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 3mca_1_A DATA FIRST_RESID 155 DATA SEQUENCE KKQNPTDLVS VPEIFEQSNP KPVVHLVVTG HVDSGKSTML GRIMFELGEI DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXIGDAPG HRDFISGMIA XXXXXXXAVL VVDSSQNNFE RGFLENGQTR DATA SEQUENCE EHAYLLRALG ISEIVVSVNK LDLMSWSEDR FQEIKNIVSD FLIKMVGFKT DATA SEQUENCE SNVHFVPISA ISGTNLIQKD SSDLYKWYKG PTLLSALDQL VPPEKPYRKP DATA SEQUENCE LRLSIDDVYR SPRSVTVTGR VEAGNVQVNQ VLYDVSSQED AYVKNVIRNS DATA SEQUENCE DPSSTWAVAG DTVTLQLADI EVNQLRPGDI LSNYENPVRR VRSFVAEIQT DATA SEQUENCE FDIHGPILSG STLVLHLGRT VTSVSLKIVT VNNKRSRHIA SRKRALVRIS DATA SEQUENCE FLDGLFPLCL AEECPALGRF ILRRSGDTVA AGIVKELC 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 155 K HA 0.000 nan 4.320 nan 0.000 0.191 155 K C 0.000 176.603 176.600 0.004 0.000 0.988 155 K CA 0.000 56.289 56.287 0.003 0.000 0.838 155 K CB 0.000 32.503 32.500 0.004 0.000 1.064 156 K N 1.913 122.318 120.400 0.009 0.000 2.258 156 K HA 0.151 4.473 4.320 0.003 0.000 0.264 156 K C -0.540 176.060 176.600 -0.001 0.000 1.007 156 K CA 0.134 56.429 56.287 0.013 0.000 0.941 156 K CB 0.698 33.217 32.500 0.032 0.000 0.966 156 K HN -0.059 nan 8.250 nan 0.000 0.480 157 Q N 1.289 121.088 119.800 -0.002 0.000 2.310 157 Q HA 0.299 4.640 4.340 0.003 0.000 0.270 157 Q C -0.942 175.038 176.000 -0.033 0.000 1.025 157 Q CA -0.591 55.198 55.803 -0.024 0.000 0.772 157 Q CB 0.916 29.647 28.738 -0.013 0.000 1.253 157 Q HN 0.395 nan 8.270 nan 0.000 0.450 158 N N 3.410 122.049 118.700 -0.102 0.000 2.444 158 N HA 0.123 4.865 4.740 0.003 0.000 0.255 158 N C -1.505 173.950 175.510 -0.092 0.000 1.255 158 N CA -1.089 51.858 53.050 -0.172 0.000 0.933 158 N CB 0.377 38.578 38.487 -0.476 0.000 1.143 158 N HN 0.504 nan 8.380 nan 0.000 0.453 159 P HA -0.228 nan 4.420 nan 0.000 0.217 159 P C 0.863 178.208 177.300 0.075 0.000 0.876 159 P CA 1.622 64.745 63.100 0.038 0.000 1.034 159 P CB -0.446 31.277 31.700 0.039 0.000 0.655 160 T N -2.812 111.783 114.554 0.068 0.000 2.850 160 T HA 0.249 4.601 4.350 0.003 0.000 0.269 160 T C 0.219 174.993 174.700 0.125 0.000 1.075 160 T CA -0.648 61.483 62.100 0.052 0.000 0.987 160 T CB 0.021 68.883 68.868 -0.009 0.000 1.889 160 T HN -0.101 nan 8.240 nan 0.000 0.584 161 D N 0.359 120.817 120.400 0.097 0.000 2.368 161 D HA 0.343 4.985 4.640 0.003 0.000 0.240 161 D C 0.685 177.039 176.300 0.090 0.000 1.169 161 D CA -0.148 53.917 54.000 0.110 0.000 0.906 161 D CB 0.760 41.608 40.800 0.080 0.000 1.187 161 D HN 0.401 nan 8.370 nan 0.000 0.435 162 L N 0.485 121.761 121.223 0.088 0.000 2.603 162 L HA 0.119 4.461 4.340 0.003 0.000 0.173 162 L C 0.148 177.040 176.870 0.036 0.000 1.087 162 L CA -0.213 54.659 54.840 0.054 0.000 1.011 162 L CB 0.317 42.405 42.059 0.047 0.000 1.695 162 L HN 0.125 nan 8.230 nan 0.000 0.494 163 V N 0.441 120.369 119.914 0.024 0.000 2.276 163 V HA 0.310 4.432 4.120 0.003 0.000 0.268 163 V C -0.100 176.002 176.094 0.013 0.000 1.032 163 V CA -0.272 62.038 62.300 0.016 0.000 0.810 163 V CB 0.232 32.061 31.823 0.009 0.000 1.060 163 V HN 0.783 nan 8.190 nan 0.000 0.446 164 S N 3.365 119.074 115.700 0.016 0.000 2.841 164 S HA 0.805 5.277 4.470 0.003 0.000 0.274 164 S C 0.204 174.802 174.600 -0.003 0.000 1.044 164 S CA -0.225 57.982 58.200 0.012 0.000 0.952 164 S CB 1.652 64.868 63.200 0.026 0.000 1.331 164 S HN 0.893 nan 8.310 nan 0.000 0.610 165 V N -0.908 118.997 119.914 -0.014 0.000 3.134 165 V HA 0.823 4.945 4.120 0.003 0.000 0.313 165 V C -2.917 173.134 176.094 -0.071 0.000 1.069 165 V CA -1.999 60.271 62.300 -0.050 0.000 1.048 165 V CB 0.298 32.077 31.823 -0.074 0.000 1.119 165 V HN 0.831 nan 8.190 nan 0.000 0.461 166 P HA 0.413 nan 4.420 nan 0.000 0.304 166 P C -1.132 176.031 177.300 -0.228 0.000 1.365 166 P CA -0.634 62.396 63.100 -0.117 0.000 0.935 166 P CB 0.936 32.590 31.700 -0.078 0.000 1.091 167 E N 1.676 121.729 120.200 -0.244 0.000 3.359 167 E HA -0.167 4.185 4.350 0.003 0.000 0.219 167 E C -0.071 176.285 176.600 -0.407 0.000 1.052 167 E CA 0.608 56.773 56.400 -0.392 0.000 0.906 167 E CB -1.157 28.446 29.700 -0.161 0.000 0.939 167 E HN 0.397 nan 8.360 nan 0.000 0.543 168 I N 3.536 123.714 120.570 -0.653 0.000 3.837 168 I HA 0.116 4.288 4.170 0.003 0.000 0.332 168 I C 0.567 176.527 176.117 -0.262 0.000 1.484 168 I CA -0.275 60.776 61.300 -0.416 0.000 1.223 168 I CB -0.191 37.582 38.000 -0.379 0.000 1.257 168 I HN 0.682 nan 8.210 nan 0.000 0.421 169 F N 1.094 120.817 119.950 -0.377 0.000 2.095 169 F HA -0.275 4.254 4.527 0.004 0.000 0.298 169 F C 2.120 177.826 175.800 -0.157 0.000 1.104 169 F CA 1.637 59.537 58.000 -0.167 0.000 1.232 169 F CB 0.294 39.092 39.000 -0.337 0.000 0.987 169 F HN 0.227 nan 8.300 nan 0.000 0.475 170 E N -0.001 120.065 120.200 -0.223 0.000 2.171 170 E HA -0.306 4.046 4.350 0.003 0.000 0.197 170 E C 2.083 178.579 176.600 -0.173 0.000 0.997 170 E CA 1.285 57.542 56.400 -0.239 0.000 0.810 170 E CB -0.197 29.433 29.700 -0.117 0.000 0.738 170 E HN 0.570 nan 8.360 nan 0.000 0.467 171 Q N -0.015 119.713 119.800 -0.120 0.000 2.082 171 Q HA -0.160 4.182 4.340 0.003 0.000 0.211 171 Q C 0.884 176.835 176.000 -0.081 0.000 1.002 171 Q CA 1.120 56.876 55.803 -0.078 0.000 0.868 171 Q CB -0.111 28.599 28.738 -0.047 0.000 0.931 171 Q HN 0.012 nan 8.270 nan 0.000 0.414 172 S N 0.926 116.569 115.700 -0.096 0.000 2.592 172 S HA 0.157 4.629 4.470 0.003 0.000 0.305 172 S C -0.761 173.720 174.600 -0.197 0.000 1.118 172 S CA -0.458 57.682 58.200 -0.099 0.000 1.075 172 S CB -0.250 62.931 63.200 -0.030 0.000 1.107 172 S HN 0.233 nan 8.310 nan 0.000 0.503 173 N N 5.383 123.986 118.700 -0.163 0.000 2.211 173 N HA 0.001 4.743 4.740 0.003 0.000 0.283 173 N C -2.307 173.072 175.510 -0.219 0.000 1.393 173 N CA -0.031 52.910 53.050 -0.181 0.000 0.954 173 N CB 0.297 38.715 38.487 -0.116 0.000 1.349 173 N HN 0.463 nan 8.380 nan 0.000 0.491 174 P HA 0.255 nan 4.420 nan 0.000 0.290 174 P C -1.061 176.142 177.300 -0.162 0.000 1.275 174 P CA -0.649 62.235 63.100 -0.359 0.000 0.841 174 P CB 1.164 32.304 31.700 -0.934 0.000 1.042 175 K N 2.093 122.448 120.400 -0.076 0.000 2.123 175 K HA 0.519 4.841 4.320 0.003 0.000 0.259 175 K C -2.318 174.284 176.600 0.003 0.000 0.960 175 K CA -2.099 54.166 56.287 -0.036 0.000 0.872 175 K CB -0.015 32.458 32.500 -0.045 0.000 1.079 175 K HN 0.321 nan 8.250 nan 0.000 0.440 176 P HA -0.020 nan 4.420 nan 0.000 0.265 176 P C -0.468 176.776 177.300 -0.094 0.000 1.193 176 P CA -0.306 62.800 63.100 0.010 0.000 0.765 176 P CB 0.493 32.184 31.700 -0.014 0.000 0.823 177 V N 4.754 124.628 119.914 -0.067 0.000 2.334 177 V HA 0.106 4.228 4.120 0.003 0.000 0.267 177 V C 0.736 176.633 176.094 -0.327 0.000 1.040 177 V CA -0.577 61.605 62.300 -0.196 0.000 0.866 177 V CB 1.228 32.987 31.823 -0.106 0.000 1.019 177 V HN 0.443 nan 8.190 nan 0.000 0.468 178 V N 5.897 125.583 119.914 -0.380 0.000 2.567 178 V HA 0.509 4.631 4.120 0.003 0.000 0.289 178 V C -0.211 175.727 176.094 -0.261 0.000 1.049 178 V CA -0.267 61.881 62.300 -0.253 0.000 0.969 178 V CB 1.237 32.996 31.823 -0.107 0.000 0.995 178 V HN 0.817 nan 8.190 nan 0.000 0.471 179 H N 6.129 125.248 119.070 0.082 0.000 2.488 179 H HA 0.591 5.149 4.556 0.004 0.000 0.322 179 H C -0.854 174.535 175.328 0.102 0.000 1.078 179 H CA -0.392 55.709 56.048 0.088 0.000 1.260 179 H CB 1.760 31.558 29.762 0.060 0.000 1.425 179 H HN 0.478 nan 8.280 nan 0.000 0.471 180 L N 2.488 123.833 121.223 0.203 0.000 2.323 180 L HA 0.398 4.740 4.340 0.003 0.000 0.265 180 L C -0.392 176.541 176.870 0.106 0.000 1.012 180 L CA -0.988 53.936 54.840 0.140 0.000 0.820 180 L CB 2.249 44.379 42.059 0.118 0.000 1.334 180 L HN 0.443 nan 8.230 nan 0.000 0.427 181 V N 1.196 121.153 119.914 0.072 0.000 2.656 181 V HA 0.810 4.932 4.120 0.003 0.000 0.307 181 V C -1.372 174.743 176.094 0.036 0.000 1.051 181 V CA -0.525 61.800 62.300 0.041 0.000 0.893 181 V CB 2.162 33.990 31.823 0.008 0.000 0.999 181 V HN 0.381 nan 8.190 nan 0.000 0.426 182 V N 5.894 125.827 119.914 0.031 0.000 2.384 182 V HA 0.684 4.805 4.120 0.003 0.000 0.287 182 V C 0.550 176.676 176.094 0.054 0.000 1.020 182 V CA 0.360 62.682 62.300 0.037 0.000 0.850 182 V CB 1.582 33.424 31.823 0.032 0.000 0.987 182 V HN 1.215 nan 8.190 nan 0.000 0.436 183 T N 1.204 115.807 114.554 0.082 0.000 2.927 183 T HA 0.986 5.338 4.350 0.003 0.000 0.286 183 T C 0.014 174.788 174.700 0.124 0.000 1.040 183 T CA -0.358 61.833 62.100 0.151 0.000 1.010 183 T CB 2.105 71.112 68.868 0.233 0.000 1.177 183 T HN 1.669 nan 8.240 nan 0.000 0.546 184 G N -0.389 108.491 108.800 0.133 0.000 2.317 184 G HA2 0.203 4.165 3.960 0.003 0.000 0.445 184 G HA3 0.203 4.165 3.960 0.003 0.000 0.445 184 G C -0.917 174.035 174.900 0.088 0.000 1.486 184 G CA -0.931 44.232 45.100 0.106 0.000 0.991 184 G HN 1.134 nan 8.290 nan 0.000 0.660 185 H N -0.492 118.580 119.070 0.004 0.000 2.871 185 H HA 0.124 4.682 4.556 0.003 0.000 0.377 185 H C 1.811 177.125 175.328 -0.024 0.000 1.307 185 H CA 1.104 57.136 56.048 -0.026 0.000 1.449 185 H CB 1.194 30.931 29.762 -0.042 0.000 1.452 185 H HN 0.236 nan 8.280 nan 0.000 0.619 186 V N 1.881 121.611 119.914 -0.307 0.000 2.626 186 V HA -0.175 3.947 4.120 0.003 0.000 0.252 186 V C 1.447 177.563 176.094 0.037 0.000 1.067 186 V CA 1.954 64.182 62.300 -0.120 0.000 1.081 186 V CB -0.250 31.460 31.823 -0.187 0.000 0.686 186 V HN 0.684 nan 8.190 nan 0.000 0.468 187 D N -0.164 120.368 120.400 0.220 0.000 2.367 187 D HA 0.069 4.711 4.640 0.003 0.000 0.207 187 D C 1.237 177.564 176.300 0.045 0.000 1.034 187 D CA 0.455 54.514 54.000 0.099 0.000 0.861 187 D CB 0.234 41.049 40.800 0.024 0.000 0.943 187 D HN 0.572 nan 8.370 nan 0.000 0.515 188 S N -0.030 115.726 115.700 0.094 0.000 2.568 188 S HA 0.193 4.665 4.470 0.003 0.000 0.282 188 S C 1.336 175.971 174.600 0.057 0.000 1.338 188 S CA -0.194 58.057 58.200 0.085 0.000 1.045 188 S CB 1.387 64.652 63.200 0.109 0.000 0.873 188 S HN 0.129 nan 8.310 nan 0.000 0.516 189 G N 1.074 109.902 108.800 0.047 0.000 3.318 189 G HA2 -0.028 3.934 3.960 0.003 0.000 0.230 189 G HA3 -0.028 3.934 3.960 0.003 0.000 0.230 189 G C 1.063 175.982 174.900 0.032 0.000 1.317 189 G CA -0.309 44.810 45.100 0.031 0.000 1.197 189 G HN 0.767 nan 8.290 nan 0.000 0.514 190 K N 0.534 120.958 120.400 0.039 0.000 2.034 190 K HA -0.184 4.138 4.320 0.003 0.000 0.214 190 K C 2.420 179.037 176.600 0.027 0.000 1.051 190 K CA 1.827 58.136 56.287 0.037 0.000 0.931 190 K CB -0.480 32.045 32.500 0.043 0.000 0.715 190 K HN 0.307 nan 8.250 nan 0.000 0.446 191 S N -0.325 115.387 115.700 0.020 0.000 2.368 191 S HA -0.101 4.371 4.470 0.003 0.000 0.225 191 S C 1.792 176.400 174.600 0.014 0.000 1.030 191 S CA 1.968 60.176 58.200 0.015 0.000 0.999 191 S CB -0.277 62.927 63.200 0.006 0.000 0.844 191 S HN 0.527 nan 8.310 nan 0.000 0.459 192 T N 2.174 116.734 114.554 0.011 0.000 2.777 192 T HA -0.078 4.274 4.350 0.003 0.000 0.266 192 T C 1.800 176.512 174.700 0.020 0.000 1.040 192 T CA 1.476 63.580 62.100 0.007 0.000 1.141 192 T CB -0.362 68.507 68.868 0.001 0.000 0.868 192 T HN 0.419 nan 8.240 nan 0.000 0.444 193 M N 0.698 120.313 119.600 0.026 0.000 2.073 193 M HA -0.132 4.350 4.480 0.003 0.000 0.258 193 M C 2.037 178.355 176.300 0.030 0.000 1.070 193 M CA 1.808 57.126 55.300 0.030 0.000 1.103 193 M CB -0.372 32.244 32.600 0.027 0.000 1.321 193 M HN 0.228 nan 8.290 nan 0.000 0.405 194 L N -0.596 120.643 121.223 0.027 0.000 2.017 194 L HA -0.112 4.230 4.340 0.003 0.000 0.208 194 L C 2.690 179.588 176.870 0.046 0.000 1.073 194 L CA 1.401 56.259 54.840 0.030 0.000 0.745 194 L CB -1.355 40.721 42.059 0.029 0.000 0.894 194 L HN 0.498 nan 8.230 nan 0.000 0.432 195 G N -0.284 108.542 108.800 0.045 0.000 2.442 195 G HA2 -0.331 3.631 3.960 0.003 0.000 0.219 195 G HA3 -0.331 3.631 3.960 0.003 0.000 0.219 195 G C 1.727 176.687 174.900 0.101 0.000 1.141 195 G CA 0.919 46.054 45.100 0.058 0.000 0.763 195 G HN 0.198 nan 8.290 nan 0.000 0.554 196 R N 0.282 120.835 120.500 0.088 0.000 2.115 196 R HA 0.195 4.537 4.340 0.003 0.000 0.226 196 R C 2.437 178.837 176.300 0.166 0.000 1.100 196 R CA 0.717 56.904 56.100 0.144 0.000 0.980 196 R CB -0.440 29.916 30.300 0.094 0.000 0.875 196 R HN 0.449 nan 8.270 nan 0.000 0.445 197 I N -0.014 120.614 120.570 0.096 0.000 2.202 197 I HA -0.280 3.892 4.170 0.003 0.000 0.242 197 I C 1.821 177.984 176.117 0.076 0.000 1.091 197 I CA 0.987 62.326 61.300 0.064 0.000 1.368 197 I CB -0.271 37.742 38.000 0.021 0.000 1.058 197 I HN 0.152 nan 8.210 nan 0.000 0.410 198 M N 0.166 119.820 119.600 0.092 0.000 2.073 198 M HA -0.262 4.220 4.480 0.003 0.000 0.258 198 M C 2.500 178.867 176.300 0.111 0.000 1.070 198 M CA 2.019 57.374 55.300 0.092 0.000 1.103 198 M CB -1.636 31.022 32.600 0.097 0.000 1.321 198 M HN 0.236 nan 8.290 nan 0.000 0.405 199 F N 1.407 121.366 119.950 0.014 0.000 2.095 199 F HA -0.194 4.335 4.527 0.003 0.000 0.298 199 F C 2.244 178.052 175.800 0.013 0.000 1.104 199 F CA 1.877 59.886 58.000 0.014 0.000 1.232 199 F CB -0.302 38.706 39.000 0.013 0.000 0.987 199 F HN 0.258 nan 8.300 nan 0.000 0.475 200 E N -0.233 119.922 120.200 -0.074 0.000 2.107 200 E HA -0.147 4.205 4.350 0.003 