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 2f4j_1_A DATA FIRST_RESID 227 DATA SEQUENCE GMSPNYDKWE MERTDITMKH KLGGGQYGEV YEGVWKKYSL TVAVKTLKED DATA SEQUENCE TMEVEEFLKE AAVMKEIKHP NLVQLLGVCT REPPFYIITE FMTYGNLLDY DATA SEQUENCE LRECNRQEVN AVVLLYMATQ ISSAMEYLEK KNFIHRDLAA RNCLVGENHL DATA SEQUENCE VKVADFGLSR LMTGDTYTAP AGAKFPIKWT APESLAYNKF SIKSDVWAFG DATA SEQUENCE VLLWEIATYG MSPYPGIDLS QVYELLEKDY RMERPEGCPE KVYELMRACW DATA SEQUENCE QWNPSDRPSF AEIHQAFETM FQESSISDEV EKELGKQ 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 227 G HA2 0.000 nan 3.960 nan 0.000 0.244 227 G HA3 0.000 4.802 3.960 1.404 0.000 0.244 227 G C 0.000 174.857 174.900 -0.072 0.000 0.946 227 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 228 M N 1.011 120.550 119.600 -0.101 0.000 2.198 228 M HA 0.344 5.666 4.480 1.404 0.000 0.315 228 M C 1.052 177.319 176.300 -0.055 0.000 1.134 228 M CA -0.127 55.073 55.300 -0.166 0.000 1.171 228 M CB 0.854 33.257 32.600 -0.329 0.000 1.413 228 M HN 0.416 nan 8.290 nan 0.000 0.467 229 S N 1.891 117.573 115.700 -0.031 0.000 2.579 229 S HA 0.096 5.408 4.470 1.404 0.000 0.275 229 S C -1.432 173.217 174.600 0.081 0.000 1.345 229 S CA -0.969 57.250 58.200 0.031 0.000 1.031 229 S CB 0.132 63.360 63.200 0.046 0.000 0.892 229 S HN 0.445 nan 8.310 nan 0.000 0.529 230 P HA -0.130 nan 4.420 nan 0.000 0.216 230 P C 0.168 177.516 177.300 0.079 0.000 1.154 230 P CA 1.355 64.493 63.100 0.062 0.000 0.865 230 P CB -0.000 31.724 31.700 0.041 0.000 0.789 231 N N -2.625 116.126 118.700 0.084 0.000 2.320 231 N HA 0.045 5.627 4.740 1.404 0.000 0.237 231 N C -0.270 175.297 175.510 0.095 0.000 1.129 231 N CA -0.528 52.565 53.050 0.071 0.000 0.854 231 N CB -0.136 38.379 38.487 0.048 0.000 1.083 231 N HN 0.140 nan 8.380 nan 0.000 0.504 232 Y N 2.101 122.408 120.300 0.012 0.000 2.511 232 Y HA 0.072 5.466 4.550 1.406 0.000 0.332 232 Y C -0.320 175.589 175.900 0.015 0.000 1.177 232 Y CA -0.073 58.033 58.100 0.011 0.000 1.422 232 Y CB 0.459 38.922 38.460 0.004 0.000 1.271 232 Y HN 0.031 nan 8.280 nan 0.000 0.550 233 D N 5.826 125.799 120.400 -0.711 0.000 2.736 233 D HA 0.107 5.589 4.640 1.404 0.000 0.243 233 D C 0.224 176.067 176.300 -0.763 0.000 1.304 233 D CA -0.517 53.124 54.000 -0.599 0.000 0.934 233 D CB 1.344 42.017 40.800 -0.210 0.000 1.382 233 D HN 0.811 nan 8.370 nan 0.000 0.571 234 K N 2.132 122.024 120.400 -0.846 0.000 2.211 234 K HA -0.109 5.053 4.320 1.404 0.000 0.204 234 K C 0.936 177.307 176.600 -0.381 0.000 1.047 234 K CA 0.922 56.873 56.287 -0.560 0.000 0.935 234 K CB -0.019 32.221 32.500 -0.434 0.000 0.728 234 K HN 0.374 nan 8.250 nan 0.000 0.452 235 W N 1.872 123.075 121.300 -0.160 0.000 2.942 235 W HA 0.168 5.675 4.660 1.411 0.000 0.263 235 W C 0.343 176.801 176.519 -0.101 0.000 1.296 235 W CA -0.621 56.663 57.345 -0.103 0.000 1.504 235 W CB 0.453 29.851 29.460 -0.102 0.000 1.096 235 W HN -0.077 nan 8.180 nan 0.000 0.639 236 E N 1.588 121.833 120.200 0.075 0.000 2.366 236 E HA 0.262 5.454 4.350 1.404 0.000 0.266 236 E C 0.164 176.778 176.600 0.023 0.000 1.051 236 E CA 0.238 56.657 56.400 0.032 0.000 0.884 236 E CB 0.830 30.526 29.700 -0.007 0.000 1.006 236 E HN 0.120 nan 8.360 nan 0.000 0.417 237 M N -0.613 118.996 119.600 0.015 0.000 2.520 237 M HA 0.425 5.748 4.480 1.404 0.000 0.280 237 M C -0.803 175.506 176.300 0.015 0.000 1.232 237 M CA -1.033 54.273 55.300 0.010 0.000 0.892 237 M CB 2.159 34.722 32.600 -0.062 0.000 1.728 237 M HN -0.093 nan 8.290 nan 0.000 0.475 238 E N 2.035 122.254 120.200 0.032 0.000 2.344 238 E HA 0.226 5.419 4.350 1.404 0.000 0.270 238 E C 0.512 177.135 176.600 0.039 0.000 1.021 238 E CA -0.045 56.373 56.400 0.030 0.000 0.887 238 E CB 1.174 30.898 29.700 0.040 0.000 0.997 238 E HN 0.652 nan 8.360 nan 0.000 0.429 239 R N 0.998 121.513 120.500 0.026 0.000 2.127 239 R HA -0.139 5.044 4.340 1.404 0.000 0.238 239 R C 1.911 178.274 176.300 0.104 0.000 1.134 239 R CA 1.822 57.973 56.100 0.085 0.000 0.975 239 R CB -0.694 29.583 30.300 -0.038 0.000 0.865 239 R HN 0.594 nan 8.270 nan 0.000 0.447 240 T N -0.860 113.729 114.554 0.060 0.000 2.977 240 T HA -0.099 5.093 4.350 1.404 0.000 0.271 240 T C 1.220 175.965 174.700 0.074 0.000 1.105 240 T CA 1.202 63.337 62.100 0.058 0.000 1.116 240 T CB -0.104 68.788 68.868 0.040 0.000 0.878 240 T HN 0.149 nan 8.240 nan 0.000 0.509 241 D N 0.844 121.297 120.400 0.088 0.000 2.347 241 D HA 0.097 5.579 4.640 1.404 0.000 0.215 241 D C 0.437 176.823 176.300 0.145 0.000 0.976 241 D CA 0.440 54.519 54.000 0.132 0.000 0.884 241 D CB 0.211 41.101 40.800 0.150 0.000 0.915 241 D HN 0.429 nan 8.370 nan 0.000 0.526 242 I N 1.234 121.858 120.570 0.091 0.000 2.404 242 I HA 0.141 5.154 4.170 1.404 0.000 0.293 242 I C 0.322 176.465 176.117 0.043 0.000 0.992 242 I CA -0.266 61.071 61.300 0.061 0.000 1.149 242 I CB 1.636 39.641 38.000 0.008 0.000 1.315 242 I HN -0.384 nan 8.210 nan 0.000 0.446 243 T N 7.018 121.588 114.554 0.026 0.000 2.743 243 T HA 0.425 5.617 4.350 1.404 0.000 0.293 243 T C 0.369 175.038 174.700 -0.052 0.000 0.945 243 T CA -0.484 61.616 62.100 -0.000 0.000 1.030 243 T CB 0.641 69.515 68.868 0.010 0.000 0.912 243 T HN 0.257 nan 8.240 nan 0.000 0.483 244 M N 3.910 123.463 119.600 -0.079 0.000 2.188 244 M HA 0.427 5.749 4.480 1.404 0.000 0.357 244 M C 0.437 176.680 176.300 -0.094 0.000 1.204 244 M CA -0.241 54.970 55.300 -0.147 0.000 1.095 244 M CB 1.345 33.800 32.600 -0.242 0.000 1.604 244 M HN 0.576 nan 8.290 nan 0.000 0.464 245 K N 1.403 121.755 120.400 -0.079 0.000 2.750 245 K HA 0.386 5.548 4.320 1.404 0.000 0.272 245 K C 0.134 176.786 176.600 0.086 0.000 0.975 245 K CA -0.704 55.580 56.287 -0.006 0.000 1.410 245 K CB 0.220 32.706 32.500 -0.024 0.000 3.286 245 K HN 0.700 nan 8.250 nan 0.000 1.039 246 H N 1.604 120.739 119.070 0.108 0.000 2.607 246 H HA 0.213 5.612 4.556 1.405 0.000 0.367 246 H C -0.662 174.768 175.328 0.170 0.000 1.181 246 H CA -0.255 55.879 56.048 0.144 0.000 1.402 246 H CB 0.677 30.479 29.762 0.066 0.000 1.474 246 H HN 0.249 nan 8.280 nan 0.000 0.596 247 K N 1.884 122.370 120.400 0.143 0.000 2.326 247 K HA 0.272 5.435 4.320 1.404 0.000 0.275 247 K C -0.593 175.970 176.600 -0.062 0.000 1.018 247 K CA -0.398 55.740 56.287 -0.248 0.000 0.962 247 K CB 0.516 32.835 32.500 -0.302 0.000 0.953 247 K HN 0.516 nan 8.250 nan 0.000 0.475 248 L N 2.200 123.341 121.223 -0.136 0.000 2.334 248 L HA 0.402 5.585 4.340 1.404 0.000 0.272 248 L C 1.056 177.947 176.870 0.035 0.000 1.020 248 L CA -0.231 54.613 54.840 0.008 0.000 0.812 248 L CB 1.765 43.827 42.059 0.005 0.000 1.264 248 L HN 1.052 nan 8.230 nan 0.000 0.439 249 G N 0.855 109.719 108.800 0.106 0.000 2.148 249 G HA2 -0.209 4.593 3.960 1.404 0.000 0.254 249 G HA3 -0.209 4.593 3.960 1.404 0.000 0.254 249 G C 0.862 175.864 174.900 0.170 0.000 0.981 249 G CA 0.454 45.694 45.100 0.233 0.000 0.670 249 G HN 1.417 nan 8.290 nan 0.000 0.528 250 G N -0.722 108.134 108.800 0.093 0.000 2.390 250 G HA2 0.243 5.045 3.960 1.404 0.000 0.299 250 G HA3 0.243 5.045 3.960 1.404 0.000 0.299 250 G C 2.125 177.045 174.900 0.034 0.000 1.002 250 G CA 1.005 46.139 45.100 0.057 0.000 0.979 250 G HN 2.532 nan 8.290 nan 0.000 0.513 251 G N -1.510 107.303 108.800 0.021 0.000 2.189 251 G HA2 -0.388 4.415 3.960 1.404 0.000 0.267 251 G HA3 -0.388 4.415 3.960 1.404 0.000 0.267 251 G C 1.078 175.975 174.900 -0.005 0.000 0.975 251 G CA 1.352 46.453 45.100 0.001 0.000 0.644 251 G HN 0.892 nan 8.290 nan 0.000 0.537 252 Q N -1.360 118.435 119.800 -0.007 0.000 2.297 252 Q HA 0.076 5.258 4.340 1.404 0.000 0.204 252 Q C 1.102 176.925 176.000 -0.294 0.000 0.962 252 Q CA 1.161 56.867 55.803 -0.162 0.000 0.879 252 Q CB 0.062 28.657 28.738 -0.238 0.000 0.947 252 Q HN 0.751 nan 8.270 nan 0.000 0.462 253 Y N -0.508 119.777 120.300 -0.024 0.000 2.720 253 Y HA 0.334 5.725 4.550 1.402 0.000 0.277 253 Y C 0.990 176.881 175.900 -0.014 0.000 1.144 253 Y CA 0.021 58.108 58.100 -0.022 0.000 1.221 253 Y CB 0.715 39.160 38.460 -0.025 0.000 1.163 253 Y HN 0.134 nan 8.280 nan 0.000 0.537 254 G N 0.603 109.452 108.800 0.082 0.000 2.542 254 G HA2 -0.225 4.578 3.960 1.404 0.000 0.235 254 G HA3 -0.225 4.578 3.960 1.404 0.000 0.235 254 G C -0.512 174.406 174.900 0.030 0.000 1.286 254 G CA -0.786 44.352 45.100 0.063 0.000 0.904 254 G HN 0.112 nan 8.290 nan 0.000 0.577 255 E N 1.137 121.372 120.200 0.060 0.000 1.892 255 E HA 0.395 5.588 4.350 1.404 0.000 0.271 255 E C 0.563 177.195 176.600 0.053 0.000 1.146 255 E CA 0.294 56.722 56.400 0.048 0.000 1.096 255 E CB 0.388 30.200 29.700 0.185 0.000 1.155 255 E HN 1.320 nan 8.360 nan 0.000 0.458 256 V N -0.157 119.657 119.914 -0.167 0.000 2.604 256 V HA 0.655 5.617 4.120 1.404 0.000 0.305 256 V C -0.845 175.037 176.094 -0.353 0.000 1.043 256 V CA -0.932 61.315 62.300 -0.088 0.000 0.888 256 V CB 0.954 32.763 31.823 -0.023 0.000 0.995 256 V HN 0.208 nan 8.190 nan 0.000 0.429 257 Y N 0.821 121.082 120.300 -0.065 0.000 2.576 257 Y HA 0.615 6.007 4.550 1.403 0.000 0.346 257 Y C 0.190 175.969 175.900 -0.202 0.000 1.018 257 Y CA -0.950 57.068 58.100 -0.137 0.000 1.050 257 Y CB 1.786 40.155 38.460 -0.151 0.000 1.280 257 Y HN 0.845 nan 8.280 nan 0.000 0.474 258 E N 0.619 120.693 120.200 -0.210 0.000 2.301 258 E HA 0.597 5.789 4.350 1.404 0.000 0.275 258 E C -0.404 176.039 176.600 -0.262 0.000 1.030 258 E CA -0.254 55.936 56.400 -0.350 0.000 0.852 258 E CB 0.875 30.167 29.700 -0.679 0.000 1.060 258 E HN 0.877 nan 8.360 nan 0.000 0.401 259 G N 1.427 110.090 108.800 -0.228 0.000 2.866 259 G HA2 0.556 5.359 3.960 1.404 0.000 0.289 259 G HA3 0.556 5.359 3.960 1.404 0.000 0.289 259 G C -1.467 173.369 174.900 -0.107 0.000 1.396 259 G CA -0.524 44.486 45.100 -0.150 0.000 0.848 259 G HN 0.448 nan 8.290 nan 0.000 0.515 260 V N -0.083 119.816 119.914 -0.026 0.000 2.686 260 V HA 0.404 5.366 4.120 1.404 0.000 0.306 260 V C -1.357 174.842 176.094 0.175 0.000 1.065 260 V CA -0.725 61.608 62.300 0.056 0.000 0.894 260 V CB 2.208 34.052 31.823 0.036 0.000 1.004 260 V HN 0.727 nan 8.190 nan 0.000 0.424 261 W N 5.468 126.785 121.300 0.028 0.000 2.365 261 W HA 0.402 5.905 4.660 1.406 0.000 0.371 