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 1xmy_1_A DATA FIRST_RESID 163 DATA SEQUENCE EDHLAKELED LNKWGLNIFN VAGYSHNRPL TXIMYAIFQE RDLLKTFRIS DATA SEQUENCE SDTFITYMMT LEDHYHSDVA YHNSLHAADV AQSTHVLLST PALDAVFTDL DATA SEQUENCE EILAAIFAAA IHDVDHPGVS NQFLINTNSE LALMYNDESV LENHHLAVGF DATA SEQUENCE KLLQEEHXDI FMNLTKKQRQ TLRKMVIDMV LATDMSKHMS LLADLKTMVE DATA SEQUENCE TKKVTSSGVL LLDNYTDRIQ VLRNMVHCAD LSNPTKSLEL YRQWTDRIME DATA SEQUENCE EFFQQGDKER ERGMEISPMC DKHTASVEKS QVGFIDYIVH PLWETWADLV DATA SEQUENCE QPDAQDILDT LEDNRNWYQS MIP 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 163 E HA 0.000 nan 4.350 nan 0.000 0.291 163 E C 0.000 176.491 176.600 -0.182 0.000 1.382 163 E CA 0.000 56.333 56.400 -0.112 0.000 0.976 163 E CB 0.000 29.637 29.700 -0.106 0.000 0.812 164 D N -0.303 119.933 120.400 -0.273 0.000 2.183 164 D HA -0.140 4.500 4.640 0.000 0.000 0.203 164 D C 1.452 177.483 176.300 -0.449 0.000 0.969 164 D CA 1.549 55.347 54.000 -0.336 0.000 0.842 164 D CB -0.444 40.137 40.800 -0.365 0.000 0.957 164 D HN 0.390 nan 8.370 nan 0.000 0.484 165 H N -0.387 118.400 119.070 -0.470 0.000 2.462 165 H HA 0.068 4.624 4.556 0.000 0.000 0.292 165 H C 2.041 177.054 175.328 -0.525 0.000 1.049 165 H CA 0.562 56.203 56.048 -0.678 0.000 1.334 165 H CB 0.003 28.876 29.762 -1.481 0.000 1.404 165 H HN 0.159 nan 8.280 nan 0.000 0.544 166 L N 1.178 122.202 121.223 -0.330 0.000 2.017 166 L HA -0.053 4.287 4.340 0.000 0.000 0.208 166 L C 2.515 179.389 176.870 0.006 0.000 1.073 166 L CA 1.882 56.710 54.840 -0.019 0.000 0.745 166 L CB -0.890 41.179 42.059 0.017 0.000 0.894 166 L HN 0.140 nan 8.230 nan 0.000 0.432 167 A N -0.846 121.949 122.820 -0.042 0.000 1.930 167 A HA -0.215 4.105 4.320 0.000 0.000 0.217 167 A C 2.437 180.021 177.584 0.000 0.000 1.175 167 A CA 1.730 53.760 52.037 -0.012 0.000 0.627 167 A CB -0.624 18.358 19.000 -0.030 0.000 0.815 167 A HN 0.456 nan 8.150 nan 0.000 0.443 168 K N -0.470 119.918 120.400 -0.018 0.000 2.063 168 K HA -0.223 4.097 4.320 0.000 0.000 0.208 168 K C 2.003 178.634 176.600 0.052 0.000 1.048 168 K CA 1.873 58.168 56.287 0.013 0.000 0.928 168 K CB -0.093 32.414 32.500 0.012 0.000 0.713 168 K HN 0.419 nan 8.250 nan 0.000 0.442 169 E N 0.933 121.181 120.200 0.079 0.000 2.072 169 E HA -0.075 4.276 4.350 0.000 0.000 0.191 169 E C 1.811 178.463 176.600 0.086 0.000 0.985 169 E CA 0.916 57.380 56.400 0.108 0.000 0.801 169 E CB -0.133 29.670 29.700 0.172 0.000 0.750 169 E HN 0.293 nan 8.360 nan 0.000 0.452 170 L N 0.506 121.775 121.223 0.076 0.000 2.633 170 L HA -0.037 4.303 4.340 0.000 0.000 0.235 170 L C 2.005 178.915 176.870 0.067 0.000 1.163 170 L CA 0.575 55.458 54.840 0.071 0.000 0.859 170 L CB -0.275 41.824 42.059 0.067 0.000 0.973 170 L HN 0.201 nan 8.230 nan 0.000 0.451 171 E N 0.283 120.519 120.200 0.061 0.000 2.106 171 E HA -0.191 4.159 4.350 0.000 0.000 0.192 171 E C 0.906 177.548 176.600 0.070 0.000 0.984 171 E CA 0.879 57.313 56.400 0.057 0.000 0.806 171 E CB 0.220 29.948 29.700 0.047 0.000 0.750 171 E HN 0.365 nan 8.360 nan 0.000 0.458 172 D N 0.195 120.640 120.400 0.076 0.000 2.338 172 D HA -0.054 4.586 4.640 0.000 0.000 0.239 172 D C 1.397 177.763 176.300 0.109 0.000 1.095 172 D CA -0.015 54.037 54.000 0.087 0.000 0.888 172 D CB 0.120 40.968 40.800 0.081 0.000 0.899 172 D HN 0.088 nan 8.370 nan 0.000 0.525 173 L N 0.846 122.140 121.223 0.119 0.000 2.021 173 L HA -0.187 4.153 4.340 0.000 0.000 0.215 173 L C 0.967 177.995 176.870 0.264 0.000 1.074 173 L CA 1.721 56.658 54.840 0.162 0.000 0.760 173 L CB -0.364 41.781 42.059 0.142 0.000 0.889 173 L HN -0.034 nan 8.230 nan 0.000 0.433 174 N N 0.212 119.049 118.700 0.229 0.000 2.322 174 N HA 0.102 4.842 4.740 0.000 0.000 0.216 174 N C -0.517 175.060 175.510 0.112 0.000 1.144 174 N CA 0.302 53.452 53.050 0.167 0.000 0.830 174 N CB 0.084 38.646 38.487 0.125 0.000 1.034 174 N HN 0.459 nan 8.380 nan 0.000 0.484 175 K N -1.148 119.342 120.400 0.151 0.000 2.426 175 K HA 0.163 4.484 4.320 0.000 0.000 0.251 175 K C 0.039 176.780 176.600 0.234 0.000 0.941 175 K CA -0.777 55.614 56.287 0.174 0.000 0.808 175 K CB 2.069 34.650 32.500 0.135 0.000 1.265 175 K HN 0.000 nan 8.250 nan 0.000 0.432 176 W N 2.033 123.349 121.300 0.028 0.000 2.402 176 W HA -0.100 4.560 4.660 0.000 0.000 0.286 176 W C 1.202 177.743 176.519 0.037 0.000 1.221 176 W CA 1.957 59.315 57.345 0.022 0.000 1.257 176 W CB 0.285 29.740 29.460 -0.008 0.000 1.120 176 W HN 0.938 nan 8.180 nan 0.000 0.551 177 G N 1.127 110.029 108.800 0.169 0.000 2.509 177 G HA2 -0.189 3.772 3.960 0.000 0.000 0.218 177 G HA3 -0.189 3.772 3.960 0.000 0.000 0.218 177 G C 0.681 175.610 174.900 0.049 0.000 1.124 177 G CA -0.205 44.948 45.100 0.088 0.000 0.776 177 G HN 0.132 nan 8.290 nan 0.000 0.547 178 L N 0.826 122.078 121.223 0.048 0.000 2.640 178 L HA -0.020 4.320 4.340 0.000 0.000 0.300 178 L C -0.060 176.828 176.870 0.031 0.000 1.259 178 L CA 0.130 54.996 54.840 0.043 0.000 0.879 178 L CB 0.452 42.536 42.059 0.043 0.000 1.125 178 L HN 0.127 nan 8.230 nan 0.000 0.507 179 N N 4.390 123.122 118.700 0.053 0.000 2.518 179 N HA 0.111 4.851 4.740 0.000 0.000 0.254 179 N C 0.392 175.928 175.510 0.043 0.000 0.979 179 N CA -0.485 52.614 53.050 0.081 0.000 0.930 179 N CB 1.074 39.617 38.487 0.093 0.000 1.152 179 N HN 0.664 nan 8.380 nan 0.000 0.505 180 I N 3.582 124.133 120.570 -0.032 0.000 2.493 180 I HA 0.012 4.182 4.170 0.000 0.000 0.254 180 I C 1.064 176.964 176.117 -0.361 0.000 1.160 180 I CA 0.958 62.136 61.300 -0.204 0.000 1.445 180 I CB -0.351 37.517 38.000 -0.220 0.000 1.086 180 I HN 0.482 nan 8.210 nan 0.000 0.433 181 F N 0.493 120.348 119.950 -0.158 0.000 2.113 181 F HA -0.190 4.337 4.527 0.000 0.000 0.297 181 F C 2.307 177.968 175.800 -0.233 0.000 1.103 181 F CA 1.286 59.153 58.000 -0.221 0.000 1.248 181 F CB -1.242 37.596 39.000 -0.270 0.000 0.999 181 F HN 0.109 nan 8.300 nan 0.000 0.475 182 N N 0.667 119.355 118.700 -0.020 0.000 2.061 182 N HA -0.175 4.565 4.740 0.000 0.000 0.193 182 N C 2.207 177.590 175.510 -0.211 0.000 1.030 182 N CA 1.744 54.695 53.050 -0.164 0.000 0.856 182 N CB -1.068 37.436 38.487 0.029 0.000 1.023 182 N HN 0.328 nan 8.380 nan 0.000 0.424 183 V N -0.524 119.367 119.914 -0.039 0.000 2.626 183 V HA 0.037 4.158 4.120 0.000 0.000 0.252 183 V C 1.975 178.029 176.094 -0.067 0.000 1.067 183 V CA 1.726 64.037 62.300 0.018 0.000 1.081 183 V CB -0.810 31.035 31.823 0.037 0.000 0.686 183 V HN 0.240 nan 8.190 nan 0.000 0.468 184 A N 1.102 123.835 122.820 -0.145 0.000 1.873 184 A HA 0.087 4.407 4.320 0.000 0.000 0.215 184 A C 2.413 179.900 177.584 -0.162 0.000 1.186 184 A CA 1.680 53.629 52.037 -0.148 0.000 0.616 184 A CB -1.547 17.345 19.000 -0.180 0.000 0.823 184 A HN 0.770 nan 8.150 nan 0.000 0.442 185 G N -2.135 106.501 108.800 -0.272 0.000 2.470 185 G HA2 -0.131 3.829 3.960 0.000 0.000 0.220 185 G HA3 -0.131 3.829 3.960 0.000 0.000 0.220 185 G C 1.038 175.749 174.900 -0.315 0.000 1.121 185 G CA 1.025 45.913 45.100 -0.354 0.000 0.766 185 G HN 0.550 nan 8.290 nan 0.000 0.553 186 Y N 0.497 120.751 120.300 -0.076 0.000 2.485 186 Y HA 0.267 4.817 4.550 0.000 0.000 0.260 186 Y C 1.737 177.533 175.900 -0.174 0.000 1.173 186 Y CA -0.511 57.531 58.100 -0.098 0.000 1.252 186 Y CB 0.261 38.706 38.460 -0.024 0.000 1.123 186 Y HN 0.214 nan 8.280 nan 0.000 0.524 187 S N -2.088 113.570 115.700 -0.070 0.000 2.952 187 S HA 0.173 4.643 4.470 0.000 0.000 0.251 187 S C -0.453 174.099 174.600 -0.080 0.000 1.021 187 S CA -0.340 57.802 58.200 -0.097 0.000 1.067 187 S CB -0.535 62.655 63.200 -0.017 0.000 1.002 187 S HN 0.406 nan 8.310 nan 0.000 0.574 188 H N 1.647 120.725 119.070 0.012 0.000 2.819 188 H HA -0.147 4.410 4.556 0.000 0.000 0.315 188 H C 0.170 175.482 175.328 -0.027 0.000 1.242 188 H CA 0.801 56.845 56.048 -0.007 0.000 1.157 188 H CB -2.314 27.443 29.762 -0.008 0.000 1.451 188 H HN 0.729 nan 8.280 nan 0.000 0.430 189 N N -0.356 118.360 118.700 0.028 0.000 2.740 189 N HA -0.200 4.540 4.740 0.000 0.000 0.248 189 N C 0.022 175.518 175.510 -0.024 0.000 1.062 189 N CA 1.075 54.117 53.050 -0.014 0.000 0.704 189 N CB -0.270 38.216 38.487 -0.003 0.000 0.968 189 N HN 0.532 nan 8.380 nan 0.000 0.547 190 R N -0.622 119.863 120.500 -0.026 0.000 2.834 190 R HA 0.146 4.486 4.340 0.000 0.000 0.362 190 R C -1.718 174.546 176.300 -0.060 0.000 1.147 190 R CA -1.225 54.850 56.100 -0.041 0.000 1.125 190 R CB 0.737 31.029 30.300 -0.015 0.000 1.361 190 R HN 0.218 nan 8.270 nan 0.000 0.598 191 P HA -0.230 nan 4.420 nan 0.000 0.216 191 P C 1.350 178.596 177.300 -0.091 0.000 1.157 191 P CA 0.978 64.019 63.100 -0.098 0.000 0.880 191 P CB 0.322 31.931 31.700 -0.151 0.000 0.791 192 L N -0.805 120.339 121.223 -0.132 0.000 2.042 192 L HA -0.064 4.276 4.340 0.000 0.000 0.210 192 L C 1.138 177.961 176.870 -0.080 0.000 1.076 192 L CA 1.800 56.556 54.840 -0.140 0.000 0.749 192 L CB -1.569 40.351 42.059 -0.232 0.000 0.893 192 L HN -0.062 nan 8.230 nan 0.000 0.432 196 M N -0.273 119.399 119.600 0.121 0.000 2.132 196 M HA -0.088 4.392 4.480 0.000 0.000 0.263 196 M C 2.222 178.703 176.300 0.301 0.000 1.065 196 M CA 1.961 57.374 55.300 0.189 0.000 1.122 196 M CB -1.173 31.491 32.600 0.107 0.000 1.365 196 M HN 0.424 nan 8.290 nan 0.000 0.411 197 Y N 1.159 121.603 120.300 0.241 0.000 2.128 197 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 197 Y C 2.364 178.348 175.900 0.140 0.000 1.154 197 Y CA 2.140 60.402 58.100 0.269 0.000 1.149 197 Y CB -0.406 38.198 38.460 0.240 0.000 0.976 197 Y HN 0.216 nan 8.280 nan 0.000 0.505 198 A N 0.315 123.197 122.820 0.103 0.000 1.902 198 A HA -0.173 4.147 4.320 0.000 0.000 0.217 198 A C 2.301 179.846 177.584 -0.065 0.000 1.181 198 A CA 1.901 53.933 52.037 -0.007 0.000 0.623 198 A CB -1.164 17.863 19.000 0.045 0.000 0.818 198 A HN 0.574 nan 8.150 nan 0.000 0.443 199 I N -1.662 118.887 120.570 -0.036 0.000 2.194 199 I HA -0.288 3.883 4.170 0.000 0.000 0.246 199 I C 2.296 178.432 176.117 0.032 0.000 1.093 199 I CA 1.478 62.711 61.300 -0.113 0.000 1.355 199 I CB -0.372 37.592 38.000 -0.059 0.000 1.046 199 I HN 0.288 nan 8.210 nan 0.000 0.413 200 F N 0.943 120.781 119.950 -0.186 0.000 2.098 200 F HA -0.177 4.350 4.527 0.000 0.000 0.294 200 F C 2.723 178.381 175.800 -0.238 0.000 1.107 200 F CA 1.202 59.068 58.000 -0.223 0.000 1.234 200 F CB -1.058 37.687 39.000 -0.425 0.000 1.002 200 F HN 0.057 nan 8.300 nan 0.000 0.472 201 Q N -0.123 119.577 119.800 -0.168 0.000 2.062 201 Q HA -0.316 4.024 4.340 0.000 0.000 0.209 201 Q C 2.161 178.102 176.000 -0.099 0.000 0.996 201 Q CA 2.200 57.891 55.803 -0.188 0.000 0.859 201 Q CB -0.427 28.147 28.738 -0.273 0.000 0.920 201 Q HN 0.305 nan 8.270 nan 0.000 0.415 202 E N 0.948 121.103 120.200 -0.076 0.000 2.048 202 E HA -0.206 4.144 4.350 0.000 0.000 0.202 202 E C 1.526 178.119 176.600 -0.011 0.000 1.021 202 E CA 1.669 58.055 56.400 -0.022 0.000 0.825 202 E CB -0.025 29.675 29.700 -0.000 0.000 0.756 202 E HN 0.201 nan 8.360 nan 0.000 0.454 203 R N 0.110 120.588 120.500 -0.036 0.000 2.313 203 R HA 0.039 4.379 4.340 0.000 0.000 0.199 203 R C 0.003 176.254 176.300 -0.082 0.000 0.958 203 R CA 0.680 56.755 56.100 -0.042 0.000 1.047 203 R CB 0.063 30.325 30.300 -0.063 0.000 0.955 203 R HN 0.208 nan 8.270 nan 0.000 0.481 204 D N 