L CA -0.563 54.473 54.840 0.328 0.000 0.820 299 L CB 1.462 43.682 42.059 0.269 0.000 1.247 299 L HN 0.365 nan 8.230 nan 0.000 0.416 300 L N 2.746 124.218 121.223 0.416 0.000 2.334 300 L HA 0.578 4.920 4.340 0.004 0.000 0.273 300 L C 0.113 177.082 176.870 0.166 0.000 1.013 300 L CA -0.754 54.237 54.840 0.252 0.000 0.816 300 L CB 2.018 44.172 42.059 0.159 0.000 1.278 300 L HN 0.583 nan 8.230 nan 0.000 0.431 301 R N 0.252 120.787 120.500 0.059 0.000 2.490 301 R HA 0.478 4.820 4.340 0.004 0.000 0.280 301 R C -0.038 176.068 176.300 -0.323 0.000 1.077 301 R CA -0.000 56.033 56.100 -0.111 0.000 1.065 301 R CB 1.168 31.447 30.300 -0.034 0.000 1.003 301 R HN 0.853 nan 8.270 nan 0.000 0.470 302 G N 0.963 109.372 108.800 -0.652 0.000 2.820 302 G HA2 0.038 4.000 3.960 0.004 0.000 0.291 302 G HA3 0.038 4.000 3.960 0.004 0.000 0.291 302 G C 0.380 174.837 174.900 -0.738 0.000 1.323 302 G CA -0.646 43.824 45.100 -1.050 0.000 1.055 302 G HN 0.787 nan 8.290 nan 0.000 0.520 303 N N -0.925 117.284 118.700 -0.819 0.000 2.381 303 N HA -0.148 4.595 4.740 0.004 0.000 0.182 303 N C 1.090 176.309 175.510 -0.485 0.000 1.025 303 N CA 1.157 53.768 53.050 -0.733 0.000 0.888 303 N CB -0.362 37.168 38.487 -1.594 0.000 0.965 303 N HN 0.609 nan 8.380 nan 0.000 0.438 304 H N 0.006 118.822 119.070 -0.423 0.000 2.551 304 H HA 0.131 4.690 4.556 0.004 0.000 0.266 304 H C 0.041 175.200 175.328 -0.281 0.000 0.977 304 H CA 0.380 56.288 56.048 -0.232 0.000 1.163 304 H CB 0.423 30.096 29.762 -0.150 0.000 1.381 304 H HN 0.302 nan 8.280 nan 0.000 0.581 305 E N 1.447 121.415 120.200 -0.388 0.000 2.232 305 E HA 0.074 4.426 4.350 0.004 0.000 0.296 305 E C -0.160 176.406 176.600 -0.057 0.000 1.372 305 E CA -0.219 55.832 56.400 -0.581 0.000 1.527 305 E CB 0.187 29.304 29.700 -0.972 0.000 1.424 305 E HN 0.338 nan 8.360 nan 0.000 0.485 306 T N -3.519 111.129 114.554 0.156 0.000 2.894 306 T HA 0.266 4.618 4.350 0.004 0.000 0.309 306 T C 0.376 175.282 174.700 0.344 0.000 1.208 306 T CA -0.922 61.323 62.100 0.242 0.000 1.016 306 T CB 1.694 70.663 68.868 0.167 0.000 1.192 306 T HN -0.222 nan 8.240 nan 0.000 0.491 307 D N 1.073 121.669 120.400 0.328 0.000 2.087 307 D HA -0.100 4.542 4.640 0.004 0.000 0.192 307 D C 1.890 178.377 176.300 0.311 0.000 0.993 307 D CA 1.446 55.673 54.000 0.377 0.000 0.828 307 D CB -0.240 40.731 40.800 0.285 0.000 0.968 307 D HN 0.559 nan 8.370 nan 0.000 0.448 308 N N -0.167 118.672 118.700 0.231 0.000 2.064 308 N HA -0.185 4.557 4.740 0.004 0.000 0.200 308 N C 1.715 177.351 175.510 0.211 0.000 1.028 308 N CA 1.243 54.406 53.050 0.189 0.000 0.880 308 N CB -0.278 38.318 38.487 0.182 0.000 1.062 308 N HN 0.187 nan 8.380 nan 0.000 0.454 309 M N 0.301 120.055 119.600 0.256 0.000 2.086 309 M HA -0.073 4.409 4.480 0.004 0.000 0.261 309 M C 1.646 178.180 176.300 0.390 0.000 1.067 309 M CA 1.263 56.756 55.300 0.322 0.000 1.116 309 M CB -1.458 31.187 32.600 0.075 0.000 1.348 309 M HN 0.269 nan 8.290 nan 0.000 0.407 310 N N -0.016 118.916 118.700 0.388 0.000 2.223 310 N HA -0.183 4.559 4.740 0.004 0.000 0.185 310 N C 1.738 177.373 175.510 0.207 0.000 1.016 310 N CA 0.875 54.186 53.050 0.435 0.000 0.863 310 N CB -0.098 38.789 38.487 0.666 0.000 0.983 310 N HN 0.510 nan 8.380 nan 0.000 0.429 311 Q N 0.221 120.099 119.800 0.129 0.000 2.224 311 Q HA -0.018 4.324 4.340 0.004 0.000 0.203 311 Q C 1.637 177.611 176.000 -0.042 0.000 0.970 311 Q CA 0.889 56.690 55.803 -0.004 0.000 0.865 311 Q CB 0.199 28.949 28.738 0.020 0.000 0.922 311 Q HN 0.483 nan 8.270 nan 0.000 0.445 312 I N -1.926 118.605 120.570 -0.065 0.000 2.927 312 I HA -0.099 4.073 4.170 0.004 0.000 0.268 312 I C 0.644 176.552 176.117 -0.348 0.000 1.153 312 I CA 0.519 61.641 61.300 -0.297 0.000 1.459 312 I CB 0.404 38.063 38.000 -0.568 0.000 1.149 312 I HN 0.097 nan 8.210 nan 0.000 0.443 313 Y N 0.478 120.868 120.300 0.151 0.000 2.555 313 Y HA 0.419 4.971 4.550 0.003 0.000 0.259 313 Y C 1.475 177.459 175.900 0.141 0.000 1.179 313 Y CA 0.157 58.358 58.100 0.167 0.000 1.230 313 Y CB 0.695 39.331 38.460 0.293 0.000 1.146 313 Y HN 0.199 nan 8.280 nan 0.000 0.526 314 G N -0.907 108.013 108.800 0.201 0.000 2.380 314 G HA2 -0.320 3.642 3.960 0.004 0.000 0.197 314 G HA3 -0.320 3.642 3.960 0.004 0.000 0.197 314 G C 0.933 175.920 174.900 0.145 0.000 1.001 314 G CA 0.184 45.361 45.100 0.129 0.000 0.668 314 G HN 0.284 nan 8.290 nan 0.000 0.483 315 F N 1.948 121.946 119.950 0.079 0.000 2.128 315 F HA 0.222 4.751 4.527 0.003 0.000 0.295 315 F C 2.285 178.078 175.800 -0.011 0.000 1.100 315 F CA 2.252 60.293 58.000 0.070 0.000 1.260 315 F CB -0.140 38.968 39.000 0.181 0.000 1.009 315 F HN 0.315 nan 8.300 nan 0.000 0.476 316 E N -0.020 120.020 120.200 -0.267 0.000 2.070 316 E HA -0.208 4.144 4.350 0.004 0.000 0.197 316 E C 2.456 178.799 176.600 -0.427 0.000 1.004 316 E CA 1.421 57.390 56.400 -0.719 0.000 0.805 316 E CB -0.824 28.379 29.700 -0.829 0.000 0.744 316 E HN 0.515 nan 8.360 nan 0.000 0.451 317 G N 0.977 109.633 108.800 -0.240 0.000 2.446 317 G HA2 -0.354 3.608 3.960 0.004 0.000 0.217 317 G HA3 -0.354 3.608 3.960 0.004 0.000 0.217 317 G C 1.442 176.253 174.900 -0.147 0.000 1.168 317 G CA 1.018 46.025 45.100 -0.156 0.000 0.771 317 G HN 0.428 nan 8.290 nan 0.000 0.551 318 E N -0.142 119.969 120.200 -0.149 0.000 2.051 318 E HA -0.121 4.231 4.350 0.004 0.000 0.192 318 E C 2.686 179.185 176.600 -0.169 0.000 0.991 318 E CA 1.311 57.629 56.400 -0.138 0.000 0.799 318 E CB -0.089 29.564 29.700 -0.078 0.000 0.748 318 E HN 0.274 nan 8.360 nan 0.000 0.449 319 V N 1.405 121.141 119.914 -0.297 0.000 2.358 319 V HA -0.236 3.886 4.120 0.004 0.000 0.246 319 V C 2.306 178.410 176.094 0.017 0.000 1.047 319 V CA 1.893 64.117 62.300 -0.127 0.000 1.035 319 V CB -0.454 31.247 31.823 -0.203 0.000 0.658 319 V HN 0.225 nan 8.190 nan 0.000 0.452 320 K N 0.340 120.704 120.400 -0.060 0.000 2.063 320 K HA -0.154 4.168 4.320 0.004 0.000 0.208 320 K C 2.318 178.908 176.600 -0.015 0.000 1.048 320 K CA 1.534 57.815 56.287 -0.011 0.000 0.928 320 K CB -0.401 32.066 32.500 -0.054 0.000 0.713 320 K HN 0.487 nan 8.250 nan 0.000 0.442 321 A N 1.798 124.585 122.820 -0.056 0.000 1.898 321 A HA -0.170 4.152 4.320 0.004 0.000 0.216 321 A C 1.874 179.407 177.584 -0.086 0.000 1.181 321 A CA 1.483 53.483 52.037 -0.062 0.000 0.620 321 A CB -0.177 18.779 19.000 -0.074 0.000 0.819 321 A HN 0.192 nan 8.150 nan 0.000 0.442 322 K N -2.574 117.744 120.400 -0.137 0.000 2.186 322 K HA 