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 3h63_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 FTAVPHPNVK PMAYA 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 0.000 175.936 175.900 0.060 0.000 1.272 176 Y CA 0.000 58.183 58.100 0.138 0.000 1.940 176 Y CB 0.000 38.564 38.460 0.174 0.000 1.050 177 S N 2.223 117.663 115.700 -0.435 0.000 2.754 177 S HA 0.562 5.034 4.470 0.003 0.000 0.247 177 S C 0.493 174.609 174.600 -0.806 0.000 1.031 177 S CA 0.012 57.970 58.200 -0.404 0.000 1.014 177 S CB 0.409 63.551 63.200 -0.097 0.000 0.918 177 S HN 0.945 nan 8.310 nan 0.000 0.519 178 G N 1.827 109.586 108.800 -1.735 0.000 2.531 178 G HA2 0.618 4.580 3.960 0.003 0.000 0.281 178 G HA3 0.618 4.580 3.960 0.003 0.000 0.281 178 G C -3.044 171.146 174.900 -1.182 0.000 1.382 178 G CA -2.111 41.625 45.100 -2.273 0.000 1.045 178 G HN 0.226 nan 8.290 nan 0.000 0.533 179 P HA 0.193 nan 4.420 nan 0.000 0.265 179 P C -0.612 176.724 177.300 0.061 0.000 1.193 179 P CA 0.310 63.151 63.100 -0.432 0.000 0.765 179 P CB 0.564 31.849 31.700 -0.692 0.000 0.823 180 K N 2.756 123.271 120.400 0.191 0.000 2.427 180 K HA 0.426 4.748 4.320 0.003 0.000 0.252 180 K C -0.034 176.632 176.600 0.110 0.000 0.931 180 K CA -0.886 55.511 56.287 0.184 0.000 0.793 180 K CB 1.732 34.268 32.500 0.060 0.000 1.211 180 K HN 0.381 nan 8.250 nan 0.000 0.426 181 L N 1.749 122.863 121.223 -0.183 0.000 2.482 181 L HA 0.076 4.418 4.340 0.003 0.000 0.273 181 L C 0.603 177.352 176.870 -0.201 0.000 1.228 181 L CA 0.376 54.963 54.840 -0.421 0.000 0.827 181 L CB 0.172 41.956 42.059 -0.458 0.000 1.099 181 L HN 0.385 nan 8.230 nan 0.000 0.494 182 E N 1.710 121.791 120.200 -0.199 0.000 2.113 182 E HA 0.119 4.471 4.350 0.003 0.000 0.273 182 E C -0.895 175.629 176.600 -0.126 0.000 0.924 182 E CA -0.550 55.776 56.400 -0.122 0.000 0.764 182 E CB 0.897 30.541 29.700 -0.092 0.000 1.104 182 E HN 0.482 nan 8.360 nan 0.000 0.406 183 D N 2.798 123.137 120.400 -0.102 0.000 2.751 183 D HA -0.209 4.433 4.640 0.003 0.000 0.233 183 D C 0.876 177.107 176.300 -0.115 0.000 1.149 183 D CA 1.550 55.494 54.000 -0.094 0.000 0.682 183 D CB -1.279 39.472 40.800 -0.081 0.000 1.068 183 D HN 1.028 nan 8.370 nan 0.000 0.429 184 G N -0.803 107.914 108.800 -0.138 0.000 2.148 184 G HA2 -0.363 3.599 3.960 0.003 0.000 0.254 184 G HA3 -0.363 3.599 3.960 0.003 0.000 0.254 184 G C 0.265 175.043 174.900 -0.203 0.000 0.981 184 G CA 0.934 45.940 45.100 -0.157 0.000 0.670 184 G HN 0.528 nan 8.290 nan 0.000 0.528 185 K N -0.639 119.623 120.400 -0.230 0.000 2.443 185 K HA 0.641 4.963 4.320 0.003 0.000 0.251 185 K C 0.104 176.492 176.600 -0.353 0.000 0.972 185 K CA -1.043 55.090 56.287 -0.257 0.000 0.833 185 K CB 2.792 35.180 32.500 -0.186 0.000 1.317 185 K HN 0.015 nan 8.250 nan 0.000 0.441 186 V N 2.009 121.702 119.914 -0.369 0.000 2.715 186 V HA 0.141 4.263 4.120 0.003 0.000 0.299 186 V C 0.419 176.368 176.094 -0.242 0.000 1.054 186 V CA 0.124 62.187 62.300 -0.395 0.000 1.077 186 V CB 0.865 32.500 31.823 -0.313 0.000 0.972 186 V HN 1.008 nan 8.190 nan 0.000 0.484 187 T N 1.794 116.258 114.554 -0.149 0.000 2.887 187 T HA 0.455 4.807 4.350 0.003 0.000 0.292 187 T C 0.909 175.571 174.700 -0.063 0.000 1.087 187 T CA -0.642 61.398 62.100 -0.101 0.000 1.009 187 T CB 1.569 70.403 68.868 -0.058 0.000 1.203 187 T HN 0.314 nan 8.240 nan 0.000 0.518 188 I N 1.694 122.227 120.570 -0.061 0.000 2.286 188 I HA -0.153 4.019 4.170 0.003 0.000 0.248 188 I C 2.341 178.454 176.117 -0.008 0.000 1.115 188 I CA 2.525 63.817 61.300 -0.015 0.000 1.392 188 I CB -1.021 37.010 38.000 0.050 0.000 1.065 188 I HN 0.917 nan 8.210 nan 0.000 0.418 189 S N 0.744 116.444 115.700 -0.001 0.000 2.368 189 S HA -0.268 4.204 4.470 0.003 0.000 0.225 189 S C 2.170 176.758 174.600 -0.021 0.000 1.030 189 S CA 1.261 59.456 58.200 -0.009 0.000 0.999 189 S CB -1.469 61.728 63.200 -0.005 0.000 0.844 189 S HN 0.526 nan 8.310 nan 0.000 0.459 190 F N 2.259 122.124 119.950 -0.141 0.000 2.126 190 F HA -0.044 4.485 4.527 0.004 0.000 0.299 190 F C 2.302 177.977 175.800 -0.209 0.000 1.096 190 F CA 1.581 59.477 58.000 -0.174 0.000 1.255 190 F CB -0.317 38.574 39.000 -0.182 0.000 0.997 190 F HN 0.092 nan 8.300 nan 0.000 0.479 191 M N 0.528 120.014 119.600 -0.189 0.000 2.159 191 M HA -0.168 4.314 4.480 0.003 0.000 0.263 191 M C 2.045 178.160 176.300 -0.308 0.000 1.063 191 M CA 1.590 56.647 55.300 -0.405 0.000 1.110 191 M CB -1.171 31.088 32.600 -0.567 0.000 1.374 191 M HN 0.172 nan 8.290 nan 0.000 0.411 192 K N -0.035 120.267 120.400 -0.164 0.000 2.057 192 K HA -0.137 4.185 4.320 0.003 0.000 0.206 192 K C 1.939 178.467 176.600 -0.120 0.000 1.050 192 K CA 1.120 57.358 56.287 -0.081 0.000 0.935 192 K CB -0.096 32.387 32.500 -0.028 0.000 0.715 192 K HN 0.443 nan 8.250 nan 0.000 0.439 193 E N 0.776 120.853 120.200 -0.206 0.000 2.077 193 E HA -0.202 4.150 4.350 0.003 0.000 0.193 193 E C 2.030 178.454 176.600 -0.293 0.000 0.989 193 E CA 0.824 57.089 56.400 -0.225 0.000 0.800 193 E CB -0.079 29.447 29.700 -0.289 0.000 0.746 193 E HN 0.101 nan 8.360 nan 0.000 0.452 194 L N 0.768 121.661 121.223 -0.551 0.000 2.017 194 L HA -0.180 4.162 4.340 0.003 0.000 0.208 194 L C 2.230 178.894 176.870 -0.343 0.000 1.073 194 L CA 1.702 56.155 54.840 -0.646 0.000 0.745 194 L CB -0.270 41.246 42.059 -0.905 0.000 0.894 194 L HN 0.133 nan 8.230 nan 0.000 0.432 195 M N -1.438 118.096 119.600 -0.111 0.000 2.159 195 M HA -0.227 4.255 4.480 0.003 0.000 0.263 195 M C 2.298 178.737 176.300 0.232 0.000 1.063 195 M CA 1.808 57.227 55.300 0.199 0.000 1.110 195 M CB -0.356 32.368 32.600 0.206 0.000 1.374 195 M HN 0.332 nan 8.290 nan 0.000 0.411 196 Q N 0.163 120.038 119.800 0.125 0.000 2.079 196 Q HA -0.171 4.171 4.340 0.003 0.000 0.200 196 Q C 1.813 177.939 176.000 0.209 0.000 0.974 196 Q CA 1.726 57.622 55.803 0.156 0.000 0.840 196 Q CB -0.483 28.323 28.738 0.113 0.000 0.898 196 Q HN 0.637 nan 8.270 nan 0.000 0.430 197 W N -0.412 120.850 121.300 -0.062 0.000 2.335 197 W HA -0.280 4.382 4.660 0.003 0.000 0.311 197 W C 1.239 177.813 176.519 0.093 0.000 1.213 197 W CA 1.479 58.794 57.345 -0.050 0.000 1.274 197 W CB -0.182 29.161 29.460 -0.194 0.000 1.148 197 W HN 0.249 nan 8.180 nan 0.000 0.498 198 Y N 0.771 121.140 120.300 0.114 0.000 2.200 198 Y HA -0.190 4.362 4.550 0.003 0.000 0.290 198 Y C 2.506 178.389 175.900 -0.029 0.000 1.137 198 Y CA 1.519 59.544 58.100 -0.126 0.000 1.163 198 Y CB -1.396 36.769 38.460 -0.492 0.000 0.988 198 Y HN 0.011 nan 8.280 nan 0.000 0.518 199 K N 0.218 120.831 120.400 0.355 0.000 2.074 199 K HA -0.184 4.138 4.320 0.003 0.000 0.209 199 K C 0.737 177.526 176.600 0.315 0.000 1.048 199 K CA 1.892 58.400 56.287 0.368 0.000 0.926 199 K CB -0.122 32.557 32.500 0.298 0.000 0.713 199 K HN 0.130 nan 8.250 nan 0.000 0.444 200 D N 0.878 121.369 120.400 0.152 0.000 2.324 200 D HA -0.031 4.611 4.640 0.003 0.000 0.235 200 D C -0.228 176.055 176.300 -0.028 0.000 1.095 200 D CA 0.426 54.448 54.000 0.036 0.000 0.871 200 D CB 0.325 41.086 40.800 -0.064 0.000 0.906 200 D HN 0.254 nan 8.370 nan 0.000 0.522 201 Q N -0.801 119.030 119.800 0.052 0.000 2.502 201 Q HA -0.208 4.134 4.340 0.003 0.000 0.273 201 Q C -0.305 175.649 176.000 -0.077 0.000 1.127 201 Q CA 0.873 56.705 55.803 0.048 0.000 0.952 201 Q CB -1.224 27.571 28.738 0.094 0.000 1.333 201 Q HN 0.368 nan 8.270 nan 0.000 0.494 202 K N 0.648 120.908 120.400 -0.234 0.000 2.168 202 K HA 0.585 4.907 4.320 0.003 0.000 0.239 202 K C -0.113 176.490 176.600 0.005 0.000 0.999 202 K CA -0.725 55.309 56.287 -0.422 0.000 0.900 202 K CB 1.262 32.885 32.500 -1.462 0.000 1.111 202 K HN -0.045 nan 8.250 nan 0.000 0.452 203 K N 1.662 122.212 120.400 0.250 0.000 2.221 203 K HA 0.248 4.570 4.320 0.003 0.000 0.258 203 K C -1.010 176.064 176.600 0.791 0.000 0.944 203 K CA -0.788 55.772 56.287 0.454 0.000 0.823 203 K CB 0.954 33.562 32.500 0.179 0.000 1.113 203 K HN 0.356 nan 8.250 nan 0.000 0.431 204 L N 4.304 125.969 121.223 0.737 0.000 2.416 204 L HA 0.147 4.489 4.340 0.003 0.000 0.272 204 L C -0.221 176.923 176.870 0.456 0.000 1.161 204 L CA 0.295 55.472 54.840 0.562 0.000 0.845 204 L CB 0.178 42.513 42.059 0.459 0.000 1.119 204 L HN 0.706 nan 8.230 nan 0.000 0.464 205 H N 3.409 122.520 119.070 0.067 0.000 3.064 205 H HA 0.012 4.569 4.556 0.003 0.000 0.329 205 H C 1.314 176.655 175.328 0.023 0.000 1.020 205 H CA 1.148 57.047 56.048 -0.249 0.000 1.402 205 H CB 0.693 29.882 29.762 -0.954 0.000 1.379 205 H HN 0.690 nan 8.280 nan 0.000 0.594 206 R N 3.680 124.114 120.500 -0.110 0.000 2.139 206 R HA -0.188 4.154 4.340 0.003 0.000 0.243 206 R C 1.302 177.627 176.300 0.042 0.000 1.145 206 R CA 1.913 57.996 56.100 -0.029 0.000 0.976 206 R CB -0.179 30.093 30.300 -0.047 0.000 0.866 206 R HN 0.548 nan 8.270 nan 0.000 0.449 207 K N 0.409 120.976 120.400 0.277 0.000 2.097 207 K HA -0.051 4.271 4.320 0.003 0.000 0.205 207 K C 2.215 178.877 176.600 0.103 0.000 1.050 207 K CA 1.563 57.941 56.287 0.152 0.000 0.938 207 K CB -0.118 32.433 32.500 0.085 0.000 0.718 207 K HN 0.229 nan 8.250 nan 0.000 0.442 208 C N 0.530 119.885 119.300 0.092 0.000 2.466 208 C HA -0.002 4.460 4.460 0.003 0.000 0.278 208 C C 2.904 177.921 174.990 0.044 0.000 1.288 208 C CA 0.685 59.731 59.018 0.047 0.000 1.722 208 C CB -0.753 27.055 27.740 0.113 0.000 2.017 208 C HN 0.535 nan 8.230 nan 0.000 0.488 209 A N -0.332 122.523 122.820 0.058 0.000 1.883 209 A HA -0.255 4.067 4.320 0.003 0.000 0.217 209 A C 1.998 179.513 177.584 -0.114 0.000 1.186 209 A CA 1.967 53.991 52.037 -0.022 0.000 0.624 209 A CB -1.093 17.792 19.000 -0.192 0.000 0.822 209 A HN 0.684 nan 8.150 nan 0.000 0.444 210 Y N 0.241 120.412 120.300 -0.216 0.000 2.128 210 Y HA -0.272 4.280 4.550 0.003 0.000 0.284 210 Y C 2.578 178.371 175.900 -0.179 0.000 1.154 210 Y CA 2.371 60.341 58.100 -0.217 0.000 1.149 210 Y CB -0.202 38.155 38.460 -0.172 0.000 0.976 210 Y HN 0.290 nan 8.280 nan 0.000 0.505 211 Q N 0.486 120.223 119.800 -0.105 0.000 2.084 211 Q HA -0.185 4.157 4.340 0.003 0.000 0.202 211 Q C 2.478 178.319 176.000 -0.264 0.000 0.978 211 Q CA 2.068 57.751 55.803 -0.199 0.000 0.844 211 Q CB -0.515 28.158 28.738 -0.109 0.000 0.898 211 Q HN 0.654 nan 8.270 nan 0.000 0.426 212 I N 0.376 120.826 120.570 -0.200 0.000 2.163 212 I HA -0.303 3.869 4.170 0.003 0.000 0.243 212 I C 2.274 178.244 176.117 -0.245 0.000 1.085 212 I CA 0.958 62.157 61.300 -0.168 0.000 1.347 212 I CB -0.296 37.687 38.000 -0.027 0.000 1.044 212 I HN 0.145 nan 8.210 nan 0.000 0.408 213 L N 0.180 121.212 121.223 -0.319 0.000 2.056 213 L HA -0.169 4.173 4.340 0.003 0.000 0.207 213 L C 2.697 179.303 176.870 -0.440 0.000 1.078 213 L CA 1.280 55.870 54.840 -0.415 0.000 0.749 213 L CB -0.742 41.012 42.059 -0.510 0.000 0.901 213 L HN 0.240 nan 8.230 nan 0.000 0.433 214 V N -3.006 116.592 119.914 -0.527 0.000 2.427 214 V HA -0.256 3.866 4.120 0.003 0.000 0.248 214 V C 2.155 178.053 176.094 -0.328 0.000 1.051 214 V CA 1.389 63.413 62.300 -0.460 0.000 1.048 214 V CB -0.883 30.589 31.823 -0.585 0.000 