0.312 120.658 120.400 -0.090 0.000 2.870 204 D HA -0.190 4.450 4.640 0.000 0.000 0.228 204 D C 0.686 176.920 176.300 -0.111 0.000 1.147 204 D CA 0.574 54.518 54.000 -0.092 0.000 0.757 204 D CB -0.959 39.794 40.800 -0.078 0.000 1.091 204 D HN 0.297 nan 8.370 nan 0.000 0.429 205 L N -0.247 120.888 121.223 -0.147 0.000 2.093 205 L HA -0.125 4.215 4.340 0.000 0.000 0.208 205 L C 2.702 179.607 176.870 0.059 0.000 1.085 205 L CA 0.859 55.639 54.840 -0.100 0.000 0.755 205 L CB -0.239 41.535 42.059 -0.474 0.000 0.904 205 L HN 0.204 nan 8.230 nan 0.000 0.435 206 L N -0.569 120.674 121.223 0.033 0.000 2.056 206 L HA -0.189 4.151 4.340 0.000 0.000 0.207 206 L C 2.611 179.496 176.870 0.025 0.000 1.078 206 L CA 1.264 56.133 54.840 0.048 0.000 0.749 206 L CB -0.646 41.396 42.059 -0.028 0.000 0.901 206 L HN 0.218 nan 8.230 nan 0.000 0.433 207 K N -0.289 120.096 120.400 -0.025 0.000 2.057 207 K HA -0.114 4.207 4.320 0.000 0.000 0.207 207 K C 2.144 178.690 176.600 -0.089 0.000 1.049 207 K CA 1.776 58.036 56.287 -0.045 0.000 0.931 207 K CB -0.356 32.109 32.500 -0.058 0.000 0.714 207 K HN 0.264 nan 8.250 nan 0.000 0.440 208 T N 0.642 115.094 114.554 -0.170 0.000 2.812 208 T HA -0.058 4.292 4.350 0.000 0.000 0.264 208 T C 0.887 175.281 174.700 -0.511 0.000 1.042 208 T CA 1.102 62.955 62.100 -0.411 0.000 1.140 208 T CB -0.086 68.415 68.868 -0.612 0.000 0.870 208 T HN 0.055 nan 8.240 nan 0.000 0.445 209 F N 1.275 121.231 119.950 0.010 0.000 2.819 209 F HA 0.434 4.961 4.527 -0.000 0.000 0.294 209 F C 0.635 176.466 175.800 0.051 0.000 1.166 209 F CA -0.980 57.045 58.000 0.041 0.000 1.374 209 F CB -0.596 38.449 39.000 0.075 0.000 0.956 209 F HN -0.131 nan 8.300 nan 0.000 0.509 210 R N 0.907 121.483 120.500 0.127 0.000 3.118 210 R HA -0.206 4.135 4.340 0.000 0.000 0.238 210 R C -0.634 175.738 176.300 0.119 0.000 0.884 210 R CA 0.382 56.538 56.100 0.094 0.000 0.601 210 R CB -2.027 28.317 30.300 0.072 0.000 1.009 210 R HN 0.384 nan 8.270 nan 0.000 0.478 211 I N 0.208 120.859 120.570 0.135 0.000 2.315 211 I HA 0.082 4.252 4.170 0.000 0.000 0.291 211 I C 1.079 177.256 176.117 0.099 0.000 1.006 211 I CA -0.420 60.956 61.300 0.128 0.000 1.265 211 I CB 1.646 39.742 38.000 0.160 0.000 1.387 211 I HN 0.179 nan 8.210 nan 0.000 0.475 212 S N 3.920 119.677 115.700 0.096 0.000 2.568 212 S HA -0.012 4.459 4.470 0.000 0.000 0.282 212 S C 1.329 176.020 174.600 0.152 0.000 1.338 212 S CA -0.004 58.255 58.200 0.099 0.000 1.045 212 S CB 1.128 64.375 63.200 0.079 0.000 0.873 212 S HN 0.710 nan 8.310 nan 0.000 0.516 213 S N 2.661 118.455 115.700 0.157 0.000 2.371 213 S HA -0.077 4.393 4.470 0.000 0.000 0.224 213 S C 1.238 175.975 174.600 0.227 0.000 1.029 213 S CA 1.503 59.840 58.200 0.229 0.000 0.978 213 S CB -0.700 62.626 63.200 0.210 0.000 0.833 213 S HN 0.841 nan 8.310 nan 0.000 0.466 214 D N 1.068 121.561 120.400 0.155 0.000 2.087 214 D HA -0.077 4.563 4.640 0.000 0.000 0.192 214 D C 2.132 178.528 176.300 0.159 0.000 0.993 214 D CA 1.854 55.934 54.000 0.133 0.000 0.828 214 D CB -1.107 39.766 40.800 0.121 0.000 0.968 214 D HN 0.390 nan 8.370 nan 0.000 0.448 215 T N 0.507 115.159 114.554 0.163 0.000 2.699 215 T HA -0.197 4.153 4.350 0.000 0.000 0.268 215 T C 1.765 176.576 174.700 0.185 0.000 1.036 215 T CA 0.973 63.168 62.100 0.157 0.000 1.147 215 T CB -0.544 68.387 68.868 0.105 0.000 0.862 215 T HN 0.121 nan 8.240 nan 0.000 0.446 216 F N 1.883 121.867 119.950 0.057 0.000 2.102 216 F HA -0.069 4.458 4.527 0.000 0.000 0.298 216 F C 1.949 177.792 175.800 0.071 0.000 1.105 216 F CA 0.936 58.965 58.000 0.047 0.000 1.239 216 F CB -0.289 38.740 39.000 0.049 0.000 0.991 216 F HN 0.011 nan 8.300 nan 0.000 0.474 217 I N 0.086 120.738 120.570 0.137 0.000 2.226 217 I HA -0.257 3.913 4.170 0.000 0.000 0.245 217 I C 2.286 178.355 176.117 -0.079 0.000 1.100 217 I CA 1.749 63.030 61.300 -0.031 0.000 1.374 217 I CB -2.168 35.817 38.000 -0.026 0.000 1.057 217 I HN 0.164 nan 8.210 nan 0.000 0.413 218 T N 0.587 115.139 114.554 -0.005 0.000 2.720 218 T HA -0.250 4.100 4.350 0.000 0.000 0.268 218 T C 1.900 176.572 174.700 -0.046 0.000 1.037 218 T CA 1.590 63.684 62.100 -0.011 0.000 1.144 218 T CB -0.687 68.213 68.868 0.054 0.000 0.864 218 T HN 0.326 nan 8.240 nan 0.000 0.444 219 Y N 1.425 121.648 120.300 -0.128 0.000 2.145 219 Y HA -0.162 4.388 4.550 0.000 0.000 0.286 219 Y C 2.322 178.100 175.900 -0.204 0.000 1.145 219 Y CA 1.302 59.307 58.100 -0.158 0.000 1.148 219 Y CB -0.291 38.046 38.460 -0.205 0.000 0.981 219 Y HN 0.006 nan 8.280 nan 0.000 0.507 220 M N -0.387 119.033 119.600 -0.300 0.000 2.099 220 M HA -0.235 4.245 4.480 0.000 0.000 0.262 220 M C 2.277 178.422 176.300 -0.258 0.000 1.067 220 M CA 1.640 56.734 55.300 -0.343 0.000 1.124 220 M CB -1.167 31.170 32.600 -0.437 0.000 1.353 220 M HN 0.436 nan 8.290 nan 0.000 0.410 221 M N -0.675 118.805 119.600 -0.200 0.000 2.065 221 M HA -0.224 4.256 4.480 0.000 0.000 0.259 221 M C 2.122 178.348 176.300 -0.124 0.000 1.069 221 M CA 1.918 57.136 55.300 -0.136 0.000 1.110 221 M CB -0.877 31.657 32.600 -0.109 0.000 1.328 221 M HN 0.273 nan 8.290 nan 0.000 0.405 222 T N 1.284 115.751 114.554 -0.145 0.000 2.635 222 T HA -0.199 4.151 4.350 0.000 0.000 0.267 222 T C 1.675 176.378 174.700 0.006 0.000 1.040 222 T CA 1.631 63.680 62.100 -0.085 0.000 1.156 222 T CB -0.443 68.362 68.868 -0.106 0.000 0.863 222 T HN 0.284 nan 8.240 nan 0.000 0.430 223 L N 1.096 122.198 121.223 -0.202 0.000 2.017 223 L HA -0.083 4.257 4.340 0.000 0.000 0.208 223 L C 2.525 179.449 176.870 0.090 0.000 1.073 223 L CA 2.142 56.895 54.840 -0.145 0.000 0.745 223 L CB -0.537 41.280 42.059 -0.404 0.000 0.894 223 L HN 0.297 nan 8.230 nan 0.000 0.432 224 E N -0.740 119.465 120.200 0.008 0.000 2.085 224 E HA -0.315 4.036 4.350 0.000 0.000 0.194 224 E C 1.688 178.341 176.600 0.087 0.000 0.994 224 E CA 1.659 58.077 56.400 0.030 0.000 0.801 224 E CB -0.207 29.449 29.700 -0.073 0.000 0.743 224 E HN 0.584 nan 8.360 nan 0.000 0.453 225 D N -1.381 119.028 120.400 0.015 0.000 2.371 225 D HA -0.078 4.562 4.640 0.000 0.000 0.221 225 D C 0.938 177.186 176.300 -0.086 0.000 0.986 225 D CA 0.660 54.636 54.000 -0.040 0.000 0.899 225 D CB 0.053 40.785 40.800 -0.114 0.000 0.902 225 D HN 0.345 nan 8.370 nan 0.000 0.530 226 H N -1.971 117.137 119.070 0.062 0.000 2.544 226 H HA 0.135 4.691 4.556 0.000 0.000 0.269 226 H C -0.198 175.188 175.328 0.096 0.000 0.970 226 H CA 0.169 56.251 56.048 0.057 0.000 1.219 226 H CB 0.148 29.887 29.762 -0.038 0.000 1.421 226 H HN 0.102 nan 8.280 nan 0.000 0.555 227 Y N 1.433 121.799 120.300 0.109 0.000 2.402 227 Y HA 0.025 4.575 4.550 0.000 0.000 0.333 227 Y C 0.387 176.390 175.900 0.170 0.000 1.076 227 Y CA -0.152 57.989 58.100 0.068 0.000 1.299 227 Y CB 0.107 38.564 38.460 -0.004 0.000 1.197 227 Y HN 0.257 nan 8.280 nan 0.000 0.517 228 H N 1.539 120.714 119.070 0.176 0.000 2.955 228 H HA 0.030 4.587 4.556 0.000 0.000 0.290 228 H C 0.947 176.342 175.328 0.111 0.000 1.047 228 H CA 0.062 56.182 56.048 0.120 0.000 1.484 228 H CB 0.772 30.606 29.762 0.121 0.000 1.501 228 H HN 0.777 nan 8.280 nan 0.000 0.521 229 S N 1.740 117.551 115.700 0.186 0.000 2.555 229 S HA -0.146 4.324 4.470 0.000 0.000 0.230 229 S C 0.999 175.654 174.600 0.093 0.000 0.978 229 S CA 0.663 58.928 58.200 0.107 0.000 0.934 229 S CB 0.034 63.266 63.200 0.055 0.000 0.766 229 S HN 0.758 nan 8.310 nan 0.000 0.533 230 D N 0.567 121.034 120.400 0.112 0.000 2.424 230 D HA 0.168 4.808 4.640 0.000 0.000 0.220 230 D C -0.180 176.191 176.300 0.118 0.000 1.150 230 D CA -0.337 53.716 54.000 0.088 0.000 0.831 230 D CB 0.073 40.907 40.800 0.057 0.000 0.981 230 D HN 0.258 nan 8.370 nan 0.000 0.500 231 V N 1.379 121.388 119.914 0.157 0.000 2.350 231 V HA 0.418 4.538 4.120 0.000 0.000 0.276 231 V C 1.443 177.618 176.094 0.135 0.000 1.028 231 V CA -0.275 62.129 62.300 0.173 0.000 0.860 231 V CB 1.158 33.123 31.823 0.237 0.000 0.990 231 V HN 0.245 nan 8.190 nan 0.000 0.453 232 A N 4.974 127.870 122.820 0.126 0.000 1.873 232 A HA -0.236 4.084 4.320 0.000 0.000 0.218 232 A C 1.834 179.487 177.584 0.115 0.000 1.193 232 A CA 2.384 54.486 52.037 0.108 0.000 0.629 232 A CB -0.520 18.543 19.000 0.105 0.000 0.826 232 A HN 0.934 nan 8.150 nan 0.000 0.447 233 Y N -0.968 119.325 120.300 -0.013 0.000 2.353 233 Y HA 0.121 4.671 4.550 0.000 0.000 0.294 233 Y C 1.271 177.049 175.900 -0.203 0.000 1.135 233 Y CA 1.088 59.111 58.100 -0.129 0.000 1.176 233 Y CB 0.145 38.413 38.460 -0.321 0.000 1.124 233 Y HN 0.426 nan 8.280 nan 0.000 0.537 234 H N 1.476 120.538 119.070 -0.012 0.000 2.820 234 H HA 0.160 4.716 4.556 0.000 0.000 0.291 234 H C -0.472 174.902 175.328 0.077 0.000 1.412 234 H CA -0.249 55.746 56.048 -0.089 0.000 1.176 234 H CB -1.007 28.463 29.762 -0.485 0.000 1.467 234 H HN 0.425 nan 8.280 nan 0.000 0.517 235 N N -1.258 117.504 118.700 0.103 0.000 2.495 235 N HA 0.032 4.772 4.740 0.000 0.000 0.294 235 N C 1.239 176.704 175.510 -0.074 0.000 1.276 235 N CA -0.178 52.941 53.050 0.114 0.000 0.973 235 N CB 0.331 38.846 38.487 0.046 0.000 1.143 235 N HN 0.059 nan 8.380 nan 0.000 0.589 236 S N -1.344 114.240 115.700 -0.193 0.000 2.469 236 S HA -0.118 4.352 4.470 0.000 0.000 0.238 236 S C 1.561 175.926 174.600 -0.391 0.000 0.998 236 S CA 0.300 58.188 58.200 -0.520 0.000 0.957 236 S CB -0.561 62.446 63.200 -0.323 0.000 0.764 236 S HN 0.464 nan 8.310 nan 0.000 0.514 237 L N 1.621 122.710 121.223 -0.223 0.000 2.046 237 L HA -0.036 4.305 4.340 0.000 0.000 0.208 237 L C 2.497 179.311 176.870 -0.093 0.000 1.077 237 L CA 2.084 56.821 54.840 -0.171 0.000 0.747 237 L CB -0.806 41.148 42.059 -0.175 0.000 0.896 237 L HN 0.487 nan 8.230 nan 0.000 0.432 238 H N -0.787 118.154 119.070 -0.215 0.000 2.363 238 H HA -0.008 4.548 4.556 0.000 0.000 0.301 238 H C 2.065 177.256 175.328 -0.229 0.000 1.074 238 H CA 1.526 57.376 56.048 -0.330 0.000 1.354 238 H CB -0.131 29.284 29.762 -0.578 0.000 1.397 238 H HN 0.347 nan 8.280 nan 0.000 0.516 239 A N 1.053 123.614 122.820 -0.431 0.000 1.908 239 A HA -0.132 4.189 4.320 0.000 0.000 0.218 239 A C 2.626 180.044 177.584 -0.277 0.000 1.181 239 A CA 1.966 53.781 52.037 -0.369 0.000 0.627 239 A CB -1.436 17.182 19.000 -0.636 0.000 0.818 239 A HN 0.638 nan 8.150 nan 0.000 0.445 240 A N -0.223 122.431 122.820 -0.277 0.000 1.933 240 A HA -0.184 4.136 4.320 0.000 0.000 0.218 240 A C 1.854 179.349 177.584 -0.147 0.000 1.175 240 A CA 2.177 54.107 52.037 -0.178 0.000 0.628 240 A CB -0.633 18.267 19.000 -0.166 0.000 0.814 240 A HN 0.561 nan 8.150 nan 0.000 0.444 241 D N -0.389 119.898 120.400 -0.187 0.000 2.084 241 D HA -0.122 4.519 4.640 0.000 0.000 0.194 241 D C 1.843 178.011 176.300 -0.221 0.000 0.990 241 D CA 1.729 55.617 54.000 -0.186 0.000 0.826 241 D CB -0.187 40.477 40.800 -0.227 0.000 0.971 241 D HN 0.135 nan 8.370 nan 0.000 0.453 242 V N 0.849 120.584 119.914 -0.299 0.000 2.343 242 V HA -0.178 3.942 4.120 0.000 0.000 0.247 242 V C 2.612 178.628 176.094 -0.129 0.000 1.051 242 V CA 1.758 63.902 62.300 -0.260 0.000 1.036 242 V CB -0.992 30.600 31.823 -0.386 0.000 0.654 242 V HN 0.343 nan 8.190 nan 0.000 0.451 243 A N -0.912 121.856 122.820 -0.087 0.000 1.940 243 A HA -0.284 4.036 4.320 0.000 0.000 0.219 243 A C 2.262 179.887 177.584 0.068 0.000 1.176 243 A CA 