0.106 4.428 4.320 0.004 0.000 0.202 322 K C 0.679 177.010 176.600 -0.447 0.000 1.052 322 K CA 0.914 57.013 56.287 -0.312 0.000 0.965 322 K CB -0.017 32.230 32.500 -0.423 0.000 0.746 322 K HN 0.589 nan 8.250 nan 0.000 0.457 323 Y N -0.089 120.236 120.300 0.043 0.000 2.443 323 Y HA 0.178 4.730 4.550 0.004 0.000 0.140 323 Y C 0.672 176.593 175.900 0.035 0.000 1.476 323 Y CA -0.471 57.659 58.100 0.050 0.000 1.595 323 Y CB 0.118 38.639 38.460 0.100 0.000 1.111 323 Y HN -0.147 nan 8.280 nan 0.000 0.340 324 T N -2.460 112.257 114.554 0.271 0.000 2.843 324 T HA 0.625 4.977 4.350 0.004 0.000 0.302 324 T C 0.567 175.362 174.700 0.158 0.000 1.232 324 T CA -0.339 61.851 62.100 0.151 0.000 1.009 324 T CB 1.523 70.457 68.868 0.111 0.000 1.254 324 T HN 0.539 nan 8.240 nan 0.000 0.504 325 A N 0.266 123.159 122.820 0.120 0.000 1.978 325 A HA -0.122 4.200 4.320 0.004 0.000 0.220 325 A C 2.227 179.919 177.584 0.180 0.000 1.170 325 A CA 1.880 54.011 52.037 0.157 0.000 0.636 325 A CB -1.092 17.974 19.000 0.109 0.000 0.810 325 A HN 0.882 nan 8.150 nan 0.000 0.448 326 Q N -1.922 117.948 119.800 0.118 0.000 2.119 326 Q HA -0.169 4.174 4.340 0.004 0.000 0.201 326 Q C 2.093 178.141 176.000 0.081 0.000 0.972 326 Q CA 1.603 57.458 55.803 0.086 0.000 0.847 326 Q CB -0.228 28.539 28.738 0.048 0.000 0.903 326 Q HN 0.710 nan 8.270 nan 0.000 0.433 327 M N -0.335 119.325 119.600 0.101 0.000 2.159 327 M HA -0.208 4.274 4.480 0.004 0.000 0.263 327 M C 1.850 178.257 176.300 0.178 0.000 1.063 327 M CA 1.479 56.819 55.300 0.067 0.000 1.110 327 M CB -0.352 32.280 32.600 0.053 0.000 1.374 327 M HN 0.237 nan 8.290 nan 0.000 0.411 328 Y N 0.876 121.278 120.300 0.169 0.000 2.224 328 Y HA -0.194 4.358 4.550 0.003 0.000 0.289 328 Y C 1.857 177.862 175.900 0.174 0.000 1.146 328 Y CA 1.899 60.119 58.100 0.200 0.000 1.182 328 Y CB -0.285 38.212 38.460 0.063 0.000 0.983 328 Y HN 0.292 nan 8.280 nan 0.000 0.524 329 E N 0.173 120.327 120.200 -0.075 0.000 2.110 329 E HA -0.179 4.173 4.350 0.004 0.000 0.193 329 E C 2.186 178.684 176.600 -0.169 0.000 0.988 329 E CA 1.087 57.392 56.400 -0.157 0.000 0.804 329 E CB -0.804 28.897 29.700 0.002 0.000 0.745 329 E HN 0.489 nan 8.360 nan 0.000 0.458 330 L N 0.087 121.237 121.223 -0.122 0.000 2.056 330 L HA -0.071 4.271 4.340 0.004 0.000 0.207 330 L C 2.100 178.832 176.870 -0.230 0.000 1.078 330 L CA 1.392 56.133 54.840 -0.166 0.000 0.749 330 L CB -0.762 41.184 42.059 -0.190 0.000 0.901 330 L HN -0.085 nan 8.230 nan 0.000 0.433 331 F N -0.189 119.616 119.950 -0.243 0.000 2.091 331 F HA -0.289 4.240 4.527 0.003 0.000 0.299 331 F C 3.056 178.443 175.800 -0.687 0.000 1.103 331 F CA 1.972 59.738 58.000 -0.390 0.000 1.228 331 F CB -1.284 37.599 39.000 -0.195 0.000 0.984 331 F HN 0.282 nan 8.300 nan 0.000 0.477 332 S N -0.270 115.205 115.700 -0.375 0.000 2.370 332 S HA -0.230 4.242 4.470 0.004 0.000 0.226 332 S C 1.917 176.481 174.600 -0.059 0.000 1.033 332 S CA 1.837 59.897 58.200 -0.233 0.000 1.011 332 S CB -0.405 62.597 63.200 -0.329 0.000 0.852 332 S HN 0.550 nan 8.310 nan 0.000 0.457 333 E N 0.093 120.247 120.200 -0.076 0.000 2.106 333 E HA -0.055 4.297 4.350 0.004 0.000 0.192 333 E C 2.198 178.852 176.600 0.090 0.000 0.984 333 E CA 1.244 57.648 56.400 0.007 0.000 0.806 333 E CB -0.237 29.471 29.700 0.012 0.000 0.750 333 E HN 0.406 nan 8.360 nan 0.000 0.458 334 V N 1.106 121.040 119.914 0.034 0.000 2.343 334 V HA -0.227 3.895 4.120 0.004 0.000 0.247 334 V C 1.964 178.252 176.094 0.323 0.000 1.051 334 V CA 1.438 63.803 62.300 0.107 0.000 1.036 334 V CB -0.499 31.253 31.823 -0.119 0.000 0.654 334 V HN 0.197 nan 8.190 nan 0.000 0.451 335 F N 0.850 120.957 119.950 0.261 0.000 2.202 335 F HA -0.137 4.392 4.527 0.003 0.000 0.301 335 F C 2.427 178.311 175.800 0.140 0.000 1.082 335 F CA 1.068 59.228 58.000 0.267 0.000 1.313 335 F CB -0.943 38.204 39.000 0.245 0.000 1.024 335 F HN 0.325 nan 8.300 nan 0.000 0.495 336 E N -1.934 118.395 120.200 0.214 0.000 2.268 336 E HA -0.226 4.126 4.350 0.004 0.000 0.195 336 E C 1.695 178.169 176.600 -0.211 0.000 0.995 336 E CA 1.014 57.372 56.400 -0.070 0.000 0.836 336 E CB -0.341 29.203 29.700 -0.260 0.000 0.763 336 E HN 0.517 nan 8.360 nan 0.000 0.491 337 W N 0.771 122.156 121.300 0.141 0.000 3.197 337 W HA 0.183 4.845 4.660 0.003 0.000 0.274 337 W C 0.123 176.719 176.519 0.129 0.000 1.297 337 W CA -0.688 56.718 57.345 0.102 0.000 1.662 337 W CB 0.295 29.785 29.460 0.049 0.000 1.106 337 W HN -0.108 nan 8.180 nan 0.000 0.663 338 L N 3.360 124.792 121.223 0.348 0.000 2.559 338 L HA 0.025 4.367 4.340 0.004 0.000 0.274 338 L C -1.720 175.290 176.870 0.233 0.000 1.205 338 L CA -1.557 53.469 54.840 0.310 0.000 0.907 338 L CB -0.143 42.111 42.059 0.325 0.000 1.153 338 L HN -0.402 nan 8.230 nan 0.000 0.490 339 P HA 0.020 nan 4.420 nan 0.000 0.270 339 P C 0.439 177.823 177.300 0.138 0.000 1.223 339 P CA -0.115 63.092 63.100 0.178 0.000 0.785 339 P CB 0.676 32.480 31.700 0.173 0.000 0.923 340 L N -0.280 121.009 121.223 0.111 0.000 2.556 340 L HA 0.395 4.738 4.340 0.004 0.000 0.226 340 L C 0.960 177.876 176.870 0.077 0.000 1.089 340 L CA 0.430 55.321 54.840 0.084 0.000 0.864 340 L CB 0.006 42.117 42.059 0.087 0.000 1.067 340 L HN 0.427 nan 8.230 nan 0.000 0.477 341 A N -0.205 122.667 122.820 0.085 0.000 2.601 341 A HA 0.635 4.957 4.320 0.004 0.000 0.291 341 A C -1.600 176.016 177.584 0.054 0.000 1.075 341 A CA -0.378 51.700 52.037 0.068 0.000 0.671 341 A CB 1.774 20.824 19.000 0.083 0.000 1.277 341 A HN 0.014 nan 8.150 nan 0.000 0.417 342 Q N -0.252 119.563 119.800 0.025 0.000 2.289 342 Q HA 0.568 4.910 4.340 0.004 0.000 0.270 342 Q C -1.741 174.242 176.000 -0.029 0.000 1.038 342 Q CA -0.451 55.343 55.803 -0.015 0.000 0.812 342 Q CB 2.228 30.931 28.738 -0.059 0.000 1.300 342 Q HN 1.160 nan 8.270 nan 0.000 0.427 343 C N 5.928 125.207 119.300 -0.035 0.000 2.319 343 C HA 0.666 5.128 4.460 0.004 0.000 0.323 343 C C -0.838 174.113 174.990 -0.066 0.000 1.277 343 C CA -0.602 58.392 59.018 -0.039 0.000 1.517 343 C CB -0.047 27.687 27.740 -0.010 0.000 2.206 343 C HN 0.752 nan 8.230 nan 0.000 0.486 344 I N 7.014 127.533 120.570 -0.084 0.000 2.331 344 I HA 0.350 4.523 4.170 0.004 0.000 0.292 344 I C 0.735 176.816 176.117 -0.061 0.000 0.998 344 I CA 0.055 61.306 61.300 -0.081 0.000 1.267 344 I CB 0.375 38.321 38.000 -0.091 0.000 1.386 344 I HN 0.775 nan 8.210 nan 0.000 0.476 345 N N 4.489 123.164 118.700 -0.043 0.000 2.693 345 N HA -0.213 4.529 