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 3kb3_1_B DATA FIRST_RESID 186 DATA SEQUENCE CIPLWGTVSI QGNRSEMEDA FAVSPHFLKL PIKMLXXXXX XXXXXXXXLT DATA SEQUENCE GHFFGVYDGH GGHKVADYCR DRLHFALAEE IERXXXXXXX XXXXXXRQVQ DATA SEQUENCE WDKVFTSCFL TVDGEIEGKI GRAVVXSSDK VLEAVASETV GSTAVVALVC DATA SEQUENCE SSHIVVSNCG DSRAVLFRGK EAMPLSVDHK PDREDEYARI ENAGGKVIQW DATA SEQUENCE QGARVFGVLA MSRSIGDRYL KPYVIPEPEV TFMPRSREDE CLILASDGLW DATA SEQUENCE DVMNNQEVCE IARRRILMWH KKNGAPPLAE RGKGIDPACQ AAADYLSMLA DATA SEQUENCE LQKGSKDNIS IIVIDLKAQR K 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 186 C HA 0.000 nan 4.460 nan 0.000 0.325 186 C C 0.000 175.166 174.990 0.293 0.000 1.270 186 C CA 0.000 59.203 59.018 0.308 0.000 1.963 186 C CB 0.000 27.842 27.740 0.170 0.000 2.134 187 I N 4.237 124.889 120.570 0.135 0.000 2.330 187 I HA 0.551 4.718 4.170 -0.005 0.000 0.286 187 I C -2.350 173.732 176.117 -0.058 0.000 1.025 187 I CA -1.957 59.391 61.300 0.079 0.000 1.197 187 I CB 1.792 39.846 38.000 0.089 0.000 1.358 187 I HN 0.413 nan 8.210 nan 0.000 0.467 188 P HA 0.282 nan 4.420 nan 0.000 0.287 188 P C -1.367 176.043 177.300 0.183 0.000 1.294 188 P CA -0.170 62.822 63.100 -0.181 0.000 0.776 188 P CB 0.931 32.336 31.700 -0.491 0.000 0.889 189 L N 5.560 126.891 121.223 0.179 0.000 2.319 189 L HA 0.644 4.980 4.340 -0.005 0.000 0.281 189 L C -0.098 176.865 176.870 0.156 0.000 1.005 189 L CA -0.504 54.389 54.840 0.088 0.000 0.828 189 L CB 1.264 43.319 42.059 -0.007 0.000 1.227 189 L HN 0.479 nan 8.230 nan 0.000 0.415 190 W N 2.354 123.629 121.300 -0.041 0.000 3.137 190 W HA 0.842 5.499 4.660 -0.005 0.000 0.324 190 W C -0.929 175.545 176.519 -0.075 0.000 1.253 190 W CA -1.522 55.789 57.345 -0.055 0.000 1.183 190 W CB 1.532 31.068 29.460 0.127 0.000 1.424 190 W HN 0.534 nan 8.180 nan 0.000 0.566 191 G N 0.883 109.676 108.800 -0.011 0.000 2.659 191 G HA2 0.693 4.650 3.960 -0.005 0.000 0.296 191 G HA3 0.693 4.650 3.960 -0.005 0.000 0.296 191 G C -1.428 173.463 174.900 -0.015 0.000 1.369 191 G CA -0.784 44.231 45.100 -0.141 0.000 0.937 191 G HN 0.810 nan 8.290 nan 0.000 0.485 192 T N -1.900 112.603 114.554 -0.084 0.000 2.952 192 T HA 0.730 5.077 4.350 -0.005 0.000 0.305 192 T C -0.578 173.967 174.700 -0.260 0.000 1.064 192 T CA -0.514 61.455 62.100 -0.218 0.000 1.008 192 T CB 1.361 69.972 68.868 -0.430 0.000 1.078 192 T HN 1.683 nan 8.240 nan 0.000 0.459 193 V N -0.856 118.890 119.914 -0.279 0.000 2.876 193 V HA 0.986 5.103 4.120 -0.005 0.000 0.312 193 V C -0.358 175.611 176.094 -0.207 0.000 1.085 193 V CA -0.750 61.433 62.300 -0.196 0.000 0.945 193 V CB 1.656 33.400 31.823 -0.133 0.000 1.017 193 V HN 1.271 nan 8.190 nan 0.000 0.428 194 S N 4.618 120.264 115.700 -0.091 0.000 2.545 194 S HA 0.673 5.140 4.470 -0.005 0.000 0.259 194 S C -0.979 173.654 174.600 0.055 0.000 1.092 194 S CA -0.533 57.673 58.200 0.011 0.000 1.054 194 S CB 0.426 63.723 63.200 0.161 0.000 1.146 194 S HN 1.499 nan 8.310 nan 0.000 0.447 195 I N 2.037 122.622 120.570 0.025 0.000 2.828 195 I HA 0.537 4.704 4.170 -0.005 0.000 0.302 195 I C 0.965 177.096 176.117 0.024 0.000 1.101 195 I CA -1.039 60.274 61.300 0.022 0.000 1.031 195 I CB 1.950 39.947 38.000 -0.004 0.000 1.231 195 I HN 0.601 nan 8.210 nan 0.000 0.427 196 Q N 3.233 123.048 119.800 0.025 0.000 2.119 196 Q HA 0.157 4.494 4.340 -0.005 0.000 0.201 196 Q C 1.201 177.211 176.000 0.017 0.000 0.972 196 Q CA 1.825 57.644 55.803 0.026 0.000 0.847 196 Q CB -0.118 28.633 28.738 0.022 0.000 0.903 196 Q HN 1.131 nan 8.270 nan 0.000 0.433 197 G N 0.019 108.822 108.800 0.005 0.000 2.569 197 G HA2 -0.432 3.525 3.960 -0.005 0.000 0.259 197 G HA3 -0.432 3.525 3.960 -0.005 0.000 0.259 197 G C 0.077 174.979 174.900 0.004 0.000 1.263 197 G CA 0.243 45.342 45.100 -0.002 0.000 0.928 197 G HN 0.564 nan 8.290 nan 0.000 0.572 198 N N 0.460 119.162 118.700 0.003 0.000 2.381 198 N HA -0.016 4.721 4.740 -0.005 0.000 0.182 198 N C 1.197 176.717 175.510 0.016 0.000 1.025 198 N CA 0.333 53.387 53.050 0.008 0.000 0.888 198 N CB -0.040 38.450 38.487 0.006 0.000 0.965 198 N HN 0.314 nan 8.380 nan 0.000 0.438 199 R N 1.071 121.584 120.500 0.022 0.000 2.758 199 R HA -0.038 4.298 4.340 -0.005 0.000 0.263 199 R C 1.428 177.745 176.300 0.030 0.000 1.010 199 R CA 0.226 56.345 56.100 0.031 0.000 1.114 199 R CB 0.234 30.559 30.300 0.041 0.000 0.985 199 R HN 0.285 nan 8.270 nan 0.000 0.439 200 S N 0.476 116.197 115.700 0.034 0.000 2.453 200 S HA -0.026 4.441 4.470 -0.005 0.000 0.231 200 S C 0.266 174.887 174.600 0.034 0.000 1.005 200 S CA 0.550 58.769 58.200 0.031 0.000 0.949 200 S CB 0.322 63.542 63.200 0.033 0.000 0.774 200 S HN 0.508 nan 8.310 nan 0.000 0.510 201 E N 0.667 120.893 120.200 0.044 0.000 2.266 201 E HA 0.423 4.770 4.350 -0.005 0.000 0.268 201 E C -1.357 175.272 176.600 0.048 0.000 0.879 201 E CA -0.808 55.620 56.400 0.046 0.000 0.762 201 E CB 1.580 31.324 29.700 0.073 0.000 1.199 201 E HN 0.237 nan 8.360 nan 0.000 0.422 202 M N 2.314 121.933 119.600 0.031 0.000 2.143 202 M HA 0.109 4.586 4.480 -0.005 0.000 0.348 202 M C 0.000 176.343 176.300 0.071 0.000 1.375 202 M CA 0.634 55.959 55.300 0.041 0.000 1.124 202 M CB -0.064 32.548 32.600 0.020 0.000 1.669 202 M HN 0.438 nan 8.290 nan 0.000 0.469 203 E N 1.423 121.686 120.200 0.105 0.000 2.676 203 E HA 0.151 4.498 4.350 -0.005 0.000 0.222 203 E C -0.757 175.928 176.600 0.143 0.000 0.968 203 E CA -0.230 56.257 56.400 0.144 0.000 1.090 203 E CB 0.585 30.371 29.700 0.143 0.000 1.066 203 E HN 0.630 nan 8.360 nan 0.000 0.496 204 D N 1.229 121.711 120.400 0.137 0.000 2.313 204 D HA 0.480 5.117 4.640 -0.005 0.000 0.247 204 D C -0.339 176.075 176.300 0.191 0.000 1.094 204 D CA 0.142 54.240 54.000 0.163 0.000 0.925 204 D CB 1.397 42.283 40.800 0.142 0.000 1.188 204 D HN 0.143 nan 8.370 nan 0.000 0.430 205 A N 0.875 123.844 122.820 0.249 0.000 2.566 205 A HA 0.799 5.116 4.320 -0.005 0.000 0.292 205 A C -1.474 176.331 177.584 0.370 0.000 1.112 205 A CA -0.803 51.388 52.037 0.257 0.000 0.707 205 A CB 1.146 20.270 19.000 0.207 0.000 1.302 205 A HN 0.496 nan 8.150 nan 0.000 0.409 206 F N -1.941 118.120 119.950 0.184 0.000 2.662 206 F HA 0.920 5.444 4.527 -0.005 0.000 0.312 206 F C -0.471 175.407 175.800 0.130 0.000 1.113 206 F CA -0.754 57.297 58.000 0.085 0.000 0.951 206 F CB 1.444 40.444 39.000 0.000 0.000 1.344 206 F HN 1.179 nan 8.300 nan 0.000 0.462 207 A N 1.568 124.495 122.820 0.178 0.000 2.455 207 A HA 0.742 5.059 4.320 -0.005 0.000 0.300 207 A C -2.117 175.483 177.584 0.027 0.000 1.040 207 A CA -0.698 51.328 52.037 -0.018 0.000 0.697 207 A CB 1.658 20.617 19.000 -0.069 0.000 1.265 207 A HN 1.740 nan 8.150 nan 0.000 0.407 208 V N 1.879 121.703 119.914 -0.150 0.000 2.577 208 V HA 0.825 4.942 4.120 -0.005 0.000 0.303 208 V C -0.630 175.133 176.094 -0.552 0.000 1.042 208 V CA 0.068 62.090 62.300 -0.464 0.000 0.872 208 V CB 1.942 33.311 31.823 -0.757 0.000 0.998 208 V HN 1.271 nan 8.190 nan 0.000 0.423 209 S N 8.918 124.266 115.700 -0.588 0.000 2.539 209 S HA 0.604 5.071 4.470 -0.005 0.000 0.235 209 S C -2.822 171.605 174.600 -0.289 0.000 1.326 209 S CA -1.125 56.820 58.200 -0.425 0.000 1.183 209 S CB 1.485 64.276 63.200 -0.682 0.000 1.073 209 S HN 0.785 nan 8.310 nan 0.000 0.480 210 P HA 0.295 nan 4.420 nan 0.000 0.278 210 P C -0.659 176.736 177.300 0.158 0.000 1.238 210 P CA 0.238 63.299 63.100 -0.066 0.000 0.794 210 P CB 0.181 31.873 31.700 -0.013 0.000 0.955 211 H N 0.408 119.646 119.070 0.280 0.000 2.756 211 H HA -0.186 4.367 4.556 -0.005 0.000 0.315 211 H C 0.366 175.761 175.328 0.111 0.000 1.210 211 H CA 0.343 56.457 56.048 0.109 0.000 1.150 211 H CB -1.987 27.860 29.762 0.141 0.000 1.463 211 H HN 0.459 nan 8.280 nan 0.000 0.427 212 F N 0.994 120.951 119.950 0.010 0.000 2.179 212 F HA 0.133 4.656 4.527 -0.005 0.000 0.292 212 F C 0.759 176.571 175.800 0.020 0.000 1.089 212 F CA 0.778 58.780 58.000 0.005 0.000 1.295 212 F CB 0.497 39.473 39.000 -0.040 0.000 1.041 212 F HN 0.125 nan 8.300 nan 0.000 0.487 213 L N -1.305 119.819 121.223 -0.166 0.000 2.415 213 L HA 0.482 4.819 4.340 -0.005 0.000 0.256 213 L C -0.887 175.941 176.870 -0.070 0.000 1.010 213 L CA -1.568 53.126 54.840 -0.242 0.000 0.826 213 L CB 1.282 43.199 42.059 -0.236 0.000 1.405 213 L HN -0.166 nan 8.230 nan 0.000 0.410 214 K N 1.548 121.913 120.400 -0.059 0.000 2.240 214 K HA 0.724 5.041 4.320 -0.005 0.000 0.271 214 K C -1.307 175.307 176.600 0.024 0.000 1.018 214 K CA -0.401 55.882 56.287 -0.005 0.000 0.874 214 K CB 0.781 33.276 32.500 -0.009 0.000 1.098 214 K HN 0.748 nan 8.250 nan 0.000 0.458 215 L N 6.366 127.634 121.223 0.075 0.000 2.312 215 L HA 0.422 4.759 4.340 -0.005 0.000 0.281 215 L C -1.946 174.975 176.870 0.086 0.000 1.070 215 L CA -2.407 52.506 54.840 0.122 0.000 0.805 215 L CB 1.045 43.252 42.059 0.247 0.000 1.174 215 L HN 0.553 nan 8.230 nan 0.000 0.434 216 P HA 0.041 nan 4.420 nan 0.000 0.267 216 P C 0.407 177.740 177.300 0.055 0.000 1.200 216 P CA 0.132 63.245 63.100 0.021 0.000 0.772 216 P CB 0.546 32.227 31.700 -0.033 0.000 0.855 217 I N 1.037 121.636 120.570 0.047 0.000 3.686 217 I HA -0.004 4.162 4.170 -0.005 0.000 0.308 217 I C 1.645 177.798 176.117 0.061 0.000 1.254 217 I CA 0.519 61.862 61.300 0.072 0.000 1.175 217 I CB -0.463 37.574 38.000 0.061 0.000 1.009 217 I HN 0.197 nan 8.210 nan 0.000 0.459 218 K N 1.305 121.722 120.400 0.027 0.000 2.476 218 K HA 0.158 4.475 4.320 -0.005 0.000 0.196 218 K C 1.321 177.917 176.600 -0.005 0.000 1.025 218 K CA 0.403 56.684 56.287 -0.010 0.000 1.138 218 K CB -0.206 32.255 32.500 -0.065 0.000 0.860 218 K HN 0.217 nan 8.250 nan 0.000 0.515 219 M N -0.367 119.293 119.600 0.099 0.000 5.024 219 M HA -0.234 4.243 4.480 -0.005 0.000 0.326 219 M C 0.909 177.264 176.300 0.092 0.000 1.012 219 M CA 1.903 57.323 55.300 0.200 0.000 1.049 219 M CB -0.544 32.191 32.600 0.225 0.000 1.121 219 M HN 0.227 nan 8.290 nan 0.000 0.797 235 T N 0.739 115.319 114.554 0.044 0.000 2.916 235 T HA 0.590 4.937 4.350 -0.005 0.000 0.303 235 T C 0.329 174.949 174.700 -0.132 0.000 1.025 235 T CA 0.908 62.998 62.100 -0.016 0.000 1.142 235 T CB 0.260 69.158 68.868 0.050 0.000 0.947 235 T HN 1.056 nan 8.240 nan 0.000 0.544 236 G N 3.599 112.307 108.800 -0.154 0.000 