2.055 54.097 52.037 0.009 0.000 0.631 243 A CB -0.450 18.566 19.000 0.027 0.000 0.814 243 A HN 0.535 nan 8.150 nan 0.000 0.446 244 Q N -0.051 119.768 119.800 0.032 0.000 2.062 244 Q HA -0.082 4.258 4.340 0.000 0.000 0.196 244 Q C 2.259 178.335 176.000 0.127 0.000 0.967 244 Q CA 1.657 57.525 55.803 0.108 0.000 0.832 244 Q CB -0.212 28.550 28.738 0.040 0.000 0.899 244 Q HN 0.597 nan 8.270 nan 0.000 0.442 245 S N 0.421 116.119 115.700 -0.005 0.000 2.374 245 S HA -0.148 4.323 4.470 0.000 0.000 0.227 245 S C 1.994 176.718 174.600 0.206 0.000 1.037 245 S CA 1.902 60.122 58.200 0.034 0.000 1.024 245 S CB -0.551 62.572 63.200 -0.128 0.000 0.861 245 S HN 0.446 nan 8.310 nan 0.000 0.456 246 T N 0.666 115.294 114.554 0.125 0.000 2.821 246 T HA -0.126 4.224 4.350 0.000 0.000 0.267 246 T C 1.736 176.532 174.700 0.160 0.000 1.046 246 T CA 1.653 63.819 62.100 0.110 0.000 1.139 246 T CB -0.428 68.470 68.868 0.050 0.000 0.871 246 T HN 0.670 nan 8.240 nan 0.000 0.454 247 H N 0.882 120.016 119.070 0.107 0.000 2.421 247 H HA 0.002 4.558 4.556 0.000 0.000 0.298 247 H C 1.821 177.235 175.328 0.144 0.000 1.087 247 H CA 1.353 57.470 56.048 0.115 0.000 1.330 247 H CB -0.465 29.362 29.762 0.108 0.000 1.388 247 H HN 0.176 nan 8.280 nan 0.000 0.526 248 V N 0.455 120.327 119.914 -0.070 0.000 2.379 248 V HA -0.134 3.986 4.120 0.000 0.000 0.243 248 V C 2.718 178.860 176.094 0.079 0.000 1.035 248 V CA 1.350 63.621 62.300 -0.047 0.000 1.035 248 V CB -0.608 31.342 31.823 0.213 0.000 0.673 248 V HN 0.376 nan 8.190 nan 0.000 0.457 249 L N -0.366 120.967 121.223 0.183 0.000 2.081 249 L HA -0.243 4.098 4.340 0.000 0.000 0.212 249 L C 2.408 179.410 176.870 0.219 0.000 1.080 249 L CA 1.571 56.538 54.840 0.211 0.000 0.754 249 L CB -0.596 41.573 42.059 0.183 0.000 0.893 249 L HN 0.317 nan 8.230 nan 0.000 0.433 250 L N -1.256 120.068 121.223 0.167 0.000 2.191 250 L HA -0.173 4.167 4.340 0.000 0.000 0.212 250 L C 2.325 179.305 176.870 0.183 0.000 1.103 250 L CA 0.815 55.780 54.840 0.208 0.000 0.769 250 L CB -0.220 41.933 42.059 0.157 0.000 0.908 250 L HN 0.134 nan 8.230 nan 0.000 0.438 251 S N -1.722 114.033 115.700 0.091 0.000 2.575 251 S HA -0.006 4.464 4.470 0.000 0.000 0.215 251 S C 0.935 175.567 174.600 0.053 0.000 0.966 251 S CA -0.041 58.190 58.200 0.052 0.000 0.911 251 S CB -0.084 63.107 63.200 -0.014 0.000 0.780 251 S HN 0.344 nan 8.310 nan 0.000 0.514 252 T N 3.222 117.828 114.554 0.087 0.000 2.946 252 T HA 0.033 4.383 4.350 0.000 0.000 0.312 252 T C -1.773 172.941 174.700 0.024 0.000 1.066 252 T CA -0.992 61.148 62.100 0.067 0.000 1.138 252 T CB 0.710 69.652 68.868 0.124 0.000 1.014 252 T HN 0.067 nan 8.240 nan 0.000 0.544 253 P HA 0.045 nan 4.420 nan 0.000 0.218 253 P C 1.148 178.419 177.300 -0.048 0.000 1.149 253 P CA 0.907 63.993 63.100 -0.023 0.000 0.817 253 P CB -0.021 31.663 31.700 -0.025 0.000 0.785 254 A N -0.701 122.080 122.820 -0.066 0.000 2.067 254 A HA -0.078 4.242 4.320 0.000 0.000 0.219 254 A C 1.813 179.321 177.584 -0.127 0.000 1.158 254 A CA 1.129 53.104 52.037 -0.103 0.000 0.661 254 A CB -1.352 17.564 19.000 -0.140 0.000 0.801 254 A HN 0.183 nan 8.150 nan 0.000 0.452 255 L N -0.373 120.788 121.223 -0.103 0.000 2.700 255 L HA 0.145 4.485 4.340 0.000 0.000 0.234 255 L C 0.121 176.894 176.870 -0.162 0.000 1.156 255 L CA -0.385 54.353 54.840 -0.169 0.000 0.946 255 L CB -0.349 41.664 42.059 -0.076 0.000 1.216 255 L HN 0.244 nan 8.230 nan 0.000 0.493 256 D N 1.205 121.548 120.400 -0.095 0.000 2.487 256 D HA 0.209 4.849 4.640 0.000 0.000 0.243 256 D C 1.240 177.488 176.300 -0.086 0.000 1.154 256 D CA 0.925 54.888 54.000 -0.063 0.000 0.876 256 D CB 0.749 41.523 40.800 -0.044 0.000 1.161 256 D HN 0.286 nan 8.370 nan 0.000 0.478 257 A N 2.431 125.219 122.820 -0.055 0.000 2.861 257 A HA -0.231 4.089 4.320 0.000 0.000 0.261 257 A C 1.542 179.073 177.584 -0.089 0.000 1.351 257 A CA 1.133 53.143 52.037 -0.046 0.000 0.904 257 A CB -1.955 17.022 19.000 -0.039 0.000 1.076 257 A HN 0.473 nan 8.150 nan 0.000 0.729 258 V N -1.632 118.162 119.914 -0.200 0.000 2.725 258 V HA 0.146 4.266 4.120 0.000 0.000 0.247 258 V C 1.116 177.042 176.094 -0.280 0.000 1.058 258 V CA 1.564 63.659 62.300 -0.341 0.000 1.080 258 V CB -0.365 31.059 31.823 -0.665 0.000 0.713 258 V HN 0.511 nan 8.190 nan 0.000 0.465 259 F N 0.804 120.767 119.950 0.021 0.000 2.399 259 F HA 0.493 5.020 4.527 0.000 0.000 0.328 259 F C 1.027 176.851 175.800 0.040 0.000 1.084 259 F CA -1.291 56.728 58.000 0.033 0.000 1.053 259 F CB 0.802 39.827 39.000 0.042 0.000 1.209 259 F HN -0.044 nan 8.300 nan 0.000 0.502 260 T N -2.157 112.569 114.554 0.287 0.000 2.816 260 T HA 0.148 4.498 4.350 0.000 0.000 0.282 260 T C 0.795 175.609 174.700 0.189 0.000 0.993 260 T CA -0.707 61.504 62.100 0.185 0.000 0.994 260 T CB 0.794 69.756 68.868 0.156 0.000 1.025 260 T HN 0.464 nan 8.240 nan 0.000 0.529 261 D N 0.045 120.549 120.400 0.173 0.000 2.116 261 D HA -0.109 4.531 4.640 0.000 0.000 0.193 261 D C 1.979 178.495 176.300 0.361 0.000 0.998 261 D CA 0.883 55.022 54.000 0.232 0.000 0.836 261 D CB -0.338 40.522 40.800 0.100 0.000 0.951 261 D HN 0.382 nan 8.370 nan 0.000 0.449 262 L N 1.458 122.905 121.223 0.374 0.000 2.043 262 L HA -0.199 4.141 4.340 0.000 0.000 0.212 262 L C 1.998 178.855 176.870 -0.022 0.000 1.075 262 L CA 1.753 56.645 54.840 0.087 0.000 0.752 262 L CB -0.458 41.642 42.059 0.069 0.000 0.891 262 L HN 0.033 nan 8.230 nan 0.000 0.432 263 E N -0.820 119.401 120.200 0.036 0.000 2.106 263 E HA -0.201 4.149 4.350 0.000 0.000 0.192 263 E C 2.313 178.846 176.600 -0.112 0.000 0.984 263 E CA 1.346 57.720 56.400 -0.043 0.000 0.806 263 E CB -0.168 29.519 29.700 -0.022 0.000 0.750 263 E HN 0.543 nan 8.360 nan 0.000 0.458 264 I N 0.914 121.465 120.570 -0.031 0.000 2.202 264 I HA -0.239 3.931 4.170 0.000 0.000 0.242 264 I C 2.461 178.574 176.117 -0.007 0.000 1.091 264 I CA 0.595 61.885 61.300 -0.017 0.000 1.368 264 I CB -0.077 37.964 38.000 0.070 0.000 1.058 264 I HN 0.137 nan 8.210 nan 0.000 0.410 265 L N 1.088 122.301 121.223 -0.016 0.000 2.056 265 L HA -0.102 4.238 4.340 0.000 0.000 0.207 265 L C 2.534 179.431 176.870 0.045 0.000 1.078 265 L CA 2.079 56.894 54.840 -0.041 0.000 0.749 265 L CB -0.783 41.149 42.059 -0.211 0.000 0.901 265 L HN 0.151 nan 8.230 nan 0.000 0.433 266 A N 0.053 122.848 122.820 -0.041 0.000 1.892 266 A HA -0.179 4.141 4.320 0.000 0.000 0.218 266 A C 2.488 180.145 177.584 0.122 0.000 1.188 266 A CA 2.335 54.383 52.037 0.019 0.000 0.631 266 A CB -1.380 17.599 19.000 -0.034 0.000 0.822 266 A HN 0.648 nan 8.150 nan 0.000 0.447 267 A N -0.580 122.264 122.820 0.040 0.000 1.898 267 A HA -0.001 4.319 4.320 0.000 0.000 0.216 267 A C 2.122 179.762 177.584 0.093 0.000 1.181 267 A CA 1.486 53.540 52.037 0.028 0.000 0.620 267 A CB -0.553 18.400 19.000 -0.080 0.000 0.819 267 A HN 0.483 nan 8.150 nan 0.000 0.442 268 I N -1.888 118.770 120.570 0.146 0.000 2.252 268 I HA -0.181 3.989 4.170 0.000 0.000 0.245 268 I C 2.289 178.582 176.117 0.294 0.000 1.102 268 I CA 1.362 62.791 61.300 0.216 0.000 1.385 268 I CB -0.285 37.878 38.000 0.271 0.000 1.064 268 I HN 0.460 nan 8.210 nan 0.000 0.414 269 F N 1.702 121.782 119.950 0.217 0.000 2.134 269 F HA -0.221 4.307 4.527 0.001 0.000 0.299 269 F C 2.454 178.344 175.800 0.149 0.000 1.097 269 F CA 1.318 59.450 58.000 0.219 0.000 1.264 269 F CB -0.272 38.881 39.000 0.254 0.000 1.001 269 F HN 0.010 nan 8.300 nan 0.000 0.479 270 A N 0.752 123.711 122.820 0.233 0.000 1.892 270 A HA -0.175 4.145 4.320 0.000 0.000 0.218 270 A C 2.437 180.060 177.584 0.064 0.000 1.188 270 A CA 2.101 54.214 52.037 0.125 0.000 0.631 270 A CB -1.660 17.427 19.000 0.144 0.000 0.822 270 A HN 0.545 nan 8.150 nan 0.000 0.447 271 A N -0.380 122.469 122.820 0.049 0.000 1.933 271 A HA 0.150 4.470 4.320 0.000 0.000 0.218 271 A C 2.499 180.171 177.584 0.147 0.000 1.175 271 A CA 2.185 54.231 52.037 0.016 0.000 0.628 271 A CB -0.966 18.021 19.000 -0.021 0.000 0.814 271 A HN 1.080 nan 8.150 nan 0.000 0.444 272 A N 0.515 123.357 122.820 0.037 0.000 1.873 272 A HA -0.024 4.297 4.320 0.000 0.000 0.215 272 A C 1.991 179.574 177.584 -0.000 0.000 1.186 272 A CA 1.496 53.522 52.037 -0.017 0.000 0.616 272 A CB -0.698 18.271 19.000 -0.052 0.000 0.823 272 A HN 1.062 nan 8.150 nan 0.000 0.442 273 I N -2.593 117.886 120.570 -0.150 0.000 3.684 273 I HA 0.049 4.219 4.170 0.000 0.000 0.304 273 I C 1.739 177.820 176.117 -0.061 0.000 1.278 273 I CA 0.774 61.988 61.300 -0.143 0.000 1.272 273 I CB -0.460 37.303 38.000 -0.395 0.000 1.029 273 I HN 0.507 nan 8.210 nan 0.000 0.458 274 H N -0.144 118.916 119.070 -0.016 0.000 2.559 274 H HA 0.025 4.581 4.556 0.000 0.000 0.273 274 H C -0.074 175.191 175.328 -0.106 0.000 1.000 274 H CA 0.805 56.855 56.048 0.004 0.000 1.195 274 H CB 0.052 29.832 29.762 0.031 0.000 1.368 274 H HN 0.396 nan 8.280 nan 0.000 0.592 275 D N 0.982 120.871 120.400 -0.850 0.000 2.651 275 D HA 0.097 4.737 4.640 0.000 0.000 0.280 275 D C -0.283 175.317 176.300 -1.166 0.000 1.496 275 D CA -0.239 53.036 54.000 -1.208 0.000 0.792 275 D CB 0.899 41.396 40.800 -0.504 0.000 1.144 275 D HN 0.119 nan 8.370 nan 0.000 0.470 276 V N 1.269 120.542 119.914 -1.068 0.000 2.740 276 V HA 0.065 4.185 4.120 0.000 0.000 0.303 276 V C 0.820 176.603 176.094 -0.519 0.000 1.054 276 V CA 0.736 62.272 62.300 -1.273 0.000 1.106 276 V CB 1.037 32.447 31.823 -0.688 0.000 0.957 276 V HN 0.371 nan 8.190 nan 0.000 0.486 277 D N 2.856 122.968 120.400 -0.480 0.000 3.012 277 D HA -0.234 4.406 4.640 0.000 0.000 0.222 277 D C 0.233 176.413 176.300 -0.200 0.000 1.167 277 D CA 1.347 55.243 54.000 -0.174 0.000 0.854 277 D CB -1.559 39.321 40.800 0.133 0.000 1.107 277 D HN 0.902 nan 8.370 nan 0.000 0.421 278 H N 0.142 119.020 119.070 -0.320 0.000 3.004 278 H HA 0.120 4.676 4.556 0.000 0.000 0.316 278 H C -1.514 173.641 175.328 -0.288 0.000 1.014 278 H CA -0.130 55.843 56.048 -0.126 0.000 1.454 278 H CB 1.226 30.906 29.762 -0.137 0.000 1.472 278 H HN 0.145 nan 8.280 nan 0.000 0.571 279 P HA 0.103 nan 4.420 nan 0.000 0.255 279 P C 0.559 178.033 177.300 0.290 0.000 1.248 279 P CA 1.054 64.279 63.100 0.209 0.000 0.807 279 P CB 0.534 32.322 31.700 0.146 0.000 1.150 280 G N -0.166 108.925 108.800 0.486 0.000 2.132 280 G HA2 -0.139 3.821 3.960 0.000 0.000 0.234 280 G HA3 -0.139 3.821 3.960 0.000 0.000 0.234 280 G C -0.041 174.953 174.900 0.156 0.000 0.989 280 G CA 0.021 45.305 45.100 0.306 0.000 0.676 280 G HN 0.556 nan 8.290 nan 0.000 0.522 281 V N -2.052 117.933 119.914 0.118 0.000 2.962 281 V HA 0.947 5.067 4.120 0.000 0.000 0.313 281 V C 0.590 176.686 176.094 0.004 0.000 1.099 281 V CA -0.176 62.078 62.300 -0.076 0.000 0.971 281 V CB 1.495 33.127 31.823 -0.318 0.000 1.028 281 V HN 1.439 nan 8.190 nan 0.000 0.430 282 S N 1.966 117.656 115.700 -0.016 0.000 2.608 282 S HA 0.227 4.697 4.470 0.000 0.000 0.261 282 S C 0.800 175.427 174.600 0.045 0.000 1.314 282 S CA 0.109 58.316 58.200 0.011 0.000 0.992 282 S CB 0.399 63.580 63.200 -0.031 0.000 0.935 282 S HN 0.827 nan 8.310 nan 0.000 0.564 283 N N 0.848 119.556 118.700 0.013 0.000 2.084 283 N HA -0.145 4.595 4.740 0.000 0.000 0.190 283 N C 1.792 177.318 175.510 0.027 0.000 1.030 283 N CA 1.645 54.697 53.050 0.004 0.000 0.849 283 N CB -0.884 37.601 38.487 -0.004 