4.740 0.004 0.000 0.249 345 N C 1.168 176.663 175.510 -0.026 0.000 1.119 345 N CA 1.303 54.336 53.050 -0.028 0.000 0.717 345 N CB -1.396 37.079 38.487 -0.020 0.000 1.071 345 N HN 1.107 nan 8.380 nan 0.000 0.555 346 G N -1.433 107.350 108.800 -0.030 0.000 2.233 346 G HA2 -0.395 3.567 3.960 0.004 0.000 0.270 346 G HA3 -0.395 3.567 3.960 0.004 0.000 0.270 346 G C 0.995 175.878 174.900 -0.028 0.000 1.011 346 G CA 1.255 46.339 45.100 -0.026 0.000 0.762 346 G HN 0.461 nan 8.290 nan 0.000 0.511 347 K N -1.598 118.777 120.400 -0.042 0.000 2.493 347 K HA 0.307 4.629 4.320 0.004 0.000 0.201 347 K C 0.647 177.181 176.600 -0.109 0.000 1.355 347 K CA 0.539 56.801 56.287 -0.043 0.000 0.953 347 K CB 0.964 33.454 32.500 -0.018 0.000 1.316 347 K HN 0.310 nan 8.250 nan 0.000 0.522 348 V N 3.013 122.822 119.914 -0.175 0.000 2.448 348 V HA 0.367 4.489 4.120 0.004 0.000 0.295 348 V C -0.763 175.212 176.094 -0.199 0.000 1.025 348 V CA -1.001 61.088 62.300 -0.352 0.000 0.859 348 V CB 1.734 33.262 31.823 -0.491 0.000 0.988 348 V HN 0.039 nan 8.190 nan 0.000 0.431 349 L N 6.773 127.907 121.223 -0.149 0.000 2.329 349 L HA 0.710 5.052 4.340 0.004 0.000 0.279 349 L C -0.657 176.182 176.870 -0.052 0.000 1.014 349 L CA 0.109 54.928 54.840 -0.036 0.000 0.814 349 L CB 1.374 43.491 42.059 0.097 0.000 1.257 349 L HN 0.550 nan 8.230 nan 0.000 0.424 350 I N 6.872 127.423 120.570 -0.032 0.000 2.465 350 I HA 0.593 4.765 4.170 0.004 0.000 0.291 350 I C -0.284 175.831 176.117 -0.004 0.000 1.014 350 I CA -0.538 60.749 61.300 -0.021 0.000 1.093 350 I CB 1.777 39.763 38.000 -0.023 0.000 1.267 350 I HN 0.662 nan 8.210 nan 0.000 0.431 351 M N 3.619 123.210 119.600 -0.015 0.000 2.682 351 M HA 0.353 4.836 4.480 0.004 0.000 0.272 351 M C -0.238 176.044 176.300 -0.030 0.000 1.232 351 M CA -0.577 54.712 55.300 -0.018 0.000 0.849 351 M CB 1.546 34.107 32.600 -0.064 0.000 1.695 351 M HN 0.619 nan 8.290 nan 0.000 0.481 352 H N 1.396 120.393 119.070 -0.121 0.000 2.299 352 H HA 0.229 4.787 4.556 0.003 0.000 0.302 352 H C 1.444 176.654 175.328 -0.197 0.000 1.078 352 H CA 3.453 59.404 56.048 -0.162 0.000 1.323 352 H CB 0.038 29.646 29.762 -0.257 0.000 1.381 352 H HN 0.862 nan 8.280 nan 0.000 0.498 353 G N -1.805 106.800 108.800 -0.325 0.000 2.664 353 G HA2 0.440 4.402 3.960 0.004 0.000 0.216 353 G HA3 0.440 4.402 3.960 0.004 0.000 0.216 353 G C 0.578 175.392 174.900 -0.143 0.000 1.243 353 G CA 0.483 45.327 45.100 -0.426 0.000 0.859 353 G HN 0.822 nan 8.290 nan 0.000 0.574 354 G N -1.258 107.426 108.800 -0.194 0.000 2.566 354 G HA2 0.324 4.287 3.960 0.004 0.000 0.138 354 G HA3 0.324 4.287 3.960 0.004 0.000 0.138 354 G C -0.772 173.669 174.900 -0.765 0.000 1.133 354 G CA -0.387 44.566 45.100 -0.245 0.000 1.037 354 G HN 0.329 nan 8.290 nan 0.000 0.491 355 L N -0.558 119.873 121.223 -1.320 0.000 2.970 355 L HA 0.742 5.084 4.340 0.004 0.000 0.214 355 L C -0.179 175.915 176.870 -1.293 0.000 1.317 355 L CA -0.787 53.086 54.840 -1.612 0.000 1.187 355 L CB 0.506 41.640 42.059 -1.542 0.000 2.155 355 L HN 0.395 nan 8.230 nan 0.000 0.554 356 F N -1.600 118.082 119.950 -0.447 0.000 2.541 356 F HA 0.286 4.815 4.527 0.004 0.000 0.331 356 F C 1.168 176.928 175.800 -0.066 0.000 1.057 356 F CA -0.463 57.430 58.000 -0.177 0.000 0.975 356 F CB 1.572 40.504 39.000 -0.113 0.000 1.246 356 F HN 0.187 nan 8.300 nan 0.000 0.484 357 S N -0.523 115.292 115.700 0.190 0.000 2.561 357 S HA 0.061 4.533 4.470 0.004 0.000 0.225 357 S C -0.092 174.584 174.600 0.127 0.000 0.977 357 S CA 0.386 58.667 58.200 0.135 0.000 0.926 357 S CB -0.347 62.920 63.200 0.110 0.000 0.769 357 S HN 0.413 nan 8.310 nan 0.000 0.533 358 E N 1.274 121.564 120.200 0.150 0.000 2.317 358 E HA 0.359 4.711 4.350 0.004 0.000 0.270 358 E C -1.355 175.312 176.600 0.112 0.000 0.885 358 E CA -0.739 55.723 56.400 0.104 0.000 0.760 358 E CB 0.938 30.678 29.700 0.067 0.000 1.227 358 E HN -0.013 nan 8.360 nan 0.000 0.434 359 D N -0.129 120.324 120.400 0.087 0.000 2.344 359 D HA 0.386 5.028 4.640 0.004 0.000 0.244 359 D C 1.173 177.504 176.300 0.053 0.000 1.134 359 D CA 0.867 54.922 54.000 0.091 0.000 0.930 359 D CB 1.044 41.889 40.800 0.075 0.000 1.175 359 D HN 0.694 nan 8.370 nan 0.000 0.437 360 G N -0.098 108.734 108.800 0.053 0.000 2.176 360 G HA2 -0.235 3.728 3.960 0.004 0.000 0.232 360 G HA3 -0.235 3.728 3.960 0.004 0.000 0.232 360 G C 0.239 175.111 174.900 -0.047 0.000 0.986 360 G CA -0.003 45.096 45.100 -0.002 0.000 0.643 360 G HN 0.471 nan 8.290 nan 0.000 0.522 361 V N 2.473 122.353 119.914 -0.058 0.000 2.585 361 V HA 0.511 4.633 4.120 0.004 0.000 0.296 361 V C 1.220 177.243 176.094 -0.120 0.000 1.035 361 V CA 0.806 62.989 62.300 -0.195 0.000 1.084 361 V CB 0.903 32.313 31.823 -0.688 0.000 0.953 361 V HN 0.783 nan 8.190 nan 0.000 0.483 362 T N 2.209 116.675 114.554 -0.145 0.000 2.949 362 T HA 0.576 4.928 4.350 0.004 0.000 0.287 362 T C 1.038 175.691 174.700 -0.077 0.000 1.034 362 T CA -0.846 61.162 62.100 -0.154 0.000 1.018 362 T CB 1.280 70.073 68.868 -0.125 0.000 1.135 362 T HN 0.248 nan 8.240 nan 0.000 0.532 363 L N 0.027 121.203 121.223 -0.079 0.000 2.079 363 L HA -0.071 4.271 4.340 0.004 0.000 0.210 363 L C 2.525 179.395 176.870 0.001 0.000 1.081 363 L CA 1.803 56.644 54.840 0.001 0.000 0.752 363 L CB -0.635 41.413 42.059 -0.017 0.000 0.896 363 L HN 0.801 nan 8.230 nan 0.000 0.433 364 D N -0.063 120.322 120.400 -0.026 0.000 2.117 364 D HA -0.203 4.439 4.640 0.004 0.000 0.197 364 D C 1.759 178.050 176.300 -0.016 0.000 0.987 364 D CA 1.128 55.118 54.000 -0.017 0.000 0.829 364 D CB 0.081 40.866 40.800 -0.026 0.000 0.961 364 D HN 0.208 nan 8.370 nan 0.000 0.460 365 D N -0.205 120.172 120.400 -0.038 0.000 2.123 365 D HA -0.144 4.499 4.640 0.004 0.000 0.196 365 D C 2.228 178.514 176.300 -0.023 0.000 0.992 365 D CA 0.669 54.640 54.000 -0.048 0.000 0.833 365 D CB -0.209 40.526 40.800 -0.108 0.000 0.954 365 D HN 0.388 nan 8.370 nan 0.000 0.455 366 I N 0.406 120.976 120.570 0.001 0.000 2.202 366 I HA -0.221 3.951 4.170 0.004 0.000 0.242 366 I C 2.624 178.778 176.117 0.062 0.000 1.091 366 I CA 0.752 62.088 61.300 0.060 0.000 1.368 366 I CB -0.179 37.900 38.000 0.130 0.000 1.058 366 I HN -0.104 nan 8.210 nan 0.000 0.410 367 R N 1.468 121.997 120.500 0.049 0.000 2.105 367 R HA -0.180 4.162 4.340 0.004 0.000 0.239 367 R C 1.914 178.243 176.300 0.050 0.000 1.135 367 R CA 1.535 57.665 56.100 0.050 0.000 0.967 367 R CB -0.002 30.319 30.300 0.035 0.000 0.861 367 R HN 