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 2w4b_1_A DATA FIRST_RESID 7 DATA SEQUENCE LEDPMEEMTS YTFARFLRSP ETEAFVRNLD RPPQMPAMRF VYLYCLCKQI DATA SEQUENCE QEFSGETGFC DFVSSLVQXX XXXDGPSLKS IYWGLQEATD EQRTVLCSYV DATA SEQUENCE ESMTRGQSEN LMWDILRNGI ISSSKLLSTI KNGPTKVFEP APISTNHYFG DATA SEQUENCE GPVAFGLRCE DTVKDIVCKL ICGDASANRQ FGFMISPTDG IFGVSLSLCV DATA SEQUENCE NVESQGDFIL FTDRSCIYEI KCRFKYLFSK SEFDPIYPSY TALYKRPCKR DATA SEQUENCE SFIRFINSIA RPTVEYVPDG RLPSEGDYLL TQDEAWNLKD VRKRKLGPGH DATA SEQUENCE DLVADSLAAN RGVESMLYVM TDPSENAGRI GIKDRVPVNI FINPRHNYFY DATA SEQUENCE QVLLQYKIVG DYVRHSGGGK PGRDCSPRVN IVTAFFRKRS PLDPATCTLG DATA SEQUENCE SDLLLDASVE IPVAVLVTPV VLPDSVIRKT LSTAAGSWKA YADNTFDTAP DATA SEQUENCE WVPSGLFADD E 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.839 176.870 -0.052 0.000 1.165 7 L CA 0.000 54.819 54.840 -0.034 0.000 0.813 7 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 8 E N 0.136 120.308 120.200 -0.047 0.000 2.222 8 E HA 0.553 4.902 4.350 -0.002 0.000 0.267 8 E C -0.840 175.724 176.600 -0.060 0.000 0.884 8 E CA -0.580 55.788 56.400 -0.054 0.000 0.764 8 E CB 2.611 32.295 29.700 -0.026 0.000 1.169 8 E HN 0.034 nan 8.360 nan 0.000 0.413 9 D N 2.264 122.610 120.400 -0.090 0.000 3.244 9 D HA -0.053 4.586 4.640 -0.002 0.000 0.195 9 D C -2.281 173.892 176.300 -0.213 0.000 1.032 9 D CA -0.251 53.688 54.000 -0.101 0.000 0.949 9 D CB -0.284 40.489 40.800 -0.046 0.000 0.805 9 D HN 0.305 nan 8.370 nan 0.000 0.398 10 P HA 0.039 nan 4.420 nan 0.000 0.237 10 P C 1.806 178.734 177.300 -0.620 0.000 1.178 10 P CA 0.132 62.758 63.100 -0.789 0.000 0.766 10 P CB 0.169 30.844 31.700 -1.709 0.000 0.876 11 M N -0.648 118.796 119.600 -0.260 0.000 2.419 11 M HA -0.030 4.449 4.480 -0.002 0.000 0.264 11 M C 1.514 177.831 176.300 0.028 0.000 1.082 11 M CA 1.179 56.508 55.300 0.049 0.000 1.119 11 M CB -0.876 31.827 32.600 0.173 0.000 1.398 11 M HN 0.019 nan 8.290 nan 0.000 0.453 12 E N 0.311 120.496 120.200 -0.025 0.000 2.331 12 E HA -0.179 4.170 4.350 -0.002 0.000 0.199 12 E C 1.453 178.056 176.600 0.004 0.000 1.008 12 E CA 0.865 57.263 56.400 -0.004 0.000 0.843 12 E CB 0.104 29.790 29.700 -0.024 0.000 0.761 12 E HN 0.500 nan 8.360 nan 0.000 0.507 13 E N -0.585 119.606 120.200 -0.015 0.000 2.340 13 E HA 0.074 4.423 4.350 -0.002 0.000 0.198 13 E C 1.683 178.320 176.600 0.062 0.000 0.961 13 E CA 0.124 56.526 56.400 0.002 0.000 0.905 13 E CB 0.150 29.820 29.700 -0.049 0.000 0.884 13 E HN 0.173 nan 8.360 nan 0.000 0.491 14 M N 1.001 120.664 119.600 0.104 0.000 2.659 14 M HA -0.013 4.466 4.480 -0.002 0.000 0.243 14 M C 1.673 178.095 176.300 0.202 0.000 1.111 14 M CA 0.837 56.249 55.300 0.187 0.000 1.070 14 M CB -1.218 31.532 32.600 0.249 0.000 1.525 14 M HN -0.011 nan 8.290 nan 0.000 0.517 15 T N -3.514 111.129 114.554 0.147 0.000 3.163 15 T HA 0.028 4.377 4.350 -0.002 0.000 0.260 15 T C 1.693 176.487 174.700 0.156 0.000 1.156 15 T CA 0.914 63.098 62.100 0.139 0.000 1.072 15 T CB -0.201 68.726 68.868 0.098 0.000 0.937 15 T HN 0.171 nan 8.240 nan 0.000 0.528 16 S N -0.161 115.649 115.700 0.183 0.000 2.503 16 S HA 0.203 4.672 4.470 -0.002 0.000 0.215 16 S C 0.092 174.881 174.600 0.315 0.000 1.003 16 S CA -0.477 57.841 58.200 0.196 0.000 0.910 16 S CB -0.206 63.084 63.200 0.151 0.000 0.790 16 S HN 0.600 nan 8.310 nan 0.000 0.514 17 Y N 4.302 124.706 120.300 0.173 0.000 2.832 17 Y HA 0.293 4.841 4.550 -0.002 0.000 0.372 17 Y C 0.653 176.763 175.900 0.351 0.000 1.238 17 Y CA -1.267 56.983 58.100 0.249 0.000 1.713 17 Y CB -1.272 37.331 38.460 0.237 0.000 1.809 17 Y HN 0.100 nan 8.280 nan 0.000 0.472 18 T N -2.329 112.344 114.554 0.198 0.000 2.881 18 T HA 0.103 4.452 4.350 -0.002 0.000 0.278 18 T C 1.102 175.657 174.700 -0.241 0.000 0.982 18 T CA -0.578 61.569 62.100 0.078 0.000 0.989 18 T CB 0.853 69.792 68.868 0.119 0.000 1.058 18 T HN 0.297 nan 8.240 nan 0.000 0.529 19 F N 1.517 121.033 119.950 -0.725 0.000 2.095 19 F HA -0.036 4.490 4.527 -0.002 0.000 0.298 19 F C 2.591 178.277 175.800 -0.191 0.000 1.104 19 F CA 1.777 59.194 58.000 -0.971 0.000 1.232 19 F CB -1.159 37.461 39.000 -0.633 0.000 0.987 19 F HN 0.741 nan 8.300 nan 0.000 0.475 20 A N 0.512 123.361 122.820 0.048 0.000 1.873 20 A HA -0.297 4.022 4.320 -0.002 0.000 0.218 20 A C 2.320 180.010 177.584 0.176 0.000 1.193 20 A CA 2.283 54.476 52.037 0.260 0.000 0.629 20 A CB -1.021 18.286 19.000 0.511 0.000 0.826 20 A HN 0.486 nan 8.150 nan 0.000 0.447 21 R N -1.144 119.443 120.500 0.145 0.000 2.083 21 R HA -0.180 4.159 4.340 -0.002 0.000 0.237 21 R C 1.931 178.340 176.300 0.182 0.000 1.137 21 R CA 2.139 58.342 56.100 0.173 0.000 0.951 21 R CB -0.775 29.671 30.300 0.243 0.000 0.851 21 R HN 0.522 nan 8.270 nan 0.000 0.434 22 F N 0.722 120.672 119.950 0.001 0.000 2.065 22 F HA -0.228 4.298 4.527 -0.002 0.000 0.298 22 F C 1.635 177.383 175.800 -0.086 0.000 1.112 22 F CA 1.537 59.572 58.000 0.058 0.000 1.212 22 F CB -0.630 38.324 39.000 -0.076 0.000 0.975 22 F HN 0.094 nan 8.300 nan 0.000 0.476 23 L N 0.766 121.696 121.223 -0.489 0.000 2.189 23 L HA -0.179 4.160 4.340 -0.002 0.000 0.214 23 L C 2.240 178.913 176.870 -0.329 0.000 1.097 23 L CA 1.682 56.133 54.840 -0.649 0.000 0.764 23 L CB -0.880 40.621 42.059 -0.931 0.000 0.900 23 L HN 0.197 nan 8.230 nan 0.000 0.436 24 R N -1.692 118.745 120.500 -0.106 0.000 2.359 24 R HA 0.178 4.517 4.340 -0.002 0.000 0.231 24 R C 0.545 176.804 176.300 -0.068 0.000 0.913 24 R CA -0.150 55.928 56.100 -0.036 0.000 1.075 24 R CB 0.247 30.570 30.300 0.039 0.000 1.087 24 R HN 0.188 nan 8.270 nan 0.000 0.515 25 S N 1.351 116.984 115.700 -0.112 0.000 2.592 25 S HA 0.105 4.574 4.470 -0.002 0.000 0.271 25 S C -1.635 172.901 174.600 -0.106 0.000 1.326 25 S CA -1.268 56.895 58.200 -0.061 0.000 1.024 25 S CB 1.274 64.471 63.200 -0.006 0.000 0.921 25 S HN 0.018 nan 8.310 nan 0.000 0.527 26 P HA -0.129 nan 4.420 nan 0.000 0.215 26 P C 1.548 178.805 177.300 -0.071 0.000 1.157 26 P CA 0.845 63.906 63.100 -0.065 0.000 0.859 26 P CB -0.040 31.641 31.700 -0.031 0.000 0.786 27 E N -0.393 119.791 120.200 -0.026 0.000 2.097 27 E HA -0.193 4.155 4.350 -0.002 0.000 0.196 27 E C 1.633 178.200 176.600 -0.055 0.000 1.000 27 E CA 1.686 58.097 56.400 0.017 0.000 0.804 27 E CB -1.963 27.797 29.700 0.101 0.000 0.740 27 E HN 0.154 nan 8.360 nan 0.000 0.454 28 T N 1.587 116.020 114.554 -0.203 0.000 2.520 28 T HA -0.195 4.154 4.350 -0.002 0.000 0.258 28 T C 1.575 175.886 174.700 -0.648 0.000 1.125 28 T CA 1.669 63.458 62.100 -0.519 0.000 1.206 28 T CB -0.424 67.949 68.868 -0.825 0.000 0.864 28 T HN 0.219 nan 8.240 nan 0.000 0.400 29 E N 1.135 121.049 120.200 -0.477 0.000 2.301 29 E HA -0.321 4.028 4.350 -0.002 0.000 0.224 29 E C 2.157 178.571 176.600 -0.311 0.000 1.092 29 E CA 1.821 58.003 56.400 -0.364 0.000 0.913 29 E CB -0.689 28.877 29.700 -0.223 0.000 0.776 29 E HN 0.459 nan 8.360 nan 0.000 0.465 30 A N 0.541 123.228 122.820 -0.221 0.000 1.873 30 A HA -0.265 4.053 4.320 -0.002 0.000 0.219 30 A C 2.155 179.700 177.584 -0.065 0.000 1.269 30 A CA 3.015 54.998 52.037 -0.090 0.000 0.671 30 A CB -1.497 17.512 19.000 0.015 0.000 0.842 30 A HN 0.512 nan 8.150 nan 0.000 0.460 31 F N -0.013 119.912 119.950 -0.042 0.000 2.259 31 F HA 0.054 4.579 4.527 -0.002 0.000 0.298 31 F C 1.778 177.512 175.800 -0.110 0.000 1.088 31 F CA 1.126 59.094 58.000 -0.053 0.000 1.358 31 F CB -1.149 37.822 39.000 -0.048 0.000 1.040 31 F HN -0.015 nan 8.300 nan 0.000 0.505 32 V N 0.735 120.244 119.914 -0.675 0.000 2.759 32 V HA -0.172 3.947 4.120 -0.002 0.000 0.256 32 V C 2.657 178.640 176.094 -0.185 0.000 1.080 32 V CA 1.456 63.488 62.300 -0.446 0.000 1.101 32 V CB -1.031 30.428 31.823 -0.606 0.000 0.698 32 V HN 0.226 nan 8.190 nan 0.000 0.477 33 R N 1.813 122.221 120.500 -0.153 0.000 2.080 33 R HA -0.079 4.259 4.340 -0.002 0.000 0.236 33 R C 1.520 177.824 176.300 0.008 0.000 1.137 33 R CA 1.573 57.636 56.100 -0.062 0.000 0.943 33 R CB -0.812 29.457 30.300 -0.052 0.000 0.846 33 R HN 0.588 nan 8.270 nan 0.000 0.431 34 N N 0.443 119.175 118.700 0.052 0.000 2.295 34 N HA 0.061 4.799 4.740 -0.002 0.000 0.221 34 N C -0.192 175.415 175.510 0.162 0.000 1.129 34 N CA 0.053 53.166 53.050 0.106 0.000 0.836 34 N CB 0.510 39.073 38.487 0.127 0.000 1.040 34 N HN 0.145 nan 8.380 nan 0.000 0.494 35 L N 0.642 121.946 121.223 0.135 0.000 2.334 35 L HA 0.169 4.507 4.340 -0.002 0.000 0.277 35 L C 1.217 178.190 176.870 0.173 0.000 1.075 35 L CA -0.625 54.323 54.840 0.180 0.000 0.804 35 L CB 0.970 43.076 42.059 0.079 0.000 1.174 35 L HN -0.148 nan 8.230 nan 0.000 0.438 36 D N 1.117 121.638 120.400 0.202 0.000 2.200 36 D HA -0.167 4.472 4.640 -0.002 0.000 0.192 36 D C 0.667 177.080 176.300 0.189 0.000 1.008 36 D CA 1.723 55.839 54.000 0.192 0.000 0.872 36 D CB 0.141 41.077 40.800 0.227 0.000 0.923 36 D HN 0.392 nan 8.370 nan 0.000 0.447 37 R N -0.129 120.502 120.500 0.219 0.000 2.686 37 R HA 0.332 4.671 4.340 -0.002 0.000 0.286 37 R C -2.570 173.849 176.300 0.197 0.000 0.969 37 R CA -1.894 54.332 56.100 0.210 0.000 0.898 37 R CB 1.754 32.199 30.300 0.241 0.000 1.183 37 R HN -0.121 nan 8.270 nan 0.000 0.456 38 P HA -0.067 nan 4.420 nan 0.000 0.259 38 P C -2.344 175.116 177.300 0.266 0.000 1.155 38 P CA -0.512 62.749 63.100 0.268 0.000 0.759 38 P CB -0.278 31.747 31.700 0.541 0.000 0.753 39 P HA -0.011 nan 4.420 nan 0.000 0.263 39 P C -0.027 177.462 177.300 0.315 0.000 1.195 39 P CA 0.389 63.571 63.100 0.137 0.000 0.762 39 P CB 0.538 32.242 31.700 0.007 0.000 0.799 40 Q N 2.332 122.381 119.800 0.414 0.000 2.317 40 Q HA 0.408 4.746 4.340 -0.002 0.000 0.229 40 Q C -0.020 176.166 176.000 0.310 0.000 0.984 40 Q CA -0.275 55.739 55.803 0.352 0.000 0.911 40 Q CB 1.093 29.984 28.738 0.255 0.000 1.217 40 Q HN 0.417 nan 8.270 nan 0.000 0.501 41 M N 2.790 122.523 119.600 0.223 0.000 2.389 41 M HA 0.288 4.767 4.480 -0.002 0.000 0.206 41 M C -2.450 173.833 176.300 -0.029 0.000 0.976 41 M CA -1.242 54.145 55.300 0.144 0.000 0.648 41 M CB 1.309 34.040 32.600 0.218 0.000 1.474 41 M HN 0.193 nan 8.290 nan 0.000 0.398 42 P HA 0.398 nan 4.420 nan 0.000 0.280 42 P C 1.090 178.243 177.300 -0.245 0.000 1.204 42 P CA 0.404 63.325 63.100 -0.298 0.000 0.908 42 P CB 0.379 31.888 31.700 -0.318 0.000 1.326 43 A N 0.744 123.559 122.820 -0.010 0.000 1.884 43 A HA -0.251 4.067 4.320 -0.002 0.000 0.219 43 A C 2.143 179.887 177.584 0.265 0.000 1.197 43 A CA 2.327 54.416 52.037 0.087 0.000 0.637 43 A CB -1.635 17.307 19.000 -0.097 0.000 0.827 43 A HN 0.015 nan 8.150 nan 0.000 0.450 44 M N -1.274 118.552 119.600 0.376 0.000 2.149 44 M HA -0.109 4.370 4.480 -0.002 0.000 0.261 44 M C 2.096 178.719 176.300 0.538 0.000 1.064 44 M CA 1.930 57.569 55.300 0.564 0.000 1.102 44 M CB -1.104 31.845 32.600 0.581 0.000 1.369 44 M HN 0.548 nan 8.290 nan 0.000 0.408 45 R N -0.455 120.167 120.500 0.204 0.000 2.090 45 R HA -0.014 4.325 4.340 -0.002 0.000 0.228 45 R C 1.988 178.374 176.300 0.143 0.000 1.110 45 R CA 1.451 57.538 56.100 -0.022 0.000 0.973 45 R CB -0.717 29.310 30.300 -0.455 0.000 0.869 45 R HN 0.344 nan 8.270 nan 0.000 0.440 46 F N -0.728 119.321 119.950 0.164 0.000 2.259 46 F HA -0.104 4.421 4.527 -0.002 0.000 0.298 46 F C 2.093 178.024 175.800 0.218 0.000 1.088 46 F CA 0.400 58.515 58.000 0.192 0.000 1.358 46 F CB 0.097 39.185 39.000 0.146 0.000 1.040 46 F HN -0.138 nan 8.300 nan 0.000 0.505 47 V N -0.131 120.023 119.914 0.399 0.000 2.261 47 V HA -0.356 3.763 4.120 -0.002 0.000 0.246 47 V C 2.013 178.200 176.094 0.155 0.000 1.047 47 V CA 2.092 64.593 62.300 0.334 0.000 1.015 47 V CB -0.979 31.120 31.823 0.460 0.000 0.642 47 V HN 0.404 nan 8.190 nan 0.000 0.446 48 Y N 0.894 120.970 120.300 -0.372 0.000 2.040 48 Y HA -0.313 4.236 4.550 -0.002 0.000 0.275 48 Y C 2.263 177.981 175.900 -0.304 0.000 1.171 48 Y CA 1.874 59.426 58.100 -0.913 0.000 1.123 48 Y CB -0.762 37.269 38.460 -0.715 0.000 0.963 48 Y HN 0.137 nan 8.280 nan 0.000 0.493 49 L N -0.924 120.022 121.223 -0.461 0.000 2.021 49 L HA -0.324 4.015 4.340 -0.002 0.000 0.215 49 L C 2.503 179.153 176.870 -0.366 0.000 1.074 49 L CA 2.205 56.724 54.840 -0.536 0.000 0.760 49 L CB -1.087 40.848 42.059 -0.206 0.000 0.889 49 L HN 0.433 nan 8.230 nan 0.000 0.433 50 Y N -0.029 120.267 120.300 -0.006 0.000 2.151 50 Y HA -0.329 4.219 4.550 -0.002 0.000 0.284 50 Y C 2.626 178.536 175.900 0.017 0.000 1.166 50 Y CA 1.854 60.042 58.100 0.147 0.000 1.163 50 Y CB -0.465 38.121 38.460 0.210 0.000 0.974 50 Y HN 0.187 nan 8.280 nan 0.000 0.511 51 C N -0.706 118.605 119.300 0.018 0.000 2.475 51 C HA -0.055 4.404 4.460 -0.002 0.000 0.279 51 C C 2.674 177.702 174.990 0.064 0.000 1.322 51 C CA 0.647 59.713 59.018 0.080 0.000 1.734 51 C CB -1.419 26.552 27.740 0.384 0.000 2.005 51 C HN 0.695 nan 8.230 nan 0.000 0.495 52 L N 0.375 121.517 121.223 -0.136 0.000 2.093 52 L HA -0.087 4.252 4.340 -0.002 0.000 0.208 52 L C 2.421 179.189 176.870 -0.170 0.000 1.085 52 L CA 1.923 56.695 54.840 -0.113 0.000 0.755 52 L CB -0.759 40.995 42.059 -0.509 0.000 0.904 52 L HN 0.384 nan 8.230 nan 0.000 0.435 53 C N -0.528 118.588 119.300 -0.307 0.000 2.453 53 C HA -0.129 4.330 4.460 -0.002 0.000 0.277 53 C C 2.790 177.624 174.990 -0.260 0.000 1.262 53 C CA 0.944 59.778 59.018 -0.307 0.000 1.718 53 C CB -0.612 26.921 27.740 -0.345 0.000 2.031 53 C HN 0.536 nan 8.230 nan 0.000 0.480 54 K N 0.693 120.908 120.400 -0.307 0.000 2.074 54 K HA -0.200 4.119 4.320 -0.002 0.000 0.209 54 K C 2.134 178.647 176.600 -0.145 0.000 1.048 54 K CA 1.734 57.859 56.287 -0.270 0.000 0.926 54 K CB -0.223 32.074 32.500 -0.338 0.000 0.713 54 K HN 0.607 nan 8.250 nan 0.000 0.444 55 Q N -0.423 119.323 119.800 -0.091 0.000 2.020 55 Q HA -0.071 4.268 4.340 -0.002 0.000 0.198 55 Q C 2.244 178.187 176.000 -0.095 0.000 0.974 55 Q CA 1.608 57.398 55.803 -0.022 0.000 0.829 55 Q CB -0.148 28.623 28.738 0.056 0.000 0.894 55 Q HN 0.299 nan 8.270 nan 0.000 0.433 56 I N 1.697 122.146 120.570 -0.201 0.000 2.208 56 I HA -0.344 3.825 4.170 -0.002 0.000 0.245 56 I C 2.815 178.476 176.117 -0.759 0.000 1.097 56 I CA 1.543 62.494 61.300 -0.583 0.000 1.363 56 I CB -0.424 37.350 38.000 -0.376 0.000 1.051 56 I HN 0.344 nan 8.210 nan 0.000 0.413 57 Q N 1.225 120.789 119.800 -0.394 0.000 2.181 57 Q HA -0.263 4.076 4.340 -0.002 0.000 0.205 57 Q C 1.639 177.491 176.000 -0.247 0.000 0.980 57 Q CA 1.639 57.271 55.803 -0.285 0.000 0.862 57 Q CB -0.456 28.178 28.738 -0.173 0.000 0.905 57 Q HN 0.546 nan 8.270 nan 0.000 0.429 58 E N 0.945 121.019 120.200 -0.210 0.000 2.026 58 E HA -0.218 4.131 4.350 -0.002 0.000 0.206 58 E C 1.635 178.218 176.600 -0.028 0.000 1.028 58 E CA 2.096 58.454 56.400 -0.071 0.000 0.845 58 E CB -0.434 29.294 29.700 0.047 0.000 0.772 58 E HN 0.755 nan 8.360 nan 0.000 0.462 59 F N -0.457 119.494 119.950 0.001 0.000 2.773 59 F HA 0.277 4.802 4.527 -0.002 0.000 0.304 59 F C 1.505 177.310 175.800 0.009 0.000 1.129 59 F CA 0.350 58.353 58.000 0.006 0.000 1.378 59 F CB 0.200 39.204 39.000 0.008 0.000 1.095 59 F HN -0.092 nan 8.300 nan 0.000 0.565 60 S N -1.729 113.826 115.700 -0.242 0.000 2.666 60 S HA 0.495 4.964 4.470 -0.002 0.000 0.239 60 S C 1.685 176.239 174.600 -0.078 0.000 1.031 60 S CA 0.176 58.293 58.200 -0.139 0.000 1.015 60 S CB 0.176 63.221 63.200 -0.259 0.000 0.981 60 S HN 0.729 nan 8.310 nan 0.000 0.547 61 G N 1.916 110.670 108.800 -0.076 0.000 2.412 61 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.252 61 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.252 61 G C 0.083 174.965 174.900 -0.030 0.000 1.038 61 G CA 0.602 45.681 45.100 -0.034 0.000 0.628 61 G HN 0.608 nan 8.290 nan 0.000 0.531 62 E N 2.166 122.345 120.200 -0.035 0.000 2.081 62 E HA 0.315 4.664 4.350 -0.002 0.000 0.270 62 E C 1.710 178.295 176.600 -0.026 0.000 1.180 62 E CA 0.763 57.158 56.400 -0.008 0.000 0.926 62 E CB 0.284 29.986 29.700 0.004 0.000 1.035 62 E HN 0.564 nan 8.360 nan 0.000 0.418 63 T N 0.274 114.821 114.554 -0.011 0.000 3.081 63 T HA 0.120 