0.666 214 V HN 0.470 nan 8.190 nan 0.000 0.456 215 Q N -0.058 119.560 119.800 -0.304 0.000 2.119 215 Q HA -0.051 4.291 4.340 0.003 0.000 0.201 215 Q C 2.465 178.323 176.000 -0.238 0.000 0.972 215 Q CA 1.722 57.381 55.803 -0.239 0.000 0.847 215 Q CB -0.222 28.388 28.738 -0.214 0.000 0.903 215 Q HN 0.569 nan 8.270 nan 0.000 0.433 216 V N 1.092 120.834 119.914 -0.287 0.000 2.548 216 V HA -0.213 3.909 4.120 0.003 0.000 0.249 216 V C 2.246 178.164 176.094 -0.294 0.000 1.055 216 V CA 1.475 63.589 62.300 -0.311 0.000 1.065 216 V CB -0.242 31.293 31.823 -0.481 0.000 0.681 216 V HN 0.268 nan 8.190 nan 0.000 0.462 217 K N -0.030 120.192 120.400 -0.296 0.000 2.032 217 K HA -0.284 4.038 4.320 0.003 0.000 0.209 217 K C 2.098 178.523 176.600 -0.292 0.000 1.048 217 K CA 2.209 58.361 56.287 -0.224 0.000 0.927 217 K CB -0.127 32.263 32.500 -0.183 0.000 0.712 217 K HN 0.547 nan 8.250 nan 0.000 0.441 218 E N 0.383 120.422 120.200 -0.268 0.000 2.058 218 E HA -0.158 4.194 4.350 0.003 0.000 0.194 218 E C 1.797 178.253 176.600 -0.241 0.000 0.997 218 E CA 1.635 57.875 56.400 -0.267 0.000 0.801 218 E CB -0.193 29.383 29.700 -0.207 0.000 0.746 218 E HN 0.133 nan 8.360 nan 0.000 0.450 219 V N 0.721 120.525 119.914 -0.183 0.000 2.255 219 V HA -0.269 3.853 4.120 0.003 0.000 0.247 219 V C 2.512 178.545 176.094 -0.102 0.000 1.051 219 V CA 1.971 64.198 62.300 -0.121 0.000 1.018 219 V CB -0.548 31.226 31.823 -0.082 0.000 0.641 219 V HN 0.330 nan 8.190 nan 0.000 0.445 220 L N 0.860 122.026 121.223 -0.094 0.000 2.131 220 L HA -0.136 4.206 4.340 0.003 0.000 0.210 220 L C 2.625 179.461 176.870 -0.057 0.000 1.092 220 L CA 1.727 56.572 54.840 0.009 0.000 0.759 220 L CB -0.734 41.393 42.059 0.113 0.000 0.903 220 L HN 0.557 nan 8.230 nan 0.000 0.435 221 S N -1.010 114.452 115.700 -0.397 0.000 2.474 221 S HA -0.086 4.386 4.470 0.003 0.000 0.235 221 S C 1.777 176.070 174.600 -0.511 0.000 0.997 221 S CA 0.534 58.160 58.200 -0.956 0.000 0.949 221 S CB -0.123 62.108 63.200 -1.616 0.000 0.766 221 S HN 0.267 nan 8.310 nan 0.000 0.517 222 K N 0.866 121.110 120.400 -0.259 0.000 2.400 222 K HA 0.373 4.695 4.320 0.003 0.000 0.194 222 K C 0.517 177.097 176.600 -0.034 0.000 1.033 222 K CA -0.032 56.173 56.287 -0.138 0.000 1.021 222 K CB -0.284 32.149 32.500 -0.112 0.000 0.808 222 K HN 0.470 nan 8.250 nan 0.000 0.505 223 L N 1.052 122.284 121.223 0.014 0.000 2.418 223 L HA 0.143 4.485 4.340 0.003 0.000 0.265 223 L C 0.997 177.932 176.870 0.107 0.000 1.143 223 L CA -0.388 54.496 54.840 0.072 0.000 0.809 223 L CB 0.963 43.088 42.059 0.110 0.000 1.124 223 L HN -0.059 nan 8.230 nan 0.000 0.456 224 S N 0.258 116.014 115.700 0.092 0.000 2.593 224 S HA 0.034 4.506 4.470 0.003 0.000 0.269 224 S C 1.222 175.894 174.600 0.121 0.000 1.334 224 S CA -0.407 57.852 58.200 0.099 0.000 1.015 224 S CB 1.103 64.344 63.200 0.069 0.000 0.912 224 S HN 0.683 nan 8.310 nan 0.000 0.541 225 T N 2.711 117.337 114.554 0.120 0.000 2.833 225 T HA -0.064 4.288 4.350 0.003 0.000 0.269 225 T C 0.430 175.191 174.700 0.102 0.000 1.054 225 T CA 0.952 63.124 62.100 0.119 0.000 1.135 225 T CB -0.280 68.651 68.868 0.105 0.000 0.869 225 T HN 0.426 nan 8.240 nan 0.000 0.466 226 L N 2.437 123.711 121.223 0.084 0.000 2.277 226 L HA 0.465 4.807 4.340 0.003 0.000 0.284 226 L C -0.690 176.211 176.870 0.052 0.000 1.028 226 L CA -0.621 54.260 54.840 0.069 0.000 0.835 226 L CB 0.912 43.009 42.059 0.062 0.000 1.215 226 L HN -0.177 nan 8.230 nan 0.000 0.425 227 V N 5.168 125.108 119.914 0.043 0.000 2.508 227 V HA 0.234 4.356 4.120 0.003 0.000 0.281 227 V C 0.191 176.271 176.094 -0.023 0.000 1.041 227 V CA -0.314 61.996 62.300 0.017 0.000 1.016 227 V CB 0.768 32.597 31.823 0.010 0.000 0.984 227 V HN 0.720 nan 8.190 nan 0.000 0.478 228 E N 3.132 123.319 120.200 -0.021 0.000 2.129 228 E HA 0.509 4.861 4.350 0.003 0.000 0.268 228 E C -0.775 175.795 176.600 -0.050 0.000 0.900 228 E CA -0.440 55.940 56.400 -0.033 0.000 0.755 228 E CB 1.781 31.473 29.700 -0.013 0.000 1.117 228 E HN 0.651 nan 8.360 nan 0.000 0.410 229 T N 2.029 116.537 114.554 -0.077 0.000 2.848 229 T HA 0.334 4.686 4.350 0.003 0.000 0.285 229 T C -0.312 174.354 174.700 -0.056 0.000 0.995 229 T CA -0.663 61.386 62.100 -0.085 0.000 0.970 229 T CB 1.633 70.399 68.868 -0.170 0.000 0.976 229 T HN 0.215 nan 8.240 nan 0.000 0.441 230 T N 3.467 118.001 114.554 -0.033 0.000 2.795 230 T HA 0.544 4.896 4.350 0.003 0.000 0.282 230 T C -0.712 173.982 174.700 -0.010 0.000 0.980 230 T CA -0.576 61.512 62.100 -0.020 0.000 1.012 230 T CB 0.872 69.735 68.868 -0.009 0.000 0.936 230 T HN 0.242 nan 8.240 nan 0.000 0.457 231 L N 4.022 125.239 121.223 -0.010 0.000 2.298 231 L HA 0.479 4.821 4.340 0.003 0.000 0.284 231 L C -0.010 176.861 176.870 0.002 0.000 1.013 231 L CA -0.514 54.326 54.840 -0.001 0.000 0.824 231 L CB 0.755 42.807 42.059 -0.012 0.000 1.221 231 L HN 0.502 nan 8.230 nan 0.000 0.418 232 K N 2.439 122.845 120.400 0.010 0.000 2.187 232 K HA 0.086 4.408 4.320 0.003 0.000 0.247 232 K C 0.941 177.542 176.600 0.002 0.000 1.019 232 K CA -0.042 56.249 56.287 0.007 0.000 0.893 232 K CB 0.493 33.001 32.500 0.013 0.000 1.025 232 K HN 0.594 nan 8.250 nan 0.000 0.500 233 E N 0.346 120.546 120.200 0.001 0.000 2.204 233 E HA -0.173 4.179 4.350 0.003 0.000 0.195 233 E C 1.074 177.671 176.600 -0.005 0.000 0.990 233 E CA 1.645 58.044 56.400 -0.001 0.000 0.821 233 E CB 0.133 29.833 29.700 0.000 0.000 0.750 233 E HN 0.721 nan 8.360 nan 0.000 0.477 234 T N -2.232 112.318 114.554 -0.006 0.000 3.107 234 T HA 0.132 4.484 4.350 0.003 0.000 0.249 234 T C 0.481 175.168 174.700 -0.021 0.000 1.096 234 T CA -0.161 61.932 62.100 -0.012 0.000 1.012 234 T CB 0.152 69.014 68.868 -0.011 0.000 0.977 234 T HN -0.013 nan 8.240 nan 0.000 0.527 235 E N 1.171 121.360 120.200 -0.018 0.000 2.250 235 E HA 0.539 4.891 4.350 0.003 0.000 0.269 235 E C -0.367 176.206 176.600 -0.046 0.000 1.018 235 E CA -0.916 55.469 56.400 -0.025 0.000 0.873 235 E CB 1.436 31.137 29.700 0.003 0.000 1.134 235 E HN 0.254 nan 8.360 nan 0.000 0.403 236 K N 1.964 122.318 120.400 -0.077 0.000 2.444 236 K HA 0.623 4.945 4.320 0.003 0.000 0.252 236 K C -1.602 174.920 176.600 -0.129 0.000 0.993 236 K CA -0.673 55.541 56.287 -0.123 0.000 0.847 236 K CB 1.928 34.304 32.500 -0.208 0.000 1.340 236 K HN 0.593 nan 8.250 nan 0.000 0.446 237 I N 0.657 121.138 120.570 -0.147 0.000 2.802 237 I HA 0.296 4.468 4.170 0.003 0.000 0.298 237 I C -1.345 174.664 176.117 -0.180 0.000 1.176 237 I CA -0.427 60.786 61.300 -0.145 0.000 1.025 237 I CB 2.712 40.679 38.000 -0.055 0.000 1.243 237 I HN 0.648 nan 8.210 nan 0.000 0.424 238 T N 5.406 119.796 114.554 -0.275 0.000 2.794 238 T HA 0.540 4.892 4.350 0.003 0.000 0.280 238 T C -0.846 173.744 174.700 -0.184 0.000 0.987 238 T CA -0.392 61.570 62.100 -0.230 0.000 0.993 238 T CB 1.506 69.994 68.868 -0.632 0.000 0.939 238 T HN 0.249 nan 8.240 nan 0.000 0.449 239 V N 2.939 122.821 119.914 -0.053 0.000 2.384 239 V HA 0.422 4.544 4.120 0.003 0.000 0.287 239 V C -0.050 176.025 176.094 -0.031 0.000 1.020 239 V CA -0.848 61.418 62.300 -0.057 0.000 0.850 239 V CB 1.100 32.921 31.823 -0.004 0.000 0.987 239 V HN 1.019 nan 8.190 nan 0.000 0.436 240 C N 3.725 122.920 119.300 -0.175 0.000 2.435 240 C HA 0.884 5.346 4.460 0.003 0.000 0.333 240 C C 1.213 176.203 174.990 -0.000 0.000 1.202 240 C CA -0.296 58.653 59.018 -0.115 0.000 1.830 240 C CB 1.140 28.583 27.740 -0.496 0.000 2.326 240 C HN 1.065 nan 8.230 nan 0.000 0.507 241 G N 0.906 109.750 108.800 0.072 0.000 2.695 241 G HA2 0.432 4.394 3.960 0.003 0.000 0.213 241 G HA3 0.432 4.394 3.960 0.003 0.000 0.213 241 G C -0.883 174.012 174.900 -0.009 0.000 1.406 241 G CA -0.283 44.852 45.100 0.057 0.000 1.049 241 G HN 0.739 nan 8.290 nan 0.000 0.573 242 D N -0.258 120.043 120.400 -0.166 0.000 2.506 242 D HA 0.257 4.899 4.640 0.003 0.000 0.234 242 D C 1.359 177.469 176.300 -0.317 0.000 1.143 242 D CA 0.966 54.776 54.000 -0.317 0.000 0.871 242 D CB 1.178 41.750 40.800 -0.380 0.000 1.190 242 D HN 0.399 nan 8.370 nan 0.000 0.459 243 T N -2.490 111.957 114.554 -0.177 0.000 2.964 243 T HA -0.022 4.330 4.350 0.003 0.000 0.250 243 T C 0.486 175.237 174.700 0.086 0.000 0.982 243 T CA -0.250 61.855 62.100 0.009 0.000 0.959 243 T CB -0.043 68.908 68.868 0.138 0.000 1.141 243 T HN 0.489 nan 8.240 nan 0.000 0.494 244 H N 2.021 121.105 119.070 0.023 0.000 2.527 244 H HA -0.159 4.398 4.556 0.003 0.000 0.321 244 H C 1.555 176.933 175.328 0.083 0.000 1.092 244 H CA 1.054 57.121 56.048 0.032 0.000 1.118 244 H CB -1.849 27.992 29.762 0.132 0.000 1.536 244 H HN 0.964 nan 8.280 nan 0.000 0.407 245 G N 0.726 109.631 108.800 0.175 0.000 2.166 245 G HA2 -0.360 3.602 3.960 0.003 0.000 0.260 245 G HA3 -0.360 3.602 3.960 0.003 0.000 0.260 245 G C 0.445 175.542 174.900 0.328 0.000 0.986 245 G CA 0.598 45.824 45.100 0.210 0.000 0.683 245 G HN 0.613 nan 8.290 nan 0.000 0.527 246 Q N -0.485 119.495 119.800 0.299 0.000 3.027 246 Q HA 0.424 4.766 4.340 0.003 0.000 0.260 246 Q C 1.213 177.380 176.000 0.278 0.000 1.379 246 Q CA -0.752 55.254 55.803 0.339 0.000 1.038 246 Q CB -0.064 28.846 28.738 0.286 0.000 1.578 246 Q HN 0.467 nan 8.270 nan 0.000 0.571 247 F N 0.619 120.654 119.950 0.142 0.000 2.161 247 F HA -0.266 4.263 4.527 0.003 0.000 0.300 247 F C 0.905 176.556 175.800 -0.248 0.000 1.089 247 F CA 1.655 59.585 58.000 -0.117 0.000 1.282 247 F CB 0.127 38.958 39.000 -0.282 0.000 1.010 247 F HN 0.402 nan 8.300 nan 0.000 0.485 248 Y N 0.339 120.537 120.300 -0.170 0.000 2.373 248 Y HA -0.156 4.396 4.550 0.003 0.000 0.293 248 Y C 2.336 178.152 175.900 -0.139 0.000 1.129 248 Y CA 1.324 59.295 58.100 -0.215 0.000 1.226 248 Y CB -0.714 37.706 38.460 -0.067 0.000 1.000 248 Y HN 0.078 nan 8.280 nan 0.000 0.549 249 D N -0.232 120.226 120.400 0.096 0.000 2.149 249 D HA -0.121 4.521 4.640 0.003 0.000 0.201 249 D C 2.161 178.430 176.300 -0.053 0.000 0.972 249 D CA 0.715 54.791 54.000 0.127 0.000 0.835 249 D CB -0.327 40.640 40.800 0.279 0.000 0.966 249 D HN 0.272 nan 8.370 nan 0.000 0.476 250 L N 1.063 122.173 121.223 -0.188 0.000 2.012 250 L HA -0.134 4.208 4.340 0.003 0.000 0.210 250 L C 2.199 178.695 176.870 -0.623 0.000 1.073 250 L CA 1.397 55.995 54.840 -0.403 0.000 0.748 250 L CB -0.587 41.245 42.059 -0.377 0.000 0.891 250 L HN -0.022 nan 8.230 nan 0.000 0.431 251 L N -0.414 120.467 121.223 -0.570 0.000 2.083 251 L HA -0.240 4.102 4.340 0.003 0.000 0.209 251 L C 2.388 179.139 176.870 -0.198 0.000 1.083 251 L CA 1.615 56.237 54.840 -0.363 0.000 0.752 251 L CB -0.828 40.981 42.059 -0.416 0.000 0.899 251 L HN 0.440 nan 8.230 nan 0.000 0.433 252 N N 0.798 119.392 118.700 -0.178 0.000 2.104 252 N HA -0.189 4.553 4.740 0.003 0.000 0.190 252 N C 1.770 177.148 175.510 -0.219 0.000 1.024 252 N CA 1.347 54.331 53.050 -0.111 0.000 0.853 252 N CB -0.140 38.339 38.487 -0.013 0.000 1.008 252 N HN 0.225 nan 8.380 nan 0.000 0.424 253 I N -0.458 119.871 120.570 -0.402 0.000 2.151 253 I HA -0.301 3.871 4.170 0.003 0.000 0.243 253 I C 1.461 177.448 176.117 -0.216 0.000 1.080 253 I CA 1.050 62.055 61.300 -0.491 0.000 1.339 253 I CB -0.427 37.251 38.000 -0.536 0.000 1.039 253 I HN 0.087 nan 8.210 nan 0.000 0.409 254 F N 1.116 120.986 119.950 -0.134 0.000 2.234 254 F HA -0.143 4.386 4.527 0.003 0.000 0.299 254 F C 2.498 178.258 175.800 -0.067 0.000 1.087 254 F CA 1.027 58.968 58.000 -0.098 0.000 1.340 254 F CB -0.984 37.942 39.000 -0.123 0.000 1.031 254 F HN 0.142 nan 8.300 nan 0.000 0.500 255 E N 0.087 120.348 120.200 0.102 0.000 2.107 255 E HA -0.137 4.215 4.350 0.003 0.000 0.191 255 E C 2.290 178.914 176.600 0.039 0.000 0.982 255 E CA 0.888 57.324 56.400 0.060 0.000 0.809 255 E CB -0.273 29.450 29.700 0.038 0.000 0.756 255 E HN 0.350 nan 8.360 nan 0.000 0.459 256 L N 0.401 121.631 121.223 0.011 0.000 2.109 256 L HA -0.091 4.251 4.340 0.003 0.000 0.207 256 L C 2.008 178.899 176.870 0.035 0.000 1.086 256 L CA 0.876 55.735 54.840 0.031 0.000 0.760 256 L CB -0.033 42.056 42.059 0.050 0.000 0.910 256 L HN 0.094 nan 8.230 nan 0.000 0.437 257 N N -0.589 118.109 118.700 -0.003 0.000 2.184 257 N HA 0.193 4.935 4.740 0.003 0.000 0.206 257 N C 0.108 175.645 175.510 0.046 0.000 1.151 257 N CA 0.671 53.708 53.050 -0.022 0.000 0.878 257 N CB 0.944 39.252 38.487 -0.297 0.000 1.014 257 N HN 0.235 nan 8.380 nan 0.000 0.512 258 G N 0.427 109.276 108.800 0.082 0.000 2.719 258 G HA2 -0.164 3.798 3.960 0.003 0.000 0.686 258 G HA3 -0.164 3.798 3.960 0.003 0.000 0.686 258 G C -0.746 174.197 174.900 0.073 0.000 1.201 258 G CA -0.543 44.592 45.100 0.059 0.000 0.768 258 G HN 0.198 nan 8.290 nan 0.000 0.629 259 L N 2.215 123.391 121.223 -0.079 0.000 2.483 259 L HA 0.238 4.580 4.340 0.003 0.000 0.275 259 L C -1.357 175.316 176.870 -0.328 0.000 1.220 259 L CA -1.277 53.345 54.840 -0.364 0.000 0.833 259 L CB 0.289 42.179 42.059 -0.281 0.000 1.102 259 L HN 0.395 nan 8.230 nan 0.000 0.490 260 P HA 0.062 nan 4.420 nan 0.000 0.268 260 P C -0.739 176.219 177.300 -0.571 0.000 1.208 260 P CA -0.004 62.869 63.100 -0.379 0.000 0.777 260 P CB 0.942 32.240 31.700 -0.670 0.000 0.875 261 S N 0.025 115.340 115.700 -0.642 0.000 2.655 261 S HA 0.252 4.724 4.470 0.003 0.000 0.266 261 S C 0.440 174.597 174.600 -0.738 0.000 1.149 261 S CA -0.713 56.851 58.200 -1.060 0.000 0.818 261 S CB 0.468 63.357 63.200 -0.518 0.000 1.130 261 S HN 0.191 nan 8.310 nan 0.000 0.476 262 E N 0.974 120.766 120.200 -0.681 0.000 2.333 262 E HA 0.020 4.372 4.350 0.003 0.000 0.198 262 E C 1.507 177.774 176.600 -0.554 0.000 1.007 262 E CA 1.623 57.515 56.400 -0.847 0.000 0.845 262 E CB -0.321 29.015 29.700 -0.607 0.000 0.766 262 E HN 0.793 nan 8.360 nan 0.000 0.507 263 T N -3.260 111.098 114.554 -0.327 0.000 3.044 263 T HA 0.118 4.470 4.350 0.003 0.000 0.260 263 T C 0.552 175.150 174.700 -0.169 0.000 1.019 263 T CA -0.431 61.551 62.100 -0.197 0.000 0.921 263 T CB -0.021 68.760 68.868 -0.147 0.000 1.053 263 T HN 0.005 nan 8.240 nan 0.000 0.533 264 N N 2.356 120.944 118.700 -0.187 0.000 2.733 264 N HA 0.261 5.003 4.740 0.003 0.000 0.271 264 N C -3.128 172.330 175.510 -0.086 0.000 1.720 264 N CA -1.451 51.503 53.050 -0.161 0.000 0.803 264 N CB 1.653 40.062 38.487 -0.130 0.000 1.208 264 N HN 0.181 nan 8.380 nan 0.000 0.498 265 P HA 0.203 nan 4.420 nan 0.000 0.276 265 P C -1.317 175.992 177.300 0.017 0.000 1.244 265 P CA 0.120 63.289 63.100 0.116 0.000 0.801 265 P CB 1.000 32.820 31.700 0.201 0.000 1.006 266 Y N -0.148 120.175 120.300 0.038 0.000 2.545 266 Y HA 0.540 5.092 4.550 0.004 0.000 0.348 266 Y C 0.294 176.117 175.900 -0.129 0.000 1.002 266 Y CA -0.685 57.356 58.100 -0.097 0.000 1.039 266 Y CB 1.977 40.381 38.460 -0.094 0.000 1.271 266 Y HN 0.121 nan 8.280 nan 0.000 0.467 267 I N 3.051 123.614 120.570 -0.013 0.000 2.436 267 I HA 0.320 4.492 4.170 0.003 0.000 0.289 267 I C -1.434 174.612 176.117 -0.117 0.000 1.010 267 I CA -0.556 60.756 61.300 0.020 0.000 1.098 267 I CB 1.299 39.319 38.000 0.033 0.000 1.266 267 I HN 0.368 nan 8.210 nan 0.000 0.434 268 F N 4.274 124.258 119.950 0.056 0.000 2.388 268 F HA 0.297 4.826 4.527 0.004 0.000 0.358 268 F C 0.806 176.779 175.800 0.288 0.000 1.122 268 F CA -0.565 57.550 58.000 0.192 0.000 1.056 268 F CB 0.932 40.060 39.000 0.215 0.000 1.155 268 F HN 0.386 nan 8.300 nan 0.000 0.461 269 N N 3.086 121.957 118.700 0.285 0.000 3.250 269 N HA 0.367 5.109 4.740 0.003 0.000 0.307 269 N C 0.205 175.774 175.510 0.100 0.000 1.355 269 N CA 0.612 53.769 53.050 0.179 0.000 1.192 269 N CB -0.258 38.301 38.487 0.120 0.000 1.478 269 N HN 0.876 nan 8.380 nan 0.000 0.543 270 G N 1.082 109.773 108.800 -0.182 0.000 2.829 270 G HA2 -0.203 3.759 3.960 0.003 0.000 0.628 270 G HA3 -0.203 3.759 3.960 0.003 0.000 0.628 270 G C -0.712 173.499 174.900 -1.149 0.000 1.412 270 G CA -0.357 44.190 45.100 -0.922 0.000 0.864 270 G HN 0.485 nan 8.290 nan 0.000 0.544 271 D N -1.360 118.255 120.400 -1.308 0.000 2.746 271 D HA -0.150 4.492 4.640 0.003 0.000 0.241 271 D C 0.966 176.712 176.300 -0.923 0.000 1.140 271 D CA 1.613 55.006 54.000 -1.011 0.000 0.707 271 D CB -1.179 39.135 40.800 -0.811 0.000 1.034 271 D HN 0.603 nan 8.370 nan 0.000 0.423 272 F N -0.988 118.699 119.950 -0.439 0.000 2.416 272 F HA 0.087 4.616 4.527 0.003 0.000 0.296 272 F C 1.782 177.393 175.800 -0.316 0.000 1.099 272 F CA 0.293 58.090 58.000 -0.340 0.000 1.427 272 F CB -0.253 38.544 39.000 -0.339 0.000 1.079 272 F HN 0.160 nan 8.300 nan 0.000 0.536 273 V N -3.718 116.054 119.914 -0.237 0.000 3.181 273 V HA 0.644 4.766 4.120 0.003 0.000 0.314 273 V C -0.731 175.367 176.094 0.007 0.000 1.173 273 V CA -1.304 60.875 62.300 -0.202 0.000 1.052 273 V CB 1.640 33.064 31.823 -0.664 0.000 1.123 273 V HN 0.101 nan 8.190 nan 0.000 0.454 274 D N 0.203 120.680 120.400 0.129 0.000 10.806 274 D HA -0.086 4.556 4.640 0.003 0.000 0.351 274 D C 0.833 177.194 176.300 0.101 0.000 3.130 274 D CA 0.782 54.898 54.000 0.195 0.000 2.646 274 D CB -0.131 40.804 40.800 0.225 0.000 1.204 274 D HN 1.031 nan 8.370 nan 0.000 0.941 275 R N -1.663 118.873 120.500 0.059 0.000 1.242 275 R HA -0.193 4.149 4.340 0.003 0.000 0.031 275 R C 1.092 177.376 176.300 -0.028 0.000 0.958 275 R CA 2.192 58.255 56.100 -0.063 0.000 1.982 275 R CB -2.032 28.072 30.300 -0.326 0.000 0.179 275 R HN 0.735 nan 8.270 nan 0.000 0.729 276 G N 0.184 109.004 108.800 0.033 0.000 2.503 276 G HA2 0.346 4.308 3.960 0.003 0.000 0.257 276 G HA3 0.346 4.308 3.960 0.003 0.000 0.257 276 G C 0.390 175.292 174.900 0.004 0.000 1.214 276 G CA 0.261 45.386 45.100 0.041 0.000 0.839 276 G HN 0.254 nan 8.290 nan 0.000 0.559 277 S N 0.172 115.753 115.700 -0.198 0.000 2.582 277 S HA 0.196 4.668 4.470 0.003 0.000 0.234 277 S C -0.215 174.047 174.600 -0.564 0.000 0.961 277 S CA -0.194 57.833 58.200 -0.288 0.000 0.953 277 S CB -0.133 62.836 63.200 -0.386 0.000 0.800 277 S HN 0.493 nan 8.310 nan 0.000 0.471 278 F N 0.403 120.426 119.950 0.122 0.000 2.879 278 F HA 0.394 4.922 4.527 0.003 0.000 0.354 278 F C 1.475 177.284 175.800 0.015 0.000 1.291 278 F CA -0.509 57.522 58.000 0.052 0.000 1.238 278 F CB -0.116 38.964 39.000 0.133 0.000 1.005 278 F HN -0.044 nan 8.300 nan 0.000 0.508 279 S N -0.108 115.668 115.700 0.127 0.000 2.383 279 S HA -0.116 4.356 4.470 0.003 0.000 0.227 279 S C 2.281 176.943 174.600 0.103 0.000 1.026 279 S CA 1.104 59.376 58.200 0.121 0.000 0.981 279 S CB -0.084 63.238 63.200 0.203 0.000 0.818 279 S HN 0.313 nan 8.310 nan 0.000 0.472 280 V N 1.689 121.667 119.914 0.106 0.000 2.343 280 V HA -0.168 3.954 4.120 0.003 0.000 0.247 280 V C 2.291 178.337 176.094 -0.080 0.000 1.051 280 V CA 1.775 64.136 62.300 0.101 0.000 1.036 280 V CB -0.676 31.176 31.823 0.048 0.000 0.654 280 V HN 0.377 nan 8.190 nan 0.000 0.451 281 E N -0.168 119.811 120.200 -0.368 0.000 2.072 281 E HA -0.132 4.220 4.350 0.003 0.000 0.191 281 E C 2.140 178.599 176.600 -0.236 0.000 0.985 281 E CA 1.059 56.936 56.400 -0.872 0.000 0.801 281 E CB -0.478 28.321 29.700 -1.502 0.000 0.750 281 E HN 0.394 nan 8.360 nan 0.000 0.452 282 V N 0.735 120.664 119.914 0.025 0.000 2.261 282 V HA -0.231 3.891 4.120 0.003 0.000 0.246 282 V C 2.170 178.263 176.094 -0.003 0.000 1.047 282 V CA 1.603 63.991 62.300 0.147 0.000 1.015 282 V CB -0.342 31.548 31.823 0.112 0.000 0.642 282 V HN 0.238 nan 8.190 nan 0.000 0.446 283 I N -0.772 119.748 120.570 -0.083 0.000 2.353 283 I HA -0.139 4.033 4.170 0.003 0.000 0.248 283 I C 2.005 178.006 176.117 -0.193 0.000 1.119 283 I CA 1.519 62.653 61.300 -0.278 0.000 1.417 283 I CB -0.201 37.621 38.000 -0.296 0.000 1.078 283 I HN 0.162 nan 8.210 nan 0.000 0.421 284 L N -0.706 120.601 121.223 0.141 0.000 2.156 284 L HA -0.148 4.194 4.340 0.003 0.000 0.208 284 L C 2.294 179.318 176.870 0.257 0.000 1.095 284 L CA 1.303 56.332 54.840 0.314 0.000 0.770 284 L CB -0.830 41.515 42.059 0.476 0.000 0.914 284 L HN 0.183 nan 8.230 nan 0.000 0.439 285 T N 0.259 114.965 114.554 0.254 0.000 2.737 285 T HA -0.128 4.224 4.350 0.003 0.000 0.265 285 T C 1.964 176.748 174.700 0.139 0.000 1.038 285 T CA 1.128 63.354 62.100 0.211 0.000 1.144 285 T CB -0.181 68.939 68.868 0.420 0.000 0.866 285 T HN 0.180 nan 8.240 nan 0.000 0.434 286 L N -0.167 121.107 121.223 0.085 0.000 2.046 286 L HA -0.058 4.284 4.340 0.003 0.000 0.208 286 L C 2.434 179.452 176.870 0.246 0.000 1.077 286 L CA 1.228 56.132 54.840 0.107 0.000 0.747 286 L CB -0.624 41.283 42.059 -0.253 0.000 0.896 286 L HN 0.188 nan 8.230 nan 0.000 0.432 287 F N 0.633 120.637 119.950 0.090 0.000 2.171 287 F HA -0.076 4.453 4.527 0.003 0.000 0.300 287 F C 2.522 178.325 175.800 0.004 0.000 1.090 287 F CA 0.934 58.983 58.000 0.082 0.000 1.293 287 F CB -1.638 37.429 39.000 0.111 0.000 1.013 287 F HN 0.018 nan 8.300 nan 0.000 0.486 288 G N -0.577 108.310 108.800 0.145 0.000 2.446 288 G HA2 -0.283 3.679 3.960 0.003 0.000 0.217 288 G HA3 -0.283 3.679 3.960 0.003 0.000 0.217 288 G C 1.635 176.396 174.900 -0.232 0.000 1.168 288 G CA 0.673 45.734 45.100 -0.065 0.000 0.771 288 G HN 0.244 nan 8.290 nan 0.000 0.551 289 F N 0.901 120.691 119.950 -0.266 0.000 2.234 289 F HA 0.118 4.647 4.527 0.003 0.000 0.299 289 F C 2.563 178.125 175.800 -0.397 0.000 1.087 289 F CA 0.980 58.624 58.000 -0.594 0.000 1.340 289 F CB -0.077 38.078 39.000 -1.408 0.000 1.031 289 F HN -0.011 nan 8.300 nan 0.000 0.500 290 K N 0.809 121.275 120.400 0.110 0.000 2.057 290 K HA -0.120 4.202 4.320 0.003 0.000 0.207 290 K C 2.103 178.772 176.600 0.116 0.000 1.049 290 K CA 1.238 57.711 56.287 0.310 0.000 0.931 290 K CB -0.727 32.000 32.500 0.379 0.000 0.714 290 K HN 0.293 nan 8.250 nan 0.000 0.440 291 L N 0.382 121.612 121.223 0.013 0.000 2.093 291 L HA -0.186 4.156 4.340 0.003 0.000 0.208 291 L C 2.437 179.233 176.870 -0.123 0.000 1.085 291 L CA 0.486 55.285 54.840 -0.069 0.000 0.755 291 L CB -0.348 41.641 42.059 -0.117 0.000 0.904 291 L HN 0.117 nan 8.230 nan 0.000 0.435 292 L N -1.125 119.974 121.223 -0.206 0.000 2.131 292 L HA -0.102 4.240 4.340 0.003 0.000 0.206 292 L C 0.230 176.807 176.870 -0.489 0.000 1.087 292 L CA 1.648 56.230 54.840 -0.431 0.000 0.767 292 L CB -0.091 41.585 42.059 -0.640 0.000 0.917 292 L HN 0.112 nan 8.230 nan 0.000 0.441 293 Y N -0.174 120.178 120.300 0.086 0.000 2.562 293 Y HA 0.382 4.934 4.550 0.003 0.000 0.363 293 Y C -1.726 174.267 175.900 0.155 0.000 0.991 293 Y CA -2.705 55.482 58.100 0.145 0.000 1.121 293 Y CB -0.131 38.436 38.460 0.180 0.000 1.159 293 Y HN 0.091 nan 8.280 nan 0.000 0.651 294 P HA -0.120 nan 4.420 nan 0.000 0.220 294 P C 0.390 177.730 177.300 0.066 0.000 1.148 294 P CA 1.516 64.687 63.100 0.119 0.000 0.803 294 P CB 0.590 32.329 31.700 0.065 0.000 0.782 295 D N -1.959 118.482 120.400 0.068 0.000 2.339 295 D HA 0.006 4.648 4.640 0.003 0.000 0.217 295 D C 0.758 176.810 176.300 -0.413 0.000 1.050 295 D CA 0.639 54.571 54.000 -0.113 0.000 0.856 295 D CB -0.244 40.466 40.800 -0.149 0.000 0.922 295 D HN 0.398 nan 8.370 nan 0.000 0.518 296 H N -1.783 117.282 119.070 -0.008 0.000 3.398 296 H HA 0.263 4.821 4.556 0.003 0.000 0.260 296 H C -0.901 174.407 175.328 -0.034 0.000 1.189 296 H CA -0.271 55.778 56.048 0.001 0.000 1.145 296 H CB 0.741 30.538 29.762 0.058 0.000 1.599 296 H HN -0.102 nan 8.280 nan 0.000 0.615 297 F N 1.617 121.396 119.950 -0.284 0.000 2.612 297 F HA 0.377 4.906 4.527 0.004 0.000 0.332 297 F C -1.130 174.555 175.800 -0.191 0.000 1.167 297 F CA -0.657 57.306 58.000 -0.063 0.000 0.970 297 F CB 0.730 39.838 39.000 0.180 0.000 1.234 297 F HN 0.053 nan 8.300 nan 0.000 0.453 298 H N 5.633 124.660 119.070 -0.073 0.000 2.489 298 H HA 0.672 5.230 4.556 0.003 0.000 0.343 298 H C -1.015 174.346 175.328 0.055 0.000 1.086 298 H CA -0.761 55.317 56.048 0.050 0.000 1.198 298 H CB 1.935 31.725 29.762 0.047 0.000 1.490 298 H HN 0.464 nan 8.280 nan 0.000 0.504 299 L N 4.387 125.781 121.223 0.285 0.000 2.356 299 L HA 0.444 4.786 4.340 0.003 0.000 0.277 299 L C -0.896 176.202 176.870 0.380 0.000 0.996 299 L CA -0.564 54.479 54.840 0.337 0.000 0.822 299 L CB 1.518 43.740 42.059 0.271 0.000 1.256 299 L HN 0.373 nan 8.230 nan 0.000 0.413 300 L N 2.824 124.290 121.223 0.404 0.000 2.334 300 L HA 0.566 4.908 4.340 0.003 0.000 0.273 300 L C 0.186 177.164 176.870 0.179 0.000 1.013 300 L CA -0.726 54.266 54.840 0.252 0.000 0.816 300 L CB 2.074 44.228 42.059 0.159 0.000 1.278 300 L HN 0.581 nan 8.230 nan 0.000 0.431 301 R N 0.444 120.993 120.500 0.082 0.000 2.543 301 R HA 0.419 4.761 4.340 0.003 0.000 0.277 301 R C -0.004 176.123 176.300 -0.288 0.000 1.074 301 R CA 0.085 56.138 56.100 -0.078 0.000 1.076 301 R CB 0.954 31.245 30.300 -0.015 0.000 0.993 301 R HN 0.846 nan 8.270 nan 0.000 0.459 302 G N 1.116 109.560 108.800 -0.593 0.000 2.597 302 G HA2 0.045 4.007 3.960 0.003 0.000 0.317 302 G HA3 0.045 4.007 3.960 0.003 0.000 0.317 302 G C 0.353 174.849 174.900 -0.673 0.000 1.230 302 G CA -0.706 43.821 45.100 -0.956 0.000 0.996 302 G HN 0.815 nan 8.290 nan 0.000 0.490 303 N N -0.792 117.460 118.700 -0.745 0.000 2.443 303 N HA -0.149 4.593 4.740 0.003 0.000 0.184 303 N C 0.990 176.225 175.510 -0.457 0.000 1.037 303 N CA 1.057 53.703 53.050 -0.673 0.000 0.896 303 N CB -0.262 37.355 38.487 -1.451 0.000 0.959 303 N HN 0.606 nan 8.380 nan 0.000 0.442 304 H N 0.038 118.877 119.070 -0.386 0.000 2.548 304 H HA 0.145 4.703 4.556 0.003 0.000 0.265 304 H C 0.060 175.256 175.328 -0.220 0.000 0.969 304 H CA 0.284 56.216 56.048 -0.194 0.000 1.155 304 H CB 0.470 30.149 29.762 -0.138 0.000 1.394 304 H HN 0.282 nan 8.280 nan 0.000 0.570 305 E N 1.445 121.456 120.200 -0.314 0.000 2.392 305 E HA 0.061 4.413 4.350 0.003 0.000 0.307 305 E C -0.062 176.558 176.600 0.033 0.000 1.505 305 E CA -0.211 55.908 56.400 -0.468 0.000 1.716 305 E CB 0.128 29.350 29.700 -0.797 0.000 1.450 305 E HN 0.351 nan 8.360 nan 0.000 0.484 306 T N -3.869 110.808 114.554 0.206 0.000 2.868 306 T HA 0.227 4.579 4.350 0.003 0.000 0.306 306 T C 0.520 175.437 174.700 0.361 0.000 1.224 306 T CA -0.944 61.319 62.100 0.272 0.000 1.012 306 T CB 1.804 70.786 68.868 0.189 0.000 1.221 306 T HN -0.092 nan 8.240 nan 0.000 0.499 307 D N 0.972 121.572 120.400 0.333 0.000 2.097 307 D HA -0.159 4.483 4.640 0.003 0.000 0.197 307 D C 1.920 178.406 176.300 0.308 0.000 0.984 307 D CA 1.967 56.195 54.000 0.380 0.000 0.826 307 D CB -0.055 40.926 40.800 0.302 0.000 0.973 307 D HN 0.638 nan 8.370 nan 0.000 0.460 308 N N 0.264 119.107 118.700 0.238 0.000 2.166 308 N HA -0.184 4.558 4.740 0.003 0.000 0.186 308 N C 1.679 177.326 175.510 0.229 0.000 1.019 308 N CA 1.019 54.187 53.050 0.196 0.000 0.856 308 N CB -0.482 38.103 38.487 0.164 0.000 0.993 308 N HN 0.235 nan 8.380 nan 0.000 0.426 309 M N 1.425 121.192 119.600 0.279 0.000 2.099 309 M HA -0.012 4.470 4.480 0.003 0.000 0.262 309 M C 1.626 178.192 176.300 0.442 0.000 1.067 309 M CA 1.007 56.524 55.300 0.362 0.000 1.124 309 M CB -1.542 31.129 32.600 0.118 0.000 1.353 309 M HN 0.280 nan 8.290 nan 0.000 0.410 310 N N -0.024 118.926 118.700 0.417 0.000 2.223 310 N HA -0.188 4.554 4.740 0.003 0.000 0.185 310 N C 1.703 177.345 175.510 0.219 0.000 1.016 310 N CA 0.891 54.207 53.050 0.445 0.000 0.863 310 N CB -0.092 38.785 38.487 0.652 0.000 0.983 310 N HN 0.512 nan 8.380 nan 0.000 0.429 311 Q N 0.283 120.172 119.800 0.149 0.000 2.167 311 Q HA -0.050 4.292 4.340 0.003 0.000 0.202 311 Q C 1.707 177.701 176.000 -0.011 0.000 0.970 311 Q CA 0.927 56.740 55.803 0.018 0.000 0.855 311 Q CB 0.146 28.909 28.738 0.041 0.000 0.911 311 Q HN 0.499 nan 8.270 nan 0.000 0.438 312 I N -1.818 118.742 120.570 -0.016 0.000 2.810 312 I HA -0.113 4.059 4.170 0.003 0.000 0.262 312 I C 0.790 176.757 176.117 -0.252 0.000 1.131 312 I CA 0.577 61.738 61.300 -0.232 0.000 1.453 312 I CB 0.326 38.002 38.000 -0.540 0.000 1.161 312 I HN 0.102 nan 8.210 nan 0.000 0.444 313 Y N 0.509 120.906 120.300 0.161 0.000 2.524 313 Y HA 0.370 4.922 4.550 0.003 0.000 0.266 313 Y C 1.515 177.505 175.900 0.149 0.000 1.180 313 Y CA 0.310 58.512 58.100 0.169 0.000 1.244 313 Y CB 0.694 39.324 38.460 0.282 0.000 1.125 313 Y HN 0.226 nan 8.280 nan 0.000 0.524 314 G N -0.894 108.048 108.800 0.236 0.000 2.541 314 G HA2 -0.319 3.643 3.960 0.003 0.000 0.201 314 G HA3 -0.319 3.643 3.960 0.003 0.000 0.201 314 G C 0.994 176.013 174.900 0.200 0.000 1.026 314 G CA 0.155 45.379 45.100 0.206 0.000 0.687 314 G HN 0.237 nan 8.290 nan 0.000 0.492 315 F N 2.157 122.165 119.950 0.097 0.000 2.134 315 F HA 0.160 4.689 4.527 0.003 0.000 0.299 315 F C 2.307 178.084 175.800 -0.039 0.000 1.097 315 F CA 2.419 60.449 58.000 0.050 0.000 1.264 315 F CB -0.121 38.979 39.000 0.167 0.000 1.001 315 F HN 0.376 nan 8.300 nan 0.000 0.479 316 E N -0.339 119.739 120.200 -0.203 0.000 2.077 316 E HA -0.151 4.201 4.350 0.003 0.000 0.193 316 E C 2.474 178.825 176.600 -0.415 0.000 0.989 316 E CA 1.143 57.148 56.400 -0.657 0.000 0.800 316 E CB -0.715 28.501 29.700 -0.808 0.000 0.746 316 E HN 0.490 nan 8.360 nan 0.000 0.452 317 G N 0.896 109.572 108.800 -0.207 0.000 2.418 317 G HA2 -0.317 3.645 3.960 0.003 0.000 0.217 317 G HA3 -0.317 3.645 3.960 0.003 0.000 0.217 317 G C 1.436 176.234 174.900 -0.170 0.000 1.158 317 G CA 0.879 45.919 45.100 -0.100 0.000 0.771 317 G HN 0.373 nan 8.290 nan 0.000 0.545 318 E N -0.117 119.889 120.200 -0.324 0.000 2.072 318 E HA -0.082 4.270 4.350 0.003 0.000 0.191 318 E C 2.648 178.936 176.600 -0.521 0.000 0.985 318 E CA 0.912 56.861 56.400 -0.752 0.000 0.801 318 E CB -0.027 29.245 29.700 -0.713 0.000 0.750 318 E HN 0.259 nan 8.360 nan 0.000 0.452 319 V N 1.397 121.032 119.914 -0.466 0.000 2.358 319 V HA -0.237 3.885 4.120 0.003 0.000 0.246 319 V C 2.214 178.260 176.094 -0.080 0.000 1.047 319 V CA 1.866 64.018 62.300 -0.247 0.000 1.035 319 V CB -0.381 31.266 31.823 -0.293 0.000 0.658 319 V HN 0.216 nan 8.190 nan 0.000 0.452 320 K N 0.229 120.551 120.400 -0.129 0.000 2.147 320 K HA -0.093 4.229 4.320 0.003 0.000 0.205 320 K C 2.265 178.834 176.600 -0.052 0.000 1.049 320 K CA 1.396 57.651 56.287 -0.053 0.000 0.936 320 K CB -0.338 32.119 32.500 -0.072 0.000 0.722 320 K HN 0.487 nan 8.250 nan 0.000 0.446 321 A N 1.546 124.303 122.820 -0.105 0.000 1.929 321 A HA -0.133 4.189 4.320 0.003 0.000 0.216 321 A C 1.779 179.289 177.584 -0.122 0.000 1.176 321 A CA 1.343 53.336 52.037 -0.072 0.000 0.628 321 A CB -0.077 18.915 19.000 -0.012 0.000 0.816 321 A HN 0.151 nan 8.150 nan 0.000 0.444 322 K N -2.674 117.589 120.400 -0.229 0.000 2.242 322 K HA 0.166 4.488 4.320 0.003 0.000 0.200 322 K C 0.516 176.813 176.600 -0.505 0.000 1.050 322 K CA 0.678 56.735 56.287 -0.384 0.000 0.981 322 K CB 0.084 32.273 32.500 -0.518 0.000 0.795 322 K HN 0.559 nan 8.250 nan 0.000 0.477 323 Y N -0.098 120.195 120.300 -0.013 0.000 2.443 323 Y HA 0.187 4.739 4.550 0.004 0.000 0.140 323 Y C 0.648 176.552 175.900 0.006 0.000 1.476 323 Y CA -0.464 57.643 58.100 0.012 0.000 1.595 323 Y CB 0.179 38.676 38.460 0.062 0.000 1.111 323 Y HN -0.150 nan 8.280 nan 0.000 0.340 324 T N -2.506 112.189 114.554 0.236 0.000 2.816 324 T HA 0.621 4.973 4.350 0.003 0.000 0.299 324 T C 0.600 175.381 174.700 0.134 0.000 1.230 324 T CA -0.330 61.847 62.100 0.128 0.000 1.007 324 T CB 1.456 70.382 68.868 0.095 0.000 1.289 324 T HN 0.544 nan 8.240 nan 0.000 0.508 325 A N 0.223 123.105 122.820 0.102 0.000 1.948 325 A HA -0.161 4.161 4.320 0.003 0.000 0.220 325 A C 2.296 179.976 177.584 0.161 0.000 1.177 325 A CA 2.386 54.504 52.037 0.135 0.000 0.636 325 A CB -1.228 17.828 19.000 0.093 0.000 0.815 325 A HN 0.955 nan 8.150 nan 0.000 0.449 326 Q N -1.629 118.234 119.800 0.104 0.000 2.084 326 Q HA -0.206 4.136 4.340 0.003 0.000 0.202 326 Q C 2.018 178.059 176.000 0.069 0.000 0.978 326 Q CA 1.982 57.829 55.803 0.074 0.000 0.844 326 Q CB -0.214 28.548 28.738 0.040 0.000 0.898 326 Q HN 0.594 nan 8.270 nan 0.000 0.426 327 M N -0.633 119.019 119.600 0.087 0.000 2.159 327 M HA -0.178 4.304 4.480 0.003 0.000 0.263 327 M C 1.706 178.101 176.300 0.157 0.000 1.063 327 M CA 1.513 56.846 55.300 0.056 0.000 1.110 327 M CB -0.478 32.155 32.600 0.055 0.000 1.374 327 M HN 0.417 nan 8.290 nan 0.000 0.411 328 Y N 0.965 121.347 120.300 0.136 0.000 2.181 328 Y HA -0.213 4.339 4.550 0.003 0.000 0.288 328 Y C 1.949 177.928 175.900 0.132 0.000 1.146 328 Y CA 2.034 60.221 58.100 0.145 0.000 1.164 328 Y CB -0.348 38.121 38.460 0.015 0.000 0.982 328 Y HN 0.295 nan 8.280 nan 0.000 0.515 329 E N 0.249 120.401 120.200 -0.079 0.000 2.085 329 E HA -0.229 4.123 4.350 0.003 0.000 0.194 329 E C 2.202 178.699 176.600 -0.170 0.000 0.994 329 E CA 1.334 57.645 56.400 -0.147 0.000 0.801 329 E CB -0.920 28.784 29.700 0.006 0.000 0.743 329 E HN 0.494 nan 8.360 nan 0.000 0.453 330 L N 0.136 121.282 121.223 -0.127 0.000 2.056 330 L HA -0.094 4.248 4.340 0.003 0.000 0.207 330 L C 2.202 178.935 176.870 -0.229 0.000 1.078 330 L CA 1.437 56.177 54.840 -0.166 0.000 0.749 330 L CB -0.730 41.215 42.059 -0.190 0.000 0.901 330 L HN -0.084 nan 8.230 nan 0.000 0.433 331 F N -0.447 119.341 119.950 -0.270 0.000 2.095 331 F HA -0.256 4.273 4.527 0.003 0.000 0.298 331 F C 3.018 178.409 175.800 -0.681 0.000 1.104 331 F CA 1.891 59.648 58.000 -0.406 0.000 1.232 331 F CB -1.161 37.667 39.000 -0.286 0.000 0.987 331 