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 2pr9_1_A DATA FIRST_RESID 159 DATA SEQUENCE IGWRREGIKY RRNELFLDVL ESVNLLMSPQ GQVLSAHVSG RVVMKSYLSG DATA SEQUENCE MPECKFGMND KXXXXXXXXX XXXXXXXXXK QSIAIDDCTF HQCVRLSXXX DATA SEQUENCE XXRSISFIPP DGEFELMRYR TTKDIILPFR VIPLVREVGR TKLEVKVVIK DATA SEQUENCE SNFKPSLLAQ KIEVRIPTPL NTSGVQVICM KGKAKYKASE NAIVWKIKRM DATA SEQUENCE AGMKESQISA EIELLPTNDK KKWARPPISM NFEVPFAPSG LKVRYLKVFE DATA SEQUENCE PKLNYSDHDV IKWVRYIGRS GIYETRC 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 159 I HA 0.000 nan 4.170 nan 0.000 0.288 159 I C 0.000 175.684 176.117 -0.722 0.000 1.063 159 I CA 0.000 60.856 61.300 -0.740 0.000 1.566 159 I CB 0.000 37.529 38.000 -0.785 0.000 1.214 160 G N 3.172 111.628 108.800 -0.572 0.000 2.776 160 G HA2 -0.111 3.849 3.960 0.001 0.000 0.209 160 G HA3 -0.111 3.849 3.960 0.001 0.000 0.209 160 G C 0.632 175.500 174.900 -0.053 0.000 1.145 160 G CA 0.632 45.608 45.100 -0.207 0.000 0.791 160 G HN 0.840 nan 8.290 nan 0.000 0.530 161 W N -1.026 120.281 121.300 0.011 0.000 2.870 161 W HA 0.560 5.220 4.660 0.000 0.000 0.358 161 W C 0.270 176.780 176.519 -0.016 0.000 1.043 161 W CA -1.258 56.091 57.345 0.006 0.000 1.692 161 W CB 0.350 29.828 29.460 0.031 0.000 1.100 161 W HN -0.047 nan 8.180 nan 0.000 0.557 162 R N 2.497 122.858 120.500 -0.231 0.000 2.508 162 R HA 0.298 4.639 4.340 0.001 0.000 0.283 162 R C 0.049 176.271 176.300 -0.131 0.000 1.120 162 R CA -0.635 55.398 56.100 -0.112 0.000 0.958 162 R CB 1.447 31.698 30.300 -0.082 0.000 1.215 162 R HN 0.224 nan 8.270 nan 0.000 0.427 163 R N 2.006 122.475 120.500 -0.052 0.000 2.652 163 R HA 0.157 4.497 4.340 0.001 0.000 0.271 163 R C 0.012 176.287 176.300 -0.041 0.000 1.129 163 R CA -0.300 55.771 56.100 -0.048 0.000 1.200 163 R CB 0.643 30.930 30.300 -0.022 0.000 1.146 163 R HN 0.687 nan 8.270 nan 0.000 0.581 164 E N 0.164 120.341 120.200 -0.038 0.000 2.250 164 E HA 0.066 4.416 4.350 0.001 0.000 0.192 164 E C 1.040 177.631 176.600 -0.015 0.000 0.986 164 E CA 0.975 57.358 56.400 -0.028 0.000 0.849 164 E CB -0.001 29.680 29.700 -0.032 0.000 0.797 164 E HN 0.870 nan 8.360 nan 0.000 0.482 165 G N 0.528 109.316 108.800 -0.020 0.000 3.814 165 G HA2 0.227 4.187 3.960 0.001 0.000 0.293 165 G HA3 0.227 4.187 3.960 0.001 0.000 0.293 165 G C -0.078 174.799 174.900 -0.039 0.000 1.243 165 G CA -0.393 44.694 45.100 -0.022 0.000 1.053 165 G HN 0.042 nan 8.290 nan 0.000 0.562 166 I N 1.226 121.776 120.570 -0.032 0.000 2.416 166 I HA 0.267 4.437 4.170 0.001 0.000 0.288 166 I C -0.053 176.001 176.117 -0.105 0.000 1.051 166 I CA 0.120 61.371 61.300 -0.082 0.000 1.375 166 I CB 1.069 39.062 38.000 -0.011 0.000 1.407 166 I HN -0.095 nan 8.210 nan 0.000 0.516 167 K N 6.671 126.920 120.400 -0.251 0.000 2.464 167 K HA 0.556 4.876 4.320 0.001 0.000 0.253 167 K C -1.597 174.769 176.600 -0.390 0.000 0.933 167 K CA -0.903 55.261 56.287 -0.204 0.000 0.801 167 K CB 2.751 35.185 32.500 -0.110 0.000 1.271 167 K HN 0.356 nan 8.250 nan 0.000 0.430 168 Y N -0.654 119.626 120.300 -0.033 0.000 2.492 168 Y HA 0.297 4.847 4.550 0.000 0.000 0.346 168 Y C 1.304 177.163 175.900 -0.069 0.000 0.997 168 Y CA -0.703 57.382 58.100 -0.025 0.000 1.025 168 Y CB 1.730 40.198 38.460 0.014 0.000 1.263 168 Y HN 0.753 nan 8.280 nan 0.000 0.454 169 R N 1.424 121.991 120.500 0.111 0.000 2.093 169 R HA 0.167 4.507 4.340 0.001 0.000 0.224 169 R C 0.758 177.076 176.300 0.029 0.000 1.101 169 R CA 0.956 57.079 56.100 0.039 0.000 0.979 169 R CB -0.332 29.987 30.300 0.032 0.000 0.877 169 R HN 0.659 nan 8.270 nan 0.000 0.441 170 R N 2.459 122.996 120.500 0.061 0.000 2.429 170 R HA 0.140 4.481 4.340 0.001 0.000 0.302 170 R C -0.987 175.318 176.300 0.009 0.000 1.268 170 R CA -0.326 55.794 56.100 0.033 0.000 1.090 170 R CB 0.109 30.432 30.300 0.037 0.000 1.102 170 R HN 0.498 nan 8.270 nan 0.000 0.522 171 N N 3.204 121.881 118.700 -0.039 0.000 2.405 171 N HA -0.009 4.731 4.740 0.001 0.000 0.260 171 N C -0.385 175.126 175.510 0.001 0.000 1.152 171 N CA 0.493 53.505 53.050 -0.063 0.000 0.948 171 N CB 1.228 39.584 38.487 -0.218 0.000 1.111 171 N HN 0.557 nan 8.380 nan 0.000 0.485 172 E N 2.349 122.566 120.200 0.028 0.000 2.340 172 E HA 0.517 4.868 4.350 0.001 0.000 0.273 172 E C -1.550 175.108 176.600 0.096 0.000 0.891 172 E CA -0.877 55.554 56.400 0.053 0.000 0.757 172 E CB 1.409 31.171 29.700 0.104 0.000 1.231 172 E HN 0.393 nan 8.360 nan 0.000 0.439 173 L N -0.041 121.159 121.223 -0.038 0.000 2.434 173 L HA 0.718 5.058 4.340 0.001 0.000 0.260 173 L C -1.696 175.104 176.870 -0.115 0.000 0.983 173 L CA -0.649 54.209 54.840 0.029 0.000 0.820 173 L CB 1.294 43.405 42.059 0.086 0.000 1.361 173 L HN 0.384 nan 8.230 nan 0.000 0.410 174 F N 2.384 122.458 119.950 0.206 0.000 2.529 174 F HA 0.782 5.309 4.527 0.001 0.000 0.320 174 F C -0.537 175.299 175.800 0.061 0.000 1.118 174 F CA -0.553 57.563 58.000 0.193 0.000 0.915 174 F CB 2.110 41.193 39.000 0.139 0.000 1.161 174 F HN 0.369 nan 8.300 nan 0.000 0.445 175 L N 3.048 124.396 121.223 0.209 0.000 2.346 175 L HA 0.564 4.905 4.340 0.001 0.000 0.276 175 L C -1.243 175.623 176.870 -0.007 0.000 1.006 175 L CA -0.732 54.135 54.840 0.046 0.000 0.817 175 L CB 1.909 43.992 42.059 0.039 0.000 1.272 175 L HN 0.449 nan 8.230 nan 0.000 0.421 176 D N 2.273 122.631 120.400 -0.071 0.000 2.462 176 D HA 0.333 4.973 4.640 0.001 0.000 0.245 176 D C -0.740 175.509 176.300 -0.084 0.000 1.122 176 D CA -0.106 53.842 54.000 -0.085 0.000 0.864 176 D CB 2.336 43.090 40.800 -0.077 0.000 1.098 176 D HN -0.019 nan 8.370 nan 0.000 0.541 177 V N 3.956 123.818 119.914 -0.087 0.000 2.334 177 V HA 0.313 4.434 4.120 0.001 0.000 0.267 177 V C 0.031 176.172 176.094 0.078 0.000 1.040 177 V CA -0.529 61.800 62.300 0.049 0.000 0.866 177 V CB 0.512 32.419 31.823 0.140 0.000 1.019 177 V HN 0.351 nan 8.190 nan 0.000 0.468 178 L N 5.776 127.021 121.223 0.036 0.000 2.280 178 L HA 0.632 4.973 4.340 0.001 0.000 0.287 178 L C 0.071 176.922 176.870 -0.032 0.000 1.023 178 L CA -0.111 54.721 54.840 -0.013 0.000 0.819 178 L CB 1.251 43.276 42.059 -0.057 0.000 1.212 178 L HN 0.569 nan 8.230 nan 0.000 0.420 179 E N 1.810 121.997 120.200 -0.022 0.000 2.293 179 E HA 0.516 4.866 4.350 0.001 0.000 0.270 179 E C -1.143 175.420 176.600 -0.062 0.000 0.879 179 E CA -0.690 55.686 56.400 -0.040 0.000 0.756 179 E CB 2.616 32.343 29.700 0.044 0.000 1.208 179 E HN 0.558 nan 8.360 nan 0.000 0.428 180 S N 0.536 116.194 115.700 -0.069 0.000 2.519 180 S HA 0.443 4.913 4.470 0.001 0.000 0.309 180 S C -0.592 173.982 174.600 -0.044 0.000 1.100 180 S CA -0.827 57.328 58.200 -0.075 0.000 1.059 180 S CB 1.654 64.796 63.200 -0.098 0.000 1.008 180 S HN 0.286 nan 8.310 nan 0.000 0.478 181 V N 3.935 123.842 119.914 -0.012 0.000 2.383 181 V HA 0.444 4.565 4.120 0.001 0.000 0.275 181 V C -0.833 175.299 176.094 0.063 0.000 1.036 181 V CA -0.612 61.727 62.300 0.064 0.000 0.889 181 V CB 0.771 32.715 31.823 0.202 0.000 0.985 181 V HN 0.985 nan 8.190 nan 0.000 0.459 182 N N 6.339 124.948 118.700 -0.153 0.000 2.419 182 N HA 0.515 5.255 4.740 0.001 0.000 0.277 182 N C -1.200 174.189 175.510 -0.202 0.000 1.006 182 N CA -0.415 52.494 53.050 -0.234 0.000 0.923 182 N CB 2.382 40.500 38.487 -0.615 0.000 1.140 182 N HN 0.567 nan 8.380 nan 0.000 0.488 183 L N 2.684 123.782 121.223 -0.207 0.000 2.436 183 L HA 0.538 4.879 4.340 0.001 0.000 0.268 183 L C -1.652 175.060 176.870 -0.264 0.000 0.974 183 L CA -0.548 54.102 54.840 -0.317 0.000 0.826 183 L CB 1.966 43.596 42.059 -0.716 0.000 1.291 183 L HN 0.417 nan 8.230 nan 0.000 0.406 184 L N 6.069 127.193 121.223 -0.164 0.000 2.343 184 L HA 0.594 4.934 4.340 0.001 0.000 0.278 184 L C -1.291 175.520 176.870 -0.099 0.000 0.996 184 L CA -0.415 54.355 54.840 -0.117 0.000 0.831 184 L CB 1.717 43.739 42.059 -0.063 0.000 1.232 184 L HN 0.945 nan 8.230 nan 0.000 0.413 185 M N 4.030 123.570 119.600 -0.099 0.000 2.393 185 M HA 0.364 4.844 4.480 0.001 0.000 0.316 185 M C 0.069 176.343 176.300 -0.044 0.000 1.087 185 M CA -0.277 54.981 55.300 -0.069 0.000 0.937 185 M CB 2.104 34.658 32.600 -0.078 0.000 1.668 185 M HN 0.676 nan 8.290 nan 0.000 0.438 186 S N 4.041 119.723 115.700 -0.030 0.000 2.596 186 S HA 0.398 4.869 4.470 0.001 0.000 0.260 186 S C -2.175 172.415 174.600 -0.015 0.000 1.336 186 S CA -0.775 57.411 58.200 -0.023 0.000 0.993 186 S CB 0.114 63.303 63.200 -0.018 0.000 0.923 186 S HN 0.663 nan 8.310 nan 0.000 0.567 187 P HA -0.011 nan 4.420 nan 0.000 0.219 187 P C 0.440 177.741 177.300 0.002 0.000 1.150 187 P CA 1.000 64.095 63.100 -0.008 0.000 0.814 187 P CB -0.137 31.553 31.700 -0.017 0.000 0.787 188 Q N -1.042 118.758 119.800 0.001 0.000 2.212 188 Q HA 0.459 4.799 4.340 0.001 0.000 0.213 188 Q C 1.183 177.187 176.000 0.008 0.000 0.874 188 Q