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 3cey_1_B DATA FIRST_RESID 173 DATA SEQUENCE DALVLGFDWG KFLKDHSYKA APVSCFKHVP LYDQWEDVMK GMKVEVLNSD DATA SEQUENCE XXXXXRVYWI ASVIQTAGYR VLLRYEGFEN DASHDFWCNL GTVDVHPIGW DATA SEQUENCE CAINSKILVP PRTIHAKFTD WKGYLMKRLV GSRTLPVDFH IKMVESMKYP DATA SEQUENCE FRQGMRLEVV DKSQVSRTRM AVVDTVIGGR LRLLYEDXXX DDDFWCHMWS DATA SEQUENCE PLIHPVGWSR RVGHGIKXXX XXXXXXXXXX XXXXXCDAVP YLFKKVRAVY DATA SEQUENCE TEGGWFEEGM KLEAIDPLNL GNICVATVcK VLLDGYLMIc VDXXXXXXXX DATA SEQUENCE DWFCYHASSH AIFPATFCQK NDIELTPPKG YXXXTFNWEN YLEKTKSKAA DATA SEQUENCE PSRLFNMDCP NHGFKVGMKL EAVDLMEPRL ICVATVKRVV HRLLSIHFDG DATA SEQUENCE WDSEYDQWVD CESPDIYPVG WCELTGYQLQ PPV 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 173 D HA 0.000 nan 4.640 nan 0.000 0.175 173 D C 0.000 176.298 176.300 -0.003 0.000 2.045 173 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 173 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 174 A N 0.078 122.896 122.820 -0.003 0.000 1.969 174 A HA 0.372 4.763 4.320 0.117 0.000 0.218 174 A C 1.295 178.877 177.584 -0.004 0.000 1.169 174 A CA 0.933 52.968 52.037 -0.003 0.000 0.635 174 A CB -0.536 18.462 19.000 -0.003 0.000 0.810 174 A HN 0.674 nan 8.150 nan 0.000 0.445 175 L N 1.892 123.113 121.223 -0.003 0.000 2.282 175 L HA 0.294 4.704 4.340 0.117 0.000 0.287 175 L C -0.576 176.292 176.870 -0.004 0.000 1.075 175 L CA -0.698 54.140 54.840 -0.003 0.000 0.839 175 L CB 0.909 42.968 42.059 -0.001 0.000 1.219 175 L HN 0.193 nan 8.230 nan 0.000 0.434 176 V N 2.171 122.082 119.914 -0.006 0.000 2.304 176 V HA 0.274 4.464 4.120 0.117 0.000 0.269 176 V C 0.392 176.481 176.094 -0.008 0.000 1.036 176 V CA -0.397 61.899 62.300 -0.007 0.000 0.840 176 V CB 1.345 33.164 31.823 -0.007 0.000 1.036 176 V HN 0.624 nan 8.190 nan 0.000 0.466 177 L N 5.185 126.403 121.223 -0.009 0.000 2.700 177 L HA 0.652 5.062 4.340 0.117 0.000 0.234 177 L C 1.557 178.424 176.870 -0.006 0.000 1.156 177 L CA 1.272 56.108 54.840 -0.007 0.000 0.946 177 L CB -0.302 41.755 42.059 -0.004 0.000 1.216 177 L HN 1.187 nan 8.230 nan 0.000 0.493 178 G N 0.134 108.931 108.800 -0.006 0.000 2.539 178 G HA2 -0.373 3.657 3.960 0.117 0.000 0.256 178 G HA3 -0.373 3.657 3.960 0.117 0.000 0.256 178 G C -0.119 174.784 174.900 0.005 0.000 1.233 178 G CA 0.018 45.125 45.100 0.011 0.000 0.936 178 G HN 0.055 nan 8.290 nan 0.000 0.571 179 F N 2.606 122.482 119.950 -0.124 0.000 2.467 179 F HA 0.538 5.135 4.527 0.117 0.000 0.362 179 F C 0.289 175.983 175.800 -0.177 0.000 1.090 179 F CA 0.029 57.912 58.000 -0.196 0.000 1.202 179 F CB 1.052 39.862 39.000 -0.317 0.000 1.113 179 F HN 0.552 nan 8.300 nan 0.000 0.541 180 D N 5.394 125.218 120.400 -0.960 0.000 2.303 180 D HA 0.131 4.842 4.640 0.117 0.000 0.236 180 D C 0.194 175.937 176.300 -0.928 0.000 1.068 180 D CA -0.372 53.222 54.000 -0.677 0.000 0.830 180 D CB 0.607 41.215 40.800 -0.320 0.000 1.109 180 D HN 0.647 nan 8.370 nan 0.000 0.496 181 W N 2.599 123.578 121.300 -0.536 0.000 2.425 181 W HA 0.074 4.805 4.660 0.119 0.000 0.277 181 W C 2.250 178.568 176.519 -0.335 0.000 1.231 181 W CA 0.575 57.755 57.345 -0.275 0.000 1.248 181 W CB 0.166 29.559 29.460 -0.112 0.000 1.117 181 W HN 0.640 nan 8.180 nan 0.000 0.568 182 G N 0.312 108.921 108.800 -0.318 0.000 2.453 182 G HA2 -0.296 3.734 3.960 0.117 0.000 0.215 182 G HA3 -0.296 3.734 3.960 0.117 0.000 0.215 182 G C 1.480 176.345 174.900 -0.058 0.000 1.201 182 G CA 1.196 45.931 45.100 -0.608 0.000 0.784 182 G HN 0.153 nan 8.290 nan 0.000 0.545 183 K N -0.585 119.804 120.400 -0.020 0.000 2.063 183 K HA -0.136 4.255 4.320 0.117 0.000 0.208 183 K C 2.214 178.891 176.600 0.128 0.000 1.048 183 K CA 1.322 57.636 56.287 0.046 0.000 0.928 183 K CB -0.321 32.172 32.500 -0.012 0.000 0.713 183 K HN 0.274 nan 8.250 nan 0.000 0.442 184 F N 1.504 121.432 119.950 -0.035 0.000 2.134 184 F HA -0.141 4.455 4.527 0.116 0.000 0.299 184 F C 1.763 177.790 175.800 0.379 0.000 1.097 184 F CA 1.329 59.447 58.000 0.195 0.000 1.264 184 F CB -0.095 38.975 39.000 0.117 0.000 1.001 184 F HN -0.038 nan 8.300 nan 0.000 0.479 185 L N -0.212 121.217 121.223 0.343 0.000 2.131 185 L HA -0.132 4.278 4.340 0.117 0.000 0.206 185 L C 2.507 179.466 176.870 0.148 0.000 1.087 185 L CA 1.145 56.158 54.840 0.288 0.000 0.767 185 L CB -0.719 41.534 42.059 0.323 0.000 0.917 185 L HN 0.064 nan 8.230 nan 0.000 0.441 186 K N 0.623 121.123 120.400 0.167 0.000 1.991 186 K HA -0.229 4.161 4.320 0.117 0.000 0.212 186 K C 1.614 178.193 176.600 -0.036 0.000 1.049 186 K CA 2.206 58.565 56.287 0.119 0.000 0.932 186 K CB -0.033 32.569 32.500 0.170 0.000 0.717 186 K HN 0.165 nan 8.250 nan 0.000 0.441 187 D N -0.458 119.870 120.400 -0.120 0.000 2.178 187 D HA -0.100 4.610 4.640 0.117 0.000 0.202 187 D C 1.370 177.350 176.300 -0.534 0.000 0.974 187 D CA 1.244 55.061 54.000 -0.305 0.000 0.841 187 D CB -0.112 40.471 40.800 -0.363 0.000 0.953 187 D HN 0.467 nan 8.370 nan 0.000 0.478 188 H N -0.817 117.974 119.070 -0.465 0.000 2.551 188 H HA 0.277 4.903 4.556 0.117 0.000 0.271 188 H C 0.346 175.281 175.328 -0.655 0.000 0.984 188 H CA 0.379 55.946 56.048 -0.802 0.000 1.164 188 H CB 0.438 29.150 29.762 -1.750 0.000 1.437 188 H HN -0.196 nan 8.280 nan 0.000 0.550 189 S N 0.256 115.810 115.700 -0.243 0.000 3.587 189 S HA -0.232 4.309 4.470 0.117 0.000 0.337 189 S C -0.455 174.176 174.600 0.051 0.000 1.119 189 S CA 0.196 58.358 58.200 -0.064 0.000 0.976 189 S CB -1.916 61.255 63.200 -0.048 0.000 0.922 189 S HN 0.392 nan 8.310 nan 0.000 0.503 190 Y N 1.222 121.563 120.300 0.068 0.000 2.357 190 Y HA 0.516 5.135 4.550 0.116 0.000 0.340 190 Y C 0.865 176.825 175.900 0.101 0.000 1.260 190 Y CA -0.425 57.719 58.100 0.073 0.000 1.425 190 Y CB 0.369 38.863 38.460 0.055 0.000 1.326 190 Y HN 0.360 nan 8.280 nan 0.000 0.580 191 K N 1.013 121.577 120.400 0.273 0.000 2.182 191 K HA 0.874 5.264 4.320 0.117 0.000 0.262 191 K C -0.662 176.013 176.600 0.125 0.000 0.957 191 K CA -0.437 55.953 56.287 0.171 0.000 0.842 191 K CB 1.002 33.578 32.500 0.127 0.000 1.099 191 K HN 0.914 nan 8.250 nan 0.000 0.438 192 A N 0.962 123.832 122.820 0.082 0.000 2.303 192 A HA 0.768 5.158 4.320 0.117 0.000 0.317 192 A C 0.541 178.139 177.584 0.022 0.000 1.149 192 A CA -0.106 51.936 52.037 0.009 0.000 0.822 192 A CB 0.620 19.560 19.000 -0.100 0.000 1.131 192 A HN 1.812 nan 8.150 nan 0.000 0.493 193 A N 3.597 126.442 122.820 0.043 0.000 2.520 193 A HA 0.532 4.922 4.320 0.117 0.000 0.245 193 A C -2.061 175.534 177.584 0.018 0.000 1.072 193 A CA -0.923 51.128 52.037 0.024 0.000 0.761 193 A CB -0.577 18.494 19.000 0.118 0.000 1.004 193 A HN 0.632 nan 8.150 nan 0.000 0.499 194 P HA 0.114 nan 4.420 nan 0.000 0.274 194 P C 1.089 178.309 177.300 -0.134 0.000 1.237 194 P CA -0.388 62.674 63.100 -0.064 0.000 0.793 194 P CB 0.725 32.426 31.700 0.001 0.000 0.977 195 V N 1.498 121.127 119.914 -0.475 0.000 2.453 195 V HA -0.261 3.929 4.120 0.117 0.000 0.252 195 V C 2.448 178.438 176.094 -0.174 0.000 1.068 195 V CA 2.799 64.705 62.300 -0.657 0.000 1.070 195 V CB -1.753 29.003 31.823 -1.779 0.000 0.664 195 V HN 0.725 nan 8.190 nan 0.000 0.461 196 S N -1.680 113.943 115.700 -0.127 0.000 2.547 196 S HA -0.168 4.372 4.470 0.117 0.000 0.235 196 S C 1.681 176.320 174.600 0.065 0.000 0.980 196 S CA 1.200 59.443 58.200 0.072 0.000 0.941 196 S CB -1.004 62.240 63.200 0.073 0.000 0.763 196 S HN 0.610 nan 8.310 nan 0.000 0.532 197 C N 0.539 119.686 119.300 -0.254 0.000 2.500 197 C HA 0.360 4.890 4.460 0.117 0.000 0.273 197 C C 0.196 174.792 174.990 -0.658 0.000 1.428 197 C CA -0.402 58.171 59.018 -0.741 0.000 1.766 197 C CB -1.572 25.135 27.740 -1.723 0.000 1.817 197 C HN 0.586 nan 8.230 nan 0.000 0.543 198 F N 0.867 120.748 119.950 -0.114 0.000 2.443 198 F HA 0.293 4.889 4.527 0.116 0.000 0.369 198 F C 1.003 176.486 175.800 -0.529 0.000 1.090 198 F CA -0.577 57.279 58.000 -0.239 0.000 1.129 198 F CB 0.374 39.135 39.000 -0.398 0.000 1.367 198 F HN -0.030 nan 8.300 nan 0.000 0.465 199 K N 0.731 120.844 120.400 -0.479 0.000 2.280 199 K HA -0.139 4.252 4.320 0.117 0.000 0.202 199 K C 1.435 177.774 176.600 -0.435 0.000 1.047 199 K CA 1.146 56.870 56.287 -0.939 0.000 0.942 199 K CB -0.162 32.159 32.500 -0.299 0.000 0.739 199 K HN 0.683 nan 8.250 nan 0.000 0.457 200 H N -0.618 118.188 119.070 -0.440 0.000 2.551 200 H HA 0.134 4.762 4.556 0.119 0.000 0.271 200 H C 0.472 175.607 175.328 -0.322 0.000 0.984 200 H CA -0.182 55.376 56.048 -0.817 0.000 1.164 200 H CB -0.660 28.366 29.762 -1.226 0.000 1.437 200 H HN -0.026 nan 8.280 nan 0.000 0.550 201 V N -1.269 118.426 119.914 -0.365 0.000 2.732 201 V HA 0.540 4.731 4.120 0.117 0.000 0.310 201 V C -2.756 173.465 176.094 0.212 0.000 1.053 201 V CA -2.825 59.463 62.300 -0.020 0.000 0.957 201 V CB 1.908 33.708 31.823 -0.039 0.000 1.018 201 V HN -0.116 nan 8.190 nan 0.000 0.452 202 P HA 0.291 nan 4.420 nan 0.000 0.266 202 P C 0.578 178.035 177.300 0.262 0.000 1.193 202 P CA 0.303 63.522 63.100 0.200 0.000 0.770 202 P CB 0.183 31.922 31.700 0.066 0.000 0.836 203 L N -1.280 120.046 121.223 0.172 0.000 5.044 203 L HA -0.329 4.082 4.340 0.117 0.000 0.412 203 L C 1.364 178.431 176.870 0.329 0.000 0.971 203 L CA 0.503 55.468 54.840 0.209 0.000 1.411 203 L CB -1.844 40.429 42.059 0.357 0.000 1.884 203 L HN 0.427 nan 8.230 nan 0.000 0.631 204 Y N 1.627 122.028 120.300 0.170 0.000 2.181 204 Y HA -0.215 4.407 4.550 0.119 0.000 0.288 204 Y C 2.065 178.090 175.900 0.207 0.000 1.146 204 Y CA 2.234 60.422 58.100 0.147 0.000 1.164 204 Y CB 0.024 38.542 38.460 0.097 0.000 0.982 204 Y HN 0.215 nan 8.280 nan 0.000 0.515 205 D N -0.134 120.347 120.400 0.134 0.000 2.378 205 D HA -0.110 4.600 4.640 0.117 0.000 0.222 205 D C 1.203 177.539 176.300 0.060 0.000 0.980 205 D CA 1.071 55.108 54.000 0.062 0.000 0.907 205 D CB -0.042 40.857 40.800 0.164 0.000 0.899 205 D HN 0.610 nan 8.370 nan 0.000 0.527 206 Q N -1.613 118.269 119.800 0.137 0.000 2.164 206 Q HA 0.058 4.469 4.340 0.117 0.000 0.226 206 Q C 1.322 177.510 176.000 0.313 0.000 0.813 206 Q CA -0.377 55.550 55.803 0.207 0.000 0.978 206 Q CB 0.734 29.581 28.738 0.183 0.000 1.149 206 Q HN 0.363 nan 8.270 nan 0.000 0.489 207 W N 1.723 123.049 121.300 0.043 0.000 2.584 207 W HA -0.127 4.611 4.660 0.129 0.000 0.264 207 W C 1.810 178.339 176.519 0.016 0.000 1.264 207 W CA 1.672 59.055 57.345 0.063 0.000 1.306 207 W CB 0.451 29.918 29.460 0.012 0.000 1.110 207 W HN 0.326 nan 8.180 nan 0.000 0.606 208 E N 0.919 121.162 120.200 0.071 0.000 2.147 208 E HA -0.314 4.107 4.350 0.117 0.000 0.199 208 E C 1.350 177.906 176.600 -0.074 0.000 1.005 208 E CA 2.500 58.899 56.400 -0.002 0.000 0.810 208 E CB -1.688 nan 29.700 nan 0.000 0.736 208 E HN 0.567 nan 8.360 nan 0.000 0.460 209 D N -0.391 119.953 120.400 -0.094 0.000 2.312 209 D HA 0.237 4.947 4.640 0.117 0.000 0.211 209 D C 1.109 177.231 176.300 -0.297 0.000 0.964 209 D CA 0.857 54.769 54.000 -0.148 0.000 0.877 209 D CB -0.116 40.635 40.800 -0.081 0.000 0.924 209 D HN 0.389 nan 8.370 nan 0.000 0.515 210 V N 2.238 121.840 119.914 -0.520 0.000 2.406 210 V HA 0.624 4.814 4.120 0.117 0.000 0.272 210 V C 0.250 176.065 176.094 -0.464 0.000 1.043 210 V CA -0.206 61.681 62.300 -0.688 0.000 0.915 210 V CB 0.753 31.743 31.823 -1.388 0.000 0.988 210 V HN 0.683 nan 8.190 nan 0.000 0.466 211 M N 3.503 122.929 119.600 -0.291 0.000 2.949 211 M HA 0.547 5.097 4.480 0.117 0.000 0.270 211 M C -1.150 175.074 176.300 -0.127 0.000 1.221 211 M CA -1.104 54.097 55.300 -0.165 0.000 0.818 211 M CB 1.888 34.416 32.600 -0.120 0.000 1.635 211 M HN 0.380 nan 8.290 nan 0.000 0.492 212 K N 0.431 120.783 120.400 -0.080 0.000 2.451 212 K HA 0.427 4.817 4.320 0.117 0.000 0.280 212 K C 1.007 177.563 176.600 -0.073 0.000 1.020 212 K CA 2.181 58.427 56.287 -0.069 0.000 1.008 212 K CB -0.054 32.422 32.500 -0.040 0.000 0.917 212 K HN 1.059 nan 8.250 nan 0.000 0.478 213 G N 3.407 112.160 108.800 -0.078 0.000 2.213 213 G HA2 -0.290 3.740 3.960 0.117 0.000 0.236 213 G HA3 -0.290 3.740 3.960 0.117 0.000 0.236 213 G C 0.175 175.028 174.900 -0.079 0.000 0.991 213 G CA 0.102 45.162 45.100 -0.066 0.000 0.629 213 G HN 0.629 nan 8.290 nan 0.000 0.517 214 M N 1.597 121.133 119.600 -0.106 0.000 2.251 214 M HA 0.324 4.875 4.480 0.117 0.000 0.343 214 M C 0.023 176.256 176.300 -0.112 0.000 1.245 214 M CA 0.382 55.607 55.300 -0.124 0.000 1.061 214 M CB 0.289 32.784 32.600 -0.175 0.000 1.723 214 M HN 0.021 nan 8.290 nan 0.000 0.449 215 K N 4.981 125.322 120.400 -0.098 0.000 2.159 215 K HA 0.582 4.972 4.320 0.117 0.000 0.266 215 K C -0.829 175.723 176.600 -0.079 0.000 0.975 215 K CA -0.551 55.690 56.287 -0.076 0.000 0.865 215 K CB 1.576 34.038 32.500 -0.063 0.000 1.087 215 K HN 0.631 nan 8.250 nan 0.000 0.446 216 V N -1.424 118.458 119.914 -0.054 0.000 3.078 216 V HA 0.473 4.664 4.120 0.117 0.000 0.311 216 V C -0.480 175.639 176.094 0.042 0.000 1.138 216 V CA -1.149 61.132 62.300 -0.032 0.000 1.007 216 V CB 2.142 33.925 31.823 -0.067 0.000 1.045 216 V HN 0.654 nan 8.190 nan 0.000 0.432 217 E N 1.577 121.826 120.200 0.083 0.000 2.167 217 E HA 0.618 5.039 4.350 0.117 0.000 0.284 217 E C -0.631 176.130 176.600 0.268 0.000 1.016 217 E CA -0.493 56.020 56.400 0.189 0.000 0.817 217 E CB 1.931 31.745 29.700 0.191 0.000 1.080 217 E HN 0.844 nan 8.360 nan 0.000 0.397 218 V N 0.196 120.349 119.914 0.398 0.000 3.130 218 V HA 0.413 4.603 4.120 0.117 0.000 0.310 218 V C -0.479 175.860 176.094 0.408 0.000 1.158 218 V CA -1.415 61.121 62.300 0.394 0.000 1.029 218 V CB 1.408 33.455 31.823 0.374 0.000 1.057 218 V HN 0.393 