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 3h9r_1_A DATA FIRST_RESID 172 DATA SEQUENCE TTNVGDSTLA DLLDHSCTSG SGSGLPFLVQ RTVARQITLL ECVGKGRYGE DATA SEQUENCE VWRGSWQGEN VAVKIFSSRD EKSWFRETEL YNTVMLRHEN ILGFIASDMT DATA SEQUENCE SXXXSTQLWL ITHYHEMGSL YDYLQLTTLD TVSCLRIVLS IASGLAHLHI DATA SEQUENCE EIFGTQGKPA IAHRDLKSKN ILVKKNGQCC IADLGLAVMH XXXXXXXXXX DATA SEQUENCE XXXRVGTKRY MAPEVLDETI QVDCFDSYKR VDIWAFGLVL WEVARRMVSN DATA SEQUENCE GIVEDYKPPF YDVVPNDPSF EDMRKVVCVD QQRPNIPNRW FSDPTLTSLA DATA SEQUENCE KLMKECWYQN PSARLTALRI KKTLTKID 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 172 T HA 0.000 nan 4.350 nan 0.000 0.228 172 T C 0.000 174.650 174.700 -0.083 0.000 1.109 172 T CA 0.000 62.051 62.100 -0.082 0.000 1.349 172 T CB 0.000 68.834 68.868 -0.056 0.000 0.612 173 T N 4.271 118.777 114.554 -0.080 0.000 2.884 173 T HA 0.489 4.839 4.350 -0.000 0.000 0.298 173 T C 0.030 174.701 174.700 -0.049 0.000 0.998 173 T CA -0.472 61.584 62.100 -0.074 0.000 1.124 173 T CB 0.308 69.133 68.868 -0.071 0.000 0.931 173 T HN 0.619 nan 8.240 nan 0.000 0.531 174 N N 0.916 119.591 118.700 -0.041 0.000 2.312 174 N HA 0.366 5.106 4.740 -0.000 0.000 0.296 174 N C -0.691 174.807 175.510 -0.019 0.000 1.193 174 N CA -0.581 52.453 53.050 -0.027 0.000 0.773 174 N CB 2.067 40.541 38.487 -0.022 0.000 1.435 174 N HN 0.245 nan 8.380 nan 0.000 0.484 175 V N 1.149 121.054 119.914 -0.015 0.000 2.557 175 V HA 0.199 4.319 4.120 -0.000 0.000 0.301 175 V C 1.443 177.532 176.094 -0.008 0.000 1.026 175 V CA 1.676 63.970 62.300 -0.011 0.000 1.137 175 V CB 0.228 32.045 31.823 -0.009 0.000 0.917 175 V HN 1.084 nan 8.190 nan 0.000 0.484 176 G N 3.939 112.736 108.800 -0.006 0.000 2.218 176 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 176 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 176 G C -0.067 174.835 174.900 0.004 0.000 0.994 176 G CA -0.093 45.004 45.100 -0.005 0.000 0.637 176 G HN 0.652 nan 8.290 nan 0.000 0.505 177 D N 1.369 121.773 120.400 0.007 0.000 2.399 177 D HA 0.546 5.186 4.640 -0.000 0.000 0.241 177 D C 0.441 176.769 176.300 0.048 0.000 1.133 177 D CA 0.716 54.733 54.000 0.027 0.000 0.890 177 D CB 1.309 42.107 40.800 -0.003 0.000 1.201 177 D HN 0.195 nan 8.370 nan 0.000 0.432 178 S N -0.119 115.642 115.700 0.100 0.000 2.578 178 S HA 0.515 4.985 4.470 -0.000 0.000 0.301 178 S C 0.301 175.032 174.600 0.218 0.000 1.091 178 S CA -0.945 57.326 58.200 0.119 0.000 1.032 178 S CB 1.602 64.857 63.200 0.092 0.000 1.064 178 S HN 0.547 nan 8.310 nan 0.000 0.508 179 T N 0.006 114.667 114.554 0.180 0.000 2.754 179 T HA 0.366 4.716 4.350 -0.000 0.000 0.286 179 T C 1.442 176.269 174.700 0.211 0.000 0.997 179 T CA -0.646 61.604 62.100 0.250 0.000 0.982 179 T CB 0.032 68.989 68.868 0.149 0.000 1.027 179 T HN 0.411 nan 8.240 nan 0.000 0.529 180 L N 0.614 121.944 121.223 0.179 0.000 2.083 180 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 180 L C 3.218 180.088 176.870 -0.000 0.000 1.083 180 L CA 1.471 56.300 54.840 -0.019 0.000 0.752 180 L CB -1.071 40.947 42.059 -0.068 0.000 0.899 180 L HN 0.937 nan 8.230 nan 0.000 0.433 181 A N 0.009 122.856 122.820 0.044 0.000 1.908 181 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 181 A C 1.967 179.576 177.584 0.042 0.000 1.181 181 A CA 2.279 54.337 52.037 0.035 0.000 0.627 181 A CB -0.613 18.414 19.000 0.045 0.000 0.818 181 A HN 0.436 nan 8.150 nan 0.000 0.445 182 D N -0.420 120.022 120.400 0.070 0.000 2.123 182 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 182 D C 1.865 178.233 176.300 0.114 0.000 0.976 182 D CA 1.049 55.115 54.000 0.110 0.000 0.831 182 D CB -0.166 40.700 40.800 0.110 0.000 0.974 182 D HN 0.406 nan 8.370 nan 0.000 0.469 183 L N -0.103 121.150 121.223 0.049 0.000 2.083 183 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 183 L C 2.409 179.267 176.870 -0.021 0.000 1.083 183 L CA 0.658 55.497 54.840 -0.001 0.000 0.752 183 L CB -0.327 41.688 42.059 -0.073 0.000 0.899 183 L HN 0.166 nan 8.230 nan 0.000 0.433 184 L N -0.563 120.640 121.223 -0.032 0.000 2.291 184 L HA -0.167 4.173 4.340 -0.000 0.000 0.214 184 L C 2.018 178.876 176.870 -0.021 0.000 1.120 184 L CA 0.873 55.687 54.840 -0.042 0.000 0.799 184 L CB -0.338 41.693 42.059 -0.047 0.000 0.925 184 L HN 0.285 nan 8.230 nan 0.000 0.446 185 D N -0.739 119.661 120.400 0.001 0.000 2.162 185 D HA -0.162 4.478 4.640 -0.000 0.000 0.205 185 D C 1.676 177.924 176.300 -0.087 0.000 0.964 185 D CA 0.923 54.897 54.000 -0.045 0.000 0.847 185 D CB 0.107 40.871 40.800 -0.060 0.000 0.988 185 D HN 0.293 nan 8.370 nan 0.000 0.480 186 H N -0.796 118.257 119.070 -0.029 0.000 2.612 186 H HA 0.257 4.813 4.556 -0.000 0.000 0.285 186 H C -0.066 175.237 175.328 -0.043 0.000 1.066 186 H CA 0.432 56.463 56.048 -0.029 0.000 1.180 186 H CB 0.005 29.753 29.762 -0.023 0.000 1.312 186 H HN -0.066 nan 8.280 nan 0.000 0.606 187 S N 0.265 115.971 115.700 0.009 0.000 2.143 187 S HA 0.250 4.720 4.470 -0.000 0.000 0.188 187 S C -0.921 173.653 174.600 -0.043 0.000 1.431 187 S CA -0.674 57.503 58.200 -0.038 0.000 1.253 187 S CB -0.360 62.795 63.200 -0.075 0.000 1.137 187 S HN 0.362 nan 8.310 nan 0.000 0.457 188 C N 3.410 122.695 119.300 -0.026 0.000 3.078 188 C HA 0.635 5.095 4.460 -0.000 0.000 0.320 188 C C -0.239 174.749 174.990 -0.002 0.000 1.039 188 C CA -0.075 58.934 59.018 -0.015 0.000 1.386 188 C CB -0.437 27.298 27.740 -0.009 0.000 1.836 188 C HN 0.721 nan 8.230 nan 0.000 0.514 189 T N 2.726 117.282 114.554 0.003 0.000 2.823 189 T HA 0.369 4.719 4.350 -0.000 0.000 0.279 189 T C 0.152 174.871 174.700 0.032 0.000 0.998 189 T CA -0.102 62.009 62.100 0.020 0.000 0.994 189 T CB 1.635 70.518 68.868 0.026 0.000 0.960 189 T HN 0.731 nan 8.240 nan 0.000 0.448 190 S N 1.800 117.520 115.700 0.034 0.000 2.593 190 S HA 0.306 4.776 4.470 -0.000 0.000 0.300 190 S C 1.638 176.274 174.600 0.059 0.000 1.267 190 S CA 1.222 59.446 58.200 0.040 0.000 1.065 190 S CB -0.634 62.586 63.200 0.033 0.000 0.807 190 S HN 1.446 nan 8.310 nan 0.000 0.499 191 G N 2.849 111.691 108.800 0.072 0.000 2.176 191 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.253 191 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.253 191 G C 0.736 175.775 174.900 0.231 0.000 0.979 191 G CA 0.795 45.963 45.100 0.113 0.000 0.641 191 G HN 1.706 nan 8.290 nan 0.000 0.530 192 S N 0.272 116.066 115.700 0.156 0.000 2.631 192 S HA 0.509 4.979 4.470 -0.000 0.000 0.217 192 S C 1.608 176.156 174.600 -0.086 0.000 0.958 192 S CA 0.978 59.209 58.200 0.052 0.000 0.920 192 S CB 0.176 63.331 63.200 -0.075 0.000 0.776 192 S HN 2.465 nan 8.310 nan 0.000 0.517 193 G N 0.899 109.772 108.800 0.122 0.000 2.829 193 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.628 193 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.628 193 G C 0.377 175.335 174.900 0.096 0.000 1.412 193 G CA -0.319 44.866 45.100 0.142 0.000 0.864 193 G HN 0.505 nan 8.290 nan 0.000 0.544 194 S N 0.167 115.978 115.700 0.185 0.000 2.478 194 S HA 0.346 4.816 4.470 -0.000 0.000 0.222 194 S C 1.638 176.381 174.600 0.238 0.000 1.008 194 S CA 1.393 59.730 58.200 0.230 0.000 0.928 194 S CB 0.230 63.658 63.200 0.379 0.000 0.781 194 S HN 1.414 nan 8.310 nan 0.000 0.518 195 G N 0.807 109.796 108.800 0.315 0.000 2.782 195 G HA2 0.644 4.604 3.960 -0.000 0.000 0.201 195 G HA3 0.644 4.604 3.960 -0.000 0.000 0.201 195 G C -0.302 174.560 174.900 -0.065 0.000 1.374 195 G CA -0.896 44.287 45.100 0.138 0.000 1.039 195 G HN 0.231 nan 8.290 nan 0.000 0.576 196 L N 1.198 122.323 121.223 -0.163 0.000 2.472 196 L HA 0.231 4.571 4.340 -0.000 0.000 0.260 196 L C -1.882 174.851 176.870 -0.228 0.000 1.209 196 L CA -1.365 53.364 54.840 -0.185 0.000 0.817 196 L CB 0.512 42.441 42.059 -0.216 0.000 1.106 196 L HN 0.204 nan 8.230 nan 0.000 0.479 197 P HA -0.052 nan 4.420 nan 0.000 0.265 197 P C 0.176 177.349 177.300 -0.212 0.000 1.187 197 P CA 0.387 63.304 63.100 -0.304 0.000 0.766 197 P CB 0.284 31.889 31.700 -0.158 0.000 0.820 198 F N 1.348 121.307 119.950 0.014 0.000 2.161 198 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 198 F C 2.067 177.872 175.800 0.007 0.000 1.089 198 F CA 0.926 58.935 58.000 0.016 0.000 1.282 198 F CB -0.695 38.312 39.000 0.011 0.000 1.010 198 F HN 0.243 nan 8.300 nan 0.000 0.485 199 L N -0.399 120.920 121.223 0.160 0.000 2.240 199 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 199 L C 2.108 179.006 176.870 0.046 0.000 1.106 199 L CA 0.864 55.761 54.840 0.093 0.000 0.793 199 L CB -0.345 41.758 42.059 0.074 0.000 0.927 199 L HN -0.080 nan 8.230 nan 0.000 0.446 200 V N -0.954 118.967 119.914 0.012 0.000 2.515 200 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 200 V C 2.383 178.449 176.094 -0.046 0.000 1.058 200 V CA 1.451 63.736 62.300 -0.026 0.000 1.064 200 V CB -0.625 31.159 31.823 -0.065 0.000 0.675 200 V HN 0.518 nan 8.190 nan 0.000 0.461 201 Q N -0.021 119.763 119.800 -0.028 0.000 2.096 201 Q HA -0.327 4.013 4.340 -0.000 0.000 0.208 201 Q C 2.438 178.431 176.000 -0.012 0.000 0.993 201 Q CA 2.343 58.126 55.803 -0.033 0.000 0.862 201 Q CB -0.321 28.447 28.738 0.050 0.000 0.915 201 Q HN 0.536 nan 8.270 nan 0.000 0.416 202 R N 0.284 120.795 120.500 0.019 0.000 2.066 202 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 202 R C 2.067 178.367 176.300 0.001 0.000 1.131 202 R CA 2.198 58.305 56.100 0.012 0.000 0.955 202 R CB -0.815 29.497 30.300 0.020 0.000 0.851 202 R HN 0.097 nan 8.270 nan 0.000 0.432 203 T N 0.040 114.600 114.554 0.011 0.000 2.737 203 T HA -0.056 4.294 4.350 -0.000 0.000 0.265 203 T C 1.758 176.503 174.700 0.075 0.000 1.038 203 T CA 1.527 63.651 62.100 0.041 0.000 1.144 203 T CB -0.216 68.683 68.868 0.051 0.000 0.866 203 T HN 0.041 nan 8.240 nan 0.000 0.434 204 V N 1.747 121.658 119.914 -0.006 0.000 2.343 204 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 204 V C 2.883 178.971 176.094 -0.010 0.000 1.051 204 V CA 1.634 63.863 62.300 -0.118 0.000 1.036 204 V CB -1.249 30.244 31.823 -0.550 0.000 0.654 204 V HN 0.514 nan 8.190 nan 0.000 0.451 205 A N 0.352 123.173 122.820 0.002 0.000 1.892 205 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 205 A C 2.260 179.909 177.584 0.109 0.000 1.188 205 A CA 1.925 54.023 52.037 0.102 0.000 0.631 205 A CB -0.502 18.537 19.000 0.064 0.000 0.822 205 A HN 0.543 nan 8.150 nan 0.000 0.447 206 R N -0.682 119.836 120.500 0.030 0.000 2.313 206 R HA 0.053 4.393 4.340 -0.000 0.000 0.199 206 R C 1.201 177.556 176.300 0.091 0.000 0.958 206 R CA 0.645 56.745 56.100 0.001 0.000 1.047 206 R CB -0.046 30.229 30.300 -0.042 0.000 0.955 206 R HN 0.676 nan 8.270 nan 0.000 0.481 207 Q N 0.112 120.030 119.800 0.197 0.000 2.247 207 Q HA 0.235 4.575 4.340 -0.000 0.000 0.211 207 Q C 0.104 176.282 176.000 0.297 0.000 0.861 207 Q CA -0.086 55.865 55.803 0.247 0.000 0.949 207 Q CB 0.745 29.707 28.738 0.374 0.000 1.115 207 Q HN 0.248 nan 8.270 nan 0.000 0.507 208 I N 1.631 122.399 120.570 0.330 0.000 2.529 208 I HA 0.031 4.201 4.170 -0.000 0.000 0.284 208 I C 0.038 176.269 176.117 0.189 0.000 1.082 208 I CA 0.180 61.655 61.300 0.293 0.000 1.406 208 I CB 1.242 