F HN 0.230 nan 8.300 nan 0.000 0.475 332 S N -0.306 115.151 115.700 -0.406 0.000 2.370 332 S HA -0.229 4.243 4.470 0.003 0.000 0.226 332 S C 1.986 176.546 174.600 -0.066 0.000 1.033 332 S CA 1.796 59.840 58.200 -0.260 0.000 1.011 332 S CB -0.359 62.662 63.200 -0.299 0.000 0.852 332 S HN 0.504 nan 8.310 nan 0.000 0.457 333 E N -0.012 120.144 120.200 -0.074 0.000 2.110 333 E HA -0.094 4.258 4.350 0.003 0.000 0.193 333 E C 2.143 178.807 176.600 0.107 0.000 0.988 333 E CA 1.418 57.827 56.400 0.015 0.000 0.804 333 E CB -0.187 29.522 29.700 0.016 0.000 0.745 333 E HN 0.414 nan 8.360 nan 0.000 0.458 334 V N 0.907 120.856 119.914 0.057 0.000 2.358 334 V HA -0.225 3.897 4.120 0.003 0.000 0.246 334 V C 1.960 178.275 176.094 0.367 0.000 1.047 334 V CA 1.414 63.801 62.300 0.145 0.000 1.035 334 V CB -0.518 31.285 31.823 -0.032 0.000 0.658 334 V HN 0.196 nan 8.190 nan 0.000 0.452 335 F N 0.935 121.054 119.950 0.281 0.000 2.202 335 F HA -0.142 4.387 4.527 0.003 0.000 0.301 335 F C 2.451 178.345 175.800 0.157 0.000 1.082 335 F CA 1.055 59.222 58.000 0.278 0.000 1.313 335 F CB -1.065 38.086 39.000 0.253 0.000 1.024 335 F HN 0.312 nan 8.300 nan 0.000 0.495 336 E N -1.830 118.510 120.200 0.233 0.000 2.267 336 E HA -0.242 4.110 4.350 0.003 0.000 0.197 336 E C 1.643 178.138 176.600 -0.175 0.000 0.998 336 E CA 1.199 57.574 56.400 -0.042 0.000 0.830 336 E CB -0.379 29.191 29.700 -0.216 0.000 0.751 336 E HN 0.532 nan 8.360 nan 0.000 0.491 337 W N 0.695 122.081 121.300 0.143 0.000 3.290 337 W HA 0.201 4.863 4.660 0.003 0.000 0.287 337 W C 0.145 176.743 176.519 0.132 0.000 1.288 337 W CA -0.703 56.705 57.345 0.106 0.000 1.725 337 W CB 0.306 29.799 29.460 0.056 0.000 1.103 337 W HN -0.112 nan 8.180 nan 0.000 0.670 338 L N 2.990 124.426 121.223 0.354 0.000 2.499 338 L HA 0.061 4.403 4.340 0.003 0.000 0.273 338 L C -1.715 175.298 176.870 0.238 0.000 1.195 338 L CA -1.663 53.365 54.840 0.313 0.000 0.882 338 L CB -0.043 42.209 42.059 0.323 0.000 1.133 338 L HN -0.403 nan 8.230 nan 0.000 0.483 339 P HA 0.022 nan 4.420 nan 0.000 0.271 339 P C 0.399 177.782 177.300 0.139 0.000 1.233 339 P CA -0.107 63.099 63.100 0.176 0.000 0.789 339 P CB 0.594 32.394 31.700 0.167 0.000 0.951 340 L N -0.392 120.898 121.223 0.111 0.000 2.513 340 L HA 0.414 4.756 4.340 0.003 0.000 0.222 340 L C 0.931 177.846 176.870 0.075 0.000 1.096 340 L CA 0.360 55.251 54.840 0.085 0.000 0.857 340 L CB -0.051 42.059 42.059 0.086 0.000 1.026 340 L HN 0.394 nan 8.230 nan 0.000 0.469 341 A N -0.108 122.761 122.820 0.082 0.000 2.610 341 A HA 0.641 4.963 4.320 0.003 0.000 0.291 341 A C -1.563 176.051 177.584 0.050 0.000 1.086 341 A CA -0.374 51.701 52.037 0.064 0.000 0.677 341 A CB 1.824 20.872 19.000 0.080 0.000 1.278 341 A HN 0.025 nan 8.150 nan 0.000 0.414 342 Q N -0.118 119.694 119.800 0.021 0.000 2.305 342 Q HA 0.568 4.910 4.340 0.003 0.000 0.271 342 Q C -1.758 174.222 176.000 -0.033 0.000 1.046 342 Q CA -0.491 55.300 55.803 -0.020 0.000 0.798 342 Q CB 2.261 30.961 28.738 -0.062 0.000 1.286 342 Q HN 1.102 nan 8.270 nan 0.000 0.435 343 C N 5.876 125.152 119.300 -0.040 0.000 2.345 343 C HA 0.648 5.110 4.460 0.003 0.000 0.323 343 C C -0.778 174.170 174.990 -0.069 0.000 1.276 343 C CA -0.581 58.411 59.018 -0.044 0.000 1.543 343 C CB 0.029 27.760 27.740 -0.014 0.000 2.211 343 C HN 0.743 nan 8.230 nan 0.000 0.493 344 I N 7.032 127.552 120.570 -0.084 0.000 2.321 344 I HA 0.336 4.508 4.170 0.003 0.000 0.291 344 I C 0.565 176.644 176.117 -0.062 0.000 0.998 344 I CA 0.191 61.442 61.300 -0.081 0.000 1.227 344 I CB 0.641 38.587 38.000 -0.090 0.000 1.368 344 I HN 0.796 nan 8.210 nan 0.000 0.466 345 N N 4.660 123.333 118.700 -0.045 0.000 2.714 345 N HA -0.205 4.537 4.740 0.003 0.000 0.250 345 N C 1.136 176.629 175.510 -0.028 0.000 1.117 345 N CA 1.332 54.364 53.050 -0.030 0.000 0.719 345 N CB -1.302 37.171 38.487 -0.023 0.000 1.081 345 N HN 1.095 nan 8.380 nan 0.000 0.557 346 G N -1.520 107.260 108.800 -0.032 0.000 2.187 346 G HA2 -0.392 3.570 3.960 0.003 0.000 0.261 346 G HA3 -0.392 3.570 3.960 0.003 0.000 0.261 346 G C 0.991 175.872 174.900 -0.031 0.000 1.000 346 G CA 1.190 46.273 45.100 -0.029 0.000 0.718 346 G HN 0.440 nan 8.290 nan 0.000 0.519 347 K N -1.479 118.894 120.400 -0.045 0.000 2.504 347 K HA 0.347 4.669 4.320 0.003 0.000 0.203 347 K C 0.579 177.107 176.600 -0.120 0.000 1.350 347 K CA 0.601 56.859 56.287 -0.049 0.000 0.953 347 K CB 1.071 33.558 32.500 -0.022 0.000 1.243 347 K HN 0.351 nan 8.250 nan 0.000 0.534 348 V N 2.852 122.657 119.914 -0.181 0.000 2.444 348 V HA 0.363 4.485 4.120 0.003 0.000 0.294 348 V C -0.889 175.089 176.094 -0.193 0.000 1.022 348 V CA -1.029 61.059 62.300 -0.353 0.000 0.850 348 V CB 1.836 33.369 31.823 -0.483 0.000 0.992 348 V HN 0.014 nan 8.190 nan 0.000 0.426 349 L N 6.781 127.922 121.223 -0.137 0.000 2.307 349 L HA 0.698 5.040 4.340 0.003 0.000 0.284 349 L C -0.616 176.225 176.870 -0.048 0.000 1.023 349 L CA 0.125 54.946 54.840 -0.032 0.000 0.810 349 L CB 1.272 43.388 42.059 0.094 0.000 1.231 349 L HN 0.548 nan 8.230 nan 0.000 0.423 350 I N 7.032 127.583 120.570 -0.030 0.000 2.436 350 I HA 0.556 4.728 4.170 0.003 0.000 0.289 350 I C -0.339 175.776 176.117 -0.004 0.000 1.010 350 I CA -0.529 60.759 61.300 -0.020 0.000 1.098 350 I CB 1.723 39.711 38.000 -0.021 0.000 1.266 350 I HN 0.632 nan 8.210 nan 0.000 0.434 351 M N 3.896 123.486 119.600 -0.017 0.000 2.578 351 M HA 0.370 4.852 4.480 0.003 0.000 0.276 351 M C -0.176 176.103 176.300 -0.034 0.000 1.245 351 M CA -0.561 54.726 55.300 -0.022 0.000 0.871 351 M CB 1.559 34.117 32.600 -0.070 0.000 1.722 351 M HN 0.612 nan 8.290 nan 0.000 0.473 352 H N 1.718 120.711 119.070 -0.128 0.000 2.299 352 H HA 0.204 4.762 4.556 0.003 0.000 0.302 352 H C 1.412 176.616 175.328 -0.205 0.000 1.078 352 H CA 3.412 59.359 56.048 -0.169 0.000 1.323 352 H CB 0.061 29.666 29.762 -0.263 0.000 1.381 352 H HN 0.870 nan 8.280 nan 0.000 0.498 353 G N -1.764 106.824 108.800 -0.353 0.000 2.695 353 G HA2 0.442 4.404 3.960 0.003 0.000 0.219 353 G HA3 0.442 4.404 3.960 0.003 0.000 0.219 353 G C 0.543 175.349 174.900 -0.157 0.000 1.295 353 G CA 0.452 45.282 45.100 -0.449 0.000 0.882 353 G HN 0.811 nan 8.290 nan 0.000 0.570 354 G N -1.342 107.334 108.800 -0.206 0.000 2.498 354 G HA2 0.365 4.327 3.960 0.003 0.000 0.181 354 G HA3 0.365 4.327 3.960 0.003 0.000 0.181 354 G C -0.837 173.600 174.900 -0.772 0.000 1.169 354 G CA -0.482 44.466 45.100 -0.253 0.000 0.992 354 G HN 0.343 nan 8.290 nan 0.000 0.490 355 L N -0.533 119.889 121.223 -1.335 0.000 2.891 355 L HA 0.704 5.046 4.340 0.003 0.000 0.216 355 L C -0.153 175.950 176.870 -1.278 0.000 1.209 355 L CA -0.729 53.147 54.840 -1.607 0.000 0.957 355 L CB 0.430 41.556 42.059 -1.555 0.000 1.876 355 L HN 0.387 nan 8.230 nan 0.000 0.532 356 F N -1.569 118.117 119.950 -0.440 0.000 2.541 356 F HA 0.283 4.812 4.527 0.003 0.000 0.331 356 F C 1.197 176.960 175.800 -0.061 0.000 1.057 356 F CA -0.444 57.453 58.000 -0.172 0.000 0.975 356 F CB 1.484 40.420 39.000 -0.107 0.000 1.246 356 F HN 0.208 nan 8.300 nan 0.000 0.484 357 S N -0.541 115.272 115.700 0.188 0.000 2.562 357 S HA 0.067 4.539 4.470 0.003 0.000 0.221 357 S C -0.093 174.583 174.600 0.126 0.000 0.975 357 S CA 0.365 58.646 58.200 0.135 0.000 0.918 357 S CB -0.328 62.939 63.200 0.112 0.000 0.772 357 S HN 0.415 nan 8.310 nan 0.000 0.531 358 E N 1.325 121.613 120.200 0.147 0.000 2.317 358 E HA 0.358 4.710 4.350 0.003 0.000 0.270 358 E C -1.357 175.309 176.600 0.111 0.000 0.885 358 E CA -0.740 55.720 56.400 0.101 0.000 0.760 358 E CB 0.963 30.702 29.700 0.065 0.000 1.227 358 E HN -0.025 nan 8.360 nan 0.000 0.434 359 D N -0.072 120.380 120.400 0.088 0.000 2.357 359 D HA 0.374 5.016 4.640 0.003 0.000 0.242 359 D C 1.189 177.521 176.300 0.053 0.000 1.153 359 D CA 1.053 55.108 54.000 0.091 0.000 0.918 359 D CB 0.906 41.750 40.800 0.073 0.000 1.181 359 D HN 0.693 nan 8.370 nan 0.000 0.435 360 G N -0.100 108.733 108.800 0.055 0.000 2.159 360 G HA2 -0.225 3.737 3.960 0.003 0.000 0.227 360 G HA3 -0.225 3.737 3.960 0.003 0.000 0.227 360 G C 0.206 175.078 174.900 -0.047 0.000 0.986 360 G CA 0.014 45.113 45.100 -0.001 0.000 0.651 360 G HN 0.468 nan 8.290 nan 0.000 0.523 361 V N 2.226 122.105 119.914 -0.058 0.000 2.637 361 V HA 0.572 4.694 4.120 0.003 0.000 0.296 361 V C 1.144 177.174 176.094 -0.107 0.000 1.046 361 V CA 0.746 62.922 62.300 -0.206 0.000 1.066 361 V CB 1.111 32.501 31.823 -0.723 0.000 0.968 361 V HN 0.800 nan 8.190 nan 0.000 0.483 362 T N 2.034 116.507 114.554 -0.136 0.000 2.940 362 T HA 0.575 4.927 4.350 0.003 0.000 0.288 362 T C 0.975 175.636 174.700 -0.065 0.000 1.045 362 T CA -0.835 61.180 62.100 -0.141 0.000 1.018 362 T CB 1.327 70.124 68.868 -0.119 0.000 1.151 362 T HN 0.245 nan 8.240 nan 0.000 0.529 363 L N 0.095 121.278 121.223 -0.068 0.000 2.079 363 L HA -0.062 4.280 4.340 0.003 0.000 0.210 363 L C 2.471 179.342 176.870 0.003 0.000 1.081 363 L CA 1.766 56.610 54.840 0.006 0.000 0.752 363 L CB -0.591 41.461 42.059 -0.013 0.000 0.896 363 L HN 0.800 nan 8.230 nan 0.000 0.433 364 D N -0.152 120.234 120.400 -0.024 0.000 2.144 364 D HA -0.193 4.449 4.640 0.003 0.000 0.200 364 D C 1.755 178.047 176.300 -0.014 0.000 0.978 364 D CA 0.985 54.976 54.000 -0.015 0.000 0.833 364 D CB 0.099 40.885 40.800 -0.023 0.000 0.961 364 D HN 0.199 nan 8.370 nan 0.000 0.470 365 D N -0.174 120.204 120.400 -0.037 0.000 2.123 365 D HA -0.144 4.498 4.640 0.003 0.000 0.196 365 D C 2.203 178.491 176.300 -0.020 0.000 0.992 365 D CA 0.694 54.665 54.000 -0.047 0.000 0.833 365 D CB -0.184 40.552 40.800 -0.107 0.000 0.954 365 D HN 0.388 nan 8.370 nan 0.000 0.455 366 I N 0.699 121.273 120.570 0.006 0.000 2.202 366 I HA -0.215 3.957 4.170 0.003 0.000 0.242 366 I C 2.534 178.688 176.117 0.061 0.000 1.091 366 I CA 0.835 62.172 61.300 0.061 0.000 1.368 366 I CB -0.168 37.910 38.000 0.129 0.000 1.058 366 I HN -0.103 nan 8.210 nan 0.000 0.410 367 R N 1.127 121.656 120.500 0.048 0.000 2.117 367 R HA -0.203 4.139 4.340 0.003 0.000 0.243 367 R C 2.002 178.332 176.300 0.049 0.000 1.143 367 R CA 1.452 57.581 56.100 0.048 0.000 0.968 367 R CB -0.334 29.986 30.300 0.033 0.000 0.863 367 R HN 0.398 nan 8.270 nan 0.000 0.444 368 K N 0.252 120.672 120.400 0.034 0.000 2.459 368 K HA 0.115 4.437 4.320 0.003 0.000 0.193 368 K C 0.446 177.068 176.600 0.037 0.000 1.030 368 K CA 0.054 56.360 56.287 0.032 0.000 1.026 368 K CB 0.182 32.691 32.500 0.016 0.000 0.809 368 K HN 0.121 nan 8.250 nan 0.000 0.504 369 I N 2.756 123.351 120.570 0.043 0.000 2.668 369 I HA -0.096 4.076 4.170 0.003 0.000 0.285 369 I C 0.162 176.306 176.117 0.045 0.000 1.168 369 I CA 0.464 61.790 61.300 0.044 0.000 1.424 369 I CB 0.362 38.397 38.000 0.059 0.000 1.377 369 I HN 0.067 nan 8.210 nan 0.000 0.560 370 E N 7.012 127.229 120.200 0.029 0.000 1.932 370 E HA 0.058 4.410 4.350 0.003 0.000 0.275 370 E C 0.765 177.349 176.600 -0.026 0.000 1.159 370 E CA -0.202 56.206 56.400 0.013 0.000 0.905 370 E CB 0.469 30.174 29.700 0.009 0.000 1.059 370 E HN 0.530 