0.000 1.012 283 N HN 0.804 nan 8.380 nan 0.000 0.423 284 Q N 0.024 119.844 119.800 0.034 0.000 2.135 284 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 284 Q C 1.874 177.901 176.000 0.046 0.000 0.981 284 Q CA 1.270 57.091 55.803 0.030 0.000 0.856 284 Q CB -0.518 28.233 28.738 0.023 0.000 0.902 284 Q HN 0.437 nan 8.270 nan 0.000 0.425 285 F N -0.286 119.632 119.950 -0.054 0.000 2.084 285 F HA -0.133 4.394 4.527 0.000 0.000 0.296 285 F C 1.594 177.371 175.800 -0.038 0.000 1.111 285 F CA 1.372 59.344 58.000 -0.046 0.000 1.224 285 F CB -0.191 38.778 39.000 -0.051 0.000 0.991 285 F HN 0.089 nan 8.300 nan 0.000 0.471 286 L N 0.158 121.417 121.223 0.060 0.000 2.081 286 L HA -0.275 4.065 4.340 0.000 0.000 0.212 286 L C 2.398 179.204 176.870 -0.108 0.000 1.080 286 L CA 1.401 56.222 54.840 -0.031 0.000 0.754 286 L CB -0.696 41.384 42.059 0.035 0.000 0.893 286 L HN 0.275 nan 8.230 nan 0.000 0.433 287 I N -0.321 120.200 120.570 -0.082 0.000 2.233 287 I HA -0.236 3.934 4.170 0.000 0.000 0.243 287 I C 2.020 178.065 176.117 -0.119 0.000 1.093 287 I CA 1.012 62.266 61.300 -0.077 0.000 1.380 287 I CB -0.345 37.630 38.000 -0.043 0.000 1.067 287 I HN 0.329 nan 8.210 nan 0.000 0.413 288 N N 0.378 118.979 118.700 -0.164 0.000 2.396 288 N HA -0.102 4.638 4.740 0.000 0.000 0.180 288 N C 1.629 176.996 175.510 -0.238 0.000 1.028 288 N CA 1.728 54.672 53.050 -0.178 0.000 0.893 288 N CB -0.401 37.983 38.487 -0.171 0.000 0.967 288 N HN 0.452 nan 8.380 nan 0.000 0.440 289 T N -2.211 112.134 114.554 -0.348 0.000 3.086 289 T HA 0.127 4.478 4.350 0.000 0.000 0.250 289 T C 0.266 174.854 174.700 -0.188 0.000 1.074 289 T CA -0.409 61.499 62.100 -0.320 0.000 0.988 289 T CB -0.030 68.531 68.868 -0.512 0.000 0.988 289 T HN 0.026 nan 8.240 nan 0.000 0.530 290 N N 2.226 120.836 118.700 -0.149 0.000 2.740 290 N HA -0.160 4.581 4.740 0.000 0.000 0.248 290 N C 0.125 175.583 175.510 -0.087 0.000 1.062 290 N CA 1.003 53.994 53.050 -0.099 0.000 0.704 290 N CB -1.919 36.521 38.487 -0.079 0.000 0.968 290 N HN 0.903 nan 8.380 nan 0.000 0.547 291 S N -0.635 115.010 115.700 -0.092 0.000 2.560 291 S HA 0.040 4.510 4.470 0.000 0.000 0.276 291 S C 1.466 176.030 174.600 -0.060 0.000 1.350 291 S CA -0.255 57.907 58.200 -0.063 0.000 1.024 291 S CB 1.428 64.602 63.200 -0.043 0.000 0.864 291 S HN 0.151 nan 8.310 nan 0.000 0.536 292 E N 1.082 121.247 120.200 -0.057 0.000 2.114 292 E HA -0.159 4.191 4.350 0.000 0.000 0.199 292 E C 1.883 178.428 176.600 -0.092 0.000 1.008 292 E CA 1.369 57.726 56.400 -0.071 0.000 0.810 292 E CB -0.473 29.187 29.700 -0.066 0.000 0.739 292 E HN 0.729 nan 8.360 nan 0.000 0.456 293 L N 0.091 121.264 121.223 -0.082 0.000 2.131 293 L HA -0.186 4.154 4.340 0.000 0.000 0.210 293 L C 2.430 179.312 176.870 0.020 0.000 1.092 293 L CA 1.109 55.917 54.840 -0.053 0.000 0.759 293 L CB -0.394 41.624 42.059 -0.068 0.000 0.903 293 L HN 0.088 nan 8.230 nan 0.000 0.435 294 A N -0.247 122.568 122.820 -0.009 0.000 1.897 294 A HA -0.092 4.229 4.320 0.000 0.000 0.215 294 A C 2.168 179.741 177.584 -0.019 0.000 1.181 294 A CA 0.889 52.930 52.037 0.006 0.000 0.620 294 A CB -0.394 18.591 19.000 -0.025 0.000 0.821 294 A HN 0.329 nan 8.150 nan 0.000 0.443 295 L N -1.267 119.921 121.223 -0.058 0.000 2.056 295 L HA -0.171 4.169 4.340 0.000 0.000 0.207 295 L C 2.775 179.572 176.870 -0.122 0.000 1.078 295 L CA 1.845 56.641 54.840 -0.073 0.000 0.749 295 L CB -0.659 41.357 42.059 -0.072 0.000 0.901 295 L HN 0.603 nan 8.230 nan 0.000 0.433 296 M N -0.179 119.299 119.600 -0.203 0.000 2.082 296 M HA -0.285 4.195 4.480 0.000 0.000 0.258 296 M C 1.627 177.625 176.300 -0.503 0.000 1.069 296 M CA 2.124 57.188 55.300 -0.392 0.000 1.102 296 M CB -0.298 31.987 32.600 -0.525 0.000 1.336 296 M HN 0.089 nan 8.290 nan 0.000 0.404 297 Y N 0.635 120.916 120.300 -0.031 0.000 2.458 297 Y HA 0.296 4.847 4.550 0.000 0.000 0.256 297 Y C 0.490 176.375 175.900 -0.025 0.000 1.159 297 Y CA -0.436 57.648 58.100 -0.026 0.000 1.261 297 Y CB -0.488 37.952 38.460 -0.034 0.000 1.119 297 Y HN 0.405 nan 8.280 nan 0.000 0.524 298 N N 1.349 120.082 118.700 0.055 0.000 2.696 298 N HA -0.267 4.473 4.740 0.000 0.000 0.249 298 N C -0.649 174.887 175.510 0.044 0.000 1.090 298 N CA 1.427 54.497 53.050 0.033 0.000 0.716 298 N CB -1.010 37.493 38.487 0.026 0.000 1.020 298 N HN 0.492 nan 8.380 nan 0.000 0.548 299 D N -2.339 118.094 120.400 0.055 0.000 2.911 299 D HA -0.171 4.469 4.640 0.000 0.000 0.199 299 D C -0.025 176.292 176.300 0.029 0.000 1.041 299 D CA 1.438 55.458 54.000 0.033 0.000 1.013 299 D CB -0.832 39.975 40.800 0.011 0.000 1.093 299 D HN 0.513 nan 8.370 nan 0.000 0.431 300 E N 0.519 120.746 120.200 0.044 0.000 2.081 300 E HA 0.476 4.826 4.350 0.000 0.000 0.276 300 E C -0.365 176.227 176.600 -0.014 0.000 0.950 300 E CA -0.437 55.975 56.400 0.021 0.000 0.776 300 E CB 0.666 30.384 29.700 0.030 0.000 1.094 300 E HN 0.087 nan 8.360 nan 0.000 0.402 301 S N 2.393 118.074 115.700 -0.032 0.000 3.447 301 S HA -0.163 4.307 4.470 0.000 0.000 0.371 301 S C 1.373 175.877 174.600 -0.159 0.000 0.951 301 S CA 0.478 58.634 58.200 -0.073 0.000 1.269 301 S CB -1.525 61.635 63.200 -0.067 0.000 0.919 301 S HN 0.454 nan 8.310 nan 0.000 0.516 302 V N 0.937 120.787 119.914 -0.107 0.000 2.231 302 V HA -0.263 3.857 4.120 0.000 0.000 0.248 302 V C 2.293 178.219 176.094 -0.280 0.000 1.054 302 V CA 2.498 64.729 62.300 -0.115 0.000 1.015 302 V CB -0.493 31.320 31.823 -0.017 0.000 0.638 302 V HN 0.715 nan 8.190 nan 0.000 0.444 303 L N -0.597 120.467 121.223 -0.265 0.000 2.046 303 L HA -0.188 4.152 4.340 0.000 0.000 0.208 303 L C 2.637 179.071 176.870 -0.727 0.000 1.077 303 L CA 1.537 56.095 54.840 -0.469 0.000 0.747 303 L CB -0.508 41.342 42.059 -0.348 0.000 0.896 303 L HN 0.361 nan 8.230 nan 0.000 0.432 304 E N -0.176 119.810 120.200 -0.357 0.000 2.106 304 E HA -0.147 4.203 4.350 0.000 0.000 0.192 304 E C 1.964 178.422 176.600 -0.236 0.000 0.984 304 E CA 0.751 57.046 56.400 -0.176 0.000 0.806 304 E CB -0.176 29.511 29.700 -0.020 0.000 0.750 304 E HN 0.344 nan 8.360 nan 0.000 0.458 305 N N -0.034 118.422 118.700 -0.407 0.000 2.166 305 N HA -0.177 4.563 4.740 0.000 0.000 0.186 305 N C 1.743 176.953 175.510 -0.499 0.000 1.019 305 N CA 1.131 53.863 53.050 -0.531 0.000 0.856 305 N CB -0.168 37.694 38.487 -1.041 0.000 0.993 305 N HN 0.269 nan 8.380 nan 0.000 0.426 306 H N 0.843 119.518 119.070 -0.660 0.000 2.326 306 H HA -0.019 4.537 4.556 0.000 0.000 0.301 306 H C 1.780 177.017 175.328 -0.152 0.000 1.081 306 H CA 1.662 57.535 56.048 -0.291 0.000 1.334 306 H CB -0.109 29.519 29.762 -0.223 0.000 1.385 306 H HN 0.281 nan 8.280 nan 0.000 0.504 307 H N -0.126 118.832 119.070 -0.187 0.000 2.421 307 H HA -0.087 4.469 4.556 0.000 0.000 0.298 307 H C 2.483 177.725 175.328 -0.144 0.000 1.087 307 H CA 1.289 57.195 56.048 -0.237 0.000 1.330 307 H CB -0.267 29.402 29.762 -0.154 0.000 1.388 307 H HN 0.376 nan 8.280 nan 0.000 0.526 308 L N -0.003 121.251 121.223 0.051 0.000 2.109 308 L HA -0.051 4.289 4.340 0.000 0.000 0.207 308 L C 2.751 179.766 176.870 0.241 0.000 1.086 308 L CA 0.771 55.724 54.840 0.187 0.000 0.760 308 L CB -0.295 41.857 42.059 0.156 0.000 0.910 308 L HN 0.220 nan 8.230 nan 0.000 0.437 309 A N -0.526 122.344 122.820 0.084 0.000 1.872 309 A HA -0.109 4.211 4.320 0.000 0.000 0.214 309 A C 2.273 179.891 177.584 0.056 0.000 1.187 309 A CA 1.338 53.440 52.037 0.108 0.000 0.614 309 A CB -0.695 18.383 19.000 0.129 0.000 0.826 309 A HN 0.148 nan 8.150 nan 0.000 0.442 310 V N 0.180 120.017 119.914 -0.128 0.000 2.233 310 V HA -0.224 3.896 4.120 0.000 0.000 0.247 310 V C 2.872 178.920 176.094 -0.077 0.000 1.050 310 V CA 2.169 64.360 62.300 -0.182 0.000 1.010 310 V CB -1.616 30.002 31.823 -0.342 0.000 0.637 310 V HN 0.591 nan 8.190 nan 0.000 0.444 311 G N -1.343 107.433 108.800 -0.040 0.000 2.475 311 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 311 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 311 G C 1.436 176.426 174.900 0.151 0.000 1.125 311 G CA 0.866 45.972 45.100 0.010 0.000 0.755 311 G HN 0.487 nan 8.290 nan 0.000 0.565 312 F N 0.135 120.203 119.950 0.196 0.000 2.569 312 F HA 0.298 4.825 4.527 0.000 0.000 0.295 312 F C 2.539 178.429 175.800 0.151 0.000 1.115 312 F CA 0.599 58.732 58.000 0.221 0.000 1.450 312 F CB 0.289 39.393 39.000 0.173 0.000 1.107 312 F HN 0.010 nan 8.300 nan 0.000 0.563 313 K N 0.323 120.871 120.400 0.246 0.000 2.062 313 K HA -0.043 4.277 4.320 0.000 0.000 0.205 313 K C 1.809 178.485 176.600 0.128 0.000 1.051 313 K CA 0.979 57.354 56.287 0.148 0.000 0.941 313 K CB -0.217 32.327 32.500 0.072 0.000 0.719 313 K HN 0.224 nan 8.250 nan 0.000 0.440 314 L N 1.029 122.319 121.223 0.111 0.000 2.450 314 L HA -0.112 4.228 4.340 0.000 0.000 0.224 314 L C 1.372 178.408 176.870 0.277 0.000 1.149 314 L CA 0.578 55.486 54.840 0.113 0.000 0.816 314 L CB -0.320 41.705 42.059 -0.056 0.000 0.932 314 L HN 0.163 nan 8.230 nan 0.000 0.449 315 L N -0.666 120.726 121.223 0.283 0.000 2.627 315 L HA 0.004 4.344 4.340 0.000 0.000 0.232 315 L C 2.168 179.115 176.870 0.129 0.000 1.150 315 L CA -0.176 54.759 54.840 0.159 0.000 0.917 315 L CB -0.310 41.785 42.059 0.060 0.000 1.104 315 L HN 0.261 nan 8.230 nan 0.000 0.445 316 Q N -0.083 119.798 119.800 0.134 0.000 2.096 316 Q HA 0.005 4.345 4.340 0.000 0.000 0.197 316 Q C 0.992 177.046 176.000 0.089 0.000 0.964 316 Q CA 0.712 56.578 55.803 0.105 0.000 0.838 316 Q CB 0.132 28.926 28.738 0.094 0.000 0.906 316 Q HN 0.360 nan 8.270 nan 0.000 0.444 317 E N 1.257 121.516 120.200 0.098 0.000 2.422 317 E HA -0.095 4.255 4.350 0.000 0.000 0.260 317 E C 1.066 177.719 176.600 0.088 0.000 1.108 317 E CA 0.249 56.708 56.400 0.098 0.000 0.943 317 E CB 0.795 30.565 29.700 0.117 0.000 0.961 317 E HN 0.327 nan 8.360 nan 0.000 0.443 318 E N 2.205 122.450 120.200 0.075 0.000 2.072 318 E HA -0.105 4.245 4.350 0.000 0.000 0.190 318 E C 0.826 177.439 176.600 0.021 0.000 0.982 318 E CA 0.726 57.143 56.400 0.028 0.000 0.803 318 E CB -0.228 29.465 29.700 -0.012 0.000 0.755 318 E HN 0.433 nan 8.360 nan 0.000 0.453 322 I N -1.421 118.890 120.570 -0.432 0.000 3.334 322 I HA 0.096 4.266 4.170 0.000 0.000 0.282 322 I C 0.026 175.885 176.117 -0.430 0.000 1.313 322 I CA 0.546 61.588 61.300 -0.431 0.000 1.396 322 I CB -0.388 37.277 38.000 -0.558 0.000 1.054 322 I HN 0.022 nan 8.210 nan 0.000 0.495 323 F N 1.358 121.244 119.950 -0.107 0.000 2.653 323 F HA 0.299 4.826 4.527 0.000 0.000 0.304 323 F C 2.161 177.939 175.800 -0.036 0.000 1.092 323 F CA -0.238 57.700 58.000 -0.104 0.000 1.279 323 F CB -0.392 38.501 39.000 -0.178 0.000 1.044 323 F HN 0.094 nan 8.300 nan 0.000 0.564 324 M N -0.144 119.517 119.600 0.102 0.000 2.255 324 M HA -0.213 4.267 4.480 0.000 0.000 0.259 324 M C 0.337 176.690 176.300 0.089 0.000 1.071 324 M CA 1.971 57.319 55.300 0.080 0.000 1.074 324 M CB -0.282 32.343 32.600 0.042 0.000 1.384 324 M HN -0.079 nan 8.290 nan 0.000 0.415 325 N N 1.187 119.955 118.700 0.114 0.000 2.279 325 N HA 0.360 5.100 4.740 0.000 0.000 0.226 325 N C -0.541 175.055 175.510 0.144 0.000 1.126 325 N CA 0.098 53.217 53.050 0.115 0.000 0.846 325 N CB 0.259 38.814 38.487 0.112 0.000 1.050 325 N HN 0.410 nan 8.380 nan 0.000 0.502 326 L N 0.264 121.570 121.223 0.139 0.000 