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 1y2h_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 KLLQEEHCDI 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 0.000 176.524 176.600 -0.127 0.000 1.382 163 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 163 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 164 D N -0.343 119.944 120.400 -0.188 0.000 2.378 164 D HA -0.131 4.508 4.640 -0.001 0.000 0.222 164 D C 1.237 177.381 176.300 -0.261 0.000 0.980 164 D CA 0.983 54.865 54.000 -0.197 0.000 0.907 164 D CB -0.455 40.232 40.800 -0.189 0.000 0.899 164 D HN 0.367 nan 8.370 nan 0.000 0.527 165 H N -0.140 118.729 119.070 -0.335 0.000 2.423 165 H HA -0.015 4.540 4.556 -0.001 0.000 0.297 165 H C 1.991 177.065 175.328 -0.425 0.000 1.075 165 H CA 0.806 56.536 56.048 -0.531 0.000 1.342 165 H CB -0.138 28.940 29.762 -1.141 0.000 1.395 165 H HN 0.212 nan 8.280 nan 0.000 0.530 166 L N 1.001 122.121 121.223 -0.172 0.000 1.989 166 L HA -0.116 4.224 4.340 -0.001 0.000 0.211 166 L C 2.573 179.469 176.870 0.044 0.000 1.071 166 L CA 2.013 56.894 54.840 0.068 0.000 0.749 166 L CB -0.977 41.138 42.059 0.093 0.000 0.890 166 L HN 0.158 nan 8.230 nan 0.000 0.431 167 A N -0.561 122.256 122.820 -0.005 0.000 1.948 167 A HA -0.316 4.003 4.320 -0.001 0.000 0.220 167 A C 2.479 180.068 177.584 0.007 0.000 1.177 167 A CA 2.225 54.262 52.037 -0.001 0.000 0.636 167 A CB -0.758 18.227 19.000 -0.025 0.000 0.815 167 A HN 0.568 nan 8.150 nan 0.000 0.449 168 K N -0.712 119.686 120.400 -0.003 0.000 2.057 168 K HA -0.226 4.093 4.320 -0.001 0.000 0.207 168 K C 2.004 178.631 176.600 0.045 0.000 1.049 168 K CA 1.789 58.085 56.287 0.016 0.000 0.931 168 K CB -0.123 32.388 32.500 0.019 0.000 0.714 168 K HN 0.368 nan 8.250 nan 0.000 0.440 169 E N 0.886 121.129 120.200 0.072 0.000 2.150 169 E HA -0.075 4.274 4.350 -0.001 0.000 0.193 169 E C 1.629 178.275 176.600 0.075 0.000 0.985 169 E CA 0.860 57.316 56.400 0.093 0.000 0.814 169 E CB -0.055 29.736 29.700 0.151 0.000 0.752 169 E HN 0.352 nan 8.360 nan 0.000 0.466 170 L N 0.491 121.753 121.223 0.066 0.000 2.610 170 L HA 0.028 4.367 4.340 -0.001 0.000 0.232 170 L C 1.640 178.541 176.870 0.052 0.000 1.149 170 L CA 0.447 55.322 54.840 0.057 0.000 0.872 170 L CB -0.178 41.909 42.059 0.048 0.000 0.992 170 L HN 0.114 nan 8.230 nan 0.000 0.447 171 E N -0.031 120.198 120.200 0.048 0.000 2.285 171 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 171 E C 0.488 177.123 176.600 0.058 0.000 0.997 171 E CA 0.529 56.956 56.400 0.045 0.000 0.845 171 E CB 0.190 29.911 29.700 0.036 0.000 0.782 171 E HN 0.400 nan 8.360 nan 0.000 0.491 172 D N 0.265 120.704 120.400 0.065 0.000 2.336 172 D HA 0.013 4.652 4.640 -0.001 0.000 0.228 172 D C 1.267 177.624 176.300 0.094 0.000 1.120 172 D CA -0.050 53.995 54.000 0.075 0.000 0.839 172 D CB 0.288 41.130 40.800 0.069 0.000 0.932 172 D HN 0.059 nan 8.370 nan 0.000 0.509 173 L N 0.730 122.015 121.223 0.104 0.000 2.042 173 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 173 L C 1.212 178.223 176.870 0.235 0.000 1.076 173 L CA 1.572 56.500 54.840 0.146 0.000 0.749 173 L CB -0.148 41.987 42.059 0.126 0.000 0.893 173 L HN -0.025 nan 8.230 nan 0.000 0.432 174 N N -0.266 118.553 118.700 0.198 0.000 2.383 174 N HA 0.035 4.774 4.740 -0.001 0.000 0.192 174 N C -0.207 175.363 175.510 0.100 0.000 1.141 174 N CA 0.365 53.497 53.050 0.136 0.000 0.851 174 N CB 0.117 38.664 38.487 0.100 0.000 0.976 174 N HN 0.449 nan 8.380 nan 0.000 0.465 175 K N -0.664 119.815 120.400 0.132 0.000 2.208 175 K HA 0.143 4.462 4.320 -0.001 0.000 0.247 175 K C 0.343 177.073 176.600 0.217 0.000 0.953 175 K CA -0.775 55.608 56.287 0.160 0.000 0.837 175 K CB 1.895 34.470 32.500 0.125 0.000 1.131 175 K HN 0.046 nan 8.250 nan 0.000 0.431 176 W N 1.953 123.266 121.300 0.022 0.000 2.392 176 W HA -0.097 4.563 4.660 -0.000 0.000 0.279 176 W C 1.136 177.673 176.519 0.031 0.000 1.225 176 W CA 1.644 58.999 57.345 0.017 0.000 1.233 176 W CB 0.294 29.749 29.460 -0.009 0.000 1.122 176 W HN 0.895 nan 8.180 nan 0.000 0.561 177 G N 0.962 109.859 108.800 0.162 0.000 2.679 177 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.212 177 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.212 177 G C 0.481 175.402 174.900 0.036 0.000 1.137 177 G CA -0.369 44.781 45.100 0.082 0.000 0.787 177 G HN 0.087 nan 8.290 nan 0.000 0.534 178 L N 1.089 122.325 121.223 0.021 0.000 2.593 178 L HA 0.047 4.386 4.340 -0.001 0.000 0.287 178 L C 0.074 176.951 176.870 0.012 0.000 1.243 178 L CA -0.009 54.843 54.840 0.020 0.000 0.890 178 L CB 0.463 42.531 42.059 0.015 0.000 1.134 178 L HN 0.027 nan 8.230 nan 0.000 0.502 179 N N 4.711 123.434 118.700 0.038 0.000 2.589 179 N HA 0.045 4.785 4.740 -0.001 0.000 0.232 179 N C 0.716 176.237 175.510 0.018 0.000 1.015 179 N CA -0.320 52.767 53.050 0.062 0.000 0.931 179 N CB 0.665 39.200 38.487 0.080 0.000 1.150 179 N HN 0.725 nan 8.380 nan 0.000 0.512 180 I N 3.526 124.056 120.570 -0.066 0.000 2.614 180 I HA -0.064 4.105 4.170 -0.001 0.000 0.258 180 I C 1.053 177.009 176.117 -0.269 0.000 1.189 180 I CA 1.033 62.229 61.300 -0.173 0.000 1.462 180 I CB -0.288 37.591 38.000 -0.203 0.000 1.092 180 I HN 0.414 nan 8.210 nan 0.000 0.442 181 F N 0.333 120.182 119.950 -0.169 0.000 2.146 181 F HA -0.172 4.354 4.527 -0.001 0.000 0.298 181 F C 2.313 177.963 175.800 -0.250 0.000 1.096 181 F CA 1.191 59.047 58.000 -0.240 0.000 1.275 181 F CB -1.078 37.741 39.000 -0.303 0.000 1.008 181 F HN 0.117 nan 8.300 nan 0.000 0.480 182 N N 0.437 119.122 118.700 -0.025 0.000 2.084 182 N HA -0.157 4.582 4.740 -0.001 0.000 0.190 182 N C 2.243 177.587 175.510 -0.277 0.000 1.030 182 N CA 1.582 54.519 53.050 -0.188 0.000 0.849 182 N CB -0.880 37.625 38.487 0.031 0.000 1.012 182 N HN 0.299 nan 8.380 nan 0.000 0.423 183 V N -0.120 119.754 119.914 -0.067 0.000 2.626 183 V HA 0.016 4.135 4.120 -0.001 0.000 0.252 183 V C 1.974 178.018 176.094 -0.083 0.000 1.067 183 V CA 1.756 64.056 62.300 0.000 0.000 1.081 183 V CB -0.776 31.068 31.823 0.036 0.000 0.686 183 V HN 0.224 nan 8.190 nan 0.000 0.468 184 A N 1.017 123.753 122.820 -0.139 0.000 1.877 184 A HA 0.032 4.351 4.320 -0.001 0.000 0.216 184 A C 2.421 179.904 177.584 -0.170 0.000 1.186 184 A CA 1.869 53.826 52.037 -0.134 0.000 0.620 184 A CB -1.580 17.337 19.000 -0.138 0.000 0.822 184 A HN 0.774 nan 8.150 nan 0.000 0.443 185 G N -1.977 106.635 108.800 -0.312 0.000 2.448 185 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.219 185 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.219 185 G C 1.000 175.680 174.900 -0.367 0.000 1.127 185 G CA 1.072 45.925 45.100 -0.412 0.000 0.766 185 G HN 0.586 nan 8.290 nan 0.000 0.552 186 Y N 0.495 120.768 120.300 -0.044 0.000 2.607 186 Y HA 0.315 4.864 4.550 -0.001 0.000 0.266 186 Y C 1.581 177.400 175.900 -0.135 0.000 1.178 186 Y CA -0.631 57.429 58.100 -0.066 0.000 1.226 186 Y CB 0.072 38.525 38.460 -0.012 0.000 1.144 186 Y HN 0.203 nan 8.280 nan 0.000 0.528 187 S N -1.723 113.948 115.700 -0.048 0.000 2.843 187 S HA 0.183 4.652 4.470 -0.001 0.000 0.249 187 S C -0.466 174.094 174.600 -0.068 0.000 1.047 187 S CA -0.413 57.735 58.200 -0.087 0.000 1.042 187 S CB -0.664 62.531 63.200 -0.009 0.000 0.936 187 S HN 0.427 nan 8.310 nan 0.000 0.531 188 H N 2.219 121.304 119.070 0.026 0.000 2.770 188 H HA -0.134 4.421 4.556 -0.001 0.000 0.309 188 H C 0.449 175.768 175.328 -0.016 0.000 1.206 188 H CA 0.804 56.856 56.048 0.006 0.000 1.147 188 H CB -2.251 27.515 29.762 0.006 0.000 1.422 188 H HN 0.696 nan 8.280 nan 0.000 0.420 189 N N -0.196 118.533 118.700 0.047 0.000 2.727 189 N HA -0.206 4.533 4.740 -0.001 0.000 0.249 189 N C -0.391 175.114 175.510 -0.008 0.000 1.048 189 N CA 1.007 54.057 53.050 0.001 0.000 0.714 189 N CB -0.348 38.143 38.487 0.006 0.000 0.959 189 N HN 0.604 nan 8.380 nan 0.000 0.544 190 R N 0.056 120.551 120.500 -0.009 0.000 2.681 190 R HA 0.172 4.511 4.340 -0.001 0.000 0.277 190 R C -1.619 174.656 176.300 -0.041 0.000 1.563 190 R CA -1.157 54.929 56.100 -0.024 0.000 1.673 190 R CB 1.173 31.473 30.300 -0.001 0.000 1.258 190 R HN 0.156 nan 8.270 nan 0.000 0.650 191 P HA -0.189 nan 4.420 nan 0.000 0.215 191 P C 1.368 178.624 177.300 -0.072 0.000 1.157 191 P CA 0.724 63.777 63.100 -0.077 0.000 0.863 191 P CB 0.385 32.012 31.700 -0.122 0.000 0.787 192 L N -0.141 121.015 121.223 -0.112 0.000 2.012 192 L HA -0.060 4.279 4.340 -0.001 0.000 0.210 192 L C 1.144 177.980 176.870 -0.057 0.000 1.073 192 L CA 1.837 56.608 54.840 -0.116 0.000 0.748 192 L CB -1.828 40.111 42.059 -0.200 0.000 0.891 192 L HN -0.069 nan 8.230 nan 0.000 0.431 196 M N -0.252 119.463 119.600 0.191 0.000 2.132 196 M HA -0.115 4.364 4.480 -0.001 0.000 0.263 196 M C 2.196 178.767 176.300 0.451 0.000 1.065 196 M CA 1.937 57.427 55.300 0.316 0.000 1.122 196 M CB -1.110 31.633 32.600 0.239 0.000 1.365 196 M HN 0.385 nan 8.290 nan 0.000 0.411 197 Y N 1.123 121.597 120.300 0.291 0.000 2.181 197 Y HA -0.122 4.428 4.550 -0.001 0.000 0.288 197 Y C 2.436 178.413 175.900 0.129 0.000 1.146 197 Y CA 1.530 59.776 58.100 0.243 0.000 1.164 197 Y CB -0.730 37.857 38.460 0.211 0.000 0.982 197 Y HN 0.212 nan 8.280 nan 0.000 0.515 198 A N -0.055 122.833 122.820 0.113 0.000 1.933 198 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 198 A C 2.366 179.923 177.584 -0.045 0.000 1.175 198 A CA 1.890 53.914 52.037 -0.021 0.000 0.628 198 A CB -1.070 17.940 19.000 0.017 0.000 0.814 198 A HN 0.507 nan 8.150 nan 0.000 0.444 199 I N -2.085 118.487 120.570 0.003 0.000 2.353 199 I HA -0.177 3.992 4.170 -0.001 0.000 0.248 199 I C 2.005 178.121 176.117 -0.003 0.000 1.119 199 I CA 1.028 62.249 61.300 -0.133 0.000 1.417 199 I CB -0.209 37.735 38.000 -0.093 0.000 1.078 199 I HN 0.269 nan 8.210 nan 0.000 0.421 200 F N 0.814 120.690 119.950 -0.124 0.000 2.367 200 F HA -0.094 4.432 4.527 -0.001 0.000 0.298 200 F C 2.547 178.244 175.800 -0.173 0.000 1.094 200 F CA 0.980 58.887 58.000 -0.155 0.000 1.409 200 F CB -0.509 38.292 39.000 -0.331 0.000 1.064 200 F HN 0.054 nan 8.300 nan 0.000 0.528 201 Q N -0.284 119.488 119.800 -0.046 0.000 2.049 201 Q HA -0.205 4.135 4.340 -0.001 0.000 0.198 201 Q C 2.119 178.069 176.000 -0.084 0.000 0.971 201 Q CA 1.569 57.297 55.803 -0.125 0.000 0.833 201 Q CB -0.217 28.375 28.738 -0.243 0.000 0.896 201 Q HN 0.272 nan 8.270 nan 0.000 0.434 202 E N 1.349 121.506 120.200 -0.072 0.000 2.058 202 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 202 E C 1.352 177.941 176.600 -0.017 0.000 0.997 202 E CA 1.436 57.816 56.400 -0.033 0.000 0.801 202 E CB 0.045 29.735 29.700 -0.017 0.000 0.746 202 E HN 0.125 nan 8.360 nan 0.000 0.450 203 R N 0.194 120.666 120.500 -0.046 0.000 2.320 203 R HA 0.038 4.378 4.340 -0.001 0.000 0.211 203 R C 0.003 176.248 176.300 -0.092 0.000 0.931 203 R CA 0.642 56.711 56.100 -0.052 0.000 1.071 203 R CB 0.052 30.303 30.300 -0.080 0.000 1.025 203 R HN 0.206 nan 8.270 nan 0.000 0.495 204 D N 0.280 120.629 120.400 -0.085 0.000 2.911 204 D HA -0.204 4.435 4.640 -0.001 0.000 0.227 204 D C 0.677 176.902 176.300 -0.124 0.000 1.164 204 D CA 0.640 54.586 54.000 -0.090 0.000 0.782 204 D CB -0.858 39.891 40.800 -0.086 0.000 1.094 204 D HN 0.308 nan 8.370 nan 0.000 0.425 205 L N -0.249 120.890 121.223 -0.139 0.000 2.141 205 L HA -0.095 4.244 4.340 -0.001 0.000 0.209 205 L C 2.718 179.610 176.870 0.038 0.000 1.094 205 L CA 0.671 55.435 54.840 -0.127 0.000 0.763 205 L CB -0.188 41.662 42.059 -0.349 0.000 0.908 205 L HN 0.186 nan 8.230 nan 0.000 0.437 206 L N -0.500 120.761 121.223 0.062 0.000 2.083 206 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 206 L C 2.607 179.503 176.870 0.043 0.000 1.083 206 L CA 1.376 56.264 54.840 0.080 0.000 0.752 206 L CB -0.411 41.669 42.059 0.035 0.000 0.899 206 L HN 0.221 nan 8.230 nan 0.000 0.433 207 K N -0.543 119.848 120.400 -0.015 0.000 2.007 207 K HA -0.103 4.217 4.320 -0.001 0.000 0.206 207 K C 2.098 178.650 176.600 -0.080 0.000 1.047 207 K CA 1.755 58.021 56.287 -0.035 0.000 0.937 207 K CB -0.193 32.277 32.500 -0.050 0.000 0.718 207 K HN 0.197 nan 8.250 nan 0.000 0.438 208 T N 0.580 115.017 114.554 -0.195 0.000 2.759 208 T HA -0.127 4.222 4.350 -0.001 0.000 0.269 208 T C 0.997 175.450 174.700 -0.411 0.000 1.042 208 T CA 1.296 63.159 62.100 -0.395 0.000 1.140 208 T CB -0.126 68.330 68.868 -0.686 0.000 0.864 208 T HN 0.068 nan 8.240 nan 0.000 0.455 209 F N 0.541 120.508 119.950 0.028 0.000 2.639 209 F HA 0.427 4.953 4.527 -0.002 0.000 0.302 209 F C 0.694 176.527 175.800 0.054 0.000 1.097 209 F CA -1.145 56.885 58.000 0.050 0.000 1.294 209 F CB -0.376 38.674 39.000 0.082 0.000 1.027 209 F HN -0.114 nan 8.300 nan 0.000 0.550 210 R N 0.734 121.330 120.500 0.160 0.000 3.251 210 R HA -0.198 4.142 4.340 -0.001 0.000 0.249 210 R C -0.822 175.553 176.300 0.123 0.000 0.949 210 R CA 0.345 56.512 56.100 0.111 0.000 0.645 210 R CB -2.444 27.910 30.300 0.091 0.000 1.065 210 R HN 0.285 nan 8.270 nan 0.000 0.452 211 I N 0.213 120.866 120.570 0.139 0.000 2.304 211 I HA 0.091 4.260 4.170 -0.001 0.000 0.291 211 I C 1.046 177.219 176.117 0.093 0.000 1.018 211 I CA -0.434 60.938 61.300 0.120 0.000 1.260 211 I CB 1.654 39.745 38.000 0.151 0.000 1.390 211 I HN 0.203 nan 8.210 nan 0.000 0.475 212 S N 3.923 119.669 115.700 0.077 0.000 2.558 212 S HA -0.060 4.409 4.470 -0.001 0.000 0.293 212 S C 1.404 176.071 174.600 0.112 0.000 1.292 212 S CA 0.171 58.416 58.200 0.076 0.000 1.063 212 S CB 0.811 64.042 63.200 0.051 0.000 0.831 212 S HN 0.739 nan 8.310 nan 0.000 0.499 213 S N 3.276 119.046 115.700 0.117 0.000 2.368 213 S HA -0.099 4.371 4.470 -0.001 0.000 0.224 213 S C 1.211 175.887 174.600 0.127 0.000 1.029 213 S CA 1.706 60.003 58.200 0.162 0.000 0.988 213 S CB -0.616 62.691 63.200 0.180 0.000 0.838 213 S HN 0.857 nan 8.310 nan 0.000 0.462 214 D N 0.963 121.415 120.400 0.087 0.000 2.092 214 D HA -0.069 4.571 4.640 -0.001 0.000 0.193 214 D C 2.094 178.435 176.300 0.068 0.000 0.994 214 D CA 1.695 55.730 54.000 0.059 0.000 0.828 214 D CB -1.179 39.660 40.800 0.066 0.000 0.963 214 D HN 0.374 nan 8.370 nan 0.000 0.450 215 T N 0.389 114.995 114.554 0.088 0.000 2.720 215 T HA -0.166 4.183 4.350 -0.001 0.000 0.268 215 T C 1.667 176.416 174.700 0.082 0.000 1.037 215 T CA 0.754 62.904 62.100 0.084 0.000 1.144 215 T CB -0.475 68.424 68.868 0.052 0.000 0.864 215 T HN 0.130 nan 8.240 nan 0.000 0.444 216 F N 1.333 121.255 119.950 -0.045 0.000 2.171 216 F HA -0.028 4.498 4.527 -0.001 0.000 0.300 216 F C 1.937 177.693 175.800 -0.073 0.000 1.090 216 F CA 0.769 58.722 58.000 -0.077 0.000 1.293 216 F CB -0.248 38.699 39.000 -0.087 0.000 1.013 216 F HN 0.034 nan 8.300 nan 0.000 0.486 217 I N 0.035 120.551 120.570 -0.090 0.000 2.163 217 I HA -0.261 3.908 4.170 -0.001 0.000 0.240 217 I C 2.286 178.292 176.117 -0.186 0.000 1.081 217 I CA 1.772 62.940 61.300 -0.221 0.000 1.353 217 I CB -1.555 36.321 38.000 -0.207 0.000 1.054 217 I HN 0.140 nan 8.210 nan 0.000 0.407 218 T N 0.376 114.875 114.554 -0.091 0.000 2.720 218 T HA -0.259 4.090 4.350 -0.001 0.000 0.268 218 T C 1.825 176.483 174.700 -0.071 0.000 1.037 218 T CA 1.631 63.695 62.100 -0.061 0.000 1.144 218 T CB -0.606 68.262 68.868 0.001 0.000 0.864 218 T HN 0.325 nan 8.240 nan 0.000 0.444 219 Y N 1.402 121.590 120.300 -0.186 0.000 2.114 219 Y HA -0.160 4.389 4.550 -0.001 0.000 0.284 219 Y C 2.320 178.084 175.900 -0.227 0.000 1.143 219 Y CA 1.331 59.314 58.100 -0.196 0.000 1.135 219 Y CB -0.329 37.980 38.460 -0.252 0.000 0.980 219 Y HN 0.008 nan 8.280 nan 0.000 0.499 220 M N -0.316 119.086 119.600 -0.331 0.000 2.159 220 M HA -0.249 4.231 4.480 -0.001 0.000 0.263 220 M C 2.176 178.310 176.300 -0.276 0.000 1.063 220 M CA 1.620 56.691 55.300 -0.380 0.000 1.110 220 M CB -1.020 31.285 32.600 -0.493 0.000 1.374 220 M HN 0.477 nan 8.290 nan 0.000 0.411 221 M N -1.182 118.285 119.600 -0.222 0.000 2.123 221 M HA -0.146 4.333 4.480 -0.001 0.000 0.263 221 M C 2.003 178.222 176.300 -0.135 0.000 1.069 221 M CA 1.511 56.723 55.300 -0.148 0.000 1.133 221 M CB -0.615 31.914 32.600 -0.119 0.000 1.356 221 M HN 0.214 nan 8.290 nan 0.000 0.415 222 T N 1.387 115.846 114.554 -0.159 0.000 2.720 222 T HA -0.172 4.177 4.350 -0.001 0.000 0.268 222 T C 1.698 176.372 174.700 -0.043 0.000 1.037 222 T CA 1.275 63.312 62.100 -0.105 0.000 1.144 222 T CB -0.345 68.462 68.868 -0.103 0.000 0.864 222 T HN 0.256 nan 8.240 nan 0.000 0.444 223 L N 1.056 122.136 121.223 -0.239 0.000 2.056 223 L HA 0.006 4.346 4.340 -0.001 0.000 0.207 223 L C 2.491 179.400 176.870 0.065 0.000 1.078 223 L CA 1.839 56.564 54.840 -0.191 0.000 0.749 223 L CB -0.396 41.387 42.059 -0.459 0.000 0.901 223 L HN 0.239 nan 8.230 nan 0.000 0.433 224 E N -1.008 119.200 120.200 0.012 0.000 2.204 224 E HA -0.264 4.085 4.350 -0.001 0.000 0.194 224 E C 1.552 178.209 176.600 0.095 0.000 0.989 224 E CA 1.166 57.609 56.400 0.071 0.000 0.824 224 E CB -0.022 29.645 29.700 -0.055 0.000 0.756 224 E HN 0.534 nan 8.360 nan 0.000 0.477 225 D N -0.872 119.537 120.400 0.016 0.000 2.224 225 D HA -0.082 4.557 4.640 -0.001 0.000 0.205 225 D C 0.993 177.241 176.300 -0.087 0.000 0.965 225 D CA 0.850 54.814 54.000 -0.059 0.000 0.852 225 D CB 0.071 40.778 40.800 -0.155 0.000 0.947 225 D HN 0.324 nan 8.370 nan 0.000 0.494 226 H N -2.021 117.069 119.070 0.035 0.000 2.551 226 H HA 0.124 4.679 4.556 -0.001 0.000 0.266 226 H C -0.253 175.077 175.328 0.003 0.000 0.977 226 H CA 0.124 56.186 56.048 0.023 0.000 1.163 226 H CB 0.102 29.819 29.762 -0.076 0.000 1.381 226 H HN 0.110 nan 8.280 nan 0.000 0.581 227 Y N 1.342 121.685 120.300 0.071 0.000 2.404 227 Y HA 0.067 4.617 4.550 -0.001 0.000 0.344 227 Y C 0.282 176.242 175.900 0.100 0.000 0.995 227 Y CA -0.461 57.642 58.100 0.006 0.000 1.201 227 Y CB 0.066 38.510 38.460 -0.028 0.000 1.151 227 Y HN 0.265 nan 8.280 nan 0.000 0.517 228 H N 1.478 120.649 119.070 0.168 0.000 3.091 228 H HA -0.011 4.545 4.556 -0.001 0.000 0.289 228 H C 1.038 176.430 175.328 0.105 0.000 0.995 228 H CA 0.118 56.234 56.048 0.113 0.000 1.461 228 H CB 0.787 30.614 29.762 0.109 0.000 1.510 228 H HN 0.792 nan 8.280 nan 0.000 0.546 229 S N 1.847 117.657 115.700 0.184 0.000 2.481 229 S HA -0.164 4.305 4.470 -0.001 0.000 0.231 229 S C 1.168 175.822 174.600 0.090 0.000 0.996 229 S CA 0.822 59.084 58.200 0.104 0.000 0.942 229 S CB 0.088 63.322 63.200 0.056 0.000 0.768 229 S HN 0.791 nan 8.310 nan 0.000 0.520 230 D N 1.209 121.672 120.400 0.105 0.000 2.395 230 D HA 0.136 4.775 4.640 -0.001 0.000 0.226 230 D C -0.202 176.162 176.300 0.108 0.000 1.146 230 D CA -0.212 53.836 54.000 0.080 0.000 0.830 230 D CB 0.015 40.844 40.800 0.047 0.000 0.958 230 D HN 0.260 nan 8.370 nan 0.000 0.501 231 V N 1.164 121.165 119.914 0.145 0.000 2.384 231 V HA 0.437 4.556 4.120 -0.001 0.000 0.287 231 V C 1.494 177.657 176.094 0.116 0.000 1.020 231 V CA -0.515 61.879 62.300 0.156 0.000 0.850 231 V CB 1.238 33.195 31.823 0.223 0.000 0.987 231 V HN 0.167 nan 8.190 nan 0.000 0.436 232 A N 4.068 126.946 122.820 0.098 0.000 1.884 232 A HA -0.240 4.079 4.320 -0.001 0.000 0.219 232 A C 1.814 179.447 177.584 0.081 0.000 1.197 232 A CA 2.533 54.612 52.037 0.071 0.000 0.637 232 A CB -0.494 18.535 19.000 0.047 0.000 0.827 232 A HN 0.968 nan 8.150 nan 0.000 0.450 233 Y N -1.342 118.901 120.300 -0.095 0.000 2.506 233 Y HA 0.166 4.715 4.550 -0.001 0.000 0.287 233 Y C 1.336 177.059 175.900 -0.296 0.000 1.147 233 Y CA 0.807 58.766 58.100 -0.235 0.000 1.241 233 Y CB 0.210 38.365 38.460 -0.509 0.000 1.279 233 Y HN 0.410 nan 8.280 nan 0.000 0.527 234 H N 1.669 120.740 119.070 0.002 0.000 3.109 234 H HA 0.130 4.685 4.556 -0.001 0.000 0.298 234 H C -0.401 174.962 175.328 0.058 0.000 1.248 234 H CA -0.074 55.925 56.048 -0.081 0.000 1.204 234 H CB -1.059 28.437 29.762 -0.443 0.000 1.367 234 H HN 0.423 nan 8.280 nan 0.000 0.592 235 N N -1.309 117.438 118.700 0.078 0.000 2.566 235 N HA 0.029 4.768 4.740 -0.001 0.000 0.299 235 N C 1.380 176.822 175.510 -0.114 0.000 1.277 235 N CA -0.147 52.960 53.050 0.095 0.000 0.965 235 N CB 0.248 38.762 38.487 0.045 0.000 1.142 235 N HN 0.052 nan 8.380 nan 0.000 0.596 236 S N -1.173 114.399 115.700 -0.215 0.000 2.419 236 S HA -0.127 4.343 4.470 -0.001 0.000 0.233 236 S C 1.629 176.011 174.600 -0.363 0.000 1.016 236 S CA 0.396 58.293 58.200 -0.505 0.000 0.974 236 S CB -0.589 62.443 63.200 -0.279 0.000 0.786 236 S HN 0.449 nan 8.310 nan 0.000 0.492 237 L N 1.873 122.974 121.223 -0.204 0.000 2.042 237 L HA -0.081 4.259 4.340 -0.001 0.000 0.210 237 L C 2.498 179.306 176.870 -0.104 0.000 1.076 237 L CA 2.275 57.026 54.840 -0.147 0.000 0.749 237 L CB -1.147 40.845 42.059 -0.113 0.000 0.893 237 L HN 0.532 nan 8.230 nan 0.000 0.432 238 H N -0.788 118.116 119.070 -0.277 0.000 2.357 238 H HA -0.013 4.542 4.556 -0.001 0.000 0.301 238 H C 2.041 177.215 175.328 -0.256 0.000 1.082 238 H CA 1.559 57.361 56.048 -0.410 0.000 1.342 238 H CB -0.129 29.278 29.762 -0.591 0.000 1.389 238 H HN 0.366 nan 8.280 nan 0.000 0.511 239 A N 0.953 123.534 122.820 -0.399 0.000 1.908 239 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 239 A C 2.647 180.065 177.584 -0.277 0.000 1.181 239 A CA 1.940 53.769 52.037 -0.347 0.000 0.627 239 A CB -1.410 17.227 19.000 -0.605 0.000 0.818 239 A HN 0.613 nan 8.150 nan 0.000 0.445 240 A N -0.082 122.579 122.820 -0.266 0.000 1.902 240 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 240 A C 1.851 179.342 177.584 -0.155 0.000 1.181 240 A CA 2.261 54.196 52.037 -0.169 0.000 0.623 240 A CB -0.695 18.215 19.000 -0.150 0.000 0.818 240 A HN 0.586 nan 8.150 nan 0.000 0.443 241 D N -0.588 119.691 120.400 -0.201 0.000 2.097 241 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 241 D C 1.768 177.919 176.300 -0.249 0.000 0.984 241 D CA 1.606 55.487 54.000 -0.199 0.000 0.826 241 D CB -0.112 40.570 40.800 -0.196 0.000 0.973 241 D HN 0.141 nan 8.370 nan 0.000 0.460 242 V N 0.805 120.510 119.914 -0.349 0.000 2.358 242 V HA -0.158 3.962 4.120 -0.001 0.000 0.246 242 V C 2.627 178.604 176.094 -0.196 0.000 1.047 242 V CA 1.623 63.721 62.300 -0.337 0.000 1.035 242 V CB -0.990 30.491 31.823 -0.570 0.000 0.658 242 V HN 0.347 nan 8.190 nan 0.000 0.452 243 A N -0.741 121.990 122.820 -0.149 0.000 1.908 243 A HA -0.311 4.009 4.320 -0.001 0.000 0.218 243 A C 2.276 179.888 177.584 0.046 0.000 1.181 243 A CA 2.196 54.219 52.037 -0.024 0.000 0.627 243 A CB -0.517 18.491 19.000 0.013 0.000 0.818 243 A HN 0.532 nan 8.150 nan 0.000 0.445 244 Q N -0.111 119.697 119.800 0.013 0.000 2.083 244 Q HA -0.096 4.243 4.340 -0.001 0.000 0.198 244 Q C 2.257 178.321 176.000 0.106 0.000 0.969 244 Q CA 1.768 57.624 55.803 0.088 0.000 0.838 244 Q CB -0.177 28.575 28.738 0.022 0.000 0.900 244 Q HN 0.619 nan 8.270 nan 0.000 0.436 245 S N 0.214 115.897 115.700 -0.028 0.000 2.382 245 S HA -0.106 4.364 4.470 -0.001 0.000 0.228 245 S C 1.994 176.697 174.600 0.171 0.000 