0.000 0.191 200 E C 2.013 178.520 176.600 -0.156 0.000 0.982 200 E CA 0.791 57.080 56.400 -0.185 0.000 0.809 200 E CB -0.225 29.476 29.700 0.000 0.000 0.756 200 E HN 0.266 nan 8.360 nan 0.000 0.459 201 L N 0.420 121.600 121.223 -0.073 0.000 2.362 201 L HA -0.034 4.308 4.340 0.003 0.000 0.219 201 L C 2.191 179.015 176.870 -0.078 0.000 1.134 201 L CA 1.301 56.111 54.840 -0.051 0.000 0.807 201 L CB -1.068 40.988 42.059 -0.004 0.000 0.927 201 L HN 0.124 nan 8.230 nan 0.000 0.447 202 G N -1.045 107.675 108.800 -0.134 0.000 2.408 202 G HA2 -0.120 3.842 3.960 0.003 0.000 0.217 202 G HA3 -0.120 3.842 3.960 0.003 0.000 0.217 202 G C 0.772 175.560 174.900 -0.187 0.000 1.150 202 G CA 0.052 45.061 45.100 -0.150 0.000 0.776 202 G HN 0.373 nan 8.290 nan 0.000 0.542 203 E N -0.021 120.014 120.200 -0.276 0.000 2.392 203 E HA 0.426 4.778 4.350 0.003 0.000 0.256 203 E C 0.657 177.189 176.600 -0.113 0.000 1.145 203 E CA -0.373 55.909 56.400 -0.197 0.000 0.929 203 E CB 1.205 30.770 29.700 -0.225 0.000 0.998 203 E HN 0.322 nan 8.360 nan 0.000 0.442 260 G N 1.825 110.654 108.800 0.048 0.000 3.380 260 G HA2 -0.023 3.939 3.960 0.003 0.000 0.685 260 G HA3 -0.023 3.939 3.960 0.003 0.000 0.685 260 G C -1.288 173.651 174.900 0.065 0.000 1.136 260 G CA -0.289 44.843 45.100 0.054 0.000 1.011 260 G HN 0.243 nan 8.290 nan 0.000 0.471 261 D N 0.452 120.892 120.400 0.066 0.000 2.788 261 D HA 0.731 5.373 4.640 0.003 0.000 0.247 261 D C 0.138 176.490 176.300 0.085 0.000 1.236 261 D CA 0.710 54.755 54.000 0.076 0.000 0.898 261 D CB 1.704 42.541 40.800 0.060 0.000 1.401 261 D HN 0.967 nan 8.370 nan 0.000 0.549 262 A N 3.248 126.143 122.820 0.125 0.000 2.343 262 A HA 0.853 5.175 4.320 0.003 0.000 0.316 262 A C -2.733 174.969 177.584 0.197 0.000 1.104 262 A CA -1.474 50.647 52.037 0.142 0.000 0.768 262 A CB 1.513 20.590 19.000 0.129 0.000 1.213 262 A HN 0.322 nan 8.150 nan 0.000 0.456 263 P HA 0.619 nan 4.420 nan 0.000 0.301 263 P C 0.319 177.707 177.300 0.147 0.000 1.361 263 P CA -0.226 62.954 63.100 0.134 0.000 0.994 263 P CB 2.435 34.179 31.700 0.073 0.000 1.234 264 G N 0.457 109.351 108.800 0.157 0.000 2.887 264 G HA2 0.133 4.095 3.960 0.003 0.000 0.210 264 G HA3 0.133 4.095 3.960 0.003 0.000 0.210 264 G C 0.046 174.979 174.900 0.054 0.000 1.964 264 G CA 0.059 45.179 45.100 0.033 0.000 0.738 264 G HN 0.605 nan 8.290 nan 0.000 0.790 265 H N -0.488 118.615 119.070 0.054 0.000 2.674 265 H HA 0.452 5.010 4.556 0.003 0.000 0.274 265 H C 0.633 175.934 175.328 -0.044 0.000 1.121 265 H CA -0.410 55.640 56.048 0.002 0.000 1.132 265 H CB 1.136 30.902 29.762 0.006 0.000 1.606 265 H HN -0.020 nan 8.280 nan 0.000 0.558 266 R N 0.584 121.076 120.500 -0.013 0.000 2.939 266 R HA 0.225 4.567 4.340 0.003 0.000 0.254 266 R C -1.155 174.904 176.300 -0.402 0.000 1.123 266 R CA -0.784 55.156 56.100 -0.267 0.000 1.020 266 R CB 1.643 31.637 30.300 -0.509 0.000 1.206 266 R HN 0.107 nan 8.270 nan 0.000 0.491 267 D N 1.147 121.213 120.400 -0.556 0.000 2.492 267 D HA 0.213 4.855 4.640 0.003 0.000 0.248 267 D C -1.366 174.623 176.300 -0.519 0.000 1.101 267 D CA -0.324 53.459 54.000 -0.362 0.000 0.840 267 D CB 0.909 41.614 40.800 -0.159 0.000 1.209 267 D HN 0.230 nan 8.370 nan 0.000 0.524 268 F N 4.180 124.111 119.950 -0.032 0.000 2.332 268 F HA 0.409 4.937 4.527 0.003 0.000 0.368 268 F C 0.650 176.428 175.800 -0.037 0.000 1.110 268 F CA -0.755 57.219 58.000 -0.044 0.000 1.087 268 F CB 1.117 40.103 39.000 -0.023 0.000 1.235 268 F HN 0.158 nan 8.300 nan 0.000 0.470 269 I N 3.353 123.948 120.570 0.042 0.000 2.301 269 I HA 0.165 4.337 4.170 0.003 0.000 0.292 269 I C 0.354 176.543 176.117 0.119 0.000 1.046 269 I CA -0.289 61.048 61.300 0.061 0.000 1.282 269 I CB 0.769 38.785 38.000 0.027 0.000 1.409 269 I HN 0.554 nan 8.210 nan 0.000 0.484 270 S N 5.192 120.964 115.700 0.120 0.000 2.578 270 S HA 0.858 5.330 4.470 0.003 0.000 0.283 270 S C -0.144 174.513 174.600 0.094 0.000 1.195 270 S CA -0.356 57.909 58.200 0.109 0.000 1.050 270 S CB 2.075 65.323 63.200 0.081 0.000 1.012 270 S HN 0.758 nan 8.310 nan 0.000 0.511 271 G N 1.872 110.723 108.800 0.085 0.000 2.870 271 G HA2 0.642 4.604 3.960 0.003 0.000 0.299 271 G HA3 0.642 4.604 3.960 0.003 0.000 0.299 271 G C -1.434 173.486 174.900 0.034 0.000 1.324 271 G CA -0.835 44.303 45.100 0.064 0.000 0.808 271 G HN 0.640 nan 8.290 nan 0.000 0.535 272 M N -0.039 119.571 119.600 0.016 0.000 2.591 272 M HA 0.647 5.129 4.480 0.003 0.000 0.306 272 M C -1.362 174.916 176.300 -0.037 0.000 1.190 272 M CA -0.561 54.731 55.300 -0.013 0.000 0.889 272 M CB 1.914 34.512 32.600 -0.004 0.000 1.728 272 M HN 0.388 nan 8.290 nan 0.000 0.458 273 I N 1.493 122.007 120.570 -0.094 0.000 2.608 273 I HA 0.549 4.720 4.170 0.003 0.000 0.280 273 I C -1.061 174.920 176.117 -0.227 0.000 1.186 273 I CA -0.069 61.158 61.300 -0.122 0.000 1.081 273 I CB 1.544 39.485 38.000 -0.099 0.000 1.272 273 I HN 0.837 nan 8.210 nan 0.000 0.460 283 V N 2.643 122.540 119.914 -0.028 0.000 3.121 283 V HA 0.272 4.394 4.120 0.003 0.000 0.263 283 V C 0.012 176.166 176.094 0.099 0.000 1.795 283 V CA -0.330 62.003 62.300 0.055 0.000 0.979 283 V CB 1.995 33.860 31.823 0.070 0.000 1.335 283 V HN 0.946 nan 8.190 nan 0.000 0.462 284 L N 1.991 123.312 121.223 0.162 0.000 2.347 284 L HA 0.384 4.726 4.340 0.003 0.000 0.196 284 L C 0.479 177.420 176.870 0.118 0.000 1.072 284 L CA 0.889 55.811 54.840 0.137 0.000 0.817 284 L CB 0.302 42.455 42.059 0.158 0.000 1.029 284 L HN 0.634 nan 8.230 nan 0.000 0.478 285 V N -3.403 116.583 119.914 0.120 0.000 3.119 285 V HA 0.806 4.928 4.120 0.003 0.000 0.311 285 V C -0.725 175.418 176.094 0.083 0.000 1.259 285 V CA -0.810 61.547 62.300 0.095 0.000 1.067 285 V CB 2.252 34.123 31.823 0.080 0.000 1.123 285 V HN -0.151 nan 8.190 nan 0.000 0.463 286 V N 0.382 120.326 119.914 0.050 0.000 3.188 286 V HA 0.759 4.881 4.120 0.003 0.000 0.305 286 V C -2.307 173.786 176.094 -0.001 0.000 1.232 286 V CA -0.059 62.265 62.300 0.040 0.000 1.043 286 V CB 2.300 34.164 31.823 0.068 0.000 1.068 286 V HN 1.339 nan 8.190 nan 0.000 0.439 287 D N 2.281 122.684 120.400 0.004 0.000 2.934 287 D HA 0.388 5.030 4.640 0.003 0.000 0.230 287 D C -1.088 175.220 176.300 0.014 0.000 1.204 287 D CA -0.323 53.666 54.000 -0.017 0.000 0.873 287 D CB 2.105 42.886 40.800 -0.032 0.000 1.645 287 D HN 0.550 nan 8.370 nan 0.000 0.502 288 S N 0.512 116.216 115.700 0.008 0.000 2.508 288 S HA 0.568 5.040 4.470 0.003 0.000 0.284 288 S C -0.317 174.307 174.600 0.041 0.000 1.192 288 S CA -0.397 57.831 58.200 0.046 0.000 1.070 288 S CB 0.653 63.886 63.200 0.056 0.000 1.004 288 S HN 0.563 nan 8.310 nan 0.000 0.493 289 S N 3.350 119.089 115.700 0.065 0.000 2.536 289 S HA 0.866 5.338 4.470 0.003 0.000 0.298 289 S C -1.090 173.569 174.600 0.099 0.000 1.083 289 S CA -0.711 57.535 58.200 0.076 0.000 0.995 289 S CB 1.783 65.022 63.200 0.066 0.000 1.058 289 S HN 0.793 nan 8.310 nan 0.000 0.488 290 Q N 1.282 121.151 119.800 0.115 0.000 2.814 290 Q HA 0.670 5.012 4.340 0.003 0.000 0.322 290 Q C -1.331 174.761 176.000 0.154 0.000 0.888 290 Q CA -0.825 55.063 55.803 0.142 0.000 0.768 290 Q CB 0.141 28.967 28.738 0.146 0.000 1.443 290 Q HN 0.679 nan 8.270 nan 0.000 0.497 291 N N -0.532 118.304 118.700 0.226 0.000 2.469 291 N HA 0.542 5.284 4.740 0.003 0.000 0.286 291 N C -1.542 174.119 175.510 0.253 0.000 1.275 291 N CA -0.686 52.513 53.050 0.248 0.000 0.790 291 N CB 1.382 40.024 38.487 0.258 0.000 1.446 291 N HN 0.577 nan 8.380 nan 0.000 0.501 292 N N 1.454 120.272 118.700 0.197 0.000 2.621 292 N HA 0.354 5.096 4.740 0.003 0.000 0.237 292 N C -1.204 174.390 175.510 0.140 0.000 0.997 292 N CA -0.248 52.832 53.050 0.049 0.000 0.918 292 N CB 0.013 38.493 38.487 -0.011 0.000 1.122 292 N HN 0.528 nan 8.380 nan 0.000 0.510 293 F N -1.231 118.694 119.950 -0.043 0.000 3.012 293 F HA 0.551 5.080 4.527 0.003 0.000 0.346 293 F C 0.083 175.862 175.800 -0.035 0.000 1.239 293 F CA -1.246 56.731 58.000 -0.038 0.000 1.028 293 F CB 0.553 39.529 39.000 -0.040 0.000 1.497 293 F HN -0.133 nan 8.300 nan 0.000 0.521 294 E N 1.512 121.781 120.200 0.116 0.000 1.775 294 E HA 0.077 4.429 4.350 0.003 0.000 0.266 294 E C 0.587 177.097 176.600 -0.151 0.000 1.191 294 E CA -0.146 56.243 56.400 -0.018 0.000 1.048 294 E CB 0.341 30.090 29.700 0.082 0.000 1.081 294 E HN 0.563 nan 8.360 nan 0.000 0.434 295 R N 1.875 122.128 120.500 -0.413 0.000 2.357 295 R HA -0.065 4.277 4.340 0.003 0.000 0.202 295 R C 1.600 177.710 176.300 -0.317 0.000 1.047 295 R CA 0.789 56.524 56.100 -0.608 0.000 1.034 295 R CB -0.538 29.423 30.300 -0.564 0.000 0.875 295 R HN 0.582 nan 8.270 nan 0.000 0.473 296 G N 0.837 109.472 108.800 -0.275 0.000 2.679 296 G HA2 -0.298 3.664 3.960 0.003 0.000 0.217 296 G HA3 -0.298 3.664 3.960 0.003 0.000 0.217 296 G C 1.125 175.877 174.900 -0.247 0.000 1.267 296 G CA 0.886 45.776 45.100 -0.349 0.000 0.799 296 G HN 0.236 nan 8.290 nan 0.000 0.606 297 F N 0.490 120.445 119.950 0.010 0.000 2.026 297 F HA 0.109 4.638 4.527 0.003 0.000 0.296 297 F C 1.194 177.013 175.800 0.033 0.000 1.133 297 F CA 0.391 58.407 58.000 0.026 0.000 1.188 297 F CB -1.048 37.976 39.000 0.039 0.000 0.968 297 F HN -0.071 nan 8.300 nan 0.000 0.476 298 L N 0.957 122.360 121.223 0.299 0.000 2.290 298 L HA 0.137 4.479 4.340 0.003 0.000 0.284 298 L C 0.385 177.340 176.870 0.142 0.000 1.078 298 L CA -0.441 54.520 54.840 0.202 0.000 0.815 298 L CB 0.409 42.589 42.059 0.202 0.000 1.162 298 L HN 0.088 nan 8.230 nan 0.000 0.435 299 E N 4.784 124.992 120.200 0.012 0.000 2.026 299 E HA -0.039 4.313 4.350 0.003 0.000 0.249 299 E C -0.512 176.059 176.600 -0.048 0.000 1.273 299 E CA 0.378 56.756 56.400 -0.036 0.000 0.991 299 E CB -0.180 29.445 29.700 -0.125 0.000 1.076 299 E HN 0.392 nan 8.360 nan 0.000 0.438 300 N N 2.208 120.908 118.700 -0.001 0.000 2.805 300 N HA 0.091 4.833 4.740 0.003 0.000 0.216 300 N C -0.266 175.259 175.510 0.025 0.000 1.447 300 N CA -0.076 52.975 53.050 0.003 0.000 0.785 300 N CB 1.246 39.763 38.487 0.050 0.000 1.458 300 N HN 0.430 nan 8.380 nan 0.000 0.547 301 G N -0.151 108.659 108.800 0.016 0.000 3.134 301 G HA2 0.269 4.231 3.960 0.003 0.000 0.158 301 G HA3 0.269 4.231 3.960 0.003 0.000 0.158 301 G C 0.162 175.049 174.900 -0.021 0.000 1.334 301 G CA 0.183 45.308 45.100 0.041 0.000 1.001 301 G HN 0.207 nan 8.290 nan 0.000 0.600 302 Q N -0.871 118.883 119.800 -0.076 0.000 2.110 302 Q HA 0.199 4.541 4.340 0.003 0.000 0.232 302 Q C 1.418 177.242 176.000 -0.293 0.000 0.810 302 Q CA -0.089 55.630 55.803 -0.139 0.000 1.083 302 Q CB 1.151 29.799 28.738 -0.150 0.000 1.193 302 Q HN 0.413 nan 8.270 nan 0.000 0.471 303 T N 0.489 114.924 114.554 -0.200 0.000 2.995 303 T HA -0.041 4.311 4.350 0.003 0.000 0.269 303 T C 1.637 176.334 174.700 -0.005 0.000 1.091 303 T CA 0.869 62.888 62.100 -0.135 0.000 1.128 303 T CB 0.110 68.966 68.868 -0.019 0.000 0.891 303 T HN 0.299 nan 8.240 nan 0.000 0.492 304 R N 0.997 121.479 120.500 -0.029 0.000 2.066 304 R HA 0.014 4.356 4.340 0.003 0.000 0.232 304 R C 2.339 178.864 176.300 0.376 0.000 1.131 304 R CA 0.896 57.032 56.100 0.060 0.000 0.955 304 R CB -0.230 30.060 30.300 -0.016 0.000 0.851 304 R HN 0.271 nan 8.270 nan 0.000 0.432 305 E N 0.705 121.069 120.200 0.273 0.000 2.153 305 E HA -0.159 4.193 4.350 0.003 0.000 0.194 305 E C 1.911 178.676 176.600 0.276 0.000 0.988 305 E CA 1.167 57.739 56.400 0.288 0.000 0.811 305 E CB -0.147 29.576 29.700 0.039 0.000 0.746 305 E HN 0.562 nan 8.360 nan 0.000 0.466 306 H N -0.263 118.871 119.070 0.106 0.000 2.319 306 H HA -0.117 4.441 4.556 0.003 0.000 0.299 306 H C 2.059 177.460 175.328 0.122 0.000 1.092 306 H CA 0.915 57.011 56.048 0.080 0.000 1.302 306 H CB 0.164 29.964 29.762 0.063 0.000 1.373 306 H HN 0.177 nan 8.280 nan 0.000 0.497 307 A N 0.771 123.764 122.820 0.289 0.000 1.908 307 A HA -0.221 4.101 4.320 0.003 0.000 0.218 307 A C 1.939 179.577 177.584 0.090 0.000 1.181 307 A CA 1.497 53.661 52.037 0.212 0.000 0.627 307 A CB -0.921 18.248 19.000 0.282 0.000 0.818 307 A HN 0.399 nan 8.150 nan 0.000 0.445 308 Y N -0.479 119.924 120.300 0.172 0.000 2.181 308 Y HA -0.138 4.415 4.550 0.004 0.000 0.288 308 Y C 2.293 178.284 175.900 0.151 0.000 1.146 308 Y CA 1.308 59.482 58.100 0.123 0.000 1.164 308 Y CB -0.395 38.176 38.460 0.184 0.000 0.982 308 Y HN 0.243 nan 8.280 nan 0.000 0.515 309 L N -0.432 120.960 121.223 0.283 0.000 2.046 309 L HA -0.233 4.109 4.340 0.003 0.000 0.208 309 L C 2.011 178.962 176.870 0.135 0.000 1.077 309 L CA 1.621 56.581 54.840 0.200 0.000 0.747 309 L CB -0.519 41.577 42.059 0.060 0.000 0.896 309 L HN 0.319 nan 8.230 nan 0.000 0.432 310 L N -0.720 120.567 121.223 0.107 0.000 2.083 310 L HA -0.229 4.113 4.340 0.003 0.000 0.209 310 L C 2.710 179.602 176.870 0.037 0.000 1.083 310 L CA 0.977 55.870 54.840 0.088 0.000 0.752 310 L CB -0.489 41.659 42.059 0.148 0.000 0.899 310 L HN 0.240 nan 8.230 nan 0.000 0.433 311 R N 0.405 120.864 120.500 -0.069 0.000 2.062 311 R HA -0.117 4.225 4.340 0.003 0.000 0.231 311 R C 2.424 178.665 176.300 -0.098 0.000 1.136 311 R CA 1.526 57.483 56.100 -0.238 0.000 0.948 311 R CB -0.538 29.522 30.300 -0.400 0.000 0.845 