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 1tb5_1_B DATA FIRST_RESID 163 DATA SEQUENCE EDHLAKELED LNKWGLNIFN VAGYSHNRPL TCIMYAIFQE 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 0.000 176.519 176.600 -0.134 0.000 1.382 163 E CA 0.000 56.346 56.400 -0.089 0.000 0.976 163 E CB 0.000 29.634 29.700 -0.109 0.000 0.812 164 D N 0.104 120.381 120.400 -0.207 0.000 2.106 164 D HA -0.251 4.387 4.640 -0.003 0.000 0.191 164 D C 1.552 177.673 176.300 -0.297 0.000 0.997 164 D CA 2.104 55.949 54.000 -0.259 0.000 0.834 164 D CB -0.636 39.955 40.800 -0.347 0.000 0.956 164 D HN 0.417 nan 8.370 nan 0.000 0.448 165 H N -0.413 118.453 119.070 -0.340 0.000 2.353 165 H HA -0.022 4.532 4.556 -0.003 0.000 0.300 165 H C 2.227 177.292 175.328 -0.438 0.000 1.090 165 H CA 0.979 56.687 56.048 -0.565 0.000 1.327 165 H CB -0.569 28.426 29.762 -1.279 0.000 1.383 165 H HN 0.156 nan 8.280 nan 0.000 0.508 166 L N 0.971 122.073 121.223 -0.203 0.000 2.046 166 L HA -0.081 4.257 4.340 -0.003 0.000 0.208 166 L C 2.523 179.410 176.870 0.028 0.000 1.077 166 L CA 1.869 56.728 54.840 0.032 0.000 0.747 166 L CB -0.892 41.199 42.059 0.053 0.000 0.896 166 L HN 0.180 nan 8.230 nan 0.000 0.432 167 A N -0.559 122.249 122.820 -0.021 0.000 1.902 167 A HA -0.272 4.046 4.320 -0.003 0.000 0.217 167 A C 2.435 180.022 177.584 0.006 0.000 1.181 167 A CA 1.932 53.964 52.037 -0.008 0.000 0.623 167 A CB -0.633 18.351 19.000 -0.028 0.000 0.818 167 A HN 0.522 nan 8.150 nan 0.000 0.443 168 K N -0.459 119.940 120.400 -0.001 0.000 2.147 168 K HA -0.185 4.133 4.320 -0.003 0.000 0.205 168 K C 1.874 178.506 176.600 0.053 0.000 1.049 168 K CA 1.683 57.984 56.287 0.023 0.000 0.936 168 K CB -0.098 32.419 32.500 0.027 0.000 0.722 168 K HN 0.392 nan 8.250 nan 0.000 0.446 169 E N 0.647 120.894 120.200 0.079 0.000 2.072 169 E HA -0.052 4.296 4.350 -0.003 0.000 0.190 169 E C 1.578 178.221 176.600 0.072 0.000 0.982 169 E CA 0.983 57.446 56.400 0.105 0.000 0.803 169 E CB -0.006 29.802 29.700 0.181 0.000 0.755 169 E HN 0.305 nan 8.360 nan 0.000 0.453 170 L N 0.745 122.004 121.223 0.060 0.000 2.622 170 L HA -0.046 4.292 4.340 -0.003 0.000 0.233 170 L C 1.779 178.673 176.870 0.040 0.000 1.156 170 L CA 0.546 55.413 54.840 0.045 0.000 0.866 170 L CB -0.250 41.830 42.059 0.035 0.000 0.980 170 L HN 0.199 nan 8.230 nan 0.000 0.448 171 E N 0.131 120.356 120.200 0.041 0.000 2.204 171 E HA -0.179 4.169 4.350 -0.003 0.000 0.194 171 E C 0.673 177.305 176.600 0.053 0.000 0.989 171 E CA 0.826 57.250 56.400 0.041 0.000 0.824 171 E CB 0.126 29.848 29.700 0.036 0.000 0.756 171 E HN 0.475 nan 8.360 nan 0.000 0.477 172 D N 0.412 120.848 120.400 0.059 0.000 2.325 172 D HA -0.023 4.615 4.640 -0.003 0.000 0.225 172 D C 1.550 177.901 176.300 0.085 0.000 1.096 172 D CA -0.041 54.002 54.000 0.071 0.000 0.844 172 D CB 0.186 41.026 40.800 0.066 0.000 0.925 172 D HN 0.074 nan 8.370 nan 0.000 0.513 173 L N 1.195 122.466 121.223 0.080 0.000 2.064 173 L HA -0.234 4.104 4.340 -0.003 0.000 0.216 173 L C 1.022 178.003 176.870 0.186 0.000 1.077 173 L CA 1.751 56.645 54.840 0.091 0.000 0.766 173 L CB -0.351 41.741 42.059 0.056 0.000 0.890 173 L HN -0.055 nan 8.230 nan 0.000 0.435 174 N N -0.358 118.460 118.700 0.196 0.000 2.314 174 N HA 0.080 4.818 4.740 -0.003 0.000 0.200 174 N C -0.351 175.267 175.510 0.180 0.000 1.135 174 N CA 0.334 53.518 53.050 0.223 0.000 0.835 174 N CB 0.087 38.675 38.487 0.170 0.000 0.989 174 N HN 0.473 nan 8.380 nan 0.000 0.478 175 K N -0.979 119.526 120.400 0.175 0.000 2.259 175 K HA 0.179 4.497 4.320 -0.003 0.000 0.249 175 K C 0.151 176.890 176.600 0.233 0.000 0.942 175 K CA -0.811 55.590 56.287 0.190 0.000 0.816 175 K CB 1.962 34.546 32.500 0.140 0.000 1.155 175 K HN 0.023 nan 8.250 nan 0.000 0.428 176 W N 1.879 123.208 121.300 0.049 0.000 2.465 176 W HA -0.060 4.598 4.660 -0.003 0.000 0.268 176 W C 0.806 177.349 176.519 0.040 0.000 1.242 176 W CA 1.464 58.830 57.345 0.036 0.000 1.248 176 W CB 0.390 29.854 29.460 0.008 0.000 1.118 176 W HN 0.849 nan 8.180 nan 0.000 0.587 177 G N 1.012 109.904 108.800 0.154 0.000 3.262 177 G HA2 0.070 4.028 3.960 -0.003 0.000 0.228 177 G HA3 0.070 4.028 3.960 -0.003 0.000 0.228 177 G C 0.098 175.018 174.900 0.034 0.000 1.197 177 G CA -0.505 44.639 45.100 0.075 0.000 0.819 177 G HN 0.083 nan 8.290 nan 0.000 0.531 178 L N 0.474 121.704 121.223 0.012 0.000 2.485 178 L HA 0.249 4.587 4.340 -0.003 0.000 0.275 178 L C -0.124 176.743 176.870 -0.005 0.000 1.207 178 L CA -0.335 54.511 54.840 0.010 0.000 0.855 178 L CB 0.752 42.813 42.059 0.003 0.000 1.114 178 L HN -0.004 nan 8.230 nan 0.000 0.485 179 N N 4.405 123.114 118.700 0.014 0.000 2.699 179 N HA 0.079 4.817 4.740 -0.003 0.000 0.232 179 N C 0.619 176.114 175.510 -0.026 0.000 1.027 179 N CA -0.255 52.808 53.050 0.022 0.000 0.920 179 N CB 0.760 39.276 38.487 0.048 0.000 1.148 179 N HN 0.755 nan 8.380 nan 0.000 0.509 180 I N 2.979 123.481 120.570 -0.113 0.000 2.493 180 I HA -0.077 4.091 4.170 -0.003 0.000 0.254 180 I C 1.132 177.082 176.117 -0.278 0.000 1.160 180 I CA 1.087 62.270 61.300 -0.196 0.000 1.445 180 I CB -0.153 37.713 38.000 -0.223 0.000 1.086 180 I HN 0.369 nan 8.210 nan 0.000 0.433 181 F N 0.713 120.556 119.950 -0.179 0.000 2.102 181 F HA -0.230 4.295 4.527 -0.003 0.000 0.298 181 F C 2.358 178.009 175.800 -0.249 0.000 1.105 181 F CA 1.517 59.367 58.000 -0.249 0.000 1.239 181 F CB -1.147 37.663 39.000 -0.317 0.000 0.991 181 F HN 0.146 nan 8.300 nan 0.000 0.474 182 N N 0.387 119.053 118.700 -0.056 0.000 2.166 182 N HA -0.133 4.605 4.740 -0.003 0.000 0.186 182 N C 2.213 177.568 175.510 -0.258 0.000 1.019 182 N CA 1.647 54.554 53.050 -0.239 0.000 0.856 182 N CB -0.896 37.536 38.487 -0.091 0.000 0.993 182 N HN 0.340 nan 8.380 nan 0.000 0.426 183 V N -0.898 118.970 119.914 -0.077 0.000 2.626 183 V HA 0.047 4.166 4.120 -0.003 0.000 0.252 183 V C 2.108 178.165 176.094 -0.063 0.000 1.067 183 V CA 1.613 63.909 62.300 -0.006 0.000 1.081 183 V CB -0.918 30.912 31.823 0.010 0.000 0.686 183 V HN 0.187 nan 8.190 nan 0.000 0.468 184 A N 1.299 124.047 122.820 -0.119 0.000 1.873 184 A HA 0.105 4.423 4.320 -0.003 0.000 0.215 184 A C 2.404 179.918 177.584 -0.115 0.000 1.186 184 A CA 1.789 53.762 52.037 -0.107 0.000 0.616 184 A CB -1.503 17.428 19.000 -0.114 0.000 0.823 184 A HN 0.717 nan 8.150 nan 0.000 0.442 185 G N -1.807 106.865 108.800 -0.213 0.000 2.408 185 G HA2 -0.148 3.811 3.960 -0.003 0.000 0.217 185 G HA3 -0.148 3.811 3.960 -0.003 0.000 0.217 185 G C 1.276 176.058 174.900 -0.196 0.000 1.150 185 G CA 1.070 46.019 45.100 -0.251 0.000 0.776 185 G HN 0.531 nan 8.290 nan 0.000 0.542 186 Y N 1.189 121.451 120.300 -0.064 0.000 2.546 186 Y HA 0.148 4.696 4.550 -0.003 0.000 0.287 186 Y C 2.462 178.253 175.900 -0.182 0.000 1.158 186 Y CA 0.077 58.118 58.100 -0.097 0.000 1.307 186 Y CB 0.092 38.535 38.460 -0.029 0.000 1.036 186 Y HN 0.273 nan 8.280 nan 0.000 0.532 187 S N -1.857 113.822 115.700 -0.035 0.000 2.602 187 S HA 0.143 4.611 4.470 -0.003 0.000 0.240 187 S C -0.343 174.235 174.600 -0.037 0.000 0.992 187 S CA -0.280 57.882 58.200 -0.063 0.000 0.971 187 S CB -0.577 62.624 63.200 0.003 0.000 0.855 187 S HN 0.425 nan 8.310 nan 0.000 0.481 188 H N 1.875 120.965 119.070 0.033 0.000 2.819 188 H HA -0.120 4.434 4.556 -0.003 0.000 0.315 188 H C 0.306 175.627 175.328 -0.011 0.000 1.242 188 H CA 0.670 56.724 56.048 0.011 0.000 1.157 188 H CB -2.272 27.498 29.762 0.013 0.000 1.451 188 H HN 0.588 nan 8.280 nan 0.000 0.430 189 N N -0.191 118.546 118.700 0.061 0.000 2.740 189 N HA -0.193 4.545 4.740 -0.003 0.000 0.248 189 N C -0.052 175.455 175.510 -0.004 0.000 1.062 189 N CA 0.900 53.956 53.050 0.010 0.000 0.704 189 N CB -0.441 38.052 38.487 0.010 0.000 0.968 189 N HN 0.600 nan 8.380 nan 0.000 0.547 190 R N -0.019 120.478 120.500 -0.005 0.000 2.989 190 R HA 0.159 4.497 4.340 -0.003 0.000 0.340 190 R C -1.526 174.750 176.300 -0.039 0.000 1.205 190 R CA -1.081 55.006 56.100 -0.022 0.000 1.235 190 R CB 0.924 31.224 30.300 0.000 0.000 1.394 190 R HN 0.250 nan 8.270 nan 0.000 0.598 191 P HA -0.186 nan 4.420 nan 0.000 0.215 191 P C 1.387 178.637 177.300 -0.084 0.000 1.157 191 P CA 0.798 63.850 63.100 -0.080 0.000 0.868 191 P CB 0.349 31.976 31.700 -0.122 0.000 0.788 192 L N -0.176 120.970 121.223 -0.128 0.000 2.017 192 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 192 L C 2.302 179.125 176.870 -0.077 0.000 1.073 192 L CA 2.325 57.081 54.840 -0.140 0.000 0.745 192 L CB -1.693 40.226 42.059 -0.232 0.000 0.894 192 L HN -0.063 nan 8.230 nan 0.000 0.432 193 T N -1.201 113.311 114.554 -0.071 0.000 2.643 193 T HA -0.267 4.081 4.350 -0.003 0.000 0.264 193 T C 1.978 176.714 174.700 0.060 0.000 1.045 193 T CA 1.456 63.528 62.100 -0.046 0.000 1.155 193 T CB -1.044 67.782 68.868 -0.070 0.000 0.863 193 T HN 0.616 nan 8.240 nan 0.000 0.420 194 C N 1.095 120.434 119.300 0.064 0.000 2.250 194 C HA -0.249 4.209 4.460 -0.003 0.000 0.264 194 C C 2.518 177.582 174.990 0.123 0.000 1.111 194 C CA 1.356 60.436 59.018 0.102 0.000 1.802 194 C CB -1.375 26.398 27.740 0.056 0.000 1.902 194 C HN 0.551 nan 8.230 nan 0.000 0.411 195 I N 0.387 120.993 120.570 0.061 0.000 2.286 195 I HA -0.171 3.997 4.170 -0.003 0.000 0.248 195 I C 2.420 178.597 176.117 0.100 0.000 1.115 195 I CA 1.820 63.148 61.300 0.047 0.000 1.392 195 I CB -0.415 37.581 38.000 -0.005 0.000 1.065 195 I HN 0.388 nan 8.210 nan 0.000 0.418 196 M N -1.473 118.215 119.600 0.146 0.000 2.132 196 M HA -0.230 4.248 4.480 -0.003 0.000 0.263 196 M C 2.332 178.887 176.300 0.425 0.000 1.065 196 M CA 1.652 57.110 55.300 0.263 0.000 1.122 196 M CB -1.376 31.322 32.600 0.163 0.000 1.365 196 M HN 0.287 nan 8.290 nan 0.000 0.411 197 Y N 1.165 121.638 120.300 0.290 0.000 2.200 197 Y HA -0.103 4.445 4.550 -0.003 0.000 0.290 197 Y C 2.421 178.388 175.900 0.111 0.000 1.137 197 Y CA 1.503 59.746 58.100 0.238 0.000 1.163 197 Y CB -0.608 37.978 38.460 0.210 0.000 0.988 197 Y HN 0.194 nan 8.280 nan 0.000 0.518 198 A N 0.146 123.010 122.820 0.073 0.000 1.877 198 A HA -0.161 4.157 4.320 -0.003 0.000 0.216 198 A C 2.361 179.899 177.584 -0.077 0.000 1.186 198 A CA 1.921 53.923 52.037 -0.059 0.000 0.620 198 A CB -1.117 17.875 19.000 -0.014 0.000 0.822 198 A HN 0.497 nan 8.150 nan 0.000 0.443 199 I N -1.934 118.615 120.570 -0.036 0.000 2.226 199 I HA -0.235 3.933 4.170 -0.003 0.000 0.245 199 I C 2.195 178.317 176.117 0.009 0.000 1.100 199 I CA 1.268 62.473 61.300 -0.157 0.000 1.374 199 I CB -0.286 37.653 38.000 -0.101 0.000 1.057 199 I HN 0.285 nan 8.210 nan 0.000 0.413 200 F N 0.830 120.711 119.950 -0.115 0.000 2.234 200 F HA -0.171 4.354 4.527 -0.003 0.000 0.299 200 F C 2.626 178.316 175.800 -0.184 0.000 1.087 200 F CA 1.311 59.222 58.000 -0.148 0.000 1.340 200 F CB -0.450 38.337 39.000 -0.354 0.000 1.031 200 F HN 0.098 nan 8.300 nan 0.000 0.500 201 Q N -0.550 119.193 119.800 -0.094 0.000 2.096 201 Q HA -0.196 4.142 4.340 -0.003 0.000 0.197 201 Q C 2.107 178.053 176.000 -0.091 0.000 0.964 201 Q CA 1.355 57.061 55.803 -0.161 0.000 0.838 201 Q CB -0.232 28.317 28.738 -0.316 0.000 0.906 201 Q HN 0.298 nan 8.270 nan 0.000 0.444 202 E N 1.426 121.583 120.200 -0.071 0.000 2.085 202 E HA -0.183 4.165 4.350 -0.003 0.000 0.194 202 E C 1.345 177.960 176.600 0.026 0.000 0.994 202 E CA 1.386 57.779 56.400 -0.011 0.000 0.801 202 E CB 0.054 29.761 29.700 0.012 0.000 0.743 202 E HN 0.112 nan 8.360 nan 0.000 0.453 203 R N -0.077 120.436 120.500 0.021 0.000 2.320 203 R HA 0.041 