1.027 245 S CA 1.626 59.815 58.200 -0.018 0.000 0.991 245 S CB -0.430 62.651 63.200 -0.200 0.000 0.823 245 S HN 0.424 nan 8.310 nan 0.000 0.469 246 T N 0.936 115.546 114.554 0.093 0.000 2.746 246 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 246 T C 1.754 176.546 174.700 0.153 0.000 1.039 246 T CA 1.793 63.947 62.100 0.090 0.000 1.142 246 T CB -0.457 68.429 68.868 0.030 0.000 0.866 246 T HN 0.675 nan 8.240 nan 0.000 0.444 247 H N 0.720 119.845 119.070 0.091 0.000 2.421 247 H HA 0.012 4.567 4.556 -0.001 0.000 0.298 247 H C 1.843 177.254 175.328 0.139 0.000 1.087 247 H CA 1.285 57.394 56.048 0.102 0.000 1.330 247 H CB -0.448 29.368 29.762 0.091 0.000 1.388 247 H HN 0.172 nan 8.280 nan 0.000 0.526 248 V N 0.404 120.295 119.914 -0.039 0.000 2.379 248 V HA -0.142 3.977 4.120 -0.001 0.000 0.243 248 V C 2.649 178.817 176.094 0.124 0.000 1.035 248 V CA 1.451 63.755 62.300 0.006 0.000 1.035 248 V CB -0.547 31.446 31.823 0.283 0.000 0.673 248 V HN 0.388 nan 8.190 nan 0.000 0.457 249 L N -0.517 120.847 121.223 0.236 0.000 2.187 249 L HA -0.193 4.147 4.340 -0.001 0.000 0.213 249 L C 2.301 179.328 176.870 0.261 0.000 1.100 249 L CA 1.351 56.344 54.840 0.256 0.000 0.765 249 L CB -0.431 41.751 42.059 0.205 0.000 0.904 249 L HN 0.320 nan 8.230 nan 0.000 0.437 250 L N -1.345 119.990 121.223 0.186 0.000 2.291 250 L HA -0.105 4.235 4.340 -0.001 0.000 0.214 250 L C 2.145 179.115 176.870 0.167 0.000 1.120 250 L CA 0.647 55.612 54.840 0.209 0.000 0.799 250 L CB -0.047 42.107 42.059 0.159 0.000 0.925 250 L HN 0.148 nan 8.230 nan 0.000 0.446 251 S N -1.847 113.903 115.700 0.083 0.000 2.575 251 S HA -0.013 4.456 4.470 -0.001 0.000 0.215 251 S C 0.919 175.550 174.600 0.052 0.000 0.966 251 S CA -0.031 58.194 58.200 0.042 0.000 0.911 251 S CB -0.033 63.147 63.200 -0.034 0.000 0.780 251 S HN 0.342 nan 8.310 nan 0.000 0.514 252 T N 3.547 118.155 114.554 0.090 0.000 2.933 252 T HA 0.045 4.394 4.350 -0.001 0.000 0.306 252 T C -1.678 173.037 174.700 0.024 0.000 1.045 252 T CA -1.172 60.969 62.100 0.069 0.000 1.143 252 T CB 0.581 69.525 68.868 0.127 0.000 1.003 252 T HN 0.008 nan 8.240 nan 0.000 0.540 253 P HA -0.129 nan 4.420 nan 0.000 0.216 253 P C 1.247 178.518 177.300 -0.048 0.000 1.154 253 P CA 1.520 64.606 63.100 -0.024 0.000 0.865 253 P CB -0.052 31.630 31.700 -0.029 0.000 0.789 254 A N -1.003 121.776 122.820 -0.069 0.000 2.015 254 A HA -0.089 4.230 4.320 -0.001 0.000 0.219 254 A C 1.695 179.205 177.584 -0.123 0.000 1.163 254 A CA 1.139 53.112 52.037 -0.107 0.000 0.646 254 A CB -1.283 17.625 19.000 -0.153 0.000 0.806 254 A HN 0.188 nan 8.150 nan 0.000 0.448 255 L N 0.171 121.336 121.223 -0.096 0.000 2.912 255 L HA 0.216 4.556 4.340 -0.001 0.000 0.240 255 L C -0.488 176.317 176.870 -0.109 0.000 1.262 255 L CA -0.481 54.277 54.840 -0.136 0.000 1.058 255 L CB -0.340 41.698 42.059 -0.035 0.000 1.383 255 L HN 0.093 nan 8.230 nan 0.000 0.512 256 D N 1.275 121.625 120.400 -0.083 0.000 2.343 256 D HA 0.384 5.023 4.640 -0.001 0.000 0.255 256 D C 1.080 177.339 176.300 -0.070 0.000 1.187 256 D CA 0.788 54.757 54.000 -0.052 0.000 0.875 256 D CB 0.969 41.747 40.800 -0.038 0.000 1.136 256 D HN 0.316 nan 8.370 nan 0.000 0.469 257 A N 2.507 125.302 122.820 -0.043 0.000 2.861 257 A HA -0.225 4.094 4.320 -0.001 0.000 0.261 257 A C 1.569 179.103 177.584 -0.085 0.000 1.351 257 A CA 1.074 53.088 52.037 -0.038 0.000 0.904 257 A CB -1.897 17.084 19.000 -0.032 0.000 1.076 257 A HN 0.448 nan 8.150 nan 0.000 0.729 258 V N -1.742 118.057 119.914 -0.192 0.000 2.535 258 V HA 0.103 4.223 4.120 -0.001 0.000 0.246 258 V C 1.073 176.968 176.094 -0.332 0.000 1.045 258 V CA 1.697 63.781 62.300 -0.359 0.000 1.058 258 V CB -0.385 31.043 31.823 -0.657 0.000 0.689 258 V HN 0.537 nan 8.190 nan 0.000 0.461 259 F N 0.934 120.898 119.950 0.022 0.000 2.422 259 F HA 0.484 5.010 4.527 -0.001 0.000 0.333 259 F C 0.987 176.811 175.800 0.040 0.000 1.095 259 F CA -1.345 56.675 58.000 0.033 0.000 1.038 259 F CB 0.769 39.794 39.000 0.043 0.000 1.156 259 F HN -0.045 nan 8.300 nan 0.000 0.483 260 T N -1.960 112.750 114.554 0.261 0.000 2.813 260 T HA 0.090 4.440 4.350 -0.001 0.000 0.297 260 T C 0.803 175.611 174.700 0.179 0.000 1.036 260 T CA -0.695 61.508 62.100 0.173 0.000 1.044 260 T CB 0.767 69.726 68.868 0.152 0.000 0.993 260 T HN 0.522 nan 8.240 nan 0.000 0.535 261 D N -0.185 120.308 120.400 0.155 0.000 2.310 261 D HA -0.041 4.599 4.640 -0.001 0.000 0.212 261 D C 1.759 178.295 176.300 0.394 0.000 0.965 261 D CA 0.480 54.587 54.000 0.179 0.000 0.879 261 D CB 0.009 40.807 40.800 -0.002 0.000 0.921 261 D HN 0.440 nan 8.370 nan 0.000 0.510 262 L N 0.959 122.395 121.223 0.354 0.000 2.131 262 L HA -0.073 4.266 4.340 -0.001 0.000 0.206 262 L C 1.994 178.898 176.870 0.057 0.000 1.087 262 L CA 1.359 56.303 54.840 0.173 0.000 0.767 262 L CB 0.001 42.108 42.059 0.081 0.000 0.917 262 L HN -0.133 nan 8.230 nan 0.000 0.441 263 E N -0.359 119.893 120.200 0.086 0.000 2.107 263 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 263 E C 2.225 178.803 176.600 -0.037 0.000 0.982 263 E CA 1.365 57.772 56.400 0.011 0.000 0.809 263 E CB -0.120 29.597 29.700 0.028 0.000 0.756 263 E HN 0.530 nan 8.360 nan 0.000 0.459 264 I N 0.907 121.498 120.570 0.036 0.000 2.202 264 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 264 I C 2.434 178.574 176.117 0.038 0.000 1.091 264 I CA 0.572 61.891 61.300 0.031 0.000 1.368 264 I CB -0.090 37.959 38.000 0.081 0.000 1.058 264 I HN 0.111 nan 8.210 nan 0.000 0.410 265 L N 1.012 122.276 121.223 0.070 0.000 2.079 265 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 265 L C 2.501 179.455 176.870 0.140 0.000 1.081 265 L CA 2.127 57.012 54.840 0.074 0.000 0.752 265 L CB -0.636 41.461 42.059 0.063 0.000 0.896 265 L HN 0.196 nan 8.230 nan 0.000 0.433 266 A N -0.500 122.358 122.820 0.062 0.000 1.898 266 A HA -0.054 4.265 4.320 -0.001 0.000 0.216 266 A C 2.456 180.137 177.584 0.161 0.000 1.181 266 A CA 1.694 53.797 52.037 0.110 0.000 0.620 266 A CB -1.169 17.851 19.000 0.032 0.000 0.819 266 A HN 0.580 nan 8.150 nan 0.000 0.442 267 A N -0.039 122.820 122.820 0.064 0.000 1.877 267 A HA -0.073 4.246 4.320 -0.001 0.000 0.216 267 A C 2.126 179.767 177.584 0.095 0.000 1.186 267 A CA 1.607 53.663 52.037 0.032 0.000 0.620 267 A CB -0.610 18.352 19.000 -0.064 0.000 0.822 267 A HN 0.489 nan 8.150 nan 0.000 0.443 268 I N -2.019 118.644 120.570 0.154 0.000 2.233 268 I HA -0.169 4.001 4.170 -0.001 0.000 0.243 268 I C 2.324 178.627 176.117 0.310 0.000 1.093 268 I CA 1.350 62.780 61.300 0.216 0.000 1.380 268 I CB -0.370 37.781 38.000 0.252 0.000 1.067 268 I HN 0.416 nan 8.210 nan 0.000 0.413 269 F N 2.062 122.181 119.950 0.282 0.000 2.126 269 F HA -0.273 4.253 4.527 -0.001 0.000 0.299 269 F C 2.421 178.346 175.800 0.208 0.000 1.096 269 F CA 1.372 59.559 58.000 0.312 0.000 1.255 269 F CB -0.387 38.839 39.000 0.376 0.000 0.997 269 F HN 0.017 nan 8.300 nan 0.000 0.479 270 A N 0.489 123.381 122.820 0.120 0.000 1.877 270 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 270 A C 2.436 180.024 177.584 0.007 0.000 1.186 270 A CA 1.853 53.904 52.037 0.023 0.000 0.620 270 A CB -1.614 17.450 19.000 0.107 0.000 0.822 270 A HN 0.515 nan 8.150 nan 0.000 0.443 271 A N -0.359 122.458 122.820 -0.006 0.000 1.972 271 A HA 0.191 4.510 4.320 -0.001 0.000 0.219 271 A C 2.412 180.005 177.584 0.016 0.000 1.169 271 A CA 1.936 53.905 52.037 -0.114 0.000 0.635 271 A CB -0.796 18.119 19.000 -0.142 0.000 0.810 271 A HN 1.018 nan 8.150 nan 0.000 0.446 272 A N 0.316 123.150 122.820 0.022 0.000 1.929 272 A HA 0.047 4.366 4.320 -0.001 0.000 0.216 272 A C 1.993 179.621 177.584 0.072 0.000 1.176 272 A CA 1.342 53.395 52.037 0.028 0.000 0.628 272 A CB -0.533 18.491 19.000 0.040 0.000 0.816 272 A HN 1.001 nan 8.150 nan 0.000 0.444 273 I N -3.041 117.494 120.570 -0.058 0.000 3.956 273 I HA 0.073 4.242 4.170 -0.001 0.000 0.333 273 I C 1.865 177.985 176.117 0.005 0.000 1.302 273 I CA 0.673 61.929 61.300 -0.072 0.000 1.122 273 I CB -0.540 37.266 38.000 -0.324 0.000 1.013 273 I HN 0.463 nan 8.210 nan 0.000 0.405 274 H N 0.916 119.981 119.070 -0.008 0.000 2.518 274 H HA -0.125 4.431 4.556 -0.001 0.000 0.292 274 H C -0.057 175.287 175.328 0.028 0.000 1.068 274 H CA 1.468 57.546 56.048 0.050 0.000 1.275 274 H CB -0.245 29.552 29.762 0.058 0.000 1.375 274 H HN 0.412 nan 8.280 nan 0.000 0.563 275 D N 0.677 120.682 120.400 -0.658 0.000 2.636 275 D HA 0.113 4.753 4.640 -0.001 0.000 0.270 275 D C -0.422 175.227 176.300 -1.086 0.000 1.430 275 D CA -0.283 53.105 54.000 -1.020 0.000 0.796 275 D CB 0.689 41.242 40.800 -0.410 0.000 1.117 275 D HN 0.121 nan 8.370 nan 0.000 0.480 276 V N 1.358 120.653 119.914 -1.032 0.000 2.585 276 V HA 0.077 4.196 4.120 -0.001 0.000 0.296 276 V C 0.586 176.292 176.094 -0.645 0.000 1.035 276 V CA 0.770 62.289 62.300 -1.303 0.000 1.084 276 V CB 0.843 32.202 31.823 -0.773 0.000 0.953 276 V HN 0.386 nan 8.190 nan 0.000 0.483 277 D N 3.352 123.399 120.400 -0.588 0.000 3.017 277 D HA -0.205 4.435 4.640 -0.001 0.000 0.220 277 D C 0.114 176.271 176.300 -0.238 0.000 1.141 277 D CA 1.122 54.964 54.000 -0.264 0.000 0.848 277 D CB -1.583 39.279 40.800 0.103 0.000 1.102 277 D HN 0.878 nan 8.370 nan 0.000 0.427 278 H N 0.216 119.050 119.070 -0.392 0.000 2.929 278 H HA 0.142 4.697 4.556 -0.001 0.000 0.317 278 H C -1.458 173.737 175.328 -0.222 0.000 1.031 278 H CA -0.231 55.719 56.048 -0.164 0.000 1.466 278 H CB 1.301 30.977 29.762 -0.142 0.000 1.482 278 H HN 0.136 nan 8.280 nan 0.000 0.561 279 P HA 0.074 nan 4.420 nan 0.000 0.240 279 P C 0.667 178.142 177.300 0.291 0.000 1.190 279 P CA 1.302 64.537 63.100 0.225 0.000 0.781 279 P CB 0.694 32.455 31.700 0.103 0.000 0.931 280 G N -0.497 108.580 108.800 0.461 0.000 2.159 280 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.227 280 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.227 280 G C 0.047 175.056 174.900 0.181 0.000 0.986 280 G CA 0.041 45.328 45.100 0.311 0.000 0.651 280 G HN 0.536 nan 8.290 nan 0.000 0.523 281 V N -1.448 118.538 119.914 0.119 0.000 3.074 281 V HA 0.967 5.086 4.120 -0.001 0.000 0.314 281 V C 0.714 176.840 176.094 0.053 0.000 1.117 281 V CA -0.043 62.222 62.300 -0.059 0.000 1.014 281 V CB 1.429 33.016 31.823 -0.394 0.000 1.057 281 V HN 1.362 nan 8.190 nan 0.000 0.438 282 S N 0.918 116.647 115.700 0.048 0.000 2.661 282 S HA 0.294 4.763 4.470 -0.001 0.000 0.265 282 S C 0.715 175.355 174.600 0.065 0.000 1.225 282 S CA -0.087 58.150 58.200 0.063 0.000 0.986 282 S CB 0.503 63.721 63.200 0.029 0.000 1.008 282 S HN 0.783 nan 8.310 nan 0.000 0.565 283 N N 0.416 119.132 118.700 0.028 0.000 2.188 283 N HA -0.092 4.647 4.740 -0.001 0.000 0.184 283 N C 1.744 177.273 175.510 0.031 0.000 1.018 283 N CA 1.275 54.329 53.050 0.007 0.000 0.858 283 N CB -0.753 37.728 38.487 -0.011 0.000 0.989 283 N HN 0.751 nan 8.380 nan 0.000 0.426 284 Q N 0.015 119.841 119.800 0.043 0.000 2.119 284 Q HA -0.025 4.314 4.340 -0.001 0.000 0.201 284 Q C 1.817 177.850 176.000 0.054 0.000 0.972 284 Q CA 1.120 56.944 55.803 0.035 0.000 0.847 284 Q CB -0.435 28.319 28.738 0.026 0.000 0.903 284 Q HN 0.386 nan 8.270 nan 0.000 0.433 285 F N -0.219 119.709 119.950 -0.037 0.000 2.113 285 F HA -0.094 4.432 4.527 -0.001 0.000 0.297 285 F C 1.501 177.286 175.800 -0.026 0.000 1.103 285 F CA 1.244 59.227 58.000 -0.029 0.000 1.248 285 F CB -0.148 38.839 39.000 -0.023 0.000 0.999 285 F HN 0.087 