2.399 326 L HA 0.345 4.685 4.340 0.000 0.000 0.265 326 L C 0.955 177.869 176.870 0.073 0.000 1.089 326 L CA -0.482 54.429 54.840 0.118 0.000 0.802 326 L CB 0.609 42.690 42.059 0.036 0.000 1.180 326 L HN -0.100 nan 8.230 nan 0.000 0.454 327 T N 0.400 114.991 114.554 0.061 0.000 2.795 327 T HA 0.001 4.351 4.350 0.000 0.000 0.314 327 T C 1.061 175.771 174.700 0.017 0.000 1.069 327 T CA -0.296 61.826 62.100 0.037 0.000 1.071 327 T CB 0.903 69.791 68.868 0.034 0.000 0.988 327 T HN 0.474 nan 8.240 nan 0.000 0.543 328 K N 1.253 121.661 120.400 0.012 0.000 2.063 328 K HA -0.095 4.225 4.320 0.000 0.000 0.208 328 K C 2.135 178.726 176.600 -0.015 0.000 1.048 328 K CA 1.344 57.633 56.287 0.002 0.000 0.928 328 K CB -0.166 32.335 32.500 0.003 0.000 0.713 328 K HN 0.396 nan 8.250 nan 0.000 0.442 329 K N 0.965 121.356 120.400 -0.015 0.000 2.209 329 K HA -0.116 4.204 4.320 0.000 0.000 0.204 329 K C 1.878 178.455 176.600 -0.039 0.000 1.048 329 K CA 1.424 57.695 56.287 -0.026 0.000 0.940 329 K CB 0.068 32.558 32.500 -0.017 0.000 0.729 329 K HN 0.212 nan 8.250 nan 0.000 0.451 330 Q N -0.444 119.336 119.800 -0.033 0.000 2.096 330 Q HA -0.029 4.311 4.340 0.000 0.000 0.197 330 Q C 2.095 178.016 176.000 -0.133 0.000 0.964 330 Q CA 1.152 56.918 55.803 -0.061 0.000 0.838 330 Q CB 0.038 28.764 28.738 -0.021 0.000 0.906 330 Q HN 0.257 nan 8.270 nan 0.000 0.444 331 R N 0.714 121.146 120.500 -0.113 0.000 2.096 331 R HA -0.198 4.142 4.340 0.000 0.000 0.235 331 R C 2.356 178.588 176.300 -0.113 0.000 1.127 331 R CA 1.661 57.677 56.100 -0.140 0.000 0.968 331 R CB -0.186 30.091 30.300 -0.038 0.000 0.861 331 R HN 0.340 nan 8.270 nan 0.000 0.440 332 Q N 0.310 120.060 119.800 -0.084 0.000 2.020 332 Q HA -0.115 4.226 4.340 0.000 0.000 0.198 332 Q C 1.529 177.471 176.000 -0.096 0.000 0.974 332 Q CA 1.902 57.655 55.803 -0.082 0.000 0.829 332 Q CB -0.070 28.626 28.738 -0.070 0.000 0.894 332 Q HN 0.139 nan 8.270 nan 0.000 0.433 333 T N 1.942 116.437 114.554 -0.098 0.000 2.759 333 T HA -0.165 4.185 4.350 0.000 0.000 0.269 333 T C 1.768 176.424 174.700 -0.073 0.000 1.042 333 T CA 1.417 63.459 62.100 -0.097 0.000 1.140 333 T CB -0.244 68.578 68.868 -0.076 0.000 0.864 333 T HN 0.364 nan 8.240 nan 0.000 0.455 334 L N 1.091 122.240 121.223 -0.124 0.000 2.044 334 L HA 0.040 4.380 4.340 0.000 0.000 0.205 334 L C 2.709 179.558 176.870 -0.034 0.000 1.075 334 L CA 1.442 56.189 54.840 -0.155 0.000 0.747 334 L CB -0.316 41.498 42.059 -0.410 0.000 0.903 334 L HN 0.092 nan 8.230 nan 0.000 0.435 335 R N 0.227 120.714 120.500 -0.022 0.000 2.127 335 R HA -0.258 4.082 4.340 0.000 0.000 0.238 335 R C 2.303 178.587 176.300 -0.026 0.000 1.134 335 R CA 2.066 58.190 56.100 0.039 0.000 0.975 335 R CB -0.461 29.750 30.300 -0.150 0.000 0.865 335 R HN 0.395 nan 8.270 nan 0.000 0.447 336 K N 0.461 120.841 120.400 -0.034 0.000 2.025 336 K HA -0.100 4.220 4.320 0.000 0.000 0.207 336 K C 2.145 178.796 176.600 0.086 0.000 1.049 336 K CA 1.744 58.027 56.287 -0.007 0.000 0.933 336 K CB -0.052 32.419 32.500 -0.048 0.000 0.714 336 K HN 0.260 nan 8.250 nan 0.000 0.438 337 M N 0.602 120.274 119.600 0.120 0.000 2.159 337 M HA -0.150 4.331 4.480 0.000 0.000 0.263 337 M C 2.178 178.567 176.300 0.148 0.000 1.063 337 M CA 1.204 56.602 55.300 0.164 0.000 1.110 337 M CB -0.196 32.488 32.600 0.140 0.000 1.374 337 M HN -0.012 nan 8.290 nan 0.000 0.411 338 V N 0.883 120.916 119.914 0.198 0.000 2.261 338 V HA -0.259 3.861 4.120 0.000 0.000 0.246 338 V C 2.281 178.532 176.094 0.262 0.000 1.047 338 V CA 1.793 64.268 62.300 0.292 0.000 1.015 338 V CB -0.624 31.509 31.823 0.516 0.000 0.642 338 V HN 0.409 nan 8.190 nan 0.000 0.446 339 I N 0.389 121.095 120.570 0.228 0.000 2.151 339 I HA -0.321 3.849 4.170 0.000 0.000 0.243 339 I C 2.549 178.729 176.117 0.104 0.000 1.080 339 I CA 2.217 63.599 61.300 0.135 0.000 1.339 339 I CB -0.506 37.509 38.000 0.026 0.000 1.039 339 I HN 0.459 nan 8.210 nan 0.000 0.409 340 D N 0.786 121.245 120.400 0.099 0.000 2.123 340 D HA -0.206 4.435 4.640 0.000 0.000 0.196 340 D C 2.291 178.635 176.300 0.073 0.000 0.992 340 D CA 1.633 55.683 54.000 0.082 0.000 0.833 340 D CB 0.037 40.900 40.800 0.104 0.000 0.954 340 D HN 0.303 nan 8.370 nan 0.000 0.455 341 M N -0.161 119.491 119.600 0.087 0.000 2.200 341 M HA -0.111 4.370 4.480 0.000 0.000 0.265 341 M C 2.395 178.745 176.300 0.084 0.000 1.066 341 M CA 0.629 55.970 55.300 0.068 0.000 1.127 341 M CB 0.099 32.733 32.600 0.058 0.000 1.379 341 M HN -0.086 nan 8.290 nan 0.000 0.420 342 V N 0.618 120.608 119.914 0.125 0.000 2.379 342 V HA -0.213 3.908 4.120 0.000 0.000 0.245 342 V C 2.272 178.439 176.094 0.121 0.000 1.044 342 V CA 1.404 63.798 62.300 0.156 0.000 1.036 342 V CB -0.702 31.240 31.823 0.199 0.000 0.664 342 V HN 0.450 nan 8.190 nan 0.000 0.453 343 L N 0.511 121.783 121.223 0.080 0.000 2.079 343 L HA -0.178 4.162 4.340 0.000 0.000 0.210 343 L C 2.639 179.524 176.870 0.025 0.000 1.081 343 L CA 1.570 56.434 54.840 0.040 0.000 0.752 343 L CB -0.719 41.354 42.059 0.023 0.000 0.896 343 L HN 0.382 nan 8.230 nan 0.000 0.433 344 A N -0.312 122.520 122.820 0.020 0.000 2.178 344 A HA -0.158 4.162 4.320 0.000 0.000 0.218 344 A C 2.215 179.753 177.584 -0.077 0.000 1.157 344 A CA 1.706 53.726 52.037 -0.028 0.000 0.689 344 A CB -0.788 18.201 19.000 -0.019 0.000 0.787 344 A HN 0.540 nan 8.150 nan 0.000 0.465 345 T N -2.357 112.205 114.554 0.014 0.000 3.148 345 T HA 0.021 4.371 4.350 0.000 0.000 0.253 345 T C 0.452 175.196 174.700 0.074 0.000 1.134 345 T CA 0.375 62.510 62.100 0.058 0.000 1.051 345 T CB -0.425 68.567 68.868 0.207 0.000 0.959 345 T HN 0.322 nan 8.240 nan 0.000 0.525 346 D N 1.270 121.693 120.400 0.038 0.000 2.358 346 D HA 0.069 4.709 4.640 0.000 0.000 0.258 346 D C 1.176 177.491 176.300 0.026 0.000 1.223 346 D CA -0.376 53.652 54.000 0.047 0.000 0.886 346 D CB 0.655 41.467 40.800 0.020 0.000 1.120 346 D HN -0.018 nan 8.370 nan 0.000 0.482 347 M N 2.573 122.217 119.600 0.072 0.000 2.358 347 M HA -0.141 4.339 4.480 0.000 0.000 0.264 347 M C 1.867 178.231 176.300 0.106 0.000 1.064 347 M CA 0.743 56.100 55.300 0.095 0.000 1.093 347 M CB -0.882 31.794 32.600 0.127 0.000 1.401 347 M HN 0.522 nan 8.290 nan 0.000 0.440 348 S N -0.536 115.209 115.700 0.074 0.000 2.515 348 S HA -0.038 4.433 4.470 0.000 0.000 0.231 348 S C 1.457 176.096 174.600 0.065 0.000 0.987 348 S CA 0.548 58.791 58.200 0.072 0.000 0.936 348 S CB -0.140 63.088 63.200 0.047 0.000 0.766 348 S HN 0.314 nan 8.310 nan 0.000 0.528 349 K N 0.565 120.990 120.400 0.043 0.000 2.404 349 K HA 0.154 4.474 4.320 0.000 0.000 0.194 349 K C 1.338 177.943 176.600 0.008 0.000 1.023 349 K CA 0.364 56.657 56.287 0.010 0.000 1.094 349 K CB -0.408 32.075 32.500 -0.027 0.000 0.841 349 K HN 0.623 nan 8.250 nan 0.000 0.523 350 H N 1.976 121.032 119.070 -0.024 0.000 2.265 350 H HA -0.106 4.450 4.556 0.000 0.000 0.295 350 H C 1.835 177.208 175.328 0.074 0.000 1.084 350 H CA 2.105 58.171 56.048 0.030 0.000 1.261 350 H CB 0.148 29.985 29.762 0.126 0.000 1.360 350 H HN -0.116 nan 8.280 nan 0.000 0.487 351 M N 0.471 120.023 119.600 -0.080 0.000 2.073 351 M HA -0.199 4.281 4.480 0.000 0.000 0.258 351 M C 2.713 178.953 176.300 -0.099 0.000 1.070 351 M CA 2.011 57.247 55.300 -0.108 0.000 1.103 351 M CB -1.664 30.955 32.600 0.031 0.000 1.321 351 M HN 0.577 nan 8.290 nan 0.000 0.405 352 S N 0.231 115.903 115.700 -0.048 0.000 2.370 352 S HA -0.164 4.306 4.470 0.000 0.000 0.226 352 S C 2.035 176.605 174.600 -0.050 0.000 1.033 352 S CA 1.301 59.481 58.200 -0.034 0.000 1.011 352 S CB -0.935 62.256 63.200 -0.015 0.000 0.852 352 S HN 0.351 nan 8.310 nan 0.000 0.457 353 L N 0.544 121.725 121.223 -0.071 0.000 2.093 353 L HA 0.168 4.508 4.340 0.000 0.000 0.208 353 L C 2.385 179.217 176.870 -0.062 0.000 1.085 353 L CA 1.263 56.073 54.840 -0.050 0.000 0.755 353 L CB -0.748 41.289 42.059 -0.036 0.000 0.904 353 L HN 0.412 nan 8.230 nan 0.000 0.435 354 L N -0.793 120.340 121.223 -0.150 0.000 2.072 354 L HA -0.016 4.324 4.340 0.000 0.000 0.205 354 L C 2.479 179.302 176.870 -0.079 0.000 1.079 354 L CA 1.968 56.720 54.840 -0.147 0.000 0.752 354 L CB -1.017 40.871 42.059 -0.285 0.000 0.906 354 L HN 0.183 nan 8.230 nan 0.000 0.436 355 A N -0.602 122.176 122.820 -0.070 0.000 1.883 355 A HA -0.236 4.084 4.320 0.000 0.000 0.217 355 A C 1.998 179.565 177.584 -0.029 0.000 1.186 355 A CA 2.005 54.019 52.037 -0.039 0.000 0.624 355 A CB -0.942 18.042 19.000 -0.027 0.000 0.822 355 A HN 0.522 nan 8.150 nan 0.000 0.444 356 D N -0.625 119.758 120.400 -0.028 0.000 2.117 356 D HA -0.113 4.527 4.640 0.000 0.000 0.197 356 D C 1.797 178.087 176.300 -0.016 0.000 0.987 356 D CA 1.020 55.010 54.000 -0.017 0.000 0.829 356 D CB -0.383 40.410 40.800 -0.012 0.000 0.961 356 D HN 0.298 nan 8.370 nan 0.000 0.460 357 L N 1.180 122.394 121.223 -0.015 0.000 2.042 357 L HA -0.162 4.178 4.340 0.000 0.000 0.210 357 L C 1.868 178.722 176.870 -0.027 0.000 1.076 357 L CA 1.801 56.635 54.840 -0.011 0.000 0.749 357 L CB -0.278 41.785 42.059 0.006 0.000 0.893 357 L HN -0.099 nan 8.230 nan 0.000 0.432 358 K N -1.585 118.797 120.400 -0.030 0.000 2.147 358 K HA -0.123 4.197 4.320 0.000 0.000 0.205 358 K C 1.807 178.388 176.600 -0.031 0.000 1.049 358 K CA 1.712 57.979 56.287 -0.032 0.000 0.936 358 K CB -0.219 32.264 32.500 -0.028 0.000 0.722 358 K HN 0.415 nan 8.250 nan 0.000 0.446 359 T N 1.290 115.829 114.554 -0.026 0.000 2.896 359 T HA -0.085 4.265 4.350 0.000 0.000 0.263 359 T C 1.696 176.378 174.700 -0.029 0.000 1.050 359 T CA 0.923 63.009 62.100 -0.024 0.000 1.140 359 T CB -0.026 68.832 68.868 -0.018 0.000 0.877 359 T HN 0.245 nan 8.240 nan 0.000 0.457 360 M N 1.111 120.692 119.600 -0.032 0.000 2.229 360 M HA -0.062 4.418 4.480 0.000 0.000 0.264 360 M C 1.928 178.194 176.300 -0.056 0.000 1.063 360 M CA 1.337 56.613 55.300 -0.040 0.000 1.114 360 M CB -0.203 32.375 32.600 -0.038 0.000 1.387 360 M HN 0.044 nan 8.290 nan 0.000 0.420 361 V N 0.591 120.468 119.914 -0.062 0.000 2.307 361 V HA -0.236 3.884 4.120 0.000 0.000 0.245 361 V C 2.052 178.110 176.094 -0.060 0.000 1.045 361 V CA 2.103 64.358 62.300 -0.075 0.000 1.024 361 V CB -0.950 30.826 31.823 -0.078 0.000 0.651 361 V HN 0.519 nan 8.190 nan 0.000 0.449 362 E N 0.517 120.689 120.200 -0.046 0.000 2.108 362 E HA -0.265 4.086 4.350 0.000 0.000 0.203 362 E C 1.857 178.435 176.600 -0.037 0.000 1.022 362 E CA 2.112 58.490 56.400 -0.037 0.000 0.823 362 E CB -0.220 29.463 29.700 -0.028 0.000 0.744 362 E HN 0.773 nan 8.360 nan 0.000 0.456 363 T N -1.229 113.302 114.554 -0.038 0.000 3.251 363 T HA 0.141 4.491 4.350 0.000 0.000 0.259 363 T C 0.249 174.922 174.700 -0.045 0.000 0.998 363 T CA -0.509 61.569 62.100 -0.036 0.000 0.905 363 T CB 0.178 69.029 68.868 -0.029 0.000 1.067 363 T HN -0.077 nan 8.240 nan 0.000 0.569 364 K N 2.120 122.486 120.400 -0.056 0.000 2.448 364 K HA 0.111 4.431 4.320 0.000 0.000 0.278 364 K C -0.652 175.910 176.600 -0.063 0.000 1.009 364 K CA 0.246 56.491 56.287 -0.069 0.000 0.995 364 K CB 0.404 32.852 32.500 -0.087 0.000 0.917 364 K HN 0.378 nan 8.250 nan 0.000 0.481 365 K N 3.141 123.501 120.400 -0.066 0.000 2.427 365 K HA 0.331 4.651 4.320 0.000 0.000 0.252 365 K C -0.594 175.964 176.600 -0.070 0.000 0.931 365 K CA -0.988 55.264 56.287 -0.060 