CA 0.182 55.988 55.803 0.006 0.000 0.965 188 Q CB -0.911 27.829 28.738 0.004 0.000 1.074 188 Q HN 0.206 nan 8.270 nan 0.000 0.473 189 G N -0.460 108.344 108.800 0.007 0.000 2.176 189 G HA2 -0.341 3.619 3.960 0.001 0.000 0.232 189 G HA3 -0.341 3.619 3.960 0.001 0.000 0.232 189 G C -0.027 174.875 174.900 0.004 0.000 0.986 189 G CA -0.016 45.090 45.100 0.009 0.000 0.643 189 G HN 0.432 nan 8.290 nan 0.000 0.522 190 Q N 0.409 120.209 119.800 -0.001 0.000 2.330 190 Q HA 0.400 4.740 4.340 0.001 0.000 0.279 190 Q C 0.315 176.308 176.000 -0.011 0.000 1.024 190 Q CA -0.077 55.724 55.803 -0.004 0.000 0.900 190 Q CB 0.767 29.502 28.738 -0.005 0.000 1.221 190 Q HN 0.213 nan 8.270 nan 0.000 0.396 191 V N 6.915 126.823 119.914 -0.009 0.000 2.389 191 V HA -0.010 4.110 4.120 0.001 0.000 0.264 191 V C 1.060 177.145 176.094 -0.016 0.000 1.049 191 V CA 0.264 62.553 62.300 -0.018 0.000 0.932 191 V CB 0.765 32.585 31.823 -0.006 0.000 1.011 191 V HN 0.847 nan 8.190 nan 0.000 0.475 192 L N 3.470 124.677 121.223 -0.025 0.000 2.249 192 L HA 0.201 4.542 4.340 0.001 0.000 0.207 192 L C 1.002 177.868 176.870 -0.007 0.000 1.090 192 L CA 0.876 55.706 54.840 -0.017 0.000 0.802 192 L CB 0.238 42.283 42.059 -0.023 0.000 0.947 192 L HN 0.641 nan 8.230 nan 0.000 0.453 193 S N -1.269 114.425 115.700 -0.010 0.000 2.535 193 S HA 0.792 5.262 4.470 0.001 0.000 0.272 193 S C -1.502 173.104 174.600 0.010 0.000 1.149 193 S CA -0.304 57.906 58.200 0.017 0.000 0.888 193 S CB 1.855 65.072 63.200 0.028 0.000 1.110 193 S HN 0.152 nan 8.310 nan 0.000 0.463 194 A N 3.108 125.959 122.820 0.052 0.000 2.612 194 A HA 0.915 5.235 4.320 0.001 0.000 0.293 194 A C -1.239 176.429 177.584 0.139 0.000 1.075 194 A CA -0.577 51.479 52.037 0.031 0.000 0.680 194 A CB 1.434 20.444 19.000 0.017 0.000 1.279 194 A HN 1.357 nan 8.150 nan 0.000 0.411 195 H N -1.317 117.777 119.070 0.039 0.000 3.020 195 H HA 0.540 5.097 4.556 0.001 0.000 0.303 195 H C -2.395 172.965 175.328 0.054 0.000 1.332 195 H CA -0.640 55.434 56.048 0.043 0.000 1.282 195 H CB 0.513 30.288 29.762 0.022 0.000 1.928 195 H HN 0.680 nan 8.280 nan 0.000 0.519 196 V N 2.018 122.068 119.914 0.227 0.000 2.555 196 V HA 0.404 4.524 4.120 0.001 0.000 0.302 196 V C -0.029 176.158 176.094 0.153 0.000 1.038 196 V CA -0.628 61.762 62.300 0.150 0.000 0.887 196 V CB 1.778 33.687 31.823 0.143 0.000 0.991 196 V HN 0.810 nan 8.190 nan 0.000 0.434 197 S N 2.616 118.345 115.700 0.048 0.000 2.454 197 S HA 0.833 5.304 4.470 0.001 0.000 0.306 197 S C 0.184 174.605 174.600 -0.299 0.000 1.100 197 S CA -0.557 57.572 58.200 -0.118 0.000 1.087 197 S CB 1.746 64.904 63.200 -0.071 0.000 1.019 197 S HN 1.099 nan 8.310 nan 0.000 0.480 198 G N 1.597 109.958 108.800 -0.732 0.000 2.569 198 G HA2 0.806 4.766 3.960 0.001 0.000 0.300 198 G HA3 0.806 4.766 3.960 0.001 0.000 0.300 198 G C -1.136 173.247 174.900 -0.862 0.000 1.269 198 G CA -1.110 43.385 45.100 -1.008 0.000 0.959 198 G HN 0.773 nan 8.290 nan 0.000 0.478 199 R N -0.794 119.475 120.500 -0.384 0.000 2.643 199 R HA 0.652 4.992 4.340 0.001 0.000 0.269 199 R C -1.999 174.300 176.300 -0.002 0.000 1.037 199 R CA -0.810 55.193 56.100 -0.162 0.000 0.894 199 R CB 1.813 32.016 30.300 -0.162 0.000 1.238 199 R HN 0.334 nan 8.270 nan 0.000 0.459 200 V N 2.278 122.194 119.914 0.004 0.000 2.398 200 V HA 0.412 4.532 4.120 0.001 0.000 0.286 200 V C -0.284 175.656 176.094 -0.257 0.000 1.026 200 V CA -0.758 61.484 62.300 -0.096 0.000 0.868 200 V CB 1.692 33.419 31.823 -0.161 0.000 0.982 200 V HN 0.544 nan 8.190 nan 0.000 0.443 201 V N 6.043 125.802 119.914 -0.259 0.000 2.513 201 V HA 0.536 4.656 4.120 0.001 0.000 0.299 201 V C -0.133 175.732 176.094 -0.381 0.000 1.035 201 V CA -0.493 61.596 62.300 -0.351 0.000 0.889 201 V CB 1.771 33.460 31.823 -0.224 0.000 0.988 201 V HN 0.918 nan 8.190 nan 0.000 0.440 202 M N 4.776 124.015 119.600 -0.602 0.000 2.311 202 M HA 0.613 5.093 4.480 0.001 0.000 0.325 202 M C -1.164 174.997 176.300 -0.232 0.000 1.061 202 M CA -0.554 54.504 55.300 -0.404 0.000 0.957 202 M CB 1.441 33.745 32.600 -0.494 0.000 1.646 202 M HN 0.509 nan 8.290 nan 0.000 0.434 203 K N 2.957 123.336 120.400 -0.034 0.000 2.394 203 K HA 0.463 4.784 4.320 0.001 0.000 0.260 203 K C -1.147 175.403 176.600 -0.084 0.000 0.967 203 K CA -0.476 55.779 56.287 -0.053 0.000 0.855 203 K CB 1.765 34.258 32.500 -0.010 0.000 1.101 203 K HN 0.646 nan 8.250 nan 0.000 0.433 204 S N 1.612 117.156 115.700 -0.260 0.000 2.482 204 S HA 0.532 5.003 4.470 0.001 0.000 0.303 204 S C -0.953 173.246 174.600 -0.667 0.000 1.091 204 S CA -0.920 57.137 58.200 -0.237 0.000 1.057 204 S CB 0.467 63.698 63.200 0.052 0.000 1.031 204 S HN 0.485 nan 8.310 nan 0.000 0.485 205 Y N 2.144 122.386 120.300 -0.096 0.000 2.787 205 Y HA 0.541 5.092 4.550 0.001 0.000 0.352 205 Y C -0.587 175.080 175.900 -0.389 0.000 1.027 205 Y CA -0.788 56.944 58.100 -0.614 0.000 1.219 205 Y CB 0.419 38.244 38.460 -1.057 0.000 1.110 205 Y HN 0.487 nan 8.280 nan 0.000 0.614 206 L N 1.204 122.525 121.223 0.162 0.000 2.365 206 L HA 0.573 4.913 4.340 0.001 0.000 0.273 206 L C 0.045 177.113 176.870 0.330 0.000 1.000 206 L CA -0.935 54.042 54.840 0.228 0.000 0.819 206 L CB 2.230 44.446 42.059 0.261 0.000 1.284 206 L HN 0.304 nan 8.230 nan 0.000 0.418 207 S N 1.239 117.000 115.700 0.102 0.000 2.564 207 S HA 0.544 5.014 4.470 0.001 0.000 0.278 207 S C 0.691 175.468 174.600 0.294 0.000 1.333 207 S CA 0.570 58.837 58.200 0.113 0.000 1.048 207 S CB 1.202 64.321 63.200 -0.135 0.000 0.900 207 S HN 1.019 nan 8.310 nan 0.000 0.505 208 G N 2.970 111.882 108.800 0.187 0.000 2.536 208 G HA2 -0.212 3.749 3.960 0.001 0.000 0.280 208 G HA3 -0.212 3.749 3.960 0.001 0.000 0.280 208 G C -0.308 174.672 174.900 0.134 0.000 1.152 208 G CA 0.178 45.372 45.100 0.156 0.000 0.970 208 G HN 0.581 nan 8.290 nan 0.000 0.549 209 M N 2.844 122.515 119.600 0.119 0.000 2.854 209 M HA 0.318 4.799 4.480 0.001 0.000 0.203 209 M C -2.479 173.878 176.300 0.094 0.000 1.069 209 M CA -1.903 53.449 55.300 0.085 0.000 0.803 209 M CB 0.628 33.250 32.600 0.036 0.000 1.380 209 M HN 0.363 nan 8.290 nan 0.000 0.494 210 P HA 0.142 nan 4.420 nan 0.000 0.276 210 P C -0.670 176.655 177.300 0.042 0.000 1.235 210 P CA 0.117 63.282 63.100 0.108 0.000 0.772 210 P CB 0.728 32.538 31.700 0.184 0.000 0.871 211 E N 2.420 122.617 120.200 -0.004 0.000 2.223 211 E HA 0.283 4.633 4.350 0.001 0.000 0.282 211 E C -0.354 176.139 176.600 -0.178 0.000 1.046 211 E CA -0.401 55.937 56.400 -0.104 0.000 0.857 211 E CB 0.445 30.058 29.700 -0.144 0.000 1.055 211 E HN 0.422 nan 8.360 nan 0.000 0.409 212 C N 3.148 122.216 119.300 -0.387 0.000 2.454 212 C HA 0.442 4.903 4.460 0.001 0.000 0.336 212 C C 0.193 174.859 174.990 -0.540 0.000 1.189 212 C CA -0.762 57.974 59.018 -0.471 0.000 1.877 212 C CB 0.818 28.120 27.740 -0.730 0.000 2.348 212 C HN 0.643 nan 8.230 nan 0.000 0.508 213 K N 1.625 121.923 120.400 -0.171 0.000 2.507 213 K HA 0.387 4.708 4.320 0.001 0.000 0.252 213 K C -1.467 175.325 176.600 0.319 0.000 0.943 213 K CA -0.356 55.957 56.287 0.044 0.000 0.808 213 K CB 1.836 34.389 32.500 0.087 0.000 1.142 213 K HN 0.604 nan 8.250 nan 0.000 0.426 214 F N 2.000 122.069 119.950 0.198 0.000 2.404 214 F HA 0.441 4.968 4.527 0.000 0.000 0.358 214 F C 0.221 175.953 175.800 -0.112 0.000 1.120 214 F CA -0.580 57.498 58.000 0.129 0.000 1.144 214 F CB 1.044 40.213 39.000 0.280 0.000 1.133 214 F HN 0.533 nan 8.300 nan 0.000 0.495 215 G N 7.721 115.914 108.800 -1.011 0.000 2.416 215 G HA2 0.598 4.558 3.960 0.001 0.000 0.324 215 G HA3 0.598 4.558 3.960 0.001 0.000 0.324 215 G C -1.132 173.100 174.900 -1.112 0.000 1.194 215 G CA -0.886 43.420 45.100 -1.323 0.000 0.922 215 G HN 0.793 nan 8.290 nan 0.000 0.467 216 M N 1.003 120.162 119.600 -0.735 0.000 2.745 216 M HA 0.540 5.020 4.480 0.001 0.000 0.290 216 M C -0.272 175.870 176.300 -0.263 0.000 1.262 216 M CA -1.208 53.796 55.300 -0.494 0.000 0.795 216 M CB 1.863 34.181 32.600 -0.469 0.000 1.758 216 M HN 0.264 nan 8.290 nan 0.000 0.461 217 N N 0.490 119.093 118.700 -0.162 0.000 3.250 217 N HA 0.147 4.888 4.740 0.001 0.000 0.307 217 N C -1.435 174.030 175.510 -0.076 0.000 1.355 217 N CA -0.146 52.846 53.050 -0.097 0.000 1.192 217 N CB -0.477 37.971 38.487 -0.065 0.000 1.478 217 N HN 0.763 nan 8.380 nan 0.000 0.543 218 D N 0.443 120.794 120.400 -0.081 0.000 2.348 218 D HA 0.485 5.125 4.640 0.001 0.000 0.249 218 D C -0.462 175.821 176.300 -0.028 0.000 1.110 218 D CA -0.041 53.928 54.000 -0.052 0.000 0.967 218 D CB 1.282 42.054 40.800 -0.045 0.000 1.139 218 D HN 0.226 nan 8.370 nan 0.000 0.466 239 Q N -0.187 119.594 119.800 -0.032 0.000 2.352 239 Q HA -0.145 4.196 4.340 0.001 0.000 0.347 239 Q C -0.732 175.250 176.000 -0.029 0.000 1.233 239 Q CA 1.675 57.456 55.803 -0.037 