nan 8.300 nan 0.000 0.475 286 L N 0.003 121.315 121.223 0.150 0.000 2.127 286 L HA -0.235 4.104 4.340 -0.001 0.000 0.211 286 L C 2.396 179.222 176.870 -0.074 0.000 1.089 286 L CA 1.243 56.104 54.840 0.035 0.000 0.757 286 L CB -0.630 41.468 42.059 0.064 0.000 0.899 286 L HN 0.240 nan 8.230 nan 0.000 0.434 287 I N -0.178 120.355 120.570 -0.061 0.000 2.286 287 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 287 I C 1.741 177.794 176.117 -0.107 0.000 1.104 287 I CA 1.525 62.786 61.300 -0.064 0.000 1.397 287 I CB -0.241 37.738 38.000 -0.035 0.000 1.072 287 I HN 0.327 nan 8.210 nan 0.000 0.417 288 N N -0.411 118.196 118.700 -0.155 0.000 2.494 288 N HA -0.091 4.648 4.740 -0.001 0.000 0.182 288 N C 1.082 176.450 175.510 -0.238 0.000 1.076 288 N CA 1.232 54.177 53.050 -0.175 0.000 0.908 288 N CB 0.076 38.462 38.487 -0.168 0.000 0.967 288 N HN 0.408 nan 8.380 nan 0.000 0.449 289 T N -2.972 111.389 114.554 -0.322 0.000 3.092 289 T HA 0.168 4.517 4.350 -0.001 0.000 0.258 289 T C 0.321 174.918 174.700 -0.172 0.000 1.031 289 T CA -0.504 61.412 62.100 -0.306 0.000 0.925 289 T CB 0.085 68.646 68.868 -0.513 0.000 1.036 289 T HN 0.017 nan 8.240 nan 0.000 0.544 290 N N 2.370 120.990 118.700 -0.132 0.000 2.721 290 N HA -0.161 4.579 4.740 -0.001 0.000 0.249 290 N C 0.145 175.615 175.510 -0.066 0.000 1.072 290 N CA 1.075 54.075 53.050 -0.083 0.000 0.710 290 N CB -1.605 36.841 38.487 -0.069 0.000 0.993 290 N HN 0.911 nan 8.380 nan 0.000 0.547 291 S N -0.363 115.298 115.700 -0.065 0.000 2.566 291 S HA 0.054 4.524 4.470 -0.001 0.000 0.280 291 S C 1.463 176.041 174.600 -0.037 0.000 1.343 291 S CA -0.248 57.930 58.200 -0.036 0.000 1.036 291 S CB 1.275 64.468 63.200 -0.011 0.000 0.866 291 S HN 0.153 nan 8.310 nan 0.000 0.526 292 E N 1.625 121.805 120.200 -0.035 0.000 2.187 292 E HA -0.173 4.176 4.350 -0.001 0.000 0.199 292 E C 1.816 178.380 176.600 -0.061 0.000 1.004 292 E CA 1.315 57.688 56.400 -0.046 0.000 0.813 292 E CB -0.408 29.268 29.700 -0.039 0.000 0.736 292 E HN 0.720 nan 8.360 nan 0.000 0.468 293 L N 0.192 121.384 121.223 -0.051 0.000 2.056 293 L HA -0.144 4.195 4.340 -0.001 0.000 0.207 293 L C 2.563 179.454 176.870 0.035 0.000 1.078 293 L CA 0.992 55.817 54.840 -0.025 0.000 0.749 293 L CB -0.428 41.600 42.059 -0.052 0.000 0.901 293 L HN 0.083 nan 8.230 nan 0.000 0.433 294 A N -0.219 122.606 122.820 0.009 0.000 1.873 294 A HA -0.169 4.150 4.320 -0.001 0.000 0.215 294 A C 2.193 179.780 177.584 0.005 0.000 1.186 294 A CA 1.093 53.143 52.037 0.021 0.000 0.616 294 A CB -0.602 18.392 19.000 -0.011 0.000 0.823 294 A HN 0.253 nan 8.150 nan 0.000 0.442 295 L N -1.059 120.145 121.223 -0.031 0.000 2.013 295 L HA -0.236 4.103 4.340 -0.001 0.000 0.212 295 L C 2.737 179.557 176.870 -0.083 0.000 1.073 295 L CA 2.691 57.502 54.840 -0.049 0.000 0.753 295 L CB -0.971 41.055 42.059 -0.055 0.000 0.890 295 L HN 0.678 nan 8.230 nan 0.000 0.432 296 M N -1.109 118.403 119.600 -0.146 0.000 2.108 296 M HA -0.264 4.215 4.480 -0.001 0.000 0.261 296 M C 1.504 177.569 176.300 -0.391 0.000 1.066 296 M CA 1.950 57.058 55.300 -0.320 0.000 1.107 296 M CB -0.293 32.021 32.600 -0.477 0.000 1.356 296 M HN 0.116 nan 8.290 nan 0.000 0.406 297 Y N 0.825 121.114 120.300 -0.019 0.000 2.485 297 Y HA 0.322 4.871 4.550 -0.001 0.000 0.260 297 Y C 0.291 176.179 175.900 -0.021 0.000 1.173 297 Y CA -0.572 57.516 58.100 -0.019 0.000 1.252 297 Y CB -0.386 38.060 38.460 -0.024 0.000 1.123 297 Y HN 0.388 nan 8.280 nan 0.000 0.524 298 N N 1.250 119.996 118.700 0.076 0.000 2.727 298 N HA -0.250 4.489 4.740 -0.001 0.000 0.249 298 N C -0.681 174.855 175.510 0.044 0.000 1.048 298 N CA 1.284 54.359 53.050 0.043 0.000 0.714 298 N CB -1.136 37.372 38.487 0.035 0.000 0.959 298 N HN 0.460 nan 8.380 nan 0.000 0.544 299 D N -1.901 118.528 120.400 0.048 0.000 3.046 299 D HA -0.205 4.434 4.640 -0.001 0.000 0.210 299 D C 0.126 176.439 176.300 0.021 0.000 1.124 299 D CA 1.828 55.843 54.000 0.026 0.000 0.986 299 D CB -0.784 40.021 40.800 0.008 0.000 1.118 299 D HN 0.704 nan 8.370 nan 0.000 0.416 300 E N 0.125 120.344 120.200 0.032 0.000 2.113 300 E HA 0.512 4.861 4.350 -0.001 0.000 0.273 300 E C -0.334 176.249 176.600 -0.028 0.000 0.924 300 E CA -0.473 55.932 56.400 0.007 0.000 0.764 300 E CB 0.822 30.531 29.700 0.014 0.000 1.104 300 E HN 0.030 nan 8.360 nan 0.000 0.406 301 S N 2.689 118.360 115.700 -0.047 0.000 3.378 301 S HA -0.171 4.298 4.470 -0.001 0.000 0.365 301 S C 1.261 175.757 174.600 -0.175 0.000 0.951 301 S CA 0.453 58.597 58.200 -0.092 0.000 1.274 301 S CB -1.442 61.705 63.200 -0.088 0.000 0.915 301 S HN 0.484 nan 8.310 nan 0.000 0.513 302 V N 0.911 120.750 119.914 -0.124 0.000 2.219 302 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 302 V C 2.284 178.215 176.094 -0.271 0.000 1.053 302 V CA 2.565 64.790 62.300 -0.126 0.000 1.009 302 V CB -0.545 31.264 31.823 -0.024 0.000 0.636 302 V HN 0.699 nan 8.190 nan 0.000 0.445 303 L N -0.509 120.540 121.223 -0.290 0.000 2.042 303 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 303 L C 2.601 178.936 176.870 -0.891 0.000 1.076 303 L CA 1.682 56.207 54.840 -0.524 0.000 0.749 303 L CB -0.557 41.225 42.059 -0.462 0.000 0.893 303 L HN 0.356 nan 8.230 nan 0.000 0.432 304 E N -0.337 119.541 120.200 -0.536 0.000 2.107 304 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 304 E C 1.878 178.295 176.600 -0.304 0.000 0.982 304 E CA 0.881 57.068 56.400 -0.355 0.000 0.809 304 E CB -0.208 29.424 29.700 -0.112 0.000 0.756 304 E HN 0.423 nan 8.360 nan 0.000 0.459 305 N N -0.563 117.881 118.700 -0.427 0.000 2.120 305 N HA -0.187 4.552 4.740 -0.001 0.000 0.188 305 N C 1.700 176.922 175.510 -0.480 0.000 1.024 305 N CA 1.191 53.910 53.050 -0.552 0.000 0.852 305 N CB -0.098 37.730 38.487 -1.099 0.000 1.003 305 N HN 0.195 nan 8.380 nan 0.000 0.424 306 H N -0.131 118.599 119.070 -0.567 0.000 2.326 306 H HA -0.013 4.543 4.556 -0.001 0.000 0.301 306 H C 1.648 176.946 175.328 -0.050 0.000 1.081 306 H CA 1.881 57.823 56.048 -0.178 0.000 1.334 306 H CB -0.157 29.544 29.762 -0.102 0.000 1.385 306 H HN 0.427 nan 8.280 nan 0.000 0.504 307 H N -0.469 118.534 119.070 -0.111 0.000 2.353 307 H HA -0.127 4.428 4.556 -0.001 0.000 0.298 307 H C 2.374 177.628 175.328 -0.122 0.000 1.103 307 H CA 1.104 57.053 56.048 -0.165 0.000 1.293 307 H CB 0.025 29.726 29.762 -0.102 0.000 1.372 307 H HN 0.285 nan 8.280 nan 0.000 0.501 308 L N 0.227 121.495 121.223 0.073 0.000 2.093 308 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 308 L C 2.849 179.843 176.870 0.207 0.000 1.085 308 L CA 0.629 55.575 54.840 0.176 0.000 0.755 308 L CB -0.353 41.786 42.059 0.135 0.000 0.904 308 L HN 0.352 nan 8.230 nan 0.000 0.435 309 A N -0.400 122.451 122.820 0.052 0.000 1.877 309 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 309 A C 2.292 179.886 177.584 0.017 0.000 1.186 309 A CA 1.805 53.880 52.037 0.064 0.000 0.620 309 A CB -0.771 18.282 19.000 0.088 0.000 0.822 309 A HN 0.184 nan 8.150 nan 0.000 0.443 310 V N -0.026 119.792 119.914 -0.159 0.000 2.307 310 V HA -0.150 3.969 4.120 -0.001 0.000 0.245 310 V C 2.869 178.907 176.094 -0.093 0.000 1.045 310 V CA 1.898 64.076 62.300 -0.203 0.000 1.024 310 V CB -1.611 29.992 31.823 -0.366 0.000 0.651 310 V HN 0.601 nan 8.190 nan 0.000 0.449 311 G N -0.800 107.972 108.800 -0.047 0.000 2.469 311 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.220 311 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.220 311 G C 1.456 176.406 174.900 0.084 0.000 1.136 311 G CA 1.028 46.119 45.100 -0.014 0.000 0.759 311 G HN 0.495 nan 8.290 nan 0.000 0.562 312 F N 0.165 120.212 119.950 0.163 0.000 2.569 312 F HA 0.288 4.814 4.527 -0.001 0.000 0.295 312 F C 2.550 178.426 175.800 0.127 0.000 1.115 312 F CA 0.620 58.737 58.000 0.195 0.000 1.450 312 F CB 0.266 39.363 39.000 0.161 0.000 1.107 312 F HN -0.001 nan 8.300 nan 0.000 0.563 313 K N 0.351 120.880 120.400 0.214 0.000 2.148 313 K HA -0.056 4.263 4.320 -0.001 0.000 0.204 313 K C 1.803 178.465 176.600 0.103 0.000 1.050 313 K CA 0.889 57.249 56.287 0.122 0.000 0.942 313 K CB -0.188 32.339 32.500 0.044 0.000 0.724 313 K HN 0.253 nan 8.250 nan 0.000 0.446 314 L N 0.577 121.861 121.223 0.102 0.000 2.362 314 L HA -0.102 4.238 4.340 -0.001 0.000 0.219 314 L C 1.497 178.507 176.870 0.235 0.000 1.134 314 L CA 0.651 55.571 54.840 0.133 0.000 0.807 314 L CB -0.139 41.957 42.059 0.062 0.000 0.927 314 L HN 0.169 nan 8.230 nan 0.000 0.447 315 L N -0.716 120.626 121.223 0.198 0.000 2.591 315 L HA 0.023 4.363 4.340 -0.001 0.000 0.228 315 L C 0.738 177.659 176.870 0.085 0.000 1.133 315 L CA -0.016 54.871 54.840 0.078 0.000 0.880 315 L CB -0.050 42.014 42.059 0.009 0.000 1.033 315 L HN 0.219 nan 8.230 nan 0.000 0.450 316 Q N 1.618 121.483 119.800 0.108 0.000 3.150 316 Q HA 0.326 4.665 4.340 -0.001 0.000 0.297 316 Q C -0.633 175.411 176.000 0.073 0.000 1.382 316 Q CA 0.288 56.144 55.803 0.088 0.000 1.059 316 Q CB 0.490 29.282 28.738 0.090 0.000 1.559 316 Q HN 0.347 nan 8.270 nan 0.000 0.548 317 E N 0.135 120.374 120.200 0.064 0.000 2.431 317 E HA 0.002 4.351 4.350 -0.001 0.000 0.287 317 E C -0.312 176.319 176.600 0.052 0.000 1.032 317 E CA -0.050 56.389 56.400 0.066 0.000 0.839 317 E CB 1.031 30.782 29.700 0.086 0.000 1.218 317 E HN 0.165 nan 8.360 nan 0.000 0.424 318 E N 1.158 121.382 120.200 0.041 0.000 2.047 318 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 318 E C 1.396 177.982 176.600 -0.023 0.000 0.987 318 E CA 1.354 57.750 56.400 -0.008 0.000 0.799 318 E CB -0.144 29.532 29.700 -0.042 0.000 0.752 318 E HN 0.473 nan 8.360 nan 0.000 0.449 319 H N -1.038 118.040 119.070 0.015 0.000 2.561 319 H HA 0.103 4.659 4.556 -0.001 0.000 0.278 319 H C 0.594 175.933 175.328 0.017 0.000 1.014 319 H CA 0.959 57.016 56.048 0.014 0.000 1.211 319 H CB 0.195 29.966 29.762 0.014 0.000 1.365 319 H HN 0.293 nan 8.280 nan 0.000 0.594 320 C N -0.272 119.100 119.300 0.120 0.000 3.491 320 C HA 0.075 4.535 4.460 -0.001 0.000 0.298 320 C C 0.627 175.603 174.990 -0.024 0.000 1.424 320 C CA -0.659 58.425 59.018 0.109 0.000 1.772 320 C CB 0.196 28.047 27.740 0.185 0.000 2.447 320 C HN 0.332 nan 8.230 nan 0.000 0.670 321 D N 1.930 122.289 120.400 -0.069 0.000 2.402 321 D HA 0.160 4.799 4.640 -0.001 0.000 0.235 321 D C 1.345 177.488 176.300 -0.262 0.000 1.226 321 D CA -0.109 53.786 54.000 -0.174 0.000 0.918 321 D CB 0.093 40.852 40.800 -0.070 0.000 1.043 321 D HN 0.583 nan 8.370 nan 0.000 0.506 322 I N -0.329 119.918 120.570 -0.537 0.000 2.546 322 I HA -0.041 4.128 4.170 -0.001 0.000 0.255 322 I C 0.495 176.375 176.117 -0.395 0.000 1.163 322 I CA 0.666 61.665 61.300 -0.502 0.000 1.457 322 I CB -0.299 37.304 38.000 -0.663 0.000 1.092 322 I HN 0.069 nan 8.210 nan 0.000 0.434 323 F N 0.937 120.772 119.950 -0.191 0.000 2.701 323 F HA 0.353 4.879 4.527 -0.001 0.000 0.295 323 F C 1.921 177.666 175.800 -0.092 0.000 1.165 323 F CA -0.248 57.649 58.000 -0.171 0.000 1.399 323 F CB -0.747 38.113 39.000 -0.233 0.000 0.996 323 F HN 0.053 nan 8.300 nan 0.000 0.513 324 M N 0.086 119.714 119.600 0.046 0.000 2.213 324 M HA -0.202 4.278 4.480 -0.001 0.000 0.263 324 M C 0.431 176.763 176.300 0.053 0.000 1.062 324 M CA 1.678 57.000 55.300 0.037 0.000 1.105 324 M CB -0.208 32.394 32.600 0.005 0.000 1.385 324 M HN 0.110 nan 8.290 nan 0.000 0.417 325 N N -0.200 118.544 118.700 0.074 0.000 2.380 325 N HA 0.283 5.022 4.740 -0.001 0.000 0.255 325 N C -1.204 174.365 