2.470 236 G HA2 0.562 4.518 3.960 -0.005 0.000 0.320 236 G HA3 0.562 4.518 3.960 -0.005 0.000 0.320 236 G C -1.506 173.266 174.900 -0.213 0.000 1.245 236 G CA -0.617 44.407 45.100 -0.128 0.000 0.935 236 G HN 0.847 nan 8.290 nan 0.000 0.476 237 H N 0.674 119.784 119.070 0.067 0.000 2.459 237 H HA 0.466 5.019 4.556 -0.005 0.000 0.332 237 H C -1.189 174.016 175.328 -0.204 0.000 1.094 237 H CA -0.449 55.529 56.048 -0.118 0.000 1.224 237 H CB 2.225 31.884 29.762 -0.172 0.000 1.449 237 H HN 0.452 nan 8.280 nan 0.000 0.484 238 F N 3.814 123.491 119.950 -0.454 0.000 2.436 238 F HA 0.515 5.039 4.527 -0.005 0.000 0.340 238 F C -1.615 173.682 175.800 -0.838 0.000 1.113 238 F CA -0.924 56.829 58.000 -0.411 0.000 1.022 238 F CB 0.532 39.327 39.000 -0.341 0.000 1.128 238 F HN 0.385 nan 8.300 nan 0.000 0.466 239 F N 3.597 123.028 119.950 -0.865 0.000 2.547 239 F HA 0.724 5.248 4.527 -0.005 0.000 0.316 239 F C 0.176 175.449 175.800 -0.878 0.000 1.121 239 F CA -1.079 56.521 58.000 -0.667 0.000 0.911 239 F CB 2.155 40.918 39.000 -0.396 0.000 1.179 239 F HN 0.660 nan 8.300 nan 0.000 0.443 240 G N 1.282 109.872 108.800 -0.351 0.000 2.719 240 G HA2 0.629 4.586 3.960 -0.005 0.000 0.298 240 G HA3 0.629 4.586 3.960 -0.005 0.000 0.298 240 G C -2.230 172.346 174.900 -0.540 0.000 1.411 240 G CA -0.819 44.017 45.100 -0.439 0.000 0.991 240 G HN 0.500 nan 8.290 nan 0.000 0.509 241 V N 1.518 121.035 119.914 -0.662 0.000 2.604 241 V HA 0.581 4.698 4.120 -0.005 0.000 0.305 241 V C -1.346 174.380 176.094 -0.614 0.000 1.043 241 V CA -0.791 61.219 62.300 -0.483 0.000 0.888 241 V CB 1.507 33.245 31.823 -0.140 0.000 0.995 241 V HN 0.661 nan 8.190 nan 0.000 0.429 242 Y N 1.729 122.111 120.300 0.136 0.000 2.349 242 Y HA 0.456 5.003 4.550 -0.005 0.000 0.324 242 Y C -0.249 175.716 175.900 0.108 0.000 1.005 242 Y CA -1.379 56.785 58.100 0.107 0.000 1.240 242 Y CB 1.284 39.793 38.460 0.081 0.000 1.117 242 Y HN 0.605 nan 8.280 nan 0.000 0.463 243 D N 2.721 123.258 120.400 0.229 0.000 2.428 243 D HA 0.313 4.950 4.640 -0.005 0.000 0.221 243 D C 0.434 176.836 176.300 0.169 0.000 1.123 243 D CA -0.065 54.047 54.000 0.187 0.000 0.869 243 D CB 0.844 41.750 40.800 0.178 0.000 1.032 243 D HN 0.755 nan 8.370 nan 0.000 0.506 244 G N 3.196 112.072 108.800 0.126 0.000 2.483 244 G HA2 0.377 4.334 3.960 -0.005 0.000 0.248 244 G HA3 0.377 4.334 3.960 -0.005 0.000 0.248 244 G C -0.238 174.698 174.900 0.059 0.000 1.248 244 G CA -0.379 44.738 45.100 0.027 0.000 0.838 244 G HN 0.723 nan 8.290 nan 0.000 0.566 245 H N -0.768 118.365 119.070 0.105 0.000 2.930 245 H HA 0.508 5.061 4.556 -0.006 0.000 0.371 245 H C 0.725 176.104 175.328 0.086 0.000 1.169 245 H CA -0.581 55.525 56.048 0.097 0.000 1.157 245 H CB 1.394 31.216 29.762 0.100 0.000 1.789 245 H HN 1.354 nan 8.280 nan 0.000 0.547 246 G N 0.757 109.681 108.800 0.207 0.000 2.212 246 G HA2 -0.010 3.947 3.960 -0.005 0.000 0.266 246 G HA3 -0.010 3.947 3.960 -0.005 0.000 0.266 246 G C 0.525 175.466 174.900 0.068 0.000 0.978 246 G CA 0.323 45.510 45.100 0.145 0.000 0.632 246 G HN 1.759 nan 8.290 nan 0.000 0.537 247 G N -2.120 106.710 108.800 0.050 0.000 2.337 247 G HA2 0.590 4.547 3.960 -0.005 0.000 0.298 247 G HA3 0.590 4.547 3.960 -0.005 0.000 0.298 247 G C -0.231 174.676 174.900 0.011 0.000 1.335 247 G CA 0.456 45.565 45.100 0.014 0.000 0.875 247 G HN 1.608 nan 8.290 nan 0.000 0.579 248 H N -1.048 118.032 119.070 0.018 0.000 2.622 248 H HA 0.431 4.984 4.556 -0.005 0.000 0.269 248 H C 1.877 177.215 175.328 0.016 0.000 0.977 248 H CA 0.861 56.922 56.048 0.021 0.000 1.179 248 H CB 0.535 30.316 29.762 0.032 0.000 1.458 248 H HN 0.283 nan 8.280 nan 0.000 0.531 249 K N 0.678 120.842 120.400 -0.393 0.000 2.228 249 K HA 0.044 4.361 4.320 -0.005 0.000 0.202 249 K C 1.738 178.302 176.600 -0.060 0.000 1.051 249 K CA 0.730 56.875 56.287 -0.236 0.000 0.960 249 K CB 0.004 32.339 32.500 -0.276 0.000 0.743 249 K HN 0.243 nan 8.250 nan 0.000 0.458 250 V N 0.321 120.191 119.914 -0.073 0.000 2.323 250 V HA -0.157 3.960 4.120 -0.005 0.000 0.244 250 V C 2.153 178.243 176.094 -0.007 0.000 1.041 250 V CA 1.822 64.101 62.300 -0.034 0.000 1.025 250 V CB -0.619 31.157 31.823 -0.079 0.000 0.656 250 V HN 0.318 nan 8.190 nan 0.000 0.451 251 A N 0.191 123.013 122.820 0.003 0.000 1.877 251 A HA -0.261 4.056 4.320 -0.005 0.000 0.216 251 A C 1.963 179.550 177.584 0.004 0.000 1.186 251 A CA 2.153 54.214 52.037 0.041 0.000 0.620 251 A CB -0.690 18.389 19.000 0.131 0.000 0.822 251 A HN 0.530 nan 8.150 nan 0.000 0.443 252 D N -1.681 118.756 120.400 0.062 0.000 2.117 252 D HA -0.165 4.472 4.640 -0.005 0.000 0.197 252 D C 1.675 177.979 176.300 0.006 0.000 0.987 252 D CA 1.525 55.561 54.000 0.059 0.000 0.829 252 D CB -0.526 40.359 40.800 0.143 0.000 0.961 252 D HN 0.573 nan 8.370 nan 0.000 0.460 253 Y N 1.226 121.472 120.300 -0.091 0.000 2.128 253 Y HA -0.305 4.243 4.550 -0.004 0.000 0.284 253 Y C 2.434 178.221 175.900 -0.187 0.000 1.154 253 Y CA 1.169 59.202 58.100 -0.113 0.000 1.149 253 Y CB -0.512 37.884 38.460 -0.107 0.000 0.976 253 Y HN 0.026 nan 8.280 nan 0.000 0.505 254 C N 0.304 119.422 119.300 -0.303 0.000 2.413 254 C HA -0.193 4.264 4.460 -0.005 0.000 0.276 254 C C 2.792 177.363 174.990 -0.698 0.000 1.236 254 C CA 1.436 60.057 59.018 -0.661 0.000 1.735 254 C CB -1.391 25.678 27.740 -1.119 0.000 2.031 254 C HN 0.603 nan 8.230 nan 0.000 0.474 255 R N 1.238 121.425 120.500 -0.522 0.000 2.112 255 R HA -0.205 4.132 4.340 -0.005 0.000 0.242 255 R C 1.493 177.759 176.300 -0.057 0.000 1.137 255 R CA 2.554 58.587 56.100 -0.112 0.000 0.944 255 R CB -0.518 29.763 30.300 -0.032 0.000 0.857 255 R HN 0.469 nan 8.270 nan 0.000 0.435 256 D N -1.087 119.228 120.400 -0.141 0.000 2.269 256 D HA -0.104 4.533 4.640 -0.005 0.000 0.208 256 D C 1.797 178.011 176.300 -0.143 0.000 0.963 256 D CA 1.018 54.967 54.000 -0.086 0.000 0.864 256 D CB 0.076 40.799 40.800 -0.128 0.000 0.936 256 D HN 0.239 nan 8.370 nan 0.000 0.505 257 R N -0.356 119.928 120.500 -0.359 0.000 2.561 257 R HA 0.230 4.567 4.340 -0.005 0.000 0.213 257 R C 1.737 177.831 176.300 -0.344 0.000 0.885 257 R CA -0.022 55.851 56.100 -0.378 0.000 1.002 257 R CB -0.692 29.137 30.300 -0.786 0.000 1.432 257 R HN 0.040 nan 8.270 nan 0.000 0.651 258 L N 1.248 122.287 121.223 -0.306 0.000 2.042 258 L HA -0.195 4.142 4.340 -0.005 0.000 0.210 258 L C 2.080 178.830 176.870 -0.198 0.000 1.076 258 L CA 2.450 57.189 54.840 -0.169 0.000 0.749 258 L CB -0.344 41.661 42.059 -0.090 0.000 0.893 258 L HN 0.558 nan 8.230 nan 0.000 0.432 259 H N -2.636 116.043 119.070 -0.651 0.000 2.319 259 H HA -0.212 4.341 4.556 -0.005 0.000 0.299 259 H C 1.947 176.962 175.328 -0.521 0.000 1.092 259 H CA 1.789 57.150 56.048 -1.145 0.000 1.302 259 H CB -0.959 27.450 29.762 -2.255 0.000 1.373 259 H HN 0.245 nan 8.280 nan 0.000 0.497 260 F N 1.559 121.166 119.950 -0.571 0.000 2.126 260 F HA -0.085 4.438 4.527 -0.006 0.000 0.299 260 F C 2.871 178.617 175.800 -0.090 0.000 1.096 260 F CA 1.046 58.926 58.000 -0.200 0.000 1.255 260 F CB -0.836 37.982 39.000 -0.304 0.000 0.997 260 F HN 0.424 nan 8.300 nan 0.000 0.479 261 A N -0.352 122.492 122.820 0.041 0.000 2.019 261 A HA -0.124 4.193 4.320 -0.005 0.000 0.219 261 A C 2.119 179.745 177.584 0.071 0.000 1.164 261 A CA 1.324 53.392 52.037 0.052 0.000 0.644 261 A CB -0.932 18.092 19.000 0.041 0.000 0.805 261 A HN 0.351 nan 8.150 nan 0.000 0.449 262 L N -0.442 120.827 121.223 0.076 0.000 2.044 262 L HA 0.042 4.379 4.340 -0.005 0.000 0.205 262 L C 2.677 179.595 176.870 0.079 0.000 1.075 262 L CA 2.023 56.917 54.840 0.090 0.000 0.747 262 L CB -0.744 41.408 42.059 0.155 0.000 0.903 262 L HN 0.309 nan 8.230 nan 0.000 0.435 263 A N -0.820 122.078 122.820 0.131 0.000 1.933 263 A HA -0.223 4.094 4.320 -0.005 0.000 0.218 263 A C 2.143 179.736 177.584 0.014 0.000 1.175 263 A CA 1.805 53.875 52.037 0.055 0.000 0.628 263 A CB -0.595 18.401 19.000 -0.007 0.000 0.814 263 A HN 0.602 nan 8.150 nan 0.000 0.444 264 E N -0.196 120.027 120.200 0.037 0.000 2.077 264 E HA -0.133 4.214 4.350 -0.005 0.000 0.193 264 E C 1.011 177.608 176.600 -0.006 0.000 0.989 264 E CA 0.943 57.350 56.400 0.012 0.000 0.800 264 E CB -0.064 29.649 29.700 0.023 0.000 0.746 264 E HN 0.416 nan 8.360 nan 0.000 0.452 265 E N 0.493 120.692 120.200 -0.002 0.000 2.335 265 E HA -0.041 4.306 4.350 -0.005 0.000 0.191 265 E C 0.969 177.527 176.600 -0.070 0.000 1.150 265 E CA 0.190 56.572 56.400 -0.029 0.000 1.001 265 E CB 0.241 29.931 29.700 -0.016 0.000 1.127 265 E HN 0.288 nan 8.360 nan 0.000 0.462 266 I N -0.073 120.459 120.570 -0.062 0.000 3.265 266 I HA -0.004 4.163 4.170 -0.005 0.000 0.282 266 I C 0.302 176.363 176.117 -0.094 0.000 1.207 266 I CA 0.278 61.524 61.300 -0.091 0.000 1.449 266 I CB -0.188 37.778 38.000 -0.056 0.000 1.121 266 I HN -0.085 nan 8.210 nan 0.000 0.442 267 E N 2.720 122.879 120.200 -0.069 0.000 2.159 267 E HA 0.113 4.460 4.350 -0.005 0.000 0.272 267 E C 0.239 176.797 176.600 -0.070 0.000 1.138 267 E CA -0.037 56.325 56.400 -0.064 0.000 0.915 267 E CB 0.214 29.886 29.700 -0.048 0.000 1.028 267 E HN 0.186 nan 8.360 nan 0.000 0.423 283 Q N 1.206 120.950 119.800 -0.094 0.000 2.391 283 Q HA 0.156 4.493 4.340 -0.005 0.000 0.211 283 Q C 1.112 177.085 176.000 -0.045 0.000 0.908 283 Q CA 1.227 56.969 55.803 -0.101 0.000 0.920 283 Q CB 0.779 29.524 28.738 0.012 0.000 1.056 283 Q HN 0.306 nan 8.270 nan 0.000 0.523 284 V N 1.297 121.187 119.914 -0.041 0.000 3.305 284 V HA -0.151 3.966 4.120 -0.005 0.000 0.269 284 V C 2.005 178.071 176.094 -0.048 0.000 1.157 284 V CA 0.904 63.192 62.300 -0.019 0.000 1.157 284 V CB -0.424 31.387 31.823 -0.019 0.000 0.772 284 V HN 0.287 nan 8.190 nan 0.000 0.498 285 Q N -0.717 119.009 119.800 -0.123 0.000 2.016 285 Q HA -0.187 4.150 4.340 -0.005 0.000 0.200 285 Q C 2.147 178.011 176.000 -0.226 0.000 0.978 285 Q CA 2.104 57.769 55.803 -0.230 0.000 0.833 285 Q CB -0.192 28.312 28.738 -0.390 0.000 0.895 285 Q HN 0.727 nan 8.270 nan 0.000 0.427 286 W N 1.257 122.512 121.300 -0.074 0.000 2.379 286 W HA -0.186 4.470 4.660 -0.006 0.000 0.307 286 W C 1.940 178.538 176.519 0.132 0.000 1.200 286 W CA 1.142 58.515 57.345 0.047 0.000 1.297 286 W CB -0.360 29.169 29.460 0.115 0.000 1.140 286 