4.379 4.340 -0.003 0.000 0.211 203 R C 0.134 176.416 176.300 -0.030 0.000 0.931 203 R CA 0.660 56.772 56.100 0.021 0.000 1.071 203 R CB 0.014 30.325 30.300 0.019 0.000 1.025 203 R HN 0.179 nan 8.270 nan 0.000 0.495 204 D N -0.120 120.255 120.400 -0.042 0.000 2.983 204 D HA -0.200 4.438 4.640 -0.003 0.000 0.225 204 D C 0.479 176.750 176.300 -0.049 0.000 1.174 204 D CA 0.530 54.501 54.000 -0.047 0.000 0.831 204 D CB -0.936 39.838 40.800 -0.043 0.000 1.104 204 D HN 0.267 nan 8.370 nan 0.000 0.421 205 L N -0.460 120.723 121.223 -0.066 0.000 2.201 205 L HA -0.072 4.266 4.340 -0.003 0.000 0.212 205 L C 2.458 179.411 176.870 0.139 0.000 1.105 205 L CA 0.691 55.523 54.840 -0.013 0.000 0.775 205 L CB -0.255 41.594 42.059 -0.350 0.000 0.913 205 L HN 0.279 nan 8.230 nan 0.000 0.440 206 L N -0.640 120.641 121.223 0.097 0.000 2.141 206 L HA -0.179 4.159 4.340 -0.003 0.000 0.209 206 L C 2.474 179.396 176.870 0.087 0.000 1.094 206 L CA 1.254 56.160 54.840 0.111 0.000 0.763 206 L CB -0.348 41.731 42.059 0.033 0.000 0.908 206 L HN 0.208 nan 8.230 nan 0.000 0.437 207 K N -0.742 119.676 120.400 0.030 0.000 2.067 207 K HA -0.032 4.286 4.320 -0.003 0.000 0.203 207 K C 2.126 178.699 176.600 -0.044 0.000 1.048 207 K CA 1.280 57.568 56.287 0.001 0.000 0.954 207 K CB -0.186 32.303 32.500 -0.018 0.000 0.737 207 K HN 0.090 nan 8.250 nan 0.000 0.444 208 T N 1.036 115.519 114.554 -0.120 0.000 2.620 208 T HA -0.179 4.169 4.350 -0.003 0.000 0.267 208 T C 1.198 175.656 174.700 -0.403 0.000 1.044 208 T CA 1.684 63.589 62.100 -0.325 0.000 1.161 208 T CB -0.252 68.316 68.868 -0.499 0.000 0.862 208 T HN 0.090 nan 8.240 nan 0.000 0.438 209 F N 0.764 120.732 119.950 0.031 0.000 2.693 209 F HA 0.383 4.908 4.527 -0.003 0.000 0.303 209 F C 0.890 176.730 175.800 0.066 0.000 1.097 209 F CA -0.491 57.543 58.000 0.057 0.000 1.330 209 F CB -0.370 38.686 39.000 0.094 0.000 1.067 209 F HN -0.028 nan 8.300 nan 0.000 0.565 210 R N 0.781 121.376 120.500 0.159 0.000 3.205 210 R HA -0.191 4.147 4.340 -0.003 0.000 0.249 210 R C -0.864 175.516 176.300 0.133 0.000 0.937 210 R CA 0.271 56.439 56.100 0.113 0.000 0.641 210 R CB -2.624 27.726 30.300 0.083 0.000 1.114 210 R HN 0.296 nan 8.270 nan 0.000 0.451 211 I N 0.289 120.951 120.570 0.154 0.000 2.331 211 I HA 0.123 4.291 4.170 -0.003 0.000 0.292 211 I C 1.139 177.325 176.117 0.114 0.000 0.998 211 I CA -0.594 60.791 61.300 0.143 0.000 1.267 211 I CB 1.751 39.866 38.000 0.192 0.000 1.386 211 I HN 0.201 nan 8.210 nan 0.000 0.476 212 S N 3.928 119.681 115.700 0.089 0.000 2.546 212 S HA -0.029 4.439 4.470 -0.003 0.000 0.290 212 S C 1.461 176.135 174.600 0.123 0.000 1.290 212 S CA 0.097 58.342 58.200 0.076 0.000 1.069 212 S CB 0.825 64.041 63.200 0.028 0.000 0.846 212 S HN 0.813 nan 8.310 nan 0.000 0.495 213 S N 3.359 119.134 115.700 0.126 0.000 2.402 213 S HA -0.114 4.354 4.470 -0.003 0.000 0.229 213 S C 1.195 175.858 174.600 0.104 0.000 1.021 213 S CA 1.216 59.517 58.200 0.169 0.000 0.974 213 S CB -0.507 62.818 63.200 0.210 0.000 0.800 213 S HN 0.815 nan 8.310 nan 0.000 0.484 214 D N 1.797 122.236 120.400 0.066 0.000 2.084 214 D HA -0.050 4.588 4.640 -0.003 0.000 0.194 214 D C 2.132 178.480 176.300 0.079 0.000 0.990 214 D CA 1.912 55.943 54.000 0.052 0.000 0.826 214 D CB -1.060 39.765 40.800 0.041 0.000 0.971 214 D HN 0.453 nan 8.370 nan 0.000 0.453 215 T N 0.816 115.406 114.554 0.059 0.000 2.699 215 T HA -0.193 4.155 4.350 -0.003 0.000 0.268 215 T C 1.738 176.497 174.700 0.099 0.000 1.036 215 T CA 0.858 62.999 62.100 0.067 0.000 1.147 215 T CB -0.499 68.379 68.868 0.017 0.000 0.862 215 T HN 0.103 nan 8.240 nan 0.000 0.446 216 F N 1.739 121.675 119.950 -0.023 0.000 2.075 216 F HA -0.098 4.427 4.527 -0.003 0.000 0.297 216 F C 1.976 177.756 175.800 -0.034 0.000 1.113 216 F CA 1.016 58.986 58.000 -0.048 0.000 1.218 216 F CB -0.346 38.632 39.000 -0.037 0.000 0.984 216 F HN 0.011 nan 8.300 nan 0.000 0.472 217 I N 0.190 120.743 120.570 -0.027 0.000 2.179 217 I HA -0.272 3.897 4.170 -0.003 0.000 0.242 217 I C 2.371 178.414 176.117 -0.123 0.000 1.088 217 I CA 1.801 63.016 61.300 -0.142 0.000 1.357 217 I CB -1.972 35.939 38.000 -0.147 0.000 1.051 217 I HN 0.170 nan 8.210 nan 0.000 0.409 218 T N 0.397 114.932 114.554 -0.031 0.000 2.684 218 T HA -0.265 4.083 4.350 -0.003 0.000 0.267 218 T C 1.886 176.550 174.700 -0.060 0.000 1.036 218 T CA 1.766 63.860 62.100 -0.011 0.000 1.148 218 T CB -0.644 68.299 68.868 0.125 0.000 0.863 218 T HN 0.341 nan 8.240 nan 0.000 0.436 219 Y N 1.241 121.445 120.300 -0.159 0.000 2.145 219 Y HA -0.145 4.404 4.550 -0.003 0.000 0.286 219 Y C 2.338 178.085 175.900 -0.255 0.000 1.145 219 Y CA 1.319 59.297 58.100 -0.204 0.000 1.148 219 Y CB -0.252 38.048 38.460 -0.266 0.000 0.981 219 Y HN 0.019 nan 8.280 nan 0.000 0.507 220 M N -0.375 119.058 119.600 -0.278 0.000 2.132 220 M HA -0.219 4.259 4.480 -0.003 0.000 0.263 220 M C 2.259 178.402 176.300 -0.262 0.000 1.065 220 M CA 1.623 56.724 55.300 -0.331 0.000 1.122 220 M CB -1.092 31.239 32.600 -0.447 0.000 1.365 220 M HN 0.455 nan 8.290 nan 0.000 0.411 221 M N -0.647 118.829 119.600 -0.207 0.000 2.108 221 M HA -0.208 4.270 4.480 -0.003 0.000 0.261 221 M C 2.025 178.246 176.300 -0.131 0.000 1.066 221 M CA 1.815 57.032 55.300 -0.139 0.000 1.107 221 M CB -0.737 31.798 32.600 -0.108 0.000 1.356 221 M HN 0.261 nan 8.290 nan 0.000 0.406 222 T N 0.882 115.327 114.554 -0.181 0.000 2.777 222 T HA -0.120 4.228 4.350 -0.003 0.000 0.266 222 T C 1.657 176.315 174.700 -0.070 0.000 1.040 222 T CA 1.102 63.129 62.100 -0.121 0.000 1.141 222 T CB -0.309 68.452 68.868 -0.177 0.000 0.868 222 T HN 0.245 nan 8.240 nan 0.000 0.444 223 L N 1.469 122.487 121.223 -0.341 0.000 2.012 223 L HA -0.067 4.271 4.340 -0.003 0.000 0.210 223 L C 2.459 179.352 176.870 0.038 0.000 1.073 223 L CA 1.998 56.677 54.840 -0.267 0.000 0.748 223 L CB -0.588 41.219 42.059 -0.420 0.000 0.891 223 L HN 0.276 nan 8.230 nan 0.000 0.431 224 E N -0.831 119.369 120.200 -0.000 0.000 2.077 224 E HA -0.252 4.096 4.350 -0.003 0.000 0.193 224 E C 1.680 178.348 176.600 0.112 0.000 0.989 224 E CA 1.508 57.947 56.400 0.066 0.000 0.800 224 E CB -0.108 29.558 29.700 -0.055 0.000 0.746 224 E HN 0.545 nan 8.360 nan 0.000 0.452 225 D N -0.426 119.998 120.400 0.040 0.000 2.263 225 D HA -0.142 4.496 4.640 -0.003 0.000 0.208 225 D C 1.131 177.388 176.300 -0.071 0.000 0.971 225 D CA 0.991 54.976 54.000 -0.025 0.000 0.867 225 D CB -0.213 40.528 40.800 -0.099 0.000 0.929 225 D HN 0.416 nan 8.370 nan 0.000 0.492 226 H N -1.633 117.442 119.070 0.007 0.000 2.547 226 H HA 0.091 4.645 4.556 -0.003 0.000 0.266 226 H C -0.243 175.052 175.328 -0.055 0.000 0.988 226 H CA 0.142 56.175 56.048 -0.025 0.000 1.147 226 H CB -0.054 29.631 29.762 -0.129 0.000 1.365 226 H HN 0.118 nan 8.280 nan 0.000 0.589 227 Y N 0.491 120.828 120.300 0.062 0.000 2.323 227 Y HA 0.164 4.712 4.550 -0.003 0.000 0.331 227 Y C 0.366 176.350 175.900 0.139 0.000 1.092 227 Y CA -0.613 57.491 58.100 0.007 0.000 1.150 227 Y CB 0.606 39.033 38.460 -0.055 0.000 1.200 227 Y HN 0.231 nan 8.280 nan 0.000 0.472 228 H N 0.972 120.132 119.070 0.150 0.000 2.668 228 H HA 0.098 4.652 4.556 -0.003 0.000 0.303 228 H C 0.799 176.175 175.328 0.080 0.000 1.074 228 H CA -0.017 56.085 56.048 0.089 0.000 1.406 228 H CB 1.092 30.906 29.762 0.087 0.000 1.442 228 H HN 0.796 nan 8.280 nan 0.000 0.482 229 S N 1.640 117.436 115.700 0.160 0.000 2.453 229 S HA -0.175 4.293 4.470 -0.003 0.000 0.231 229 S C 1.256 175.900 174.600 0.073 0.000 1.005 229 S CA 0.936 59.188 58.200 0.086 0.000 0.949 229 S CB 0.007 63.231 63.200 0.041 0.000 0.774 229 S HN 0.777 nan 8.310 nan 0.000 0.510 230 D N 0.954 121.407 120.400 0.088 0.000 2.328 230 D HA 0.135 4.773 4.640 -0.003 0.000 0.221 230 D C 0.098 176.451 176.300 0.088 0.000 1.072 230 D CA -0.228 53.812 54.000 0.067 0.000 0.850 230 D CB -0.205 40.619 40.800 0.041 0.000 0.922 230 D HN 0.296 nan 8.370 nan 0.000 0.516 231 V N 0.923 120.910 119.914 0.122 0.000 2.427 231 V HA 0.506 4.624 4.120 -0.003 0.000 0.286 231 V C 1.270 177.400 176.094 0.061 0.000 1.034 231 V CA -0.245 62.121 62.300 0.110 0.000 0.893 231 V CB 1.390 33.311 31.823 0.162 0.000 0.982 231 V HN 0.217 nan 8.190 nan 0.000 0.452 232 A N 3.893 126.731 122.820 0.029 0.000 1.970 232 A HA -0.089 4.229 4.320 -0.003 0.000 0.216 232 A C 1.683 179.289 177.584 0.036 0.000 1.170 232 A CA 1.381 53.428 52.037 0.017 0.000 0.645 232 A CB -0.218 18.776 19.000 -0.010 0.000 0.816 232 A HN 0.914 nan 8.150 nan 0.000 0.447 233 Y N -0.847 119.336 120.300 -0.195 0.000 2.506 233 Y HA 0.199 4.748 4.550 -0.003 0.000 0.287 233 Y C 1.014 176.702 175.900 -0.352 0.000 1.147 233 Y CA 0.633 58.551 58.100 -0.303 0.000 1.241 233 Y CB 0.208 38.298 38.460 -0.617 0.000 1.279 233 Y HN 0.397 nan 8.280 nan 0.000 0.527 234 H N 1.569 120.563 119.070 -0.127 0.000 2.820 234 H HA 0.178 4.732 4.556 -0.003 0.000 0.291 234 H C -0.488 174.839 175.328 -0.003 0.000 1.412 234 H CA -0.285 55.653 56.048 -0.183 0.000 1.176 234 H CB -0.866 28.636 29.762 -0.433 0.000 1.467 234 H HN 0.406 nan 8.280 nan 0.000 0.517 235 N N -1.259 117.469 118.700 0.047 0.000 2.643 235 N HA 0.035 4.773 4.740 -0.003 0.000 0.305 235 N C 1.248 176.654 175.510 -0.173 0.000 1.283 235 N CA -0.297 52.798 53.050 0.075 0.000 0.946 235 N CB 0.385 38.895 38.487 0.039 0.000 1.149 235 N HN 0.047 nan 8.380 nan 0.000 0.600 236 S N -1.352 114.159 115.700 -0.315 0.000 2.507 236 S HA -0.066 4.402 4.470 -0.003 0.000 0.235 236 S C 1.440 175.787 174.600 -0.421 0.000 0.988 236 S CA 0.140 57.934 58.200 -0.677 0.000 0.944 236 S CB -0.427 62.513 63.200 -0.434 0.000 0.762 236 S HN 0.436 nan 8.310 nan 0.000 0.526 237 L N 1.868 122.950 121.223 -0.234 0.000 2.109 237 L HA 0.080 4.418 4.340 -0.003 0.000 0.207 237 L C 2.410 179.226 176.870 -0.089 0.000 1.086 237 L CA 1.913 56.661 54.840 -0.153 0.000 0.760 237 L CB -1.426 40.571 42.059 -0.103 0.000 0.910 237 L HN 0.539 nan 8.230 nan 0.000 0.437 238 H N -0.487 118.425 119.070 -0.263 0.000 2.357 238 H HA -0.017 4.537 4.556 -0.003 0.000 0.301 238 H C 2.021 177.145 175.328 -0.340 0.000 1.082 238 H CA 1.633 57.409 56.048 -0.452 0.000 1.342 238 H CB 0.034 29.387 29.762 -0.681 0.000 1.389 238 H HN 0.296 nan 8.280 nan 0.000 0.511 239 A N 1.136 123.607 122.820 -0.582 0.000 1.877 239 A HA -0.083 4.235 4.320 -0.003 0.000 0.216 239 A C 2.685 180.053 177.584 -0.361 0.000 1.186 239 A CA 2.016 53.727 52.037 -0.544 0.000 0.620 239 A CB -1.485 17.074 19.000 -0.735 0.000 0.822 239 A HN 0.629 nan 8.150 nan 0.000 0.443 240 A N 0.057 122.681 122.820 -0.327 0.000 1.883 240 A HA -0.258 4.060 4.320 -0.003 0.000 0.217 240 A C 1.862 179.343 177.584 -0.172 0.000 1.186 240 A CA 2.407 54.321 52.037 -0.206 0.000 0.624 240 A CB -0.825 18.066 19.000 -0.183 0.000 0.822 240 A HN 0.590 nan 8.150 nan 0.000 0.444 241 D N -0.657 119.622 120.400 -0.201 0.000 2.117 241 D HA -0.116 4.522 4.640 -0.003 0.000 0.197 241 D C 1.728 177.892 176.300 -0.226 0.000 0.987 241 D CA 1.630 55.517 54.000 -0.189 0.000 0.829 241 D CB -0.134 40.555 40.800 -0.185 0.000 0.961 241 D HN 0.150 nan 8.370 nan 0.000 0.460 242 V N 0.492 120.236 119.914 -0.283 0.000 2.453 242 V HA -0.097 4.021 4.120 -0.003 0.000 0.247 242 V C 2.526 178.551 176.094 -0.114 0.000 1.048 242 V CA 1.575 63.740 62.300 -0.225 0.000 1.049 242 V CB -0.719 30.930 31.823 -0.289 0.000 0.672 242 V HN 0.350 nan 8.190 nan 0.000 0.457 243 A N -0.883 121.886 122.820 -0.085 0.000 1.930 243 A HA -0.226 4.092 4.320 -0.003 0.000 