0.000 0.793 365 K CB 2.094 34.564 32.500 -0.049 0.000 1.211 365 K HN 0.496 nan 8.250 nan 0.000 0.426 366 V N -1.747 118.128 119.914 -0.065 0.000 3.181 366 V HA 0.618 4.739 4.120 0.000 0.000 0.314 366 V C 0.217 176.275 176.094 -0.059 0.000 1.173 366 V CA -0.708 61.550 62.300 -0.071 0.000 1.052 366 V CB 1.506 33.285 31.823 -0.074 0.000 1.123 366 V HN 0.937 nan 8.190 nan 0.000 0.454 367 T N -2.080 112.439 114.554 -0.060 0.000 2.852 367 T HA 0.307 4.657 4.350 0.000 0.000 0.281 367 T C 1.150 175.823 174.700 -0.044 0.000 0.993 367 T CA 0.467 62.538 62.100 -0.049 0.000 0.933 367 T CB 1.026 69.864 68.868 -0.050 0.000 1.187 367 T HN 0.823 nan 8.240 nan 0.000 0.559 368 S N 0.151 115.828 115.700 -0.037 0.000 2.440 368 S HA -0.061 4.409 4.470 0.000 0.000 0.238 368 S C 1.728 176.308 174.600 -0.035 0.000 1.010 368 S CA 1.200 59.380 58.200 -0.033 0.000 0.972 368 S CB -0.801 62.382 63.200 -0.028 0.000 0.774 368 S HN 0.889 nan 8.310 nan 0.000 0.501 369 S N 0.016 115.693 115.700 -0.038 0.000 2.573 369 S HA 0.440 4.910 4.470 0.000 0.000 0.244 369 S C 0.930 175.503 174.600 -0.046 0.000 0.984 369 S CA 0.294 58.471 58.200 -0.038 0.000 1.001 369 S CB -0.022 63.156 63.200 -0.036 0.000 0.788 369 S HN 0.642 nan 8.310 nan 0.000 0.456 370 G N 0.622 109.392 108.800 -0.050 0.000 2.323 370 G HA2 -0.196 3.765 3.960 0.000 0.000 0.292 370 G HA3 -0.196 3.765 3.960 0.000 0.000 0.292 370 G C -0.180 174.677 174.900 -0.072 0.000 1.040 370 G CA 0.277 45.341 45.100 -0.060 0.000 0.942 370 G HN 0.888 nan 8.290 nan 0.000 0.506 371 V N 0.449 120.316 119.914 -0.077 0.000 2.604 371 V HA 0.584 4.704 4.120 0.000 0.000 0.305 371 V C 0.924 176.954 176.094 -0.108 0.000 1.043 371 V CA -1.109 61.134 62.300 -0.095 0.000 0.888 371 V CB 1.922 33.692 31.823 -0.088 0.000 0.995 371 V HN 0.375 nan 8.190 nan 0.000 0.429 372 L N 3.469 124.610 121.223 -0.136 0.000 2.483 372 L HA 0.216 4.556 4.340 0.000 0.000 0.275 372 L C -0.146 176.646 176.870 -0.130 0.000 1.220 372 L CA 0.401 55.157 54.840 -0.140 0.000 0.833 372 L CB 0.414 42.369 42.059 -0.173 0.000 1.102 372 L HN 0.531 nan 8.230 nan 0.000 0.490 373 L N 3.916 125.074 121.223 -0.108 0.000 2.353 373 L HA 0.425 4.765 4.340 0.000 0.000 0.270 373 L C -1.108 175.712 176.870 -0.083 0.000 1.003 373 L CA -0.171 54.615 54.840 -0.088 0.000 0.862 373 L CB 0.621 42.641 42.059 -0.066 0.000 1.221 373 L HN 0.434 nan 8.230 nan 0.000 0.430 374 L N 4.669 125.837 121.223 -0.090 0.000 2.277 374 L HA 0.302 4.643 4.340 0.000 0.000 0.284 374 L C 0.741 177.590 176.870 -0.036 0.000 1.028 374 L CA -0.740 54.060 54.840 -0.067 0.000 0.835 374 L CB 1.118 43.128 42.059 -0.083 0.000 1.215 374 L HN 0.581 nan 8.230 nan 0.000 0.425 375 D N 1.896 122.282 120.400 -0.022 0.000 2.605 375 D HA -0.221 4.420 4.640 0.000 0.000 0.219 375 D C 0.620 176.930 176.300 0.016 0.000 1.132 375 D CA 1.732 55.730 54.000 -0.004 0.000 0.968 375 D CB 0.209 41.009 40.800 0.000 0.000 1.330 375 D HN 0.593 nan 8.370 nan 0.000 0.512 376 N N -2.974 115.748 118.700 0.036 0.000 3.506 376 N HA -0.013 4.727 4.740 0.000 0.000 0.331 376 N C 0.694 176.265 175.510 0.101 0.000 1.631 376 N CA -0.537 52.559 53.050 0.076 0.000 0.786 376 N CB 0.033 38.572 38.487 0.086 0.000 2.023 376 N HN -0.006 nan 8.380 nan 0.000 0.621 377 Y N 1.783 122.107 120.300 0.039 0.000 2.003 377 Y HA -0.346 4.205 4.550 0.001 0.000 0.261 377 Y C 2.287 178.216 175.900 0.049 0.000 1.211 377 Y CA 3.330 61.458 58.100 0.046 0.000 1.098 377 Y CB -0.997 37.481 38.460 0.030 0.000 0.925 377 Y HN 0.552 nan 8.280 nan 0.000 0.498 378 T N 0.249 114.821 114.554 0.031 0.000 2.685 378 T HA -0.263 4.087 4.350 0.000 0.000 0.268 378 T C 1.462 176.097 174.700 -0.108 0.000 1.034 378 T CA 1.819 63.892 62.100 -0.044 0.000 1.149 378 T CB -0.429 68.469 68.868 0.049 0.000 0.860 378 T HN 0.552 nan 8.240 nan 0.000 0.449 379 D N 0.451 120.813 120.400 -0.063 0.000 2.162 379 D HA 0.039 4.679 4.640 0.000 0.000 0.205 379 D C 2.467 178.751 176.300 -0.026 0.000 0.964 379 D CA 0.544 54.520 54.000 -0.040 0.000 0.847 379 D CB -0.089 40.697 40.800 -0.022 0.000 0.988 379 D HN 0.325 nan 8.370 nan 0.000 0.480 380 R N 0.571 121.058 120.500 -0.021 0.000 2.082 380 R HA -0.131 4.209 4.340 0.000 0.000 0.234 380 R C 2.384 178.695 176.300 0.019 0.000 1.136 380 R CA 0.901 57.067 56.100 0.111 0.000 0.935 380 R CB -0.463 29.939 30.300 0.170 0.000 0.842 380 R HN 0.088 nan 8.270 nan 0.000 0.430 381 I N 1.190 121.598 120.570 -0.271 0.000 2.700 381 I HA -0.238 3.932 4.170 0.000 0.000 0.261 381 I C 2.265 178.304 176.117 -0.130 0.000 1.219 381 I CA 1.346 62.474 61.300 -0.287 0.000 1.463 381 I CB -0.163 37.486 38.000 -0.586 0.000 1.092 381 I HN 0.217 nan 8.210 nan 0.000 0.452 382 Q N -0.562 119.188 119.800 -0.083 0.000 2.187 382 Q HA -0.097 4.243 4.340 0.000 0.000 0.199 382 Q C 2.099 178.130 176.000 0.052 0.000 0.957 382 Q CA 1.287 57.080 55.803 -0.016 0.000 0.857 382 Q CB 0.195 28.925 28.738 -0.014 0.000 0.929 382 Q HN 0.436 nan 8.270 nan 0.000 0.453 383 V N 0.944 120.915 119.914 0.094 0.000 2.453 383 V HA -0.222 3.898 4.120 0.000 0.000 0.247 383 V C 2.193 178.424 176.094 0.228 0.000 1.048 383 V CA 1.169 63.594 62.300 0.209 0.000 1.049 383 V CB -0.327 31.652 31.823 0.261 0.000 0.672 383 V HN 0.368 nan 8.190 nan 0.000 0.457 384 L N -0.831 120.445 121.223 0.089 0.000 2.072 384 L HA -0.104 4.236 4.340 0.000 0.000 0.205 384 L C 2.812 179.676 176.870 -0.009 0.000 1.079 384 L CA 1.348 56.169 54.840 -0.031 0.000 0.752 384 L CB -0.650 41.304 42.059 -0.175 0.000 0.906 384 L HN 0.211 nan 8.230 nan 0.000 0.436 385 R N 0.267 120.770 120.500 0.005 0.000 2.112 385 R HA -0.206 4.134 4.340 0.000 0.000 0.242 385 R C 2.014 178.339 176.300 0.042 0.000 1.137 385 R CA 1.811 57.923 56.100 0.020 0.000 0.944 385 R CB -0.622 29.691 30.300 0.021 0.000 0.857 385 R HN 0.507 nan 8.270 nan 0.000 0.435 386 N N 0.355 119.096 118.700 0.069 0.000 2.300 386 N HA -0.108 4.632 4.740 0.000 0.000 0.179 386 N C 1.831 177.252 175.510 -0.148 0.000 1.016 386 N CA 0.701 53.789 53.050 0.063 0.000 0.876 386 N CB -0.024 38.563 38.487 0.165 0.000 0.979 386 N HN 0.263 nan 8.380 nan 0.000 0.432 387 M N 0.950 120.460 119.600 -0.150 0.000 2.086 387 M HA -0.119 4.361 4.480 0.000 0.000 0.261 387 M C 1.675 177.787 176.300 -0.313 0.000 1.067 387 M CA 1.400 56.441 55.300 -0.432 0.000 1.116 387 M CB 0.083 32.613 32.600 -0.117 0.000 1.348 387 M HN -0.147 nan 8.290 nan 0.000 0.407 388 V N -0.213 119.614 119.914 -0.146 0.000 2.626 388 V HA -0.237 3.883 4.120 0.000 0.000 0.252 388 V C 2.327 178.370 176.094 -0.085 0.000 1.067 388 V CA 2.031 64.259 62.300 -0.120 0.000 1.081 388 V CB -1.382 30.391 31.823 -0.083 0.000 0.686 388 V HN 0.617 nan 8.190 nan 0.000 0.468 389 H N -0.464 118.505 119.070 -0.167 0.000 2.436 389 H HA -0.071 4.486 4.556 0.000 0.000 0.294 389 H C 2.094 177.316 175.328 -0.177 0.000 1.048 389 H CA 1.650 57.630 56.048 -0.113 0.000 1.353 389 H CB -0.452 29.277 29.762 -0.055 0.000 1.414 389 H HN 0.403 nan 8.280 nan 0.000 0.536 390 C N 0.394 119.387 119.300 -0.511 0.000 2.466 390 C HA 0.210 4.670 4.460 0.000 0.000 0.278 390 C C 3.097 177.971 174.990 -0.193 0.000 1.288 390 C CA 0.811 59.383 59.018 -0.743 0.000 1.722 390 C CB -1.118 25.701 27.740 -1.536 0.000 2.017 390 C HN 0.757 nan 8.230 nan 0.000 0.488 391 A N 0.701 123.433 122.820 -0.148 0.000 1.940 391 A HA -0.262 4.058 4.320 0.000 0.000 0.219 391 A C 1.838 179.408 177.584 -0.024 0.000 1.176 391 A CA 2.405 54.444 52.037 0.003 0.000 0.631 391 A CB -0.694 18.271 19.000 -0.059 0.000 0.814 391 A HN 0.555 nan 8.150 nan 0.000 0.446 392 D N -0.524 119.854 120.400 -0.037 0.000 2.219 392 D HA -0.038 4.603 4.640 0.000 0.000 0.205 392 D C 0.934 177.335 176.300 0.169 0.000 0.970 392 D CA 0.785 54.833 54.000 0.079 0.000 0.851 392 D CB -0.084 40.798 40.800 0.137 0.000 0.943 392 D HN 0.399 nan 8.370 nan 0.000 0.488 393 L N 0.452 121.746 121.223 0.117 0.000 3.108 393 L HA 0.256 4.596 4.340 0.000 0.000 0.251 393 L C 1.059 178.093 176.870 0.273 0.000 1.315 393 L CA -0.103 54.836 54.840 0.166 0.000 1.048 393 L CB 0.422 42.508 42.059 0.045 0.000 1.432 393 L HN -0.014 nan 8.230 nan 0.000 0.543 394 S N -3.260 112.572 115.700 0.220 0.000 2.524 394 S HA 0.019 4.490 4.470 0.000 0.000 0.215 394 S C 1.148 175.736 174.600 -0.020 0.000 0.986 394 S CA -0.234 58.107 58.200 0.235 0.000 0.911 394 S CB -0.153 63.226 63.200 0.299 0.000 0.805 394 S HN 0.508 nan 8.310 nan 0.000 0.501 395 N N 3.080 121.732 118.700 -0.081 0.000 2.094 395 N HA -0.066 4.674 4.740 0.000 0.000 0.191 395 N C -1.375 173.998 175.510 -0.228 0.000 1.023 395 N CA 1.545 54.529 53.050 -0.112 0.000 0.857 395 N CB -0.905 37.589 38.487 0.013 0.000 1.013 395 N HN 0.439 nan 8.380 nan 0.000 0.426 396 P HA -0.026 nan 4.420 nan 0.000 0.242 396 P C 0.692 177.641 177.300 -0.585 0.000 1.197 396 P CA 1.081 63.407 63.100 -1.290 0.000 0.765 396 P CB 0.001 31.162 31.700 -0.898 0.000 0.936 397 T N -4.900 109.457 114.554 -0.328 0.000 3.122 397 T HA 0.186 4.536 4.350 0.000 0.000 0.250 397 T C 0.747 175.510 174.700 0.106 0.000 1.067 397 T CA -0.176 61.808 62.100 -0.194 0.000 0.966 397 T CB -0.198 68.418 68.868 -0.419 0.000 1.002 397 T HN -0.129 nan 8.240 nan 0.000 0.542 398 K N 2.298 122.704 120.400 0.010 0.000 2.168 398 K HA 0.458 4.778 4.320 0.000 0.000 0.239 398 K C 0.433 177.090 176.600 0.095 0.000 0.999 398 K CA -0.429 55.876 56.287 0.030 0.000 0.900 398 K CB 1.451 33.941 32.500 -0.016 0.000 1.111 398 K HN 0.395 nan 8.250 nan 0.000 0.452 399 S N 0.746 116.497 115.700 0.085 0.000 2.558 399 S HA -0.080 4.390 4.470 0.000 0.000 0.293 399 S C 1.439 176.079 174.600 0.067 0.000 1.292 399 S CA -0.430 57.809 58.200 0.065 0.000 1.063 399 S CB 0.201 63.423 63.200 0.036 0.000 0.831 399 S HN 0.588 nan 8.310 nan 0.000 0.499 400 L N 2.962 124.191 121.223 0.009 0.000 2.030 400 L HA -0.240 4.100 4.340 0.000 0.000 0.222 400 L C 2.619 179.397 176.870 -0.153 0.000 1.082 400 L CA 2.790 57.577 54.840 -0.087 0.000 0.785 400 L CB -1.217 40.659 42.059 -0.305 0.000 0.895 400 L HN 1.056 nan 8.230 nan 0.000 0.439 401 E N -0.788 119.313 120.200 -0.165 0.000 2.070 401 E HA -0.263 4.087 4.350 0.000 0.000 0.197 401 E C 2.184 178.681 176.600 -0.172 0.000 1.004 401 E CA 2.001 58.286 56.400 -0.192 0.000 0.805 401 E CB -0.368 29.233 29.700 -0.166 0.000 0.744 401 E HN 0.647 nan 8.360 nan 0.000 0.451 402 L N -0.145 121.047 121.223 -0.052 0.000 2.056 402 L HA -0.162 4.178 4.340 0.000 0.000 0.207 402 L C 2.733 179.731 176.870 0.213 0.000 1.078 402 L CA 1.310 56.169 54.840 0.030 0.000 0.749 402 L CB -0.694 41.489 42.059 0.206 0.000 0.901 402 L HN 0.318 nan 8.230 nan 0.000 0.433 403 Y N 1.455 121.849 120.300 0.157 0.000 2.242 403 Y HA -0.159 4.391 4.550 0.000 0.000 0.291 403 Y C 2.584 178.627 175.900 0.238 0.000 1.137 403 Y CA 1.237 59.509 58.100 0.287 0.000 1.181 403 Y CB -0.358 38.226 38.460 0.207 0.000 0.989 403 Y HN 0.017 nan 8.280 nan 0.000 0.527 404 R N -0.228 120.236 120.500 -0.059 0.000 2.148 404 R HA -0.092 4.248 4.340 0.000 0.000 0.223 404 R C 2.248 178.501 176.300 -0.079 0.000 1.088 404 R CA 1.338 57.366 56.100 -0.120 0.000 0.985 404 R CB -0.224 29.940 30.300 -0.227 0.000 0.880 404 R HN 0.458 nan 8.270 nan 0.000 0.451 405 Q N -0.880 118.815 119.800 -0.176 0.000 2.172 405 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 405 Q C 1.407 177.314 