311 R HN 0.294 nan 8.270 nan 0.000 0.430 312 A N 0.695 123.508 122.820 -0.011 0.000 1.958 312 A HA -0.132 4.190 4.320 0.003 0.000 0.221 312 A C 1.243 178.785 177.584 -0.070 0.000 1.178 312 A CA 1.346 53.369 52.037 -0.024 0.000 0.642 312 A CB -0.667 18.376 19.000 0.071 0.000 0.816 312 A HN 0.265 nan 8.150 nan 0.000 0.453 313 L N -2.728 118.474 121.223 -0.034 0.000 2.777 313 L HA 0.323 4.665 4.340 0.003 0.000 0.195 313 L C 2.383 179.237 176.870 -0.027 0.000 1.190 313 L CA -0.077 54.731 54.840 -0.053 0.000 0.933 313 L CB -0.518 41.529 42.059 -0.019 0.000 1.758 313 L HN 0.304 nan 8.230 nan 0.000 0.515 314 G N 0.066 108.864 108.800 -0.002 0.000 2.459 314 G HA2 -0.157 3.805 3.960 0.003 0.000 0.217 314 G HA3 -0.157 3.805 3.960 0.003 0.000 0.217 314 G C 0.632 175.566 174.900 0.056 0.000 1.183 314 G CA 0.267 45.382 45.100 0.025 0.000 0.776 314 G HN 0.318 nan 8.290 nan 0.000 0.552 315 I N 1.976 122.600 120.570 0.089 0.000 3.015 315 I HA -0.078 4.094 4.170 0.003 0.000 0.309 315 I C 1.473 177.771 176.117 0.301 0.000 1.229 315 I CA 0.788 62.191 61.300 0.172 0.000 1.430 315 I CB 1.130 39.248 38.000 0.197 0.000 1.347 315 I HN 0.176 nan 8.210 nan 0.000 0.544 316 S N 3.532 119.413 115.700 0.302 0.000 2.524 316 S HA 0.239 4.711 4.470 0.003 0.000 0.222 316 S C 0.338 175.085 174.600 0.245 0.000 1.040 316 S CA -0.436 58.012 58.200 0.414 0.000 0.915 316 S CB 0.067 63.398 63.200 0.219 0.000 0.831 316 S HN 0.654 nan 8.310 nan 0.000 0.492 317 E N 1.523 121.771 120.200 0.080 0.000 2.145 317 E HA 0.530 4.882 4.350 0.003 0.000 0.270 317 E C -1.105 175.402 176.600 -0.156 0.000 0.906 317 E CA -0.345 56.016 56.400 -0.064 0.000 0.761 317 E CB 1.721 31.458 29.700 0.062 0.000 1.116 317 E HN 0.314 nan 8.360 nan 0.000 0.408 318 I N 2.387 122.738 120.570 -0.365 0.000 2.562 318 I HA 0.377 4.549 4.170 0.003 0.000 0.301 318 I C -0.252 175.770 176.117 -0.158 0.000 1.003 318 I CA -1.194 59.929 61.300 -0.293 0.000 1.127 318 I CB 1.972 39.689 38.000 -0.472 0.000 1.304 318 I HN 0.206 nan 8.210 nan 0.000 0.446 319 V N 5.783 125.628 119.914 -0.116 0.000 2.459 319 V HA 0.319 4.441 4.120 0.003 0.000 0.295 319 V C -0.128 175.869 176.094 -0.161 0.000 1.029 319 V CA -0.658 61.578 62.300 -0.106 0.000 0.874 319 V CB 2.098 33.883 31.823 -0.065 0.000 0.985 319 V HN 0.389 nan 8.190 nan 0.000 0.438 320 V N 3.664 123.423 119.914 -0.258 0.000 2.294 320 V HA 0.275 4.397 4.120 0.003 0.000 0.272 320 V C 0.476 176.575 176.094 0.008 0.000 1.027 320 V CA -0.268 61.907 62.300 -0.208 0.000 0.823 320 V CB 1.315 32.828 31.823 -0.516 0.000 1.030 320 V HN 0.882 nan 8.190 nan 0.000 0.457 321 S N 4.083 119.809 115.700 0.044 0.000 2.443 321 S HA 0.232 4.704 4.470 0.003 0.000 0.284 321 S C 0.160 174.851 174.600 0.150 0.000 1.206 321 S CA -0.259 57.999 58.200 0.096 0.000 1.074 321 S CB 0.697 63.933 63.200 0.059 0.000 0.963 321 S HN 0.489 nan 8.310 nan 0.000 0.501 322 V N 5.919 125.972 119.914 0.232 0.000 2.339 322 V HA 0.242 4.364 4.120 0.003 0.000 0.261 322 V C 0.402 176.607 176.094 0.185 0.000 1.058 322 V CA -0.739 61.718 62.300 0.262 0.000 0.897 322 V CB 0.355 32.456 31.823 0.464 0.000 1.052 322 V HN 0.668 nan 8.190 nan 0.000 0.480 323 N N 3.822 122.599 118.700 0.127 0.000 2.487 323 N HA 0.387 5.129 4.740 0.003 0.000 0.292 323 N C 0.211 175.738 175.510 0.028 0.000 1.108 323 N CA -0.501 52.595 53.050 0.076 0.000 0.956 323 N CB 0.839 39.367 38.487 0.068 0.000 1.176 323 N HN 0.590 nan 8.380 nan 0.000 0.484 324 K N 1.214 121.586 120.400 -0.046 0.000 3.251 324 K HA -0.157 4.165 4.320 0.003 0.000 0.282 324 K C 0.629 177.085 176.600 -0.240 0.000 1.201 324 K CA 0.197 56.406 56.287 -0.129 0.000 0.827 324 K CB -1.806 30.666 32.500 -0.047 0.000 1.286 324 K HN 0.522 nan 8.250 nan 0.000 0.503 325 L N 1.119 122.133 121.223 -0.348 0.000 2.201 325 L HA -0.184 4.158 4.340 0.003 0.000 0.212 325 L C 2.345 178.660 176.870 -0.926 0.000 1.105 325 L CA 1.779 56.357 54.840 -0.436 0.000 0.775 325 L CB -0.360 41.612 42.059 -0.145 0.000 0.913 325 L HN 0.385 nan 8.230 nan 0.000 0.440 326 D N 0.377 119.854 120.400 -1.537 0.000 2.190 326 D HA -0.263 4.379 4.640 0.003 0.000 0.200 326 D C 2.041 177.992 176.300 -0.583 0.000 0.992 326 D CA 1.377 54.539 54.000 -1.397 0.000 0.854 326 D CB -0.618 39.678 40.800 -0.841 0.000 0.936 326 D HN 0.344 nan 8.370 nan 0.000 0.462 327 L N -0.904 120.085 121.223 -0.390 0.000 2.275 327 L HA 0.001 4.343 4.340 0.003 0.000 0.215 327 L C 1.488 178.265 176.870 -0.154 0.000 1.119 327 L CA 0.616 55.335 54.840 -0.201 0.000 0.790 327 L CB -0.343 41.638 42.059 -0.130 0.000 0.919 327 L HN 0.010 nan 8.230 nan 0.000 0.443 328 M N -0.053 119.437 119.600 -0.183 0.000 2.866 328 M HA 0.172 4.654 4.480 0.003 0.000 0.319 328 M C 0.781 177.028 176.300 -0.088 0.000 1.244 328 M CA -0.137 55.100 55.300 -0.104 0.000 0.974 328 M CB -0.638 31.919 32.600 -0.072 0.000 1.291 328 M HN 0.227 nan 8.290 nan 0.000 0.513 329 S N -1.384 114.238 115.700 -0.130 0.000 3.477 329 S HA -0.210 4.262 4.470 0.003 0.000 0.371 329 S C -0.108 174.573 174.600 0.135 0.000 0.965 329 S CA 0.644 58.825 58.200 -0.033 0.000 1.239 329 S CB -2.852 60.371 63.200 0.038 0.000 0.918 329 S HN 0.779 nan 8.310 nan 0.000 0.498 330 W N -0.399 120.955 121.300 0.090 0.000 6.349 330 W HA -0.279 4.383 4.660 0.003 0.000 0.388 330 W C 0.765 177.459 176.519 0.291 0.000 1.429 330 W CA 0.595 58.044 57.345 0.173 0.000 1.047 330 W CB -2.596 26.936 29.460 0.119 0.000 2.567 330 W HN 1.056 nan 8.180 nan 0.000 1.594 331 S N -0.544 115.312 115.700 0.259 0.000 2.488 331 S HA 0.138 4.610 4.470 0.003 0.000 0.278 331 S C 1.116 175.669 174.600 -0.079 0.000 1.259 331 S CA 0.090 58.344 58.200 0.089 0.000 1.061 331 S CB 1.703 64.911 63.200 0.013 0.000 0.910 331 S HN 0.455 nan 8.310 nan 0.000 0.491 332 E N 2.236 122.139 120.200 -0.495 0.000 2.153 332 E HA -0.206 4.146 4.350 0.003 0.000 0.194 332 E C 0.679 177.029 176.600 -0.417 0.000 0.988 332 E CA 1.276 57.063 56.400 -1.021 0.000 0.811 332 E CB -0.035 28.717 29.700 -1.579 0.000 0.746 332 E HN 0.794 nan 8.360 nan 0.000 0.466 333 D N 0.020 120.261 120.400 -0.265 0.000 2.178 333 D HA -0.156 4.486 4.640 0.003 0.000 0.201 333 D C 2.019 178.248 176.300 -0.119 0.000 0.980 333 D CA 0.769 54.670 54.000 -0.164 0.000 0.842 333 D CB -0.110 40.614 40.800 -0.126 0.000 0.948 333 D HN 0.038 nan 8.370 nan 0.000 0.472 334 R N 0.102 120.552 120.500 -0.082 0.000 2.075 334 R HA -0.089 4.253 4.340 0.003 0.000 0.232 334 R C 2.063 178.355 176.300 -0.013 0.000 1.126 334 R CA 0.824 56.894 56.100 -0.050 0.000 0.963 334 R CB -1.064 29.222 30.300 -0.022 0.000 0.858 334 R HN 0.138 nan 8.270 nan 0.000 0.435 335 F N 0.990 120.868 119.950 -0.121 0.000 2.126 335 F HA -0.199 4.330 4.527 0.003 0.000 0.299 335 F C 1.931 177.645 175.800 -0.144 0.000 1.096 335 F CA 1.683 59.637 58.000 -0.077 0.000 1.255 335 F CB -0.132 38.865 39.000 -0.006 0.000 0.997 335 F HN 0.086 nan 8.300 nan 0.000 0.479 336 Q N 0.386 120.064 119.800 -0.204 0.000 2.083 336 Q HA -0.215 4.127 4.340 0.003 0.000 0.198 336 Q C 2.266 178.089 176.000 -0.296 0.000 0.969 336 Q CA 1.671 57.291 55.803 -0.305 0.000 0.838 336 Q CB -0.647 27.983 28.738 -0.180 0.000 0.900 336 Q HN 0.664 nan 8.270 nan 0.000 0.436 337 E N 0.620 120.692 120.200 -0.213 0.000 2.049 337 E HA -0.197 4.155 4.350 0.003 0.000 0.198 337 E C 1.941 178.409 176.600 -0.219 0.000 1.007 337 E CA 1.186 57.474 56.400 -0.187 0.000 0.809 337 E CB -0.165 29.445 29.700 -0.150 0.000 0.749 337 E HN 0.297 nan 8.360 nan 0.000 0.450 338 I N 0.858 121.284 120.570 -0.239 0.000 2.406 338 I HA -0.187 3.985 4.170 0.003 0.000 0.249 338 I C 2.263 178.199 176.117 -0.301 0.000 1.122 338 I CA 1.438 62.605 61.300 -0.221 0.000 1.431 338 I CB -0.538 37.371 38.000 -0.152 0.000 1.087 338 I HN 0.141 nan 8.210 nan 0.000 0.424 339 K N 1.265 121.321 120.400 -0.573 0.000 2.089 339 K HA -0.249 4.073 4.320 0.003 0.000 0.210 339 K C 1.765 178.024 176.600 -0.569 0.000 1.048 339 K CA 2.077 57.788 56.287 -0.960 0.000 0.926 339 K CB -0.053 31.675 32.500 -1.288 0.000 0.714 339 K HN 0.398 nan 8.250 nan 0.000 0.448 340 N N 0.998 119.482 118.700 -0.359 0.000 2.028 340 N HA -0.150 4.592 4.740 0.003 0.000 0.194 340 N C 1.968 177.415 175.510 -0.106 0.000 1.050 340 N CA 1.754 54.684 53.050 -0.201 0.000 0.848 340 N CB -0.465 37.925 38.487 -0.162 0.000 1.038 340 N HN 0.224 nan 8.380 nan 0.000 0.423 341 I N 0.970 121.479 120.570 -0.101 0.000 2.181 341 I HA -0.271 3.901 4.170 0.003 0.000 0.247 341 I C 2.108 178.244 176.117 0.031 0.000 1.081 341 I CA 1.106 62.380 61.300 -0.045 0.000 1.340 341 I CB -0.393 37.558 38.000 -0.082 0.000 1.036 341 I HN -0.054 nan 8.210 nan 0.000 0.417 342 V N -0.389 119.551 119.914 0.044 0.000 2.379 342 V HA -0.200 3.922 4.120 0.003 0.000 0.245 342 V C 2.480 178.731 176.094 0.260 0.000 1.044 342 V CA 1.872 64.281 62.300 0.183 0.000 1.036 342 V CB -0.283 31.705 31.823 0.276 0.000 0.664 342 V HN 0.339 nan 8.190 nan 0.000 0.453 343 S N -0.067 115.747 115.700 0.190 0.000 2.399 343 S HA -0.198 4.274 4.470 0.003 0.000 0.231 343 S C 1.683 176.356 174.600 0.121 0.000 1.022 343 S CA 1.443 59.754 58.200 0.184 0.000 0.983 343 S CB -0.349 62.886 63.200 0.058 0.000 0.803 343 S HN 0.606 nan 8.310 nan 0.000 0.480 344 D N 0.012 120.468 120.400 0.094 0.000 2.224 344 D HA 0.006 4.648 4.640 0.003 0.000 0.205 344 D C 1.382 177.754 176.300 0.120 0.000 0.965 344 D CA 0.551 54.599 54.000 0.081 0.000 0.852 344 D CB -0.139 40.695 40.800 0.056 0.000 0.947 344 D HN 0.433 nan 8.370 nan 0.000 0.494 345 F N 0.670 120.638 119.950 0.031 0.000 2.220 345 F HA 0.099 4.628 4.527 0.003 0.000 0.290 345 F C 1.927 177.731 175.800 0.008 0.000 1.080 345 F CA 0.654 58.664 58.000 0.017 0.000 1.318 345 F CB -0.065 38.942 39.000 0.012 0.000 1.063 345 F HN -0.184 nan 8.300 nan 0.000 0.498 346 L N -0.144 121.139 121.223 0.100 0.000 2.156 346 L HA -0.101 4.241 4.340 0.003 0.000 0.208 346 L C 1.949 178.853 176.870 0.057 0.000 1.095 346 L CA 1.061 55.947 54.840 0.076 0.000 0.770 346 L CB -0.396 41.813 42.059 0.250 0.000 0.914 346 L HN 0.235 nan 8.230 nan 0.000 0.439 347 I N -1.131 119.469 120.570 0.050 0.000 2.962 347 I HA -0.088 4.084 4.170 0.003 0.000 0.246 347 I C 2.362 178.470 176.117 -0.014 0.000 1.091 347 I CA 0.348 61.677 61.300 0.049 0.000 1.469 347 I CB -0.181 37.864 38.000 0.075 0.000 1.324 347 I HN -0.042 nan 8.210 nan 0.000 0.461 348 K N 0.655 121.047 120.400 -0.012 0.000 2.009 348 K HA -0.188 4.134 4.320 0.003 0.000 0.210 348 K C 2.112 178.680 176.600 -0.054 0.000 1.049 348 K CA 1.817 58.092 56.287 -0.019 0.000 0.929 348 K CB -0.183 32.319 32.500 0.003 0.000 0.714 348 K HN 0.257 nan 8.250 nan 0.000 0.440 349 M N 0.590 120.121 119.600 -0.115 0.000 2.394 349 M HA -0.011 4.471 4.480 0.003 0.000 0.266 349 M C -0.126 176.042 176.300 -0.219 0.000 1.098 349 M CA 0.587 55.803 55.300 -0.141 0.000 1.149 349 M CB 0.832 33.335 32.600 -0.161 0.000 1.369 349 M HN -0.180 nan 8.290 nan 0.000 0.450 350 V N -0.900 118.784 119.914 -0.383 0.000 2.919 350 V HA 0.482 4.604 4.120 0.003 0.000 0.316 350 V C 0.993 176.939 176.094 -0.247 0.000 1.077 350 V CA -0.749 61.323 62.300 -0.379 0.000 0.977 350 V CB 1.224 32.616 31.823 -0.718 0.000 1.039 350 V HN 0.275 nan 8.190 nan 0.000 0.441 351 G N 0.620 109.265 108.800 -0.258 0.000 3.155 351 G HA2 0.058 4.020 3.960 0.003 0.000 0.213 351 G HA3 0.058 4.020 3.960 0.003 0.000 0.213 351 G C 0.136 174.965 174.900 -0.118 0.000 1.196 351 G CA 0.109 45.105 45.100 -0.174 0.000 0.846 351 G HN 0.342 nan 8.290 nan 0.000 0.516 352 F N 1.350 121.259 119.950 -0.068 0.000 2.471 352 F HA 0.276 4.805 4.527 0.004 0.000 0.353 352 F C 1.202 176.981 175.800 -0.035 0.000 1.113 352 F CA -0.722 57.250 58.000 -0.047 0.000 1.262 352 F CB 0.875 39.842 39.000 -0.055 0.000 1.146 352 F HN -0.069 nan 8.300 nan 0.000 0.578 353 K N 1.324 121.860 120.400 0.228 0.000 2.295 353 K HA 0.118 4.440 4.320 0.003 0.000 0.270 353 K C 1.282 177.914 176.600 0.053 0.000 1.011 353 K CA 0.361 56.709 56.287 0.102 0.000 0.953 353 K CB 0.622 33.167 32.500 0.075 0.000 0.956 353 K HN 0.761 nan 8.250 nan 0.000 0.477 354 T N -1.972 112.602 114.554 0.033 0.000 2.759 354 T HA -0.179 4.173 4.350 0.003 0.000 0.269 354 T C 1.698 176.372 174.700 -0.043 0.000 1.042 354 T CA 1.715 63.825 62.100 0.017 0.000 1.140 354 T CB -0.289 68.595 68.868 0.026 0.000 0.864 354 T HN 0.564 nan 8.240 nan 0.000 0.455 355 S N 1.405 117.076 115.700 -0.048 0.000 2.603 355 S HA 0.138 4.610 4.470 0.003 0.000 0.220 355 S C 1.331 175.813 174.600 -0.196 0.000 0.967 355 S CA -0.142 58.002 58.200 -0.093 0.000 0.920 355 S CB -0.241 62.947 63.200 -0.020 0.000 0.773 355 S HN 0.455 nan 8.310 nan 0.000 0.529 356 N N 0.954 119.538 118.700 -0.193 0.000 2.187 356 N HA 0.216 4.958 4.740 0.003 0.000 0.212 356 N C -0.830 174.433 175.510 -0.411 0.000 1.152 356 N CA 0.131 53.045 53.050 -0.227 0.000 0.872 356 N CB 1.262 39.715 38.487 -0.057 0.000 1.025 356 N HN 0.226 nan 8.380 nan 0.000 0.514 357 V N 2.874 122.508 119.914 -0.466 0.000 2.304 357 V HA 0.223 4.345 4.120 0.003 0.000 0.278 357 V C -0.341 175.479 176.094 -0.456 0.000 1.018 357 V CA -0.735 61.289 62.300 -0.461 0.000 0.814 357 V CB 0.777 32.409 31.823 -0.319 0.000 1.021 357 V HN 