0.217 243 A C 2.247 179.859 177.584 0.048 0.000 1.175 243 A CA 1.678 53.717 52.037 0.004 0.000 0.627 243 A CB -0.428 18.582 19.000 0.016 0.000 0.815 243 A HN 0.491 nan 8.150 nan 0.000 0.443 244 Q N 0.137 119.937 119.800 0.001 0.000 2.083 244 Q HA -0.097 4.241 4.340 -0.003 0.000 0.198 244 Q C 2.182 178.226 176.000 0.074 0.000 0.969 244 Q CA 1.785 57.613 55.803 0.042 0.000 0.838 244 Q CB -0.213 28.511 28.738 -0.022 0.000 0.900 244 Q HN 0.564 nan 8.270 nan 0.000 0.436 245 S N 0.224 115.901 115.700 -0.038 0.000 2.368 245 S HA -0.115 4.354 4.470 -0.003 0.000 0.225 245 S C 1.978 176.684 174.600 0.177 0.000 1.030 245 S CA 1.693 59.866 58.200 -0.044 0.000 0.999 245 S CB -0.396 62.687 63.200 -0.195 0.000 0.844 245 S HN 0.473 nan 8.310 nan 0.000 0.459 246 T N 0.672 115.290 114.554 0.107 0.000 2.708 246 T HA -0.169 4.179 4.350 -0.003 0.000 0.266 246 T C 1.718 176.509 174.700 0.151 0.000 1.037 246 T CA 1.836 63.996 62.100 0.100 0.000 1.146 246 T CB -0.527 68.370 68.868 0.047 0.000 0.865 246 T HN 0.638 nan 8.240 nan 0.000 0.435 247 H N 0.821 119.945 119.070 0.090 0.000 2.390 247 H HA -0.063 4.491 4.556 -0.003 0.000 0.298 247 H C 1.902 177.312 175.328 0.136 0.000 1.106 247 H CA 1.600 57.707 56.048 0.099 0.000 1.297 247 H CB -0.485 29.332 29.762 0.092 0.000 1.375 247 H HN 0.168 nan 8.280 nan 0.000 0.509 248 V N 0.458 120.437 119.914 0.109 0.000 2.379 248 V HA -0.183 3.935 4.120 -0.003 0.000 0.245 248 V C 2.675 178.869 176.094 0.166 0.000 1.044 248 V CA 1.586 63.964 62.300 0.130 0.000 1.036 248 V CB -0.550 31.500 31.823 0.378 0.000 0.664 248 V HN 0.407 nan 8.190 nan 0.000 0.453 249 L N -0.565 120.804 121.223 0.242 0.000 2.131 249 L HA -0.168 4.170 4.340 -0.003 0.000 0.210 249 L C 2.306 179.315 176.870 0.231 0.000 1.092 249 L CA 1.352 56.337 54.840 0.243 0.000 0.759 249 L CB -0.479 41.676 42.059 0.160 0.000 0.903 249 L HN 0.312 nan 8.230 nan 0.000 0.435 250 L N -1.338 119.969 121.223 0.139 0.000 2.291 250 L HA -0.106 4.232 4.340 -0.003 0.000 0.214 250 L C 2.043 178.993 176.870 0.133 0.000 1.120 250 L CA 0.573 55.502 54.840 0.148 0.000 0.799 250 L CB -0.183 41.914 42.059 0.063 0.000 0.925 250 L HN 0.097 nan 8.230 nan 0.000 0.446 251 S N -1.280 114.452 115.700 0.055 0.000 2.597 251 S HA 0.055 4.523 4.470 -0.003 0.000 0.224 251 S C 0.683 175.322 174.600 0.066 0.000 0.955 251 S CA -0.144 58.073 58.200 0.028 0.000 0.933 251 S CB -0.079 63.086 63.200 -0.059 0.000 0.788 251 S HN 0.274 nan 8.310 nan 0.000 0.488 252 T N 4.232 118.857 114.554 0.118 0.000 2.867 252 T HA 0.059 4.407 4.350 -0.003 0.000 0.297 252 T C -1.558 173.173 174.700 0.053 0.000 0.989 252 T CA -0.805 61.358 62.100 0.105 0.000 1.159 252 T CB 0.815 69.787 68.868 0.174 0.000 0.928 252 T HN 0.096 nan 8.240 nan 0.000 0.538 253 P HA -0.148 nan 4.420 nan 0.000 0.216 253 P C 1.336 178.622 177.300 -0.024 0.000 1.154 253 P CA 0.979 64.078 63.100 -0.002 0.000 0.865 253 P CB 0.035 31.730 31.700 -0.009 0.000 0.789 254 A N -1.326 121.469 122.820 -0.042 0.000 2.172 254 A HA -0.052 4.266 4.320 -0.003 0.000 0.216 254 A C 1.796 179.324 177.584 -0.094 0.000 1.154 254 A CA 1.034 53.022 52.037 -0.081 0.000 0.701 254 A CB -1.191 17.735 19.000 -0.123 0.000 0.789 254 A HN 0.189 nan 8.150 nan 0.000 0.465 255 L N -0.402 120.790 121.223 -0.052 0.000 2.769 255 L HA 0.155 4.493 4.340 -0.003 0.000 0.240 255 L C -0.040 176.786 176.870 -0.074 0.000 1.163 255 L CA -0.429 54.364 54.840 -0.080 0.000 0.962 255 L CB -0.081 42.025 42.059 0.078 0.000 1.258 255 L HN 0.204 nan 8.230 nan 0.000 0.513 256 D N 1.370 121.743 120.400 -0.045 0.000 2.472 256 D HA 0.207 4.845 4.640 -0.003 0.000 0.248 256 D C 1.230 177.499 176.300 -0.052 0.000 1.174 256 D CA 0.990 54.975 54.000 -0.025 0.000 0.883 256 D CB 0.832 41.620 40.800 -0.020 0.000 1.149 256 D HN 0.297 nan 8.370 nan 0.000 0.488 257 A N 2.511 125.317 122.820 -0.024 0.000 2.945 257 A HA -0.230 4.089 4.320 -0.003 0.000 0.263 257 A C 1.648 179.182 177.584 -0.084 0.000 1.293 257 A CA 1.097 53.117 52.037 -0.028 0.000 0.944 257 A CB -1.940 17.044 19.000 -0.026 0.000 1.093 257 A HN 0.496 nan 8.150 nan 0.000 0.786 258 V N -1.613 118.180 119.914 -0.201 0.000 2.591 258 V HA 0.088 4.206 4.120 -0.003 0.000 0.249 258 V C 1.048 176.904 176.094 -0.397 0.000 1.053 258 V CA 1.737 63.803 62.300 -0.389 0.000 1.068 258 V CB -0.403 31.020 31.823 -0.666 0.000 0.689 258 V HN 0.523 nan 8.190 nan 0.000 0.462 259 F N 0.662 120.627 119.950 0.025 0.000 2.422 259 F HA 0.469 4.994 4.527 -0.003 0.000 0.333 259 F C 1.009 176.835 175.800 0.043 0.000 1.095 259 F CA -1.241 56.781 58.000 0.037 0.000 1.038 259 F CB 0.741 39.768 39.000 0.045 0.000 1.156 259 F HN -0.077 nan 8.300 nan 0.000 0.483 260 T N -1.770 112.949 114.554 0.276 0.000 2.860 260 T HA 0.084 4.432 4.350 -0.003 0.000 0.299 260 T C 0.835 175.649 174.700 0.191 0.000 1.045 260 T CA -0.701 61.509 62.100 0.184 0.000 1.071 260 T CB 0.778 69.746 68.868 0.168 0.000 0.985 260 T HN 0.502 nan 8.240 nan 0.000 0.537 261 D N 0.196 120.699 120.400 0.172 0.000 2.104 261 D HA -0.107 4.531 4.640 -0.003 0.000 0.194 261 D C 1.967 178.497 176.300 0.384 0.000 0.994 261 D CA 0.911 55.049 54.000 0.230 0.000 0.830 261 D CB -0.281 40.579 40.800 0.099 0.000 0.959 261 D HN 0.444 nan 8.370 nan 0.000 0.452 262 L N 1.328 122.796 121.223 0.408 0.000 2.079 262 L HA -0.171 4.167 4.340 -0.003 0.000 0.210 262 L C 1.946 178.829 176.870 0.021 0.000 1.081 262 L CA 1.711 56.655 54.840 0.172 0.000 0.752 262 L CB -0.313 41.823 42.059 0.129 0.000 0.896 262 L HN -0.044 nan 8.230 nan 0.000 0.433 263 E N -0.662 119.585 120.200 0.079 0.000 2.106 263 E HA -0.175 4.173 4.350 -0.003 0.000 0.192 263 E C 2.249 178.814 176.600 -0.059 0.000 0.984 263 E CA 1.412 57.820 56.400 0.013 0.000 0.806 263 E CB -0.123 29.616 29.700 0.064 0.000 0.750 263 E HN 0.550 nan 8.360 nan 0.000 0.458 264 I N 0.566 121.137 120.570 0.000 0.000 2.252 264 I HA -0.234 3.934 4.170 -0.003 0.000 0.245 264 I C 2.331 178.436 176.117 -0.019 0.000 1.102 264 I CA 0.415 61.707 61.300 -0.013 0.000 1.385 264 I CB -0.102 37.929 38.000 0.052 0.000 1.064 264 I HN 0.156 nan 8.210 nan 0.000 0.414 265 L N 1.297 122.501 121.223 -0.031 0.000 2.013 265 L HA -0.230 4.108 4.340 -0.003 0.000 0.212 265 L C 2.544 179.418 176.870 0.007 0.000 1.073 265 L CA 2.322 57.105 54.840 -0.095 0.000 0.753 265 L CB -0.766 41.079 42.059 -0.357 0.000 0.890 265 L HN 0.213 nan 8.230 nan 0.000 0.432 266 A N -0.870 121.920 122.820 -0.050 0.000 1.898 266 A HA -0.035 4.283 4.320 -0.003 0.000 0.216 266 A C 2.422 180.070 177.584 0.106 0.000 1.181 266 A CA 1.693 53.735 52.037 0.008 0.000 0.620 266 A CB -1.096 17.885 19.000 -0.031 0.000 0.819 266 A HN 0.579 nan 8.150 nan 0.000 0.442 267 A N -0.155 122.686 122.820 0.035 0.000 1.898 267 A HA -0.024 4.294 4.320 -0.003 0.000 0.216 267 A C 2.088 179.730 177.584 0.098 0.000 1.181 267 A CA 1.513 53.563 52.037 0.022 0.000 0.620 267 A CB -0.545 18.404 19.000 -0.085 0.000 0.819 267 A HN 0.471 nan 8.150 nan 0.000 0.442 268 I N -2.043 118.619 120.570 0.154 0.000 2.286 268 I HA -0.150 4.018 4.170 -0.003 0.000 0.245 268 I C 2.272 178.581 176.117 0.320 0.000 1.104 268 I CA 1.141 62.581 61.300 0.233 0.000 1.397 268 I CB -0.286 37.883 38.000 0.281 0.000 1.072 268 I HN 0.422 nan 8.210 nan 0.000 0.417 269 F N 1.841 121.945 119.950 0.256 0.000 2.134 269 F HA -0.248 4.277 4.527 -0.003 0.000 0.299 269 F C 2.457 178.350 175.800 0.155 0.000 1.097 269 F CA 1.450 59.599 58.000 0.249 0.000 1.264 269 F CB -0.290 38.886 39.000 0.292 0.000 1.001 269 F HN 0.012 nan 8.300 nan 0.000 0.479 270 A N 0.496 123.450 122.820 0.223 0.000 1.877 270 A HA -0.089 4.229 4.320 -0.003 0.000 0.216 270 A C 2.438 180.051 177.584 0.048 0.000 1.186 270 A CA 1.869 53.972 52.037 0.110 0.000 0.620 270 A CB -1.620 17.472 19.000 0.153 0.000 0.822 270 A HN 0.520 nan 8.150 nan 0.000 0.443 271 A N -0.072 122.785 122.820 0.061 0.000 1.883 271 A HA 0.082 4.400 4.320 -0.003 0.000 0.217 271 A C 2.512 180.162 177.584 0.110 0.000 1.186 271 A CA 2.358 54.434 52.037 0.065 0.000 0.624 271 A CB -1.086 17.928 19.000 0.024 0.000 0.822 271 A HN 1.153 nan 8.150 nan 0.000 0.444 272 A N 0.195 123.011 122.820 -0.006 0.000 1.972 272 A HA -0.037 4.281 4.320 -0.003 0.000 0.219 272 A C 2.033 179.559 177.584 -0.096 0.000 1.169 272 A CA 1.527 53.517 52.037 -0.078 0.000 0.635 272 A CB -0.702 18.239 19.000 -0.098 0.000 0.810 272 A HN 1.068 nan 8.150 nan 0.000 0.446 273 I N -3.475 116.977 120.570 -0.196 0.000 3.860 273 I HA 0.044 4.212 4.170 -0.003 0.000 0.319 273 I C 1.963 178.000 176.117 -0.133 0.000 1.279 273 I CA 0.744 61.924 61.300 -0.200 0.000 1.220 273 I CB -0.597 37.174 38.000 -0.382 0.000 1.027 273 I HN 0.495 nan 8.210 nan 0.000 0.428 274 H N 0.697 119.718 119.070 -0.081 0.000 2.518 274 H HA -0.120 4.434 4.556 -0.003 0.000 0.292 274 H C 0.063 175.276 175.328 -0.192 0.000 1.068 274 H CA 1.465 57.488 56.048 -0.041 0.000 1.275 274 H CB -0.078 29.683 29.762 -0.003 0.000 1.375 274 H HN 0.395 nan 8.280 nan 0.000 0.563 275 D N 0.981 120.838 120.400 -0.905 0.000 2.582 275 D HA 0.118 4.757 4.640 -0.003 0.000 0.246 275 D C -0.243 175.400 176.300 -1.096 0.000 1.334 275 D CA -0.269 53.028 54.000 -1.173 0.000 0.805 275 D CB 0.825 41.342 40.800 -0.472 0.000 1.087 275 D HN 0.116 nan 8.370 nan 0.000 0.499 276 V N 1.432 120.731 119.914 -1.026 0.000 2.673 276 V HA 0.041 4.159 4.120 -0.003 0.000 0.303 276 V C 0.575 176.293 176.094 -0.627 0.000 1.046 276 V CA 0.680 62.237 62.300 -1.239 0.000 1.126 276 V CB 0.836 32.164 31.823 -0.825 0.000 0.934 276 V HN 0.360 nan 8.190 nan 0.000 0.487 277 D N 3.353 123.379 120.400 -0.624 0.000 2.907 277 D HA -0.212 4.426 4.640 -0.003 0.000 0.226 277 D C 0.020 176.172 176.300 -0.247 0.000 1.141 277 D CA 1.067 54.880 54.000 -0.312 0.000 0.779 277 D CB -1.537 39.227 40.800 -0.059 0.000 1.095 277 D HN 0.853 nan 8.370 nan 0.000 0.430 278 H N 0.148 118.968 119.070 -0.417 0.000 2.899 278 H HA 0.176 4.730 4.556 -0.003 0.000 0.303 278 H C -1.461 173.743 175.328 -0.207 0.000 1.042 278 H CA -0.674 55.282 56.048 -0.154 0.000 1.479 278 H CB 1.296 30.971 29.762 -0.146 0.000 1.493 278 H HN 0.134 nan 8.280 nan 0.000 0.534 279 P HA 0.070 nan 4.420 nan 0.000 0.241 279 P C 0.623 178.115 177.300 0.320 0.000 1.191 279 P CA 1.154 64.436 63.100 0.304 0.000 0.771 279 P CB 0.567 32.403 31.700 0.227 0.000 0.929 280 G N -0.376 108.701 108.800 0.461 0.000 2.132 280 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.234 280 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.234 280 G C -0.013 175.002 174.900 0.193 0.000 0.989 280 G CA 0.028 45.294 45.100 0.276 0.000 0.676 280 G HN 0.550 nan 8.290 nan 0.000 0.522 281 V N -2.134 117.914 119.914 0.223 0.000 3.078 281 V HA 0.958 5.076 4.120 -0.003 0.000 0.311 281 V C 0.536 176.752 176.094 0.203 0.000 1.138 281 V CA -0.131 62.196 62.300 0.045 0.000 1.007 281 V CB 1.490 33.130 31.823 -0.304 0.000 1.045 281 V HN 1.417 nan 8.190 nan 0.000 0.432 282 S N 1.389 117.198 115.700 0.181 0.000 2.655 282 S HA 0.311 4.780 4.470 -0.003 0.000 0.265 282 S C 0.761 175.459 174.600 0.164 0.000 1.240 282 S CA -0.075 58.240 58.200 0.192 0.000 0.986 282 S CB 0.598 63.885 63.200 0.144 0.000 0.985 282 S HN 0.799 nan 8.310 nan 0.000 0.562 283 N N 0.631 119.396 118.700 0.109 0.000 2.104 283 N HA -0.133 4.605 4.740 -0.003 0.000 0.190 283 N C 1.720 177.286 175.510 0.093 0.000 1.024 283 N CA 1.511 54.606 53.050 0.076 0.000 0.853 283 N CB -0.776 37.738 38.487 0.046 0.000 1.008 283 N HN 0.754 nan 8.380 nan 0.000 0.424 284 Q N -0.099 119.761 