261 W C 1.095 177.645 176.519 0.051 0.000 1.006 261 W CA -1.457 55.928 57.345 0.067 0.000 1.528 261 W CB 0.285 29.829 29.460 0.140 0.000 1.497 261 W HN 0.747 nan 8.180 nan 0.000 0.367 262 K N 2.974 123.549 120.400 0.292 0.000 2.071 262 K HA -0.344 4.819 4.320 1.404 0.000 0.217 262 K C 1.996 178.576 176.600 -0.034 0.000 1.054 262 K CA 2.345 58.697 56.287 0.108 0.000 0.937 262 K CB -0.186 32.370 32.500 0.092 0.000 0.719 262 K HN 0.321 nan 8.250 nan 0.000 0.454 263 K N 0.359 120.684 120.400 -0.125 0.000 2.107 263 K HA -0.231 4.932 4.320 1.404 0.000 0.211 263 K C 1.308 177.509 176.600 -0.665 0.000 1.049 263 K CA 1.974 57.979 56.287 -0.470 0.000 0.927 263 K CB -0.092 31.974 32.500 -0.723 0.000 0.714 263 K HN 0.342 nan 8.250 nan 0.000 0.452 264 Y N -0.603 119.467 120.300 -0.383 0.000 2.481 264 Y HA 0.201 5.593 4.550 1.404 0.000 0.247 264 Y C 0.575 176.383 175.900 -0.153 0.000 1.151 264 Y CA -0.267 57.642 58.100 -0.317 0.000 1.238 264 Y CB 0.956 39.113 38.460 -0.504 0.000 1.179 264 Y HN -0.077 nan 8.280 nan 0.000 0.524 265 S N 1.218 116.928 115.700 0.018 0.000 3.581 265 S HA -0.213 5.099 4.470 1.404 0.000 0.354 265 S C -0.320 174.322 174.600 0.069 0.000 1.059 265 S CA 0.308 58.532 58.200 0.040 0.000 1.060 265 S CB -1.501 61.711 63.200 0.020 0.000 0.908 265 S HN 0.350 nan 8.310 nan 0.000 0.475 266 L N 2.147 123.443 121.223 0.121 0.000 2.275 266 L HA 0.491 5.673 4.340 1.404 0.000 0.288 266 L C 0.451 177.404 176.870 0.138 0.000 1.046 266 L CA 0.279 55.203 54.840 0.140 0.000 0.805 266 L CB 1.230 43.401 42.059 0.186 0.000 1.193 266 L HN 0.137 nan 8.230 nan 0.000 0.426 267 T N 5.039 119.631 114.554 0.063 0.000 2.870 267 T HA 0.521 5.713 4.350 1.404 0.000 0.300 267 T C -0.185 174.528 174.700 0.023 0.000 0.989 267 T CA -0.034 62.028 62.100 -0.064 0.000 1.139 267 T CB 0.607 69.343 68.868 -0.220 0.000 0.920 267 T HN 0.580 nan 8.240 nan 0.000 0.537 268 V N -0.285 119.605 119.914 -0.040 0.000 3.160 268 V HA 0.998 5.960 4.120 1.404 0.000 0.310 268 V C -0.591 175.528 176.094 0.041 0.000 1.181 268 V CA -1.681 60.674 62.300 0.092 0.000 1.047 268 V CB 1.703 33.592 31.823 0.110 0.000 1.068 268 V HN 0.971 nan 8.190 nan 0.000 0.441 269 A N 1.154 124.065 122.820 0.151 0.000 2.305 269 A HA 0.873 6.036 4.320 1.404 0.000 0.322 269 A C -0.656 176.948 177.584 0.033 0.000 1.187 269 A CA -0.663 51.451 52.037 0.128 0.000 0.825 269 A CB 1.371 20.478 19.000 0.177 0.000 1.164 269 A HN 1.458 nan 8.150 nan 0.000 0.498 270 V N 3.052 122.967 119.914 0.001 0.000 2.443 270 V HA 0.359 5.322 4.120 1.404 0.000 0.293 270 V C -0.006 176.122 176.094 0.057 0.000 1.021 270 V CA -0.649 61.623 62.300 -0.047 0.000 0.848 270 V CB 1.419 33.092 31.823 -0.249 0.000 0.998 270 V HN 0.943 nan 8.190 nan 0.000 0.424 271 K N 2.806 123.280 120.400 0.123 0.000 2.183 271 K HA 0.688 5.850 4.320 1.404 0.000 0.274 271 K C -0.349 176.493 176.600 0.404 0.000 1.009 271 K CA -0.114 56.318 56.287 0.241 0.000 0.888 271 K CB 1.681 34.318 32.500 0.230 0.000 1.078 271 K HN 0.759 nan 8.250 nan 0.000 0.459 272 T N 2.790 117.566 114.554 0.370 0.000 2.888 272 T HA 0.532 5.725 4.350 1.404 0.000 0.288 272 T C -1.838 172.884 174.700 0.038 0.000 1.063 272 T CA -0.827 61.454 62.100 0.301 0.000 1.010 272 T CB 0.969 70.037 68.868 0.334 0.000 1.214 272 T HN 0.425 nan 8.240 nan 0.000 0.533 273 L N 2.408 123.491 121.223 -0.233 0.000 2.356 273 L HA 0.590 5.773 4.340 1.404 0.000 0.277 273 L C -0.280 176.480 176.870 -0.184 0.000 0.996 273 L CA -0.439 54.209 54.840 -0.319 0.000 0.822 273 L CB 1.358 43.000 42.059 -0.695 0.000 1.256 273 L HN 0.638 nan 8.230 nan 0.000 0.413 274 K N 2.717 123.060 120.400 -0.095 0.000 2.414 274 K HA 0.115 5.277 4.320 1.404 0.000 0.272 274 K C -0.098 176.426 176.600 -0.127 0.000 0.993 274 K CA -0.036 56.207 56.287 -0.073 0.000 0.964 274 K CB 0.443 32.925 32.500 -0.030 0.000 0.925 274 K HN 0.722 nan 8.250 nan 0.000 0.487 275 E N 1.581 121.709 120.200 -0.120 0.000 2.408 275 E HA -0.124 5.068 4.350 1.404 0.000 0.259 275 E C 0.167 176.705 176.600 -0.103 0.000 1.110 275 E CA -0.367 55.948 56.400 -0.141 0.000 0.929 275 E CB 0.602 30.234 29.700 -0.113 0.000 0.971 275 E HN 0.708 nan 8.360 nan 0.000 0.438 276 D N 0.133 120.470 120.400 -0.104 0.000 3.328 276 D HA -0.256 5.226 4.640 1.404 0.000 0.215 276 D C 0.178 176.441 176.300 -0.062 0.000 1.170 276 D CA 2.017 55.974 54.000 -0.071 0.000 2.173 276 D CB -1.584 39.186 40.800 -0.050 0.000 1.262 276 D HN 0.779 nan 8.370 nan 0.000 0.512 277 T N 0.763 115.281 114.554 -0.060 0.000 2.499 277 T HA -0.183 5.009 4.350 1.404 0.000 0.210 277 T C 0.848 175.535 174.700 -0.022 0.000 0.996 277 T CA 1.744 63.821 62.100 -0.040 0.000 1.212 277 T CB -0.115 68.722 68.868 -0.051 0.000 1.002 277 T HN 0.308 nan 8.240 nan 0.000 0.416 278 M N 3.616 123.215 119.600 -0.003 0.000 2.673 278 M HA 0.301 5.623 4.480 1.404 0.000 0.334 278 M C 0.428 176.744 176.300 0.027 0.000 1.211 278 M CA 0.351 55.656 55.300 0.009 0.000 0.962 278 M CB -0.411 32.193 32.600 0.006 0.000 1.343 278 M HN 0.789 nan 8.290 nan 0.000 0.511 279 E N -1.070 119.153 120.200 0.038 0.000 2.968 279 E HA 0.135 5.328 4.350 1.404 0.000 0.202 279 E C 1.264 177.937 176.600 0.122 0.000 0.979 279 E CA -0.068 56.375 56.400 0.072 0.000 1.192 279 E CB 0.828 30.572 29.700 0.073 0.000 1.059 279 E HN 0.104 nan 8.360 nan 0.000 0.470 280 V N 1.019 121.001 119.914 0.113 0.000 2.427 280 V HA -0.258 4.704 4.120 1.404 0.000 0.248 280 V C 2.341 178.575 176.094 0.233 0.000 1.051 280 V CA 2.129 64.547 62.300 0.197 0.000 1.048 280 V CB -0.182 31.745 31.823 0.174 0.000 0.666 280 V HN 0.360 nan 8.190 nan 0.000 0.456 281 E N 0.087 120.374 120.200 0.145 0.000 2.110 281 E HA -0.273 4.919 4.350 1.404 0.000 0.193 281 E C 2.118 178.778 176.600 0.100 0.000 0.988 281 E CA 1.532 57.996 56.400 0.107 0.000 0.804 281 E CB 0.029 29.769 29.700 0.067 0.000 0.745 281 E HN 0.669 nan 8.360 nan 0.000 0.458 282 E N -0.171 120.097 120.200 0.113 0.000 2.106 282 E HA -0.153 5.040 4.350 1.404 0.000 0.192 282 E C 1.546 178.216 176.600 0.116 0.000 0.984 282 E CA 0.982 57.436 56.400 0.091 0.000 0.806 282 E CB -0.266 29.488 29.700 0.090 0.000 0.750 282 E HN 0.295 nan 8.360 nan 0.000 0.458 283 F N 0.696 120.672 119.950 0.042 0.000 2.113 283 F HA -0.110 5.258 4.527 1.403 0.000 0.297 283 F C 1.727 177.523 175.800 -0.006 0.000 1.103 283 F CA 1.265 59.294 58.000 0.049 0.000 1.248 283 F CB -0.082 38.995 39.000 0.128 0.000 0.999 283 F HN -0.053 nan 8.300 nan 0.000 0.475 284 L N 0.240 121.542 121.223 0.132 0.000 2.083 284 L HA -0.243 4.939 4.340 1.404 0.000 0.209 284 L C 2.529 179.325 176.870 -0.123 0.000 1.083 284 L CA 1.751 56.561 54.840 -0.049 0.000 0.752 284 L CB -0.787 41.262 42.059 -0.017 0.000 0.899 284 L HN 0.156 nan 8.230 nan 0.000 0.433 285 K N 0.673 121.027 120.400 -0.075 0.000 2.057 285 K HA -0.255 4.908 4.320 1.404 0.000 0.206 285 K C 2.063 178.582 176.600 -0.135 0.000 1.050 285 K CA 1.711 57.943 56.287 -0.092 0.000 0.935 285 K CB -0.017 32.448 32.500 -0.059 0.000 0.715 285 K HN 0.273 nan 8.250 nan 0.000 0.439 286 E N 0.061 120.167 120.200 -0.157 0.000 2.058 286 E HA -0.228 4.965 4.350 1.404 0.000 0.194 286 E C 1.779 178.231 176.600 -0.248 0.000 0.997 286 E CA 1.273 57.567 56.400 -0.177 0.000 0.801 286 E CB -0.193 29.386 29.700 -0.201 0.000 0.746 286 E HN 0.431 nan 8.360 nan 0.000 0.450 287 A N 1.240 123.847 122.820 -0.355 0.000 1.877 287 A HA -0.131 5.032 4.320 1.404 0.000 0.216 287 A C 2.448 179.828 177.584 -0.340 0.000 1.186 287 A CA 2.012 53.821 52.037 -0.380 0.000 0.620 287 A CB -0.970 17.784 19.000 -0.411 0.000 0.822 287 A HN 0.452 nan 8.150 nan 0.000 0.443 288 A N -0.575 122.087 122.820 -0.263 0.000 1.883 288 A HA -0.066 5.097 4.320 1.404 0.000 0.217 288 A C 2.240 179.696 177.584 -0.214 0.000 1.186 288 A CA 1.942 53.844 52.037 -0.225 0.000 0.624 288 A CB -1.121 17.789 19.000 -0.149 0.000 0.822 288 A HN 0.447 nan 8.150 nan 0.000 0.444 289 V N 0.140 119.953 119.914 -0.169 0.000 2.392 289 V HA -0.335 4.627 4.120 1.404 0.000 0.249 289 V C 2.614 178.556 176.094 -0.252 0.000 1.059 289 V CA 2.281 64.509 62.300 -0.120 0.000 1.051 289 V CB -0.711 31.075 31.823 -0.063 0.000 0.658 289 V HN 0.590 nan 8.190 nan 0.000 0.455 290 M N -0.832 118.564 119.600 -0.339 0.000 2.374 290 M HA -0.151 5.172 4.480 1.404 0.000 0.264 290 M C 1.935 177.929 176.300 -0.510 0.000 1.067 290 M CA 1.471 56.504 55.300 -0.445 0.000 1.103 290 M CB -0.435 31.940 32.600 -0.374 0.000 1.402 290 M HN 0.279 nan 8.290 nan 0.000 0.444 291 K N -0.051 120.010 120.400 -0.566 0.000 2.432 291 K HA -0.044 5.118 4.320 1.404 0.000 0.196 291 K C 1.271 177.739 176.600 -0.219 0.000 1.038 291 K CA 0.513 56.399 56.287 -0.668 0.000 0.986 291 K CB 0.189 32.228 32.500 -0.768 0.000 0.782 291 K HN 0.223 nan 8.250 nan 0.000 0.485 292 E N 0.595 120.674 120.200 -0.202 0.000 2.452 292 E HA 0.092 5.284 4.350 1.404 0.000 0.197 292 E C 0.762 177.243 176.600 -0.199 0.000 1.022 292 E CA 0.236 56.565 56.400 -0.118 0.000 0.890 292 E CB 0.299 29.982 29.700 -0.028 0.000 0.918 292 E HN 0.404 nan 8.360 nan 0.000 0.496 293 I N -1.943 118.468 120.570 -0.264 0.000 2.569 293 I HA 0.578 5.591 4.170 1.404 0.000 0.296 293 I C -0.540 175.497 176.117 -0.134 0.000 1.028 293 I CA -1.057 60.114 61.300 -0.214 0.000 1.082 293 I CB 2.207 39.972 38.000 -0.391 0.000 1.264 293 I HN -0.299 nan 8.210 nan 0.000 0.429 294 K N 4.915 125.268 120.400 -0.077 0.000 2.619 294 K HA 0.434 5.597 4.320 1.404 0.000 0.251 294 K C -1.867 174.482 176.600 -0.418 0.000 0.987 294 K CA -0.528 55.659 56.287 -0.167 0.000 0.844 294 K CB 1.317 33.783 32.500 -0.056 0.000 1.237 294 K HN 0.917 nan 8.250 nan 0.000 0.447 295 H N 4.104 122.873 119.070 -0.501 0.000 3.112 295 H HA 0.201 5.600 4.556 1.406 0.000 0.347 295 H C -2.540 172.605 175.328 -0.306 0.000 1.188 295 H CA -1.353 54.344 56.048 -0.585 0.000 1.240 295 H CB 2.411 31.595 29.762 -0.963 0.000 1.920 295 H HN 0.327 nan 8.280 nan 0.000 0.535 296 P HA -0.099 nan 4.420 nan 0.000 0.217 296 P C 0.012 177.253 177.300 -0.099 0.000 1.148 296 P CA 1.577 64.490 63.100 -0.311 0.000 0.834 296 P CB 0.241 31.707 31.700 -0.390 0.000 0.783 297 N N -1.479 117.302 118.700 0.135 0.000 