39.423 38.000 0.301 0.000 1.405 208 I HN -0.078 nan 8.210 nan 0.000 0.548 209 T N 7.523 122.143 114.554 0.110 0.000 2.728 209 T HA 0.408 4.758 4.350 -0.000 0.000 0.296 209 T C 0.140 174.850 174.700 0.016 0.000 0.940 209 T CA -0.545 61.586 62.100 0.053 0.000 1.013 209 T CB 0.387 69.267 68.868 0.020 0.000 0.912 209 T HN 0.273 nan 8.240 nan 0.000 0.484 210 L N 4.046 125.252 121.223 -0.029 0.000 2.426 210 L HA 0.324 4.664 4.340 -0.000 0.000 0.271 210 L C 0.918 177.788 176.870 0.001 0.000 1.169 210 L CA -0.204 54.577 54.840 -0.099 0.000 0.836 210 L CB 0.551 42.390 42.059 -0.367 0.000 1.112 210 L HN 0.648 nan 8.230 nan 0.000 0.465 211 L N 1.252 122.553 121.223 0.131 0.000 2.691 211 L HA 0.267 4.607 4.340 -0.000 0.000 0.185 211 L C 0.166 177.207 176.870 0.285 0.000 1.081 211 L CA 0.091 55.017 54.840 0.143 0.000 0.865 211 L CB 0.570 42.653 42.059 0.041 0.000 1.370 211 L HN 0.703 nan 8.230 nan 0.000 0.488 212 E N -0.495 119.902 120.200 0.329 0.000 2.343 212 E HA 0.195 4.545 4.350 -0.000 0.000 0.278 212 E C -1.428 175.017 176.600 -0.259 0.000 0.910 212 E CA -0.782 55.690 56.400 0.119 0.000 0.757 212 E CB 2.113 31.819 29.700 0.009 0.000 1.218 212 E HN 0.038 nan 8.360 nan 0.000 0.435 213 C N 4.025 122.732 119.300 -0.989 0.000 2.555 213 C HA 0.333 4.793 4.460 -0.000 0.000 0.385 213 C C 1.318 175.983 174.990 -0.541 0.000 1.296 213 C CA 0.238 58.444 59.018 -1.352 0.000 1.757 213 C CB -0.717 26.139 27.740 -1.472 0.000 2.445 213 C HN 0.637 nan 8.230 nan 0.000 0.571 214 V N 4.233 123.937 119.914 -0.350 0.000 3.605 214 V HA 0.567 4.687 4.120 -0.000 0.000 0.284 214 V C 0.759 176.807 176.094 -0.077 0.000 1.386 214 V CA 0.742 62.968 62.300 -0.123 0.000 1.053 214 V CB -0.455 31.389 31.823 0.034 0.000 0.857 214 V HN 1.058 nan 8.190 nan 0.000 0.436 215 G N 0.016 108.755 108.800 -0.102 0.000 2.704 215 G HA2 0.646 4.606 3.960 -0.000 0.000 0.293 215 G HA3 0.646 4.606 3.960 -0.000 0.000 0.293 215 G C -1.746 173.147 174.900 -0.012 0.000 1.421 215 G CA -0.757 44.345 45.100 0.003 0.000 0.870 215 G HN 0.345 nan 8.290 nan 0.000 0.492 216 K N -0.066 120.318 120.400 -0.026 0.000 2.557 216 K HA 0.686 5.006 4.320 -0.000 0.000 0.261 216 K C -0.477 175.916 176.600 -0.346 0.000 0.932 216 K CA -0.223 55.950 56.287 -0.189 0.000 0.829 216 K CB 1.983 34.394 32.500 -0.149 0.000 1.358 216 K HN 1.381 nan 8.250 nan 0.000 0.430 217 G N 1.724 110.097 108.800 -0.712 0.000 2.554 217 G HA2 0.194 4.154 3.960 -0.000 0.000 0.306 217 G HA3 0.194 4.154 3.960 -0.000 0.000 0.306 217 G C -0.449 174.114 174.900 -0.562 0.000 1.320 217 G CA -0.756 43.968 45.100 -0.626 0.000 0.800 217 G HN 0.552 nan 8.290 nan 0.000 0.481 218 R N -0.940 119.386 120.500 -0.290 0.000 2.159 218 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 218 R C 2.236 178.499 176.300 -0.061 0.000 1.131 218 R CA 2.165 58.198 56.100 -0.112 0.000 0.982 218 R CB -0.486 29.814 30.300 0.001 0.000 0.868 218 R HN 0.655 nan 8.270 nan 0.000 0.453 219 Y N -1.181 119.146 120.300 0.046 0.000 2.497 219 Y HA 0.192 4.742 4.550 -0.000 0.000 0.292 219 Y C 1.088 176.990 175.900 0.004 0.000 1.137 219 Y CA 0.196 58.323 58.100 0.045 0.000 1.285 219 Y CB -0.240 38.215 38.460 -0.008 0.000 0.991 219 Y HN 0.113 nan 8.280 nan 0.000 0.556 220 G N 0.505 109.180 108.800 -0.210 0.000 2.348 220 G HA2 0.024 3.983 3.960 -0.000 0.000 0.199 220 G HA3 0.024 3.983 3.960 -0.000 0.000 0.199 220 G C -1.307 173.531 174.900 -0.104 0.000 1.235 220 G CA -0.362 44.724 45.100 -0.023 0.000 1.264 220 G HN 0.655 nan 8.290 nan 0.000 0.543 221 E N -1.141 119.171 120.200 0.187 0.000 2.366 221 E HA 0.613 4.963 4.350 -0.000 0.000 0.278 221 E C -1.397 175.349 176.600 0.242 0.000 0.923 221 E CA -1.072 55.445 56.400 0.195 0.000 0.761 221 E CB 2.732 32.519 29.700 0.145 0.000 1.231 221 E HN 0.623 nan 8.360 nan 0.000 0.443 222 V N 1.614 121.613 119.914 0.140 0.000 2.435 222 V HA 0.394 4.514 4.120 -0.000 0.000 0.290 222 V C -1.100 174.980 176.094 -0.023 0.000 1.030 222 V CA -0.573 61.780 62.300 0.089 0.000 0.881 222 V CB 0.519 32.376 31.823 0.058 0.000 0.983 222 V HN 0.622 nan 8.190 nan 0.000 0.445 223 W N 2.883 124.143 121.300 -0.067 0.000 2.666 223 W HA 0.637 5.297 4.660 -0.000 0.000 0.334 223 W C 0.303 176.768 176.519 -0.090 0.000 1.051 223 W CA -0.791 56.504 57.345 -0.082 0.000 1.224 223 W CB 1.245 30.610 29.460 -0.158 0.000 1.405 223 W HN 0.416 nan 8.180 nan 0.000 0.513 224 R N 1.808 122.358 120.500 0.083 0.000 2.347 224 R HA 0.579 4.919 4.340 -0.000 0.000 0.304 224 R C 0.215 176.448 176.300 -0.111 0.000 1.072 224 R CA 0.155 56.119 56.100 -0.226 0.000 0.980 224 R CB 0.111 30.132 30.300 -0.465 0.000 0.986 224 R HN 0.737 nan 8.270 nan 0.000 0.448 225 G N 0.969 109.665 108.800 -0.174 0.000 2.818 225 G HA2 0.472 4.431 3.960 -0.000 0.000 0.286 225 G HA3 0.472 4.431 3.960 -0.000 0.000 0.286 225 G C -1.415 173.428 174.900 -0.095 0.000 1.364 225 G CA -0.647 44.400 45.100 -0.089 0.000 0.938 225 G HN 0.661 nan 8.290 nan 0.000 0.490 226 S N -1.604 114.087 115.700 -0.016 0.000 2.536 226 S HA 0.674 5.144 4.470 -0.000 0.000 0.287 226 S C -1.858 172.822 174.600 0.135 0.000 1.101 226 S CA -0.739 57.472 58.200 0.018 0.000 0.950 226 S CB 2.139 65.325 63.200 -0.024 0.000 1.056 226 S HN 0.985 nan 8.310 nan 0.000 0.481 227 W N 3.612 124.885 121.300 -0.045 0.000 2.647 227 W HA 0.438 5.098 4.660 -0.000 0.000 0.328 227 W C -0.427 176.076 176.519 -0.027 0.000 1.018 227 W CA -0.340 56.991 57.345 -0.025 0.000 1.245 227 W CB 1.222 30.672 29.460 -0.018 0.000 1.356 227 W HN 0.821 nan 8.180 nan 0.000 0.443 228 Q N 4.363 123.784 119.800 -0.631 0.000 2.435 228 Q HA -0.210 4.130 4.340 -0.000 0.000 0.312 228 Q C 1.046 176.877 176.000 -0.282 0.000 1.333 228 Q CA 2.069 57.483 55.803 -0.648 0.000 0.883 228 Q CB -1.750 26.224 28.738 -1.273 0.000 1.170 228 Q HN 1.514 nan 8.270 nan 0.000 0.443 229 G N -0.983 107.727 108.800 -0.150 0.000 2.176 229 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.253 229 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.253 229 G C -0.126 174.762 174.900 -0.019 0.000 0.979 229 G CA 0.422 45.478 45.100 -0.074 0.000 0.641 229 G HN 0.417 nan 8.290 nan 0.000 0.530 230 E N 0.657 120.876 120.200 0.032 0.000 2.199 230 E HA 0.402 4.752 4.350 -0.000 0.000 0.269 230 E C -0.562 176.050 176.600 0.020 0.000 0.899 230 E CA -1.091 55.343 56.400 0.057 0.000 0.772 230 E CB 0.927 30.713 29.700 0.143 0.000 1.155 230 E HN 0.170 nan 8.360 nan 0.000 0.408 231 N N 1.597 120.267 118.700 -0.050 0.000 2.492 231 N HA 0.131 4.871 4.740 -0.000 0.000 0.262 231 N C -0.357 175.071 175.510 -0.136 0.000 1.202 231 N CA 0.034 52.995 53.050 -0.149 0.000 0.926 231 N CB 1.088 39.456 38.487 -0.199 0.000 1.078 231 N HN 0.314 nan 8.380 nan 0.000 0.454 232 V N -1.695 118.126 119.914 -0.155 0.000 3.040 232 V HA 0.927 5.047 4.120 -0.000 0.000 0.312 232 V C -0.355 175.693 176.094 -0.077 0.000 1.115 232 V CA -1.333 60.910 62.300 -0.095 0.000 0.998 232 V CB 1.589 33.379 31.823 -0.055 0.000 1.042 232 V HN 0.632 nan 8.190 nan 0.000 0.433 233 A N 1.999 124.846 122.820 0.046 0.000 2.292 233 A HA 0.822 5.142 4.320 -0.000 0.000 0.319 233 A C -0.537 177.061 177.584 0.024 0.000 1.206 233 A CA -0.616 51.491 52.037 0.116 0.000 0.835 233 A CB 1.186 20.305 19.000 0.199 0.000 1.164 233 A HN 1.344 nan 8.150 nan 0.000 0.505 234 V N 3.388 123.294 119.914 -0.013 0.000 2.378 234 V HA 0.308 4.428 4.120 -0.000 0.000 0.288 234 V C 0.182 176.238 176.094 -0.062 0.000 1.016 234 V CA -0.595 61.627 62.300 -0.130 0.000 0.840 234 V CB 1.361 32.902 31.823 -0.471 0.000 0.994 234 V HN 0.913 nan 8.190 nan 0.000 0.431 235 K N 5.516 125.918 120.400 0.003 0.000 2.248 235 K HA 0.579 4.899 4.320 -0.000 0.000 0.281 235 K C -0.892 175.728 176.600 0.034 0.000 1.054 235 K CA -0.419 55.858 56.287 -0.018 0.000 0.903 235 K CB 0.724 33.157 32.500 -0.112 0.000 1.077 235 K HN 0.633 nan 8.250 nan 0.000 0.474 236 I N 5.981 126.566 120.570 0.025 0.000 2.328 236 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 236 I C -0.523 175.722 176.117 0.214 0.000 1.012 236 I CA -0.772 60.615 61.300 0.146 0.000 1.195 236 I CB 0.639 38.671 38.000 0.054 0.000 1.350 236 I HN 0.484 nan 8.210 nan 0.000 0.464 237 F N 4.026 124.104 119.950 0.214 0.000 2.443 237 F HA 0.148 4.675 4.527 -0.000 0.000 0.353 237 F C 1.352 177.246 175.800 0.157 0.000 1.101 237 F CA -0.295 57.838 58.000 0.221 0.000 1.226 237 F CB 0.978 40.118 39.000 0.233 0.000 1.140 237 F HN 0.469 nan 8.300 nan 0.000 0.557 238 S N 0.704 116.582 115.700 0.296 0.000 2.572 238 S HA 0.039 4.509 4.470 -0.000 0.000 0.279 238 S C 1.219 175.941 174.600 0.203 0.000 1.341 238 S CA -0.316 58.001 58.200 0.196 0.000 1.043 238 S CB 1.289 64.569 63.200 0.132 0.000 0.887 238 S HN 0.799 nan 8.310 nan 0.000 0.516 239 S N 1.988 117.767 115.700 0.132 0.000 2.400 239 S HA -0.271 4.199 4.470 -0.000 0.000 0.232 239 S C 1.790 176.455 174.600 0.109 0.000 1.025 239 S CA 1.048 59.309 58.200 0.102 0.000 0.993 239 S CB -0.715 62.525 63.200 0.066 0.000 0.808 239 S HN 0.865 nan 8.310 nan 0.000 0.478 240 R N 1.413 121.980 120.500 0.112 0.000 2.200 240 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 240 R C 0.284 176.672 176.300 0.148 0.000 1.127 240 R CA 1.798 57.963 56.100 0.109 0.000 0.989 240 R CB -0.284 30.073 30.300 0.094 0.000 0.869 240 R HN 0.414 nan 8.270 nan 0.000 0.459 241 D N -0.176 120.352 120.400 0.215 0.000 2.819 241 D HA 0.082 4.722 4.640 -0.000 0.000 0.326 241 D C 0.190 176.686 176.300 0.326 0.000 1.408 241 D CA -0.170 54.005 54.000 0.292 0.000 0.811 241 D CB 0.515 41.550 40.800 0.392 0.000 1.148 241 D HN 0.211 nan 8.370 nan 0.000 0.457 242 E N -0.020 120.309 120.200 0.214 0.000 2.110 242 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 242 E C 1.497 178.223 176.600 0.209 0.000 0.988 242 E CA 0.654 57.160 56.400 0.176 0.000 0.804 242 E CB 0.289 30.060 29.700 0.119 0.000 0.745 242 E HN 0.109 nan 8.360 nan 0.000 0.458 243 K N 0.568 121.063 120.400 0.158 0.000 2.280 243 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 243 K C 2.152 178.839 176.600 0.145 0.000 1.047 243 K CA 0.610 56.973 56.287 0.126 0.000 0.942 243 K CB -0.113 32.420 32.500 0.055 0.000 0.739 243 K HN -0.020 nan 8.250 nan 0.000 0.457 244 S N 0.193 115.992 115.700 0.164 0.000 2.371 244 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 244 S C 1.517 176.099 174.600 -0.030 0.000 1.029 244 S CA 0.762 59.062 58.200 0.166 0.000 0.978 244 S CB -0.270 63.157 63.200 0.379 0.000 0.833 244 S HN 0.502 nan 8.310 nan 0.000 0.466 245 W N 1.726 122.650 121.300 -0.627 0.000 2.335 245 W HA -0.170 4.490 4.660 -0.000 0.000 0.311 245 W C 1.844 178.203 176.519 -0.267 0.000 1.213 245 W CA 1.250 58.056 57.345 -0.897 0.000 1.274 245 W CB -0.664 28.206 29.460 -0.984 0.000 1.148 245 W HN 0.282 nan 8.180 nan 0.000 0.498 246 F N 1.319 121.176 119.950 -0.155 0.000 2.075 246 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 246 F C 2.690 178.281 175.800 -0.348 0.000 1.113 246 F CA 2.601 60.403 58.000 -0.331 0.000 1.218 246 F CB -0.595 38.397 39.000 -0.015 0.000 0.984 246 F HN -0.182 nan 8.300 nan 0.000 0.472 247 R N 0.689 121.264 120.500 0.125 0.000 2.075 