175.510 0.099 0.000 1.158 325 N CA -0.040 53.059 53.050 0.083 0.000 0.878 325 N CB 0.443 38.985 38.487 0.092 0.000 1.138 325 N HN 0.172 nan 8.380 nan 0.000 0.509 326 L N 0.739 122.002 121.223 0.067 0.000 2.325 326 L HA 0.456 4.795 4.340 -0.001 0.000 0.278 326 L C 0.858 177.739 176.870 0.018 0.000 1.023 326 L CA -0.784 54.069 54.840 0.021 0.000 0.811 326 L CB 1.416 43.427 42.059 -0.080 0.000 1.249 326 L HN 0.232 nan 8.230 nan 0.000 0.431 327 T N -1.428 113.137 114.554 0.018 0.000 2.680 327 T HA -0.008 4.341 4.350 -0.001 0.000 0.314 327 T C 1.099 175.797 174.700 -0.003 0.000 1.045 327 T CA -0.383 61.726 62.100 0.014 0.000 1.025 327 T CB 1.183 70.062 68.868 0.018 0.000 1.000 327 T HN 0.697 nan 8.240 nan 0.000 0.535 328 K N 0.423 120.823 120.400 0.000 0.000 2.044 328 K HA -0.218 4.101 4.320 -0.001 0.000 0.210 328 K C 2.287 178.875 176.600 -0.019 0.000 1.049 328 K CA 1.815 58.098 56.287 -0.006 0.000 0.927 328 K CB -0.231 32.267 32.500 -0.003 0.000 0.713 328 K HN 0.624 nan 8.250 nan 0.000 0.443 329 K N 0.572 120.961 120.400 -0.018 0.000 2.097 329 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 329 K C 2.156 178.732 176.600 -0.041 0.000 1.050 329 K CA 1.307 57.578 56.287 -0.027 0.000 0.938 329 K CB 0.126 32.616 32.500 -0.017 0.000 0.718 329 K HN 0.230 nan 8.250 nan 0.000 0.442 330 Q N -0.415 119.359 119.800 -0.043 0.000 2.119 330 Q HA -0.120 4.219 4.340 -0.001 0.000 0.201 330 Q C 2.137 178.048 176.000 -0.149 0.000 0.972 330 Q CA 1.242 56.995 55.803 -0.083 0.000 0.847 330 Q CB 0.050 28.745 28.738 -0.072 0.000 0.903 330 Q HN 0.224 nan 8.270 nan 0.000 0.433 331 R N 0.276 120.704 120.500 -0.119 0.000 2.073 331 R HA -0.112 4.227 4.340 -0.001 0.000 0.229 331 R C 2.340 178.582 176.300 -0.097 0.000 1.120 331 R CA 1.148 57.169 56.100 -0.133 0.000 0.967 331 R CB 0.050 30.325 30.300 -0.042 0.000 0.862 331 R HN 0.221 nan 8.270 nan 0.000 0.436 332 Q N -0.373 119.386 119.800 -0.068 0.000 2.083 332 Q HA -0.114 4.225 4.340 -0.001 0.000 0.198 332 Q C 1.314 177.273 176.000 -0.068 0.000 0.969 332 Q CA 1.797 57.563 55.803 -0.062 0.000 0.838 332 Q CB 0.132 28.837 28.738 -0.054 0.000 0.900 332 Q HN 0.255 nan 8.270 nan 0.000 0.436 333 T N 1.740 116.251 114.554 -0.071 0.000 2.915 333 T HA -0.098 4.251 4.350 -0.001 0.000 0.269 333 T C 1.734 176.416 174.700 -0.029 0.000 1.071 333 T CA 1.072 63.139 62.100 -0.055 0.000 1.132 333 T CB -0.052 68.791 68.868 -0.041 0.000 0.878 333 T HN 0.326 nan 8.240 nan 0.000 0.479 334 L N 0.442 121.613 121.223 -0.087 0.000 2.168 334 L HA 0.246 4.585 4.340 -0.001 0.000 0.203 334 L C 2.611 179.488 176.870 0.012 0.000 1.078 334 L CA 0.926 55.703 54.840 -0.104 0.000 0.780 334 L CB -0.228 41.622 42.059 -0.350 0.000 0.939 334 L HN -0.023 nan 8.230 nan 0.000 0.451 335 R N 0.389 120.898 120.500 0.015 0.000 2.103 335 R HA -0.272 4.067 4.340 -0.001 0.000 0.242 335 R C 2.402 178.712 176.300 0.017 0.000 1.142 335 R CA 2.214 58.351 56.100 0.061 0.000 0.960 335 R CB -0.285 29.961 30.300 -0.089 0.000 0.858 335 R HN 0.367 nan 8.270 nan 0.000 0.439 336 K N 0.081 120.482 120.400 0.002 0.000 2.026 336 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 336 K C 2.144 178.813 176.600 0.114 0.000 1.048 336 K CA 1.950 58.251 56.287 0.023 0.000 0.929 336 K CB -0.060 32.428 32.500 -0.019 0.000 0.713 336 K HN 0.230 nan 8.250 nan 0.000 0.439 337 M N 0.252 119.945 119.600 0.155 0.000 2.132 337 M HA -0.143 4.336 4.480 -0.001 0.000 0.263 337 M C 2.164 178.550 176.300 0.144 0.000 1.065 337 M CA 1.119 56.524 55.300 0.175 0.000 1.122 337 M CB -0.032 32.659 32.600 0.151 0.000 1.365 337 M HN 0.002 nan 8.290 nan 0.000 0.411 338 V N 0.800 120.830 119.914 0.194 0.000 2.295 338 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 338 V C 2.215 178.446 176.094 0.229 0.000 1.049 338 V CA 1.783 64.244 62.300 0.268 0.000 1.024 338 V CB -0.562 31.558 31.823 0.496 0.000 0.648 338 V HN 0.413 nan 8.190 nan 0.000 0.447 339 I N 0.182 120.865 120.570 0.188 0.000 2.194 339 I HA -0.296 3.874 4.170 -0.001 0.000 0.246 339 I C 2.280 178.447 176.117 0.083 0.000 1.093 339 I CA 1.995 63.359 61.300 0.107 0.000 1.355 339 I CB -0.362 37.646 38.000 0.013 0.000 1.046 339 I HN 0.354 nan 8.210 nan 0.000 0.413 340 D N 0.263 120.716 120.400 0.087 0.000 2.117 340 D HA -0.167 4.473 4.640 -0.001 0.000 0.198 340 D C 2.285 178.620 176.300 0.058 0.000 0.982 340 D CA 1.301 55.343 54.000 0.070 0.000 0.828 340 D CB 0.024 40.878 40.800 0.090 0.000 0.967 340 D HN 0.160 nan 8.370 nan 0.000 0.464 341 M N -0.735 118.906 119.600 0.070 0.000 2.086 341 M HA -0.138 4.341 4.480 -0.001 0.000 0.261 341 M C 2.075 178.422 176.300 0.078 0.000 1.067 341 M CA 0.880 56.214 55.300 0.057 0.000 1.116 341 M CB 0.077 32.708 32.600 0.053 0.000 1.348 341 M HN -0.050 nan 8.290 nan 0.000 0.407 342 V N 0.324 120.305 119.914 0.111 0.000 2.427 342 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 342 V C 2.194 178.348 176.094 0.099 0.000 1.051 342 V CA 1.412 63.797 62.300 0.142 0.000 1.048 342 V CB -0.602 31.322 31.823 0.168 0.000 0.666 342 V HN 0.466 nan 8.190 nan 0.000 0.456 343 L N 0.268 121.524 121.223 0.056 0.000 2.083 343 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 343 L C 2.619 179.492 176.870 0.006 0.000 1.083 343 L CA 1.525 56.375 54.840 0.016 0.000 0.752 343 L CB -0.692 41.368 42.059 0.002 0.000 0.899 343 L HN 0.384 nan 8.230 nan 0.000 0.433 344 A N -0.249 122.574 122.820 0.006 0.000 2.121 344 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 344 A C 2.209 179.732 177.584 -0.102 0.000 1.154 344 A CA 1.645 53.654 52.037 -0.045 0.000 0.679 344 A CB -0.755 18.226 19.000 -0.031 0.000 0.795 344 A HN 0.527 nan 8.150 nan 0.000 0.458 345 T N -2.192 112.368 114.554 0.010 0.000 3.160 345 T HA 0.012 4.361 4.350 -0.001 0.000 0.257 345 T C 0.393 175.140 174.700 0.077 0.000 1.147 345 T CA 0.447 62.595 62.100 0.080 0.000 1.064 345 T CB -0.461 68.568 68.868 0.268 0.000 0.949 345 T HN 0.325 nan 8.240 nan 0.000 0.526 346 D N 0.986 121.399 120.400 0.021 0.000 2.339 346 D HA 0.141 4.780 4.640 -0.001 0.000 0.256 346 D C 1.270 177.588 176.300 0.030 0.000 1.214 346 D CA -0.565 53.457 54.000 0.037 0.000 0.877 346 D CB 0.728 41.532 40.800 0.007 0.000 1.111 346 D HN -0.119 nan 8.370 nan 0.000 0.478 347 M N 2.647 122.299 119.600 0.087 0.000 2.144 347 M HA -0.192 4.287 4.480 -0.001 0.000 0.260 347 M C 2.096 178.471 176.300 0.125 0.000 1.067 347 M CA 1.231 56.606 55.300 0.125 0.000 1.095 347 M CB -1.473 31.213 32.600 0.144 0.000 1.365 347 M HN 0.607 nan 8.290 nan 0.000 0.406 348 S N -0.127 115.621 115.700 0.080 0.000 2.440 348 S HA -0.130 4.339 4.470 -0.001 0.000 0.238 348 S C 1.506 176.143 174.600 0.061 0.000 1.010 348 S CA 0.910 59.151 58.200 0.068 0.000 0.972 348 S CB -0.314 62.910 63.200 0.040 0.000 0.774 348 S HN 0.396 nan 8.310 nan 0.000 0.501 349 K N 0.311 120.736 120.400 0.042 0.000 2.417 349 K HA 0.143 4.462 4.320 -0.001 0.000 0.196 349 K C 1.359 177.970 176.600 0.018 0.000 1.023 349 K CA 0.449 56.744 56.287 0.012 0.000 1.122 349 K CB -0.320 32.165 32.500 -0.024 0.000 0.850 349 K HN 0.670 nan 8.250 nan 0.000 0.521 350 H N 1.598 120.664 119.070 -0.007 0.000 2.326 350 H HA 0.055 4.611 4.556 -0.001 0.000 0.301 350 H C 1.851 177.232 175.328 0.089 0.000 1.081 350 H CA 1.682 57.764 56.048 0.057 0.000 1.334 350 H CB 0.204 30.065 29.762 0.165 0.000 1.385 350 H HN -0.081 nan 8.280 nan 0.000 0.504 351 M N 0.139 119.669 119.600 -0.117 0.000 2.229 351 M HA -0.121 4.358 4.480 -0.001 0.000 0.264 351 M C 2.469 178.696 176.300 -0.122 0.000 1.063 351 M CA 1.569 56.770 55.300 -0.165 0.000 1.114 351 M CB -0.694 31.907 32.600 0.001 0.000 1.387 351 M HN 0.547 nan 8.290 nan 0.000 0.420 352 S N 0.141 115.801 115.700 -0.067 0.000 2.414 352 S HA -0.061 4.409 4.470 -0.001 0.000 0.227 352 S C 1.865 176.435 174.600 -0.049 0.000 1.022 352 S CA 0.455 58.630 58.200 -0.042 0.000 0.958 352 S CB -0.411 62.778 63.200 -0.018 0.000 0.797 352 S HN 0.275 nan 8.310 nan 0.000 0.493 353 L N 0.959 122.143 121.223 -0.066 0.000 2.027 353 L HA 0.162 4.501 4.340 -0.001 0.000 0.206 353 L C 2.408 179.259 176.870 -0.032 0.000 1.074 353 L CA 1.346 56.167 54.840 -0.032 0.000 0.745 353 L CB -0.929 41.126 42.059 -0.006 0.000 0.898 353 L HN 0.420 nan 8.230 nan 0.000 0.433 354 L N -0.673 120.482 121.223 -0.112 0.000 2.131 354 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 354 L C 2.400 179.236 176.870 -0.057 0.000 1.092 354 L CA 1.960 56.739 54.840 -0.102 0.000 0.759 354 L CB -0.909 41.017 42.059 -0.221 0.000 0.903 354 L HN 0.208 nan 8.230 nan 0.000 0.435 355 A N -0.928 121.857 122.820 -0.058 0.000 1.898 355 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 355 A C 1.955 179.529 177.584 -0.016 0.000 1.181 355 A CA 1.693 53.711 52.037 -0.030 0.000 0.620 355 A CB -0.666 18.319 19.000 -0.026 0.000 0.819 355 A HN 0.523 nan 8.150 nan 0.000 0.442 356 D N -0.649 119.744 120.400 -0.013 0.000 2.317 356 D HA -0.047 4.592 4.640 -0.001 0.000 0.211 356 D C 1.667 177.969 176.300 0.003 0.000 0.966 356 D CA 0.638 54.636 54.000 -0.002 0.000 0.876 356 D CB 0.003 40.804 40.800 0.002 0.000 0.927 356 D HN 0.371 nan 8.370 nan 0.000 0.519 357 L N 0.913 122.139 121.223 0.006 0.000 2.179 357 L HA -0.001 4.338 4.340 -0.001 0.000 0.208 357 L C 1.851 178.719 176.870 -0.003 0.000 1.096 357 L CA 1.444 56.294 54.840 0.016 0.000 0.779 357 L CB -0.039 42.043 42.059 0.039 0.000 0.922 357 L HN -0.244 nan 8.230 nan 0.000 0.443 358 K N -1.436 118.959 120.400 -0.009 0.000 2.217 358 K HA -0.038 4.281 4.320 -0.001 0.000 0.202 358 K C 1.724 178.315 176.600 -0.015 0.000 1.051 358 K CA 1.478 57.757 56.287 -0.014 0.000 0.952 358 K CB -0.039 32.453 32.500 -0.013 0.000 0.736 358 K HN 0.304 nan 8.250 nan 0.000 0.453 359 T N 0.969 115.516 114.554 -0.012 0.000 2.985 359 T HA -0.052 4.297 4.350 -0.001 0.000 0.266 359 T C 1.621 176.312 174.700 -0.015 0.000 1.076 359 T CA 0.747 62.840 62.100 -0.011 0.000 1.135 359 T CB 0.004 68.869 68.868 -0.006 0.000 0.890 359 T HN 0.143 nan 8.240 nan 0.000 0.480 360 M N 0.627 120.217 119.600 -0.017 0.000 2.200 360 M HA 0.014 4.493 4.480 -0.001 0.000 0.265 360 M C 2.014 178.289 176.300 -0.041 0.000 1.066 360 M CA 1.159 56.444 55.300 -0.025 0.000 1.127 360 M CB -0.123 32.465 32.600 -0.020 0.000 1.379 360 M HN 0.009 nan 8.290 nan 0.000 0.420 361 V N 0.231 120.118 119.914 -0.045 0.000 2.427 361 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 361 V C 2.018 178.085 176.094 -0.046 0.000 1.051 361 V CA 1.869 64.134 62.300 -0.058 0.000 1.048 361 V CB -0.717 31.071 31.823 -0.058 0.000 0.666 361 V HN 0.501 nan 8.190 nan 0.000 0.456 362 E N 0.396 120.576 120.200 -0.033 0.000 2.085 362 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 362 E C 1.778 178.361 176.600 -0.028 0.000 0.994 362 E CA 1.865 58.249 56.400 -0.027 0.000 0.801 362 E CB -0.163 29.526 29.700 -0.019 0.000 0.743 362 E HN 0.739 nan 8.360 nan 0.000 0.453 363 T N -0.748 113.789 114.554 -0.028 0.000 3.258 363 T HA 0.141 4.490 4.350 -0.001 0.000 0.263 363 T C 0.104 174.782 174.700 -0.036 0.000 0.983 363 T CA -0.608 61.476 62.100 -0.028 0.000 0.907 363 T CB -0.102 68.754 68.868 -0.021 0.000 1.096 363 T HN -0.023 nan 8.240 nan 0.000 0.556 364 K N 2.017 122.389 120.400 -0.047 0.000 2.368 364 K HA 0.185 4.504 4.320 -0.001 0.000 0.282 364 K C -0.738 175.828 176.600 -0.057 0.000 1.035 364 K CA -0.265 55.986 56.287 -0.060 0.000 0.973 364 K CB 0.442 32.895 32.500 -0.079 0.000 0.957 364 K HN 0.233 nan 8.250 nan 0.000 