2.273 297 N HA 0.200 5.783 4.740 1.404 0.000 0.231 297 N C -0.458 175.093 175.510 0.068 0.000 1.134 297 N CA -0.077 53.029 53.050 0.093 0.000 0.856 297 N CB 0.122 38.649 38.487 0.065 0.000 1.068 297 N HN 0.084 nan 8.380 nan 0.000 0.510 298 L N 0.773 122.044 121.223 0.079 0.000 2.356 298 L HA 0.423 5.606 4.340 1.404 0.000 0.277 298 L C -0.195 176.735 176.870 0.100 0.000 0.996 298 L CA -1.063 53.851 54.840 0.123 0.000 0.822 298 L CB 2.128 44.211 42.059 0.040 0.000 1.256 298 L HN -0.092 nan 8.230 nan 0.000 0.413 299 V N 3.555 123.569 119.914 0.167 0.000 2.557 299 V HA -0.061 4.902 4.120 1.404 0.000 0.301 299 V C 0.259 176.407 176.094 0.090 0.000 1.026 299 V CA 0.169 62.530 62.300 0.102 0.000 1.137 299 V CB 1.321 33.195 31.823 0.086 0.000 0.917 299 V HN 0.837 nan 8.190 nan 0.000 0.484 300 Q N 5.126 124.952 119.800 0.044 0.000 2.288 300 Q HA 0.345 5.527 4.340 1.404 0.000 0.258 300 Q C -0.680 175.349 176.000 0.049 0.000 0.957 300 Q CA -0.139 55.684 55.803 0.034 0.000 0.919 300 Q CB 1.288 30.054 28.738 0.047 0.000 1.185 300 Q HN 0.790 nan 8.270 nan 0.000 0.408 301 L N 5.026 126.248 121.223 -0.001 0.000 2.410 301 L HA 0.161 5.343 4.340 1.404 0.000 0.273 301 L C -0.419 176.553 176.870 0.170 0.000 1.152 301 L CA 0.718 55.540 54.840 -0.031 0.000 0.855 301 L CB 0.388 42.268 42.059 -0.299 0.000 1.129 301 L HN 0.970 nan 8.230 nan 0.000 0.463 302 L N 4.599 125.922 121.223 0.166 0.000 2.470 302 L HA 0.523 5.705 4.340 1.404 0.000 0.219 302 L C 0.949 177.955 176.870 0.226 0.000 1.071 302 L CA 0.371 55.355 54.840 0.239 0.000 0.850 302 L CB -0.043 42.112 42.059 0.160 0.000 1.040 302 L HN 0.855 nan 8.230 nan 0.000 0.475 303 G N -0.269 108.616 108.800 0.141 0.000 2.356 303 G HA2 0.464 5.266 3.960 1.404 0.000 0.294 303 G HA3 0.464 5.266 3.960 1.404 0.000 0.294 303 G C -1.822 173.104 174.900 0.042 0.000 1.423 303 G CA 0.054 45.238 45.100 0.140 0.000 0.806 303 G HN -0.125 nan 8.290 nan 0.000 0.527 304 V N -4.094 115.855 119.914 0.057 0.000 3.159 304 V HA 0.833 5.795 4.120 1.404 0.000 0.308 304 V C -0.698 175.431 176.094 0.058 0.000 1.190 304 V CA -1.097 61.227 62.300 0.040 0.000 1.037 304 V CB 1.619 33.420 31.823 -0.037 0.000 1.060 304 V HN 1.315 nan 8.190 nan 0.000 0.437 305 C N 1.846 121.202 119.300 0.093 0.000 2.978 305 C HA 0.664 5.967 4.460 1.404 0.000 0.274 305 C C 0.913 175.927 174.990 0.041 0.000 1.087 305 C CA 0.368 59.416 59.018 0.049 0.000 1.453 305 C CB -0.149 27.589 27.740 -0.003 0.000 1.838 305 C HN 1.114 nan 8.230 nan 0.000 0.470 306 T N -2.092 112.411 114.554 -0.085 0.000 3.339 306 T HA 0.189 5.381 4.350 1.404 0.000 0.292 306 T C 1.122 175.659 174.700 -0.272 0.000 1.012 306 T CA -0.295 61.558 62.100 -0.412 0.000 0.937 306 T CB -0.051 68.516 68.868 -0.501 0.000 1.164 306 T HN 0.554 nan 8.240 nan 0.000 0.509 307 R N 1.446 121.940 120.500 -0.009 0.000 2.075 307 R HA 0.192 5.374 4.340 1.404 0.000 0.220 307 R C 0.896 177.307 176.300 0.186 0.000 1.118 307 R CA 0.883 57.014 56.100 0.050 0.000 0.986 307 R CB 0.096 30.414 30.300 0.030 0.000 0.884 307 R HN 0.619 nan 8.270 nan 0.000 0.439 308 E N 0.010 120.356 120.200 0.243 0.000 2.433 308 E HA 0.320 5.512 4.350 1.404 0.000 0.273 308 E C -2.491 174.161 176.600 0.087 0.000 0.950 308 E CA -2.180 54.330 56.400 0.184 0.000 0.796 308 E CB 1.238 30.966 29.700 0.047 0.000 1.330 308 E HN -0.288 nan 8.360 nan 0.000 0.455 309 P HA -0.226 nan 4.420 nan 0.000 0.266 309 P C -2.099 174.892 177.300 -0.514 0.000 0.803 309 P CA 1.918 64.800 63.100 -0.363 0.000 1.068 309 P CB -2.166 29.412 31.700 -0.204 0.000 0.852 310 P HA -0.004 nan 4.420 nan 0.000 0.263 310 P C -0.326 176.814 177.300 -0.268 0.000 1.247 310 P CA 0.809 63.706 63.100 -0.338 0.000 0.876 310 P CB -0.828 30.696 31.700 -0.294 0.000 0.928 311 F N 3.559 123.353 119.950 -0.259 0.000 2.443 311 F HA 0.198 5.566 4.527 1.402 0.000 0.353 311 F C 0.740 176.622 175.800 0.137 0.000 1.101 311 F CA -0.477 57.444 58.000 -0.131 0.000 1.226 311 F CB 0.519 39.387 39.000 -0.221 0.000 1.140 311 F HN 0.280 nan 8.300 nan 0.000 0.557 312 Y N 3.026 123.554 120.300 0.380 0.000 2.499 312 Y HA 0.582 5.973 4.550 1.402 0.000 0.347 312 Y C -0.157 175.915 175.900 0.287 0.000 0.987 312 Y CA -2.047 56.244 58.100 0.318 0.000 1.044 312 Y CB 1.748 40.289 38.460 0.134 0.000 1.245 312 Y HN 0.315 nan 8.280 nan 0.000 0.461 313 I N 4.508 125.300 120.570 0.371 0.000 2.439 313 I HA 0.411 5.424 4.170 1.404 0.000 0.285 313 I C -0.970 175.179 176.117 0.053 0.000 1.021 313 I CA -0.467 60.883 61.300 0.084 0.000 1.091 313 I CB 1.394 39.335 38.000 -0.098 0.000 1.242 313 I HN 0.379 nan 8.210 nan 0.000 0.439 314 I N 6.011 126.586 120.570 0.008 0.000 2.362 314 I HA 0.423 5.436 4.170 1.404 0.000 0.289 314 I C 0.211 176.329 176.117 0.003 0.000 0.994 314 I CA -0.312 60.976 61.300 -0.020 0.000 1.158 314 I CB 1.815 39.760 38.000 -0.092 0.000 1.315 314 I HN 0.528 nan 8.210 nan 0.000 0.451 315 T N 1.158 115.734 114.554 0.036 0.000 2.901 315 T HA 0.439 5.632 4.350 1.404 0.000 0.293 315 T C -0.415 174.354 174.700 0.114 0.000 1.084 315 T CA -1.038 61.101 62.100 0.066 0.000 1.008 315 T CB 1.675 70.573 68.868 0.051 0.000 1.170 315 T HN 0.653 nan 8.240 nan 0.000 0.509 316 E N 0.817 121.089 120.200 0.120 0.000 2.437 316 E HA 0.209 5.402 4.350 1.404 0.000 0.263 316 E C -1.079 175.623 176.600 0.169 0.000 1.030 316 E CA -0.724 55.765 56.400 0.148 0.000 0.934 316 E CB 0.244 30.005 29.700 0.101 0.000 0.943 316 E HN 0.498 nan 8.360 nan 0.000 0.444 317 F N 3.300 123.270 119.950 0.033 0.000 2.420 317 F HA 0.232 5.601 4.527 1.404 0.000 0.352 317 F C -0.379 175.425 175.800 0.007 0.000 1.108 317 F CA -1.033 56.974 58.000 0.012 0.000 1.162 317 F CB 0.978 39.988 39.000 0.017 0.000 1.118 317 F HN 0.392 nan 8.300 nan 0.000 0.510 318 M N 6.510 125.692 119.600 -0.697 0.000 2.055 318 M HA 0.122 5.444 4.480 1.404 0.000 0.347 318 M C 1.400 177.163 176.300 -0.895 0.000 1.123 318 M CA -0.229 54.746 55.300 -0.541 0.000 1.035 318 M CB 0.614 33.014 32.600 -0.334 0.000 1.484 318 M HN 0.784 nan 8.290 nan 0.000 0.428 319 T N -0.025 114.181 114.554 -0.580 0.000 2.778 319 T HA -0.205 4.987 4.350 1.404 0.000 0.269 319 T C 1.141 175.580 174.700 -0.434 0.000 1.050 319 T CA 1.695 63.525 62.100 -0.451 0.000 1.137 319 T CB -0.401 68.367 68.868 -0.167 0.000 0.860 319 T HN 0.588 nan 8.240 nan 0.000 0.468 320 Y N 2.186 122.373 120.300 -0.189 0.000 2.457 320 Y HA 0.467 5.859 4.550 1.403 0.000 0.263 320 Y C 1.879 177.746 175.900 -0.055 0.000 1.164 320 Y CA -0.223 57.843 58.100 -0.057 0.000 1.274 320 Y CB -0.248 38.199 38.460 -0.022 0.000 1.097 320 Y HN 0.665 nan 8.280 nan 0.000 0.523 321 G N 1.299 110.047 108.800 -0.087 0.000 2.642 321 G HA2 -0.340 4.462 3.960 1.404 0.000 0.231 321 G HA3 -0.340 4.462 3.960 1.404 0.000 0.231 321 G C -0.360 174.498 174.900 -0.069 0.000 1.338 321 G CA -0.457 44.593 45.100 -0.083 0.000 0.883 321 G HN 0.627 nan 8.290 nan 0.000 0.570 322 N N -0.230 118.443 118.700 -0.045 0.000 2.492 322 N HA 0.342 5.925 4.740 1.404 0.000 0.260 322 N C 1.378 176.933 175.510 0.075 0.000 1.215 322 N CA 0.229 53.272 53.050 -0.010 0.000 0.923 322 N CB 0.999 39.529 38.487 0.072 0.000 1.092 322 N HN 1.075 nan 8.380 nan 0.000 0.448 323 L N 2.240 123.488 121.223 0.042 0.000 2.079 323 L HA -0.061 5.121 4.340 1.404 0.000 0.210 323 L C 1.755 178.727 176.870 0.170 0.000 1.081 323 L CA 1.405 56.296 54.840 0.086 0.000 0.752 323 L CB -1.022 41.044 42.059 0.013 0.000 0.896 323 L HN 0.829 nan 8.230 nan 0.000 0.433 324 L N -0.357 120.954 121.223 0.147 0.000 1.989 324 L HA -0.242 4.940 4.340 1.404 0.000 0.211 324 L C 2.132 179.106 176.870 0.173 0.000 1.071 324 L CA 2.099 57.036 54.840 0.161 0.000 0.749 324 L CB -1.058 41.095 42.059 0.157 0.000 0.890 324 L HN 0.354 nan 8.230 nan 0.000 0.431 325 D N -1.968 118.540 120.400 0.180 0.000 2.178 325 D HA -0.225 5.258 4.640 1.404 0.000 0.202 325 D C 1.996 178.411 176.300 0.191 0.000 0.974 325 D CA 1.230 55.331 54.000 0.168 0.000 0.841 325 D CB -0.167 40.731 40.800 0.163 0.000 0.953 325 D HN 0.460 nan 8.370 nan 0.000 0.478 326 Y N 1.720 122.081 120.300 0.101 0.000 2.128 326 Y HA -0.193 5.200 4.550 1.404 0.000 0.284 326 Y C 2.261 178.229 175.900 0.114 0.000 1.154 326 Y CA 1.352 59.518 58.100 0.110 0.000 1.149 326 Y CB -0.464 38.053 38.460 0.094 0.000 0.976 326 Y HN -0.116 nan 8.280 nan 0.000 0.505 327 L N -0.189 121.156 121.223 0.204 0.000 2.046 327 L HA -0.238 4.945 4.340 1.404 0.000 0.208 327 L C 2.469 179.416 176.870 0.129 0.000 1.077 327 L CA 1.637 56.573 54.840 0.160 0.000 0.747 327 L CB -0.467 41.690 42.059 0.163 0.000 0.896 327 L HN 0.134 nan 8.230 nan 0.000 0.432 328 R N 0.009 120.572 120.500 0.106 0.000 2.237 328 R HA -0.093 5.089 4.340 1.404 0.000 0.219 328 R C 0.919 177.232 176.300 0.022 0.000 1.080 328 R CA 0.854 56.999 56.100 0.075 0.000 0.995 328 R CB -0.019 30.334 30.300 0.088 0.000 0.875 328 R HN 0.507 nan 8.270 nan 0.000 0.462 329 E N -0.315 119.880 120.200 -0.009 0.000 2.660 329 E HA 0.058 5.251 4.350 1.404 0.000 0.216 329 E C 0.212 176.749 176.600 -0.105 0.000 0.986 329 E CA -0.346 56.032 56.400 -0.036 0.000 1.037 329 E CB 0.519 30.222 29.700 0.005 0.000 1.041 329 E HN 0.278 nan 8.360 nan 0.000 0.480 330 C N 0.553 119.749 119.300 -0.173 0.000 2.563 330 C HA 0.382 5.684 4.460 1.404 0.000 0.358 330 C C 0.592 175.493 174.990 -0.148 0.000 1.336 330 C CA -1.111 57.761 59.018 -0.243 0.000 2.454 330 C CB 0.347 27.886 27.740 -0.334 0.000 2.448 330 C HN 0.202 nan 8.230 nan 0.000 0.670 331 N N 0.720 119.352 118.700 -0.114 0.000 2.462 331 N HA 0.238 5.821 4.740 1.404 0.000 0.242 331 N C 0.920 176.389 175.510 -0.070 0.000 1.010 331 N CA -0.209 52.796 53.050 -0.075 0.000 0.939 331 N CB 0.417 38.887 38.487 -0.029 0.000 1.127 331 N HN 0.697 nan 8.380 nan 0.000 0.509 332 R N 1.633 122.058 120.500 -0.125 0.000 2.293 332 R HA -0.050 5.132 4.340 1.404 0.000 0.219 332 R C 1.026 177.305 176.300 -0.034 0.000 1.091 332 R CA 0.727 56.754 56.100 -0.122 0.000 1.004 332 R CB 0.265 30.383 30.300 -0.303 0.000 0.865 332 R HN 0.600 nan 8.270 nan 0.000 0.469 333 Q N 0.465 120.249 119.800 -0.027 0.000 2.172 333 Q HA -0.151 5.031 4.340 1.404 0.000 0.200 333 Q C 1.785 177.801 