0.171 nan 8.190 nan 0.000 0.440 358 H N 4.486 123.403 119.070 -0.255 0.000 2.458 358 H HA 0.494 5.052 4.556 0.003 0.000 0.330 358 H C -1.069 174.136 175.328 -0.205 0.000 1.111 358 H CA -0.315 55.678 56.048 -0.090 0.000 1.245 358 H CB 1.699 31.445 29.762 -0.027 0.000 1.456 358 H HN 0.428 nan 8.280 nan 0.000 0.488 359 F N 1.261 121.352 119.950 0.235 0.000 2.469 359 F HA 0.348 4.877 4.527 0.003 0.000 0.332 359 F C 0.013 176.044 175.800 0.385 0.000 1.103 359 F CA -0.801 57.356 58.000 0.263 0.000 0.979 359 F CB 1.777 40.887 39.000 0.183 0.000 1.137 359 F HN 0.142 nan 8.300 nan 0.000 0.463 360 V N 4.343 124.533 119.914 0.460 0.000 2.524 360 V HA 0.360 4.482 4.120 0.003 0.000 0.297 360 V C -2.432 173.763 176.094 0.168 0.000 1.035 360 V CA -2.031 60.417 62.300 0.248 0.000 0.867 360 V CB 1.813 33.716 31.823 0.134 0.000 1.004 360 V HN 0.470 nan 8.190 nan 0.000 0.426 361 P HA 0.583 nan 4.420 nan 0.000 0.274 361 P C -0.698 176.567 177.300 -0.059 0.000 1.231 361 P CA -0.117 62.908 63.100 -0.124 0.000 0.790 361 P CB 1.122 32.472 31.700 -0.584 0.000 0.951 362 I N -0.072 120.572 120.570 0.123 0.000 2.947 362 I HA 0.268 4.440 4.170 0.003 0.000 0.301 362 I C -0.955 175.279 176.117 0.195 0.000 1.453 362 I CA -0.283 61.100 61.300 0.139 0.000 0.984 362 I CB 2.260 40.309 38.000 0.081 0.000 1.333 362 I HN 0.093 nan 8.210 nan 0.000 0.475 363 S N 2.690 118.519 115.700 0.216 0.000 2.774 363 S HA 0.562 5.034 4.470 0.003 0.000 0.297 363 S C 0.674 175.332 174.600 0.096 0.000 1.143 363 S CA 0.086 58.363 58.200 0.128 0.000 1.090 363 S CB 1.462 64.768 63.200 0.177 0.000 1.019 363 S HN 0.740 nan 8.310 nan 0.000 0.482 364 A N 4.385 127.239 122.820 0.057 0.000 1.927 364 A HA -0.079 4.243 4.320 0.003 0.000 0.220 364 A C 1.036 178.644 177.584 0.041 0.000 1.185 364 A CA 1.432 53.497 52.037 0.046 0.000 0.639 364 A CB -0.732 18.286 19.000 0.030 0.000 0.820 364 A HN 0.827 nan 8.150 nan 0.000 0.451 365 I N 1.898 122.486 120.570 0.030 0.000 2.566 365 I HA 0.042 4.214 4.170 0.003 0.000 0.286 365 I C 0.540 176.694 176.117 0.061 0.000 1.060 365 I CA 0.639 61.952 61.300 0.022 0.000 2.222 365 I CB -1.379 36.622 38.000 0.001 0.000 1.534 365 I HN 0.490 nan 8.210 nan 0.000 0.987 366 S N 1.145 116.895 115.700 0.083 0.000 3.098 366 S HA -0.046 4.426 4.470 0.003 0.000 0.854 366 S C -0.053 174.633 174.600 0.144 0.000 1.004 366 S CA -0.013 58.256 58.200 0.115 0.000 1.292 366 S CB -1.232 62.040 63.200 0.120 0.000 0.932 366 S HN 0.834 nan 8.310 nan 0.000 0.283 367 G N 1.254 110.135 108.800 0.137 0.000 3.321 367 G HA2 0.676 4.638 3.960 0.003 0.000 0.169 367 G HA3 0.676 4.638 3.960 0.003 0.000 0.169 367 G C 0.073 175.028 174.900 0.092 0.000 1.153 367 G CA 0.318 45.520 45.100 0.170 0.000 1.007 367 G HN 1.840 nan 8.290 nan 0.000 0.668 368 T N 0.248 114.829 114.554 0.045 0.000 3.256 368 T HA 0.231 4.583 4.350 0.003 0.000 0.249 368 T C 0.909 175.635 174.700 0.042 0.000 0.975 368 T CA 0.375 62.504 62.100 0.048 0.000 1.011 368 T CB -1.344 67.487 68.868 -0.062 0.000 1.127 368 T HN 0.549 nan 8.240 nan 0.000 0.543 369 N N 0.353 119.079 118.700 0.042 0.000 2.356 369 N HA 0.091 4.832 4.740 0.003 0.000 0.178 369 N C 1.217 176.727 175.510 -0.000 0.000 1.075 369 N CA -0.348 52.713 53.050 0.017 0.000 0.889 369 N CB 0.357 38.855 38.487 0.018 0.000 0.999 369 N HN 0.282 nan 8.380 nan 0.000 0.464 370 L N 0.747 121.975 121.223 0.009 0.000 2.860 370 L HA 0.457 4.799 4.340 0.003 0.000 0.251 370 L C -0.496 176.363 176.870 -0.019 0.000 1.041 370 L CA 0.480 55.313 54.840 -0.011 0.000 0.985 370 L CB 0.684 42.741 42.059 -0.004 0.000 1.656 370 L HN 0.141 nan 8.230 nan 0.000 0.526 371 I N -2.999 117.566 120.570 -0.009 0.000 2.610 371 I HA 0.312 4.484 4.170 0.003 0.000 0.289 371 I C 0.039 176.124 176.117 -0.052 0.000 1.163 371 I CA -0.533 60.743 61.300 -0.039 0.000 1.044 371 I CB 1.962 39.936 38.000 -0.044 0.000 1.251 371 I HN -0.055 nan 8.210 nan 0.000 0.424 372 Q N 2.827 122.542 119.800 -0.141 0.000 2.515 372 Q HA 0.087 4.429 4.340 0.003 0.000 0.212 372 Q C 0.849 176.542 176.000 -0.511 0.000 0.970 372 Q CA 0.548 56.101 55.803 -0.416 0.000 0.941 372 Q CB 0.078 28.503 28.738 -0.521 0.000 0.998 372 Q HN 0.523 nan 8.270 nan 0.000 0.518 373 K N 1.171 121.426 120.400 -0.240 0.000 2.687 373 K HA -0.066 4.256 4.320 0.003 0.000 0.197 373 K C -0.484 176.040 176.600 -0.127 0.000 1.018 373 K CA 0.353 56.535 56.287 -0.175 0.000 1.035 373 K CB -0.018 32.422 32.500 -0.099 0.000 0.834 373 K HN 0.176 nan 8.250 nan 0.000 0.496 374 D N 0.047 120.371 120.400 -0.126 0.000 2.256 374 D HA 0.075 4.717 4.640 0.003 0.000 0.250 374 D C 0.026 176.298 176.300 -0.048 0.000 1.093 374 D CA 0.028 54.020 54.000 -0.014 0.000 0.882 374 D CB 1.458 42.331 40.800 0.122 0.000 1.185 374 D HN -0.192 nan 8.370 nan 0.000 0.437 375 S N 0.791 116.478 115.700 -0.022 0.000 2.768 375 S HA 0.073 4.545 4.470 0.003 0.000 0.246 375 S C 0.331 174.932 174.600 0.001 0.000 1.006 375 S CA -0.424 57.767 58.200 -0.016 0.000 1.075 375 S CB -0.135 63.052 63.200 -0.021 0.000 0.786 375 S HN 0.287 nan 8.310 nan 0.000 0.468 376 S N 2.335 118.034 115.700 -0.001 0.000 2.573 376 S HA 0.039 4.511 4.470 0.003 0.000 0.277 376 S C 0.867 175.284 174.600 -0.306 0.000 1.346 376 S CA -0.547 57.517 58.200 -0.227 0.000 1.034 376 S CB 0.365 63.173 63.200 -0.654 0.000 0.879 376 S HN 0.356 nan 8.310 nan 0.000 0.528 377 D N 0.751 120.983 120.400 -0.281 0.000 2.354 377 D HA -0.099 4.543 4.640 0.003 0.000 0.216 377 D C 1.590 177.667 176.300 -0.371 0.000 0.970 377 D CA 0.399 54.304 54.000 -0.158 0.000 0.905 377 D CB -0.219 40.650 40.800 0.115 0.000 0.903 377 D HN 0.416 nan 8.370 nan 0.000 0.508 378 L N -0.429 120.224 121.223 -0.950 0.000 2.056 378 L HA -0.155 4.187 4.340 0.003 0.000 0.207 378 L C 1.426 177.540 176.870 -1.260 0.000 1.078 378 L CA 1.537 55.595 54.840 -1.304 0.000 0.749 378 L CB -0.600 40.253 42.059 -2.010 0.000 0.901 378 L HN -0.045 nan 8.230 nan 0.000 0.433 379 Y N -0.047 119.879 120.300 -0.624 0.000 2.553 379 Y HA 0.027 4.579 4.550 0.003 0.000 0.303 379 Y C 2.112 177.837 175.900 -0.292 0.000 1.194 379 Y CA 0.254 58.108 58.100 -0.409 0.000 1.305 379 Y CB -0.780 37.506 38.460 -0.290 0.000 1.045 379 Y HN 0.232 nan 8.280 nan 0.000 0.514 380 K N -0.112 120.165 120.400 -0.205 0.000 2.031 380 K HA -0.130 4.192 4.320 0.003 0.000 0.205 380 K C 1.715 178.340 176.600 0.042 0.000 1.049 380 K CA 1.810 58.076 56.287 -0.036 0.000 0.939 380 K CB -0.251 32.283 32.500 0.057 0.000 0.717 380 K HN 0.547 nan 8.250 nan 0.000 0.438 381 W N -0.710 120.593 121.300 0.006 0.000 2.777 381 W HA 0.150 4.812 4.660 0.003 0.000 0.260 381 W C 0.329 176.867 176.519 0.031 0.000 1.194 381 W CA -0.470 56.887 57.345 0.020 0.000 1.447 381 W CB -0.671 28.806 29.460 0.028 0.000 1.009 381 W HN -0.188 nan 8.180 nan 0.000 0.613 382 Y N 4.349 124.267 120.300 -0.637 0.000 2.480 382 Y HA 0.188 4.740 4.550 0.003 0.000 0.341 382 Y C 1.289 177.073 175.900 -0.194 0.000 1.031 382 Y CA 0.627 58.410 58.100 -0.530 0.000 1.295 382 Y CB 0.821 38.560 38.460 -1.202 0.000 1.162 382 Y HN -0.141 nan 8.280 nan 0.000 0.523 383 K N 3.965 123.981 120.400 -0.639 0.000 2.355 383 K HA 0.200 4.522 4.320 0.003 0.000 0.198 383 K C 0.985 177.203 176.600 -0.636 0.000 1.039 383 K CA 0.218 56.222 56.287 -0.472 0.000 1.075 383 K CB 0.462 32.841 32.500 -0.202 0.000 0.870 383 K HN 0.897 nan 8.250 nan 0.000 0.540 384 G N 2.697 110.737 108.800 -1.267 0.000 2.570 384 G HA2 0.116 4.078 3.960 0.003 0.000 0.276 384 G HA3 0.116 4.078 3.960 0.003 0.000 0.276 384 G C -2.373 172.387 174.900 -0.233 0.000 1.346 384 G CA -0.787 43.937 45.100 -0.627 0.000 1.034 384 G HN -0.053 nan 8.290 nan 0.000 0.512 385 P HA 0.207 nan 4.420 nan 0.000 0.277 385 P C 0.445 177.883 177.300 0.230 0.000 1.271 385 P CA -0.225 62.943 63.100 0.113 0.000 0.795 385 P CB 0.404 32.146 31.700 0.071 0.000 1.101 386 T N -2.329 112.305 114.554 0.133 0.000 2.788 386 T HA 0.125 4.477 4.350 0.003 0.000 0.287 386 T C 1.505 176.234 174.700 0.049 0.000 1.007 386 T CA -0.690 61.470 62.100 0.100 0.000 1.005 386 T CB 0.085 68.980 68.868 0.045 0.000 1.012 386 T HN 0.294 nan 8.240 nan 0.000 0.530 387 L N 0.419 121.651 121.223 0.015 0.000 2.013 387 L HA -0.083 4.259 4.340 0.003 0.000 0.212 387 L C 2.621 179.438 176.870 -0.088 0.000 1.073 387 L CA 1.437 56.259 54.840 -0.029 0.000 0.753 387 L CB -0.460 41.575 42.059 -0.040 0.000 0.890 387 L HN 0.682 nan 8.230 nan 0.000 0.432 388 L N -1.078 120.089 121.223 -0.093 0.000 2.079 388 L HA -0.259 4.083 4.340 0.003 0.000 0.210 388 L C 2.642 179.458 176.870 -0.091 0.000 1.081 388 L CA 1.940 56.694 54.840 -0.143 0.000 0.752 388 L CB -0.380 41.621 42.059 -0.097 0.000 0.896 388 L HN 0.315 nan 8.230 nan 0.000 0.433 389 S N -0.965 114.710 115.700 -0.042 0.000 2.406 389 S HA -0.037 4.435 4.470 0.003 0.000 0.228 389 S C 2.017 176.604 174.600 -0.021 0.000 1.020 389 S CA 0.935 59.127 58.200 -0.014 0.000 0.965 389 S CB 0.107 63.307 63.200 -0.001 0.000 0.798 389 S HN 0.543 nan 8.310 nan 0.000 0.488 390 A N 1.260 124.057 122.820 -0.039 0.000 1.930 390 A HA 0.059 4.381 4.320 0.003 0.000 0.217 390 A C 2.044 179.556 177.584 -0.120 0.000 1.175 390 A CA 1.113 53.101 52.037 -0.082 0.000 0.627 390 A CB -0.631 18.338 19.000 -0.051 0.000 0.815 390 A HN 0.545 nan 8.150 nan 0.000 0.443 391 L N -0.699 120.454 121.223 -0.118 0.000 2.056 391 L HA -0.166 4.176 4.340 0.003 0.000 0.207 391 L C 1.781 178.730 176.870 0.132 0.000 1.078 391 L CA 1.421 56.201 54.840 -0.099 0.000 0.749 391 L CB -0.594 41.173 42.059 -0.485 0.000 0.901 391 L HN 0.226 nan 8.230 nan 0.000 0.433 392 D N -0.495 119.990 120.400 0.142 0.000 2.350 392 D HA -0.147 4.495 4.640 0.003 0.000 0.216 392 D C 1.929 178.282 176.300 0.087 0.000 0.968 392 D CA 0.789 54.905 54.000 0.193 0.000 0.894 392 D CB 0.066 40.944 40.800 0.130 0.000 0.909 392 D HN 0.345 nan 8.370 nan 0.000 0.520 393 Q N -0.585 119.230 119.800 0.025 0.000 2.319 393 Q HA 0.207 4.549 4.340 0.003 0.000 0.202 393 Q C -0.105 175.885 176.000 -0.017 0.000 0.896 393 Q CA -0.018 55.780 55.803 -0.010 0.000 0.942 393 Q CB 0.632 29.338 28.738 -0.054 0.000 1.083 393 Q HN 0.243 nan 8.270 nan 0.000 0.510 394 L N 1.422 122.649 121.223 0.007 0.000 2.260 394 L HA 0.278 4.620 4.340 0.003 0.000 0.289 394 L C -0.430 176.470 176.870 0.049 0.000 1.057 394 L CA -0.739 54.114 54.840 0.022 0.000 0.811 394 L CB 1.117 43.196 42.059 0.033 0.000 1.184 394 L HN -0.151 nan 8.230 nan 0.000 0.429 395 V N 5.115 125.055 119.914 0.044 0.000 2.405 395 V HA 0.197 4.319 4.120 0.003 0.000 0.264 395 V C -1.588 174.531 176.094 0.042 0.000 1.048 395 V CA -1.218 61.105 62.300 0.039 0.000 0.966 395 V CB 0.358 32.202 31.823 0.035 0.000 1.015 395 V HN 0.650 nan 8.190 nan 0.000 0.477 396 P HA 0.395 nan 4.420 nan 0.000 0.276 396 P C -2.658 174.661 177.300 0.031 0.000 1.261 396 P CA -1.883 61.239 63.100 0.038 0.000 0.800 396 P CB -0.351 31.360 31.700 0.019 0.000 1.066 397 P HA -0.037 nan 4.420 nan 0.000 0.263 397 P C 0.886 178.182 177.300 -0.007 0.000 1.175 397 P CA 0.386 63.497 63.100 0.018 0.000 0.761 397 P CB 0.436 32.152 31.700 0.026 0.000 0.794 398 E N 3.535 123.721 120.200 -0.024 0.000 2.002 398 E HA -0.181 4.171 4.350 0.003 0.000 0.213 398 E C 0.030 176.569 176.600 -0.101 0.000 1.024 398 E CA 1.826 58.199 56.400 -0.044 0.000 0.876 398 E CB 0.010 29.686 29.700 -0.040 0.000 0.799 398 E HN 0.352 nan 8.360 nan 0.000 0.497 399 K N -0.639 119.645 120.400 -0.194 0.000 2.895 399 K HA 0.188 4.509 4.320 0.003 0.000 0.191 399 K C -2.351 173.900 176.600 -0.583 0.000 1.117 399 K CA -1.089 54.911 56.287 -0.478 0.000 0.988 399 K CB 1.881 34.100 32.500 -0.467 0.000 1.181 399 K HN 0.106 nan 8.250 nan 0.000 0.598 400 P HA -0.164 nan 4.420 nan 0.000 0.223 400 P C 0.820 178.047 177.300 -0.123 0.000 1.151 400 P CA 0.848 63.848 63.100 -0.167 0.000 0.787 400 P CB -0.156 31.522 31.700 -0.037 0.000 0.788 401 Y N -1.299 119.035 120.300 0.056 0.000 2.574 401 Y HA 0.096 4.648 4.550 0.003 0.000 0.294 401 Y C 2.115 178.037 175.900 0.037 0.000 1.142 401 Y CA 0.326 58.448 58.100 0.037 0.000 1.314 401 Y CB -1.030 37.455 38.460 0.040 0.000 0.991 401 Y HN -0.179 nan 8.280 nan 0.000 0.555 402 R N 0.831 121.304 120.500 -0.046 0.000 2.206 402 R HA 0.143 4.485 4.340 0.003 0.000 0.198 402 R C 0.521 176.822 176.300 0.002 0.000 0.986 402 R CA -0.030 56.086 56.100 0.026 0.000 1.029 402 R CB 0.233 30.513 30.300 -0.033 0.000 0.966 402 R HN 0.257 nan 8.270 nan 0.000 0.487 403 K N 1.464 121.845 120.400 -0.032 0.000 2.286 403 K HA 0.094 4.416 4.320 0.003 0.000 0.256 403 K C -2.383 174.223 176.600 0.011 0.000 0.999 403 K CA -1.441 54.838 56.287 -0.013 0.000 0.908 403 K CB -0.130 32.356 32.500 -0.023 0.000 0.981 403 K HN -0.160 nan 8.250 nan 0.000 0.500 404 P HA -0.095 nan 4.420 nan 0.000 0.266 404 P C -0.670 176.643 177.300 0.022 0.000 1.193 404 P CA -0.215 62.898 63.100 0.021 0.000 0.770 404 P CB 0.318 32.030 31.700 0.020 0.000 0.836 405 L N 4.381 125.619 121.223 0.026 0.000 2.455 405 L HA 0.184 4.526 4.340 0.003 0.000 0.272 405 L C -0.041 176.837 176.870 0.013 0.000 1.174 405 L CA 0.892 55.746 54.840 0.024 0.000 0.869 405 L CB -0.341 41.733 42.059 0.026 0.000 1.130 405 L HN 0.244 nan 8.230 nan 0.000 0.474 406 