0.000 1.080 239 Q CB -2.411 26.298 28.738 -0.048 0.000 1.195 239 Q HN 1.082 nan 8.270 nan 0.000 0.297 240 S N 3.380 119.066 115.700 -0.023 0.000 2.680 240 S HA 0.612 5.083 4.470 0.001 0.000 0.262 240 S C -0.040 174.551 174.600 -0.014 0.000 1.138 240 S CA -0.574 57.613 58.200 -0.021 0.000 1.072 240 S CB 0.287 63.477 63.200 -0.017 0.000 1.097 240 S HN 0.642 nan 8.310 nan 0.000 0.468 241 I N 2.375 122.934 120.570 -0.018 0.000 2.797 241 I HA 0.931 5.101 4.170 0.001 0.000 0.310 241 I C -0.056 176.056 176.117 -0.007 0.000 0.990 241 I CA -0.757 60.539 61.300 -0.008 0.000 1.228 241 I CB 1.407 39.405 38.000 -0.003 0.000 1.406 241 I HN 0.555 nan 8.210 nan 0.000 0.534 242 A N 6.389 129.215 122.820 0.010 0.000 2.277 242 A HA 0.631 4.952 4.320 0.001 0.000 0.318 242 A C -0.409 177.192 177.584 0.028 0.000 1.339 242 A CA -0.551 51.496 52.037 0.017 0.000 0.875 242 A CB -0.065 18.949 19.000 0.024 0.000 1.158 242 A HN 0.686 nan 8.150 nan 0.000 0.514 243 I N 2.944 123.523 120.570 0.016 0.000 2.322 243 I HA 0.096 4.267 4.170 0.001 0.000 0.292 243 I C 0.150 176.292 176.117 0.042 0.000 1.060 243 I CA -0.436 60.883 61.300 0.031 0.000 1.309 243 I CB 1.104 39.101 38.000 -0.006 0.000 1.415 243 I HN 0.647 nan 8.210 nan 0.000 0.492 244 D N 4.428 124.860 120.400 0.053 0.000 2.123 244 D HA -0.066 4.574 4.640 0.001 0.000 0.200 244 D C 0.374 176.691 176.300 0.028 0.000 0.976 244 D CA 1.314 55.336 54.000 0.036 0.000 0.831 244 D CB 0.107 40.924 40.800 0.028 0.000 0.974 244 D HN 0.694 nan 8.370 nan 0.000 0.469 245 D N -1.116 119.304 120.400 0.033 0.000 2.694 245 D HA 0.300 4.940 4.640 0.001 0.000 0.260 245 D C -0.886 175.418 176.300 0.006 0.000 1.250 245 D CA -0.751 53.258 54.000 0.015 0.000 0.763 245 D CB 1.905 42.704 40.800 -0.002 0.000 1.311 245 D HN 0.262 nan 8.370 nan 0.000 0.420 246 C N -0.892 118.375 119.300 -0.054 0.000 3.302 246 C HA 0.889 5.349 4.460 0.001 0.000 0.347 246 C C -0.718 174.082 174.990 -0.316 0.000 1.218 246 C CA -0.198 58.725 59.018 -0.158 0.000 1.234 246 C CB 1.017 28.644 27.740 -0.189 0.000 1.551 246 C HN 0.972 nan 8.230 nan 0.000 0.501 247 T N -0.679 113.623 114.554 -0.419 0.000 2.906 247 T HA 0.831 5.181 4.350 0.001 0.000 0.295 247 T C -1.066 173.333 174.700 -0.501 0.000 1.075 247 T CA -0.432 61.443 62.100 -0.374 0.000 1.005 247 T CB 1.553 70.335 68.868 -0.143 0.000 1.136 247 T HN 0.763 nan 8.240 nan 0.000 0.498 248 F N 0.564 120.507 119.950 -0.011 0.000 2.561 248 F HA 0.437 4.965 4.527 0.001 0.000 0.321 248 F C 0.920 176.692 175.800 -0.047 0.000 1.065 248 F CA -1.184 56.804 58.000 -0.021 0.000 0.934 248 F CB 1.611 40.601 39.000 -0.017 0.000 1.215 248 F HN 0.751 nan 8.300 nan 0.000 0.471 249 H N 2.566 121.698 119.070 0.102 0.000 2.929 249 H HA -0.050 4.506 4.556 0.000 0.000 0.358 249 H C 1.065 176.309 175.328 -0.140 0.000 1.111 249 H CA 0.692 56.720 56.048 -0.033 0.000 1.409 249 H CB 1.113 30.867 29.762 -0.013 0.000 1.373 249 H HN 0.812 nan 8.280 nan 0.000 0.610 250 Q N 2.696 121.971 119.800 -0.874 0.000 2.217 250 Q HA -0.200 4.140 4.340 0.001 0.000 0.209 250 Q C 2.305 177.974 176.000 -0.551 0.000 0.988 250 Q CA 2.249 57.682 55.803 -0.618 0.000 0.878 250 Q CB -0.179 28.118 28.738 -0.734 0.000 0.909 250 Q HN 0.785 nan 8.270 nan 0.000 0.424 251 C N -1.571 117.428 119.300 -0.501 0.000 2.500 251 C HA 0.249 4.710 4.460 0.001 0.000 0.273 251 C C 1.060 175.997 174.990 -0.087 0.000 1.428 251 C CA -0.839 57.837 59.018 -0.570 0.000 1.766 251 C CB -1.009 26.349 27.740 -0.637 0.000 1.817 251 C HN 0.072 nan 8.230 nan 0.000 0.543 252 V N 3.805 123.677 119.914 -0.069 0.000 2.508 252 V HA 0.249 4.369 4.120 0.001 0.000 0.281 252 V C 0.266 176.318 176.094 -0.070 0.000 1.041 252 V CA 0.227 62.489 62.300 -0.063 0.000 1.016 252 V CB 0.093 31.755 31.823 -0.268 0.000 0.984 252 V HN 0.436 nan 8.190 nan 0.000 0.478 253 R N 5.743 126.229 120.500 -0.023 0.000 2.242 253 R HA 0.258 4.598 4.340 0.001 0.000 0.334 253 R C 0.710 176.956 176.300 -0.090 0.000 1.071 253 R CA -0.537 55.550 56.100 -0.022 0.000 0.922 253 R CB 0.424 30.734 30.300 0.018 0.000 1.023 253 R HN 0.498 nan 8.270 nan 0.000 0.458 254 L N 1.293 122.469 121.223 -0.078 0.000 1.950 254 L HA -0.226 4.115 4.340 0.001 0.000 0.233 254 L C 1.546 178.378 176.870 -0.063 0.000 1.090 254 L CA 1.874 56.666 54.840 -0.080 0.000 0.809 254 L CB -2.024 40.032 42.059 -0.005 0.000 0.905 254 L HN 0.670 nan 8.230 nan 0.000 0.439 262 S N 1.581 117.286 115.700 0.008 0.000 2.800 262 S HA 0.609 5.079 4.470 0.001 0.000 0.293 262 S C -1.353 173.251 174.600 0.007 0.000 1.209 262 S CA -0.610 57.602 58.200 0.020 0.000 0.884 262 S CB 1.148 64.369 63.200 0.036 0.000 1.244 262 S HN 0.371 nan 8.310 nan 0.000 0.540 263 I N 2.056 122.665 120.570 0.064 0.000 2.297 263 I HA 0.456 4.626 4.170 0.001 0.000 0.291 263 I C -0.323 175.923 176.117 0.215 0.000 1.033 263 I CA 0.155 61.508 61.300 0.090 0.000 1.253 263 I CB 1.432 39.580 38.000 0.246 0.000 1.396 263 I HN 0.214 nan 8.210 nan 0.000 0.476 264 S N 6.340 122.142 115.700 0.170 0.000 2.526 264 S HA 0.883 5.353 4.470 0.001 0.000 0.293 264 S C -0.893 173.887 174.600 0.300 0.000 1.092 264 S CA -0.492 57.790 58.200 0.138 0.000 0.980 264 S CB 1.555 64.753 63.200 -0.002 0.000 1.048 264 S HN 0.462 nan 8.310 nan 0.000 0.483 265 F N -0.048 119.917 119.950 0.025 0.000 2.746 265 F HA 0.564 5.091 4.527 0.000 0.000 0.311 265 F C -1.903 173.958 175.800 0.102 0.000 1.135 265 F CA -1.269 56.767 58.000 0.061 0.000 0.954 265 F CB 0.294 39.323 39.000 0.048 0.000 1.276 265 F HN 0.331 nan 8.300 nan 0.000 0.440 266 I N 4.481 125.246 120.570 0.325 0.000 2.312 266 I HA 0.366 4.537 4.170 0.001 0.000 0.291 266 I C -2.171 174.234 176.117 0.480 0.000 1.031 266 I CA -1.882 59.603 61.300 0.308 0.000 1.293 266 I CB 1.426 39.575 38.000 0.248 0.000 1.403 266 I HN 0.340 nan 8.210 nan 0.000 0.484 267 P HA 0.309 nan 4.420 nan 0.000 0.276 267 P C -2.672 174.626 177.300 -0.003 0.000 1.244 267 P CA -1.931 61.253 63.100 0.142 0.000 0.801 267 P CB 0.130 32.054 31.700 0.374 0.000 1.006 268 P HA 0.083 nan 4.420 nan 0.000 0.270 268 P C -0.327 176.958 177.300 -0.025 0.000 1.223 268 P CA 0.254 63.298 63.100 -0.094 0.000 0.785 268 P CB 0.086 31.570 31.700 -0.359 0.000 0.923 269 D N 0.473 120.919 120.400 0.077 0.000 2.382 269 D HA 0.431 5.071 4.640 0.001 0.000 0.245 269 D C 0.798 177.145 176.300 0.078 0.000 1.120 269 D CA 1.266 55.333 54.000 0.112 0.000 0.890 269 D CB 0.107 41.007 40.800 0.166 0.000 1.201 269 D HN 0.634 nan 8.370 nan 0.000 0.433 270 G N 2.458 111.240 108.800 -0.029 0.000 2.512 270 G HA2 -0.152 3.808 3.960 0.001 0.000 0.210 270 G HA3 -0.152 3.808 3.960 0.001 0.000 0.210 270 G C -0.657 174.238 174.900 -0.008 0.000 1.295 270 G CA -0.325 44.754 45.100 -0.036 0.000 0.934 270 G HN 0.678 nan 8.290 nan 0.000 0.554 271 E N 0.272 120.504 120.200 0.053 0.000 2.249 271 E HA 0.625 4.975 4.350 0.001 0.000 0.280 271 E C -0.598 176.108 176.600 0.175 0.000 1.016 271 E CA -0.302 56.130 56.400 0.053 0.000 0.830 271 E CB 0.988 30.698 29.700 0.017 0.000 1.081 271 E HN 1.031 nan 8.360 nan 0.000 0.395 272 F N 0.430 120.315 119.950 -0.109 0.000 2.741 272 F HA 0.403 4.930 4.527 0.000 0.000 0.313 272 F C -1.127 174.588 175.800 -0.142 0.000 1.153 272 F CA -1.215 56.707 58.000 -0.130 0.000 0.931 272 F CB 0.957 39.816 39.000 -0.235 0.000 1.335 272 F HN 0.298 nan 8.300 nan 0.000 0.460 273 E N 2.121 122.247 120.200 -0.122 0.000 2.089 273 E HA 0.278 4.628 4.350 0.001 0.000 0.284 273 E C 0.103 176.559 176.600 -0.240 0.000 1.023 273 E CA -0.555 55.706 56.400 -0.232 0.000 0.819 273 E CB 1.374 31.040 29.700 -0.056 0.000 1.076 273 E HN 0.819 nan 8.360 nan 0.000 0.396 274 L N 6.199 127.090 121.223 -0.553 0.000 2.023 274 L HA 0.046 4.387 4.340 0.001 0.000 0.205 274 L C 0.567 177.395 176.870 -0.071 0.000 1.073 274 L CA 1.647 56.260 54.840 -0.379 0.000 0.745 274 L CB -0.031 41.626 42.059 -0.670 0.000 0.900 274 L HN 0.732 nan 8.230 nan 0.000 0.435 275 M N -2.066 117.464 119.600 -0.116 0.000 2.683 275 M HA 0.452 4.932 4.480 0.001 0.000 0.274 275 M C -0.811 175.440 176.300 -0.083 0.000 1.272 275 M CA -0.865 54.368 55.300 -0.111 0.000 0.833 275 M CB 2.237 34.745 32.600 -0.154 0.000 1.708 275 M HN -0.152 nan 8.290 nan 0.000 0.463 276 R N 1.252 121.677 120.500 -0.125 0.000 2.621 276 R HA 0.768 5.109 4.340 0.001 0.000 0.292 276 R C -2.138 174.123 176.300 -0.064 0.000 0.969 276 R CA -0.430 55.590 56.100 -0.133 0.000 0.887 276 R CB 2.062 32.273 30.300 -0.148 0.000 1.180 276 R HN 0.859 nan 8.270 nan 0.000 0.450 277 Y N -0.348 119.882 120.300 -0.117 0.000 2.689 277 Y HA 0.637 5.187 4.550 0.001 0.000 0.333 277 Y C -1.281 174.592 175.900 -0.044 0.000 1.190 277 Y CA -1.362 56.679 58.100 -0.098 0.000 1.063 277 Y CB 1.379 39.793 38.460 -0.076 0.000 1.294 277 Y HN 0.425 nan 8.280 nan 0.000 0.466 278 R N 0.328 