0.474 365 K N 4.760 125.125 120.400 -0.059 0.000 2.572 365 K HA 0.149 4.469 4.320 -0.001 0.000 0.244 365 K C 0.179 176.741 176.600 -0.063 0.000 0.965 365 K CA -0.858 55.397 56.287 -0.053 0.000 0.943 365 K CB 1.591 34.065 32.500 -0.043 0.000 1.154 365 K HN 0.595 nan 8.250 nan 0.000 0.447 366 V N -0.113 119.762 119.914 -0.065 0.000 3.781 366 V HA 0.445 4.564 4.120 -0.001 0.000 0.271 366 V C 0.558 176.616 176.094 -0.059 0.000 0.951 366 V CA 0.034 62.291 62.300 -0.071 0.000 0.896 366 V CB 0.905 32.685 31.823 -0.072 0.000 1.224 366 V HN 0.845 nan 8.190 nan 0.000 0.403 367 T N -3.983 110.537 114.554 -0.058 0.000 2.604 367 T HA 0.412 4.761 4.350 -0.001 0.000 0.267 367 T C 0.955 175.629 174.700 -0.043 0.000 0.923 367 T CA 0.193 62.264 62.100 -0.048 0.000 1.077 367 T CB 0.851 69.689 68.868 -0.050 0.000 1.392 367 T HN 0.632 nan 8.240 nan 0.000 0.531 368 S N 1.185 116.863 115.700 -0.037 0.000 2.383 368 S HA -0.049 4.420 4.470 -0.001 0.000 0.227 368 S C 2.005 176.584 174.600 -0.034 0.000 1.026 368 S CA 1.384 59.565 58.200 -0.032 0.000 0.981 368 S CB -0.578 62.606 63.200 -0.027 0.000 0.818 368 S HN 0.910 nan 8.310 nan 0.000 0.472 369 S N 0.604 116.282 115.700 -0.038 0.000 2.671 369 S HA 0.399 4.868 4.470 -0.001 0.000 0.220 369 S C 1.133 175.706 174.600 -0.045 0.000 0.951 369 S CA 0.289 58.467 58.200 -0.038 0.000 0.932 369 S CB -0.231 62.946 63.200 -0.037 0.000 0.777 369 S HN 0.735 nan 8.310 nan 0.000 0.508 370 G N 0.393 109.162 108.800 -0.050 0.000 2.298 370 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.287 370 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.287 370 G C -0.289 174.568 174.900 -0.073 0.000 1.075 370 G CA 0.058 45.122 45.100 -0.060 0.000 0.960 370 G HN 0.781 nan 8.290 nan 0.000 0.502 371 V N 1.143 121.011 119.914 -0.077 0.000 2.531 371 V HA 0.517 4.636 4.120 -0.001 0.000 0.301 371 V C 0.892 176.923 176.094 -0.105 0.000 1.034 371 V CA -1.005 61.239 62.300 -0.094 0.000 0.865 371 V CB 1.844 33.616 31.823 -0.085 0.000 0.995 371 V HN 0.409 nan 8.190 nan 0.000 0.424 372 L N 4.597 125.741 121.223 -0.132 0.000 2.485 372 L HA 0.235 4.574 4.340 -0.001 0.000 0.275 372 L C -0.119 176.672 176.870 -0.131 0.000 1.207 372 L CA 0.154 54.913 54.840 -0.135 0.000 0.855 372 L CB 0.469 42.428 42.059 -0.165 0.000 1.114 372 L HN 0.510 nan 8.230 nan 0.000 0.485 373 L N 5.053 126.214 121.223 -0.103 0.000 2.262 373 L HA 0.427 4.766 4.340 -0.001 0.000 0.288 373 L C -0.716 176.105 176.870 -0.081 0.000 1.035 373 L CA -0.081 54.707 54.840 -0.087 0.000 0.820 373 L CB 0.536 42.558 42.059 -0.063 0.000 1.204 373 L HN 0.437 nan 8.230 nan 0.000 0.424 374 L N 4.842 126.011 121.223 -0.089 0.000 2.282 374 L HA 0.351 4.690 4.340 -0.001 0.000 0.288 374 L C 0.551 177.403 176.870 -0.029 0.000 1.033 374 L CA -0.827 53.976 54.840 -0.062 0.000 0.807 374 L CB 1.287 43.298 42.059 -0.080 0.000 1.209 374 L HN 0.588 nan 8.230 nan 0.000 0.423 375 D N 1.842 122.236 120.400 -0.011 0.000 2.127 375 D HA -0.111 4.528 4.640 -0.001 0.000 0.206 375 D C 0.535 176.852 176.300 0.028 0.000 0.989 375 D CA 1.738 55.742 54.000 0.006 0.000 0.877 375 D CB 0.193 41.000 40.800 0.011 0.000 1.042 375 D HN 0.549 nan 8.370 nan 0.000 0.455 376 N N -2.688 116.042 118.700 0.051 0.000 3.283 376 N HA 0.090 4.829 4.740 -0.001 0.000 0.338 376 N C 0.446 176.034 175.510 0.130 0.000 1.517 376 N CA -0.656 52.449 53.050 0.092 0.000 0.733 376 N CB 0.263 38.809 38.487 0.098 0.000 1.797 376 N HN -0.036 nan 8.380 nan 0.000 0.637 377 Y N 0.396 120.724 120.300 0.047 0.000 2.132 377 Y HA -0.292 4.257 4.550 -0.001 0.000 0.280 377 Y C 1.813 177.749 175.900 0.059 0.000 1.193 377 Y CA 2.774 60.909 58.100 0.058 0.000 1.157 377 Y CB -0.751 37.733 38.460 0.040 0.000 0.966 377 Y HN 0.537 nan 8.280 nan 0.000 0.511 378 T N -0.036 114.613 114.554 0.158 0.000 2.737 378 T HA -0.205 4.144 4.350 -0.001 0.000 0.269 378 T C 1.149 175.838 174.700 -0.017 0.000 1.040 378 T CA 1.779 63.920 62.100 0.069 0.000 1.142 378 T CB -0.352 68.576 68.868 0.099 0.000 0.861 378 T HN 0.434 nan 8.240 nan 0.000 0.456 379 D N 0.222 120.622 120.400 0.000 0.000 2.183 379 D HA 0.086 4.725 4.640 -0.001 0.000 0.205 379 D C 2.418 178.731 176.300 0.021 0.000 0.962 379 D CA 0.537 54.539 54.000 0.004 0.000 0.849 379 D CB -0.088 40.716 40.800 0.007 0.000 0.978 379 D HN 0.256 nan 8.370 nan 0.000 0.488 380 R N 0.036 120.552 120.500 0.026 0.000 2.062 380 R HA 0.013 4.352 4.340 -0.001 0.000 0.229 380 R C 2.035 178.371 176.300 0.060 0.000 1.128 380 R CA 0.569 56.778 56.100 0.182 0.000 0.960 380 R CB -0.347 30.092 30.300 0.232 0.000 0.855 380 R HN 0.139 nan 8.270 nan 0.000 0.432 381 I N 1.536 121.953 120.570 -0.254 0.000 2.614 381 I HA -0.224 3.945 4.170 -0.001 0.000 0.258 381 I C 2.351 178.385 176.117 -0.139 0.000 1.189 381 I CA 1.348 62.448 61.300 -0.333 0.000 1.462 381 I CB -0.187 37.361 38.000 -0.753 0.000 1.092 381 I HN 0.109 nan 8.210 nan 0.000 0.442 382 Q N -0.340 119.416 119.800 -0.073 0.000 2.083 382 Q HA -0.110 4.229 4.340 -0.001 0.000 0.198 382 Q C 2.010 178.048 176.000 0.064 0.000 0.969 382 Q CA 1.997 57.799 55.803 -0.001 0.000 0.838 382 Q CB -0.208 28.534 28.738 0.007 0.000 0.900 382 Q HN 0.349 nan 8.270 nan 0.000 0.436 383 V N 0.486 120.471 119.914 0.118 0.000 2.871 383 V HA -0.123 3.996 4.120 -0.001 0.000 0.256 383 V C 2.041 178.284 176.094 0.248 0.000 1.082 383 V CA 1.028 63.470 62.300 0.238 0.000 1.105 383 V CB -0.269 31.721 31.823 0.279 0.000 0.713 383 V HN 0.390 nan 8.190 nan 0.000 0.473 384 L N -0.860 120.408 121.223 0.075 0.000 2.095 384 L HA -0.058 4.282 4.340 -0.001 0.000 0.204 384 L C 2.759 179.613 176.870 -0.027 0.000 1.080 384 L CA 1.282 56.079 54.840 -0.073 0.000 0.759 384 L CB -0.503 41.404 42.059 -0.253 0.000 0.914 384 L HN 0.182 nan 8.230 nan 0.000 0.439 385 R N 0.102 120.598 120.500 -0.007 0.000 2.083 385 R HA -0.166 4.173 4.340 -0.001 0.000 0.237 385 R C 2.006 178.333 176.300 0.046 0.000 1.137 385 R CA 1.569 57.678 56.100 0.013 0.000 0.951 385 R CB -0.459 29.849 30.300 0.013 0.000 0.851 385 R HN 0.490 nan 8.270 nan 0.000 0.434 386 N N 0.448 119.192 118.700 0.074 0.000 2.270 386 N HA -0.137 4.603 4.740 -0.001 0.000 0.181 386 N C 1.825 177.249 175.510 -0.143 0.000 1.016 386 N CA 0.851 53.945 53.050 0.073 0.000 0.870 386 N CB -0.017 38.567 38.487 0.162 0.000 0.979 386 N HN 0.264 nan 8.380 nan 0.000 0.431 387 M N 0.927 120.437 119.600 -0.151 0.000 2.099 387 M HA -0.110 4.370 4.480 -0.001 0.000 0.262 387 M C 1.781 177.902 176.300 -0.298 0.000 1.067 387 M CA 1.341 56.383 55.300 -0.430 0.000 1.124 387 M CB 0.074 32.602 32.600 -0.120 0.000 1.353 387 M HN -0.152 nan 8.290 nan 0.000 0.410 388 V N -0.066 119.768 119.914 -0.134 0.000 2.515 388 V HA -0.258 3.861 4.120 -0.001 0.000 0.250 388 V C 2.405 178.467 176.094 -0.053 0.000 1.058 388 V CA 2.104 64.345 62.300 -0.099 0.000 1.064 388 V CB -1.272 30.518 31.823 -0.055 0.000 0.675 388 V HN 0.603 nan 8.190 nan 0.000 0.461 389 H N -0.285 118.701 119.070 -0.138 0.000 2.357 389 H HA -0.142 4.413 4.556 -0.001 0.000 0.301 389 H C 2.234 177.466 175.328 -0.160 0.000 1.082 389 H CA 1.987 57.981 56.048 -0.089 0.000 1.342 389 H CB -0.658 29.076 29.762 -0.047 0.000 1.389 389 H HN 0.397 nan 8.280 nan 0.000 0.511 390 C N 0.574 119.587 119.300 -0.478 0.000 2.429 390 C HA 0.041 4.500 4.460 -0.001 0.000 0.277 390 C C 3.123 177.996 174.990 -0.194 0.000 1.262 390 C CA 0.995 59.575 59.018 -0.731 0.000 1.733 390 C CB -1.313 25.568 27.740 -1.432 0.000 2.010 390 C HN 0.760 nan 8.230 nan 0.000 0.483 391 A N 0.273 123.011 122.820 -0.136 0.000 1.933 391 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 391 A C 1.844 179.420 177.584 -0.014 0.000 1.175 391 A CA 2.313 54.351 52.037 0.001 0.000 0.628 391 A CB -0.624 18.328 19.000 -0.080 0.000 0.814 391 A HN 0.556 nan 8.150 nan 0.000 0.444 392 D N -0.294 120.099 120.400 -0.011 0.000 2.144 392 D HA -0.045 4.595 4.640 -0.001 0.000 0.200 392 D C 1.258 177.675 176.300 0.195 0.000 0.978 392 D CA 0.838 54.913 54.000 0.125 0.000 0.833 392 D CB -0.090 40.849 40.800 0.231 0.000 0.961 392 D HN 0.394 nan 8.370 nan 0.000 0.470 393 L N 0.554 121.853 121.223 0.126 0.000 2.783 393 L HA 0.181 4.521 4.340 -0.001 0.000 0.236 393 L C 1.516 178.564 176.870 0.296 0.000 1.225 393 L CA 0.069 55.015 54.840 0.177 0.000 1.026 393 L CB -0.038 42.031 42.059 0.015 0.000 1.314 393 L HN 0.025 nan 8.230 nan 0.000 0.489 394 S N -2.495 113.360 115.700 0.258 0.000 2.528 394 S HA -0.064 4.406 4.470 -0.001 0.000 0.219 394 S C 1.272 175.882 174.600 0.016 0.000 0.985 394 S CA 0.132 58.487 58.200 0.259 0.000 0.914 394 S CB -0.281 63.079 63.200 0.266 0.000 0.776 394 S HN 0.511 nan 8.310 nan 0.000 0.526 395 N N 2.889 121.573 118.700 -0.027 0.000 2.060 395 N HA -0.094 4.645 4.740 -0.001 0.000 0.195 395 N C -1.363 174.047 175.510 -0.167 0.000 1.028 395 N CA 1.707 54.744 53.050 -0.022 0.000 0.861 395 N CB -0.879 37.662 38.487 0.090 0.000 1.029 395 N HN 0.459 nan 8.380 nan 0.000 0.428 396 P HA -0.014 nan 4.420 nan 0.000 0.242 396 P C 0.770 177.744 177.300 -0.545 0.000 1.197 396 P CA 1.059 63.509 63.100 -1.084 0.000 0.765 396 P CB 0.035 31.364 31.700 -0.618 0.000 0.936 397 T N -5.258 109.110 114.554 -0.310 0.000 3.022 397 T HA 0.157 4.507 4.350 -0.001 0.000 0.250 397 T C 0.899 175.654 174.700 0.093 0.000 1.060 397 T CA -0.103 61.879 62.100 -0.196 0.000 1.013 397 T CB -0.138 68.477 68.868 -0.422 0.000 0.982 397 T HN -0.127 nan 8.240 nan 0.000 0.508 398 K N 2.858 123.289 120.400 0.051 0.000 2.117 398 K HA 0.386 4.706 4.320 -0.001 0.000 0.240 398 K C 0.749 177.415 176.600 0.110 0.000 1.031 398 K CA -0.142 56.193 56.287 0.080 0.000 0.909 398 K CB 0.671 33.198 32.500 0.045 0.000 1.097 398 K HN 0.480 nan 8.250 nan 0.000 0.492 399 S N 0.142 115.905 115.700 0.105 0.000 2.563 399 S HA -0.064 4.405 4.470 -0.001 0.000 0.284 399 S C 1.367 176.019 174.600 0.087 0.000 1.331 399 S CA -0.483 57.762 58.200 0.075 0.000 1.047 399 S CB 0.307 63.533 63.200 0.043 0.000 0.859 399 S HN 0.549 nan 8.310 nan 0.000 0.514 400 L N 1.627 122.862 121.223 0.020 0.000 2.043 400 L HA -0.121 4.218 4.340 -0.001 0.000 0.212 400 L C 2.629 179.436 176.870 -0.106 0.000 1.075 400 L CA 2.334 57.148 54.840 -0.043 0.000 0.752 400 L CB -0.974 40.915 42.059 -0.283 0.000 0.891 400 L HN 1.009 nan 8.230 nan 0.000 0.432 401 E N -0.764 119.356 120.200 -0.133 0.000 2.085 401 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 401 E C 2.203 178.713 176.600 -0.150 0.000 0.994 401 E CA 1.649 57.945 56.400 -0.172 0.000 0.801 401 E CB -0.175 29.432 29.700 -0.155 0.000 0.743 401 E HN 0.580 nan 8.360 nan 0.000 0.453 402 L N -0.134 121.075 121.223 -0.024 0.000 2.156 402 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 402 L C 2.539 179.538 176.870 0.215 0.000 1.095 402 L CA 0.730 55.606 54.840 0.059 0.000 0.770 402 L CB -0.532 41.664 42.059 0.228 0.000 0.914 402 L HN 0.274 nan 8.230 nan 0.000 0.439 403 Y N 1.578 121.976 120.300 0.164 0.000 2.163 403 Y HA -0.160 4.389 4.550 -0.001 0.000 0.288 403 Y C 2.655 178.707 175.900 0.255 0.000 1.136 403 Y CA 1.269 59.552 58.100 0.305 0.000 1.147 403 Y CB -0.377 38.226 38.460 0.238 0.000 0.987 403 Y HN -0.012 nan 8.280 nan 0.000 0.509 404 R N -0.062 120.416 120.500 -0.035 0.000 2.120 404 R HA -0.170 4.169 4.340 -0.001 0.000 0.234 404 R C 2.295 178.546 176.300 -0.082 0.000 1.123 404 R CA 1.740 57.764 56.100 -0.127 0.000 0.975 404 R CB -0.288 29.888 30.300 -0.208 0.000 0.866 404 R HN 0.498 nan 8.270 nan 0.000 0.446 405 Q