nan 8.360 nan 0.000 0.400 371 R N 2.452 122.925 120.500 -0.045 0.000 2.300 371 R HA 0.004 4.346 4.340 0.003 0.000 0.199 371 R C 0.213 176.392 176.300 -0.202 0.000 0.920 371 R CA -0.063 55.998 56.100 -0.066 0.000 1.046 371 R CB -0.030 30.271 30.300 0.002 0.000 0.984 371 R HN 0.196 nan 8.270 nan 0.000 0.493 372 N N 2.843 121.302 118.700 -0.403 0.000 2.971 372 N HA 0.005 4.747 4.740 0.003 0.000 0.294 372 N C -0.800 174.480 175.510 -0.382 0.000 1.210 372 N CA -0.241 52.369 53.050 -0.732 0.000 1.157 372 N CB 0.176 37.760 38.487 -1.503 0.000 1.450 372 N HN 0.495 nan 8.380 nan 0.000 0.527 373 R N -1.287 119.079 120.500 -0.223 0.000 2.780 373 R HA 0.240 4.582 4.340 0.003 0.000 0.280 373 R C -1.362 174.922 176.300 -0.027 0.000 1.016 373 R CA -0.936 55.105 56.100 -0.099 0.000 0.854 373 R CB 0.437 30.698 30.300 -0.065 0.000 1.293 373 R HN -0.072 nan 8.270 nan 0.000 0.483 374 Q N 1.365 121.175 119.800 0.018 0.000 2.327 374 Q HA 0.337 4.679 4.340 0.003 0.000 0.254 374 Q C -2.090 173.949 176.000 0.064 0.000 0.952 374 Q CA -1.809 54.033 55.803 0.065 0.000 0.884 374 Q CB 0.904 29.691 28.738 0.082 0.000 1.224 374 Q HN 0.410 nan 8.270 nan 0.000 0.422 375 P HA 0.120 nan 4.420 nan 0.000 0.269 375 P C -2.302 175.045 177.300 0.078 0.000 1.209 375 P CA -0.931 62.230 63.100 0.101 0.000 0.776 375 P CB -0.241 31.562 31.700 0.172 0.000 0.876 376 P HA 0.066 nan 4.420 nan 0.000 0.274 376 P C 0.181 177.492 177.300 0.019 0.000 1.256 376 P CA 0.003 63.125 63.100 0.037 0.000 0.795 376 P CB 0.546 32.267 31.700 0.035 0.000 1.038 377 D N -1.675 118.719 120.400 -0.011 0.000 2.328 377 D HA 0.023 4.665 4.640 0.003 0.000 0.226 377 D C 0.148 176.420 176.300 -0.047 0.000 1.066 377 D CA -0.138 53.826 54.000 -0.060 0.000 0.861 377 D CB -0.296 40.461 40.800 -0.072 0.000 0.912 377 D HN 0.345 nan 8.370 nan 0.000 0.521 378 S N -2.218 113.480 115.700 -0.003 0.000 2.565 378 S HA 0.690 5.162 4.470 0.003 0.000 0.269 378 S C 0.038 174.668 174.600 0.050 0.000 1.153 378 S CA -0.236 57.975 58.200 0.020 0.000 0.835 378 S CB 1.803 65.012 63.200 0.015 0.000 1.122 378 S HN 0.905 nan 8.310 nan 0.000 0.462 379 G N 1.596 110.441 108.800 0.075 0.000 2.592 379 G HA2 0.061 4.023 3.960 0.003 0.000 0.684 379 G HA3 0.061 4.023 3.960 0.003 0.000 0.684 379 G C -2.658 172.336 174.900 0.157 0.000 1.291 379 G CA -0.182 44.975 45.100 0.094 0.000 0.891 379 G HN 0.661 nan 8.290 nan 0.000 0.544 380 P HA -0.078 nan 4.420 nan 0.000 0.216 380 P C 2.189 179.669 177.300 0.300 0.000 1.150 380 P CA 2.024 65.321 63.100 0.329 0.000 0.837 380 P CB -0.001 31.767 31.700 0.113 0.000 0.786 381 M N -1.132 118.574 119.600 0.177 0.000 2.117 381 M HA -0.186 4.296 4.480 0.003 0.000 0.262 381 M C 2.197 178.590 176.300 0.154 0.000 1.065 381 M CA 1.795 57.183 55.300 0.146 0.000 1.114 381 M CB -0.876 31.785 32.600 0.101 0.000 1.361 381 M HN 0.009 nan 8.290 nan 0.000 0.408 382 C N 1.203 120.600 119.300 0.161 0.000 2.413 382 C HA -0.187 4.275 4.460 0.003 0.000 0.276 382 C C 2.203 177.326 174.990 0.223 0.000 1.236 382 C CA 1.807 60.950 59.018 0.207 0.000 1.735 382 C CB -1.208 26.599 27.740 0.111 0.000 2.031 382 C HN 0.616 nan 8.230 nan 0.000 0.474 383 D N 0.500 120.983 120.400 0.138 0.000 2.117 383 D HA -0.101 4.542 4.640 0.003 0.000 0.197 383 D C 2.135 178.359 176.300 -0.127 0.000 0.987 383 D CA 1.253 55.262 54.000 0.016 0.000 0.829 383 D CB -0.585 40.182 40.800 -0.055 0.000 0.961 383 D HN 0.527 nan 8.370 nan 0.000 0.460 384 L N 0.204 121.352 121.223 -0.124 0.000 2.127 384 L HA -0.153 4.189 4.340 0.003 0.000 0.211 384 L C 2.342 179.129 176.870 -0.138 0.000 1.089 384 L CA 0.784 55.516 54.840 -0.180 0.000 0.757 384 L CB -0.173 41.872 42.059 -0.022 0.000 0.899 384 L HN 0.049 nan 8.230 nan 0.000 0.434 385 L N -3.264 117.919 121.223 -0.067 0.000 2.477 385 L HA -0.064 4.278 4.340 0.003 0.000 0.220 385 L C 1.532 178.120 176.870 -0.470 0.000 1.106 385 L CA 0.575 55.294 54.840 -0.202 0.000 0.851 385 L CB -0.078 41.893 42.059 -0.147 0.000 0.994 385 L HN 0.337 nan 8.230 nan 0.000 0.462 386 W N -0.943 120.239 121.300 -0.197 0.000 2.782 386 W HA 0.127 4.789 4.660 0.003 0.000 0.268 386 W C 1.528 178.105 176.519 0.097 0.000 1.043 386 W CA -0.162 57.142 57.345 -0.068 0.000 1.387 386 W CB 0.472 29.961 29.460 0.048 0.000 0.904 386 W HN -0.095 nan 8.180 nan 0.000 0.625 387 S N 0.895 116.721 115.700 0.211 0.000 2.614 387 S HA 0.343 4.815 4.470 0.003 0.000 0.265 387 S C -0.305 174.501 174.600 0.344 0.000 1.303 387 S CA -0.227 58.139 58.200 0.276 0.000 1.000 387 S CB 1.302 64.620 63.200 0.198 0.000 0.935 387 S HN -0.014 nan 8.310 nan 0.000 0.551 388 D N 1.390 121.957 120.400 0.279 0.000 2.671 388 D HA 0.481 5.123 4.640 0.003 0.000 0.232 388 D C -2.800 173.241 176.300 -0.430 0.000 1.114 388 D CA -1.356 52.673 54.000 0.048 0.000 0.858 388 D CB 2.077 42.869 40.800 -0.012 0.000 1.544 388 D HN 0.375 nan 8.370 nan 0.000 0.471 389 P HA 0.102 nan 4.420 nan 0.000 0.274 389 P C -0.975 176.033 177.300 -0.486 0.000 1.231 389 P CA -0.222 62.180 63.100 -1.163 0.000 0.790 389 P CB 1.107 32.250 31.700 -0.929 0.000 0.951 390 Q N 2.146 121.782 119.800 -0.273 0.000 2.433 390 Q HA 0.510 4.852 4.340 0.003 0.000 0.279 390 Q C -2.402 173.624 176.000 0.043 0.000 1.105 390 Q CA -2.128 53.616 55.803 -0.098 0.000 0.815 390 Q CB 1.904 30.597 28.738 -0.075 0.000 1.403 390 Q HN 0.134 nan 8.270 nan 0.000 0.435 391 P HA -0.138 nan 4.420 nan 0.000 0.224 391 P C -0.108 177.194 177.300 0.002 0.000 1.157 391 P CA 1.058 64.182 63.100 0.040 0.000 0.799 391 P CB 0.293 31.992 31.700 -0.001 0.000 0.809 392 Q N 0.638 120.429 119.800 -0.015 0.000 2.260 392 Q HA 0.164 4.506 4.340 0.003 0.000 0.242 392 Q C -0.295 175.685 176.000 -0.033 0.000 0.932 392 Q CA -0.520 55.269 55.803 -0.023 0.000 0.891 392 Q CB 0.416 29.145 28.738 -0.016 0.000 1.222 392 Q HN -0.072 nan 8.270 nan 0.000 0.453 393 N N 0.389 119.069 118.700 -0.032 0.000 2.441 393 N HA 0.392 5.134 4.740 0.003 0.000 0.251 393 N C 0.445 175.954 175.510 -0.002 0.000 1.242 393 N CA 1.587 54.620 53.050 -0.028 0.000 0.898 393 N CB 0.579 39.055 38.487 -0.018 0.000 1.100 393 N HN 0.901 nan 8.380 nan 0.000 0.443 394 G N 0.874 109.684 108.800 0.016 0.000 2.352 394 G HA2 -0.093 3.869 3.960 0.003 0.000 0.324 394 G HA3 -0.093 3.869 3.960 0.003 0.000 0.324 394 G C -1.191 173.749 174.900 0.067 0.000 1.249 394 G CA -0.850 44.273 45.100 0.038 0.000 1.053 394 G HN 0.597 nan 8.290 nan 0.000 0.492 395 R N -0.583 119.958 120.500 0.068 0.000 2.744 395 R HA 0.744 5.086 4.340 0.003 0.000 0.279 395 R C -0.865 175.471 176.300 0.060 0.000 0.977 395 R CA -0.641 55.512 56.100 0.088 0.000 0.906 395 R CB 2.198 32.561 30.300 0.105 0.000 1.197 395 R HN 0.585 nan 8.270 nan 0.000 0.463 396 S N 1.617 117.352 115.700 0.058 0.000 2.536 396 S HA 0.480 4.952 4.470 0.003 0.000 0.298 396 S C 0.101 174.728 174.600 0.046 0.000 1.083 396 S CA -0.803 57.420 58.200 0.040 0.000 0.995 396 S CB 1.377 64.591 63.200 0.023 0.000 1.058 396 S HN 0.399 nan 8.310 nan 0.000 0.488 397 I N 2.300 122.890 120.570 0.034 0.000 2.752 397 I HA -0.011 4.161 4.170 0.003 0.000 0.289 397 I C 0.977 177.113 176.117 0.031 0.000 1.197 397 I CA 0.243 61.562 61.300 0.031 0.000 1.432 397 I CB 0.534 38.545 38.000 0.018 0.000 1.359 397 I HN 0.523 nan 8.210 nan 0.000 0.571 398 S N 5.166 120.890 115.700 0.039 0.000 2.549 398 S HA 0.101 4.573 4.470 0.003 0.000 0.279 398 S C 1.093 175.711 174.600 0.030 0.000 1.321 398 S CA -0.517 57.711 58.200 0.047 0.000 1.054 398 S CB 0.660 63.906 63.200 0.078 0.000 0.899 398 S HN 0.572 nan 8.310 nan 0.000 0.497 399 K N 3.163 123.581 120.400 0.029 0.000 2.442 399 K HA 0.002 4.324 4.320 0.003 0.000 0.198 399 K C 1.794 178.414 176.600 0.034 0.000 1.042 399 K CA 0.828 57.129 56.287 0.023 0.000 0.958 399 K CB -0.005 32.503 32.500 0.015 0.000 0.766 399 K HN 0.549 nan 8.250 nan 0.000 0.474 400 R N -0.153 120.382 120.500 0.058 0.000 2.276 400 R HA -0.000 4.342 4.340 0.003 0.000 0.203 400 R C 1.232 177.521 176.300 -0.018 0.000 1.017 400 R CA 0.712 56.859 56.100 0.078 0.000 1.010 400 R CB 0.082 30.508 30.300 0.210 0.000 0.900 400 R HN 0.421 nan 8.270 nan 0.000 0.469 401 G N 0.509 109.285 108.800 -0.039 0.000 2.175 401 G HA2 -0.252 3.710 3.960 0.003 0.000 0.244 401 G HA3 -0.252 3.710 3.960 0.003 0.000 0.244 401 G C -0.107 174.702 174.900 -0.151 0.000 0.982 401 G CA 0.107 45.157 45.100 -0.083 0.000 0.641 401 G HN 0.285 nan 8.290 nan 0.000 0.527 402 V N -0.900 118.897 119.914 -0.195 0.000 3.147 402 V HA 0.807 4.929 4.120 0.003 0.000 0.306 402 V C 0.765 176.803 176.094 -0.093 0.000 1.209 402 V CA 1.204 63.361 62.300 -0.238 0.000 1.023 402 V CB 1.494 32.992 31.823 -0.541 0.000 1.059 402 V HN 2.204 nan 8.190 nan 0.000 0.435 403 S N 1.937 117.615 115.700 -0.037 0.000 3.387 403 S HA -0.183 4.289 4.470 0.003 0.000 0.633 403 S C -0.085 174.564 174.600 0.083 0.000 2.641 403 S CA 1.102 59.340 58.200 0.063 0.000 2.931 403 S CB -1.355 61.937 63.200 0.154 0.000 0.327 403 S HN 2.724 nan 8.310 nan 0.000 1.716 404 C N 0.704 120.082 119.300 0.129 0.000 3.285 404 C HA 0.877 5.339 4.460 0.003 0.000 0.320 404 C C -0.877 174.217 174.990 0.174 0.000 1.411 404 C CA -0.698 58.398 59.018 0.130 0.000 1.429 404 C CB 1.018 28.836 27.740 0.131 0.000 1.812 404 C HN 0.970 nan 8.230 nan 0.000 0.454 405 Q N 0.793 120.668 119.800 0.126 0.000 2.245 405 Q HA 0.690 5.032 4.340 0.003 0.000 0.256 405 Q C -1.102 174.978 176.000 0.134 0.000 0.942 405 Q CA -0.146 55.702 55.803 0.074 0.000 0.896 405 Q CB 1.769 30.503 28.738 -0.007 0.000 1.272 405 Q HN 0.719 nan 8.270 nan 0.000 0.442 406 F N -1.250 118.736 119.950 0.060 0.000 2.507 406 F HA 0.821 5.350 4.527 0.003 0.000 0.325 406 F C 0.154 176.025 175.800 0.117 0.000 1.116 406 F CA -1.089 56.953 58.000 0.070 0.000 0.930 406 F CB 0.875 39.905 39.000 0.051 0.000 1.146 406 F HN 0.520 nan 8.300 nan 0.000 0.447 407 G N 1.835 110.700 108.800 0.109 0.000 2.543 407 G HA2 0.505 4.467 3.960 0.003 0.000 0.290 407 G HA3 0.505 4.467 3.960 0.003 0.000 0.290 407 G C -2.209 172.480 174.900 -0.352 0.000 1.310 407 G CA -1.878 43.171 45.100 -0.085 0.000 1.025 407 G HN 0.458 nan 8.290 nan 0.000 0.502 408 P HA -0.060 nan 4.420 nan 0.000 0.220 408 P C 1.134 178.309 177.300 -0.207 0.000 1.148 408 P CA 1.400 64.047 63.100 -0.755 0.000 0.803 408 P CB 0.084 31.511 31.700 -0.455 0.000 0.782 409 D N -0.074 120.265 120.400 -0.102 0.000 2.117 409 D HA -0.119 4.523 4.640 0.003 0.000 0.197 409 D C 1.866 178.201 176.300 0.058 0.000 0.987 409 D CA 0.931 54.928 54.000 -0.004 0.000 0.829 409 D CB -1.471 39.333 40.800 0.006 0.000 0.961 409 D HN 0.035 nan 8.370 nan 0.000 0.460 410 V N 1.015 120.985 119.914 0.094 0.000 2.295 410 V HA -0.254 3.868 4.120 0.003 0.000 0.246 410 V C 2.671 178.885 176.094 0.199 0.000 1.049 410 V CA 2.345 64.744 62.300 0.164 0.000 1.024 410 V CB -1.042 30.924 31.823 0.238 0.000 0.648 410 V HN 0.307 nan 8.190 nan 0.000 0.447 411 T N -0.456 114.242 114.554 0.241 0.000 2.708 411 T HA -0.261 4.091 4.350 0.003 0.000 0.266 411 T C 1.941 176.792 174.700 0.251 0.000 1.037 411 T CA 1.878 64.152 62.100 0.289 0.000 1.146 