120.926 120.500 0.164 0.000 2.686 278 R HA 0.779 5.119 4.340 0.001 0.000 0.283 278 R C -1.679 174.721 176.300 0.168 0.000 0.978 278 R CA -0.603 55.556 56.100 0.098 0.000 0.897 278 R CB 2.431 32.728 30.300 -0.005 0.000 1.192 278 R HN 0.956 nan 8.270 nan 0.000 0.457 279 T N 0.940 115.595 114.554 0.168 0.000 2.912 279 T HA 0.290 4.641 4.350 0.001 0.000 0.299 279 T C 0.290 175.073 174.700 0.139 0.000 1.052 279 T CA -0.455 61.738 62.100 0.156 0.000 0.996 279 T CB 1.862 70.850 68.868 0.200 0.000 1.070 279 T HN 0.788 nan 8.240 nan 0.000 0.465 280 T N -1.422 113.194 114.554 0.104 0.000 2.980 280 T HA 0.226 4.577 4.350 0.001 0.000 0.252 280 T C 0.550 175.298 174.700 0.079 0.000 0.962 280 T CA -0.258 61.903 62.100 0.102 0.000 0.932 280 T CB 0.233 69.148 68.868 0.077 0.000 1.188 280 T HN 0.308 nan 8.240 nan 0.000 0.500 281 K N 2.281 122.720 120.400 0.065 0.000 2.174 281 K HA 0.427 4.747 4.320 0.001 0.000 0.275 281 K C -0.395 176.238 176.600 0.055 0.000 1.015 281 K CA -0.333 55.985 56.287 0.051 0.000 0.933 281 K CB 0.272 32.794 32.500 0.038 0.000 1.025 281 K HN 0.412 nan 8.250 nan 0.000 0.463 282 D N 0.273 120.702 120.400 0.048 0.000 2.716 282 D HA -0.169 4.471 4.640 0.001 0.000 0.239 282 D C -0.274 176.063 176.300 0.062 0.000 1.125 282 D CA 0.659 54.686 54.000 0.045 0.000 0.681 282 D CB -1.232 39.587 40.800 0.033 0.000 1.070 282 D HN 0.495 nan 8.370 nan 0.000 0.432 283 I N 0.404 121.020 120.570 0.077 0.000 2.581 283 I HA 0.171 4.341 4.170 0.001 0.000 0.288 283 I C 1.331 177.515 176.117 0.111 0.000 1.047 283 I CA -0.586 60.776 61.300 0.104 0.000 1.374 283 I CB 0.880 38.950 38.000 0.116 0.000 1.423 283 I HN -0.072 nan 8.210 nan 0.000 0.549 284 I N 6.713 127.370 120.570 0.144 0.000 2.308 284 I HA 0.127 4.297 4.170 0.001 0.000 0.293 284 I C -0.258 175.988 176.117 0.214 0.000 1.078 284 I CA -0.176 61.220 61.300 0.161 0.000 1.292 284 I CB 0.222 38.335 38.000 0.189 0.000 1.423 284 I HN 0.289 nan 8.210 nan 0.000 0.493 285 L N 9.405 130.742 121.223 0.189 0.000 2.385 285 L HA 0.161 4.501 4.340 0.001 0.000 0.281 285 L C -1.354 175.650 176.870 0.224 0.000 1.106 285 L CA -1.304 53.695 54.840 0.266 0.000 0.856 285 L CB 0.229 42.428 42.059 0.233 0.000 1.186 285 L HN 0.404 nan 8.230 nan 0.000 0.453 286 P HA -0.090 nan 4.420 nan 0.000 0.220 286 P C -0.348 176.724 177.300 -0.380 0.000 1.148 286 P CA 1.281 64.312 63.100 -0.115 0.000 0.803 286 P CB 0.217 31.575 31.700 -0.569 0.000 0.782 287 F N -1.934 118.024 119.950 0.012 0.000 2.578 287 F HA 0.475 5.002 4.527 0.001 0.000 0.311 287 F C 0.581 176.505 175.800 0.206 0.000 1.094 287 F CA -1.171 56.859 58.000 0.050 0.000 0.923 287 F CB 1.963 40.908 39.000 -0.091 0.000 1.230 287 F HN -0.519 nan 8.300 nan 0.000 0.450 288 R N 1.705 122.402 120.500 0.329 0.000 2.393 288 R HA 0.771 5.111 4.340 0.001 0.000 0.310 288 R C -1.834 174.614 176.300 0.247 0.000 0.968 288 R CA -0.489 55.758 56.100 0.244 0.000 0.867 288 R CB 1.458 31.843 30.300 0.142 0.000 1.124 288 R HN 0.515 nan 8.270 nan 0.000 0.450 289 V N 6.594 126.635 119.914 0.212 0.000 2.427 289 V HA 0.408 4.528 4.120 0.001 0.000 0.286 289 V C -0.013 176.154 176.094 0.122 0.000 1.034 289 V CA -0.568 61.836 62.300 0.173 0.000 0.893 289 V CB 1.542 33.470 31.823 0.175 0.000 0.982 289 V HN 0.686 nan 8.190 nan 0.000 0.452 290 I N 7.318 127.957 120.570 0.115 0.000 2.437 290 I HA 0.377 4.547 4.170 0.001 0.000 0.279 290 I C -2.519 173.644 176.117 0.076 0.000 1.028 290 I CA -1.752 59.598 61.300 0.083 0.000 1.142 290 I CB 2.182 40.227 38.000 0.076 0.000 1.266 290 I HN 0.421 nan 8.210 nan 0.000 0.461 291 P HA 0.416 nan 4.420 nan 0.000 0.286 291 P C -1.082 176.241 177.300 0.038 0.000 1.261 291 P CA -0.583 62.549 63.100 0.053 0.000 0.821 291 P CB 2.428 34.153 31.700 0.042 0.000 1.013 292 L N 3.168 124.412 121.223 0.036 0.000 2.406 292 L HA 0.528 4.869 4.340 0.001 0.000 0.272 292 L C -0.907 175.982 176.870 0.031 0.000 0.980 292 L CA -0.829 54.028 54.840 0.028 0.000 0.831 292 L CB 2.053 44.125 42.059 0.022 0.000 1.253 292 L HN 0.176 nan 8.230 nan 0.000 0.406 293 V N 5.650 125.586 119.914 0.035 0.000 2.531 293 V HA 0.671 4.791 4.120 0.001 0.000 0.301 293 V C -1.173 174.948 176.094 0.043 0.000 1.034 293 V CA -0.400 61.930 62.300 0.051 0.000 0.865 293 V CB 1.827 33.702 31.823 0.088 0.000 0.995 293 V HN 0.869 nan 8.190 nan 0.000 0.424 294 R N 4.895 125.418 120.500 0.037 0.000 2.476 294 R HA 0.513 4.853 4.340 0.001 0.000 0.305 294 R C -0.711 175.606 176.300 0.028 0.000 0.965 294 R CA -0.497 55.620 56.100 0.027 0.000 0.867 294 R CB 1.703 32.012 30.300 0.014 0.000 1.176 294 R HN 0.872 nan 8.270 nan 0.000 0.447 295 E N 3.362 123.580 120.200 0.031 0.000 2.259 295 E HA 0.173 4.523 4.350 0.001 0.000 0.281 295 E C -0.709 175.898 176.600 0.012 0.000 1.037 295 E CA -0.554 55.863 56.400 0.027 0.000 0.854 295 E CB 2.158 31.880 29.700 0.035 0.000 1.051 295 E HN 0.208 nan 8.360 nan 0.000 0.409 296 V N 3.758 123.673 119.914 0.001 0.000 2.293 296 V HA 0.320 4.440 4.120 0.001 0.000 0.275 296 V C 0.916 177.005 176.094 -0.008 0.000 1.021 296 V CA 0.187 62.484 62.300 -0.005 0.000 0.815 296 V CB 0.326 32.142 31.823 -0.012 0.000 1.025 296 V HN 1.032 nan 8.190 nan 0.000 0.448 297 G N 6.096 114.894 108.800 -0.004 0.000 2.627 297 G HA2 -0.328 3.632 3.960 0.001 0.000 0.312 297 G HA3 -0.328 3.632 3.960 0.001 0.000 0.312 297 G C 0.623 175.520 174.900 -0.006 0.000 1.299 297 G CA 0.940 46.037 45.100 -0.005 0.000 0.989 297 G HN 0.719 nan 8.290 nan 0.000 0.547 298 R N -0.436 120.058 120.500 -0.011 0.000 2.397 298 R HA 0.315 4.656 4.340 0.001 0.000 0.241 298 R C 2.277 178.561 176.300 -0.026 0.000 0.914 298 R CA 0.854 56.946 56.100 -0.013 0.000 1.071 298 R CB 0.270 30.564 30.300 -0.011 0.000 1.116 298 R HN 0.533 nan 8.270 nan 0.000 0.524 299 T N -0.280 114.257 114.554 -0.027 0.000 3.031 299 T HA 0.159 4.509 4.350 0.001 0.000 0.254 299 T C 0.309 174.979 174.700 -0.050 0.000 1.060 299 T CA 0.815 62.892 62.100 -0.037 0.000 1.135 299 T CB 0.329 69.179 68.868 -0.030 0.000 0.896 299 T HN -0.018 nan 8.240 nan 0.000 0.472 300 K N 0.217 120.590 120.400 -0.046 0.000 2.508 300 K HA 0.645 4.965 4.320 0.001 0.000 0.260 300 K C -1.712 174.863 176.600 -0.042 0.000 0.949 300 K CA -0.639 55.615 56.287 -0.054 0.000 0.834 300 K CB 2.409 34.883 32.500 -0.045 0.000 1.365 300 K HN 0.092 nan 8.250 nan 0.000 0.437 301 L N 2.634 123.827 121.223 -0.051 0.000 2.325 301 L HA 0.382 4.723 4.340 0.001 0.000 0.281 301 L C -0.436 176.420 176.870 -0.023 0.000 1.004 301 L CA -0.807 54.022 54.840 -0.018 0.000 0.823 301 L CB 1.656 43.713 42.059 -0.004 0.000 1.236 301 L HN 0.468 nan 8.230 nan 0.000 0.415 302 E N 3.864 124.058 120.200 -0.010 0.000 2.152 302 E HA 0.274 4.624 4.350 0.001 0.000 0.285 302 E C -0.820 175.780 176.600 -0.000 0.000 1.043 302 E CA -0.340 56.050 56.400 -0.016 0.000 0.839 302 E CB 2.358 32.050 29.700 -0.014 0.000 1.069 302 E HN 0.185 nan 8.360 nan 0.000 0.399 303 V N 4.106 124.015 119.914 -0.008 0.000 2.370 303 V HA 0.252 4.372 4.120 0.001 0.000 0.283 303 V C 0.225 176.309 176.094 -0.017 0.000 1.023 303 V CA -0.661 61.643 62.300 0.006 0.000 0.857 303 V CB 1.582 33.417 31.823 0.021 0.000 0.985 303 V HN 0.472 nan 8.190 nan 0.000 0.443 304 K N 4.075 124.473 120.400 -0.004 0.000 2.292 304 K HA 0.768 5.088 4.320 0.001 0.000 0.257 304 K C -1.769 174.837 176.600 0.011 0.000 0.940 304 K CA -0.498 55.779 56.287 -0.016 0.000 0.811 304 K CB 2.080 34.572 32.500 -0.013 0.000 1.120 304 K HN 0.463 nan 8.250 nan 0.000 0.428 305 V N 4.764 124.682 119.914 0.007 0.000 2.443 305 V HA 0.279 4.399 4.120 0.001 0.000 0.293 305 V C -0.638 175.536 176.094 0.133 0.000 1.021 305 V CA -0.913 61.434 62.300 0.078 0.000 0.848 305 V CB 1.757 33.653 31.823 0.123 0.000 0.998 305 V HN 0.562 nan 8.190 nan 0.000 0.424 306 V N 6.552 126.550 119.914 0.140 0.000 2.481 306 V HA 0.556 4.676 4.120 0.001 0.000 0.286 306 V C -0.036 176.179 176.094 0.202 0.000 1.042 306 V CA -0.495 61.908 62.300 0.171 0.000 0.928 306 V CB 1.662 33.553 31.823 0.114 0.000 0.986 306 V HN 0.800 nan 8.190 nan 0.000 0.462 307 I N 1.457 122.165 120.570 0.230 0.000 2.474 307 I HA 0.678 4.849 4.170 0.001 0.000 0.294 307 I C -0.521 175.724 176.117 0.212 0.000 1.005 307 I CA -0.712 60.708 61.300 0.200 0.000 1.113 307 I CB 1.701 39.751 38.000 0.082 0.000 1.289 307 I HN 0.408 nan 8.210 nan 0.000 0.436 308 K N 4.473 125.016 120.400 0.239 0.000 2.323 308 K HA 0.414 4.734 4.320 0.001 0.000 0.259 308 K C -0.542 176.103 176.600 0.075 0.000 0.947 308 K CA -0.633 55.729 56.287 0.126 0.000 0.819 308 K CB 2.300 34.838 32.500 0.063 0.000 1.109 308 K HN 0.875 nan 8.250 nan 0.000 0.429 309 S N 1.657 117.272 115.700 -0.142 0.000 2.513 309 S HA 0.182 4.653 4.470 0.001 0.000 0.276 309 S C -0.096 174.117 174.600 -0.645 0.000 1.254 309 S CA -0.764 57.050 58.200 -0.644 0.000 1.053 309 S CB 0.765 63.496 63.200 -0.781 0.000 0.958 309 S HN 0.633 nan 8.310 nan 0.000 0.491 310 N N 2.595 120.973 118.700 -0.538 0.000 2.851 310 N HA 0.550 5.290 4.740 0.001 0.000 0.248 310 N C -1.062 174.405 175.510 -0.072 0.000 1.221 310 N CA -0.771 52.122 53.050 -0.262 0.000 0.847 310 N CB -0.198 38.243 38.487 -0.077 0.000 1.150 310 N HN 0.708 nan 8.380 nan 0.000 0.507 311 F N -1.529 118.295 119.950 -0.209 0.000 3.265 311 F HA 0.438 4.965 4.527 0.001 0.000 0.328 311 F C -0.771 174.896 175.800 -0.222 0.000 1.117 311 F CA -1.428 56.406 58.000 -0.275 0.000 0.850 311 F CB 0.592 39.393 39.000 -0.330 0.000 1.470 311 F HN -0.205 nan 8.300 nan 0.000 0.473 312 K N 1.444 121.882 120.400 0.063 0.000 2.448 312 K HA 0.176 4.496 4.320 0.001 0.000 0.278 312 K C -2.028 174.576 176.600 0.007 0.000 1.009 312 K CA -0.961 55.318 56.287 -0.013 0.000 0.995 312 K CB 0.554 33.036 32.500 -0.028 0.000 0.917 312 K HN 0.303 nan 8.250 nan 0.000 0.481 313 P HA -0.215 nan 4.420 nan 0.000 0.217 313 P C 0.923 178.226 177.300 0.005 0.000 1.148 313 P CA 1.311 64.376 63.100 -0.060 0.000 0.828 313 P CB 0.221 31.888 31.700 -0.054 0.000 0.783 314 S N -2.255 113.462 115.700 0.029 0.000 2.558 314 S HA 0.070 4.540 4.470 0.001 0.000 0.217 314 S C 0.652 175.306 174.600 0.090 0.000 0.975 314 S CA 0.021 58.249 58.200 0.047 0.000 0.912 314 S CB -0.888 62.331 63.200 0.031 0.000 0.776 314 S HN -0.008 nan 8.310 nan 0.000 0.526 315 L N 1.614 122.929 121.223 0.153 0.000 2.343 315 L HA 0.572 4.912 4.340 0.001 0.000 0.275 315 L C -0.442 176.639 176.870 0.351 0.000 1.056 315 L CA -0.795 54.184 54.840 0.232 0.000 0.804 315 L CB 1.446 43.651 42.059 0.242 0.000 1.203 315 L HN 0.157 nan 8.230 nan 0.000 0.440 316 L N 2.205 123.583 121.223 0.257 0.000 2.333 316 L HA 0.637 4.977 4.340 0.001 0.000 0.280 316 L C 0.125 177.113 176.870 0.197 0.000 1.004 316 L CA -0.526 54.464 54.840 0.249 0.000 0.820 316 L CB 1.898 44.044 42.059 0.145 0.000 1.247 316 L HN 0.712 nan 8.230 nan 0.000 0.416 317 A N 3.477 126.469 122.820 0.286 0.000 2.304 317 A HA 0.676 4.996 4.320 0.001 0.000 0.271 317 A C -0.450 177.227 177.584 0.155 0.000 1.091 317 A CA -0.225 51.921 52.037 0.181 0.000 0.812 317 A CB 0.917 20.138 19.000 0.368 0.000 1.056 317 A HN 0.783 nan 8.150 nan 0.000 0.489 318 Q N -0.793 119.074 119.800 0.111 0.000 2.615 318 Q HA 0.672 5.012 4.340 0.001 0.000 0.298 318 Q C -0.943 175.084 176.000 0.046 0.000 1.023 318 Q CA -1.148 54.695 55.803 0.068 0.000 0.768 318 Q CB 1.031 29.794 28.738 0.042 0.000 1.500 318 Q HN 0.555 nan 8.270 nan 0.000 0.441 319 K N 0.150 120.552 120.400 0.004 0.000 3.117 319 K HA -0.159 4.161 4.320 0.001 0.000 0.269 319 K C -0.889 175.682 176.600 -0.049 0.000 1.098 319 K CA 0.419 56.691 56.287 -0.026 0.000 0.785 319 K CB -1.656 30.826 32.500 -0.030 0.000 1.242 319 K HN 0.539 nan 8.250 nan 0.000 0.491 320 I N 1.390 121.913 120.570 -0.079 0.000 2.556 320 I HA 0.014 4.184 4.170 0.001 0.000 0.284 320 I C 0.584 176.571 176.117 -0.217 0.000 1.114 320 I CA 0.411 61.607 61.300 -0.174 0.000 1.418 320 I CB 0.700 38.533 38.000 -0.279 0.000 1.394 320 I HN 0.172 nan 8.210 nan 0.000 0.552 321 E N 6.489 126.570 120.200 -0.198 0.000 2.260 321 E HA 0.499 4.850 4.350 0.001 0.000 0.266 321 E C -1.869 174.662 176.600 -0.116 0.000 0.887 321 E CA -0.662 55.651 56.400 -0.144 0.000 0.777 321 E CB 1.793 31.446 29.700 -0.078 0.000 1.205 321 E HN 0.336 nan 8.360 nan 0.000 0.414 322 V N 4.862 124.738 119.914 -0.064 0.000 2.417 322 V HA 0.492 4.613 4.120 0.001 0.000 0.291 322 V C -0.191 175.993 176.094 0.152 0.000 1.024 322 V CA -0.698 61.635 62.300 0.056 0.000 0.861 322 V CB 1.462 33.382 31.823 0.163 0.000 0.985 322 V HN 0.668 nan 8.190 nan 0.000 0.436 323 R N 5.389 125.964 120.500 0.125 0.000 2.409 323 R HA 0.661 5.001 4.340 0.001 0.000 0.313 323 R C -1.485 174.899 176.300 0.139 0.000 0.953 323 R CA -0.511 55.667 56.100 0.129 0.000 0.849 323 R CB 1.067 31.420 30.300 0.089 0.000 1.171 323 R HN 0.713 nan 8.270 nan 0.000 0.458 324 I N 7.104 127.769 120.570 0.159 0.000 2.339 324 I HA 0.399 4.569 4.170 0.001 0.000 0.290 324 I C -1.948 174.283 176.117 0.190 0.000 0.994 324 I CA -2.473 58.922 61.300 0.160 0.000 1.191 324 I CB 1.934 40.022 38.000 0.146 0.000 1.343 324 I HN 0.493 nan 8.210 nan 0.000 0.458 325 P HA 0.245 nan 4.420 nan 0.000 0.281 325 P C -0.780 176.770 177.300 0.417 0.000 1.249 325 P CA -0.222 63.055 63.100 0.296 0.000 0.810 325 P CB 1.387 33.261 31.700 0.290 0.000 1.008 326 T N -1.745 112.996 114.554 0.313 0.000 2.893 326 T HA 0.609 4.959 4.350 0.001 0.000 0.291 326 T C -2.724 171.871 174.700 -0.175 0.000 1.028 326 T CA -2.530 59.593 62.100 0.038 0.000 0.995 326 T CB 1.368 70.242 68.868 0.010 0.000 1.051 326 T HN 0.220 nan 8.240 nan 0.000 0.470 327 P HA 0.272 nan 4.420 nan 0.000 0.275 327 P C 0.604 177.680 177.300 -0.373 0.000 1.266 327 P CA -0.656 61.852 63.100 -0.985 0.000 0.793 327 P CB 0.746 31.512 31.700 -1.558 0.000 1.074 328 L N 0.440 121.515 121.223 -0.248 0.000 2.156 328 L HA -0.089 4.252 4.340 0.001 0.000 0.208 328 L C 1.739 178.550 176.870 -0.097 0.000 1.095 328 L CA 1.510 56.292 54.840 -0.096 0.000 0.770 328 L CB -1.282 40.758 42.059 -0.032 0.000 0.914 328 L HN 0.467 nan 8.230 nan 0.000 0.439 329 N N -1.587 117.024 118.700 -0.148 0.000 2.375 329 N HA -0.026 4.714 4.740 0.001 0.000 0.220 329 N C -0.134 175.302 175.510 -0.122 0.000 1.170 329 N CA 0.041 53.024 53.050 -0.113 0.000 0.833 329 N CB -0.794 37.630 38.487 -0.106 0.000 1.069 329 N HN 0.073 nan 8.380 nan 0.000 0.479 330 T N 0.720 115.201 114.554 -0.123 0.000 2.814 330 T HA 0.109 4.460 4.350 0.001 0.000 0.297 330 T C 1.350 176.020 174.700 -0.049 0.000 0.956 330 T CA -0.255 61.769 62.100 -0.126 0.000 1.123 330 T CB 1.187 69.972 68.868 -0.139 0.000 0.902 330 T HN 0.441 nan 8.240 nan 0.000 0.528 331 S N 2.348 118.008 115.700 -0.068 0.000 2.483 331 S HA 0.438 4.908 4.470 0.001 0.000 0.221 331 S C 0.954 175.550 174.600 -0.007 0.000 1.030 331 S CA 0.132 58.318 58.200 -0.023 0.000 0.925 331 S CB 0.353 63.533 63.200 -0.034 0.000 0.795 331 S HN 0.909 nan 8.310 nan 0.000 0.511 332 G N -0.324 108.428 108.800 -0.079 0.000 2.559 332 G HA2 0.547 4.508 3.960 0.001 0.000 0.291 332 G HA3 0.547 4.508 3.960 0.001 0.000 0.291 332 G C -2.137 172.611 174.900 -0.252 0.000 1.424 332 G CA -0.463 44.584 45.100 -0.087 0.000 0.786 332 G HN 0.393 nan 8.290 nan 0.000 0.485 333 V N 0.899 120.658 119.914 -0.259 0.000 2.733 333 V HA 0.509 4.629 4.120 0.001 0.000 0.306 333 V C -1.128 174.878 176.094 -0.147 0.000 1.084 333 V CA -0.922 61.193 62.300 -0.309 0.000 0.905 333 V CB 1.958 33.423 31.823 -0.597 0.000 1.010 333 V HN 0.725 nan 8.190 nan 0.000 0.424 334 Q N 3.259 122.988 119.800 -0.120 0.000 2.245 334 Q HA 0.759 5.100 4.340 0.001 0.000 0.256 334 Q C -0.467 175.480 176.000 -0.089 0.000 0.942 334 Q CA -0.484 55.271 55.803 -0.081 0.000 0.896 334 Q CB 2.487 31.185 28.738 -0.067 0.000 1.272 334 Q HN 0.795 nan 8.270 nan 0.000 0.442 335 V N -1.040 118.829 119.914 -0.075 0.000 3.007 335 V HA 0.708 4.829 4.120 0.001 0.000 0.311 335 V C -0.719 175.316 176.094 -0.099 0.000 1.120 335 V CA -0.915 61.325 62.300 -0.100 0.000 0.980 335 V CB 2.457 34.210 31.823 -0.116 0.000 1.033 335 V HN 0.705 nan 8.190 nan 0.000 0.429 336 I N 3.124 123.614 120.570 -0.133 0.000 2.499 336 I HA 0.678 4.848 4.170 0.001 0.000 0.288 336 I C -0.753 175.253 176.117 -0.185 0.000 1.048 336 I CA -0.404 60.825 61.300 -0.118 0.000 1.062 336 I CB 1.947 39.895 38.000 -0.087 0.000 1.238 336 I HN 1.139 nan 8.210 nan 0.000 0.426 337 C N 5.168 124.374 119.300 -0.157 0.000 2.551 337 C HA 0.487 4.947 4.460 0.001 0.000 0.332 337 C C 0.924 175.905 174.990 -0.016 0.000 1.139 337 C CA -0.830 58.076 59.018 -0.186 0.000 1.328 337 C CB 1.650 29.135 27.740 -0.426 0.000 1.903 337 C HN 0.786 nan 8.230 nan 0.000 0.459 338 M N 1.352 120.970 119.600 0.030 0.000 2.349 338 M HA 0.113 4.593 4.480 0.001 0.000 0.266 338 M C 0.724 177.095 176.300 0.119 0.000 1.076 338 M CA 1.240 56.579 55.300 0.065 0.000 1.126 338 M CB -0.697 31.937 32.600 0.057 0.000 1.392 338 M HN 0.773 nan 8.290 nan 0.000 0.440 339 K N -0.153 120.374 120.400 0.212 0.000 2.259 339 K HA 0.546 4.866 4.320 0.001 0.000 0.249 339 K C 0.304 177.121 176.600 0.362 0.000 0.942 339 K CA 0.017 56.449 56.287 0.242 0.000 0.816 339 K CB 2.048 34.684 32.500 0.226 0.000 1.155 339 K HN 0.248 nan 8.250 nan 0.000 0.428 340 G N 0.618 109.552 108.800 0.224 0.000 2.645 340 G HA2 -0.229 3.732 3.960 0.001 0.000 0.239 340 G HA3 -0.229 3.732 3.960 0.001 0.000 0.239 340 G C -1.181 173.873 174.900 0.257 0.000 1.331 340 G CA -0.717 44.512 45.100 0.214 0.000 0.890 340 G HN 0.438 nan 8.290 nan 0.000 0.572 341 K N -0.889 119.674 120.400 0.272 0.000 2.464 341 K HA 0.900 5.220 4.320 0.001 0.000 0.253 341 K C 