119.800 0.100 0.000 2.167 284 Q HA 0.004 4.342 4.340 -0.003 0.000 0.202 284 Q C 1.773 177.839 176.000 0.110 0.000 0.970 284 Q CA 0.976 56.828 55.803 0.083 0.000 0.855 284 Q CB -0.455 28.321 28.738 0.064 0.000 0.911 284 Q HN 0.401 nan 8.270 nan 0.000 0.438 285 F N -0.374 119.589 119.950 0.022 0.000 2.146 285 F HA -0.087 4.437 4.527 -0.004 0.000 0.298 285 F C 1.432 177.247 175.800 0.025 0.000 1.096 285 F CA 1.132 59.149 58.000 0.028 0.000 1.275 285 F CB -0.009 39.020 39.000 0.047 0.000 1.008 285 F HN 0.081 nan 8.300 nan 0.000 0.480 286 L N -0.232 121.117 121.223 0.210 0.000 2.093 286 L HA -0.196 4.142 4.340 -0.003 0.000 0.208 286 L C 2.379 179.244 176.870 -0.008 0.000 1.085 286 L CA 1.206 56.108 54.840 0.103 0.000 0.755 286 L CB -0.579 41.552 42.059 0.120 0.000 0.904 286 L HN 0.179 nan 8.230 nan 0.000 0.435 287 I N -0.159 120.411 120.570 -0.000 0.000 2.233 287 I HA -0.241 3.927 4.170 -0.003 0.000 0.243 287 I C 2.071 178.150 176.117 -0.063 0.000 1.093 287 I CA 1.008 62.296 61.300 -0.019 0.000 1.380 287 I CB -0.339 37.662 38.000 0.002 0.000 1.067 287 I HN 0.297 nan 8.210 nan 0.000 0.413 288 N N 0.313 118.956 118.700 -0.094 0.000 2.309 288 N HA -0.115 4.623 4.740 -0.003 0.000 0.182 288 N C 1.705 177.101 175.510 -0.190 0.000 1.018 288 N CA 1.824 54.798 53.050 -0.127 0.000 0.876 288 N CB -0.466 37.946 38.487 -0.125 0.000 0.972 288 N HN 0.457 nan 8.380 nan 0.000 0.434 289 T N -2.209 112.177 114.554 -0.281 0.000 3.107 289 T HA 0.114 4.462 4.350 -0.003 0.000 0.249 289 T C 0.236 174.845 174.700 -0.151 0.000 1.096 289 T CA -0.344 61.585 62.100 -0.285 0.000 1.012 289 T CB -0.006 68.571 68.868 -0.486 0.000 0.977 289 T HN 0.047 nan 8.240 nan 0.000 0.527 290 N N 1.843 120.480 118.700 -0.106 0.000 2.754 290 N HA -0.161 4.577 4.740 -0.003 0.000 0.248 290 N C 0.169 175.650 175.510 -0.050 0.000 1.093 290 N CA 0.982 53.994 53.050 -0.064 0.000 0.699 290 N CB -2.173 36.281 38.487 -0.055 0.000 1.016 290 N HN 0.881 nan 8.380 nan 0.000 0.552 291 S N -0.645 115.028 115.700 -0.044 0.000 2.572 291 S HA 0.112 4.580 4.470 -0.003 0.000 0.267 291 S C 1.393 175.978 174.600 -0.026 0.000 1.361 291 S CA -0.296 57.894 58.200 -0.018 0.000 1.009 291 S CB 1.477 64.688 63.200 0.018 0.000 0.888 291 S HN 0.131 nan 8.310 nan 0.000 0.553 292 E N 0.599 120.781 120.200 -0.030 0.000 2.106 292 E HA -0.064 4.284 4.350 -0.003 0.000 0.192 292 E C 1.956 178.509 176.600 -0.079 0.000 0.984 292 E CA 0.940 57.307 56.400 -0.054 0.000 0.806 292 E CB -0.448 29.220 29.700 -0.054 0.000 0.750 292 E HN 0.675 nan 8.360 nan 0.000 0.458 293 L N 0.425 121.610 121.223 -0.064 0.000 2.056 293 L HA -0.140 4.198 4.340 -0.003 0.000 0.207 293 L C 2.509 179.395 176.870 0.027 0.000 1.078 293 L CA 1.086 55.898 54.840 -0.048 0.000 0.749 293 L CB -0.417 41.614 42.059 -0.047 0.000 0.901 293 L HN 0.064 nan 8.230 nan 0.000 0.433 294 A N -0.218 122.614 122.820 0.021 0.000 1.930 294 A HA -0.203 4.115 4.320 -0.003 0.000 0.217 294 A C 2.266 179.853 177.584 0.004 0.000 1.175 294 A CA 1.412 53.470 52.037 0.035 0.000 0.627 294 A CB -0.618 18.391 19.000 0.015 0.000 0.815 294 A HN 0.432 nan 8.150 nan 0.000 0.443 295 L N -1.247 119.954 121.223 -0.037 0.000 2.056 295 L HA -0.116 4.222 4.340 -0.003 0.000 0.207 295 L C 2.568 179.380 176.870 -0.097 0.000 1.078 295 L CA 1.901 56.708 54.840 -0.056 0.000 0.749 295 L CB -0.188 41.836 42.059 -0.059 0.000 0.901 295 L HN 0.539 nan 8.230 nan 0.000 0.433 296 M N -1.351 118.144 119.600 -0.176 0.000 2.175 296 M HA -0.228 4.250 4.480 -0.003 0.000 0.264 296 M C 0.972 177.009 176.300 -0.437 0.000 1.063 296 M CA 1.749 56.837 55.300 -0.352 0.000 1.119 296 M CB -0.000 32.271 32.600 -0.547 0.000 1.377 296 M HN 0.270 nan 8.290 nan 0.000 0.415 297 Y N 0.704 120.985 120.300 -0.032 0.000 2.555 297 Y HA 0.258 4.806 4.550 -0.003 0.000 0.259 297 Y C 0.354 176.242 175.900 -0.019 0.000 1.179 297 Y CA -0.686 57.400 58.100 -0.024 0.000 1.230 297 Y CB -0.288 38.155 38.460 -0.029 0.000 1.146 297 Y HN 0.340 nan 8.280 nan 0.000 0.526 298 N N 1.352 120.093 118.700 0.068 0.000 2.727 298 N HA -0.245 4.493 4.740 -0.003 0.000 0.249 298 N C -0.545 174.995 175.510 0.051 0.000 1.048 298 N CA 1.393 54.469 53.050 0.044 0.000 0.714 298 N CB -1.074 37.437 38.487 0.040 0.000 0.959 298 N HN 0.482 nan 8.380 nan 0.000 0.544 299 D N -2.065 118.369 120.400 0.057 0.000 3.059 299 D HA -0.228 4.410 4.640 -0.003 0.000 0.213 299 D C 0.195 176.520 176.300 0.042 0.000 1.144 299 D CA 1.860 55.886 54.000 0.043 0.000 0.975 299 D CB -0.761 40.053 40.800 0.023 0.000 1.125 299 D HN 0.742 nan 8.370 nan 0.000 0.412 300 E N 0.008 120.241 120.200 0.054 0.000 2.133 300 E HA 0.498 4.846 4.350 -0.003 0.000 0.274 300 E C -0.294 176.304 176.600 -0.004 0.000 0.930 300 E CA -0.469 55.948 56.400 0.029 0.000 0.770 300 E CB 0.923 30.642 29.700 0.032 0.000 1.104 300 E HN 0.015 nan 8.360 nan 0.000 0.403 301 S N 2.669 118.355 115.700 -0.023 0.000 3.410 301 S HA -0.176 4.292 4.470 -0.003 0.000 0.369 301 S C 1.238 175.748 174.600 -0.150 0.000 0.961 301 S CA 0.478 58.638 58.200 -0.067 0.000 1.248 301 S CB -1.491 61.668 63.200 -0.068 0.000 0.914 301 S HN 0.488 nan 8.310 nan 0.000 0.497 302 V N 0.498 120.356 119.914 -0.092 0.000 2.252 302 V HA -0.263 3.855 4.120 -0.003 0.000 0.249 302 V C 2.205 178.154 176.094 -0.241 0.000 1.056 302 V CA 2.534 64.777 62.300 -0.096 0.000 1.022 302 V CB -0.465 31.372 31.823 0.022 0.000 0.641 302 V HN 0.690 nan 8.190 nan 0.000 0.445 303 L N -0.690 120.385 121.223 -0.247 0.000 2.109 303 L HA -0.134 4.204 4.340 -0.003 0.000 0.207 303 L C 2.564 178.934 176.870 -0.833 0.000 1.086 303 L CA 1.277 55.838 54.840 -0.466 0.000 0.760 303 L CB -0.504 41.291 42.059 -0.441 0.000 0.910 303 L HN 0.307 nan 8.230 nan 0.000 0.437 304 E N -0.128 119.794 120.200 -0.464 0.000 2.072 304 E HA -0.162 4.186 4.350 -0.003 0.000 0.191 304 E C 1.993 178.430 176.600 -0.272 0.000 0.985 304 E CA 0.784 57.029 56.400 -0.258 0.000 0.801 304 E CB -0.170 29.501 29.700 -0.049 0.000 0.750 304 E HN 0.313 nan 8.360 nan 0.000 0.452 305 N N 0.012 118.468 118.700 -0.407 0.000 2.084 305 N HA -0.189 4.549 4.740 -0.003 0.000 0.190 305 N C 1.813 177.049 175.510 -0.456 0.000 1.030 305 N CA 1.281 54.015 53.050 -0.527 0.000 0.849 305 N CB -0.285 37.587 38.487 -1.026 0.000 1.012 305 N HN 0.242 nan 8.380 nan 0.000 0.423 306 H N 0.440 119.134 119.070 -0.627 0.000 2.387 306 H HA -0.041 4.513 4.556 -0.003 0.000 0.299 306 H C 1.694 176.953 175.328 -0.115 0.000 1.090 306 H CA 1.947 57.858 56.048 -0.228 0.000 1.332 306 H CB -0.328 29.347 29.762 -0.146 0.000 1.386 306 H HN 0.462 nan 8.280 nan 0.000 0.516 307 H N -0.843 118.102 119.070 -0.208 0.000 2.387 307 H HA -0.054 4.500 4.556 -0.003 0.000 0.299 307 H C 2.395 177.644 175.328 -0.131 0.000 1.090 307 H CA 0.991 56.886 56.048 -0.254 0.000 1.332 307 H CB 0.127 29.788 29.762 -0.168 0.000 1.386 307 H HN 0.260 nan 8.280 nan 0.000 0.516 308 L N 0.199 121.474 121.223 0.086 0.000 2.056 308 L HA -0.131 4.207 4.340 -0.003 0.000 0.207 308 L C 2.803 179.824 176.870 0.250 0.000 1.078 308 L CA 0.729 55.693 54.840 0.206 0.000 0.749 308 L CB -0.327 41.842 42.059 0.184 0.000 0.901 308 L HN 0.342 nan 8.230 nan 0.000 0.433 309 A N -0.515 122.389 122.820 0.140 0.000 1.902 309 A HA -0.145 4.174 4.320 -0.003 0.000 0.217 309 A C 2.289 179.953 177.584 0.133 0.000 1.181 309 A CA 1.737 53.884 52.037 0.182 0.000 0.623 309 A CB -0.768 18.377 19.000 0.241 0.000 0.818 309 A HN 0.197 nan 8.150 nan 0.000 0.443 310 V N -0.179 119.725 119.914 -0.016 0.000 2.427 310 V HA -0.137 3.981 4.120 -0.003 0.000 0.248 310 V C 2.770 178.822 176.094 -0.070 0.000 1.051 310 V CA 1.845 64.083 62.300 -0.104 0.000 1.048 310 V CB -1.324 30.329 31.823 -0.282 0.000 0.666 310 V HN 0.608 nan 8.190 nan 0.000 0.456 311 G N -1.071 107.721 108.800 -0.013 0.000 2.408 311 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.217 311 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.217 311 G C 1.461 176.443 174.900 0.135 0.000 1.150 311 G CA 0.554 45.666 45.100 0.021 0.000 0.776 311 G HN 0.468 nan 8.290 nan 0.000 0.542 312 F N 0.597 120.677 119.950 0.216 0.000 2.335 312 F HA 0.236 4.761 4.527 -0.003 0.000 0.296 312 F C 2.626 178.516 175.800 0.149 0.000 1.091 312 F CA 0.874 59.006 58.000 0.220 0.000 1.399 312 F CB 0.122 39.225 39.000 0.171 0.000 1.067 312 F HN -0.013 nan 8.300 nan 0.000 0.520 313 K N 0.329 120.877 120.400 0.247 0.000 2.147 313 K HA -0.123 4.196 4.320 -0.003 0.000 0.205 313 K C 1.809 178.473 176.600 0.105 0.000 1.049 313 K CA 1.073 57.449 56.287 0.148 0.000 0.936 313 K CB -0.319 32.237 32.500 0.093 0.000 0.722 313 K HN 0.263 nan 8.250 nan 0.000 0.446 314 L N 0.705 121.975 121.223 0.078 0.000 2.456 314 L HA -0.110 4.229 4.340 -0.003 0.000 0.224 314 L C 1.685 178.691 176.870 0.227 0.000 1.148 314 L CA 0.541 55.416 54.840 0.059 0.000 0.825 314 L CB -0.191 41.794 42.059 -0.123 0.000 0.937 314 L HN 0.179 nan 8.230 nan 0.000 0.450 315 L N -1.111 120.255 121.223 0.239 0.000 2.492 315 L HA -0.053 4.285 4.340 -0.003 0.000 0.223 315 L C 2.476 179.411 176.870 0.109 0.000 1.132 315 L CA 0.086 55.008 54.840 0.136 0.000 0.850 315 L CB -0.283 41.815 42.059 0.066 0.000 0.966 315 L HN 0.264 nan 8.230 nan 0.000 0.454 316 Q N 0.498 120.371 119.800 0.120 0.000 2.124 316 Q HA -0.103 4.235 4.340 -0.003 0.000 0.202 316 Q C 0.560 176.606 176.000 0.077 0.000 0.977 316 Q CA 1.049 56.910 55.803 0.096 0.000 0.850 316 Q CB -0.064 28.729 28.738 0.091 0.000 0.901 316 Q HN 0.411 nan 8.270 nan 0.000 0.429 317 E N 0.293 120.540 120.200 0.078 0.000 2.354 317 E HA -0.005 4.343 4.350 -0.003 0.000 0.269 317 E C 0.656 177.304 176.600 0.080 0.000 1.036 317 E CA -0.004 56.441 56.400 0.075 0.000 0.876 317 E CB 1.025 30.769 29.700 0.074 0.000 1.009 317 E HN 0.063 nan 8.360 nan 0.000 0.416 318 E N 1.853 122.097 120.200 0.073 0.000 2.049 318 E HA -0.286 4.062 4.350 -0.003 0.000 0.198 318 E C 1.310 177.947 176.600 0.062 0.000 1.007 318 E CA 1.367 57.801 56.400 0.056 0.000 0.809 318 E CB -0.070 29.657 29.700 0.044 0.000 0.749 318 E HN 0.572 nan 8.360 nan 0.000 0.450 319 H N -1.295 117.788 119.070 0.022 0.000 2.568 319 H HA -0.029 4.525 4.556 -0.003 0.000 0.281 319 H C 0.620 175.963 175.328 0.025 0.000 1.028 319 H CA 1.162 57.222 56.048 0.020 0.000 1.199 319 H CB 0.057 29.828 29.762 0.014 0.000 1.352 319 H HN 0.291 nan 8.280 nan 0.000 0.605 320 C N -0.388 119.007 119.300 0.159 0.000 3.491 320 C HA 0.102 4.561 4.460 -0.003 0.000 0.298 320 C C 0.633 175.658 174.990 0.058 0.000 1.424 320 C CA -0.730 58.384 59.018 0.160 0.000 1.772 320 C CB 0.147 28.005 27.740 0.196 0.000 2.447 320 C HN 0.329 nan 8.230 nan 0.000 0.670 321 D N 2.410 122.805 120.400 -0.007 0.000 2.508 321 D HA 0.128 4.766 4.640 -0.003 0.000 0.224 321 D C 1.342 177.524 176.300 -0.196 0.000 1.171 321 D CA -0.143 53.796 54.000 -0.101 0.000 1.006 321 D CB -0.088 40.699 40.800 -0.021 0.000 1.073 321 D HN 0.615 nan 8.370 nan 0.000 0.513 322 I N -1.168 119.135 120.570 -0.446 0.000 3.083 322 I HA -0.035 4.133 4.170 -0.003 0.000 0.273 322 I C 0.197 176.041 176.117 -0.455 0.000 1.297 322 I CA 0.589 61.606 61.300 -0.471 0.000 1.452 322 I CB -0.303 37.293 38.000 -0.673 0.000 1.078 322 I HN 0.009 nan 8.210 nan 0.000 0.484 323 F N 0.504 120.367 119.950 -0.145 0.000 2.668 323 F HA 0.367 4.892 4.527 -0.003 0.000 0.301 323 F C 1.842 177.610 175.800 -0.054 0.000 1.106 323 F CA -0.523 57.396 58.000 -0.134 0.000 1.289 323 F CB -0.260 38.605 39.000 -0.225 0.000 1.006 323 F HN 0.032 nan 8.300 nan 0.000 0.535 324 M N 0.362 