176.000 0.026 0.000 0.964 333 Q CA 1.318 57.120 55.803 -0.002 0.000 0.855 333 Q CB 0.101 28.836 28.738 -0.004 0.000 0.918 333 Q HN 0.535 nan 8.270 nan 0.000 0.444 334 E N 0.101 120.324 120.200 0.039 0.000 2.045 334 E HA -0.032 5.161 4.350 1.404 0.000 0.190 334 E C 0.107 176.746 176.600 0.065 0.000 0.968 334 E CA 0.334 56.787 56.400 0.088 0.000 0.813 334 E CB 0.515 30.289 29.700 0.124 0.000 0.780 334 E HN -0.023 nan 8.360 nan 0.000 0.455 335 V N 4.335 124.278 119.914 0.049 0.000 2.149 335 V HA 0.048 5.010 4.120 1.404 0.000 0.245 335 V C -0.195 175.964 176.094 0.107 0.000 1.349 335 V CA -0.325 61.987 62.300 0.020 0.000 1.289 335 V CB -1.031 30.853 31.823 0.103 0.000 1.401 335 V HN 0.331 nan 8.190 nan 0.000 0.501 336 N N 3.546 122.278 118.700 0.053 0.000 2.593 336 N HA 0.489 6.071 4.740 1.404 0.000 0.304 336 N C 1.406 176.963 175.510 0.078 0.000 1.296 336 N CA -0.142 52.961 53.050 0.089 0.000 0.950 336 N CB 0.532 39.052 38.487 0.055 0.000 1.127 336 N HN 0.174 nan 8.380 nan 0.000 0.587 337 A N -0.193 122.671 122.820 0.075 0.000 1.892 337 A HA -0.148 5.014 4.320 1.404 0.000 0.218 337 A C 2.151 179.786 177.584 0.084 0.000 1.188 337 A CA 2.578 54.654 52.037 0.064 0.000 0.631 337 A CB -1.432 17.600 19.000 0.054 0.000 0.822 337 A HN 0.450 nan 8.150 nan 0.000 0.447 338 V N -0.455 119.514 119.914 0.092 0.000 2.295 338 V HA -0.242 4.721 4.120 1.404 0.000 0.246 338 V C 2.501 178.722 176.094 0.212 0.000 1.049 338 V CA 1.989 64.384 62.300 0.158 0.000 1.024 338 V CB -1.086 30.804 31.823 0.111 0.000 0.648 338 V HN 0.365 nan 8.190 nan 0.000 0.447 339 V N -0.033 119.935 119.914 0.090 0.000 2.407 339 V HA -0.226 4.737 4.120 1.404 0.000 0.248 339 V C 2.325 178.448 176.094 0.048 0.000 1.055 339 V CA 1.755 64.071 62.300 0.026 0.000 1.049 339 V CB -0.601 31.067 31.823 -0.258 0.000 0.662 339 V HN 0.454 nan 8.190 nan 0.000 0.455 340 L N -0.878 120.354 121.223 0.015 0.000 2.093 340 L HA -0.160 5.023 4.340 1.404 0.000 0.208 340 L C 2.383 179.268 176.870 0.025 0.000 1.085 340 L CA 1.444 56.260 54.840 -0.040 0.000 0.755 340 L CB -0.524 41.469 42.059 -0.110 0.000 0.904 340 L HN 0.304 nan 8.230 nan 0.000 0.435 341 L N -1.624 119.687 121.223 0.148 0.000 2.109 341 L HA -0.233 4.949 4.340 1.404 0.000 0.207 341 L C 2.636 179.613 176.870 0.177 0.000 1.086 341 L CA 0.930 55.931 54.840 0.268 0.000 0.760 341 L CB -0.558 41.736 42.059 0.391 0.000 0.910 341 L HN 0.198 nan 8.230 nan 0.000 0.437 342 Y N 0.744 121.005 120.300 -0.065 0.000 2.181 342 Y HA -0.261 5.132 4.550 1.406 0.000 0.288 342 Y C 2.469 178.207 175.900 -0.270 0.000 1.146 342 Y CA 1.461 59.304 58.100 -0.428 0.000 1.164 342 Y CB -0.262 37.974 38.460 -0.374 0.000 0.982 342 Y HN 0.076 nan 8.280 nan 0.000 0.515 343 M N -0.463 118.998 119.600 -0.232 0.000 2.086 343 M HA -0.183 5.140 4.480 1.404 0.000 0.261 343 M C 2.483 178.615 176.300 -0.280 0.000 1.067 343 M CA 1.902 57.024 55.300 -0.296 0.000 1.116 343 M CB -0.655 31.841 32.600 -0.173 0.000 1.348 343 M HN 0.323 nan 8.290 nan 0.000 0.407 344 A N -0.157 122.499 122.820 -0.274 0.000 1.972 344 A HA -0.126 5.036 4.320 1.404 0.000 0.219 344 A C 2.200 179.587 177.584 -0.328 0.000 1.169 344 A CA 2.085 53.876 52.037 -0.410 0.000 0.635 344 A CB -1.093 17.403 19.000 -0.839 0.000 0.810 344 A HN 0.480 nan 8.150 nan 0.000 0.446 345 T N 0.047 114.478 114.554 -0.205 0.000 2.777 345 T HA -0.162 5.031 4.350 1.404 0.000 0.266 345 T C 2.054 176.735 174.700 -0.031 0.000 1.040 345 T CA 1.699 63.803 62.100 0.006 0.000 1.141 345 T CB -0.241 68.647 68.868 0.034 0.000 0.868 345 T HN 0.634 nan 8.240 nan 0.000 0.444 346 Q N 0.188 119.848 119.800 -0.234 0.000 2.079 346 Q HA 0.017 5.200 4.340 1.404 0.000 0.200 346 Q C 2.345 178.246 176.000 -0.165 0.000 0.974 346 Q CA 1.154 56.814 55.803 -0.239 0.000 0.840 346 Q CB -0.325 28.160 28.738 -0.422 0.000 0.898 346 Q HN 0.520 nan 8.270 nan 0.000 0.430 347 I N 0.685 121.172 120.570 -0.138 0.000 2.252 347 I HA -0.253 4.760 4.170 1.404 0.000 0.245 347 I C 2.582 178.621 176.117 -0.131 0.000 1.102 347 I CA 1.260 62.513 61.300 -0.078 0.000 1.385 347 I CB -0.404 37.627 38.000 0.051 0.000 1.064 347 I HN 0.212 nan 8.210 nan 0.000 0.414 348 S N -0.390 115.252 115.700 -0.096 0.000 2.399 348 S HA -0.204 5.108 4.470 1.404 0.000 0.231 348 S C 2.134 176.536 174.600 -0.331 0.000 1.022 348 S CA 1.465 59.505 58.200 -0.267 0.000 0.983 348 S CB -0.582 62.571 63.200 -0.077 0.000 0.803 348 S HN 0.437 nan 8.310 nan 0.000 0.480 349 S N 2.182 117.667 115.700 -0.358 0.000 2.356 349 S HA -0.012 5.300 4.470 1.404 0.000 0.223 349 S C 2.177 176.461 174.600 -0.527 0.000 1.032 349 S CA 1.319 59.155 58.200 -0.606 0.000 1.005 349 S CB -1.013 61.996 63.200 -0.318 0.000 0.867 349 S HN 0.809 nan 8.310 nan 0.000 0.449 350 A N 1.718 124.242 122.820 -0.494 0.000 1.902 350 A HA -0.026 5.137 4.320 1.404 0.000 0.217 350 A C 2.252 179.551 177.584 -0.475 0.000 1.181 350 A CA 1.743 53.394 52.037 -0.642 0.000 0.623 350 A CB -0.589 18.214 19.000 -0.329 0.000 0.818 350 A HN 0.561 nan 8.150 nan 0.000 0.443 351 M N -0.598 118.667 119.600 -0.558 0.000 2.229 351 M HA -0.075 5.247 4.480 1.404 0.000 0.264 351 M C 1.943 177.871 176.300 -0.620 0.000 1.063 351 M CA 1.565 56.362 55.300 -0.838 0.000 1.114 351 M CB -1.296 30.196 32.600 -1.846 0.000 1.387 351 M HN 0.734 nan 8.290 nan 0.000 0.420 352 E N -0.400 119.563 120.200 -0.395 0.000 2.106 352 E HA -0.244 4.948 4.350 1.404 0.000 0.192 352 E C 2.067 178.601 176.600 -0.110 0.000 0.984 352 E CA 1.085 57.405 56.400 -0.133 0.000 0.806 352 E CB -0.229 29.410 29.700 -0.103 0.000 0.750 352 E HN 0.479 nan 8.360 nan 0.000 0.458 353 Y N 1.293 121.402 120.300 -0.318 0.000 2.114 353 Y HA -0.194 5.199 4.550 1.405 0.000 0.284 353 Y C 1.903 177.684 175.900 -0.199 0.000 1.143 353 Y CA 1.816 59.761 58.100 -0.257 0.000 1.135 353 Y CB -0.328 37.864 38.460 -0.448 0.000 0.980 353 Y HN 0.022 nan 8.280 nan 0.000 0.499 354 L N 0.350 121.398 121.223 -0.293 0.000 2.083 354 L HA -0.207 4.976 4.340 1.404 0.000 0.209 354 L C 2.584 179.373 176.870 -0.136 0.000 1.083 354 L CA 1.928 56.600 54.840 -0.279 0.000 0.752 354 L CB -0.728 41.273 42.059 -0.098 0.000 0.899 354 L HN 0.379 nan 8.230 nan 0.000 0.433 355 E N 1.562 121.711 120.200 -0.085 0.000 2.058 355 E HA -0.291 4.902 4.350 1.404 0.000 0.194 355 E C 2.045 178.645 176.600 0.001 0.000 0.997 355 E CA 1.950 58.375 56.400 0.042 0.000 0.801 355 E CB 0.097 29.889 29.700 0.152 0.000 0.746 355 E HN 0.479 nan 8.360 nan 0.000 0.450 356 K N 0.626 120.988 120.400 -0.063 0.000 2.288 356 K HA -0.061 5.101 4.320 1.404 0.000 0.201 356 K C 1.672 178.214 176.600 -0.096 0.000 1.048 356 K CA 1.138 57.388 56.287 -0.062 0.000 0.956 356 K CB 0.135 32.602 32.500 -0.056 0.000 0.746 356 K HN -0.033 nan 8.250 nan 0.000 0.461 357 K N 0.532 120.821 120.400 -0.186 0.000 2.459 357 K HA 0.008 5.170 4.320 1.404 0.000 0.193 357 K C -0.008 176.669 176.600 0.128 0.000 1.030 357 K CA 0.514 56.724 56.287 -0.128 0.000 1.026 357 K CB -0.277 31.971 32.500 -0.421 0.000 0.809 357 K HN 0.363 nan 8.250 nan 0.000 0.504 358 N N -0.160 118.592 118.700 0.087 0.000 2.780 358 N HA -0.186 5.396 4.740 1.404 0.000 0.248 358 N C -1.224 174.349 175.510 0.105 0.000 1.102 358 N CA 0.313 53.414 53.050 0.085 0.000 0.697 358 N CB -1.519 36.989 38.487 0.035 0.000 1.028 358 N HN -0.001 nan 8.380 nan 0.000 0.554 359 F N 0.497 120.396 119.950 -0.084 0.000 2.483 359 F HA 0.628 6.007 4.527 1.421 0.000 0.329 359 F C 1.018 176.807 175.800 -0.019 0.000 1.064 359 F CA -0.813 57.142 58.000 -0.075 0.000 0.986 359 F CB 1.040 39.972 39.000 -0.114 0.000 1.218 359 F HN 0.113 nan 8.300 nan 0.000 0.484 360 I N -0.426 120.225 120.570 0.135 0.000 2.569 360 I HA 0.394 5.406 4.170 1.404 0.000 0.296 360 I C 0.213 176.431 176.117 0.169 0.000 1.028 360 I CA -0.599 60.791 61.300 0.149 0.000 1.082 360 I CB 2.078 40.137 38.000 0.098 0.000 1.264 360 I HN 0.645 nan 8.210 nan 0.000 0.429 361 H N 5.403 124.549 119.070 0.126 0.000 2.370 361 H HA 0.219 5.621 4.556 1.409 0.000 0.304 361 H C 0.791 176.155 175.328 0.059 0.000 1.055 361 H CA 1.388 57.510 56.048 0.124 0.000 1.373 361 H CB 0.495 30.323 29.762 0.110 0.000 1.423 361 H HN 0.834 nan 8.280 nan 0.000 0.533 362 R N -0.189 120.473 120.500 0.270 0.000 3.954 362 R HA -0.165 5.017 4.340 1.404 0.000 0.422 362 R C -0.718 175.709 176.300 0.211 0.000 1.091 362 R CA 1.125 57.312 56.100 0.145 0.000 1.168 362 R CB -1.382 28.832 30.300 -0.144 0.000 1.752 362 R HN 0.359 nan 8.270 nan 0.000 0.547 363 D N 0.109 120.799 120.400 0.483 0.000 3.118 363 D HA 0.203 5.686 4.640 1.404 0.000 0.352 363 D C -0.566 175.842 176.300 0.179 0.000 1.498 363 D CA -0.171 54.007 54.000 0.295 0.000 0.759 363 D CB 0.316 41.216 40.800 0.167 0.000 1.251 363 D HN 0.089 nan 8.370 nan 0.000 0.504 364 L N 1.354 122.625 121.223 0.079 0.000 2.410 364 L HA 0.591 5.774 4.340 1.404 0.000 0.273 364 L C 0.326 177.197 176.870 0.001 0.000 1.144 364 L CA 0.156 54.935 54.840 -0.100 0.000 0.863 364 L CB 0.809 42.904 42.059 0.060 0.000 1.140 364 L HN 0.233 nan 8.230 nan 0.000 0.463 365 A N 2.624 125.389 122.820 -0.092 0.000 2.599 365 A HA 0.609 5.772 4.320 1.404 0.000 0.294 365 A C 0.227 177.790 177.584 -0.035 0.000 1.055 365 A CA 0.036 51.993 52.037 -0.133 0.000 0.683 365 A CB 0.755 19.341 19.000 -0.690 0.000 1.278 365 A HN 0.717 nan 8.150 nan 0.000 0.412 366 A N 0.960 123.833 122.820 0.089 0.000 1.978 366 A HA -0.145 5.018 4.320 1.404 0.000 0.220 366 A C 1.922 179.532 177.584 0.044 0.000 1.170 366 A CA 2.021 54.100 52.037 0.070 0.000 0.636 366 A CB -0.601 18.478 19.000 0.132 0.000 0.810 366 A HN 1.159 nan 8.150 nan 0.000 0.448 367 R N -0.358 120.159 120.500 0.027 0.000 2.241 367 R HA -0.030 5.153 4.340 1.404 0.000 0.224 367 R C 0.747 177.117 176.300 0.116 0.000 1.101 367 R CA 1.730 57.878 56.100 0.079 0.000 0.995 367 R CB -0.664 29.632 30.300 -0.006 0.000 0.870 367 R HN 0.585 nan 8.270 nan 0.000 0.463 368 N N -0.466 118.236 118.700 0.004 0.000 2.235 368 N HA 0.146 5.729 4.740 1.404 0.000 0.209 368 N C -0.930 174.524 175.510 -0.093 0.000 1.122 368 N CA -0.551 52.488 53.050 -0.020 0.000 0.845 368 N CB 0.655 39.113 38.487 -0.049 0.000 1.004 368 N HN 0.132 nan 8.380 