4.469 4.350 -0.002 0.000 0.250 63 T C 1.684 176.369 174.700 -0.025 0.000 1.100 63 T CA 0.331 62.417 62.100 -0.024 0.000 1.038 63 T CB 0.311 69.169 68.868 -0.016 0.000 0.962 63 T HN 0.312 nan 8.240 nan 0.000 0.516 64 G N 1.387 110.178 108.800 -0.016 0.000 2.529 64 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.219 64 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.219 64 G C 1.108 175.741 174.900 -0.446 0.000 1.177 64 G CA 0.924 45.969 45.100 -0.091 0.000 0.773 64 G HN 0.496 nan 8.290 nan 0.000 0.573 65 F N 0.992 120.580 119.950 -0.605 0.000 2.091 65 F HA -0.214 4.312 4.527 -0.002 0.000 0.299 65 F C 2.809 178.440 175.800 -0.283 0.000 1.103 65 F CA 1.927 59.544 58.000 -0.638 0.000 1.228 65 F CB -0.446 38.379 39.000 -0.292 0.000 0.984 65 F HN 0.218 nan 8.300 nan 0.000 0.477 66 C N 0.610 119.963 119.300 0.089 0.000 2.440 66 C HA -0.157 4.302 4.460 -0.002 0.000 0.278 66 C C 2.401 177.420 174.990 0.048 0.000 1.295 66 C CA 1.204 60.307 59.018 0.141 0.000 1.738 66 C CB -1.133 26.650 27.740 0.073 0.000 1.987 66 C HN 0.521 nan 8.230 nan 0.000 0.492 67 D N -0.060 120.326 120.400 -0.024 0.000 2.178 67 D HA -0.101 4.538 4.640 -0.002 0.000 0.202 67 D C 1.745 178.019 176.300 -0.043 0.000 0.974 67 D CA 0.922 54.910 54.000 -0.020 0.000 0.841 67 D CB -0.435 40.362 40.800 -0.005 0.000 0.953 67 D HN 0.448 nan 8.370 nan 0.000 0.478 68 F N 1.772 121.569 119.950 -0.256 0.000 2.051 68 F HA -0.218 4.307 4.527 -0.002 0.000 0.296 68 F C 2.357 178.009 175.800 -0.246 0.000 1.122 68 F CA 0.947 58.796 58.000 -0.252 0.000 1.201 68 F CB -0.524 38.291 39.000 -0.308 0.000 0.978 68 F HN -0.232 nan 8.300 nan 0.000 0.472 69 V N -0.615 119.137 119.914 -0.269 0.000 2.370 69 V HA -0.378 3.740 4.120 -0.002 0.000 0.252 69 V C 2.462 178.406 176.094 -0.251 0.000 1.068 69 V CA 2.130 64.268 62.300 -0.269 0.000 1.061 69 V CB -1.312 30.450 31.823 -0.102 0.000 0.656 69 V HN 0.347 nan 8.190 nan 0.000 0.455 70 S N 0.663 116.274 115.700 -0.148 0.000 2.355 70 S HA -0.164 4.305 4.470 -0.002 0.000 0.222 70 S C 2.172 176.668 174.600 -0.173 0.000 1.031 70 S CA 1.590 59.722 58.200 -0.114 0.000 0.993 70 S CB -0.385 62.797 63.200 -0.029 0.000 0.859 70 S HN 0.856 nan 8.310 nan 0.000 0.453 71 S N 1.167 116.726 115.700 -0.236 0.000 2.500 71 S HA 0.008 4.477 4.470 -0.002 0.000 0.239 71 S C 1.474 175.881 174.600 -0.322 0.000 0.989 71 S CA 0.591 58.634 58.200 -0.262 0.000 0.951 71 S CB -0.336 62.695 63.200 -0.281 0.000 0.759 71 S HN 0.213 nan 8.310 nan 0.000 0.523 72 L N 1.510 122.505 121.223 -0.380 0.000 2.341 72 L HA 0.286 4.625 4.340 -0.002 0.000 0.214 72 L C 0.593 177.343 176.870 -0.200 0.000 1.115 72 L CA 0.474 55.120 54.840 -0.323 0.000 0.820 72 L CB -0.145 41.700 42.059 -0.356 0.000 0.944 72 L HN 0.472 nan 8.230 nan 0.000 0.452 73 V N -2.249 117.563 119.914 -0.171 0.000 2.417 73 V HA 0.680 4.799 4.120 -0.002 0.000 0.291 73 V C -0.377 175.662 176.094 -0.091 0.000 1.024 73 V CA -0.667 61.565 62.300 -0.114 0.000 0.861 73 V CB 1.493 33.255 31.823 -0.102 0.000 0.985 73 V HN 0.119 nan 8.190 nan 0.000 0.436 81 G N 1.393 110.244 108.800 0.085 0.000 2.895 81 G HA2 0.050 4.008 3.960 -0.002 0.000 0.686 81 G HA3 0.050 4.008 3.960 -0.002 0.000 0.686 81 G C -2.653 172.314 174.900 0.111 0.000 1.108 81 G CA -0.585 44.596 45.100 0.134 0.000 0.761 81 G HN 0.138 nan 8.290 nan 0.000 0.611 82 P HA 0.614 nan 4.420 nan 0.000 0.282 82 P C 0.325 177.666 177.300 0.069 0.000 1.259 82 P CA -0.335 62.797 63.100 0.053 0.000 0.826 82 P CB 1.280 32.977 31.700 -0.005 0.000 1.064 83 S N 0.931 116.671 115.700 0.067 0.000 2.564 83 S HA 0.111 4.579 4.470 -0.002 0.000 0.278 83 S C 1.487 176.131 174.600 0.072 0.000 1.333 83 S CA -0.623 57.633 58.200 0.095 0.000 1.048 83 S CB -0.047 63.213 63.200 0.099 0.000 0.900 83 S HN 0.375 nan 8.310 nan 0.000 0.505 84 L N 1.389 122.687 121.223 0.126 0.000 2.151 84 L HA -0.225 4.114 4.340 -0.002 0.000 0.215 84 L C 2.722 179.463 176.870 -0.216 0.000 1.084 84 L CA 2.037 56.913 54.840 0.061 0.000 0.764 84 L CB -0.630 41.652 42.059 0.372 0.000 0.891 84 L HN 0.872 nan 8.230 nan 0.000 0.435 85 K N -0.117 120.253 120.400 -0.049 0.000 2.097 85 K HA -0.130 4.189 4.320 -0.002 0.000 0.205 85 K C 2.196 178.863 176.600 0.111 0.000 1.050 85 K CA 1.513 57.786 56.287 -0.023 0.000 0.938 85 K CB 0.117 32.731 32.500 0.191 0.000 0.718 85 K HN 0.235 nan 8.250 nan 0.000 0.442 86 S N 1.057 116.810 115.700 0.088 0.000 2.368 86 S HA -0.125 4.344 4.470 -0.002 0.000 0.225 86 S C 1.924 176.532 174.600 0.013 0.000 1.030 86 S CA 1.180 59.430 58.200 0.083 0.000 0.999 86 S CB -0.236 62.980 63.200 0.026 0.000 0.844 86 S HN 0.268 nan 8.310 nan 0.000 0.459 87 I N 0.073 120.585 120.570 -0.096 0.000 2.235 87 I HA -0.123 4.046 4.170 -0.002 0.000 0.241 87 I C 2.352 178.356 176.117 -0.187 0.000 1.085 87 I CA 1.245 62.422 61.300 -0.205 0.000 1.378 87 I CB -0.427 37.359 38.000 -0.357 0.000 1.076 87 I HN 0.246 nan 8.210 nan 0.000 0.415 88 Y N 0.324 120.377 120.300 -0.411 0.000 2.283 88 Y HA -0.302 4.247 4.550 -0.002 0.000 0.285 88 Y C 1.954 177.626 175.900 -0.380 0.000 1.176 88 Y CA 1.591 59.377 58.100 -0.522 0.000 1.229 88 Y CB -0.414 37.390 38.460 -1.093 0.000 0.975 88 Y HN 0.165 nan 8.280 nan 0.000 0.537 89 W N -1.139 120.024 121.300 -0.228 0.000 2.872 89 W HA 0.184 4.843 4.660 -0.002 0.000 0.266 89 W C 2.454 178.843 176.519 -0.215 0.000 1.276 89 W CA 0.580 57.786 57.345 -0.231 0.000 1.471 89 W CB -0.157 29.261 29.460 -0.070 0.000 1.071 89 W HN 0.058 nan 8.180 nan 0.000 0.619 90 G N 0.090 108.919 108.800 0.049 0.000 2.464 90 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.217 90 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.217 90 G C 1.337 176.185 174.900 -0.086 0.000 1.138 90 G CA 0.468 45.547 45.100 -0.035 0.000 0.793 90 G HN 0.123 nan 8.290 nan 0.000 0.539 91 L N -0.225 120.922 121.223 -0.128 0.000 2.156 91 L HA 0.008 4.347 4.340 -0.002 0.000 0.208 91 L C 2.963 179.775 176.870 -0.097 0.000 1.095 91 L CA 0.515 55.300 54.840 -0.092 0.000 0.770 91 L CB -0.149 41.888 42.059 -0.036 0.000 0.914 91 L HN 0.110 nan 8.230 nan 0.000 0.439 92 Q N 0.059 119.721 119.800 -0.231 0.000 2.224 92 Q HA -0.156 4.183 4.340 -0.002 0.000 0.203 92 Q C 1.651 177.640 176.000 -0.017 0.000 0.970 92 Q CA 1.176 56.865 55.803 -0.189 0.000 0.865 92 Q CB 0.154 28.700 28.738 -0.321 0.000 0.922 92 Q HN 0.466 nan 8.270 nan 0.000 0.445 93 E N -0.595 119.608 120.200 0.004 0.000 2.474 93 E HA 0.174 4.522 4.350 -0.002 0.000 0.195 93 E C 0.111 176.694 176.600 -0.028 0.000 1.039 93 E CA -0.060 56.342 56.400 0.002 0.000 0.881 93 E CB 0.322 30.023 29.700 0.001 0.000 0.970 93 E HN 0.147 nan 8.360 nan 0.000 0.486 94 A N 1.864 124.664 122.820 -0.033 0.000 2.483 94 A HA 0.211 4.530 4.320 -0.002 0.000 0.238 94 A C 0.790 178.355 177.584 -0.032 0.000 1.070 94 A CA 0.009 52.023 52.037 -0.038 0.000 0.770 94 A CB -0.044 18.938 19.000 -0.029 0.000 1.008 94 A HN 0.129 nan 8.150 nan 0.000 0.497 95 T N -0.349 114.183 114.554 -0.036 0.000 2.909 95 T HA 0.278 4.626 4.350 -0.002 0.000 0.289 95 T C 0.389 175.045 174.700 -0.073 0.000 1.005 95 T CA -0.229 61.836 62.100 -0.058 0.000 1.084 95 T CB 0.959 69.797 68.868 -0.050 0.000 0.975 95 T HN 0.521 nan 8.240 nan 0.000 0.509 96 D N 1.464 121.766 120.400 -0.164 0.000 2.158 96 D HA -0.117 4.521 4.640 -0.002 0.000 0.197 96 D C 1.869 178.091 176.300 -0.130 0.000 0.995 96 D CA 1.475 55.335 54.000 -0.234 0.000 0.846 96 D CB -0.132 40.277 40.800 -0.652 0.000 0.941 96 D HN 0.776 nan 8.370 nan 0.000 0.456 97 E N 0.814 120.960 120.200 -0.090 0.000 2.086 97 E HA -0.220 4.128 4.350 -0.002 0.000 0.200 97 E C 2.171 178.780 176.600 0.013 0.000 1.012 97 E CA 1.171 57.573 56.400 0.002 0.000 0.812 97 E CB -0.377 29.334 29.700 0.019 0.000 0.743 97 E HN 0.457 nan 8.360 nan 0.000 0.453 98 Q N 0.138 119.974 119.800 0.060 0.000 2.124 98 Q HA -0.091 4.248 4.340 -0.002 0.000 0.202 98 Q C 2.325 178.376 176.000 0.086 0.000 0.977 98 Q CA 1.102 57.021 55.803 0.194 0.000 0.850 98 Q CB -0.165 28.707 28.738 0.223 0.000 0.901 98 Q HN 0.208 nan 8.270 nan 0.000 0.429 99 R N 0.109 120.616 120.500 0.012 0.000 2.080 99 R HA -0.136 4.203 4.340 -0.002 0.000 0.236 99 R C 2.698 178.954 176.300 -0.073 0.000 1.137 99 R CA 1.916 58.002 56.100 -0.023 0.000 0.943 99 R CB -0.598 29.801 30.300 0.165 0.000 0.846 99 R HN 0.376 nan 8.270 nan 0.000 0.431 100 T N -0.998 113.512 114.554 -0.073 0.000 2.915 100 T HA -0.037 4.312 4.350 -0.002 0.000 0.269 100 T C 1.973 176.589 174.700 -0.141 0.000 1.071 100 T CA 1.027 63.016 62.100 -0.184 0.000 1.132 100 T CB -0.245 68.445 68.868 -0.298 0.000 0.878 100 T HN -0.028 nan 8.240 nan 0.000 0.479 101 V N 1.999 121.835 119.914 -0.130 0.000 2.219 101 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 101 V C 2.823 178.825 176.094 -0.153 0.000 1.053 101 V CA 2.203 64.400 62.300 -0.173 0.000 1.009 101 V CB -0.903 30.608 31.823 -0.520 0.000 0.636 101 V HN 0.489 nan 8.190 nan 0.000 0.445 102 L N -0.767 120.337 121.223 -0.198 0.000 2.089 102 L HA -0.304 4.035 4.340 -0.002 0.000 0.213 102 L C 2.569 179.521 176.870 0.137 0.000 1.079 102 L CA 1.840 56.589 54.840 -0.152 0.000 0.758 102 L CB -0.817 40.856 42.059 -0.643 0.000 0.891 102 L HN 0.425 nan 8.230 nan 0.000 0.433 103 C N -0.816 118.523 119.300 0.064 0.000 2.450 103 C HA -0.080 4.379 4.460 -0.002 0.000 0.279 103 C C 2.890 177.947 174.990 0.113 0.000 1.335 103 C CA 1.150 60.272 59.018 0.173 0.000 1.749 103 C CB -0.784 27.034 27.740 0.129 0.000 1.963 103 C HN 0.680 nan 8.230 nan 0.000 0.501 104 S N -1.998 113.669 115.700 -0.054 0.000 2.556 104 S HA 0.108 4.577 4.470 -0.002 0.000 0.216 104 S C 1.224 175.383 174.600 -0.735 0.000 0.970 104 S CA -0.016 57.987 58.200 -0.329 0.000 0.912 104 S CB -0.595 62.378 63.200 -0.377 0.000 0.790 104 S HN 0.666 nan 8.310 nan 0.000 0.504 105 Y N 1.773 121.857 120.300 -0.359 0.000 2.109 105 Y HA -0.069 4.479 4.550 -0.002 0.000 0.285 105 Y C 2.669 178.564 175.900 -0.007 0.000 1.131 105 Y CA 1.274 59.327 58.100 -0.078 0.000 1.121 105 Y CB -0.446 38.157 38.460 0.239 0.000 0.987 105 Y HN 0.131 nan 8.280 nan 0.000 0.495 106 V N 0.493 120.556 119.914 0.248 0.000 2.546 106 V HA -0.280 3.839 4.120 -0.002 0.000 0.254 106 V C 2.284 178.364 176.094 -0.023 0.000 1.076 106 V CA 2.065 64.401 62.300 0.061 0.000 1.087 106 V CB -0.419 31.440 31.823 0.060 0.000 0.674 106 V HN 0.459 nan 8.190 nan 0.000 0.470 107 E N 0.525 120.693 120.200 -0.053 0.000 2.033 107 E HA -0.155 4.194 4.350 -0.002 0.000 0.189 107 E C 2.523 179.081 176.600 -0.070 0.000 0.979 107 E CA 1.620 57.972 56.400 -0.080 0.000 0.802 107 E CB -0.200 29.447 29.700 -0.088 0.000 0.763 107 E HN 0.666 nan 8.360 nan 0.000 0.449 108 S N 0.496 116.123 115.700 -0.121 0.000 2.399 108 S HA -0.157 4.311 4.470 -0.002 0.000 0.231 108 S C 2.204 176.809 174.600 0.009 0.000 1.022 108 S CA 1.319 59.479 58.200 -0.067 0.000 0.983 108 S CB -0.469 62.675 63.200 -0.094 0.000 0.803 108 S HN 0.314 nan 8.310 nan 0.000 0.480 109 M N 1.991 121.604 119.600 0.023 0.000 2.446 109 M HA -0.077 4.402 4.480 -0.002 0.000 0.263 109 M C 1.617 177.929 176.300 0.019 0.000 1.066 109 M CA 1.715 57.036 55.300 0.034 0.000 1.087 109 M CB -0.374 32.242 32.600 0.026 0.000 1.406 109 M HN 0.741 nan 8.290 nan 0.000 0.459 110 T N -4.057 110.497 114.554 -0.000 0.000 2.985 110 T HA 0.139 4.488 4.350 -0.002 0.000 0.254 110 T C 1.564 176.402 174.700 0.231 0.000 1.021 110 T CA -0.303 61.820 62.100 0.039 0.000 0.957 110 T CB -0.226 68.449 68.868 -0.321 0.000 1.047 110 T HN 0.368 nan 8.240 nan 0.000 0.511 111 R N 1.484 122.076 120.500 0.153 0.000 2.140 111 R HA -0.132 4.207 4.340 -0.002 0.000 0.250 111 R C 2.482 178.899 176.300 0.197 0.000 1.150 111 R CA 2.147 58.360 56.100 0.188 0.000 0.966 111 R CB -1.008 29.326 30.300 0.057 0.000 0.869 111 R HN 0.524 nan 8.270 nan 0.000 0.445 112 G N -0.214 108.675 108.800 0.148 0.000 2.402 112 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.216 112 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.216 112 G C 0.032 174.997 174.900 0.108 0.000 1.162 112 G CA 0.638 45.799 45.100 0.101 0.000 0.777 112 G HN 0.523 nan 8.290 nan 0.000 0.539 113 Q N -0.415 119.489 119.800 0.173 0.000 2.490 113 Q HA 0.586 4.925 4.340 -0.002 0.000 0.255 113 Q C 0.123 176.203 176.000 0.133 0.000 0.997 113 Q CA -0.296 55.578 55.803 0.119 0.000 0.709 113 Q CB 1.935 30.747 28.738 0.125 0.000 1.255 113 Q HN 0.018 nan 8.270 nan 0.000 0.486 114 S N 1.728 117.337 115.700 -0.151 0.000 2.527 114 S HA -0.064 4.405 4.470 -0.002 0.000 0.222 114 S C 1.206 175.588 174.600 -0.363 0.000 0.985 114 S CA 0.721 58.529 58.200 -0.653 0.000 0.921 114 S CB 0.240 62.923 63.200 -0.861 0.000 0.772 114 S HN 0.545 nan 8.310 nan 0.000 0.529 115 E N 2.146 122.260 120.200 -0.144 0.000 2.216 115 E HA 0.078 4.427 4.350 -0.002 0.000 0.192 115 E C 0.882 177.488 176.600 0.010 0.000 0.988 115 E CA 0.076 56.437 56.400 -0.065 0.000 0.834 115 E CB -0.495 29.185 29.700 -0.033 0.000 0.772 115 E HN 0.578 nan 8.360 nan 0.000 0.479 116 N N 0.563 119.308 118.700 0.076 0.000 2.297 116 N HA -0.070 4.668 4.740 -0.002 0.000 0.232 116 N C 0.982 176.571 175.510 0.132 0.000 1.311 116 N CA 0.262 53.383 53.050 0.118 0.000 0.897 116 N CB 0.601 39.186 38.487 0.163 0.000 1.137 116 N HN 0.015 nan 8.380 nan 0.000 0.449 117 L N 1.339 122.633 121.223 0.119 0.000 2.446 117 L HA 0.134 4.473 4.340 -0.002 0.000 0.219 117 L C 2.282 179.225 176.870 0.121 0.000 1.116 117 L CA 0.189 55.094 54.840 0.108 0.000 0.844 117 L CB -0.115 41.998 42.059 0.090 0.000 0.970 117 L HN 0.641 nan 8.230 nan 0.000 0.457 118 M N -1.164 118.512 119.600 0.128 0.000 2.254 118 M HA -0.229 4.249 4.480 -0.002 0.000 0.265 118 M C 2.183 178.514 176.300 0.051 0.000 1.066 118 M CA 1.534 56.881 55.300 0.080 0.000 1.123 118 M CB -0.204 32.425 32.600 0.047 0.000 1.388 118 M HN 0.415 nan 8.290 nan 0.000 0.425 119 W N 1.874 123.131 121.300 -0.073 0.000 2.308 119 W HA -0.281 4.378 4.660 -0.002 0.000 0.301 119 W C 1.690 178.073 176.519 -0.227 0.000 1.220 119 W CA 2.035 59.278 57.345 -0.169 0.000 1.240 119 W CB -0.611 28.773 29.460 -0.126 0.000 1.142 119 W HN 0.382 nan 8.180 nan 0.000 0.521 120 D N -0.126 120.362 120.400 0.146 0.000 2.103 120 D HA -0.151 4.488 4.640 -0.002 0.000 0.199 120 D C 2.212 178.528 176.300 0.027 0.000 0.978 120 D CA 1.696 55.739 54.000 0.071 0.000 0.829 120 D CB -0.225 40.621 40.800 0.077 0.000 0.981 120 D HN 0.182 nan 8.370 nan 0.000 0.464 121 I N 1.229 121.829 120.570 0.051 0.000 2.208 121 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 121 I C 2.464 178.631 176.117 0.083 0.000 1.097 121 I CA 0.735 62.089 61.300 0.089 0.000 1.363 121 I CB -0.224 37.849 38.000 0.123 0.000 1.051 121 I HN 0.015 nan 8.210 nan 0.000 0.413 122 L N 0.114 121.327 121.223 -0.016 0.000 2.191 122 L HA -0.151 4.188 4.340 -0.002 0.000 0.212 122 L C 2.569 179.376 176.870 -0.105 0.000 1.103 122 L CA 1.088 55.899 54.840 -0.048 0.000 0.769 122 L CB -0.597 41.332 42.059 -0.216 0.000 0.908 122 L HN 0.229 nan 8.230 nan 0.000 0.438 123 R N 0.041 120.424 120.500 -0.195 0.000 2.276 123 R HA -0.010 4.328 4.340 -0.002 0.000 0.203 123 R C 0.841 177.100 176.300 -0.068 0.000 1.017 123 R CA -0.018 55.986 56.100 -0.161 0.000 1.010 123 R CB -0.349 29.863 30.300 -0.147 0.000 0.900 123 R HN 0.351 nan 8.270 nan 0.000 0.469 124 N N 0.643 119.322 118.700 -0.034 0.000 2.405 124 N HA -0.037 4.702 4.740 -0.002 0.000 0.260 124 N C 0.375 175.824 175.510 -0.102 0.000 1.152 124 N CA 1.123 54.150 53.050 -0.039 0.000 0.948 124 N CB 0.822 39.342 38.487 0.055 0.000 1.111 124 N HN 0.369 nan 8.380 nan 0.000 0.485 125 G N 3.385 111.960 108.800 -0.375 0.000 2.179 125 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.220 125 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.220 125 G C -0.025 174.719 174.900 -0.260 0.000 0.990 125 G CA -0.321 44.441 45.100 -0.564 0.000 0.646 125 G HN 0.580 nan 8.290 nan 0.000 0.517 126 I N 1.787 122.226 120.570 -0.218 0.000 2.354 126 I HA 0.426 4.595 4.170 -0.002 0.000 0.292 126 I C 0.646 