0.092 176.859 176.600 0.279 0.000 0.933 341 K CA 0.075 56.486 56.287 0.207 0.000 0.801 341 K CB 1.753 34.326 32.500 0.121 0.000 1.271 341 K HN 2.155 nan 8.250 nan 0.000 0.430 342 A N 2.128 125.055 122.820 0.179 0.000 2.414 342 A HA 0.813 5.134 4.320 0.001 0.000 0.306 342 A C -1.124 176.519 177.584 0.099 0.000 1.054 342 A CA -0.810 51.321 52.037 0.156 0.000 0.724 342 A CB 1.093 20.119 19.000 0.043 0.000 1.267 342 A HN 0.663 nan 8.150 nan 0.000 0.418 343 K N 0.830 121.297 120.400 0.111 0.000 2.371 343 K HA 0.393 4.713 4.320 0.001 0.000 0.251 343 K C -1.730 174.966 176.600 0.160 0.000 0.934 343 K CA -0.700 55.651 56.287 0.106 0.000 0.798 343 K CB 2.434 34.976 32.500 0.071 0.000 1.204 343 K HN 0.650 nan 8.250 nan 0.000 0.427 344 Y N 2.678 122.985 120.300 0.012 0.000 2.365 344 Y HA 0.165 4.715 4.550 0.000 0.000 0.340 344 Y C -0.755 175.152 175.900 0.011 0.000 1.016 344 Y CA -0.582 57.524 58.100 0.010 0.000 1.196 344 Y CB 0.658 39.115 38.460 -0.005 0.000 1.167 344 Y HN 0.341 nan 8.280 nan 0.000 0.509 345 K N 6.534 126.775 120.400 -0.264 0.000 2.299 345 K HA 0.487 4.807 4.320 0.001 0.000 0.268 345 K C 0.711 176.912 176.600 -0.666 0.000 1.075 345 K CA 0.039 56.097 56.287 -0.380 0.000 0.936 345 K CB 1.242 33.657 32.500 -0.142 0.000 1.228 345 K HN 0.853 nan 8.250 nan 0.000 0.454 346 A N 2.269 124.566 122.820 -0.871 0.000 1.883 346 A HA -0.219 4.102 4.320 0.001 0.000 0.217 346 A C 2.153 179.569 177.584 -0.280 0.000 1.186 346 A CA 2.369 53.992 52.037 -0.690 0.000 0.624 346 A CB -0.548 18.206 19.000 -0.411 0.000 0.822 346 A HN 0.733 nan 8.150 nan 0.000 0.444 347 S N -0.532 115.049 115.700 -0.197 0.000 2.469 347 S HA -0.108 4.362 4.470 0.001 0.000 0.238 347 S C 1.241 175.799 174.600 -0.071 0.000 0.998 347 S CA 1.461 59.600 58.200 -0.102 0.000 0.957 347 S CB -0.252 62.902 63.200 -0.077 0.000 0.764 347 S HN 0.676 nan 8.310 nan 0.000 0.514 348 E N 0.953 121.102 120.200 -0.085 0.000 2.498 348 E HA 0.223 4.573 4.350 0.001 0.000 0.203 348 E C -0.429 176.182 176.600 0.019 0.000 1.013 348 E CA -0.272 56.113 56.400 -0.025 0.000 0.927 348 E CB 0.110 29.799 29.700 -0.017 0.000 1.012 348 E HN 0.422 nan 8.360 nan 0.000 0.482 349 N N 0.404 119.115 118.700 0.018 0.000 2.721 349 N HA -0.225 4.515 4.740 0.001 0.000 0.249 349 N C -0.756 174.875 175.510 0.203 0.000 1.072 349 N CA 1.092 54.226 53.050 0.140 0.000 0.710 349 N CB -1.239 37.323 38.487 0.124 0.000 0.993 349 N HN 0.206 nan 8.380 nan 0.000 0.547 350 A N -0.208 122.728 122.820 0.192 0.000 2.539 350 A HA 0.780 5.101 4.320 0.001 0.000 0.296 350 A C -0.290 177.462 177.584 0.279 0.000 1.073 350 A CA -0.669 51.499 52.037 0.219 0.000 0.700 350 A CB 1.471 20.558 19.000 0.146 0.000 1.296 350 A HN 0.148 nan 8.150 nan 0.000 0.405 351 I N 1.481 122.204 120.570 0.254 0.000 2.315 351 I HA 0.362 4.532 4.170 0.001 0.000 0.291 351 I C -0.632 175.594 176.117 0.182 0.000 1.006 351 I CA -0.530 60.904 61.300 0.223 0.000 1.265 351 I CB 1.626 39.713 38.000 0.144 0.000 1.387 351 I HN 0.298 nan 8.210 nan 0.000 0.475 352 V N 6.349 126.364 119.914 0.168 0.000 2.347 352 V HA 0.225 4.345 4.120 0.001 0.000 0.280 352 V C -0.837 175.399 176.094 0.237 0.000 1.021 352 V CA -0.537 61.861 62.300 0.164 0.000 0.847 352 V CB 1.200 33.086 31.823 0.105 0.000 0.990 352 V HN 0.633 nan 8.190 nan 0.000 0.444 353 W N 6.423 127.738 121.300 0.025 0.000 2.361 353 W HA 0.562 5.223 4.660 0.001 0.000 0.314 353 W C -0.385 176.136 176.519 0.002 0.000 1.041 353 W CA -1.668 55.686 57.345 0.016 0.000 1.241 353 W CB 1.080 30.548 29.460 0.014 0.000 1.279 353 W HN 0.421 nan 8.180 nan 0.000 0.436 354 K N 6.727 127.186 120.400 0.098 0.000 2.244 354 K HA 0.581 4.901 4.320 0.001 0.000 0.260 354 K C -0.947 175.568 176.600 -0.142 0.000 0.951 354 K CA -0.729 55.518 56.287 -0.067 0.000 0.826 354 K CB 1.791 34.300 32.500 0.015 0.000 1.108 354 K HN 0.385 nan 8.250 nan 0.000 0.433 355 I N 3.045 123.471 120.570 -0.240 0.000 2.466 355 I HA 0.185 4.355 4.170 0.001 0.000 0.289 355 I C 0.813 176.873 176.117 -0.094 0.000 1.026 355 I CA -0.538 60.652 61.300 -0.185 0.000 1.078 355 I CB 1.992 39.796 38.000 -0.326 0.000 1.249 355 I HN 0.513 nan 8.210 nan 0.000 0.429 356 K N 4.666 125.047 120.400 -0.033 0.000 2.062 356 K HA 0.034 4.354 4.320 0.001 0.000 0.205 356 K C 0.255 176.860 176.600 0.009 0.000 1.051 356 K CA 1.103 57.385 56.287 -0.008 0.000 0.941 356 K CB 0.184 32.690 32.500 0.009 0.000 0.719 356 K HN 0.567 nan 8.250 nan 0.000 0.440 357 R N -0.233 120.280 120.500 0.022 0.000 2.643 357 R HA 0.461 4.801 4.340 0.001 0.000 0.269 357 R C -1.498 174.846 176.300 0.074 0.000 1.037 357 R CA -0.782 55.351 56.100 0.056 0.000 0.894 357 R CB 1.213 31.548 30.300 0.057 0.000 1.238 357 R HN -0.032 nan 8.270 nan 0.000 0.459 358 M N 2.078 121.757 119.600 0.132 0.000 2.322 358 M HA 0.538 5.018 4.480 0.001 0.000 0.285 358 M C -1.495 174.901 176.300 0.160 0.000 1.119 358 M CA -0.377 55.004 55.300 0.135 0.000 0.953 358 M CB 2.480 35.175 32.600 0.158 0.000 1.701 358 M HN 0.982 nan 8.290 nan 0.000 0.479 359 A N 2.839 125.703 122.820 0.073 0.000 2.296 359 A HA 0.748 5.068 4.320 0.001 0.000 0.264 359 A C 0.459 177.905 177.584 -0.230 0.000 1.097 359 A CA 0.056 52.113 52.037 0.033 0.000 0.811 359 A CB 0.123 19.128 19.000 0.008 0.000 1.072 359 A HN 1.008 nan 8.150 nan 0.000 0.495 360 G N -0.871 107.682 108.800 -0.412 0.000 2.544 360 G HA2 0.455 4.416 3.960 0.001 0.000 0.242 360 G HA3 0.455 4.416 3.960 0.001 0.000 0.242 360 G C 0.399 174.971 174.900 -0.547 0.000 1.247 360 G CA 0.057 44.541 45.100 -1.028 0.000 0.840 360 G HN 1.000 nan 8.290 nan 0.000 0.578 361 M N -0.830 118.433 119.600 -0.563 0.000 2.653 361 M HA -0.117 4.364 4.480 0.001 0.000 0.203 361 M C 0.169 176.350 176.300 -0.198 0.000 0.502 361 M CA 1.044 56.168 55.300 -0.294 0.000 0.601 361 M CB -2.216 30.263 32.600 -0.202 0.000 2.228 361 M HN 0.550 nan 8.290 nan 0.000 0.711 362 K N 0.090 120.367 120.400 -0.206 0.000 2.346 362 K HA 0.765 5.085 4.320 0.001 0.000 0.238 362 K C -0.120 176.455 176.600 -0.041 0.000 1.039 362 K CA -0.622 55.608 56.287 -0.095 0.000 0.861 362 K CB 2.584 35.040 32.500 -0.072 0.000 1.278 362 K HN 0.267 nan 8.250 nan 0.000 0.460 363 E N 0.340 120.548 120.200 0.014 0.000 2.331 363 E HA 0.397 4.747 4.350 0.001 0.000 0.275 363 E C -1.549 175.110 176.600 0.099 0.000 0.895 363 E CA -0.383 56.053 56.400 0.059 0.000 0.753 363 E CB 2.056 31.782 29.700 0.043 0.000 1.216 363 E HN 0.466 nan 8.360 nan 0.000 0.434 364 S N 1.816 117.611 115.700 0.157 0.000 2.541 364 S HA 0.325 4.795 4.470 0.001 0.000 0.271 364 S C -1.439 173.356 174.600 0.324 0.000 1.133 364 S CA -0.887 57.452 58.200 0.232 0.000 0.876 364 S CB 1.765 65.142 63.200 0.296 0.000 1.105 364 S HN 0.508 nan 8.310 nan 0.000 0.470 365 Q N 1.216 121.162 119.800 0.242 0.000 2.387 365 Q HA 0.788 5.129 4.340 0.001 0.000 0.273 365 Q C -1.134 174.747 176.000 -0.199 0.000 1.089 365 Q CA -0.842 55.031 55.803 0.115 0.000 0.824 365 Q CB 2.163 30.921 28.738 0.033 0.000 1.367 365 Q HN 0.649 nan 8.270 nan 0.000 0.443 366 I N 0.875 121.141 120.570 -0.507 0.000 2.530 366 I HA 0.486 4.656 4.170 0.001 0.000 0.297 366 I C -1.162 174.755 176.117 -0.333 0.000 1.011 366 I CA -0.623 60.242 61.300 -0.725 0.000 1.107 366 I CB 2.151 39.340 38.000 -1.351 0.000 1.285 366 I HN 0.760 nan 8.210 nan 0.000 0.436 367 S N 5.219 120.764 115.700 -0.259 0.000 2.536 367 S HA 0.902 5.372 4.470 0.001 0.000 0.298 367 S C -0.909 173.601 174.600 -0.151 0.000 1.083 367 S CA -0.631 57.475 58.200 -0.156 0.000 0.995 367 S CB 1.854 64.987 63.200 -0.112 0.000 1.058 367 S HN 0.757 nan 8.310 nan 0.000 0.488 368 A N 2.014 124.767 122.820 -0.112 0.000 2.515 368 A HA 0.735 5.055 4.320 0.001 0.000 0.298 368 A C -1.171 176.360 177.584 -0.088 0.000 1.059 368 A CA -0.765 51.208 52.037 -0.106 0.000 0.698 368 A CB 1.250 20.190 19.000 -0.100 0.000 1.289 368 A HN 0.727 nan 8.150 nan 0.000 0.404 369 E N 1.249 121.391 120.200 -0.097 0.000 2.158 369 E HA 0.503 4.853 4.350 0.001 0.000 0.271 369 E C -1.267 175.255 176.600 -0.131 0.000 0.911 369 E CA -0.367 55.978 56.400 -0.092 0.000 0.767 369 E CB 2.046 31.698 29.700 -0.081 0.000 1.120 369 E HN 0.563 nan 8.360 nan 0.000 0.405 370 I N 3.395 123.884 120.570 -0.134 0.000 2.339 370 I HA 0.132 4.302 4.170 0.001 0.000 0.290 370 I C -0.029 175.990 176.117 -0.162 0.000 0.994 370 I CA -0.434 60.752 61.300 -0.191 0.000 1.191 370 I CB 1.071 38.953 38.000 -0.196 0.000 1.343 370 I HN 0.346 nan 8.210 nan 0.000 0.458 371 E N 7.530 127.629 120.200 -0.168 0.000 2.197 371 E HA 0.574 4.924 4.350 0.001 0.000 0.281 371 E C -1.138 175.386 176.600 -0.127 0.000 0.995 371 E CA -0.706 55.620 56.400 -0.122 0.000 0.808 371 E CB 1.931 31.572 29.700 -0.097 0.000 1.093 371 E HN 0.442 nan 8.360 nan 0.000 0.394 372 L N 3.366 124.526 121.223 -0.106 0.000 2.329 372 