nan 8.190 nan 0.000 0.436 219 L N 3.065 124.373 121.223 0.141 0.000 2.490 219 L HA 0.330 4.741 4.340 0.117 0.000 0.274 219 L C 0.445 177.325 176.870 0.017 0.000 1.201 219 L CA 0.599 55.332 54.840 -0.178 0.000 0.869 219 L CB -0.024 41.913 42.059 -0.203 0.000 1.123 219 L HN 0.987 nan 8.230 nan 0.000 0.484 220 N N 1.010 119.668 118.700 -0.069 0.000 2.411 220 N HA 0.024 4.835 4.740 0.117 0.000 0.259 220 N C 0.787 176.213 175.510 -0.139 0.000 1.103 220 N CA 0.645 53.617 53.050 -0.130 0.000 0.954 220 N CB 0.932 39.295 38.487 -0.207 0.000 1.085 220 N HN 0.627 nan 8.380 nan 0.000 0.485 221 S N 1.855 117.497 115.700 -0.097 0.000 2.478 221 S HA 0.010 4.550 4.470 0.117 0.000 0.222 221 S C 0.727 175.276 174.600 -0.084 0.000 1.008 221 S CA -0.087 58.061 58.200 -0.088 0.000 0.928 221 S CB -0.039 63.108 63.200 -0.089 0.000 0.781 221 S HN 0.559 nan 8.310 nan 0.000 0.518 229 V N -0.191 119.656 119.914 -0.113 0.000 2.960 229 V HA 0.871 5.062 4.120 0.117 0.000 0.315 229 V C -0.656 175.378 176.094 -0.101 0.000 1.087 229 V CA -1.053 61.258 62.300 0.017 0.000 0.982 229 V CB 2.060 33.889 31.823 0.011 0.000 1.039 229 V HN 0.781 nan 8.190 nan 0.000 0.437 230 Y N 0.575 120.977 120.300 0.170 0.000 2.598 230 Y HA 0.721 5.363 4.550 0.153 0.000 0.340 230 Y C -0.144 175.958 175.900 0.336 0.000 1.038 230 Y CA -0.416 57.826 58.100 0.237 0.000 1.100 230 Y CB 2.234 40.858 38.460 0.273 0.000 1.281 230 Y HN 0.872 nan 8.280 nan 0.000 0.488 231 W N 1.412 122.853 121.300 0.236 0.000 3.039 231 W HA 0.641 5.393 4.660 0.153 0.000 0.354 231 W C -1.894 174.795 176.519 0.284 0.000 1.206 231 W CA -1.014 56.423 57.345 0.152 0.000 1.134 231 W CB 1.499 30.907 29.460 -0.086 0.000 1.493 231 W HN 0.339 nan 8.180 nan 0.000 0.591 232 I N 2.434 122.794 120.570 -0.350 0.000 2.392 232 I HA 0.545 4.786 4.170 0.117 0.000 0.295 232 I C 0.110 176.306 176.117 0.132 0.000 0.985 232 I CA -0.466 60.747 61.300 -0.145 0.000 1.221 232 I CB 1.467 39.270 38.000 -0.328 0.000 1.366 232 I HN 0.341 nan 8.210 nan 0.000 0.467 233 A N 4.145 127.073 122.820 0.179 0.000 2.454 233 A HA 0.856 5.246 4.320 0.117 0.000 0.302 233 A C -0.632 176.964 177.584 0.020 0.000 1.079 233 A CA -0.530 51.609 52.037 0.170 0.000 0.731 233 A CB 1.806 20.890 19.000 0.140 0.000 1.299 233 A HN 0.674 nan 8.150 nan 0.000 0.413 234 S N 0.101 115.790 115.700 -0.017 0.000 2.536 234 S HA 0.649 5.189 4.470 0.117 0.000 0.298 234 S C -0.575 173.943 174.600 -0.136 0.000 1.083 234 S CA -0.663 57.498 58.200 -0.065 0.000 0.995 234 S CB 1.284 64.469 63.200 -0.025 0.000 1.058 234 S HN 0.981 nan 8.310 nan 0.000 0.488 235 V N 3.861 123.686 119.914 -0.148 0.000 2.479 235 V HA 0.093 4.284 4.120 0.117 0.000 0.281 235 V C 0.687 176.691 176.094 -0.150 0.000 1.031 235 V CA -0.154 62.040 62.300 -0.176 0.000 1.038 235 V CB -0.004 31.729 31.823 -0.150 0.000 0.981 235 V HN 0.865 nan 8.190 nan 0.000 0.478 236 I N 3.078 123.532 120.570 -0.195 0.000 2.927 236 I HA 0.181 4.421 4.170 0.117 0.000 0.268 236 I C 0.790 176.829 176.117 -0.130 0.000 1.153 236 I CA 1.050 62.255 61.300 -0.159 0.000 1.459 236 I CB -0.134 37.743 38.000 -0.206 0.000 1.149 236 I HN 0.740 nan 8.210 nan 0.000 0.443 237 Q N -0.139 119.565 119.800 -0.160 0.000 2.391 237 Q HA 0.369 4.779 4.340 0.117 0.000 0.279 237 Q C -1.514 174.496 176.000 0.017 0.000 1.028 237 Q CA -0.341 55.426 55.803 -0.060 0.000 0.836 237 Q CB 2.506 31.207 28.738 -0.063 0.000 1.414 237 Q HN 0.031 nan 8.270 nan 0.000 0.397 238 T N 1.478 116.107 114.554 0.124 0.000 2.807 238 T HA 0.785 5.205 4.350 0.117 0.000 0.279 238 T C -1.237 173.627 174.700 0.274 0.000 0.993 238 T CA -0.430 61.803 62.100 0.222 0.000 0.970 238 T CB 1.430 70.424 68.868 0.210 0.000 0.950 238 T HN 0.576 nan 8.240 nan 0.000 0.441 239 A N 2.541 125.558 122.820 0.327 0.000 2.410 239 A HA 0.803 5.193 4.320 0.117 0.000 0.289 239 A C 0.870 178.459 177.584 0.007 0.000 1.200 239 A CA -0.013 52.114 52.037 0.150 0.000 0.751 239 A CB 0.146 19.212 19.000 0.111 0.000 1.161 239 A HN 1.349 nan 8.150 nan 0.000 0.459 240 G N 1.461 110.218 108.800 -0.070 0.000 2.634 240 G HA2 -0.377 3.653 3.960 0.117 0.000 0.309 240 G HA3 -0.377 3.653 3.960 0.117 0.000 0.309 240 G C 0.661 175.467 174.900 -0.157 0.000 1.265 240 G CA 1.227 46.169 45.100 -0.263 0.000 0.998 240 G HN 1.004 nan 8.290 nan 0.000 0.551 241 Y N 2.560 122.815 120.300 -0.075 0.000 2.571 241 Y HA 0.138 4.757 4.550 0.115 0.000 0.294 241 Y C 2.227 178.298 175.900 0.284 0.000 1.141 241 Y CA 1.360 59.530 58.100 0.117 0.000 1.308 241 Y CB 0.014 38.503 38.460 0.049 0.000 1.002 241 Y HN 0.225 nan 8.280 nan 0.000 0.551 242 R N 1.081 121.786 120.500 0.342 0.000 2.297 242 R HA 0.464 4.875 4.340 0.117 0.000 0.308 242 R C -0.581 176.011 176.300 0.487 0.000 1.029 242 R CA -0.580 55.743 56.100 0.371 0.000 0.929 242 R CB 1.322 31.744 30.300 0.204 0.000 1.046 242 R HN -0.068 nan 8.270 nan 0.000 0.461 243 V N 0.694 120.843 119.914 0.391 0.000 2.628 243 V HA 0.441 4.631 4.120 0.117 0.000 0.306 243 V C -0.321 175.707 176.094 -0.110 0.000 1.045 243 V CA -1.342 61.067 62.300 0.181 0.000 0.905 243 V CB 1.680 33.513 31.823 0.016 0.000 0.997 243 V HN 0.561 nan 8.190 nan 0.000 0.436 244 L N 4.854 125.717 121.223 -0.600 0.000 2.281 244 L HA 0.544 4.954 4.340 0.117 0.000 0.285 244 L C -0.460 175.985 176.870 -0.708 0.000 1.074 244 L CA 0.286 54.484 54.840 -1.069 0.000 0.817 244 L CB 0.279 41.504 42.059 -1.390 0.000 1.168 244 L HN 0.691 nan 8.230 nan 0.000 0.434 245 L N 5.581 126.266 121.223 -0.896 0.000 2.325 245 L HA 0.604 5.015 4.340 0.117 0.000 0.278 245 L C -0.135 176.285 176.870 -0.749 0.000 1.023 245 L CA -0.757 53.553 54.840 -0.883 0.000 0.811 245 L CB 1.753 43.022 42.059 -1.317 0.000 1.249 245 L HN 0.597 nan 8.230 nan 0.000 0.431 246 R N 1.635 121.922 120.500 -0.354 0.000 2.439 246 R HA 0.372 4.782 4.340 0.117 0.000 0.310 246 R C -1.284 175.106 176.300 0.150 0.000 0.955 246 R CA -0.657 55.377 56.100 -0.109 0.000 0.853 246 R CB 1.072 31.358 30.300 -0.024 0.000 1.171 246 R HN 0.336 nan 8.270 nan 0.000 0.449 247 Y N 2.059 122.603 120.300 0.408 0.000 2.597 247 Y HA -0.035 4.580 4.550 0.107 0.000 0.336 247 Y C 0.799 177.099 175.900 0.666 0.000 1.216 247 Y CA 0.470 58.943 58.100 0.622 0.000 1.463 247 Y CB 0.515 39.428 38.460 0.755 0.000 1.303 247 Y HN 0.383 nan 8.280 nan 0.000 0.576 248 E N 1.325 121.998 120.200 0.787 0.000 2.384 248 E HA 0.232 4.652 4.350 0.117 0.000 0.266 248 E C 1.094 178.248 176.600 0.924 0.000 1.012 248 E CA 0.999 57.809 56.400 0.682 0.000 0.901 248 E CB 0.755 30.692 29.700 0.395 0.000 0.967 248 E HN 0.892 nan 8.360 nan 0.000 0.435 249 G N 2.709 112.014 108.800 0.841 0.000 2.307 249 G HA2 -0.291 3.739 3.960 0.117 0.000 0.210 249 G HA3 -0.291 3.739 3.960 0.117 0.000 0.210 249 G C 0.843 175.943 174.900 0.334 0.000 1.005 249 G CA -0.044 45.448 45.100 0.653 0.000 0.634 249 G HN 0.463 nan 8.290 nan 0.000 0.496 250 F N 1.404 121.573 119.950 0.364 0.000 2.325 250 F HA 0.222 4.816 4.527 0.112 0.000 0.299 250 F C 1.974 177.900 175.800 0.209 0.000 1.090 250 F CA 1.842 59.985 58.000 0.239 0.000 1.392 250 F CB 0.061 39.203 39.000 0.237 0.000 1.053 250 F HN 0.425 nan 8.300 nan 0.000 0.521 251 E N -0.863 119.590 120.200 0.421 0.000 3.182 251 E HA -0.370 4.050 4.350 0.117 0.000 0.399 251 E C 0.654 177.390 176.600 0.228 0.000 1.476 251 E CA 1.530 58.111 56.400 0.302 0.000 1.220 251 E CB -1.390 28.471 29.700 0.269 0.000 1.538 251 E HN 0.248 nan 8.360 nan 0.000 0.480 252 N N 1.360 120.175 118.700 0.191 0.000 2.254 252 N HA 0.012 4.823 4.740 0.117 0.000 0.190 252 N C -0.371 175.228 175.510 0.149 0.000 1.107 252 N CA 0.326 53.459 53.050 0.140 0.000 0.869 252 N CB 0.178 38.727 38.487 0.104 0.000 0.983 252 N HN 0.201 nan 8.380 nan 0.000 0.487 253 D N 0.956 121.488 120.400 0.220 0.000 2.348 253 D HA 0.163 4.874 4.640 0.117 0.000 0.259 253 D C 0.748 177.164 176.300 0.193 0.000 1.296 253 D CA -0.171 53.977 54.000 0.247 0.000 0.931 253 D CB 0.642 41.673 40.800 0.384 0.000 1.067 253 D HN 0.135 nan 8.370 nan 0.000 0.503 254 A N 2.925 125.802 122.820 0.095 0.000 2.238 254 A HA -0.039 4.351 4.320 0.117 0.000 0.208 254 A C 2.037 179.605 177.584 -0.027 0.000 1.177 254 A CA 0.726 52.770 52.037 0.011 0.000 0.804 254 A CB -0.348 18.651 19.000 -0.003 0.000 0.823 254 A HN 0.564 nan 8.150 nan 0.000 0.482 255 S N -0.835 114.881 115.700 0.027 0.000 2.469 255 S HA -0.171 4.369 4.470 0.117 0.000 0.238 255 S C 1.070 175.549 174.600 -0.200 0.000 0.998 255 S CA 1.516 59.699 58.200 -0.029 0.000 0.957 255 S CB -0.572 62.664 63.200 0.060 0.000 0.764 255 S HN 0.693 nan 8.310 nan 0.000 0.514 256 H N 0.713 119.633 119.070 -0.250 0.000 2.528 256 H HA 0.434 5.061 4.556 0.117 0.000 0.282 256 H C -0.739 174.488 175.328 -0.169 0.000 1.097 256 H CA -0.735 55.149 56.048 -0.273 0.000 1.121 256 H CB -0.031 29.394 29.762 -0.561 0.000 1.590 256 H HN 0.300 nan 8.280 nan 0.000 0.553 257 D N 1.085 121.421 120.400 -0.107 0.000 2.423 257 D HA 0.138 4.848 4.640 0.117 0.000 0.238 257 D C 0.018 176.264 176.300 -0.090 0.000 1.142 257 D CA 0.498 54.395 54.000 -0.172 0.000 0.884 257 D CB 0.501 41.144 40.800 -0.261 0.000 1.199 257 D HN 0.291 nan 8.370 nan 0.000 0.438 258 F N -1.346 118.398 119.950 -0.343 0.000 2.619 258 F HA 0.613 5.205 4.527 0.108 0.000 0.308 258 F C -1.311 174.337 175.800 -0.253 0.000 1.097 258 F CA -1.543 56.322 58.000 -0.226 0.000 0.953 258 F CB 0.716 39.630 39.000 -0.144 0.000 1.287 258 F HN 0.159 nan 8.300 nan 0.000 0.446 259 W N 1.856 123.161 121.300 0.009 0.000 2.316 259 W HA 0.582 5.313 4.660 0.117 0.000 0.321 259 W C -0.519 176.016 176.519 0.027 0.000 1.203 259 W CA -0.458 56.868 57.345 -0.032 0.000 1.214 259 W CB 1.594 31.083 29.460 0.048 0.000 1.169 259 W HN 0.824 nan 8.180 nan 0.000 0.561 260 C N 5.386 124.838 119.300 0.252 0.000 2.535 260 C HA 0.389 4.920 4.460 0.117 0.000 0.319 260 C C -0.455 174.672 174.990 0.229 0.000 1.171 260 C CA -0.934 58.203 59.018 0.198 0.000 1.394 260 C CB 0.328 28.108 27.740 0.068 0.000 1.990 260 C HN 0.642 nan 8.230 nan 0.000 0.466 261 N N 4.599 123.420 118.700 0.202 0.000 2.422 261 N HA 0.232 5.043 4.740 0.117 0.000 0.264 261 N C 0.705 176.329 175.510 0.191 0.000 1.063 261 N CA -0.099 53.074 53.050 0.205 0.000 0.959 261 N CB 0.959 39.531 38.487 0.142 0.000 1.087 261 N HN 0.859 nan 8.380 nan 0.000 0.483 262 L N 2.587 123.983 121.223 0.289 0.000 2.622 262 L HA 0.052 4.463 4.340 0.117 0.000 0.233 262 L C 1.927 179.019 176.870 0.371 0.000 1.156 262 L CA 0.393 55.427 54.840 0.323 0.000 0.866 262 L CB -0.075 42.253 42.059 0.448 0.000 0.980 262 L HN 0.611 nan 8.230 nan 0.000 0.448 263 G N -0.482 108.431 108.800 0.188 0.000 2.920 263 G HA2 -0.064 3.966 3.960 0.117 0.000 0.208 263 G HA3 -0.064 3.966 3.960 0.117 0.000 0.208 263 G C 0.857 175.845 174.900 0.146 0.000 1.159 263 G CA 0.425 45.582 45.100 0.095 0.000 0.784 263 G HN 0.380 nan 8.290 nan 0.000 0.535 264 T N -2.167 112.444 114.554 0.095 0.000 2.847 264 T HA 0.347 4.768 4.350 0.117 0.000 0.279 264 T C 1.722 176.346 174.700 -0.127 0.000 0.984 264 T CA 0.059 62.167 62.100 0.014 0.000 0.988 264 T CB 1.710 70.582 68.868 0.006 0.000 1.040 264 T HN 0.340 nan 8.240 nan 0.000 0.528 265 V N -1.633 118.152 119.914 -0.215 0.000 2.488 265 V HA 0.108 4.298 4.120 0.117 0.000 0.246 265 V C 1.137 176.970 176.094 -0.435 0.000 1.046 265 V CA 1.260 63.319 62.300 -0.402 0.000 1.053 265 V CB -0.741 30.926 31.823 -0.260 0.000 0.679 265 V HN 0.811 nan 8.190 nan 0.000 0.458 266 D N 1.538 121.752 120.400 -0.310 0.000 2.690 266 D HA 0.298 5.008 4.640 0.117 0.000 0.236 266 D C -0.091 175.900 176.300 -0.516 0.000 1.218 266 D CA 0.288 54.077 54.000 -0.352 0.000 0.829 266 D CB 0.611 41.422 40.800 0.019 0.000 1.009 266 D HN 0.513 nan 8.370 nan 0.000 0.482 267 V N 0.333 119.814 119.914 -0.721 0.000 2.495 267 V HA 0.456 4.647 4.120 0.117 0.000 0.298 267 V C -0.003 175.622 176.094 -0.781 0.000 1.031 267 V CA -0.751 61.258 62.300 -0.485 0.000 0.871 267 V CB 2.121 33.815 31.823 -0.215 0.000 0.988 267 V HN 0.129 nan 8.190 nan 0.000 0.432 268 H N 3.305 122.224 119.070 -0.253 0.000 2.946 268 H HA 0.560 5.172 4.556 0.093 0.000 0.365 268 H C -2.814 172.430 175.328 -0.140 0.000 1.197 268 H CA -1.791 54.063 56.048 -0.323 0.000 1.131 268 H CB 2.812 32.131 29.762 -0.739 0.000 1.849 268 H HN 0.395 nan 8.280 nan 0.000 0.555 269 P HA 0.087 nan 4.420 nan 0.000 0.277 269 P C 0.235 177.595 177.300 0.099 0.000 1.240 269 P CA -0.500 62.631 63.100 0.052 0.000 0.798 269 P CB 0.943 32.681 31.700 0.064 0.000 0.979 270 I N 0.938 121.535 120.570 0.045 0.000 2.845 270 I HA 0.038 4.278 4.170 0.117 0.000 0.296 270 I C 1.894 178.046 176.117 0.058 0.000 1.216 270 I CA 1.639 62.964 61.300 0.040 0.000 1.438 270 I CB -1.229 36.768 38.000 -0.006 0.000 1.342 270 I HN 0.880 nan 8.210 nan 0.000 0.577 271 G N 5.656 114.489 108.800 0.056 0.000 2.259 271 G HA2 -0.298 3.733 3.960 0.117 0.000 0.217 271 G HA3 -0.298 3.733 3.960 0.117 0.000 0.217 271 G C 0.694 175.616 174.900 0.036 0.000 1.001 271 G CA 0.361 45.480 45.100 0.032 0.000 0.627 271 G HN 0.701 nan 8.290 nan 0.000 0.501 272 W N 1.074 122.311 121.300 -0.105 0.000 2.358 272 W HA -0.014 4.622 4.660 -0.040 0.000 0.303 272 W C 2.493 178.859 176.519 -0.255 0.000 1.208 272 W CA 2.604 59.843 57.345 -0.177 0.000 1.274 272 W CB -0.532 28.799 29.460 -0.215 0.000 1.138 272 W HN 0.331 nan 8.180 nan 0.000 0.515 273 C N 0.599 119.847 119.300 -0.086 0.000 2.413 273 C HA -0.157 4.373 4.460 0.117 0.000 0.276 273 C C 3.063 177.855 174.990 -0.330 0.000 1.248 273 C CA 1.738 60.564 59.018 -0.319 0.000 1.742 273 C CB -1.706 25.994 27.740 -0.067 0.000 2.017 273 C HN 0.521 nan 8.230 nan 0.000 