176.000 -0.155 0.000 0.964 405 Q CA 1.164 56.775 55.803 -0.320 0.000 0.855 405 Q CB 0.063 28.321 28.738 -0.800 0.000 0.918 405 Q HN 0.468 nan 8.270 nan 0.000 0.444 406 W N -0.124 121.245 121.300 0.114 0.000 2.453 406 W HA -0.082 4.578 4.660 0.000 0.000 0.289 406 W C 2.301 178.901 176.519 0.136 0.000 1.215 406 W CA 0.776 58.259 57.345 0.230 0.000 1.297 406 W CB 0.046 29.709 29.460 0.338 0.000 1.113 406 W HN 0.028 nan 8.180 nan 0.000 0.551 407 T N 0.202 114.913 114.554 0.261 0.000 2.746 407 T HA -0.191 4.159 4.350 0.000 0.000 0.267 407 T C 0.977 175.669 174.700 -0.013 0.000 1.039 407 T CA 1.792 63.919 62.100 0.044 0.000 1.142 407 T CB -0.422 68.421 68.868 -0.041 0.000 0.866 407 T HN 0.015 nan 8.240 nan 0.000 0.444 408 D N 0.822 121.231 120.400 0.014 0.000 2.144 408 D HA -0.014 4.626 4.640 0.000 0.000 0.200 408 D C 2.378 178.674 176.300 -0.006 0.000 0.978 408 D CA 0.898 54.889 54.000 -0.015 0.000 0.833 408 D CB -0.187 40.597 40.800 -0.026 0.000 0.961 408 D HN 0.315 nan 8.370 nan 0.000 0.470 409 R N -0.169 120.371 120.500 0.066 0.000 2.073 409 R HA 0.006 4.346 4.340 0.000 0.000 0.229 409 R C 2.287 178.650 176.300 0.105 0.000 1.120 409 R CA 0.409 56.582 56.100 0.121 0.000 0.967 409 R CB -0.260 30.171 30.300 0.219 0.000 0.862 409 R HN 0.128 nan 8.270 nan 0.000 0.436 410 I N 0.429 121.021 120.570 0.037 0.000 2.315 410 I HA -0.217 3.953 4.170 0.000 0.000 0.248 410 I C 1.768 177.604 176.117 -0.469 0.000 1.117 410 I CA 1.373 62.458 61.300 -0.358 0.000 1.404 410 I CB 0.096 37.594 38.000 -0.836 0.000 1.071 410 I HN 0.103 nan 8.210 nan 0.000 0.419 411 M N -0.343 119.002 119.600 -0.425 0.000 2.319 411 M HA -0.131 4.349 4.480 0.000 0.000 0.265 411 M C 2.133 178.173 176.300 -0.434 0.000 1.068 411 M CA 1.255 56.199 55.300 -0.594 0.000 1.118 411 M CB -1.277 30.999 32.600 -0.541 0.000 1.395 411 M HN 0.355 nan 8.290 nan 0.000 0.435 412 E N 0.412 120.528 120.200 -0.141 0.000 2.047 412 E HA -0.224 4.126 4.350 0.000 0.000 0.191 412 E C 1.969 178.611 176.600 0.071 0.000 0.987 412 E CA 1.434 57.848 56.400 0.023 0.000 0.799 412 E CB 0.035 29.767 29.700 0.053 0.000 0.752 412 E HN 0.559 nan 8.360 nan 0.000 0.449 413 E N -0.804 119.438 120.200 0.071 0.000 2.077 413 E HA -0.187 4.163 4.350 0.000 0.000 0.193 413 E C 1.791 178.513 176.600 0.202 0.000 0.989 413 E CA 0.965 57.455 56.400 0.150 0.000 0.800 413 E CB -0.094 29.728 29.700 0.203 0.000 0.746 413 E HN 0.247 nan 8.360 nan 0.000 0.452 414 F N 0.005 119.879 119.950 -0.126 0.000 2.113 414 F HA -0.138 4.389 4.527 0.000 0.000 0.297 414 F C 2.011 177.802 175.800 -0.015 0.000 1.103 414 F CA 0.901 58.816 58.000 -0.143 0.000 1.248 414 F CB -0.638 38.186 39.000 -0.293 0.000 0.999 414 F HN 0.112 nan 8.300 nan 0.000 0.475 415 F N 0.353 120.383 119.950 0.133 0.000 2.293 415 F HA -0.145 4.382 4.527 0.000 0.000 0.300 415 F C 2.387 178.181 175.800 -0.009 0.000 1.086 415 F CA 0.770 58.786 58.000 0.027 0.000 1.375 415 F CB -1.454 37.548 39.000 0.002 0.000 1.045 415 F HN 0.116 nan 8.300 nan 0.000 0.516 416 Q N -0.330 119.579 119.800 0.182 0.000 2.167 416 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 416 Q C 2.237 178.237 176.000 0.000 0.000 0.970 416 Q CA 1.495 57.346 55.803 0.080 0.000 0.855 416 Q CB -0.284 28.495 28.738 0.067 0.000 0.911 416 Q HN 0.529 nan 8.270 nan 0.000 0.438 417 Q N -0.160 119.615 119.800 -0.043 0.000 2.123 417 Q HA -0.107 4.233 4.340 0.000 0.000 0.199 417 Q C 1.955 177.884 176.000 -0.118 0.000 0.966 417 Q CA 1.383 57.060 55.803 -0.209 0.000 0.845 417 Q CB -0.179 28.375 28.738 -0.306 0.000 0.907 417 Q HN 0.388 nan 8.270 nan 0.000 0.439 418 G N 0.410 109.208 108.800 -0.004 0.000 2.443 418 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 418 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 418 G C 0.886 175.803 174.900 0.028 0.000 1.131 418 G CA 0.927 46.047 45.100 0.034 0.000 0.775 418 G HN 0.362 nan 8.290 nan 0.000 0.547 419 D N 0.781 121.194 120.400 0.022 0.000 2.103 419 D HA -0.030 4.610 4.640 0.000 0.000 0.199 419 D C 2.494 178.818 176.300 0.039 0.000 0.978 419 D CA 0.739 54.754 54.000 0.025 0.000 0.829 419 D CB -0.094 40.719 40.800 0.021 0.000 0.981 419 D HN 0.245 nan 8.370 nan 0.000 0.464 420 K N 0.755 121.170 120.400 0.025 0.000 2.097 420 K HA -0.101 4.219 4.320 0.000 0.000 0.205 420 K C 2.068 178.757 176.600 0.148 0.000 1.050 420 K CA 0.671 56.997 56.287 0.066 0.000 0.938 420 K CB -0.088 32.417 32.500 0.009 0.000 0.718 420 K HN 0.241 nan 8.250 nan 0.000 0.442 421 E N 0.728 121.020 120.200 0.153 0.000 2.085 421 E HA -0.183 4.168 4.350 0.000 0.000 0.194 421 E C 2.223 178.893 176.600 0.116 0.000 0.994 421 E CA 1.010 57.532 56.400 0.202 0.000 0.801 421 E CB 0.038 29.836 29.700 0.163 0.000 0.743 421 E HN 0.174 nan 8.360 nan 0.000 0.453 422 R N 0.874 121.424 120.500 0.084 0.000 2.090 422 R HA -0.140 4.200 4.340 0.000 0.000 0.228 422 R C 1.892 178.227 176.300 0.059 0.000 1.110 422 R CA 1.274 57.414 56.100 0.066 0.000 0.973 422 R CB 0.011 30.351 30.300 0.065 0.000 0.869 422 R HN 0.121 nan 8.270 nan 0.000 0.440 423 E N 0.011 120.248 120.200 0.063 0.000 2.171 423 E HA -0.180 4.170 4.350 0.000 0.000 0.197 423 E C 1.044 177.673 176.600 0.050 0.000 0.997 423 E CA 1.234 57.666 56.400 0.054 0.000 0.810 423 E CB 0.149 29.884 29.700 0.059 0.000 0.738 423 E HN 0.266 nan 8.360 nan 0.000 0.467 424 R N -0.964 119.572 120.500 0.061 0.000 2.552 424 R HA 0.165 4.505 4.340 0.000 0.000 0.314 424 R C 0.882 177.201 176.300 0.032 0.000 1.041 424 R CA 0.434 56.562 56.100 0.047 0.000 1.076 424 R CB 0.849 31.184 30.300 0.059 0.000 1.290 424 R HN 0.202 nan 8.270 nan 0.000 0.563 425 G N 1.642 110.461 108.800 0.032 0.000 2.216 425 G HA2 -0.361 3.599 3.960 0.000 0.000 0.269 425 G HA3 -0.361 3.599 3.960 0.000 0.000 0.269 425 G C 0.374 175.286 174.900 0.021 0.000 0.981 425 G CA 0.795 45.908 45.100 0.022 0.000 0.658 425 G HN 0.262 nan 8.290 nan 0.000 0.539 426 M N -0.053 119.565 119.600 0.030 0.000 2.163 426 M HA 0.429 4.909 4.480 0.000 0.000 0.305 426 M C 0.736 177.058 176.300 0.036 0.000 1.166 426 M CA -0.105 55.210 55.300 0.025 0.000 1.132 426 M CB 0.456 33.076 32.600 0.033 0.000 1.413 426 M HN 0.178 nan 8.290 nan 0.000 0.478 427 E N 0.913 121.130 120.200 0.029 0.000 2.354 427 E HA 0.298 4.648 4.350 0.000 0.000 0.269 427 E C -1.112 175.516 176.600 0.046 0.000 1.036 427 E CA -0.128 56.291 56.400 0.032 0.000 0.876 427 E CB 0.747 30.460 29.700 0.022 0.000 1.009 427 E HN 0.363 nan 8.360 nan 0.000 0.416 428 I N 2.338 122.936 120.570 0.045 0.000 2.353 428 I HA 0.099 4.269 4.170 0.000 0.000 0.293 428 I C -0.152 175.987 176.117 0.038 0.000 0.992 428 I CA -0.496 60.834 61.300 0.049 0.000 1.268 428 I CB 1.468 39.500 38.000 0.053 0.000 1.387 428 I HN 0.369 nan 8.210 nan 0.000 0.478 429 S N 8.686 124.401 115.700 0.026 0.000 2.498 429 S HA 0.079 4.550 4.470 0.000 0.000 0.281 429 S C -1.286 173.332 174.600 0.029 0.000 1.265 429 S CA -0.978 57.227 58.200 0.009 0.000 1.071 429 S CB 0.372 63.551 63.200 -0.035 0.000 0.894 429 S HN 0.532 nan 8.310 nan 0.000 0.491 430 P HA -0.202 nan 4.420 nan 0.000 0.217 430 P C 0.901 178.260 177.300 0.099 0.000 1.151 430 P CA 1.521 64.658 63.100 0.062 0.000 0.849 430 P CB -0.001 31.727 31.700 0.048 0.000 0.787 431 M N -1.818 117.839 119.600 0.095 0.000 2.659 431 M HA -0.001 4.479 4.480 0.000 0.000 0.243 431 M C 1.229 177.671 176.300 0.237 0.000 1.111 431 M CA 0.663 56.058 55.300 0.158 0.000 1.070 431 M CB -0.376 32.322 32.600 0.162 0.000 1.525 431 M HN -0.016 nan 8.290 nan 0.000 0.517 432 C N -0.128 119.271 119.300 0.166 0.000 2.906 432 C HA 0.154 4.614 4.460 0.000 0.000 0.274 432 C C 0.768 175.954 174.990 0.326 0.000 1.257 432 C CA -0.589 58.560 59.018 0.218 0.000 1.695 432 C CB -0.913 26.805 27.740 -0.036 0.000 1.958 432 C HN 0.345 nan 8.230 nan 0.000 0.619 433 D N 1.828 122.366 120.400 0.230 0.000 2.339 433 D HA 0.076 4.716 4.640 0.000 0.000 0.241 433 D C 1.238 177.439 176.300 -0.165 0.000 1.183 433 D CA 0.068 54.101 54.000 0.054 0.000 0.859 433 D CB 0.696 41.532 40.800 0.060 0.000 1.067 433 D HN 0.497 nan 8.370 nan 0.000 0.484 434 K N 2.690 122.699 120.400 -0.653 0.000 2.525 434 K HA -0.050 4.271 4.320 0.000 0.000 0.192 434 K C 0.177 176.286 176.600 -0.817 0.000 1.029 434 K CA 0.710 56.197 56.287 -1.333 0.000 1.029 434 K CB -0.066 31.483 32.500 -1.585 0.000 0.814 434 K HN 0.467 nan 8.250 nan 0.000 0.503 435 H N -0.209 118.727 119.070 -0.223 0.000 2.622 435 H HA 0.146 4.702 4.556 0.000 0.000 0.269 435 H C 0.369 175.660 175.328 -0.061 0.000 0.977 435 H CA 0.769 56.743 56.048 -0.123 0.000 1.179 435 H CB 1.162 30.873 29.762 -0.085 0.000 1.458 435 H HN 0.287 nan 8.280 nan 0.000 0.531 436 T N -1.746 112.828 114.554 0.033 0.000 3.092 436 T HA 0.323 4.673 4.350 0.000 0.000 0.273 436 T C 0.792 175.533 174.700 0.068 0.000 0.898 436 T CA 0.031 62.164 62.100 0.054 0.000 0.868 436 T CB 0.515 69.418 68.868 0.059 0.000 1.228 436 T HN 0.258 nan 8.240 nan 0.000 0.555 437 A N 2.174 125.052 122.820 0.096 0.000 2.276 437 A HA 0.695 5.015 4.320 0.000 0.000 0.300 437 A C 0.492 178.175 177.584 0.165 0.000 1.235 437 A CA -0.426 51.702 52.037 0.152 0.000 0.867 437 A CB 0.344 19.493 19.000 0.249 0.000 1.137 437 A HN 0.266 nan 8.150 nan 0.000 0.527 438 S N 2.763 118.531 115.700 0.114 0.000 2.505 438 S HA 0.206 4.676 4.470 0.000 0.000 0.276 438 S C 1.164 175.822 174.600 0.097 0.000 1.274 438 S CA -0.475 57.786 58.200 0.101 0.000 1.053 438 S CB 0.569 63.812 63.200 0.072 0.000 0.919 438 S HN 0.675 nan 8.310 nan 0.000 0.490 439 V N 4.952 124.930 119.914 0.105 0.000 2.490 439 V HA -0.109 4.011 4.120 0.000 0.000 0.250 439 V C 2.172 178.269 176.094 0.005 0.000 1.061 439 V CA 2.136 64.460 62.300 0.040 0.000 1.064 439 V CB -0.934 30.930 31.823 0.068 0.000 0.670 439 V HN 0.813 nan 8.190 nan 0.000 0.461 440 E N 0.141 120.390 120.200 0.082 0.000 2.016 440 E HA -0.112 4.238 4.350 0.000 0.000 0.190 440 E C 2.244 178.885 176.600 0.068 0.000 0.985 440 E CA 0.920 57.401 56.400 0.135 0.000 0.802 440 E CB -0.330 29.471 29.700 0.168 0.000 0.762 440 E HN 0.460 nan 8.360 nan 0.000 0.448 441 K N 0.588 121.028 120.400 0.067 0.000 2.034 441 K HA -0.161 4.159 4.320 0.000 0.000 0.214 441 K C 2.346 178.981 176.600 0.058 0.000 1.051 441 K CA 1.704 58.032 56.287 0.067 0.000 0.931 441 K CB -0.391 32.145 32.500 0.062 0.000 0.715 441 K HN -0.003 nan 8.250 nan 0.000 0.446 442 S N 1.034 116.753 115.700 0.031 0.000 2.400 442 S HA -0.153 4.317 4.470 0.000 0.000 0.232 442 S C 1.898 176.513 174.600 0.026 0.000 1.025 442 S CA 1.182 59.394 58.200 0.020 0.000 0.993 442 S CB -0.120 63.067 63.200 -0.022 0.000 0.808 442 S HN 0.250 nan 8.310 nan 0.000 0.478 443 Q N 0.709 120.473 119.800 -0.060 0.000 2.137 443 Q HA 0.105 4.445 4.340 0.000 0.000 0.198 443 Q C 2.345 178.402 176.000 0.096 0.000 0.960 443 Q CA 0.721 56.484 55.803 -0.065 0.000 0.847 443 Q CB -0.812 27.553 28.738 -0.621 0.000 0.915 443 Q HN 0.416 nan 8.270 nan 0.000 0.448 444 V N 0.047 120.014 119.914 0.089 0.000 2.295 444 V HA -0.211 3.909 4.120 0.000 0.000 0.246 444 V C 2.182 178.392 176.094 0.192 0.000 1.049 444 V CA 1.995 64.386 62.300 0.150 0.000 1.024 444 V CB -1.309 30.600 31.823 0.144 0.000 0.648 444 V HN 0.455 nan 8.190 nan 0.000 0.447 445 G N -0.707 108.220 108.800 0.213 0.000 2.446 445 G HA2 -0.339 3.621 3.960 0.000 0.000 0.217 