nan 0.000 0.499 369 C N 0.690 119.945 119.300 -0.076 0.000 2.454 369 C HA 0.583 5.886 4.460 1.404 0.000 0.336 369 C C -0.038 174.887 174.990 -0.109 0.000 1.189 369 C CA -0.935 58.020 59.018 -0.105 0.000 1.877 369 C CB 0.843 28.527 27.740 -0.093 0.000 2.348 369 C HN 0.235 nan 8.230 nan 0.000 0.508 370 L N 1.617 122.759 121.223 -0.136 0.000 2.323 370 L HA 0.815 5.997 4.340 1.404 0.000 0.265 370 L C -0.829 175.930 176.870 -0.186 0.000 1.012 370 L CA -0.653 54.091 54.840 -0.160 0.000 0.820 370 L CB 1.697 43.651 42.059 -0.176 0.000 1.334 370 L HN 0.325 nan 8.230 nan 0.000 0.427 371 V N 0.605 120.389 119.914 -0.216 0.000 2.540 371 V HA 0.740 5.703 4.120 1.404 0.000 0.302 371 V C 0.368 176.364 176.094 -0.163 0.000 1.035 371 V CA -0.368 61.754 62.300 -0.297 0.000 0.873 371 V CB 1.410 32.840 31.823 -0.655 0.000 0.992 371 V HN 0.914 nan 8.190 nan 0.000 0.428 372 G N 2.465 111.184 108.800 -0.135 0.000 2.971 372 G HA2 0.558 5.360 3.960 1.404 0.000 0.235 372 G HA3 0.558 5.360 3.960 1.404 0.000 0.235 372 G C -0.540 174.362 174.900 0.003 0.000 1.351 372 G CA -0.538 44.556 45.100 -0.009 0.000 1.039 372 G HN 0.534 nan 8.290 nan 0.000 0.563 373 E N 1.051 121.288 120.200 0.061 0.000 2.404 373 E HA 0.051 5.244 4.350 1.404 0.000 0.261 373 E C -0.085 176.454 176.600 -0.102 0.000 1.074 373 E CA -0.097 56.312 56.400 0.016 0.000 0.917 373 E CB 0.353 30.096 29.700 0.071 0.000 0.965 373 E HN 0.457 nan 8.360 nan 0.000 0.433 374 N N 2.526 121.094 118.700 -0.218 0.000 2.740 374 N HA -0.215 5.368 4.740 1.404 0.000 0.248 374 N C -0.556 174.869 175.510 -0.142 0.000 1.062 374 N CA 0.971 53.871 53.050 -0.249 0.000 0.704 374 N CB -1.261 37.188 38.487 -0.064 0.000 0.968 374 N HN 0.587 nan 8.380 nan 0.000 0.547 375 H N -3.982 115.069 119.070 -0.032 0.000 2.861 375 H HA -0.212 5.187 4.556 1.404 0.000 0.289 375 H C 0.639 175.960 175.328 -0.012 0.000 1.176 375 H CA 1.045 57.090 56.048 -0.006 0.000 1.146 375 H CB -1.615 28.264 29.762 0.196 0.000 1.330 375 H HN 0.463 nan 8.280 nan 0.000 0.379 376 L N 0.917 122.148 121.223 0.012 0.000 2.455 376 L HA 0.332 5.515 4.340 1.404 0.000 0.272 376 L C 0.040 176.815 176.870 -0.158 0.000 1.174 376 L CA 0.099 54.907 54.840 -0.054 0.000 0.869 376 L CB 0.835 42.873 42.059 -0.037 0.000 1.130 376 L HN 0.049 nan 8.230 nan 0.000 0.474 377 V N 5.617 125.401 119.914 -0.217 0.000 2.656 377 V HA 0.584 5.546 4.120 1.404 0.000 0.307 377 V C -0.297 175.699 176.094 -0.162 0.000 1.051 377 V CA -0.871 61.302 62.300 -0.211 0.000 0.893 377 V CB 1.861 33.534 31.823 -0.249 0.000 0.999 377 V HN 0.778 nan 8.190 nan 0.000 0.426 378 K N 2.867 123.190 120.400 -0.128 0.000 2.464 378 K HA 0.682 5.844 4.320 1.404 0.000 0.253 378 K C -1.344 175.209 176.600 -0.079 0.000 0.933 378 K CA -0.813 55.426 56.287 -0.080 0.000 0.801 378 K CB 2.869 35.340 32.500 -0.050 0.000 1.271 378 K HN 0.384 nan 8.250 nan 0.000 0.430 379 V N 1.894 121.781 119.914 -0.045 0.000 2.732 379 V HA 0.509 5.472 4.120 1.404 0.000 0.297 379 V C 0.233 176.266 176.094 -0.101 0.000 1.060 379 V CA 0.019 62.269 62.300 -0.083 0.000 1.038 379 V CB 1.181 32.969 31.823 -0.058 0.000 1.003 379 V HN 1.013 nan 8.190 nan 0.000 0.481 380 A N 2.431 125.065 122.820 -0.310 0.000 2.681 380 A HA 0.715 5.878 4.320 1.404 0.000 0.278 380 A C -0.787 176.287 177.584 -0.849 0.000 1.272 380 A CA -0.562 51.138 52.037 -0.561 0.000 0.750 380 A CB 0.646 19.498 19.000 -0.246 0.000 1.351 380 A HN 0.756 nan 8.150 nan 0.000 0.514 381 D N -0.733 119.289 120.400 -0.630 0.000 3.400 381 D HA -0.149 5.334 4.640 1.404 0.000 0.226 381 D C -0.613 175.330 176.300 -0.594 0.000 1.152 381 D CA 1.103 54.863 54.000 -0.400 0.000 1.008 381 D CB -1.137 39.578 40.800 -0.143 0.000 0.866 381 D HN 0.443 nan 8.370 nan 0.000 0.402 382 F N -0.326 119.533 119.950 -0.152 0.000 2.730 382 F HA 0.299 5.663 4.527 1.395 0.000 0.295 382 F C 2.275 177.939 175.800 -0.227 0.000 1.143 382 F CA -0.153 57.683 58.000 -0.274 0.000 1.367 382 F CB 0.495 39.382 39.000 -0.190 0.000 0.970 382 F HN 0.345 nan 8.300 nan 0.000 0.514 383 G N 0.501 109.253 108.800 -0.081 0.000 2.485 383 G HA2 -0.195 4.608 3.960 1.404 0.000 0.221 383 G HA3 -0.195 4.608 3.960 1.404 0.000 0.221 383 G C 1.373 176.220 174.900 -0.087 0.000 1.115 383 G CA 0.852 45.913 45.100 -0.064 0.000 0.751 383 G HN 0.453 nan 8.290 nan 0.000 0.567 384 L N 0.666 121.806 121.223 -0.138 0.000 2.766 384 L HA 0.233 5.416 4.340 1.404 0.000 0.242 384 L C 0.636 177.384 176.870 -0.204 0.000 1.136 384 L CA -0.354 54.389 54.840 -0.162 0.000 0.933 384 L CB 0.473 42.440 42.059 -0.152 0.000 1.241 384 L HN -0.045 nan 8.230 nan 0.000 0.522 385 S N 1.127 116.728 115.700 -0.165 0.000 2.552 385 S HA 0.225 5.537 4.470 1.404 0.000 0.289 385 S C 0.105 174.626 174.600 -0.131 0.000 1.304 385 S CA 0.132 58.280 58.200 -0.086 0.000 1.063 385 S CB 0.720 63.969 63.200 0.082 0.000 0.848 385 S HN 0.219 nan 8.310 nan 0.000 0.499 386 R N 1.505 121.886 120.500 -0.197 0.000 2.621 386 R HA 0.511 5.693 4.340 1.404 0.000 0.284 386 R C -1.486 174.424 176.300 -0.649 0.000 0.998 386 R CA -0.777 55.083 56.100 -0.400 0.000 0.895 386 R CB 0.839 30.814 30.300 -0.542 0.000 1.195 386 R HN 0.509 nan 8.270 nan 0.000 0.450 387 L N 4.602 125.255 121.223 -0.950 0.000 2.281 387 L HA 0.460 5.643 4.340 1.404 0.000 0.285 387 L C -0.816 175.709 176.870 -0.575 0.000 1.074 387 L CA 0.378 54.418 54.840 -1.333 0.000 0.817 387 L CB 0.741 42.081 42.059 -1.199 0.000 1.168 387 L HN 0.668 nan 8.230 nan 0.000 0.434 388 M N 4.185 123.556 119.600 -0.381 0.000 2.249 388 M HA 0.225 5.547 4.480 1.404 0.000 0.351 388 M C 1.227 177.458 176.300 -0.115 0.000 1.180 388 M CA -0.039 55.157 55.300 -0.173 0.000 1.127 388 M CB 1.618 34.177 32.600 -0.069 0.000 1.546 388 M HN 0.861 nan 8.290 nan 0.000 0.461 389 T N -0.935 113.582 114.554 -0.062 0.000 3.033 389 T HA 0.212 5.404 4.350 1.404 0.000 0.248 389 T C 0.902 175.596 174.700 -0.010 0.000 1.040 389 T CA 0.522 62.600 62.100 -0.037 0.000 1.133 389 T CB 0.022 68.875 68.868 -0.024 0.000 0.895 389 T HN 0.731 nan 8.240 nan 0.000 0.465 390 G N 0.213 109.018 108.800 0.009 0.000 2.849 390 G HA2 0.421 5.223 3.960 1.404 0.000 0.174 390 G HA3 0.421 5.223 3.960 1.404 0.000 0.174 390 G C -0.001 174.914 174.900 0.026 0.000 1.370 390 G CA 0.138 45.249 45.100 0.019 0.000 1.040 390 G HN 0.229 nan 8.290 nan 0.000 0.582 391 D N -1.646 118.774 120.400 0.033 0.000 2.388 391 D HA 0.163 5.645 4.640 1.404 0.000 0.208 391 D C 1.148 177.484 176.300 0.060 0.000 1.035 391 D CA 0.915 54.938 54.000 0.039 0.000 0.875 391 D CB 0.469 41.285 40.800 0.028 0.000 0.984 391 D HN 0.483 nan 8.370 nan 0.000 0.508 392 T N -3.312 111.285 114.554 0.071 0.000 2.865 392 T HA 0.477 5.670 4.350 1.404 0.000 0.294 392 T C -1.386 173.414 174.700 0.167 0.000 1.119 392 T CA -0.918 61.246 62.100 0.105 0.000 1.007 392 T CB 1.821 70.723 68.868 0.058 0.000 1.225 392 T HN -0.020 nan 8.240 nan 0.000 0.515 393 Y N 0.410 120.761 120.300 0.085 0.000 2.373 393 Y HA 0.586 5.132 4.550 -0.007 0.000 0.336 393 Y C -0.955 175.041 175.900 0.159 0.000 0.979 393 Y CA -0.620 57.532 58.100 0.087 0.000 1.080 393 Y CB 2.120 40.616 38.460 0.060 0.000 1.190 393 Y HN 0.879 nan 8.280 nan 0.000 0.446 394 T N 6.382 120.538 114.554 -0.662 0.000 2.753 394 T HA 0.684 5.876 4.350 1.404 0.000 0.297 394 T C 0.024 174.263 174.700 -0.769 0.000 0.981 394 T CA -0.342 61.481 62.100 -0.462 0.000 0.956 394 T CB 0.498 69.238 68.868 -0.214 0.000 0.936 394 T HN 0.848 nan 8.240 nan 0.000 0.463 395 A N 5.554 128.168 122.820 -0.343 0.000 2.425 395 A HA 0.532 5.694 4.320 1.404 0.000 0.242 395 A C -2.186 175.407 177.584 0.014 0.000 1.077 395 A CA -1.281 50.709 52.037 -0.079 0.000 0.781 395 A CB -0.367 18.844 19.000 0.352 0.000 1.020 395 A HN 0.485 nan 8.150 nan 0.000 0.494 396 P HA 0.249 nan 4.420 nan 0.000 0.266 396 P C -0.096 177.236 177.300 0.053 0.000 1.195 396 P CA 0.426 63.550 63.100 0.040 0.000 0.768 396 P CB 0.506 32.235 31.700 0.049 0.000 0.838 397 A N 2.900 125.738 122.820 0.029 0.000 2.520 397 A HA 0.414 5.577 4.320 1.404 0.000 0.235 397 A C 1.615 179.196 177.584 -0.006 0.000 1.065 397 A CA 0.851 52.900 52.037 0.021 0.000 0.764 397 A CB -1.215 17.791 19.000 0.010 0.000 1.002 397 A HN 0.866 nan 8.150 nan 0.000 0.502 398 G N 0.314 109.092 108.800 -0.036 0.000 2.268 398 G HA2 0.122 4.925 3.960 1.404 0.000 0.240 398 G HA3 0.122 4.925 3.960 1.404 0.000 0.240 398 G C 0.754 175.579 174.900 -0.125 0.000 1.010 398 G CA 0.557 45.615 45.100 -0.070 0.000 0.618 398 G HN 2.298 nan 8.290 nan 0.000 0.516 399 A N 0.565 123.312 122.820 -0.121 0.000 2.483 399 A HA 0.548 5.711 4.320 1.404 0.000 0.238 399 A C 0.519 177.761 177.584 -0.569 0.000 1.070 399 A CA 0.981 52.899 52.037 -0.198 0.000 0.770 399 A CB 0.218 19.207 19.000 -0.018 0.000 1.008 399 A HN 0.552 nan 8.150 nan 0.000 0.497 400 K N 0.786 120.870 120.400 -0.526 0.000 2.259 400 K HA 0.663 5.826 4.320 1.404 0.000 0.252 400 K C -1.420 174.853 176.600 -0.545 0.000 0.936 400 K CA -0.180 55.717 56.287 -0.650 0.000 0.810 400 K CB 1.734 34.069 32.500 -0.275 0.000 1.143 400 K HN 0.586 nan 8.250 nan 0.000 0.427 401 F N 0.113 120.117 119.950 0.091 0.000 2.611 401 F HA 0.426 5.772 4.527 1.364 0.000 0.324 401 F C -2.293 173.586 175.800 0.132 0.000 1.061 401 F CA -3.181 54.896 58.000 0.129 0.000 0.954 401 F CB 0.364 39.498 39.000 0.224 0.000 1.301 401 F HN 0.247 nan 8.300 nan 0.000 0.482 402 P HA 0.122 nan 4.420 nan 0.000 0.266 402 P C 1.032 178.596 177.300 0.440 0.000 1.419 402 P CA 0.062 63.374 63.100 0.352 0.000 1.112 402 P CB -0.051 31.815 31.700 0.277 0.000 1.438 403 I N 2.442 123.202 120.570 0.317 0.000 2.121 403 I HA -0.334 4.678 4.170 1.404 0.000 0.243 403 I C 1.818 178.044 176.117 0.181 0.000 1.047 403 I CA 1.932 63.360 61.300 0.214 0.000 1.308 403 I CB -1.094 36.973 38.000 0.111 0.000 1.015 403 I HN 0.386 nan 8.210 nan 0.000 0.410 404 K N -1.026 119.505 120.400 0.218 0.000 2.209 404 K HA -0.168 4.995 4.320 1.404 0.000 0.204 404 K C 1.859 178.472 176.600 0.021 0.000 1.048 404 K CA 1.192 57.487 56.287 0.013 0.000 0.940 404 K CB -0.099 32.233 32.500 -0.279 0.000 0.729 404 K HN 0.479 nan 8.250 nan 0.000 0.451 405 W N 1.123 122.574 121.300 0.251 