0.481 274 A N 0.301 123.000 122.820 -0.201 0.000 1.898 274 A HA -0.092 4.298 4.320 0.117 0.000 0.216 274 A C 1.999 179.456 177.584 -0.212 0.000 1.181 274 A CA 1.513 53.455 52.037 -0.159 0.000 0.620 274 A CB -0.577 18.368 19.000 -0.093 0.000 0.819 274 A HN 0.599 nan 8.150 nan 0.000 0.442 275 I N -0.121 120.288 120.570 -0.269 0.000 2.286 275 I HA -0.201 4.039 4.170 0.117 0.000 0.248 275 I C 1.325 177.219 176.117 -0.371 0.000 1.115 275 I CA 1.102 62.235 61.300 -0.278 0.000 1.392 275 I CB -0.264 37.569 38.000 -0.279 0.000 1.065 275 I HN 0.332 nan 8.210 nan 0.000 0.418 276 N N 0.132 118.478 118.700 -0.591 0.000 2.203 276 N HA 0.069 4.880 4.740 0.117 0.000 0.207 276 N C 0.106 175.352 175.510 -0.440 0.000 1.130 276 N CA 0.188 52.847 53.050 -0.652 0.000 0.861 276 N CB 0.870 38.592 38.487 -1.275 0.000 1.005 276 N HN 0.038 nan 8.380 nan 0.000 0.507 277 S N 0.490 116.002 115.700 -0.313 0.000 3.635 277 S HA -0.116 4.424 4.470 0.117 0.000 0.328 277 S C -0.058 174.453 174.600 -0.149 0.000 1.135 277 S CA 0.919 59.009 58.200 -0.183 0.000 0.942 277 S CB -0.730 62.392 63.200 -0.130 0.000 0.930 277 S HN 0.289 nan 8.310 nan 0.000 0.512 278 K N 0.798 121.076 120.400 -0.203 0.000 2.123 278 K HA 0.615 5.005 4.320 0.117 0.000 0.248 278 K C 0.410 177.022 176.600 0.021 0.000 0.969 278 K CA -0.626 55.621 56.287 -0.066 0.000 0.882 278 K CB 0.687 33.106 32.500 -0.134 0.000 1.080 278 K HN 0.197 nan 8.250 nan 0.000 0.441 279 I N 2.655 123.305 120.570 0.133 0.000 2.493 279 I HA 0.313 4.554 4.170 0.117 0.000 0.298 279 I C 0.097 176.355 176.117 0.234 0.000 0.998 279 I CA -0.915 60.469 61.300 0.140 0.000 1.137 279 I CB 1.176 39.237 38.000 0.102 0.000 1.310 279 I HN 0.301 nan 8.210 nan 0.000 0.445 280 L N 5.953 127.313 121.223 0.229 0.000 2.281 280 L HA 0.460 4.870 4.340 0.117 0.000 0.285 280 L C -0.363 176.735 176.870 0.379 0.000 1.074 280 L CA -0.504 54.550 54.840 0.357 0.000 0.817 280 L CB 1.252 43.470 42.059 0.266 0.000 1.168 280 L HN 0.243 nan 8.230 nan 0.000 0.434 281 V N 4.708 124.806 119.914 0.308 0.000 2.531 281 V HA 0.400 4.591 4.120 0.117 0.000 0.301 281 V C -2.255 173.434 176.094 -0.675 0.000 1.034 281 V CA -1.872 60.367 62.300 -0.101 0.000 0.865 281 V CB 2.093 33.842 31.823 -0.123 0.000 0.995 281 V HN 0.553 nan 8.190 nan 0.000 0.424 282 P HA 0.275 nan 4.420 nan 0.000 0.271 282 P C -2.676 173.865 177.300 -1.265 0.000 1.216 282 P CA -1.454 60.255 63.100 -2.319 0.000 0.776 282 P CB -0.063 30.369 31.700 -2.113 0.000 0.881 283 P HA 0.102 nan 4.420 nan 0.000 0.268 283 P C 0.868 177.904 177.300 -0.440 0.000 1.208 283 P CA -0.025 62.671 63.100 -0.673 0.000 0.777 283 P CB 0.543 31.913 31.700 -0.549 0.000 0.875 284 R N 1.097 121.444 120.500 -0.255 0.000 2.148 284 R HA -0.079 4.331 4.340 0.117 0.000 0.227 284 R C 1.705 177.989 176.300 -0.028 0.000 1.103 284 R CA 1.800 57.853 56.100 -0.080 0.000 0.983 284 R CB -1.033 29.222 30.300 -0.074 0.000 0.874 284 R HN 0.450 nan 8.270 nan 0.000 0.451 285 T N 0.608 115.076 114.554 -0.144 0.000 2.759 285 T HA -0.130 4.290 4.350 0.117 0.000 0.269 285 T C 1.461 175.977 174.700 -0.306 0.000 1.042 285 T CA 1.708 63.704 62.100 -0.174 0.000 1.140 285 T CB -0.143 68.608 68.868 -0.196 0.000 0.864 285 T HN 0.531 nan 8.240 nan 0.000 0.455 286 I N -0.835 119.473 120.570 -0.436 0.000 4.154 286 I HA 0.278 4.518 4.170 0.117 0.000 0.334 286 I C 2.104 178.064 176.117 -0.262 0.000 1.371 286 I CA -0.375 60.648 61.300 -0.462 0.000 1.110 286 I CB -0.478 37.118 38.000 -0.673 0.000 1.085 286 I HN 0.217 nan 8.210 nan 0.000 0.398 287 H N 2.642 121.578 119.070 -0.223 0.000 2.400 287 H HA -0.181 4.444 4.556 0.116 0.000 0.295 287 H C 1.638 177.053 175.328 0.145 0.000 1.118 287 H CA 1.941 57.939 56.048 -0.084 0.000 1.256 287 H CB -0.177 29.470 29.762 -0.192 0.000 1.365 287 H HN 0.494 nan 8.280 nan 0.000 0.502 288 A N 1.039 123.461 122.820 -0.664 0.000 2.278 288 A HA 0.075 4.466 4.320 0.117 0.000 0.212 288 A C 2.288 179.642 177.584 -0.383 0.000 1.213 288 A CA -0.099 51.693 52.037 -0.410 0.000 0.840 288 A CB -0.250 18.456 19.000 -0.490 0.000 0.866 288 A HN 0.344 nan 8.150 nan 0.000 0.489 289 K N -0.926 119.186 120.400 -0.481 0.000 2.057 289 K HA -0.045 4.345 4.320 0.117 0.000 0.207 289 K C -0.586 175.242 176.600 -1.287 0.000 1.049 289 K CA 1.046 56.775 56.287 -0.930 0.000 0.931 289 K CB -0.091 31.677 32.500 -1.221 0.000 0.714 289 K HN 0.506 nan 8.250 nan 0.000 0.440 290 F N -2.212 117.337 119.950 -0.668 0.000 2.629 290 F HA 0.199 4.796 4.527 0.117 0.000 0.316 290 F C 1.164 176.638 175.800 -0.543 0.000 1.081 290 F CA -0.934 56.617 58.000 -0.748 0.000 0.954 290 F CB 1.619 39.910 39.000 -1.182 0.000 1.337 290 F HN -0.313 nan 8.300 nan 0.000 0.474 291 T N -1.734 112.758 114.554 -0.104 0.000 3.004 291 T HA -0.030 4.391 4.350 0.117 0.000 0.243 291 T C 0.128 174.838 174.700 0.017 0.000 1.020 291 T CA 0.739 62.831 62.100 -0.012 0.000 1.145 291 T CB -0.107 68.771 68.868 0.017 0.000 0.876 291 T HN 0.431 nan 8.240 nan 0.000 0.449 292 D N 0.222 120.606 120.400 -0.028 0.000 2.517 292 D HA 0.147 4.857 4.640 0.117 0.000 0.220 292 D C -0.097 176.228 176.300 0.042 0.000 1.158 292 D CA -0.465 53.552 54.000 0.030 0.000 0.992 292 D CB -0.250 40.551 40.800 0.002 0.000 1.058 292 D HN 0.340 nan 8.370 nan 0.000 0.516 293 W N 2.251 123.665 121.300 0.189 0.000 2.476 293 W HA 0.026 4.757 4.660 0.118 0.000 0.281 293 W C 2.393 179.055 176.519 0.239 0.000 1.230 293 W CA 0.099 57.615 57.345 0.285 0.000 1.287 293 W CB 0.265 29.970 29.460 0.408 0.000 1.108 293 W HN 0.298 nan 8.180 nan 0.000 0.567 294 K N 0.302 120.932 120.400 0.383 0.000 2.025 294 K HA -0.100 4.290 4.320 0.117 0.000 0.207 294 K C 2.275 178.956 176.600 0.135 0.000 1.049 294 K CA 1.771 58.193 56.287 0.225 0.000 0.933 294 K CB -0.763 31.833 32.500 0.159 0.000 0.714 294 K HN 0.132 nan 8.250 nan 0.000 0.438 295 G N 0.084 108.943 108.800 0.097 0.000 2.442 295 G HA2 -0.315 3.715 3.960 0.117 0.000 0.219 295 G HA3 -0.315 3.715 3.960 0.117 0.000 0.219 295 G C 1.403 176.298 174.900 -0.008 0.000 1.141 295 G CA 1.062 46.175 45.100 0.022 0.000 0.763 295 G HN 0.491 nan 8.290 nan 0.000 0.554 296 Y N 1.039 121.261 120.300 -0.130 0.000 2.163 296 Y HA 0.010 4.629 4.550 0.116 0.000 0.288 296 Y C 2.559 178.425 175.900 -0.057 0.000 1.136 296 Y CA 1.332 59.294 58.100 -0.230 0.000 1.147 296 Y CB -0.258 37.912 38.460 -0.485 0.000 0.987 296 Y HN 0.105 nan 8.280 nan 0.000 0.509 297 L N -0.736 120.542 121.223 0.092 0.000 2.017 297 L HA -0.274 4.136 4.340 0.117 0.000 0.208 297 L C 2.543 179.345 176.870 -0.112 0.000 1.073 297 L CA 1.207 56.036 54.840 -0.020 0.000 0.745 297 L CB -0.603 41.481 42.059 0.042 0.000 0.894 297 L HN 0.299 nan 8.230 nan 0.000 0.432 298 M N -0.092 119.468 119.600 -0.066 0.000 2.108 298 M HA -0.280 4.270 4.480 0.117 0.000 0.257 298 M C 2.220 178.453 176.300 -0.111 0.000 1.071 298 M CA 1.878 57.135 55.300 -0.073 0.000 1.093 298 M CB -0.881 31.693 32.600 -0.042 0.000 1.345 298 M HN 0.145 nan 8.290 nan 0.000 0.403 299 K N -0.928 119.374 120.400 -0.164 0.000 2.103 299 K HA -0.046 4.344 4.320 0.117 0.000 0.204 299 K C 2.002 178.476 176.600 -0.209 0.000 1.052 299 K CA 0.732 56.909 56.287 -0.184 0.000 0.945 299 K CB 0.096 32.464 32.500 -0.221 0.000 0.722 299 K HN 0.176 nan 8.250 nan 0.000 0.443 300 R N 0.322 120.648 120.500 -0.289 0.000 2.235 300 R HA 0.012 4.422 4.340 0.117 0.000 0.213 300 R C 1.819 178.036 176.300 -0.139 0.000 1.059 300 R CA 0.759 56.715 56.100 -0.240 0.000 0.997 300 R CB -0.049 30.063 30.300 -0.314 0.000 0.884 300 R HN 0.260 nan 8.270 nan 0.000 0.462 301 L N 1.228 122.377 121.223 -0.123 0.000 2.477 301 L HA 0.076 4.486 4.340 0.117 0.000 0.220 301 L C 0.707 177.534 176.870 -0.071 0.000 1.106 301 L CA -0.122 54.665 54.840 -0.088 0.000 0.851 301 L CB 0.143 42.153 42.059 -0.081 0.000 0.994 301 L HN -0.117 nan 8.230 nan 0.000 0.462 302 V N -0.541 119.329 119.914 -0.074 0.000 2.540 302 V HA 0.358 4.548 4.120 0.117 0.000 0.297 302 V C 1.265 177.328 176.094 -0.052 0.000 1.024 302 V CA 0.106 62.371 62.300 -0.059 0.000 1.105 302 V CB -0.188 31.599 31.823 -0.058 0.000 0.938 302 V HN 0.540 nan 8.190 nan 0.000 0.482 303 G N 3.129 111.903 108.800 -0.043 0.000 2.203 303 G HA2 -0.239 3.792 3.960 0.117 0.000 0.263 303 G HA3 -0.239 3.792 3.960 0.117 0.000 0.263 303 G C 0.307 175.181 174.900 -0.044 0.000 1.012 303 G CA 0.661 45.737 45.100 -0.039 0.000 0.749 303 G HN 1.985 nan 8.290 nan 0.000 0.512 304 S N -0.685 114.985 115.700 -0.049 0.000 2.713 304 S HA 0.864 5.405 4.470 0.117 0.000 0.283 304 S C 0.300 174.867 174.600 -0.054 0.000 1.161 304 S CA -0.048 58.119 58.200 -0.054 0.000 0.999 304 S CB 1.883 65.047 63.200 -0.060 0.000 1.039 304 S HN 1.105 nan 8.310 nan 0.000 0.548 305 R N -0.416 120.045 120.500 -0.064 0.000 2.888 305 R HA 0.800 5.210 4.340 0.117 0.000 0.266 305 R C -0.672 175.576 176.300 -0.088 0.000 1.020 305 R CA -0.750 55.309 56.100 -0.069 0.000 0.963 305 R CB 1.385 31.643 30.300 -0.071 0.000 1.197 305 R HN 0.667 nan 8.270 nan 0.000 0.481 306 T N -0.220 114.279 114.554 -0.092 0.000 2.716 306 T HA 0.429 4.849 4.350 0.117 0.000 0.286 306 T C -0.604 174.006 174.700 -0.151 0.000 1.052 306 T CA -0.914 61.119 62.100 -0.112 0.000 1.024 306 T CB 1.142 69.968 68.868 -0.070 0.000 1.349 306 T HN 0.439 nan 8.240 nan 0.000 0.525 307 L N 2.764 123.871 121.223 -0.195 0.000 2.485 307 L HA 0.274 4.684 4.340 0.117 0.000 0.275 307 L C -1.880 174.928 176.870 -0.104 0.000 1.207 307 L CA -1.503 53.171 54.840 -0.277 0.000 0.855 307 L CB 0.234 42.073 42.059 -0.367 0.000 1.114 307 L HN 0.563 nan 8.230 nan 0.000 0.485 308 P HA -0.016 nan 4.420 nan 0.000 0.268 308 P C -0.415 176.959 177.300 0.124 0.000 1.208 308 P CA -0.279 62.867 63.100 0.077 0.000 0.777 308 P CB 0.469 32.268 31.700 0.165 0.000 0.875 309 V N 1.560 121.539 119.914 0.108 0.000 2.637 309 V HA 0.242 4.432 4.120 0.117 0.000 0.296 309 V C 1.306 177.494 176.094 0.157 0.000 1.046 309 V CA 1.963 64.339 62.300 0.127 0.000 1.066 309 V CB -0.524 31.357 31.823 0.096 0.000 0.968 309 V HN 0.971 nan 8.190 nan 0.000 0.483 310 D N 3.183 123.693 120.400 0.184 0.000 2.981 310 D HA -0.310 4.400 4.640 0.117 0.000 0.223 310 D C 0.895 177.316 176.300 0.201 0.000 1.151 310 D CA 1.157 55.263 54.000 0.176 0.000 0.827 310 D CB -2.165 38.705 40.800 0.117 0.000 1.101 310 D HN 0.748 nan 8.370 nan 0.000 0.426 311 F N 0.093 120.096 119.950 0.089 0.000 2.065 311 F HA -0.132 4.473 4.527 0.129 0.000 0.298 311 F C 2.318 178.176 175.800 0.097 0.000 1.112 311 F CA 2.770 60.821 58.000 0.084 0.000 1.212 311 F CB -0.137 38.906 39.000 0.072 0.000 0.975 311 F HN 0.629 nan 8.300 nan 0.000 0.476 312 H N -0.060 119.113 119.070 0.171 0.000 2.436 312 H HA -0.048 4.578 4.556 0.117 0.000 0.294 312 H C 2.374 177.700 175.328 -0.002 0.000 1.048 312 H CA 1.754 57.830 56.048 0.048 0.000 1.353 312 H CB -0.136 29.684 29.762 0.097 0.000 1.414 312 H HN 0.352 nan 8.280 nan 0.000 0.536 313 I N 0.843 121.462 120.570 0.082 0.000 2.142 313 I HA -0.278 3.962 4.170 0.117 0.000 0.240 313 I C 2.583 178.664 176.117 -0.059 0.000 1.078 313 I CA 1.321 62.637 61.300 0.026 0.000 1.343 313 I CB -0.137 37.913 38.000 0.084 0.000 1.046 313 I HN 0.136 nan 8.210 nan 0.000 0.405 314 K N 0.119 120.487 120.400 -0.053 0.000 2.097 314 K HA -0.202 4.188 4.320 0.117 0.000 0.206 314 K C 2.196 178.705 176.600 -0.151 0.000 1.049 314 K CA 1.476 57.718 56.287 -0.075 0.000 0.933 314 K CB -0.147 32.326 32.500 -0.045 0.000 0.717 314 K HN 0.281 nan 8.250 nan 0.000 0.442 315 M N 0.945 120.390 119.600 -0.259 0.000 2.117 315 M HA -0.166 4.385 4.480 0.117 0.000 0.262 315 M C 1.992 178.115 176.300 -0.296 0.000 1.065 315 M CA 1.651 56.766 55.300 -0.310 0.000 1.114 315 M CB 0.004 32.343 32.600 -0.435 0.000 1.361 315 M HN 0.096 nan 8.290 nan 0.000 0.408 316 V N -2.610 117.105 119.914 -0.332 0.000 2.667 316 V HA -0.093 4.097 4.120 0.117 0.000 0.252 316 V C 1.913 177.895 176.094 -0.187 0.000 1.065 316 V CA 1.363 63.504 62.300 -0.264 0.000 1.083 316 V CB -0.912 30.777 31.823 -0.223 0.000 0.692 316 V HN 0.377 nan 8.190 nan 0.000 0.468 317 E N 1.905 122.016 120.200 -0.147 0.000 2.072 317 E HA -0.113 4.307 4.350 0.117 0.000 0.190 317 E C 2.622 179.139 176.600 -0.138 0.000 0.982 317 E CA 1.756 58.089 56.400 -0.113 0.000 0.803 317 E CB -0.430 29.232 29.700 -0.063 0.000 0.755 317 E HN 0.857 nan 8.360 nan 0.000 0.453 318 S N 0.422 116.046 115.700 -0.128 0.000 2.420 318 S HA -0.158 4.382 4.470 0.117 0.000 0.237 318 S C 1.792 176.213 174.600 -0.299 0.000 1.023 318 S CA 1.139 59.270 58.200 -0.115 0.000 0.991 318 S CB -0.311 62.866 63.200 -0.038 0.000 0.792 318 S HN 0.194 nan 8.310 nan 0.000 0.488 319 M N 1.230 120.577 119.600 -0.423 0.000 2.493 319 M HA 0.248 4.798 4.480 0.117 0.000 0.244 319 M C 0.583 176.349 176.300 -0.891 0.000 1.182 319 M CA 0.115 54.908 55.300 -0.845 0.000 0.981 319 M CB 0.104 32.471 32.600 -0.388 0.000 1.551 319 M HN 0.383 nan 8.290 nan 0.000 0.476 320 K N 0.936 121.003 120.400 -0.555 0.000 2.250 320 K HA 0.344 4.735 4.320 0.117 0.000 0.280 320 K C -1.235 175.177 176.600 -0.313 0.000 1.098 320 K CA -0.196 55.897 56.287 -0.323 0.000 0.916 320 K CB -0.523 31.886 32.500 -0.152 0.000 1.209 320 K HN 0.155 nan 8.250 nan 0.000 0.461 321 Y N 2.776 123.101 120.300 0.041 0.000 2.304 321 Y HA 0.206 4.827 4.550 0.118 0.000 0.328 321 Y C -0.781 175.154 175.900 0.058 0.000 1.123 321 Y CA -1.971 56.173 58.100 0.073 0.000 1.218 321 Y CB 1.485 40.000 38.460 0.091 0.000 1.207 321 Y HN 0.533 nan 8.280 nan 0.000 0.495 322 P HA -0.114 nan 4.420 nan 0.000 0.230 322 P C -0.452 176.757 177.300 -0.151 0.000 1.158 322 P CA 1.010 64.108 63.100 -0.004 0.000 