445 G HA3 -0.339 3.621 3.960 0.000 0.000 0.217 445 G C 1.561 176.671 174.900 0.351 0.000 1.168 445 G CA 1.125 46.404 45.100 0.299 0.000 0.771 445 G HN 0.469 nan 8.290 nan 0.000 0.551 446 F N 1.384 121.402 119.950 0.113 0.000 2.161 446 F HA 0.014 4.541 4.527 0.000 0.000 0.300 446 F C 2.394 178.268 175.800 0.124 0.000 1.089 446 F CA 0.941 58.995 58.000 0.090 0.000 1.282 446 F CB -0.206 38.804 39.000 0.017 0.000 1.010 446 F HN 0.129 nan 8.300 nan 0.000 0.485 447 I N -0.151 120.430 120.570 0.018 0.000 2.233 447 I HA -0.249 3.922 4.170 0.000 0.000 0.243 447 I C 2.047 178.191 176.117 0.044 0.000 1.093 447 I CA 1.371 62.648 61.300 -0.038 0.000 1.380 447 I CB -0.517 37.512 38.000 0.049 0.000 1.067 447 I HN -0.007 nan 8.210 nan 0.000 0.413 448 D N 0.139 120.591 120.400 0.087 0.000 2.117 448 D HA -0.179 4.461 4.640 0.000 0.000 0.197 448 D C 1.840 178.084 176.300 -0.093 0.000 0.987 448 D CA 1.758 55.745 54.000 -0.021 0.000 0.829 448 D CB -0.141 40.613 40.800 -0.077 0.000 0.961 448 D HN 0.379 nan 8.370 nan 0.000 0.460 449 Y N -0.776 119.573 120.300 0.082 0.000 2.478 449 Y HA 0.178 4.728 4.550 0.000 0.000 0.261 449 Y C 1.835 177.790 175.900 0.092 0.000 1.127 449 Y CA 0.006 58.164 58.100 0.097 0.000 1.288 449 Y CB 0.706 39.227 38.460 0.102 0.000 1.084 449 Y HN -0.058 nan 8.280 nan 0.000 0.530 450 I N -2.494 118.157 120.570 0.134 0.000 3.878 450 I HA 0.007 4.177 4.170 0.000 0.000 0.273 450 I C 1.783 177.854 176.117 -0.077 0.000 1.165 450 I CA 0.538 61.835 61.300 -0.005 0.000 1.360 450 I CB -0.714 37.209 38.000 -0.128 0.000 1.539 450 I HN -0.118 nan 8.210 nan 0.000 0.447 451 V N 0.997 120.781 119.914 -0.216 0.000 2.346 451 V HA -0.213 3.907 4.120 0.000 0.000 0.244 451 V C 2.550 178.725 176.094 0.136 0.000 1.037 451 V CA 2.111 64.344 62.300 -0.111 0.000 1.029 451 V CB -0.992 30.668 31.823 -0.271 0.000 0.663 451 V HN 0.431 nan 8.190 nan 0.000 0.454 452 H N 1.453 120.539 119.070 0.027 0.000 2.299 452 H HA -0.063 4.493 4.556 0.000 0.000 0.302 452 H C -0.162 175.222 175.328 0.092 0.000 1.078 452 H CA 2.060 58.153 56.048 0.074 0.000 1.323 452 H CB -1.242 28.532 29.762 0.020 0.000 1.381 452 H HN 0.273 nan 8.280 nan 0.000 0.498 453 P HA -0.181 nan 4.420 nan 0.000 0.217 453 P C 1.628 178.899 177.300 -0.049 0.000 1.151 453 P CA 1.408 64.485 63.100 -0.038 0.000 0.849 453 P CB -0.068 31.674 31.700 0.071 0.000 0.787 454 L N -2.355 118.862 121.223 -0.010 0.000 2.044 454 L HA -0.007 4.333 4.340 0.000 0.000 0.205 454 L C 2.113 178.902 176.870 -0.134 0.000 1.075 454 L CA 1.670 56.456 54.840 -0.091 0.000 0.747 454 L CB -1.116 40.844 42.059 -0.164 0.000 0.903 454 L HN -0.061 nan 8.230 nan 0.000 0.435 455 W N 0.328 121.586 121.300 -0.072 0.000 2.402 455 W HA -0.114 4.546 4.660 0.000 0.000 0.286 455 W C 2.602 179.099 176.519 -0.036 0.000 1.221 455 W CA 1.332 58.665 57.345 -0.020 0.000 1.257 455 W CB -0.104 29.322 29.460 -0.058 0.000 1.120 455 W HN 0.271 nan 8.180 nan 0.000 0.551 456 E N -0.255 119.947 120.200 0.003 0.000 2.097 456 E HA -0.238 4.112 4.350 0.000 0.000 0.196 456 E C 1.795 178.377 176.600 -0.029 0.000 1.000 456 E CA 2.102 58.433 56.400 -0.114 0.000 0.804 456 E CB -0.165 29.324 29.700 -0.351 0.000 0.740 456 E HN 0.100 nan 8.360 nan 0.000 0.454 457 T N 0.511 115.050 114.554 -0.025 0.000 2.857 457 T HA -0.146 4.204 4.350 0.000 0.000 0.266 457 T C 1.154 175.849 174.700 -0.008 0.000 1.048 457 T CA 0.966 63.052 62.100 -0.024 0.000 1.139 457 T CB -0.348 68.502 68.868 -0.029 0.000 0.874 457 T HN 0.427 nan 8.240 nan 0.000 0.455 458 W N 2.111 123.339 121.300 -0.120 0.000 2.379 458 W HA -0.095 4.565 4.660 0.000 0.000 0.307 458 W C 2.493 178.994 176.519 -0.030 0.000 1.200 458 W CA 1.231 58.505 57.345 -0.118 0.000 1.297 458 W CB -0.573 28.724 29.460 -0.272 0.000 1.140 458 W HN 0.288 nan 8.180 nan 0.000 0.507 459 A N 0.987 123.862 122.820 0.092 0.000 1.917 459 A HA -0.277 4.043 4.320 0.000 0.000 0.219 459 A C 1.643 179.164 177.584 -0.105 0.000 1.182 459 A CA 2.330 54.372 52.037 0.009 0.000 0.633 459 A CB -1.136 17.907 19.000 0.071 0.000 0.819 459 A HN 0.277 nan 8.150 nan 0.000 0.448 460 D N -0.667 119.674 120.400 -0.099 0.000 2.144 460 D HA -0.116 4.524 4.640 0.000 0.000 0.199 460 D C 1.783 177.980 176.300 -0.173 0.000 0.984 460 D CA 1.150 55.084 54.000 -0.110 0.000 0.834 460 D CB -0.349 40.399 40.800 -0.087 0.000 0.955 460 D HN 0.375 nan 8.370 nan 0.000 0.465 461 L N 0.434 121.496 121.223 -0.268 0.000 2.093 461 L HA -0.081 4.259 4.340 0.000 0.000 0.208 461 L C 1.477 178.118 176.870 -0.381 0.000 1.085 461 L CA 1.061 55.690 54.840 -0.352 0.000 0.755 461 L CB 0.156 41.904 42.059 -0.519 0.000 0.904 461 L HN 0.019 nan 8.230 nan 0.000 0.435 462 V N -1.727 117.931 119.914 -0.426 0.000 2.887 462 V HA 0.320 4.440 4.120 0.000 0.000 0.370 462 V C 0.042 176.026 176.094 -0.183 0.000 1.322 462 V CA -0.542 61.565 62.300 -0.321 0.000 1.267 462 V CB -0.852 30.742 31.823 -0.381 0.000 1.344 462 V HN 0.535 nan 8.190 nan 0.000 0.573 463 Q N 1.278 120.988 119.800 -0.150 0.000 2.373 463 Q HA 0.490 4.830 4.340 0.000 0.000 0.255 463 Q C -1.864 174.090 176.000 -0.077 0.000 0.980 463 Q CA -0.920 54.826 55.803 -0.095 0.000 0.882 463 Q CB 0.581 29.272 28.738 -0.079 0.000 1.249 463 Q HN 0.363 nan 8.270 nan 0.000 0.438 464 P HA 0.130 nan 4.420 nan 0.000 0.254 464 P C -0.732 176.542 177.300 -0.044 0.000 1.620 464 P CA -0.148 62.924 63.100 -0.047 0.000 1.050 464 P CB 0.442 32.121 31.700 -0.035 0.000 1.539 465 D N 1.610 121.980 120.400 -0.051 0.000 2.158 465 D HA -0.155 4.485 4.640 0.000 0.000 0.197 465 D C 1.509 177.783 176.300 -0.043 0.000 0.995 465 D CA 1.515 55.490 54.000 -0.041 0.000 0.846 465 D CB -0.451 40.330 40.800 -0.032 0.000 0.941 465 D HN 0.276 nan 8.370 nan 0.000 0.456 466 A N 0.145 122.952 122.820 -0.021 0.000 2.460 466 A HA 0.093 4.414 4.320 0.000 0.000 0.258 466 A C 1.748 179.306 177.584 -0.044 0.000 1.300 466 A CA -0.128 51.896 52.037 -0.022 0.000 0.913 466 A CB 0.189 19.269 19.000 0.134 0.000 1.031 466 A HN -0.071 nan 8.150 nan 0.000 0.512 467 Q N 1.104 120.879 119.800 -0.041 0.000 2.050 467 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 467 Q C 1.048 177.017 176.000 -0.052 0.000 0.980 467 Q CA 2.326 58.110 55.803 -0.032 0.000 0.840 467 Q CB -0.222 28.503 28.738 -0.023 0.000 0.898 467 Q HN 0.610 nan 8.270 nan 0.000 0.424 468 D N -0.123 120.234 120.400 -0.072 0.000 2.116 468 D HA -0.185 4.455 4.640 0.000 0.000 0.193 468 D C 1.927 178.158 176.300 -0.116 0.000 0.998 468 D CA 1.423 55.377 54.000 -0.075 0.000 0.836 468 D CB -0.327 40.427 40.800 -0.078 0.000 0.951 468 D HN 0.357 nan 8.370 nan 0.000 0.449 469 I N 0.172 120.612 120.570 -0.217 0.000 2.208 469 I HA -0.259 3.911 4.170 0.000 0.000 0.245 469 I C 2.210 178.183 176.117 -0.241 0.000 1.097 469 I CA 0.516 61.612 61.300 -0.339 0.000 1.363 469 I CB -0.061 37.565 38.000 -0.623 0.000 1.051 469 I HN 0.013 nan 8.210 nan 0.000 0.413 470 L N 0.312 121.459 121.223 -0.126 0.000 2.093 470 L HA -0.211 4.129 4.340 0.000 0.000 0.208 470 L C 2.025 178.893 176.870 -0.004 0.000 1.085 470 L CA 1.868 56.693 54.840 -0.025 0.000 0.755 470 L CB -0.981 41.103 42.059 0.041 0.000 0.904 470 L HN 0.202 nan 8.230 nan 0.000 0.435 471 D N -1.368 119.021 120.400 -0.018 0.000 2.097 471 D HA -0.140 4.500 4.640 0.000 0.000 0.197 471 D C 2.055 178.354 176.300 -0.002 0.000 0.984 471 D CA 1.702 55.700 54.000 -0.002 0.000 0.826 471 D CB -0.136 40.661 40.800 -0.005 0.000 0.973 471 D HN 0.256 nan 8.370 nan 0.000 0.460 472 T N 1.463 116.004 114.554 -0.021 0.000 2.684 472 T HA -0.167 4.183 4.350 0.000 0.000 0.267 472 T C 1.940 176.640 174.700 -0.001 0.000 1.036 472 T CA 0.645 62.743 62.100 -0.003 0.000 1.148 472 T CB -0.404 68.464 68.868 -0.000 0.000 0.863 472 T HN 0.017 nan 8.240 nan 0.000 0.436 473 L N 1.346 122.540 121.223 -0.048 0.000 1.970 473 L HA -0.098 4.242 4.340 0.000 0.000 0.212 473 L C 2.542 179.428 176.870 0.026 0.000 1.071 473 L CA 2.033 56.846 54.840 -0.044 0.000 0.751 473 L CB -0.714 41.297 42.059 -0.080 0.000 0.889 473 L HN 0.291 nan 8.230 nan 0.000 0.432 474 E N -1.000 119.214 120.200 0.023 0.000 2.130 474 E HA -0.275 4.075 4.350 0.000 0.000 0.196 474 E C 1.796 178.431 176.600 0.058 0.000 0.998 474 E CA 1.651 58.058 56.400 0.011 0.000 0.806 474 E CB -0.146 29.548 29.700 -0.009 0.000 0.738 474 E HN 0.626 nan 8.360 nan 0.000 0.459 475 D N -0.082 120.359 120.400 0.068 0.000 2.097 475 D HA -0.132 4.509 4.640 0.000 0.000 0.197 475 D C 1.746 178.145 176.300 0.165 0.000 0.984 475 D CA 0.806 54.863 54.000 0.095 0.000 0.826 475 D CB -0.115 40.725 40.800 0.067 0.000 0.973 475 D HN 0.180 nan 8.370 nan 0.000 0.460 476 N N 1.046 119.858 118.700 0.187 0.000 2.166 476 N HA -0.132 4.608 4.740 0.000 0.000 0.186 476 N C 1.787 177.572 175.510 0.459 0.000 1.019 476 N CA 0.370 53.620 53.050 0.334 0.000 0.856 476 N CB -0.332 38.403 38.487 0.413 0.000 0.993 476 N HN 0.162 nan 8.380 nan 0.000 0.426 477 R N 1.297 121.991 120.500 0.323 0.000 2.094 477 R HA -0.087 4.253 4.340 0.000 0.000 0.239 477 R C 1.162 177.625 176.300 0.272 0.000 1.137 477 R CA 1.749 58.021 56.100 0.286 0.000 0.943 477 R CB -0.514 29.866 30.300 0.134 0.000 0.850 477 R HN 0.370 nan 8.270 nan 0.000 0.433 478 N N -0.771 118.053 118.700 0.206 0.000 2.331 478 N HA -0.153 4.587 4.740 0.000 0.000 0.180 478 N C 1.268 176.877 175.510 0.165 0.000 1.019 478 N CA 1.032 54.174 53.050 0.152 0.000 0.881 478 N CB -0.267 38.280 38.487 0.100 0.000 0.972 478 N HN 0.297 nan 8.380 nan 0.000 0.435 479 W N 1.016 122.345 121.300 0.047 0.000 2.333 479 W HA -0.193 4.467 4.660 0.000 0.000 0.316 479 W C 1.410 177.891 176.519 -0.064 0.000 1.215 479 W CA 1.348 58.670 57.345 -0.038 0.000 1.278 479 W CB -0.576 28.820 29.460 -0.107 0.000 1.154 479 W HN 0.055 nan 8.180 nan 0.000 0.486 480 Y N 0.349 120.775 120.300 0.209 0.000 2.274 480 Y HA -0.255 4.295 4.550 0.000 0.000 0.290 480 Y C 2.611 178.472 175.900 -0.065 0.000 1.145 480 Y CA 2.122 60.241 58.100 0.032 0.000 1.203 480 Y CB -1.078 37.495 38.460 0.188 0.000 0.984 480 Y HN 0.081 nan 8.280 nan 0.000 0.533 481 Q N 0.436 120.313 119.800 0.129 0.000 2.046 481 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 481 Q C 2.341 178.321 176.000 -0.034 0.000 0.975 481 Q CA 2.229 58.068 55.803 0.061 0.000 0.836 481 Q CB -0.570 28.210 28.738 0.071 0.000 0.896 481 Q HN 0.374 nan 8.270 nan 0.000 0.428 482 S N -0.963 114.677 115.700 -0.101 0.000 2.474 482 S HA -0.067 4.404 4.470 0.000 0.000 0.235 482 S C 1.692 176.136 174.600 -0.260 0.000 0.997 482 S CA 0.853 58.956 58.200 -0.161 0.000 0.949 482 S CB -0.179 62.921 63.200 -0.167 0.000 0.766 482 S HN 0.296 nan 8.310 nan 0.000 0.517 483 M N 1.110 120.493 119.600 -0.361 0.000 2.447 483 M HA 0.387 4.867 4.480 0.000 0.000 0.264 483 M C 0.420 176.614 176.300 -0.177 0.000 1.095 483 M CA 0.249 55.314 55.300 -0.391 0.000 1.125 483 M CB -0.837 31.400 32.600 -0.605 0.000 1.389 483 M HN 0.336 nan 8.290 nan 0.000 0.459 484 I N 1.233 121.746 120.570 -0.095 0.000 2.441 484 I HA 0.124 4.294 4.170 0.000 0.000 0.287 484 I C -1.627 174.467 176.117 -0.039 0.000 1.049 484 I CA -1.698 59.580 61.300 -0.037 0.000 1.381 484 I CB 0.211 38.212 38.000 0.002 0.000 1.409 484 I HN 0.039 nan 8.210 nan 0.000 0.523 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 485 P CB 0.000 31.691 31.700 -0.015 0.000 0.726