R N 6.476 126.981 120.500 0.008 0.000 2.502 406 R HA 0.472 4.814 4.340 0.003 0.000 0.298 406 R C -1.520 174.775 176.300 -0.007 0.000 1.018 406 R CA -0.553 55.545 56.100 -0.003 0.000 0.899 406 R CB 1.325 31.623 30.300 -0.002 0.000 1.181 406 R HN 0.746 nan 8.270 nan 0.000 0.444 407 L N 2.309 123.521 121.223 -0.018 0.000 2.343 407 L HA 0.380 4.722 4.340 0.003 0.000 0.278 407 L C -0.037 176.815 176.870 -0.030 0.000 0.996 407 L CA -0.351 54.477 54.840 -0.020 0.000 0.831 407 L CB 1.609 43.655 42.059 -0.022 0.000 1.232 407 L HN 0.707 nan 8.230 nan 0.000 0.413 408 S N 4.859 120.545 115.700 -0.023 0.000 2.584 408 S HA 0.570 5.042 4.470 0.003 0.000 0.273 408 S C -0.201 174.385 174.600 -0.024 0.000 1.311 408 S CA -0.729 57.457 58.200 -0.023 0.000 1.034 408 S CB 1.263 64.454 63.200 -0.014 0.000 0.939 408 S HN 0.506 nan 8.310 nan 0.000 0.513 409 I N 1.998 122.552 120.570 -0.026 0.000 2.307 409 I HA 0.225 4.397 4.170 0.003 0.000 0.289 409 I C 0.602 176.715 176.117 -0.007 0.000 1.021 409 I CA -0.326 60.959 61.300 -0.026 0.000 1.224 409 I CB 1.334 39.310 38.000 -0.040 0.000 1.376 409 I HN 0.838 nan 8.210 nan 0.000 0.470 410 D N 3.655 124.058 120.400 0.004 0.000 2.216 410 D HA -0.035 4.606 4.640 0.003 0.000 0.208 410 D C 0.052 176.375 176.300 0.038 0.000 0.960 410 D CA 0.935 54.948 54.000 0.022 0.000 0.861 410 D CB 0.591 41.407 40.800 0.027 0.000 0.985 410 D HN 0.535 nan 8.370 nan 0.000 0.493 411 D N -1.044 119.385 120.400 0.047 0.000 2.655 411 D HA 0.380 5.022 4.640 0.003 0.000 0.229 411 D C -1.724 174.612 176.300 0.060 0.000 1.229 411 D CA -0.673 53.383 54.000 0.094 0.000 0.807 411 D CB 2.145 43.048 40.800 0.172 0.000 1.514 411 D HN -0.165 nan 8.370 nan 0.000 0.444 412 V N 2.985 122.955 119.914 0.093 0.000 2.733 412 V HA 0.699 4.821 4.120 0.003 0.000 0.306 412 V C -1.285 174.878 176.094 0.115 0.000 1.084 412 V CA -0.719 61.572 62.300 -0.015 0.000 0.905 412 V CB 1.517 33.322 31.823 -0.030 0.000 1.010 412 V HN 0.602 nan 8.190 nan 0.000 0.424 413 Y N 1.286 121.581 120.300 -0.007 0.000 2.565 413 Y HA 0.750 5.302 4.550 0.003 0.000 0.330 413 Y C -0.659 175.239 175.900 -0.003 0.000 1.150 413 Y CA -1.348 56.749 58.100 -0.005 0.000 1.055 413 Y CB 1.224 39.682 38.460 -0.003 0.000 1.337 413 Y HN 0.597 nan 8.280 nan 0.000 0.457 414 R N 1.754 122.346 120.500 0.153 0.000 2.643 414 R HA 0.676 5.018 4.340 0.003 0.000 0.270 414 R C -0.761 175.610 176.300 0.119 0.000 1.061 414 R CA 0.365 56.514 56.100 0.081 0.000 1.107 414 R CB 0.612 30.952 30.300 0.066 0.000 0.999 414 R HN 0.871 nan 8.270 nan 0.000 0.460 415 S N 2.904 118.639 115.700 0.057 0.000 2.685 415 S HA 0.395 4.867 4.470 0.003 0.000 0.282 415 S C -2.068 172.555 174.600 0.038 0.000 1.159 415 S CA -1.273 56.967 58.200 0.066 0.000 0.833 415 S CB 1.747 64.985 63.200 0.062 0.000 1.151 415 S HN 0.633 nan 8.310 nan 0.000 0.485 416 P HA -0.207 nan 4.420 nan 0.000 0.245 416 P C 0.096 177.408 177.300 0.019 0.000 0.778 416 P CA 1.504 64.619 63.100 0.025 0.000 1.113 416 P CB 0.074 31.788 31.700 0.023 0.000 0.760 417 R N -0.592 119.918 120.500 0.016 0.000 2.696 417 R HA 0.321 4.663 4.340 0.003 0.000 0.355 417 R C -0.219 176.090 176.300 0.015 0.000 1.138 417 R CA 0.024 56.133 56.100 0.015 0.000 1.059 417 R CB 0.005 30.314 30.300 0.014 0.000 1.380 417 R HN 0.390 nan 8.270 nan 0.000 0.578 418 S N -2.246 113.459 115.700 0.008 0.000 2.542 418 S HA 0.267 4.739 4.470 0.003 0.000 0.276 418 S C -0.538 174.047 174.600 -0.025 0.000 1.148 418 S CA -0.955 57.243 58.200 -0.004 0.000 0.886 418 S CB 1.748 64.943 63.200 -0.008 0.000 1.109 418 S HN -0.120 nan 8.310 nan 0.000 0.458 419 V N 2.913 122.803 119.914 -0.041 0.000 2.470 419 V HA 0.330 4.452 4.120 0.003 0.000 0.276 419 V C 0.566 176.569 176.094 -0.152 0.000 1.040 419 V CA 0.020 62.270 62.300 -0.083 0.000 1.008 419 V CB 0.776 32.558 31.823 -0.069 0.000 0.990 419 V HN 0.989 nan 8.190 nan 0.000 0.477 420 T N 5.448 119.830 114.554 -0.287 0.000 2.856 420 T HA 0.501 4.853 4.350 0.003 0.000 0.292 420 T C -0.105 174.297 174.700 -0.496 0.000 0.980 420 T CA -0.237 61.607 62.100 -0.426 0.000 1.091 420 T CB 1.318 69.790 68.868 -0.659 0.000 0.936 420 T HN 0.755 nan 8.240 nan 0.000 0.503 421 V N 1.349 121.083 119.914 -0.299 0.000 2.735 421 V HA 0.964 5.086 4.120 0.003 0.000 0.310 421 V C -0.188 175.824 176.094 -0.136 0.000 1.061 421 V CA -0.836 61.336 62.300 -0.214 0.000 0.913 421 V CB 1.891 33.637 31.823 -0.129 0.000 1.005 421 V HN 0.966 nan 8.190 nan 0.000 0.428 422 T N 1.143 115.655 114.554 -0.069 0.000 2.908 422 T HA 1.009 5.361 4.350 0.003 0.000 0.290 422 T C 0.114 174.812 174.700 -0.004 0.000 1.034 422 T CA 0.109 62.202 62.100 -0.011 0.000 1.010 422 T CB 1.480 70.378 68.868 0.051 0.000 1.068 422 T HN 2.199 nan 8.240 nan 0.000 0.481 423 G N 1.237 110.035 108.800 -0.003 0.000 2.441 423 G HA2 0.475 4.437 3.960 0.003 0.000 0.225 423 G HA3 0.475 4.437 3.960 0.003 0.000 0.225 423 G C -1.737 173.159 174.900 -0.006 0.000 1.200 423 G CA -0.991 44.107 45.100 -0.004 0.000 0.947 423 G HN 0.850 nan 8.290 nan 0.000 0.484 424 R N -0.800 119.694 120.500 -0.009 0.000 2.750 424 R HA 0.637 4.979 4.340 0.003 0.000 0.281 424 R C -1.012 175.282 176.300 -0.010 0.000 0.972 424 R CA -0.614 55.480 56.100 -0.009 0.000 0.912 424 R CB 2.250 32.543 30.300 -0.012 0.000 1.187 424 R HN 0.351 nan 8.270 nan 0.000 0.464 425 V N 4.820 124.730 119.914 -0.006 0.000 2.338 425 V HA 0.080 4.201 4.120 0.003 0.000 0.255 425 V C 0.738 176.834 176.094 0.004 0.000 1.082 425 V CA -0.090 62.211 62.300 0.002 0.000 0.951 425 V CB 1.021 32.850 31.823 0.009 0.000 1.102 425 V HN 0.817 nan 8.190 nan 0.000 0.489 426 E N 3.217 123.416 120.200 -0.001 0.000 2.208 426 E HA 0.165 4.517 4.350 0.003 0.000 0.193 426 E C 0.736 177.338 176.600 0.005 0.000 0.988 426 E CA 0.874 57.270 56.400 -0.006 0.000 0.828 426 E CB 0.514 30.207 29.700 -0.011 0.000 0.763 426 E HN 0.796 nan 8.360 nan 0.000 0.478 427 A N -1.146 121.682 122.820 0.014 0.000 2.599 427 A HA 0.570 4.892 4.320 0.003 0.000 0.294 427 A C 0.204 177.807 177.584 0.032 0.000 1.055 427 A CA -0.116 51.933 52.037 0.020 0.000 0.683 427 A CB 0.875 19.881 19.000 0.009 0.000 1.278 427 A HN 0.233 nan 8.150 nan 0.000 0.412 428 G N 0.892 109.720 108.800 0.047 0.000 2.484 428 G HA2 0.240 4.202 3.960 0.003 0.000 0.225 428 G HA3 0.240 4.202 3.960 0.003 0.000 0.225 428 G C -0.461 174.496 174.900 0.096 0.000 1.250 428 G CA 0.385 45.525 45.100 0.067 0.000 0.926 428 G HN 2.612 nan 8.290 nan 0.000 0.581 429 N N -1.779 116.972 118.700 0.084 0.000 2.927 429 N HA 0.654 5.396 4.740 0.003 0.000 0.248 429 N C -1.757 173.803 175.510 0.084 0.000 1.443 429 N CA -0.031 53.076 53.050 0.096 0.000 0.870 429 N CB 2.280 40.829 38.487 0.102 0.000 1.444 429 N HN 1.791 nan 8.380 nan 0.000 0.519 430 V N -0.135 119.848 119.914 0.115 0.000 3.000 430 V HA 0.499 4.621 4.120 0.003 0.000 0.300 430 V C -1.885 174.302 176.094 0.155 0.000 1.251 430 V CA -0.342 62.018 62.300 0.100 0.000 0.972 430 V CB 2.097 33.959 31.823 0.064 0.000 1.065 430 V HN 1.028 nan 8.190 nan 0.000 0.431 431 Q N 3.777 123.657 119.800 0.133 0.000 2.456 431 Q HA 0.731 5.073 4.340 0.003 0.000 0.284 431 Q C -1.028 175.043 176.000 0.119 0.000 1.061 431 Q CA -0.913 54.992 55.803 0.169 0.000 0.799 431 Q CB 2.291 31.125 28.738 0.160 0.000 1.445 431 Q HN 0.646 nan 8.270 nan 0.000 0.411 432 V N 2.021 122.006 119.914 0.119 0.000 2.788 432 V HA -0.067 4.055 4.120 0.003 0.000 0.307 432 V C 0.025 176.171 176.094 0.086 0.000 1.069 432 V CA 1.507 63.860 62.300 0.089 0.000 1.173 432 V CB -0.601 31.268 31.823 0.077 0.000 0.925 432 V HN 0.982 nan 8.190 nan 0.000 0.492 433 N N 1.472 120.225 118.700 0.089 0.000 2.878 433 N HA -0.196 4.546 4.740 0.003 0.000 0.247 433 N C 0.273 175.872 175.510 0.148 0.000 1.021 433 N CA 1.140 54.249 53.050 0.099 0.000 0.873 433 N CB -0.722 37.797 38.487 0.053 0.000 1.128 433 N HN 0.908 nan 8.380 nan 0.000 0.571 434 Q N 0.987 120.871 119.800 0.139 0.000 2.256 434 Q HA 0.514 4.856 4.340 0.003 0.000 0.232 434 Q C -0.552 175.536 176.000 0.147 0.000 0.965 434 Q CA -0.483 55.402 55.803 0.136 0.000 0.908 434 Q CB 1.245 30.039 28.738 0.094 0.000 1.209 434 Q HN 0.064 nan 8.270 nan 0.000 0.489 435 V N 3.208 123.188 119.914 0.110 0.000 2.432 435 V HA 0.235 4.357 4.120 0.003 0.000 0.275 435 V C -0.419 175.682 176.094 0.011 0.000 1.043 435 V CA -0.592 61.725 62.300 0.028 0.000 0.925 435 V CB 1.164 33.017 31.823 0.050 0.000 0.985 435 V HN 0.604 nan 8.190 nan 0.000 0.466 436 L N 5.538 126.741 121.223 -0.035 0.000 2.329 436 L HA 0.507 4.849 4.340 0.003 0.000 0.279 436 L C -0.670 176.148 176.870 -0.086 0.000 1.014 436 L CA -0.555 54.255 54.840 -0.050 0.000 0.814 436 L CB 1.306 43.335 42.059 -0.050 0.000 1.257 436 L HN 0.665 nan 8.230 nan 0.000 0.424 437 Y N 2.709 122.825 120.300 -0.307 0.000 2.377 437 Y HA 0.450 5.002 4.550 0.004 0.000 0.339 437 Y C -0.518 175.215 175.900 -0.278 0.000 1.011 437 Y CA -0.530 57.304 58.100 -0.444 0.000 1.093 437 Y CB 1.517 39.417 38.460 -0.933 0.000 1.201 437 Y HN 0.603 nan 8.280 nan 0.000 0.455 438 D N 5.751 125.643 120.400 -0.847 0.000 2.472 438 D HA 0.064 4.706 4.640 0.003 0.000 0.234 438 D C 0.471 176.199 176.300 -0.954 0.000 1.088 438 D CA 0.021 53.608 54.000 -0.687 0.000 0.882 438 D CB 1.749 42.327 40.800 -0.370 0.000 1.037 438 D HN 0.623 nan 8.370 nan 0.000 0.520 439 V N 3.547 122.917 119.914 -0.908 0.000 2.568 439 V HA -0.198 3.924 4.120 0.003 0.000 0.253 439 V C 1.907 177.805 176.094 -0.327 0.000 1.072 439 V CA 2.031 63.967 62.300 -0.607 0.000 1.084 439 V CB -0.050 31.643 31.823 -0.216 0.000 0.676 439 V HN 0.487 nan 8.190 nan 0.000 0.469 440 S N 0.225 115.742 115.700 -0.304 0.000 2.371 440 S HA -0.101 4.371 4.470 0.003 0.000 0.224 440 S C 1.818 176.296 174.600 -0.204 0.000 1.029 440 S CA 1.552 59.609 58.200 -0.238 0.000 0.978 440 S CB -0.081 62.980 63.200 -0.231 0.000 0.833 440 S HN 0.889 nan 8.310 nan 0.000 0.466 441 S N -0.069 115.510 115.700 -0.202 0.000 2.539 441 S HA 0.204 4.676 4.470 0.003 0.000 0.221 441 S C 0.189 174.723 174.600 -0.110 0.000 0.987 441 S CA -0.224 57.891 58.200 -0.142 0.000 0.929 441 S CB 0.108 63.233 63.200 -0.126 0.000 0.832 441 S HN 0.267 nan 8.310 nan 0.000 0.492 442 Q N -0.138 119.577 119.800 -0.142 0.000 2.481 442 Q HA -0.178 4.164 4.340 0.003 0.000 0.272 442 Q C -0.394 175.634 176.000 0.047 0.000 1.157 442 Q CA 1.294 57.087 55.803 -0.017 0.000 0.935 442 Q CB -1.707 27.056 28.738 0.042 0.000 1.338 442 Q HN 0.775 nan 8.270 nan 0.000 0.494 443 E N 0.639 120.803 120.200 -0.060 0.000 2.320 443 E HA 0.560 4.912 4.350 0.003 0.000 0.264 443 E C -0.768 175.823 176.600 -0.014 0.000 0.923 443 E CA -0.446 55.950 56.400 -0.006 0.000 0.796 443 E CB 1.250 30.922 29.700 -0.047 0.000 1.262 443 E HN 0.210 nan 8.360 nan 0.000 0.428 444 D N -0.135 120.278 120.400 0.022 0.000 2.636 444 D HA 0.834 5.476 4.640 0.003 0.000 0.275 444 D C -1.398 174.843 176.300 -0.100 0.000 1.130 444 D CA -0.970 53.022 54.000 -0.012 0.000 1.031 444 D CB 1.240 42.108 40.800 0.113 0.000 1.451 444 D HN 0.479 nan 8.370 nan 0.000 0.505 445 A N -1.070 121.647 122.820 -0.173 0.000 2.608 445 A HA 0.574 4.896 4.320 0.003 0.000 0.292 445 A C -2.005 175.416 177.584 -0.272 0.000 1.066 445 A CA -0.975 50.947 52.037 -0.193 0.000 0.676 445 A CB 0.780 19.731 19.000 -0.081 0.000 1.277 445 A HN 0.465 nan 8.150 nan 0.000 0.413 446 Y N 0.500 120.816 120.300 0.026 0.000 2.328 446 Y HA 0.446 4.998 4.550 0.004 0.000 0.337 446 Y C 0.531 176.439 175.900 0.013 0.000 1.008 446 Y CA -0.605 57.511 58.100 0.026 0.000 1.129 446 Y CB 1.564 40.039 38.460 0.026 0.000 1.185 446 Y HN 0.393 nan 8.280 nan 0.000 0.476 447 V N 4.453 124.460 119.914 0.156 0.000 2.450 447 V HA -0.023 4.099 4.120 0.003 0.000 0.281 447 V C 0.875 177.027 176.094 0.096 0.000 1.019 447 V CA 0.069 62.425 62.300 0.093 0.000 1.062 447 V CB 0.837 32.705 31.823 0.076 0.000 0.979 447 V HN 0.752 nan 8.190 nan 0.000 0.477 448 K N 3.791 124.230 120.400 0.064 0.000 2.335 448 K HA 0.203 4.525 4.320 0.003 0.000 0.195 448 K C 0.670 177.288 176.600 0.030 0.000 1.058 448 K CA 0.392 56.707 56.287 0.047 0.000 0.988 448 K CB 0.319 32.842 32.500 0.038 0.000 0.880 448 K HN 0.781 nan 8.250 nan 0.000 0.513 449 N N -0.471 118.243 118.700 0.023 0.000 2.484 449 N HA 0.239 4.981 4.740 0.003 0.000 0.269 449 N C -1.896 173.618 175.510 0.007 0.000 1.237 449 N CA -0.485 52.573 53.050 0.014 0.000 0.838 449 N CB 2.159 40.649 38.487 0.005 0.000 1.593 449 N HN -0.238 nan 8.380 nan 0.000 0.485 450 V N 3.058 122.972 119.914 0.000 0.000 2.488 450 V HA 0.474 4.596 4.120 0.003 0.000 0.293 450 V C -0.140 175.930 176.094 -0.040 0.000 1.027 450 V CA -0.590 61.700 62.300 -0.016 0.000 0.862 450 V CB 1.275 33.095 31.823 -0.005 0.000 1.008 450 V HN 0.540 nan 8.190 nan 0.000 0.428 451 I N 4.961 125.507 120.570 -0.040 0.000 2.297 451 I HA 0.428 4.600 4.170 0.003 0.000 0.291 451 I C 1.146 177.224 176.117 -0.067 0.000 1.033 451 I CA -0.148 61.122 61.300 -0.050 0.000 1.253 451 I CB 1.099 39.083 38.000 -0.027 0.000 1.396 451 I HN 0.648 nan 8.210 nan 0.000 0.476 452 R N 4.595 125.031 120.500 -0.107 0.000 0.587 452 R HA 0.025 4.367 4.340 0.003 0.000 0.048 452 R C 1.180 177.429 176.300 -0.085 0.000 