247 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 247 R C 2.255 178.464 176.300 -0.152 0.000 1.126 247 R CA 1.965 58.083 56.100 0.030 0.000 0.963 247 R CB -0.624 29.705 30.300 0.048 0.000 0.858 247 R HN 0.468 nan 8.270 nan 0.000 0.435 248 E N -1.217 118.886 120.200 -0.161 0.000 2.072 248 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 248 E C 1.339 177.794 176.600 -0.241 0.000 0.985 248 E CA 1.734 58.050 56.400 -0.139 0.000 0.801 248 E CB 0.085 29.814 29.700 0.050 0.000 0.750 248 E HN 0.384 nan 8.360 nan 0.000 0.452 249 T N 0.547 114.824 114.554 -0.461 0.000 2.777 249 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 249 T C 1.719 176.102 174.700 -0.528 0.000 1.040 249 T CA 1.434 63.182 62.100 -0.586 0.000 1.141 249 T CB -0.232 68.058 68.868 -0.963 0.000 0.868 249 T HN 0.336 nan 8.240 nan 0.000 0.444 250 E N 0.788 120.653 120.200 -0.558 0.000 2.077 250 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 250 E C 2.236 178.659 176.600 -0.294 0.000 0.989 250 E CA 0.842 56.976 56.400 -0.444 0.000 0.800 250 E CB -0.270 29.183 29.700 -0.410 0.000 0.746 250 E HN 0.430 nan 8.360 nan 0.000 0.452 251 L N -0.165 120.886 121.223 -0.287 0.000 1.994 251 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 251 L C 2.256 178.947 176.870 -0.297 0.000 1.071 251 L CA 1.497 56.165 54.840 -0.287 0.000 0.745 251 L CB -0.303 41.545 42.059 -0.352 0.000 0.892 251 L HN 0.225 nan 8.230 nan 0.000 0.431 252 Y N -0.173 119.893 120.300 -0.390 0.000 2.293 252 Y HA -0.174 4.376 4.550 -0.000 0.000 0.291 252 Y C 2.448 178.152 175.900 -0.327 0.000 1.137 252 Y CA 1.265 59.084 58.100 -0.469 0.000 1.202 252 Y CB -0.350 37.463 38.460 -1.078 0.000 0.990 252 Y HN 0.322 nan 8.280 nan 0.000 0.537 253 N N -1.398 117.221 118.700 -0.135 0.000 2.376 253 N HA -0.072 4.668 4.740 -0.000 0.000 0.177 253 N C 1.613 177.171 175.510 0.079 0.000 1.024 253 N CA 1.389 54.485 53.050 0.077 0.000 0.893 253 N CB -0.283 38.202 38.487 -0.003 0.000 0.980 253 N HN 0.221 nan 8.380 nan 0.000 0.439 254 T N -0.095 114.429 114.554 -0.049 0.000 3.035 254 T HA 0.160 4.510 4.350 -0.000 0.000 0.259 254 T C 0.722 175.408 174.700 -0.022 0.000 1.078 254 T CA 0.337 62.405 62.100 -0.052 0.000 1.132 254 T CB 0.600 69.404 68.868 -0.107 0.000 0.900 254 T HN -0.149 nan 8.240 nan 0.000 0.480 255 V N 1.938 121.835 119.914 -0.028 0.000 2.769 255 V HA 0.503 4.623 4.120 -0.000 0.000 0.312 255 V C -0.516 175.595 176.094 0.028 0.000 1.061 255 V CA -1.157 61.126 62.300 -0.029 0.000 0.931 255 V CB 1.885 33.654 31.823 -0.090 0.000 1.010 255 V HN 0.242 nan 8.190 nan 0.000 0.433 256 M N 5.583 125.205 119.600 0.037 0.000 2.319 256 M HA 0.415 4.895 4.480 -0.000 0.000 0.343 256 M C -1.155 175.206 176.300 0.102 0.000 1.364 256 M CA -0.190 55.156 55.300 0.077 0.000 1.292 256 M CB -0.120 32.518 32.600 0.063 0.000 1.432 256 M HN 0.456 nan 8.290 nan 0.000 0.448 257 L N 5.909 127.221 121.223 0.148 0.000 2.387 257 L HA 0.533 4.873 4.340 -0.000 0.000 0.259 257 L C -1.019 176.004 176.870 0.256 0.000 1.050 257 L CA 0.203 55.154 54.840 0.185 0.000 0.922 257 L CB 0.181 42.288 42.059 0.080 0.000 1.280 257 L HN 0.647 nan 8.230 nan 0.000 0.449 258 R N 2.956 123.590 120.500 0.223 0.000 2.435 258 R HA 0.518 4.858 4.340 -0.000 0.000 0.308 258 R C -1.330 175.036 176.300 0.110 0.000 0.975 258 R CA -0.613 55.581 56.100 0.157 0.000 0.867 258 R CB 1.095 31.451 30.300 0.093 0.000 1.171 258 R HN 0.541 nan 8.270 nan 0.000 0.470 259 H N 1.787 120.828 119.070 -0.048 0.000 3.079 259 H HA 0.022 4.578 4.556 -0.000 0.000 0.356 259 H C -0.035 175.234 175.328 -0.099 0.000 1.221 259 H CA -0.324 55.613 56.048 -0.186 0.000 1.185 259 H CB 1.956 31.489 29.762 -0.383 0.000 1.882 259 H HN 0.801 nan 8.280 nan 0.000 0.543 260 E N 2.004 121.950 120.200 -0.424 0.000 2.418 260 E HA -0.089 4.261 4.350 -0.000 0.000 0.197 260 E C -0.348 176.220 176.600 -0.052 0.000 1.026 260 E CA 1.022 57.295 56.400 -0.212 0.000 0.862 260 E CB 0.011 29.552 29.700 -0.266 0.000 0.799 260 E HN 0.482 nan 8.360 nan 0.000 0.518 261 N N 0.373 119.169 118.700 0.159 0.000 2.275 261 N HA 0.303 5.043 4.740 -0.000 0.000 0.236 261 N C -0.948 174.638 175.510 0.126 0.000 1.154 261 N CA -0.185 52.948 53.050 0.137 0.000 0.866 261 N CB 0.856 39.437 38.487 0.157 0.000 1.093 261 N HN 0.091 nan 8.380 nan 0.000 0.515 262 I N 1.143 121.813 120.570 0.167 0.000 2.498 262 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 262 I C -0.695 175.536 176.117 0.191 0.000 1.032 262 I CA -1.224 60.172 61.300 0.160 0.000 1.073 262 I CB 2.129 40.239 38.000 0.184 0.000 1.251 262 I HN -0.056 nan 8.210 nan 0.000 0.426 263 L N 5.608 126.961 121.223 0.218 0.000 2.559 263 L HA 0.212 4.552 4.340 -0.000 0.000 0.274 263 L C 0.751 177.772 176.870 0.252 0.000 1.205 263 L CA 0.471 55.461 54.840 0.250 0.000 0.907 263 L CB 0.403 42.618 42.059 0.260 0.000 1.153 263 L HN 0.700 nan 8.230 nan 0.000 0.490 264 G N 5.535 114.440 108.800 0.175 0.000 2.389 264 G HA2 0.125 4.085 3.960 -0.000 0.000 0.287 264 G HA3 0.125 4.085 3.960 -0.000 0.000 0.287 264 G C -0.409 174.490 174.900 -0.001 0.000 1.126 264 G CA -0.467 44.689 45.100 0.093 0.000 1.073 264 G HN 0.659 nan 8.290 nan 0.000 0.429 265 F N 3.474 123.215 119.950 -0.349 0.000 2.529 265 F HA 0.366 4.893 4.527 -0.000 0.000 0.365 265 F C 0.926 176.562 175.800 -0.273 0.000 1.102 265 F CA -0.491 57.162 58.000 -0.579 0.000 1.271 265 F CB 0.690 38.807 39.000 -1.472 0.000 1.120 265 F HN 0.333 nan 8.300 nan 0.000 0.579 266 I N 3.493 123.401 120.570 -1.103 0.000 3.366 266 I HA 0.383 4.553 4.170 -0.000 0.000 0.267 266 I C 0.420 175.880 176.117 -1.094 0.000 1.149 266 I CA 0.281 61.085 61.300 -0.827 0.000 1.436 266 I CB 0.098 37.819 38.000 -0.465 0.000 1.379 266 I HN 0.669 nan 8.210 nan 0.000 0.460 267 A N -0.234 121.828 122.820 -1.264 0.000 2.608 267 A HA 0.685 5.005 4.320 -0.000 0.000 0.292 267 A C -1.111 176.399 177.584 -0.124 0.000 1.066 267 A CA -0.323 51.386 52.037 -0.546 0.000 0.676 267 A CB 1.698 20.553 19.000 -0.242 0.000 1.277 267 A HN -0.021 nan 8.150 nan 0.000 0.413 268 S N -0.194 115.665 115.700 0.265 0.000 2.542 268 S HA 0.770 5.240 4.470 -0.000 0.000 0.293 268 S C -1.640 173.175 174.600 0.358 0.000 1.089 268 S CA -0.265 58.180 58.200 0.409 0.000 0.961 268 S CB 1.704 65.106 63.200 0.335 0.000 1.062 268 S HN 0.993 nan 8.310 nan 0.000 0.483 269 D N 1.685 122.362 120.400 0.461 0.000 2.717 269 D HA 0.451 5.091 4.640 -0.000 0.000 0.223 269 D C -0.973 175.432 176.300 0.176 0.000 1.240 269 D CA -0.442 53.717 54.000 0.265 0.000 0.801 269 D CB 1.464 42.309 40.800 0.076 0.000 1.556 269 D HN 0.688 nan 8.370 nan 0.000 0.462 270 M N 0.715 120.338 119.600 0.039 0.000 2.364 270 M HA 0.665 5.145 4.480 -0.000 0.000 0.334 270 M C -0.800 175.363 176.300 -0.228 0.000 1.107 270 M CA -0.499 54.686 55.300 -0.191 0.000 0.988 270 M CB 1.906 34.352 32.600 -0.256 0.000 1.673 270 M HN 0.116 nan 8.290 nan 0.000 0.441 271 T N 1.188 115.547 114.554 -0.325 0.000 2.934 271 T HA 0.584 4.934 4.350 -0.000 0.000 0.283 271 T C 0.104 174.693 174.700 -0.186 0.000 1.005 271 T CA -0.293 61.627 62.100 -0.300 0.000 1.041 271 T CB 1.372 69.989 68.868 -0.418 0.000 1.042 271 T HN 0.980 nan 8.240 nan 0.000 0.505 277 T N 1.144 115.675 114.554 -0.038 0.000 3.578 277 T HA 0.484 4.834 4.350 -0.000 0.000 0.343 277 T C -2.102 172.555 174.700 -0.072 0.000 1.126 277 T CA -0.088 61.970 62.100 -0.071 0.000 1.092 277 T CB 1.051 69.869 68.868 -0.084 0.000 1.160 277 T HN 0.281 nan 8.240 nan 0.000 0.469 278 Q N 3.723 123.466 119.800 -0.094 0.000 2.271 278 Q HA 0.585 4.925 4.340 -0.000 0.000 0.258 278 Q C -0.690 175.226 176.000 -0.140 0.000 0.936 278 Q CA -0.814 54.970 55.803 -0.032 0.000 0.909 278 Q CB 2.320 31.106 28.738 0.079 0.000 1.253 278 Q HN 0.604 nan 8.270 nan 0.000 0.440 279 L N 2.239 123.402 121.223 -0.099 0.000 2.287 279 L HA 0.491 4.831 4.340 -0.000 0.000 0.287 279 L C -1.040 175.993 176.870 0.272 0.000 1.022 279 L CA -0.713 53.875 54.840 -0.421 0.000 0.814 279 L CB 0.720 42.089 42.059 -1.151 0.000 1.217 279 L HN 0.441 nan 8.230 nan 0.000 0.420 280 W N 4.342 125.693 121.300 0.086 0.000 2.666 280 W HA 0.649 5.309 4.660 -0.000 0.000 0.334 280 W C -0.847 176.026 176.519 0.590 0.000 1.051 280 W CA -1.013 56.536 57.345 0.341 0.000 1.224 280 W CB 1.686 31.263 29.460 0.195 0.000 1.405 280 W HN 0.156 nan 8.180 nan 0.000 0.513 281 L N 4.361 126.036 121.223 0.754 0.000 2.376 281 L HA 0.639 4.979 4.340 -0.000 0.000 0.275 281 L C -1.126 175.941 176.870 0.327 0.000 0.987 281 L CA -0.416 54.782 54.840 0.598 0.000 0.828 281 L CB 1.011 43.491 42.059 0.702 0.000 1.249 281 L HN 0.292 nan 8.230 nan 0.000 0.409 282 I N 4.240 124.910 120.570 0.167 0.000 2.404 282 I HA 0.654 4.824 4.170 -0.000 0.000 0.293 282 I C 0.160 176.193 176.117 -0.141 0.000 0.992 282 I CA -0.138 61.166 61.300 0.006 0.000 1.149 282 I CB 2.031 40.015 38.000 -0.026 0.000 1.315 282 I HN 0.714 nan 8.210 nan 0.000 0.446 283 T N 0.581 115.095 114.554 -0.068 0.000 2.838 283 T HA 0.421 4.771 4.350 -0.000 0.000 0.292 283 T C -0.440 174.250 174.700 -0.017 0.000 1.113 283 T CA -0.784 61.278 62.100 -0.063 0.000 1.008 283 T CB 1.058 69.953 68.868 0.046 0.000 1.259 283 T HN 0.565 nan 8.240 nan 0.000 0.520 284 H N -0.065 118.948 119.070 -0.095 0.000 3.016 284 H HA 0.258 4.814 4.556 -0.000 0.000 0.345 284 H C -1.053 174.191 175.328 -0.140 0.000 1.066 284 H CA 0.705 56.673 56.048 -0.134 0.000 1.390 284 H CB 0.173 29.817 29.762 -0.197 0.000 1.344 284 H HN 0.624 nan 8.280 nan 0.000 0.605 285 Y N 5.023 124.945 120.300 -0.631 0.000 2.328 285 Y HA 0.235 4.785 4.550 -0.000 0.000 0.337 285 Y C -0.757 174.862 175.900 -0.470 0.000 1.008 285 Y CA -0.697 57.162 58.100 -0.401 0.000 1.129 285 Y CB 0.460 38.745 38.460 -0.292 0.000 1.185 285 Y HN 0.667 nan 8.280 nan 0.000 0.476 286 H N 6.718 125.493 119.070 -0.492 0.000 2.661 286 H HA 0.114 4.670 4.556 -0.000 0.000 0.290 286 H C 0.753 175.680 175.328 -0.669 0.000 1.082 286 H CA -0.033 55.781 56.048 -0.390 0.000 1.234 286 H CB 1.086 30.756 29.762 -0.154 0.000 1.387 286 H HN 0.902 nan 8.280 nan 0.000 0.476 287 E N 2.702 122.628 120.200 -0.457 0.000 2.338 287 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 287 E C 0.909 177.432 176.600 -0.128 0.000 1.007 287 E CA 0.641 56.841 56.400 -0.332 0.000 0.849 287 E CB 0.205 29.907 29.700 0.003 0.000 0.774 287 E HN 0.377 nan 8.360 nan 0.000 0.506 288 M N 0.895 120.446 119.600 -0.082 0.000 2.394 288 M HA 0.118 4.598 4.480 -0.000 0.000 0.264 288 M C 1.337 177.621 176.300 -0.026 0.000 1.073 288 M CA 1.230 56.512 55.300 -0.031 0.000 1.111 288 M CB -0.666 31.887 32.600 -0.079 0.000 1.401 288 M HN 0.348 nan 8.290 nan 0.000 0.448 289 G N 0.964 109.721 108.800 -0.073 0.000 2.615 289 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 289 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 289 G C -0.146 174.740 174.900 -0.023 0.000 1.339 289 G CA -0.103 44.974 45.100 -0.038 0.000 0.884 289 G HN 0.604 nan 8.290 nan 0.000 0.559 290 S N -0.652 115.064 115.700 0.027 0.000 2.592 290 S HA 0.498 4.968 4.470 -0.000 0.000 0.271 290 S C 1.519 176.164 174.600 0.076 0.000 1.326 290 S CA 0.358 