176.710 176.117 -0.089 0.000 0.989 126 I CA -1.133 60.073 61.300 -0.158 0.000 1.188 126 I CB 1.358 39.362 38.000 0.008 0.000 1.342 126 I HN 0.028 nan 8.210 nan 0.000 0.457 127 I N 6.159 126.649 120.570 -0.134 0.000 2.372 127 I HA 0.037 4.206 4.170 -0.002 0.000 0.298 127 I C 0.919 177.125 176.117 0.149 0.000 1.137 127 I CA 0.304 61.615 61.300 0.019 0.000 1.314 127 I CB 0.115 38.136 38.000 0.035 0.000 1.444 127 I HN 0.544 nan 8.210 nan 0.000 0.541 128 S N 3.959 119.751 115.700 0.153 0.000 2.589 128 S HA 0.045 4.513 4.470 -0.002 0.000 0.265 128 S C 1.539 176.240 174.600 0.169 0.000 1.342 128 S CA 0.005 58.325 58.200 0.200 0.000 1.005 128 S CB 1.012 64.332 63.200 0.199 0.000 0.909 128 S HN 0.740 nan 8.310 nan 0.000 0.555 129 S N 1.870 117.652 115.700 0.136 0.000 2.387 129 S HA -0.096 4.373 4.470 -0.002 0.000 0.226 129 S C 1.935 176.592 174.600 0.094 0.000 1.026 129 S CA 1.123 59.377 58.200 0.089 0.000 0.972 129 S CB -1.056 62.159 63.200 0.026 0.000 0.814 129 S HN 0.860 nan 8.310 nan 0.000 0.477 130 S N 2.096 117.852 115.700 0.094 0.000 2.442 130 S HA 0.011 4.479 4.470 -0.002 0.000 0.236 130 S C 1.339 175.993 174.600 0.090 0.000 1.007 130 S CA 0.919 59.173 58.200 0.090 0.000 0.965 130 S CB -0.416 62.831 63.200 0.077 0.000 0.773 130 S HN 0.619 nan 8.310 nan 0.000 0.504 131 K N 0.290 120.745 120.400 0.092 0.000 2.399 131 K HA 0.386 4.705 4.320 -0.002 0.000 0.204 131 K C 1.234 177.881 176.600 0.078 0.000 1.023 131 K CA -0.151 56.182 56.287 0.076 0.000 1.127 131 K CB 0.332 32.877 32.500 0.075 0.000 0.856 131 K HN 0.211 nan 8.250 nan 0.000 0.514 132 L N 0.589 121.867 121.223 0.091 0.000 2.068 132 L HA 0.017 4.355 4.340 -0.002 0.000 0.204 132 L C 1.634 178.494 176.870 -0.017 0.000 1.076 132 L CA 1.492 56.393 54.840 0.101 0.000 0.753 132 L CB -0.368 41.772 42.059 0.135 0.000 0.910 132 L HN 0.167 nan 8.230 nan 0.000 0.439 133 L N -0.723 120.424 121.223 -0.127 0.000 2.093 133 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 133 L C 2.650 179.406 176.870 -0.190 0.000 1.085 133 L CA 2.007 56.617 54.840 -0.383 0.000 0.755 133 L CB -0.915 40.836 42.059 -0.513 0.000 0.904 133 L HN 0.512 nan 8.230 nan 0.000 0.435 134 S N -2.031 113.621 115.700 -0.079 0.000 2.383 134 S HA -0.199 4.270 4.470 -0.002 0.000 0.227 134 S C 2.013 176.609 174.600 -0.008 0.000 1.026 134 S CA 1.856 60.035 58.200 -0.035 0.000 0.981 134 S CB -0.449 62.751 63.200 -0.000 0.000 0.818 134 S HN 0.597 nan 8.310 nan 0.000 0.472 135 T N 1.394 115.957 114.554 0.015 0.000 2.857 135 T HA 0.162 4.511 4.350 -0.002 0.000 0.266 135 T C 1.618 176.351 174.700 0.055 0.000 1.048 135 T CA 1.120 63.253 62.100 0.056 0.000 1.139 135 T CB -0.289 68.639 68.868 0.099 0.000 0.874 135 T HN 0.406 nan 8.240 nan 0.000 0.455 136 I N 0.441 121.022 120.570 0.018 0.000 2.142 136 I HA -0.156 4.012 4.170 -0.002 0.000 0.240 136 I C 2.544 178.665 176.117 0.006 0.000 1.078 136 I CA 1.440 62.749 61.300 0.015 0.000 1.343 136 I CB -0.100 37.876 38.000 -0.040 0.000 1.046 136 I HN 0.138 nan 8.210 nan 0.000 0.405 137 K N 0.139 120.522 120.400 -0.029 0.000 2.062 137 K HA -0.050 4.269 4.320 -0.002 0.000 0.205 137 K C 1.358 177.965 176.600 0.011 0.000 1.051 137 K CA 1.101 57.380 56.287 -0.014 0.000 0.941 137 K CB -0.002 32.475 32.500 -0.038 0.000 0.719 137 K HN 0.305 nan 8.250 nan 0.000 0.440 138 N N -0.523 118.187 118.700 0.018 0.000 2.197 138 N HA 0.077 4.816 4.740 -0.002 0.000 0.201 138 N C 0.293 175.833 175.510 0.050 0.000 1.148 138 N CA 0.718 53.786 53.050 0.031 0.000 0.883 138 N CB 1.492 39.995 38.487 0.027 0.000 1.012 138 N HN 0.233 nan 8.380 nan 0.000 0.507 139 G N 1.878 110.714 108.800 0.060 0.000 2.746 139 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.685 139 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.685 139 G C -2.590 172.354 174.900 0.074 0.000 1.350 139 G CA -0.683 44.467 45.100 0.083 0.000 0.837 139 G HN 0.002 nan 8.290 nan 0.000 0.564 140 P HA 0.156 nan 4.420 nan 0.000 0.253 140 P C 1.283 178.514 177.300 -0.114 0.000 1.459 140 P CA 0.892 63.996 63.100 0.006 0.000 0.908 140 P CB -0.059 31.669 31.700 0.045 0.000 1.470 141 T N -0.677 113.856 114.554 -0.035 0.000 2.851 141 T HA -0.075 4.273 4.350 -0.002 0.000 0.262 141 T C 1.540 176.282 174.700 0.070 0.000 1.043 141 T CA 1.102 63.214 62.100 0.020 0.000 1.140 141 T CB -0.371 68.609 68.868 0.186 0.000 0.872 141 T HN 0.092 nan 8.240 nan 0.000 0.446 142 K N 1.504 121.937 120.400 0.056 0.000 2.211 142 K HA 0.067 4.386 4.320 -0.002 0.000 0.204 142 K C 1.959 178.580 176.600 0.035 0.000 1.047 142 K CA 0.423 56.742 56.287 0.052 0.000 0.935 142 K CB -0.997 31.529 32.500 0.043 0.000 0.728 142 K HN 0.196 nan 8.250 nan 0.000 0.452 143 V N -0.023 119.894 119.914 0.004 0.000 3.129 143 V HA -0.019 4.100 4.120 -0.002 0.000 0.259 143 V C 0.400 176.356 176.094 -0.230 0.000 1.116 143 V CA 0.940 63.186 62.300 -0.090 0.000 1.127 143 V CB -0.351 31.412 31.823 -0.100 0.000 0.742 143 V HN 0.186 nan 8.190 nan 0.000 0.474 144 F N -0.165 119.734 119.950 -0.084 0.000 2.750 144 F HA 0.396 4.922 4.527 -0.002 0.000 0.297 144 F C 0.570 176.397 175.800 0.045 0.000 1.138 144 F CA -0.320 57.677 58.000 -0.005 0.000 1.346 144 F CB 0.434 39.409 39.000 -0.042 0.000 0.965 144 F HN 0.079 nan 8.300 nan 0.000 0.514 145 E N 1.114 121.396 120.200 0.137 0.000 2.222 145 E HA 0.377 4.725 4.350 -0.002 0.000 0.267 145 E C -2.264 174.381 176.600 0.075 0.000 0.884 145 E CA -2.511 53.953 56.400 0.107 0.000 0.764 145 E CB 0.782 30.534 29.700 0.087 0.000 1.169 145 E HN -0.080 nan 8.360 nan 0.000 0.413 146 P HA 0.158 nan 4.420 nan 0.000 0.268 146 P C -1.020 176.309 177.300 0.048 0.000 1.208 146 P CA -0.232 62.904 63.100 0.061 0.000 0.777 146 P CB 0.488 32.224 31.700 0.060 0.000 0.875 147 A N 3.386 126.231 122.820 0.042 0.000 2.273 147 A HA 0.573 4.892 4.320 -0.002 0.000 0.315 147 A C -1.841 175.760 177.584 0.028 0.000 1.256 147 A CA -1.304 50.753 52.037 0.033 0.000 0.851 147 A CB -0.487 18.530 19.000 0.029 0.000 1.172 147 A HN 0.444 nan 8.150 nan 0.000 0.508 148 P HA -0.133 nan 4.420 nan 0.000 0.274 148 P C 1.269 178.576 177.300 0.011 0.000 1.224 148 P CA -0.212 62.900 63.100 0.019 0.000 0.803 148 P CB 0.408 32.118 31.700 0.017 0.000 0.876 149 I N -0.887 119.690 120.570 0.011 0.000 2.381 149 I HA -0.370 3.799 4.170 -0.002 0.000 0.255 149 I C 1.413 177.505 176.117 -0.042 0.000 1.140 149 I CA 1.899 63.202 61.300 0.004 0.000 1.404 149 I CB -0.209 37.818 38.000 0.045 0.000 1.075 149 I HN 0.461 nan 8.210 nan 0.000 0.433 150 S N -0.477 115.201 115.700 -0.036 0.000 4.155 150 S HA -0.362 4.106 4.470 -0.002 0.000 0.539 150 S C 1.036 175.537 174.600 -0.164 0.000 1.841 150 S CA 2.447 60.605 58.200 -0.070 0.000 4.215 150 S CB -1.263 61.920 63.200 -0.028 0.000 0.531 150 S HN 0.743 nan 8.310 nan 0.000 0.461 151 T N -1.524 112.790 114.554 -0.401 0.000 3.550 151 T HA 0.395 4.744 4.350 -0.002 0.000 0.186 151 T C 0.247 174.369 174.700 -0.964 0.000 0.864 151 T CA 0.366 62.126 62.100 -0.567 0.000 0.981 151 T CB -0.078 68.713 68.868 -0.127 0.000 1.099 151 T HN 0.462 nan 8.240 nan 0.000 0.308 152 N N -0.306 117.712 118.700 -1.136 0.000 2.974 152 N HA -0.119 4.620 4.740 -0.002 0.000 0.191 152 N C 0.417 175.655 175.510 -0.453 0.000 0.960 152 N CA 0.963 53.622 53.050 -0.651 0.000 1.054 152 N CB -1.207 37.125 38.487 -0.258 0.000 1.002 152 N HN 0.573 nan 8.380 nan 0.000 0.549 153 H N -0.547 118.397 119.070 -0.209 0.000 2.390 153 H HA 0.028 4.583 4.556 -0.002 0.000 0.314 153 H C 0.977 176.345 175.328 0.067 0.000 1.053 153 H CA 1.189 57.206 56.048 -0.053 0.000 1.353 153 H CB -0.634 29.094 29.762 -0.057 0.000 1.464 153 H HN 0.370 nan 8.280 nan 0.000 0.571 154 Y N 0.922 121.262 120.300 0.067 0.000 2.781 154 Y HA 0.210 4.759 4.550 -0.002 0.000 0.326 154 Y C -0.465 175.483 175.900 0.081 0.000 1.019 154 Y CA -0.892 57.244 58.100 0.061 0.000 1.372 154 Y CB -0.487 38.002 38.460 0.050 0.000 1.260 154 Y HN -0.111 nan 8.280 nan 0.000 0.546 155 F N 1.251 121.117 119.950 -0.140 0.000 2.505 155 F HA -0.006 4.520 4.527 -0.002 0.000 0.370 155 F C 1.390 176.921 175.800 -0.448 0.000 1.009 155 F CA 1.669 59.523 58.000 -0.243 0.000 1.244 155 F CB 0.611 39.532 39.000 -0.133 0.000 0.925 155 F HN 0.448 nan 8.300 nan 0.000 0.590 156 G N 1.253 109.906 108.800 -0.245 0.000 4.750 156 G HA2 0.494 4.453 3.960 -0.002 0.000 0.266 156 G HA3 0.494 4.453 3.960 -0.002 0.000 0.266 156 G C 0.144 174.961 174.900 -0.138 0.000 1.000 156 G CA 0.231 45.172 45.100 -0.264 0.000 0.776 156 G HN 1.140 nan 8.290 nan 0.000 0.357 157 G N 0.257 108.954 108.800 -0.172 0.000 3.039 157 G HA2 0.643 4.602 3.960 -0.002 0.000 0.202 157 G HA3 0.643 4.602 3.960 -0.002 0.000 0.202 157 G C -1.592 172.942 174.900 -0.609 0.000 1.151 157 G CA -0.077 44.843 45.100 -0.299 0.000 0.836 157 G HN -0.144 nan 8.290 nan 0.000 0.598 158 P HA -0.107 nan 4.420 nan 0.000 0.217 158 P C 1.783 178.861 177.300 -0.370 0.000 1.151 158 P CA 1.646 64.196 63.100 -0.916 0.000 0.849 158 P CB -0.058 31.400 31.700 -0.404 0.000 0.787 159 V N -0.314 119.427 119.914 -0.288 0.000 2.649 159 V HA -0.014 4.105 4.120 -0.002 0.000 0.248 159 V C 2.760 178.575 176.094 -0.466 0.000 1.054 159 V CA 1.498 63.622 62.300 -0.294 0.000 1.073 159 V CB -1.671 30.002 31.823 -0.250 0.000 0.699 159 V HN 0.095 nan 8.190 nan 0.000 0.463 160 A N 0.216 122.761 122.820 -0.457 0.000 1.898 160 A HA -0.192 4.127 4.320 -0.002 0.000 0.216 160 A C 2.084 179.524 177.584 -0.240 0.000 1.181 160 A CA 1.731 53.522 52.037 -0.410 0.000 0.620 160 A CB -0.699 18.173 19.000 -0.214 0.000 0.819 160 A HN 0.493 nan 8.150 nan 0.000 0.442 161 F N 1.471 121.218 119.950 -0.338 0.000 2.126 161 F HA -0.088 4.438 4.527 -0.002 0.000 0.299 161 F C 2.243 177.910 175.800 -0.221 0.000 1.096 161 F CA 1.344 59.197 58.000 -0.245 0.000 1.255 161 F CB -0.800 38.069 39.000 -0.218 0.000 0.997 161 F HN 0.201 nan 8.300 nan 0.000 0.479 162 G N 1.031 109.688 108.800 -0.238 0.000 2.514 162 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.217 162 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.217 162 G C 1.710 176.404 174.900 -0.342 0.000 1.198 162 G CA 1.541 46.470 45.100 -0.284 0.000 0.780 162 G HN 0.459 nan 8.290 nan 0.000 0.565 163 L N -0.365 120.664 121.223 -0.323 0.000 2.027 163 L HA 0.054 4.392 4.340 -0.002 0.000 0.206 163 L C 2.868 179.579 176.870 -0.264 0.000 1.074 163 L CA 1.314 55.987 54.840 -0.277 0.000 0.745 163 L CB -0.585 41.298 42.059 -0.293 0.000 0.898 163 L HN 0.137 nan 8.230 nan 0.000 0.433 164 R N -0.350 119.980 120.500 -0.284 0.000 2.139 164 R HA -0.189 4.150 4.340 -0.002 0.000 0.243 164 R C 1.969 178.086 176.300 -0.306 0.000 1.145 164 R CA 1.961 57.912 56.100 -0.249 0.000 0.976 164 R CB -0.240 29.930 30.300 -0.216 0.000 0.866 164 R HN 0.444 nan 8.270 nan 0.000 0.449 165 C N -0.599 118.427 119.300 -0.457 0.000 2.935 165 C HA 0.103 4.562 4.460 -0.002 0.000 0.308 165 C C 1.967 176.800 174.990 -0.262 0.000 1.263 165 C CA 0.034 58.749 59.018 -0.505 0.000 1.738 165 C CB 0.317 27.430 27.740 -1.046 0.000 2.237 165 C HN 0.653 nan 8.230 nan 0.000 0.600 166 E N 1.622 121.683 120.200 -0.232 0.000 2.401 166 E HA -0.183 4.165 4.350 -0.002 0.000 0.199 166 E C 1.056 177.615 176.600 -0.068 0.000 1.023 166 E CA 1.610 57.934 56.400 -0.126 0.000 0.859 166 E CB -0.274 29.346 29.700 -0.133 0.000 0.780 166 E HN 0.451 nan 8.360 nan 0.000 0.523 167 D N 0.648 121.001 120.400 -0.078 0.000 2.083 167 D HA -0.121 4.517 4.640 -0.002 0.000 0.199 167 D C 1.678 177.968 176.300 -0.015 0.000 0.980 167 D CA 2.443 56.416 54.000 -0.044 0.000 0.851 167 D CB -0.768 40.000 40.800 -0.053 0.000 0.997 167 D HN 0.216 nan 8.370 nan 0.000 0.449 168 T N 0.697 115.251 114.554 0.000 0.000 2.718 168 T HA -0.173 4.176 4.350 -0.002 0.000 0.266 168 T C 2.068 176.806 174.700 0.063 0.000 1.033 168 T CA 1.384 63.516 62.100 0.054 0.000 1.151 168 T CB -0.441 68.505 68.868 0.131 0.000 0.853 168 T HN -0.004 nan 8.240 nan 0.000 0.466 169 V N 0.875 120.836 119.914 0.079 0.000 2.591 169 V HA -0.095 4.023 4.120 -0.002 0.000 0.249 169 V C 2.377 178.442 176.094 -0.047 0.000 1.053 169 V CA 1.301 63.619 62.300 0.029 0.000 1.068 169 V CB -0.472 31.390 31.823 0.066 0.000 0.689 169 V HN 0.481 nan 8.190 nan 0.000 0.462 170 K N 0.506 120.887 120.400 -0.033 0.000 2.002 170 K HA -0.211 4.108 4.320 -0.002 0.000 0.209 170 K C 1.905 178.471 176.600 -0.057 0.000 1.048 170 K CA 2.070 58.331 56.287 -0.044 0.000 0.930 170 K CB -0.409 32.088 32.500 -0.005 0.000 0.714 170 K HN 0.440 nan 8.250 nan 0.000 0.438 171 D N 0.946 121.324 120.400 -0.036 0.000 2.133 171 D HA -0.195 4.444 4.640 -0.002 0.000 0.192 171 D C 1.801 178.063 176.300 -0.062 0.000 1.001 171 D CA 1.331 55.309 54.000 -0.037 0.000 0.844 171 D CB -0.163 40.627 40.800 -0.018 0.000 0.944 171 D HN 0.159 nan 8.370 nan 0.000 0.447 172 I N 0.016 120.540 120.570 -0.077 0.000 2.142 172 I HA -0.234 3.935 4.170 -0.002 0.000 0.240 172 I C 2.281 178.285 176.117 -0.188 0.000 1.078 172 I CA 0.638 61.865 61.300 -0.121 0.000 1.343 172 I CB -0.339 37.583 38.000 -0.131 0.000 1.046 172 I HN -0.035 nan 8.210 nan 0.000 0.405 173 V N 0.665 120.442 119.914 -0.229 0.000 2.233 173 V HA -0.365 3.754 4.120 -0.002 0.000 0.247 173 V C 2.673 178.619 176.094 -0.248 0.000 1.050 173 V CA 2.158 64.252 62.300 -0.343 0.000 1.010 173 V CB -0.737 30.800 31.823 -0.476 0.000 0.637 173 V HN 0.564 nan 8.190 nan 0.000 0.444 174 C N -0.253 118.957 119.300 -0.150 0.000 2.418 174 C HA -0.211 4.248 4.460 -0.002 0.000 0.280 174 C C 2.818 177.768 174.990 -0.066 0.000 1.223 174 C CA 1.744 60.718 59.018 -0.074 0.000 1.736 174 C CB -0.980 26.738 27.740 -0.036 0.000 2.056 174 C HN 0.615 nan 8.230 nan 0.000 0.459 175 K N 0.078 120.439 120.400 -0.065 0.000 2.025 175 K HA -0.067 4.252 4.320 -0.002 0.000 0.207 175 K C 1.859 178.426 176.600 -0.056 0.000 1.049 175 K CA 1.368 57.627 56.287 -0.047 0.000 0.933 175 K CB -0.154 32.323 32.500 -0.037 0.000 0.714 175 K HN 0.490 nan 8.250 nan 0.000 0.438 176 L N 0.184 121.354 121.223 -0.088 0.000 2.189 176 L HA 0.026 4.365 4.340 -0.002 0.000 0.199 176 L C 2.396 179.199 176.870 -0.112 0.000 1.074 176 L CA 0.418 55.205 54.840 -0.089 0.000 0.783 176 L CB -0.276 41.723 42.059 -0.100 0.000 0.955 176 L HN 0.103 nan 8.230 nan 0.000 0.460 177 I N 0.113 120.563 120.570 -0.200 0.000 2.233 177 I HA -0.144 4.025 4.170 -0.002 0.000 0.243 177 I C 0.732 176.800 176.117 -0.082 0.000 1.093 177 I CA 0.387 61.547 61.300 -0.233 0.000 1.380 177 I CB -0.160 37.578 38.000 -0.436 0.000 1.067 177 I HN 0.358 nan 8.210 nan 0.000 0.413 178 C N 1.142 120.403 119.300 -0.065 0.000 2.322 178 C HA 0.605 5.064 4.460 -0.002 0.000 0.324 178 C C 1.416 176.400 174.990 -0.010 0.000 1.284 178 C CA -1.268 57.748 59.018 -0.003 0.000 1.606 178 C CB 0.111 27.872 27.740 0.035 0.000 2.251 178 C HN 0.552 nan 8.230 nan 0.000 0.502 179 G N 1.897 110.698 108.800 0.003 0.000 3.286 179 G HA2 0.182 4.141 3.960 -0.002 0.000 0.213 179 G HA3 0.182 4.141 3.960 -0.002 0.000 0.213 179 G C 0.104 175.002 174.900 -0.003 0.000 1.274 179 G CA 0.525 45.624 45.100 -0.002 0.000 1.218 179 G HN 0.948 nan 8.290 nan 0.000 0.504 180 D N -1.054 119.342 120.400 -0.006 0.000 2.936 180 D HA 0.420 5.059 4.640 -0.002 0.000 0.238 180 D C 0.657 176.952 176.300 -0.008 0.000 1.248 180 D CA -0.360 53.638 54.000 -0.003 0.000 0.903 180 D CB 1.719 42.522 40.800 0.005 0.000 1.544 180 D HN -0.066 nan 8.370 nan 0.000 0.543 181 A N 2.495 125.308 122.820 -0.011 0.000 2.132 181 A HA 0.064 4.383 4.320 -0.002 0.000 0.213 181 A C 1.099 178.675 177.584 -0.013 0.000 1.154 181 A CA 0.462 52.490 52.037 -0.014 0.000 0.753 181 A CB -0.203 18.787 19.000 -0.016 0.000 0.826 181 A HN 0.584 nan 8.150 nan 0.000 0.469 182 S N 0.542 116.235 115.700 -0.012 0.000 3.455 182 S HA 0.591 5.060 4.470 -0.002 0.000 0.288 182 S C 0.006 174.599 174.600 -0.013 0.000 1.231 182 S CA 0.139 58.330 58.200 -0.016 0.000 1.031 182 S CB -0.522 62.668 63.200 -0.017 0.000 1.570 182 S HN 1.031 nan 8.310 nan 0.000 0.519 183 A N 2.569 125.380 122.820 -0.014 0.000 2.486 