W HN 0.302 nan 8.180 nan 0.000 0.507 287 D N 0.443 121.026 120.400 0.305 0.000 2.149 287 D HA -0.282 4.355 4.640 -0.005 0.000 0.194 287 D C 1.984 178.367 176.300 0.139 0.000 1.001 287 D CA 1.985 56.103 54.000 0.198 0.000 0.849 287 D CB -0.157 40.712 40.800 0.115 0.000 0.939 287 D HN 0.022 nan 8.370 nan 0.000 0.449 288 K N -0.402 120.041 120.400 0.071 0.000 2.103 288 K HA -0.071 4.246 4.320 -0.005 0.000 0.204 288 K C 2.102 178.715 176.600 0.022 0.000 1.052 288 K CA 0.854 57.156 56.287 0.025 0.000 0.945 288 K CB -0.162 32.321 32.500 -0.028 0.000 0.722 288 K HN 0.141 nan 8.250 nan 0.000 0.443 289 V N 0.471 120.378 119.914 -0.011 0.000 2.343 289 V HA -0.200 3.916 4.120 -0.005 0.000 0.247 289 V C 1.749 177.852 176.094 0.014 0.000 1.051 289 V CA 1.696 63.958 62.300 -0.064 0.000 1.036 289 V CB -0.442 31.252 31.823 -0.214 0.000 0.654 289 V HN 0.284 nan 8.190 nan 0.000 0.451 290 F N 1.469 121.499 119.950 0.134 0.000 2.206 290 F HA -0.049 4.474 4.527 -0.006 0.000 0.298 290 F C 2.777 178.573 175.800 -0.008 0.000 1.090 290 F CA 1.905 59.958 58.000 0.088 0.000 1.323 290 F CB -0.889 38.100 39.000 -0.018 0.000 1.028 290 F HN 0.419 nan 8.300 nan 0.000 0.492 291 T N -3.624 111.026 114.554 0.160 0.000 2.777 291 T HA -0.180 4.167 4.350 -0.005 0.000 0.266 291 T C 2.307 177.105 174.700 0.164 0.000 1.040 291 T CA 1.395 63.562 62.100 0.111 0.000 1.141 291 T CB -0.852 68.057 68.868 0.069 0.000 0.868 291 T HN 0.196 nan 8.240 nan 0.000 0.444 292 S N 0.072 115.850 115.700 0.130 0.000 2.368 292 S HA -0.162 4.305 4.470 -0.005 0.000 0.225 292 S C 2.432 177.133 174.600 0.168 0.000 1.030 292 S CA 1.294 59.561 58.200 0.112 0.000 0.999 292 S CB -1.220 62.013 63.200 0.056 0.000 0.844 292 S HN 0.757 nan 8.310 nan 0.000 0.459 293 C N 0.687 120.122 119.300 0.225 0.000 2.413 293 C HA -0.028 4.429 4.460 -0.005 0.000 0.277 293 C C 2.314 177.554 174.990 0.417 0.000 1.228 293 C CA 1.081 60.280 59.018 0.302 0.000 1.731 293 C CB -2.100 25.860 27.740 0.366 0.000 2.042 293 C HN 0.637 nan 8.230 nan 0.000 0.468 294 F N 0.861 120.932 119.950 0.203 0.000 2.234 294 F HA 0.052 4.576 4.527 -0.005 0.000 0.299 294 F C 2.276 178.152 175.800 0.127 0.000 1.087 294 F CA 1.132 59.244 58.000 0.187 0.000 1.340 294 F CB -0.935 38.188 39.000 0.206 0.000 1.031 294 F HN 0.209 nan 8.300 nan 0.000 0.500 295 L N -0.886 120.507 121.223 0.283 0.000 2.056 295 L HA -0.217 4.119 4.340 -0.005 0.000 0.207 295 L C 2.360 179.302 176.870 0.121 0.000 1.078 295 L CA 1.554 56.492 54.840 0.163 0.000 0.749 295 L CB -0.746 41.386 42.059 0.121 0.000 0.901 295 L HN 0.105 nan 8.230 nan 0.000 0.433 296 T N -0.962 113.668 114.554 0.126 0.000 2.684 296 T HA -0.224 4.123 4.350 -0.005 0.000 0.267 296 T C 1.793 176.555 174.700 0.104 0.000 1.036 296 T CA 1.644 63.802 62.100 0.097 0.000 1.148 296 T CB -0.291 68.632 68.868 0.091 0.000 0.863 296 T HN 0.261 nan 8.240 nan 0.000 0.436 297 V N 1.364 121.350 119.914 0.121 0.000 2.358 297 V HA -0.166 3.951 4.120 -0.005 0.000 0.246 297 V C 2.115 178.274 176.094 0.108 0.000 1.047 297 V CA 2.605 64.993 62.300 0.146 0.000 1.035 297 V CB -0.624 31.252 31.823 0.089 0.000 0.658 297 V HN 0.461 nan 8.190 nan 0.000 0.452 298 D N 0.128 120.574 120.400 0.075 0.000 2.123 298 D HA -0.112 4.525 4.640 -0.005 0.000 0.196 298 D C 2.070 178.378 176.300 0.013 0.000 0.992 298 D CA 1.819 55.845 54.000 0.043 0.000 0.833 298 D CB -0.622 40.217 40.800 0.065 0.000 0.954 298 D HN 0.537 nan 8.370 nan 0.000 0.455 299 G N -0.504 108.312 108.800 0.027 0.000 2.421 299 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.217 299 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.217 299 G C 1.514 176.403 174.900 -0.018 0.000 1.143 299 G CA 0.473 45.576 45.100 0.005 0.000 0.784 299 G HN 0.304 nan 8.290 nan 0.000 0.541 300 E N -0.018 120.179 120.200 -0.004 0.000 2.051 300 E HA -0.082 4.265 4.350 -0.005 0.000 0.192 300 E C 2.421 178.901 176.600 -0.199 0.000 0.991 300 E CA 0.716 57.090 56.400 -0.044 0.000 0.799 300 E CB -0.140 29.610 29.700 0.084 0.000 0.748 300 E HN 0.468 nan 8.360 nan 0.000 0.449 301 I N 0.925 121.341 120.570 -0.256 0.000 2.226 301 I HA -0.257 3.910 4.170 -0.005 0.000 0.245 301 I C 2.485 178.490 176.117 -0.187 0.000 1.100 301 I CA 1.134 62.232 61.300 -0.337 0.000 1.374 301 I CB -0.103 37.757 38.000 -0.235 0.000 1.057 301 I HN 0.110 nan 8.210 nan 0.000 0.413 302 E N 0.817 120.953 120.200 -0.108 0.000 2.333 302 E HA -0.157 4.190 4.350 -0.005 0.000 0.198 302 E C 1.565 178.126 176.600 -0.066 0.000 1.007 302 E CA 0.869 57.230 56.400 -0.066 0.000 0.845 302 E CB -0.042 29.636 29.700 -0.036 0.000 0.766 302 E HN 0.532 nan 8.360 nan 0.000 0.507 303 G N 0.606 109.356 108.800 -0.084 0.000 2.159 303 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.256 303 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.256 303 G C 0.939 175.813 174.900 -0.043 0.000 0.977 303 G CA 0.611 45.672 45.100 -0.067 0.000 0.652 303 G HN 0.181 nan 8.290 nan 0.000 0.531 304 K N -0.840 119.539 120.400 -0.034 0.000 2.262 304 K HA 0.280 4.597 4.320 -0.005 0.000 0.200 304 K C 0.808 177.399 176.600 -0.015 0.000 1.049 304 K CA 0.501 56.776 56.287 -0.021 0.000 0.979 304 K CB 0.464 32.955 32.500 -0.015 0.000 0.773 304 K HN 0.451 nan 8.250 nan 0.000 0.474 305 I N 0.374 120.936 120.570 -0.013 0.000 2.493 305 I HA 0.225 4.392 4.170 -0.005 0.000 0.298 305 I C 0.665 176.779 176.117 -0.004 0.000 0.998 305 I CA -1.207 60.092 61.300 -0.002 0.000 1.137 305 I CB 1.308 39.316 38.000 0.013 0.000 1.310 305 I HN -0.048 nan 8.210 nan 0.000 0.445 306 G N 5.204 114.004 108.800 -0.001 0.000 2.441 306 G HA2 0.453 4.410 3.960 -0.005 0.000 0.243 306 G HA3 0.453 4.410 3.960 -0.005 0.000 0.243 306 G C -0.173 174.733 174.900 0.009 0.000 1.281 306 G CA -0.463 44.636 45.100 -0.003 0.000 0.854 306 G HN 0.557 nan 8.290 nan 0.000 0.560 307 R N 0.940 121.445 120.500 0.008 0.000 2.670 307 R HA 0.558 4.895 4.340 -0.005 0.000 0.289 307 R C -0.107 176.202 176.300 0.016 0.000 0.965 307 R CA -0.766 55.354 56.100 0.033 0.000 0.899 307 R CB 2.171 32.497 30.300 0.044 0.000 1.173 307 R HN 0.596 nan 8.270 nan 0.000 0.456 308 A N 2.658 125.485 122.820 0.011 0.000 2.444 308 A HA 0.396 4.713 4.320 -0.005 0.000 0.287 308 A C 0.100 177.682 177.584 -0.004 0.000 1.195 308 A CA -0.321 51.708 52.037 -0.013 0.000 0.858 308 A CB -0.243 18.730 19.000 -0.045 0.000 1.117 308 A HN 0.514 nan 8.150 nan 0.000 0.521 309 V N 1.396 121.306 119.914 -0.006 0.000 2.841 309 V HA 0.894 5.011 4.120 -0.005 0.000 0.310 309 V C -0.397 175.690 176.094 -0.012 0.000 1.090 309 V CA -0.685 61.612 62.300 -0.004 0.000 0.930 309 V CB 1.240 33.066 31.823 0.004 0.000 1.014 309 V HN 0.662 nan 8.190 nan 0.000 0.425 313 S N 0.967 116.657 115.700 -0.017 0.000 2.384 313 S HA 0.257 4.724 4.470 -0.005 0.000 0.217 313 S C -0.297 174.291 174.600 -0.020 0.000 1.041 313 S CA 0.587 58.775 58.200 -0.019 0.000 0.948 313 S CB -0.449 62.741 63.200 -0.017 0.000 0.872 313 S HN 0.629 nan 8.310 nan 0.000 0.512 314 D N 2.931 123.321 120.400 -0.017 0.000 2.351 314 D HA 0.199 4.836 4.640 -0.005 0.000 0.251 314 D C -0.310 175.981 176.300 -0.015 0.000 1.137 314 D CA 0.127 54.117 54.000 -0.016 0.000 0.879 314 D CB 0.686 41.478 40.800 -0.014 0.000 1.181 314 D HN 0.313 nan 8.370 nan 0.000 0.448 315 K N 0.719 121.110 120.400 -0.015 0.000 2.484 315 K HA 0.123 4.440 4.320 -0.005 0.000 0.280 315 K C 0.191 176.784 176.600 -0.012 0.000 1.013 315 K CA -0.127 56.153 56.287 -0.012 0.000 1.029 315 K CB 0.594 33.089 32.500 -0.010 0.000 0.902 315 K HN 0.298 nan 8.250 nan 0.000 0.481 316 V N 1.155 121.062 119.914 -0.012 0.000 2.612 316 V HA 0.364 4.481 4.120 -0.005 0.000 0.301 316 V C -0.483 175.599 176.094 -0.019 0.000 1.046 316 V CA -1.197 61.094 62.300 -0.015 0.000 0.946 316 V CB 1.260 33.073 31.823 -0.016 0.000 1.003 316 V HN 0.434 nan 8.190 nan 0.000 0.459 317 L N 3.851 125.061 121.223 -0.021 0.000 2.283 317 L HA 0.680 5.017 4.340 -0.005 0.000 0.287 317 L C -0.026 176.823 176.870 -0.035 0.000 1.073 317 L CA 0.704 55.528 54.840 -0.027 0.000 0.822 317 L CB 0.151 42.197 42.059 -0.023 0.000 1.186 317 L HN 1.035 nan 8.230 nan 0.000 0.436 318 E N 3.066 123.236 120.200 -0.049 0.000 2.415 318 E HA 0.588 4.934 4.350 -0.005 0.000 0.302 318 E C -0.977 175.570 176.600 -0.088 0.000 0.907 318 E CA -0.465 55.901 56.400 -0.057 0.000 0.798 318 E CB 1.276 30.947 29.700 -0.048 0.000 1.315 318 E HN 0.596 nan 8.360 nan 0.000 0.396 319 A N 3.231 126.000 122.820 -0.085 0.000 2.565 319 A HA 0.082 4.399 4.320 -0.005 0.000 0.237 319 A C 1.263 178.759 177.584 -0.147 0.000 1.053 319 A CA 0.490 52.460 52.037 -0.112 0.000 0.755 319 A CB 0.593 19.545 19.000 -0.079 0.000 0.980 319 A HN 0.907 nan 8.150 nan 0.000 0.506 320 V N 1.880 121.658 119.914 -0.227 0.000 2.809 320 V HA 0.366 4.483 4.120 -0.005 0.000 0.256 320 V C 0.944 176.938 176.094 -0.167 0.000 1.080 320 V CA 2.288 64.436 62.300 -0.254 0.000 1.102 320 V CB -0.789 30.743 31.823 -0.484 0.000 0.705 320 V HN 1.681 nan 8.190 nan 0.000 0.475 321 A N -0.773 121.964 122.820 -0.139 0.000 2.586 321 A HA 0.631 4.948 4.320 -0.005 0.000 0.291 321 A C -0.090 177.449 177.584 -0.074 0.000 1.062 321 A CA 0.041 52.013 52.037 -0.109 0.000 0.666 321 A CB 0.749 19.674 19.000 -0.124 0.000 1.281 321 A HN 0.794 nan 8.150 nan 0.000 0.421 322 S N 0.343 116.009 115.700 -0.057 0.000 2.580 322 S HA 0.215 4.681 4.470 -0.005 0.000 0.266 322 S C 0.979 175.579 174.600 -0.000 0.000 1.354 322 S CA 0.689 58.870 58.200 -0.032 0.000 1.008 322 S CB 0.586 63.766 63.200 -0.033 0.000 0.898 322 S HN 1.106 nan 8.310 nan 0.000 0.555 323 E N 0.372 120.587 120.200 0.027 0.000 2.401 323 E HA -0.140 4.207 4.350 -0.005 0.000 0.199 323 E C 1.219 177.950 176.600 0.219 0.000 1.023 323 E CA 1.427 57.892 56.400 0.107 0.000 0.859 323 E CB -0.897 28.879 29.700 0.127 0.000 0.780 323 E HN 0.673 nan 8.360 nan 0.000 0.523 324 T N 0.624 115.248 114.554 0.115 0.000 3.163 324 T HA 0.194 4.541 4.350 -0.005 0.000 0.252 324 T C -0.194 174.604 174.700 0.164 0.000 1.056 324 T CA -0.058 62.134 62.100 0.153 0.000 0.947 324 T CB -0.145 68.697 68.868 -0.042 0.000 1.016 324 T HN 0.083 nan 8.240 nan 0.000 0.554 325 V N 0.507 120.483 119.914 0.102 0.000 2.513 325 V HA 0.919 5.036 4.120 -0.005 0.000 0.299 325 V C 0.114 176.201 176.094 -0.012 0.000 1.035 325 V CA -0.030 62.289 62.300 0.031 0.000 0.889 325 V CB 1.331 33.130 31.823 -0.039 0.000 0.988 325 V HN 0.369 nan 8.190 nan 0.000 0.440 326 G N 3.453 112.134 108.800 -0.198 0.000 2.866 326 G HA2 0.723 4.680 3.960 -0.005 0.000 0.289 326 G HA3 0.723 4.680 3.960 -0.005 0.000 0.289 326 G C -1.259 173.269 174.900 -0.621 0.000 1.396 326 G CA -0.189 44.711 45.100 -0.334 0.000 0.848 326 G HN 1.143 nan 8.290 nan 0.000 0.515 327 S N -1.489 114.022 115.700 -0.314 0.000 2.547 327 S HA 0.666 5.133 4.470 -0.005 0.000 0.270 327 S C 0.049 174.731 174.600 0.137 0.000 1.150 327 S CA 0.103 58.249 58.200 -0.091 0.000 0.850 327 S CB 1.201 64.406 63.200 0.008 0.000 1.118 327 S HN 1.441 nan 8.310 nan 0.000 0.461 328 T N 0.935 115.625 114.554 0.226 0.000 2.788 328 T HA 0.768 5.115 4.350 -0.005 0.000 0.287 328 T C 0.038 174.908 174.700 0.285 0.000 1.007 328 T CA -0.165 62.090 62.100 0.258 0.000 1.005 328 T CB 1.050 70.064 68.868 0.243 0.000 1.012 328 T HN 1.318 nan 8.240 nan 0.000 0.530 329 A N 0.784 123.787 122.820 0.304 0.000 2.429 329 A HA 0.637 4.954 4.320 -0.005 0.000 0.289 329 A C -0.876 176.885 177.584 0.295 0.000 1.043 329 A CA -0.762 51.486 52.037 0.352 0.000 0.722 329 A CB 1.664 20.809 19.000 0.241 0.000 1.243 329 A HN 1.134 nan 8.150 nan 0.000 0.415 330 V N 4.531 124.517 119.914 0.120 0.000 2.448 330 V HA 0.799 4.916 4.120 -0.005 0.000 0.295 330 V C -0.582 175.490 176.094 -0.037 0.000 1.025 330 V CA -0.202 62.139 62.300 0.068 0.000 0.859 330 V CB 1.593 33.431 31.823 0.024 0.000 0.988 330 V HN 1.579 nan 8.190 nan 0.000 0.431 331 V N 4.114 124.017 119.914 -0.019 0.000 2.876 331 V HA 1.056 5.173 4.120 -0.005 0.000 0.312 331 V C -0.287 175.675 176.094 -0.220 0.000 1.085 331 V CA -0.353 61.853 62.300 -0.157 0.000 0.945 331 V CB 1.571 33.429 31.823 0.059 0.000 1.017 331 V HN 1.445 nan 8.190 nan 0.000 0.428 332 A N 4.122 126.788 122.820 -0.256 0.000 2.371 332 A HA 0.903 5.220 4.320 -0.005 0.000 0.311 332 A C -1.309 176.254 177.584 -0.035 0.000 1.068 332 A CA -0.631 51.328 52.037 -0.129 0.000 0.744 332 A CB 1.494 20.436 19.000 -0.097 0.000 1.239 332 A HN 0.910 nan 8.150 nan 0.000 0.435 333 L N 2.046 123.304 121.223 0.058 0.000 2.295 333 L HA 0.595 4.932 4.340 -0.005 0.000 0.285 333 L C -0.251 176.695 176.870 0.126 0.000 1.035 333 L CA -0.277 54.648 54.840 0.141 0.000 0.806 333 L CB 1.649 43.794 42.059 0.145 0.000 1.214 333 L HN 0.421 nan 8.230 nan 0.000 0.426 334 V N 2.487 122.545 119.914 0.241 0.000 2.487 334 V HA 0.597 4.714 4.120 -0.005 0.000 0.298 334 V C -0.081 176.165 176.094 0.253 0.000 1.028 334 V CA -0.670 61.771 62.300 0.234 0.000 0.860 334 V CB 1.648 33.666 31.823 0.326 0.000 0.991 334 V HN 1.018 nan 8.190 nan 0.000 0.427 335 C N 2.310 121.708 119.300 0.164 0.000 2.822 335 C HA 0.669 5.126 4.460 -0.005 0.000 0.341 335 C C 2.048 177.126 174.990 0.147 0.000 1.301 335 C CA 0.061 59.172 59.018 0.155 0.000 1.706 335 C CB 1.377 29.193 27.740 0.127 0.000 2.178 335 C HN 0.907 nan 8.230 nan 0.000 0.481 336 S N 0.744 116.529 115.700 0.142 0.000 2.469 336 S HA -0.138 4.328 4.470 -0.005 0.000 0.238 336 S C 1.343 175.974 174.600 0.051 0.000 0.998 336 S CA 1.737 59.999 58.200 0.104 0.000 0.957 336 S CB -0.735 62.529 63.200 0.107 0.000 0.764 336 S HN 1.401 nan 8.310 nan 0.000 0.514 337 S N -0.562 115.179 115.700 0.068 0.000 2.527 337 S HA 0.331 4.798 4.470 -0.005 0.000 0.227 337 S C 0.190 174.629 174.600 -0.267 0.000 1.059 337 S CA -0.479 57.713 58.200 -0.014 0.000 0.919 337 S CB -0.145 63.154 63.200 0.164 0.000 0.805 337 S HN 0.610 nan 8.310 nan 0.000 0.500 338 H N -0.492 118.536 119.070 -0.071 0.000 2.928 338 H HA 0.676 5.229 4.556 -0.005 0.000 0.371 338 H C -1.331 173.890 175.328 -0.179 0.000 1.186 338 H CA -0.685 55.239 56.048 -0.207 0.000 1.134 338 H CB 1.648 31.216 29.762 -0.324 0.000 1.824 338 H HN 0.135 nan 8.280 nan 0.000 0.554 339 I N 2.144 122.628 120.570 -0.143 0.000 2.418 339 I HA 0.320 4.487 4.170 -0.005 0.000 0.287 339 I C -0.847 175.158 176.117 -0.188 0.000 1.008 339 I CA -0.833 60.388 61.300 -0.132 0.000 1.104 339 I CB 1.563 39.484 38.000 -0.131 0.000 1.264 339 I HN 0.155 nan 8.210 nan 0.000 0.438 340 V N 7.344 127.154 119.914 -0.172 0.000 2.384 340 V HA 0.393 4.510 4.120 -0.005 0.000 0.287 340 V C -0.101 175.890 176.094 -0.171 0.000 1.020 340 V CA -0.698 61.493 62.300 -0.181 0.000 0.850 340 V CB 1.984 33.608 31.823 -0.332 0.000 0.987 340 V HN 0.363 nan 8.190 nan 0.000 0.436 341 V N 3.873 123.673 119.914 -0.189 0.000 2.398 341 V HA 0.501 4.618 4.120 -0.005 0.000 0.286 341 V C 0.187 176.060 176.094 -0.369 0.000 1.026 341 V CA -0.132 62.020 62.300 -0.245 0.000 0.868 341 V CB 1.955 33.675 31.823 -0.171 0.000 0.982 341 V HN 0.864 nan 8.190 nan 0.000 0.443 342 S N 4.685 120.046 115.700 -0.565 0.000 2.498 342 S HA 0.555 5.022 4.470 -0.005 0.000 0.317 342 S C -0.654 173.808 174.600 -0.230 0.000 1.090 342 S CA -0.624 57.197 58.200 -0.633 0.000 1.089 342 S CB 0.633 62.959 63.200 -1.457 0.000 0.997 342 S HN 0.825 nan 8.310 nan 0.000 0.470 343 N N 2.810 121.439 118.700 -0.119 0.000 2.314 343 N HA 0.539 5.276 4.740 -0.005 0.000 0.294 343 N C -1.707 173.963 175.510 0.267 0.000 1.029 343 N CA -0.416 52.680 53.050 0.077 0.000 0.845 343 N CB 1.635 40.106 38.487 -0.026 0.000 1.321 343 N HN 0.526 nan 8.380 nan 0.000 0.481 344 C N 3.944 123.499 119.300 0.425 0.000 2.478 344 C HA 0.934 5.391 4.460 -0.005 0.000 0.334 344 C C 0.409 175.652 174.990 0.421 0.000 1.106 344 C CA 0.919 60.227 59.018 0.484 0.000 1.363 344 C CB -1.027 27.043 27.740 0.551 0.000 1.941 344 C HN 1.016 nan 8.230 nan 0.000 0.436 345 G N 5.524 114.640 108.800 0.527 0.000 2.306 345 G HA2 0.045 4.002 3.960 -0.005 0.000 0.262 345 G HA3 0.045 4.002 3.960 -0.005 0.000 0.262 345 G C -0.315 174.713 174.900 0.213 0.000 1.263 345 G CA 0.381 45.677 45.100 0.327 0.000 1.088 345 G HN 0.792 nan 8.290 nan 0.000 0.489 346 D N -0.236 120.263 120.400 0.164 0.000 2.440 346 D HA 0.388 5.025 4.640 -0.005 0.000 0.216 346 D C 1.079 177.457 176.300 0.130 0.000 1.150 346 D CA 0.642 54.706 54.000 0.107 0.000 0.832 346 D CB 0.201 41.065 40.800 0.106 0.000 0.992 346 D HN 0.468 nan 8.370 nan 0.000 0.502 347 S N 0.309 116.102 115.700 0.155 0.000 2.606 347 S HA 0.406 4.872 4.470 -0.005 0.000 0.257 347 S C 0.212 174.858 174.600 0.076 0.000 1.327 347 S CA -0.470 57.840 58.200 0.184 0.000 0.984 347 S CB 1.099 64.400 63.200 0.168 0.000 0.941 347 S HN 0.327 nan 8.310 nan 0.000 0.576 348 R N -0.532 120.030 120.500 0.104 0.000 2.604 348 R HA 0.545 4.882 4.340 -0.005 0.000 0.261 348 R C -2.127 174.141 176.300 -0.054 0.000 1.080 348 R CA -0.467 55.531 56.100 -0.171 0.000 0.917 348 R CB 1.299 31.165 30.300 -0.724 0.000 1.252 348 R HN 0.724 nan 8.270 nan 0.000 0.456 349 A N 2.920 125.646 122.820 -0.157 0.000 2.343 349 A HA 0.708 5.025 4.320 -0.005 0.000 0.316 349 A C -1.311 176.171 177.584 -0.170 0.000 1.104 349 A CA -0.558 51.424 52.037 -0.091 0.000 0.768 349 A CB 1.798 20.739 19.000 -0.099 0.000 1.213 349 A HN 0.311 nan 8.150 nan 0.000 0.456 350 V N 2.986 122.841 119.914 -0.099 0.000 2.623 350 V HA 0.460 4.577 4.120 -0.005 0.000 0.304 350 V C -0.924 175.154 176.094 -0.028 0.000 1.054 350 V CA -0.483 61.751 62.300 -0.112 0.000 0.882 350 V CB 1.479 33.209 31.823 -0.155 0.000 1.002 350 V HN 0.879 nan 8.190 nan 0.000 0.424 351 L N 4.844 126.053 121.223 -0.024 0.000 2.295 351 L HA 0.675 5.012 4.340 -0.005 0.000 0.285 351 L C -1.077 175.864 176.870 0.118 0.000 1.035 351 L CA -0.160 54.690 54.840 0.015 0.000 0.806 351 L CB 1.264 43.307 42.059 -0.026 0.000 1.214 351 L HN 0.556 nan 8.230 nan 0.000 0.426 352 F N 5.783 125.701 119.950 -0.053 0.000 2.361 352 F HA 0.521 5.045 4.527 -0.005 0.000 0.364 352 F C -0.190 175.580 175.800 -0.050 0.000 1.120 352 F CA -0.752 57.223 58.000 -0.042 0.000 1.102 352 F CB 0.408 39.390 39.000 -0.031 0.000 1.183 352 F HN 0.610 nan 8.300 nan 0.000 0.476 353 R N 4.765 125.238 120.500 -0.045 0.000 2.409 353 R HA 0.558 4.895 4.340 -0.005 0.000 0.313 353 R C 0.730 176.871 176.300 -0.265 0.000 0.953 353 R CA 0.325 56.325 56.100 -0.167 0.000 0.849 353 R CB 0.752 31.005 30.300 -0.080 0.000 1.171 353 R HN 0.885 nan 8.270 nan 0.000 0.458 354 G N 4.088 112.680 108.800 -0.348 0.000 2.574 354 G HA2 -0.393 3.564 3.960 -0.005 0.000 0.301 354 G HA3 -0.393 3.564 3.960 -0.005 0.000 0.301 354 G C 0.220 174.814 174.900 -0.510 0.000 1.166 354 G CA 0.566 45.468 45.100 -0.329 0.000 0.971 354 G HN 0.613 nan 8.290 nan 0.000 0.542 355 K N 1.404 121.647 120.400 -0.261 0.000 2.387 355 K HA 0.250 4.567 4.320 -0.005 0.000 0.203 355 K C -0.361 176.364 176.600 0.208 0.000 1.030 355 K CA 0.046 56.278 56.287 -0.092 0.000 1.099 355 K CB 0.779 33.276 32.500 -0.004 0.000 0.863 355 K HN 0.413 nan 8.250 nan 0.000 0.529 356 E N 0.923 121.216 120.200 0.155 0.000 2.187 356 E HA 0.317 4.664 4.350 -0.005 0.000 0.268 356 E C -0.870 175.936 176.600 0.344 0.000 0.896 356 E CA -0.650 55.883 56.400 0.222 0.000 0.766 356 E CB 1.805 31.551 29.700 0.077 0.000 1.142 356 E HN 0.087 nan 8.360 nan 0.000 0.408 357 A N 4.575 127.540 122.820 0.241 0.000 2.451 357 A HA 0.350 4.667 4.320 -0.005 0.000 0.266 357 A C 0.011 177.623 177.584 0.047 0.000 1.119 357 A CA -0.171 51.937 52.037 0.119 0.000 0.786 357 A CB -0.110 18.872 19.000 -0.031 0.000 1.061 357 A HN 0.431 nan 8.150 nan 0.000 0.503 358 M N 5.652 125.271 119.600 0.032 0.000 2.036 358 M HA 0.281 4.758 4.480 -0.005 0.000 0.337 358 M C -2.597 173.658 176.300 -0.074 0.000 1.012 358 M CA -2.797 52.488 55.300 -0.024 0.000 0.962 358 M CB 0.960 33.548 32.600 -0.020 0.000 1.423 358 M HN 0.357 nan 8.290 nan 0.000 0.405 359 P HA 0.113 nan 4.420 nan 0.000 0.267 359 P C 0.252 177.466 177.300 -0.143 0.000 1.209 359 P CA 0.002 62.995 63.100 -0.179 0.000 0.763 359 P CB 0.805 32.374 31.700 -0.218 0.000 0.816 360 L N 1.689 122.824 121.223 -0.147 0.000 2.607 360 L HA 0.110 4.447 4.340 -0.005 0.000 0.228 360 L C 1.047 177.836 176.870 -0.135 0.000 1.123 360 L CA 0.315 55.081 54.840 -0.123 0.000 0.890 360 L CB -0.208 41.781 42.059 -0.116 0.000 1.103 360 L HN 0.458 nan 8.230 nan 0.000 0.468 361 S N -1.308 114.290 115.700 -0.170 0.000 2.579 361 S HA 0.693 5.160 4.470 -0.005 0.000 0.272 361 S C -0.823 173.648 174.600 -0.215 0.000 1.141 361 S CA -0.741 