58.587 58.200 0.048 0.000 1.024 290 S CB 1.650 64.909 63.200 0.098 0.000 0.921 290 S HN 1.942 nan 8.310 nan 0.000 0.527 291 L N 2.182 123.446 121.223 0.067 0.000 2.042 291 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 291 L C 2.104 179.049 176.870 0.125 0.000 1.076 291 L CA 1.936 56.837 54.840 0.103 0.000 0.749 291 L CB -1.389 40.725 42.059 0.091 0.000 0.893 291 L HN 0.923 nan 8.230 nan 0.000 0.432 292 Y N 0.602 120.904 120.300 0.003 0.000 2.081 292 Y HA -0.335 4.215 4.550 -0.000 0.000 0.280 292 Y C 2.291 178.067 175.900 -0.206 0.000 1.163 292 Y CA 2.397 60.441 58.100 -0.094 0.000 1.135 292 Y CB -0.420 38.031 38.460 -0.014 0.000 0.970 292 Y HN 0.347 nan 8.280 nan 0.000 0.498 293 D N -1.293 119.084 120.400 -0.038 0.000 2.149 293 D HA -0.204 4.436 4.640 -0.000 0.000 0.201 293 D C 1.952 178.182 176.300 -0.117 0.000 0.972 293 D CA 1.374 55.296 54.000 -0.130 0.000 0.835 293 D CB -0.735 40.081 40.800 0.025 0.000 0.966 293 D HN 0.465 nan 8.370 nan 0.000 0.476 294 Y N 1.590 121.806 120.300 -0.140 0.000 2.165 294 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 294 Y C 2.206 178.019 175.900 -0.146 0.000 1.155 294 Y CA 1.263 59.295 58.100 -0.113 0.000 1.164 294 Y CB -0.345 38.073 38.460 -0.070 0.000 0.978 294 Y HN -0.093 nan 8.280 nan 0.000 0.513 295 L N -0.327 120.814 121.223 -0.136 0.000 2.291 295 L HA -0.191 4.149 4.340 -0.000 0.000 0.214 295 L C 2.175 178.884 176.870 -0.268 0.000 1.120 295 L CA 1.066 55.797 54.840 -0.183 0.000 0.799 295 L CB -0.403 41.609 42.059 -0.078 0.000 0.925 295 L HN 0.305 nan 8.230 nan 0.000 0.446 296 Q N -0.375 119.186 119.800 -0.400 0.000 2.331 296 Q HA -0.000 4.340 4.340 -0.000 0.000 0.203 296 Q C 1.868 177.737 176.000 -0.217 0.000 0.944 296 Q CA 0.794 56.402 55.803 -0.324 0.000 0.892 296 Q CB 0.287 28.768 28.738 -0.429 0.000 0.983 296 Q HN 0.548 nan 8.270 nan 0.000 0.482 297 L N -0.808 120.269 121.223 -0.245 0.000 2.616 297 L HA 0.243 4.583 4.340 -0.000 0.000 0.229 297 L C 0.726 177.446 176.870 -0.250 0.000 1.110 297 L CA 0.156 54.870 54.840 -0.210 0.000 0.884 297 L CB 0.845 42.795 42.059 -0.182 0.000 1.115 297 L HN -0.054 nan 8.230 nan 0.000 0.481 298 T N -0.510 113.852 114.554 -0.321 0.000 2.853 298 T HA 0.401 4.751 4.350 -0.000 0.000 0.311 298 T C -0.513 174.040 174.700 -0.244 0.000 1.307 298 T CA -0.348 61.563 62.100 -0.314 0.000 1.019 298 T CB 1.938 70.513 68.868 -0.489 0.000 1.264 298 T HN 0.148 nan 8.240 nan 0.000 0.497 299 T N 1.299 115.749 114.554 -0.172 0.000 2.936 299 T HA 0.837 5.187 4.350 -0.000 0.000 0.282 299 T C -0.413 174.224 174.700 -0.105 0.000 1.003 299 T CA -0.783 61.244 62.100 -0.121 0.000 1.005 299 T CB 0.731 69.545 68.868 -0.090 0.000 1.097 299 T HN 0.519 nan 8.240 nan 0.000 0.532 300 L N 1.363 122.541 121.223 -0.075 0.000 2.354 300 L HA 0.591 4.931 4.340 -0.000 0.000 0.264 300 L C -0.370 176.467 176.870 -0.055 0.000 1.008 300 L CA -1.277 53.534 54.840 -0.048 0.000 0.819 300 L CB 2.058 44.100 42.059 -0.029 0.000 1.339 300 L HN 0.874 nan 8.230 nan 0.000 0.420 301 D N -1.046 119.329 120.400 -0.042 0.000 2.549 301 D HA 0.221 4.861 4.640 -0.000 0.000 0.270 301 D C 0.664 176.930 176.300 -0.057 0.000 1.181 301 D CA -0.525 53.446 54.000 -0.049 0.000 1.070 301 D CB 0.762 41.541 40.800 -0.036 0.000 1.154 301 D HN 0.430 nan 8.370 nan 0.000 0.602 302 T N -0.284 114.233 114.554 -0.060 0.000 2.635 302 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 302 T C 1.875 176.543 174.700 -0.054 0.000 1.040 302 T CA 1.838 63.896 62.100 -0.069 0.000 1.156 302 T CB -0.349 68.483 68.868 -0.061 0.000 0.863 302 T HN 0.310 nan 8.240 nan 0.000 0.430 303 V N 1.969 121.860 119.914 -0.038 0.000 2.407 303 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 303 V C 2.752 178.833 176.094 -0.023 0.000 1.055 303 V CA 2.059 64.342 62.300 -0.028 0.000 1.049 303 V CB -0.795 31.016 31.823 -0.021 0.000 0.662 303 V HN 0.670 nan 8.190 nan 0.000 0.455 304 S N -1.513 114.177 115.700 -0.016 0.000 2.446 304 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 304 S C 2.033 176.633 174.600 0.000 0.000 1.016 304 S CA 1.052 59.254 58.200 0.003 0.000 0.943 304 S CB -0.853 62.365 63.200 0.030 0.000 0.786 304 S HN 0.591 nan 8.310 nan 0.000 0.508 305 C N 1.813 121.099 119.300 -0.024 0.000 2.436 305 C HA 0.132 4.592 4.460 -0.000 0.000 0.277 305 C C 2.588 177.551 174.990 -0.045 0.000 1.241 305 C CA 0.743 59.735 59.018 -0.044 0.000 1.721 305 C CB -1.659 26.024 27.740 -0.095 0.000 2.043 305 C HN 0.677 nan 8.230 nan 0.000 0.472 306 L N 0.674 121.867 121.223 -0.051 0.000 2.046 306 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 306 L C 2.925 179.783 176.870 -0.019 0.000 1.077 306 L CA 2.015 56.831 54.840 -0.041 0.000 0.747 306 L CB -0.836 41.197 42.059 -0.042 0.000 0.896 306 L HN 0.450 nan 8.230 nan 0.000 0.432 307 R N 0.923 121.412 120.500 -0.018 0.000 2.081 307 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 307 R C 2.265 178.558 176.300 -0.013 0.000 1.131 307 R CA 1.554 57.645 56.100 -0.015 0.000 0.960 307 R CB -0.323 29.965 30.300 -0.019 0.000 0.856 307 R HN 0.245 nan 8.270 nan 0.000 0.436 308 I N 0.932 121.496 120.570 -0.010 0.000 2.127 308 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 308 I C 2.396 178.532 176.117 0.031 0.000 1.075 308 I CA 1.802 63.100 61.300 -0.004 0.000 1.334 308 I CB -0.273 37.733 38.000 0.012 0.000 1.040 308 I HN 0.234 nan 8.210 nan 0.000 0.405 309 V N -1.447 118.495 119.914 0.046 0.000 2.591 309 V HA -0.141 3.978 4.120 -0.000 0.000 0.249 309 V C 2.343 178.526 176.094 0.147 0.000 1.053 309 V CA 0.976 63.345 62.300 0.116 0.000 1.068 309 V CB -0.775 31.078 31.823 0.050 0.000 0.689 309 V HN 0.329 nan 8.190 nan 0.000 0.462 310 L N 2.758 124.024 121.223 0.072 0.000 2.012 310 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 310 L C 2.826 179.721 176.870 0.042 0.000 1.073 310 L CA 2.681 57.557 54.840 0.061 0.000 0.748 310 L CB -1.061 41.014 42.059 0.027 0.000 0.891 310 L HN 0.660 nan 8.230 nan 0.000 0.431 311 S N -1.037 114.675 115.700 0.020 0.000 2.399 311 S HA -0.174 4.296 4.470 -0.000 0.000 0.231 311 S C 2.074 176.661 174.600 -0.022 0.000 1.022 311 S CA 1.523 59.724 58.200 0.002 0.000 0.983 311 S CB -0.982 62.206 63.200 -0.021 0.000 0.803 311 S HN 0.528 nan 8.310 nan 0.000 0.480 312 I N 2.090 122.645 120.570 -0.025 0.000 2.286 312 I HA -0.064 4.105 4.170 -0.000 0.000 0.245 312 I C 3.082 179.017 176.117 -0.303 0.000 1.104 312 I CA 0.969 62.196 61.300 -0.121 0.000 1.397 312 I CB -0.677 37.312 38.000 -0.019 0.000 1.072 312 I HN 0.412 nan 8.210 nan 0.000 0.417 313 A N -0.061 122.645 122.820 -0.191 0.000 1.908 313 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 313 A C 2.502 179.986 177.584 -0.166 0.000 1.181 313 A CA 2.334 54.236 52.037 -0.226 0.000 0.627 313 A CB -0.831 18.239 19.000 0.117 0.000 0.818 313 A HN 0.397 nan 8.150 nan 0.000 0.445 314 S N -0.703 114.955 115.700 -0.070 0.000 2.356 314 S HA -0.023 4.447 4.470 -0.000 0.000 0.223 314 S C 2.081 176.605 174.600 -0.127 0.000 1.032 314 S CA 1.735 59.920 58.200 -0.025 0.000 1.005 314 S CB -0.757 62.490 63.200 0.078 0.000 0.867 314 S HN 0.701 nan 8.310 nan 0.000 0.449 315 G N 1.403 110.121 108.800 -0.137 0.000 2.440 315 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 315 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 315 G C 1.407 176.154 174.900 -0.255 0.000 1.154 315 G CA 1.173 46.139 45.100 -0.224 0.000 0.767 315 G HN 0.515 nan 8.290 nan 0.000 0.552 316 L N 1.092 122.126 121.223 -0.315 0.000 2.072 316 L HA 0.329 4.669 4.340 -0.000 0.000 0.205 316 L C 3.044 179.656 176.870 -0.430 0.000 1.079 316 L CA 1.897 56.477 54.840 -0.433 0.000 0.752 316 L CB -0.651 41.041 42.059 -0.612 0.000 0.906 316 L HN 0.211 nan 8.230 nan 0.000 0.436 317 A N -1.236 121.420 122.820 -0.272 0.000 1.940 317 A HA -0.324 3.996 4.320 -0.000 0.000 0.219 317 A C 2.263 179.799 177.584 -0.078 0.000 1.176 317 A CA 1.988 53.949 52.037 -0.127 0.000 0.631 317 A CB -1.041 17.932 19.000 -0.045 0.000 0.814 317 A HN 0.727 nan 8.150 nan 0.000 0.446 318 H N -0.505 118.420 119.070 -0.242 0.000 2.395 318 H HA 0.099 4.655 4.556 -0.000 0.000 0.299 318 H C 1.758 176.997 175.328 -0.147 0.000 1.070 318 H CA 1.564 57.466 56.048 -0.244 0.000 1.356 318 H CB -0.184 29.229 29.762 -0.581 0.000 1.401 318 H HN 0.364 nan 8.280 nan 0.000 0.524 319 L N -0.534 120.608 121.223 -0.135 0.000 2.012 319 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 319 L C 2.145 179.052 176.870 0.062 0.000 1.073 319 L CA 1.770 56.572 54.840 -0.064 0.000 0.748 319 L CB -0.515 41.538 42.059 -0.010 0.000 0.891 319 L HN 0.534 nan 8.230 nan 0.000 0.431 320 H N -1.224 117.830 119.070 -0.027 0.000 2.524 320 H HA 0.071 4.627 4.556 -0.000 0.000 0.282 320 H C 0.815 176.163 175.328 0.033 0.000 1.016 320 H CA -0.292 55.789 56.048 0.054 0.000 1.270 320 H CB 0.509 30.302 29.762 0.052 0.000 1.394 320 H HN 0.222 nan 8.280 nan 0.000 0.568 321 I N 1.988 122.587 120.570 0.049 0.000 2.396 321 I HA 0.022 4.192 4.170 -0.000 0.000 0.292 321 I C 0.101 176.152 176.117 -0.110 0.000 0.999 321 I CA -0.451 60.843 61.300 -0.012 0.000 1.310 321 I CB 1.118 39.096 38.000 -0.036 0.000 1.404 321 I HN 0.150 nan 8.210 nan 0.000 0.496 322 E N 7.607 127.737 120.200 -0.117 0.000 2.259 322 E HA 0.426 4.776 4.350 -0.000 0.000 0.281 322 E C -1.314 175.073 176.600 -0.354 0.000 1.027 322 E CA -0.434 55.790 56.400 -0.293 0.000 0.838 322 E CB 1.015 30.508 29.700 -0.345 0.000 1.066 322 E HN 0.529 nan 8.360 nan 0.000 0.401 323 I N 4.931 125.247 120.570 -0.423 0.000 2.498 323 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 323 I C -0.789 175.109 176.117 -0.365 0.000 1.032 323 I CA -0.755 60.383 61.300 -0.271 0.000 1.073 323 I CB 1.110 39.044 38.000 -0.109 0.000 1.251 323 I HN 0.518 nan 8.210 nan 0.000 0.426 324 F N 2.983 122.926 119.950 -0.012 0.000 2.411 324 F HA 0.841 5.368 4.527 -0.000 0.000 0.324 324 F C 1.052 176.848 175.800 -0.005 0.000 1.086 324 F CA -0.032 57.959 58.000 -0.015 0.000 1.028 324 F CB 1.381 40.373 39.000 -0.014 0.000 1.284 324 F HN 0.608 nan 8.300 nan 0.000 0.501 325 G N -0.034 108.890 108.800 0.207 0.000 2.566 325 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.599 325 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.599 325 G C 0.534 175.474 174.900 0.066 0.000 1.292 325 G CA -0.286 44.882 45.100 0.114 0.000 0.922 325 G HN 1.096 nan 8.290 nan 0.000 0.514 326 T N -2.475 112.109 114.554 0.050 0.000 2.962 326 T HA -0.032 4.318 4.350 -0.000 0.000 0.270 326 T C 1.603 176.322 174.700 0.032 0.000 1.088 326 T CA 2.229 64.351 62.100 0.036 0.000 1.127 326 T CB -0.055 68.832 68.868 0.031 0.000 0.883 326 T HN 0.572 nan 8.240 nan 0.000 0.493 327 Q N 1.055 120.876 119.800 0.036 0.000 2.246 327 Q HA 0.343 4.683 4.340 -0.000 0.000 0.202 327 Q C 1.055 177.072 176.000 0.029 0.000 0.883 327 Q CA 0.058 55.881 55.803 0.034 0.000 0.952 327 Q CB 0.621 29.383 28.738 0.039 0.000 1.078 327 Q HN 0.686 nan 8.270 nan 0.000 0.493 328 G N 1.568 110.374 108.800 0.009 0.000 2.568 328 G HA2 0.526 4.486 3.960 -0.000 0.000 0.293 328 G HA3 0.526 4.486 3.960 -0.000 0.000 0.293 328 G C -0.530 174.328 