183 A HA 0.612 4.931 4.320 -0.002 0.000 0.300 183 A C -0.425 177.141 177.584 -0.030 0.000 1.048 183 A CA -0.928 51.109 52.037 0.000 0.000 0.696 183 A CB 1.013 20.036 19.000 0.038 0.000 1.278 183 A HN 0.543 nan 8.150 nan 0.000 0.405 184 N N 0.599 119.264 118.700 -0.058 0.000 2.452 184 N HA 0.207 4.945 4.740 -0.002 0.000 0.266 184 N C 0.724 176.094 175.510 -0.232 0.000 1.175 184 N CA 0.247 53.171 53.050 -0.210 0.000 0.945 184 N CB 0.689 38.980 38.487 -0.327 0.000 1.063 184 N HN 0.677 nan 8.380 nan 0.000 0.472 185 R N 1.206 121.548 120.500 -0.265 0.000 2.342 185 R HA 0.185 4.524 4.340 -0.002 0.000 0.204 185 R C -0.121 176.084 176.300 -0.159 0.000 0.882 185 R CA -0.038 56.022 56.100 -0.067 0.000 1.041 185 R CB 0.375 30.668 30.300 -0.012 0.000 1.188 185 R HN 0.489 nan 8.270 nan 0.000 0.598 186 Q N 0.936 120.516 119.800 -0.366 0.000 2.294 186 Q HA 0.267 4.606 4.340 -0.002 0.000 0.257 186 Q C -1.089 174.604 176.000 -0.511 0.000 0.955 186 Q CA 0.380 56.029 55.803 -0.256 0.000 0.936 186 Q CB 1.041 29.678 28.738 -0.168 0.000 1.188 186 Q HN 0.025 nan 8.270 nan 0.000 0.420 187 F N -0.113 119.890 119.950 0.090 0.000 2.529 187 F HA 0.480 5.005 4.527 -0.002 0.000 0.320 187 F C 1.043 176.992 175.800 0.248 0.000 1.118 187 F CA -0.824 57.245 58.000 0.116 0.000 0.915 187 F CB 1.719 40.785 39.000 0.110 0.000 1.161 187 F HN 0.560 nan 8.300 nan 0.000 0.445 188 G N 1.274 110.277 108.800 0.339 0.000 2.481 188 G HA2 0.115 4.073 3.960 -0.002 0.000 0.251 188 G HA3 0.115 4.073 3.960 -0.002 0.000 0.251 188 G C -1.370 173.662 174.900 0.220 0.000 1.492 188 G CA -0.185 45.088 45.100 0.289 0.000 1.060 188 G HN 0.454 nan 8.290 nan 0.000 0.553 189 F N 0.450 120.095 119.950 -0.509 0.000 2.391 189 F HA 0.629 5.155 4.527 -0.002 0.000 0.359 189 F C 0.186 175.865 175.800 -0.200 0.000 1.122 189 F CA -0.915 56.803 58.000 -0.471 0.000 1.120 189 F CB 1.202 39.569 39.000 -1.055 0.000 1.142 189 F HN 0.047 nan 8.300 nan 0.000 0.483 190 M N 7.927 127.184 119.600 -0.571 0.000 2.047 190 M HA 0.379 4.857 4.480 -0.002 0.000 0.342 190 M C -0.602 175.395 176.300 -0.506 0.000 1.058 190 M CA -0.221 54.849 55.300 -0.385 0.000 0.991 190 M CB 0.890 33.278 32.600 -0.354 0.000 1.474 190 M HN 0.395 nan 8.290 nan 0.000 0.419 191 I N 1.315 121.678 120.570 -0.346 0.000 2.588 191 I HA 0.039 4.208 4.170 -0.002 0.000 0.283 191 I C 0.880 176.968 176.117 -0.049 0.000 1.119 191 I CA -0.079 61.070 61.300 -0.251 0.000 1.419 191 I CB 1.219 39.158 38.000 -0.101 0.000 1.394 191 I HN 0.586 nan 8.210 nan 0.000 0.562 192 S N 7.383 123.047 115.700 -0.060 0.000 2.481 192 S HA 0.163 4.631 4.470 -0.002 0.000 0.282 192 S C -1.564 173.000 174.600 -0.061 0.000 1.243 192 S CA -1.202 56.990 58.200 -0.014 0.000 1.078 192 S CB 0.678 63.903 63.200 0.041 0.000 0.916 192 S HN 0.351 nan 8.310 nan 0.000 0.495 193 P HA -0.018 nan 4.420 nan 0.000 0.218 193 P C 1.403 178.709 177.300 0.010 0.000 1.152 193 P CA 0.984 64.082 63.100 -0.004 0.000 0.826 193 P CB -0.174 31.445 31.700 -0.135 0.000 0.790 194 T N -3.805 110.741 114.554 -0.013 0.000 3.118 194 T HA -0.030 4.319 4.350 -0.002 0.000 0.260 194 T C 0.758 175.427 174.700 -0.051 0.000 1.139 194 T CA 1.221 63.316 62.100 -0.008 0.000 1.085 194 T CB -0.752 68.135 68.868 0.031 0.000 0.934 194 T HN 0.213 nan 8.240 nan 0.000 0.518 195 D N -1.031 119.312 120.400 -0.096 0.000 2.218 195 D HA 0.284 4.923 4.640 -0.002 0.000 0.307 195 D C 1.645 177.763 176.300 -0.304 0.000 1.086 195 D CA 0.280 54.194 54.000 -0.143 0.000 0.886 195 D CB -0.725 40.053 40.800 -0.037 0.000 1.645 195 D HN 0.310 nan 8.370 nan 0.000 0.523 196 G N 0.786 109.378 108.800 -0.348 0.000 2.175 196 G HA2 -0.329 3.629 3.960 -0.002 0.000 0.265 196 G HA3 -0.329 3.629 3.960 -0.002 0.000 0.265 196 G C 0.838 175.389 174.900 -0.583 0.000 0.979 196 G CA 0.996 45.804 45.100 -0.488 0.000 0.663 196 G HN 0.454 nan 8.290 nan 0.000 0.533 197 I N -1.434 118.745 120.570 -0.652 0.000 2.947 197 I HA 0.309 4.478 4.170 -0.002 0.000 0.263 197 I C 1.030 176.653 176.117 -0.823 0.000 1.130 197 I CA 0.091 60.776 61.300 -1.025 0.000 1.448 197 I CB -0.019 37.153 38.000 -1.380 0.000 1.222 197 I HN 0.054 nan 8.210 nan 0.000 0.453 198 F N 1.000 120.779 119.950 -0.286 0.000 2.378 198 F HA 0.614 5.139 4.527 -0.002 0.000 0.325 198 F C 0.763 176.446 175.800 -0.194 0.000 1.097 198 F CA -0.685 57.204 58.000 -0.185 0.000 1.079 198 F CB 0.883 39.800 39.000 -0.138 0.000 1.240 198 F HN -0.176 nan 8.300 nan 0.000 0.519 199 G N 0.036 108.869 108.800 0.054 0.000 2.660 199 G HA2 0.649 4.608 3.960 -0.002 0.000 0.294 199 G HA3 0.649 4.608 3.960 -0.002 0.000 0.294 199 G C -2.179 172.644 174.900 -0.129 0.000 1.369 199 G CA -0.825 44.145 45.100 -0.217 0.000 0.912 199 G HN 0.613 nan 8.290 nan 0.000 0.479 200 V N -0.313 119.421 119.914 -0.300 0.000 3.048 200 V HA 0.769 4.888 4.120 -0.002 0.000 0.303 200 V C -0.778 175.278 176.094 -0.064 0.000 1.214 200 V CA -0.702 61.526 62.300 -0.120 0.000 0.984 200 V CB 2.453 34.176 31.823 -0.167 0.000 1.054 200 V HN 0.962 nan 8.190 nan 0.000 0.430 201 S N 4.978 120.743 115.700 0.109 0.000 2.605 201 S HA 0.681 5.149 4.470 -0.002 0.000 0.308 201 S C -0.894 173.723 174.600 0.029 0.000 1.113 201 S CA -0.561 57.763 58.200 0.207 0.000 1.049 201 S CB 0.779 64.268 63.200 0.483 0.000 1.001 201 S HN 0.585 nan 8.310 nan 0.000 0.480 202 L N 4.009 125.161 121.223 -0.119 0.000 2.397 202 L HA 0.303 4.642 4.340 -0.002 0.000 0.271 202 L C 1.534 178.306 176.870 -0.162 0.000 1.148 202 L CA -0.421 54.211 54.840 -0.347 0.000 0.825 202 L CB 1.036 42.510 42.059 -0.975 0.000 1.117 202 L HN 0.673 nan 8.230 nan 0.000 0.456 203 S N 1.846 117.473 115.700 -0.122 0.000 2.331 203 S HA 0.054 4.523 4.470 -0.002 0.000 0.208 203 S C 0.111 174.772 174.600 0.101 0.000 1.032 203 S CA 0.778 58.977 58.200 -0.000 0.000 0.991 203 S CB 0.074 63.262 63.200 -0.019 0.000 0.980 203 S HN 0.424 nan 8.310 nan 0.000 0.433 204 L N -0.353 120.910 121.223 0.067 0.000 2.350 204 L HA 0.710 5.048 4.340 -0.002 0.000 0.260 204 L C -1.532 175.408 176.870 0.117 0.000 1.015 204 L CA -0.521 54.459 54.840 0.233 0.000 0.821 204 L CB 2.086 44.281 42.059 0.227 0.000 1.370 204 L HN 0.398 nan 8.230 nan 0.000 0.416 205 C N 3.340 122.804 119.300 0.275 0.000 2.871 205 C HA 0.770 5.229 4.460 -0.002 0.000 0.378 205 C C -1.165 173.994 174.990 0.282 0.000 1.052 205 C CA -0.466 58.669 59.018 0.194 0.000 1.250 205 C CB 0.601 28.397 27.740 0.094 0.000 1.689 205 C HN 0.694 nan 8.230 nan 0.000 0.506 206 V N 6.656 126.697 119.914 0.212 0.000 2.834 206 V HA 0.627 4.745 4.120 -0.002 0.000 0.313 206 V C 0.139 176.307 176.094 0.124 0.000 1.060 206 V CA -0.242 62.167 62.300 0.182 0.000 0.989 206 V CB 1.727 33.686 31.823 0.226 0.000 1.041 206 V HN 0.990 nan 8.190 nan 0.000 0.459 207 N N 0.583 119.337 118.700 0.090 0.000 2.783 207 N HA -0.131 4.608 4.740 -0.002 0.000 0.247 207 N C -0.671 174.870 175.510 0.051 0.000 1.089 207 N CA 0.458 53.544 53.050 0.061 0.000 0.690 207 N CB -1.164 37.358 38.487 0.058 0.000 0.991 207 N HN 0.382 nan 8.380 nan 0.000 0.552 208 V N 0.053 119.982 119.914 0.025 0.000 2.532 208 V HA 0.402 4.520 4.120 -0.002 0.000 0.295 208 V C 0.793 176.838 176.094 -0.080 0.000 1.041 208 V CA -0.459 61.804 62.300 -0.062 0.000 0.926 208 V CB 2.437 34.178 31.823 -0.137 0.000 0.992 208 V HN 0.137 nan 8.190 nan 0.000 0.457 209 E N 1.101 121.240 120.200 -0.103 0.000 2.334 209 E HA 0.683 5.032 4.350 -0.002 0.000 0.256 209 E C -0.885 175.654 176.600 -0.100 0.000 0.958 209 E CA -0.661 55.692 56.400 -0.078 0.000 0.821 209 E CB 1.964 31.637 29.700 -0.046 0.000 1.269 209 E HN 0.714 nan 8.360 nan 0.000 0.413 210 S N 0.450 116.108 115.700 -0.070 0.000 2.704 210 S HA 0.412 4.880 4.470 -0.002 0.000 0.305 210 S C -0.708 173.867 174.600 -0.041 0.000 1.107 210 S CA -0.949 57.216 58.200 -0.059 0.000 0.993 210 S CB 1.207 64.373 63.200 -0.057 0.000 1.110 210 S HN 0.353 nan 8.310 nan 0.000 0.534 211 Q N 0.806 120.591 119.800 -0.026 0.000 3.180 211 Q HA 0.314 4.653 4.340 -0.002 0.000 0.317 211 Q C 0.788 176.741 176.000 -0.078 0.000 0.824 211 Q CA 0.055 55.817 55.803 -0.069 0.000 0.926 211 Q CB 0.618 29.289 28.738 -0.111 0.000 1.487 211 Q HN 1.063 nan 8.270 nan 0.000 0.389 212 G N 2.660 111.428 108.800 -0.054 0.000 2.698 212 G HA2 -0.434 3.525 3.960 -0.002 0.000 0.337 212 G HA3 -0.434 3.525 3.960 -0.002 0.000 0.337 212 G C 0.624 175.527 174.900 0.005 0.000 1.196 212 G CA 1.042 46.121 45.100 -0.036 0.000 0.965 212 G HN 0.467 nan 8.290 nan 0.000 0.550 213 D N 0.762 121.190 120.400 0.047 0.000 2.264 213 D HA 0.155 4.794 4.640 -0.002 0.000 0.208 213 D C 1.115 177.552 176.300 0.229 0.000 0.966 213 D CA 0.681 54.764 54.000 0.139 0.000 0.864 213 D CB -0.100 40.818 40.800 0.196 0.000 0.933 213 D HN 0.161 nan 8.370 nan 0.000 0.499 214 F N 0.241 120.103 119.950 -0.147 0.000 2.370 214 F HA 0.396 4.921 4.527 -0.002 0.000 0.324 214 F C 0.770 176.471 175.800 -0.164 0.000 1.116 214 F CA -1.423 56.478 58.000 -0.164 0.000 1.123 214 F CB 0.689 39.572 39.000 -0.194 0.000 1.238 214 F HN -0.317 nan 8.300 nan 0.000 0.536 215 I N 3.663 124.187 120.570 -0.077 0.000 2.382 215 I HA 0.208 4.377 4.170 -0.002 0.000 0.285 215 I C -0.995 174.955 176.117 -0.279 0.000 1.007 215 I CA -0.776 60.384 61.300 -0.233 0.000 1.142 215 I CB 1.454 39.218 38.000 -0.393 0.000 1.289 215 I HN 0.247 nan 8.210 nan 0.000 0.453 216 L N 7.834 128.947 121.223 -0.183 0.000 2.295 216 L HA 0.421 4.759 4.340 -0.002 0.000 0.288 216 L C -0.758 176.018 176.870 -0.158 0.000 1.079 216 L CA 0.280 55.064 54.840 -0.092 0.000 0.830 216 L CB -0.197 41.851 42.059 -0.019 0.000 1.200 216 L HN 0.236 nan 8.230 nan 0.000 0.438 217 F N 3.749 123.716 119.950 0.027 0.000 2.541 217 F HA 0.223 4.748 4.527 -0.002 0.000 0.378 217 F C 1.492 177.290 175.800 -0.002 0.000 1.068 217 F CA 0.325 58.326 58.000 0.002 0.000 1.199 217 F CB 0.494 39.476 39.000 -0.030 0.000 1.091 217 F HN 0.642 nan 8.300 nan 0.000 0.555 218 T N -1.293 113.346 114.554 0.142 0.000 2.814 218 T HA 0.176 4.524 4.350 -0.002 0.000 0.284 218 T C 0.657 175.398 174.700 0.068 0.000 0.998 218 T CA -0.515 61.633 62.100 0.079 0.000 0.935 218 T CB 1.056 69.950 68.868 0.043 0.000 1.167 218 T HN 0.578 nan 8.240 nan 0.000 0.545 219 D N -1.455 118.964 120.400 0.031 0.000 2.342 219 D HA 0.093 4.732 4.640 -0.002 0.000 0.221 219 D C 0.990 177.295 176.300 0.007 0.000 1.101 219 D CA -0.213 53.791 54.000 0.007 0.000 0.837 219 D CB -0.232 40.563 40.800 -0.008 0.000 0.938 219 D HN 0.560 nan 8.370 nan 0.000 0.508 220 R N 0.174 120.686 120.500 0.021 0.000 2.633 220 R HA 0.272 4.611 4.340 -0.002 0.000 0.348 220 R C -0.230 176.087 176.300 0.029 0.000 1.100 220 R CA -0.331 55.782 56.100 0.021 0.000 1.068 220 R CB 0.551 30.866 30.300 0.025 0.000 1.351 220 R HN -0.059 nan 8.270 nan 0.000 0.575 221 S N 0.608 116.327 115.700 0.032 0.000 2.549 221 S HA 0.091 4.560 4.470 -0.002 0.000 0.283 221 S C -0.097 174.484 174.600 -0.031 0.000 1.320 221 S CA -0.058 58.166 58.200 0.040 0.000 1.058 221 S CB 0.808 64.055 63.200 0.080 0.000 0.882 221 S HN 0.313 nan 8.310 nan 0.000 0.498 222 C N 4.635 123.901 119.300 -0.056 0.000 2.346 222 C HA 0.504 4.962 4.460 -0.002 0.000 0.326 222 C C 0.202 174.977 174.990 -0.358 0.000 1.224 222 C CA -0.825 58.055 59.018 -0.230 0.000 1.408 222 C CB -0.499 27.098 27.740 -0.238 0.000 2.089 222 C HN 0.788 nan 8.230 nan 0.000 0.456 223 I N 3.399 123.728 120.570 -0.401 0.000 2.472 223 I HA 0.296 4.465 4.170 -0.002 0.000 0.290 223 I C -0.754 175.035 176.117 -0.546 0.000 1.016 223 I CA -0.053 61.038 61.300 -0.348 0.000 1.348 223 I CB 0.757 38.610 38.000 -0.246 0.000 1.417 223 I HN 0.596 nan 8.210 nan 0.000 0.521 224 Y N 3.953 124.221 120.300 -0.055 0.000 2.488 224 Y HA 0.248 4.797 4.550 -0.002 0.000 0.330 224 Y C -0.040 175.817 175.900 -0.071 0.000 1.013 224 Y CA -0.974 57.100 58.100 -0.043 0.000 1.304 224 Y CB 1.055 39.502 38.460 -0.022 0.000 1.098 224 Y HN 0.415 nan 8.280 nan 0.000 0.498 225 E N 3.829 124.049 120.200 0.034 0.000 2.351 225 E HA 0.209 4.557 4.350 -0.002 0.000 0.266 225 E C -0.634 175.943 176.600 -0.039 0.000 1.031 225 E CA 0.176 56.541 56.400 -0.058 0.000 0.911 225 E CB 0.321 29.936 29.700 -0.142 0.000 0.986 225 E HN 0.554 nan 8.360 nan 0.000 0.446 226 I N 4.202 124.738 120.570 -0.057 0.000 2.353 226 I HA 0.253 4.422 4.170 -0.002 0.000 0.293 226 I C 0.088 176.155 176.117 -0.083 0.000 0.992 226 I CA -0.674 60.599 61.300 -0.045 0.000 1.268 226 I CB 0.939 38.924 38.000 -0.025 0.000 1.387 226 I HN 0.119 nan 8.210 nan 0.000 0.478 227 K N 5.145 125.529 120.400 -0.026 0.000 2.471 227 K HA 0.487 4.805 4.320 -0.002 0.000 0.252 227 K C -1.600 175.067 176.600 0.111 0.000 0.938 227 K CA -0.266 56.043 56.287 0.035 0.000 0.796 227 K CB 1.884 34.440 32.500 0.093 0.000 1.161 227 K HN 0.512 nan 8.250 nan 0.000 0.425 228 C N 3.104 122.500 119.300 0.161 0.000 2.273 228 C HA 0.427 4.886 4.460 -0.002 0.000 0.328 228 C C -0.218 175.096 174.990 0.539 0.000 1.275 228 C CA -1.162 58.047 59.018 0.318 0.000 1.704 228 C CB -0.047 27.758 27.740 0.109 0.000 2.326 228 C HN 0.577 nan 8.230 nan 0.000 0.517 229 R N 2.743 123.533 120.500 0.483 0.000 2.308 229 R HA 0.116 4.455 4.340 -0.002 0.000 0.325 229 R C 0.442 177.061 176.300 0.530 0.000 1.161 229 R CA -0.612 55.784 56.100 0.493 0.000 1.022 229 R CB -0.458 30.113 30.300 0.452 0.000 1.091 229 R HN 0.853 nan 8.270 nan 0.000 0.497 230 F N 4.129 124.239 119.950 0.267 0.000 2.234 230 F HA -0.150 4.376 4.527 -0.002 0.000 0.299 230 F C 1.800 177.561 175.800 -0.066 0.000 1.087 230 F CA 1.445 59.352 58.000 -0.155 0.000 1.340 230 F CB 0.255 39.175 39.000 -0.133 0.000 1.031 230 F HN 0.388 nan 8.300 nan 0.000 0.500 231 K N -1.260 119.133 120.400 -0.011 0.000 2.442 231 K HA -0.197 4.121 4.320 -0.002 0.000 0.198 231 K C 0.714 177.121 176.600 -0.321 0.000 1.044 231 K CA 1.504 57.665 56.287 -0.210 0.000 0.948 231 K CB -0.803 31.616 32.500 -0.135 0.000 0.762 231 K HN 0.401 nan 8.250 nan 0.000 0.472 232 Y N 0.898 121.209 120.300 0.018 0.000 2.571 232 Y HA 0.208 4.757 4.550 -0.002 0.000 0.275 232 Y C 0.228 176.269 175.900 0.234 0.000 1.179 232 Y CA -1.069 57.120 58.100 0.148 0.000 1.242 232 Y CB 0.596 39.327 38.460 0.451 0.000 1.126 232 Y HN 0.031 nan 8.280 nan 0.000 0.524 233 L N 1.550 122.794 121.223 0.036 0.000 2.395 233 L HA 0.378 4.717 4.340 -0.002 0.000 0.269 233 L C -0.432 176.508 176.870 0.117 0.000 1.133 233 L CA -0.642 54.177 54.840 -0.035 0.000 0.812 233 L CB -0.106 41.659 42.059 -0.490 0.000 1.125 233 L HN 0.165 nan 8.230 nan 0.000 0.452 234 F N 0.231 120.170 119.950 -0.019 0.000 2.807 234 F HA 0.686 5.211 4.527 -0.002 0.000 0.316 234 F C -1.112 174.713 175.800 0.041 0.000 1.162 234 F CA -1.025 56.983 58.000 0.014 0.000 0.910 234 F CB 0.672 39.714 39.000 0.069 0.000 1.314 234 F HN 0.299 nan 8.300 nan 0.000 0.454 235 S N 0.872 116.686 115.700 0.190 0.000 2.503 235 S HA 0.415 4.884 4.470 -0.002 0.000 0.301 235 S C -0.697 173.992 174.600 0.147 0.000 1.087 235 S CA -1.105 57.119 58.200 0.041 0.000 1.042 235 S CB 1.579 64.791 63.200 0.021 0.000 1.043 235 S HN 0.505 nan 8.310 nan 0.000 0.489 236 K N 3.094 123.494 120.400 0.000 0.000 2.146 236 K HA 0.108 4.426 4.320 -0.002 0.000 0.220 236 K C -0.067 176.272 176.600 -0.436 0.000 1.227 236 K CA 0.102 56.251 56.287 -0.229 0.000 1.185 236 K CB -0.629 31.882 32.500 0.019 0.000 1.333 236 K HN 0.688 nan 8.250 nan 0.000 0.242 237 S N 0.618 115.986 115.700 -0.553 0.000 2.626 237 S HA 0.085 4.553 4.470 -0.002 0.000 0.275 237 S C -0.486 173.986 174.600 -0.213 0.000 1.175 237 S CA -1.053 56.970 58.200 -0.294 0.000 0.982 237 S CB 1.028 64.179 63.200 -0.082 0.000 1.093 237 S HN 0.515 nan 8.310 nan 0.000 0.472 238 E N 2.956 123.023 120.200 -0.221 0.000 2.641 238 E HA -0.008 4.341 4.350 -0.002 0.000 0.272 238 E C -0.322 176.184 176.600 -0.156 0.000 0.990 238 E CA 0.286 56.531 56.400 -0.259 0.000 0.971 238 E CB -0.147 29.281 29.700 -0.453 0.000 0.967 238 E HN 0.878 nan 8.360 nan 0.000 0.464 239 F N -1.070 118.905 119.950 0.041 0.000 2.466 239 F HA -0.263 