0.000 3.220 405 W HA 0.120 5.622 4.660 1.403 0.000 0.328 405 W C -0.060 176.641 176.519 0.302 0.000 1.205 405 W CA -0.178 57.356 57.345 0.314 0.000 1.773 405 W CB 0.416 30.033 29.460 0.261 0.000 1.086 405 W HN -0.178 nan 8.180 nan 0.000 0.622 406 T N 1.660 116.417 114.554 0.338 0.000 2.771 406 T HA 0.474 5.667 4.350 1.404 0.000 0.291 406 T C 0.465 174.919 174.700 -0.410 0.000 0.954 406 T CA -0.279 61.852 62.100 0.051 0.000 1.045 406 T CB 1.843 70.750 68.868 0.066 0.000 0.917 406 T HN -0.018 nan 8.240 nan 0.000 0.484 407 A N 5.417 127.815 122.820 -0.703 0.000 2.466 407 A HA 0.359 5.522 4.320 1.404 0.000 0.238 407 A C -1.125 175.871 177.584 -0.980 0.000 1.074 407 A CA -1.182 50.044 52.037 -1.352 0.000 0.774 407 A CB -0.145 18.355 19.000 -0.833 0.000 1.015 407 A HN 0.522 nan 8.150 nan 0.000 0.498 408 P HA -0.228 nan 4.420 nan 0.000 0.216 408 P C 1.354 178.326 177.300 -0.546 0.000 1.153 408 P CA 1.738 64.388 63.100 -0.750 0.000 0.858 408 P CB 0.080 30.931 31.700 -1.414 0.000 0.789 409 E N -0.452 119.381 120.200 -0.611 0.000 2.204 409 E HA -0.100 5.092 4.350 1.404 0.000 0.194 409 E C 1.522 177.865 176.600 -0.429 0.000 0.989 409 E CA 1.403 57.590 56.400 -0.356 0.000 0.824 409 E CB -1.016 28.545 29.700 -0.232 0.000 0.756 409 E HN 0.191 nan 8.360 nan 0.000 0.477 410 S N 1.169 116.478 115.700 -0.652 0.000 2.377 410 S HA 0.076 5.389 4.470 1.404 0.000 0.223 410 S C 2.161 176.367 174.600 -0.656 0.000 1.030 410 S CA 0.550 58.165 58.200 -0.975 0.000 0.970 410 S CB -0.207 62.089 63.200 -1.506 0.000 0.830 410 S HN 0.164 nan 8.310 nan 0.000 0.473 411 L N 1.162 122.117 121.223 -0.446 0.000 2.046 411 L HA -0.096 5.086 4.340 1.404 0.000 0.208 411 L C 2.723 179.417 176.870 -0.293 0.000 1.077 411 L CA 1.323 56.056 54.840 -0.178 0.000 0.747 411 L CB -0.546 41.439 42.059 -0.124 0.000 0.896 411 L HN 0.340 nan 8.230 nan 0.000 0.432 412 A N -1.167 121.322 122.820 -0.552 0.000 1.935 412 A HA -0.086 5.077 4.320 1.404 0.000 0.214 412 A C 1.394 178.487 177.584 -0.818 0.000 1.178 412 A CA 1.037 52.549 52.037 -0.874 0.000 0.640 412 A CB -0.276 17.958 19.000 -1.276 0.000 0.825 412 A HN 0.513 nan 8.150 nan 0.000 0.447 413 Y N -1.715 118.506 120.300 -0.132 0.000 2.675 413 Y HA 0.298 5.685 4.550 1.396 0.000 0.248 413 Y C 0.560 176.408 175.900 -0.086 0.000 1.161 413 Y CA -0.404 57.640 58.100 -0.094 0.000 1.203 413 Y CB -0.167 38.235 38.460 -0.097 0.000 1.262 413 Y HN 0.357 nan 8.280 nan 0.000 0.544 414 N N 0.926 119.607 118.700 -0.031 0.000 2.714 414 N HA -0.172 5.410 4.740 1.404 0.000 0.250 414 N C -0.928 174.539 175.510 -0.073 0.000 1.117 414 N CA 0.314 53.386 53.050 0.036 0.000 0.719 414 N CB -0.326 38.309 38.487 0.247 0.000 1.081 414 N HN 0.133 nan 8.380 nan 0.000 0.557 415 K N 0.856 121.102 120.400 -0.257 0.000 2.234 415 K HA 0.369 5.532 4.320 1.404 0.000 0.277 415 K C -0.361 175.999 176.600 -0.401 0.000 1.038 415 K CA 0.156 56.338 56.287 -0.176 0.000 0.888 415 K CB 0.471 32.921 32.500 -0.083 0.000 1.091 415 K HN 0.033 nan 8.250 nan 0.000 0.467 416 F N 0.142 120.082 119.950 -0.016 0.000 2.561 416 F HA 0.441 5.830 4.527 1.435 0.000 0.321 416 F C 0.757 176.605 175.800 0.081 0.000 1.065 416 F CA -0.440 57.580 58.000 0.033 0.000 0.934 416 F CB 2.064 41.130 39.000 0.109 0.000 1.215 416 F HN 0.572 nan 8.300 nan 0.000 0.471 417 S N 0.841 116.694 115.700 0.256 0.000 2.661 417 S HA 0.389 5.701 4.470 1.404 0.000 0.268 417 S C 0.478 175.198 174.600 0.201 0.000 1.162 417 S CA -0.752 57.560 58.200 0.186 0.000 0.817 417 S CB 0.498 63.764 63.200 0.109 0.000 1.141 417 S HN 0.764 nan 8.310 nan 0.000 0.477 418 I N -1.269 119.408 120.570 0.178 0.000 2.423 418 I HA -0.057 4.956 4.170 1.404 0.000 0.254 418 I C 1.811 178.052 176.117 0.207 0.000 1.151 418 I CA 1.079 62.519 61.300 0.233 0.000 1.421 418 I CB -0.536 37.591 38.000 0.212 0.000 1.079 418 I HN 0.361 nan 8.210 nan 0.000 0.431 419 K N 1.804 122.279 120.400 0.124 0.000 2.211 419 K HA -0.054 5.108 4.320 1.404 0.000 0.203 419 K C 2.397 179.086 176.600 0.148 0.000 1.050 419 K CA 1.655 57.992 56.287 0.083 0.000 0.945 419 K CB -0.489 32.042 32.500 0.052 0.000 0.732 419 K HN 0.657 nan 8.250 nan 0.000 0.451 420 S N 0.757 116.554 115.700 0.163 0.000 2.436 420 S HA -0.068 5.244 4.470 1.404 0.000 0.228 420 S C 1.448 176.250 174.600 0.336 0.000 1.014 420 S CA 0.745 59.052 58.200 0.178 0.000 0.950 420 S CB -0.014 63.222 63.200 0.060 0.000 0.784 420 S HN 0.096 nan 8.310 nan 0.000 0.504 421 D N 1.659 122.281 120.400 0.369 0.000 2.144 421 D HA 0.018 5.501 4.640 1.404 0.000 0.200 421 D C 2.056 178.686 176.300 0.550 0.000 0.978 421 D CA 0.682 54.968 54.000 0.478 0.000 0.833 421 D CB -0.355 40.759 40.800 0.524 0.000 0.961 421 D HN 0.299 nan 8.370 nan 0.000 0.470 422 V N 0.894 120.986 119.914 0.298 0.000 2.343 422 V HA -0.198 4.765 4.120 1.404 0.000 0.247 422 V C 2.192 178.457 176.094 0.285 0.000 1.051 422 V CA 1.275 63.575 62.300 -0.000 0.000 1.036 422 V CB -0.441 31.205 31.823 -0.294 0.000 0.654 422 V HN 0.397 nan 8.190 nan 0.000 0.451 423 W N 1.265 122.677 121.300 0.186 0.000 2.335 423 W HA -0.257 5.249 4.660 1.410 0.000 0.311 423 W C 2.481 179.251 176.519 0.418 0.000 1.213 423 W CA 2.498 60.025 57.345 0.302 0.000 1.274 423 W CB -0.600 28.993 29.460 0.221 0.000 1.148 423 W HN 0.296 nan 8.180 nan 0.000 0.498 424 A N 0.204 123.466 122.820 0.737 0.000 1.940 424 A HA -0.258 4.905 4.320 1.404 0.000 0.219 424 A C 1.943 179.857 177.584 0.551 0.000 1.176 424 A CA 1.719 54.158 52.037 0.671 0.000 0.631 424 A CB -1.621 17.723 19.000 0.574 0.000 0.814 424 A HN 0.393 nan 8.150 nan 0.000 0.446 425 F N 1.188 121.354 119.950 0.359 0.000 2.216 425 F HA -0.016 5.352 4.527 1.402 0.000 0.300 425 F C 2.230 178.135 175.800 0.175 0.000 1.085 425 F CA 1.319 59.482 58.000 0.271 0.000 1.326 425 F CB -0.574 38.639 39.000 0.355 0.000 1.027 425 F HN 0.198 nan 8.300 nan 0.000 0.497 426 G N -0.112 108.784 108.800 0.161 0.000 2.418 426 G HA2 -0.209 4.594 3.960 1.404 0.000 0.217 426 G HA3 -0.209 4.594 3.960 1.404 0.000 0.217 426 G C 1.700 176.718 174.900 0.195 0.000 1.158 426 G CA 1.157 46.164 45.100 -0.156 0.000 0.771 426 G HN 0.328 nan 8.290 nan 0.000 0.545 427 V N 0.778 120.964 119.914 0.452 0.000 2.515 427 V HA -0.090 4.872 4.120 1.404 0.000 0.250 427 V C 2.616 178.879 176.094 0.282 0.000 1.058 427 V CA 1.383 63.883 62.300 0.332 0.000 1.064 427 V CB -0.339 31.511 31.823 0.046 0.000 0.675 427 V HN 0.350 nan 8.190 nan 0.000 0.461 428 L N -0.186 121.172 121.223 0.226 0.000 2.093 428 L HA -0.073 5.110 4.340 1.404 0.000 0.208 428 L C 2.130 178.962 176.870 -0.063 0.000 1.085 428 L CA 1.731 56.647 54.840 0.127 0.000 0.755 428 L CB -0.747 41.324 42.059 0.020 0.000 0.904 428 L HN 0.201 nan 8.230 nan 0.000 0.435 429 L N -2.095 118.984 121.223 -0.240 0.000 2.083 429 L HA -0.251 4.932 4.340 1.404 0.000 0.209 429 L C 2.400 179.258 176.870 -0.021 0.000 1.083 429 L CA 1.667 56.360 54.840 -0.245 0.000 0.752 429 L CB -0.653 41.240 42.059 -0.277 0.000 0.899 429 L HN 0.471 nan 8.230 nan 0.000 0.433 430 W N 1.275 122.551 121.300 -0.041 0.000 2.388 430 W HA -0.174 5.329 4.660 1.404 0.000 0.294 430 W C 2.429 178.942 176.519 -0.010 0.000 1.212 430 W CA 1.508 58.867 57.345 0.024 0.000 1.271 430 W CB 0.075 29.602 29.460 0.111 0.000 1.126 430 W HN 0.108 nan 8.180 nan 0.000 0.535 431 E N -0.030 120.304 120.200 0.223 0.000 2.072 431 E HA -0.237 4.956 4.350 1.404 0.000 0.191 431 E C 2.109 178.658 176.600 -0.085 0.000 0.985 431 E CA 1.685 58.158 56.400 0.122 0.000 0.801 431 E CB -0.483 29.369 29.700 0.254 0.000 0.750 431 E HN 0.356 nan 8.360 nan 0.000 0.452 432 I N 1.371 121.871 120.570 -0.117 0.000 2.142 432 I HA -0.269 4.744 4.170 1.404 0.000 0.240 432 I C 2.626 178.519 176.117 -0.373 0.000 1.078 432 I CA 1.029 62.198 61.300 -0.220 0.000 1.343 432 I CB -0.389 37.490 38.000 -0.202 0.000 1.046 432 I HN 0.070 nan 8.210 nan 0.000 0.405 433 A N 0.457 123.080 122.820 -0.329 0.000 1.986 433 A HA -0.227 4.935 4.320 1.404 0.000 0.220 433 A C 2.168 179.499 177.584 -0.420 0.000 1.171 433 A CA 2.388 54.208 52.037 -0.361 0.000 0.640 433 A CB -1.075 17.749 19.000 -0.293 0.000 0.811 433 A HN 0.567 nan 8.150 nan 0.000 0.451 434 T N -6.655 107.601 114.554 -0.497 0.000 3.145 434 T HA 0.278 5.471 4.350 1.404 0.000 0.255 434 T C 0.256 174.909 174.700 -0.077 0.000 1.039 434 T CA 0.137 62.007 62.100 -0.383 0.000 0.928 434 T CB -0.700 67.724 68.868 -0.741 0.000 1.029 434 T HN 0.519 nan 8.240 nan 0.000 0.554 435 Y N 1.134 121.343 120.300 -0.152 0.000 3.589 435 Y HA -0.140 5.253 4.550 1.405 0.000 0.218 435 Y C 1.418 177.297 175.900 -0.035 0.000 1.234 435 Y CA 0.903 58.958 58.100 -0.076 0.000 1.576 435 Y CB -1.959 36.458 38.460 -0.072 0.000 1.487 435 Y HN 0.737 nan 8.280 nan 0.000 0.616 436 G N -0.944 107.887 108.800 0.052 0.000 2.130 436 G HA2 -0.297 4.506 3.960 1.404 0.000 0.216 436 G HA3 -0.297 4.506 3.960 1.404 0.000 0.216 436 G C 0.207 175.187 174.900 0.133 0.000 0.999 436 G CA -0.066 45.102 45.100 0.112 0.000 0.686 436 G HN 0.389 nan 8.290 nan 0.000 0.515 437 M N 1.030 120.680 119.600 0.084 0.000 2.240 437 M HA 0.358 5.680 4.480 1.404 0.000 0.333 437 M C 0.881 177.378 176.300 0.328 0.000 1.110 437 M CA 0.179 55.575 55.300 0.160 0.000 1.173 437 M CB 0.735 33.386 32.600 0.085 0.000 1.458 437 M HN 0.153 nan 8.290 nan 0.000 0.458 438 S N 2.985 118.866 115.700 0.301 0.000 2.528 438 S HA 0.286 5.599 4.470 1.404 0.000 0.277 438 S C -2.200 172.542 174.600 0.236 0.000 1.297 438 S CA -1.146 57.224 58.200 0.283 0.000 1.052 438 S CB 0.272 63.601 63.200 0.215 0.000 0.917 438 S HN 0.375 nan 8.310 nan 0.000 0.492 439 P HA 0.004 nan 4.420 nan 0.000 0.270 439 P C -0.672 176.421 177.300 -0.345 0.000 1.221 439 P CA -0.018 62.777 63.100 -0.507 0.000 0.788 439 P CB -0.064 31.211 31.700 -0.708 0.000 0.904 440 Y N -2.150 117.826 120.300 -0.540 0.000 2.976 440 Y HA -0.185 5.207 4.550 1.403 0.000 0.204 440 Y C -1.628 174.203 175.900 -0.116 0.000 1.257 440 Y CA -0.535 57.399 58.100 -0.278 0.000 0.856 440 Y CB -2.428 35.902 38.460 -0.216 0.000 1.222 440 Y HN 0.390 nan 8.280 nan 0.000 0.442 441 P HA 0.033 nan 4.420 nan 0.000 0.256 441 P C 1.162 178.506 177.300 0.073 0.000 1.173 