N -0.825 118.873 119.800 -0.169 0.000 2.119 405 Q HA -0.160 4.180 4.340 -0.001 0.000 0.201 405 Q C 1.699 177.645 176.000 -0.089 0.000 0.972 405 Q CA 1.377 57.001 55.803 -0.298 0.000 0.847 405 Q CB -0.065 28.206 28.738 -0.778 0.000 0.903 405 Q HN 0.465 nan 8.270 nan 0.000 0.433 406 W N 0.385 121.779 121.300 0.156 0.000 2.358 406 W HA -0.165 4.494 4.660 -0.001 0.000 0.303 406 W C 2.446 179.024 176.519 0.099 0.000 1.208 406 W CA 1.011 58.498 57.345 0.236 0.000 1.274 406 W CB -0.250 29.420 29.460 0.349 0.000 1.138 406 W HN 0.079 nan 8.180 nan 0.000 0.515 407 T N 0.318 115.015 114.554 0.239 0.000 2.684 407 T HA -0.232 4.117 4.350 -0.001 0.000 0.267 407 T C 0.980 175.639 174.700 -0.070 0.000 1.036 407 T CA 1.961 64.067 62.100 0.010 0.000 1.148 407 T CB -0.597 68.235 68.868 -0.060 0.000 0.863 407 T HN 0.023 nan 8.240 nan 0.000 0.436 408 D N 0.609 120.984 120.400 -0.041 0.000 2.133 408 D HA -0.065 4.574 4.640 -0.001 0.000 0.195 408 D C 2.370 178.610 176.300 -0.100 0.000 0.997 408 D CA 1.065 55.011 54.000 -0.091 0.000 0.840 408 D CB -0.212 40.536 40.800 -0.086 0.000 0.947 408 D HN 0.289 nan 8.370 nan 0.000 0.452 409 R N -0.496 120.003 120.500 -0.002 0.000 2.090 409 R HA 0.038 4.378 4.340 -0.001 0.000 0.228 409 R C 2.114 178.401 176.300 -0.021 0.000 1.110 409 R CA 0.378 56.510 56.100 0.053 0.000 0.973 409 R CB -0.161 30.269 30.300 0.218 0.000 0.869 409 R HN 0.135 nan 8.270 nan 0.000 0.440 410 I N -0.015 120.463 120.570 -0.153 0.000 2.617 410 I HA -0.112 4.058 4.170 -0.001 0.000 0.256 410 I C 1.406 177.070 176.117 -0.754 0.000 1.167 410 I CA 1.154 62.088 61.300 -0.610 0.000 1.469 410 I CB 0.192 37.590 38.000 -1.004 0.000 1.098 410 I HN 0.098 nan 8.210 nan 0.000 0.436 411 M N -0.473 118.793 119.600 -0.556 0.000 2.419 411 M HA -0.038 4.442 4.480 -0.001 0.000 0.264 411 M C 2.045 177.955 176.300 -0.651 0.000 1.082 411 M CA 0.990 55.878 55.300 -0.686 0.000 1.119 411 M CB -1.051 31.103 32.600 -0.743 0.000 1.398 411 M HN 0.229 nan 8.290 nan 0.000 0.453 412 E N 0.967 120.959 120.200 -0.346 0.000 2.046 412 E HA -0.190 4.160 4.350 -0.001 0.000 0.190 412 E C 1.880 178.463 176.600 -0.028 0.000 0.982 412 E CA 1.721 58.026 56.400 -0.158 0.000 0.800 412 E CB -0.067 29.585 29.700 -0.080 0.000 0.756 412 E HN 0.540 nan 8.360 nan 0.000 0.449 413 E N -0.988 119.197 120.200 -0.024 0.000 2.051 413 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 413 E C 1.743 178.484 176.600 0.235 0.000 0.991 413 E CA 1.242 57.699 56.400 0.096 0.000 0.799 413 E CB -0.295 29.470 29.700 0.109 0.000 0.748 413 E HN 0.266 nan 8.360 nan 0.000 0.449 414 F N 0.135 120.071 119.950 -0.023 0.000 2.134 414 F HA -0.137 4.389 4.527 -0.002 0.000 0.299 414 F C 2.110 178.032 175.800 0.204 0.000 1.097 414 F CA 0.844 58.871 58.000 0.046 0.000 1.264 414 F CB -0.853 38.158 39.000 0.017 0.000 1.001 414 F HN 0.141 nan 8.300 nan 0.000 0.479 415 F N 0.216 120.250 119.950 0.141 0.000 2.234 415 F HA -0.131 4.395 4.527 -0.001 0.000 0.299 415 F C 2.467 178.269 175.800 0.003 0.000 1.087 415 F CA 0.737 58.758 58.000 0.034 0.000 1.340 415 F CB -1.452 37.550 39.000 0.003 0.000 1.031 415 F HN 0.117 nan 8.300 nan 0.000 0.500 416 Q N -0.202 119.722 119.800 0.207 0.000 2.172 416 Q HA -0.228 4.112 4.340 -0.001 0.000 0.200 416 Q C 2.257 178.273 176.000 0.027 0.000 0.964 416 Q CA 1.262 57.123 55.803 0.096 0.000 0.855 416 Q CB -0.130 28.654 28.738 0.078 0.000 0.918 416 Q HN 0.514 nan 8.270 nan 0.000 0.444 417 Q N -0.715 119.093 119.800 0.012 0.000 2.167 417 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 417 Q C 1.794 177.754 176.000 -0.067 0.000 0.970 417 Q CA 1.461 57.184 55.803 -0.133 0.000 0.855 417 Q CB -0.176 28.463 28.738 -0.165 0.000 0.911 417 Q HN 0.380 nan 8.270 nan 0.000 0.438 418 G N 0.502 109.305 108.800 0.004 0.000 2.408 418 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 418 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 418 G C 0.999 175.891 174.900 -0.014 0.000 1.150 418 G CA 0.872 45.963 45.100 -0.014 0.000 0.776 418 G HN 0.357 nan 8.290 nan 0.000 0.542 419 D N 0.617 121.013 120.400 -0.007 0.000 2.097 419 D HA -0.048 4.591 4.640 -0.001 0.000 0.197 419 D C 2.424 178.744 176.300 0.035 0.000 0.984 419 D CA 0.637 54.642 54.000 0.007 0.000 0.826 419 D CB -0.090 40.720 40.800 0.017 0.000 0.973 419 D HN 0.075 nan 8.370 nan 0.000 0.460 420 K N 0.919 121.337 120.400 0.031 0.000 2.103 420 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 420 K C 2.031 178.731 176.600 0.167 0.000 1.048 420 K CA 0.846 57.176 56.287 0.072 0.000 0.930 420 K CB -0.170 32.321 32.500 -0.016 0.000 0.716 420 K HN 0.294 nan 8.250 nan 0.000 0.444 421 E N -0.072 120.231 120.200 0.173 0.000 2.106 421 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 421 E C 2.152 178.815 176.600 0.105 0.000 0.984 421 E CA 0.608 57.131 56.400 0.205 0.000 0.806 421 E CB 0.059 29.865 29.700 0.177 0.000 0.750 421 E HN 0.153 nan 8.360 nan 0.000 0.458 422 R N 0.801 121.343 120.500 0.069 0.000 2.115 422 R HA -0.134 4.206 4.340 -0.001 0.000 0.230 422 R C 1.793 178.123 176.300 0.049 0.000 1.111 422 R CA 1.169 57.298 56.100 0.049 0.000 0.976 422 R CB 0.130 30.455 30.300 0.041 0.000 0.870 422 R HN 0.194 nan 8.270 nan 0.000 0.445 423 E N -0.158 120.077 120.200 0.058 0.000 2.072 423 E HA -0.167 4.182 4.350 -0.001 0.000 0.191 423 E C 1.874 178.502 176.600 0.046 0.000 0.985 423 E CA 1.009 57.440 56.400 0.051 0.000 0.801 423 E CB 0.056 29.790 29.700 0.057 0.000 0.750 423 E HN 0.267 nan 8.360 nan 0.000 0.452 424 R N -0.439 120.097 120.500 0.059 0.000 2.323 424 R HA 0.038 4.378 4.340 -0.001 0.000 0.198 424 R C 1.207 177.519 176.300 0.020 0.000 0.988 424 R CA 0.553 56.676 56.100 0.039 0.000 1.041 424 R CB 0.231 30.558 30.300 0.044 0.000 0.926 424 R HN 0.280 nan 8.270 nan 0.000 0.476 425 G N 0.593 109.408 108.800 0.025 0.000 2.148 425 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.254 425 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.254 425 G C 0.244 175.149 174.900 0.008 0.000 0.981 425 G CA 0.224 45.333 45.100 0.014 0.000 0.670 425 G HN 0.168 nan 8.290 nan 0.000 0.528 426 M N -0.234 119.373 119.600 0.012 0.000 2.036 426 M HA 0.417 4.896 4.480 -0.001 0.000 0.276 426 M C 0.796 177.102 176.300 0.010 0.000 1.262 426 M CA 0.038 55.340 55.300 0.002 0.000 1.097 426 M CB 0.241 32.841 32.600 0.000 0.000 1.386 426 M HN 0.207 nan 8.290 nan 0.000 0.482 427 E N 1.537 121.740 120.200 0.004 0.000 2.194 427 E HA 0.192 4.541 4.350 -0.001 0.000 0.284 427 E C -1.141 175.465 176.600 0.011 0.000 1.035 427 E CA -0.462 55.941 56.400 0.004 0.000 0.836 427 E CB 0.512 30.210 29.700 -0.003 0.000 1.070 427 E HN 0.293 nan 8.360 nan 0.000 0.401 428 I N 3.105 123.681 120.570 0.009 0.000 2.396 428 I HA 0.175 4.345 4.170 -0.001 0.000 0.289 428 I C 0.254 176.365 176.117 -0.009 0.000 1.056 428 I CA -0.537 60.766 61.300 0.005 0.000 1.365 428 I CB 0.305 38.304 38.000 -0.002 0.000 1.407 428 I HN 0.350 nan 8.210 nan 0.000 0.509 429 S N 7.872 123.563 115.700 -0.016 0.000 2.580 429 S HA 0.156 4.625 4.470 -0.001 0.000 0.266 429 S C -1.375 173.205 174.600 -0.035 0.000 1.354 429 S CA -0.623 57.559 58.200 -0.031 0.000 1.008 429 S CB 0.043 63.211 63.200 -0.054 0.000 0.898 429 S HN 0.554 nan 8.310 nan 0.000 0.555 430 P HA 0.075 nan 4.420 nan 0.000 0.216 430 P C 1.318 178.616 177.300 -0.002 0.000 1.156 430 P CA 0.819 63.909 63.100 -0.017 0.000 0.855 430 P CB 0.001 31.696 31.700 -0.008 0.000 0.786 431 M N -1.287 118.317 119.600 0.006 0.000 2.557 431 M HA -0.069 4.410 4.480 -0.001 0.000 0.259 431 M C 0.660 177.046 176.300 0.144 0.000 1.086 431 M CA 1.070 56.415 55.300 0.076 0.000 1.096 431 M CB -0.313 32.320 32.600 0.056 0.000 1.424 431 M HN -0.016 nan 8.290 nan 0.000 0.488 432 C N -0.149 119.165 119.300 0.024 0.000 2.799 432 C HA 0.137 4.596 4.460 -0.001 0.000 0.267 432 C C 0.799 175.741 174.990 -0.080 0.000 1.257 432 C CA -0.494 58.558 59.018 0.057 0.000 1.702 432 C CB -0.721 26.982 27.740 -0.060 0.000 1.934 432 C HN 0.327 nan 8.230 nan 0.000 0.594 433 D N 1.848 122.142 120.400 -0.177 0.000 2.325 433 D HA 0.051 4.690 4.640 -0.001 0.000 0.251 433 D C 1.091 176.975 176.300 -0.692 0.000 1.196 433 D CA 0.085 53.885 54.000 -0.333 0.000 0.866 433 D CB 0.803 41.505 40.800 -0.163 0.000 1.101 433 D HN 0.510 nan 8.370 nan 0.000 0.476 434 K N 3.175 122.931 120.400 -1.073 0.000 2.525 434 K HA -0.065 4.255 4.320 -0.001 0.000 0.192 434 K C 0.491 176.701 176.600 -0.651 0.000 1.029 434 K CA 0.834 56.308 56.287 -1.356 0.000 1.029 434 K CB 0.133 31.940 32.500 -1.154 0.000 0.814 434 K HN 0.370 nan 8.250 nan 0.000 0.503 435 H N 0.540 119.452 119.070 -0.264 0.000 2.586 435 H HA 0.133 4.688 4.556 -0.001 0.000 0.273 435 H C 0.657 175.933 175.328 -0.087 0.000 0.997 435 H CA 1.106 57.075 56.048 -0.132 0.000 1.177 435 H CB 1.091 30.795 29.762 -0.098 0.000 1.471 435 H HN 0.477 nan 8.280 nan 0.000 0.538 436 T N -3.055 111.491 114.554 -0.013 0.000 3.074 436 T HA 0.367 4.716 4.350 -0.001 0.000 0.258 436 T C 1.097 175.802 174.700 0.009 0.000 0.891 436 T CA 0.161 62.265 62.100 0.007 0.000 0.867 436 T CB 0.171 69.044 68.868 0.009 0.000 1.261 436 T HN 0.242 nan 8.240 nan 0.000 0.537 437 A N 1.878 124.689 122.820 -0.014 0.000 2.440 437 A HA 0.653 4.973 4.320 -0.001 0.000 0.251 437 A C 0.403 178.064 177.584 0.128 0.000 1.089 437 A CA -0.226 51.853 52.037 0.070 0.000 0.779 437 A CB 0.287 19.366 19.000 0.131 0.000 1.022 437 A HN 0.345 nan 8.150 nan 0.000 0.492 438 S N 2.163 117.933 115.700 0.117 0.000 2.422 438 S HA 0.320 4.789 4.470 -0.001 0.000 0.308 438 S C 1.022 175.688 174.600 0.110 0.000 1.097 438 S CA -0.686 57.578 58.200 0.107 0.000 1.099 438 S CB 0.733 63.977 63.200 0.072 0.000 0.976 438 S HN 0.627 nan 8.310 nan 0.000 0.471 439 V N 5.278 125.262 119.914 0.116 0.000 2.469 439 V HA -0.112 4.007 4.120 -0.001 0.000 0.251 439 V C 2.049 178.134 176.094 -0.016 0.000 1.064 439 V CA 1.986 64.314 62.300 0.046 0.000 1.066 439 V CB -0.744 31.101 31.823 0.037 0.000 0.667 439 V HN 0.761 nan 8.190 nan 0.000 0.461 440 E N 0.051 120.285 120.200 0.056 0.000 2.112 440 E HA -0.093 4.256 4.350 -0.001 0.000 0.190 440 E C 2.204 178.817 176.600 0.023 0.000 0.979 440 E CA 0.801 57.256 56.400 0.091 0.000 0.814 440 E CB -0.210 29.583 29.700 0.155 0.000 0.762 440 E HN 0.534 nan 8.360 nan 0.000 0.460 441 K N 0.174 120.600 120.400 0.043 0.000 2.228 441 K HA 0.089 4.408 4.320 -0.001 0.000 0.202 441 K C 2.073 178.708 176.600 0.058 0.000 1.051 441 K CA 0.817 57.139 56.287 0.058 0.000 0.960 441 K CB 0.117 32.655 32.500 0.064 0.000 0.743 441 K HN -0.056 nan 8.250 nan 0.000 0.458 442 S N 1.232 116.951 115.700 0.031 0.000 2.382 442 S HA -0.124 4.346 4.470 -0.001 0.000 0.228 442 S C 1.796 176.431 174.600 0.058 0.000 1.027 442 S CA 1.115 59.342 58.200 0.045 0.000 0.991 442 S CB -0.062 63.153 63.200 0.023 0.000 0.823 442 S HN 0.255 nan 8.310 nan 0.000 0.469 443 Q N 0.717 120.476 119.800 -0.069 0.000 2.137 443 Q HA 0.114 4.454 4.340 -0.001 0.000 0.198 443 Q C 2.461 178.540 176.000 0.131 0.000 0.960 443 Q CA 0.682 56.468 55.803 -0.028 0.000 0.847 443 Q CB -0.981 27.404 28.738 -0.589 0.000 0.915 443 Q HN 0.442 nan 8.270 nan 0.000 0.448 444 V N 0.554 120.525 119.914 0.095 0.000 2.255 444 V HA -0.218 3.901 4.120 -0.001 0.000 0.247 444 V C 2.266 178.480 176.094 0.200 0.000 1.051 444 V CA 2.142 64.536 62.300 0.155 0.000 1.018 444 V CB -1.379 30.525 31.823 0.136 0.000 0.641 444 V HN 0.434 nan 8.190 nan 0.000 0.445 445 G N -1.076 107.866 