0.265 nan 8.270 nan 0.000 0.442 368 K N -0.137 120.284 120.400 0.035 0.000 2.487 368 K HA 0.104 4.426 4.320 0.004 0.000 0.192 368 K C 0.021 176.643 176.600 0.037 0.000 1.027 368 K CA -0.046 56.260 56.287 0.033 0.000 1.054 368 K CB 0.236 32.746 32.500 0.017 0.000 0.824 368 K HN 0.189 nan 8.250 nan 0.000 0.510 369 I N 2.393 122.990 120.570 0.044 0.000 2.598 369 I HA -0.081 4.091 4.170 0.004 0.000 0.284 369 I C 0.658 176.803 176.117 0.047 0.000 1.140 369 I CA 0.229 61.557 61.300 0.045 0.000 1.420 369 I CB 0.372 38.409 38.000 0.061 0.000 1.387 369 I HN 0.132 nan 8.210 nan 0.000 0.553 370 E N 7.792 128.011 120.200 0.032 0.000 1.996 370 E HA 0.083 4.435 4.350 0.004 0.000 0.280 370 E C 0.887 177.474 176.600 -0.021 0.000 1.092 370 E CA -0.466 55.946 56.400 0.019 0.000 0.862 370 E CB 0.510 30.220 29.700 0.016 0.000 1.066 370 E HN 0.601 nan 8.360 nan 0.000 0.396 371 R N 3.412 123.886 120.500 -0.042 0.000 2.312 371 R HA 0.038 4.380 4.340 0.004 0.000 0.205 371 R C 0.055 176.231 176.300 -0.206 0.000 0.904 371 R CA -0.123 55.936 56.100 -0.068 0.000 1.052 371 R CB -0.120 30.180 30.300 -0.001 0.000 1.014 371 R HN 0.217 nan 8.270 nan 0.000 0.503 372 N N 2.721 121.178 118.700 -0.405 0.000 2.895 372 N HA 0.034 4.776 4.740 0.004 0.000 0.277 372 N C -0.891 174.385 175.510 -0.390 0.000 1.185 372 N CA -0.362 52.248 53.050 -0.734 0.000 1.106 372 N CB 0.278 37.802 38.487 -1.605 0.000 1.422 372 N HN 0.470 nan 8.380 nan 0.000 0.521 373 R N -1.117 119.248 120.500 -0.224 0.000 2.752 373 R HA 0.269 4.612 4.340 0.004 0.000 0.277 373 R C -1.242 175.039 176.300 -0.032 0.000 1.024 373 R CA -0.963 55.076 56.100 -0.102 0.000 0.866 373 R CB 0.435 30.696 30.300 -0.064 0.000 1.278 373 R HN -0.052 nan 8.270 nan 0.000 0.473 374 Q N 1.249 121.057 119.800 0.014 0.000 2.327 374 Q HA 0.321 4.663 4.340 0.004 0.000 0.254 374 Q C -2.086 173.949 176.000 0.057 0.000 0.952 374 Q CA -1.756 54.082 55.803 0.058 0.000 0.884 374 Q CB 0.779 29.564 28.738 0.078 0.000 1.224 374 Q HN 0.391 nan 8.270 nan 0.000 0.422 375 P HA 0.144 nan 4.420 nan 0.000 0.272 375 P C -2.273 175.072 177.300 0.074 0.000 1.223 375 P CA -0.951 62.204 63.100 0.092 0.000 0.784 375 P CB -0.239 31.555 31.700 0.156 0.000 0.923 376 P HA 0.114 nan 4.420 nan 0.000 0.279 376 P C 0.331 177.642 177.300 0.019 0.000 1.282 376 P CA -0.094 63.028 63.100 0.036 0.000 0.788 376 P CB 0.779 32.498 31.700 0.032 0.000 1.139 377 D N -1.374 119.021 120.400 -0.008 0.000 2.312 377 D HA -0.023 4.619 4.640 0.004 0.000 0.211 377 D C 0.414 176.686 176.300 -0.046 0.000 0.964 377 D CA 0.757 54.727 54.000 -0.051 0.000 0.877 377 D CB 0.160 40.934 40.800 -0.042 0.000 0.924 377 D HN 0.448 nan 8.370 nan 0.000 0.515 378 S N -2.493 113.205 115.700 -0.004 0.000 2.588 378 S HA 0.665 5.137 4.470 0.004 0.000 0.269 378 S C -0.010 174.618 174.600 0.047 0.000 1.157 378 S CA -0.071 58.139 58.200 0.016 0.000 0.824 378 S CB 1.780 64.988 63.200 0.012 0.000 1.126 378 S HN 0.399 nan 8.310 nan 0.000 0.464 379 G N 1.265 110.109 108.800 0.072 0.000 2.592 379 G HA2 0.074 4.036 3.960 0.004 0.000 0.684 379 G HA3 0.074 4.036 3.960 0.004 0.000 0.684 379 G C -2.618 172.377 174.900 0.158 0.000 1.291 379 G CA -0.170 44.987 45.100 0.095 0.000 0.891 379 G HN 0.679 nan 8.290 nan 0.000 0.544 380 P HA -0.106 nan 4.420 nan 0.000 0.215 380 P C 2.171 179.658 177.300 0.311 0.000 1.153 380 P CA 2.117 65.428 63.100 0.352 0.000 0.853 380 P CB -0.013 31.774 31.700 0.145 0.000 0.788 381 M N -1.210 118.499 119.600 0.182 0.000 2.159 381 M HA -0.179 4.303 4.480 0.004 0.000 0.263 381 M C 2.179 178.565 176.300 0.144 0.000 1.063 381 M CA 1.762 57.149 55.300 0.144 0.000 1.110 381 M CB -0.799 31.860 32.600 0.099 0.000 1.374 381 M HN 0.010 nan 8.290 nan 0.000 0.411 382 C N 1.232 120.623 119.300 0.151 0.000 2.436 382 C HA -0.172 4.290 4.460 0.004 0.000 0.277 382 C C 2.172 177.284 174.990 0.203 0.000 1.241 382 C CA 1.707 60.840 59.018 0.191 0.000 1.721 382 C CB -1.168 26.637 27.740 0.108 0.000 2.043 382 C HN 0.615 nan 8.230 nan 0.000 0.472 383 D N 0.700 121.171 120.400 0.119 0.000 2.106 383 D HA -0.153 4.489 4.640 0.004 0.000 0.191 383 D C 2.078 178.289 176.300 -0.149 0.000 0.997 383 D CA 1.470 55.463 54.000 -0.012 0.000 0.834 383 D CB -0.724 40.013 40.800 -0.105 0.000 0.956 383 D HN 0.524 nan 8.370 nan 0.000 0.448 384 L N 0.104 121.229 121.223 -0.163 0.000 2.129 384 L HA -0.177 4.165 4.340 0.004 0.000 0.212 384 L C 2.395 179.181 176.870 -0.141 0.000 1.087 384 L CA 0.828 55.548 54.840 -0.199 0.000 0.757 384 L CB -0.190 41.850 42.059 -0.031 0.000 0.896 384 L HN 0.065 nan 8.230 nan 0.000 0.434 385 L N -3.410 117.769 121.223 -0.072 0.000 2.416 385 L HA -0.055 4.287 4.340 0.004 0.000 0.216 385 L C 1.522 178.119 176.870 -0.456 0.000 1.098 385 L CA 0.521 55.243 54.840 -0.196 0.000 0.840 385 L CB -0.055 41.913 42.059 -0.152 0.000 0.981 385 L HN 0.328 nan 8.230 nan 0.000 0.462 386 W N -0.860 120.315 121.300 -0.208 0.000 2.661 386 W HA 0.132 4.794 4.660 0.004 0.000 0.288 386 W C 1.467 178.037 176.519 0.085 0.000 1.014 386 W CA -0.197 57.096 57.345 -0.086 0.000 1.396 386 W CB 0.510 29.991 29.460 0.036 0.000 0.963 386 W HN -0.100 nan 8.180 nan 0.000 0.584 387 S N 0.964 116.789 115.700 0.209 0.000 2.593 387 S HA 0.321 4.793 4.470 0.004 0.000 0.269 387 S C -0.322 174.484 174.600 0.342 0.000 1.334 387 S CA -0.216 58.146 58.200 0.271 0.000 1.015 387 S CB 1.314 64.637 63.200 0.205 0.000 0.912 387 S HN -0.027 nan 8.310 nan 0.000 0.541 388 D N 1.686 122.248 120.400 0.269 0.000 2.575 388 D HA 0.481 5.123 4.640 0.004 0.000 0.236 388 D C -2.757 173.287 176.300 -0.427 0.000 1.075 388 D CA -1.437 52.585 54.000 0.037 0.000 0.860 388 D CB 1.972 42.759 40.800 -0.023 0.000 1.475 388 D HN 0.362 nan 8.370 nan 0.000 0.474 389 P HA 0.071 nan 4.420 nan 0.000 0.271 389 P C -0.851 176.168 177.300 -0.468 0.000 1.218 389 P CA -0.147 62.282 63.100 -1.117 0.000 0.780 389 P CB 0.951 32.107 31.700 -0.906 0.000 0.901 390 Q N 2.770 122.418 119.800 -0.252 0.000 2.399 390 Q HA 0.502 4.844 4.340 0.004 0.000 0.276 390 Q C -2.344 173.682 176.000 0.043 0.000 1.098 390 Q CA -2.173 53.576 55.803 -0.090 0.000 0.827 390 Q CB 1.725 30.421 28.738 -0.071 0.000 1.386 390 Q HN 0.137 nan 8.270 nan 0.000 0.443 391 P HA -0.155 nan 4.420 nan 0.000 0.220 391 P C -0.105 177.192 177.300 -0.007 0.000 1.152 391 P CA 1.179 64.297 63.100 0.030 0.000 0.812 391 P CB 0.267 31.964 31.700 -0.005 0.000 0.792 392 Q N 0.307 120.094 119.800 -0.022 0.000 2.221 392 Q HA 0.198 4.540 