0.448 452 R CA 1.197 57.219 56.100 -0.130 0.000 2.164 452 R CB 0.059 30.225 30.300 -0.224 0.000 0.482 452 R HN 0.605 nan 8.270 nan 0.000 0.806 453 N N -0.645 118.004 118.700 -0.085 0.000 2.220 453 N HA -0.059 4.683 4.740 0.003 0.000 0.193 453 N C 1.361 176.851 175.510 -0.034 0.000 1.052 453 N CA 0.662 53.683 53.050 -0.047 0.000 0.898 453 N CB -0.301 38.164 38.487 -0.037 0.000 1.080 453 N HN 0.176 nan 8.380 nan 0.000 0.467 454 S N 0.435 116.114 115.700 -0.034 0.000 2.299 454 S HA -0.131 4.340 4.470 0.003 0.000 0.237 454 S C -0.551 174.032 174.600 -0.028 0.000 1.437 454 S CA 1.341 59.526 58.200 -0.025 0.000 2.272 454 S CB -0.405 62.780 63.200 -0.025 0.000 0.360 454 S HN 0.426 nan 8.310 nan 0.000 0.351 455 D N 0.780 121.162 120.400 -0.030 0.000 2.992 455 D HA 0.378 5.020 4.640 0.003 0.000 0.372 455 D C -2.551 173.728 176.300 -0.035 0.000 1.374 455 D CA -0.747 53.237 54.000 -0.027 0.000 0.769 455 D CB 0.389 41.181 40.800 -0.013 0.000 1.215 455 D HN 0.219 nan 8.370 nan 0.000 0.473 456 P HA 0.269 nan 4.420 nan 0.000 0.297 456 P C 0.305 177.573 177.300 -0.054 0.000 1.303 456 P CA -0.661 62.404 63.100 -0.058 0.000 0.753 456 P CB 0.688 32.334 31.700 -0.090 0.000 1.281 457 S N -0.788 114.883 115.700 -0.049 0.000 2.767 457 S HA 0.123 4.595 4.470 0.003 0.000 0.253 457 S C 0.385 174.949 174.600 -0.059 0.000 1.082 457 S CA -0.296 57.881 58.200 -0.038 0.000 1.148 457 S CB -1.411 61.779 63.200 -0.017 0.000 0.808 457 S HN 0.524 nan 8.310 nan 0.000 0.466 458 S N 1.163 116.797 115.700 -0.110 0.000 2.566 458 S HA 0.097 4.569 4.470 0.003 0.000 0.280 458 S C 1.159 175.693 174.600 -0.111 0.000 1.343 458 S CA 0.073 58.157 58.200 -0.195 0.000 1.036 458 S CB 0.764 63.792 63.200 -0.287 0.000 0.866 458 S HN 0.500 nan 8.310 nan 0.000 0.526 459 T N -2.663 111.843 114.554 -0.080 0.000 3.004 459 T HA 0.351 4.703 4.350 0.003 0.000 0.266 459 T C -0.203 174.619 174.700 0.204 0.000 0.986 459 T CA -0.305 61.849 62.100 0.091 0.000 0.902 459 T CB -0.472 68.507 68.868 0.185 0.000 1.118 459 T HN 0.936 nan 8.240 nan 0.000 0.522 460 W N 0.771 122.065 121.300 -0.009 0.000 3.042 460 W HA 0.842 5.504 4.660 0.003 0.000 0.342 460 W C -1.862 174.632 176.519 -0.043 0.000 1.240 460 W CA -1.630 55.703 57.345 -0.020 0.000 1.166 460 W CB 1.006 30.455 29.460 -0.019 0.000 1.469 460 W HN 0.117 nan 8.180 nan 0.000 0.579 461 A N 1.489 124.366 122.820 0.095 0.000 2.527 461 A HA 0.895 5.217 4.320 0.003 0.000 0.293 461 A C -1.125 176.540 177.584 0.135 0.000 1.117 461 A CA -0.417 51.590 52.037 -0.050 0.000 0.723 461 A CB 1.326 20.277 19.000 -0.082 0.000 1.313 461 A HN 1.809 nan 8.150 nan 0.000 0.411 462 V N -1.916 117.983 119.914 -0.025 0.000 2.914 462 V HA 0.888 5.010 4.120 0.003 0.000 0.314 462 V C 0.519 176.596 176.094 -0.029 0.000 1.084 462 V CA -0.703 61.572 62.300 -0.041 0.000 0.963 462 V CB 0.913 32.552 31.823 -0.306 0.000 1.025 462 V HN 2.450 nan 8.190 nan 0.000 0.432 463 A N 1.689 124.538 122.820 0.049 0.000 2.602 463 A HA 0.370 4.692 4.320 0.003 0.000 0.257 463 A C 1.681 179.302 177.584 0.062 0.000 0.973 463 A CA 1.497 53.572 52.037 0.063 0.000 0.862 463 A CB -1.209 17.849 19.000 0.096 0.000 0.855 463 A HN 2.953 nan 8.150 nan 0.000 0.492 464 G N 2.256 111.089 108.800 0.055 0.000 2.279 464 G HA2 -0.190 3.772 3.960 0.003 0.000 0.223 464 G HA3 -0.190 3.772 3.960 0.003 0.000 0.223 464 G C -0.073 174.857 174.900 0.050 0.000 1.015 464 G CA 0.268 45.420 45.100 0.087 0.000 0.621 464 G HN 0.901 nan 8.290 nan 0.000 0.506 465 D N 2.518 122.920 120.400 0.004 0.000 2.389 465 D HA 0.463 5.105 4.640 0.003 0.000 0.247 465 D C 1.195 177.488 176.300 -0.012 0.000 1.128 465 D CA 0.934 54.923 54.000 -0.018 0.000 0.884 465 D CB 1.152 41.911 40.800 -0.069 0.000 1.194 465 D HN 0.540 nan 8.370 nan 0.000 0.441 466 T N -1.534 113.016 114.554 -0.007 0.000 2.918 466 T HA 0.460 4.812 4.350 0.003 0.000 0.302 466 T C 0.413 175.101 174.700 -0.020 0.000 1.045 466 T CA -0.792 61.303 62.100 -0.007 0.000 1.114 466 T CB 0.823 69.692 68.868 0.002 0.000 0.965 466 T HN 0.233 nan 8.240 nan 0.000 0.540 467 V N -0.869 119.035 119.914 -0.017 0.000 3.040 467 V HA 0.856 4.978 4.120 0.003 0.000 0.312 467 V C -0.385 175.698 176.094 -0.018 0.000 1.115 467 V CA -0.953 61.332 62.300 -0.025 0.000 0.998 467 V CB 2.068 33.875 31.823 -0.026 0.000 1.042 467 V HN 1.004 nan 8.190 nan 0.000 0.433 468 T N 4.270 118.812 114.554 -0.021 0.000 2.963 468 T HA 0.595 4.947 4.350 0.003 0.000 0.328 468 T C -0.403 174.276 174.700 -0.034 0.000 1.048 468 T CA -0.219 61.868 62.100 -0.021 0.000 1.033 468 T CB 0.573 69.444 68.868 0.005 0.000 1.010 468 T HN 0.620 nan 8.240 nan 0.000 0.469 469 L N 2.485 123.677 121.223 -0.051 0.000 2.416 469 L HA 0.567 4.909 4.340 0.003 0.000 0.262 469 L C 0.355 177.188 176.870 -0.061 0.000 1.093 469 L CA -0.936 53.877 54.840 -0.045 0.000 0.801 469 L CB 1.055 43.089 42.059 -0.042 0.000 1.191 469 L HN 0.420 nan 8.230 nan 0.000 0.459 470 Q N 2.414 122.193 119.800 -0.036 0.000 2.290 470 Q HA 0.546 4.888 4.340 0.003 0.000 0.269 470 Q C -1.511 174.483 176.000 -0.009 0.000 1.016 470 Q CA -0.442 55.340 55.803 -0.035 0.000 0.754 470 Q CB 2.662 31.389 28.738 -0.018 0.000 1.247 470 Q HN 0.445 nan 8.270 nan 0.000 0.451 471 L N 0.779 121.991 121.223 -0.019 0.000 2.329 471 L HA 0.627 4.969 4.340 0.003 0.000 0.279 471 L C 0.666 177.557 176.870 0.034 0.000 1.014 471 L CA -0.407 54.438 54.840 0.008 0.000 0.814 471 L CB 1.436 43.480 42.059 -0.025 0.000 1.257 471 L HN 0.743 nan 8.230 nan 0.000 0.424 472 A N 1.455 124.332 122.820 0.095 0.000 1.884 472 A HA 0.047 4.369 4.320 0.003 0.000 0.212 472 A C 0.656 178.314 177.584 0.124 0.000 1.265 472 A CA 0.632 52.745 52.037 0.127 0.000 0.626 472 A CB -0.149 18.970 19.000 0.199 0.000 0.943 472 A HN 0.744 nan 8.150 nan 0.000 0.466 473 D N -0.327 120.174 120.400 0.169 0.000 3.139 473 D HA 0.507 5.149 4.640 0.003 0.000 0.268 473 D C -0.874 175.449 176.300 0.038 0.000 1.322 473 D CA 0.348 54.423 54.000 0.125 0.000 0.940 473 D CB 0.332 41.265 40.800 0.221 0.000 1.050 473 D HN 0.318 nan 8.370 nan 0.000 0.503 474 I N -0.331 120.250 120.570 0.019 0.000 2.752 474 I HA 0.260 4.432 4.170 0.003 0.000 0.295 474 I C -0.850 175.262 176.117 -0.008 0.000 1.219 474 I CA -0.706 60.589 61.300 -0.008 0.000 1.030 474 I CB 2.116 40.096 38.000 -0.034 0.000 1.259 474 I HN -0.208 nan 8.210 nan 0.000 0.423 475 E N 3.665 123.858 120.200 -0.012 0.000 2.283 475 E HA 0.172 4.524 4.350 0.003 0.000 0.271 475 E C 0.436 177.023 176.600 -0.022 0.000 1.031 475 E CA -0.318 56.075 56.400 -0.011 0.000 0.868 475 E CB 2.275 31.971 29.700 -0.006 0.000 1.094 475 E HN 0.524 nan 8.360 nan 0.000 0.401 476 V N 3.303 123.207 119.914 -0.016 0.000 2.332 476 V HA -0.306 3.816 4.120 0.003 0.000 0.248 476 V C 1.587 177.667 176.094 -0.024 0.000 1.055 476 V CA 2.762 65.049 62.300 -0.020 0.000 1.038 476 V CB -0.557 31.263 31.823 -0.004 0.000 0.651 476 V HN 0.773 nan 8.190 nan 0.000 0.450 477 N N -0.510 118.178 118.700 -0.020 0.000 2.550 477 N HA -0.134 4.608 4.740 0.003 0.000 0.186 477 N C 1.362 176.849 175.510 -0.038 0.000 1.110 477 N CA 0.875 53.911 53.050 -0.023 0.000 0.912 477 N CB -0.350 38.126 38.487 -0.018 0.000 0.968 477 N HN 0.622 nan 8.380 nan 0.000 0.448 478 Q N -0.243 119.530 119.800 -0.045 0.000 2.375 478 Q HA 0.331 4.673 4.340 0.003 0.000 0.316 478 Q C -1.268 174.683 176.000 -0.080 0.000 0.927 478 Q CA -0.232 55.534 55.803 -0.062 0.000 1.029 478 Q CB 0.256 28.961 28.738 -0.055 0.000 1.202 478 Q HN 0.195 nan 8.270 nan 0.000 0.431 479 L N 0.560 121.738 121.223 -0.075 0.000 2.973 479 L HA 0.303 4.645 4.340 0.003 0.000 0.254 479 L C -1.599 175.232 176.870 -0.064 0.000 0.947 479 L CA 0.053 54.843 54.840 -0.082 0.000 1.064 479 L CB 1.305 43.316 42.059 -0.079 0.000 1.534 479 L HN 0.123 nan 8.230 nan 0.000 0.504 480 R N 4.542 125.002 120.500 -0.066 0.000 2.750 480 R HA 0.736 5.078 4.340 0.003 0.000 0.281 480 R C -2.612 173.667 176.300 -0.035 0.000 0.972 480 R CA -1.968 54.106 56.100 -0.043 0.000 0.912 480 R CB 1.486 31.758 30.300 -0.047 0.000 1.187 480 R HN 0.256 nan 8.270 nan 0.000 0.464 481 P HA -0.087 nan 4.420 nan 0.000 0.264 481 P C 0.666 177.967 177.300 0.001 0.000 1.183 481 P CA 1.101 64.200 63.100 -0.001 0.000 0.763 481 P CB 0.604 32.314 31.700 0.017 0.000 0.807 482 G N 2.175 110.974 108.800 -0.001 0.000 2.254 482 G HA2 -0.179 3.783 3.960 0.003 0.000 0.225 482 G HA3 -0.179 3.783 3.960 0.003 0.000 0.225 482 G C -0.067 174.827 174.900 -0.010 0.000 1.003 482 G CA -0.248 44.857 45.100 0.008 0.000 0.622 482 G HN 0.506 nan 8.290 nan 0.000 0.507 483 D N 0.657 121.033 120.400 -0.041 0.000 2.423 483 D HA 0.477 5.119 4.640 0.003 0.000 0.238 483 D C 0.697 176.955 176.300 -0.070 0.000 1.142 483 D CA 0.451 54.405 54.000 -0.077 0.000 0.884 483 D CB 0.858 41.592 40.800 -0.109 0.000 1.199 483 D HN 0.388 nan 8.370 nan 0.000 0.438 484 I N 2.602 123.121 120.570 -0.085 0.000 2.406 484 I HA 0.169 4.341 4.170 0.003 0.000 0.290 484 I C -0.087 175.966 176.117 -0.107 0.000 0.999 484 I CA -0.907 60.349 61.300 -0.074 0.000 1.124 484 I CB 1.054 39.022 38.000 -0.054 0.000 1.289 484 I HN 0.043 nan 8.210 nan 0.000 0.441 485 L N 3.718 124.883 121.223 -0.097 0.000 2.358 485 L HA 0.874 5.216 4.340 0.003 0.000 0.268 485 L C 0.010 176.839 176.870 -0.067 0.000 1.032 485 L CA -0.341 54.429 54.840 -0.117 0.000 0.805 485 L CB 0.991 42.970 42.059 -0.133 0.000 1.253 485 L HN 0.757 nan 8.230 nan 0.000 0.452 486 S N -0.772 114.895 115.700 -0.055 0.000 2.703 486 S HA 0.502 4.974 4.470 0.003 0.000 0.273 486 S C -0.903 173.696 174.600 -0.002 0.000 1.178 486 S CA -1.057 57.138 58.200 -0.008 0.000 0.838 486 S CB 1.518 64.728 63.200 0.017 0.000 1.178 486 S HN 0.712 nan 8.310 nan 0.000 0.494 487 N N -0.186 118.518 118.700 0.006 0.000 2.434 487 N HA 0.335 5.077 4.740 0.003 0.000 0.266 487 N C 0.101 175.576 175.510 -0.058 0.000 1.223 487 N CA -0.378 52.667 53.050 -0.009 0.000 0.972 487 N CB 0.152 38.660 38.487 0.035 0.000 1.207 487 N HN 0.673 nan 8.380 nan 0.000 0.525 488 Y N 0.284 120.541 120.300 -0.072 0.000 2.439 488 Y HA -0.071 4.481 4.550 0.003 0.000 0.292 488 Y C 0.262 176.090 175.900 -0.120 0.000 1.130 488 Y CA 0.616 58.581 58.100 -0.225 0.000 1.254 488 Y CB 0.145 38.438 38.460 -0.279 0.000 1.000 488 Y HN 0.431 nan 8.280 nan 0.000 0.554 489 E N 1.183 121.432 120.200 0.083 0.000 2.194 489 E HA 0.089 4.441 4.350 0.003 0.000 0.284 489 E C -0.377 176.245 176.600 0.037 0.000 1.035 489 E CA -0.209 56.220 56.400 0.049 0.000 0.836 489 E CB -0.044 29.683 29.700 0.044 0.000 1.070 489 E HN 0.136 nan 8.360 nan 0.000 0.401 490 N N 2.665 121.384 118.700 0.032 0.000 2.641 490 N HA -0.120 4.622 4.740 0.003 0.000 0.267 490 N C -2.418 173.116 175.510 0.039 0.000 1.087 490 N CA 0.104 53.173 53.050 0.032 0.000 0.731 490 N CB -0.875 37.629 38.487 0.027 0.000 0.886 490 N HN 0.393 nan 8.380 nan 0.000 0.547 491 P HA 0.132 nan 4.420 nan 0.000 0.276 491 P C 0.476 177.822 177.300 0.076 0.000 1.244 491 P CA -0.364 62.786 63.100 0.083 0.000 0.801 491 P CB 1.025 32.795 31.700 0.117 0.000 1.006 492 V N 2.525 122.481 119.914 0.069 0.000 2.872 492 V HA 0.039 4.161 4.120 0.003 0.000 0.307 492 V C 0.618 176.742 176.094 0.050 0.000 1.072 492 V CA 0.165 62.487 62.300 0.036 0.000 1.148 492 V CB -0.189 31.633 31.823 -0.002 0.000 0.954 492 V HN 0.493 nan 8.190 nan 0.000 0.490 493 R N 4.987 125.510 120.500 0.038 0.000 2.393 493 R HA 0.474 4.816 4.340 0.003 0.000 0.310 493 R C -0.173 176.146 176.300 0.033 0.000 0.968 493 R CA -0.723 55.406 56.100 0.048 0.000 0.867 493 R CB 0.904 31.237 30.300 0.054 0.000 1.124 493 R HN 0.867 nan 8.270 nan 0.000 0.450 494 R N 3.004 123.519 120.500 0.026 0.000 2.346 494 R HA 0.462 4.804 4.340 0.003 0.000 0.311 494 R C -0.781 175.554 176.300 0.059 0.000 0.983 494 R CA -0.613 55.492 56.100 0.009 0.000 0.880 494 R CB 1.259 31.525 30.300 -0.056 0.000 1.100 494 R HN 0.364 nan 8.270 nan 0.000 0.453 495 V N 0.871 120.858 119.914 0.123 0.000 3.040 495 V HA 0.513 4.635 4.120 0.003 0.000 0.312 495 V C 0.524 176.825 176.094 0.345 0.000 1.115 495 V CA -1.176 61.250 62.300 0.210 0.000 0.998 495 V CB 2.086 34.059 31.823 0.250 0.000 1.042 495 V HN 0.925 nan 8.190 nan 0.000 0.433 496 R N 1.917 122.604 120.500 0.311 0.000 2.173 496 R HA 0.371 4.713 4.340 0.003 0.000 0.208 496 R C 0.648 177.166 176.300 0.365 0.000 1.035 496 R CA 1.234 57.557 56.100 0.372 0.000 1.004 496 R CB -0.049 30.366 30.300 0.191 0.000 0.917 496 R HN 1.238 nan 8.270 nan 0.000 0.462 497 S N -1.370 114.473 115.700 0.239 0.000 2.565 497 S HA 0.611 5.082 4.470 0.003 0.000 0.269 497 S C -0.784 173.888 174.600 0.120 0.000 1.153 497 S CA -0.938 57.265 58.200 0.005 0.000 0.835 497 S CB 1.145 64.280 63.200 -0.108 0.000 1.122 497 S HN 0.257 nan 8.310 nan 0.000 0.462 498 F N -1.141 118.735 119.950 -0.123 0.000 2.685 498 F HA 0.894 5.423 4.527 0.003 0.000 0.315 498 F C -1.569 174.187 175.800 -0.074 0.000 1.126 498 F CA -1.385 56.576 58.000 -0.065 0.000 0.950 498 F CB 0.824 39.797 39.000 -0.044 0.000 1.360 498 F HN 0.492 nan 8.300 nan 0.000 0.469 499 V N 1.567 121.576 119.914 0.160 0.000 2.547 499 V HA 0.885 5.007 4.120 0.003 0.000 0.299 499 V C -0.208 176.023 176.094 0.229 0.000 1.040 499 V CA -0.256 62.087 62.300 0.072 0.000 0.913 499 V CB 1.103 32.956 31.823 0.050 0.000 0.992 499 V HN 1.193 nan 8.190 nan 0.000 0.449 500 A N 3.377 126.296 122.820 0.164 0.000 2.515 500 A HA 0.726 5.048 4.320 0.003 0.000 0.298 500 A C -0.701 176.979 177.584 0.159 0.000 1.059 500 A CA -0.671 51.535 52.037 0.282 0.000 0.698 500 A CB 1.426 20.752 19.000 0.542 0.000 1.289 500 A HN 0.774 nan 8.150 nan 0.000 0.404 501 E N 2.109 122.387 120.200 0.131 0.000 1.986 501 E HA 0.333 4.685 4.350 0.003 0.000 0.264 501 E C -0.124 176.483 176.600 0.012 0.000 1.023 501 E CA -0.182 56.247 56.400 0.048 0.000 0.834 501 E CB 0.489 30.201 29.700 0.020 0.000 1.111 501 E HN 0.627 nan 8.360 nan 0.000 0.417 502 I N -0.603 119.974 120.570 0.011 0.000 2.970 502 I HA 0.414 4.586 4.170 0.003 0.000 0.310 502 I C -0.213 175.829 176.117 -0.126 0.000 1.010 502 I CA -0.737 60.523 61.300 -0.067 0.000 1.228 502 I CB 1.053 39.047 38.000 -0.011 0.000 1.433 502 I HN 0.262 nan 8.210 nan 0.000 0.573 503 Q N 1.603 121.271 119.800 -0.220 0.000 2.315 503 Q HA 0.387 4.729 4.340 0.003 0.000 0.273 503 Q C -1.290 174.407 176.000 -0.505 0.000 1.053 503 Q CA -0.620 55.031 55.803 -0.254 0.000 0.817 503 Q CB 2.438 31.072 28.738 -0.173 0.000 1.326 503 Q HN 0.867 nan 8.270 nan 0.000 0.423 504 T N 2.062 116.351 114.554 -0.442 0.000 2.925 504 T HA 0.656 5.008 4.350 0.003 0.000 0.285 504 T C -0.778 173.598 174.700 -0.540 0.000 1.021 504 T CA -0.218 61.561 62.100 -0.534 0.000 1.042 504 T CB 0.375 69.094 68.868 -0.249 0.000 1.037 504 T HN 0.394 nan 8.240 nan 0.000 0.481 505 F N 0.297 120.187 119.950 -0.100 0.000 2.750 505 F HA 0.469 4.997 4.527 0.003 0.000 0.295 505 F C 0.914 176.622 175.800 -0.154 0.000 1.251 505 F CA -1.080 56.825 58.000 -0.158 0.000 1.043 505 F CB -0.049 38.876 39.000 -0.124 0.000 1.928 505 F HN 0.307 nan 8.300 nan 0.000 0.526 506 D N 1.921 122.377 120.400 0.092 0.000 2.359 506 D HA 0.278 4.920 4.640 0.003 0.000 0.250 506 D C -0.408 175.853 176.300 -0.065 0.000 1.264 506 D CA 0.357 54.341 54.000 -0.026 0.000 0.911 506 D CB -0.215 40.548 40.800 -0.061 0.000 1.056 506 D HN 0.401 nan 8.370 nan 0.000 0.499 507 I N -0.734 119.791 120.570 -0.076 0.000 2.740 507 I HA 0.385 4.557 4.170 0.003 0.000 0.303 507 I C 0.744 176.800 176.117 -0.102 0.000 1.044 507 I CA -0.793 60.451 61.300 -0.094 0.000 1.064 507 I CB 2.149 40.135 38.000 -0.023 0.000 1.249 507 I HN 0.124 nan 8.210 nan 0.000 0.433 508 H N 3.652 122.732 119.070 0.017 0.000 2.501 508 H HA 0.193 4.751 4.556 0.003 0.000 0.317 508 H C 1.071 176.399 175.328 0.001 0.000 1.057 508 H CA 1.059 57.112 56.048 0.008 0.000 1.371 508 H CB -0.452 29.315 29.762 0.009 0.000 1.501 508 H HN 0.807 nan 8.280 nan 0.000 0.620 509 G N 2.448 111.343 108.800 0.158 0.000 2.527 509 G HA2 0.253 4.215 3.960 0.003 0.000 0.248 509 G HA3 0.253 4.215 3.960 0.003 0.000 0.248 509 G C -2.183 172.745 174.900 0.047 0.000 1.231 509 G CA -0.702 44.439 45.100 0.068 0.000 0.838 509 G HN 0.210 nan 8.290 nan 0.000 0.570 510 P HA 0.227 nan 4.420 nan 0.000 0.274 510 P C -0.080 177.241 177.300 0.035 0.000 1.246 510 P CA -0.434 62.687 63.100 0.034 0.000 0.795 510 P CB 1.226 32.957 31.700 0.050 0.000 1.006 511 I N 1.575 122.162 120.570 0.029 0.000 2.436 511 I HA 0.061 4.233 4.170 0.003 0.000 0.289 511 I C 0.815 176.950 176.117 0.030 0.000 1.083 511 I CA -0.089 61.222 61.300 0.019 0.000 1.372 511 I CB -0.247 37.752 38.000 -0.002 0.000 1.408 511 I HN 0.069 nan 8.210 nan 0.000 0.516 512 L N 5.120 126.358 121.223 0.026 0.000 2.418 512 L HA 0.215 4.557 4.340 0.003 0.000 0.265 512 L C 0.870 177.741 176.870 0.002 0.000 1.143 512 L CA -0.296 54.561 54.840 0.029 0.000 0.809 512 L CB 1.070 43.144 42.059 0.025 0.000 1.124 512 L HN 0.519 nan 8.230 nan 0.000 0.456 513 S N 1.013 116.712 115.700 -0.003 0.000 2.429 513 S HA 0.385 4.857 4.470 0.003 0.000 0.292 513 S C 0.746 175.330 174.600 -0.026 0.000 1.183 513 S CA 0.560 58.745 58.200 -0.025 0.000 1.088 513 S CB -0.517 62.665 63.200 -0.030 0.000 1.018 513 S HN 0.948 nan 8.310 nan 0.000 0.511 514 G N 3.330 112.107 108.800 -0.037 0.000 2.227 514 G HA2 -0.169 3.793 3.960 0.003 0.000 0.168 514 G HA3 -0.169 3.793 3.960 0.003 0.000 0.168 514 G C 0.126 175.007 174.900 -0.030 0.000 1.006 514 G CA -0.097 44.982 45.100 -0.036 0.000 0.684 514 G HN 0.724 nan 8.290 nan 0.000 0.489 515 S N 1.046 116.729 115.700 -0.028 0.000 2.576 515 S HA 0.527 4.999 4.470 0.003 0.000 0.276 515 S C 0.525 175.109 174.600 -0.027 0.000 1.339 515 S CA 0.488 58.677 58.200 -0.018 0.000 1.039 515 S CB 1.121 64.316 63.200 -0.009 0.000 0.902 515 S HN 0.366 nan 8.310 nan 0.000 0.516 516 T N 4.787 119.333 114.554 -0.014 0.000 2.733 516 T HA 0.467 4.819 4.350 0.003 0.000 0.294 516 T C -0.569 174.132 174.700 0.001 0.000 0.956 516 T CA -0.527 61.565 62.100 -0.013 0.000 0.987 516 T CB 0.140 69.008 68.868 -0.001 0.000 0.920 516 T HN 0.153 nan 8.240 nan 0.000 0.470 517 L N 3.051 124.272 121.223 -0.004 0.000 2.283 517 L HA 0.666 5.008 4.340 0.003 0.000 0.259 517 L C -0.197 176.691 176.870 0.031 0.000 1.027 517 L CA -1.204 53.651 54.840 0.025 0.000 0.828 517 L CB 1.758 43.835 42.059 0.031 0.000 1.380 517 L HN 0.308 nan 8.230 nan 0.000 0.425 518 V N 2.291 122.252 119.914 0.077 0.000 2.347 518 V HA 0.412 4.534 4.120 0.003 0.000 0.280 518 V C 0.002 176.176 176.094 0.134 0.000 1.021 518 V CA -0.605 61.737 62.300 0.070 0.000 0.847 518 V CB 1.627 33.510 31.823 0.100 0.000 0.990 518 V HN 0.553 nan 8.190 nan 0.000 0.444 519 L N 5.309 126.552 121.223 0.034 0.000 2.326 519 L HA 0.528 4.870 4.340 0.003 0.000 0.278 519 L C -0.328 176.553 176.870 0.018 0.000 1.092 519 L CA -0.018 54.875 54.840 0.088 0.000 0.810 519 L CB 0.539 42.588 42.059 -0.015 0.000 1.153 519 L HN 0.624 nan 8.230 nan 0.000 0.439 520 H N 6.627 125.776 119.070 0.132 0.000 2.887 520 H HA 0.203 4.761 4.556 0.003 0.000 0.300 520 H C -0.227 175.183 175.328 0.136 0.000 1.038 520 H CA -0.632 55.480 56.048 0.107 0.000 1.352 520 H CB 1.926 31.750 29.762 0.105 0.000 1.473 520 H HN 0.557 nan 8.280 nan 0.000 0.503 521 L N 1.973 123.288 121.223 0.152 0.000 2.814 521 L HA 0.366 4.708 4.340 0.003 0.000 0.183 521 L C 1.583 178.513 176.870 0.100 0.000 1.362 521 L CA 1.097 56.020 54.840 0.139 0.000 1.674 521 L CB -0.470 41.635 42.059 0.077 0.000 1.673 521 L HN 0.681 nan 8.230 nan 0.000 0.869 522 G N -0.728 108.106 108.800 0.058 0.000 2.964 522 G HA2 0.030 3.992 3.960 0.003 0.000 0.191 522 G HA3 0.030 3.992 3.960 0.003 0.000 0.191 522 G C 1.169 176.099 174.900 0.050 0.000 1.978 522 G CA -0.147 44.981 45.100 0.047 0.000 0.861 522 G HN 0.266 nan 8.290 nan 0.000 0.584 523 R N 0.508 121.029 120.500 0.035 0.000 2.275 523 R HA 0.029 4.371 4.340 0.003 0.000 0.199 523 R C 1.104 177.416 176.300 0.020 0.000 0.989 523 R CA 0.407 56.527 56.100 0.034 0.000 1.016 523 R CB -0.451 29.866 30.300 0.029 0.000 0.918 523 R HN 0.417 nan 8.270 nan 0.000 0.473 524 T N 0.380 114.940 114.554 0.010 0.000 2.779 524 T HA 0.256 4.608 4.350 0.003 0.000 0.296 524 T C -0.106 174.532 174.700 -0.103 0.000 0.938 524 T CA -0.458 61.629 62.100 -0.022 0.000 1.119 524 T CB 0.772 69.634 68.868 -0.011 0.000 0.891 524 T HN -0.024 nan 8.240 nan 0.000 0.526 525 V N 3.343 123.160 119.914 -0.162 0.000 2.483 525 V HA 0.855 4.977 4.120 0.003 0.000 0.297 525 V C -0.495 175.451 176.094 -0.248 0.000 1.027 525 V CA -0.212 61.880 62.300 -0.347 0.000 0.855 525 V CB 1.493 32.937 31.823 -0.631 0.000 0.995 525 V HN 1.060 nan 8.190 nan 0.000 0.424 526 T N 3.555 117.961 114.554 -0.248 0.000 2.868 526 T HA 0.564 4.916 4.350 0.003 0.000 0.306 526 T C -0.457 174.186 174.700 -0.096 0.000 1.224 526 T CA -0.254 61.737 62.100 -0.181 0.000 1.012 526 T CB 2.018 70.637 68.868 -0.415 0.000 1.221 526 T HN 0.944 nan 8.240 nan 0.000 0.499 527 S N 1.598 117.283 115.700 -0.025 0.000 2.513 527 S HA 0.618 5.090 4.470 0.003 0.000 0.276 527 S C 0.027 174.633 174.600 0.010 0.000 1.254 527 S CA -0.659 57.542 58.200 0.001 0.000 1.053 527 S CB 0.720 63.934 63.200 0.022 0.000 0.958 527 S HN 0.796 nan 8.310 nan 0.000 0.491 528 V N 0.403 120.297 119.914 -0.033 0.000 3.102 528 V HA 0.959 5.081 4.120 0.003 0.000 0.312 528 V C -0.361 175.672 176.094 -0.101 0.000 1.135 528 V CA -1.109 61.130 62.300 -0.101 0.000 1.022 528 V CB 1.909 33.599 31.823 -0.222 0.000 1.056 528 V HN 0.828 nan 8.190 nan 0.000 0.436 529 S N 2.328 117.943 115.700 -0.142 0.000 2.503 529 S HA 0.816 5.288 4.470 0.003 0.000 0.301 529 S C -0.853 173.638 174.600 -0.181 0.000 1.087 529 S CA -0.677 57.450 58.200 -0.122 0.000 1.042 529 S CB 1.658 64.808 63.200 -0.085 0.000 1.043 529 S HN 1.308 nan 8.310 nan 0.000 0.489 530 L N 2.367 123.505 121.223 -0.141 0.000 2.313 530 L HA 0.636 4.978 4.340 0.003 0.000 0.283 530 L C -0.572 176.227 176.870 -0.118 0.000 1.013 530 L CA -0.526 54.221 54.840 -0.156 0.000 0.816 530 L CB 1.369 43.361 42.059 -0.111 0.000 1.236 530 L HN 0.922 nan 8.230 nan 0.000 0.419 531 K N 6.032 126.351 120.400 -0.134 0.000 2.244 531 K HA 0.522 4.844 4.320 0.003 0.000 0.260 531 K C -0.984 175.562 176.600 -0.090 0.000 0.951 531 K CA -0.664 55.564 56.287 -0.099 0.000 0.826 531 K CB 1.356 33.797 32.500 -0.099 0.000 1.108 531 K HN 0.630 nan 8.250 nan 0.000 0.433 532 I N 4.745 125.273 120.570 -0.069 0.000 2.496 532 I HA 0.006 4.178 4.170 0.003 0.000 0.285 532 I C 1.028 177.108 176.117 -0.061 0.000 1.080 532 I CA -0.540 60.721 61.300 -0.065 0.000 1.404 532 I CB 1.375 39.337 38.000 -0.062 0.000 1.403 532 I HN 0.503 nan 8.210 nan 0.000 0.539 533 V N 3.283 123.163 119.914 -0.057 0.000 2.521 533 V HA 0.090 4.212 4.120 0.003 0.000 0.239 533 V C 0.766 176.833 176.094 -0.046 0.000 1.053 533 V CA 0.985 63.257 62.300 -0.048 0.000 1.073 533 V CB 0.266 32.065 31.823 -0.041 0.000 0.746 533 V HN 0.870 nan 8.190 nan 0.000 0.476 534 T N -2.108 112.418 114.554 -0.047 0.000 2.840 534 T HA 0.537 4.889 4.350 0.003 0.000 0.317 534 T C -0.308 174.361 174.700 -0.053 0.000 1.401 534 T CA -0.067 62.004 62.100 -0.048 0.000 1.028 534 T CB 1.937 70.783 68.868 -0.037 0.000 1.317 534 T HN -0.202 nan 8.240 nan 0.000 0.495 535 V N 2.026 121.904 119.914 -0.059 0.000 3.505 535 V HA 0.360 4.482 4.120 0.003 0.000 0.200 535 V C 0.874 176.940 176.094 -0.047 0.000 1.192 535 V CA -0.161 62.103 62.300 -0.059 0.000 1.397 535 V CB -0.051 31.727 31.823 -0.075 0.000 1.403 535 V HN 0.781 nan 8.190 nan 0.000 0.489 536 N N 2.313 120.987 118.700 -0.044 0.000 3.259 536 N HA 0.157 4.899 4.740 0.003 0.000 0.308 536 N C 0.658 176.151 175.510 -0.029 0.000 1.334 536 N CA 0.333 53.363 53.050 -0.034 0.000 1.202 536 N CB -0.975 37.495 38.487 -0.028 0.000 1.485 536 N HN 0.600 nan 8.380 nan 0.000 0.549 537 N N -0.337 118.345 118.700 -0.029 0.000 2.936 537 N HA -0.228 4.514 4.740 0.003 0.000 0.236 537 N C -0.872 174.621 175.510 -0.028 0.000 0.930 537 N CA 1.104 54.139 53.050 -0.025 0.000 0.966 537 N CB -0.302 38.174 38.487 -0.018 0.000 1.090 537 N HN 0.371 nan 8.380 nan 0.000 0.592 538 K N 0.922 121.301 120.400 -0.035 0.000 2.203 538 K HA 0.413 4.735 4.320 0.003 0.000 0.251 538 K C -0.218 176.350 176.600 -0.052 0.000 0.944 538 K CA -0.640 55.624 56.287 -0.039 0.000 0.829 538 K CB 1.414 33.892 32.500 -0.037 0.000 1.125 538 K HN 0.095 nan 8.250 nan 0.000 0.430 539 R N 0.888 121.357 120.500 -0.051 0.000 2.623 539 R HA 0.094 4.436 4.340 0.003 0.000 0.271 539 R C -0.122 176.123 176.300 -0.090 0.000 1.043 539 R CA 0.460 56.524 56.100 -0.061 0.000 1.083 539 R CB 0.652 30.923 30.300 -0.048 0.000 0.974 539 R HN 0.518 nan 8.270 nan 0.000 0.436 540 S N 0.565 116.195 115.700 -0.116 0.000 2.547 540 S HA 0.369 4.841 4.470 0.003 0.000 0.270 540 S C -0.442 174.038 174.600 -0.200 0.000 1.150 540 S CA -0.893 57.188 58.200 -0.199 0.000 0.850 540 S CB 1.723 64.785 63.200 -0.230 0.000 1.118 540 S HN 0.596 nan 8.310 nan 0.000 0.461 541 R N 1.500 121.814 120.500 -0.310 0.000 2.362 541 R HA 0.368 4.710 4.340 0.003 0.000 0.227 541 R C -0.208 176.067 176.300 -0.042 0.000 0.905 541 R CA 0.380 56.400 56.100 -0.133 0.000 1.067 541 R CB 0.012 30.306 30.300 -0.011 0.000 1.078 541 R HN 0.805 nan 8.270 nan 0.000 0.516 542 H N -2.432 116.627 119.070 -0.020 0.000 3.112 542 H HA 0.236 4.794 4.556 0.003 0.000 0.347 542 H C -1.358 173.955 175.328 -0.024 0.000 1.188 542 H CA -0.956 55.081 56.048 -0.020 0.000 1.240 542 H CB 0.379 30.133 29.762 -0.014 0.000 1.920 542 H HN 0.008 nan 8.280 nan 0.000 0.535 543 I N 2.444 123.059 120.570 0.075 0.000 2.359 543 I HA 0.652 4.824 4.170 0.003 0.000 0.284 543 I C -0.137 176.002 176.117 0.036 0.000 1.018 543 I CA -0.322 60.991 61.300 0.021 0.000 1.173 543 I CB 0.389 38.371 38.000 -0.029 0.000 1.326 543 I HN 0.811 nan 8.210 nan 0.000 0.462 544 A N 4.727 127.579 122.820 0.053 0.000 2.301 544 A HA 0.651 4.973 4.320 0.003 0.000 0.287 544 A C 0.379 177.957 177.584 -0.011 0.000 1.274 544 A CA -0.447 51.611 52.037 0.035 0.000 0.865 544 A CB 0.149 19.184 19.000 0.058 0.000 1.324 544 A HN 0.706 nan 8.150 nan 0.000 0.508 545 S N 0.393 116.084 115.700 -0.016 0.000 2.579 545 S HA 0.325 4.797 4.470 0.003 0.000 0.275 545 S C 0.111 174.680 174.600 -0.052 0.000 1.345 545 S CA -0.373 57.802 58.200 -0.040 0.000 1.031 545 S CB 0.173 63.353 63.200 -0.033 0.000 0.892 545 S HN 0.572 nan 8.310 