57.350 58.200 -0.183 0.000 0.843 361 S CB 2.595 65.683 63.200 -0.186 0.000 1.122 361 S HN -0.195 nan 8.310 nan 0.000 0.468 362 V N 2.074 121.848 119.914 -0.233 0.000 2.444 362 V HA 0.413 4.530 4.120 -0.005 0.000 0.294 362 V C -0.917 174.989 176.094 -0.313 0.000 1.022 362 V CA -0.790 61.375 62.300 -0.225 0.000 0.850 362 V CB 1.446 33.173 31.823 -0.160 0.000 0.992 362 V HN 0.937 nan 8.190 nan 0.000 0.426 363 D N 2.040 122.301 120.400 -0.231 0.000 2.455 363 D HA 0.097 4.734 4.640 -0.005 0.000 0.241 363 D C 0.223 176.431 176.300 -0.154 0.000 1.138 363 D CA 0.402 54.289 54.000 -0.189 0.000 0.877 363 D CB 0.316 41.060 40.800 -0.094 0.000 1.187 363 D HN 0.612 nan 8.370 nan 0.000 0.451 364 H N 2.056 121.138 119.070 0.020 0.000 2.982 364 H HA 0.137 4.690 4.556 -0.005 0.000 0.261 364 H C 0.072 175.419 175.328 0.032 0.000 1.603 364 H CA -0.382 55.684 56.048 0.031 0.000 1.398 364 H CB 0.313 30.104 29.762 0.048 0.000 1.693 364 H HN -0.188 nan 8.280 nan 0.000 0.535 365 K N 2.768 123.242 120.400 0.124 0.000 2.138 365 K HA 0.163 4.480 4.320 -0.005 0.000 0.263 365 K C -1.878 174.775 176.600 0.088 0.000 0.965 365 K CA -2.560 53.779 56.287 0.087 0.000 0.868 365 K CB 1.645 34.181 32.500 0.059 0.000 1.083 365 K HN 0.253 nan 8.250 nan 0.000 0.443 366 P HA -0.096 nan 4.420 nan 0.000 0.226 366 P C 0.302 177.691 177.300 0.148 0.000 1.153 366 P CA 0.919 64.056 63.100 0.062 0.000 0.777 366 P CB 0.262 31.967 31.700 0.007 0.000 0.794 367 D N -1.617 118.867 120.400 0.140 0.000 2.355 367 D HA -0.066 4.570 4.640 -0.005 0.000 0.218 367 D C 0.827 177.184 176.300 0.094 0.000 1.004 367 D CA 0.029 54.120 54.000 0.152 0.000 0.880 367 D CB -0.827 40.021 40.800 0.080 0.000 0.911 367 D HN 0.040 nan 8.370 nan 0.000 0.528 368 R N 0.800 121.354 120.500 0.089 0.000 2.538 368 R HA -0.046 4.291 4.340 -0.005 0.000 0.282 368 R C 0.969 177.322 176.300 0.088 0.000 1.009 368 R CA 0.020 56.160 56.100 0.067 0.000 1.063 368 R CB 0.530 30.871 30.300 0.068 0.000 0.945 368 R HN -0.070 nan 8.270 nan 0.000 0.414 369 E N 2.168 122.394 120.200 0.043 0.000 2.048 369 E HA -0.290 4.057 4.350 -0.005 0.000 0.202 369 E C 1.319 177.971 176.600 0.087 0.000 1.021 369 E CA 2.438 58.860 56.400 0.035 0.000 0.825 369 E CB 0.052 29.756 29.700 0.006 0.000 0.756 369 E HN 0.760 nan 8.360 nan 0.000 0.454 370 D N -0.370 120.073 120.400 0.072 0.000 2.144 370 D HA -0.178 4.458 4.640 -0.005 0.000 0.200 370 D C 1.448 177.801 176.300 0.088 0.000 0.978 370 D CA 0.925 54.969 54.000 0.074 0.000 0.833 370 D CB -0.258 40.576 40.800 0.057 0.000 0.961 370 D HN 0.177 nan 8.370 nan 0.000 0.470 371 E N 0.070 120.330 120.200 0.100 0.000 2.072 371 E HA -0.143 4.204 4.350 -0.005 0.000 0.190 371 E C 2.030 178.675 176.600 0.075 0.000 0.982 371 E CA 0.328 56.776 56.400 0.082 0.000 0.803 371 E CB -0.651 29.104 29.700 0.092 0.000 0.755 371 E HN 0.468 nan 8.360 nan 0.000 0.453 372 Y N 1.595 121.892 120.300 -0.006 0.000 2.081 372 Y HA -0.331 4.216 4.550 -0.004 0.000 0.280 372 Y C 2.352 178.239 175.900 -0.022 0.000 1.163 372 Y CA 2.316 60.402 58.100 -0.023 0.000 1.135 372 Y CB -0.259 38.190 38.460 -0.018 0.000 0.970 372 Y HN 0.048 nan 8.280 nan 0.000 0.498 373 A N 0.387 123.344 122.820 0.228 0.000 1.898 373 A HA -0.178 4.139 4.320 -0.005 0.000 0.216 373 A C 2.331 179.934 177.584 0.031 0.000 1.181 373 A CA 1.497 53.614 52.037 0.133 0.000 0.620 373 A CB -0.741 18.331 19.000 0.120 0.000 0.819 373 A HN 0.442 nan 8.150 nan 0.000 0.442 374 R N 0.183 120.699 120.500 0.028 0.000 2.096 374 R HA -0.147 4.190 4.340 -0.005 0.000 0.240 374 R C 1.915 178.207 176.300 -0.013 0.000 1.139 374 R CA 2.097 58.203 56.100 0.010 0.000 0.952 374 R CB -0.704 29.604 30.300 0.014 0.000 0.854 374 R HN 0.608 nan 8.270 nan 0.000 0.436 375 I N 0.699 121.228 120.570 -0.068 0.000 2.202 375 I HA -0.241 3.925 4.170 -0.005 0.000 0.242 375 I C 2.442 178.474 176.117 -0.143 0.000 1.091 375 I CA 1.295 62.532 61.300 -0.105 0.000 1.368 375 I CB -0.344 37.512 38.000 -0.239 0.000 1.058 375 I HN 0.236 nan 8.210 nan 0.000 0.410 376 E N 0.926 120.989 120.200 -0.230 0.000 2.038 376 E HA -0.233 4.113 4.350 -0.005 0.000 0.195 376 E C 1.771 178.338 176.600 -0.055 0.000 1.000 376 E CA 1.296 57.583 56.400 -0.188 0.000 0.803 376 E CB -0.348 29.242 29.700 -0.182 0.000 0.750 376 E HN 0.495 nan 8.360 nan 0.000 0.448 377 N N 0.372 119.062 118.700 -0.017 0.000 2.519 377 N HA -0.106 4.630 4.740 -0.005 0.000 0.186 377 N C 1.290 176.825 175.510 0.043 0.000 1.062 377 N CA 0.842 53.903 53.050 0.018 0.000 0.910 377 N CB 0.056 38.557 38.487 0.022 0.000 0.958 377 N HN 0.105 nan 8.380 nan 0.000 0.445 378 A N -0.459 122.404 122.820 0.072 0.000 2.275 378 A HA 0.449 4.766 4.320 -0.005 0.000 0.212 378 A C 1.527 179.267 177.584 0.261 0.000 1.201 378 A CA 0.782 52.898 52.037 0.132 0.000 0.843 378 A CB 0.154 19.233 19.000 0.131 0.000 0.873 378 A HN 0.283 nan 8.150 nan 0.000 0.492 379 G N -2.140 106.765 108.800 0.175 0.000 2.184 379 G HA2 0.008 3.965 3.960 -0.005 0.000 0.206 379 G HA3 0.008 3.965 3.960 -0.005 0.000 0.206 379 G C 0.726 175.604 174.900 -0.037 0.000 0.995 379 G CA 0.128 45.324 45.100 0.160 0.000 0.651 379 G HN 1.241 nan 8.290 nan 0.000 0.511 380 G N -0.598 107.999 108.800 -0.337 0.000 2.525 380 G HA2 0.609 4.566 3.960 -0.005 0.000 0.287 380 G HA3 0.609 4.566 3.960 -0.005 0.000 0.287 380 G C -0.359 174.136 174.900 -0.675 0.000 1.350 380 G CA -0.287 44.240 45.100 -0.956 0.000 1.039 380 G HN 0.297 nan 8.290 nan 0.000 0.513 381 K N -1.210 118.601 120.400 -0.983 0.000 2.502 381 K HA 0.523 4.840 4.320 -0.005 0.000 0.257 381 K C -1.598 174.627 176.600 -0.625 0.000 0.938 381 K CA -0.597 55.330 56.287 -0.600 0.000 0.819 381 K CB 2.808 35.128 32.500 -0.300 0.000 1.333 381 K HN 0.233 nan 8.250 nan 0.000 0.434 382 V N 4.024 123.678 119.914 -0.434 0.000 2.540 382 V HA 0.564 4.681 4.120 -0.005 0.000 0.302 382 V C -0.311 175.760 176.094 -0.038 0.000 1.035 382 V CA -0.747 61.404 62.300 -0.249 0.000 0.873 382 V CB 1.616 33.298 31.823 -0.236 0.000 0.992 382 V HN 0.601 nan 8.190 nan 0.000 0.428 383 I N 3.153 123.738 120.570 0.024 0.000 2.730 383 I HA 0.418 4.585 4.170 -0.005 0.000 0.298 383 I C -0.671 175.545 176.117 0.166 0.000 1.089 383 I CA -0.887 60.481 61.300 0.114 0.000 1.041 383 I CB 2.521 40.592 38.000 0.119 0.000 1.235 383 I HN 0.490 nan 8.210 nan 0.000 0.423 384 Q N 5.251 125.163 119.800 0.185 0.000 2.441 384 Q HA 0.174 4.511 4.340 -0.005 0.000 0.234 384 Q C -1.592 174.548 176.000 0.233 0.000 1.078 384 Q CA 0.056 55.959 55.803 0.166 0.000 0.907 384 Q CB 0.611 29.409 28.738 0.100 0.000 1.269 384 Q HN 0.549 nan 8.270 nan 0.000 0.502 385 W N 6.129 127.446 121.300 0.029 0.000 2.451 385 W HA 0.247 4.906 4.660 -0.003 0.000 0.285 385 W C -1.045 175.490 176.519 0.027 0.000 1.024 385 W CA -0.449 56.913 57.345 0.029 0.000 1.421 385 W CB 0.496 29.977 29.460 0.035 0.000 1.319 385 W HN 0.777 nan 8.180 nan 0.000 0.366 386 Q N 3.242 123.080 119.800 0.064 0.000 2.455 386 Q HA -0.128 4.209 4.340 -0.005 0.000 0.343 386 Q C 0.338 176.398 176.000 0.099 0.000 1.458 386 Q CA 1.585 57.426 55.803 0.064 0.000 0.923 386 Q CB -0.985 27.808 28.738 0.091 0.000 1.149 386 Q HN 0.964 nan 8.270 nan 0.000 0.357 387 G N -0.484 108.361 108.800 0.076 0.000 2.781 387 G HA2 0.055 4.012 3.960 -0.005 0.000 0.683 387 G HA3 0.055 4.012 3.960 -0.005 0.000 0.683 387 G C -0.195 174.766 174.900 0.102 0.000 1.390 387 G CA -0.294 44.853 45.100 0.077 0.000 0.850 387 G HN 1.344 nan 8.290 nan 0.000 0.557 388 A N 1.035 123.906 122.820 0.085 0.000 2.409 388 A HA 0.755 5.072 4.320 -0.005 0.000 0.267 388 A C 0.818 178.445 177.584 0.071 0.000 1.127 388 A CA 0.468 52.559 52.037 0.090 0.000 0.795 388 A CB 0.364 19.418 19.000 0.091 0.000 1.061 388 A HN 0.869 nan 8.150 nan 0.000 0.502 389 R N 1.564 122.101 120.500 0.061 0.000 2.604 389 R HA 0.419 4.756 4.340 -0.005 0.000 0.281 389 R C -1.400 174.876 176.300 -0.040 0.000 1.020 389 R CA -0.902 55.215 56.100 0.028 0.000 0.899 389 R CB 2.240 32.581 30.300 0.067 0.000 1.205 389 R HN 0.493 nan 8.270 nan 0.000 0.450 390 V N 4.625 124.486 119.914 -0.089 0.000 2.450 390 V HA 0.025 4.142 4.120 -0.005 0.000 0.281 390 V C 0.428 176.446 176.094 -0.127 0.000 1.019 390 V CA 0.502 62.661 62.300 -0.236 0.000 1.062 390 V CB -0.736 30.962 31.823 -0.209 0.000 0.979 390 V HN 0.806 nan 8.190 nan 0.000 0.477 391 F N 3.058 122.932 119.950 -0.126 0.000 3.006 391 F HA -0.233 4.293 4.527 -0.002 0.000 0.289 391 F C 1.691 177.404 175.800 -0.145 0.000 0.772 391 F CA 1.402 59.321 58.000 -0.135 0.000 1.162 391 F CB -1.858 37.068 39.000 -0.122 0.000 1.382 391 F HN 0.933 nan 8.300 nan 0.000 0.406 392 G N -1.798 107.005 108.800 0.005 0.000 2.179 392 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.260 392 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.260 392 G C 0.695 175.555 174.900 -0.066 0.000 0.977 392 G CA 0.320 45.386 45.100 -0.056 0.000 0.641 392 G HN 0.653 nan 8.290 nan 0.000 0.533 393 V N -0.519 119.405 119.914 0.016 0.000 2.602 393 V HA 0.495 4.612 4.120 -0.005 0.000 0.235 393 V C 1.094 177.222 176.094 0.057 0.000 1.087 393 V CA 1.312 63.642 62.300 0.049 0.000 1.117 393 V CB 0.006 31.912 31.823 0.139 0.000 0.820 393 V HN 0.356 nan 8.190 nan 0.000 0.490 394 L N 0.846 122.095 121.223 0.043 0.000 2.282 394 L HA 0.705 5.042 4.340 -0.005 0.000 0.288 394 L C 0.724 177.580 176.870 -0.023 0.000 1.033 394 L CA -0.078 54.753 54.840 -0.016 0.000 0.807 394 L CB 1.202 43.236 42.059 -0.042 0.000 1.209 394 L HN 0.156 nan 8.230 nan 0.000 0.423 395 A N 7.105 129.909 122.820 -0.027 0.000 2.412 395 A HA 0.396 4.713 4.320 -0.005 0.000 0.253 395 A C 0.197 177.787 177.584 0.009 0.000 1.334 395 A CA 0.108 52.150 52.037 0.008 0.000 0.929 395 A CB -0.943 18.074 19.000 0.028 0.000 0.983 395 A HN 0.759 nan 8.150 nan 0.000 0.508 396 M N -3.464 116.132 119.600 -0.006 0.000 2.569 396 M HA 0.477 4.954 4.480 -0.005 0.000 0.279 396 M C 0.197 176.512 176.300 0.025 0.000 1.253 396 M CA -0.158 55.164 55.300 0.037 0.000 0.867 396 M CB 1.775 34.416 32.600 0.067 0.000 1.727 396 M HN 0.065 nan 8.290 nan 0.000 0.467 397 S N -0.392 115.339 115.700 0.051 0.000 2.517 397 S HA 0.390 4.857 4.470 -0.005 0.000 0.214 397 S C 0.410 174.997 174.600 -0.022 0.000 0.991 397 S CA -0.415 57.791 58.200 0.009 0.000 0.906 