120.012 119.600 0.084 0.000 2.202 324 M HA -0.217 4.261 4.480 -0.003 0.000 0.262 324 M C 0.969 177.319 176.300 0.083 0.000 1.063 324 M CA 1.720 57.062 55.300 0.069 0.000 1.097 324 M CB -0.039 32.582 32.600 0.035 0.000 1.382 324 M HN 0.042 nan 8.290 nan 0.000 0.413 325 N N 0.133 118.898 118.700 0.107 0.000 2.280 325 N HA 0.195 4.934 4.740 -0.003 0.000 0.192 325 N C 0.079 175.669 175.510 0.132 0.000 1.109 325 N CA 0.126 53.241 53.050 0.109 0.000 0.855 325 N CB 0.156 38.709 38.487 0.109 0.000 0.974 325 N HN 0.326 nan 8.380 nan 0.000 0.482 326 L N 1.296 122.605 121.223 0.144 0.000 2.483 326 L HA 0.080 4.418 4.340 -0.003 0.000 0.275 326 L C 0.811 177.730 176.870 0.081 0.000 1.220 326 L CA 0.456 55.372 54.840 0.126 0.000 0.833 326 L CB 0.061 42.144 42.059 0.039 0.000 1.102 326 L HN -0.018 nan 8.230 nan 0.000 0.490 327 T N 1.491 116.087 114.554 0.070 0.000 2.813 327 T HA 0.012 4.360 4.350 -0.003 0.000 0.297 327 T C 1.177 175.893 174.700 0.026 0.000 1.036 327 T CA -0.524 61.603 62.100 0.045 0.000 1.044 327 T CB 1.289 70.180 68.868 0.038 0.000 0.993 327 T HN 0.574 nan 8.240 nan 0.000 0.535 328 K N 1.030 121.441 120.400 0.019 0.000 2.044 328 K HA -0.213 4.105 4.320 -0.003 0.000 0.210 328 K C 2.169 178.766 176.600 -0.005 0.000 1.049 328 K CA 1.802 58.094 56.287 0.009 0.000 0.927 328 K CB -0.164 32.340 32.500 0.008 0.000 0.713 328 K HN 0.448 nan 8.250 nan 0.000 0.443 329 K N 0.952 121.350 120.400 -0.004 0.000 2.044 329 K HA -0.198 4.120 4.320 -0.003 0.000 0.210 329 K C 2.161 178.746 176.600 -0.024 0.000 1.049 329 K CA 1.907 58.185 56.287 -0.016 0.000 0.927 329 K CB -0.046 32.449 32.500 -0.009 0.000 0.713 329 K HN 0.257 nan 8.250 nan 0.000 0.443 330 Q N -0.195 119.598 119.800 -0.011 0.000 2.084 330 Q HA -0.152 4.186 4.340 -0.003 0.000 0.202 330 Q C 2.300 178.249 176.000 -0.086 0.000 0.978 330 Q CA 1.594 57.381 55.803 -0.028 0.000 0.844 330 Q CB -0.110 28.636 28.738 0.013 0.000 0.898 330 Q HN 0.302 nan 8.270 nan 0.000 0.426 331 R N 0.521 120.978 120.500 -0.071 0.000 2.083 331 R HA -0.194 4.144 4.340 -0.003 0.000 0.237 331 R C 2.367 178.620 176.300 -0.079 0.000 1.137 331 R CA 1.567 57.613 56.100 -0.090 0.000 0.951 331 R CB -0.270 30.019 30.300 -0.018 0.000 0.851 331 R HN 0.345 nan 8.270 nan 0.000 0.434 332 Q N -0.003 119.762 119.800 -0.058 0.000 2.061 332 Q HA -0.168 4.170 4.340 -0.003 0.000 0.204 332 Q C 1.672 177.629 176.000 -0.071 0.000 0.984 332 Q CA 2.251 58.017 55.803 -0.062 0.000 0.846 332 Q CB 0.036 28.741 28.738 -0.054 0.000 0.902 332 Q HN 0.299 nan 8.270 nan 0.000 0.421 333 T N 1.589 116.098 114.554 -0.074 0.000 2.708 333 T HA -0.156 4.192 4.350 -0.003 0.000 0.266 333 T C 1.790 176.464 174.700 -0.043 0.000 1.037 333 T CA 1.243 63.301 62.100 -0.070 0.000 1.146 333 T CB -0.317 68.513 68.868 -0.063 0.000 0.865 333 T HN 0.327 nan 8.240 nan 0.000 0.435 334 L N 0.769 121.934 121.223 -0.097 0.000 2.046 334 L HA -0.096 4.242 4.340 -0.003 0.000 0.208 334 L C 2.746 179.600 176.870 -0.027 0.000 1.077 334 L CA 1.595 56.352 54.840 -0.139 0.000 0.747 334 L CB -0.238 41.593 42.059 -0.379 0.000 0.896 334 L HN 0.105 nan 8.230 nan 0.000 0.432 335 R N 0.069 120.563 120.500 -0.010 0.000 2.080 335 R HA -0.253 4.085 4.340 -0.003 0.000 0.236 335 R C 2.496 178.803 176.300 0.011 0.000 1.137 335 R CA 2.116 58.233 56.100 0.029 0.000 0.943 335 R CB -0.323 29.891 30.300 -0.144 0.000 0.846 335 R HN 0.330 nan 8.270 nan 0.000 0.431 336 K N 0.209 120.605 120.400 -0.007 0.000 2.032 336 K HA -0.191 4.127 4.320 -0.003 0.000 0.209 336 K C 2.143 178.800 176.600 0.095 0.000 1.048 336 K CA 2.001 58.304 56.287 0.025 0.000 0.927 336 K CB -0.098 32.408 32.500 0.011 0.000 0.712 336 K HN 0.247 nan 8.250 nan 0.000 0.441 337 M N 0.433 120.105 119.600 0.121 0.000 2.086 337 M HA -0.172 4.306 4.480 -0.003 0.000 0.261 337 M C 2.259 178.633 176.300 0.123 0.000 1.067 337 M CA 1.399 56.781 55.300 0.137 0.000 1.116 337 M CB -0.237 32.436 32.600 0.122 0.000 1.348 337 M HN 0.019 nan 8.290 nan 0.000 0.407 338 V N 0.541 120.555 119.914 0.167 0.000 2.358 338 V HA -0.248 3.870 4.120 -0.003 0.000 0.246 338 V C 2.212 178.444 176.094 0.230 0.000 1.047 338 V CA 1.578 64.028 62.300 0.250 0.000 1.035 338 V CB -0.496 31.590 31.823 0.440 0.000 0.658 338 V HN 0.395 nan 8.190 nan 0.000 0.452 339 I N 0.135 120.818 120.570 0.188 0.000 2.127 339 I HA -0.264 3.904 4.170 -0.003 0.000 0.241 339 I C 2.516 178.686 176.117 0.088 0.000 1.075 339 I CA 2.027 63.399 61.300 0.121 0.000 1.334 339 I CB -0.424 37.598 38.000 0.038 0.000 1.040 339 I HN 0.377 nan 8.210 nan 0.000 0.405 340 D N 0.792 121.239 120.400 0.078 0.000 2.106 340 D HA -0.228 4.410 4.640 -0.003 0.000 0.191 340 D C 2.328 178.657 176.300 0.048 0.000 0.997 340 D CA 1.800 55.834 54.000 0.057 0.000 0.834 340 D CB -0.097 40.744 40.800 0.068 0.000 0.956 340 D HN 0.215 nan 8.370 nan 0.000 0.448 341 M N -0.148 119.488 119.600 0.060 0.000 2.080 341 M HA -0.174 4.305 4.480 -0.003 0.000 0.260 341 M C 2.463 178.798 176.300 0.059 0.000 1.068 341 M CA 1.089 56.416 55.300 0.045 0.000 1.109 341 M CB -0.320 32.310 32.600 0.049 0.000 1.342 341 M HN -0.035 nan 8.290 nan 0.000 0.405 342 V N 0.704 120.678 119.914 0.100 0.000 2.358 342 V HA -0.228 3.890 4.120 -0.003 0.000 0.246 342 V C 2.320 178.475 176.094 0.101 0.000 1.047 342 V CA 1.481 63.858 62.300 0.128 0.000 1.035 342 V CB -0.659 31.267 31.823 0.171 0.000 0.658 342 V HN 0.453 nan 8.190 nan 0.000 0.452 343 L N 0.456 121.718 121.223 0.065 0.000 2.127 343 L HA -0.160 4.178 4.340 -0.003 0.000 0.211 343 L C 2.570 179.454 176.870 0.022 0.000 1.089 343 L CA 1.439 56.298 54.840 0.031 0.000 0.757 343 L CB -0.730 41.336 42.059 0.012 0.000 0.899 343 L HN 0.371 nan 8.230 nan 0.000 0.434 344 A N -0.217 122.610 122.820 0.013 0.000 2.216 344 A HA -0.143 4.175 4.320 -0.003 0.000 0.214 344 A C 2.253 179.817 177.584 -0.033 0.000 1.160 344 A CA 1.636 53.654 52.037 -0.033 0.000 0.725 344 A CB -0.782 18.193 19.000 -0.043 0.000 0.784 344 A HN 0.536 nan 8.150 nan 0.000 0.472 345 T N -2.594 111.997 114.554 0.061 0.000 3.113 345 T HA 0.006 4.354 4.350 -0.003 0.000 0.256 345 T C 0.531 175.331 174.700 0.166 0.000 1.131 345 T CA 0.398 62.590 62.100 0.153 0.000 1.074 345 T CB -0.398 68.583 68.868 0.188 0.000 0.944 345 T HN 0.311 nan 8.240 nan 0.000 0.516 346 D N 1.382 121.839 120.400 0.095 0.000 2.382 346 D HA 0.050 4.688 4.640 -0.003 0.000 0.259 346 D C 1.181 177.540 176.300 0.097 0.000 1.224 346 D CA -0.313 53.741 54.000 0.090 0.000 0.894 346 D CB 0.630 41.455 40.800 0.042 0.000 1.127 346 D HN -0.032 nan 8.370 nan 0.000 0.487 347 M N 2.579 122.267 119.600 0.148 0.000 2.358 347 M HA -0.154 4.324 4.480 -0.003 0.000 0.264 347 M C 1.979 178.369 176.300 0.150 0.000 1.064 347 M CA 0.835 56.243 55.300 0.179 0.000 1.093 347 M CB -1.195 31.516 32.600 0.184 0.000 1.401 347 M HN 0.536 nan 8.290 nan 0.000 0.440 348 S N -0.324 115.436 115.700 0.101 0.000 2.507 348 S HA -0.061 4.407 4.470 -0.003 0.000 0.235 348 S C 1.353 175.988 174.600 0.059 0.000 0.988 348 S CA 0.629 58.876 58.200 0.078 0.000 0.944 348 S CB -0.116 63.116 63.200 0.053 0.000 0.762 348 S HN 0.324 nan 8.310 nan 0.000 0.526 349 K N 0.379 120.805 120.400 0.043 0.000 2.373 349 K HA 0.199 4.517 4.320 -0.003 0.000 0.202 349 K C 1.167 177.746 176.600 -0.035 0.000 1.025 349 K CA 0.308 56.590 56.287 -0.008 0.000 1.115 349 K CB -0.423 32.052 32.500 -0.040 0.000 0.858 349 K HN 0.649 nan 8.250 nan 0.000 0.525 350 H N 1.722 120.755 119.070 -0.061 0.000 2.293 350 H HA 0.014 4.568 4.556 -0.003 0.000 0.300 350 H C 1.790 177.120 175.328 0.003 0.000 1.082 350 H CA 1.833 57.852 56.048 -0.048 0.000 1.308 350 H CB 0.210 30.048 29.762 0.127 0.000 1.375 350 H HN -0.132 nan 8.280 nan 0.000 0.495 351 M N 0.028 119.524 119.600 -0.173 0.000 2.117 351 M HA -0.147 4.331 4.480 -0.003 0.000 0.262 351 M C 2.635 178.840 176.300 -0.158 0.000 1.065 351 M CA 1.714 56.890 55.300 -0.208 0.000 1.114 351 M CB -1.301 31.278 32.600 -0.034 0.000 1.361 351 M HN 0.485 nan 8.290 nan 0.000 0.408 352 S N 0.275 115.915 115.700 -0.100 0.000 2.406 352 S HA -0.093 4.375 4.470 -0.003 0.000 0.228 352 S C 1.900 176.444 174.600 -0.093 0.000 1.020 352 S CA 0.651 58.806 58.200 -0.075 0.000 0.965 352 S CB -0.127 63.045 63.200 -0.046 0.000 0.798 352 S HN 0.323 nan 8.310 nan 0.000 0.488 353 L N 0.996 122.142 121.223 -0.128 0.000 2.109 353 L HA 0.213 4.551 4.340 -0.003 0.000 0.207 353 L C 2.181 178.990 176.870 -0.102 0.000 1.086 353 L CA 1.331 56.100 54.840 -0.119 0.000 0.760 353 L CB -0.828 41.125 42.059 -0.178 0.000 0.910 353 L HN 0.450 nan 8.230 nan 0.000 0.437 354 L N -0.654 120.469 121.223 -0.166 0.000 2.109 354 L HA 0.015 4.353 4.340 -0.003 0.000 0.207 354 L C 2.457 179.273 176.870 -0.089 0.000 1.086 354 L CA 1.917 56.674 54.840 -0.138 0.000 0.760 354 L CB -1.024 40.873 42.059 -0.269 0.000 0.910 354 L HN 0.208 nan 8.230 nan 0.000 0.437 355 A N -0.670 122.095 122.820 -0.092 0.000 1.877 355 A HA -0.261 4.057 4.320 -0.003 0.000 0.216 355 A C 2.010 179.569 177.584 -0.041 0.000 1.186 355 A CA 2.095 54.098 52.037 -0.056 0.000 0.620 355 A CB -1.023 17.948 19.000 -0.049 0.000 0.822 355 A HN 0.533 nan 8.150 nan 0.000 0.443 356 D N -0.972 119.403 120.400 -0.042 0.000 2.144 356 D HA -0.097 4.541 4.640 -0.003 0.000 0.200 356 D C 1.757 178.043 176.300 -0.023 0.000 0.978 356 D CA 0.973 54.956 54.000 -0.030 0.000 0.833 356 D CB -0.069 40.713 40.800 -0.029 0.000 0.961 356 D HN 0.319 nan 8.370 nan 0.000 0.470 357 L N 0.917 122.127 121.223 -0.021 0.000 2.093 357 L HA -0.071 4.267 4.340 -0.003 0.000 0.208 357 L C 1.650 178.510 176.870 -0.018 0.000 1.085 357 L CA 1.688 56.524 54.840 -0.006 0.000 0.755 357 L CB -0.161 41.910 42.059 0.020 0.000 0.904 357 L HN -0.144 nan 8.230 nan 0.000 0.435 358 K N -1.459 118.926 120.400 -0.024 0.000 2.147 358 K HA -0.113 4.205 4.320 -0.003 0.000 0.205 358 K C 1.883 178.466 176.600 -0.027 0.000 1.049 358 K CA 1.654 57.925 56.287 -0.026 0.000 0.936 358 K CB -0.205 32.279 32.500 -0.025 0.000 0.722 358 K HN 0.354 nan 8.250 nan 0.000 0.446 359 T N 1.397 115.936 114.554 -0.025 0.000 2.777 359 T HA -0.127 4.221 4.350 -0.003 0.000 0.266 359 T C 1.708 176.391 174.700 -0.028 0.000 1.040 359 T CA 1.182 63.267 62.100 -0.024 0.000 1.141 359 T CB -0.065 68.790 68.868 -0.021 0.000 0.868 359 T HN 0.246 nan 8.240 nan 0.000 0.444 360 M N 0.813 120.395 119.600 -0.029 0.000 2.213 360 M HA -0.057 4.421 4.480 -0.003 0.000 0.263 360 M C 1.905 178.176 176.300 -0.049 0.000 1.062 360 M CA 1.258 56.537 55.300 -0.035 0.000 1.105 360 M CB -0.133 32.449 32.600 -0.030 0.000 1.385 360 M HN 0.040 nan 8.290 nan 0.000 0.417 361 V N 0.475 120.358 119.914 -0.053 0.000 2.548 361 V HA -0.199 3.919 4.120 -0.003 0.000 0.249 361 V C 1.947 178.009 176.094 -0.054 0.000 1.055 361 V CA 1.849 64.110 62.300 -0.066 0.000 1.065 361 V CB -0.673 31.110 31.823 -0.067 0.000 0.681 361 V HN 0.520 nan 8.190 nan 0.000 0.462 362 E N 0.465 120.641 120.200 -0.041 0.000 2.077 362 E HA -0.179 4.169 4.350 -0.003 0.000 0.193 362 E C 2.008 178.587 176.600 -0.034 0.000 0.989 362 E CA 1.840 58.219 56.400 -0.034 0.000 0.800 362 E CB -0.165 29.519 29.700 -0.026 0.000 0.746 362 E HN 0.747 nan 8.360 nan 0.000 0.452 363 T N -0.925 113.608 114.554 -0.035 0.000 3.145 363 T HA 0.086 4.434 4.350 -0.003 0.000 0.255 363 T C 0.553 175.228 174.700 -0.042 0.000 1.039 363 T CA -0.485 61.595 62.100 -0.034 0.000 0.928 363 T CB 0.138 68.990 68.868 -0.028 0.000 1.029 363 T HN -0.132 nan 8.240 nan 0.000 0.554 364 K N 2.529 122.898 120.400 -0.052 0.000 