0.769 322 P CB 0.109 31.771 31.700 -0.064 0.000 0.807 323 F N 0.334 120.298 119.950 0.023 0.000 2.399 323 F HA 0.470 5.067 4.527 0.116 0.000 0.334 323 F C 1.286 177.092 175.800 0.009 0.000 1.097 323 F CA -0.539 57.442 58.000 -0.031 0.000 1.076 323 F CB 1.329 40.271 39.000 -0.096 0.000 1.162 323 F HN -0.374 nan 8.300 nan 0.000 0.495 324 R N 0.442 121.042 120.500 0.166 0.000 2.836 324 R HA 0.301 4.712 4.340 0.117 0.000 0.269 324 R C -1.131 175.213 176.300 0.073 0.000 1.010 324 R CA -1.250 54.910 56.100 0.099 0.000 0.930 324 R CB 1.495 31.828 30.300 0.055 0.000 1.218 324 R HN 0.625 nan 8.270 nan 0.000 0.473 325 Q N 0.263 120.087 119.800 0.041 0.000 2.333 325 Q HA 0.142 4.553 4.340 0.117 0.000 0.299 325 Q C 0.525 176.538 176.000 0.022 0.000 1.067 325 Q CA 1.865 57.678 55.803 0.017 0.000 0.943 325 Q CB 0.316 29.058 28.738 0.007 0.000 1.233 325 Q HN 0.809 nan 8.270 nan 0.000 0.401 326 G N 2.936 111.744 108.800 0.013 0.000 2.148 326 G HA2 -0.282 3.749 3.960 0.117 0.000 0.254 326 G HA3 -0.282 3.749 3.960 0.117 0.000 0.254 326 G C -0.051 174.870 174.900 0.035 0.000 0.981 326 G CA 0.340 45.451 45.100 0.019 0.000 0.670 326 G HN 0.550 nan 8.290 nan 0.000 0.528 327 M N 0.204 119.838 119.600 0.056 0.000 2.157 327 M HA 0.389 4.939 4.480 0.117 0.000 0.354 327 M C 0.745 177.106 176.300 0.102 0.000 1.170 327 M CA -0.506 54.845 55.300 0.084 0.000 1.060 327 M CB 1.207 33.879 32.600 0.120 0.000 1.615 327 M HN 0.185 nan 8.290 nan 0.000 0.460 328 R N 4.424 124.983 120.500 0.098 0.000 2.297 328 R HA 0.747 5.158 4.340 0.117 0.000 0.308 328 R C -1.129 175.258 176.300 0.146 0.000 1.029 328 R CA -0.253 55.905 56.100 0.096 0.000 0.929 328 R CB 0.746 31.090 30.300 0.072 0.000 1.046 328 R HN 0.773 nan 8.270 nan 0.000 0.461 329 L N -0.700 120.606 121.223 0.138 0.000 2.765 329 L HA 0.614 5.024 4.340 0.117 0.000 0.263 329 L C -1.526 175.394 176.870 0.083 0.000 1.068 329 L CA -1.132 53.808 54.840 0.166 0.000 0.903 329 L CB 2.252 44.519 42.059 0.346 0.000 1.512 329 L HN 0.495 nan 8.230 nan 0.000 0.404 330 E N 0.656 120.869 120.200 0.022 0.000 2.195 330 E HA 0.651 5.071 4.350 0.117 0.000 0.271 330 E C -1.417 175.153 176.600 -0.049 0.000 0.923 330 E CA -0.871 55.535 56.400 0.011 0.000 0.790 330 E CB 3.222 32.945 29.700 0.038 0.000 1.155 330 E HN 0.451 nan 8.360 nan 0.000 0.402 331 V N 3.033 122.931 119.914 -0.028 0.000 2.789 331 V HA 0.297 4.487 4.120 0.117 0.000 0.311 331 V C -0.528 175.510 176.094 -0.094 0.000 1.073 331 V CA -0.897 61.348 62.300 -0.093 0.000 0.921 331 V CB 2.045 33.822 31.823 -0.075 0.000 1.009 331 V HN 0.557 nan 8.190 nan 0.000 0.426 332 V N 5.123 124.959 119.914 -0.130 0.000 2.720 332 V HA 0.186 4.376 4.120 0.117 0.000 0.307 332 V C 0.281 176.292 176.094 -0.138 0.000 1.071 332 V CA 0.261 62.516 62.300 -0.075 0.000 1.199 332 V CB 1.103 32.923 31.823 -0.005 0.000 0.900 332 V HN 1.059 nan 8.190 nan 0.000 0.494 333 D N 5.109 125.468 120.400 -0.069 0.000 2.338 333 D HA 0.304 5.014 4.640 0.117 0.000 0.255 333 D C 1.065 177.309 176.300 -0.094 0.000 1.237 333 D CA 0.639 54.565 54.000 -0.124 0.000 0.883 333 D CB 1.601 42.342 40.800 -0.099 0.000 1.087 333 D HN 0.881 nan 8.370 nan 0.000 0.485 334 K N 2.059 122.379 120.400 -0.132 0.000 2.209 334 K HA -0.136 4.254 4.320 0.117 0.000 0.204 334 K C 1.874 178.473 176.600 -0.002 0.000 1.048 334 K CA 1.861 58.130 56.287 -0.030 0.000 0.940 334 K CB -0.791 31.742 32.500 0.054 0.000 0.729 334 K HN 0.590 nan 8.250 nan 0.000 0.451 335 S N -1.177 114.495 115.700 -0.045 0.000 2.528 335 S HA 0.079 4.619 4.470 0.117 0.000 0.219 335 S C 0.916 175.497 174.600 -0.032 0.000 0.985 335 S CA 0.480 58.658 58.200 -0.036 0.000 0.914 335 S CB 0.242 63.406 63.200 -0.061 0.000 0.776 335 S HN 0.633 nan 8.310 nan 0.000 0.526 336 Q N 1.184 120.965 119.800 -0.031 0.000 3.761 336 Q HA 0.272 4.682 4.340 0.117 0.000 0.206 336 Q C 0.302 176.317 176.000 0.024 0.000 0.900 336 Q CA -0.261 55.532 55.803 -0.017 0.000 0.737 336 Q CB 1.262 29.972 28.738 -0.048 0.000 1.454 336 Q HN 0.269 nan 8.270 nan 0.000 0.448 337 V N -0.589 119.376 119.914 0.085 0.000 3.330 337 V HA -0.087 4.103 4.120 0.117 0.000 0.273 337 V C 1.271 177.480 176.094 0.192 0.000 1.179 337 V CA 1.872 64.291 62.300 0.199 0.000 1.174 337 V CB -0.477 31.563 31.823 0.362 0.000 0.794 337 V HN 0.582 nan 8.190 nan 0.000 0.527 338 S N 0.592 116.341 115.700 0.081 0.000 2.593 338 S HA 0.194 4.735 4.470 0.117 0.000 0.217 338 S C 0.827 175.362 174.600 -0.109 0.000 0.966 338 S CA -0.064 58.124 58.200 -0.020 0.000 0.914 338 S CB -0.283 62.856 63.200 -0.102 0.000 0.776 338 S HN 0.956 nan 8.310 nan 0.000 0.523 339 R N 0.358 120.892 120.500 0.057 0.000 2.808 339 R HA 0.625 5.035 4.340 0.117 0.000 0.272 339 R C -0.575 175.867 176.300 0.238 0.000 0.995 339 R CA -0.642 55.544 56.100 0.143 0.000 0.917 339 R CB 0.789 31.099 30.300 0.016 0.000 1.217 339 R HN 0.103 nan 8.270 nan 0.000 0.471 340 T N -1.069 113.630 114.554 0.241 0.000 2.880 340 T HA 0.598 5.018 4.350 0.117 0.000 0.279 340 T C -0.129 174.605 174.700 0.056 0.000 0.990 340 T CA -0.957 61.207 62.100 0.107 0.000 0.938 340 T CB 1.227 70.151 68.868 0.094 0.000 1.206 340 T HN 0.678 nan 8.240 nan 0.000 0.573 341 R N -0.117 120.409 120.500 0.043 0.000 2.633 341 R HA 0.300 4.710 4.340 0.117 0.000 0.256 341 R C -1.128 175.221 176.300 0.080 0.000 1.131 341 R CA -0.774 55.348 56.100 0.037 0.000 0.994 341 R CB 1.446 31.740 30.300 -0.009 0.000 1.261 341 R HN 0.563 nan 8.270 nan 0.000 0.446 342 M N 2.395 122.045 119.600 0.082 0.000 2.238 342 M HA 0.434 4.984 4.480 0.117 0.000 0.347 342 M C 0.026 176.403 176.300 0.129 0.000 1.173 342 M CA 0.263 55.617 55.300 0.089 0.000 1.147 342 M CB 0.959 33.599 32.600 0.068 0.000 1.547 342 M HN 0.733 nan 8.290 nan 0.000 0.455 343 A N 3.115 125.989 122.820 0.091 0.000 2.587 343 A HA 0.804 5.194 4.320 0.117 0.000 0.293 343 A C -1.264 176.335 177.584 0.024 0.000 1.087 343 A CA -0.707 51.360 52.037 0.051 0.000 0.692 343 A CB 1.514 20.510 19.000 -0.007 0.000 1.291 343 A HN 0.519 nan 8.150 nan 0.000 0.407 344 V N 1.072 120.977 119.914 -0.015 0.000 2.513 344 V HA 0.441 4.632 4.120 0.117 0.000 0.299 344 V C 0.094 176.156 176.094 -0.052 0.000 1.035 344 V CA -0.714 61.580 62.300 -0.011 0.000 0.889 344 V CB 1.560 33.377 31.823 -0.009 0.000 0.988 344 V HN 0.681 nan 8.190 nan 0.000 0.440 345 V N 3.961 123.860 119.914 -0.025 0.000 2.555 345 V HA 0.118 4.309 4.120 0.117 0.000 0.286 345 V C 0.813 176.854 176.094 -0.087 0.000 1.044 345 V CA 0.489 62.750 62.300 -0.065 0.000 1.026 345 V CB 1.267 33.096 31.823 0.009 0.000 0.981 345 V HN 1.101 nan 8.190 nan 0.000 0.480 346 D N 2.488 122.793 120.400 -0.158 0.000 3.032 346 D HA 0.062 4.773 4.640 0.117 0.000 0.280 346 D C 0.334 176.561 176.300 -0.121 0.000 1.381 346 D CA 0.393 54.307 54.000 -0.143 0.000 1.068 346 D CB 1.059 41.743 40.800 -0.192 0.000 1.148 346 D HN 0.567 nan 8.370 nan 0.000 0.401 347 T N 0.717 115.155 114.554 -0.193 0.000 2.929 347 T HA 0.574 4.994 4.350 0.117 0.000 0.284 347 T C -0.323 174.316 174.700 -0.102 0.000 1.014 347 T CA -0.600 61.432 62.100 -0.113 0.000 1.051 347 T CB 2.516 71.318 68.868 -0.109 0.000 1.028 347 T HN -0.024 nan 8.240 nan 0.000 0.485 348 V N 2.824 122.746 119.914 0.014 0.000 2.612 348 V HA 0.582 4.773 4.120 0.117 0.000 0.301 348 V C -0.878 175.283 176.094 0.112 0.000 1.059 348 V CA -0.781 61.538 62.300 0.031 0.000 0.886 348 V CB 1.612 33.467 31.823 0.053 0.000 1.007 348 V HN 0.899 nan 8.190 nan 0.000 0.426 349 I N 3.450 124.097 120.570 0.130 0.000 2.534 349 I HA 0.682 4.923 4.170 0.117 0.000 0.286 349 I C 0.788 176.942 176.117 0.062 0.000 1.094 349 I CA 0.395 61.781 61.300 0.144 0.000 1.055 349 I CB 1.679 39.819 38.000 0.232 0.000 1.225 349 I HN 0.912 nan 8.210 nan 0.000 0.435 350 G N 4.621 113.461 108.800 0.068 0.000 2.258 350 G HA2 -0.096 3.934 3.960 0.117 0.000 0.274 350 G HA3 -0.096 3.934 3.960 0.117 0.000 0.274 350 G C 1.088 175.934 174.900 -0.090 0.000 1.021 350 G CA 0.539 45.694 45.100 0.090 0.000 0.798 350 G HN 2.176 nan 8.290 nan 0.000 0.507 351 G N -1.939 106.320 108.800 -0.902 0.000 2.175 351 G HA2 -0.249 3.781 3.960 0.117 0.000 0.244 351 G HA3 -0.249 3.781 3.960 0.117 0.000 0.244 351 G C 0.428 174.873 174.900 -0.759 0.000 0.982 351 G CA 0.787 45.202 45.100 -1.142 0.000 0.641 351 G HN 0.977 nan 8.290 nan 0.000 0.527 352 R N -0.289 120.046 120.500 -0.275 0.000 2.486 352 R HA 0.719 5.129 4.340 0.117 0.000 0.286 352 R C -0.133 176.142 176.300 -0.042 0.000 0.999 352 R CA -0.500 55.555 56.100 -0.074 0.000 0.993 352 R CB 1.028 31.425 30.300 0.163 0.000 1.084 352 R HN 0.219 nan 8.270 nan 0.000 0.487 353 L N 2.622 123.780 121.223 -0.109 0.000 2.356 353 L HA 0.504 4.915 4.340 0.117 0.000 0.277 353 L C 0.011 176.584 176.870 -0.495 0.000 0.996 353 L CA -0.769 53.907 54.840 -0.274 0.000 0.822 353 L CB 1.910 43.768 42.059 -0.336 0.000 1.256 353 L HN 0.432 nan 8.230 nan 0.000 0.413 354 R N 3.825 123.768 120.500 -0.927 0.000 2.265 354 R HA 0.634 5.044 4.340 0.117 0.000 0.314 354 R C -1.306 174.588 176.300 -0.676 0.000 1.053 354 R CA -0.394 54.871 56.100 -1.391 0.000 0.931 354 R CB 0.681 29.931 30.300 -1.750 0.000 1.024 354 R HN 0.594 nan 8.270 nan 0.000 0.457 355 L N 5.617 126.524 121.223 -0.527 0.000 2.334 355 L HA 0.507 4.917 4.340 0.117 0.000 0.273 355 L C -0.604 176.025 176.870 -0.402 0.000 1.013 355 L CA -0.969 53.663 54.840 -0.347 0.000 0.816 355 L CB 1.779 43.706 42.059 -0.221 0.000 1.278 355 L HN 0.498 nan 8.230 nan 0.000 0.431 356 L N 2.163 123.201 121.223 -0.308 0.000 2.341 356 L HA 0.460 4.870 4.340 0.117 0.000 0.278 356 L C -0.917 175.836 176.870 -0.195 0.000 1.005 356 L CA -0.799 53.873 54.840 -0.280 0.000 0.818 356 L CB 1.465 43.437 42.059 -0.144 0.000 1.259 356 L HN 0.357 nan 8.230 nan 0.000 0.418 357 Y N 1.493 121.791 120.300 -0.003 0.000 2.497 357 Y HA -0.012 4.609 4.550 0.118 0.000 0.334 357 Y C 1.577 177.477 175.900 -0.001 0.000 1.199 357 Y CA -0.040 58.058 58.100 -0.002 0.000 1.425 357 Y CB 0.468 38.927 38.460 -0.002 0.000 1.291 357 Y HN 0.588 nan 8.280 nan 0.000 0.562 358 E N 0.912 121.214 120.200 0.171 0.000 2.150 358 E HA -0.120 4.300 4.350 0.117 0.000 0.193 358 E C -0.155 176.494 176.600 0.081 0.000 0.985 358 E CA 1.367 57.823 56.400 0.094 0.000 0.814 358 E CB 0.094 29.837 29.700 0.073 0.000 0.752 358 E HN 0.751 nan 8.360 nan 0.000 0.466 364 D N 1.416 121.880 120.400 0.107 0.000 2.317 364 D HA 0.485 5.196 4.640 0.117 0.000 0.252 364 D C -0.969 175.427 176.300 0.161 0.000 1.174 364 D CA 0.532 54.638 54.000 0.176 0.000 0.866 364 D CB 1.026 41.960 40.800 0.223 0.000 1.127 364 D HN 0.603 nan 8.370 nan 0.000 0.467 365 D N 1.485 121.961 120.400 0.126 0.000 2.825 365 D HA 0.434 5.145 4.640 0.117 0.000 0.327 365 D C -1.592 174.739 176.300 0.052 0.000 1.277 365 D CA -0.747 53.194 54.000 -0.098 0.000 0.950 365 D CB 0.161 40.870 40.800 -0.151 0.000 1.438 365 D HN 0.219 nan 8.370 nan 0.000 0.526 366 F N -0.176 119.590 119.950 -0.306 0.000 2.585 366 F HA 0.549 5.147 4.527 0.118 0.000 0.319 366 F C -1.864 173.822 175.800 -0.190 0.000 1.165 366 F CA -0.871 57.046 58.000 -0.139 0.000 0.949 366 F CB 1.399 40.324 39.000 -0.125 0.000 1.218 366 F HN 0.338 nan 8.300 nan 0.000 0.453 367 W N 6.412 127.359 121.300 -0.588 0.000 2.433 367 W HA 0.601 5.331 4.660 0.117 0.000 0.315 367 W C -0.407 175.722 176.519 -0.650 0.000 1.087 367 W CA -0.275 56.800 57.345 -0.449 0.000 1.205 367 W CB 1.529 30.831 29.460 -0.264 0.000 1.288 367 W HN 0.822 nan 8.180 nan 0.000 0.504 368 C N 0.692 119.921 119.300 -0.119 0.000 3.332 368 C HA 0.512 5.043 4.460 0.117 0.000 0.329 368 C C -0.251 174.739 174.990 0.001 0.000 1.434 368 C CA -1.039 57.938 59.018 -0.067 0.000 1.314 368 C CB 1.483 29.238 27.740 0.024 0.000 1.664 368 C HN 0.742 nan 8.230 nan 0.000 0.457 369 H N 1.202 120.230 119.070 -0.070 0.000 2.546 369 H HA 0.294 4.920 4.556 0.117 0.000 0.365 369 H C 1.185 176.417 175.328 -0.160 0.000 1.220 369 H CA 0.550 56.533 56.048 -0.109 0.000 1.386 369 H CB 1.573 31.265 29.762 -0.117 0.000 1.510 369 H HN 0.940 nan 8.280 nan 0.000 0.591 370 M N 0.497 119.668 119.600 -0.715 0.000 2.476 370 M HA -0.030 4.521 4.480 0.117 0.000 0.262 370 M C 0.240 176.601 176.300 0.101 0.000 1.079 370 M CA 0.916 55.921 55.300 -0.492 0.000 1.104 370 M CB 0.063 32.303 32.600 -0.601 0.000 1.409 370 M HN 0.305 nan 8.290 nan 0.000 0.467 371 W N 2.225 123.629 121.300 0.173 0.000 3.388 371 W HA 0.383 5.113 4.660 0.117 0.000 0.324 371 W C 0.916 177.485 176.519 0.083 0.000 1.250 371 W CA -1.135 56.311 57.345 0.168 0.000 1.809 371 W CB -1.012 28.556 29.460 0.180 0.000 1.083 371 W HN 0.213 nan 8.180 nan 0.000 0.685 372 S N 2.633 118.481 115.700 0.247 0.000 2.562 372 S HA 0.110 4.650 4.470 0.117 0.000 0.281 372 S C -0.647 173.997 174.600 0.074 0.000 1.333 372 S CA -0.915 57.371 58.200 0.143 0.000 1.052 372 S CB 1.274 64.541 63.200 0.112 0.000 0.884 372 S HN -0.092 nan 8.310 nan 0.000 0.506 373 P HA 0.039 nan 4.420 nan 0.000 0.234 373 P C 0.883 178.109 177.300 -0.124 0.000 1.167 373 P CA 0.648 63.776 63.100 0.047 0.000 0.763 373 P CB -0.052 31.761 31.700 0.189 0.000 0.835 374 L N -0.724 120.445 121.223 -0.089 0.000 2.418 374 L HA 0.141 4.551 4.340 0.117 0.000 0.218 374 L C 1.475 178.081 176.870 -0.440 0.000 1.125 374 L CA 0.128 54.880 54.840 -0.146 0.000 0.835 374 L CB -0.491 41.629 42.059 0.102 0.000 0.953 374 L HN -0.017 nan 8.230 nan 0.000 0.454 375 I N -3.379 116.861 120.570 -0.550 0.000 2.525 375 I HA 0.512 4.752 4.170 0.117 0.000 0.301 375 I C -0.591 174.898 176.117 -1.047 0.000 0.992 375 I CA -0.470 60.517 61.300 -0.521 0.000 1.162 375 I CB 1.656 39.615 38.000 -0.069 