4.263 4.527 -0.002 0.000 0.630 239 F C 0.672 176.503 175.800 0.052 0.000 0.498 239 F CA 1.517 59.539 58.000 0.037 0.000 1.125 239 F CB -1.924 37.086 39.000 0.018 0.000 1.909 239 F HN 0.758 nan 8.300 nan 0.000 0.260 240 D N 2.575 123.111 120.400 0.227 0.000 2.443 240 D HA 0.217 4.856 4.640 -0.002 0.000 0.239 240 D C -1.548 174.866 176.300 0.190 0.000 1.136 240 D CA -0.876 53.245 54.000 0.202 0.000 0.879 240 D CB 1.129 42.067 40.800 0.230 0.000 1.195 240 D HN -0.055 nan 8.370 nan 0.000 0.443 241 P HA 0.067 nan 4.420 nan 0.000 0.224 241 P C 0.874 178.178 177.300 0.006 0.000 1.157 241 P CA 0.711 63.847 63.100 0.060 0.000 0.799 241 P CB 0.255 31.964 31.700 0.015 0.000 0.809 242 I N -2.749 117.806 120.570 -0.025 0.000 2.585 242 I HA -0.133 4.035 4.170 -0.002 0.000 0.254 242 I C 2.286 178.284 176.117 -0.197 0.000 1.129 242 I CA 0.431 61.615 61.300 -0.193 0.000 1.455 242 I CB -0.573 37.214 38.000 -0.356 0.000 1.111 242 I HN -0.163 nan 8.210 nan 0.000 0.433 243 Y N 2.985 123.189 120.300 -0.160 0.000 2.096 243 Y HA -0.284 4.264 4.550 -0.002 0.000 0.278 243 Y C -0.675 175.286 175.900 0.102 0.000 1.192 243 Y CA 2.344 60.447 58.100 0.004 0.000 1.143 243 Y CB -1.740 36.843 38.460 0.206 0.000 0.963 243 Y HN 0.127 nan 8.280 nan 0.000 0.505 244 P HA -0.194 nan 4.420 nan 0.000 0.214 244 P C 1.994 179.223 177.300 -0.119 0.000 1.163 244 P CA 2.901 65.951 63.100 -0.082 0.000 0.883 244 P CB -0.391 31.318 31.700 0.016 0.000 0.788 245 S N -1.916 113.748 115.700 -0.061 0.000 2.440 245 S HA -0.235 4.234 4.470 -0.002 0.000 0.238 245 S C 2.063 176.680 174.600 0.029 0.000 1.010 245 S CA 0.966 59.153 58.200 -0.021 0.000 0.972 245 S CB -1.665 61.531 63.200 -0.007 0.000 0.774 245 S HN 0.147 nan 8.310 nan 0.000 0.501 246 Y N 3.217 123.439 120.300 -0.130 0.000 2.206 246 Y HA -0.013 4.536 4.550 -0.002 0.000 0.292 246 Y C 2.420 178.198 175.900 -0.203 0.000 1.123 246 Y CA 1.732 59.721 58.100 -0.184 0.000 1.142 246 Y CB -0.928 37.332 38.460 -0.334 0.000 1.006 246 Y HN 0.319 nan 8.280 nan 0.000 0.518 247 T N 0.632 114.884 114.554 -0.502 0.000 2.867 247 T HA -0.107 4.242 4.350 -0.002 0.000 0.268 247 T C 2.157 176.698 174.700 -0.266 0.000 1.057 247 T CA 1.083 62.928 62.100 -0.425 0.000 1.136 247 T CB -0.815 67.873 68.868 -0.298 0.000 0.874 247 T HN 0.439 nan 8.240 nan 0.000 0.466 248 A N 1.916 124.607 122.820 -0.214 0.000 1.865 248 A HA -0.033 4.286 4.320 -0.002 0.000 0.217 248 A C 2.255 179.742 177.584 -0.161 0.000 1.191 248 A CA 1.405 53.351 52.037 -0.151 0.000 0.623 248 A CB -1.012 17.922 19.000 -0.109 0.000 0.826 248 A HN 0.375 nan 8.150 nan 0.000 0.444 249 L N -1.213 119.891 121.223 -0.197 0.000 1.990 249 L HA -0.228 4.111 4.340 -0.002 0.000 0.213 249 L C 2.293 179.059 176.870 -0.172 0.000 1.072 249 L CA 2.434 57.161 54.840 -0.189 0.000 0.755 249 L CB -1.097 40.807 42.059 -0.257 0.000 0.889 249 L HN 0.585 nan 8.230 nan 0.000 0.432 250 Y N 0.049 120.054 120.300 -0.492 0.000 2.030 250 Y HA -0.429 4.120 4.550 -0.002 0.000 0.274 250 Y C 2.572 178.330 175.900 -0.236 0.000 1.153 250 Y CA 2.007 59.864 58.100 -0.404 0.000 1.115 250 Y CB 0.024 38.183 38.460 -0.502 0.000 0.969 250 Y HN 0.205 nan 8.280 nan 0.000 0.488 251 K N -0.035 120.258 120.400 -0.179 0.000 2.097 251 K HA -0.106 4.213 4.320 -0.002 0.000 0.205 251 K C 0.559 177.063 176.600 -0.160 0.000 1.050 251 K CA 1.134 57.281 56.287 -0.234 0.000 0.938 251 K CB 0.000 32.388 32.500 -0.187 0.000 0.718 251 K HN 0.127 nan 8.250 nan 0.000 0.442 252 R N 0.766 121.192 120.500 -0.122 0.000 2.564 252 R HA 0.213 4.552 4.340 -0.002 0.000 0.282 252 R C -2.761 173.491 176.300 -0.080 0.000 1.573 252 R CA -1.773 54.270 56.100 -0.095 0.000 1.588 252 R CB 1.347 31.597 30.300 -0.084 0.000 1.154 252 R HN -0.051 nan 8.270 nan 0.000 0.606 253 P HA 0.131 nan 4.420 nan 0.000 0.276 253 P C -0.505 176.759 177.300 -0.061 0.000 1.243 253 P CA -0.358 62.701 63.100 -0.068 0.000 0.768 253 P CB 0.711 32.371 31.700 -0.067 0.000 0.856 254 C N 1.312 120.587 119.300 -0.042 0.000 3.056 254 C HA 0.305 4.763 4.460 -0.002 0.000 0.336 254 C C 1.632 176.637 174.990 0.024 0.000 1.356 254 C CA -0.761 58.240 59.018 -0.029 0.000 1.216 254 C CB 0.556 28.276 27.740 -0.034 0.000 1.391 254 C HN 0.556 nan 8.230 nan 0.000 0.445 255 K N 0.761 121.182 120.400 0.036 0.000 2.000 255 K HA -0.229 4.090 4.320 -0.002 0.000 0.218 255 K C 2.166 178.743 176.600 -0.038 0.000 1.053 255 K CA 2.703 59.036 56.287 0.078 0.000 0.946 255 K CB -0.316 32.222 32.500 0.064 0.000 0.723 255 K HN 0.646 nan 8.250 nan 0.000 0.446 256 R N 0.679 121.124 120.500 -0.091 0.000 2.112 256 R HA -0.142 4.197 4.340 -0.002 0.000 0.242 256 R C 2.572 178.789 176.300 -0.137 0.000 1.137 256 R CA 2.026 58.036 56.100 -0.149 0.000 0.944 256 R CB -1.242 28.992 30.300 -0.110 0.000 0.857 256 R HN 0.363 nan 8.270 nan 0.000 0.435 257 S N -0.925 114.734 115.700 -0.068 0.000 2.368 257 S HA -0.139 4.330 4.470 -0.002 0.000 0.225 257 S C 1.753 176.356 174.600 0.005 0.000 1.030 257 S CA 1.238 59.410 58.200 -0.045 0.000 0.999 257 S CB -0.428 62.749 63.200 -0.039 0.000 0.844 257 S HN 0.409 nan 8.310 nan 0.000 0.459 258 F N 1.728 121.610 119.950 -0.113 0.000 2.259 258 F HA 0.137 4.663 4.527 -0.002 0.000 0.298 258 F C 1.663 177.424 175.800 -0.063 0.000 1.088 258 F CA 0.783 58.752 58.000 -0.052 0.000 1.358 258 F CB -0.357 38.635 39.000 -0.013 0.000 1.040 258 F HN 0.213 nan 8.300 nan 0.000 0.505 259 I N 0.200 120.512 120.570 -0.430 0.000 2.179 259 I HA -0.307 3.861 4.170 -0.002 0.000 0.242 259 I C 2.595 178.447 176.117 -0.442 0.000 1.088 259 I CA 1.255 62.052 61.300 -0.839 0.000 1.357 259 I CB -0.470 36.884 38.000 -1.077 0.000 1.051 259 I HN 0.007 nan 8.210 nan 0.000 0.409 260 R N -0.093 120.242 120.500 -0.276 0.000 2.105 260 R HA -0.208 4.131 4.340 -0.002 0.000 0.239 260 R C 2.306 178.535 176.300 -0.118 0.000 1.135 260 R CA 1.732 57.733 56.100 -0.165 0.000 0.967 260 R CB -0.612 29.618 30.300 -0.116 0.000 0.861 260 R HN 0.329 nan 8.270 nan 0.000 0.442 261 F N 1.417 121.216 119.950 -0.251 0.000 2.039 261 F HA -0.212 4.314 4.527 -0.002 0.000 0.294 261 F C 2.207 177.875 175.800 -0.221 0.000 1.130 261 F CA 1.234 59.093 58.000 -0.235 0.000 1.189 261 F CB -0.239 38.611 39.000 -0.249 0.000 0.983 261 F HN -0.196 nan 8.300 nan 0.000 0.471 262 I N 1.260 121.623 120.570 -0.345 0.000 2.181 262 I HA -0.373 3.796 4.170 -0.002 0.000 0.247 262 I C 1.489 177.589 176.117 -0.029 0.000 1.081 262 I CA 1.558 62.699 61.300 -0.264 0.000 1.340 262 I CB -1.541 36.326 38.000 -0.221 0.000 1.036 262 I HN 0.315 nan 8.210 nan 0.000 0.417 263 N N 0.176 118.820 118.700 -0.094 0.000 2.370 263 N HA -0.010 4.729 4.740 -0.002 0.000 0.198 263 N C 1.596 177.042 175.510 -0.106 0.000 1.156 263 N CA 0.597 53.609 53.050 -0.063 0.000 0.839 263 N CB 0.022 38.467 38.487 -0.069 0.000 0.989 263 N HN 0.394 nan 8.380 nan 0.000 0.468 264 S N -0.405 115.196 115.700 -0.166 0.000 2.593 264 S HA 0.115 4.584 4.470 -0.002 0.000 0.217 264 S C 0.774 175.256 174.600 -0.197 0.000 0.966 264 S CA -0.452 57.637 58.200 -0.185 0.000 0.914 264 S CB -0.429 62.623 63.200 -0.246 0.000 0.776 264 S HN 0.318 nan 8.310 nan 0.000 0.523 265 I N -3.414 117.020 120.570 -0.225 0.000 3.023 265 I HA 0.870 5.039 4.170 -0.002 0.000 0.312 265 I C 1.355 177.366 176.117 -0.177 0.000 1.056 265 I CA -1.059 60.082 61.300 -0.265 0.000 1.033 265 I CB 1.059 38.756 38.000 -0.504 0.000 1.233 265 I HN -0.089 nan 8.210 nan 0.000 0.462 266 A N 1.987 124.715 122.820 -0.153 0.000 1.902 266 A HA 0.054 4.373 4.320 -0.002 0.000 0.217 266 A C 1.486 179.022 177.584 -0.079 0.000 1.181 266 A CA 1.111 53.091 52.037 -0.095 0.000 0.623 266 A CB -0.372 18.580 19.000 -0.079 0.000 0.818 266 A HN 0.730 nan 8.150 nan 0.000 0.443 267 R N 0.230 120.670 120.500 -0.100 0.000 2.396 267 R HA 0.324 4.662 4.340 -0.002 0.000 0.292 267 R C -2.932 173.332 176.300 -0.060 0.000 1.240 267 R CA -1.987 54.075 56.100 -0.063 0.000 1.270 267 R CB 1.036 31.308 30.300 -0.047 0.000 1.108 267 R HN 0.233 nan 8.270 nan 0.000 0.573 268 P HA 0.010 nan 4.420 nan 0.000 0.272 268 P C 0.473 177.819 177.300 0.076 0.000 1.223 268 P CA -0.172 62.964 63.100 0.059 0.000 0.784 268 P CB 1.143 32.884 31.700 0.068 0.000 0.923 269 T N 0.399 115.054 114.554 0.168 0.000 3.067 269 T HA 0.092 4.441 4.350 -0.002 0.000 0.257 269 T C 0.493 175.110 174.700 -0.138 0.000 1.105 269 T CA 0.405 62.527 62.100 0.035 0.000 1.104 269 T CB -0.130 68.827 68.868 0.149 0.000 0.925 269 T HN 0.076 nan 8.240 nan 0.000 0.498 270 V N 1.963 121.816 119.914 -0.101 0.000 2.612 270 V HA 0.555 4.674 4.120 -0.002 0.000 0.301 270 V C -0.272 175.728 176.094 -0.158 0.000 1.046 270 V CA -1.015 61.137 62.300 -0.248 0.000 0.946 270 V CB 1.681 33.216 31.823 -0.481 0.000 1.003 270 V HN 0.380 nan 8.190 nan 0.000 0.459 271 E N 2.445 122.518 120.200 -0.212 0.000 2.246 271 E HA 0.322 4.671 4.350 -0.002 0.000 0.266 271 E C -1.739 174.805 176.600 -0.093 0.000 0.880 271 E CA -0.739 55.602 56.400 -0.099 0.000 0.762 271 E CB 1.644 31.281 29.700 -0.105 0.000 1.180 271 E HN 0.693 nan 8.360 nan 0.000 0.416 272 Y N 5.278 125.546 120.300 -0.054 0.000 2.584 272 Y HA 0.324 4.872 4.550 -0.002 0.000 0.351 272 Y C -1.053 174.844 175.900 -0.006 0.000 1.030 272 Y CA -0.086 58.008 58.100 -0.010 0.000 1.332 272 Y CB 0.766 39.284 38.460 0.097 0.000 1.148 272 Y HN 0.304 nan 8.280 nan 0.000 0.528 273 V N 9.458 129.020 119.914 -0.588 0.000 2.482 273 V HA 0.613 4.731 4.120 -0.002 0.000 0.295 273 V C -2.846 172.924 176.094 -0.540 0.000 1.026 273 V CA -2.622 59.395 62.300 -0.472 0.000 0.856 273 V CB 1.650 33.349 31.823 -0.207 0.000 1.001 273 V HN 0.669 nan 8.190 nan 0.000 0.424 274 P HA 0.219 nan 4.420 nan 0.000 0.275 274 P C -0.643 176.589 177.300 -0.113 0.000 1.227 274 P CA -0.031 62.895 63.100 -0.290 0.000 0.781 274 P CB 0.461 32.100 31.700 -0.101 0.000 0.906 275 D N 2.541 122.908 120.400 -0.055 0.000 2.877 275 D HA -0.046 4.592 4.640 -0.002 0.000 0.220 275 D C 1.453 177.744 176.300 -0.016 0.000 1.089 275 D CA 2.402 56.387 54.000 -0.026 0.000 0.811 275 D CB -0.405 40.385 40.800 -0.016 0.000 1.162 275 D HN 0.724 nan 8.370 nan 0.000 0.513 276 G N 3.604 112.398 108.800 -0.010 0.000 2.176 276 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.253 276 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.253 276 G C 0.426 175.331 174.900 0.009 0.000 0.979 276 G CA 0.186 45.288 45.100 0.002 0.000 0.641 276 G HN 0.635 nan 8.290 nan 0.000 0.530 277 R N -0.185 120.313 120.500 -0.004 0.000 2.486 277 R HA 0.611 4.950 4.340 -0.002 0.000 0.286 277 R C 0.350 176.656 176.300 0.009 0.000 0.999 277 R CA -1.062 55.039 56.100 0.001 0.000 0.993 277 R CB 1.266 31.552 30.300 -0.024 0.000 1.084 277 R HN 0.513 nan 8.270 nan 0.000 0.487 278 L N 4.306 125.552 121.223 0.038 0.000 2.319 278 L HA 0.376 4.715 4.340 -0.002 0.000 0.280 278 L C -2.070 174.798 176.870 -0.003 0.000 1.099 278 L CA -1.244 53.622 54.840 0.043 0.000 0.828 278 L CB 0.960 43.099 42.059 0.134 0.000 1.150 278 L HN 0.374 nan 8.230 nan 0.000 0.442 279 P HA 0.139 nan 4.420 nan 0.000 0.275 279 P C -0.421 176.859 177.300 -0.034 0.000 1.228 279 P CA -0.387 62.678 63.100 -0.058 0.000 0.786 279 P CB 1.194 32.837 31.700 -0.095 0.000 0.927 280 S N 2.184 117.869 115.700 -0.024 0.000 2.536 280 S HA 0.033 4.502 4.470 -0.002 0.000 0.248 280 S C 0.852 175.454 174.600 0.003 0.000 1.287 280 S CA 0.163 58.361 58.200 -0.004 0.000 0.978 280 S CB -0.150 63.051 63.200 0.002 0.000 0.992 280 S HN 0.553 nan 8.310 nan 0.000 0.539 281 E N -0.803 119.410 120.200 0.022 0.000 2.641 281 E HA 0.224 4.573 4.350 -0.002 0.000 0.224 281 E C 1.792 178.447 176.600 0.091 0.000 0.951 281 E CA 0.214 56.648 56.400 0.056 0.000 1.102 281 E CB -0.094 29.628 29.700 0.036 0.000 1.091 281 E HN 0.753 nan 8.360 nan 0.000 0.507 282 G N 2.578 111.406 108.800 0.047 0.000 2.766 282 G HA2 -0.321 3.637 3.960 -0.002 0.000 0.222 282 G HA3 -0.321 3.637 3.960 -0.002 0.000 0.222 282 G C 0.716 175.652 174.900 0.061 0.000 1.225 282 G CA 2.245 47.368 45.100 0.039 0.000 0.784 282 G HN 0.439 nan 8.290 nan 0.000 0.631 283 D N -3.035 117.364 120.400 -0.002 0.000 3.455 283 D HA 0.209 4.848 4.640 -0.002 0.000 0.320 283 D C 0.633 176.771 176.300 -0.271 0.000 1.401 283 D CA -0.146 53.801 54.000 -0.088 0.000 0.982 283 D CB -0.491 40.248 40.800 -0.101 0.000 1.397 283 D HN 0.382 nan 8.370 nan 0.000 0.607 284 Y N -0.443 119.512 120.300 -0.575 0.000 2.485 284 Y HA 0.566 5.114 4.550 -0.002 0.000 0.260 284 Y C -0.101 175.648 175.900 -0.252 0.000 1.173 284 Y CA -0.846 56.943 58.100 -0.519 0.000 1.252 284 Y CB 0.154 38.182 38.460 -0.719 0.000 1.123 284 Y HN -0.005 nan 8.280 nan 0.000 0.524 285 L N 2.515 123.420 121.223 -0.531 0.000 2.329 285 L HA 0.604 4.943 4.340 -0.002 0.000 0.279 285 L C -0.550 176.041 176.870 -0.464 0.000 1.014 285 L CA -0.846 53.733 54.840 -0.435 0.000 0.814 285 L CB 2.085 43.878 42.059 -0.444 0.000 1.257 285 L HN 0.154 nan 8.230 nan 0.000 0.424 286 L N 1.421 122.248 121.223 -0.661 0.000 2.283 286 L HA 0.798 5.137 4.340 -0.002 0.000 0.259 286 L C -0.346 176.003 176.870 -0.868 0.000 1.027 286 L CA -0.637 53.732 54.840 -0.785 0.000 0.828 286 L CB 2.354 43.828 42.059 -0.974 0.000 1.380 286 L HN 0.503 nan 8.230 nan 0.000 0.425 287 T N -1.138 113.085 114.554 -0.550 0.000 3.159 287 T HA 0.242 4.590 4.350 -0.002 0.000 0.343 287 T C -0.411 174.297 174.700 0.013 0.000 1.364 287 T CA -0.371 61.599 62.100 -0.218 0.000 1.102 287 T CB 1.716 70.278 68.868 -0.510 0.000 1.263 287 T HN 0.739 nan 8.240 nan 0.000 0.477 288 Q N 1.560 121.493 119.800 0.220 0.000 2.396 288 Q HA 0.133 4.471 4.340 -0.002 0.000 0.209 288 Q C 0.455 176.678 176.000 0.372 0.000 0.906 288 Q CA -0.231 55.651 55.803 0.132 0.000 0.927 288 Q CB 0.321 29.118 28.738 0.097 0.000 1.069 288 Q HN 0.729 nan 8.270 nan 0.000 0.523 289 D N 1.871 122.472 120.400 0.334 0.000 2.581 289 D HA -0.135 4.503 4.640 -0.002 0.000 0.238 289 D C 0.598 177.179 176.300 0.468 0.000 1.145 289 D CA 0.375 54.593 54.000 0.363 0.000 0.866 289 D CB 0.882 41.912 40.800 0.383 0.000 1.151 289 D HN 0.128 nan 8.370 nan 0.000 0.500 290 E N 3.230 123.611 120.200 0.303 0.000 2.118 290 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 290 E C 1.763 178.346 176.600 -0.028 0.000 0.992 290 E CA 1.030 57.490 56.400 0.100 0.000 0.804 290 E CB -0.198 29.544 29.700 0.071 0.000 0.741 290 E HN 0.688 nan 8.360 nan 0.000 0.458 291 A N -0.388 122.472 122.820 0.068 0.000 2.234 291 A HA -0.161 4.158 4.320 -0.002 0.000 0.216 291 A C 1.193 178.676 177.584 -0.168 0.000 1.167 291 A CA 0.714 52.711 52.037 -0.067 0.000 0.698 291 A CB -0.815 18.132 19.000 -0.087 0.000 0.779 291 A HN 0.297 nan 8.150 nan 0.000 0.475 292 W N -0.800 120.426 121.300 -0.124 0.000 3.102 292 W HA 0.323 4.982 4.660 -0.002 0.000 0.401 292 W C 0.298 176.688 176.519 -0.214 0.000 1.070 292 W CA -0.500 56.794 57.345 -0.085 0.000 1.921 292 W CB 0.360 29.865 29.460 0.075 0.000 1.118 292 W HN 0.249 nan 8.180 nan 0.000 0.647 293 N N 1.668 120.232 118.700 -0.227 0.000 2.518 293 N HA 0.300 5.039 4.740 -0.002 0.000 0.254 293 N C -0.867 174.530 175.510 -0.188 0.000 0.979 293 N CA -0.200 52.593 53.050 -0.428 0.000 0.930 293 N CB 0.529 38.475 38.487 -0.901 0.000 1.152 293 N HN 0.035 nan 8.380 nan 0.000 0.505 294 L N 3.796 124.974 121.223 -0.075 0.000 3.059 294 L HA 0.445 4.784 4.340 -0.002 0.000 0.298 294 L C -0.563 176.300 176.870 -0.012 0.000 1.304 294 L CA -0.682 54.129 54.840 -0.049 0.000 0.855 294 L CB -0.419 41.612 42.059 -0.046 0.000 1.266 294 L HN 0.592 nan 8.230 nan 0.000 0.572 295 K N 0.486 120.889 120.400 0.004 0.000 1.593 295 K HA 0.080 4.399 4.320 -0.002 0.000 0.985 295 K C -1.327 175.303 176.600 0.050 0.000 0.751 295 K CA 0.121 56.421 56.287 0.023 0.000 0.844 295 K CB -0.621 31.888 32.500 0.015 0.000 3.197 295 K HN 0.341 nan 8.250 nan 0.000 0.188 296 D N -0.143 120.289 120.400 0.054 0.000 4.539 296 D HA -0.104 4.534 4.640 -0.002 0.000 0.169 296 D C -1.728 174.614 176.300 0.071 0.000 0.966 296 D CA -0.082 53.951 54.000 0.056 0.000 0.982 296 