2.484 364 K HA 0.029 4.347 4.320 -0.003 0.000 0.280 364 K C -0.790 175.774 176.600 -0.060 0.000 1.013 364 K CA 0.448 56.695 56.287 -0.065 0.000 1.029 364 K CB 0.364 32.815 32.500 -0.082 0.000 0.902 364 K HN 0.413 nan 8.250 nan 0.000 0.481 365 K N 3.395 123.757 120.400 -0.063 0.000 2.376 365 K HA 0.306 4.624 4.320 -0.003 0.000 0.257 365 K C -0.738 175.821 176.600 -0.068 0.000 0.939 365 K CA -0.970 55.282 56.287 -0.058 0.000 0.809 365 K CB 2.179 34.649 32.500 -0.049 0.000 1.121 365 K HN 0.450 nan 8.250 nan 0.000 0.425 366 V N 0.940 120.815 119.914 -0.065 0.000 2.555 366 V HA 0.531 4.649 4.120 -0.003 0.000 0.302 366 V C 0.055 176.115 176.094 -0.057 0.000 1.038 366 V CA -0.226 62.032 62.300 -0.069 0.000 0.887 366 V CB 1.613 33.392 31.823 -0.075 0.000 0.991 366 V HN 0.954 nan 8.190 nan 0.000 0.434 367 T N 2.616 117.136 114.554 -0.057 0.000 2.814 367 T HA 0.323 4.671 4.350 -0.003 0.000 0.284 367 T C 1.318 175.994 174.700 -0.041 0.000 0.998 367 T CA 0.288 62.359 62.100 -0.047 0.000 0.935 367 T CB 0.827 69.666 68.868 -0.048 0.000 1.167 367 T HN 0.982 nan 8.240 nan 0.000 0.545 368 S N 0.544 116.223 115.700 -0.035 0.000 2.380 368 S HA -0.144 4.325 4.470 -0.003 0.000 0.229 368 S C 2.034 176.616 174.600 -0.031 0.000 1.043 368 S CA 1.584 59.766 58.200 -0.030 0.000 1.038 368 S CB -0.845 62.339 63.200 -0.026 0.000 0.872 368 S HN 0.712 nan 8.310 nan 0.000 0.456 369 S N -0.135 115.545 115.700 -0.034 0.000 2.650 369 S HA 0.374 4.842 4.470 -0.003 0.000 0.219 369 S C 1.272 175.849 174.600 -0.037 0.000 0.960 369 S CA 0.456 58.636 58.200 -0.033 0.000 0.925 369 S CB -0.169 63.012 63.200 -0.032 0.000 0.775 369 S HN 0.863 nan 8.310 nan 0.000 0.525 370 G N 0.794 109.569 108.800 -0.043 0.000 2.160 370 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.244 370 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.244 370 G C -0.134 174.730 174.900 -0.060 0.000 1.022 370 G CA 0.169 45.240 45.100 -0.048 0.000 0.741 370 G HN 0.440 nan 8.290 nan 0.000 0.508 371 V N 0.747 120.621 119.914 -0.067 0.000 2.735 371 V HA 0.591 4.709 4.120 -0.003 0.000 0.310 371 V C 1.015 177.050 176.094 -0.099 0.000 1.061 371 V CA -1.188 61.061 62.300 -0.085 0.000 0.913 371 V CB 1.992 33.765 31.823 -0.083 0.000 1.005 371 V HN 0.337 nan 8.190 nan 0.000 0.428 372 L N 3.589 124.738 121.223 -0.124 0.000 2.514 372 L HA 0.121 4.459 4.340 -0.003 0.000 0.280 372 L C -0.206 176.587 176.870 -0.128 0.000 1.223 372 L CA 0.009 54.771 54.840 -0.130 0.000 0.864 372 L CB 0.222 42.186 42.059 -0.158 0.000 1.118 372 L HN 0.445 nan 8.230 nan 0.000 0.494 373 L N 5.193 126.354 121.223 -0.103 0.000 2.255 373 L HA 0.390 4.728 4.340 -0.003 0.000 0.289 373 L C -0.591 176.226 176.870 -0.088 0.000 1.046 373 L CA 0.238 55.025 54.840 -0.089 0.000 0.816 373 L CB 0.651 42.671 42.059 -0.065 0.000 1.197 373 L HN 0.368 nan 8.230 nan 0.000 0.427 374 L N 5.402 126.566 121.223 -0.098 0.000 2.324 374 L HA 0.321 4.659 4.340 -0.003 0.000 0.274 374 L C 0.675 177.517 176.870 -0.047 0.000 1.012 374 L CA -0.709 54.084 54.840 -0.079 0.000 0.859 374 L CB 1.210 43.201 42.059 -0.113 0.000 1.224 374 L HN 0.546 nan 8.230 nan 0.000 0.429 375 D N 1.769 122.152 120.400 -0.028 0.000 2.269 375 D HA -0.202 4.436 4.640 -0.003 0.000 0.191 375 D C 0.693 177.001 176.300 0.012 0.000 1.007 375 D CA 1.975 55.970 54.000 -0.009 0.000 0.855 375 D CB 0.170 40.968 40.800 -0.002 0.000 0.979 375 D HN 0.575 nan 8.370 nan 0.000 0.452 376 N N -4.007 114.712 118.700 0.031 0.000 3.344 376 N HA 0.076 4.815 4.740 -0.003 0.000 0.296 376 N C 0.121 175.695 175.510 0.106 0.000 1.571 376 N CA -0.640 52.456 53.050 0.077 0.000 0.844 376 N CB -0.289 38.251 38.487 0.089 0.000 1.718 376 N HN -0.088 nan 8.380 nan 0.000 0.589 377 Y N 0.684 121.006 120.300 0.037 0.000 2.038 377 Y HA -0.340 4.208 4.550 -0.003 0.000 0.266 377 Y C 1.909 177.839 175.900 0.050 0.000 1.220 377 Y CA 3.219 61.348 58.100 0.049 0.000 1.107 377 Y CB -1.001 37.481 38.460 0.036 0.000 0.932 377 Y HN 0.607 nan 8.280 nan 0.000 0.500 378 T N 0.132 114.707 114.554 0.036 0.000 2.665 378 T HA -0.235 4.113 4.350 -0.003 0.000 0.268 378 T C 1.466 176.107 174.700 -0.098 0.000 1.035 378 T CA 1.644 63.715 62.100 -0.048 0.000 1.151 378 T CB -0.460 68.430 68.868 0.037 0.000 0.862 378 T HN 0.460 nan 8.240 nan 0.000 0.438 379 D N 0.863 121.234 120.400 -0.048 0.000 2.117 379 D HA -0.029 4.609 4.640 -0.003 0.000 0.198 379 D C 2.461 178.746 176.300 -0.024 0.000 0.982 379 D CA 0.846 54.826 54.000 -0.033 0.000 0.828 379 D CB -0.209 40.578 40.800 -0.022 0.000 0.967 379 D HN 0.370 nan 8.370 nan 0.000 0.464 380 R N 0.156 120.640 120.500 -0.027 0.000 2.081 380 R HA -0.082 4.256 4.340 -0.003 0.000 0.235 380 R C 2.319 178.646 176.300 0.046 0.000 1.131 380 R CA 0.561 56.722 56.100 0.102 0.000 0.960 380 R CB -0.354 30.045 30.300 0.164 0.000 0.856 380 R HN 0.143 nan 8.270 nan 0.000 0.436 381 I N 1.351 121.779 120.570 -0.237 0.000 2.546 381 I HA -0.204 3.964 4.170 -0.003 0.000 0.255 381 I C 2.449 178.501 176.117 -0.109 0.000 1.163 381 I CA 1.262 62.408 61.300 -0.257 0.000 1.457 381 I CB -0.210 37.467 38.000 -0.539 0.000 1.092 381 I HN 0.146 nan 8.210 nan 0.000 0.434 382 Q N -0.350 119.404 119.800 -0.076 0.000 2.084 382 Q HA -0.162 4.176 4.340 -0.003 0.000 0.202 382 Q C 2.157 178.184 176.000 0.045 0.000 0.978 382 Q CA 2.009 57.801 55.803 -0.019 0.000 0.844 382 Q CB 0.064 28.792 28.738 -0.016 0.000 0.898 382 Q HN 0.418 nan 8.270 nan 0.000 0.426 383 V N 0.883 120.858 119.914 0.102 0.000 2.379 383 V HA -0.250 3.868 4.120 -0.003 0.000 0.245 383 V C 2.262 178.480 176.094 0.207 0.000 1.044 383 V CA 1.356 63.791 62.300 0.224 0.000 1.036 383 V CB -0.454 31.563 31.823 0.323 0.000 0.664 383 V HN 0.376 nan 8.190 nan 0.000 0.453 384 L N -0.591 120.677 121.223 0.076 0.000 2.083 384 L HA -0.154 4.185 4.340 -0.003 0.000 0.209 384 L C 2.777 179.624 176.870 -0.039 0.000 1.083 384 L CA 1.570 56.371 54.840 -0.064 0.000 0.752 384 L CB -0.612 41.339 42.059 -0.180 0.000 0.899 384 L HN 0.229 nan 8.230 nan 0.000 0.433 385 R N -0.002 120.487 120.500 -0.018 0.000 2.073 385 R HA -0.113 4.225 4.340 -0.003 0.000 0.234 385 R C 2.093 178.389 176.300 -0.006 0.000 1.134 385 R CA 1.428 57.518 56.100 -0.017 0.000 0.952 385 R CB -0.421 29.867 30.300 -0.021 0.000 0.850 385 R HN 0.459 nan 8.270 nan 0.000 0.433 386 N N 0.693 119.407 118.700 0.023 0.000 2.309 386 N HA -0.174 4.564 4.740 -0.003 0.000 0.182 386 N C 1.793 177.218 175.510 -0.142 0.000 1.018 386 N CA 1.019 54.086 53.050 0.029 0.000 0.876 386 N CB -0.036 38.528 38.487 0.127 0.000 0.972 386 N HN 0.275 nan 8.380 nan 0.000 0.434 387 M N 0.826 120.327 119.600 -0.165 0.000 2.077 387 M HA -0.118 4.361 4.480 -0.003 0.000 0.261 387 M C 1.839 177.946 176.300 -0.321 0.000 1.070 387 M CA 1.390 56.437 55.300 -0.422 0.000 1.125 387 M CB 0.040 32.523 32.600 -0.195 0.000 1.339 387 M HN -0.160 nan 8.290 nan 0.000 0.409 388 V N -0.055 119.760 119.914 -0.165 0.000 2.427 388 V HA -0.272 3.846 4.120 -0.003 0.000 0.248 388 V C 2.365 178.384 176.094 -0.124 0.000 1.051 388 V CA 2.254 64.473 62.300 -0.136 0.000 1.048 388 V CB -1.297 30.470 31.823 -0.093 0.000 0.666 388 V HN 0.623 nan 8.190 nan 0.000 0.456 389 H N -0.429 118.529 119.070 -0.185 0.000 2.353 389 H HA -0.173 4.381 4.556 -0.003 0.000 0.300 389 H C 2.224 177.435 175.328 -0.195 0.000 1.090 389 H CA 2.229 58.192 56.048 -0.141 0.000 1.327 389 H CB -0.521 29.190 29.762 -0.085 0.000 1.383 389 H HN 0.416 nan 8.280 nan 0.000 0.508 390 C N 0.332 119.363 119.300 -0.448 0.000 2.446 390 C HA 0.039 4.497 4.460 -0.003 0.000 0.277 390 C C 3.115 178.012 174.990 -0.156 0.000 1.275 390 C CA 0.931 59.508 59.018 -0.736 0.000 1.727 390 C CB -1.314 25.519 27.740 -1.512 0.000 2.010 390 C HN 0.788 nan 8.230 nan 0.000 0.486 391 A N 0.400 123.156 122.820 -0.106 0.000 1.908 391 A HA -0.268 4.050 4.320 -0.003 0.000 0.218 391 A C 1.877 179.456 177.584 -0.008 0.000 1.181 391 A CA 2.428 54.489 52.037 0.041 0.000 0.627 391 A CB -0.685 18.288 19.000 -0.046 0.000 0.818 391 A HN 0.563 nan 8.150 nan 0.000 0.445 392 D N -0.306 120.048 120.400 -0.077 0.000 2.144 392 D HA -0.046 4.592 4.640 -0.003 0.000 0.200 392 D C 1.006 177.368 176.300 0.102 0.000 0.978 392 D CA 0.814 54.817 54.000 0.004 0.000 0.833 392 D CB -0.104 40.679 40.800 -0.028 0.000 0.961 392 D HN 0.406 nan 8.370 nan 0.000 0.470 393 L N 0.677 121.926 121.223 0.043 0.000 3.064 393 L HA 0.242 4.580 4.340 -0.003 0.000 0.233 393 L C 1.180 178.235 176.870 0.308 0.000 1.333 393 L CA -0.087 54.833 54.840 0.133 0.000 1.140 393 L CB 0.241 42.276 42.059 -0.040 0.000 1.519 393 L HN -0.022 nan 8.230 nan 0.000 0.493 394 S N -2.778 113.067 115.700 0.242 0.000 2.502 394 S HA 0.007 4.476 4.470 -0.003 0.000 0.215 394 S C 1.416 176.014 174.600 -0.002 0.000 1.009 394 S CA -0.242 58.097 58.200 0.231 0.000 0.908 394 S CB 0.021 63.409 63.200 0.313 0.000 0.801 394 S HN 0.388 nan 8.310 nan 0.000 0.505 395 N N 3.515 122.178 118.700 -0.063 0.000 2.132 395 N HA -0.058 4.680 4.740 -0.003 0.000 0.191 395 N C -1.333 174.111 175.510 -0.110 0.000 1.015 395 N CA 1.605 54.625 53.050 -0.051 0.000 0.864 395 N CB -1.700 36.793 38.487 0.010 0.000 1.006 395 N HN 0.460 nan 8.380 nan 0.000 0.430 396 P HA 0.076 nan 4.420 nan 0.000 0.249 396 P C 0.889 177.875 177.300 -0.524 0.000 1.229 396 P CA 0.929 63.389 63.100 -1.066 0.000 0.788 396 P CB -0.001 31.263 31.700 -0.727 0.000 1.072 397 T N -5.082 109.302 114.554 -0.282 0.000 3.044 397 T HA 0.160 4.508 4.350 -0.003 0.000 0.250 397 T C 0.971 175.727 174.700 0.093 0.000 1.081 397 T CA -0.018 61.974 62.100 -0.182 0.000 1.040 397 T CB -0.182 68.450 68.868 -0.393 0.000 0.962 397 T HN -0.172 nan 8.240 nan 0.000 0.506 398 K N 2.964 123.408 120.400 0.074 0.000 2.118 398 K HA 0.362 4.680 4.320 -0.003 0.000 0.240 398 K C 0.778 177.453 176.600 0.125 0.000 1.035 398 K CA -0.108 56.245 56.287 0.110 0.000 0.899 398 K CB 0.553 33.107 32.500 0.090 0.000 1.085 398 K HN 0.510 nan 8.250 nan 0.000 0.498 399 S N 0.180 115.949 115.700 0.115 0.000 2.563 399 S HA -0.040 4.428 4.470 -0.003 0.000 0.284 399 S C 1.345 175.998 174.600 0.089 0.000 1.331 399 S CA -0.518 57.730 58.200 0.080 0.000 1.047 399 S CB 0.351 63.580 63.200 0.049 0.000 0.859 399 S HN 0.527 nan 8.310 nan 0.000 0.514 400 L N 1.758 122.994 121.223 0.022 0.000 2.081 400 L HA -0.161 4.177 4.340 -0.003 0.000 0.212 400 L C 2.597 179.392 176.870 -0.124 0.000 1.080 400 L CA 2.482 57.292 54.840 -0.049 0.000 0.754 400 L CB -1.060 40.832 42.059 -0.279 0.000 0.893 400 L HN 1.032 nan 8.230 nan 0.000 0.433 401 E N -0.742 119.379 120.200 -0.131 0.000 2.106 401 E HA -0.227 4.122 4.350 -0.003 0.000 0.192 401 E C 2.111 178.626 176.600 -0.141 0.000 0.984 401 E CA 1.488 57.787 56.400 -0.168 0.000 0.806 401 E CB -0.365 29.244 29.700 -0.152 0.000 0.750 401 E HN 0.621 nan 8.360 nan 0.000 0.458 402 L N -0.053 121.162 121.223 -0.014 0.000 2.044 402 L HA -0.132 4.206 4.340 -0.003 0.000 0.205 402 L C 2.740 179.729 176.870 0.199 0.000 1.075 402 L CA 1.156 56.032 54.840 0.061 0.000 0.747 402 L CB -0.696 41.503 42.059 0.233 0.000 0.903 402 L HN 0.214 nan 8.230 nan 0.000 0.435 403 Y N 1.496 121.910 120.300 0.190 0.000 2.207 403 Y HA -0.254 4.295 4.550 -0.003 0.000 0.287 403 Y C 2.642 178.688 175.900 0.243 0.000 1.156 403 Y CA 1.438 59.723 58.100 0.308 0.000 1.182 403 Y CB -0.384 38.225 38.460 0.248 0.000 0.979 403 Y HN 0.037 nan 8.280 nan 0.000 0.521 404 R N -0.369 120.119 120.500 -0.020 0.000 2.115 404 R HA -0.150 4.189 4.340 -0.003 0.000 0.230 404 R C 2.297 178.534 