L HA 0.403 4.743 4.340 0.001 0.000 0.279 372 L C -0.076 176.748 176.870 -0.076 0.000 1.014 372 L CA -0.929 53.845 54.840 -0.109 0.000 0.814 372 L CB 1.013 43.005 42.059 -0.113 0.000 1.257 372 L HN 0.379 nan 8.230 nan 0.000 0.424 373 L N 3.150 124.330 121.223 -0.070 0.000 2.467 373 L HA 0.244 4.584 4.340 0.001 0.000 0.270 373 L C -1.914 174.929 176.870 -0.046 0.000 1.205 373 L CA -1.576 53.235 54.840 -0.049 0.000 0.828 373 L CB 0.123 42.157 42.059 -0.042 0.000 1.101 373 L HN 0.330 nan 8.230 nan 0.000 0.479 374 P HA 0.077 nan 4.420 nan 0.000 0.268 374 P C -0.574 176.709 177.300 -0.027 0.000 1.208 374 P CA -0.031 63.052 63.100 -0.027 0.000 0.777 374 P CB 0.779 32.467 31.700 -0.019 0.000 0.875 375 T N 0.583 115.123 114.554 -0.023 0.000 2.816 375 T HA 0.248 4.598 4.350 0.001 0.000 0.299 375 T C -0.820 173.875 174.700 -0.009 0.000 1.230 375 T CA -0.893 61.195 62.100 -0.019 0.000 1.007 375 T CB 0.647 69.498 68.868 -0.028 0.000 1.289 375 T HN 0.341 nan 8.240 nan 0.000 0.508 376 N N 1.833 120.531 118.700 -0.003 0.000 2.434 376 N HA -0.013 4.728 4.740 0.001 0.000 0.268 376 N C 0.554 176.069 175.510 0.008 0.000 1.256 376 N CA 0.370 53.422 53.050 0.003 0.000 0.914 376 N CB 0.928 39.419 38.487 0.006 0.000 1.088 376 N HN 0.644 nan 8.380 nan 0.000 0.478 377 D N 4.934 125.338 120.400 0.008 0.000 2.108 377 D HA -0.243 4.397 4.640 0.001 0.000 0.190 377 D C 1.427 177.738 176.300 0.018 0.000 0.995 377 D CA 1.425 55.432 54.000 0.011 0.000 0.834 377 D CB -0.095 40.710 40.800 0.008 0.000 0.967 377 D HN 0.490 nan 8.370 nan 0.000 0.446 378 K N 0.944 121.354 120.400 0.017 0.000 1.988 378 K HA -0.212 4.108 4.320 0.001 0.000 0.231 378 K C 0.484 177.101 176.600 0.028 0.000 1.044 378 K CA 1.755 58.054 56.287 0.020 0.000 1.013 378 K CB -0.565 31.945 32.500 0.017 0.000 0.736 378 K HN 0.380 nan 8.250 nan 0.000 0.446 379 K N 2.394 122.813 120.400 0.031 0.000 2.451 379 K HA 0.042 4.362 4.320 0.001 0.000 0.280 379 K C 0.119 176.756 176.600 0.062 0.000 1.020 379 K CA 0.227 56.539 56.287 0.043 0.000 1.008 379 K CB 0.655 33.180 32.500 0.043 0.000 0.917 379 K HN -0.037 nan 8.250 nan 0.000 0.478 380 K N 2.669 123.113 120.400 0.074 0.000 2.118 380 K HA 0.136 4.456 4.320 0.001 0.000 0.254 380 K C -0.958 175.748 176.600 0.177 0.000 0.961 380 K CA -0.874 55.476 56.287 0.106 0.000 0.876 380 K CB 0.818 33.366 32.500 0.080 0.000 1.077 380 K HN 0.626 nan 8.250 nan 0.000 0.440 381 W N 2.550 123.853 121.300 0.004 0.000 2.591 381 W HA 0.136 4.797 4.660 0.001 0.000 0.330 381 W C -0.401 176.122 176.519 0.006 0.000 1.435 381 W CA -0.563 56.786 57.345 0.006 0.000 1.350 381 W CB -0.334 29.129 29.460 0.005 0.000 1.434 381 W HN 0.498 nan 8.180 nan 0.000 0.553 382 A N 8.196 130.985 122.820 -0.051 0.000 2.671 382 A HA 0.291 4.611 4.320 0.001 0.000 0.306 382 A C 0.457 177.654 177.584 -0.644 0.000 1.473 382 A CA -0.528 51.370 52.037 -0.233 0.000 1.155 382 A CB -0.345 18.605 19.000 -0.084 0.000 1.123 382 A HN 0.588 nan 8.150 nan 0.000 0.545 383 R N 3.160 123.161 120.500 -0.832 0.000 2.446 383 R HA 0.175 4.516 4.340 0.001 0.000 0.325 383 R C -2.381 173.566 176.300 -0.589 0.000 0.997 383 R CA -1.056 54.345 56.100 -1.165 0.000 1.010 383 R CB -0.264 29.477 30.300 -0.933 0.000 0.946 383 R HN 0.441 nan 8.270 nan 0.000 0.422 384 P HA 0.093 nan 4.420 nan 0.000 0.270 384 P C -2.306 174.908 177.300 -0.142 0.000 1.223 384 P CA -1.191 61.804 63.100 -0.176 0.000 0.785 384 P CB -0.062 31.615 31.700 -0.039 0.000 0.923 385 P HA 0.224 nan 4.420 nan 0.000 0.274 385 P C -0.291 177.013 177.300 0.006 0.000 1.246 385 P CA -0.094 62.981 63.100 -0.042 0.000 0.795 385 P CB 0.659 32.341 31.700 -0.030 0.000 1.006 386 I N 1.220 121.808 120.570 0.030 0.000 2.352 386 I HA 0.073 4.244 4.170 0.001 0.000 0.290 386 I C 0.990 177.157 176.117 0.084 0.000 1.036 386 I CA 0.141 61.484 61.300 0.071 0.000 1.336 386 I CB 0.569 38.621 38.000 0.088 0.000 1.407 386 I HN 0.348 nan 8.210 nan 0.000 0.497 387 S N 6.936 122.689 115.700 0.088 0.000 2.608 387 S HA 0.747 5.217 4.470 0.001 0.000 0.291 387 S C -0.473 174.191 174.600 0.108 0.000 1.146 387 S CA -1.000 57.261 58.200 0.102 0.000 1.043 387 S CB 2.133 65.376 63.200 0.070 0.000 1.037 387 S HN 0.489 nan 8.310 nan 0.000 0.520 388 M N 2.255 121.944 119.600 0.148 0.000 2.528 388 M HA 0.473 4.953 4.480 0.001 0.000 0.321 388 M C -0.815 175.447 176.300 -0.063 0.000 1.153 388 M CA -0.665 54.670 55.300 0.058 0.000 0.951 388 M CB 1.913 34.581 32.600 0.112 0.000 1.705 388 M HN 0.685 nan 8.290 nan 0.000 0.451 389 N N 1.780 120.395 118.700 -0.142 0.000 2.292 389 N HA 0.802 5.542 4.740 0.001 0.000 0.303 389 N C -1.466 173.910 175.510 -0.224 0.000 1.140 389 N CA -0.126 52.743 53.050 -0.302 0.000 0.788 389 N CB 2.515 40.862 38.487 -0.234 0.000 1.361 389 N HN 0.566 nan 8.380 nan 0.000 0.489 390 F N -1.721 118.105 119.950 -0.207 0.000 2.858 390 F HA 0.552 5.079 4.527 0.000 0.000 0.319 390 F C -1.248 174.472 175.800 -0.135 0.000 1.166 390 F CA -0.975 56.928 58.000 -0.162 0.000 0.899 390 F CB 1.347 40.273 39.000 -0.123 0.000 1.332 390 F HN 0.216 nan 8.300 nan 0.000 0.461 391 E N 1.140 121.472 120.200 0.219 0.000 2.292 391 E HA 0.651 5.002 4.350 0.001 0.000 0.272 391 E C -1.603 175.032 176.600 0.057 0.000 0.881 391 E CA -1.201 55.245 56.400 0.076 0.000 0.754 391 E CB 3.236 32.931 29.700 -0.009 0.000 1.201 391 E HN 0.722 nan 8.360 nan 0.000 0.425 392 V N -0.080 119.759 119.914 -0.125 0.000 2.823 392 V HA 0.598 4.719 4.120 0.001 0.000 0.312 392 V C -2.547 173.342 176.094 -0.341 0.000 1.072 392 V CA -2.362 59.700 62.300 -0.397 0.000 0.937 392 V CB 1.807 33.033 31.823 -0.996 0.000 1.013 392 V HN 0.558 nan 8.190 nan 0.000 0.430 393 P HA 0.343 nan 4.420 nan 0.000 0.220 393 P C -0.853 176.534 177.300 0.146 0.000 1.793 393 P CA 0.144 63.256 63.100 0.021 0.000 0.917 393 P CB -0.918 30.834 31.700 0.087 0.000 1.755 394 F N -3.082 116.831 119.950 -0.061 0.000 2.817 394 F HA 0.766 5.293 4.527 0.000 0.000 0.317 394 F C -1.559 174.207 175.800 -0.057 0.000 1.168 394 F CA -2.152 55.769 58.000 -0.133 0.000 0.911 394 F CB 0.458 39.314 39.000 -0.240 0.000 1.337 394 F HN -0.161 nan 8.300 nan 0.000 0.464 395 A N 1.850 124.781 122.820 0.185 0.000 2.279 395 A HA 0.621 4.941 4.320 0.001 0.000 0.306 395 A C -2.177 175.573 177.584 0.277 0.000 1.300 395 A CA -1.571 50.577 52.037 0.185 0.000 0.925 395 A CB -0.084 19.055 19.000 0.232 0.000 1.152 395 A HN 0.592 nan 8.150 nan 0.000 0.544 396 P HA -0.189 nan 4.420 nan 0.000 0.221 396 P C 1.626 179.051 177.300 0.209 0.000 1.145 396 P CA 1.903 65.144 63.100 0.235 0.000 0.795 396 P CB 0.156 31.939 31.700 0.139 0.000 0.775 397 S N -1.957 113.857 115.700 0.191 0.000 2.481 397 S HA 0.103 4.573 4.470 0.001 0.000 0.231 397 S C 1.794 176.469 174.600 0.125 0.000 0.996 397 S CA 0.990 59.294 58.200 0.173 0.000 0.942 397 S CB -1.233 62.105 63.200 0.230 0.000 0.768 397 S HN 0.297 nan 8.310 nan 0.000 0.520 398 G N 0.590 109.459 108.800 0.115 0.000 2.195 398 G HA2 -0.220 3.740 3.960 0.001 0.000 0.224 398 G HA3 -0.220 3.740 3.960 0.001 0.000 0.224 398 G C -0.066 174.845 174.900 0.019 0.000 0.990 398 G CA 0.007 45.135 45.100 0.047 0.000 0.639 398 G HN 0.652 nan 8.290 nan 0.000 0.514 399 L N 1.292 122.551 121.223 0.060 0.000 2.455 399 L HA 0.508 4.848 4.340 0.001 0.000 0.272 399 L C -0.115 176.799 176.870 0.073 0.000 1.174 399 L CA 0.036 54.908 54.840 0.053 0.000 0.869 399 L CB 0.343 42.453 42.059 0.085 0.000 1.130 399 L HN -0.033 nan 8.230 nan 0.000 0.474 400 K N 4.597 125.025 120.400 0.047 0.000 2.397 400 K HA 0.345 4.665 4.320 0.001 0.000 0.253 400 K C -1.170 175.485 176.600 0.091 0.000 0.932 400 K CA -0.717 55.628 56.287 0.096 0.000 0.795 400 K CB 2.235 34.736 32.500 0.000 0.000 1.159 400 K HN 0.353 nan 8.250 nan 0.000 0.424 401 V N 5.170 125.212 119.914 0.215 0.000 2.439 401 V HA 0.079 4.199 4.120 0.001 0.000 0.271 401 V C 1.583 177.648 176.094 -0.048 0.000 1.040 401 V CA 0.086 62.395 62.300 0.014 0.000 1.002 401 V CB 0.512 32.417 31.823 0.137 0.000 1.000 401 V HN 0.573 nan 8.190 nan 0.000 0.477 402 R N 3.853 124.212 120.500 -0.236 0.000 2.112 402 R HA 0.152 4.493 4.340 0.001 0.000 0.216 402 R C -0.067 176.224 176.300 -0.015 0.000 1.080 402 R CA 0.893 56.911 56.100 -0.137 0.000 0.996 402 R CB 0.195 30.390 30.300 -0.175 0.000 0.902 402 R HN 0.830 nan 8.270 nan 0.000 0.449 403 Y N -3.197 117.080 120.300 -0.038 0.000 2.702 403 Y HA 0.546 5.096 4.550 0.000 0.000 0.336 403 Y C -1.638 174.306 175.900 0.072 0.000 1.203 403 Y CA -1.650 56.458 58.100 0.014 0.000 1.072 403 Y CB 0.797 39.260 38.460 0.006 0.000 1.327 403 Y HN -0.175 nan 8.280 nan 0.000 0.456 404 L N 2.815 124.261 121.223 0.372 0.000 2.427 404 L HA 0.572 4.913 4.340 0.001 0.000 0.264 404 L C -1.324 175.731 176.870 0.308 0.000 0.989 404 L CA -0.484 54.572 54.840 0.359 0.000 0.865 