397 S CB 0.055 63.268 63.200 0.021 0.000 0.789 397 S HN 0.793 nan 8.310 nan 0.000 0.513 398 R N 0.774 121.270 120.500 -0.007 0.000 2.740 398 R HA 0.712 5.049 4.340 -0.005 0.000 0.273 398 R C -1.308 175.040 176.300 0.081 0.000 0.998 398 R CA -0.209 55.866 56.100 -0.041 0.000 0.900 398 R CB 2.210 32.329 30.300 -0.301 0.000 1.223 398 R HN 0.386 nan 8.270 nan 0.000 0.466 399 S N 0.949 116.712 115.700 0.104 0.000 2.615 399 S HA 0.472 4.939 4.470 -0.005 0.000 0.268 399 S C -1.150 173.537 174.600 0.145 0.000 1.146 399 S CA -0.997 57.308 58.200 0.175 0.000 0.818 399 S CB 1.116 64.462 63.200 0.243 0.000 1.111 399 S HN 0.333 nan 8.310 nan 0.000 0.465 400 I N 2.473 123.122 120.570 0.131 0.000 2.342 400 I HA 0.673 4.840 4.170 -0.005 0.000 0.291 400 I C 1.462 177.606 176.117 0.045 0.000 1.010 400 I CA 1.475 62.817 61.300 0.070 0.000 1.308 400 I CB -0.014 37.995 38.000 0.016 0.000 1.400 400 I HN 1.407 nan 8.210 nan 0.000 0.488 401 G N 6.229 115.050 108.800 0.035 0.000 2.481 401 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.230 401 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.230 401 G C -0.141 174.793 174.900 0.056 0.000 1.210 401 G CA -0.128 44.986 45.100 0.023 0.000 0.936 401 G HN 0.634 nan 8.290 nan 0.000 0.583 402 D N -0.105 120.350 120.400 0.092 0.000 2.708 402 D HA -0.178 4.459 4.640 -0.005 0.000 0.236 402 D C 1.732 178.050 176.300 0.030 0.000 1.146 402 D CA 1.338 55.411 54.000 0.122 0.000 0.662 402 D CB -0.523 40.356 40.800 0.132 0.000 1.059 402 D HN 0.697 nan 8.370 nan 0.000 0.428 403 R N -0.491 120.048 120.500 0.066 0.000 2.190 403 R HA -0.270 4.067 4.340 -0.005 0.000 0.255 403 R C 2.343 178.671 176.300 0.047 0.000 1.143 403 R CA 2.482 58.609 56.100 0.045 0.000 0.965 403 R CB -0.654 29.686 30.300 0.066 0.000 0.889 403 R HN 0.654 nan 8.270 nan 0.000 0.448 404 Y N -0.656 119.668 120.300 0.039 0.000 2.497 404 Y HA -0.007 4.540 4.550 -0.006 0.000 0.292 404 Y C 1.409 177.368 175.900 0.098 0.000 1.137 404 Y CA 0.799 58.926 58.100 0.044 0.000 1.285 404 Y CB -0.266 38.211 38.460 0.027 0.000 0.991 404 Y HN -0.021 nan 8.280 nan 0.000 0.556 405 L N 1.010 121.888 121.223 -0.575 0.000 2.628 405 L HA 0.169 4.505 4.340 -0.005 0.000 0.229 405 L C 0.819 177.672 176.870 -0.028 0.000 1.137 405 L CA -0.140 54.529 54.840 -0.285 0.000 0.909 405 L CB -0.158 41.670 42.059 -0.385 0.000 1.137 405 L HN 0.037 nan 8.230 nan 0.000 0.470 406 K N 2.535 122.877 120.400 -0.097 0.000 2.401 406 K HA 0.068 4.385 4.320 -0.005 0.000 0.278 406 K C -1.669 174.705 176.600 -0.378 0.000 1.018 406 K CA -0.954 55.233 56.287 -0.166 0.000 0.981 406 K CB 0.875 33.312 32.500 -0.104 0.000 0.933 406 K HN -0.160 nan 8.250 nan 0.000 0.477 407 P HA 0.080 nan 4.420 nan 0.000 0.262 407 P C -0.443 176.622 177.300 -0.392 0.000 1.651 407 P CA 0.060 62.913 63.100 -0.411 0.000 1.119 407 P CB 0.074 31.575 31.700 -0.332 0.000 1.552 408 Y N 0.495 120.777 120.300 -0.030 0.000 2.269 408 Y HA -0.002 4.544 4.550 -0.007 0.000 0.294 408 Y C 1.646 177.495 175.900 -0.086 0.000 1.120 408 Y CA 0.096 58.155 58.100 -0.070 0.000 1.159 408 Y CB -0.407 37.997 38.460 -0.094 0.000 1.024 408 Y HN -0.181 nan 8.280 nan 0.000 0.532 409 V N 2.024 121.970 119.914 0.053 0.000 2.333 409 V HA 0.426 4.543 4.120 -0.005 0.000 0.274 409 V C -0.218 175.867 176.094 -0.015 0.000 1.028 409 V CA -1.208 61.093 62.300 0.003 0.000 0.851 409 V CB 0.226 32.049 31.823 -0.000 0.000 1.000 409 V HN 0.193 nan 8.190 nan 0.000 0.456 410 I N 3.684 124.239 120.570 -0.025 0.000 2.750 410 I HA 0.732 4.899 4.170 -0.005 0.000 0.308 410 I C -2.399 173.727 176.117 0.014 0.000 1.016 410 I CA -2.765 58.524 61.300 -0.018 0.000 1.098 410 I CB 1.714 39.695 38.000 -0.032 0.000 1.279 410 I HN 0.393 nan 8.210 nan 0.000 0.454 411 P HA 0.168 nan 4.420 nan 0.000 0.254 411 P C 0.015 177.427 177.300 0.186 0.000 1.494 411 P CA 0.184 63.367 63.100 0.139 0.000 0.961 411 P CB 0.050 31.839 31.700 0.149 0.000 1.493 412 E N 2.912 123.157 120.200 0.075 0.000 2.217 412 E HA 0.183 4.530 4.350 -0.005 0.000 0.279 412 E C -1.994 174.616 176.600 0.017 0.000 1.068 412 E CA -2.348 54.081 56.400 0.048 0.000 0.882 412 E CB 0.775 30.479 29.700 0.007 0.000 1.039 412 E HN 0.142 nan 8.360 nan 0.000 0.418 413 P HA 0.057 nan 4.420 nan 0.000 0.276 413 P C -0.832 176.461 177.300 -0.011 0.000 1.252 413 P CA -0.183 62.859 63.100 -0.096 0.000 0.802 413 P CB 0.832 32.166 31.700 -0.610 0.000 1.035 414 E N 0.665 120.908 120.200 0.071 0.000 2.197 414 E HA 0.378 4.725 4.350 -0.005 0.000 0.281 414 E C -1.338 175.226 176.600 -0.060 0.000 0.995 414 E CA -0.765 55.662 56.400 0.044 0.000 0.808 414 E CB 1.032 30.775 29.700 0.073 0.000 1.093 414 E HN 0.109 nan 8.360 nan 0.000 0.394 415 V N 3.869 123.765 119.914 -0.029 0.000 2.487 415 V HA 0.345 4.462 4.120 -0.005 0.000 0.298 415 V C -0.156 175.957 176.094 0.031 0.000 1.028 415 V CA -0.666 61.614 62.300 -0.032 0.000 0.860 415 V CB 1.821 33.679 31.823 0.060 0.000 0.991 415 V HN 0.850 nan 8.190 nan 0.000 0.427 416 T N 1.778 116.337 114.554 0.008 0.000 2.841 416 T HA 0.715 5.062 4.350 -0.005 0.000 0.283 416 T C -1.039 173.728 174.700 0.112 0.000 1.000 416 T CA -0.486 61.647 62.100 0.054 0.000 0.977 416 T CB 1.578 70.440 68.868 -0.010 0.000 0.979 416 T HN 0.372 nan 8.240 nan 0.000 0.446 417 F N 3.816 123.764 119.950 -0.004 0.000 2.402 417 F HA 0.714 5.237 4.527 -0.005 0.000 0.355 417 F C -0.647 175.183 175.800 0.049 0.000 1.123 417 F CA -1.220 56.785 58.000 0.009 0.000 1.021 417 F CB 1.741 40.784 39.000 0.072 0.000 1.160 417 F HN 0.632 nan 8.300 nan 0.000 0.451 418 M N 10.524 129.874 119.600 -0.418 0.000 2.106 418 M HA 0.438 4.915 4.480 -0.005 0.000 0.288 418 M C -2.754 173.319 176.300 -0.379 0.000 0.941 418 M CA -2.766 52.366 55.300 -0.279 0.000 0.934 418 M CB 1.618 34.111 32.600 -0.177 0.000 1.551 418 M HN 0.181 nan 8.290 nan 0.000 0.437 419 P HA 0.205 nan 4.420 nan 0.000 0.276 419 P C -0.838 176.232 177.300 -0.382 0.000 1.230 419 P CA -0.068 62.657 63.100 -0.624 0.000 0.776 419 P CB 0.735 32.168 31.700 -0.446 0.000 0.888 420 R N 1.092 121.361 120.500 -0.384 0.000 2.774 420 R HA 0.427 4.764 4.340 -0.005 0.000 0.269 420 R C 0.646 176.846 176.300 -0.167 0.000 1.068 420 R CA 0.067 56.036 56.100 -0.219 0.000 1.180 420 R CB 0.220 30.418 30.300 -0.169 0.000 1.077 420 R HN 0.522 nan 8.270 nan 0.000 0.513 421 S N -0.921 114.706 115.700 -0.122 0.000 2.564 421 S HA 0.256 4.723 4.470 -0.005 0.000 0.274 421 S C 0.559 175.109 174.600 -0.084 0.000 1.124 421 S CA -0.867 57.274 58.200 -0.098 0.000 0.869 421 S CB 1.747 64.890 63.200 -0.095 0.000 1.105 421 S HN 0.629 nan 8.310 nan 0.000 0.472 422 R N 0.989 121.446 120.500 -0.071 0.000 2.193 422 R HA -0.021 4.316 4.340 -0.005 0.000 0.229 422 R C 0.760 177.013 176.300 -0.078 0.000 1.110 422 R CA 1.094 57.156 56.100 -0.064 0.000 0.988 422 R CB -0.094 30.175 30.300 -0.051 0.000 0.871 422 R HN 0.608 nan 8.270 nan 0.000 0.458 423 E N 0.783 120.929 120.200 -0.089 0.000 2.482 423 E HA -0.024 4.323 4.350 -0.005 0.000 0.196 423 E C -0.225 176.290 176.600 -0.141 0.000 1.047 423 E CA 0.508 56.840 56.400 -0.114 0.000 0.869 423 E CB -0.136 29.498 29.700 -0.109 0.000 0.836 423 E HN 0.249 nan 8.360 nan 0.000 0.520 424 D N 1.150 121.480 120.400 -0.117 0.000 2.350 424 D HA 0.041 4.678 4.640 -0.005 0.000 0.249 424 D C 1.133 177.365 176.300 -0.112 0.000 1.119 424 D CA 0.127 54.058 54.000 -0.114 0.000 0.886 424 D CB 1.360 42.107 40.800 -0.089 0.000 1.195 424 D HN -0.055 nan 8.370 nan 0.000 0.437 425 E N 0.237 120.371 120.200 -0.109 0.000 2.207 425 E HA 0.108 4.455 4.350 -0.005 0.000 0.197 425 E C 0.648 177.248 176.600 -0.000 0.000 0.914 425 E CA 0.551 56.908 56.400 -0.072 0.000 0.914 425 E CB 0.421 30.050 29.700 -0.120 0.000 0.893 425 E HN 0.660 nan 8.360 nan 0.000 0.479 426 C N -0.443 118.891 119.300 0.058 0.000 3.312 426 C HA 0.736 5.193 4.460 -0.005 0.000 0.332 426 C C -1.402 173.596 174.990 0.013 0.000 1.340 426 C CA -1.394 57.638 59.018 0.023 0.000 1.265 426 C CB 0.513 28.276 27.740 0.039 0.000 1.563 426 C HN 0.254 nan 8.230 nan 0.000 0.471 427 L N 1.585 122.771 121.223 -0.060 0.000 2.333 427 L HA 0.844 5.181 4.340 -0.005 0.000 0.280 427 L C -0.865 175.948 176.870 -0.095 0.000 1.004 427 L CA -0.747 54.041 54.840 -0.085 0.000 0.820 427 L CB 1.051 43.017 42.059 -0.154 0.000 1.247 427 L HN 0.763 nan 8.230 nan 0.000 0.416 428 I N 6.070 126.626 120.570 -0.023 0.000 2.389 428 I HA 0.388 4.555 4.170 -0.005 0.000 0.288 428 I C -0.833 175.337 176.117 0.089 0.000 0.999 428 I CA -0.440 60.872 61.300 0.020 0.000 1.129 428 I CB 1.473 39.524 38.000 0.086 0.000 1.288 428 I HN 0.408 nan 8.210 nan 0.000 0.444 429 L N 6.353 127.584 121.223 0.013 0.000 2.313 429 L HA 0.886 5.223 4.340 -0.005 0.000 0.283 429 L C -0.136 176.772 176.870 0.063 0.000 1.013 429 L CA -0.488 54.383 54.840 0.053 0.000 0.816 429 L CB 1.582 43.605 42.059 -0.059 0.000 1.236 429 L HN 0.709 nan 8.230 nan 0.000 0.419 430 A N 1.892 124.842 122.820 0.216 0.000 2.606 430 A HA 0.700 5.017 4.320 -0.005 0.000 0.293 430 A C -0.322 177.357 177.584 0.159 0.000 1.082 430 A CA -0.500 51.554 52.037 0.027 0.000 0.685 430 A CB 1.924 20.657 19.000 -0.445 0.000 1.284 430 A HN 0.690 nan 8.150 nan 0.000 0.408 431 S N 0.114 115.815 115.700 0.001 0.000 2.614 431 S HA 0.318 4.785 4.470 -0.005 0.000 0.265 431 S C 0.545 175.168 174.600 0.038 0.000 1.303 431 S CA 0.455 58.697 58.200 0.069 0.000 1.000 431 S CB 0.755 63.984 63.200 0.047 0.000 0.935 431 S HN 0.889 nan 8.310 nan 0.000 0.551 432 D N 0.226 120.719 120.400 0.155 0.000 2.371 432 D HA 0.034 4.671 4.640 -0.005 0.000 0.221 432 D C 1.684 178.005 176.300 0.035 0.000 0.986 432 D CA 0.871 54.977 54.000 0.178 0.000 0.899 432 D CB -1.039 39.873 40.800 0.188 0.000 0.902 432 D HN 0.678 nan 8.370 nan 0.000 0.530 433 G N 0.585 109.373 108.800 -0.020 0.000 2.462 433 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.220 433 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.220 433 G C 1.369 176.187 174.900 -0.138 0.000 1.121 433 G CA 0.684 45.751 45.100 -0.056 0.000 0.758 433 G HN 0.360 nan 8.290 nan 0.000 0.559 434 L N -1.083 119.968 121.223 -0.286 0.000 2.189 434 L HA 0.183 4.520 4.340 -0.005 0.000 0.199 434 L C 2.517 179.187 176.870 -0.333 0.000 1.074 434 L CA 0.882 55.461 54.840 -0.435 0.000 0.783 434 L CB -0.663 40.926 42.059 -0.783 0.000 0.955 434 L HN 0.452 nan 8.230 nan 0.000 0.460 435 W N 0.911 122.191 121.300 -0.033 0.000 2.364 435 W HA -0.186 4.470 4.660 -0.006 0.000 0.281 435 W C 1.958 178.462 176.519 -0.026 0.000 1.219 435 W CA 0.334 57.658 57.345 -0.034 0.000 1.220 435 W CB -0.373 29.068 29.460 -0.033 0.000 1.127 435 W HN 0.237 nan 8.180 nan 0.000 0.556 436 D N -0.000 120.486 120.400 0.145 0.000 2.310 436 D HA -0.114 4.523 4.640 -0.005 0.000 0.212 436 D C 2.068 178.398 176.300 0.051 0.000 0.965 436 D CA 1.550 55.604 54.000 0.091 0.000 0.879 436 D CB -0.176 40.660 40.800 0.060 0.000 0.921 436 D HN 0.305 nan 8.370 nan 0.000 0.510 437 V N -3.801 116.127 119.914 0.023 0.000 3.477 437 V HA 0.385 4.502 4.120 -0.005 0.000 0.297 437 V C 0.416 176.508 176.094 -0.003 0.000 1.433 437 V CA -0.241 62.058 62.300 -0.003 0.000 1.052 437 V CB 0.119 31.922 31.823 -0.033 0.000 0.895 437 V HN -0.135 nan 8.190 nan 0.000 0.438 438 M N 2.828 122.444 119.600 0.026 0.000 2.433 438 M HA 0.431 4.908 4.480 -0.005 0.000 0.290 438 M C -0.917 175.467 176.300 0.140 0.000 1.173 438 M CA -0.348 54.974 55.300 0.037 0.000 0.905 438 M CB 2.707 35.288 32.600 -0.032 0.000 1.692 438 M HN 0.426 nan 8.290 nan 0.000 0.462 439 N N 1.355 120.117 118.700 0.102 0.000 2.463 439 N HA 0.242 4.979 4.740 -0.005 0.000 0.270 439 N C -0.252 175.347 175.510 0.147 0.000 1.205 439 N CA -0.504 52.615 53.050 0.114 0.000 0.974 439 N CB 0.799 39.310 38.487 0.040 0.000 1.197 439 N HN 0.588 nan 8.380 nan 0.000 0.504 440 N N 0.696 119.444 118.700 0.080 0.000 2.061 440 N HA -0.232 4.505 4.740 -0.005 0.000 0.193 440 N C 1.521 177.020 175.510 -0.018 0.000 1.030 440 N CA 1.516 54.580 53.050 0.024 0.000 0.856 440 N CB -0.507 37.902 38.487 -0.129 0.000 1.023 440 N HN 0.678 nan 8.380 nan 0.000 0.424 441 Q N 1.253 121.027 119.800 -0.043 0.000 2.046 441 Q HA -0.137 4.200 4.340 -0.005 0.000 0.200 441 Q C 1.839 177.756 176.000 -0.138 0.000 0.975 441 Q CA 1.718 57.463 55.803 -0.096 0.000 0.836 441 Q CB -0.155 28.559 28.738 -0.040 0.000 0.896 441 Q HN 0.639 nan 8.270 nan 0.000 0.428 442 E N -1.113 119.048 120.200 -0.065 0.000 2.106 442 E HA -0.129 4.217 4.350 -0.005 0.000 0.192 442 E C 1.876 178.428 176.600 -0.080 0.000 0.984 442 E CA 1.357 57.721 56.400 -0.061 0.000 0.806 442 E CB -0.332 29.355 29.700 -0.022 0.000 0.750 442 E HN 0.205 nan 8.360 nan 0.000 0.458 443 V N 1.375 121.261 119.914 -0.047 0.000 2.295 443 V HA -0.307 3.809 4.120 -0.005 0.000 0.246 443 V C 2.603 178.618 176.094 -0.131 0.000 1.049 443 V CA 1.806 64.075 62.300 -0.051 0.000 1.024 443 V CB -0.459 31.395 31.823 0.053 0.000 0.648 443 V HN 0.556 nan 8.190 nan 0.000 0.447 444 C N -0.260 118.878 119.300 -0.270 0.000 2.462 444 C HA -0.126 4.330 4.460 -0.005 0.000 0.278 444 C C 2.651 177.244 174.990 -0.663 0.000 1.253 444 C CA 0.867 59.544 59.018 -0.568 0.000 1.713 444 C CB -1.023 26.050 27.740 -1.111 0.000 2.049 444 C HN 0.630 nan 8.230 nan 0.000 0.477 445 E N 0.690 120.501 120.200 -0.648 0.000 2.070 445 E HA -0.238 4.109 4.350 -0.005 0.000 0.197 445 E C 1.877 178.447 176.600 -0.051 0.000 1.004 445 E CA 1.402 57.679 56.400 -0.204 0.000 0.805 445 E CB -0.232 29.410 29.700 -0.096 0.000 0.744 445 E HN 0.499 nan 8.360 nan 0.000 0.451 446 I N 1.171 121.710 120.570 -0.052 0.000 2.179 446 I HA -0.252 3.915 4.170 -0.005 0.000 0.242 446 I C 2.352 178.486 176.117 0.029 0.000 1.088 446 I CA 1.321 62.641 61.300 0.032 0.000 1.357 446 I CB -1.133 36.915 38.000 0.080 0.000 1.051 446 I HN 0.046 nan 8.210 nan 0.000 0.409 447 A N 0.215 123.028 122.820 -0.012 0.000 1.845 447 A HA -0.252 4.064 4.320 -0.005 0.000 0.215 447 A C 2.568 180.166 177.584 0.023 0.000 1.195 447 A CA 2.003 54.039 52.037 -0.001 0.000 0.616 447 A CB -0.736 18.246 19.000 -0.029 0.000 0.832 447 A HN 0.360 nan 8.150 nan 0.000 0.443 448 R N -0.704 119.836 120.500 0.067 0.000 2.096 448 R HA -0.176 4.160 4.340 -0.005 0.000 0.240 448 R C 2.486 178.825 176.300 0.065 0.000 1.139 448 R CA 1.766 57.935 56.100 0.115 0.000 0.952 448 R CB -0.345 30.119 30.300 0.273 0.000 0.854 448 R HN 0.507 nan 8.270 nan 0.000 0.436 449 R N -0.014 120.519 120.500 0.054 0.000 2.091 449 R HA -0.145 4.192 4.340 -0.005 0.000 0.238 449 R C 2.309 178.604 176.300 -0.007 0.000 1.136 449 R CA 1.434 57.547 56.100 0.022 0.000 0.959 449 R CB -0.189 30.116 30.300 0.010 0.000 0.856 449 R HN 0.113 nan 8.270 nan 0.000 0.437 450 R N 0.840 121.322 120.500 -0.030 0.000 2.090 450 R HA -0.000 4.337 4.340 -0.005 0.000 0.228 450 R C 2.174 178.501 176.300 0.045 0.000 1.110 450 R CA 0.978 57.041 56.100 -0.062 0.000 0.973 450 R CB -0.587 29.648 30.300 -0.108 0.000 0.869 450 R HN 0.319 nan 8.270 nan 0.000 0.440 451 I N 0.623 121.224 120.570 0.052 0.000 2.113 451 I HA -0.335 3.832 4.170 -0.005 0.000 0.238 451 I C 2.254 178.476 176.117 0.175 0.000 1.070 451 I CA 1.228 62.588 61.300 0.100 0.000 1.332 451 I CB -0.327 37.683 38.000 0.016 0.000 1.044 451 I HN 0.097 nan 8.210 nan 0.000 0.402 452 L N -0.171 121.101 121.223 0.081 0.000 1.990 452 L HA -0.295 4.042 4.340 -0.005 0.000 0.213 452 L C 2.726 179.664 176.870 0.114 0.000 1.072 452 L CA 1.682 56.569 54.840 0.078 0.000 0.755 452 L CB -0.540 41.537 42.059 0.030 0.000 0.889 452 L HN 0.281 nan 8.230 nan 0.000 0.432 453 M N -1.959 117.686 119.600 0.074 0.000 2.106 453 M HA -0.292 4.185 4.480 -0.005 0.000 0.259 453 M C 2.179 178.516 176.300 0.062 0.000 1.068 453 M CA 2.073 57.395 55.300 0.037 0.000 1.100 453 M CB -0.628 31.964 32.600 -0.013 0.000 1.351 453 M HN 0.347 nan 8.290 nan 0.000 0.404 454 W N 0.169 121.472 121.300 0.004 0.000 2.388 454 W HA -0.157 4.500 4.660 -0.005 0.000 0.294 454 W C 1.542 178.062 176.519 0.002 0.000 1.212 454 W CA 1.493 58.837 57.345 -0.001 0.000 1.271 454 W CB -0.134 29.333 29.460 0.011 0.000 1.126 454 W HN 0.209 nan 8.180 nan 0.000 0.535 455 H N -0.469 118.727 119.070 0.210 0.000 2.669 455 H HA 0.090 4.643 4.556 -0.005 0.000 0.297 455 H C 1.752 177.066 175.328 -0.023 0.000 1.071 455 H CA 0.781 56.892 56.048 0.106 0.000 1.182 455 H CB -0.047 29.795 29.762 0.133 0.000 1.343 455 H HN 0.046 nan 8.280 nan 0.000 0.582 456 K N 0.021 120.415 120.400 -0.010 0.000 2.380 456 K HA 0.054 4.371 4.320 -0.005 0.000 0.200 456 K C 1.145 177.660 176.600 -0.142 0.000 1.201 456 K CA 0.319 56.576 56.287 -0.050 0.000 0.916 456 K CB 0.596 33.080 32.500 -0.028 0.000 1.187 456 K HN 0.141 nan 8.250 nan 0.000 0.498 457 K N 0.478 120.733 120.400 -0.243 0.000 2.076 457 K HA 0.042 4.359 4.320 -0.005 0.000 0.204 457 K C 1.719 178.072 176.600 -0.413 0.000 1.051 457 K CA 1.103 57.204 56.287 -0.309 0.000 0.949 457 K CB 0.096 32.383 32.500 -0.355 0.000 0.726 457 K HN 0.121 nan 8.250 nan 0.000 0.443 458 N N -1.189 117.118 118.700 -0.655 0.000 2.523 458 N HA 0.031 4.768 4.740 -0.005 0.000 0.209 458 N C 1.431 176.666 175.510 -0.458 0.000 1.039 458 N CA 1.272 53.853 53.050 -0.781 0.000 1.002 458 N CB 0.857 38.245 38.487 -1.833 0.000 1.270 458 N HN 0.310 nan 8.380 nan 0.000 0.481 459 G N 0.954 109.506 108.800 -0.413 0.000 2.345 459 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.218 459 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.218 459 G C 0.682 175.517 174.900 -0.107 0.000 1.058 459 G CA 0.635 45.620 45.100 -0.193 0.000 0.632 459 G HN 0.702 nan 8.290 nan 0.000 0.508 460 A N 2.380 125.167 122.820 -0.055 0.000 3.559 460 A HA 0.676 4.993 4.320 -0.005 0.000 0.145 460 A C -0.484 177.126 177.584 0.043 0.000 1.506 460 A CA 1.076 53.122 52.037 0.016 0.000 1.065 460 A CB -1.061 17.957 19.000 0.031 0.000 1.485 460 A HN 0.549 nan 8.150 nan 0.000 0.698 461 P HA 0.274 nan 4.420 nan 0.000 0.275 461 P C -2.484 174.841 177.300 0.043 0.000 1.270 461 P CA -0.845 62.290 63.100 0.058 0.000 0.791 461 P CB -0.849 30.868 31.700 0.028 0.000 1.089 462 P HA 0.114 nan 4.420 nan 0.000 0.276 462 P C 0.647 177.970 177.300 0.038 0.000 1.252 462 P CA -0.412 62.709 63.100 0.034 0.000 0.802 462 P CB 0.592 32.309 31.700 0.028 0.000 1.035 463 L N 1.018 122.266 121.223 0.041 0.000 2.551 463 L HA 0.000 4.337 4.340 -0.005 0.000 0.228 463 L C 2.273 179.172 176.870 0.047 0.000 1.153 463 L CA 1.320 56.189 54.840 0.049 0.000 0.851 463 L CB -1.786 40.304 42.059 0.052 0.000 0.959 463 L HN 0.486 nan 8.230 nan 0.000 0.451 464 A N -0.728 122.116 122.820 0.039 0.000 1.917 464 A HA -0.205 4.112 4.320 -0.005 0.000 0.219 464 A C 2.177 179.785 177.584 0.040 0.000 1.182 464 A CA 2.038 54.097 52.037 0.037 0.000 0.633 464 A CB -0.277 18.741 19.000 0.030 0.000 0.819 464 A HN 0.590 nan 8.150 nan 0.000 0.448 465 E N -1.284 118.937 120.200 0.035 0.000 2.340 465 E HA 0.046 4.393 4.350 -0.005 0.000 0.198 465 E C 0.688 177.312 176.600 0.041 0.000 0.961 465 E CA -0.391 56.028 56.400 0.031 0.000 0.905 465 E CB 0.099 29.804 29.700 0.008 0.000 0.884 465 E HN 0.429 nan 8.360 nan 0.000 0.491 466 R N 0.526 121.052 120.500 0.043 0.000 2.473 466 R HA 0.036 4.373 4.340 -0.005 0.000 0.315 466 R C 0.713 177.073 176.300 0.099 0.000 0.972 466 R CA 1.114 57.243 56.100 0.048 0.000 1.047 466 R CB -0.061 30.271 30.300 0.053 0.000 0.932 466 R HN 0.369 nan 8.270 nan 0.000 0.411 467 G N 3.242 112.105 108.800 0.106 0.000 2.218 467 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.216 467 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.216 467 G C 0.752 175.823 174.900 0.285 0.000 0.994 467 G CA 0.236 45.450 45.100 0.191 0.000 0.637 467 G HN 0.531 nan 8.290 nan 0.000 0.505 468 K N 0.552 121.093 120.400 0.235 0.000 2.370 468 K HA 0.474 4.791 4.320 -0.005 0.000 0.194 468 K C 1.431 178.189 176.600 0.263 0.000 1.070 468 K CA 1.312 57.761 56.287 0.271 0.000 0.998 468 K CB 0.332 32.957 32.500 0.207 0.000 0.911 468 K HN 0.629 nan 8.250 nan 0.000 0.533 469 G N 0.124 109.005 108.800 0.135 0.000 3.016 469 G HA2 0.426 4.383 3.960 -0.005 0.000 0.270 469 G HA3 0.426 4.383 3.960 -0.005 0.000 0.270 469 G C -0.438 174.205 174.900 -0.429 0.000 1.352 469 G CA -0.899 44.211 45.100 0.017 0.000 1.060 469 G HN 0.223 nan 8.290 nan 0.000 0.538 470 I N -1.487 118.636 120.570 -0.745 0.000 2.872 470 I HA 0.246 4.413 4.170 -0.005 0.000 0.291 470 I C -0.515 175.173 176.117 -0.715 0.000 1.216 470 I CA -0.288 60.309 61.300 -1.171 0.000 1.424 470 I CB 0.667 38.206 38.000 -0.768 0.000 1.351 470 I HN 0.267 