411 T CB -0.241 68.900 68.868 0.455 0.000 0.865 411 T HN 0.440 nan 8.240 nan 0.000 0.435 412 K N 1.124 121.624 120.400 0.167 0.000 2.044 412 K HA -0.113 4.209 4.320 0.003 0.000 0.210 412 K C 2.497 179.176 176.600 0.131 0.000 1.049 412 K CA 1.408 57.775 56.287 0.133 0.000 0.927 412 K CB -0.369 32.178 32.500 0.080 0.000 0.713 412 K HN 0.292 nan 8.250 nan 0.000 0.443 413 A N 0.419 123.319 122.820 0.132 0.000 1.902 413 A HA -0.157 4.165 4.320 0.003 0.000 0.217 413 A C 2.023 179.684 177.584 0.130 0.000 1.181 413 A CA 1.389 53.492 52.037 0.111 0.000 0.623 413 A CB -0.783 18.279 19.000 0.104 0.000 0.818 413 A HN 0.536 nan 8.150 nan 0.000 0.443 414 F N 0.548 120.532 119.950 0.057 0.000 2.146 414 F HA -0.099 4.430 4.527 0.003 0.000 0.298 414 F C 1.880 177.711 175.800 0.053 0.000 1.096 414 F CA 1.637 59.672 58.000 0.058 0.000 1.275 414 F CB -0.176 38.870 39.000 0.078 0.000 1.008 414 F HN 0.134 nan 8.300 nan 0.000 0.480 415 L N 0.123 121.479 121.223 0.223 0.000 2.046 415 L HA -0.206 4.136 4.340 0.003 0.000 0.208 415 L C 2.507 179.372 176.870 -0.009 0.000 1.077 415 L CA 1.890 56.798 54.840 0.112 0.000 0.747 415 L CB -0.891 41.279 42.059 0.185 0.000 0.896 415 L HN 0.249 nan 8.230 nan 0.000 0.432 416 E N 0.553 120.760 120.200 0.011 0.000 2.051 416 E HA -0.303 4.049 4.350 0.003 0.000 0.192 416 E C 2.115 178.675 176.600 -0.066 0.000 0.991 416 E CA 1.550 57.943 56.400 -0.013 0.000 0.799 416 E CB 0.009 29.715 29.700 0.010 0.000 0.748 416 E HN 0.442 nan 8.360 nan 0.000 0.449 417 E N -0.107 120.029 120.200 -0.107 0.000 2.118 417 E HA -0.177 4.175 4.350 0.003 0.000 0.195 417 E C 1.261 177.746 176.600 -0.192 0.000 0.992 417 E CA 1.155 57.469 56.400 -0.142 0.000 0.804 417 E CB 0.081 29.684 29.700 -0.161 0.000 0.741 417 E HN 0.236 nan 8.360 nan 0.000 0.458 418 N N 0.729 119.257 118.700 -0.287 0.000 2.270 418 N HA -0.042 4.700 4.740 0.003 0.000 0.198 418 N C -0.175 175.244 175.510 -0.152 0.000 1.117 418 N CA 0.206 53.088 53.050 -0.281 0.000 0.845 418 N CB 0.360 38.542 38.487 -0.509 0.000 0.980 418 N HN 0.147 nan 8.380 nan 0.000 0.486 419 N N 0.691 119.330 118.700 -0.102 0.000 2.740 419 N HA -0.170 4.572 4.740 0.003 0.000 0.248 419 N C -1.191 174.301 175.510 -0.030 0.000 1.062 419 N CA 0.448 53.468 53.050 -0.050 0.000 0.704 419 N CB -1.419 37.042 38.487 -0.043 0.000 0.968 419 N HN 0.295 nan 8.380 nan 0.000 0.547 420 L N -0.776 120.434 121.223 -0.021 0.000 2.334 420 L HA 0.443 4.785 4.340 0.003 0.000 0.270 420 L C 1.200 178.107 176.870 0.062 0.000 1.018 420 L CA -1.048 53.801 54.840 0.015 0.000 0.811 420 L CB 0.995 43.077 42.059 0.038 0.000 1.271 420 L HN -0.057 nan 8.230 nan 0.000 0.443 421 D N -0.418 120.026 120.400 0.074 0.000 2.197 421 D HA 0.049 4.691 4.640 0.003 0.000 0.212 421 D C -0.552 175.927 176.300 0.299 0.000 0.963 421 D CA 1.449 55.552 54.000 0.172 0.000 0.864 421 D CB 0.407 41.337 40.800 0.217 0.000 1.009 421 D HN 0.448 nan 8.370 nan 0.000 0.479 422 Y N -1.034 119.321 120.300 0.092 0.000 2.779 422 Y HA 0.449 5.001 4.550 0.003 0.000 0.340 422 Y C -1.509 174.458 175.900 0.112 0.000 1.252 422 Y CA -1.832 56.334 58.100 0.110 0.000 1.072 422 Y CB 0.557 39.073 38.460 0.093 0.000 1.343 422 Y HN -0.153 nan 8.280 nan 0.000 0.450 423 I N 0.720 121.413 120.570 0.205 0.000 2.603 423 I HA 0.795 4.967 4.170 0.003 0.000 0.300 423 I C -1.368 174.852 176.117 0.173 0.000 1.017 423 I CA -1.182 60.164 61.300 0.078 0.000 1.098 423 I CB 2.192 40.235 38.000 0.073 0.000 1.279 423 I HN 0.632 nan 8.210 nan 0.000 0.437 424 I N 4.752 125.362 120.570 0.068 0.000 2.406 424 I HA 0.524 4.696 4.170 0.003 0.000 0.290 424 I C -0.391 175.761 176.117 0.059 0.000 0.999 424 I CA -0.557 60.815 61.300 0.120 0.000 1.124 424 I CB 1.694 39.757 38.000 0.104 0.000 1.289 424 I HN 0.754 nan 8.210 nan 0.000 0.441 425 R N 3.685 124.223 120.500 0.063 0.000 2.885 425 R HA 0.823 5.165 4.340 0.003 0.000 0.260 425 R C -0.960 175.342 176.300 0.003 0.000 1.107 425 R CA -0.739 55.361 56.100 0.001 0.000 0.978 425 R CB 1.014 31.303 30.300 -0.018 0.000 1.227 425 R HN 0.404 nan 8.270 nan 0.000 0.473 426 S N -1.991 113.652 115.700 -0.096 0.000 4.413 426 S HA 0.286 4.758 4.470 0.003 0.000 0.213 426 S C -0.431 174.116 174.600 -0.087 0.000 1.104 426 S CA 0.275 58.441 58.200 -0.057 0.000 1.790 426 S CB -0.163 63.031 63.200 -0.011 0.000 0.973 426 S HN 1.000 nan 8.310 nan 0.000 0.757 427 H N 0.750 119.649 119.070 -0.285 0.000 3.882 427 H HA -0.133 4.425 4.556 0.003 0.000 0.165 427 H C -0.544 174.721 175.328 -0.104 0.000 0.896 427 H CA 1.627 57.490 56.048 -0.307 0.000 1.243 427 H CB -1.017 28.393 29.762 -0.586 0.000 0.958 427 H HN 0.478 nan 8.280 nan 0.000 0.400 428 E N -0.078 120.044 120.200 -0.130 0.000 2.292 428 E HA 0.485 4.837 4.350 0.003 0.000 0.272 428 E C -0.750 175.432 176.600 -0.696 0.000 0.881 428 E CA -0.499 55.692 56.400 -0.348 0.000 0.754 428 E CB 3.150 32.685 29.700 -0.275 0.000 1.201 428 E HN 0.098 nan 8.360 nan 0.000 0.425 429 V N 3.229 122.541 119.914 -1.003 0.000 2.655 429 V HA 0.136 4.258 4.120 0.003 0.000 0.300 429 V C -0.805 174.855 176.094 -0.723 0.000 1.044 429 V CA 0.423 61.847 62.300 -1.460 0.000 1.095 429 V CB 0.480 31.680 31.823 -1.039 0.000 0.952 429 V HN 0.504 nan 8.190 nan 0.000 0.485 430 K N 5.213 125.268 120.400 -0.575 0.000 2.443 430 K HA 0.550 4.872 4.320 0.003 0.000 0.252 430 K C 0.642 177.097 176.600 -0.241 0.000 0.933 430 K CA 0.049 56.140 56.287 -0.326 0.000 0.792 430 K CB 1.845 34.188 32.500 -0.261 0.000 1.185 430 K HN 0.698 nan 8.250 nan 0.000 0.425 431 A N 2.189 124.880 122.820 -0.214 0.000 1.978 431 A HA -0.155 4.167 4.320 0.003 0.000 0.220 431 A C 1.112 178.608 177.584 -0.147 0.000 1.170 431 A CA 1.559 53.501 52.037 -0.157 0.000 0.636 431 A CB -0.055 18.860 19.000 -0.142 0.000 0.810 431 A HN 0.635 nan 8.150 nan 0.000 0.448 432 E N -1.654 118.420 120.200 -0.211 0.000 2.474 432 E HA 0.241 4.593 4.350 0.003 0.000 0.195 432 E C 1.246 177.781 176.600 -0.109 0.000 1.039 432 E CA 0.643 56.922 56.400 -0.202 0.000 0.881 432 E CB 0.058 29.541 29.700 -0.361 0.000 0.970 432 E HN 0.781 nan 8.360 nan 0.000 0.486 433 G N 1.328 110.077 108.800 -0.086 0.000 2.199 433 G HA2 -0.303 3.659 3.960 0.003 0.000 0.254 433 G HA3 -0.303 3.659 3.960 0.003 0.000 0.254 433 G C 0.035 175.030 174.900 0.158 0.000 0.982 433 G CA 0.757 45.890 45.100 0.055 0.000 0.632 433 G HN 0.345 nan 8.290 nan 0.000 0.529 434 Y N -1.666 118.551 120.300 -0.138 0.000 2.677 434 Y HA 0.830 5.381 4.550 0.003 0.000 0.334 434 Y C -0.893 174.846 175.900 -0.269 0.000 1.196 434 Y CA -1.187 56.798 58.100 -0.191 0.000 1.059 434 Y CB 0.846 39.075 38.460 -0.385 0.000 1.315 434 Y HN 0.352 nan 8.280 nan 0.000 0.455 435 E N 0.910 120.978 120.200 -0.219 0.000 2.372 435 E HA 0.684 5.036 4.350 0.003 0.000 0.279 435 E C -2.301 174.241 176.600 -0.097 0.000 0.946 435 E CA -1.025 55.202 56.400 -0.289 0.000 0.769 435 E CB 2.837 32.391 29.700 -0.243 0.000 1.230 435 E HN 0.670 nan 8.360 nan 0.000 0.442 436 V N 2.597 122.452 119.914 -0.097 0.000 2.349 436 V HA 0.701 4.823 4.120 0.003 0.000 0.284 436 V C -0.015 176.053 176.094 -0.044 0.000 1.014 436 V CA -0.294 62.000 62.300 -0.011 0.000 0.826 436 V CB 0.631 32.479 31.823 0.041 0.000 1.009 436 V HN 0.758 nan 8.190 nan 0.000 0.431 437 A N 2.538 125.318 122.820 -0.067 0.000 2.284 437 A HA 0.775 5.097 4.320 0.003 0.000 0.317 437 A C 0.490 178.098 177.584 0.040 0.000 1.120 437 A CA -0.570 51.412 52.037 -0.090 0.000 0.900 437 A CB 0.263 19.091 19.000 -0.287 0.000 1.319 437 A HN 1.083 nan 8.150 nan 0.000 0.494 438 H N -1.111 117.959 119.070 0.001 0.000 2.713 438 H HA -0.202 4.356 4.556 0.003 0.000 0.311 438 H C 1.254 176.605 175.328 0.038 0.000 1.175 438 H CA 0.819 56.885 56.048 0.030 0.000 1.143 438 H CB -1.489 28.315 29.762 0.071 0.000 1.434 438 H HN 2.086 nan 8.280 nan 0.000 0.418 439 G N -1.213 107.664 108.800 0.127 0.000 2.168 439 G HA2 -0.167 3.795 3.960 0.003 0.000 0.257 439 G HA3 -0.167 3.795 3.960 0.003 0.000 0.257 439 G C 1.130 176.067 174.900 0.061 0.000 0.997 439 G CA 1.254 46.399 45.100 0.074 0.000 0.708 439 G HN 1.642 nan 8.290 nan 0.000 0.520 440 G N -1.557 107.281 108.800 0.062 0.000 2.284 440 G HA2 -0.196 3.766 3.960 0.003 0.000 0.201 440 G HA3 -0.196 3.766 3.960 0.003 0.000 0.201 440 G C 0.940 175.870 174.900 0.050 0.000 0.998 440 G CA 0.769 45.880 45.100 0.019 0.000 0.651 440 G HN 0.852 nan 8.290 nan 0.000 0.489 441 R N -0.728 119.863 120.500 0.153 0.000 2.246 441 R HA 0.353 4.695 4.340 0.003 0.000 0.199 441 R C 0.677 177.147 176.300 0.284 0.000 0.984 441 R CA 0.987 57.235 56.100 0.247 0.000 1.015 441 R CB 0.404 30.864 30.300 0.267 0.000 0.930 441 R HN 0.391 nan 8.270 nan 0.000 0.475 442 C N 1.382 120.792 119.300 0.184 0.000 2.534 442 C HA 0.440 4.902 4.460 0.003 0.000 0.309 442 C C -0.434 174.597 174.990 0.067 0.000 1.072 442 C CA -0.753 58.333 59.018 0.114 0.000 1.441 442 C CB 0.059 27.754 27.740 -0.075 0.000 1.906 442 C HN 0.003 nan 8.230 nan 0.000 0.429 443 V N 5.845 125.865 119.914 0.177 0.000 2.439 443 V HA 0.474 4.596 4.120 0.003 0.000 0.282 443 V C 0.637 176.822 176.094 0.151 0.000 1.039 443 V CA 0.127 62.546 62.300 0.197 0.000 0.913 443 V CB 1.987 34.012 31.823 0.336 0.000 0.983 443 V HN 0.863 nan 8.190 nan 0.000 0.460 444 T N 4.553 119.174 114.554 0.112 0.000 2.771 444 T HA 0.507 4.859 4.350 0.003 0.000 0.281 444 T C -0.544 174.266 174.700 0.183 0.000 0.982 444 T CA -0.233 61.922 62.100 0.091 0.000 0.978 444 T CB 1.556 70.419 68.868 -0.008 0.000 0.930 444 T HN 0.477 nan 8.240 nan 0.000 0.447 445 V N 4.987 125.022 119.914 0.201 0.000 2.604 445 V HA 0.819 4.941 4.120 0.003 0.000 0.305 445 V C -1.704 174.540 176.094 0.250 0.000 1.043 445 V CA -0.939 61.512 62.300 0.252 0.000 0.888 445 V CB 1.466 33.437 31.823 0.246 0.000 0.995 445 V HN 0.830 nan 8.190 nan 0.000 0.429 446 F N 4.317 124.308 119.950 0.068 0.000 2.562 446 F HA 0.575 5.104 4.527 0.003 0.000 0.319 446 F C 0.460 176.287 175.800 0.045 0.000 1.154 446 F CA -0.093 57.915 58.000 0.013 0.000 0.931 446 F CB 2.601 41.553 39.000 -0.080 0.000 1.198 446 F HN 0.404 nan 8.300 nan 0.000 0.444 447 S N 4.145 119.623 115.700 -0.371 0.000 2.664 447 S HA 0.458 4.931 4.470 0.003 0.000 0.245 447 S C 0.020 174.580 174.600 -0.066 0.000 1.019 447 S CA 0.052 58.239 58.200 -0.021 0.000 0.996 447 S CB 0.442 63.783 63.200 0.235 0.000 0.878 447 S HN 0.664 nan 8.310 nan 0.000 0.493 448 A N 3.772 126.359 122.820 -0.388 0.000 2.508 448 A HA 0.602 4.924 4.320 0.003 0.000 0.336 448 A C -2.790 174.871 177.584 0.127 0.000 1.360 448 A CA -1.796 50.200 52.037 -0.069 0.000 0.841 448 A CB 0.434 19.395 19.000 -0.064 0.000 1.136 448 A HN 0.124 nan 8.150 nan 0.000 0.489 449 P HA 0.066 nan 4.420 nan 0.000 0.274 449 P C 0.058 177.463 177.300 0.176 0.000 1.237 449 P CA -0.068 63.062 63.100 0.051 0.000 0.793 449 P CB 0.443 32.103 31.700 -0.067 0.000 0.977 450 N N 0.239 119.030 118.700 0.152 0.000 2.698 450 N HA -0.272 4.470 4.740 0.003 0.000 0.258 450 N C -0.848 174.808 175.510 0.243 0.000 0.978 450 N CA 0.413 53.563 53.050 0.166 0.000 0.777 450 N CB -2.010 36.556 