D CB -0.296 40.534 40.800 0.050 0.000 0.676 296 D HN 0.655 nan 8.370 nan 0.000 0.692 297 V N 0.175 120.127 119.914 0.062 0.000 3.098 297 V HA 0.655 4.773 4.120 -0.002 0.000 0.294 297 V C -1.004 175.117 176.094 0.044 0.000 1.351 297 V CA -0.830 61.504 62.300 0.057 0.000 0.999 297 V CB 2.064 33.913 31.823 0.044 0.000 1.104 297 V HN 0.595 nan 8.190 nan 0.000 0.438 298 R N 2.327 122.850 120.500 0.038 0.000 2.599 298 R HA 0.507 4.846 4.340 -0.002 0.000 0.295 298 R C -0.569 175.747 176.300 0.026 0.000 0.963 298 R CA -0.948 55.169 56.100 0.027 0.000 0.883 298 R CB 2.289 32.596 30.300 0.013 0.000 1.171 298 R HN 0.641 nan 8.270 nan 0.000 0.450 299 K N 1.927 122.345 120.400 0.029 0.000 2.559 299 K HA -0.121 4.198 4.320 -0.002 0.000 0.279 299 K C 0.538 177.158 176.600 0.034 0.000 0.967 299 K CA 0.723 57.029 56.287 0.031 0.000 1.000 299 K CB 0.535 33.059 32.500 0.041 0.000 0.890 299 K HN 0.394 nan 8.250 nan 0.000 0.501 300 R N 2.596 123.109 120.500 0.022 0.000 2.357 300 R HA 0.052 4.390 4.340 -0.002 0.000 0.296 300 R C -0.374 175.948 176.300 0.037 0.000 1.052 300 R CA -0.503 55.611 56.100 0.023 0.000 0.988 300 R CB 0.784 31.089 30.300 0.008 0.000 1.025 300 R HN 0.404 nan 8.270 nan 0.000 0.469 301 K N 7.460 127.905 120.400 0.074 0.000 2.244 301 K HA 0.204 4.523 4.320 -0.002 0.000 0.263 301 K C -1.177 175.475 176.600 0.087 0.000 1.103 301 K CA -0.299 56.088 56.287 0.168 0.000 0.966 301 K CB 0.301 32.910 32.500 0.181 0.000 1.429 301 K HN 0.522 nan 8.250 nan 0.000 0.434 302 L N 1.475 122.693 121.223 -0.008 0.000 2.161 302 L HA 0.347 4.685 4.340 -0.002 0.000 0.248 302 L C 1.821 178.672 176.870 -0.031 0.000 1.088 302 L CA -0.149 54.688 54.840 -0.005 0.000 0.987 302 L CB 0.757 42.808 42.059 -0.014 0.000 1.563 302 L HN 0.795 nan 8.230 nan 0.000 0.472 303 G N 1.349 110.143 108.800 -0.010 0.000 2.900 303 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.255 303 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.255 303 G C -1.574 173.322 174.900 -0.006 0.000 1.105 303 G CA 0.694 45.794 45.100 -0.000 0.000 0.735 303 G HN 0.486 nan 8.290 nan 0.000 0.652 304 P HA 0.091 nan 4.420 nan 0.000 0.169 304 P C 1.102 178.384 177.300 -0.030 0.000 0.959 304 P CA 1.635 64.693 63.100 -0.069 0.000 1.293 304 P CB -0.760 30.852 31.700 -0.147 0.000 1.566 305 G N 2.358 111.196 108.800 0.063 0.000 2.507 305 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.240 305 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.240 305 G C 1.065 176.105 174.900 0.234 0.000 1.119 305 G CA 0.166 45.355 45.100 0.147 0.000 0.664 305 G HN 0.456 nan 8.290 nan 0.000 0.516 306 H N 1.787 120.874 119.070 0.029 0.000 2.568 306 H HA 0.141 4.696 4.556 -0.002 0.000 0.285 306 H C 2.007 177.347 175.328 0.021 0.000 1.048 306 H CA 1.097 57.159 56.048 0.024 0.000 1.197 306 H CB -0.429 29.342 29.762 0.015 0.000 1.343 306 H HN 0.609 nan 8.280 nan 0.000 0.614 307 D N -0.450 120.035 120.400 0.141 0.000 2.133 307 D HA -0.150 4.489 4.640 -0.002 0.000 0.195 307 D C 2.033 178.370 176.300 0.062 0.000 0.997 307 D CA 0.680 54.730 54.000 0.083 0.000 0.840 307 D CB -0.101 40.742 40.800 0.071 0.000 0.947 307 D HN 0.211 nan 8.370 nan 0.000 0.452 308 L N 0.282 121.547 121.223 0.069 0.000 1.976 308 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 308 L C 2.401 179.276 176.870 0.009 0.000 1.071 308 L CA 1.270 56.145 54.840 0.059 0.000 0.746 308 L CB -0.798 41.319 42.059 0.098 0.000 0.890 308 L HN 0.106 nan 8.230 nan 0.000 0.432 309 V N -0.778 119.119 119.914 -0.028 0.000 2.688 309 V HA -0.223 3.896 4.120 -0.002 0.000 0.256 309 V C 2.245 178.290 176.094 -0.081 0.000 1.084 309 V CA 1.822 64.056 62.300 -0.110 0.000 1.103 309 V CB -0.783 30.939 31.823 -0.168 0.000 0.688 309 V HN 0.453 nan 8.190 nan 0.000 0.480 310 A N -0.320 122.489 122.820 -0.019 0.000 1.930 310 A HA -0.072 4.247 4.320 -0.002 0.000 0.215 310 A C 1.851 179.423 177.584 -0.020 0.000 1.176 310 A CA 1.490 53.524 52.037 -0.006 0.000 0.632 310 A CB -0.611 18.407 19.000 0.030 0.000 0.819 310 A HN 0.577 nan 8.150 nan 0.000 0.445 311 D N -0.425 119.968 120.400 -0.012 0.000 2.149 311 D HA -0.028 4.611 4.640 -0.002 0.000 0.201 311 D C 2.235 178.519 176.300 -0.028 0.000 0.972 311 D CA 1.380 55.373 54.000 -0.011 0.000 0.835 311 D CB -0.072 40.734 40.800 0.011 0.000 0.966 311 D HN 0.333 nan 8.370 nan 0.000 0.476 312 S N -0.053 115.617 115.700 -0.050 0.000 2.345 312 S HA -0.012 4.457 4.470 -0.002 0.000 0.219 312 S C 2.071 176.605 174.600 -0.110 0.000 1.031 312 S CA 0.311 58.457 58.200 -0.089 0.000 0.984 312 S CB -0.217 62.822 63.200 -0.269 0.000 0.874 312 S HN 0.224 nan 8.310 nan 0.000 0.451 313 L N 1.132 122.290 121.223 -0.108 0.000 2.013 313 L HA -0.244 4.095 4.340 -0.002 0.000 0.212 313 L C 2.751 179.554 176.870 -0.112 0.000 1.073 313 L CA 1.494 56.305 54.840 -0.049 0.000 0.753 313 L CB -0.753 41.295 42.059 -0.019 0.000 0.890 313 L HN 0.354 nan 8.230 nan 0.000 0.432 314 A N -0.192 122.571 122.820 -0.095 0.000 1.865 314 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 314 A C 2.462 179.969 177.584 -0.130 0.000 1.191 314 A CA 1.862 53.835 52.037 -0.107 0.000 0.623 314 A CB -0.866 18.096 19.000 -0.063 0.000 0.826 314 A HN 0.451 nan 8.150 nan 0.000 0.444 315 A N -0.802 121.963 122.820 -0.093 0.000 2.076 315 A HA -0.178 4.140 4.320 -0.002 0.000 0.220 315 A C 1.910 179.429 177.584 -0.109 0.000 1.160 315 A CA 1.730 53.719 52.037 -0.080 0.000 0.653 315 A CB -0.496 18.479 19.000 -0.041 0.000 0.801 315 A HN 0.614 nan 8.150 nan 0.000 0.455 316 N N -0.874 117.730 118.700 -0.161 0.000 2.250 316 N HA -0.009 4.730 4.740 -0.002 0.000 0.190 316 N C 0.584 175.763 175.510 -0.551 0.000 1.116 316 N CA 0.281 53.223 53.050 -0.181 0.000 0.881 316 N CB 0.262 38.773 38.487 0.039 0.000 1.006 316 N HN 0.692 nan 8.380 nan 0.000 0.491 317 R N -0.219 119.776 120.500 -0.843 0.000 3.541 317 R HA 0.347 4.685 4.340 -0.002 0.000 0.277 317 R C 0.974 176.920 176.300 -0.589 0.000 1.539 317 R CA -0.078 55.187 56.100 -1.391 0.000 1.338 317 R CB -0.130 29.484 30.300 -1.144 0.000 1.343 317 R HN -0.109 nan 8.270 nan 0.000 0.623 318 G N -0.073 108.515 108.800 -0.353 0.000 2.535 318 G HA2 0.054 4.012 3.960 -0.002 0.000 0.191 318 G HA3 0.054 4.012 3.960 -0.002 0.000 0.191 318 G C 0.024 174.873 174.900 -0.086 0.000 1.242 318 G CA -0.207 44.793 45.100 -0.166 0.000 0.797 318 G HN 0.135 nan 8.290 nan 0.000 0.863 319 V N 2.450 122.317 119.914 -0.079 0.000 2.742 319 V HA 0.108 4.227 4.120 -0.002 0.000 0.302 319 V C 0.262 176.389 176.094 0.054 0.000 1.133 319 V CA 1.043 63.349 62.300 0.010 0.000 1.284 319 V CB 0.050 31.913 31.823 0.067 0.000 0.850 319 V HN 0.721 nan 8.190 nan 0.000 0.494 320 E N 4.067 124.303 120.200 0.059 0.000 2.210 320 E HA 0.660 5.009 4.350 -0.002 0.000 0.266 320 E C -0.831 175.815 176.600 0.077 0.000 0.883 320 E CA -0.697 55.746 56.400 0.072 0.000 0.761 320 E CB 1.847 31.578 29.700 0.050 0.000 1.156 320 E HN 0.483 nan 8.360 nan 0.000 0.412 321 S N 2.907 118.658 115.700 0.085 0.000 2.654 321 S HA 0.450 4.918 4.470 -0.002 0.000 0.283 321 S C -0.412 174.207 174.600 0.033 0.000 1.180 321 S CA -0.809 57.442 58.200 0.085 0.000 1.021 321 S CB 0.904 64.167 63.200 0.104 0.000 1.018 321 S HN 0.668 nan 8.310 nan 0.000 0.532 322 M N 2.678 122.301 119.600 0.038 0.000 2.180 322 M HA 0.471 4.950 4.480 -0.002 0.000 0.350 322 M C -1.169 175.040 176.300 -0.152 0.000 1.125 322 M CA -0.874 54.367 55.300 -0.098 0.000 1.031 322 M CB 0.827 33.375 32.600 -0.087 0.000 1.623 322 M HN 0.566 nan 8.290 nan 0.000 0.451 323 L N 6.010 127.042 121.223 -0.319 0.000 2.312 323 L HA 0.495 4.834 4.340 -0.002 0.000 0.281 323 L C -1.839 174.753 176.870 -0.463 0.000 1.070 323 L CA 0.114 54.759 54.840 -0.325 0.000 0.805 323 L CB 0.557 42.304 42.059 -0.520 0.000 1.174 323 L HN 0.623 nan 8.230 nan 0.000 0.434 324 Y N 4.072 124.315 120.300 -0.094 0.000 2.326 324 Y HA 0.507 5.056 4.550 -0.002 0.000 0.331 324 Y C -0.227 175.635 175.900 -0.063 0.000 0.962 324 Y CA -0.761 57.300 58.100 -0.064 0.000 1.167 324 Y CB 1.840 40.273 38.460 -0.046 0.000 1.148 324 Y HN 0.270 nan 8.280 nan 0.000 0.463 325 V N 5.649 125.588 119.914 0.040 0.000 2.383 325 V HA 0.280 4.399 4.120 -0.002 0.000 0.275 325 V C 0.140 176.274 176.094 0.067 0.000 1.036 325 V CA -0.716 61.599 62.300 0.025 0.000 0.889 325 V CB 0.740 32.559 31.823 -0.008 0.000 0.985 325 V HN 0.688 nan 8.190 nan 0.000 0.459 326 M N 3.509 123.132 119.600 0.038 0.000 2.291 326 M HA 0.314 4.793 4.480 -0.002 0.000 0.324 326 M C 0.636 176.954 176.300 0.029 0.000 1.148 326 M CA -0.217 55.102 55.300 0.032 0.000 1.104 326 M CB 1.020 33.617 32.600 -0.005 0.000 1.483 326 M HN 0.778 nan 8.290 nan 0.000 0.467 327 T N -1.555 113.044 114.554 0.075 0.000 2.913 327 T HA 0.161 4.510 4.350 -0.002 0.000 0.297 327 T C -0.194 174.535 174.700 0.048 0.000 1.029 327 T CA -0.762 61.420 62.100 0.136 0.000 1.104 327 T CB 0.604 69.557 68.868 0.142 0.000 0.964 327 T HN 0.537 nan 8.240 nan 0.000 0.532 328 D N 3.836 124.285 120.400 0.082 0.000 2.365 328 D HA 0.257 4.895 4.640 -0.002 0.000 0.237 328 D C -1.051 175.309 176.300 0.101 0.000 1.190 328 D CA -2.523 51.500 54.000 0.038 0.000 0.867 328 D CB 1.202 42.031 40.800 0.048 0.000 1.050 328 D HN 0.241 nan 8.370 nan 0.000 0.491 329 P HA -0.219 nan 4.420 nan 0.000 0.218 329 P C 1.195 178.540 177.300 0.074 0.000 1.152 329 P CA 1.053 64.193 63.100 0.066 0.000 0.857 329 P CB 0.311 32.044 31.700 0.054 0.000 0.787 330 S N 0.123 115.874 115.700 0.085 0.000 2.348 330 S HA -0.143 4.326 4.470 -0.002 0.000 0.221 330 S C 1.732 176.390 174.600 0.096 0.000 1.033 330 S CA 1.161 59.413 58.200 0.086 0.000 1.010 330 S CB -0.815 62.441 63.200 0.094 0.000 0.891 330 S HN 0.367 nan 8.310 nan 0.000 0.442 331 E N 0.960 121.238 120.200 0.130 0.000 2.526 331 E HA 0.069 4.418 4.350 -0.002 0.000 0.198 331 E C 0.102 176.762 176.600 0.101 0.000 1.091 331 E CA 0.141 56.618 56.400 0.128 0.000 0.880 331 E CB 0.038 29.849 29.700 0.185 0.000 0.873 331 E HN 0.298 nan 8.360 nan 0.000 0.527 332 N N -0.412 118.341 118.700 0.089 0.000 2.471 332 N HA 0.106 4.845 4.740 -0.002 0.000 0.270 332 N C -0.798 174.746 175.510 0.056 0.000 1.490 332 N CA 0.415 53.509 53.050 0.074 0.000 0.850 332 N CB 1.470 40.011 38.487 0.090 0.000 1.411 332 N HN 0.009 nan 8.380 nan 0.000 0.488 333 A N 0.538 123.388 122.820 0.050 0.000 2.596 333 A HA -0.163 4.156 4.320 -0.002 0.000 0.300 333 A C 1.347 178.954 177.584 0.039 0.000 1.495 333 A CA 1.494 53.555 52.037 0.040 0.000 0.769 333 A CB -2.005 17.015 19.000 0.032 0.000 1.047 333 A HN 0.909 nan 8.150 nan 0.000 0.436 334 G N -1.986 106.840 108.800 0.045 0.000 2.160 334 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.251 334 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.251 334 G C 0.072 174.996 174.900 0.040 0.000 1.008 334 G CA 0.788 45.913 45.100 0.041 0.000 0.724 334 G HN 1.171 nan 8.290 nan 0.000 0.514 335 R N -0.378 120.149 120.500 0.045 0.000 2.229 335 R HA 0.569 4.907 4.340 -0.002 0.000 0.328 335 R C 0.256 176.584 176.300 0.047 0.000 1.009 335 R CA -0.602 55.523 56.100 0.042 0.000 0.864 335 R CB 0.694 31.019 30.300 0.041 0.000 1.085 335 R HN 0.282 nan 8.270 nan 0.000 0.453 336 I N 3.188 123.780 120.570 0.037 0.000 2.347 336 I HA 0.306 4.475 4.170 -0.002 0.000 0.283 336 I C 0.637 176.770 176.117 0.026 0.000 1.058 336 I CA -0.261 61.058 61.300 0.032 0.000 1.202 336 I CB 1.490 39.504 38.000 0.024 0.000 1.386 336 I HN 0.619 nan 8.210 nan 0.000 0.475 337 G N 5.469 114.291 108.800 0.038 0.000 2.568 337 G HA2 0.678 4.637 3.960 -0.002 0.000 0.313 337 G HA3 0.678 4.637 3.960 -0.002 0.000 0.313 337 G C -0.385 174.544 174.900 0.049 0.000 1.227 337 G CA -0.874 44.247 45.100 0.035 0.000 0.979 337 G HN 0.408 nan 8.290 nan 0.000 0.486 338 I N 1.241 121.843 120.570 0.053 0.000 2.574 338 I HA -0.012 4.156 4.170 -0.002 0.000 0.291 338 I C 1.797 177.966 176.117 0.087 0.000 1.131 338 I CA 0.082 61.439 61.300 0.094 0.000 1.352 338 I CB 0.966 39.054 38.000 0.146 0.000 1.431 338 I HN 0.756 nan 8.210 nan 0.000 0.543 339 K N 4.559 125.015 120.400 0.094 0.000 2.031 339 K HA -0.011 4.308 4.320 -0.002 0.000 0.205 339 K C 0.055 176.689 176.600 0.056 0.000 1.049 339 K CA 1.222 57.564 56.287 0.092 0.000 0.939 339 K CB 0.366 32.966 32.500 0.167 0.000 0.717 339 K HN 0.490 nan 8.250 nan 0.000 0.438 340 D N -1.076 119.351 120.400 0.045 0.000 2.661 340 D HA 0.219 4.858 4.640 -0.002 0.000 0.228 340 D C -1.321 174.932 176.300 -0.080 0.000 1.183 340 D CA -0.521 53.470 54.000 -0.014 0.000 0.844 340 D CB 1.973 42.755 40.800 -0.031 0.000 1.555 340 D HN 0.066 nan 8.370 nan 0.000 0.453 341 R N 1.328 121.742 120.500 -0.143 0.000 2.983 341 R HA 0.373 4.712 4.340 -0.002 0.000 0.300 341 R C -1.356 174.766 176.300 -0.296 0.000 1.367 341 R CA -0.345 55.568 56.100 -0.311 0.000 1.564 341 R CB 0.006 30.170 30.300 -0.226 0.000 1.314 341 R HN 0.126 nan 8.270 nan 0.000 0.622 342 V N 4.350 124.100 119.914 -0.273 0.000 2.485 342 V HA 0.197 4.316 4.120 -0.002 0.000 0.287 342 V C -1.893 174.073 176.094 -0.213 0.000 1.022 342 V CA -1.144 61.033 62.300 -0.205 0.000 1.067 342 V CB 0.893 32.602 31.823 -0.190 0.000 0.967 342 V HN 0.524 nan 8.190 nan 0.000 0.479 343 P HA 0.439 nan 4.420 nan 0.000 0.278 343 P C -1.000 176.281 177.300 -0.032 0.000 1.238 343 P CA -0.136 62.912 63.100 -0.086 0.000 0.794 343 P CB 1.189 32.862 31.700 -0.046 0.000 0.955 344 V N -0.578 119.339 119.914 0.005 0.000 3.114 344 V HA 0.530 4.649 4.120 -0.002 0.000 0.308 344 V C -0.404 175.764 176.094 0.124 0.000 1.168 344 V CA -0.804 61.554 62.300 0.096 0.000 1.015 344 V CB 2.405 34.305 31.823 0.128 0.000 1.050 344 V HN 0.393 nan 8.190 nan 0.000 0.433 345 N N 1.740 120.551 118.700 0.183 0.000 3.105 345 N HA 0.563 5.302 4.740 -0.002 0.000 0.256 345 N C -1.342 174.246 175.510 0.130 0.000 1.174 345 N CA 0.014 53.160 53.050 0.161 0.000 1.030 345 N CB 0.298 38.893 38.487 0.179 0.000 1.305 345 N HN 0.717 nan 8.380 nan 0.000 0.509 346 I N 2.796 123.439 120.570 0.122 0.000 2.619 346 I HA 0.446 4.615 4.170 -0.002 0.000 0.292 346 I C -0.601 175.617 176.117 0.169 0.000 1.100 346 I CA -0.903 60.409 61.300 0.021 0.000 1.043 346 I CB 1.463 39.437 38.000 -0.044 0.000 1.239 346 I HN 0.126 nan 8.210 nan 0.000 0.420 347 F N 4.874 124.785 119.950 -0.064 0.000 2.849 347 F HA 0.758 5.283 4.527 -0.002 0.000 0.341 347 F C -1.040 174.753 175.800 -0.012 0.000 1.185 347 F CA -1.391 56.597 58.000 -0.021 0.000 1.007 347 F CB 0.397 39.378 39.000 -0.032 0.000 1.454 347 F HN 0.178 nan 8.300 nan 0.000 0.518 348 I N 1.902 122.538 120.570 0.109 0.000 2.499 348 I HA 0.349 4.518 4.170 -0.002 0.000 0.296 348 I C -0.343 175.724 176.117 -0.083 0.000 0.992 348 I CA -0.591 60.749 61.300 0.066 0.000 1.297 348 I CB 0.844 38.991 38.000 0.244 0.000 1.410 348 I HN 0.645 nan 8.210 nan 0.000 0.507 349 N N 8.338 126.999 118.700 -0.065 0.000 2.482 349 N HA 0.260 4.999 4.740 -0.002 0.000 0.242 349 N C -2.009 173.399 175.510 -0.170 0.000 1.100 349 N CA -2.007 50.972 53.050 -0.118 0.000 0.946 349 N CB 0.909 39.370 38.487 -0.043 0.000 1.227 349 N HN 0.326 nan 8.380 nan 0.000 0.508 350 P HA -0.060 nan 4.420 nan 0.000 0.231 350 P C 0.762 177.819 177.300 -0.406 0.000 1.158 350 P CA 0.860 63.298 63.100 -1.104 0.000 0.763 350 P CB 0.381 31.384 31.700 -1.162 0.000 0.805 351 R N -1.846 118.589 120.500 -0.108 0.000 2.200 351 R HA 0.021 4.359 4.340 -0.002 0.000 0.208 351 R C 1.405 177.843 176.300 0.230 0.000 1.033 351 R CA 0.108 56.253 56.100 0.075 0.000 1.000 351 R CB -0.371 29.926 30.300 -0.005 0.000 0.906 351 R HN 0.374 nan 8.270 nan 0.000 0.462 352 H N 0.744 119.897 119.070 0.138 0.000 2.629 352 H HA -0.022 4.533 4.556 -0.002 0.000 0.357 352 H C 0.751 176.249 175.328 0.282 0.000 1.121 352 H CA 0.076 56.206 56.048 0.136 0.000 1.406 352 H CB 1.147 30.949 29.762 0.066 0.000 1.456 352 H HN -0.061 nan 8.280 nan 0.000 0.579 353 N N 3.494 121.996 118.700 -0.330 0.000 2.111 353 N HA -0.269 4.470 4.740 -0.002 0.000 0.197 353 N C 1.548 177.322 175.510 0.440 0.000 1.011 