0.000 1.332 375 I HN -0.109 nan 8.210 nan 0.000 0.458 376 H N 2.807 121.518 119.070 -0.598 0.000 3.012 376 H HA 0.455 5.081 4.556 0.118 0.000 0.367 376 H C -2.786 171.896 175.328 -1.076 0.000 1.211 376 H CA -1.691 53.664 56.048 -1.155 0.000 1.139 376 H CB 2.214 31.121 29.762 -1.425 0.000 1.838 376 H HN 0.459 nan 8.280 nan 0.000 0.550 377 P HA -0.035 nan 4.420 nan 0.000 0.271 377 P C 0.348 177.598 177.300 -0.083 0.000 1.216 377 P CA -0.231 62.587 63.100 -0.471 0.000 0.776 377 P CB 1.096 32.631 31.700 -0.274 0.000 0.881 378 V N 2.644 122.575 119.914 0.028 0.000 2.540 378 V HA 0.368 4.559 4.120 0.117 0.000 0.297 378 V C 1.235 177.370 176.094 0.067 0.000 1.024 378 V CA 1.677 64.013 62.300 0.060 0.000 1.105 378 V CB -0.635 31.227 31.823 0.066 0.000 0.938 378 V HN 1.017 nan 8.190 nan 0.000 0.482 379 G N 5.082 113.929 108.800 0.079 0.000 2.316 379 G HA2 -0.311 3.719 3.960 0.117 0.000 0.203 379 G HA3 -0.311 3.719 3.960 0.117 0.000 0.203 379 G C 0.510 175.451 174.900 0.069 0.000 0.999 379 G CA 0.673 45.808 45.100 0.058 0.000 0.649 379 G HN 1.263 nan 8.290 nan 0.000 0.489 380 W N 2.281 123.509 121.300 -0.120 0.000 2.333 380 W HA -0.009 4.722 4.660 0.118 0.000 0.316 380 W C 2.446 178.844 176.519 -0.202 0.000 1.215 380 W CA 3.069 60.305 57.345 -0.182 0.000 1.278 380 W CB -0.402 28.899 29.460 -0.264 0.000 1.154 380 W HN 0.203 nan 8.180 nan 0.000 0.486 381 S N 0.128 115.842 115.700 0.024 0.000 2.359 381 S HA -0.252 4.288 4.470 0.117 0.000 0.224 381 S C 1.827 176.263 174.600 -0.273 0.000 1.035 381 S CA 1.847 59.917 58.200 -0.216 0.000 1.018 381 S CB -0.638 62.609 63.200 0.077 0.000 0.876 381 S HN 0.271 nan 8.310 nan 0.000 0.448 382 R N 0.585 121.000 120.500 -0.143 0.000 2.189 382 R HA 0.178 4.589 4.340 0.117 0.000 0.218 382 R C 2.299 178.495 176.300 -0.173 0.000 1.074 382 R CA 0.974 56.996 56.100 -0.131 0.000 0.991 382 R CB -0.623 29.635 30.300 -0.070 0.000 0.883 382 R HN 0.515 nan 8.270 nan 0.000 0.457 383 R N 0.498 120.859 120.500 -0.231 0.000 2.127 383 R HA -0.012 4.398 4.340 0.117 0.000 0.217 383 R C 2.016 178.122 176.300 -0.322 0.000 1.074 383 R CA 1.617 57.581 56.100 -0.227 0.000 0.991 383 R CB 0.091 30.291 30.300 -0.166 0.000 0.895 383 R HN 0.393 nan 8.270 nan 0.000 0.450 384 V N -3.725 115.846 119.914 -0.571 0.000 3.471 384 V HA 0.421 4.612 4.120 0.117 0.000 0.258 384 V C 0.949 176.812 176.094 -0.386 0.000 1.192 384 V CA 0.656 62.627 62.300 -0.547 0.000 1.116 384 V CB 0.521 31.787 31.823 -0.928 0.000 0.792 384 V HN 0.380 nan 8.190 nan 0.000 0.459 385 G N 0.197 108.785 108.800 -0.354 0.000 2.130 385 G HA2 -0.227 3.803 3.960 0.117 0.000 0.216 385 G HA3 -0.227 3.803 3.960 0.117 0.000 0.216 385 G C 0.031 174.813 174.900 -0.197 0.000 0.999 385 G CA 0.271 45.240 45.100 -0.219 0.000 0.686 385 G HN 0.900 nan 8.290 nan 0.000 0.515 386 H N 0.852 119.679 119.070 -0.405 0.000 2.525 386 H HA 0.525 5.152 4.556 0.118 0.000 0.339 386 H C 1.150 176.388 175.328 -0.151 0.000 1.109 386 H CA 0.536 56.412 56.048 -0.287 0.000 1.352 386 H CB 1.052 30.561 29.762 -0.422 0.000 1.461 386 H HN 0.391 nan 8.280 nan 0.000 0.533 387 G N 4.134 112.781 108.800 -0.255 0.000 2.353 387 G HA2 0.242 4.272 3.960 0.117 0.000 0.239 387 G HA3 0.242 4.272 3.960 0.117 0.000 0.239 387 G C -0.313 174.652 174.900 0.109 0.000 1.295 387 G CA -0.274 44.771 45.100 -0.092 0.000 0.884 387 G HN 0.653 nan 8.290 nan 0.000 0.537 388 I N 1.336 121.935 120.570 0.047 0.000 2.499 388 I HA 0.397 4.637 4.170 0.117 0.000 0.288 388 I C 0.235 176.362 176.117 0.017 0.000 1.048 388 I CA -1.104 60.234 61.300 0.064 0.000 1.062 388 I CB 1.644 39.684 38.000 0.067 0.000 1.238 388 I HN 0.435 nan 8.210 nan 0.000 0.426 409 D N 2.628 123.061 120.400 0.054 0.000 2.210 409 D HA 0.562 5.273 4.640 0.117 0.000 0.249 409 D C 0.537 176.894 176.300 0.095 0.000 1.078 409 D CA 0.401 54.450 54.000 0.082 0.000 0.875 409 D CB 2.002 42.847 40.800 0.076 0.000 1.175 409 D HN 1.110 nan 8.370 nan 0.000 0.440 410 A N 1.938 124.850 122.820 0.154 0.000 2.488 410 A HA 0.331 4.722 4.320 0.117 0.000 0.249 410 A C 0.438 178.170 177.584 0.247 0.000 1.083 410 A CA -0.540 51.597 52.037 0.167 0.000 0.768 410 A CB 0.152 19.305 19.000 0.256 0.000 1.017 410 A HN 0.398 nan 8.150 nan 0.000 0.496 411 V N 3.357 123.353 119.914 0.138 0.000 2.811 411 V HA 0.126 4.316 4.120 0.117 0.000 0.302 411 V C -1.449 174.819 176.094 0.290 0.000 1.063 411 V CA -1.036 61.352 62.300 0.145 0.000 1.088 411 V CB 0.535 32.392 31.823 0.056 0.000 0.982 411 V HN 0.800 nan 8.190 nan 0.000 0.485 412 P HA -0.198 nan 4.420 nan 0.000 0.217 412 P C 1.689 179.155 177.300 0.277 0.000 1.148 412 P CA 2.638 65.903 63.100 0.274 0.000 0.834 412 P CB -0.248 31.541 31.700 0.149 0.000 0.783 413 Y N -0.602 119.788 120.300 0.151 0.000 2.151 413 Y HA -0.183 4.437 4.550 0.117 0.000 0.284 413 Y C 2.200 178.121 175.900 0.035 0.000 1.166 413 Y CA 1.571 59.716 58.100 0.075 0.000 1.163 413 Y CB -1.814 36.663 38.460 0.028 0.000 0.974 413 Y HN -0.138 nan 8.280 nan 0.000 0.511 414 L N -1.346 119.846 121.223 -0.050 0.000 2.465 414 L HA 0.122 4.532 4.340 0.117 0.000 0.224 414 L C 0.085 176.787 176.870 -0.281 0.000 1.145 414 L CA 0.255 54.891 54.840 -0.340 0.000 0.834 414 L CB -1.067 40.477 42.059 -0.858 0.000 0.944 414 L HN 0.381 nan 8.230 nan 0.000 0.451 415 F N -0.819 119.193 119.950 0.105 0.000 2.403 415 F HA 0.343 4.941 4.527 0.118 0.000 0.326 415 F C 0.976 176.803 175.800 0.046 0.000 1.081 415 F CA -1.156 56.938 58.000 0.156 0.000 1.041 415 F CB 0.432 39.486 39.000 0.089 0.000 1.234 415 F HN -0.363 nan 8.300 nan 0.000 0.503 416 K N 2.635 123.138 120.400 0.173 0.000 2.430 416 K HA -0.006 4.385 4.320 0.117 0.000 0.280 416 K C -0.461 176.148 176.600 0.016 0.000 1.063 416 K CA 0.132 56.388 56.287 -0.052 0.000 1.071 416 K CB 0.061 32.503 32.500 -0.097 0.000 0.899 416 K HN 0.228 nan 8.250 nan 0.000 0.473 417 K N 4.206 124.586 120.400 -0.034 0.000 2.378 417 K HA 0.056 4.447 4.320 0.117 0.000 0.288 417 K C -0.330 176.242 176.600 -0.047 0.000 1.057 417 K CA -0.246 56.040 56.287 -0.002 0.000 0.971 417 K CB 0.185 32.682 32.500 -0.005 0.000 0.975 417 K HN 0.551 nan 8.250 nan 0.000 0.475 418 V N 2.035 121.915 119.914 -0.057 0.000 2.872 418 V HA 0.118 4.308 4.120 0.117 0.000 0.307 418 V C 0.680 176.685 176.094 -0.148 0.000 1.072 418 V CA -0.698 61.488 62.300 -0.189 0.000 1.148 418 V CB 0.075 31.582 31.823 -0.526 0.000 0.954 418 V HN 0.649 nan 8.190 nan 0.000 0.490 419 R N 2.532 122.957 120.500 -0.124 0.000 2.474 419 R HA 0.149 4.559 4.340 0.117 0.000 0.290 419 R C 0.586 176.894 176.300 0.013 0.000 0.918 419 R CA 0.650 56.740 56.100 -0.017 0.000 1.130 419 R CB -0.335 29.991 30.300 0.043 0.000 0.881 419 R HN 1.061 nan 8.270 nan 0.000 0.416 420 A N 3.549 126.393 122.820 0.039 0.000 2.407 420 A HA 0.336 4.727 4.320 0.117 0.000 0.248 420 A C 0.140 177.758 177.584 0.057 0.000 1.082 420 A CA -0.550 51.505 52.037 0.029 0.000 0.785 420 A CB 0.764 19.804 19.000 0.066 0.000 1.020 420 A HN 0.473 nan 8.150 nan 0.000 0.489 421 V N 2.253 122.129 119.914 -0.064 0.000 2.459 421 V HA 0.334 4.524 4.120 0.117 0.000 0.295 421 V C -1.091 174.857 176.094 -0.243 0.000 1.029 421 V CA -0.338 61.920 62.300 -0.070 0.000 0.874 421 V CB 0.839 32.553 31.823 -0.182 0.000 0.985 421 V HN 0.724 nan 8.190 nan 0.000 0.438 422 Y N 2.177 122.446 120.300 -0.050 0.000 2.334 422 Y HA 0.616 5.236 4.550 0.117 0.000 0.336 422 Y C 0.524 176.394 175.900 -0.051 0.000 0.960 422 Y CA -0.131 57.931 58.100 -0.063 0.000 1.164 422 Y CB 2.113 40.554 38.460 -0.033 0.000 1.155 422 Y HN 0.636 nan 8.280 nan 0.000 0.478 423 T N 2.753 117.294 114.554 -0.023 0.000 2.893 423 T HA 0.669 5.089 4.350 0.117 0.000 0.293 423 T C -0.896 173.807 174.700 0.005 0.000 1.027 423 T CA -0.435 61.666 62.100 0.002 0.000 0.988 423 T CB 0.892 69.726 68.868 -0.057 0.000 1.043 423 T HN 0.743 nan 8.240 nan 0.000 0.461 424 E N 1.566 121.788 120.200 0.038 0.000 2.191 424 E HA 0.661 5.081 4.350 0.117 0.000 0.278 424 E C 0.983 177.599 176.600 0.026 0.000 0.972 424 E CA -0.276 56.139 56.400 0.025 0.000 0.804 424 E CB 0.676 30.393 29.700 0.028 0.000 1.110 424 E HN 1.492 nan 8.360 nan 0.000 0.394 425 G N 1.249 110.057 108.800 0.013 0.000 2.614 425 G HA2 0.039 4.069 3.960 0.117 0.000 0.303 425 G HA3 0.039 4.069 3.960 0.117 0.000 0.303 425 G C 1.168 176.093 174.900 0.042 0.000 1.270 425 G CA 0.538 45.648 45.100 0.017 0.000 0.988 425 G HN 1.873 nan 8.290 nan 0.000 0.551 426 G N -0.481 108.343 108.800 0.039 0.000 2.287 426 G HA2 0.304 4.334 3.960 0.117 0.000 0.235 426 G HA3 0.304 4.334 3.960 0.117 0.000 0.235 426 G C 0.286 175.272 174.900 0.142 0.000 1.258 426 G CA 0.768 45.905 45.100 0.060 0.000 0.884 426 G HN 0.796 nan 8.290 nan 0.000 0.518 427 W N 2.309 123.540 121.300 -0.116 0.000 2.492 427 W HA 0.559 5.289 4.660 0.117 0.000 0.373 427 W C -0.491 175.921 176.519 -0.180 0.000 1.323 427 W CA -1.441 55.823 57.345 -0.135 0.000 1.406 427 W CB 0.943 30.368 29.460 -0.058 0.000 1.398 427 W HN 0.293 nan 8.180 nan 0.000 0.671 428 F N 2.983 122.225 119.950 -1.180 0.000 2.608 428 F HA -0.032 4.565 4.527 0.117 0.000 0.380 428 F C 0.428 175.975 175.800 -0.420 0.000 1.083 428 F CA 1.145 58.622 58.000 -0.873 0.000 1.266 428 F CB 0.215 38.530 39.000 -1.142 0.000 1.076 428 F HN 0.054 nan 8.300 nan 0.000 0.574 429 E N 1.572 121.732 120.200 -0.066 0.000 2.288 429 E HA 0.190 4.610 4.350 0.117 0.000 0.268 429 E C -0.849 175.736 176.600 -0.026 0.000 0.885 429 E CA -1.098 55.289 56.400 -0.021 0.000 0.767 429 E CB 1.490 31.177 29.700 -0.020 0.000 1.220 429 E HN 0.492 nan 8.360 nan 0.000 0.427 430 E N 0.288 120.466 120.200 -0.036 0.000 2.765 430 E HA -0.045 4.376 4.350 0.117 0.000 0.256 430 E C 0.663 177.239 176.600 -0.040 0.000 0.935 430 E CA 1.522 57.884 56.400 -0.064 0.000 0.954 430 E CB 0.148 29.812 29.700 -0.060 0.000 0.908 430 E HN 0.799 nan 8.360 nan 0.000 0.500 431 G N 3.420 112.194 108.800 -0.043 0.000 2.238 431 G HA2 -0.286 3.744 3.960 0.117 0.000 0.217 431 G HA3 -0.286 3.744 3.960 0.117 0.000 0.217 431 G C 0.333 175.250 174.900 0.027 0.000 0.996 431 G CA -0.047 45.048 45.100 -0.008 0.000 0.632 431 G HN 0.503 nan 8.290 nan 0.000 0.503 432 M N 1.681 121.297 119.600 0.028 0.000 2.239 432 M HA 0.309 4.860 4.480 0.117 0.000 0.348 432 M C 0.369 176.739 176.300 0.117 0.000 1.239 432 M CA 0.362 55.698 55.300 0.060 0.000 1.114 432 M CB 0.591 33.217 32.600 0.044 0.000 1.641 432 M HN -0.035 nan 8.290 nan 0.000 0.453 433 K N 4.973 125.471 120.400 0.163 0.000 2.110 433 K HA 0.798 5.188 4.320 0.117 0.000 0.263 433 K C -0.654 176.061 176.600 0.193 0.000 0.975 433 K CA -0.496 55.954 56.287 0.271 0.000 0.895 433 K CB 1.585 34.378 32.500 0.487 0.000 1.060 433 K HN 0.718 nan 8.250 nan 0.000 0.448 434 L N -2.299 119.084 121.223 0.266 0.000 2.828 434 L HA 0.535 4.946 4.340 0.117 0.000 0.264 434 L C -0.991 176.046 176.870 0.278 0.000 1.106 434 L CA -1.181 53.755 54.840 0.162 0.000 0.955 434 L CB 1.539 43.776 42.059 0.297 0.000 1.558 434 L HN 0.373 nan 8.230 nan 0.000 0.386 435 E N 0.227 120.548 120.200 0.202 0.000 2.191 435 E HA 0.788 5.209 4.350 0.117 0.000 0.274 435 E C -1.046 175.687 176.600 0.222 0.000 0.948 435 E CA -0.891 55.676 56.400 0.278 0.000 0.802 435 E CB 2.218 32.107 29.700 0.315 0.000 1.137 435 E HN 0.795 nan 8.360 nan 0.000 0.397 436 A N 2.954 125.895 122.820 0.202 0.000 2.520 436 A HA 0.477 4.867 4.320 0.117 0.000 0.298 436 A C -0.792 176.892 177.584 0.167 0.000 1.051 436 A CA -0.727 51.373 52.037 0.106 0.000 0.690 436 A CB 0.772 19.868 19.000 0.161 0.000 1.281 436 A HN 0.611 nan 8.150 nan 0.000 0.402 437 I N 1.829 122.481 120.570 0.137 0.000 2.618 437 I HA 0.036 4.277 4.170 0.117 0.000 0.284 437 I C 0.073 176.311 176.117 0.202 0.000 1.146 437 I CA 0.056 61.469 61.300 0.189 0.000 1.425 437 I CB 0.602 38.723 38.000 0.200 0.000 1.383 437 I HN 0.623 nan 8.210 nan 0.000 0.562 438 D N 10.034 130.519 120.400 0.142 0.000 2.346 438 D HA 0.070 4.781 4.640 0.117 0.000 0.260 438 D C -1.333 174.960 176.300 -0.011 0.000 1.252 438 D CA -2.159 51.883 54.000 0.070 0.000 0.895 438 D CB 1.124 41.960 40.800 0.060 0.000 1.097 438 D HN 0.244 nan 8.370 nan 0.000 0.489 439 P HA -0.133 nan 4.420 nan 0.000 0.219 439 P C 1.384 178.564 177.300 -0.201 0.000 1.146 439 P CA 0.856 63.713 63.100 -0.404 0.000 0.808 439 P CB 0.339 31.255 31.700 -1.307 0.000 0.779 440 L N -1.990 119.162 121.223 -0.119 0.000 2.509 440 L HA 0.171 4.582 4.340 0.117 0.000 0.222 440 L C 0.983 177.852 176.870 -0.002 0.000 1.123 440 L CA 0.356 55.173 54.840 -0.039 0.000 0.856 440 L CB -0.359 41.689 42.059 -0.019 0.000 0.985 440 L HN -0.050 nan 8.230 nan 0.000 0.456 441 N N 0.030 118.737 118.700 0.013 0.000 2.640 441 N HA 0.212 5.023 4.740 0.117 0.000 0.262 441 N C 0.236 175.798 175.510 0.087 0.000 1.174 441 N CA -0.143 52.932 53.050 0.041 0.000 0.791 441 N CB 1.170 39.678 38.487 0.036 0.000 1.279 441 N HN 0.005 nan 8.380 nan 0.000 0.535 442 L N 0.587 121.868 121.223 0.097 0.000 2.551 442 L HA 0.156 4.566 4.340 0.117 0.000 0.228 442 L C 2.068 179.077 176.870 0.231 0.000 1.153 442 L CA 0.824 55.758 54.840 0.158 0.000 0.851 442 L CB 0.139 42.276 42.059 0.131 0.000 0.959 442 L HN 0.463 nan 8.230 nan 0.000 0.451 443 G N -0.526 108.374 108.800 0.165 0.000 2.813 443 G HA2 -0.043 3.987 3.960 0.117 0.000 0.209 443 G HA3 -0.043 3.987 3.960 0.117 0.000 0.209 443 G C 0.352 175.454 174.900 0.335 0.000 1.150 443 G CA -0.161 45.032 45.100 0.155 0.000 0.785 443 G HN 0.392 nan 8.290 nan 0.000 0.535 444 N N -0.166 118.712 118.700 0.297 0.000 2.342 444 N HA 0.534 5.344 4.740 0.117 0.000 0.293 444 N C -1.129 174.495 175.510 0.190 0.000 1.026 444 N CA -0.604 