38.487 0.132 0.000 0.907 450 N HN 0.395 nan 8.380 nan 0.000 0.543 451 Y N 0.879 121.265 120.300 0.143 0.000 2.881 451 Y HA -0.021 4.531 4.550 0.003 0.000 0.335 451 Y C 1.497 177.458 175.900 0.102 0.000 1.263 451 Y CA 0.584 58.784 58.100 0.166 0.000 1.572 451 Y CB -0.098 38.499 38.460 0.229 0.000 1.237 451 Y HN 0.487 nan 8.280 nan 0.000 0.568 452 C N 5.378 124.569 119.300 -0.181 0.000 4.331 452 C HA -0.264 4.198 4.460 0.003 0.000 0.293 452 C C 0.731 175.701 174.990 -0.034 0.000 1.436 452 C CA 0.782 59.671 59.018 -0.214 0.000 1.993 452 C CB -2.544 24.943 27.740 -0.421 0.000 1.266 452 C HN 1.037 nan 8.230 nan 0.000 0.795 453 D N -1.885 118.562 120.400 0.078 0.000 3.059 453 D HA -0.211 4.431 4.640 0.003 0.000 0.220 453 D C 0.934 177.273 176.300 0.065 0.000 1.169 453 D CA 1.880 55.951 54.000 0.118 0.000 0.902 453 D CB -0.787 40.102 40.800 0.147 0.000 1.116 453 D HN 0.859 nan 8.370 nan 0.000 0.417 454 Q N -2.035 117.792 119.800 0.045 0.000 2.330 454 Q HA 0.203 4.545 4.340 0.003 0.000 0.254 454 Q C 1.752 177.775 176.000 0.039 0.000 0.777 454 Q CA -0.326 55.493 55.803 0.027 0.000 0.972 454 Q CB 0.275 29.011 28.738 -0.004 0.000 1.236 454 Q HN 0.104 nan 8.270 nan 0.000 0.508 455 M N -0.382 119.262 119.600 0.073 0.000 2.394 455 M HA 0.083 4.565 4.480 0.003 0.000 0.264 455 M C 1.319 177.649 176.300 0.050 0.000 1.073 455 M CA 1.582 56.928 55.300 0.077 0.000 1.111 455 M CB -0.693 32.000 32.600 0.155 0.000 1.401 455 M HN 0.445 nan 8.290 nan 0.000 0.448 456 G N 2.233 111.069 108.800 0.061 0.000 2.168 456 G HA2 -0.264 3.698 3.960 0.003 0.000 0.263 456 G HA3 -0.264 3.698 3.960 0.003 0.000 0.263 456 G C 0.166 175.080 174.900 0.023 0.000 0.977 456 G CA 0.554 45.676 45.100 0.037 0.000 0.659 456 G HN 0.635 nan 8.290 nan 0.000 0.533 457 N N 0.272 118.992 118.700 0.034 0.000 2.482 457 N HA 0.294 5.036 4.740 0.003 0.000 0.260 457 N C 0.245 175.750 175.510 -0.008 0.000 1.236 457 N CA 0.037 53.087 53.050 0.000 0.000 0.938 457 N CB 1.008 39.493 38.487 -0.004 0.000 1.128 457 N HN 0.409 nan 8.380 nan 0.000 0.448 458 K N 0.194 120.565 120.400 -0.048 0.000 2.138 458 K HA 0.468 4.790 4.320 0.003 0.000 0.251 458 K C -0.085 176.428 176.600 -0.144 0.000 1.015 458 K CA -0.593 55.635 56.287 -0.098 0.000 0.917 458 K CB 0.697 33.150 32.500 -0.079 0.000 1.021 458 K HN 0.750 nan 8.250 nan 0.000 0.485 459 A N 0.585 123.166 122.820 -0.399 0.000 2.346 459 A HA 0.699 5.021 4.320 0.003 0.000 0.313 459 A C -0.754 176.570 177.584 -0.433 0.000 1.140 459 A CA -0.530 51.203 52.037 -0.507 0.000 0.826 459 A CB 1.354 19.718 19.000 -1.060 0.000 1.332 459 A HN 0.696 nan 8.150 nan 0.000 0.457 460 S N -1.198 114.455 115.700 -0.077 0.000 2.607 460 S HA 0.825 5.297 4.470 0.003 0.000 0.273 460 S C -1.057 173.769 174.600 0.376 0.000 1.148 460 S CA -0.542 57.742 58.200 0.139 0.000 0.833 460 S CB 1.075 64.363 63.200 0.146 0.000 1.130 460 S HN 1.608 nan 8.310 nan 0.000 0.470 461 Y N -0.729 119.779 120.300 0.346 0.000 2.602 461 Y HA 0.868 5.420 4.550 0.003 0.000 0.342 461 Y C -0.992 174.954 175.900 0.075 0.000 1.029 461 Y CA -1.618 56.593 58.100 0.185 0.000 1.080 461 Y CB 0.793 39.328 38.460 0.125 0.000 1.284 461 Y HN 0.697 nan 8.280 nan 0.000 0.485 462 I N 2.122 122.808 120.570 0.193 0.000 2.441 462 I HA 0.333 4.505 4.170 0.003 0.000 0.295 462 I C -0.616 175.600 176.117 0.164 0.000 0.994 462 I CA -0.701 60.579 61.300 -0.033 0.000 1.144 462 I CB 1.488 39.408 38.000 -0.133 0.000 1.314 462 I HN 0.709 nan 8.210 nan 0.000 0.445 463 H N 5.974 125.038 119.070 -0.010 0.000 2.467 463 H HA 0.591 5.148 4.556 0.003 0.000 0.326 463 H C -0.912 174.373 175.328 -0.071 0.000 1.094 463 H CA -0.860 55.190 56.048 0.003 0.000 1.253 463 H CB 1.661 31.489 29.762 0.109 0.000 1.439 463 H HN 0.275 nan 8.280 nan 0.000 0.479 464 L N 3.126 124.378 121.223 0.048 0.000 2.346 464 L HA 0.385 4.727 4.340 0.003 0.000 0.274 464 L C -0.452 176.409 176.870 -0.015 0.000 1.007 464 L CA -0.909 53.936 54.840 0.009 0.000 0.818 464 L CB 1.962 44.021 42.059 0.000 0.000 1.284 464 L HN 0.522 nan 8.230 nan 0.000 0.424 465 Q N 0.857 120.653 119.800 -0.006 0.000 2.365 465 Q HA 0.301 4.643 4.340 0.003 0.000 0.269 465 Q C 0.787 176.783 176.000 -0.008 0.000 1.061 465 Q CA -0.544 55.249 55.803 -0.017 0.000 0.816 465 Q CB 2.406 31.139 28.738 -0.009 0.000 1.325 465 Q HN 0.865 nan 8.270 nan 0.000 0.446 466 G N 1.101 109.894 108.800 -0.012 0.000 2.450 466 G HA2 -0.273 3.689 3.960 0.003 0.000 0.220 466 G HA3 -0.273 3.689 3.960 0.003 0.000 0.220 466 G C 1.272 176.172 174.900 0.001 0.000 1.130 466 G CA 1.281 46.378 45.100 -0.006 0.000 0.760 466 G HN 0.632 nan 8.290 nan 0.000 0.557 467 S N -1.403 114.297 115.700 0.001 0.000 2.558 467 S HA 0.172 4.644 4.470 0.003 0.000 0.217 467 S C 0.275 174.881 174.600 0.009 0.000 0.975 467 S CA 0.527 58.729 58.200 0.004 0.000 0.912 467 S CB 0.436 63.637 63.200 0.002 0.000 0.776 467 S HN 0.198 nan 8.310 nan 0.000 0.526 468 D N 0.194 120.601 120.400 0.012 0.000 2.312 468 D HA 0.194 4.836 4.640 0.003 0.000 0.229 468 D C -0.025 176.291 176.300 0.028 0.000 1.337 468 D CA -0.282 53.729 54.000 0.018 0.000 0.964 468 D CB 0.228 41.034 40.800 0.011 0.000 1.456 468 D HN 0.139 nan 8.370 nan 0.000 0.547 469 L N 2.155 123.409 121.223 0.052 0.000 2.627 469 L HA 0.239 4.581 4.340 0.003 0.000 0.233 469 L C 1.246 178.212 176.870 0.160 0.000 1.144 469 L CA 0.155 55.048 54.840 0.089 0.000 0.892 469 L CB -0.152 41.960 42.059 0.089 0.000 1.039 469 L HN 0.052 nan 8.230 nan 0.000 0.442 470 R N 1.655 122.201 120.500 0.075 0.000 2.590 470 R HA 0.141 4.483 4.340 0.003 0.000 0.274 470 R C -2.135 174.116 176.300 -0.082 0.000 1.061 470 R CA -1.534 54.558 56.100 -0.014 0.000 1.081 470 R CB -0.096 30.171 30.300 -0.054 0.000 0.984 470 R HN -0.098 nan 8.270 nan 0.000 0.448 471 P HA 0.043 nan 4.420 nan 0.000 0.280 471 P C -1.263 175.683 177.300 -0.590 0.000 1.244 471 P CA -0.198 62.661 63.100 -0.401 0.000 0.784 471 P CB 0.924 32.282 31.700 -0.571 0.000 0.913 472 Q N 2.180 121.633 119.800 -0.577 0.000 2.333 472 Q HA 0.449 4.791 4.340 0.003 0.000 0.265 472 Q C -0.864 174.611 176.000 -0.875 0.000 0.989 472 Q CA -0.484 54.977 55.803 -0.569 0.000 0.842 472 Q CB 1.223 29.797 28.738 -0.272 0.000 1.262 472 Q HN 0.382 nan 8.270 nan 0.000 0.451 473 F N 1.306 120.865 119.950 -0.652 0.000 2.404 473 F HA 0.329 4.858 4.527 0.003 0.000 0.339 473 F C 0.112 175.347 175.800 -0.941 0.000 1.105 473 F CA -0.483 57.063 58.000 -0.755 0.000 1.087 473 F CB 0.974 39.364 39.000 -1.016 0.000 1.143 473 F HN 0.483 nan 8.300 nan 0.000 0.491 474 H N 1.317 120.174 119.070 -0.356 0.000 2.800 474 H HA 0.311 4.869 4.556 0.003 0.000 0.322 474 H C -0.767 174.326 175.328 -0.391 0.000 0.979 474 H CA -0.777 54.986 56.048 -0.475 0.000 1.277 474 H CB 1.103 30.372 29.762 -0.822 0.000 1.484 474 H HN 0.574 nan 8.280 nan 0.000 0.512 475 Q N 2.695 122.469 119.800 -0.043 0.000 2.260 475 Q HA 0.449 4.791 4.340 0.003 0.000 0.242 475 Q C -0.845 175.270 176.000 0.193 0.000 0.932 475 Q CA -0.682 55.145 55.803 0.041 0.000 0.891 475 Q CB 1.634 30.397 28.738 0.043 0.000 1.222 475 Q HN 0.552 nan 8.270 nan 0.000 0.453 476 F N -2.454 117.509 119.950 0.023 0.000 2.686 476 F HA 0.695 5.223 4.527 0.003 0.000 0.311 476 F C -0.868 174.982 175.800 0.084 0.000 1.128 476 F CA -1.074 56.967 58.000 0.068 0.000 0.946 476 F CB 1.040 40.113 39.000 0.122 0.000 1.336 476 F HN 0.473 nan 8.300 nan 0.000 0.457 477 T N -0.465 114.210 114.554 0.201 0.000 2.926 477 T HA 0.860 5.212 4.350 0.003 0.000 0.289 477 T C -0.158 174.656 174.700 0.190 0.000 1.054 477 T CA -0.547 61.608 62.100 0.092 0.000 1.015 477 T CB 1.389 70.304 68.868 0.078 0.000 1.167 477 T HN 1.256 nan 8.240 nan 0.000 0.526 478 A N 0.877 123.778 122.820 0.135 0.000 2.425 478 A HA 0.600 4.922 4.320 0.003 0.000 0.242 478 A C 0.650 178.326 177.584 0.154 0.000 1.077 478 A CA -0.279 51.863 52.037 0.174 0.000 0.781 478 A CB -0.432 18.658 19.000 0.151 0.000 1.020 478 A HN 1.611 nan 8.150 nan 0.000 0.494 479 V N -0.679 119.336 119.914 0.168 0.000 3.103 479 V HA 0.764 4.886 4.120 0.003 0.000 0.318 479 V C -2.722 173.409 176.094 0.062 0.000 1.114 479 V CA -2.414 59.954 62.300 0.113 0.000 1.020 479 V CB 0.776 32.675 31.823 0.126 0.000 1.085 479 V HN 0.731 nan 8.190 nan 0.000 0.446 480 P HA 0.431 nan 4.420 nan 0.000 0.269 480 P C -1.207 175.982 177.300 -0.185 0.000 1.215 480 P CA 0.481 63.498 63.100 -0.138 0.000 0.780 480 P CB 0.092 31.727 31.700 -0.108 0.000 0.898 481 H N -1.015 117.925 119.070 -0.216 0.000 2.977 481 H HA 0.706 5.264 4.556 0.003 0.000 0.350 481 H C -2.779 172.333 175.328 -0.360 0.000 1.238 481 H CA -2.653 53.045 56.048 -0.583 0.000 1.124 481 H CB -0.809 28.703 29.762 -0.416 0.000 1.866 481 H HN 0.130 nan 8.280 nan 0.000 0.550 482 P HA 0.050 nan 4.420 nan 0.000 0.269 482 P C -0.255 177.223 177.300 0.297 0.000 1.217 482 P CA -0.326 62.810 63.100 0.059 0.000 0.783 482 P CB 0.460 32.223 31.700 0.106 0.000 0.898 483 N N 1.276 120.071 118.700 0.158 0.000 2.971 483 N HA 0.132 4.874 4.740 0.003 0.000 0.294 483 N C -1.375 174.209 175.510 0.124 0.000 1.210 483 N CA 0.146 53.281 53.050 0.142 0.000 1.157 483 N CB -0.728 37.793 38.487 0.057 0.000 1.450 483 N HN 0.013 nan 8.380 nan 0.000 0.527 484 V N 3.275 123.289 119.914 0.165 0.000 2.487 484 V HA 0.347 4.469 4.120 0.003 0.000 0.298 484 V C -0.009 176.053 176.094 -0.053 0.000 1.028 484 V CA -1.092 61.201 62.300 -0.012 0.000 0.860 484 V CB 1.709 33.458 31.823 -0.124 0.000 0.991 484 V HN 0.242 nan 8.190 nan 0.000 0.427 485 K N 4.511 124.856 120.400 -0.091 0.000 2.202 485 K HA 0.419 4.741 4.320 0.003 0.000 0.264 485 K C -2.546 173.978 176.600 -0.127 0.000 1.010 485 K CA -2.504 53.743 56.287 -0.068 0.000 0.940 485 K CB 0.360 32.819 32.500 -0.069 0.000 0.983 485 K HN 0.312 nan 8.250 nan 0.000 0.475 486 P HA 0.038 nan 4.420 nan 0.000 0.267 486 P C 0.249 177.495 177.300 -0.090 0.000 1.200 486 P CA 0.057 63.096 63.100 -0.100 0.000 0.772 486 P CB 0.329 31.975 31.700 -0.090 0.000 0.855 487 M N 1.058 120.623 119.600 -0.059 0.000 2.907 487 M HA -0.305 4.177 4.480 0.003 0.000 0.186 487 M C 1.125 177.380 176.300 -0.076 0.000 0.631 487 M CA 1.238 56.525 55.300 -0.022 0.000 0.700 487 M CB -1.946 30.645 32.600 -0.015 0.000 2.523 487 M HN 0.427 nan 8.290 nan 0.000 0.323 488 A N -0.977 121.734 122.820 -0.182 0.000 1.986 488 A HA -0.168 4.154 4.320 0.003 0.000 0.220 488 A C 1.436 178.787 177.584 -0.387 0.000 1.171 488 A CA 2.182 54.011 52.037 -0.346 0.000 0.640 488 A CB -0.701 17.963 19.000 -0.560 0.000 0.811 488 A HN 0.770 nan 8.150 nan 0.000 0.451 489 Y N -1.023 119.233 120.300 -0.072 0.000 2.457 489 Y HA 0.532 5.083 4.550 0.003 0.000 0.263 489 Y C 1.496 177.366 175.900 -0.051 0.000 1.164 489 Y CA -0.316 57.745 58.100 -0.065 0.000 1.274 489 Y CB -0.316 38.100 38.460 -0.072 0.000 1.097 489 Y HN 0.356 nan 8.280 nan 0.000 0.523 490 A N 0.000 122.861 122.820 0.068 0.000 2.254 490 A HA 0.000 4.322 4.320 0.003 0.000 0.244 490 A CA 0.000 52.058 52.037 0.035 0.000 0.836 490 A CB 0.000 19.023 19.000 0.038 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486