176.300 -0.105 0.000 1.111 404 R CA 1.567 57.597 56.100 -0.117 0.000 0.976 404 R CB -0.262 29.911 30.300 -0.212 0.000 0.870 404 R HN 0.479 nan 8.270 nan 0.000 0.445 405 Q N -0.823 118.852 119.800 -0.207 0.000 2.119 405 Q HA -0.155 4.183 4.340 -0.003 0.000 0.201 405 Q C 1.644 177.582 176.000 -0.104 0.000 0.972 405 Q CA 1.378 56.967 55.803 -0.358 0.000 0.847 405 Q CB -0.031 28.139 28.738 -0.947 0.000 0.903 405 Q HN 0.458 nan 8.270 nan 0.000 0.433 406 W N 0.186 121.569 121.300 0.137 0.000 2.381 406 W HA -0.148 4.510 4.660 -0.004 0.000 0.301 406 W C 2.425 178.969 176.519 0.041 0.000 1.205 406 W CA 0.883 58.370 57.345 0.237 0.000 1.285 406 W CB -0.204 29.473 29.460 0.360 0.000 1.133 406 W HN 0.074 nan 8.180 nan 0.000 0.521 407 T N 0.326 114.992 114.554 0.188 0.000 2.652 407 T HA -0.235 4.114 4.350 -0.003 0.000 0.267 407 T C 1.061 175.690 174.700 -0.117 0.000 1.039 407 T CA 1.939 64.003 62.100 -0.060 0.000 1.153 407 T CB -0.653 68.107 68.868 -0.180 0.000 0.863 407 T HN 0.007 nan 8.240 nan 0.000 0.428 408 D N 0.563 120.921 120.400 -0.069 0.000 2.158 408 D HA -0.080 4.558 4.640 -0.003 0.000 0.197 408 D C 2.369 178.596 176.300 -0.122 0.000 0.995 408 D CA 1.061 55.003 54.000 -0.098 0.000 0.846 408 D CB -0.207 40.544 40.800 -0.083 0.000 0.941 408 D HN 0.334 nan 8.370 nan 0.000 0.456 409 R N -0.358 120.115 120.500 -0.046 0.000 2.073 409 R HA 0.032 4.370 4.340 -0.003 0.000 0.229 409 R C 2.394 178.581 176.300 -0.189 0.000 1.120 409 R CA 0.397 56.490 56.100 -0.011 0.000 0.967 409 R CB -0.228 30.208 30.300 0.226 0.000 0.862 409 R HN 0.163 nan 8.270 nan 0.000 0.436 410 I N 0.428 120.752 120.570 -0.410 0.000 2.353 410 I HA -0.228 3.940 4.170 -0.003 0.000 0.248 410 I C 1.750 177.252 176.117 -1.025 0.000 1.119 410 I CA 1.297 62.008 61.300 -0.981 0.000 1.417 410 I CB 0.138 37.290 38.000 -1.414 0.000 1.078 410 I HN 0.093 nan 8.210 nan 0.000 0.421 411 M N -0.237 118.931 119.600 -0.720 0.000 2.229 411 M HA -0.160 4.319 4.480 -0.003 0.000 0.264 411 M C 2.154 178.010 176.300 -0.739 0.000 1.063 411 M CA 1.372 56.196 55.300 -0.794 0.000 1.114 411 M CB -1.518 30.625 32.600 -0.761 0.000 1.387 411 M HN 0.378 nan 8.290 nan 0.000 0.420 412 E N 0.616 120.569 120.200 -0.412 0.000 2.051 412 E HA -0.239 4.109 4.350 -0.003 0.000 0.192 412 E C 1.977 178.502 176.600 -0.125 0.000 0.991 412 E CA 1.479 57.770 56.400 -0.183 0.000 0.799 412 E CB 0.040 29.681 29.700 -0.097 0.000 0.748 412 E HN 0.589 nan 8.360 nan 0.000 0.449 413 E N -0.674 119.407 120.200 -0.200 0.000 2.051 413 E HA -0.190 4.159 4.350 -0.003 0.000 0.192 413 E C 1.901 178.508 176.600 0.013 0.000 0.991 413 E CA 1.184 57.514 56.400 -0.117 0.000 0.799 413 E CB -0.121 29.460 29.700 -0.199 0.000 0.748 413 E HN 0.239 nan 8.360 nan 0.000 0.449 414 F N 0.030 119.875 119.950 -0.175 0.000 2.126 414 F HA -0.166 4.358 4.527 -0.004 0.000 0.299 414 F C 2.134 177.969 175.800 0.058 0.000 1.096 414 F CA 0.818 58.751 58.000 -0.112 0.000 1.255 414 F CB -0.855 38.024 39.000 -0.202 0.000 0.997 414 F HN 0.132 nan 8.300 nan 0.000 0.479 415 F N 0.254 120.274 119.950 0.116 0.000 2.293 415 F HA -0.124 4.402 4.527 -0.001 0.000 0.300 415 F C 2.422 178.221 175.800 -0.002 0.000 1.086 415 F CA 0.647 58.664 58.000 0.029 0.000 1.375 415 F CB -1.455 37.545 39.000 -0.000 0.000 1.045 415 F HN 0.130 nan 8.300 nan 0.000 0.516 416 Q N -0.248 119.664 119.800 0.186 0.000 2.123 416 Q HA -0.226 4.112 4.340 -0.003 0.000 0.199 416 Q C 2.290 178.312 176.000 0.037 0.000 0.966 416 Q CA 1.327 57.181 55.803 0.085 0.000 0.845 416 Q CB -0.161 28.608 28.738 0.050 0.000 0.907 416 Q HN 0.497 nan 8.270 nan 0.000 0.439 417 Q N -0.395 119.423 119.800 0.031 0.000 2.050 417 Q HA -0.155 4.184 4.340 -0.003 0.000 0.202 417 Q C 1.938 177.947 176.000 0.015 0.000 0.980 417 Q CA 1.653 57.409 55.803 -0.078 0.000 0.840 417 Q CB -0.343 28.351 28.738 -0.074 0.000 0.898 417 Q HN 0.421 nan 8.270 nan 0.000 0.424 418 G N 0.474 109.320 108.800 0.076 0.000 2.442 418 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.219 418 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.219 418 G C 0.880 175.803 174.900 0.038 0.000 1.141 418 G CA 1.133 46.272 45.100 0.064 0.000 0.763 418 G HN 0.406 nan 8.290 nan 0.000 0.554 419 D N 0.449 120.864 120.400 0.025 0.000 2.117 419 D HA -0.026 4.612 4.640 -0.003 0.000 0.198 419 D C 2.462 178.794 176.300 0.053 0.000 0.982 419 D CA 0.780 54.788 54.000 0.013 0.000 0.828 419 D CB -0.162 40.644 40.800 0.009 0.000 0.967 419 D HN 0.269 nan 8.370 nan 0.000 0.464 420 K N 0.561 121.005 120.400 0.072 0.000 2.032 420 K HA -0.151 4.167 4.320 -0.003 0.000 0.209 420 K C 2.083 178.816 176.600 0.222 0.000 1.048 420 K CA 1.117 57.486 56.287 0.137 0.000 0.927 420 K CB -0.095 32.465 32.500 0.099 0.000 0.712 420 K HN 0.212 nan 8.250 nan 0.000 0.441 421 E N 0.160 120.517 120.200 0.261 0.000 2.118 421 E HA -0.227 4.121 4.350 -0.003 0.000 0.195 421 E C 2.136 178.807 176.600 0.118 0.000 0.992 421 E CA 1.066 57.605 56.400 0.232 0.000 0.804 421 E CB -0.027 29.797 29.700 0.208 0.000 0.741 421 E HN 0.194 nan 8.360 nan 0.000 0.458 422 R N 1.051 121.603 120.500 0.086 0.000 2.075 422 R HA -0.156 4.182 4.340 -0.003 0.000 0.232 422 R C 1.951 178.284 176.300 0.056 0.000 1.126 422 R CA 1.433 57.566 56.100 0.056 0.000 0.963 422 R CB 0.064 30.386 30.300 0.036 0.000 0.858 422 R HN 0.129 nan 8.270 nan 0.000 0.435 423 E N -0.136 120.103 120.200 0.066 0.000 2.085 423 E HA -0.200 4.148 4.350 -0.003 0.000 0.194 423 E C 1.912 178.544 176.600 0.053 0.000 0.994 423 E CA 1.417 57.852 56.400 0.058 0.000 0.801 423 E CB 0.095 29.835 29.700 0.067 0.000 0.743 423 E HN 0.313 nan 8.360 nan 0.000 0.453 424 R N -0.882 119.656 120.500 0.064 0.000 2.299 424 R HA 0.098 4.436 4.340 -0.003 0.000 0.197 424 R C 1.086 177.399 176.300 0.021 0.000 0.971 424 R CA 0.520 56.643 56.100 0.039 0.000 1.030 424 R CB 0.469 30.789 30.300 0.034 0.000 0.932 424 R HN 0.214 nan 8.270 nan 0.000 0.477 425 G N 1.234 110.051 108.800 0.028 0.000 2.160 425 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.244 425 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.244 425 G C 0.111 175.018 174.900 0.011 0.000 1.022 425 G CA 0.185 45.295 45.100 0.018 0.000 0.741 425 G HN 0.157 nan 8.290 nan 0.000 0.508 426 M N -0.500 119.109 119.600 0.015 0.000 2.245 426 M HA 0.473 4.952 4.480 -0.003 0.000 0.292 426 M C 0.716 177.027 176.300 0.018 0.000 1.176 426 M CA -0.450 54.853 55.300 0.005 0.000 1.035 426 M CB 0.587 33.184 32.600 -0.004 0.000 1.440 426 M HN 0.152 nan 8.290 nan 0.000 0.494 427 E N 1.298 121.506 120.200 0.013 0.000 2.344 427 E HA 0.153 4.502 4.350 -0.003 0.000 0.270 427 E C -0.897 175.721 176.600 0.030 0.000 1.021 427 E CA -0.319 56.092 56.400 0.017 0.000 0.887 427 E CB 0.584 30.290 29.700 0.010 0.000 0.997 427 E HN 0.272 nan 8.360 nan 0.000 0.429 428 I N 3.206 123.794 120.570 0.030 0.000 2.452 428 I HA -0.002 4.166 4.170 -0.003 0.000 0.287 428 I C 0.228 176.360 176.117 0.026 0.000 1.079 428 I CA -0.039 61.281 61.300 0.034 0.000 1.387 428 I CB 0.323 38.337 38.000 0.023 0.000 1.404 428 I HN 0.359 nan 8.210 nan 0.000 0.522 429 S N 9.333 125.051 115.700 0.031 0.000 2.525 429 S HA 0.099 4.567 4.470 -0.003 0.000 0.285 429 S C -1.316 173.286 174.600 0.002 0.000 1.283 429 S CA -0.844 57.361 58.200 0.008 0.000 1.072 429 S CB 0.364 63.560 63.200 -0.006 0.000 0.867 429 S HN 0.474 nan 8.310 nan 0.000 0.492 430 P HA -0.142 nan 4.420 nan 0.000 0.216 430 P C 1.321 178.635 177.300 0.023 0.000 1.153 430 P CA 1.194 64.299 63.100 0.009 0.000 0.858 430 P CB 0.042 31.745 31.700 0.005 0.000 0.789 431 M N -1.955 117.641 119.600 -0.007 0.000 2.492 431 M HA -0.047 4.432 4.480 -0.003 0.000 0.262 431 M C 0.917 177.265 176.300 0.081 0.000 1.090 431 M CA 1.024 56.323 55.300 -0.002 0.000 1.110 431 M CB -0.817 31.696 32.600 -0.144 0.000 1.407 431 M HN 0.007 nan 8.290 nan 0.000 0.470 432 C N 0.012 119.357 119.300 0.074 0.000 2.974 432 C HA 0.181 4.639 4.460 -0.003 0.000 0.282 432 C C 0.775 175.878 174.990 0.189 0.000 1.292 432 C CA -0.822 58.321 59.018 0.208 0.000 1.710 432 C CB -0.786 26.999 27.740 0.074 0.000 2.036 432 C HN 0.307 nan 8.230 nan 0.000 0.629 433 D N 1.929 122.362 120.400 0.056 0.000 2.393 433 D HA 0.080 4.718 4.640 -0.003 0.000 0.232 433 D C 1.291 177.342 176.300 -0.414 0.000 1.192 433 D CA 0.044 53.969 54.000 -0.126 0.000 0.882 433 D CB 0.695 41.462 40.800 -0.054 0.000 1.038 433 D HN 0.529 nan 8.370 nan 0.000 0.499 434 K N 2.771 122.694 120.400 -0.796 0.000 2.360 434 K HA -0.148 4.170 4.320 -0.003 0.000 0.201 434 K C 0.862 177.115 176.600 -0.579 0.000 1.046 434 K CA 0.965 56.464 56.287 -1.314 0.000 0.945 434 K CB -0.027 31.785 32.500 -1.146 0.000 0.750 434 K HN 0.332 nan 8.250 nan 0.000 0.464 435 H N 0.469 119.361 119.070 -0.297 0.000 2.529 435 H HA 0.078 4.634 4.556 -0.001 0.000 0.277 435 H C 0.976 176.235 175.328 -0.114 0.000 0.999 435 H CA 1.384 57.334 56.048 -0.164 0.000 1.256 435 H CB 0.492 30.191 29.762 -0.105 0.000 1.402 435 H HN 0.427 nan 8.280 nan 0.000 0.566 436 T N -1.622 112.928 114.554 -0.006 0.000 3.176 436 T HA 0.318 4.666 4.350 -0.003 0.000 0.259 436 T C 1.135 175.844 174.700 0.015 0.000 0.978 436 T CA 0.285 62.391 62.100 0.009 0.000 1.050 436 T CB -0.228 68.650 68.868 0.017 0.000 1.136 436 T HN 0.285 nan 8.240 nan 0.000 0.465 437 A N 2.328 125.156 122.820 0.014 0.000 2.566 437 A HA 0.459 4.777 4.320 -0.003 0.000 0.245 437 A C 0.553 178.224 177.584 0.145 0.000 1.056 437 A CA 0.027 52.125 52.037 0.102 0.000 0.757 437 A CB -0.115 19.011 19.000 0.211 0.000 0.979 437 A HN 0.343 nan 8.150 nan 0.000 0.508 438 S N 2.918 118.696 115.700 0.130 0.000 2.404 438 S HA 0.302 4.770 4.470 -0.003 0.000 0.309 438 S C 1.195 175.881 174.600 0.144 0.000 1.076 438 S CA -0.563 57.713 58.200 0.127 0.000 1.095 438 S CB 0.309 63.562 63.200 0.089 0.000 0.972 438 S HN 0.660 nan 8.310 nan 0.000 0.484 439 V N 5.386 125.404 119.914 0.174 0.000 2.380 439 V HA -0.171 3.948 4.120 -0.003 0.000 0.251 439 V C 2.251 178.378 176.094 0.054 0.000 1.063 439 V CA 2.139 64.502 62.300 0.105 0.000 1.055 439 V CB -0.879 31.007 31.823 0.106 0.000 0.657 439 V HN 0.729 nan 8.190 nan 0.000 0.455 440 E N 0.136 120.410 120.200 0.123 0.000 2.072 440 E HA -0.152 4.196 4.350 -0.003 0.000 0.191 440 E C 2.228 178.892 176.600 0.106 0.000 0.985 440 E CA 1.031 57.540 56.400 0.181 0.000 0.801 440 E CB -0.313 29.501 29.700 0.190 0.000 0.750 440 E HN 0.530 nan 8.360 nan 0.000 0.452 441 K N 0.083 120.540 120.400 0.096 0.000 2.148 441 K HA -0.007 4.311 4.320 -0.003 0.000 0.204 441 K C 2.301 178.962 176.600 0.102 0.000 1.050 441 K CA 0.907 57.252 56.287 0.097 0.000 0.942 441 K CB -0.083 32.471 32.500 0.091 0.000 0.724 441 K HN -0.048 nan 8.250 nan 0.000 0.446 442 S N 0.720 116.468 115.700 0.079 0.000 2.353 442 S HA -0.166 4.302 4.470 -0.003 0.000 0.222 442 S C 1.882 176.542 174.600 0.100 0.000 1.035 442 S CA 1.289 59.536 58.200 0.077 0.000 1.025 442 S CB -0.058 63.163 63.200 0.035 0.000 0.902 442 S HN 0.274 nan 8.310 nan 0.000 0.440 443 Q N 0.357 120.153 119.800 -0.006 0.000 2.083 443 Q HA 0.040 4.378 4.340 -0.003 0.000 0.198 443 Q C 2.423 178.513 176.000 0.149 0.000 0.969 443 Q CA 0.838 56.653 55.803 0.020 0.000 0.838 443 Q CB -0.978 27.464 28.738 -0.494 0.000 0.900 443 Q HN 0.424 nan 8.270 nan 0.000 0.436 444 V N 0.853 120.841 119.914 0.124 0.000 2.332 444 V HA -0.220 3.898 4.120 -0.003 0.000 0.248 444 V C 2.259 178.447 176.094 0.157 0.000 1.055 444 V CA 2.093 64.481 62.300 0.148 0.000 1.038 444 V CB -1.091 30.812 31.823 0.135 