nan 8.210 nan 0.000 0.592 471 D N 6.929 126.907 120.400 -0.704 0.000 2.295 471 D HA 0.284 4.921 4.640 -0.005 0.000 0.248 471 D C -1.492 174.494 176.300 -0.523 0.000 1.154 471 D CA -2.312 51.408 54.000 -0.466 0.000 0.857 471 D CB 1.332 41.929 40.800 -0.338 0.000 1.117 471 D HN 0.333 nan 8.370 nan 0.000 0.468 472 P HA -0.193 nan 4.420 nan 0.000 0.216 472 P C 0.942 177.517 177.300 -1.208 0.000 1.150 472 P CA 1.130 63.701 63.100 -0.881 0.000 0.837 472 P CB 0.130 31.196 31.700 -1.058 0.000 0.786 473 A N -0.220 121.872 122.820 -1.214 0.000 1.873 473 A HA -0.160 4.157 4.320 -0.005 0.000 0.215 473 A C 2.582 179.949 177.584 -0.362 0.000 1.186 473 A CA 1.744 53.337 52.037 -0.740 0.000 0.616 473 A CB -1.717 17.284 19.000 0.001 0.000 0.823 473 A HN 0.221 nan 8.150 nan 0.000 0.442 474 C N -1.089 118.037 119.300 -0.290 0.000 2.401 474 C HA -0.136 4.321 4.460 -0.005 0.000 0.276 474 C C 2.851 177.712 174.990 -0.215 0.000 1.233 474 C CA 1.517 60.413 59.018 -0.204 0.000 1.753 474 C CB -1.159 26.468 27.740 -0.189 0.000 2.029 474 C HN 0.761 nan 8.230 nan 0.000 0.478 475 Q N 1.465 121.085 119.800 -0.300 0.000 2.061 475 Q HA -0.104 4.233 4.340 -0.005 0.000 0.204 475 Q C 2.243 178.136 176.000 -0.178 0.000 0.984 475 Q CA 2.481 58.136 55.803 -0.247 0.000 0.846 475 Q CB -0.580 27.984 28.738 -0.289 0.000 0.902 475 Q HN 0.598 nan 8.270 nan 0.000 0.421 476 A N 0.286 122.975 122.820 -0.217 0.000 1.908 476 A HA -0.101 4.216 4.320 -0.005 0.000 0.218 476 A C 2.302 179.871 177.584 -0.024 0.000 1.181 476 A CA 2.124 54.106 52.037 -0.092 0.000 0.627 476 A CB -1.253 17.723 19.000 -0.040 0.000 0.818 476 A HN 0.540 nan 8.150 nan 0.000 0.445 477 A N -0.250 122.539 122.820 -0.051 0.000 1.933 477 A HA 0.169 4.486 4.320 -0.005 0.000 0.218 477 A C 2.501 180.089 177.584 0.005 0.000 1.175 477 A CA 2.066 54.102 52.037 -0.000 0.000 0.628 477 A CB -0.989 17.994 19.000 -0.027 0.000 0.814 477 A HN 1.060 nan 8.150 nan 0.000 0.444 478 A N 0.175 122.962 122.820 -0.055 0.000 1.877 478 A HA -0.201 4.116 4.320 -0.005 0.000 0.216 478 A C 1.811 179.360 177.584 -0.060 0.000 1.186 478 A CA 1.918 53.907 52.037 -0.080 0.000 0.620 478 A CB -0.620 18.311 19.000 -0.115 0.000 0.822 478 A HN 0.467 nan 8.150 nan 0.000 0.443 479 D N -1.638 118.742 120.400 -0.033 0.000 2.084 479 D HA -0.171 4.466 4.640 -0.005 0.000 0.194 479 D C 1.748 178.067 176.300 0.032 0.000 0.990 479 D CA 1.654 55.648 54.000 -0.011 0.000 0.826 479 D CB -0.571 40.231 40.800 0.004 0.000 0.971 479 D HN 0.620 nan 8.370 nan 0.000 0.453 480 Y N 1.324 121.590 120.300 -0.058 0.000 2.128 480 Y HA -0.215 4.332 4.550 -0.005 0.000 0.284 480 Y C 2.394 178.252 175.900 -0.069 0.000 1.154 480 Y CA 1.345 59.415 58.100 -0.049 0.000 1.149 480 Y CB -0.297 38.143 38.460 -0.032 0.000 0.976 480 Y HN -0.093 nan 8.280 nan 0.000 0.505 481 L N -0.249 120.948 121.223 -0.042 0.000 2.042 481 L HA -0.295 4.042 4.340 -0.005 0.000 0.210 481 L C 2.784 179.531 176.870 -0.205 0.000 1.076 481 L CA 1.762 56.505 54.840 -0.162 0.000 0.749 481 L CB -0.853 41.126 42.059 -0.133 0.000 0.893 481 L HN 0.396 nan 8.230 nan 0.000 0.432 482 S N -0.858 114.745 115.700 -0.161 0.000 2.368 482 S HA -0.210 4.257 4.470 -0.005 0.000 0.225 482 S C 2.042 176.551 174.600 -0.152 0.000 1.030 482 S CA 1.018 59.128 58.200 -0.150 0.000 0.999 482 S CB -0.292 62.840 63.200 -0.114 0.000 0.844 482 S HN 0.188 nan 8.310 nan 0.000 0.459 483 M N 1.032 120.536 119.600 -0.160 0.000 2.086 483 M HA 0.115 4.592 4.480 -0.005 0.000 0.261 483 M C 2.180 178.347 176.300 -0.221 0.000 1.067 483 M CA 0.966 56.166 55.300 -0.166 0.000 1.116 483 M CB -1.681 30.833 32.600 -0.143 0.000 1.348 483 M HN 0.350 nan 8.290 nan 0.000 0.407 484 L N 0.330 121.348 121.223 -0.342 0.000 2.012 484 L HA -0.127 4.210 4.340 -0.005 0.000 0.210 484 L C 2.541 179.291 176.870 -0.200 0.000 1.073 484 L CA 2.183 56.830 54.840 -0.322 0.000 0.748 484 L CB -1.265 40.542 42.059 -0.420 0.000 0.891 484 L HN 0.314 nan 8.230 nan 0.000 0.431 485 A N -1.026 121.682 122.820 -0.188 0.000 1.902 485 A HA -0.191 4.126 4.320 -0.005 0.000 0.217 485 A C 2.302 179.820 177.584 -0.110 0.000 1.181 485 A CA 1.863 53.812 52.037 -0.147 0.000 0.623 485 A CB -0.770 18.132 19.000 -0.165 0.000 0.818 485 A HN 0.445 nan 8.150 nan 0.000 0.443 486 L N -0.918 120.241 121.223 -0.107 0.000 2.017 486 L HA -0.264 4.073 4.340 -0.005 0.000 0.208 486 L C 2.918 179.747 176.870 -0.069 0.000 1.073 486 L CA 1.650 56.444 54.840 -0.077 0.000 0.745 486 L CB -0.696 41.322 42.059 -0.068 0.000 0.894 486 L HN 0.491 nan 8.230 nan 0.000 0.432 487 Q N 0.239 119.988 119.800 -0.085 0.000 2.152 487 Q HA -0.251 4.086 4.340 -0.005 0.000 0.206 487 Q C 1.741 177.704 176.000 -0.061 0.000 0.985 487 Q CA 1.556 57.316 55.803 -0.072 0.000 0.863 487 Q CB -0.117 28.568 28.738 -0.090 0.000 0.904 487 Q HN 0.488 nan 8.270 nan 0.000 0.422 488 K N -0.731 119.628 120.400 -0.069 0.000 2.505 488 K HA 0.094 4.411 4.320 -0.005 0.000 0.192 488 K C 0.575 177.151 176.600 -0.040 0.000 1.025 488 K CA 0.481 56.737 56.287 -0.052 0.000 1.086 488 K CB 0.565 33.030 32.500 -0.058 0.000 0.840 488 K HN 0.334 nan 8.250 nan 0.000 0.514 489 G N 2.002 110.779 108.800 -0.040 0.000 2.165 489 G HA2 -0.248 3.708 3.960 -0.005 0.000 0.226 489 G HA3 -0.248 3.708 3.960 -0.005 0.000 0.226 489 G C -0.064 174.821 174.900 -0.025 0.000 1.035 489 G CA 0.171 45.254 45.100 -0.028 0.000 0.744 489 G HN 0.273 nan 8.290 nan 0.000 0.501 490 S N 0.013 115.692 115.700 -0.035 0.000 2.537 490 S HA 0.399 4.865 4.470 -0.005 0.000 0.286 490 S C 1.419 176.010 174.600 -0.016 0.000 1.299 490 S CA 0.718 58.900 58.200 -0.030 0.000 1.067 490 S CB 0.219 63.389 63.200 -0.050 0.000 0.864 490 S HN 0.631 nan 8.310 nan 0.000 0.494 491 K N 3.055 123.453 120.400 -0.003 0.000 2.681 491 K HA 0.373 4.690 4.320 -0.005 0.000 0.211 491 K C -0.377 176.233 176.600 0.017 0.000 1.075 491 K CA -0.623 55.669 56.287 0.008 0.000 1.141 491 K CB 0.156 32.665 32.500 0.014 0.000 0.896 491 K HN 0.394 nan 8.250 nan 0.000 0.470 492 D N 0.915 121.321 120.400 0.010 0.000 2.592 492 D HA 0.211 4.848 4.640 -0.005 0.000 0.263 492 D C -0.975 175.334 176.300 0.015 0.000 1.132 492 D CA -0.736 53.278 54.000 0.022 0.000 0.996 492 D CB 1.724 42.542 40.800 0.031 0.000 1.442 492 D HN 0.114 nan 8.370 nan 0.000 0.486 493 N N -0.045 118.674 118.700 0.032 0.000 2.441 493 N HA 0.242 4.979 4.740 -0.005 0.000 0.251 493 N C -0.436 175.077 175.510 0.006 0.000 1.242 493 N CA 0.229 53.296 53.050 0.030 0.000 0.898 493 N CB 1.010 39.531 38.487 0.057 0.000 1.100 493 N HN 0.230 nan 8.380 nan 0.000 0.443 494 I N 1.090 121.652 120.570 -0.014 0.000 2.439 494 I HA 0.213 4.380 4.170 -0.005 0.000 0.285 494 I C -0.722 175.358 176.117 -0.061 0.000 1.021 494 I CA -0.341 60.923 61.300 -0.060 0.000 1.091 494 I CB 1.682 39.627 38.000 -0.092 0.000 1.242 494 I HN 0.372 nan 8.210 nan 0.000 0.439 495 S N 7.158 122.813 115.700 -0.075 0.000 2.532 495 S HA 0.748 5.215 4.470 -0.005 0.000 0.299 495 S C -0.588 173.925 174.600 -0.145 0.000 1.105 495 S CA -0.502 57.651 58.200 -0.079 0.000 1.018 495 S CB 1.605 64.811 63.200 0.011 0.000 1.021 495 S HN 0.372 nan 8.310 nan 0.000 0.483 496 I N 3.393 123.852 120.570 -0.185 0.000 2.644 496 I HA 0.463 4.630 4.170 -0.005 0.000 0.291 496 I C -1.473 174.528 176.117 -0.194 0.000 1.180 496 I CA -0.775 60.406 61.300 -0.199 0.000 1.040 496 I CB 1.828 39.693 38.000 -0.224 0.000 1.255 496 I HN 0.354 nan 8.210 nan 0.000 0.422 497 I N 6.227 126.706 120.570 -0.152 0.000 2.436 497 I HA 0.435 4.602 4.170 -0.005 0.000 0.289 497 I C -0.197 175.846 176.117 -0.123 0.000 1.010 497 I CA -0.947 60.278 61.300 -0.125 0.000 1.098 497 I CB 1.874 39.812 38.000 -0.104 0.000 1.266 497 I HN 0.152 nan 8.210 nan 0.000 0.434 498 V N 7.473 127.326 119.914 -0.102 0.000 2.417 498 V HA 0.504 4.621 4.120 -0.005 0.000 0.291 498 V C -0.084 175.947 176.094 -0.106 0.000 1.024 498 V CA -0.496 61.743 62.300 -0.102 0.000 0.861 498 V CB 2.004 33.775 31.823 -0.087 0.000 0.985 498 V HN 0.440 nan 8.190 nan 0.000 0.436 499 I N 3.839 124.313 120.570 -0.160 0.000 2.418 499 I HA 0.388 4.555 4.170 -0.005 0.000 0.287 499 I C -0.339 175.710 176.117 -0.114 0.000 1.008 499 I CA -0.255 60.932 61.300 -0.188 0.000 1.104 499 I CB 1.804 39.546 38.000 -0.430 0.000 1.264 499 I HN 0.474 nan 8.210 nan 0.000 0.438 500 D N 6.178 126.535 120.400 -0.072 0.000 2.295 500 D HA 0.271 4.908 4.640 -0.005 0.000 0.248 500 D C 0.467 176.734 176.300 -0.056 0.000 1.154 500 D CA 0.066 54.029 54.000 -0.061 0.000 0.857 500 D CB 1.274 42.036 40.800 -0.063 0.000 1.117 500 D HN 0.463 nan 8.370 nan 0.000 0.468 501 L N 2.473 123.663 121.223 -0.056 0.000 2.585 501 L HA 0.150 4.487 4.340 -0.005 0.000 0.226 501 L C 0.905 177.747 176.870 -0.047 0.000 1.113 501 L CA -0.020 54.789 54.840 -0.051 0.000 0.876 501 L CB -0.016 42.008 42.059 -0.058 0.000 1.072 501 L HN 0.096 nan 8.230 nan 0.000 0.468 502 K N 0.885 121.252 120.400 -0.055 0.000 2.339 502 K HA 0.250 4.567 4.320 -0.005 0.000 0.286 502 K C 1.051 177.627 176.600 -0.040 0.000 1.050 502 K CA 0.353 56.606 56.287 -0.057 0.000 0.956 502 K CB 1.404 33.858 32.500 -0.077 0.000 0.990 502 K HN 0.047 nan 8.250 nan 0.000 0.475 503 A N 4.054 126.859 122.820 -0.025 0.000 1.927 503 A HA -0.225 4.092 4.320 -0.005 0.000 0.220 503 A C 0.219 177.803 177.584 -0.000 0.000 1.185 503 A CA 2.047 54.082 52.037 -0.004 0.000 0.639 503 A CB -0.522 18.479 19.000 0.001 0.000 0.820 503 A HN 0.791 nan 8.150 nan 0.000 0.451 504 Q N -3.205 116.586 119.800 -0.015 0.000 2.522 504 Q HA 0.731 5.068 4.340 -0.005 0.000 0.285 504 Q C -1.128 174.848 176.000 -0.041 0.000 0.982 504 Q CA -0.913 54.886 55.803 -0.007 0.000 0.805 504 Q CB 1.319 30.067 28.738 0.016 0.000 1.457 504 Q HN 0.355 nan 8.270 nan 0.000 0.394 505 R N 0.564 121.035 120.500 -0.047 0.000 2.651 505 R HA 0.581 4.918 4.340 -0.005 0.000 0.278 505 R C -0.887 175.418 176.300 0.008 0.000 1.010 505 R CA -1.302 54.748 56.100 -0.084 0.000 0.896 505 R CB 1.317 31.456 30.300 -0.269 0.000 1.211 505 R HN 0.429 nan 8.270 nan 0.000 0.456 506 K N 0.000 120.406 120.400 0.010 0.000 2.780 506 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 506 K CA 0.000 56.312 56.287 0.041 0.000 0.838 506 K CB 0.000 32.510 32.500 0.016 0.000 1.064 506 K HN 0.000 nan 8.250 nan 0.000 0.543