174.900 -0.070 0.000 1.347 328 G CA -0.492 44.589 45.100 -0.031 0.000 1.039 328 G HN 0.136 nan 8.290 nan 0.000 0.523 329 K N -0.667 119.646 120.400 -0.145 0.000 2.551 329 K HA 0.541 4.861 4.320 -0.000 0.000 0.269 329 K C -3.161 173.287 176.600 -0.253 0.000 0.949 329 K CA -1.674 54.513 56.287 -0.167 0.000 0.849 329 K CB 2.724 35.137 32.500 -0.146 0.000 1.411 329 K HN 0.338 nan 8.250 nan 0.000 0.432 330 P HA 0.092 nan 4.420 nan 0.000 0.276 330 P C -0.530 176.631 177.300 -0.231 0.000 1.261 330 P CA -0.413 62.522 63.100 -0.276 0.000 0.800 330 P CB 0.754 32.303 31.700 -0.251 0.000 1.066 331 A N 1.620 124.295 122.820 -0.241 0.000 2.511 331 A HA 0.339 4.659 4.320 -0.000 0.000 0.242 331 A C 0.322 177.886 177.584 -0.033 0.000 1.069 331 A CA 0.112 52.074 52.037 -0.126 0.000 0.763 331 A CB -0.866 18.035 19.000 -0.165 0.000 1.001 331 A HN 0.447 nan 8.150 nan 0.000 0.498 332 I N 1.596 122.291 120.570 0.208 0.000 2.466 332 I HA 0.516 4.686 4.170 -0.000 0.000 0.289 332 I C 0.374 176.735 176.117 0.405 0.000 1.026 332 I CA -0.355 61.099 61.300 0.256 0.000 1.078 332 I CB 1.975 40.011 38.000 0.059 0.000 1.249 332 I HN 0.708 nan 8.210 nan 0.000 0.429 333 A N 4.397 127.417 122.820 0.334 0.000 2.312 333 A HA 0.400 4.720 4.320 -0.000 0.000 0.326 333 A C 0.371 178.055 177.584 0.167 0.000 1.172 333 A CA -0.373 51.770 52.037 0.177 0.000 0.821 333 A CB 0.761 19.685 19.000 -0.127 0.000 1.166 333 A HN 0.882 nan 8.150 nan 0.000 0.493 334 H N 1.352 120.497 119.070 0.126 0.000 2.344 334 H HA 0.027 4.583 4.556 -0.000 0.000 0.307 334 H C 0.604 175.974 175.328 0.071 0.000 1.057 334 H CA 1.744 57.836 56.048 0.072 0.000 1.373 334 H CB 0.123 29.922 29.762 0.062 0.000 1.421 334 H HN 0.904 nan 8.280 nan 0.000 0.532 335 R N -0.420 120.289 120.500 0.347 0.000 3.922 335 R HA -0.177 4.163 4.340 -0.000 0.000 0.447 335 R C -0.579 175.900 176.300 0.298 0.000 1.035 335 R CA 1.148 57.411 56.100 0.272 0.000 1.289 335 R CB -1.533 28.868 30.300 0.168 0.000 1.906 335 R HN 0.317 nan 8.270 nan 0.000 0.540 336 D N -0.043 120.633 120.400 0.460 0.000 3.118 336 D HA 0.141 4.781 4.640 -0.000 0.000 0.352 336 D C -1.067 175.275 176.300 0.071 0.000 1.498 336 D CA -0.439 53.724 54.000 0.271 0.000 0.759 336 D CB 0.353 41.301 40.800 0.247 0.000 1.251 336 D HN 0.016 nan 8.370 nan 0.000 0.504 337 L N 2.232 123.379 121.223 -0.126 0.000 2.462 337 L HA 0.325 4.665 4.340 -0.000 0.000 0.272 337 L C 0.125 176.812 176.870 -0.306 0.000 1.166 337 L CA 0.924 55.554 54.840 -0.349 0.000 0.880 337 L CB -0.047 41.872 42.059 -0.234 0.000 1.142 337 L HN 0.257 nan 8.230 nan 0.000 0.473 338 K N 0.650 120.826 120.400 -0.374 0.000 2.642 338 K HA 0.319 4.638 4.320 -0.000 0.000 0.290 338 K C 0.286 176.762 176.600 -0.206 0.000 1.006 338 K CA -0.137 55.759 56.287 -0.651 0.000 0.869 338 K CB 0.589 32.458 32.500 -1.052 0.000 1.499 338 K HN 0.261 nan 8.250 nan 0.000 0.403 339 S N 0.108 115.803 115.700 -0.009 0.000 2.423 339 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 339 S C 1.350 176.023 174.600 0.122 0.000 1.014 339 S CA 0.807 59.106 58.200 0.165 0.000 0.965 339 S CB -0.348 63.081 63.200 0.382 0.000 0.785 339 S HN 0.613 nan 8.310 nan 0.000 0.495 340 K N 1.223 121.638 120.400 0.026 0.000 2.283 340 K HA 0.111 4.431 4.320 -0.000 0.000 0.202 340 K C 0.470 177.063 176.600 -0.011 0.000 1.048 340 K CA 0.849 57.124 56.287 -0.020 0.000 0.948 340 K CB -0.125 32.291 32.500 -0.140 0.000 0.742 340 K HN 0.280 nan 8.250 nan 0.000 0.458 341 N N 0.411 119.093 118.700 -0.031 0.000 2.321 341 N HA 0.193 4.933 4.740 -0.000 0.000 0.242 341 N C -0.850 174.655 175.510 -0.008 0.000 1.141 341 N CA 0.196 53.240 53.050 -0.010 0.000 0.864 341 N CB 0.552 39.043 38.487 0.007 0.000 1.100 341 N HN 0.058 nan 8.380 nan 0.000 0.510 342 I N 0.860 121.426 120.570 -0.007 0.000 2.465 342 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 342 I C -0.465 175.633 176.117 -0.032 0.000 1.014 342 I CA -0.669 60.619 61.300 -0.020 0.000 1.093 342 I CB 2.097 40.092 38.000 -0.010 0.000 1.267 342 I HN -0.299 nan 8.210 nan 0.000 0.431 343 L N 5.913 127.085 121.223 -0.085 0.000 2.334 343 L HA 0.632 4.972 4.340 -0.000 0.000 0.272 343 L C -0.588 176.138 176.870 -0.240 0.000 1.020 343 L CA -1.108 53.647 54.840 -0.141 0.000 0.812 343 L CB 2.055 44.022 42.059 -0.153 0.000 1.264 343 L HN 0.227 nan 8.230 nan 0.000 0.439 344 V N 1.764 121.520 119.914 -0.262 0.000 2.435 344 V HA 0.346 4.466 4.120 -0.000 0.000 0.290 344 V C 0.042 175.950 176.094 -0.310 0.000 1.030 344 V CA -0.909 61.184 62.300 -0.345 0.000 0.881 344 V CB 1.457 32.965 31.823 -0.526 0.000 0.983 344 V HN 0.641 nan 8.190 nan 0.000 0.445 345 K N 2.911 123.140 120.400 -0.286 0.000 2.087 345 K HA 0.414 4.734 4.320 -0.000 0.000 0.255 345 K C 0.645 177.187 176.600 -0.098 0.000 0.988 345 K CA -0.747 55.450 56.287 -0.150 0.000 0.915 345 K CB 1.632 34.049 32.500 -0.138 0.000 1.043 345 K HN 0.420 nan 8.250 nan 0.000 0.457 346 K N 1.192 121.588 120.400 -0.008 0.000 2.103 346 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 346 K C 1.456 178.045 176.600 -0.018 0.000 1.048 346 K CA 1.912 58.197 56.287 -0.003 0.000 0.930 346 K CB -0.109 32.413 32.500 0.036 0.000 0.716 346 K HN 0.551 nan 8.250 nan 0.000 0.444 347 N N -0.340 118.346 118.700 -0.023 0.000 2.571 347 N HA -0.044 4.696 4.740 -0.000 0.000 0.189 347 N C 0.939 176.420 175.510 -0.048 0.000 1.154 347 N CA 1.222 54.255 53.050 -0.028 0.000 0.907 347 N CB 0.260 38.731 38.487 -0.026 0.000 0.977 347 N HN 0.262 nan 8.380 nan 0.000 0.449 348 G N -1.045 107.705 108.800 -0.083 0.000 2.176 348 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.253 348 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.253 348 G C -0.158 174.670 174.900 -0.119 0.000 0.979 348 G CA 0.283 45.319 45.100 -0.108 0.000 0.641 348 G HN 0.524 nan 8.290 nan 0.000 0.530 349 Q N -0.652 119.083 119.800 -0.107 0.000 2.318 349 Q HA 0.599 4.939 4.340 -0.000 0.000 0.222 349 Q C 0.206 176.115 176.000 -0.152 0.000 1.003 349 Q CA -0.008 55.733 55.803 -0.103 0.000 0.936 349 Q CB 1.364 30.054 28.738 -0.080 0.000 1.204 349 Q HN 0.375 nan 8.270 nan 0.000 0.524 350 C N 0.350 119.571 119.300 -0.132 0.000 2.505 350 C HA 0.770 5.230 4.460 -0.000 0.000 0.358 350 C C -0.079 174.824 174.990 -0.146 0.000 1.226 350 C CA -0.776 58.145 59.018 -0.161 0.000 1.900 350 C CB 0.891 28.564 27.740 -0.112 0.000 2.306 350 C HN 0.981 nan 8.230 nan 0.000 0.512 351 C N 0.331 119.530 119.300 -0.169 0.000 2.783 351 C HA 0.759 5.219 4.460 -0.000 0.000 0.312 351 C C -0.787 174.172 174.990 -0.053 0.000 1.182 351 C CA -0.837 58.122 59.018 -0.099 0.000 1.432 351 C CB -0.699 26.974 27.740 -0.113 0.000 1.933 351 C HN 0.809 nan 8.230 nan 0.000 0.473 352 I N 3.079 123.646 120.570 -0.004 0.000 2.474 352 I HA 0.568 4.738 4.170 -0.000 0.000 0.287 352 I C 0.857 177.044 176.117 0.117 0.000 1.048 352 I CA 0.438 61.754 61.300 0.026 0.000 1.383 352 I CB 1.152 39.154 38.000 0.005 0.000 1.412 352 I HN 1.032 nan 8.210 nan 0.000 0.531 353 A N 4.034 126.942 122.820 0.147 0.000 2.387 353 A HA 0.631 4.951 4.320 -0.000 0.000 0.298 353 A C -0.433 177.295 177.584 0.239 0.000 1.165 353 A CA -0.388 51.760 52.037 0.185 0.000 0.814 353 A CB 1.108 20.182 19.000 0.123 0.000 1.357 353 A HN 0.764 nan 8.150 nan 0.000 0.443 354 D N -0.892 119.611 120.400 0.172 0.000 3.585 354 D HA -0.111 4.529 4.640 -0.000 0.000 0.251 354 D C -0.414 175.853 176.300 -0.055 0.000 1.065 354 D CA 0.594 54.657 54.000 0.105 0.000 1.048 354 D CB -1.287 39.562 40.800 0.082 0.000 0.952 354 D HN 0.466 nan 8.370 nan 0.000 0.421 355 L N 1.095 122.264 121.223 -0.091 0.000 2.688 355 L HA 0.312 4.652 4.340 -0.000 0.000 0.234 355 L C 2.440 179.216 176.870 -0.156 0.000 1.192 355 L CA 0.279 54.949 54.840 -0.284 0.000 0.984 355 L CB 0.156 42.028 42.059 -0.311 0.000 1.232 355 L HN 0.385 nan 8.230 nan 0.000 0.465 356 G N 0.160 108.945 108.800 -0.024 0.000 2.498 356 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.219 356 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.219 356 G C 1.313 176.225 174.900 0.021 0.000 1.119 356 G CA 0.388 45.523 45.100 0.058 0.000 0.766 356 G HN 0.385 nan 8.290 nan 0.000 0.552 357 L N 0.360 121.565 121.223 -0.030 0.000 2.808 357 L HA 0.405 4.745 4.340 -0.000 0.000 0.246 357 L C 1.450 178.276 176.870 -0.073 0.000 1.153 357 L CA -0.549 54.279 54.840 -0.019 0.000 0.956 357 L CB 0.316 42.396 42.059 0.035 0.000 1.270 357 L HN 0.191 nan 8.230 nan 0.000 0.528 358 A N 0.936 123.678 122.820 -0.130 0.000 2.445 358 A HA 0.406 4.726 4.320 -0.000 0.000 0.242 358 A C -0.010 177.518 177.584 -0.094 0.000 1.075 358 A CA -0.104 51.857 52.037 -0.126 0.000 0.777 358 A CB 0.359 19.253 19.000 -0.176 0.000 1.013 358 A HN 0.090 nan 8.150 nan 0.000 0.493 359 V N 0.522 120.399 119.914 -0.063 0.000 2.581 359 V HA 0.776 4.896 4.120 -0.000 0.000 0.303 359 V C -0.207 175.950 176.094 0.103 0.000 1.041 359 V CA -0.912 61.367 62.300 -0.035 0.000 0.907 359 V CB 1.364 33.091 31.823 -0.160 0.000 0.994 359 V HN 0.834 nan 8.190 nan 0.000 0.442 360 M N 4.173 123.789 119.600 0.027 0.000 2.364 360 M HA 0.513 4.993 4.480 -0.000 0.000 0.334 360 M C -0.186 176.025 176.300 -0.149 0.000 1.107 360 M CA -0.416 54.852 55.300 -0.054 0.000 0.988 360 M CB 1.632 34.169 32.600 -0.104 0.000 1.673 360 M HN 0.963 nan 8.290 nan 0.000 0.441 376 V N 1.880 121.856 119.914 0.105 0.000 3.182 376 V HA 0.772 4.892 4.120 -0.000 0.000 0.308 376 V C 0.207 176.390 176.094 0.148 0.000 1.240 376 V CA 0.069 62.441 62.300 0.121 0.000 1.063 376 V CB 1.974 33.868 31.823 0.119 0.000 1.076 376 V HN 0.954 nan 8.190 nan 0.000 0.446 377 G N 1.159 110.060 108.800 0.168 0.000 2.760 377 G HA2 0.218 4.178 3.960 -0.000 0.000 0.236 377 G HA3 0.218 4.178 3.960 -0.000 0.000 0.236 377 G C 0.084 175.099 174.900 0.192 0.000 1.243 377 G CA 0.390 45.601 45.100 0.185 0.000 0.850 377 G HN 0.920 nan 8.290 nan 0.000 0.595 378 T N 1.360 116.032 114.554 0.197 0.000 2.867 378 T HA 0.076 4.426 4.350 -0.000 0.000 0.297 378 T C 1.660 176.517 174.700 0.261 0.000 0.989 378 T CA 0.052 62.283 62.100 0.219 0.000 1.159 378 T CB 1.120 70.116 68.868 0.214 0.000 0.928 378 T HN 0.555 nan 8.240 nan 0.000 0.538 379 K N 2.719 123.250 120.400 0.218 0.000 2.057 379 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 379 K C 2.412 179.099 176.600 0.144 0.000 1.049 379 K CA 1.009 57.394 56.287 0.163 0.000 0.931 379 K CB -0.049 32.534 32.500 0.139 0.000 0.714 379 K HN 0.412 nan 8.250 nan 0.000 0.440 380 R N 0.157 120.776 120.500 0.199 0.000 2.170 380 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 380 R C 1.027 177.409 176.300 0.136 0.000 1.145 380 R CA 1.581 57.767 56.100 0.144 0.000 0.984 380 R CB -0.022 30.371 30.300 0.154 0.000 0.869 380 R HN 0.304 nan 8.270 nan 0.000 0.455 381 Y N -0.893 119.551 120.300 0.241 0.000 2.507 381 Y HA 0.246 4.796 4.550 -0.000 0.000 0.254 381 Y C 0.277 176.402 175.900 0.375 0.000 1.171 381 Y CA -0.566 57.739 58.100 0.342 0.000 1.238 381 Y CB 0.458 39.085 38.460 0.278 0.000 1.148 381 Y HN -0.081 nan 8.280 nan 0.000 0.525 382 M N 1.169 120.947 119.600 0.296 0.000 2.238 382 M HA 0.220 4.700 4.480 -0.000 0.000 