52.581 53.050 0.226 0.000 0.857 444 N CB 2.270 40.825 38.487 0.113 0.000 1.256 444 N HN -0.085 nan 8.380 nan 0.000 0.484 445 I N 2.129 122.758 120.570 0.098 0.000 2.362 445 I HA 0.396 4.637 4.170 0.117 0.000 0.289 445 I C -0.458 175.679 176.117 0.035 0.000 0.994 445 I CA -0.600 60.723 61.300 0.039 0.000 1.158 445 I CB 0.921 38.843 38.000 -0.131 0.000 1.315 445 I HN 0.443 nan 8.210 nan 0.000 0.451 446 C N 5.138 124.475 119.300 0.062 0.000 2.667 446 C HA 0.469 5.000 4.460 0.117 0.000 0.323 446 C C 0.348 175.349 174.990 0.019 0.000 1.214 446 C CA -0.669 58.349 59.018 -0.001 0.000 1.721 446 C CB 2.251 30.001 27.740 0.018 0.000 2.275 446 C HN 0.457 nan 8.230 nan 0.000 0.491 447 V N 2.765 122.602 119.914 -0.129 0.000 2.479 447 V HA 0.492 4.682 4.120 0.117 0.000 0.281 447 V C 0.627 176.748 176.094 0.044 0.000 1.031 447 V CA 0.556 62.787 62.300 -0.116 0.000 1.038 447 V CB 0.312 31.737 31.823 -0.663 0.000 0.981 447 V HN 1.059 nan 8.190 nan 0.000 0.478 448 A N 4.595 127.537 122.820 0.204 0.000 2.485 448 A HA 0.952 5.343 4.320 0.117 0.000 0.292 448 A C -0.315 177.392 177.584 0.205 0.000 1.147 448 A CA -0.631 51.512 52.037 0.177 0.000 0.750 448 A CB 2.149 21.250 19.000 0.170 0.000 1.331 448 A HN 0.632 nan 8.150 nan 0.000 0.419 449 T N 0.423 115.049 114.554 0.121 0.000 2.916 449 T HA 0.459 4.880 4.350 0.117 0.000 0.298 449 T C -0.756 173.925 174.700 -0.032 0.000 1.031 449 T CA -0.390 61.755 62.100 0.075 0.000 0.993 449 T CB 1.459 70.359 68.868 0.055 0.000 1.045 449 T HN 0.574 nan 8.240 nan 0.000 0.454 450 V N 2.519 122.408 119.914 -0.042 0.000 2.425 450 V HA 0.033 4.223 4.120 0.117 0.000 0.276 450 V C 1.097 177.045 176.094 -0.243 0.000 1.017 450 V CA 0.036 62.251 62.300 -0.141 0.000 1.062 450 V CB 0.168 31.931 31.823 -0.099 0.000 0.997 450 V HN 1.153 nan 8.190 nan 0.000 0.476 451 c N 4.114 122.442 118.600 -0.453 0.000 2.611 451 c HA 0.290 4.930 4.570 0.117 0.000 0.282 451 c C 0.970 174.602 174.090 -0.763 0.000 1.321 451 c CA 0.226 56.071 56.329 -0.806 0.000 1.747 451 c CB -0.559 40.997 42.510 -1.591 0.000 2.124 451 c HN 0.914 nan 8.230 nan 0.000 0.531 452 K N -0.396 119.703 120.400 -0.502 0.000 2.589 452 K HA 0.396 4.786 4.320 0.117 0.000 0.265 452 K C -1.916 174.601 176.600 -0.138 0.000 0.935 452 K CA -0.331 55.805 56.287 -0.251 0.000 0.850 452 K CB 1.392 33.796 32.500 -0.161 0.000 1.372 452 K HN -0.159 nan 8.250 nan 0.000 0.420 453 V N 5.660 125.539 119.914 -0.057 0.000 2.318 453 V HA 0.314 4.504 4.120 0.117 0.000 0.271 453 V C 0.469 176.583 176.094 0.033 0.000 1.030 453 V CA -0.706 61.599 62.300 0.007 0.000 0.844 453 V CB 0.677 32.545 31.823 0.074 0.000 1.015 453 V HN 0.655 nan 8.190 nan 0.000 0.460 454 L N 4.365 125.615 121.223 0.045 0.000 2.505 454 L HA 0.460 4.870 4.340 0.117 0.000 0.226 454 L C 0.275 177.174 176.870 0.048 0.000 1.211 454 L CA -0.592 54.263 54.840 0.026 0.000 0.828 454 L CB 0.461 42.532 42.059 0.021 0.000 1.331 454 L HN 0.383 nan 8.230 nan 0.000 0.513 455 L N -0.084 121.137 121.223 -0.004 0.000 2.466 455 L HA 0.142 4.552 4.340 0.117 0.000 0.257 455 L C 0.147 177.082 176.870 0.109 0.000 1.189 455 L CA -0.117 54.725 54.840 0.002 0.000 0.813 455 L CB 0.229 42.249 42.059 -0.065 0.000 1.118 455 L HN 0.609 nan 8.230 nan 0.000 0.471 456 D N 0.890 121.320 120.400 0.050 0.000 3.041 456 D HA -0.167 4.544 4.640 0.117 0.000 0.220 456 D C 0.899 177.218 176.300 0.031 0.000 1.157 456 D CA 1.393 55.441 54.000 0.080 0.000 0.876 456 D CB -1.326 39.618 40.800 0.240 0.000 1.107 456 D HN 1.050 nan 8.370 nan 0.000 0.422 457 G N -1.711 107.070 108.800 -0.031 0.000 2.159 457 G HA2 -0.375 3.656 3.960 0.117 0.000 0.256 457 G HA3 -0.375 3.656 3.960 0.117 0.000 0.256 457 G C 0.191 174.919 174.900 -0.286 0.000 0.977 457 G CA 0.287 45.312 45.100 -0.125 0.000 0.652 457 G HN 0.472 nan 8.290 nan 0.000 0.531 458 Y N -0.343 120.014 120.300 0.095 0.000 2.301 458 Y HA 0.657 5.277 4.550 0.117 0.000 0.328 458 Y C 1.067 176.955 175.900 -0.020 0.000 1.242 458 Y CA -0.404 57.747 58.100 0.086 0.000 1.323 458 Y CB 0.883 39.437 38.460 0.157 0.000 1.266 458 Y HN 0.119 nan 8.280 nan 0.000 0.527 459 L N 4.024 125.311 121.223 0.107 0.000 2.410 459 L HA 0.401 4.811 4.340 0.117 0.000 0.270 459 L C -0.997 175.862 176.870 -0.019 0.000 0.983 459 L CA -1.019 53.786 54.840 -0.059 0.000 0.822 459 L CB 1.520 43.405 42.059 -0.290 0.000 1.285 459 L HN 0.466 nan 8.230 nan 0.000 0.409 460 M N 4.524 124.082 119.600 -0.069 0.000 2.143 460 M HA 0.395 4.946 4.480 0.117 0.000 0.348 460 M C -0.481 175.696 176.300 -0.205 0.000 1.375 460 M CA 0.052 55.300 55.300 -0.087 0.000 1.124 460 M CB 0.396 32.970 32.600 -0.043 0.000 1.669 460 M HN 0.384 nan 8.290 nan 0.000 0.469 461 I N 3.912 124.443 120.570 -0.065 0.000 2.404 461 I HA 0.390 4.631 4.170 0.117 0.000 0.293 461 I C -0.348 175.783 176.117 0.023 0.000 0.992 461 I CA -0.465 60.813 61.300 -0.037 0.000 1.149 461 I CB 1.655 39.729 38.000 0.124 0.000 1.315 461 I HN 0.762 nan 8.210 nan 0.000 0.446 462 c N 4.602 123.175 118.600 -0.044 0.000 2.382 462 c HA 0.712 5.352 4.570 0.117 0.000 0.327 462 c C 0.159 174.321 174.090 0.121 0.000 1.250 462 c CA -1.084 55.309 56.329 0.106 0.000 1.707 462 c CB 0.431 42.994 42.510 0.087 0.000 2.272 462 c HN 0.461 nan 8.230 nan 0.000 0.506 463 V N 3.992 123.992 119.914 0.143 0.000 2.572 463 V HA 0.210 4.400 4.120 0.117 0.000 0.291 463 V C 0.368 176.522 176.094 0.099 0.000 1.039 463 V CA 0.668 63.030 62.300 0.104 0.000 1.055 463 V CB 0.552 32.424 31.823 0.083 0.000 0.969 463 V HN 1.059 nan 8.190 nan 0.000 0.482 474 W N 0.055 121.376 121.300 0.036 0.000 2.137 474 W HA 0.673 5.403 4.660 0.117 0.000 0.344 474 W C 0.227 176.806 176.519 0.101 0.000 1.286 474 W CA -0.882 56.493 57.345 0.050 0.000 1.240 474 W CB 0.105 29.560 29.460 -0.008 0.000 1.141 474 W HN 0.427 nan 8.180 nan 0.000 0.579 475 F N 2.305 122.350 119.950 0.158 0.000 2.532 475 F HA 0.407 5.004 4.527 0.117 0.000 0.321 475 F C -0.469 175.316 175.800 -0.026 0.000 1.089 475 F CA -1.681 56.322 58.000 0.004 0.000 0.926 475 F CB 1.098 40.000 39.000 -0.164 0.000 1.168 475 F HN 0.285 nan 8.300 nan 0.000 0.459 476 C N 6.980 125.862 119.300 -0.696 0.000 2.394 476 C HA 0.500 5.030 4.460 0.117 0.000 0.362 476 C C -0.909 173.802 174.990 -0.465 0.000 1.268 476 C CA -0.266 58.535 59.018 -0.361 0.000 1.828 476 C CB -1.535 26.195 27.740 -0.016 0.000 2.442 476 C HN 0.748 nan 8.230 nan 0.000 0.549 477 Y N 4.828 125.156 120.300 0.046 0.000 2.376 477 Y HA 0.354 4.974 4.550 0.117 0.000 0.340 477 Y C 0.747 176.735 175.900 0.145 0.000 0.965 477 Y CA -0.774 57.401 58.100 0.124 0.000 1.078 477 Y CB 0.943 39.450 38.460 0.079 0.000 1.193 477 Y HN 0.705 nan 8.280 nan 0.000 0.452 478 H N 2.181 121.420 119.070 0.281 0.000 2.790 478 H HA 0.067 4.694 4.556 0.118 0.000 0.358 478 H C 0.785 176.029 175.328 -0.141 0.000 1.103 478 H CA 0.640 56.669 56.048 -0.031 0.000 1.426 478 H CB 1.640 31.300 29.762 -0.171 0.000 1.424 478 H HN 1.042 nan 8.280 nan 0.000 0.599 479 A N 3.235 125.621 122.820 -0.723 0.000 2.084 479 A HA -0.211 4.179 4.320 0.117 0.000 0.221 479 A C 2.231 179.613 177.584 -0.336 0.000 1.161 479 A CA 1.921 53.599 52.037 -0.598 0.000 0.653 479 A CB -0.581 18.207 19.000 -0.353 0.000 0.802 479 A HN 0.734 nan 8.150 nan 0.000 0.457 480 S N -0.910 114.694 115.700 -0.160 0.000 2.593 480 S HA 0.182 4.722 4.470 0.117 0.000 0.217 480 S C 0.851 175.304 174.600 -0.246 0.000 0.966 480 S CA 0.466 58.635 58.200 -0.053 0.000 0.914 480 S CB -0.589 62.707 63.200 0.160 0.000 0.776 480 S HN 0.493 nan 8.310 nan 0.000 0.523 481 S N 0.955 116.526 115.700 -0.214 0.000 2.560 481 S HA 0.128 4.668 4.470 0.117 0.000 0.284 481 S C 0.406 174.743 174.600 -0.438 0.000 1.327 481 S CA -0.214 57.819 58.200 -0.279 0.000 1.055 481 S CB 0.117 63.187 63.200 -0.217 0.000 0.868 481 S HN 0.611 nan 8.310 nan 0.000 0.506 482 H N 2.777 121.738 119.070 -0.182 0.000 2.524 482 H HA 0.375 5.001 4.556 0.117 0.000 0.280 482 H C 1.310 176.380 175.328 -0.431 0.000 1.018 482 H CA 0.480 56.396 56.048 -0.219 0.000 1.165 482 H CB 0.315 30.046 29.762 -0.052 0.000 1.411 482 H HN 0.624 nan 8.280 nan 0.000 0.569 483 A N 0.905 123.401 122.820 -0.540 0.000 2.430 483 A HA 0.234 4.624 4.320 0.117 0.000 0.243 483 A C 0.607 177.470 177.584 -1.202 0.000 1.254 483 A CA -0.287 51.300 52.037 -0.750 0.000 0.914 483 A CB -0.262 18.409 19.000 -0.549 0.000 0.998 483 A HN 0.418 nan 8.150 nan 0.000 0.515 484 I N -4.030 115.815 120.570 -1.207 0.000 2.646 484 I HA 0.891 5.131 4.170 0.117 0.000 0.299 484 I C -1.291 174.220 176.117 -1.010 0.000 1.036 484 I CA -1.061 59.705 61.300 -0.891 0.000 1.074 484 I CB 1.808 39.574 38.000 -0.391 0.000 1.258 484 I HN -0.035 nan 8.210 nan 0.000 0.430 485 F N 3.022 122.848 119.950 -0.206 0.000 2.599 485 F HA 0.669 5.266 4.527 0.117 0.000 0.311 485 F C -2.572 172.704 175.800 -0.873 0.000 1.076 485 F CA -2.523 55.104 58.000 -0.621 0.000 0.937 485 F CB 1.655 40.164 39.000 -0.820 0.000 1.282 485 F HN 0.251 nan 8.300 nan 0.000 0.460 486 P HA 0.198 nan 4.420 nan 0.000 0.272 486 P C -0.720 176.304 177.300 -0.460 0.000 1.223 486 P CA -0.378 62.146 63.100 -0.960 0.000 0.784 486 P CB 0.501 31.759 31.700 -0.737 0.000 0.923 487 A N 2.159 124.635 122.820 -0.574 0.000 2.565 487 A HA 0.307 4.697 4.320 0.117 0.000 0.237 487 A C 1.193 178.387 177.584 -0.649 0.000 1.053 487 A CA 1.470 52.914 52.037 -0.989 0.000 0.755 487 A CB -1.262 16.732 19.000 -1.677 0.000 0.980 487 A HN 0.977 nan 8.150 nan 0.000 0.506 488 T N -0.881 113.397 114.554 -0.461 0.000 5.979 488 T HA -0.318 4.102 4.350 0.117 0.000 0.273 488 T C 0.770 175.447 174.700 -0.038 0.000 2.195 488 T CA 1.714 63.748 62.100 -0.110 0.000 3.693 488 T CB -2.722 66.069 68.868 -0.128 0.000 0.944 488 T HN 1.626 nan 8.240 nan 0.000 1.117 489 F N 1.815 121.657 119.950 -0.180 0.000 2.065 489 F HA -0.077 4.520 4.527 0.117 0.000 0.298 489 F C 2.742 178.422 175.800 -0.199 0.000 1.112 489 F CA 2.212 60.094 58.000 -0.196 0.000 1.212 489 F CB -0.875 37.975 39.000 -0.249 0.000 0.975 489 F HN 0.544 nan 8.300 nan 0.000 0.476 490 C N 1.078 120.265 119.300 -0.187 0.000 2.436 490 C HA -0.231 4.299 4.460 0.117 0.000 0.277 490 C C 2.922 177.774 174.990 -0.231 0.000 1.241 490 C CA 1.459 60.306 59.018 -0.285 0.000 1.721 490 C CB -1.487 26.199 27.740 -0.089 0.000 2.043 490 C HN 0.714 nan 8.230 nan 0.000 0.472 491 Q N 1.226 120.979 119.800 -0.077 0.000 2.084 491 Q HA -0.204 4.206 4.340 0.117 0.000 0.202 491 Q C 2.117 178.054 176.000 -0.105 0.000 0.978 491 Q CA 2.120 57.895 55.803 -0.046 0.000 0.844 491 Q CB -0.319 28.448 28.738 0.049 0.000 0.898 491 Q HN 0.512 nan 8.270 nan 0.000 0.426 492 K N 0.822 121.136 120.400 -0.143 0.000 2.152 492 K HA -0.041 4.349 4.320 0.117 0.000 0.206 492 K C 1.345 177.811 176.600 -0.222 0.000 1.048 492 K CA 1.444 57.637 56.287 -0.158 0.000 0.933 492 K CB -0.391 32.023 32.500 -0.144 0.000 0.721 492 K HN 0.550 nan 8.250 nan 0.000 0.447 493 N N 0.089 118.565 118.700 -0.374 0.000 2.187 493 N HA 0.035 4.845 4.740 0.117 0.000 0.212 493 N C -0.924 174.408 175.510 -0.296 0.000 1.152 493 N CA 0.205 53.008 53.050 -0.410 0.000 0.872 493 N CB 0.850 38.890 38.487 -0.746 0.000 1.025 493 N HN 0.232 nan 8.380 nan 0.000 0.514 494 D N 0.957 121.230 120.400 -0.212 0.000 2.746 494 D HA -0.159 4.551 4.640 0.117 0.000 0.236 494 D C -0.305 175.935 176.300 -0.100 0.000 1.129 494 D CA 0.740 54.667 54.000 -0.122 0.000 0.691 494 D CB -1.396 39.351 40.800 -0.088 0.000 1.077 494 D HN 0.391 nan 8.370 nan 0.000 0.432 495 I N 0.688 121.169 120.570 -0.148 0.000 2.493 495 I HA 0.143 4.383 4.170 0.117 0.000 0.298 495 I C 0.935 177.028 176.117 -0.041 0.000 0.998 495 I CA -0.928 60.317 61.300 -0.091 0.000 1.137 495 I CB 1.553 39.374 38.000 -0.298 0.000 1.310 495 I HN -0.062 nan 8.210 nan 0.000 0.445 496 E N 6.432 126.658 120.200 0.043 0.000 2.299 496 E HA 0.205 4.626 4.350 0.117 0.000 0.272 496 E C -1.078 175.529 176.600 0.011 0.000 1.043 496 E CA -0.560 55.861 56.400 0.035 0.000 0.895 496 E CB 1.118 30.854 29.700 0.060 0.000 1.011 496 E HN 0.386 nan 8.360 nan 0.000 0.432 497 L N 4.400 125.613 121.223 -0.017 0.000 2.305 497 L HA 0.267 4.678 4.340 0.117 0.000 0.281 497 L C -0.504 176.305 176.870 -0.103 0.000 1.085 497 L CA 0.069 54.877 54.840 -0.053 0.000 0.813 497 L CB 1.532 43.567 42.059 -0.039 0.000 1.157 497 L HN 0.636 nan 8.230 nan 0.000 0.436 498 T N 7.668 122.158 114.554 -0.106 0.000 2.737 498 T HA 0.354 4.774 4.350 0.117 0.000 0.296 498 T C -2.365 172.151 174.700 -0.307 0.000 0.922 498 T CA -0.733 61.284 62.100 -0.138 0.000 1.079 498 T CB 0.488 69.320 68.868 -0.061 0.000 0.892 498 T HN 0.518 nan 8.240 nan 0.000 0.514 499 P HA 0.414 nan 4.420 nan 0.000 0.280 499 P C -2.844 174.190 177.300 -0.443 0.000 1.272 499 P CA -2.241 60.425 63.100 -0.724 0.000 0.819 499 P CB -0.216 31.108 31.700 -0.626 0.000 1.122 500 P HA 0.083 nan 4.420 nan 0.000 0.268 500 P C 0.036 177.366 177.300 0.051 0.000 1.205 500 P CA 0.208 63.217 63.100 -0.153 0.000 0.771 500 P CB 0.083 31.739 31.700 -0.074 0.000 0.858 501 K N 1.874 122.305 120.400 0.052 0.000 2.524 501 K HA 0.141 4.531 4.320 0.117 0.000 0.279 501 K C 1.356 178.015 176.600 0.099 0.000 0.993 501 K CA 1.360 57.685 56.287 0.062 0.000 1.030 501 K CB -0.636 31.888 32.500 0.040 0.000 0.891 501 K HN 0.896 nan 8.250 nan 0.000 0.488 502 G N 1.824 110.658 108.800 0.056 0.000 2.149 502 G HA2 -0.267 3.764 3.960 0.117 0.000 0.235 502 G HA3 -0.267 3.764 3.960 0.117 0.000 0.235 502 G C -0.571 174.277 174.900 -0.086 0.000 1.018 502 G CA 0.017 45.111 45.100 -0.011 0.000 0.728 502 G HN 0.509 nan 8.290 nan 0.000 0.508 508 F N 4.854 124.802 119.950 -0.003 0.000 2.412 