353 N CA 1.977 55.029 53.050 0.004 0.000 0.880 353 N CB -0.418 37.931 38.487 -0.230 0.000 1.031 353 N HN 0.639 nan 8.380 nan 0.000 0.444 354 Y N -1.627 118.899 120.300 0.377 0.000 2.274 354 Y HA -0.192 4.357 4.550 -0.002 0.000 0.290 354 Y C 2.073 178.072 175.900 0.164 0.000 1.145 354 Y CA 0.412 58.636 58.100 0.207 0.000 1.203 354 Y CB -0.324 38.150 38.460 0.023 0.000 0.984 354 Y HN 0.101 nan 8.280 nan 0.000 0.533 355 F N 0.245 120.346 119.950 0.253 0.000 2.171 355 F HA -0.276 4.249 4.527 -0.002 0.000 0.300 355 F C 1.621 177.328 175.800 -0.154 0.000 1.090 355 F CA 1.215 59.209 58.000 -0.011 0.000 1.293 355 F CB -0.668 38.256 39.000 -0.127 0.000 1.013 355 F HN -0.022 nan 8.300 nan 0.000 0.486 356 Y N 0.170 120.478 120.300 0.014 0.000 2.184 356 Y HA -0.189 4.360 4.550 -0.002 0.000 0.290 356 Y C 2.806 178.637 175.900 -0.114 0.000 1.129 356 Y CA 1.747 59.789 58.100 -0.096 0.000 1.144 356 Y CB -1.172 37.312 38.460 0.040 0.000 0.995 356 Y HN 0.142 nan 8.280 nan 0.000 0.513 357 Q N 0.024 119.905 119.800 0.135 0.000 2.112 357 Q HA -0.197 4.141 4.340 -0.002 0.000 0.206 357 Q C 2.153 178.112 176.000 -0.069 0.000 0.987 357 Q CA 2.061 57.887 55.803 0.039 0.000 0.858 357 Q CB -0.330 28.440 28.738 0.053 0.000 0.905 357 Q HN 0.383 nan 8.270 nan 0.000 0.420 358 V N 1.008 120.852 119.914 -0.116 0.000 2.951 358 V HA -0.137 3.982 4.120 -0.002 0.000 0.255 358 V C 2.107 178.063 176.094 -0.230 0.000 1.088 358 V CA 0.951 63.153 62.300 -0.163 0.000 1.109 358 V CB -0.131 31.612 31.823 -0.135 0.000 0.724 358 V HN 0.502 nan 8.190 nan 0.000 0.471 359 L N -1.003 120.000 121.223 -0.368 0.000 2.056 359 L HA -0.111 4.228 4.340 -0.002 0.000 0.207 359 L C 2.274 179.033 176.870 -0.186 0.000 1.078 359 L CA 1.675 56.281 54.840 -0.390 0.000 0.749 359 L CB -0.132 41.535 42.059 -0.653 0.000 0.901 359 L HN 0.322 nan 8.230 nan 0.000 0.433 360 L N 0.220 121.335 121.223 -0.179 0.000 2.044 360 L HA -0.183 4.156 4.340 -0.002 0.000 0.205 360 L C 2.587 179.366 176.870 -0.152 0.000 1.075 360 L CA 1.735 56.467 54.840 -0.180 0.000 0.747 360 L CB -0.736 41.227 42.059 -0.160 0.000 0.903 360 L HN 0.335 nan 8.230 nan 0.000 0.435 361 Q N -1.892 117.825 119.800 -0.138 0.000 2.197 361 Q HA -0.301 4.038 4.340 -0.002 0.000 0.207 361 Q C 2.069 177.964 176.000 -0.174 0.000 0.984 361 Q CA 2.376 58.077 55.803 -0.170 0.000 0.869 361 Q CB -0.387 28.251 28.738 -0.167 0.000 0.906 361 Q HN 0.680 nan 8.270 nan 0.000 0.426 362 Y N 0.900 121.048 120.300 -0.254 0.000 2.243 362 Y HA -0.120 4.428 4.550 -0.002 0.000 0.293 362 Y C 2.315 178.079 175.900 -0.228 0.000 1.124 362 Y CA 1.174 59.129 58.100 -0.243 0.000 1.159 362 Y CB 0.100 38.426 38.460 -0.224 0.000 1.008 362 Y HN -0.188 nan 8.280 nan 0.000 0.527 363 K N 1.197 121.545 120.400 -0.088 0.000 2.032 363 K HA -0.184 4.135 4.320 -0.002 0.000 0.209 363 K C 1.924 178.381 176.600 -0.238 0.000 1.048 363 K CA 2.107 58.286 56.287 -0.181 0.000 0.927 363 K CB -0.581 31.836 32.500 -0.138 0.000 0.712 363 K HN 0.536 nan 8.250 nan 0.000 0.441 364 I N 0.760 121.205 120.570 -0.208 0.000 2.202 364 I HA -0.242 3.926 4.170 -0.002 0.000 0.242 364 I C 2.402 178.434 176.117 -0.142 0.000 1.091 364 I CA 0.808 62.026 61.300 -0.137 0.000 1.368 364 I CB -0.248 37.685 38.000 -0.111 0.000 1.058 364 I HN -0.091 nan 8.210 nan 0.000 0.410 365 V N 1.222 120.918 119.914 -0.363 0.000 2.427 365 V HA -0.188 3.930 4.120 -0.002 0.000 0.248 365 V C 2.644 178.486 176.094 -0.420 0.000 1.051 365 V CA 2.025 63.982 62.300 -0.572 0.000 1.048 365 V CB -1.374 29.980 31.823 -0.782 0.000 0.666 365 V HN 0.568 nan 8.190 nan 0.000 0.456 366 G N -0.054 108.477 108.800 -0.449 0.000 2.529 366 G HA2 -0.331 3.627 3.960 -0.002 0.000 0.219 366 G HA3 -0.331 3.627 3.960 -0.002 0.000 0.219 366 G C 1.241 175.955 174.900 -0.310 0.000 1.177 366 G CA 1.342 46.189 45.100 -0.422 0.000 0.773 366 G HN 0.494 nan 8.290 nan 0.000 0.573 367 D N -0.271 119.966 120.400 -0.271 0.000 2.092 367 D HA -0.091 4.548 4.640 -0.002 0.000 0.193 367 D C 2.196 178.301 176.300 -0.325 0.000 0.994 367 D CA 0.821 54.630 54.000 -0.318 0.000 0.828 367 D CB -0.423 40.257 40.800 -0.201 0.000 0.963 367 D HN 0.407 nan 8.370 nan 0.000 0.450 368 Y N 0.927 121.075 120.300 -0.252 0.000 2.053 368 Y HA -0.239 4.310 4.550 -0.002 0.000 0.277 368 Y C 2.642 178.484 175.900 -0.097 0.000 1.159 368 Y CA 0.901 58.925 58.100 -0.127 0.000 1.125 368 Y CB -0.898 37.501 38.460 -0.103 0.000 0.969 368 Y HN -0.168 nan 8.280 nan 0.000 0.492 369 V N 0.240 120.175 119.914 0.036 0.000 2.278 369 V HA -0.396 3.723 4.120 -0.002 0.000 0.251 369 V C 2.409 178.473 176.094 -0.051 0.000 1.062 369 V CA 2.369 64.678 62.300 0.015 0.000 1.038 369 V CB -0.786 31.000 31.823 -0.061 0.000 0.646 369 V HN 0.342 nan 8.190 nan 0.000 0.447 370 R N -0.157 120.235 120.500 -0.179 0.000 2.096 370 R HA -0.167 4.172 4.340 -0.002 0.000 0.229 370 R C 1.781 178.015 176.300 -0.110 0.000 1.134 370 R CA 1.914 57.883 56.100 -0.218 0.000 0.917 370 R CB -0.328 29.710 30.300 -0.436 0.000 0.832 370 R HN 0.639 nan 8.270 nan 0.000 0.430 371 H N -0.077 118.973 119.070 -0.035 0.000 2.813 371 H HA 0.163 4.717 4.556 -0.002 0.000 0.312 371 H C -0.399 174.918 175.328 -0.017 0.000 1.228 371 H CA 0.307 56.333 56.048 -0.036 0.000 1.154 371 H CB -0.340 29.382 29.762 -0.067 0.000 1.418 371 H HN 0.160 nan 8.280 nan 0.000 0.525 372 S N -1.401 114.352 115.700 0.089 0.000 2.279 372 S HA 0.422 4.891 4.470 -0.002 0.000 0.176 372 S C 1.224 175.864 174.600 0.066 0.000 1.554 372 S CA -0.317 57.937 58.200 0.089 0.000 1.242 372 S CB 0.825 64.107 63.200 0.138 0.000 1.163 372 S HN 0.455 nan 8.310 nan 0.000 0.449 373 G N 2.111 110.940 108.800 0.050 0.000 2.262 373 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.269 373 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.269 373 G C 0.869 175.786 174.900 0.028 0.000 0.984 373 G CA 0.513 45.631 45.100 0.031 0.000 0.649 373 G HN 1.570 nan 8.290 nan 0.000 0.548 374 G N -0.261 108.560 108.800 0.034 0.000 3.324 374 G HA2 0.556 4.515 3.960 -0.002 0.000 0.251 374 G HA3 0.556 4.515 3.960 -0.002 0.000 0.251 374 G C 0.569 175.477 174.900 0.013 0.000 1.072 374 G CA 0.864 45.979 45.100 0.026 0.000 0.787 374 G HN 1.109 nan 8.290 nan 0.000 0.537 375 G N 0.261 109.067 108.800 0.009 0.000 2.356 375 G HA2 0.539 4.497 3.960 -0.002 0.000 0.322 375 G HA3 0.539 4.497 3.960 -0.002 0.000 0.322 375 G C -0.859 174.043 174.900 0.003 0.000 1.125 375 G CA -0.612 44.487 45.100 -0.001 0.000 0.885 375 G HN 0.084 nan 8.290 nan 0.000 0.467 376 K N 2.849 123.249 120.400 -0.001 0.000 2.263 376 K HA 0.391 4.710 4.320 -0.002 0.000 0.272 376 K C -2.276 174.324 176.600 0.001 0.000 1.033 376 K CA -1.512 54.775 56.287 0.001 0.000 0.884 376 K CB 1.616 34.117 32.500 0.001 0.000 1.107 376 K HN 0.237 nan 8.250 nan 0.000 0.460 377 P HA -0.048 nan 4.420 nan 0.000 0.261 377 P C 0.619 177.920 177.300 0.001 0.000 1.173 377 P CA 0.852 63.953 63.100 0.002 0.000 0.760 377 P CB 0.690 32.392 31.700 0.003 0.000 0.783 378 G N 2.086 110.887 108.800 0.001 0.000 2.234 378 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.235 378 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.235 378 G C 0.236 175.136 174.900 0.000 0.000 0.997 378 G CA -0.385 44.715 45.100 0.001 0.000 0.623 378 G HN 0.591 nan 8.290 nan 0.000 0.514 379 R N 0.616 121.116 120.500 -0.001 0.000 2.854 379 R HA 0.544 4.882 4.340 -0.002 0.000 0.271 379 R C -1.443 174.853 176.300 -0.007 0.000 0.996 379 R CA -0.563 55.535 56.100 -0.002 0.000 0.961 379 R CB 1.788 32.087 30.300 -0.001 0.000 1.182 379 R HN 0.336 nan 8.270 nan 0.000 0.479 380 D N 0.495 120.890 120.400 -0.008 0.000 2.185 380 D HA 0.134 4.773 4.640 -0.002 0.000 0.247 380 D C 0.404 176.687 176.300 -0.028 0.000 1.027 380 D CA -0.603 53.387 54.000 -0.017 0.000 0.861 380 D CB 1.664 42.460 40.800 -0.007 0.000 1.202 380 D HN 0.683 nan 8.370 nan 0.000 0.453 381 C N 1.086 120.355 119.300 -0.053 0.000 3.104 381 C HA 0.387 4.846 4.460 -0.002 0.000 0.284 381 C C 0.892 175.808 174.990 -0.123 0.000 1.326 381 C CA -0.732 58.244 59.018 -0.071 0.000 1.725 381 C CB -1.484 26.213 27.740 -0.072 0.000 2.156 381 C HN 0.418 nan 8.230 nan 0.000 0.638 382 S N 4.272 119.889 115.700 -0.138 0.000 2.546 382 S HA 0.252 4.721 4.470 -0.002 0.000 0.290 382 S C -1.492 173.008 174.600 -0.166 0.000 1.290 382 S CA 0.101 58.145 58.200 -0.260 0.000 1.069 382 S CB 0.459 63.568 63.200 -0.153 0.000 0.846 382 S HN 0.552 nan 8.310 nan 0.000 0.495 383 P HA 0.205 nan 4.420 nan 0.000 0.275 383 P C -0.705 176.602 177.300 0.011 0.000 1.270 383 P CA -0.453 62.574 63.100 -0.122 0.000 0.791 383 P CB 0.614 32.196 31.700 -0.197 0.000 1.089 384 R N -0.635 119.854 120.500 -0.019 0.000 2.540 384 R HA 0.565 4.903 4.340 -0.002 0.000 0.287 384 R C -0.552 175.701 176.300 -0.079 0.000 0.980 384 R CA -0.989 55.106 56.100 -0.008 0.000 0.966 384 R CB 1.150 31.425 30.300 -0.042 0.000 1.106 384 R HN 0.243 nan 8.270 nan 0.000 0.480 385 V N 0.294 120.172 119.914 -0.061 0.000 2.628 385 V HA 0.594 4.713 4.120 -0.002 0.000 0.306 385 V C -0.599 175.428 176.094 -0.113 0.000 1.045 385 V CA -1.097 61.133 62.300 -0.116 0.000 0.905 385 V CB 1.859 33.638 31.823 -0.073 0.000 0.997 385 V HN 0.795 nan 8.190 nan 0.000 0.436 386 N N 2.105 120.727 118.700 -0.130 0.000 2.416 386 N HA 0.754 5.493 4.740 -0.002 0.000 0.276 386 N C -1.444 174.126 175.510 0.100 0.000 1.261 386 N CA -0.663 52.405 53.050 0.030 0.000 0.790 386 N CB 2.608 41.187 38.487 0.154 0.000 1.554 386 N HN 0.713 nan 8.380 nan 0.000 0.481 387 I N 1.378 122.033 120.570 0.142 0.000 2.382 387 I HA 0.323 4.492 4.170 -0.002 0.000 0.285 387 I C -0.687 175.535 176.117 0.176 0.000 1.007 387 I CA -1.011 60.367 61.300 0.131 0.000 1.142 387 I CB 1.396 39.464 38.000 0.113 0.000 1.289 387 I HN 0.168 nan 8.210 nan 0.000 0.453 388 V N 5.201 125.202 119.914 0.145 0.000 2.530 388 V HA 0.227 4.345 4.120 -0.002 0.000 0.282 388 V C 0.393 176.537 176.094 0.082 0.000 1.048 388 V CA -0.002 62.355 62.300 0.096 0.000 0.997 388 V CB 1.018 32.852 31.823 0.019 0.000 0.987 388 V HN 0.712 nan 8.190 nan 0.000 0.477 389 T N 4.707 119.305 114.554 0.074 0.000 2.991 389 T HA 0.605 4.954 4.350 -0.002 0.000 0.347 389 T C 0.019 174.552 174.700 -0.278 0.000 1.122 389 T CA -0.192 61.908 62.100 -0.000 0.000 1.062 389 T CB 1.066 69.998 68.868 0.106 0.000 1.043 389 T HN 0.904 nan 8.240 nan 0.000 0.491 390 A N 3.359 126.040 122.820 -0.232 0.000 2.301 390 A HA 0.844 5.162 4.320 -0.002 0.000 0.312 390 A C -0.767 176.638 177.584 -0.298 0.000 1.182 390 A CA -0.535 51.366 52.037 -0.226 0.000 0.826 390 A CB 0.333 19.317 19.000 -0.025 0.000 1.134 390 A HN 0.735 nan 8.150 nan 0.000 0.501 391 F N 1.613 121.560 119.950 -0.004 0.000 2.444 391 F HA 0.630 5.156 4.527 -0.002 0.000 0.342 391 F C -0.440 175.329 175.800 -0.052 0.000 1.121 391 F CA -0.159 57.943 58.000 0.168 0.000 0.997 391 F CB 1.618 40.749 39.000 0.218 0.000 1.130 391 F HN 0.485 nan 8.300 nan 0.000 0.454 392 F N 1.982 122.210 119.950 0.463 0.000 2.598 392 F HA 0.721 5.247 4.527 -0.002 0.000 0.327 392 F C 0.066 175.903 175.800 0.063 0.000 1.057 392 F CA -1.045 57.118 58.000 0.273 0.000 0.957 392 F CB 1.944 41.169 39.000 0.375 0.000 1.278 392 F HN 0.363 nan 8.300 nan 0.000 0.484 393 R N 0.364 120.843 120.500 -0.034 0.000 2.939 393 R HA 0.687 5.026 4.340 -0.002 0.000 0.254 393 R C -1.409 174.750 176.300 -0.235 0.000 1.123 393 R CA -1.169 54.559 56.100 -0.620 0.000 1.020 393 R CB 1.617 31.212 30.300 -1.174 0.000 1.206 393 R HN 0.509 nan 8.270 nan 0.000 0.491 394 K N 0.739 120.969 120.400 -0.283 0.000 2.090 394 K HA 0.305 4.624 4.320 -0.002 0.000 0.250 394 K C -0.240 176.318 176.600 -0.070 0.000 1.004 394 K CA -0.820 55.407 56.287 -0.101 0.000 0.919 394 K CB 0.789 33.241 32.500 -0.080 0.000 1.045 394 K HN 0.332 nan 8.250 nan 0.000 0.471 395 R N 1.234 121.725 120.500 -0.015 0.000 2.296 395 R HA 0.065 4.403 4.340 -0.002 0.000 0.323 395 R C 0.149 176.447 176.300 -0.003 0.000 1.067 395 R CA -0.067 56.034 56.100 0.001 0.000 0.946 395 R CB 1.159 31.470 30.300 0.019 0.000 0.991 395 R HN 0.511 nan 8.270 nan 0.000 0.448 396 S N 3.028 118.727 115.700 -0.001 0.000 2.589 396 S HA 0.125 4.594 4.470 -0.002 0.000 0.265 396 S C -1.291 173.316 174.600 0.012 0.000 1.342 396 S CA -1.351 56.851 58.200 0.003 0.000 1.005 396 S CB 0.704 63.913 63.200 0.014 0.000 0.909 396 S HN 0.380 nan 8.310 nan 0.000 0.555 397 P HA 0.050 nan 4.420 nan 0.000 0.218 397 P C 1.524 178.836 177.300 0.020 0.000 1.152 397 P CA 0.678 63.787 63.100 0.015 0.000 0.826 397 P CB -0.023 31.685 31.700 0.013 0.000 0.790 398 L N -0.669 120.567 121.223 0.023 0.000 2.103 398 L HA -0.192 4.147 4.340 -0.002 0.000 0.215 398 L C 0.257 177.150 176.870 0.039 0.000 1.080 398 L CA 1.121 55.981 54.840 0.033 0.000 0.764 398 L CB -1.012 41.072 42.059 0.041 0.000 0.890 398 L HN 0.042 nan 8.230 nan 0.000 0.435 399 D N 0.752 121.175 120.400 0.038 0.000 2.424 399 D HA 0.114 4.753 4.640 -0.002 0.000 0.244 399 D C -1.919 174.402 176.300 0.035 0.000 1.134 399 D CA -1.252 52.773 54.000 0.041 0.000 0.881 399 D CB -0.022 40.801 40.800 0.038 0.000 1.191 399 D HN 0.077 nan 8.370 nan 0.000 0.445 400 P HA 0.009 nan 4.420 nan 0.000 0.267 400 P C 0.237 177.554 177.300 0.028 0.000 1.200 400 P CA -0.281 62.838 63.100 0.031 0.000 0.772 400 P CB 0.759 32.478 31.700 0.032 0.000 0.855 401 A N 2.753 125.587 122.820 0.024 0.000 1.978 401 A HA -0.075 4.243 4.320 -0.002 0.000 0.220 401 A C 1.237 178.835 177.584 0.022 0.000 1.170 401 A CA 1.565 53.615 52.037 0.022 0.000 0.636 401 A CB -0.742 18.269 19.000 0.018 0.000 0.810 401 A HN 0.599 nan 8.150 nan 0.000 0.448 402 T N -1.479 113.089 114.554 0.023 0.000 2.863 402 T HA 0.522 4.871 4.350 -0.002 0.000 0.285 402 T C -1.286 173.430 174.700 0.025 0.000 1.009 402 T CA -0.326 61.787 62.100 0.022 0.000 0.989 402 T CB 1.195 70.073 68.868 0.018 0.000 1.004 402 T HN 0.172 nan 8.240 nan 0.000 0.455 403 C N 2.841 122.156 119.300 0.026 0.000 2.551 403 C HA 0.720 5.178 4.460 -0.002 0.000 0.332 403 C C 0.148 175.154 174.990 0.026 0.000 1.139 403 C CA -0.882 58.154 59.018 0.029 0.000 1.328 403 C CB 1.011 28.773 27.740 0.036 0.000 1.903 403 C HN 1.011 nan 8.230 nan 0.000 0.459 404 T N 2.131 116.699 114.554 0.025 0.000 2.794 404 T HA 0.689 5.038 4.350 -0.002 0.000 0.280 404 T C -0.552 174.160 174.700 0.020 0.000 0.987 404 T CA -0.541 61.571 62.100 0.020 0.000 0.993 404 T CB 0.524 69.402 68.868 0.016 0.000 0.939 404 T HN 0.489 nan 8.240 nan 0.000 0.449 405 L N 4.339 125.571 121.223 0.016 0.000 2.410 405 L HA 0.536 4.874 4.340 -0.002 0.000 0.273 405 L C 1.604 178.477 176.870 0.005 0.000 1.144 405 L CA 0.593 55.439 54.840 0.009 0.000 0.863 405 L CB -0.353 41.708 42.059 0.002 0.000 1.140 405 L HN 1.243 nan 8.230 nan 0.000 0.463 406 G N 2.806 111.610 108.800 0.007 0.000 2.536 406 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.280 406 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.280 406 G C 0.693 175.601 174.900 0.013 0.000 1.152 406 G CA 0.280 45.385 45.100 0.008 0.000 0.970 406 G HN 0.599 nan 8.290 nan 0.000 0.549 407 S N 1.201 116.907 115.700 0.010 0.000 2.497 407 S HA 0.269 4.738 4.470 -0.002 0.000 0.218 407 S C 1.078 175.684 174.600 0.010 0.000 1.023 407 S CA 1.378 59.585 58.200 0.012 0.000 0.913 407 S CB 0.353 63.559 63.200 0.010 0.000 0.800 407 S HN 0.998 nan 8.310 nan 0.000 0.505 408 D N -0.542 119.862 120.400 0.008 0.000 2.411 408 D HA 0.077 4.716 4.640 -0.002 0.000 0.374 408 D C -0.157 176.145 176.300 0.004 0.000 1.187 408 D CA -0.328 53.676 54.000 0.006 0.000 0.928 408 D CB -0.430 40.372 40.800 0.004 0.000 1.402 408 D HN 0.193 nan 8.370 nan 0.000 0.478 409 L N 2.809 124.034 121.223 0.003 0.000 2.278 409 L HA 0.400 4.738 4.340 -0.002 0.000 0.287 409 L C 0.182 177.055 176.870 0.006 0.000 1.072 409 L CA -0.847 53.994 54.840 0.002 0.000 0.819 409 L CB 0.365 42.422 42.059 -0.002 0.000 1.176 409 L HN 0.071 nan 8.230 nan 0.000 0.435 410 L N 4.265 125.491 121.223 0.006 0.000 2.473 410 L HA 0.038 4.376 4.340 -0.002 0.000 