nan 0.000 0.529 546 R N 0.521 120.970 120.500 -0.085 0.000 3.188 546 R HA -0.143 4.199 4.340 0.003 0.000 0.247 546 R C -0.975 175.289 176.300 -0.060 0.000 0.918 546 R CA 0.789 56.835 56.100 -0.090 0.000 0.629 546 R CB -1.943 28.312 30.300 -0.076 0.000 1.087 546 R HN 0.641 nan 8.270 nan 0.000 0.462 547 K N 0.588 120.939 120.400 -0.082 0.000 2.498 547 K HA 0.392 4.714 4.320 0.003 0.000 0.254 547 K C -0.072 176.477 176.600 -0.085 0.000 0.933 547 K CA -0.927 55.321 56.287 -0.065 0.000 0.806 547 K CB 2.172 34.642 32.500 -0.051 0.000 1.301 547 K HN 0.155 nan 8.250 nan 0.000 0.432 548 R N 1.029 121.490 120.500 -0.066 0.000 2.582 548 R HA 0.725 5.067 4.340 0.003 0.000 0.271 548 R C -0.563 175.700 176.300 -0.062 0.000 1.078 548 R CA -0.827 55.231 56.100 -0.069 0.000 1.127 548 R CB 0.828 31.096 30.300 -0.054 0.000 1.038 548 R HN 0.537 nan 8.270 nan 0.000 0.500 549 A N 1.826 124.612 122.820 -0.058 0.000 2.566 549 A HA 0.390 4.712 4.320 0.003 0.000 0.297 549 A C -1.749 175.817 177.584 -0.030 0.000 1.059 549 A CA -0.806 51.203 52.037 -0.047 0.000 0.691 549 A CB 1.620 20.587 19.000 -0.054 0.000 1.282 549 A HN 0.523 nan 8.150 nan 0.000 0.401 550 L N 3.097 124.304 121.223 -0.026 0.000 2.275 550 L HA 0.771 5.113 4.340 0.003 0.000 0.288 550 L C -0.162 176.690 176.870 -0.029 0.000 1.046 550 L CA -0.093 54.739 54.840 -0.015 0.000 0.805 550 L CB 1.267 43.318 42.059 -0.013 0.000 1.193 550 L HN 1.234 nan 8.230 nan 0.000 0.426 551 V N 2.797 122.693 119.914 -0.029 0.000 3.078 551 V HA 0.698 4.820 4.120 0.003 0.000 0.311 551 V C -0.805 175.215 176.094 -0.124 0.000 1.138 551 V CA -1.059 61.199 62.300 -0.071 0.000 1.007 551 V CB 1.961 33.742 31.823 -0.069 0.000 1.045 551 V HN 0.848 nan 8.190 nan 0.000 0.432 552 R N 2.148 122.542 120.500 -0.178 0.000 2.360 552 R HA 0.733 5.075 4.340 0.003 0.000 0.318 552 R C -1.367 174.690 176.300 -0.404 0.000 0.950 552 R CA -0.623 55.314 56.100 -0.272 0.000 0.837 552 R CB 1.259 31.449 30.300 -0.183 0.000 1.165 552 R HN 0.885 nan 8.270 nan 0.000 0.458 553 I N 2.799 122.924 120.570 -0.742 0.000 2.359 553 I HA 0.276 4.448 4.170 0.003 0.000 0.294 553 I C -0.321 175.237 176.117 -0.932 0.000 0.987 553 I CA -0.432 60.329 61.300 -0.899 0.000 1.225 553 I CB 2.135 39.391 38.000 -1.241 0.000 1.366 553 I HN 0.550 nan 8.210 nan 0.000 0.466 554 S N 5.582 120.921 115.700 -0.602 0.000 2.502 554 S HA 0.567 5.039 4.470 0.003 0.000 0.304 554 S C -0.536 173.850 174.600 -0.357 0.000 1.097 554 S CA -0.582 57.363 58.200 -0.426 0.000 1.045 554 S CB 1.042 64.120 63.200 -0.203 0.000 1.019 554 S HN 0.245 nan 8.310 nan 0.000 0.481 555 F N 2.063 122.010 119.950 -0.005 0.000 2.443 555 F HA 0.222 4.750 4.527 0.002 0.000 0.353 555 F C 1.070 176.903 175.800 0.055 0.000 1.101 555 F CA -0.653 57.366 58.000 0.032 0.000 1.226 555 F CB 0.426 39.535 39.000 0.181 0.000 1.140 555 F HN 0.379 nan 8.300 nan 0.000 0.557 556 L N 1.786 123.137 121.223 0.213 0.000 2.558 556 L HA 0.059 4.401 4.340 0.003 0.000 0.225 556 L C 0.854 177.828 176.870 0.172 0.000 1.128 556 L CA 1.133 56.056 54.840 0.139 0.000 0.868 556 L CB -0.731 41.374 42.059 0.078 0.000 1.006 556 L HN 0.568 nan 8.230 nan 0.000 0.454 557 D N -0.947 119.622 120.400 0.281 0.000 2.535 557 D HA 0.475 5.117 4.640 0.003 0.000 0.229 557 D C 0.697 177.120 176.300 0.205 0.000 1.238 557 D CA 0.707 54.862 54.000 0.259 0.000 0.824 557 D CB 0.766 41.762 40.800 0.327 0.000 1.045 557 D HN 0.211 nan 8.370 nan 0.000 0.500 558 G N -0.171 108.746 108.800 0.195 0.000 2.352 558 G HA2 -0.108 3.854 3.960 0.003 0.000 0.324 558 G HA3 -0.108 3.854 3.960 0.003 0.000 0.324 558 G C -1.241 173.657 174.900 -0.004 0.000 1.249 558 G CA -0.998 44.110 45.100 0.014 0.000 1.053 558 G HN 0.088 nan 8.290 nan 0.000 0.492 559 L N 0.070 121.168 121.223 -0.209 0.000 2.292 559 L HA 0.727 5.069 4.340 0.003 0.000 0.284 559 L C -0.405 176.159 176.870 -0.511 0.000 1.065 559 L CA -0.467 54.270 54.840 -0.172 0.000 0.806 559 L CB 0.935 42.930 42.059 -0.107 0.000 1.175 559 L HN 0.398 nan 8.230 nan 0.000 0.431 560 F N 3.162 122.858 119.950 -0.424 0.000 2.546 560 F HA 0.535 5.063 4.527 0.002 0.000 0.320 560 F C -2.167 173.454 175.800 -0.300 0.000 1.076 560 F CA -2.142 55.539 58.000 -0.532 0.000 0.928 560 F CB 2.078 40.403 39.000 -1.125 0.000 1.189 560 F HN 0.263 nan 8.300 nan 0.000 0.465 561 P HA 0.528 nan 4.420 nan 0.000 0.296 561 P C -1.453 175.836 177.300 -0.018 0.000 1.306 561 P CA -0.283 62.794 63.100 -0.037 0.000 0.818 561 P CB 1.545 33.202 31.700 -0.072 0.000 0.969 562 L N 0.893 122.111 121.223 -0.009 0.000 2.801 562 L HA 0.836 5.178 4.340 0.003 0.000 0.264 562 L C -1.416 175.440 176.870 -0.024 0.000 1.086 562 L CA -0.843 53.977 54.840 -0.033 0.000 0.920 562 L CB 1.234 43.238 42.059 -0.093 0.000 1.529 562 L HN 0.227 nan 8.230 nan 0.000 0.399 563 C N 0.207 119.487 119.300 -0.034 0.000 2.848 563 C HA 0.656 5.117 4.460 0.003 0.000 0.317 563 C C 0.218 175.197 174.990 -0.018 0.000 1.260 563 C CA -0.863 58.147 59.018 -0.013 0.000 1.656 563 C CB 1.678 29.416 27.740 -0.003 0.000 2.174 563 C HN 0.707 nan 8.230 nan 0.000 0.479 564 L N 1.863 123.090 121.223 0.007 0.000 2.483 564 L HA 0.173 4.515 4.340 0.003 0.000 0.276 564 L C 1.567 178.451 176.870 0.024 0.000 1.213 564 L CA 0.091 54.945 54.840 0.024 0.000 0.843 564 L CB 0.098 42.178 42.059 0.035 0.000 1.107 564 L HN 0.999 nan 8.230 nan 0.000 0.487 565 A N 1.863 124.706 122.820 0.037 0.000 2.015 565 A HA -0.136 4.186 4.320 0.003 0.000 0.219 565 A C 2.020 179.622 177.584 0.031 0.000 1.163 565 A CA 1.226 53.283 52.037 0.034 0.000 0.646 565 A CB -0.387 18.637 19.000 0.040 0.000 0.806 565 A HN 0.935 nan 8.150 nan 0.000 0.448 566 E N -0.777 119.443 120.200 0.033 0.000 2.085 566 E HA -0.224 4.128 4.350 0.003 0.000 0.194 566 E C 1.979 178.594 176.600 0.024 0.000 0.994 566 E CA 1.470 57.889 56.400 0.031 0.000 0.801 566 E CB -0.047 29.672 29.700 0.032 0.000 0.743 566 E HN 0.639 nan 8.360 nan 0.000 0.453 567 E N -1.088 119.125 120.200 0.021 0.000 2.170 567 E HA 0.013 4.365 4.350 0.003 0.000 0.191 567 E C -0.451 176.157 176.600 0.012 0.000 0.981 567 E CA 0.379 56.789 56.400 0.016 0.000 0.830 567 E CB 0.530 30.239 29.700 0.016 0.000 0.775 567 E HN 0.064 nan 8.360 nan 0.000 0.470 568 C N 0.307 119.615 119.300 0.013 0.000 3.212 568 C HA 0.210 4.672 4.460 0.003 0.000 0.367 568 C C -2.017 172.977 174.990 0.007 0.000 0.979 568 C CA -1.385 57.637 59.018 0.007 0.000 1.283 568 C CB 0.523 28.265 27.740 0.003 0.000 1.644 568 C HN 0.220 nan 8.230 nan 0.000 0.575 569 P HA -0.197 nan 4.420 nan 0.000 0.216 569 P C 1.493 178.795 177.300 0.004 0.000 1.167 569 P CA 2.794 65.899 63.100 0.008 0.000 0.914 569 P CB 0.115 31.817 31.700 0.004 0.000 0.793 570 A N -1.695 121.118 122.820 -0.012 0.000 2.125 570 A HA -0.118 4.204 4.320 0.003 0.000 0.219 570 A C 1.950 179.539 177.584 0.008 0.000 1.156 570 A CA 1.310 53.341 52.037 -0.010 0.000 0.671 570 A CB -1.104 17.878 19.000 -0.031 0.000 0.794 570 A HN 0.111 nan 8.150 nan 0.000 0.459 571 L N -2.280 118.947 121.223 0.008 0.000 2.590 571 L HA 0.265 4.606 4.340 0.003 0.000 0.227 571 L C 2.005 178.883 176.870 0.012 0.000 1.099 571 L CA 1.202 56.047 54.840 0.007 0.000 0.872 571 L CB -0.054 42.003 42.059 -0.004 0.000 1.088 571 L HN 0.341 nan 8.230 nan 0.000 0.479 572 G N -1.091 107.727 108.800 0.030 0.000 3.228 572 G HA2 0.129 4.091 3.960 0.003 0.000 0.245 572 G HA3 0.129 4.091 3.960 0.003 0.000 0.245 572 G C 0.568 175.535 174.900 0.111 0.000 1.051 572 G CA -0.327 44.804 45.100 0.051 0.000 0.809 572 G HN 0.123 nan 8.290 nan 0.000 0.531 573 R N 0.357 120.907 120.500 0.082 0.000 2.346 573 R HA 0.611 4.953 4.340 0.003 0.000 0.311 573 R C -1.009 175.360 176.300 0.115 0.000 0.983 573 R CA -0.606 55.509 56.100 0.026 0.000 0.880 573 R CB 1.218 31.512 30.300 -0.010 0.000 1.100 573 R HN 0.268 nan 8.270 nan 0.000 0.453 574 F N -0.040 119.940 119.950 0.051 0.000 2.664 574 F HA 0.677 5.206 4.527 0.004 0.000 0.317 574 F C -0.991 174.874 175.800 0.107 0.000 1.108 574 F CA -1.425 56.622 58.000 0.079 0.000 0.957 574 F CB 1.203 40.252 39.000 0.082 0.000 1.365 574 F HN 0.242 nan 8.300 nan 0.000 0.475 575 I N 2.128 122.923 120.570 0.374 0.000 2.603 575 I HA 0.418 4.590 4.170 0.003 0.000 0.300 575 I C -1.499 174.867 176.117 0.416 0.000 1.017 575 I CA -1.190 60.276 61.300 0.275 0.000 1.098 575 I CB 1.981 40.075 38.000 0.157 0.000 1.279 575 I HN 0.447 nan 8.210 nan 0.000 0.437 576 L N 6.842 128.253 121.223 0.313 0.000 2.296 576 L HA 0.542 4.884 4.340 0.003 0.000 0.286 576 L C -0.179 176.803 176.870 0.187 0.000 1.023 576 L CA -0.273 54.728 54.840 0.267 0.000 0.812 576 L CB 1.165 43.358 42.059 0.223 0.000 1.223 576 L HN 0.540 nan 8.230 nan 0.000 0.421 577 R N 2.723 123.335 120.500 0.187 0.000 2.837 577 R HA 0.677 5.019 4.340 0.003 0.000 0.271 577 R C -0.047 176.321 176.300 0.112 0.000 0.993 577 R CA -0.870 55.309 56.100 0.132 0.000 0.931 577 R CB 2.359 32.717 30.300 0.097 0.000 1.206 577 R HN 0.505 nan 8.270 nan 0.000 0.474 578 R N 0.682 121.235 120.500 0.088 0.000 1.906 578 R HA 0.210 4.552 4.340 0.003 0.000 0.186 578 R C 1.157 177.499 176.300 0.070 0.000 1.615 578 R CA 0.862 57.005 56.100 0.072 0.000 1.265 578 R CB -0.069 30.269 30.300 0.064 0.000 0.976 578 R HN 0.673 nan 8.270 nan 0.000 0.487 579 S N -1.131 114.609 115.700 0.067 0.000 2.477 579 S HA 0.147 4.619 4.470 0.003 0.000 0.162 579 S C 1.481 176.122 174.600 0.067 0.000 0.909 579 S CA 0.376 58.612 58.200 0.061 0.000 1.147 579 S CB -0.184 63.048 63.200 0.054 0.000 0.740 579 S HN 0.604 nan 8.310 nan 0.000 0.478 580 G N 1.407 110.243 108.800 0.061 0.000 2.744 580 G HA2 0.106 4.068 3.960 0.003 0.000 0.211 580 G HA3 0.106 4.068 3.960 0.003 0.000 0.211 580 G C -0.359 174.569 174.900 0.047 0.000 1.146 580 G CA -0.034 45.098 45.100 0.054 0.000 0.787 580 G HN 0.361 nan 8.290 nan 0.000 0.534 581 D N 1.154 121.588 120.400 0.056 0.000 2.256 581 D HA 0.293 4.935 4.640 0.003 0.000 0.250 581 D C 0.447 176.781 176.300 0.058 0.000 1.093 581 D CA 0.062 54.092 54.000 0.049 0.000 0.882 581 D CB 1.677 42.510 40.800 0.055 0.000 1.185 581 D HN 0.076 nan 8.370 nan 0.000 0.437 582 T N -1.274 113.312 114.554 0.053 0.000 2.832 582 T HA 0.289 4.641 4.350 0.003 0.000 0.296 582 T C 0.923 175.741 174.700 0.197 0.000 0.968 582 T CA -0.638 61.525 62.100 0.106 0.000 1.107 582 T CB 0.809 69.725 68.868 0.080 0.000 0.916 582 T HN 0.227 nan 8.240 nan 0.000 0.517 583 V N 0.849 120.881 119.914 0.196 0.000 3.562 583 V HA 0.788 4.910 4.120 0.003 0.000 0.270 583 V C 0.514 176.573 176.094 -0.058 0.000 1.418 583 V CA 0.366 62.743 62.300 0.129 0.000 1.033 583 V CB -0.705 31.148 31.823 0.049 0.000 0.820 583 V HN 1.267 nan 8.190 nan 0.000 0.441 584 A N -0.363 122.410 122.820 -0.079 0.000 2.586 584 A HA 0.985 5.307 4.320 0.003 0.000 0.290 584 A C -0.887 176.593 177.584 -0.174 0.000 1.086 584 A CA -0.119 51.640 52.037 -0.463 0.000 0.665 584 A CB 1.166 20.019 19.000 -0.245 0.000 1.279 584 A HN 1.776 nan 8.150 nan 0.000 0.423 585 A N -0.775 121.859 122.820 -0.310 0.000 2.587 585 A HA 1.007 5.329 4.320 0.003 0.000 0.293 585 A C -0.135 177.195 177.584 -0.423 0.000 1.087 585 A CA 0.007 51.907 52.037 -0.227 0.000 0.692 585 A CB 1.473 20.498 19.000 0.042 0.000 1.291 585 A HN 2.625 nan 8.150 nan 0.000 0.407 586 G N -0.369 107.917 108.800 -0.857 0.000 2.550 586 G HA2 0.640 4.602 3.960 0.003 0.000 0.293 586 G HA3 0.640 4.602 3.960 0.003 0.000 0.293 586 G C -1.103 173.406 174.900 -0.651 0.000 1.402 586 G CA -0.006 44.701 45.100 -0.655 0.000 0.784 586 G HN 1.565 nan 8.290 nan 0.000 0.482 587 I N -0.789 119.685 120.570 -0.160 0.000 2.493 587 I HA 0.768 4.940 4.170 0.003 0.000 0.298 587 I C 0.042 176.311 176.117 0.253 0.000 0.998 587 I CA -1.151 60.168 61.300 0.032 0.000 1.137 587 I CB 1.428 39.439 38.000 0.019 0.000 1.310 587 I HN 0.590 nan 8.210 nan 0.000 0.445 588 V N 5.855 125.928 119.914 0.265 0.000 2.488 588 V HA 0.328 4.450 4.120 0.003 0.000 0.277 588 V C 0.680 176.867 176.094 0.155 0.000 1.046 588 V CA 0.013 62.454 62.300 0.235 0.000 0.986 588 V CB 0.917 32.713 31.823 -0.045 0.000 0.989 588 V HN 0.875 nan 8.190 nan 0.000 0.475 589 K N 3.914 124.420 120.400 0.177 0.000 2.367 589 K HA 0.420 4.742 4.320 0.003 0.000 0.195 589 K C 0.167 176.827 176.600 0.101 0.000 1.060 589 K CA 0.403 56.759 56.287 0.115 0.000 1.022 589 K CB 0.556 33.114 32.500 0.098 0.000 0.894 589 K HN 0.869 nan 8.250 nan 0.000 0.540 590 E N 0.521 120.800 120.200 0.131 0.000 2.363 590 E HA 0.221 4.573 4.350 0.003 0.000 0.281 590 E C -1.459 175.230 176.600 0.148 0.000 0.953 590 E CA -0.679 55.788 56.400 0.111 0.000 0.778 590 E CB 1.820 31.574 29.700 0.089 0.000 1.220 590 E HN -0.188 nan 8.360 nan 0.000 0.431 591 L N 1.905 123.198 121.223 0.117 0.000 2.325 591 L HA 0.444 4.786 4.340 0.003 0.000 0.279 591 L C -0.136 176.803 176.870 0.116 0.000 1.054 591 L CA -0.354 54.568 54.840 0.136 0.000 0.804 591 L CB 0.888 43.009 42.059 0.103 0.000 1.200 591 L HN 0.694 nan 8.230 nan 0.000 0.436 592 C N 0.000 119.380 119.300 0.133 0.000 2.653 592 C HA 0.000 4.462 4.460 0.003 0.000 0.325 592 C CA 0.000 59.074 59.018 0.093 0.000 1.963 592 C CB 0.000 27.779 27.740 0.065 0.000 2.134 592 C HN 0.000 nan 8.230 nan 0.000 0.568