508 F HA 0.684 5.281 4.527 0.117 0.000 0.348 508 F C 0.172 175.890 175.800 -0.138 0.000 1.102 508 F CA -0.469 57.466 58.000 -0.109 0.000 1.196 508 F CB 0.679 39.478 39.000 -0.335 0.000 1.144 508 F HN 0.512 nan 8.300 nan 0.000 0.541 509 N N 5.554 123.632 118.700 -1.037 0.000 2.430 509 N HA 0.049 4.859 4.740 0.117 0.000 0.290 509 N C -0.117 174.854 175.510 -0.897 0.000 1.063 509 N CA -0.512 52.141 53.050 -0.663 0.000 0.883 509 N CB 0.816 39.147 38.487 -0.260 0.000 1.465 509 N HN 0.890 nan 8.380 nan 0.000 0.493 510 W N 1.790 122.751 121.300 -0.565 0.000 2.355 510 W HA -0.155 4.575 4.660 0.117 0.000 0.309 510 W C 2.312 178.761 176.519 -0.117 0.000 1.206 510 W CA 1.030 58.203 57.345 -0.287 0.000 1.284 510 W CB 0.100 29.535 29.460 -0.041 0.000 1.145 510 W HN 0.552 nan 8.180 nan 0.000 0.502 511 E N -0.035 120.255 120.200 0.150 0.000 2.086 511 E HA -0.256 4.164 4.350 0.117 0.000 0.200 511 E C 1.509 178.144 176.600 0.058 0.000 1.012 511 E CA 1.691 58.146 56.400 0.092 0.000 0.812 511 E CB -0.954 28.773 29.700 0.044 0.000 0.743 511 E HN 0.397 nan 8.360 nan 0.000 0.453 512 N N -0.966 117.737 118.700 0.004 0.000 2.270 512 N HA -0.069 4.741 4.740 0.117 0.000 0.181 512 N C 1.642 177.177 175.510 0.042 0.000 1.016 512 N CA 1.062 54.116 53.050 0.007 0.000 0.870 512 N CB -0.304 38.174 38.487 -0.015 0.000 0.979 512 N HN 0.393 nan 8.380 nan 0.000 0.431 513 Y N 1.891 122.100 120.300 -0.153 0.000 2.220 513 Y HA 0.035 4.656 4.550 0.117 0.000 0.291 513 Y C 2.213 178.137 175.900 0.040 0.000 1.129 513 Y CA 0.995 59.029 58.100 -0.109 0.000 1.161 513 Y CB -0.377 37.873 38.460 -0.349 0.000 0.997 513 Y HN -0.088 nan 8.280 nan 0.000 0.522 514 L N 0.104 121.423 121.223 0.159 0.000 2.083 514 L HA -0.200 4.210 4.340 0.117 0.000 0.209 514 L C 2.804 179.678 176.870 0.007 0.000 1.083 514 L CA 1.713 56.618 54.840 0.108 0.000 0.752 514 L CB -1.228 40.949 42.059 0.197 0.000 0.899 514 L HN 0.416 nan 8.230 nan 0.000 0.433 515 E N 0.939 121.148 120.200 0.015 0.000 2.028 515 E HA -0.250 4.171 4.350 0.117 0.000 0.191 515 E C 2.452 179.033 176.600 -0.032 0.000 0.988 515 E CA 1.956 58.354 56.400 -0.004 0.000 0.799 515 E CB -0.914 28.792 29.700 0.011 0.000 0.755 515 E HN 0.519 nan 8.360 nan 0.000 0.447 516 K N 0.717 121.093 120.400 -0.040 0.000 2.103 516 K HA -0.128 4.262 4.320 0.117 0.000 0.207 516 K C 2.417 178.956 176.600 -0.102 0.000 1.048 516 K CA 2.371 58.632 56.287 -0.043 0.000 0.930 516 K CB -1.396 31.116 32.500 0.020 0.000 0.716 516 K HN 0.773 nan 8.250 nan 0.000 0.444 517 T N -3.291 111.135 114.554 -0.213 0.000 3.107 517 T HA 0.156 4.577 4.350 0.117 0.000 0.249 517 T C 0.704 175.341 174.700 -0.105 0.000 1.096 517 T CA 0.579 62.550 62.100 -0.215 0.000 1.012 517 T CB -0.276 68.329 68.868 -0.437 0.000 0.977 517 T HN 0.268 nan 8.240 nan 0.000 0.527 518 K N 0.840 121.199 120.400 -0.067 0.000 3.311 518 K HA -0.126 4.265 4.320 0.117 0.000 0.270 518 K C -0.023 176.566 176.600 -0.018 0.000 0.927 518 K CA 0.739 57.008 56.287 -0.030 0.000 0.706 518 K CB -2.551 29.938 32.500 -0.019 0.000 1.418 518 K HN 0.799 nan 8.250 nan 0.000 0.459 519 S N -0.388 115.306 115.700 -0.011 0.000 2.638 519 S HA 0.851 5.391 4.470 0.117 0.000 0.302 519 S C 0.092 174.719 174.600 0.046 0.000 1.096 519 S CA -0.432 57.780 58.200 0.021 0.000 0.953 519 S CB 1.939 65.163 63.200 0.040 0.000 1.107 519 S HN 0.686 nan 8.310 nan 0.000 0.503 520 K N 0.187 120.615 120.400 0.047 0.000 2.207 520 K HA 0.882 5.272 4.320 0.117 0.000 0.255 520 K C -0.236 176.395 176.600 0.052 0.000 0.941 520 K CA -0.651 55.658 56.287 0.037 0.000 0.825 520 K CB 1.011 33.515 32.500 0.006 0.000 1.119 520 K HN 1.006 nan 8.250 nan 0.000 0.430 521 A N 0.910 123.743 122.820 0.021 0.000 2.388 521 A HA 0.636 5.026 4.320 0.117 0.000 0.257 521 A C 0.723 178.292 177.584 -0.026 0.000 1.095 521 A CA 0.139 52.157 52.037 -0.031 0.000 0.791 521 A CB -0.070 18.831 19.000 -0.165 0.000 1.029 521 A HN 1.851 nan 8.150 nan 0.000 0.489 522 A N 3.978 126.812 122.820 0.024 0.000 2.492 522 A HA 0.515 4.905 4.320 0.117 0.000 0.254 522 A C -2.256 175.341 177.584 0.022 0.000 1.091 522 A CA -1.035 51.000 52.037 -0.003 0.000 0.768 522 A CB -0.702 18.377 19.000 0.131 0.000 1.028 522 A HN 0.622 nan 8.150 nan 0.000 0.498 523 P HA 0.044 nan 4.420 nan 0.000 0.262 523 P C 0.799 178.147 177.300 0.080 0.000 1.182 523 P CA 0.286 63.352 63.100 -0.056 0.000 0.761 523 P CB 0.649 32.274 31.700 -0.125 0.000 0.795 524 S N 3.408 119.147 115.700 0.064 0.000 2.419 524 S HA -0.226 4.314 4.470 0.117 0.000 0.235 524 S C 1.558 176.268 174.600 0.183 0.000 1.019 524 S CA 1.220 59.486 58.200 0.111 0.000 0.982 524 S CB -0.589 62.593 63.200 -0.030 0.000 0.789 524 S HN 0.611 nan 8.310 nan 0.000 0.490 525 R N 1.308 121.847 120.500 0.065 0.000 2.285 525 R HA 0.092 4.502 4.340 0.117 0.000 0.213 525 R C 1.572 177.881 176.300 0.015 0.000 1.068 525 R CA 0.870 56.992 56.100 0.036 0.000 1.004 525 R CB -0.583 29.717 30.300 -0.000 0.000 0.873 525 R HN 0.362 nan 8.270 nan 0.000 0.467 526 L N -0.052 121.127 121.223 -0.074 0.000 2.446 526 L HA 0.234 4.644 4.340 0.117 0.000 0.219 526 L C 0.148 176.875 176.870 -0.239 0.000 1.116 526 L CA -0.116 54.523 54.840 -0.335 0.000 0.844 526 L CB -0.007 41.380 42.059 -1.119 0.000 0.970 526 L HN 0.017 nan 8.230 nan 0.000 0.457 527 F N -0.064 119.866 119.950 -0.032 0.000 2.375 527 F HA 0.113 4.710 4.527 0.117 0.000 0.333 527 F C 1.168 176.975 175.800 0.013 0.000 1.104 527 F CA -0.469 57.538 58.000 0.012 0.000 1.149 527 F CB 0.241 39.227 39.000 -0.022 0.000 1.190 527 F HN -0.106 nan 8.300 nan 0.000 0.533 528 N N 3.230 122.020 118.700 0.149 0.000 3.303 528 N HA 0.072 4.882 4.740 0.117 0.000 0.304 528 N C -0.615 175.017 175.510 0.204 0.000 1.302 528 N CA -0.341 52.773 53.050 0.107 0.000 1.213 528 N CB 0.054 38.508 38.487 -0.055 0.000 1.481 528 N HN 0.372 nan 8.380 nan 0.000 0.546 529 M N 2.919 122.636 119.600 0.195 0.000 3.213 529 M HA 0.084 4.634 4.480 0.117 0.000 0.275 529 M C -0.366 176.012 176.300 0.129 0.000 1.424 529 M CA -0.147 55.255 55.300 0.168 0.000 1.561 529 M CB -0.765 31.904 32.600 0.115 0.000 1.109 529 M HN 0.440 nan 8.290 nan 0.000 0.552 530 D N 0.117 120.610 120.400 0.155 0.000 2.592 530 D HA 0.368 5.078 4.640 0.117 0.000 0.259 530 D C -0.732 175.605 176.300 0.061 0.000 1.144 530 D CA -0.787 53.271 54.000 0.096 0.000 1.080 530 D CB 1.525 42.394 40.800 0.115 0.000 1.225 530 D HN 0.322 nan 8.370 nan 0.000 0.619 531 C N 1.277 120.607 119.300 0.049 0.000 3.123 531 C HA 0.459 4.990 4.460 0.117 0.000 0.284 531 C C -2.403 172.614 174.990 0.045 0.000 1.076 531 C CA -0.826 58.223 59.018 0.053 0.000 1.416 531 C CB -0.679 27.077 27.740 0.026 0.000 1.841 531 C HN 0.504 nan 8.230 nan 0.000 0.501 532 P HA 0.192 nan 4.420 nan 0.000 0.272 532 P C -0.393 176.898 177.300 -0.015 0.000 1.240 532 P CA -0.124 63.011 63.100 0.059 0.000 0.791 532 P CB 0.629 32.394 31.700 0.107 0.000 0.978 533 N N 0.281 118.967 118.700 -0.023 0.000 2.868 533 N HA 0.006 4.816 4.740 0.117 0.000 0.252 533 N C 0.875 176.342 175.510 -0.071 0.000 1.130 533 N CA -0.102 52.892 53.050 -0.095 0.000 1.026 533 N CB -0.622 37.840 38.487 -0.041 0.000 1.335 533 N HN 0.403 nan 8.380 nan 0.000 0.516 534 H N 0.476 119.571 119.070 0.042 0.000 2.470 534 H HA 0.230 4.856 4.556 0.117 0.000 0.289 534 H C 1.375 176.630 175.328 -0.122 0.000 1.033 534 H CA 0.731 56.793 56.048 0.022 0.000 1.331 534 H CB -0.202 29.659 29.762 0.164 0.000 1.414 534 H HN 0.342 nan 8.280 nan 0.000 0.545 535 G N -0.446 108.334 108.800 -0.033 0.000 2.143 535 G HA2 -0.295 3.735 3.960 0.117 0.000 0.248 535 G HA3 -0.295 3.735 3.960 0.117 0.000 0.248 535 G C -0.271 174.612 174.900 -0.028 0.000 0.991 535 G CA 0.184 45.251 45.100 -0.056 0.000 0.689 535 G HN 0.366 nan 8.290 nan 0.000 0.522 536 F N 0.868 121.009 119.950 0.318 0.000 2.399 536 F HA 0.582 5.181 4.527 0.119 0.000 0.342 536 F C 0.872 176.742 175.800 0.115 0.000 1.106 536 F CA -0.131 57.934 58.000 0.108 0.000 1.196 536 F CB 1.424 40.395 39.000 -0.048 0.000 1.163 536 F HN -0.007 nan 8.300 nan 0.000 0.547 537 K N 1.175 121.714 120.400 0.231 0.000 2.435 537 K HA 0.559 4.950 4.320 0.117 0.000 0.251 537 K C -1.000 175.668 176.600 0.114 0.000 0.954 537 K CA -1.069 55.303 56.287 0.142 0.000 0.820 537 K CB 2.403 34.956 32.500 0.087 0.000 1.292 537 K HN 0.379 nan 8.250 nan 0.000 0.436 538 V N 1.772 121.730 119.914 0.074 0.000 2.617 538 V HA 0.315 4.505 4.120 0.117 0.000 0.304 538 V C 1.669 177.787 176.094 0.039 0.000 1.040 538 V CA 2.092 64.416 62.300 0.040 0.000 1.149 538 V CB 0.353 32.189 31.823 0.021 0.000 0.914 538 V HN 1.235 nan 8.190 nan 0.000 0.487 539 G N 3.954 112.766 108.800 0.019 0.000 2.232 539 G HA2 -0.218 3.813 3.960 0.117 0.000 0.226 539 G HA3 -0.218 3.813 3.960 0.117 0.000 0.226 539 G C 0.188 175.091 174.900 0.006 0.000 0.996 539 G CA 0.016 45.124 45.100 0.013 0.000 0.626 539 G HN 0.534 nan 8.290 nan 0.000 0.509 540 M N 1.541 121.168 119.600 0.045 0.000 2.245 540 M HA 0.327 4.877 4.480 0.117 0.000 0.344 540 M C 0.437 176.767 176.300 0.050 0.000 1.170 540 M CA 0.256 55.596 55.300 0.066 0.000 1.135 540 M CB 0.609 33.280 32.600 0.119 0.000 1.574 540 M HN -0.059 nan 8.290 nan 0.000 0.452 541 K N 3.712 124.143 120.400 0.052 0.000 2.118 541 K HA 0.767 5.158 4.320 0.117 0.000 0.267 541 K C -0.805 175.832 176.600 0.062 0.000 0.991 541 K CA -0.497 55.846 56.287 0.094 0.000 0.916 541 K CB 1.342 33.970 32.500 0.214 0.000 1.041 541 K HN 0.553 nan 8.250 nan 0.000 0.455 542 L N -1.984 119.310 121.223 0.117 0.000 2.933 542 L HA 0.505 4.915 4.340 0.117 0.000 0.271 542 L C -0.981 175.994 176.870 0.174 0.000 1.071 542 L CA -0.910 53.967 54.840 0.061 0.000 0.938 542 L CB 0.995 43.160 42.059 0.177 0.000 1.534 542 L HN 0.425 nan 8.230 nan 0.000 0.396 543 E N 0.378 120.645 120.200 0.112 0.000 2.133 543 E HA 0.746 5.166 4.350 0.117 0.000 0.274 543 E C -1.032 175.627 176.600 0.099 0.000 0.930 543 E CA -0.820 55.693 56.400 0.188 0.000 0.770 543 E CB 1.924 31.774 29.700 0.250 0.000 1.104 543 E HN 0.829 nan 8.360 nan 0.000 0.403 544 A N 2.872 125.748 122.820 0.093 0.000 2.343 544 A HA 0.432 4.822 4.320 0.117 0.000 0.316 544 A C -0.179 177.504 177.584 0.165 0.000 1.104 544 A CA -0.744 51.330 52.037 0.063 0.000 0.768 544 A CB 1.037 19.986 19.000 -0.086 0.000 1.213 544 A HN 0.438 nan 8.150 nan 0.000 0.456 545 V N 2.495 122.461 119.914 0.087 0.000 2.557 545 V HA -0.022 4.169 4.120 0.117 0.000 0.301 545 V C 0.508 176.655 176.094 0.089 0.000 1.026 545 V CA 0.271 62.593 62.300 0.035 0.000 1.137 545 V CB 0.429 32.242 31.823 -0.016 0.000 0.917 545 V HN 0.905 nan 8.190 nan 0.000 0.484 546 D N 4.519 124.864 120.400 -0.092 0.000 2.359 546 D HA 0.138 4.848 4.640 0.117 0.000 0.250 546 D C 0.877 177.077 176.300 -0.167 0.000 1.264 546 D CA 0.033 53.850 54.000 -0.304 0.000 0.911 546 D CB 0.682 41.117 40.800 -0.608 0.000 1.056 546 D HN 0.461 nan 8.370 nan 0.000 0.499 547 L N 3.277 124.463 121.223 -0.061 0.000 2.362 547 L HA -0.117 4.293 4.340 0.117 0.000 0.219 547 L C 2.792 179.657 176.870 -0.009 0.000 1.134 547 L CA 1.265 56.094 54.840 -0.018 0.000 0.807 547 L CB -0.516 41.567 42.059 0.040 0.000 0.927 547 L HN 0.550 nan 8.230 nan 0.000 0.447 548 M N -1.002 118.565 119.600 -0.054 0.000 2.476 548 M HA 0.019 4.569 4.480 0.117 0.000 0.262 548 M C 1.075 177.346 176.300 -0.048 0.000 1.079 548 M CA 1.554 56.833 55.300 -0.034 0.000 1.104 548 M CB -0.620 31.947 32.600 -0.055 0.000 1.409 548 M HN 0.278 nan 8.290 nan 0.000 0.467 549 E N 0.071 120.206 120.200 -0.109 0.000 3.191 549 E HA 0.204 4.624 4.350 0.117 0.000 0.303 549 E C -2.348 174.171 176.600 -0.135 0.000 1.197 549 E CA -1.304 55.032 56.400 -0.106 0.000 0.901 549 E CB 1.305 30.912 29.700 -0.155 0.000 1.446 549 E HN 0.279 nan 8.360 nan 0.000 0.385 550 P HA -0.169 nan 4.420 nan 0.000 0.234 550 P C 1.099 178.286 177.300 -0.187 0.000 1.167 550 P CA 0.477 63.486 63.100 -0.152 0.000 0.763 550 P CB -0.099 31.464 31.700 -0.228 0.000 0.835 551 R N 0.041 120.412 120.500 -0.214 0.000 2.189 551 R HA 0.012 4.422 4.340 0.117 0.000 0.223 551 R C 0.680 176.789 176.300 -0.319 0.000 1.092 551 R CA 0.531 56.303 56.100 -0.547 0.000 0.989 551 R CB -0.790 29.305 30.300 -0.341 0.000 0.876 551 R HN 0.170 nan 8.270 nan 0.000 0.457 552 L N 2.209 123.304 121.223 -0.214 0.000 2.276 552 L HA 0.401 4.811 4.340 0.117 0.000 0.286 552 L C -0.267 176.531 176.870 -0.120 0.000 1.061 552 L CA -0.616 54.128 54.840 -0.160 0.000 0.807 552 L CB 1.573 43.499 42.059 -0.222 0.000 1.177 552 L HN 0.107 nan 8.230 nan 0.000 0.429 553 I N 2.759 123.316 120.570 -0.021 0.000 2.406 553 I HA 0.404 4.645 4.170 0.117 0.000 0.290 553 I C -0.595 175.539 176.117 0.029 0.000 0.999 553 I CA -0.349 60.950 61.300 -0.001 0.000 1.124 553 I CB 1.743 39.708 38.000 -0.059 0.000 1.289 553 I HN 0.612 nan 8.210 nan 0.000 0.441 554 C N 4.871 124.210 119.300 0.065 0.000 2.707 554 C HA 0.479 5.010 4.460 0.117 0.000 0.313 554 C C 0.278 175.302 174.990 0.056 0.000 1.209 554 C CA -0.883 58.159 59.018 0.041 0.000 1.635 554 C CB 1.759 29.567 27.740 0.113 0.000 2.206 554 C HN 0.432 nan 8.230 nan 0.000 0.485 555 V N 2.508 122.337 119.914 -0.141 0.000 2.540 555 V HA 0.441 4.631 4.120 0.117 0.000 0.297 555 V C 0.661 176.739 176.094 -0.026 0.000 1.024 555 V CA 0.927 63.118 62.300 -0.182 0.000 1.105 555 V CB 0.116 31.450 31.823 -0.815 0.000 0.938 555 V HN 1.143 nan 8.190 nan 0.000 0.482 556 A N 4.612 127.460 122.820 0.046 0.000 2.564 556 A HA 0.940 5.330 4.320 0.117 0.000 0.288 556 A C -0.438 177.120 177.584 -0.043 0.000 1.164 556 A CA -0.635 51.328 52.037 -0.123 0.000 0.712 556 A CB 2.226 21.008 19.000 -0.363 0.000 1.303 