108.800 0.237 0.000 2.402 445 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.216 445 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.216 445 G C 1.536 176.680 174.900 0.406 0.000 1.162 445 G CA 0.834 46.144 45.100 0.350 0.000 0.777 445 G HN 0.440 nan 8.290 nan 0.000 0.539 446 F N 1.526 121.576 119.950 0.166 0.000 2.161 446 F HA -0.002 4.525 4.527 -0.001 0.000 0.300 446 F C 2.346 178.248 175.800 0.170 0.000 1.089 446 F CA 0.865 58.956 58.000 0.150 0.000 1.282 446 F CB -0.153 38.908 39.000 0.101 0.000 1.010 446 F HN 0.120 nan 8.300 nan 0.000 0.485 447 I N -0.457 120.160 120.570 0.078 0.000 2.406 447 I HA -0.204 3.965 4.170 -0.001 0.000 0.249 447 I C 1.869 178.007 176.117 0.035 0.000 1.122 447 I CA 1.054 62.347 61.300 -0.011 0.000 1.431 447 I CB -0.477 37.570 38.000 0.078 0.000 1.087 447 I HN -0.023 nan 8.210 nan 0.000 0.424 448 D N 0.289 120.721 120.400 0.054 0.000 2.123 448 D HA -0.149 4.491 4.640 -0.001 0.000 0.200 448 D C 1.799 177.975 176.300 -0.207 0.000 0.976 448 D CA 1.684 55.616 54.000 -0.113 0.000 0.831 448 D CB -0.084 40.578 40.800 -0.229 0.000 0.974 448 D HN 0.372 nan 8.370 nan 0.000 0.469 449 Y N -0.580 119.774 120.300 0.091 0.000 2.481 449 Y HA 0.174 4.723 4.550 -0.001 0.000 0.258 449 Y C 1.887 177.859 175.900 0.120 0.000 1.103 449 Y CA 0.015 58.182 58.100 0.111 0.000 1.287 449 Y CB 0.681 39.212 38.460 0.119 0.000 1.108 449 Y HN -0.075 nan 8.280 nan 0.000 0.529 450 I N -2.343 118.321 120.570 0.157 0.000 3.623 450 I HA 0.006 4.176 4.170 -0.001 0.000 0.253 450 I C 1.872 177.936 176.117 -0.089 0.000 1.144 450 I CA 0.505 61.819 61.300 0.023 0.000 1.461 450 I CB -0.939 36.986 38.000 -0.125 0.000 1.575 450 I HN -0.122 nan 8.210 nan 0.000 0.445 451 V N 1.662 121.422 119.914 -0.256 0.000 2.270 451 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 451 V C 2.589 178.780 176.094 0.163 0.000 1.043 451 V CA 2.122 64.357 62.300 -0.110 0.000 1.014 451 V CB -1.122 30.549 31.823 -0.253 0.000 0.645 451 V HN 0.471 nan 8.190 nan 0.000 0.447 452 H N 1.266 120.362 119.070 0.044 0.000 2.321 452 H HA -0.094 4.461 4.556 -0.002 0.000 0.300 452 H C -0.032 175.357 175.328 0.102 0.000 1.087 452 H CA 2.158 58.259 56.048 0.089 0.000 1.319 452 H CB -0.921 28.857 29.762 0.025 0.000 1.379 452 H HN 0.313 nan 8.280 nan 0.000 0.501 453 P HA -0.156 nan 4.420 nan 0.000 0.216 453 P C 1.867 179.161 177.300 -0.009 0.000 1.150 453 P CA 0.884 63.994 63.100 0.017 0.000 0.843 453 P CB -0.147 31.609 31.700 0.093 0.000 0.787 454 L N -2.008 119.226 121.223 0.018 0.000 2.044 454 L HA 0.013 4.353 4.340 -0.001 0.000 0.205 454 L C 1.952 178.745 176.870 -0.128 0.000 1.075 454 L CA 1.661 56.462 54.840 -0.064 0.000 0.747 454 L CB -1.389 40.590 42.059 -0.133 0.000 0.903 454 L HN -0.056 nan 8.230 nan 0.000 0.435 455 W N 0.079 121.339 121.300 -0.066 0.000 2.678 455 W HA -0.027 4.632 4.660 -0.002 0.000 0.256 455 W C 2.500 178.979 176.519 -0.066 0.000 1.280 455 W CA 0.906 58.229 57.345 -0.036 0.000 1.345 455 W CB 0.077 29.492 29.460 -0.075 0.000 1.118 455 W HN 0.302 nan 8.180 nan 0.000 0.629 456 E N -0.309 119.877 120.200 -0.023 0.000 2.152 456 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 456 E C 1.618 178.202 176.600 -0.027 0.000 0.983 456 E CA 1.620 57.940 56.400 -0.133 0.000 0.818 456 E CB 0.011 29.494 29.700 -0.361 0.000 0.758 456 E HN 0.088 nan 8.360 nan 0.000 0.467 457 T N 0.660 115.212 114.554 -0.004 0.000 2.851 457 T HA -0.117 4.232 4.350 -0.001 0.000 0.262 457 T C 1.250 175.969 174.700 0.032 0.000 1.043 457 T CA 0.806 62.908 62.100 0.003 0.000 1.140 457 T CB -0.379 68.489 68.868 0.001 0.000 0.872 457 T HN 0.415 nan 8.240 nan 0.000 0.446 458 W N 2.347 123.583 121.300 -0.107 0.000 2.381 458 W HA -0.055 4.604 4.660 -0.000 0.000 0.301 458 W C 2.397 178.900 176.519 -0.027 0.000 1.205 458 W CA 1.165 58.446 57.345 -0.108 0.000 1.285 458 W CB -0.499 28.811 29.460 -0.251 0.000 1.133 458 W HN 0.289 nan 8.180 nan 0.000 0.521 459 A N 0.804 123.711 122.820 0.145 0.000 1.940 459 A HA -0.264 4.055 4.320 -0.001 0.000 0.219 459 A C 1.588 179.118 177.584 -0.090 0.000 1.176 459 A CA 2.317 54.378 52.037 0.040 0.000 0.631 459 A CB -1.111 17.947 19.000 0.096 0.000 0.814 459 A HN 0.281 nan 8.150 nan 0.000 0.446 460 D N -0.906 119.446 120.400 -0.080 0.000 2.178 460 D HA -0.091 4.549 4.640 -0.001 0.000 0.202 460 D C 1.727 177.932 176.300 -0.158 0.000 0.974 460 D CA 0.843 54.786 54.000 -0.095 0.000 0.841 460 D CB -0.170 40.590 40.800 -0.066 0.000 0.953 460 D HN 0.329 nan 8.370 nan 0.000 0.478 461 L N 0.104 121.181 121.223 -0.243 0.000 2.141 461 L HA -0.049 4.290 4.340 -0.001 0.000 0.209 461 L C 1.607 178.248 176.870 -0.382 0.000 1.094 461 L CA 1.177 55.819 54.840 -0.330 0.000 0.763 461 L CB 0.086 41.863 42.059 -0.470 0.000 0.908 461 L HN 0.110 nan 8.230 nan 0.000 0.437 462 V N -2.685 116.968 119.914 -0.435 0.000 3.159 462 V HA 0.295 4.414 4.120 -0.001 0.000 0.333 462 V C 0.299 176.275 176.094 -0.197 0.000 1.424 462 V CA -0.301 61.791 62.300 -0.348 0.000 1.125 462 V CB -0.885 30.663 31.823 -0.457 0.000 1.075 462 V HN 0.546 nan 8.190 nan 0.000 0.482 463 Q N 1.848 121.554 119.800 -0.155 0.000 2.369 463 Q HA 0.254 4.593 4.340 -0.001 0.000 0.295 463 Q C -1.727 174.224 176.000 -0.081 0.000 1.075 463 Q CA 0.037 55.783 55.803 -0.095 0.000 0.941 463 Q CB -0.345 28.349 28.738 -0.073 0.000 1.260 463 Q HN 0.406 nan 8.270 nan 0.000 0.417 464 P HA 0.128 nan 4.420 nan 0.000 0.259 464 P C -0.671 176.601 177.300 -0.047 0.000 1.530 464 P CA -0.130 62.941 63.100 -0.048 0.000 1.022 464 P CB 0.480 32.157 31.700 -0.037 0.000 1.514 465 D N 1.546 121.913 120.400 -0.055 0.000 2.149 465 D HA -0.126 4.513 4.640 -0.001 0.000 0.198 465 D C 1.441 177.715 176.300 -0.044 0.000 0.990 465 D CA 1.405 55.378 54.000 -0.045 0.000 0.839 465 D CB -0.341 40.435 40.800 -0.040 0.000 0.948 465 D HN 0.243 nan 8.370 nan 0.000 0.460 466 A N 0.281 123.088 122.820 -0.022 0.000 2.577 466 A HA 0.109 4.429 4.320 -0.001 0.000 0.280 466 A C 1.628 179.191 177.584 -0.036 0.000 1.331 466 A CA -0.169 51.863 52.037 -0.009 0.000 0.935 466 A CB 0.290 19.400 19.000 0.184 0.000 1.082 466 A HN -0.094 nan 8.150 nan 0.000 0.525 467 Q N 0.877 120.649 119.800 -0.047 0.000 2.137 467 Q HA -0.106 4.233 4.340 -0.001 0.000 0.198 467 Q C 1.121 177.089 176.000 -0.054 0.000 0.960 467 Q CA 2.056 57.837 55.803 -0.036 0.000 0.847 467 Q CB -0.086 28.636 28.738 -0.028 0.000 0.915 467 Q HN 0.712 nan 8.270 nan 0.000 0.448 468 D N -0.327 120.024 120.400 -0.080 0.000 2.178 468 D HA -0.132 4.507 4.640 -0.001 0.000 0.202 468 D C 1.798 178.022 176.300 -0.126 0.000 0.974 468 D CA 0.959 54.909 54.000 -0.084 0.000 0.841 468 D CB 0.055 40.806 40.800 -0.080 0.000 0.953 468 D HN 0.347 nan 8.370 nan 0.000 0.478 469 I N 1.006 121.443 120.570 -0.223 0.000 2.252 469 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 469 I C 2.471 178.455 176.117 -0.221 0.000 1.102 469 I CA 0.399 61.501 61.300 -0.331 0.000 1.385 469 I CB -0.036 37.596 38.000 -0.614 0.000 1.064 469 I HN 0.007 nan 8.210 nan 0.000 0.414 470 L N 0.614 121.761 121.223 -0.127 0.000 2.079 470 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 470 L C 2.006 178.880 176.870 0.007 0.000 1.081 470 L CA 2.089 56.914 54.840 -0.026 0.000 0.752 470 L CB -1.160 40.915 42.059 0.027 0.000 0.896 470 L HN 0.290 nan 8.230 nan 0.000 0.433 471 D N -1.139 119.253 120.400 -0.012 0.000 2.117 471 D HA -0.127 4.512 4.640 -0.001 0.000 0.198 471 D C 2.047 178.349 176.300 0.003 0.000 0.982 471 D CA 1.507 55.510 54.000 0.004 0.000 0.828 471 D CB -0.098 40.701 40.800 -0.002 0.000 0.967 471 D HN 0.267 nan 8.370 nan 0.000 0.464 472 T N 1.184 115.726 114.554 -0.021 0.000 2.833 472 T HA -0.119 4.230 4.350 -0.001 0.000 0.269 472 T C 1.850 176.546 174.700 -0.006 0.000 1.054 472 T CA 0.431 62.526 62.100 -0.008 0.000 1.135 472 T CB -0.180 68.680 68.868 -0.014 0.000 0.869 472 T HN 0.030 nan 8.240 nan 0.000 0.466 473 L N 1.139 122.339 121.223 -0.038 0.000 2.109 473 L HA 0.112 4.451 4.340 -0.001 0.000 0.207 473 L C 2.355 179.250 176.870 0.042 0.000 1.086 473 L CA 1.735 56.555 54.840 -0.032 0.000 0.760 473 L CB -0.505 41.519 42.059 -0.058 0.000 0.910 473 L HN 0.194 nan 8.230 nan 0.000 0.437 474 E N -0.833 119.394 120.200 0.045 0.000 2.107 474 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 474 E C 1.553 178.199 176.600 0.076 0.000 0.982 474 E CA 1.180 57.602 56.400 0.038 0.000 0.809 474 E CB 0.068 29.779 29.700 0.018 0.000 0.756 474 E HN 0.549 nan 8.360 nan 0.000 0.459 475 D N 0.564 121.012 120.400 0.080 0.000 2.097 475 D HA -0.150 4.489 4.640 -0.001 0.000 0.195 475 D C 1.690 178.098 176.300 0.180 0.000 0.989 475 D CA 0.863 54.927 54.000 0.106 0.000 0.827 475 D CB -0.451 40.393 40.800 0.074 0.000 0.966 475 D HN 0.130 nan 8.370 nan 0.000 0.456 476 N N 0.673 119.489 118.700 0.194 0.000 2.166 476 N HA -0.133 4.606 4.740 -0.001 0.000 0.186 476 N C 1.713 177.510 175.510 0.477 0.000 1.019 476 N CA 0.511 53.768 53.050 0.345 0.000 0.856 476 N CB -0.230 38.452 38.487 0.324 0.000 0.993 476 N HN 0.189 nan 8.380 nan 0.000 0.426 477 R N 0.749 121.445 120.500 0.327 0.000 2.081 477 R HA -0.015 4.324 4.340 -0.001 0.000 0.235 477 R C 1.057 177.519 176.300 0.270 0.000 1.131 477 R CA 1.202 57.481 56.100 0.299 0.000 0.960 477 R CB -0.114 30.274 30.300 0.147 0.000 0.856 477 R HN 0.182 nan 8.270 nan 0.000 0.436 478 N N -0.062 118.764 118.700 0.210 0.000 2.270 478 N HA -0.168 4.571 4.740 -0.001 0.000 0.181 478 N C 1.173 176.790 175.510 0.178 0.000 1.016 478 N CA 1.085 54.230 53.050 0.158 0.000 0.870 478 N CB -0.484 38.073 38.487 0.116 0.000 0.979 478 N HN 0.341 nan 8.380 nan 0.000 0.431 479 W N 0.567 121.907 121.300 0.067 0.000 2.381 479 W HA -0.127 4.532 4.660 -0.002 0.000 0.301 479 W C 1.624 178.128 176.519 -0.025 0.000 1.205 479 W CA 1.044 58.385 57.345 -0.005 0.000 1.285 479 W CB -0.522 28.902 29.460 -0.059 0.000 1.133 479 W HN 0.026 nan 8.180 nan 0.000 0.521 480 Y N 0.510 120.904 120.300 0.156 0.000 2.373 480 Y HA -0.195 4.354 4.550 -0.002 0.000 0.293 480 Y C 2.576 178.415 175.900 -0.102 0.000 1.129 480 Y CA 2.084 60.169 58.100 -0.024 0.000 1.226 480 Y CB -0.952 37.617 38.460 0.181 0.000 1.000 480 Y HN 0.090 nan 8.280 nan 0.000 0.549 481 Q N 0.099 119.965 119.800 0.109 0.000 2.123 481 Q HA -0.114 4.225 4.340 -0.001 0.000 0.199 481 Q C 2.205 178.181 176.000 -0.039 0.000 0.966 481 Q CA 1.867 57.700 55.803 0.051 0.000 0.845 481 Q CB -0.404 28.374 28.738 0.067 0.000 0.907 481 Q HN 0.335 nan 8.270 nan 0.000 0.439 482 S N -1.066 114.566 115.700 -0.114 0.000 2.522 482 S HA 0.007 4.476 4.470 -0.001 0.000 0.227 482 S C 1.662 176.112 174.600 -0.250 0.000 0.986 482 S CA 0.415 58.521 58.200 -0.156 0.000 0.929 482 S CB -0.119 62.993 63.200 -0.148 0.000 0.769 482 S HN 0.295 nan 8.310 nan 0.000 0.529 483 M N 0.977 120.355 119.600 -0.370 0.000 2.562 483 M HA 0.365 4.844 4.480 -0.001 0.000 0.257 483 M C 0.149 176.343 176.300 -0.175 0.000 1.099 483 M CA 0.427 55.489 55.300 -0.396 0.000 1.099 483 M CB -0.788 31.432 32.600 -0.634 0.000 1.427 483 M HN 0.342 nan 8.290 nan 0.000 0.489 484 I N 1.185 121.696 120.570 -0.099 0.000 2.365 484 I HA 0.178 4.348 4.170 -0.001 0.000 0.291 484 I C -1.686 174.409 176.117 -0.038 0.000 1.004 484 I CA -1.694 59.582 61.300 -0.039 0.000 1.311 484 I CB 0.822 38.822 38.000 -0.001 0.000 1.401 484 I HN 0.052 nan 8.210 nan 0.000 0.491 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 485 P CB 0.000 31.691 31.700 -0.015 0.000 0.726