0.350 382 M C 0.576 176.710 176.300 -0.278 0.000 1.321 382 M CA -0.178 55.160 55.300 0.063 0.000 1.097 382 M CB 0.529 33.100 32.600 -0.047 0.000 1.713 382 M HN 0.217 nan 8.290 nan 0.000 0.455 383 A N 6.062 128.547 122.820 -0.558 0.000 2.386 383 A HA 0.320 4.640 4.320 -0.000 0.000 0.248 383 A C -1.480 175.590 177.584 -0.857 0.000 1.082 383 A CA -1.347 49.907 52.037 -1.305 0.000 0.789 383 A CB -0.330 18.230 19.000 -0.732 0.000 1.025 383 A HN 0.632 nan 8.150 nan 0.000 0.490 384 P HA -0.257 nan 4.420 nan 0.000 0.216 384 P C 1.170 178.255 177.300 -0.358 0.000 1.154 384 P CA 1.881 64.645 63.100 -0.560 0.000 0.865 384 P CB -0.012 31.410 31.700 -0.464 0.000 0.789 385 E N 0.045 120.058 120.200 -0.312 0.000 2.204 385 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 385 E C 1.891 178.398 176.600 -0.155 0.000 0.989 385 E CA 1.146 57.429 56.400 -0.196 0.000 0.824 385 E CB -1.380 28.222 29.700 -0.164 0.000 0.756 385 E HN 0.118 nan 8.360 nan 0.000 0.477 386 V N 1.802 121.610 119.914 -0.177 0.000 2.323 386 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 386 V C 2.702 178.751 176.094 -0.076 0.000 1.041 386 V CA 1.352 63.607 62.300 -0.075 0.000 1.025 386 V CB -0.580 31.216 31.823 -0.045 0.000 0.656 386 V HN 0.147 nan 8.190 nan 0.000 0.451 387 L N 1.211 122.261 121.223 -0.289 0.000 2.046 387 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 387 L C 1.972 178.660 176.870 -0.303 0.000 1.077 387 L CA 1.906 56.412 54.840 -0.557 0.000 0.747 387 L CB -0.659 41.043 42.059 -0.595 0.000 0.896 387 L HN 0.584 nan 8.230 nan 0.000 0.432 388 D N -0.606 119.694 120.400 -0.167 0.000 2.342 388 D HA -0.083 4.557 4.640 -0.000 0.000 0.221 388 D C 0.592 176.892 176.300 -0.001 0.000 1.101 388 D CA 0.155 54.117 54.000 -0.065 0.000 0.837 388 D CB -0.518 40.228 40.800 -0.091 0.000 0.938 388 D HN 0.524 nan 8.370 nan 0.000 0.508 389 E N -1.016 119.205 120.200 0.035 0.000 2.403 389 E HA -0.338 4.012 4.350 -0.000 0.000 0.241 389 E C 0.033 176.632 176.600 -0.002 0.000 1.201 389 E CA 1.218 57.646 56.400 0.046 0.000 0.721 389 E CB -2.807 26.944 29.700 0.086 0.000 1.245 389 E HN 0.458 nan 8.360 nan 0.000 0.392 390 T N -2.016 112.516 114.554 -0.036 0.000 3.086 390 T HA 0.224 4.574 4.350 -0.000 0.000 0.250 390 T C 1.053 175.713 174.700 -0.066 0.000 1.074 390 T CA 0.066 62.139 62.100 -0.045 0.000 0.988 390 T CB -0.011 68.826 68.868 -0.052 0.000 0.988 390 T HN 0.450 nan 8.240 nan 0.000 0.530 391 I N 2.680 123.199 120.570 -0.085 0.000 2.821 391 I HA -0.050 4.120 4.170 -0.000 0.000 0.294 391 I C 0.083 176.125 176.117 -0.125 0.000 1.210 391 I CA 0.060 61.279 61.300 -0.135 0.000 1.430 391 I CB 0.505 38.402 38.000 -0.171 0.000 1.356 391 I HN 0.322 nan 8.210 nan 0.000 0.563 392 Q N 6.863 126.578 119.800 -0.142 0.000 2.489 392 Q HA 0.063 4.403 4.340 -0.000 0.000 0.231 392 Q C 1.209 177.134 176.000 -0.126 0.000 1.273 392 Q CA -0.164 55.577 55.803 -0.103 0.000 0.898 392 Q CB 0.396 29.085 28.738 -0.082 0.000 1.545 392 Q HN 0.811 nan 8.270 nan 0.000 0.538 393 V N -0.643 119.235 119.914 -0.060 0.000 3.305 393 V HA -0.145 3.975 4.120 -0.000 0.000 0.269 393 V C 0.554 176.744 176.094 0.159 0.000 1.157 393 V CA 1.580 63.895 62.300 0.024 0.000 1.157 393 V CB -0.390 31.494 31.823 0.102 0.000 0.772 393 V HN 0.653 nan 8.190 nan 0.000 0.498 394 D N -1.450 119.008 120.400 0.097 0.000 2.538 394 D HA 0.226 4.866 4.640 -0.000 0.000 0.231 394 D C 0.071 176.444 176.300 0.121 0.000 1.229 394 D CA -0.236 53.845 54.000 0.134 0.000 0.828 394 D CB -0.459 40.396 40.800 0.091 0.000 1.035 394 D HN 0.375 nan 8.370 nan 0.000 0.495 395 C N 0.793 120.142 119.300 0.081 0.000 2.293 395 C HA 0.432 4.892 4.460 -0.000 0.000 0.323 395 C C 1.269 176.308 174.990 0.081 0.000 1.240 395 C CA -1.024 58.027 59.018 0.055 0.000 1.497 395 C CB -1.376 26.352 27.740 -0.019 0.000 2.171 395 C HN 0.445 nan 8.230 nan 0.000 0.465 396 F N 3.511 123.451 119.950 -0.018 0.000 2.154 396 F HA -0.113 4.414 4.527 -0.000 0.000 0.301 396 F C 1.720 177.498 175.800 -0.037 0.000 1.087 396 F CA 2.222 60.224 58.000 0.004 0.000 1.274 396 F CB 0.040 38.850 39.000 -0.316 0.000 1.009 396 F HN 0.638 nan 8.300 nan 0.000 0.485 397 D N -0.260 120.044 120.400 -0.159 0.000 2.221 397 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 397 D C 2.462 178.598 176.300 -0.273 0.000 0.982 397 D CA 1.328 55.190 54.000 -0.230 0.000 0.857 397 D CB -0.378 40.365 40.800 -0.094 0.000 0.934 397 D HN 0.279 nan 8.370 nan 0.000 0.475 398 S N -0.132 115.395 115.700 -0.289 0.000 2.374 398 S HA -0.196 4.274 4.470 -0.000 0.000 0.227 398 S C 1.759 176.088 174.600 -0.451 0.000 1.037 398 S CA 0.939 58.912 58.200 -0.378 0.000 1.024 398 S CB -0.368 62.530 63.200 -0.504 0.000 0.861 398 S HN 0.380 nan 8.310 nan 0.000 0.456 399 Y N 1.533 121.648 120.300 -0.308 0.000 2.220 399 Y HA 0.028 4.578 4.550 -0.000 0.000 0.291 399 Y C 2.332 178.043 175.900 -0.314 0.000 1.129 399 Y CA 0.628 58.553 58.100 -0.293 0.000 1.161 399 Y CB -0.394 37.860 38.460 -0.344 0.000 0.997 399 Y HN 0.110 nan 8.280 nan 0.000 0.522 400 K N 0.247 120.384 120.400 -0.438 0.000 2.044 400 K HA -0.234 4.086 4.320 -0.000 0.000 0.210 400 K C 2.094 178.642 176.600 -0.087 0.000 1.049 400 K CA 1.935 57.928 56.287 -0.490 0.000 0.927 400 K CB -0.238 31.834 32.500 -0.713 0.000 0.713 400 K HN 0.262 nan 8.250 nan 0.000 0.443 401 R N 0.188 120.643 120.500 -0.076 0.000 2.148 401 R HA -0.051 4.289 4.340 -0.000 0.000 0.227 401 R C 2.180 178.560 176.300 0.132 0.000 1.103 401 R CA 0.625 56.757 56.100 0.053 0.000 0.983 401 R CB -0.123 30.187 30.300 0.016 0.000 0.874 401 R HN 0.003 nan 8.270 nan 0.000 0.451 402 V N 1.283 121.243 119.914 0.078 0.000 2.358 402 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 402 V C 1.390 177.650 176.094 0.276 0.000 1.047 402 V CA 1.863 64.251 62.300 0.147 0.000 1.035 402 V CB -0.336 31.539 31.823 0.086 0.000 0.658 402 V HN 0.240 nan 8.190 nan 0.000 0.452 403 D N -0.054 120.500 120.400 0.257 0.000 2.178 403 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 403 D C 2.051 178.561 176.300 0.351 0.000 0.980 403 D CA 1.046 55.227 54.000 0.303 0.000 0.842 403 D CB -0.106 40.914 40.800 0.366 0.000 0.948 403 D HN 0.262 nan 8.370 nan 0.000 0.472 404 I N 0.260 121.047 120.570 0.361 0.000 2.233 404 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 404 I C 2.378 178.737 176.117 0.404 0.000 1.093 404 I CA 0.627 62.152 61.300 0.375 0.000 1.380 404 I CB -1.081 37.101 38.000 0.303 0.000 1.067 404 I HN 0.291 nan 8.210 nan 0.000 0.413 405 W N 2.596 124.048 121.300 0.253 0.000 2.302 405 W HA -0.323 4.336 4.660 -0.000 0.000 0.320 405 W C 2.486 179.233 176.519 0.380 0.000 1.241 405 W CA 2.683 60.221 57.345 0.322 0.000 1.264 405 W CB -0.331 29.279 29.460 0.250 0.000 1.154 405 W HN 0.158 nan 8.180 nan 0.000 0.483 406 A N 0.210 123.378 122.820 0.580 0.000 1.902 406 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 406 A C 1.890 179.733 177.584 0.431 0.000 1.181 406 A CA 1.678 54.030 52.037 0.525 0.000 0.623 406 A CB -1.601 17.685 19.000 0.476 0.000 0.818 406 A HN 0.406 nan 8.150 nan 0.000 0.443 407 F N 1.438 121.503 119.950 0.191 0.000 2.171 407 F HA -0.033 4.494 4.527 -0.000 0.000 0.300 407 F C 2.249 178.104 175.800 0.091 0.000 1.090 407 F CA 1.093 59.159 58.000 0.110 0.000 1.293 407 F CB -0.993 38.041 39.000 0.057 0.000 1.013 407 F HN 0.179 nan 8.300 nan 0.000 0.486 408 G N 0.862 109.631 108.800 -0.052 0.000 2.418 408 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 408 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 408 G C 1.884 176.855 174.900 0.118 0.000 1.158 408 G CA 1.009 45.947 45.100 -0.269 0.000 0.771 408 G HN 0.443 nan 8.290 nan 0.000 0.545 409 L N 0.255 121.644 121.223 0.277 0.000 2.042 409 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 409 L C 2.991 180.069 176.870 0.347 0.000 1.076 409 L CA 0.646 55.611 54.840 0.208 0.000 0.749 409 L CB -0.649 41.391 42.059 -0.032 0.000 0.893 409 L HN 0.096 nan 8.230 nan 0.000 0.432 410 V N 0.072 120.206 119.914 0.367 0.000 2.343 410 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 410 V C 2.471 178.706 176.094 0.236 0.000 1.051 410 V CA 1.538 64.057 62.300 0.366 0.000 1.036 410 V CB -0.398 31.646 31.823 0.369 0.000 0.654 410 V HN 0.343 nan 8.190 nan 0.000 0.451 411 L N -1.380 119.882 121.223 0.065 0.000 2.043 411 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 411 L C 2.329 179.240 176.870 0.068 0.000 1.075 411 L CA 2.521 57.328 54.840 -0.055 0.000 0.752 411 L CB -0.549 41.332 42.059 -0.296 0.000 0.891 411 L HN 0.577 nan 8.230 nan 0.000 0.432 412 W N 1.275 122.590 121.300 0.025 0.000 2.355 412 W HA -0.197 4.463 4.660 -0.000 0.000 0.309 412 W C 2.440 179.039 176.519 0.133 0.000 1.206 412 W CA 1.642 59.084 57.345 0.161 0.000 1.284 412 W CB -0.087 29.523 29.460 0.250 0.000 1.145 412 W HN 0.070 nan 8.180 nan 0.000 0.502 413 E N -0.259 120.164 120.200 0.372 0.000 2.097 413 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 413 E C 2.038 178.665 176.600 0.046 0.000 1.000 413 E CA 2.055 58.553 56.400 0.163 0.000 0.804 413 E CB -0.507 29.434 29.700 0.401 0.000 0.740 413 E HN 0.220 nan 8.360 nan 0.000 0.454 414 V N 0.777 120.733 119.914 0.070 0.000 2.488 414 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 414 V C 2.187 178.214 176.094 -0.111 0.000 1.046 414 V CA 1.568 63.879 62.300 0.019 0.000 1.053 414 V CB -0.380 31.467 31.823 0.040 0.000 0.679 414 V HN 0.293 nan 8.190 nan 0.000 0.458 415 A N 0.017 122.706 122.820 -0.220 0.000 1.929 415 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 415 A C 2.313 179.664 177.584 -0.388 0.000 1.176 415 A CA 1.324 53.082 52.037 -0.465 0.000 0.628 415 A CB -0.468 18.034 19.000 -0.831 0.000 0.816 415 A HN 0.468 nan 8.150 nan 0.000 0.444 416 R N -0.647 119.746 120.500 -0.178 0.000 2.154 416 R HA -0.140 4.200 4.340 -0.000 0.000 0.248 416 R C 1.454 177.696 176.300 -0.098 0.000 1.155 416 R CA 1.487 57.534 56.100 -0.088 0.000 0.979 416 R CB -0.198 29.865 30.300 -0.396 0.000 0.869 416 R HN 0.293 nan 8.270 nan 0.000 0.452 417 R N -0.096 120.335 120.500 -0.115 0.000 2.317 417 R HA 0.159 4.499 4.340 -0.000 0.000 0.208 417 R C 0.606 176.848 176.300 -0.098 0.000 0.914 417 R CA 0.023 56.072 56.100 -0.084 0.000 1.060 417 R CB 0.002 30.274 30.300 -0.046 0.000 1.015 417 R HN 0.255 nan 8.270 nan 0.000 0.498 418 M N 1.664 121.179 119.600 -0.141 0.000 2.146 418 M HA 0.149 4.629 4.480 -0.000 0.000 0.357 418 M C -0.568 175.661 176.300 -0.118 0.000 1.261 418 M CA -0.313 54.900 55.300 -0.145 0.000 1.106 418 M CB 1.057 33.529 32.600 -0.215 0.000 1.612 418 M HN -0.276 nan 8.290 nan 0.000 0.470 419 V N 4.827 124.689 119.914 -0.086 0.000 2.637 419 V HA 0.291 4.411 4.120 -0.000 0.000 0.296 419 V C 0.189 176.247 176.094 -0.060 0.000 1.046 419 V CA -0.164 62.099 62.300 -0.061 0.000 1.066 419 V CB 0.871 32.664 31.823 -0.050 0.000 0.968 419 V HN 0.941 nan 8.190 nan 0.000 0.483 420 S N 3.732 119.409 115.700 -0.038 0.000 2.614 420 S HA 0.445 4.915 4.470 -0.000 0.000 0.288 420 S C -0.092 174.503 174.600 -0.009 0.000 1.137 420 S CA -0.826 57.358 58.200 -0.027 0.000 0.992 420 S CB 1.296 64.480 63.200 -0.027 0.000 1.026 420 S HN 0.781 nan 8.310 nan 0.000 0.486 421 N N 1.830 120.524 118.700 -0.010 0.000 2.716 421 N HA -0.217 4.523 4.740 -0.000 0.000 0.250 421 N C 1.089 176.594 175.510 -0.008 0.000 1.033 421 N CA 1.501 54.548 53.050 -0.005 0.000 0.727 421 N CB -1.564 36.925 38.487 0.003 0.000 0.950 421 N HN 1.894 nan 8.380 nan 0.000 0.541 422 G N -1.310 107.482 108.800 -0.014 0.000 2.184 422 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.264 422 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.264 422 G C 0.158 175.047 174.900 -0.017 0.000 0.975 422 G CA 0.639 45.729 45.100 -0.017 0.000 0.642 422 G HN 0.531 nan 8.290 nan 0.000 0.536 423 I N 0.013 120.576 120.570 -0.012 0.000 2.437 423 I HA 0.747 4.917 4.170 -0.000 0.000 0.298 423 I C -0.000 176.111 176.117 -0.010 0.000 0.984 423 I CA -1.157 60.138 61.300 -0.009 0.000 1.214 423 I CB 2.032 40.034 38.000 0.003 0.000 1.365 423 I HN 0.005 nan 8.210 nan 0.000 0.469 424 V N 4.853 124.756 119.914 -0.018 0.000 3.077 424 V HA 0.345 4.465 4.120 -0.000 0.000 0.299 424 V C -1.042 175.027 176.094 -0.041 0.000 1.276 424 V CA -0.469 61.816 62.300 -0.024 0.000 0.993 424 V CB 2.562 34.358 31.823 -0.044 0.000 1.076 424 V HN 0.741 nan 8.190 nan 0.000 0.434 425 E N 2.777 122.946 120.200 -0.053 0.000 2.349 425 E HA 0.382 4.732 4.350 -0.000 0.000 0.265 425 E C -0.738 175.784 176.600 -0.130 0.000 1.064 425 E CA -0.346 55.987 56.400 -0.110 0.000 0.886 425 E CB 0.541 30.140 29.700 -0.170 0.000 1.036 425 E HN 0.635 nan 8.360 nan 0.000 0.413 426 D N 0.874 121.185 120.400 -0.148 0.000 2.382 426 D HA -0.062 4.578 4.640 -0.000 0.000 0.240 426 D C -0.429 175.757 176.300 -0.190 0.000 1.146 426 D CA 0.018 53.938 54.000 -0.134 0.000 0.897 426 D CB 0.218 40.940 40.800 -0.131 0.000 1.197 426 D HN 0.360 nan 8.370 nan 0.000 0.432 427 Y N 1.948 122.137 120.300 -0.184 0.000 2.650 427 Y HA 0.029 4.579 4.550 -0.000 0.000 0.331 427 Y C -0.167 175.614 175.900 -0.198 0.000 1.165 427 Y CA 0.521 58.508 58.100 -0.187 0.000 1.473 427 Y CB 0.240 38.593 38.460 -0.180 0.000 1.224 427 Y HN -0.027 nan 8.280 nan 0.000 0.533 428 K N 8.116 127.799 120.400 -1.195 0.000 2.435 428 K HA 0.446 4.766 4.320 -0.000 0.000 0.251 428 K C -2.919 173.210 176.600 -0.786 0.000 0.954 428 K CA -2.063 53.682 56.287 -0.903 0.000 0.820 428 K CB 1.865 33.842 32.500 -0.872 0.000 1.292 428 K HN 0.391 nan 8.250 nan 0.000 0.436 429 P HA 0.282 nan 4.420 nan 0.000 0.276 429 P C -2.628 174.804 177.300 0.221 0.000 1.244 429 P CA -1.761 61.457 63.100 0.196 0.000 0.801 429 P CB -0.472 31.439 31.700 0.353 0.000 1.006 430 P HA 0.033 nan 4.420 nan 0.000 0.266 430 P C -0.296 176.813 177.300 -0.318 0.000 1.195 430 P CA 0.420 63.191 63.100 -0.547 0.000 0.768 430 P CB -0.352 30.914 31.700 -0.724 0.000 0.838 431 F N -0.352 119.366 119.950 -0.387 0.000 3.034 431 F HA -0.260 4.266 4.527 -0.000 0.000 0.286 431 F C 1.329 177.008 175.800 -0.201 0.000 0.804 431 F CA 0.837 58.648 58.000 -0.315 0.000 1.161 431 F CB -3.095 35.739 39.000 -0.277 0.000 1.317 431 F HN 0.452 nan 8.300 nan 0.000 0.453 432 Y N 0.613 120.912 120.300 -0.002 0.000 2.315 432 Y HA -0.128 4.422 4.550 -0.000 0.000 0.288 432 Y C 1.904 177.828 175.900 0.040 0.000 1.154 432 Y CA 1.506 59.633 58.100 0.045 0.000 1.229 432 Y CB -0.547 37.945 38.460 0.053 0.000 0.980 432 Y HN 0.317 nan 8.280 nan 0.000 0.540 433 D N 0.710 120.568 120.400 -0.903 0.000 2.350 433 D HA -0.053 4.587 4.640 -0.000 0.000 0.213 433 D C 1.342 177.481 176.300 -0.268 0.000 1.031 433 D CA 1.083 54.706 54.000 -0.628 0.000 0.861 433 D CB -0.339 39.944 40.800 -0.861 0.000 0.926 433 D HN 0.497 nan 8.370 nan 0.000 0.520 434 V N -2.248 117.553 119.914 -0.188 0.000 3.451 434 V HA 0.327 4.447 4.120 -0.000 0.000 0.288 434 V C 0.377 176.426 176.094 -0.074 0.000 1.502 434 V CA 0.116 62.352 62.300 -0.107 0.000 1.026 434 V CB 0.198 31.963 31.823 -0.096 0.000 0.840 434 V HN 0.095 nan 8.190 nan 0.000 0.437 435 V N -2.232 117.655 119.914 -0.044 0.000 2.876 435 V HA 0.835 4.955 4.120 -0.000 0.000 0.312 435 V C -2.713 173.391 176.094 0.017 0.000 1.085 435 V CA -2.058 60.227 62.300 -0.026 0.000 0.945 435 V CB 1.650 33.452 31.823 -0.036 0.000 1.017 435 V HN 0.124 nan 8.190 nan 0.000 0.428 436 P HA 0.281 nan 4.420 nan 0.000 0.275 436 P C -0.529 176.812 177.300 0.069 0.000 1.266 436 P CA -0.276 62.851 63.100 0.045 0.000 0.793 436 P CB 0.322 32.042 31.700 0.034 0.000 1.074 437 N N 0.316 119.066 118.700 0.083 0.000 2.454 437 N HA 0.047 4.787 4.740 -0.000 0.000 0.254 437 N C 0.008 175.569 175.510 0.084 0.000 1.228 437 N CA 0.622 53.731 53.050 0.099 0.000 0.900 437 N CB -0.280 38.269 38.487 0.104 0.000 1.089 437 N HN 0.482 nan 8.380 nan 0.000 0.449 438 D N -0.032 120.425 120.400 0.095 0.000 2.705 438 D HA -0.117 4.523 4.640 -0.000 0.000 0.240 438 D C -2.264 174.082 176.300 0.076 0.000 1.137 438 D CA -0.202 53.850 54.000 0.087 0.000 0.677 438 D CB -0.450 40.393 40.800 0.073 0.000 1.049 438 D HN 0.318 nan 8.370 nan 0.000 0.427 439 P HA 0.117 nan 4.420 nan 0.000 0.269 439 P C 0.132 177.466 177.300 0.057 0.000 1.209 439 P CA -0.265 62.863 63.100 0.047 0.000 0.776 439 P CB 0.904 32.619 31.700 0.024 0.000 0.876 440 S N 1.810 117.539 115.700 0.049 0.000 2.614 440 S HA 0.124 4.594 4.470 -0.000 0.000 0.265 440 S C 1.052 175.712 174.600 0.099 0.000 1.303 440 S CA -0.511 57.739 58.200 0.084 0.000 1.000 440 S CB 0.122 63.366 63.200 0.072 0.000 0.935 440 S HN 0.414 nan 8.310 nan 0.000 0.551 441 F N 1.594 121.538 119.950 -0.011 0.000 2.126 441 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 441 F C 2.107 177.880 175.800 -0.045 0.000 1.096 441 F CA 2.134 60.121 58.000 -0.023 0.000 1.255 441 F CB -0.376 38.617 39.000 -0.012 0.000 0.997 441 F HN 0.685 nan 8.300 nan 0.000 0.479 442 E N 0.411 120.699 120.200 0.146 0.000 2.072 442 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 442 E C 1.897 178.462 176.600 -0.058 0.000 0.985 442 E CA 1.470 57.892 56.400 0.037 0.000 0.801 442 E CB -0.558 29.179 29.700 0.062 0.000 0.750 442 E HN 0.397 nan 8.360 nan 0.000 0.452 443 D N -0.159 120.211 120.400 -0.050 0.000 2.116 443 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 443 D C 1.774 177.977 176.300 -0.163 0.000 0.998 443 D CA 1.082 55.031 54.000 -0.085 0.000 0.836 443 D CB -0.122 40.645 40.800 -0.056 0.000 0.951 443 D HN 0.143 nan 8.370 nan 0.000 0.449 444 M N 0.054 119.532 119.600 -0.204 0.000 2.132 444 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 444 M C 2.264 178.346 176.300 -0.364 0.000 1.065 444 M CA 0.972 56.078 55.300 -0.323 0.000 1.122 444 M CB -0.946 31.460 32.600 -0.323 0.000 1.365 444 M HN -0.004 nan 8.290 nan 0.000 0.411 445 R N 0.786 121.077 120.500 -0.348 0.000 2.096 445 R HA -0.208 4.131 4.340 -0.000 0.000 0.235 445 R C 2.189 178.356 176.300 -0.222 0.000 1.127 445 R CA 1.904 57.814 56.100 -0.316 0.000 0.968 445 R CB -0.155 29.969 30.300 -0.293 0.000 0.861 445 R HN 0.086 nan 8.270 nan 0.000 0.440 446 K N 0.006 120.298 120.400 -0.180 0.000 2.057 446 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 446 K C 1.720 178.221 176.600 -0.164 0.000 1.049 446 K CA 1.812 58.014 56.287 -0.141 0.000 0.931 446 K CB -0.332 32.103 32.500 -0.108 0.000 0.714 446 K HN 0.127 nan 8.250 nan 0.000 0.440 447 V N -0.250 119.529 119.914 -0.225 0.000 2.302 447 V HA -0.149 3.971 4.120 -0.000 0.000 0.243 447 V C 2.241 178.174 176.094 -0.267 0.000 1.036 447 V CA 1.574 63.723 62.300 -0.253 0.000 1.020 447 V CB -0.088 31.529 31.823 -0.343 0.000 0.657 447 V HN 0.156 nan 8.190 nan 0.000 0.453 448 V N -1.266 118.435 119.914 -0.355 0.000 2.379 448 V HA -0.199 3.920 4.120 -0.000 0.000 0.245 448 V C 2.278 178.262 176.094 -0.184 0.000 1.044 448 V CA 2.090 64.220 62.300 -0.284 0.000 1.036 448 V CB -0.447 31.152 31.823 -0.373 0.000 0.664 448 V HN 0.620 nan 8.190 nan 0.000 0.453 449 C N -1.335 117.847 119.300 -0.195 0.000 2.469 449 C HA 0.155 4.615 4.460 -0.000 0.000 0.309 449 C C 2.645 177.573 174.990 -0.104 0.000 1.385 449 C CA 0.162 59.091 59.018 -0.149 0.000 1.890 449 C CB 0.019 27.658 27.740 -0.169 0.000 2.245 449 C HN 0.369 nan 8.230 nan 0.000 0.530 450 V N 1.611 121.462 119.914 -0.105 0.000 2.302 450 V HA -0.120 4.000 4.120 -0.000 0.000 0.243 450 V C 1.738 177.793 176.094 -0.063 0.000 1.036 450 V CA 2.140 64.395 62.300 -0.076 0.000 1.020 450 V CB -0.656 31.123 31.823 -0.072 0.000 0.657 450 V HN 0.431 nan 8.190 nan 0.000 0.453 451 D N -0.902 119.453 120.400 -0.075 0.000 2.348 451 D HA 0.016 4.656 4.640 -0.000 0.000 0.211 451 D C 0.951 177.223 176.300 -0.048 0.000 0.998 451 D CA 0.219 54.183 54.000 -0.059 0.000 0.873 451 D CB -0.011 40.747 40.800 -0.070 0.000 0.925 451 D HN 0.397 nan 8.370 nan 0.000 0.524 452 Q N 0.041 119.809 119.800 -0.053 0.000 2.494 452 Q HA -0.194 4.146 4.340 -0.000 0.000 0.272 452 Q C -0.351 175.645 176.000 -0.006 0.000 1.145 452 Q CA 0.598 56.389 55.803 -0.021 0.000 0.943 452 Q CB -2.072 26.667 28.738 0.002 0.000 1.338 452 Q HN 0.531 nan 8.270 nan 0.000 0.492 453 Q N 0.364 120.147 119.800 -0.029 0.000 2.354 453 Q HA 0.438 4.778 4.340 -0.000 0.000 0.244 453 Q C 0.284 176.316 176.000 0.054 0.000 0.969 453 Q CA -0.051 55.751 55.803 -0.003 0.000 0.885 453 Q CB 1.033 29.763 28.738 -0.014 0.000 1.241 453 Q HN 0.077 nan 8.270 nan 0.000 0.461 454 R N 1.192 121.666 120.500 -0.044 0.000 2.771 454 R HA 0.490 4.830 4.340 -0.000 0.000 0.274 454 R C -2.631 173.323 176.300 -0.576 0.000 0.987 454 R CA -2.352 53.549 56.100 -0.333 0.000 0.908 454 R CB 0.657 30.767 30.300 -0.317 0.000 1.213 454 R HN 0.459 nan 8.270 nan 0.000 0.468 455 P HA 0.071 nan 4.420 nan 0.000 0.265 455 P C -0.570 176.443 177.300 -0.479 0.000 1.193 455 P CA 0.021 62.411 63.100 -1.184 0.000 0.765 455 P CB 0.427 30.863 31.700 -2.106 0.000 0.823 456 N N 2.560 121.153 118.700 -0.178 0.000 2.529 456 N HA 0.166 4.906 4.740 -0.000 0.000 0.278 456 N C -0.157 175.407 175.510 0.090 0.000 1.146 456 N CA -0.141 52.904 53.050 -0.008 0.000 0.980 456 N CB 0.445 38.919 38.487 -0.021 0.000 1.124 456 N HN 0.242 nan 8.380 nan 0.000 0.458 457 I N 3.275 123.833 120.570 -0.020 0.000 2.312 457 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 457 I C -1.867 173.933 176.117 -0.529 0.000 1.031 457 I CA -2.140 58.977 61.300 -0.303 0.000 1.293 457 I CB 0.189 38.156 38.000 -0.055 0.000 1.403 457 I HN 0.113 nan 8.210 nan 0.000 0.484 458 P HA 0.117 nan 4.420 nan 0.000 0.265 458 P C 0.658 177.601 177.300 -0.596 0.000 1.193 458 P CA -0.004 62.611 63.100 -0.809 0.000 0.765 458 P CB 0.624 31.620 31.700 -1.173 0.000 0.823 459 N N 2.607 121.177 118.700 -0.218 0.000 2.381 459 N HA -0.129 4.611 4.740 -0.000 0.000 0.182 459 N C 1.532 177.059 175.510 0.028 0.000 1.025 459 N CA 0.868 53.937 53.050 0.032 0.000 0.888 459 N CB -0.256 38.299 38.487 0.112 0.000 0.965 459 N HN 0.483 nan 8.380 nan 0.000 0.438 460 R N -0.420 120.049 120.500 -0.051 0.000 2.189 460 R HA -0.040 4.299 4.340 -0.000 0.000 0.223 460 R C 1.443 177.823 176.300 0.133 0.000 1.092 460 R CA 0.778 56.905 56.100 0.046 0.000 0.989 460 R CB -0.887 29.436 30.300 0.038 0.000 0.876 460 R HN 0.126 nan 8.270 nan 0.000 0.457 461 W N 0.405 121.566 121.300 -0.233 0.000 2.374 461 W HA 0.035 4.695 4.660 -0.000 0.000 0.288 461 W C 1.039 177.399 176.519 -0.264 0.000 1.218 461 W CA 0.121 57.276 57.345 -0.317 0.000 1.245 461 W CB -0.742 28.411 29.460 -0.511 0.000 1.126 461 W HN 0.044 nan 8.180 nan 0.000 0.545 462 F N 0.701 120.776 119.950 0.208 0.000 2.771 462 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 462 F C 2.102 177.946 175.800 0.074 0.000 1.177 462 F CA 1.017 59.087 58.000 0.117 0.000 1.450 462 F CB -1.116 37.930 39.000 0.078 0.000 1.114 462 F HN -0.144 nan 8.300 nan 0.000 0.587 463 S N -2.429 113.388 115.700 0.195 0.000 2.568 463 S HA 0.104 4.574 4.470 -0.000 0.000 0.232 463 S C 0.059 174.703 174.600 0.074 0.000 0.975 463 S CA -0.551 57.722 58.200 0.121 0.000 0.949 463 S CB -0.061 63.196 63.200 0.095 0.000 0.829 463 S HN 0.279 nan 8.310 nan 0.000 0.479 464 D N 1.436 121.874 120.400 0.063 0.000 2.649 464 D HA 0.310 4.950 4.640 -0.000 0.000 0.249 464 D C -2.277 174.024 176.300 0.003 0.000 1.112 464 D CA -1.961 52.044 54.000 0.008 0.000 0.850 464 D CB 2.744 43.522 40.800 -0.037 0.000 1.399 464 D HN -0.082 nan 8.370 nan 0.000 0.503 465 P HA -0.035 nan 4.420 nan 0.000 0.222 465 P C 1.192 178.473 177.300 -0.032 0.000 1.153 465 P CA 0.787 63.887 63.100 0.000 0.000 0.798 465 P CB 0.412 32.111 31.700 -0.002 0.000 0.796 466 T N 0.200 114.711 114.554 -0.072 0.000 2.896 466 T HA 0.051 4.401 4.350 -0.000 0.000 0.263 466 T C 1.897 176.489 174.700 -0.180 0.000 1.050 466 T CA 0.837 62.870 62.100 -0.111 0.000 1.140 466 T CB -0.565 68.229 68.868 -0.123 0.000 0.877 466 T HN 0.049 nan 8.240 nan 0.000 0.457 467 L N 0.667 121.750 121.223 -0.234 0.000 2.209 467 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 467 L C 2.845 179.597 176.870 -0.197 0.000 1.094 467 L CA 0.842 55.439 54.840 -0.406 0.000 0.790 467 L CB -0.788 40.890 42.059 -0.635 0.000 0.932 467 L HN 0.222 nan 8.230 nan 0.000 0.447 468 T N -0.820 113.711 114.554 -0.038 0.000 2.720 468 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 468 T C 2.128 176.871 174.700 0.072 0.000 1.037 468 T CA 1.869 64.041 62.100 0.120 0.000 1.144 468 T CB -0.104 68.876 68.868 0.187 0.000 0.864 468 T HN 0.260 nan 8.240 nan 0.000 0.444 469 S N 1.041 116.737 115.700 -0.006 0.000 2.387 469 S HA 0.117 4.586 4.470 -0.000 0.000 0.226 469 S C 2.026 176.581 174.600 -0.075 0.000 1.026 469 S CA 0.670 58.854 58.200 -0.027 0.000 0.972 469 S CB -0.336 62.840 63.200 -0.041 0.000 0.814 469 S HN 0.352 nan 8.310 nan 0.000 0.477 470 L N 1.147 122.285 121.223 -0.142 0.000 2.093 470 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 470 L C 2.802 179.575 176.870 -0.161 0.000 1.085 470 L CA 0.969 55.687 54.840 -0.203 0.000 0.755 470 L CB -0.743 41.124 42.059 -0.320 0.000 0.904 470 L HN 0.307 nan 8.230 nan 0.000 0.435 471 A N 0.605 123.387 122.820 -0.063 0.000 1.892 471 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 471 A C 2.409 179.999 177.584 0.010 0.000 1.188 471 A CA 2.354 54.445 52.037 0.090 0.000 0.631 471 A CB -0.530 18.597 19.000 0.211 0.000 0.822 471 A HN 0.383 nan 8.150 nan 0.000 0.447 472 K N -1.066 119.344 120.400 0.018 0.000 2.057 472 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 472 K C 1.899 178.425 176.600 -0.122 0.000 1.050 472 K CA 1.289 57.568 56.287 -0.014 0.000 0.935 472 K CB -0.277 32.240 32.500 0.027 0.000 0.715 472 K HN 0.268 nan 8.250 nan 0.000 0.439 473 L N 1.670 122.799 121.223 -0.155 0.000 1.970 473 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 473 L C 2.392 179.017 176.870 -0.409 0.000 1.071 473 L CA 1.806 56.510 54.840 -0.227 0.000 0.751 473 L CB -0.651 41.281 42.059 -0.213 0.000 0.889 473 L HN 0.317 nan 8.230 nan 0.000 0.432 474 M N -0.928 118.350 119.600 -0.537 0.000 2.204 474 M HA -0.383 4.097 4.480 -0.000 0.000 0.255 474 M C 2.196 177.672 176.300 -1.373 0.000 1.073 474 M CA 2.215 56.897 55.300 -1.031 0.000 1.084 474 M CB -0.443 31.626 32.600 -0.886 0.000 1.289 474 M HN 0.170 nan 8.290 nan 0.000 0.419 475 K N -0.278 119.643 120.400 -0.797 0.000 2.152 475 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 475 K C 1.453 177.679 176.600 -0.624 0.000 1.048 475 K CA 1.281 57.258 56.287 -0.516 0.000 0.933 475 K CB -0.295 32.100 32.500 -0.175 0.000 0.721 475 K HN 0.547 nan 8.250 nan 0.000 0.447 476 E N -0.181 119.700 120.200 -0.532 0.000 2.511 476 E HA -0.059 4.291 4.350 -0.000 0.000 0.196 476 E C 1.125 177.539 176.600 -0.309 0.000 1.066 476 E CA 0.145 56.269 56.400 -0.459 0.000 0.871 476 E CB 0.053 29.705 29.700 -0.081 0.000 0.863 476 E HN 0.288 nan 8.360 nan 0.000 0.520 477 C N -0.184 118.845 119.300 -0.451 0.000 2.926 477 C HA 0.102 4.562 4.460 -0.000 0.000 0.272 477 C C 0.967 175.975 174.990 0.030 0.000 1.249 477 C CA -0.499 58.371 59.018 -0.246 0.000 1.691 477 C CB -0.530 26.928 27.740 -0.470 0.000 1.983 477 C HN 0.580 nan 8.230 nan 0.000 0.615 478 W N -0.882 120.313 121.300 -0.176 0.000 2.862 478 W HA 0.386 5.046 4.660 -0.000 0.000 0.376 478 W C -0.039 176.572 176.519 0.155 0.000 1.028 478 W CA -1.322 55.998 57.345 -0.043 0.000 1.757 478 W CB -1.247 28.029 29.460 -0.307 0.000 1.128 478 W HN 0.206 nan 8.180 nan 0.000 0.566 479 Y N 1.910 122.439 120.300 0.381 0.000 2.810 479 Y HA -0.165 4.385 4.550 -0.000 0.000 0.332 479 Y C 2.165 178.223 175.900 0.262 0.000 1.243 479 Y CA 0.747 59.005 58.100 0.265 0.000 1.537 479 Y CB 0.238 38.797 38.460 0.166 0.000 1.265 479 Y HN 0.141 nan 8.280 nan 0.000 0.572 480 Q N 2.126 122.133 119.800 0.346 0.000 2.170 480 Q HA -0.220 4.120 4.340 -0.000 0.000 0.203 480 Q C 0.467 176.539 176.000 0.120 0.000 0.976 480 Q CA 1.008 56.916 55.803 0.174 0.000 0.858 480 Q CB 0.031 28.836 28.738 0.111 0.000 0.907 480 Q HN 0.618 nan 8.270 nan 0.000 0.433 481 N N 1.043 119.828 118.700 0.141 0.000 2.399 481 N HA 0.053 4.793 4.740 -0.000 0.000 0.259 481 N C -2.152 173.422 175.510 0.107 0.000 1.160 481 N CA -1.697 51.397 53.050 0.073 0.000 0.946 481 N CB 1.337 39.833 38.487 0.016 0.000 1.156 481 N HN 0.082 nan 8.380 nan 0.000 0.489 482 P HA -0.066 nan 4.420 nan 0.000 0.219 482 P C 1.021 178.369 177.300 0.079 0.000 1.146 482 P CA 0.992 64.143 63.100 0.085 0.000 0.808 482 P CB 0.345 32.051 31.700 0.010 0.000 0.779 483 S N -0.647 115.074 115.700 0.035 0.000 2.419 483 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 483 S C 1.936 176.548 174.600 0.021 0.000 1.016 483 S CA 1.200 59.411 58.200 0.018 0.000 0.974 483 S CB -0.775 62.420 63.200 -0.008 0.000 0.786 483 S HN 0.174 nan 8.310 nan 0.000 0.492 484 A N 1.142 123.965 122.820 0.005 0.000 2.119 484 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 484 A C 1.043 178.703 177.584 0.127 0.000 1.152 484 A CA 0.162 52.139 52.037 -0.101 0.000 0.708 484 A CB -0.077 18.633 19.000 -0.485 0.000 0.805 484 A HN 0.343 nan 8.150 nan 0.000 0.460 485 R N 0.074 120.746 120.500 0.286 0.000 2.590 485 R HA 0.332 4.672 4.340 -0.000 0.000 0.274 485 R C -0.389 176.036 176.300 0.209 0.000 1.061 485 R CA -0.337 55.967 56.100 0.340 0.000 1.081 485 R CB 0.329 30.797 30.300 0.279 0.000 0.984 485 R HN 0.362 nan 8.270 nan 0.000 0.448 486 L N 1.940 123.273 121.223 0.183 0.000 2.516 486 L HA -0.032 4.308 4.340 -0.000 0.000 0.288 486 L C 1.256 178.210 176.870 0.141 0.000 1.246 486 L CA 0.347 55.266 54.840 0.132 0.000 0.844 486 L CB -0.039 42.076 42.059 0.093 0.000 1.106 486 L HN 0.762 nan 8.230 nan 0.000 0.509 487 T N -0.945 113.686 114.554 0.128 0.000 2.847 487 T HA 0.409 4.759 4.350 -0.000 0.000 0.279 487 T C 1.037 175.834 174.700 0.161 0.000 0.984 487 T CA -0.276 61.911 62.100 0.145 0.000 0.988 487 T CB 1.597 70.537 68.868 0.120 0.000 1.040 487 T HN 0.634 nan 8.240 nan 0.000 0.528 488 A N 0.642 123.572 122.820 0.183 0.000 1.933 488 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 488 A C 2.119 179.754 177.584 0.084 0.000 1.175 488 A CA 1.330 53.436 52.037 0.115 0.000 0.628 488 A CB -0.976 18.022 19.000 -0.004 0.000 0.814 488 A HN 0.793 nan 8.150 nan 0.000 0.444 489 L N -0.357 120.920 121.223 0.090 0.000 2.093 489 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 489 L C 2.339 179.253 176.870 0.073 0.000 1.085 489 L CA 2.307 57.191 54.840 0.073 0.000 0.755 489 L CB -0.638 41.466 42.059 0.075 0.000 0.904 489 L HN 0.375 nan 8.230 nan 0.000 0.435 490 R N 0.025 120.574 120.500 0.081 0.000 2.081 490 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 490 R C 2.114 178.457 176.300 0.072 0.000 1.131 490 R CA 1.946 58.088 56.100 0.071 0.000 0.960 490 R CB -0.790 29.554 30.300 0.073 0.000 0.856 490 R HN 0.508 nan 8.270 nan 0.000 0.436 491 I N 0.601 121.231 120.570 0.100 0.000 2.179 491 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 491 I C 2.504 178.683 176.117 0.103 0.000 1.088 491 I CA 1.522 62.888 61.300 0.111 0.000 1.357 491 I CB -0.376 37.761 38.000 0.229 0.000 1.051 491 I HN 0.221 nan 8.210 nan 0.000 0.409 492 K N 1.456 121.918 120.400 0.103 0.000 2.009 492 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 492 K C 2.161 178.793 176.600 0.053 0.000 1.049 492 K CA 1.755 58.086 56.287 0.073 0.000 0.929 492 K CB -0.034 32.497 32.500 0.052 0.000 0.714 492 K HN 0.200 nan 8.250 nan 0.000 0.440 493 K N -0.357 120.073 120.400 0.050 0.000 2.032 493 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 493 K C 2.145 178.762 176.600 0.030 0.000 1.048 493 K CA 2.093 58.403 56.287 0.039 0.000 0.927 493 K CB -0.171 32.353 32.500 0.040 0.000 0.712 493 K HN 0.224 nan 8.250 nan 0.000 0.441 494 T N 1.759 116.331 114.554 0.030 0.000 2.777 494 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 494 T C 1.835 176.538 174.700 0.005 0.000 1.040 494 T CA 0.923 63.031 62.100 0.014 0.000 1.141 494 T CB -0.110 68.762 68.868 0.007 0.000 0.868 494 T HN 0.101 nan 8.240 nan 0.000 0.444 495 L N 0.765 121.995 121.223 0.012 0.000 2.093 495 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 495 L C 2.838 179.710 176.870 0.003 0.000 1.085 495 L CA 1.063 55.904 54.840 0.003 0.000 0.755 495 L CB -0.964 41.108 42.059 0.023 0.000 0.904 495 L HN 0.255 nan 8.230 nan 0.000 0.435 496 T N -0.560 114.002 114.554 0.013 0.000 2.897 496 T HA -0.191 4.159 4.350 -0.000 0.000 0.271 496 T C 1.855 176.558 174.700 0.004 0.000 1.084 496 T CA 1.254 63.360 62.100 0.010 0.000 1.123 496 T CB -0.055 68.823 68.868 0.017 0.000 0.865 496 T HN 0.305 nan 8.240 nan 0.000 0.496 497 K N 0.165 120.566 120.400 0.003 0.000 2.211 497 K HA 0.248 4.568 4.320 -0.000 0.000 0.201 497 K C 2.065 178.660 176.600 -0.007 0.000 1.052 497 K CA 0.414 56.702 56.287 0.000 0.000 0.973 497 K CB 0.006 32.508 32.500 0.004 0.000 0.766 497 K HN 0.306 nan 8.250 nan 0.000 0.466 498 I N 1.782 122.344 120.570 -0.014 0.000 2.179 498 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 498 I C 1.023 177.126 176.117 -0.023 0.000 1.088 498 I CA 1.340 62.627 61.300 -0.023 0.000 1.357 498 I CB -1.309 36.668 38.000 -0.038 0.000 1.051 498 I HN 0.397 nan 8.210 nan 0.000 0.409 499 D N 0.000 120.388 120.400 -0.020 0.000 6.856 499 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 499 D CA 0.000 53.989 54.000 -0.017 0.000 0.868 499 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 499 D HN 0.000 nan 8.370 nan 0.000 0.683