556 A HN 0.627 nan 8.150 nan 0.000 0.418 557 T N 0.342 114.826 114.554 -0.117 0.000 2.916 557 T HA 0.476 4.897 4.350 0.117 0.000 0.298 557 T C -0.820 173.827 174.700 -0.087 0.000 1.031 557 T CA -0.410 61.657 62.100 -0.055 0.000 0.993 557 T CB 1.509 70.366 68.868 -0.018 0.000 1.045 557 T HN 0.661 nan 8.240 nan 0.000 0.454 558 V N 3.949 123.832 119.914 -0.052 0.000 2.421 558 V HA 0.137 4.328 4.120 0.117 0.000 0.271 558 V C 1.460 177.512 176.094 -0.071 0.000 1.031 558 V CA 0.341 62.597 62.300 -0.073 0.000 1.032 558 V CB 0.530 32.352 31.823 -0.002 0.000 1.009 558 V HN 0.857 nan 8.190 nan 0.000 0.477 559 K N 4.646 124.976 120.400 -0.116 0.000 2.244 559 K HA 0.198 4.589 4.320 0.117 0.000 0.200 559 K C 0.667 177.205 176.600 -0.102 0.000 1.052 559 K CA 0.372 56.587 56.287 -0.119 0.000 0.980 559 K CB 0.415 32.817 32.500 -0.164 0.000 0.838 559 K HN 0.487 nan 8.250 nan 0.000 0.481 560 R N 0.674 121.108 120.500 -0.110 0.000 2.673 560 R HA 0.378 4.789 4.340 0.117 0.000 0.281 560 R C -1.531 174.779 176.300 0.017 0.000 0.991 560 R CA -0.752 55.330 56.100 -0.030 0.000 0.896 560 R CB 2.319 32.624 30.300 0.007 0.000 1.201 560 R HN -0.115 nan 8.270 nan 0.000 0.457 561 V N 2.317 122.261 119.914 0.050 0.000 2.487 561 V HA 0.457 4.648 4.120 0.117 0.000 0.298 561 V C -0.375 175.749 176.094 0.050 0.000 1.028 561 V CA -0.767 61.581 62.300 0.080 0.000 0.860 561 V CB 2.199 34.102 31.823 0.133 0.000 0.991 561 V HN 0.456 nan 8.190 nan 0.000 0.427 562 V N 5.253 125.202 119.914 0.059 0.000 2.380 562 V HA 0.430 4.620 4.120 0.117 0.000 0.268 562 V C 0.316 176.410 176.094 -0.000 0.000 1.008 562 V CA -0.296 61.944 62.300 -0.100 0.000 0.823 562 V CB -0.274 31.510 31.823 -0.065 0.000 1.053 562 V HN 1.130 nan 8.190 nan 0.000 0.446 563 H N 1.454 120.617 119.070 0.154 0.000 1.452 563 H HA -0.308 4.318 4.556 0.117 0.000 0.090 563 H C 1.893 177.395 175.328 0.289 0.000 0.620 563 H CA 2.006 58.165 56.048 0.184 0.000 1.901 563 H CB -0.607 29.253 29.762 0.165 0.000 2.257 563 H HN 0.456 nan 8.280 nan 0.000 0.961 564 R N 0.694 121.412 120.500 0.362 0.000 2.200 564 R HA 0.108 4.518 4.340 0.117 0.000 0.208 564 R C 0.079 176.415 176.300 0.059 0.000 1.033 564 R CA 0.290 56.505 56.100 0.191 0.000 1.000 564 R CB -0.016 30.317 30.300 0.055 0.000 0.906 564 R HN 0.070 nan 8.270 nan 0.000 0.462 565 L N 1.883 123.202 121.223 0.159 0.000 2.290 565 L HA 0.273 4.684 4.340 0.117 0.000 0.284 565 L C -0.681 176.285 176.870 0.161 0.000 1.078 565 L CA 0.135 55.082 54.840 0.177 0.000 0.815 565 L CB 0.875 43.071 42.059 0.228 0.000 1.162 565 L HN -0.080 nan 8.230 nan 0.000 0.435 566 L N 3.617 124.884 121.223 0.074 0.000 2.325 566 L HA 0.495 4.906 4.340 0.117 0.000 0.278 566 L C 0.189 177.073 176.870 0.024 0.000 1.023 566 L CA -0.520 54.297 54.840 -0.038 0.000 0.811 566 L CB 1.719 43.573 42.059 -0.343 0.000 1.249 566 L HN 0.566 nan 8.230 nan 0.000 0.431 567 S N 3.413 118.990 115.700 -0.204 0.000 2.422 567 S HA 0.517 5.057 4.470 0.117 0.000 0.308 567 S C -0.308 174.063 174.600 -0.382 0.000 1.097 567 S CA -0.691 57.159 58.200 -0.584 0.000 1.099 567 S CB 0.208 62.774 63.200 -1.057 0.000 0.976 567 S HN 0.318 nan 8.310 nan 0.000 0.471 568 I N 5.186 125.538 120.570 -0.363 0.000 2.315 568 I HA 0.264 4.504 4.170 0.117 0.000 0.291 568 I C 0.287 176.177 176.117 -0.379 0.000 1.006 568 I CA -0.470 60.608 61.300 -0.370 0.000 1.265 568 I CB 0.644 38.390 38.000 -0.423 0.000 1.387 568 I HN 0.738 nan 8.210 nan 0.000 0.475 569 H N 6.508 125.333 119.070 -0.409 0.000 2.467 569 H HA 0.450 5.076 4.556 0.117 0.000 0.326 569 H C -1.187 173.901 175.328 -0.399 0.000 1.094 569 H CA -0.355 55.515 56.048 -0.296 0.000 1.253 569 H CB 0.809 30.485 29.762 -0.144 0.000 1.439 569 H HN 0.275 nan 8.280 nan 0.000 0.479 570 F N 3.481 123.131 119.950 -0.500 0.000 2.413 570 F HA 0.141 4.739 4.527 0.117 0.000 0.359 570 F C 0.228 175.852 175.800 -0.294 0.000 1.122 570 F CA -0.775 57.056 58.000 -0.282 0.000 1.160 570 F CB 0.208 39.101 39.000 -0.179 0.000 1.146 570 F HN 0.577 nan 8.300 nan 0.000 0.514 571 D N 2.293 122.689 120.400 -0.007 0.000 2.531 571 D HA 0.310 5.021 4.640 0.117 0.000 0.239 571 D C 1.232 177.537 176.300 0.010 0.000 1.144 571 D CA 1.475 55.505 54.000 0.050 0.000 0.869 571 D CB 0.600 41.440 40.800 0.067 0.000 1.160 571 D HN 0.836 nan 8.370 nan 0.000 0.484 572 G N 0.984 109.787 108.800 0.004 0.000 2.199 572 G HA2 -0.272 3.758 3.960 0.117 0.000 0.254 572 G HA3 -0.272 3.758 3.960 0.117 0.000 0.254 572 G C -0.125 174.568 174.900 -0.345 0.000 0.982 572 G CA -0.298 44.687 45.100 -0.192 0.000 0.632 572 G HN 0.460 nan 8.290 nan 0.000 0.529 573 W N 0.800 122.099 121.300 -0.001 0.000 2.509 573 W HA 0.559 5.289 4.660 0.117 0.000 0.351 573 W C 0.666 177.309 176.519 0.206 0.000 1.107 573 W CA 0.087 57.464 57.345 0.053 0.000 1.264 573 W CB 0.554 29.993 29.460 -0.036 0.000 1.312 573 W HN 0.400 nan 8.180 nan 0.000 0.608 574 D N -0.287 120.487 120.400 0.623 0.000 2.382 574 D HA 0.181 4.891 4.640 0.117 0.000 0.240 574 D C 1.018 177.552 176.300 0.389 0.000 1.146 574 D CA 0.210 54.453 54.000 0.405 0.000 0.897 574 D CB 0.715 41.678 40.800 0.273 0.000 1.197 574 D HN 0.507 nan 8.370 nan 0.000 0.432 575 S N -0.741 115.125 115.700 0.277 0.000 2.500 575 S HA -0.081 4.459 4.470 0.117 0.000 0.239 575 S C 2.012 176.655 174.600 0.072 0.000 0.989 575 S CA 1.168 59.502 58.200 0.222 0.000 0.951 575 S CB -0.254 63.007 63.200 0.102 0.000 0.759 575 S HN 0.833 nan 8.310 nan 0.000 0.523 576 E N 0.197 120.363 120.200 -0.057 0.000 2.333 576 E HA -0.149 4.272 4.350 0.117 0.000 0.198 576 E C 1.019 177.440 176.600 -0.298 0.000 1.007 576 E CA 0.806 57.073 56.400 -0.223 0.000 0.845 576 E CB -1.287 28.200 29.700 -0.355 0.000 0.766 576 E HN 0.882 nan 8.360 nan 0.000 0.507 577 Y N 1.036 121.376 120.300 0.068 0.000 2.482 577 Y HA 0.280 4.901 4.550 0.117 0.000 0.270 577 Y C 0.544 176.523 175.900 0.131 0.000 1.152 577 Y CA -0.759 57.353 58.100 0.019 0.000 1.292 577 Y CB -0.169 38.227 38.460 -0.107 0.000 1.070 577 Y HN 0.072 nan 8.280 nan 0.000 0.528 578 D N 1.502 122.029 120.400 0.210 0.000 2.506 578 D HA 0.001 4.711 4.640 0.117 0.000 0.234 578 D C -0.196 176.098 176.300 -0.009 0.000 1.143 578 D CA 0.723 54.769 54.000 0.077 0.000 0.871 578 D CB 0.469 41.236 40.800 -0.056 0.000 1.190 578 D HN 0.292 nan 8.370 nan 0.000 0.459 579 Q N 0.765 120.516 119.800 -0.082 0.000 2.340 579 Q HA 0.353 4.763 4.340 0.117 0.000 0.268 579 Q C -0.869 175.039 176.000 -0.153 0.000 1.031 579 Q CA -0.753 55.025 55.803 -0.042 0.000 0.804 579 Q CB 1.708 30.496 28.738 0.083 0.000 1.286 579 Q HN 0.443 nan 8.270 nan 0.000 0.448 580 W N 3.421 124.744 121.300 0.038 0.000 2.335 580 W HA 0.449 5.179 4.660 0.117 0.000 0.306 580 W C -0.166 176.368 176.519 0.025 0.000 1.216 580 W CA -0.496 56.868 57.345 0.031 0.000 1.237 580 W CB 0.964 30.472 29.460 0.080 0.000 1.243 580 W HN 0.345 nan 8.180 nan 0.000 0.493 581 V N 0.566 120.614 119.914 0.223 0.000 3.007 581 V HA 0.460 4.650 4.120 0.117 0.000 0.311 581 V C -0.596 175.526 176.094 0.047 0.000 1.120 581 V CA -1.212 61.146 62.300 0.095 0.000 0.980 581 V CB 1.671 33.478 31.823 -0.027 0.000 1.033 581 V HN 0.432 nan 8.190 nan 0.000 0.429 582 D N 1.670 122.087 120.400 0.028 0.000 2.382 582 D HA 0.167 4.877 4.640 0.117 0.000 0.240 582 D C 1.322 177.515 176.300 -0.178 0.000 1.146 582 D CA 0.540 54.524 54.000 -0.027 0.000 0.897 582 D CB 1.483 42.303 40.800 0.033 0.000 1.197 582 D HN 0.992 nan 8.370 nan 0.000 0.432 583 C N 1.338 120.487 119.300 -0.252 0.000 2.432 583 C HA 0.029 4.560 4.460 0.117 0.000 0.280 583 C C 1.609 176.488 174.990 -0.185 0.000 1.353 583 C CA 0.179 58.943 59.018 -0.424 0.000 1.766 583 C CB -0.986 26.445 27.740 -0.514 0.000 1.924 583 C HN 0.665 nan 8.230 nan 0.000 0.509 584 E N 1.672 121.820 120.200 -0.087 0.000 2.437 584 E HA 0.090 4.510 4.350 0.117 0.000 0.189 584 E C 0.724 177.287 176.600 -0.061 0.000 1.054 584 E CA -0.201 56.194 56.400 -0.008 0.000 0.874 584 E CB 0.162 29.895 29.700 0.055 0.000 1.011 584 E HN 0.625 nan 8.360 nan 0.000 0.474 585 S N 2.277 117.894 115.700 -0.138 0.000 2.563 585 S HA 0.003 4.544 4.470 0.117 0.000 0.294 585 S C -1.649 172.643 174.600 -0.514 0.000 1.279 585 S CA -1.094 56.979 58.200 -0.211 0.000 1.069 585 S CB 0.646 63.733 63.200 -0.189 0.000 0.828 585 S HN 0.003 nan 8.310 nan 0.000 0.497 586 P HA 0.221 nan 4.420 nan 0.000 0.255 586 P C -0.320 176.323 177.300 -1.096 0.000 1.357 586 P CA 0.178 62.440 63.100 -1.398 0.000 0.839 586 P CB 0.024 31.167 31.700 -0.928 0.000 1.356 587 D N 0.127 120.108 120.400 -0.697 0.000 2.440 587 D HA 0.192 4.902 4.640 0.117 0.000 0.216 587 D C 0.852 176.816 176.300 -0.559 0.000 1.150 587 D CA 0.101 53.813 54.000 -0.480 0.000 0.832 587 D CB 0.865 41.545 40.800 -0.199 0.000 0.992 587 D HN 0.350 nan 8.370 nan 0.000 0.502 588 I N -2.971 117.127 120.570 -0.787 0.000 2.828 588 I HA 0.613 4.854 4.170 0.117 0.000 0.302 588 I C -1.416 174.148 176.117 -0.923 0.000 1.101 588 I CA -1.010 59.968 61.300 -0.536 0.000 1.031 588 I CB 2.076 40.005 38.000 -0.118 0.000 1.231 588 I HN -0.343 nan 8.210 nan 0.000 0.427 589 Y N 1.855 121.879 120.300 -0.459 0.000 2.588 589 Y HA 0.577 5.197 4.550 0.116 0.000 0.343 589 Y C -2.681 172.513 175.900 -1.176 0.000 1.065 589 Y CA -2.372 55.124 58.100 -1.007 0.000 1.038 589 Y CB 1.933 39.812 38.460 -0.968 0.000 1.297 589 Y HN 0.408 nan 8.280 nan 0.000 0.467 590 P HA 0.063 nan 4.420 nan 0.000 0.272 590 P C -0.324 176.753 177.300 -0.372 0.000 1.223 590 P CA -0.133 62.471 63.100 -0.827 0.000 0.784 590 P CB 0.780 31.923 31.700 -0.928 0.000 0.923 591 V N 2.162 121.794 119.914 -0.470 0.000 2.726 591 V HA 0.088 4.278 4.120 0.117 0.000 0.304 591 V C 1.887 177.784 176.094 -0.329 0.000 1.115 591 V CA 2.358 64.198 62.300 -0.767 0.000 1.264 591 V CB -0.836 30.290 31.823 -1.162 0.000 0.867 591 V HN 1.090 nan 8.190 nan 0.000 0.498 592 G N 3.974 112.699 108.800 -0.124 0.000 2.199 592 G HA2 -0.351 3.680 3.960 0.117 0.000 0.254 592 G HA3 -0.351 3.680 3.960 0.117 0.000 0.254 592 G C 0.568 175.653 174.900 0.309 0.000 0.982 592 G CA 0.752 45.956 45.100 0.173 0.000 0.632 592 G HN 0.953 nan 8.290 nan 0.000 0.529 593 W N 0.618 122.030 121.300 0.187 0.000 2.355 593 W HA -0.058 4.672 4.660 0.118 0.000 0.309 593 W C 2.577 179.091 176.519 -0.009 0.000 1.206 593 W CA 2.629 60.047 57.345 0.120 0.000 1.284 593 W CB -0.590 28.892 29.460 0.037 0.000 1.145 593 W HN 0.333 nan 8.180 nan 0.000 0.502 594 C N 0.079 119.522 119.300 0.238 0.000 2.429 594 C HA -0.198 4.333 4.460 0.117 0.000 0.277 594 C C 2.638 177.602 174.990 -0.043 0.000 1.262 594 C CA 1.679 60.743 59.018 0.078 0.000 1.733 594 C CB -1.402 26.508 27.740 0.283 0.000 2.010 594 C HN 0.539 nan 8.230 nan 0.000 0.483 595 E N 0.454 120.681 120.200 0.045 0.000 2.106 595 E HA -0.197 4.223 4.350 0.117 0.000 0.192 595 E C 2.123 178.665 176.600 -0.096 0.000 0.984 595 E CA 0.813 57.222 56.400 0.014 0.000 0.806 595 E CB -0.230 29.531 29.700 0.101 0.000 0.750 595 E HN 0.669 nan 8.360 nan 0.000 0.458 596 L N 0.877 121.981 121.223 -0.197 0.000 2.017 596 L HA -0.147 4.263 4.340 0.117 0.000 0.208 596 L C 2.568 179.225 176.870 -0.356 0.000 1.073 596 L CA 2.185 56.833 54.840 -0.321 0.000 0.745 596 L CB -0.346 41.362 42.059 -0.584 0.000 0.894 596 L HN 0.322 nan 8.230 nan 0.000 0.432 597 T N -4.307 109.930 114.554 -0.527 0.000 3.081 597 T HA 0.245 4.666 4.350 0.117 0.000 0.255 597 T C 1.392 175.926 174.700 -0.278 0.000 1.113 597 T CA 0.395 62.196 62.100 -0.499 0.000 1.082 597 T CB 0.320 68.639 68.868 -0.915 0.000 0.939 597 T HN 0.596 nan 8.240 nan 0.000 0.506 598 G N 0.252 108.927 108.800 -0.209 0.000 2.157 598 G HA2 -0.261 3.769 3.960 0.117 0.000 0.239 598 G HA3 -0.261 3.769 3.960 0.117 0.000 0.239 598 G C -0.153 174.687 174.900 -0.101 0.000 0.982 598 G CA 0.006 45.036 45.100 -0.116 0.000 0.650 598 G HN 0.682 nan 8.290 nan 0.000 0.527 599 Y N 1.333 121.493 120.300 -0.232 0.000 2.326 599 Y HA 0.519 5.139 4.550 0.116 0.000 0.333 599 Y C 0.984 176.818 175.900 -0.110 0.000 1.240 599 Y CA 0.147 58.138 58.100 -0.181 0.000 1.365 599 Y CB 0.659 38.997 38.460 -0.204 0.000 1.289 599 Y HN 0.312 nan 8.280 nan 0.000 0.548 600 Q N 3.732 123.322 119.800 -0.349 0.000 2.243 600 Q HA 0.321 4.731 4.340 0.117 0.000 0.252 600 Q C -1.500 174.527 176.000 0.046 0.000 0.909 600 Q CA -0.875 54.845 55.803 -0.139 0.000 0.922 600 Q CB 1.500 30.100 28.738 -0.230 0.000 1.215 600 Q HN 0.492 nan 8.270 nan 0.000 0.427 601 L N 3.081 124.339 121.223 0.058 0.000 2.289 601 L HA 0.196 4.606 4.340 0.117 0.000 0.285 601 L C -0.743 176.084 176.870 -0.071 0.000 1.049 601 L CA -0.175 54.696 54.840 0.052 0.000 0.804 601 L CB 1.346 43.456 42.059 0.084 0.000 1.195 601 L HN 0.478 nan 8.230 nan 0.000 0.428 602 Q N 6.762 126.500 119.800 -0.104 0.000 2.288 602 Q HA 0.340 4.750 4.340 0.117 0.000 0.258 602 Q C -2.236 173.566 176.000 -0.329 0.000 0.957 602 Q CA -1.764 53.945 55.803 -0.156 0.000 0.919 602 Q CB 0.705 29.379 28.738 -0.107 0.000 1.185 602 Q HN 0.481 nan 8.270 nan 0.000 0.408 603 P HA 0.170 nan 4.420 nan 0.000 0.272 603 P C -2.482 174.503 177.300 -0.524 0.000 1.240 603 P CA -1.548 61.159 63.100 -0.655 0.000 0.791 603 P CB -0.114 31.417 31.700 -0.281 0.000 0.978 604 P HA 0.180 nan 4.420 nan 0.000 0.219 604 P C -1.814 175.321 177.300 -0.275 0.000 1.847 604 P CA -0.642 62.215 63.100 -0.406 0.000 1.059 604 P CB 0.391 31.793 31.700 -0.496 0.000 1.900 605 V N 0.000 119.737 119.914 -0.296 0.000 2.409 605 V HA 0.000 4.190 4.120 0.117 0.000 0.244 605 V CA 0.000 62.077 62.300 -0.373 0.000 1.235 605 V CB 0.000 31.683 31.823 -0.233 0.000 1.184 605 V HN 0.000 nan 8.190 nan 0.000 0.556