4.340 0.004 0.000 0.242 392 Q C -0.273 175.704 176.000 -0.039 0.000 0.940 392 Q CA -0.622 55.165 55.803 -0.028 0.000 0.896 392 Q CB 0.488 29.215 28.738 -0.019 0.000 1.226 392 Q HN -0.059 nan 8.270 nan 0.000 0.463 393 N N -0.082 118.597 118.700 -0.035 0.000 2.479 393 N HA 0.426 5.168 4.740 0.004 0.000 0.257 393 N C 0.435 175.942 175.510 -0.006 0.000 1.232 393 N CA 1.474 54.505 53.050 -0.031 0.000 0.920 393 N CB 0.729 39.204 38.487 -0.020 0.000 1.105 393 N HN 0.898 nan 8.380 nan 0.000 0.444 394 G N 0.785 109.593 108.800 0.013 0.000 2.342 394 G HA2 -0.099 3.863 3.960 0.004 0.000 0.220 394 G HA3 -0.099 3.863 3.960 0.004 0.000 0.220 394 G C -1.209 173.729 174.900 0.064 0.000 1.243 394 G CA -0.831 44.290 45.100 0.035 0.000 1.083 394 G HN 0.595 nan 8.290 nan 0.000 0.500 395 R N -0.608 119.931 120.500 0.065 0.000 2.725 395 R HA 0.728 5.070 4.340 0.004 0.000 0.277 395 R C -0.886 175.449 176.300 0.058 0.000 0.987 395 R CA -0.644 55.507 56.100 0.086 0.000 0.901 395 R CB 2.203 32.566 30.300 0.104 0.000 1.207 395 R HN 0.597 nan 8.270 nan 0.000 0.463 396 S N 1.461 117.194 115.700 0.055 0.000 2.600 396 S HA 0.502 4.974 4.470 0.004 0.000 0.300 396 S C 0.097 174.723 174.600 0.043 0.000 1.087 396 S CA -0.789 57.433 58.200 0.037 0.000 0.965 396 S CB 1.384 64.596 63.200 0.020 0.000 1.089 396 S HN 0.385 nan 8.310 nan 0.000 0.496 397 I N 2.163 122.751 120.570 0.030 0.000 2.710 397 I HA 0.028 4.200 4.170 0.004 0.000 0.286 397 I C 0.913 177.045 176.117 0.025 0.000 1.181 397 I CA 0.192 61.507 61.300 0.026 0.000 1.430 397 I CB 0.727 38.736 38.000 0.014 0.000 1.367 397 I HN 0.507 nan 8.210 nan 0.000 0.577 398 S N 5.974 121.692 115.700 0.031 0.000 2.549 398 S HA 0.076 4.548 4.470 0.004 0.000 0.279 398 S C 1.290 175.903 174.600 0.021 0.000 1.321 398 S CA -0.757 57.466 58.200 0.039 0.000 1.054 398 S CB 0.614 63.854 63.200 0.066 0.000 0.899 398 S HN 0.654 nan 8.310 nan 0.000 0.497 399 K N 4.523 124.934 120.400 0.019 0.000 2.504 399 K HA -0.027 4.295 4.320 0.004 0.000 0.195 399 K C 1.292 177.904 176.600 0.020 0.000 1.036 399 K CA 0.606 56.899 56.287 0.011 0.000 0.984 399 K CB -0.092 32.408 32.500 0.001 0.000 0.788 399 K HN 0.591 nan 8.250 nan 0.000 0.488 400 R N 0.338 120.863 120.500 0.041 0.000 2.236 400 R HA -0.005 4.337 4.340 0.004 0.000 0.208 400 R C 1.201 177.484 176.300 -0.029 0.000 1.036 400 R CA 0.750 56.883 56.100 0.056 0.000 1.001 400 R CB -0.093 30.311 30.300 0.173 0.000 0.896 400 R HN 0.539 nan 8.270 nan 0.000 0.464 401 G N 0.620 109.390 108.800 -0.049 0.000 2.175 401 G HA2 -0.247 3.715 3.960 0.004 0.000 0.244 401 G HA3 -0.247 3.715 3.960 0.004 0.000 0.244 401 G C -0.149 174.653 174.900 -0.164 0.000 0.982 401 G CA 0.102 45.147 45.100 -0.092 0.000 0.641 401 G HN 0.319 nan 8.290 nan 0.000 0.527 402 V N -1.134 118.654 119.914 -0.209 0.000 2.888 402 V HA 0.833 4.955 4.120 0.004 0.000 0.309 402 V C 0.540 176.567 176.094 -0.111 0.000 1.114 402 V CA 1.097 63.225 62.300 -0.286 0.000 0.940 402 V CB 1.437 32.797 31.823 -0.772 0.000 1.021 402 V HN 2.259 nan 8.190 nan 0.000 0.426 403 S N 2.931 118.600 115.700 -0.051 0.000 3.387 403 S HA -0.180 4.292 4.470 0.004 0.000 0.633 403 S C 0.043 174.688 174.600 0.075 0.000 2.641 403 S CA 1.085 59.316 58.200 0.051 0.000 2.931 403 S CB -1.376 61.909 63.200 0.142 0.000 0.327 403 S HN 2.793 nan 8.310 nan 0.000 1.716 404 C N 0.717 120.090 119.300 0.123 0.000 3.236 404 C HA 0.879 5.341 4.460 0.004 0.000 0.312 404 C C -0.754 174.337 174.990 0.169 0.000 1.374 404 C CA -0.712 58.382 59.018 0.126 0.000 1.455 404 C CB 1.017 28.833 27.740 0.126 0.000 1.834 404 C HN 0.959 nan 8.230 nan 0.000 0.460 405 Q N 0.787 120.659 119.800 0.119 0.000 2.230 405 Q HA 0.672 5.014 4.340 0.004 0.000 0.253 405 Q C -1.035 175.049 176.000 0.139 0.000 0.919 405 Q CA -0.110 55.737 55.803 0.073 0.000 0.908 405 Q CB 1.601 30.330 28.738 -0.014 0.000 1.245 405 Q HN 0.708 nan 8.270 nan 0.000 0.437 406 F N -1.156 118.832 119.950 0.062 0.000 2.520 406 F HA 0.812 5.341 4.527 0.003 0.000 0.322 406 F C 0.253 176.122 175.800 0.115 0.000 1.103 406 F CA -1.175 56.868 58.000 0.072 0.000 0.926 406 F CB 0.801 39.837 39.000 0.060 0.000 1.154 406 F HN 0.503 nan 8.300 nan 0.000 0.453 407 G N 1.727 110.586 108.800 0.098 0.000 2.547 407 G HA2 0.482 4.444 3.960 0.004 0.000 0.291 407 G HA3 0.482 4.444 3.960 0.004 0.000 0.291 407 G C -2.105 172.548 174.900 -0.412 0.000 1.211 407 G CA -1.827 43.202 45.100 -0.119 0.000 0.950 407 G HN 0.491 nan 8.290 nan 0.000 0.504 408 P HA -0.092 nan 4.420 nan 0.000 0.220 408 P C 1.080 178.268 177.300 -0.187 0.000 1.148 408 P CA 1.435 64.100 63.100 -0.725 0.000 0.803 408 P CB 0.088 31.531 31.700 -0.428 0.000 0.782 409 D N 0.053 120.395 120.400 -0.098 0.000 2.117 409 D HA -0.124 4.518 4.640 0.004 0.000 0.197 409 D C 1.879 178.217 176.300 0.062 0.000 0.987 409 D CA 0.906 54.906 54.000 -0.000 0.000 0.829 409 D CB -1.501 39.304 40.800 0.008 0.000 0.961 409 D HN 0.050 nan 8.370 nan 0.000 0.460 410 V N 0.971 120.943 119.914 0.096 0.000 2.261 410 V HA -0.255 3.867 4.120 0.004 0.000 0.246 410 V C 2.675 178.894 176.094 0.207 0.000 1.047 410 V CA 2.349 64.750 62.300 0.169 0.000 1.015 410 V CB -1.042 30.924 31.823 0.240 0.000 0.642 410 V HN 0.306 nan 8.190 nan 0.000 0.446 411 T N -0.515 114.189 114.554 0.251 0.000 2.708 411 T HA -0.245 4.107 4.350 0.004 0.000 0.266 411 T C 1.955 176.813 174.700 0.263 0.000 1.037 411 T CA 1.829 64.114 62.100 0.308 0.000 1.146 411 T CB -0.235 68.922 68.868 0.483 0.000 0.865 411 T HN 0.426 nan 8.240 nan 0.000 0.435 412 K N 1.047 121.555 120.400 0.180 0.000 2.032 412 K HA -0.111 4.211 4.320 0.004 0.000 0.209 412 K C 2.507 179.188 176.600 0.134 0.000 1.048 412 K CA 1.360 57.731 56.287 0.141 0.000 0.927 412 K CB -0.350 32.203 32.500 0.088 0.000 0.712 412 K HN 0.290 nan 8.250 nan 0.000 0.441 413 A N 0.603 123.504 122.820 0.135 0.000 1.877 413 A HA -0.177 4.145 4.320 0.004 0.000 0.216 413 A C 2.021 179.686 177.584 0.135 0.000 1.186 413 A CA 1.471 53.577 52.037 0.115 0.000 0.620 413 A CB -0.823 18.243 19.000 0.111 0.000 0.822 413 A HN 0.528 nan 8.150 nan 0.000 0.443 414 F N 0.526 120.512 119.950 0.061 0.000 2.102 414 F HA -0.117 4.412 4.527 0.004 0.000 0.298 414 F C 1.916 177.749 175.800 0.055 0.000 1.105 414 F CA 1.744 59.780 58.000 0.060 0.000 1.239 414 F CB -0.198 38.851 39.000 0.081 0.000 0.991 414 F HN 0.138 nan 8.300 nan 0.000 0.474 415 L N 0.113 121.475 121.223 0.232 0.000 2.046 415 L HA -0.205 4.137 4.340 0.004 0.000 0.208 415 