0.000 0.651 444 V HN 0.469 nan 8.190 nan 0.000 0.450 445 G N -1.382 107.549 108.800 0.219 0.000 2.403 445 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.216 445 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.216 445 G C 1.504 176.643 174.900 0.399 0.000 1.154 445 G CA 0.738 46.044 45.100 0.343 0.000 0.784 445 G HN 0.453 nan 8.290 nan 0.000 0.538 446 F N 1.637 121.683 119.950 0.161 0.000 2.075 446 F HA 0.039 4.564 4.527 -0.003 0.000 0.297 446 F C 2.452 178.335 175.800 0.138 0.000 1.113 446 F CA 0.864 58.948 58.000 0.140 0.000 1.218 446 F CB -0.386 38.673 39.000 0.100 0.000 0.984 446 F HN 0.092 nan 8.300 nan 0.000 0.472 447 I N 0.109 120.693 120.570 0.023 0.000 2.142 447 I HA -0.310 3.858 4.170 -0.003 0.000 0.240 447 I C 2.137 178.236 176.117 -0.030 0.000 1.078 447 I CA 1.654 62.908 61.300 -0.075 0.000 1.343 447 I CB -0.656 37.363 38.000 0.031 0.000 1.046 447 I HN 0.056 nan 8.210 nan 0.000 0.405 448 D N 0.194 120.566 120.400 -0.046 0.000 2.123 448 D HA -0.206 4.432 4.640 -0.003 0.000 0.196 448 D C 1.950 178.099 176.300 -0.252 0.000 0.992 448 D CA 1.848 55.721 54.000 -0.211 0.000 0.833 448 D CB -0.230 40.286 40.800 -0.473 0.000 0.954 448 D HN 0.441 nan 8.370 nan 0.000 0.455 449 Y N -0.989 119.362 120.300 0.086 0.000 2.497 449 Y HA 0.299 4.847 4.550 -0.003 0.000 0.265 449 Y C 2.017 177.976 175.900 0.098 0.000 1.111 449 Y CA 0.014 58.173 58.100 0.099 0.000 1.288 449 Y CB 0.739 39.263 38.460 0.108 0.000 1.082 449 Y HN -0.085 nan 8.280 nan 0.000 0.536 450 I N -2.704 117.935 120.570 0.116 0.000 3.814 450 I HA -0.061 4.107 4.170 -0.003 0.000 0.264 450 I C 1.575 177.624 176.117 -0.113 0.000 1.145 450 I CA 0.235 61.535 61.300 0.001 0.000 1.375 450 I CB 0.094 37.991 38.000 -0.172 0.000 1.638 450 I HN -0.237 nan 8.210 nan 0.000 0.432 451 V N 0.678 120.406 119.914 -0.311 0.000 2.379 451 V HA -0.249 3.869 4.120 -0.003 0.000 0.245 451 V C 2.409 178.581 176.094 0.130 0.000 1.044 451 V CA 2.226 64.434 62.300 -0.154 0.000 1.036 451 V CB -0.885 30.751 31.823 -0.311 0.000 0.664 451 V HN 0.455 nan 8.190 nan 0.000 0.453 452 H N 1.459 120.533 119.070 0.006 0.000 2.326 452 H HA -0.059 4.495 4.556 -0.003 0.000 0.301 452 H C -0.187 175.201 175.328 0.100 0.000 1.081 452 H CA 2.046 58.132 56.048 0.064 0.000 1.334 452 H CB -1.224 28.543 29.762 0.008 0.000 1.385 452 H HN 0.309 nan 8.280 nan 0.000 0.504 453 P HA -0.147 nan 4.420 nan 0.000 0.216 453 P C 1.710 179.001 177.300 -0.016 0.000 1.150 453 P CA 1.093 64.156 63.100 -0.063 0.000 0.837 453 P CB -0.068 31.665 31.700 0.056 0.000 0.786 454 L N -1.697 119.559 121.223 0.056 0.000 2.005 454 L HA -0.038 4.300 4.340 -0.003 0.000 0.207 454 L C 2.075 178.916 176.870 -0.049 0.000 1.072 454 L CA 1.774 56.624 54.840 0.018 0.000 0.744 454 L CB -1.478 40.580 42.059 -0.002 0.000 0.895 454 L HN -0.065 nan 8.230 nan 0.000 0.433 455 W N 0.428 121.730 121.300 0.002 0.000 2.436 455 W HA -0.103 4.555 4.660 -0.003 0.000 0.284 455 W C 2.644 179.185 176.519 0.035 0.000 1.225 455 W CA 1.360 58.731 57.345 0.043 0.000 1.271 455 W CB -0.115 29.347 29.460 0.002 0.000 1.114 455 W HN 0.360 nan 8.180 nan 0.000 0.559 456 E N -0.327 119.927 120.200 0.090 0.000 2.110 456 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 456 E C 1.690 178.297 176.600 0.012 0.000 0.988 456 E CA 1.943 58.322 56.400 -0.034 0.000 0.804 456 E CB -0.210 29.304 29.700 -0.310 0.000 0.745 456 E HN 0.089 nan 8.360 nan 0.000 0.458 457 T N 0.671 115.235 114.554 0.017 0.000 2.812 457 T HA -0.145 4.203 4.350 -0.003 0.000 0.264 457 T C 1.202 175.925 174.700 0.040 0.000 1.042 457 T CA 1.003 63.111 62.100 0.013 0.000 1.140 457 T CB -0.448 68.424 68.868 0.008 0.000 0.870 457 T HN 0.439 nan 8.240 nan 0.000 0.445 458 W N 2.247 123.498 121.300 -0.081 0.000 2.358 458 W HA -0.108 4.550 4.660 -0.003 0.000 0.303 458 W C 2.359 178.872 176.519 -0.009 0.000 1.208 458 W CA 1.216 58.507 57.345 -0.089 0.000 1.274 458 W CB -0.459 28.858 29.460 -0.239 0.000 1.138 458 W HN 0.289 nan 8.180 nan 0.000 0.515 459 A N 0.504 123.389 122.820 0.109 0.000 1.972 459 A HA -0.234 4.084 4.320 -0.003 0.000 0.219 459 A C 1.792 179.311 177.584 -0.109 0.000 1.169 459 A CA 1.944 53.990 52.037 0.014 0.000 0.635 459 A CB -1.040 18.024 19.000 0.107 0.000 0.810 459 A HN 0.252 nan 8.150 nan 0.000 0.446 460 D N -0.526 119.816 120.400 -0.096 0.000 2.117 460 D HA -0.122 4.516 4.640 -0.003 0.000 0.198 460 D C 1.837 178.034 176.300 -0.172 0.000 0.982 460 D CA 1.276 55.212 54.000 -0.106 0.000 0.828 460 D CB -0.142 40.613 40.800 -0.076 0.000 0.967 460 D HN 0.358 nan 8.370 nan 0.000 0.464 461 L N 0.795 121.860 121.223 -0.263 0.000 2.131 461 L HA -0.119 4.219 4.340 -0.003 0.000 0.210 461 L C 1.760 178.401 176.870 -0.382 0.000 1.092 461 L CA 1.346 55.983 54.840 -0.339 0.000 0.759 461 L CB -0.060 41.707 42.059 -0.486 0.000 0.903 461 L HN -0.001 nan 8.230 nan 0.000 0.435 462 V N -2.487 117.158 119.914 -0.447 0.000 3.006 462 V HA 0.278 4.396 4.120 -0.003 0.000 0.357 462 V C 0.591 176.566 176.094 -0.197 0.000 1.377 462 V CA -0.494 61.598 62.300 -0.347 0.000 1.198 462 V CB -0.984 30.570 31.823 -0.449 0.000 1.216 462 V HN 0.473 nan 8.190 nan 0.000 0.520 463 Q N 3.155 122.858 119.800 -0.162 0.000 2.368 463 Q HA 0.082 4.420 4.340 -0.003 0.000 0.331 463 Q C -1.436 174.516 176.000 -0.079 0.000 1.086 463 Q CA 0.402 56.147 55.803 -0.097 0.000 1.031 463 Q CB 1.073 29.762 28.738 -0.083 0.000 1.125 463 Q HN 0.495 nan 8.270 nan 0.000 0.389 464 P HA 0.134 nan 4.420 nan 0.000 0.280 464 P C -0.524 176.755 177.300 -0.035 0.000 1.431 464 P CA -0.105 62.970 63.100 -0.041 0.000 1.058 464 P CB 0.562 32.245 31.700 -0.030 0.000 1.521 465 D N 1.484 121.860 120.400 -0.040 0.000 2.280 465 D HA -0.145 4.493 4.640 -0.003 0.000 0.206 465 D C 1.410 177.699 176.300 -0.019 0.000 0.988 465 D CA 1.439 55.424 54.000 -0.025 0.000 0.886 465 D CB -0.261 40.529 40.800 -0.016 0.000 0.914 465 D HN 0.257 nan 8.370 nan 0.000 0.473 466 A N 0.040 122.859 122.820 -0.001 0.000 2.500 466 A HA 0.114 4.432 4.320 -0.003 0.000 0.267 466 A C 1.742 179.310 177.584 -0.026 0.000 1.290 466 A CA -0.195 51.847 52.037 0.009 0.000 0.928 466 A CB 0.322 19.442 19.000 0.199 0.000 1.066 466 A HN -0.078 nan 8.150 nan 0.000 0.516 467 Q N 0.977 120.760 119.800 -0.029 0.000 2.020 467 Q HA -0.180 4.158 4.340 -0.003 0.000 0.202 467 Q C 1.184 177.157 176.000 -0.044 0.000 0.982 467 Q CA 2.313 58.103 55.803 -0.021 0.000 0.838 467 Q CB -0.202 28.527 28.738 -0.014 0.000 0.899 467 Q HN 0.579 nan 8.270 nan 0.000 0.423 468 D N -0.349 120.012 120.400 -0.066 0.000 2.149 468 D HA -0.159 4.480 4.640 -0.003 0.000 0.198 468 D C 1.882 178.109 176.300 -0.121 0.000 0.990 468 D CA 1.247 55.203 54.000 -0.073 0.000 0.839 468 D CB -0.114 40.645 40.800 -0.068 0.000 0.948 468 D HN 0.374 nan 8.370 nan 0.000 0.460 469 I N 0.186 120.618 120.570 -0.229 0.000 2.226 469 I HA -0.243 3.925 4.170 -0.003 0.000 0.245 469 I C 2.343 178.315 176.117 -0.241 0.000 1.100 469 I CA 0.435 61.512 61.300 -0.372 0.000 1.374 469 I CB -0.065 37.520 38.000 -0.692 0.000 1.057 469 I HN -0.005 nan 8.210 nan 0.000 0.413 470 L N 0.558 121.708 121.223 -0.123 0.000 2.093 470 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 470 L C 1.973 178.842 176.870 -0.001 0.000 1.085 470 L CA 1.890 56.722 54.840 -0.013 0.000 0.755 470 L CB -0.685 41.414 42.059 0.066 0.000 0.904 470 L HN 0.196 nan 8.230 nan 0.000 0.435 471 D N -1.478 118.912 120.400 -0.017 0.000 2.117 471 D HA -0.138 4.500 4.640 -0.003 0.000 0.198 471 D C 1.992 178.289 176.300 -0.005 0.000 0.982 471 D CA 1.722 55.719 54.000 -0.004 0.000 0.828 471 D CB -0.063 40.735 40.800 -0.004 0.000 0.967 471 D HN 0.318 nan 8.370 nan 0.000 0.464 472 T N 1.440 115.982 114.554 -0.021 0.000 2.821 472 T HA -0.121 4.227 4.350 -0.003 0.000 0.267 472 T C 1.929 176.625 174.700 -0.006 0.000 1.046 472 T CA 0.364 62.462 62.100 -0.003 0.000 1.139 472 T CB -0.216 68.654 68.868 0.002 0.000 0.871 472 T HN 0.024 nan 8.240 nan 0.000 0.454 473 L N 1.429 122.622 121.223 -0.049 0.000 2.046 473 L HA -0.008 4.330 4.340 -0.003 0.000 0.208 473 L C 2.435 179.305 176.870 -0.001 0.000 1.077 473 L CA 1.862 56.667 54.840 -0.058 0.000 0.747 473 L CB -0.596 41.417 42.059 -0.077 0.000 0.896 473 L HN 0.250 nan 8.230 nan 0.000 0.432 474 E N -0.852 119.341 120.200 -0.011 0.000 2.077 474 E HA -0.238 4.110 4.350 -0.003 0.000 0.193 474 E C 1.579 178.205 176.600 0.043 0.000 0.989 474 E CA 1.484 57.870 56.400 -0.023 0.000 0.800 474 E CB -0.019 29.657 29.700 -0.039 0.000 0.746 474 E HN 0.569 nan 8.360 nan 0.000 0.452 475 D N 0.309 120.747 120.400 0.063 0.000 2.144 475 D HA -0.120 4.519 4.640 -0.003 0.000 0.200 475 D C 1.614 178.029 176.300 0.192 0.000 0.978 475 D CA 0.628 54.692 54.000 0.106 0.000 0.833 475 D CB -0.377 40.470 40.800 0.079 0.000 0.961 475 D HN 0.167 nan 8.370 nan 0.000 0.470 476 N N 0.729 119.551 118.700 0.203 0.000 2.188 476 N HA -0.119 4.619 4.740 -0.003 0.000 0.184 476 N C 1.740 177.562 175.510 0.520 0.000 1.018 476 N CA 0.466 53.742 53.050 0.377 0.000 0.858 476 N CB -0.198 38.492 38.487 0.338 0.000 0.989 476 N HN 0.160 nan 8.380 nan 0.000 0.426 477 R N 1.347 122.046 120.500 0.331 0.000 2.066 477 R HA 0.052 4.390 4.340 -0.003 0.000 0.232 477 R C 1.307 177.761 176.300 0.257 0.000 1.131 477 R CA 1.225 57.499 56.100 0.290 0.000 0.955 477 R CB -0.440 29.928 30.300 0.115 0.000 0.851 477 R HN 0.382 nan 8.270 nan 0.000 0.432 478 N N -0.660 118.153 118.700 0.190 0.000 2.309 478 N HA -0.190 4.548 4.740 -0.003 0.000 0.182 478 N C 1.467 177.068 175.510 0.151 0.000 1.018 478 N CA 1.023 54.154 53.050 0.135 0.000 0.876 478 N CB -0.194 38.351 38.487 0.096 0.000 0.972 478 N HN 0.277 nan 8.380 nan 0.000 0.434 479 W N 1.340 122.676 121.300 0.060 0.000 2.380 479 W HA -0.147 4.512 4.660 -0.002 0.000 0.317 479 W C 1.636 178.123 176.519 -0.054 0.000 1.196 479 W CA 1.249 58.578 57.345 -0.027 0.000 1.307 479 W CB -0.652 28.756 29.460 -0.086 0.000 1.157 479 W HN 0.014 nan 8.180 nan 0.000 0.483 480 Y N 0.648 121.076 120.300 0.212 0.000 2.207 480 Y HA -0.334 4.214 4.550 -0.004 0.000 0.287 480 Y C 2.652 178.489 175.900 -0.104 0.000 1.156 480 Y CA 2.355 60.464 58.100 0.016 0.000 1.182 480 Y CB -1.231 37.341 38.460 0.187 0.000 0.979 480 Y HN 0.083 nan 8.280 nan 0.000 0.521 481 Q N 0.445 120.309 119.800 0.107 0.000 2.170 481 Q HA -0.163 4.175 4.340 -0.003 0.000 0.203 481 Q C 2.194 178.155 176.000 -0.066 0.000 0.976 481 Q CA 2.072 57.897 55.803 0.036 0.000 0.858 481 Q CB -0.488 28.282 28.738 0.052 0.000 0.907 481 Q HN 0.424 nan 8.270 nan 0.000 0.433 482 S N -1.350 114.248 115.700 -0.169 0.000 2.522 482 S HA 0.003 4.471 4.470 -0.003 0.000 0.227 482 S C 1.459 175.873 174.600 -0.310 0.000 0.986 482 S CA 0.450 58.516 58.200 -0.224 0.000 0.929 482 S CB -0.074 62.978 63.200 -0.247 0.000 0.769 482 S HN 0.309 nan 8.310 nan 0.000 0.529 483 M N 1.123 120.480 119.600 -0.406 0.000 2.618 483 M HA 0.397 4.875 4.480 -0.003 0.000 0.240 483 M C 0.022 176.228 176.300 -0.157 0.000 1.123 483 M CA 0.215 55.295 55.300 -0.367 0.000 1.060 483 M CB -0.902 31.380 32.600 -0.530 0.000 1.535 483 M HN 0.320 nan 8.290 nan 0.000 0.507 484 I N 1.608 122.118 120.570 -0.099 0.000 2.297 484 I HA 0.206 4.374 4.170 -0.003 0.000 0.291 484 I C -1.555 174.537 176.117 -0.043 0.000 1.033 484 I CA -1.747 59.530 61.300 -0.039 0.000 1.253 484 I CB 0.521 38.520 38.000 -0.002 0.000 1.396 484 I HN 0.007 nan 8.210 nan 0.000 0.476 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 485 P CB 0.000 31.688 31.700 -0.019 0.000 0.726