441 P CA 2.206 65.359 63.100 0.089 0.000 0.768 441 P CB 0.450 32.231 31.700 0.135 0.000 0.758 442 G N 3.383 112.222 108.800 0.065 0.000 2.328 442 G HA2 -0.312 4.490 3.960 1.404 0.000 0.256 442 G HA3 -0.312 4.490 3.960 1.404 0.000 0.256 442 G C 0.388 175.302 174.900 0.023 0.000 1.014 442 G CA -0.157 44.968 45.100 0.042 0.000 0.620 442 G HN 0.513 nan 8.290 nan 0.000 0.530 443 I N 1.969 122.554 120.570 0.025 0.000 2.648 443 I HA 0.139 5.151 4.170 1.404 0.000 0.284 443 I C 0.540 176.647 176.117 -0.017 0.000 1.153 443 I CA -0.266 61.026 61.300 -0.013 0.000 1.426 443 I CB 0.642 38.633 38.000 -0.015 0.000 1.381 443 I HN 0.140 nan 8.210 nan 0.000 0.571 444 D N 6.231 126.609 120.400 -0.036 0.000 2.348 444 D HA 0.062 5.544 4.640 1.404 0.000 0.253 444 D C 1.148 177.420 176.300 -0.045 0.000 1.161 444 D CA -0.116 53.867 54.000 -0.028 0.000 0.876 444 D CB 1.234 42.017 40.800 -0.027 0.000 1.160 444 D HN 0.458 nan 8.370 nan 0.000 0.459 445 L N 3.141 124.348 121.223 -0.028 0.000 2.137 445 L HA -0.286 4.896 4.340 1.404 0.000 0.213 445 L C 2.454 179.301 176.870 -0.038 0.000 1.085 445 L CA 1.572 56.391 54.840 -0.035 0.000 0.760 445 L CB -0.634 41.427 42.059 0.003 0.000 0.893 445 L HN 0.466 nan 8.230 nan 0.000 0.434 446 S N -1.439 114.244 115.700 -0.028 0.000 2.515 446 S HA -0.113 5.200 4.470 1.404 0.000 0.231 446 S C 1.662 176.249 174.600 -0.021 0.000 0.987 446 S CA 0.453 58.640 58.200 -0.022 0.000 0.936 446 S CB -0.020 63.169 63.200 -0.019 0.000 0.766 446 S HN 0.455 nan 8.310 nan 0.000 0.528 447 Q N 0.432 120.207 119.800 -0.043 0.000 2.319 447 Q HA 0.325 5.507 4.340 1.404 0.000 0.209 447 Q C 2.077 178.029 176.000 -0.080 0.000 0.884 447 Q CA 0.172 55.944 55.803 -0.052 0.000 0.938 447 Q CB -0.227 28.468 28.738 -0.073 0.000 1.098 447 Q HN 0.483 nan 8.270 nan 0.000 0.517 448 V N 0.758 120.602 119.914 -0.117 0.000 2.233 448 V HA -0.312 4.650 4.120 1.404 0.000 0.247 448 V C 2.061 178.087 176.094 -0.114 0.000 1.050 448 V CA 2.150 64.317 62.300 -0.222 0.000 1.010 448 V CB -0.764 30.857 31.823 -0.337 0.000 0.637 448 V HN 0.286 nan 8.190 nan 0.000 0.444 449 Y N 0.988 121.217 120.300 -0.118 0.000 2.128 449 Y HA -0.277 5.116 4.550 1.404 0.000 0.284 449 Y C 2.622 178.533 175.900 0.019 0.000 1.154 449 Y CA 2.279 60.352 58.100 -0.045 0.000 1.149 449 Y CB -0.231 38.197 38.460 -0.054 0.000 0.976 449 Y HN 0.361 nan 8.280 nan 0.000 0.505 450 E N -0.100 120.154 120.200 0.090 0.000 2.085 450 E HA -0.237 4.955 4.350 1.404 0.000 0.194 450 E C 2.242 178.808 176.600 -0.057 0.000 0.994 450 E CA 1.512 57.925 56.400 0.021 0.000 0.801 450 E CB -0.316 29.403 29.700 0.032 0.000 0.743 450 E HN 0.505 nan 8.360 nan 0.000 0.453 451 L N 0.590 121.779 121.223 -0.057 0.000 2.017 451 L HA -0.216 4.966 4.340 1.404 0.000 0.208 451 L C 2.519 179.430 176.870 0.068 0.000 1.073 451 L CA 0.974 55.799 54.840 -0.025 0.000 0.745 451 L CB -0.449 41.558 42.059 -0.088 0.000 0.894 451 L HN 0.185 nan 8.230 nan 0.000 0.432 452 L N -0.370 120.882 121.223 0.049 0.000 2.042 452 L HA -0.261 4.921 4.340 1.404 0.000 0.210 452 L C 2.569 179.480 176.870 0.068 0.000 1.076 452 L CA 1.491 56.419 54.840 0.148 0.000 0.749 452 L CB -0.591 41.560 42.059 0.153 0.000 0.893 452 L HN 0.354 nan 8.230 nan 0.000 0.432 453 E N 0.690 120.789 120.200 -0.168 0.000 2.204 453 E HA -0.219 4.974 4.350 1.404 0.000 0.195 453 E C 1.709 178.083 176.600 -0.377 0.000 0.990 453 E CA 1.055 57.124 56.400 -0.552 0.000 0.821 453 E CB 0.171 29.602 29.700 -0.449 0.000 0.750 453 E HN 0.415 nan 8.360 nan 0.000 0.477 454 K N 0.034 120.336 120.400 -0.162 0.000 2.487 454 K HA -0.027 5.135 4.320 1.404 0.000 0.192 454 K C -0.009 176.568 176.600 -0.038 0.000 1.027 454 K CA 0.661 56.891 56.287 -0.094 0.000 1.054 454 K CB 0.324 32.803 32.500 -0.036 0.000 0.824 454 K HN 0.074 nan 8.250 nan 0.000 0.510 455 D N -1.416 118.970 120.400 -0.023 0.000 3.103 455 D HA -0.221 5.261 4.640 1.404 0.000 0.211 455 D C -0.771 175.586 176.300 0.096 0.000 1.100 455 D CA 0.341 54.364 54.000 0.039 0.000 0.961 455 D CB -1.405 39.398 40.800 0.006 0.000 1.093 455 D HN 0.352 nan 8.370 nan 0.000 0.427 456 Y N 1.360 121.675 120.300 0.025 0.000 2.346 456 Y HA 0.549 5.940 4.550 1.403 0.000 0.330 456 Y C 0.131 176.069 175.900 0.063 0.000 1.178 456 Y CA 0.184 58.307 58.100 0.039 0.000 1.331 456 Y CB 0.515 38.986 38.460 0.019 0.000 1.253 456 Y HN -0.088 nan 8.280 nan 0.000 0.529 457 R N 5.674 125.638 120.500 -0.893 0.000 2.707 457 R HA 0.312 5.495 4.340 1.404 0.000 0.272 457 R C -0.932 174.848 176.300 -0.866 0.000 1.011 457 R CA -1.131 54.585 56.100 -0.640 0.000 0.893 457 R CB 1.789 31.992 30.300 -0.162 0.000 1.233 457 R HN 0.873 nan 8.270 nan 0.000 0.464 458 M N 1.592 120.753 119.600 -0.732 0.000 2.246 458 M HA 0.018 5.341 4.480 1.404 0.000 0.327 458 M C 0.737 177.011 176.300 -0.044 0.000 1.090 458 M CA 1.086 56.065 55.300 -0.535 0.000 1.087 458 M CB 0.229 32.211 32.600 -1.031 0.000 1.587 458 M HN 0.241 nan 8.290 nan 0.000 0.444 459 E N 1.292 121.518 120.200 0.043 0.000 2.371 459 E HA 0.146 5.339 4.350 1.404 0.000 0.257 459 E C -0.173 176.428 176.600 0.002 0.000 1.134 459 E CA -0.538 55.904 56.400 0.069 0.000 0.919 459 E CB 0.712 30.433 29.700 0.034 0.000 1.025 459 E HN 0.438 nan 8.360 nan 0.000 0.438 460 R N 2.494 122.631 120.500 -0.606 0.000 2.458 460 R HA 0.079 5.262 4.340 1.404 0.000 0.303 460 R C -2.256 173.883 176.300 -0.268 0.000 1.013 460 R CA -1.130 54.437 56.100 -0.889 0.000 1.026 460 R CB 0.040 29.608 30.300 -1.219 0.000 0.948 460 R HN 0.142 nan 8.270 nan 0.000 0.417 461 P HA -0.067 nan 4.420 nan 0.000 0.268 461 P C -0.897 176.324 177.300 -0.132 0.000 1.205 461 P CA 0.008 63.012 63.100 -0.161 0.000 0.771 461 P CB 0.572 32.071 31.700 -0.335 0.000 0.858 462 E N 1.654 121.799 120.200 -0.092 0.000 2.465 462 E HA 0.128 5.321 4.350 1.404 0.000 0.260 462 E C 1.190 177.758 176.600 -0.054 0.000 0.980 462 E CA 1.029 57.391 56.400 -0.063 0.000 0.927 462 E CB -0.338 29.339 29.700 -0.039 0.000 0.934 462 E HN 0.752 nan 8.360 nan 0.000 0.459 463 G N 3.139 111.914 108.800 -0.042 0.000 2.205 463 G HA2 -0.339 4.464 3.960 1.404 0.000 0.261 463 G HA3 -0.339 4.464 3.960 1.404 0.000 0.261 463 G C 0.331 175.214 174.900 -0.028 0.000 0.980 463 G CA 0.120 45.206 45.100 -0.023 0.000 0.632 463 G HN 0.733 nan 8.290 nan 0.000 0.533 464 C N 4.271 123.539 119.300 -0.053 0.000 2.566 464 C HA 0.583 5.886 4.460 1.404 0.000 0.393 464 C C -0.945 174.037 174.990 -0.013 0.000 1.309 464 C CA -1.755 57.239 59.018 -0.040 0.000 1.801 464 C CB 0.102 27.807 27.740 -0.058 0.000 2.493 464 C HN 0.466 nan 8.230 nan 0.000 0.575 465 P HA 0.047 nan 4.420 nan 0.000 0.266 465 P C 0.393 177.710 177.300 0.028 0.000 1.195 465 P CA 0.640 63.746 63.100 0.010 0.000 0.768 465 P CB 0.609 32.314 31.700 0.008 0.000 0.838 466 E N 3.212 123.426 120.200 0.024 0.000 2.118 466 E HA -0.214 4.979 4.350 1.404 0.000 0.195 466 E C 1.639 178.263 176.600 0.040 0.000 0.992 466 E CA 1.783 58.215 56.400 0.053 0.000 0.804 466 E CB -0.344 29.375 29.700 0.031 0.000 0.741 466 E HN 0.402 nan 8.360 nan 0.000 0.458 467 K N -0.599 119.794 120.400 -0.013 0.000 2.147 467 K HA -0.085 5.078 4.320 1.404 0.000 0.205 467 K C 2.054 178.596 176.600 -0.097 0.000 1.049 467 K CA 1.260 57.508 56.287 -0.065 0.000 0.936 467 K CB -0.032 32.411 32.500 -0.095 0.000 0.722 467 K HN 0.055 nan 8.250 nan 0.000 0.446 468 V N 0.338 120.218 119.914 -0.057 0.000 2.379 468 V HA -0.228 4.734 4.120 1.404 0.000 0.245 468 V C 1.971 178.072 176.094 0.012 0.000 1.044 468 V CA 1.412 63.689 62.300 -0.038 0.000 1.036 468 V CB -0.507 31.351 31.823 0.059 0.000 0.664 468 V HN 0.255 nan 8.190 nan 0.000 0.453 469 Y N 1.332 121.587 120.300 -0.074 0.000 2.224 469 Y HA -0.193 5.199 4.550 1.405 0.000 0.289 469 Y C 2.450 178.272 175.900 -0.131 0.000 1.146 469 Y CA 1.749 59.799 58.100 -0.084 0.000 1.182 469 Y CB -0.218 38.221 38.460 -0.035 0.000 0.983 469 Y HN 0.383 nan 8.280 nan 0.000 0.524 470 E N -0.033 120.071 120.200 -0.161 0.000 2.038 470 E HA -0.242 4.951 4.350 1.404 0.000 0.195 470 E C 2.266 178.693 176.600 -0.288 0.000 1.000 470 E CA 1.688 57.949 56.400 -0.232 0.000 0.803 470 E CB -0.414 29.214 29.700 -0.120 0.000 0.750 470 E HN 0.452 nan 8.360 nan 0.000 0.448 471 L N 0.346 121.433 121.223 -0.226 0.000 2.042 471 L HA -0.242 4.940 4.340 1.404 0.000 0.210 471 L C 2.689 179.365 176.870 -0.324 0.000 1.076 471 L CA 1.047 55.767 54.840 -0.200 0.000 0.749 471 L CB -0.316 41.677 42.059 -0.111 0.000 0.893 471 L HN 0.277 nan 8.230 nan 0.000 0.432 472 M N -0.902 118.428 119.600 -0.449 0.000 2.065 472 M HA -0.226 5.096 4.480 1.404 0.000 0.259 472 M C 2.502 178.055 176.300 -1.245 0.000 1.069 472 M CA 1.719 56.493 55.300 -0.877 0.000 1.110 472 M CB -0.166 31.962 32.600 -0.787 0.000 1.328 472 M HN 0.124 nan 8.290 nan 0.000 0.405 473 R N -0.100 119.847 120.500 -0.922 0.000 2.120 473 R HA -0.064 5.119 4.340 1.404 0.000 0.234 473 R C 2.072 178.130 176.300 -0.404 0.000 1.123 473 R CA 1.507 57.235 56.100 -0.621 0.000 0.975 473 R CB -1.199 28.790 30.300 -0.518 0.000 0.866 473 R HN 0.487 nan 8.270 nan 0.000 0.446 474 A N 0.249 122.848 122.820 -0.369 0.000 1.930 474 A HA -0.134 5.029 4.320 1.404 0.000 0.217 474 A C 2.487 179.933 177.584 -0.230 0.000 1.175 474 A CA 1.300 53.204 52.037 -0.223 0.000 0.627 474 A CB -0.710 18.185 19.000 -0.175 0.000 0.815 474 A HN 0.383 nan 8.150 nan 0.000 0.443 475 C N -2.071 116.991 119.300 -0.397 0.000 2.419 475 C HA -0.086 5.217 4.460 1.404 0.000 0.283 475 C C 1.276 176.072 174.990 -0.324 0.000 1.373 475 C CA -0.145 58.657 59.018 -0.360 0.000 1.781 475 C CB -1.427 26.028 27.740 -0.476 0.000 1.886 475 C HN 0.804 nan 8.230 nan 0.000 0.520 476 W N 0.810 121.826 121.300 -0.473 0.000 3.086 476 W HA 0.322 5.822 4.660 1.401 0.000 0.436 476 W C 0.447 176.878 176.519 -0.146 0.000 0.939 476 W CA -0.704 56.133 57.345 -0.847 0.000 2.108 476 W CB -1.171 27.660 29.460 -1.047 0.000 1.093 476 W HN 0.358 nan 8.180 nan 0.000 0.783 477 Q N 0.277 120.198 119.800 0.202 0.000 2.337 477 Q HA -0.091 5.091 4.340 1.404 0.000 0.270 477 Q C 1.460 177.733 176.000 0.454 0.000 1.002 477 Q CA 0.089 56.051 55.803 0.265 0.000 0.888 477 Q CB 1.127 29.958 28.738 