L C 2.548 179.418 176.870 0.000 0.000 1.077 415 L CA 1.893 56.807 54.840 0.124 0.000 0.747 415 L CB -0.909 41.266 42.059 0.194 0.000 0.896 415 L HN 0.248 nan 8.230 nan 0.000 0.432 416 E N 0.444 120.656 120.200 0.019 0.000 2.077 416 E HA -0.290 4.062 4.350 0.004 0.000 0.193 416 E C 2.079 178.644 176.600 -0.059 0.000 0.989 416 E CA 1.391 57.788 56.400 -0.005 0.000 0.800 416 E CB 0.080 29.791 29.700 0.018 0.000 0.746 416 E HN 0.480 nan 8.360 nan 0.000 0.452 417 E N -0.100 120.038 120.200 -0.104 0.000 2.150 417 E HA -0.124 4.228 4.350 0.004 0.000 0.193 417 E C 1.301 177.787 176.600 -0.190 0.000 0.985 417 E CA 0.776 57.094 56.400 -0.138 0.000 0.814 417 E CB 0.142 29.749 29.700 -0.156 0.000 0.752 417 E HN 0.200 nan 8.360 nan 0.000 0.466 418 N N 0.999 119.526 118.700 -0.287 0.000 2.270 418 N HA -0.004 4.738 4.740 0.004 0.000 0.198 418 N C -0.323 175.095 175.510 -0.154 0.000 1.117 418 N CA 0.088 52.966 53.050 -0.285 0.000 0.845 418 N CB 0.356 38.521 38.487 -0.535 0.000 0.980 418 N HN 0.182 nan 8.380 nan 0.000 0.486 419 N N 0.729 119.369 118.700 -0.101 0.000 2.740 419 N HA -0.174 4.568 4.740 0.004 0.000 0.248 419 N C -0.969 174.526 175.510 -0.025 0.000 1.062 419 N CA 0.561 53.583 53.050 -0.048 0.000 0.704 419 N CB -1.096 37.366 38.487 -0.043 0.000 0.968 419 N HN 0.325 nan 8.380 nan 0.000 0.547 420 L N -0.297 120.918 121.223 -0.013 0.000 2.334 420 L HA 0.338 4.680 4.340 0.004 0.000 0.272 420 L C 1.255 178.166 176.870 0.068 0.000 1.020 420 L CA -0.883 53.970 54.840 0.022 0.000 0.812 420 L CB 1.226 43.314 42.059 0.049 0.000 1.264 420 L HN -0.145 nan 8.230 nan 0.000 0.439 421 D N -0.076 120.373 120.400 0.082 0.000 2.197 421 D HA 0.046 4.688 4.640 0.004 0.000 0.212 421 D C -0.563 175.923 176.300 0.309 0.000 0.963 421 D CA 1.490 55.598 54.000 0.180 0.000 0.864 421 D CB 0.392 41.327 40.800 0.224 0.000 1.009 421 D HN 0.426 nan 8.370 nan 0.000 0.479 422 Y N -0.984 119.375 120.300 0.097 0.000 2.750 422 Y HA 0.487 5.039 4.550 0.003 0.000 0.335 422 Y C -1.290 174.682 175.900 0.119 0.000 1.252 422 Y CA -1.897 56.273 58.100 0.117 0.000 1.064 422 Y CB 0.544 39.065 38.460 0.101 0.000 1.321 422 Y HN -0.160 nan 8.280 nan 0.000 0.451 423 I N 0.253 120.948 120.570 0.208 0.000 2.693 423 I HA 0.808 4.980 4.170 0.004 0.000 0.303 423 I C -1.300 174.917 176.117 0.167 0.000 1.025 423 I CA -1.260 60.080 61.300 0.068 0.000 1.086 423 I CB 2.404 40.448 38.000 0.074 0.000 1.268 423 I HN 0.618 nan 8.210 nan 0.000 0.440 424 I N 3.613 124.224 120.570 0.070 0.000 2.474 424 I HA 0.557 4.729 4.170 0.004 0.000 0.294 424 I C -0.442 175.715 176.117 0.066 0.000 1.005 424 I CA -0.561 60.817 61.300 0.131 0.000 1.113 424 I CB 1.892 39.958 38.000 0.110 0.000 1.289 424 I HN 0.761 nan 8.210 nan 0.000 0.436 425 R N 3.497 124.040 120.500 0.072 0.000 2.846 425 R HA 0.820 5.162 4.340 0.004 0.000 0.263 425 R C -1.112 175.191 176.300 0.005 0.000 1.080 425 R CA -0.722 55.382 56.100 0.006 0.000 0.961 425 R CB 1.077 31.372 30.300 -0.009 0.000 1.231 425 R HN 0.422 nan 8.270 nan 0.000 0.465 426 S N -2.071 113.571 115.700 -0.096 0.000 4.353 426 S HA 0.296 4.768 4.470 0.004 0.000 0.229 426 S C -0.511 174.043 174.600 -0.077 0.000 1.098 426 S CA 0.282 58.455 58.200 -0.045 0.000 1.695 426 S CB -0.126 63.062 63.200 -0.020 0.000 1.097 426 S HN 1.016 nan 8.310 nan 0.000 0.745 427 H N 0.851 119.756 119.070 -0.275 0.000 3.642 427 H HA -0.131 4.427 4.556 0.003 0.000 0.185 427 H C -0.597 174.659 175.328 -0.120 0.000 0.992 427 H CA 1.599 57.470 56.048 -0.296 0.000 1.216 427 H CB -1.085 28.345 29.762 -0.554 0.000 1.055 427 H HN 0.472 nan 8.280 nan 0.000 0.351 428 E N -0.114 119.993 120.200 -0.155 0.000 2.292 428 E HA 0.478 4.830 4.350 0.004 0.000 0.272 428 E C -0.788 175.361 176.600 -0.752 0.000 0.881 428 E CA -0.498 55.667 56.400 -0.393 0.000 0.754 428 E CB 3.111 32.626 29.700 -0.308 0.000 1.201 428 E HN 0.103 nan 8.360 nan 0.000 0.425 429 V N 3.101 122.368 119.914 -1.078 0.000 2.637 429 V HA 0.185 4.307 4.120 0.004 0.000 0.296 429 V C -0.885 174.774 176.094 -0.724 0.000 1.046 429 V CA 0.343 61.759 62.300 -1.473 0.000 1.066 429 V CB 0.547 31.664 31.823 -1.176 0.000 0.968 429 V HN 0.488 nan 8.190 nan 0.000 0.483 430 K N 5.259 125.320 120.400 -0.564 0.000 2.471 430 K HA 0.577 4.899 4.320 0.004 0.000 0.252 430 K C 0.699 177.158 176.600 -0.236 0.000 0.938 430 K CA 0.082 56.174 56.287 -0.324 0.000 0.796 430 K CB 1.647 33.994 32.500 -0.255 0.000 1.161 430 K HN 0.732 nan 8.250 nan 0.000 0.425 431 A N 2.515 125.209 122.820 -0.211 0.000 1.927 431 A HA -0.195 4.127 4.320 0.004 0.000 0.220 431 A C 1.229 178.727 177.584 -0.144 0.000 1.185 431 A CA 1.708 53.652 52.037 -0.155 0.000 0.639 431 A CB -0.100 18.811 19.000 -0.148 0.000 0.820 431 A HN 0.655 nan 8.150 nan 0.000 0.451 432 E N -1.824 118.251 120.200 -0.209 0.000 2.479 432 E HA 0.228 4.580 4.350 0.004 0.000 0.193 432 E C 1.366 177.908 176.600 -0.097 0.000 1.049 432 E CA 0.724 57.003 56.400 -0.201 0.000 0.870 432 E CB 0.015 29.480 29.700 -0.390 0.000 0.944 432 E HN 0.831 nan 8.360 nan 0.000 0.492 433 G N 1.126 109.884 108.800 -0.069 0.000 2.225 433 G HA2 -0.304 3.658 3.960 0.004 0.000 0.254 433 G HA3 -0.304 3.658 3.960 0.004 0.000 0.254 433 G C 0.070 175.083 174.900 0.188 0.000 0.988 433 G CA 0.765 45.914 45.100 0.083 0.000 0.625 433 G HN 0.341 nan 8.290 nan 0.000 0.527 434 Y N -1.196 119.036 120.300 -0.115 0.000 2.670 434 Y HA 0.848 5.400 4.550 0.003 0.000 0.334 434 Y C -0.812 174.942 175.900 -0.243 0.000 1.185 434 Y CA -1.320 56.682 58.100 -0.162 0.000 1.053 434 Y CB 0.956 39.218 38.460 -0.329 0.000 1.298 434 Y HN 0.344 nan 8.280 nan 0.000 0.459 435 E N 0.894 120.963 120.200 -0.218 0.000 2.372 435 E HA 0.671 5.023 4.350 0.004 0.000 0.279 435 E C -2.278 174.284 176.600 -0.063 0.000 0.946 435 E CA -1.030 55.204 56.400 -0.276 0.000 0.769 435 E CB 2.780 32.337 29.700 -0.237 0.000 1.230 435 E HN 0.668 nan 8.360 nan 0.000 0.442 436 V N 2.699 122.574 119.914 -0.064 0.000 2.326 436 V HA 0.694 4.816 4.120 0.004 0.000 0.281 436 V C 0.026 176.103 176.094 -0.028 0.000 1.015 436 V CA -0.332 61.980 62.300 0.019 0.000 0.823 436 V CB 0.602 32.476 31.823 0.085 0.000 1.009 436 V HN 0.750 nan 8.190 nan 0.000 0.436 437 A N 2.622 125.409 122.820 -0.056 0.000 2.282 437 A HA 0.778 5.100 4.320 0.004 0.000 0.324 437 A C 0.497 178.105 177.584 0.040 0.000 1.119 437 A CA -0.503 51.482 52.037 -0.087 0.000 0.880 437 A CB 0.242 19.065 19.000 -0.295 0.000 1.294 437 A HN 1.098 nan 8.150 nan 0.000 0.493 