0.280 410 L C -0.400 176.477 176.870 0.012 0.000 1.266 410 L CA 0.249 55.094 54.840 0.009 0.000 0.824 410 L CB 0.550 42.613 42.059 0.006 0.000 1.091 410 L HN 0.721 nan 8.230 nan 0.000 0.534 411 L N 2.217 123.450 121.223 0.016 0.000 2.438 411 L HA 0.345 4.684 4.340 -0.002 0.000 0.270 411 L C -0.655 176.226 176.870 0.018 0.000 0.972 411 L CA -0.578 54.275 54.840 0.022 0.000 0.831 411 L CB 1.474 43.554 42.059 0.035 0.000 1.273 411 L HN 0.504 nan 8.230 nan 0.000 0.405 412 D N 3.702 124.109 120.400 0.010 0.000 2.583 412 D HA -0.015 4.624 4.640 -0.002 0.000 0.232 412 D C 1.002 177.308 176.300 0.009 0.000 1.128 412 D CA 0.965 54.967 54.000 0.003 0.000 0.859 412 D CB 1.805 42.598 40.800 -0.010 0.000 1.169 412 D HN 0.776 nan 8.370 nan 0.000 0.481 413 A N 3.230 126.056 122.820 0.010 0.000 2.067 413 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 413 A C 2.182 179.774 177.584 0.013 0.000 1.158 413 A CA 1.697 53.742 52.037 0.014 0.000 0.661 413 A CB -0.423 18.585 19.000 0.013 0.000 0.801 413 A HN 0.633 nan 8.150 nan 0.000 0.452 414 S N -0.200 115.503 115.700 0.006 0.000 2.436 414 S HA 0.054 4.523 4.470 -0.002 0.000 0.228 414 S C 0.941 175.540 174.600 -0.001 0.000 1.014 414 S CA 0.536 58.739 58.200 0.006 0.000 0.950 414 S CB -1.364 61.837 63.200 0.002 0.000 0.784 414 S HN 1.050 nan 8.310 nan 0.000 0.504 415 V N 0.937 120.842 119.914 -0.015 0.000 2.811 415 V HA 0.493 4.612 4.120 -0.002 0.000 0.302 415 V C 0.038 176.137 176.094 0.008 0.000 1.063 415 V CA -0.944 61.331 62.300 -0.043 0.000 1.088 415 V CB 0.472 32.250 31.823 -0.075 0.000 0.982 415 V HN 0.288 nan 8.190 nan 0.000 0.485 416 E N 2.921 123.120 120.200 -0.001 0.000 2.410 416 E HA 0.413 4.762 4.350 -0.002 0.000 0.255 416 E C -0.258 176.487 176.600 0.242 0.000 1.194 416 E CA -0.145 56.319 56.400 0.105 0.000 0.955 416 E CB 0.478 30.270 29.700 0.154 0.000 0.988 416 E HN 0.743 nan 8.360 nan 0.000 0.461 417 I N 3.791 124.509 120.570 0.246 0.000 2.396 417 I HA 0.141 4.309 4.170 -0.002 0.000 0.289 417 I C -1.994 174.296 176.117 0.290 0.000 1.056 417 I CA -1.889 59.547 61.300 0.227 0.000 1.365 417 I CB 0.735 38.783 38.000 0.080 0.000 1.407 417 I HN 0.222 nan 8.210 nan 0.000 0.509 418 P HA 0.029 nan 4.420 nan 0.000 0.271 418 P C 0.164 177.360 177.300 -0.174 0.000 1.216 418 P CA 0.164 63.040 63.100 -0.373 0.000 0.771 418 P CB 1.954 33.478 31.700 -0.293 0.000 0.864 419 V N 2.218 122.027 119.914 -0.175 0.000 3.102 419 V HA 0.362 4.481 4.120 -0.002 0.000 0.225 419 V C 0.705 176.814 176.094 0.025 0.000 1.301 419 V CA 1.246 63.533 62.300 -0.021 0.000 1.308 419 V CB 0.482 32.313 31.823 0.013 0.000 1.129 419 V HN 0.706 nan 8.190 nan 0.000 0.502 420 A N -0.590 122.274 122.820 0.073 0.000 2.485 420 A HA 0.832 5.151 4.320 -0.002 0.000 0.292 420 A C -1.672 176.007 177.584 0.158 0.000 1.147 420 A CA -0.453 51.666 52.037 0.135 0.000 0.750 420 A CB 2.322 21.417 19.000 0.157 0.000 1.331 420 A HN 0.105 nan 8.150 nan 0.000 0.419 421 V N 0.584 120.607 119.914 0.180 0.000 2.668 421 V HA 0.471 4.590 4.120 -0.002 0.000 0.304 421 V C -1.485 174.753 176.094 0.239 0.000 1.071 421 V CA -0.221 62.155 62.300 0.126 0.000 0.894 421 V CB 1.581 33.389 31.823 -0.025 0.000 1.008 421 V HN 0.848 nan 8.190 nan 0.000 0.425 422 L N 7.188 128.547 121.223 0.227 0.000 2.353 422 L HA 0.691 5.029 4.340 -0.002 0.000 0.270 422 L C -0.651 176.340 176.870 0.203 0.000 1.003 422 L CA -0.119 54.858 54.840 0.229 0.000 0.862 422 L CB 1.557 43.794 42.059 0.296 0.000 1.221 422 L HN 0.464 nan 8.230 nan 0.000 0.430 423 V N 2.827 122.876 119.914 0.225 0.000 2.432 423 V HA 0.485 4.604 4.120 -0.002 0.000 0.275 423 V C 0.289 176.502 176.094 0.199 0.000 1.043 423 V CA -0.352 62.076 62.300 0.213 0.000 0.925 423 V CB 1.026 32.984 31.823 0.226 0.000 0.985 423 V HN 0.768 nan 8.190 nan 0.000 0.466 424 T N 7.250 121.921 114.554 0.195 0.000 2.842 424 T HA 0.390 4.739 4.350 -0.002 0.000 0.308 424 T C -2.640 172.151 174.700 0.152 0.000 1.041 424 T CA -1.284 60.921 62.100 0.174 0.000 0.964 424 T CB 1.466 70.450 68.868 0.193 0.000 0.972 424 T HN 0.441 nan 8.240 nan 0.000 0.460 425 P HA 0.218 nan 4.420 nan 0.000 0.268 425 P C -0.624 176.726 177.300 0.084 0.000 1.205 425 P CA -0.328 62.823 63.100 0.085 0.000 0.771 425 P CB 0.570 32.312 31.700 0.070 0.000 0.858 426 V N 4.328 124.267 119.914 0.041 0.000 2.581 426 V HA 0.353 4.471 4.120 -0.002 0.000 0.303 426 V C 0.135 176.206 176.094 -0.039 0.000 1.041 426 V CA -0.591 61.733 62.300 0.039 0.000 0.907 426 V CB 2.209 34.047 31.823 0.024 0.000 0.994 426 V HN 0.213 nan 8.190 nan 0.000 0.442 427 V N 5.892 125.798 119.914 -0.013 0.000 2.555 427 V HA 0.548 4.667 4.120 -0.002 0.000 0.302 427 V C -0.445 175.596 176.094 -0.089 0.000 1.038 427 V CA -0.496 61.760 62.300 -0.074 0.000 0.887 427 V CB 1.784 33.587 31.823 -0.034 0.000 0.991 427 V HN 0.666 nan 8.190 nan 0.000 0.434 428 L N 5.938 127.028 121.223 -0.222 0.000 2.481 428 L HA 0.394 4.733 4.340 -0.002 0.000 0.255 428 L C -2.555 174.216 176.870 -0.166 0.000 1.192 428 L CA -1.301 53.378 54.840 -0.269 0.000 0.924 428 L CB 1.822 43.475 42.059 -0.678 0.000 1.179 428 L HN 0.479 nan 8.230 nan 0.000 0.491 429 P HA -0.027 nan 4.420 nan 0.000 0.263 429 P C 0.543 177.837 177.300 -0.011 0.000 1.195 429 P CA 0.083 63.170 63.100 -0.022 0.000 0.762 429 P CB 0.890 32.592 31.700 0.003 0.000 0.799 430 D N 2.042 122.445 120.400 0.006 0.000 2.133 430 D HA -0.205 4.434 4.640 -0.002 0.000 0.195 430 D C 1.834 178.148 176.300 0.023 0.000 0.997 430 D CA 1.797 55.811 54.000 0.023 0.000 0.840 430 D CB 0.018 40.837 40.800 0.032 0.000 0.947 430 D HN 0.391 nan 8.370 nan 0.000 0.452 431 S N -0.142 115.572 115.700 0.024 0.000 2.426 431 S HA -0.274 4.195 4.470 -0.002 0.000 0.259 431 S C 2.161 176.785 174.600 0.040 0.000 1.096 431 S CA 2.937 61.156 58.200 0.032 0.000 1.219 431 S CB -0.752 62.464 63.200 0.028 0.000 1.124 431 S HN 0.174 nan 8.310 nan 0.000 0.436 432 V N 1.975 121.913 119.914 0.039 0.000 2.358 432 V HA -0.084 4.035 4.120 -0.002 0.000 0.246 432 V C 2.433 178.550 176.094 0.038 0.000 1.047 432 V CA 1.908 64.243 62.300 0.058 0.000 1.035 432 V CB -0.844 31.032 31.823 0.089 0.000 0.658 432 V HN 0.554 nan 8.190 nan 0.000 0.452 433 I N -0.251 120.318 120.570 -0.001 0.000 2.099 433 I HA -0.265 3.904 4.170 -0.002 0.000 0.239 433 I C 2.883 179.001 176.117 0.000 0.000 1.066 433 I CA 1.778 63.061 61.300 -0.028 0.000 1.324 433 I CB -0.539 37.446 38.000 -0.024 0.000 1.037 433 I HN 0.204 nan 8.210 nan 0.000 0.401 434 R N 0.649 121.163 120.500 0.023 0.000 2.097 434 R HA -0.209 4.130 4.340 -0.002 0.000 0.236 434 R C 2.442 178.784 176.300 0.071 0.000 1.135 434 R CA 1.446 57.574 56.100 0.046 0.000 0.934 434 R CB -0.505 29.826 30.300 0.052 0.000 0.846 434 R HN 0.288 nan 8.270 nan 0.000 0.431 435 K N 0.210 120.657 120.400 0.078 0.000 2.026 435 K HA -0.086 4.233 4.320 -0.002 0.000 0.208 435 K C 2.161 178.832 176.600 0.117 0.000 1.048 435 K CA 1.631 57.978 56.287 0.101 0.000 0.929 435 K CB -0.395 32.164 32.500 0.099 0.000 0.713 435 K HN 0.160 nan 8.250 nan 0.000 0.439 436 T N 2.680 117.303 114.554 0.116 0.000 2.580 436 T HA -0.167 4.182 4.350 -0.002 0.000 0.265 436 T C 1.912 176.693 174.700 0.135 0.000 1.063 436 T CA 1.593 63.786 62.100 0.155 0.000 1.170 436 T CB -0.363 68.612 68.868 0.179 0.000 0.863 436 T HN 0.177 nan 8.240 nan 0.000 0.418 437 L N 1.011 122.267 121.223 0.055 0.000 2.189 437 L HA -0.164 4.175 4.340 -0.002 0.000 0.214 437 L C 2.793 179.808 176.870 0.241 0.000 1.097 437 L CA 1.347 56.204 54.840 0.029 0.000 0.764 437 L CB -0.725 41.231 42.059 -0.171 0.000 0.900 437 L HN 0.345 nan 8.230 nan 0.000 0.436 438 S N -0.468 115.346 115.700 0.190 0.000 2.348 438 S HA -0.165 4.304 4.470 -0.002 0.000 0.219 438 S C 2.156 176.889 174.600 0.221 0.000 1.033 438 S CA 1.682 60.013 58.200 0.217 0.000 0.974 438 S CB -0.209 63.096 63.200 0.175 0.000 0.868 438 S HN 0.595 nan 8.310 nan 0.000 0.459 439 T N -0.027 114.639 114.554 0.187 0.000 2.867 439 T HA 0.153 4.502 4.350 -0.002 0.000 0.268 439 T C 1.872 176.690 174.700 0.198 0.000 1.057 439 T CA 1.400 63.604 62.100 0.172 0.000 1.136 439 T CB -0.757 68.195 68.868 0.140 0.000 0.874 439 T HN 0.435 nan 8.240 nan 0.000 0.466 440 A N 1.855 124.817 122.820 0.237 0.000 1.858 440 A HA 0.320 4.639 4.320 -0.002 0.000 0.216 440 A C 2.859 180.628 177.584 0.309 0.000 1.190 440 A CA 1.998 54.205 52.037 0.283 0.000 0.617 440 A CB -1.484 17.739 19.000 0.372 0.000 0.827 440 A HN 0.823 nan 8.150 nan 0.000 0.443 441 A N -0.678 122.349 122.820 0.345 0.000 1.969 441 A HA 0.193 4.512 4.320 -0.002 0.000 0.218 441 A C 2.360 180.143 177.584 0.333 0.000 1.169 441 A CA 1.719 53.919 52.037 0.272 0.000 0.635 441 A CB -1.263 17.885 19.000 0.248 0.000 0.810 441 A HN 0.736 nan 8.150 nan 0.000 0.445 442 G N -0.783 108.189 108.800 0.287 0.000 2.422 442 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.218 442 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.218 442 G C 1.873 176.903 174.900 0.216 0.000 1.146 442 G CA 1.409 46.656 45.100 0.244 0.000 0.769 442 G HN 0.544 nan 8.290 nan 0.000 0.547 443 S N -0.769 115.064 115.700 0.221 0.000 2.382 443 S HA -0.151 4.317 4.470 -0.002 0.000 0.228 443 S C 1.904 176.656 174.600 0.253 0.000 1.027 443 S CA 1.598 59.918 58.200 0.200 0.000 0.991 443 S CB -0.348 62.964 63.200 0.186 0.000 0.823 443 S HN 0.608 nan 8.310 nan 0.000 0.469 444 W N 2.115 123.486 121.300 0.118 0.000 2.352 444 W HA -0.088 4.570 4.660 -0.002 0.000 0.322 444 W C 2.363 178.987 176.519 0.175 0.000 1.208 444 W CA 2.050 59.483 57.345 0.147 0.000 1.286 444 W CB -0.788 28.705 29.460 0.055 0.000 1.167 444 W HN 0.192 nan 8.180 nan 0.000 0.469 445 K N 1.032 121.670 120.400 0.397 0.000 2.030 445 K HA -0.310 4.008 4.320 -0.002 0.000 0.222 445 K C 2.058 178.635 176.600 -0.039 0.000 1.056 445 K CA 2.928 59.293 56.287 0.130 0.000 0.957 445 K CB -1.503 31.087 32.500 0.149 0.000 0.727 445 K HN 0.220 nan 8.250 nan 0.000 0.452 446 A N -0.371 122.466 122.820 0.029 0.000 1.916 446 A HA -0.315 4.004 4.320 -0.002 0.000 0.224 446 A C 2.409 179.972 177.584 -0.035 0.000 1.366 446 A CA 2.546 54.585 52.037 0.003 0.000 0.692 446 A CB -1.481 17.556 19.000 0.063 0.000 0.841 446 A HN 0.681 nan 8.150 nan 0.000 0.480 447 Y N -0.241 119.953 120.300 -0.177 0.000 2.206 447 Y HA 0.119 4.668 4.550 -0.002 0.000 0.292 447 Y C 2.680 178.352 175.900 -0.380 0.000 1.123 447 Y CA 1.359 59.301 58.100 -0.264 0.000 1.142 447 Y CB -0.481 37.833 38.460 -0.243 0.000 1.006 447 Y HN 0.356 nan 8.280 nan 0.000 0.518 448 A N 0.566 123.311 122.820 -0.124 0.000 1.997 448 A HA -0.277 4.042 4.320 -0.002 0.000 0.221 448 A C 1.822 179.345 177.584 -0.103 0.000 1.172 448 A CA 2.264 54.216 52.037 -0.142 0.000 0.645 448 A CB -0.914 17.761 19.000 -0.542 0.000 0.813 448 A HN 0.612 nan 8.150 nan 0.000 0.454 449 D N 0.334 120.616 120.400 -0.196 0.000 2.078 449 D HA -0.122 4.517 4.640 -0.002 0.000 0.193 449 D C 0.835 177.007 176.300 -0.214 0.000 0.990 449 D CA 1.679 55.562 54.000 -0.196 0.000 0.827 449 D CB -0.510 40.172 40.800 -0.196 0.000 0.975 449 D HN 0.770 nan 8.370 nan 0.000 0.451 450 N N -0.834 117.700 118.700 -0.277 0.000 2.575 450 N HA 0.105 4.844 4.740 -0.002 0.000 0.275 450 N C 0.045 175.265 175.510 -0.484 0.000 1.202 450 N CA 0.087 52.947 53.050 -0.317 0.000 0.945 450 N CB 0.846 39.175 38.487 -0.263 0.000 1.247 450 N HN -0.145 nan 8.380 nan 0.000 0.510 451 T N -1.793 112.407 114.554 -0.590 0.000 3.028 451 T HA 0.307 4.656 4.350 -0.002 0.000 0.262 451 T C -0.453 173.635 174.700 -1.021 0.000 0.916 451 T CA 0.111 61.666 62.100 -0.908 0.000 0.873 451 T CB 0.235 68.306 68.868 -1.328 0.000 1.232 451 T HN 0.140 nan 8.240 nan 0.000 0.529 452 F N 0.521 120.269 119.950 -0.336 0.000 2.835 452 F HA 0.657 5.183 4.527 -0.002 0.000 0.373 452 F C 1.023 176.685 175.800 -0.230 0.000 1.209 452 F CA -0.904 56.933 58.000 -0.272 0.000 1.082 452 F CB 1.147 39.981 39.000 -0.277 0.000 1.472 452 F HN -0.104 nan 8.300 nan 0.000 0.519 453 D N -2.436 117.965 120.400 0.003 0.000 1.863 453 D HA 0.018 4.656 4.640 -0.002 0.000 0.459 453 D C 0.606 176.872 176.300 -0.057 0.000 0.993 453 D CA 0.453 54.421 54.000 -0.053 0.000 0.982 453 D CB 0.499 41.261 40.800 -0.063 0.000 1.764 453 D HN 0.403 nan 8.370 nan 0.000 0.538 454 T N 0.154 114.680 114.554 -0.048 0.000 3.231 454 T HA 0.572 4.921 4.350 -0.002 0.000 0.292 454 T C 0.038 174.662 174.700 -0.125 0.000 1.001 454 T CA 0.401 62.440 62.100 -0.102 0.000 0.920 454 T CB -0.237 68.536 68.868 -0.157 0.000 1.140 454 T HN 0.396 nan 8.240 nan 0.000 0.525 455 A N 3.203 125.957 122.820 -0.111 0.000 2.610 455 A HA 0.175 4.494 4.320 -0.002 0.000 0.250 455 A C -2.329 175.188 177.584 -0.111 0.000 0.978 455 A CA -0.162 51.773 52.037 -0.170 0.000 0.827 455 A CB -0.230 18.661 19.000 -0.181 0.000 0.867 455 A HN 0.335 nan 8.150 nan 0.000 0.495 456 P HA 0.119 nan 4.420 nan 0.000 0.271 456 P C -0.488 176.983 177.300 0.285 0.000 1.216 456 P CA -0.073 63.148 63.100 0.202 0.000 0.776 456 P CB 0.442 32.366 31.700 0.372 0.000 0.881 457 W N 2.433 123.873 121.300 0.233 0.000 2.238 457 W HA 0.220 4.879 4.660 -0.001 0.000 0.321 457 W C -0.108 176.567 176.519 0.260 0.000 1.293 457 W CA -0.508 56.986 57.345 0.248 0.000 1.204 457 W CB 0.718 30.306 29.460 0.214 0.000 1.167 457 W HN 0.092 nan 8.180 nan 0.000 0.553 458 V N 7.791 128.233 119.914 0.880 0.000 2.637 458 V HA 0.043 4.162 4.120 -0.002 0.000 0.296 458 V C -1.407 174.906 176.094 0.365 0.000 1.046 458 V CA -1.554 61.076 62.300 0.550 0.000 1.066 458 V CB 0.420 32.597 31.823 0.590 0.000 0.968 458 V HN 0.341 nan 8.190 nan 0.000 0.483 459 P HA -0.018 nan 4.420 nan 0.000 0.265 459 P C 0.496 177.647 177.300 -0.249 0.000 1.187 459 P CA 0.188 63.254 63.100 -0.057 0.000 0.766 459 P CB 0.527 32.199 31.700 -0.046 0.000 0.820 460 S N 1.268 116.568 115.700 -0.666 0.000 2.851 460 S HA 0.086 4.554 4.470 -0.002 0.000 0.227 460 S C 1.377 175.646 174.600 -0.552 0.000 0.958 460 S CA 0.435 57.765 58.200 -1.450 0.000 0.990 460 S CB -1.301 60.910 63.200 -1.648 0.000 0.790 460 S HN 0.617 nan 8.310 nan 0.000 0.509 461 G N 0.396 109.070 108.800 -0.210 0.000 3.192 461 G HA2 0.346 4.305 3.960 -0.002 0.000 0.239 461 G HA3 0.346 4.305 3.960 -0.002 0.000 0.239 461 G C 0.736 175.674 174.900 0.064 0.000 1.084 461 G CA -0.231 44.839 45.100 -0.050 0.000 0.784 461 G HN 0.557 nan 8.290 nan 0.000 0.540 462 L N 0.038 121.342 121.223 0.135 0.000 3.069 462 L HA 0.443 4.781 4.340 -0.002 0.000 0.271 462 L C -0.107 176.990 176.870 0.378 0.000 1.201 462 L CA -0.561 54.422 54.840 0.240 0.000 1.015 462 L CB 0.052 42.265 42.059 0.257 0.000 1.371 462 L HN -0.096 nan 8.230 nan 0.000 0.574 463 F N 2.528 122.551 119.950 0.121 0.000 2.607 463 F HA 0.139 4.664 4.527 -0.002 0.000 0.374 463 F C 1.199 177.064 175.800 0.109 0.000 1.104 463 F CA -0.895 57.176 58.000 0.119 0.000 1.296 463 F CB 0.502 39.541 39.000 0.065 0.000 1.085 463 F HN -0.014 nan 8.300 nan 0.000 0.584 464 A N 3.832 126.772 122.820 0.200 0.000 2.347 464 A HA 0.526 4.844 4.320 -0.002 0.000 0.287 464 A C 0.232 177.881 177.584 0.108 0.000 1.199 464 A CA 0.073 52.194 52.037 0.140 0.000 0.851 464 A CB 0.147 19.211 19.000 0.107 0.000 1.118 464 A HN 0.840 nan 8.150 nan 0.000 0.525 465 D N 0.420 120.889 120.400 0.114 0.000 4.189 465 D HA -0.079 4.560 4.640 -0.002 0.000 0.232 465 D C -0.709 175.641 176.300 0.083 0.000 1.355 465 D CA 0.003 54.055 54.000 0.087 0.000 0.601 465 D CB -0.646 40.194 40.800 0.067 0.000 3.138 465 D HN 0.524 nan 8.370 nan 0.000 0.307 466 D N 1.220 121.669 120.400 0.082 0.000 2.478 466 D HA 0.657 5.296 4.640 -0.002 0.000 0.263 466 D C 0.131 176.467 176.300 0.061 0.000 1.153 466 D CA 0.956 54.995 54.000 0.066 0.000 1.038 466 D CB 1.407 42.241 40.800 0.056 0.000 1.120 466 D HN 0.529 nan 8.370 nan 0.000 0.564 467 E N 0.000 120.229 120.200 0.048 0.000 2.725 467 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 467 E CA 0.000 nan 56.400 nan 0.000 0.976 467 E CB 0.000 nan 29.700 nan 0.000 0.812 467 E HN 0.000 nan 8.360 nan 0.000 0.440