0.155 0.000 1.222 477 Q HN 0.369 nan 8.270 nan 0.000 0.400 478 W N 4.447 125.901 121.300 0.258 0.000 2.338 478 W HA -0.184 5.324 4.660 1.413 0.000 0.304 478 W C 0.130 176.737 176.519 0.146 0.000 1.212 478 W CA 1.036 58.510 57.345 0.214 0.000 1.264 478 W CB 0.281 29.807 29.460 0.110 0.000 1.142 478 W HN 0.678 nan 8.180 nan 0.000 0.512 479 N N 1.217 120.077 118.700 0.268 0.000 2.422 479 N HA 0.023 5.605 4.740 1.404 0.000 0.264 479 N C -1.310 174.248 175.510 0.080 0.000 1.063 479 N CA -1.060 52.071 53.050 0.134 0.000 0.959 479 N CB 1.657 40.249 38.487 0.175 0.000 1.087 479 N HN -0.218 nan 8.380 nan 0.000 0.483 480 P HA -0.215 nan 4.420 nan 0.000 0.216 480 P C 1.040 178.364 177.300 0.040 0.000 1.150 480 P CA 1.307 64.426 63.100 0.032 0.000 0.843 480 P CB 0.051 31.746 31.700 -0.009 0.000 0.787 481 S N -0.789 114.933 115.700 0.037 0.000 2.442 481 S HA -0.125 5.188 4.470 1.404 0.000 0.236 481 S C 1.532 176.151 174.600 0.032 0.000 1.007 481 S CA 1.122 59.341 58.200 0.031 0.000 0.965 481 S CB -1.011 62.208 63.200 0.031 0.000 0.773 481 S HN 0.075 nan 8.310 nan 0.000 0.504 482 D N 1.467 121.896 120.400 0.050 0.000 2.355 482 D HA 0.113 5.595 4.640 1.404 0.000 0.218 482 D C 0.546 176.861 176.300 0.025 0.000 1.004 482 D CA 0.283 54.310 54.000 0.044 0.000 0.880 482 D CB 0.025 40.868 40.800 0.072 0.000 0.911 482 D HN 0.518 nan 8.370 nan 0.000 0.528 483 R N 1.696 122.210 120.500 0.025 0.000 2.490 483 R HA 0.260 5.443 4.340 1.404 0.000 0.278 483 R C -2.086 174.181 176.300 -0.055 0.000 1.069 483 R CA -1.310 54.784 56.100 -0.011 0.000 1.080 483 R CB 0.420 30.731 30.300 0.019 0.000 1.030 483 R HN 0.020 nan 8.270 nan 0.000 0.491 484 P HA -0.015 nan 4.420 nan 0.000 0.273 484 P C -0.602 176.600 177.300 -0.164 0.000 1.250 484 P CA -0.333 62.705 63.100 -0.104 0.000 0.793 484 P CB 0.780 32.420 31.700 -0.101 0.000 1.011 485 S N -0.513 115.115 115.700 -0.120 0.000 2.652 485 S HA 0.284 5.596 4.470 1.404 0.000 0.270 485 S C 1.039 175.543 174.600 -0.159 0.000 1.243 485 S CA -0.475 57.651 58.200 -0.124 0.000 0.999 485 S CB 0.124 63.315 63.200 -0.016 0.000 0.973 485 S HN 0.309 nan 8.310 nan 0.000 0.544 486 F N 0.589 120.508 119.950 -0.052 0.000 2.293 486 F HA 0.039 5.406 4.527 1.399 0.000 0.300 486 F C 2.741 178.525 175.800 -0.027 0.000 1.086 486 F CA 1.045 58.979 58.000 -0.109 0.000 1.375 486 F CB -0.545 38.362 39.000 -0.155 0.000 1.045 486 F HN 0.782 nan 8.300 nan 0.000 0.516 487 A N 0.231 123.155 122.820 0.173 0.000 1.902 487 A HA -0.214 4.948 4.320 1.404 0.000 0.217 487 A C 2.060 179.728 177.584 0.140 0.000 1.181 487 A CA 1.887 54.019 52.037 0.158 0.000 0.623 487 A CB -0.654 18.412 19.000 0.110 0.000 0.818 487 A HN 0.431 nan 8.150 nan 0.000 0.443 488 E N -0.359 119.888 120.200 0.078 0.000 2.072 488 E HA -0.112 5.081 4.350 1.404 0.000 0.191 488 E C 1.912 178.552 176.600 0.067 0.000 0.985 488 E CA 1.106 57.533 56.400 0.046 0.000 0.801 488 E CB -0.289 29.412 29.700 0.003 0.000 0.750 488 E HN 0.688 nan 8.360 nan 0.000 0.452 489 I N 0.858 121.478 120.570 0.083 0.000 2.179 489 I HA -0.289 4.723 4.170 1.404 0.000 0.242 489 I C 2.650 178.966 176.117 0.331 0.000 1.088 489 I CA 1.399 62.802 61.300 0.172 0.000 1.357 489 I CB -0.311 37.733 38.000 0.074 0.000 1.051 489 I HN 0.165 nan 8.210 nan 0.000 0.409 490 H N 0.924 120.095 119.070 0.169 0.000 2.352 490 H HA -0.257 5.142 4.556 1.405 0.000 0.299 490 H C 2.121 177.559 175.328 0.183 0.000 1.097 490 H CA 2.174 58.330 56.048 0.179 0.000 1.311 490 H CB -0.149 29.675 29.762 0.102 0.000 1.377 490 H HN 0.222 nan 8.280 nan 0.000 0.504 491 Q N 0.467 120.279 119.800 0.020 0.000 2.124 491 Q HA -0.052 5.130 4.340 1.404 0.000 0.202 491 Q C 2.345 178.321 176.000 -0.040 0.000 0.977 491 Q CA 1.940 57.702 55.803 -0.068 0.000 0.850 491 Q CB -0.755 27.982 28.738 -0.001 0.000 0.901 491 Q HN 0.549 nan 8.270 nan 0.000 0.429 492 A N -0.717 122.098 122.820 -0.008 0.000 1.873 492 A HA -0.091 5.072 4.320 1.404 0.000 0.215 492 A C 1.931 179.437 177.584 -0.130 0.000 1.186 492 A CA 1.349 53.328 52.037 -0.096 0.000 0.616 492 A CB -0.923 17.977 19.000 -0.166 0.000 0.823 492 A HN 0.465 nan 8.150 nan 0.000 0.442 493 F N -0.095 119.885 119.950 0.050 0.000 2.186 493 F HA -0.083 5.287 4.527 1.405 0.000 0.299 493 F C 2.357 178.223 175.800 0.109 0.000 1.090 493 F CA 1.556 59.615 58.000 0.099 0.000 1.307 493 F CB -0.128 38.962 39.000 0.150 0.000 1.019 493 F HN 0.375 nan 8.300 nan 0.000 0.489 494 E N -0.026 120.272 120.200 0.164 0.000 2.085 494 E HA -0.211 4.982 4.350 1.404 0.000 0.194 494 E C 1.931 178.616 176.600 0.142 0.000 0.994 494 E CA 1.913 58.383 56.400 0.118 0.000 0.801 494 E CB -0.102 29.515 29.700 -0.138 0.000 0.743 494 E HN 0.282 nan 8.360 nan 0.000 0.453 495 T N 0.712 115.297 114.554 0.051 0.000 2.821 495 T HA -0.094 5.098 4.350 1.404 0.000 0.267 495 T C 1.832 176.546 174.700 0.024 0.000 1.046 495 T CA 1.304 63.415 62.100 0.018 0.000 1.139 495 T CB -0.075 68.780 68.868 -0.021 0.000 0.871 495 T HN 0.215 nan 8.240 nan 0.000 0.454 496 M N -0.037 119.588 119.600 0.041 0.000 2.200 496 M HA 0.078 5.401 4.480 1.404 0.000 0.265 496 M C 2.078 178.454 176.300 0.127 0.000 1.066 496 M CA 1.269 56.594 55.300 0.041 0.000 1.127 496 M CB -0.411 32.180 32.600 -0.015 0.000 1.379 496 M HN 0.224 nan 8.290 nan 0.000 0.420 497 F N 1.688 121.694 119.950 0.093 0.000 2.075 497 F HA -0.242 5.128 4.527 1.405 0.000 0.297 497 F C 2.354 178.191 175.800 0.062 0.000 1.113 497 F CA 1.865 59.935 58.000 0.116 0.000 1.218 497 F CB -0.611 38.500 39.000 0.186 0.000 0.984 497 F HN 0.038 nan 8.300 nan 0.000 0.472 498 Q N 0.803 120.465 119.800 -0.231 0.000 2.014 498 Q HA -0.231 4.951 4.340 1.404 0.000 0.207 498 Q C 2.217 178.059 176.000 -0.263 0.000 0.993 498 Q CA 2.613 58.218 55.803 -0.329 0.000 0.850 498 Q CB -0.480 28.200 28.738 -0.097 0.000 0.916 498 Q HN 0.614 nan 8.270 nan 0.000 0.417 499 E N -0.812 119.305 120.200 -0.138 0.000 2.077 499 E HA -0.188 5.004 4.350 1.404 0.000 0.193 499 E C 2.031 178.564 176.600 -0.111 0.000 0.989 499 E CA 1.224 57.563 56.400 -0.102 0.000 0.800 499 E CB -0.279 29.386 29.700 -0.059 0.000 0.746 499 E HN 0.235 nan 8.360 nan 0.000 0.452 500 S N 0.349 115.985 115.700 -0.107 0.000 2.383 500 S HA -0.167 5.145 4.470 1.404 0.000 0.227 500 S C 2.153 176.672 174.600 -0.134 0.000 1.026 500 S CA 1.482 59.636 58.200 -0.077 0.000 0.981 500 S CB -0.151 63.048 63.200 -0.001 0.000 0.818 500 S HN 0.186 nan 8.310 nan 0.000 0.472 501 S N 0.836 116.361 115.700 -0.292 0.000 2.348 501 S HA -0.048 5.265 4.470 1.404 0.000 0.221 501 S C 1.876 176.355 174.600 -0.201 0.000 1.033 501 S CA 1.322 59.323 58.200 -0.332 0.000 1.010 501 S CB -0.545 62.239 63.200 -0.694 0.000 0.891 501 S HN 0.516 nan 8.310 nan 0.000 0.442 502 I N 1.667 122.121 120.570 -0.192 0.000 2.151 502 I HA -0.147 4.865 4.170 1.404 0.000 0.243 502 I C 2.738 178.804 176.117 -0.084 0.000 1.080 502 I CA 1.732 62.959 61.300 -0.121 0.000 1.339 502 I CB -1.780 36.158 38.000 -0.103 0.000 1.039 502 I HN 0.393 nan 8.210 nan 0.000 0.409 503 S N 0.288 115.941 115.700 -0.079 0.000 2.383 503 S HA -0.264 5.049 4.470 1.404 0.000 0.229 503 S C 1.827 176.400 174.600 -0.044 0.000 1.030 503 S CA 2.100 60.268 58.200 -0.052 0.000 1.002 503 S CB -0.294 62.880 63.200 -0.044 0.000 0.829 503 S HN 0.512 nan 8.310 nan 0.000 0.467 504 D N 0.273 120.643 120.400 -0.051 0.000 2.117 504 D HA -0.086 5.396 4.640 1.404 0.000 0.198 504 D C 2.095 178.376 176.300 -0.032 0.000 0.982 504 D CA 1.203 55.182 54.000 -0.034 0.000 0.828 504 D CB -0.125 40.656 40.800 -0.031 0.000 0.967 504 D HN 0.319 nan 8.370 nan 0.000 0.464 505 E N -0.040 120.133 120.200 -0.045 0.000 2.072 505 E HA -0.086 5.107 4.350 1.404 0.000 0.191 505 E C 2.422 179.004 176.600 -0.029 0.000 0.985 505 E CA 0.399 56.777 56.400 -0.037 0.000 0.801 505 E CB -0.412 29.259 29.700 -0.048 0.000 0.750 505 E HN 0.244 nan 8.360 nan 0.000 0.452 506 V N 1.416 121.310 119.914 -0.033 0.000 2.407 506 V HA -0.227 4.735 4.120 1.404 0.000 0.248 506 V C 2.428 178.510 176.094 -0.020 0.000 1.055 506 V CA 1.864 64.148 62.300 -0.026 0.000 1.049 506 V CB -0.396 31.410 31.823 -0.028 0.000 0.662 506 V HN 0.180 nan 8.190 nan 0.000 0.455 507 E N 0.825 121.013 120.200 -0.019 0.000 2.077 507 E HA -0.213 4.980 4.350 1.404 0.000 0.193 507 E C 2.141 178.735 176.600 -0.011 0.000 0.989 507 E CA 1.546 57.938 56.400 -0.014 0.000 0.800 507 E CB -0.228 29.465 29.700 -0.013 0.000 0.746 507 E HN 0.554 nan 8.360 nan 0.000 0.452 508 K N -0.029 120.364 120.400 -0.011 0.000 2.148 508 K HA -0.153 5.010 4.320 1.404 0.000 0.204 508 K C 2.119 178.714 176.600 -0.008 0.000 1.050 508 K CA 1.270 57.553 56.287 -0.007 0.000 0.942 508 K CB -0.095 32.401 32.500 -0.007 0.000 0.724 508 K HN 0.051 nan 8.250 nan 0.000 0.446 509 E N 1.476 121.670 120.200 -0.011 0.000 2.209 509 E HA -0.121 5.071 4.350 1.404 0.000 0.196 509 E C 1.457 178.052 176.600 -0.008 0.000 0.993 509 E CA 0.809 57.203 56.400 -0.010 0.000 0.819 509 E CB -0.196 29.497 29.700 -0.013 0.000 0.745 509 E HN 0.218 nan 8.360 nan 0.000 0.477 510 L N -0.939 120.278 121.223 -0.008 0.000 2.651 510 L HA -0.038 5.144 4.340 1.404 0.000 0.236 510 L C 1.306 178.173 176.870 -0.006 0.000 1.173 510 L CA 0.883 55.719 54.840 -0.007 0.000 0.843 510 L CB -0.186 41.869 42.059 -0.007 0.000 0.964 510 L HN 0.212 nan 8.230 nan 0.000 0.454 511 G N -0.086 108.711 108.800 -0.005 0.000 4.683 511 G HA2 0.262 5.064 3.960 1.404 0.000 0.273 511 G HA3 0.262 5.064 3.960 1.404 0.000 0.273 511 G C 0.672 175.570 174.900 -0.003 0.000 1.065 511 G CA -0.004 45.094 45.100 -0.003 0.000 0.837 511 G HN 0.444 nan 8.290 nan 0.000 0.526 512 K N -1.520 118.877 120.400 -0.004 0.000 2.400 512 K HA 0.102 5.264 4.320 1.404 0.000 0.155 512 K C 0.574 177.172 176.600 -0.004 0.000 1.954 512 K CA -0.401 55.884 56.287 -0.003 0.000 1.203 512 K CB -0.143 32.355 32.500 -0.003 0.000 2.000 512 K HN 0.231 nan 8.250 nan 0.000 0.532 513 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 513 Q HA 0.000 5.182 4.340 1.404 0.000 0.214 513 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 513 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 513 Q HN 0.000 nan 8.270 nan 0.000 0.481