438 H N -0.989 118.086 119.070 0.008 0.000 2.839 438 H HA -0.191 4.367 4.556 0.004 0.000 0.298 438 H C 1.189 176.545 175.328 0.046 0.000 1.224 438 H CA 0.829 56.899 56.048 0.036 0.000 1.144 438 H CB -1.479 28.329 29.762 0.076 0.000 1.372 438 H HN 2.144 nan 8.280 nan 0.000 0.408 439 G N -1.115 107.765 108.800 0.133 0.000 2.179 439 G HA2 -0.115 3.847 3.960 0.004 0.000 0.257 439 G HA3 -0.115 3.847 3.960 0.004 0.000 0.257 439 G C 1.104 176.046 174.900 0.070 0.000 1.010 439 G CA 1.222 46.370 45.100 0.080 0.000 0.736 439 G HN 1.645 nan 8.290 nan 0.000 0.513 440 G N -1.636 107.206 108.800 0.070 0.000 2.231 440 G HA2 -0.203 3.760 3.960 0.004 0.000 0.206 440 G HA3 -0.203 3.760 3.960 0.004 0.000 0.206 440 G C 0.927 175.859 174.900 0.054 0.000 0.996 440 G CA 0.817 45.935 45.100 0.030 0.000 0.645 440 G HN 0.844 nan 8.290 nan 0.000 0.498 441 R N -0.801 119.791 120.500 0.154 0.000 2.254 441 R HA 0.350 4.692 4.340 0.004 0.000 0.195 441 R C 0.694 177.167 176.300 0.288 0.000 0.957 441 R CA 0.964 57.213 56.100 0.248 0.000 1.024 441 R CB 0.461 30.921 30.300 0.267 0.000 0.952 441 R HN 0.401 nan 8.270 nan 0.000 0.484 442 C N 1.492 120.904 119.300 0.188 0.000 2.386 442 C HA 0.464 4.926 4.460 0.004 0.000 0.318 442 C C -0.408 174.629 174.990 0.078 0.000 1.128 442 C CA -0.759 58.329 59.018 0.117 0.000 1.438 442 C CB -0.010 27.687 27.740 -0.071 0.000 1.987 442 C HN -0.012 nan 8.230 nan 0.000 0.426 443 V N 6.036 126.064 119.914 0.190 0.000 2.439 443 V HA 0.465 4.587 4.120 0.004 0.000 0.282 443 V C 0.654 176.849 176.094 0.169 0.000 1.039 443 V CA 0.133 62.565 62.300 0.220 0.000 0.913 443 V CB 1.927 33.961 31.823 0.352 0.000 0.983 443 V HN 0.871 nan 8.190 nan 0.000 0.460 444 T N 4.505 119.139 114.554 0.132 0.000 2.794 444 T HA 0.512 4.864 4.350 0.004 0.000 0.280 444 T C -0.577 174.249 174.700 0.209 0.000 0.987 444 T CA -0.249 61.916 62.100 0.109 0.000 0.993 444 T CB 1.606 70.475 68.868 0.002 0.000 0.939 444 T HN 0.493 nan 8.240 nan 0.000 0.449 445 V N 5.071 125.119 119.914 0.223 0.000 2.540 445 V HA 0.793 4.915 4.120 0.004 0.000 0.302 445 V C -1.718 174.547 176.094 0.285 0.000 1.035 445 V CA -0.919 61.549 62.300 0.280 0.000 0.873 445 V CB 1.302 33.283 31.823 0.263 0.000 0.992 445 V HN 0.826 nan 8.190 nan 0.000 0.428 446 F N 4.556 124.563 119.950 0.095 0.000 2.536 446 F HA 0.580 5.109 4.527 0.004 0.000 0.322 446 F C 0.584 176.438 175.800 0.090 0.000 1.144 446 F CA -0.104 57.928 58.000 0.054 0.000 0.924 446 F CB 2.609 41.594 39.000 -0.025 0.000 1.181 446 F HN 0.427 nan 8.300 nan 0.000 0.438 447 S N 4.263 119.774 115.700 -0.315 0.000 2.601 447 S HA 0.456 4.928 4.470 0.004 0.000 0.244 447 S C 0.089 174.656 174.600 -0.056 0.000 1.001 447 S CA 0.028 58.228 58.200 -0.001 0.000 0.984 447 S CB 0.339 63.703 63.200 0.273 0.000 0.842 447 S HN 0.656 nan 8.310 nan 0.000 0.474 448 A N 3.712 126.290 122.820 -0.403 0.000 2.508 448 A HA 0.592 4.914 4.320 0.004 0.000 0.336 448 A C -2.784 174.865 177.584 0.109 0.000 1.360 448 A CA -1.830 50.151 52.037 -0.093 0.000 0.841 448 A CB 0.466 19.410 19.000 -0.094 0.000 1.136 448 A HN 0.118 nan 8.150 nan 0.000 0.489 449 P HA 0.040 nan 4.420 nan 0.000 0.272 449 P C 0.060 177.457 177.300 0.162 0.000 1.223 449 P CA 0.069 63.193 63.100 0.040 0.000 0.784 449 P CB 0.429 32.091 31.700 -0.063 0.000 0.923 450 N N 0.360 119.148 118.700 0.148 0.000 2.699 450 N HA -0.272 4.470 4.740 0.004 0.000 0.256 450 N C -0.855 174.774 175.510 0.198 0.000 0.993 450 N CA 0.419 53.560 53.050 0.151 0.000 0.759 450 N CB -2.037 36.521 38.487 0.118 0.000 0.906 450 N HN 0.439 nan 8.380 nan 0.000 0.541 451 Y N 0.840 121.223 120.300 0.138 0.000 2.810 451 Y HA 0.068 4.620 4.550 0.004 0.000 0.332 451 Y C 1.487 177.439 175.900 0.086 0.000 1.243 451 Y CA 0.557 58.750 58.100 0.154 0.000 1.537 451 Y CB 0.052 38.657 38.460 0.243 0.000 1.265 451 Y HN 0.457 nan 8.280 nan 0.000 0.572 452 C N 5.629 124.581 119.300 -0.579 0.000 4.259 452 C HA -0.278 4.184 4.460 0.004 0.000 0.294 452 C C 0.688 175.589 174.990 -0.147 0.000 1.459 452 C CA 0.763 59.513 59.018 -0.447 0.000 2.016 452 C CB -2.565 24.797 27.740 -0.630 0.000 1.274 452 C HN 1.059 nan 8.230 nan 0.000 0.792 453 D N -1.908 118.482 120.400 -0.016 0.000 3.059 453 D HA -0.224 4.418 4.640 0.004 0.000 0.220 453 D C 0.914 177.229 176.300 0.024 0.000 1.169 453 D CA 1.876 55.913 54.000 0.062 0.000 0.902 453 D CB -0.911 39.954 40.800 0.109 0.000 1.116 453 D HN 0.855 nan 8.370 nan 0.000 0.417 454 Q N -1.719 118.082 119.800 0.001 0.000 2.384 454 Q HA 0.226 4.568 4.340 0.004 0.000 0.264 454 Q C 1.939 177.957 176.000 0.029 0.000 0.825 454 Q CA -0.332 55.474 55.803 0.006 0.000 0.984 454 Q CB 0.173 28.900 28.738 -0.018 0.000 1.183 454 Q HN 0.085 nan 8.270 nan 0.000 0.537 455 M N -0.066 119.574 119.600 0.066 0.000 2.296 455 M HA 0.047 4.529 4.480 0.004 0.000 0.265 455 M C 1.386 177.713 176.300 0.046 0.000 1.064 455 M CA 1.719 57.066 55.300 0.079 0.000 1.109 455 M CB -0.920 31.778 32.600 0.163 0.000 1.396 455 M HN 0.512 nan 8.290 nan 0.000 0.430 456 G N 2.025 110.857 108.800 0.053 0.000 2.168 456 G HA2 -0.272 3.691 3.960 0.004 0.000 0.263 456 G HA3 -0.272 3.691 3.960 0.004 0.000 0.263 456 G C 0.202 175.114 174.900 0.020 0.000 0.977 456 G CA 0.583 45.701 45.100 0.031 0.000 0.659 456 G HN 0.648 nan 8.290 nan 0.000 0.533 457 N N 0.389 119.109 118.700 0.034 0.000 2.453 457 N HA 0.241 4.983 4.740 0.004 0.000 0.253 457 N C 0.267 175.776 175.510 -0.002 0.000 1.252 457 N CA 0.122 53.176 53.050 0.006 0.000 0.917 457 N CB 0.951 39.444 38.487 0.011 0.000 1.117 457 N HN 0.433 nan 8.380 nan 0.000 0.442 458 K N 0.293 120.667 120.400 -0.044 0.000 2.180 458 K HA 0.447 4.769 4.320 0.004 0.000 0.251 458 K C -0.082 176.437 176.600 -0.135 0.000 1.014 458 K CA -0.565 55.661 56.287 -0.101 0.000 0.913 458 K CB 0.647 33.096 32.500 -0.085 0.000 1.008 458 K HN 0.751 nan 8.250 nan 0.000 0.490 459 A N 0.620 123.193 122.820 -0.411 0.000 2.346 459 A HA 0.683 5.006 4.320 0.004 0.000 0.313 459 A C -0.703 176.630 177.584 -0.418 0.000 1.140 459 A CA -0.526 51.223 52.037 -0.479 0.000 0.826 459 A CB 1.407 19.802 19.000 -1.009 0.000 1.332 459 A HN 0.709 nan 8.150 nan 0.000 0.457 460 S N -1.215 114.473 115.700 -0.020 0.000 2.638 460 S HA 0.842 5.314 4.470 0.004 0.000 0.274 460 S C -1.064 173.783 174.600 0.412 0.000 1.157 460 S CA -0.504 57.813 58.200 0.195 0.000 0.826 460 S CB 1.118 64.438 63.200 0.199 0.000 1.139 460 S HN 1.684 nan 8.310 nan 0.000 0.474 461 Y N -0.862 119.639 120.300 