404 L CB 1.194 43.428 42.059 0.292 0.000 1.209 404 L HN 0.685 nan 8.230 nan 0.000 0.430 405 K N 3.701 124.309 120.400 0.346 0.000 2.227 405 K HA 0.545 4.865 4.320 0.001 0.000 0.280 405 K C -1.040 175.713 176.600 0.256 0.000 1.041 405 K CA -0.537 55.911 56.287 0.269 0.000 0.905 405 K CB 1.783 34.469 32.500 0.310 0.000 1.068 405 K HN 0.300 nan 8.250 nan 0.000 0.470 406 V N 5.186 125.242 119.914 0.237 0.000 2.384 406 V HA 0.404 4.524 4.120 0.001 0.000 0.287 406 V C -0.703 175.536 176.094 0.241 0.000 1.020 406 V CA -0.724 61.700 62.300 0.207 0.000 0.850 406 V CB 0.391 32.310 31.823 0.161 0.000 0.987 406 V HN 0.606 nan 8.190 nan 0.000 0.436 407 F N 2.940 122.818 119.950 -0.120 0.000 2.477 407 F HA 0.566 5.094 4.527 0.000 0.000 0.335 407 F C 0.296 175.991 175.800 -0.175 0.000 1.130 407 F CA -0.606 57.304 58.000 -0.151 0.000 0.948 407 F CB 2.041 40.976 39.000 -0.107 0.000 1.154 407 F HN 0.348 nan 8.300 nan 0.000 0.439 408 E N 5.802 125.937 120.200 -0.109 0.000 2.235 408 E HA 0.283 4.633 4.350 0.001 0.000 0.252 408 E C -2.118 174.423 176.600 -0.097 0.000 0.886 408 E CA -2.173 54.151 56.400 -0.125 0.000 0.767 408 E CB 2.020 31.555 29.700 -0.275 0.000 1.205 408 E HN 0.234 nan 8.360 nan 0.000 0.421 409 P HA 0.102 nan 4.420 nan 0.000 0.236 409 P C 0.556 177.852 177.300 -0.007 0.000 1.177 409 P CA 0.547 63.645 63.100 -0.002 0.000 0.773 409 P CB 0.718 32.432 31.700 0.023 0.000 0.878 410 K N -1.082 119.318 120.400 0.001 0.000 2.350 410 K HA 0.225 4.545 4.320 0.001 0.000 0.196 410 K C 0.859 177.477 176.600 0.030 0.000 1.084 410 K CA 0.160 56.457 56.287 0.016 0.000 0.967 410 K CB 0.264 32.780 32.500 0.027 0.000 0.950 410 K HN 0.129 nan 8.250 nan 0.000 0.512 411 L N 2.448 123.699 121.223 0.046 0.000 2.360 411 L HA 0.193 4.534 4.340 0.001 0.000 0.271 411 L C 0.471 177.396 176.870 0.092 0.000 1.057 411 L CA -0.807 54.101 54.840 0.113 0.000 0.803 411 L CB 0.891 43.101 42.059 0.252 0.000 1.207 411 L HN 0.161 nan 8.230 nan 0.000 0.445 412 N N 1.116 119.892 118.700 0.126 0.000 2.410 412 N HA -0.028 4.713 4.740 0.001 0.000 0.231 412 N C -0.700 174.897 175.510 0.146 0.000 1.172 412 N CA -0.244 52.859 53.050 0.088 0.000 0.849 412 N CB -0.545 37.980 38.487 0.064 0.000 1.116 412 N HN 0.555 nan 8.380 nan 0.000 0.485 413 Y N -1.440 118.869 120.300 0.015 0.000 2.487 413 Y HA 0.771 5.321 4.550 0.001 0.000 0.337 413 Y C 0.076 175.979 175.900 0.005 0.000 1.076 413 Y CA -1.210 56.897 58.100 0.013 0.000 1.115 413 Y CB 1.269 39.749 38.460 0.032 0.000 1.235 413 Y HN 0.068 nan 8.280 nan 0.000 0.468 414 S N 0.700 116.389 115.700 -0.019 0.000 2.900 414 S HA 0.284 4.754 4.470 0.001 0.000 0.320 414 S C 0.137 174.712 174.600 -0.041 0.000 1.130 414 S CA 0.047 58.150 58.200 -0.162 0.000 0.863 414 S CB 1.248 64.362 63.200 -0.144 0.000 1.295 414 S HN 0.833 nan 8.310 nan 0.000 0.596 415 D N -0.131 120.212 120.400 -0.095 0.000 2.103 415 D HA -0.136 4.504 4.640 0.001 0.000 0.199 415 D C 1.715 178.051 176.300 0.060 0.000 0.978 415 D CA 1.492 55.468 54.000 -0.041 0.000 0.829 415 D CB -0.390 40.319 40.800 -0.151 0.000 0.981 415 D HN 0.638 nan 8.370 nan 0.000 0.464 416 H N 0.540 119.572 119.070 -0.064 0.000 2.460 416 H HA -0.099 4.457 4.556 0.001 0.000 0.297 416 H C 0.904 176.226 175.328 -0.009 0.000 1.103 416 H CA 1.477 57.499 56.048 -0.045 0.000 1.292 416 H CB -0.157 29.570 29.762 -0.058 0.000 1.376 416 H HN 0.297 nan 8.280 nan 0.000 0.531 417 D N -0.365 120.110 120.400 0.124 0.000 2.317 417 D HA -0.026 4.614 4.640 0.001 0.000 0.211 417 D C 0.408 176.772 176.300 0.106 0.000 0.966 417 D CA 0.151 54.206 54.000 0.091 0.000 0.876 417 D CB 0.435 41.325 40.800 0.151 0.000 0.927 417 D HN 0.092 nan 8.370 nan 0.000 0.519 418 V N 2.117 122.111 119.914 0.134 0.000 2.583 418 V HA 0.140 4.261 4.120 0.001 0.000 0.287 418 V C 0.646 176.738 176.094 -0.004 0.000 1.051 418 V CA -0.422 61.937 62.300 0.098 0.000 1.010 418 V CB 1.594 33.506 31.823 0.149 0.000 0.988 418 V HN -0.065 nan 8.190 nan 0.000 0.478 419 I N 5.326 125.862 120.570 -0.056 0.000 2.331 419 I HA 0.426 4.596 4.170 0.001 0.000 0.292 419 I C 0.042 175.952 176.117 -0.345 0.000 0.998 419 I CA -0.310 60.876 61.300 -0.191 0.000 1.267 419 I CB 0.924 38.862 38.000 -0.104 0.000 1.386 419 I HN 0.562 nan 8.210 nan 0.000 0.476 420 K N 5.517 125.571 120.400 -0.576 0.000 2.427 420 K HA 0.575 4.896 4.320 0.001 0.000 0.252 420 K C -1.772 174.398 176.600 -0.717 0.000 0.931 420 K CA -0.597 55.404 56.287 -0.476 0.000 0.793 420 K CB 2.130 34.513 32.500 -0.196 0.000 1.211 420 K HN 0.364 nan 8.250 nan 0.000 0.426 421 W N 1.497 122.689 121.300 -0.179 0.000 2.936 421 W HA 0.562 5.222 4.660 0.001 0.000 0.338 421 W C -0.858 175.661 176.519 0.001 0.000 1.121 421 W CA -0.826 56.477 57.345 -0.070 0.000 1.209 421 W CB 1.590 31.020 29.460 -0.051 0.000 1.420 421 W HN 0.177 nan 8.180 nan 0.000 0.516 422 V N 0.876 120.942 119.914 0.253 0.000 2.823 422 V HA 0.824 4.945 4.120 0.001 0.000 0.312 422 V C -0.553 175.562 176.094 0.034 0.000 1.072 422 V CA -1.589 60.754 62.300 0.071 0.000 0.937 422 V CB 1.658 33.429 31.823 -0.087 0.000 1.013 422 V HN 0.660 nan 8.190 nan 0.000 0.430 423 R N 1.508 121.938 120.500 -0.115 0.000 2.673 423 R HA 0.696 5.036 4.340 0.001 0.000 0.281 423 R C -2.230 173.925 176.300 -0.243 0.000 0.991 423 R CA -0.792 55.260 56.100 -0.080 0.000 0.896 423 R CB 1.689 32.007 30.300 0.031 0.000 1.201 423 R HN 0.639 nan 8.270 nan 0.000 0.457 424 Y N 2.595 122.946 120.300 0.085 0.000 2.335 424 Y HA 0.499 5.050 4.550 0.000 0.000 0.338 424 Y C -0.123 175.783 175.900 0.010 0.000 0.977 424 Y CA -0.857 57.282 58.100 0.065 0.000 1.114 424 Y CB 1.932 40.450 38.460 0.097 0.000 1.182 424 Y HN 0.418 nan 8.280 nan 0.000 0.463 425 I N 3.379 124.013 120.570 0.107 0.000 2.437 425 I HA 0.430 4.600 4.170 0.001 0.000 0.279 425 I C 0.264 176.362 176.117 -0.032 0.000 1.028 425 I CA -0.499 60.808 61.300 0.013 0.000 1.142 425 I CB 1.493 39.484 38.000 -0.015 0.000 1.266 425 I HN 0.788 nan 8.210 nan 0.000 0.461 426 G N 6.413 115.146 108.800 -0.112 0.000 2.335 426 G HA2 0.668 4.628 3.960 0.001 0.000 0.314 426 G HA3 0.668 4.628 3.960 0.001 0.000 0.314 426 G C -0.476 174.344 174.900 -0.133 0.000 1.129 426 G CA -0.573 44.435 45.100 -0.154 0.000 0.912 426 G HN 0.676 nan 8.290 nan 0.000 0.443 427 R N 0.849 121.262 120.500 -0.145 0.000 2.803 427 R HA 0.706 5.046 4.340 0.001 0.000 0.276 427 R C 0.074 176.113 176.300 -0.435 0.000 0.978 427 R CA -0.657 55.286 56.100 -0.260 0.000 0.939 427 R CB 1.337 31.512 30.300 -0.208 0.000 1.179 427 R HN 0.489 nan 8.270 nan 0.000 0.472 428 S N 0.409 115.562 115.700 -0.912 0.000 2.572 428 S HA 0.305 4.776 4.470 0.001 0.000 0.279 428 S C 0.613 175.009 174.600 -0.340 0.000 1.341 428 S CA -0.199 57.504 58.200 -0.828 0.000 1.043 428 S CB 1.292 63.771 63.200 -1.201 0.000 0.887 428 S HN 0.804 nan 8.310 nan 0.000 0.516 429 G N 1.310 110.017 108.800 -0.155 0.000 3.329 429 G HA2 0.440 4.400 3.960 0.001 0.000 0.180 429 G HA3 0.440 4.400 3.960 0.001 0.000 0.180 429 G C -0.148 174.723 174.900 -0.049 0.000 1.640 429 G CA -1.092 43.949 45.100 -0.097 0.000 1.018 429 G HN 0.745 nan 8.290 nan 0.000 0.581 430 I N 0.613 121.169 120.570 -0.023 0.000 2.581 430 I HA 0.156 4.326 4.170 0.001 0.000 0.285 430 I C -1.119 175.035 176.117 0.061 0.000 1.129 430 I CA 0.506 61.810 61.300 0.007 0.000 1.397 430 I CB 0.158 38.150 38.000 -0.014 0.000 1.399 430 I HN 0.271 nan 8.210 nan 0.000 0.537 431 Y N 6.422 126.695 120.300 -0.044 0.000 2.535 431 Y HA 0.418 4.968 4.550 0.000 0.000 0.341 431 Y C -0.473 175.447 175.900 0.033 0.000 1.041 431 Y CA -0.467 57.641 58.100 0.013 0.000 1.307 431 Y CB 0.788 39.273 38.460 0.041 0.000 1.095 431 Y HN 0.538 nan 8.280 nan 0.000 0.534 432 E N 2.460 122.618 120.200 -0.071 0.000 2.272 432 E HA 0.496 4.846 4.350 0.001 0.000 0.269 432 E C -1.168 175.400 176.600 -0.053 0.000 0.877 432 E CA -0.925 55.465 56.400 -0.017 0.000 0.755 432 E CB 2.225 31.910 29.700 -0.025 0.000 1.192 432 E HN 0.322 nan 8.360 nan 0.000 0.422 433 T N 2.790 117.342 114.554 -0.004 0.000 2.864 433 T HA 0.309 4.660 4.350 0.001 0.000 0.299 433 T C -0.114 174.578 174.700 -0.014 0.000 1.011 433 T CA -0.724 61.370 62.100 -0.010 0.000 0.975 433 T CB 0.724 69.611 68.868 0.032 0.000 0.962 433 T HN 0.239 nan 8.240 nan 0.000 0.448 434 R N 1.296 121.776 120.500 -0.032 0.000 2.698 434 R HA 0.353 4.693 4.340 0.001 0.000 0.266 434 R C 0.570 176.842 176.300 -0.047 0.000 1.026 434 R CA -0.130 55.941 56.100 -0.049 0.000 1.102 434 R CB 0.080 30.349 30.300 -0.053 0.000 0.978 434 R HN 0.841 nan 8.270 nan 0.000 0.436 435 C N 0.000 119.253 119.300 -0.078 0.000 2.653 435 C HA 0.000 4.460 4.460 0.001 0.000 0.325 435 C CA 0.000 58.981 59.018 -0.062 0.000 1.963 435 C CB 0.000 27.718 27.740 -0.037 0.000 2.134 435 C HN 0.000 nan 8.230 nan 0.000 0.568