0.335 0.000 2.605 461 Y HA 0.855 5.407 4.550 0.003 0.000 0.343 461 Y C -1.077 174.836 175.900 0.022 0.000 1.036 461 Y CA -1.658 56.522 58.100 0.134 0.000 1.065 461 Y CB 0.795 39.271 38.460 0.026 0.000 1.288 461 Y HN 0.706 nan 8.280 nan 0.000 0.481 462 I N 2.277 122.927 120.570 0.135 0.000 2.441 462 I HA 0.335 4.507 4.170 0.004 0.000 0.295 462 I C -0.648 175.472 176.117 0.005 0.000 0.994 462 I CA -0.705 60.560 61.300 -0.059 0.000 1.144 462 I CB 1.409 39.349 38.000 -0.100 0.000 1.314 462 I HN 0.715 nan 8.210 nan 0.000 0.445 463 H N 5.982 125.005 119.070 -0.078 0.000 2.473 463 H HA 0.619 5.177 4.556 0.003 0.000 0.327 463 H C -0.817 174.452 175.328 -0.099 0.000 1.105 463 H CA -0.803 55.182 56.048 -0.106 0.000 1.280 463 H CB 1.550 31.256 29.762 -0.094 0.000 1.450 463 H HN 0.304 nan 8.280 nan 0.000 0.492 464 L N 2.928 124.174 121.223 0.040 0.000 2.354 464 L HA 0.427 4.769 4.340 0.004 0.000 0.264 464 L C -0.534 176.323 176.870 -0.021 0.000 1.008 464 L CA -1.008 53.837 54.840 0.008 0.000 0.819 464 L CB 1.943 44.005 42.059 0.004 0.000 1.339 464 L HN 0.618 nan 8.230 nan 0.000 0.420 465 Q N 0.435 120.228 119.800 -0.012 0.000 2.451 465 Q HA 0.366 4.708 4.340 0.004 0.000 0.281 465 Q C 0.518 176.512 176.000 -0.010 0.000 1.099 465 Q CA -0.511 55.278 55.803 -0.024 0.000 0.806 465 Q CB 2.040 30.759 28.738 -0.032 0.000 1.419 465 Q HN 0.705 nan 8.270 nan 0.000 0.427 466 G N 1.286 110.078 108.800 -0.013 0.000 2.503 466 G HA2 -0.337 3.625 3.960 0.004 0.000 0.221 466 G HA3 -0.337 3.625 3.960 0.004 0.000 0.221 466 G C 1.257 176.157 174.900 0.002 0.000 1.131 466 G CA 1.517 46.614 45.100 -0.005 0.000 0.756 466 G HN 0.728 nan 8.290 nan 0.000 0.572 467 S N -1.546 114.155 115.700 0.001 0.000 2.558 467 S HA 0.177 4.649 4.470 0.004 0.000 0.217 467 S C 0.328 174.935 174.600 0.011 0.000 0.975 467 S CA 0.641 58.843 58.200 0.005 0.000 0.912 467 S CB 0.459 63.660 63.200 0.001 0.000 0.776 467 S HN 0.213 nan 8.310 nan 0.000 0.526 468 D N 0.239 120.647 120.400 0.014 0.000 2.312 468 D HA 0.217 4.859 4.640 0.004 0.000 0.229 468 D C -0.072 176.247 176.300 0.033 0.000 1.337 468 D CA -0.270 53.742 54.000 0.021 0.000 0.964 468 D CB 0.285 41.093 40.800 0.013 0.000 1.456 468 D HN 0.154 nan 8.370 nan 0.000 0.547 469 L N 2.112 123.371 121.223 0.060 0.000 2.645 469 L HA 0.267 4.609 4.340 0.004 0.000 0.235 469 L C 1.109 178.085 176.870 0.176 0.000 1.150 469 L CA 0.117 55.021 54.840 0.106 0.000 0.911 469 L CB -0.156 41.969 42.059 0.110 0.000 1.077 469 L HN 0.021 nan 8.230 nan 0.000 0.438 470 R N 1.697 122.241 120.500 0.074 0.000 2.491 470 R HA 0.183 4.526 4.340 0.004 0.000 0.283 470 R C -2.163 174.086 176.300 -0.085 0.000 1.072 470 R CA -1.647 54.441 56.100 -0.019 0.000 1.048 470 R CB 0.108 30.380 30.300 -0.048 0.000 0.983 470 R HN -0.110 nan 8.270 nan 0.000 0.450 471 P HA 0.018 nan 4.420 nan 0.000 0.276 471 P C -1.245 175.720 177.300 -0.559 0.000 1.230 471 P CA -0.144 62.722 63.100 -0.390 0.000 0.776 471 P CB 0.854 32.206 31.700 -0.580 0.000 0.888 472 Q N 2.194 121.720 119.800 -0.457 0.000 2.333 472 Q HA 0.462 4.804 4.340 0.004 0.000 0.265 472 Q C -0.845 174.892 176.000 -0.437 0.000 0.989 472 Q CA -0.436 55.167 55.803 -0.334 0.000 0.842 472 Q CB 1.087 29.812 28.738 -0.022 0.000 1.262 472 Q HN 0.372 nan 8.270 nan 0.000 0.451 473 F N 1.318 121.115 119.950 -0.256 0.000 2.404 473 F HA 0.312 4.841 4.527 0.003 0.000 0.339 473 F C 0.053 175.604 175.800 -0.415 0.000 1.105 473 F CA -0.614 57.153 58.000 -0.387 0.000 1.087 473 F CB 0.988 39.462 39.000 -0.877 0.000 1.143 473 F HN 0.486 nan 8.300 nan 0.000 0.491 474 H N 1.524 120.375 119.070 -0.364 0.000 2.762 474 H HA 0.310 4.868 4.556 0.003 0.000 0.310 474 H C -0.666 174.446 175.328 -0.360 0.000 1.004 474 H CA -0.694 55.055 56.048 -0.498 0.000 1.267 474 H CB 0.849 29.991 29.762 -1.034 0.000 1.437 474 H HN 0.558 nan 8.280 nan 0.000 0.498 475 Q N 2.673 122.433 119.800 -0.067 0.000 2.299 475 Q HA 0.420 4.762 4.340 0.004 0.000 0.246 475 Q C -0.650 175.466 176.000 0.194 0.000 0.935 475 Q CA -0.426 55.403 55.803 0.044 0.000 0.887 475 Q CB 1.339 30.097 28.738 0.034 0.000 1.223 475 Q HN 0.559 nan 8.270 nan 0.000 0.439 476 F N -2.199 117.761 119.950 0.018 0.000 2.685 476 F HA 0.743 5.272 4.527 0.003 0.000 0.315 476 F C -0.724 175.124 175.800 0.080 0.000 1.126 476 F CA -1.108 56.930 58.000 0.062 0.000 0.950 476 F CB 0.980 40.047 39.000 0.112 0.000 1.360 476 F HN 0.463 nan 8.300 nan 0.000 0.469 477 T N -0.869 113.795 114.554 0.183 0.000 2.907 477 T HA 0.857 5.209 4.350 0.004 0.000 0.290 477 T C -0.288 174.521 174.700 0.182 0.000 1.066 477 T CA -0.589 61.556 62.100 0.074 0.000 1.012 477 T CB 1.299 70.211 68.868 0.074 0.000 1.184 477 T HN 1.209 nan 8.240 nan 0.000 0.522 478 A N 0.818 123.716 122.820 0.129 0.000 2.445 478 A HA 0.611 4.933 4.320 0.004 0.000 0.242 478 A C 0.593 178.275 177.584 0.164 0.000 1.075 478 A CA -0.330 51.811 52.037 0.174 0.000 0.777 478 A CB -0.414 18.675 19.000 0.148 0.000 1.013 478 A HN 1.621 nan 8.150 nan 0.000 0.493 479 V N -0.386 119.639 119.914 0.184 0.000 2.919 479 V HA 0.738 4.860 4.120 0.004 0.000 0.316 479 V C -2.743 173.415 176.094 0.107 0.000 1.077 479 V CA -2.467 59.914 62.300 0.136 0.000 0.977 479 V CB 0.864 32.772 31.823 0.141 0.000 1.039 479 V HN 0.735 nan 8.190 nan 0.000 0.441 480 P HA 0.362 nan 4.420 nan 0.000 0.267 480 P C -1.168 176.053 177.300 -0.132 0.000 1.200 480 P CA 0.553 63.601 63.100 -0.087 0.000 0.772 480 P CB 0.023 31.671 31.700 -0.086 0.000 0.855 481 H N -0.651 118.302 119.070 -0.195 0.000 2.928 481 H HA 0.667 5.225 4.556 0.003 0.000 0.371 481 H C -2.771 172.370 175.328 -0.313 0.000 1.186 481 H CA -2.826 52.910 56.048 -0.520 0.000 1.134 481 H CB -0.547 29.047 29.762 -0.280 0.000 1.824 481 H HN 0.137 nan 8.280 nan 0.000 0.554 482 P HA -0.027 nan 4.420 nan 0.000 0.266 482 P C -0.237 177.204 177.300 0.235 0.000 1.193 482 P CA -0.060 63.053 63.100 0.022 0.000 0.770 482 P CB 0.446 32.212 31.700 0.110 0.000 0.836 483 N N 2.542 121.301 118.700 0.097 0.000 2.671 483 N HA 0.128 4.870 4.740 0.004 0.000 0.274 483 N C -0.768 174.809 175.510 0.111 0.000 1.188 483 N CA 0.090 53.194 53.050 0.091 0.000 1.065 483 N CB -0.558 37.940 38.487 0.017 0.000 1.415 483 N HN 0.033 nan 8.380 nan 0.000 0.511 484 V N 0.000 120.007 119.914 0.155 0.000 2.409 484 V HA 0.000 4.122 4.120 0.004 0.000 0.244 484 V CA 0.000 62.316 62.300 0.026 0.000 1.235 484 V CB 0.000 31.785 31.823 -0.063 0.000 1.184 484 V HN 0.000 nan 8.190 nan 0.000 0.556