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 2ofu_1_A DATA FIRST_RESID 229 DATA SEQUENCE PQKPWWEDEW EVPRETLKLV ERLGAGQFGE VWMGYYNGHT KVAVKSLKQG DATA SEQUENCE SMSPDAFLAE ANLMKQLQHQ RLVRLYAVVT QEPIYIITEY MENGSLVDFL DATA SEQUENCE KTPSGIKLTI NKLLDMAAQI AEGMAFIEER NYIHRDLRAA NILVSDTLSC DATA SEQUENCE KIADFGLARL IEDNEXTARE GAKFPIKWTA PEAINYGTFT IKSDVWSFGI DATA SEQUENCE LLTEIVTHGR IPYPGMTNPE VIQNLERGYR MVRPDNCPEE LYQLMRLCWK DATA SEQUENCE ERPEDRPTFD YLRSVLEDFF TAT 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 229 P HA 0.000 nan 4.420 nan 0.000 0.216 229 P C 0.000 177.290 177.300 -0.016 0.000 1.155 229 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 229 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 230 Q N 0.277 120.064 119.800 -0.021 0.000 2.212 230 Q HA 0.391 4.731 4.340 0.000 0.000 0.238 230 Q C -0.173 175.791 176.000 -0.061 0.000 0.955 230 Q CA -0.397 55.393 55.803 -0.021 0.000 0.906 230 Q CB 1.145 29.878 28.738 -0.008 0.000 1.215 230 Q HN 0.285 nan 8.270 nan 0.000 0.478 231 K N 1.933 122.293 120.400 -0.066 0.000 2.258 231 K HA 0.221 4.541 4.320 0.000 0.000 0.264 231 K C -2.031 174.400 176.600 -0.281 0.000 1.007 231 K CA -1.275 54.919 56.287 -0.155 0.000 0.941 231 K CB -0.239 32.188 32.500 -0.121 0.000 0.966 231 K HN 0.395 nan 8.250 nan 0.000 0.480 232 P HA -0.113 nan 4.420 nan 0.000 0.270 232 P C 0.781 177.609 177.300 -0.787 0.000 1.223 232 P CA -0.212 62.302 63.100 -0.976 0.000 0.785 232 P CB 0.299 30.704 31.700 -2.159 0.000 0.923 233 W N 2.289 123.315 121.300 -0.457 0.000 2.350 233 W HA -0.171 4.489 4.660 0.000 0.000 0.289 233 W C 1.398 177.879 176.519 -0.062 0.000 1.215 233 W CA 0.949 58.206 57.345 -0.146 0.000 1.236 233 W CB -1.852 27.617 29.460 0.016 0.000 1.130 233 W HN 0.469 nan 8.180 nan 0.000 0.541 234 W N 1.572 122.409 121.300 -0.771 0.000 2.825 234 W HA 0.205 4.865 4.660 0.000 0.000 0.243 234 W C 1.417 177.791 176.519 -0.242 0.000 1.293 234 W CA 1.279 58.217 57.345 -0.678 0.000 1.403 234 W CB -1.073 27.751 29.460 -1.060 0.000 1.134 234 W HN -0.040 nan 8.180 nan 0.000 0.666 235 E N -0.153 119.786 120.200 -0.436 0.000 2.421 235 E HA -0.056 4.294 4.350 0.000 0.000 0.209 235 E C -0.075 176.455 176.600 -0.117 0.000 0.871 235 E CA -0.137 56.138 56.400 -0.208 0.000 1.064 235 E CB -0.038 29.496 29.700 -0.276 0.000 1.075 235 E HN -0.047 nan 8.360 nan 0.000 0.513 236 D N 2.417 122.755 120.400 -0.104 0.000 2.472 236 D HA -0.091 4.550 4.640 0.000 0.000 0.248 236 D C 1.204 177.520 176.300 0.027 0.000 1.174 236 D CA 0.239 54.250 54.000 0.019 0.000 0.883 236 D CB 0.803 41.668 40.800 0.110 0.000 1.149 236 D HN 0.040 nan 8.370 nan 0.000 0.488 237 E N 3.149 123.297 120.200 -0.086 0.000 2.333 237 E HA -0.200 4.151 4.350 0.000 0.000 0.198 237 E C 1.302 177.718 176.600 -0.308 0.000 1.007 237 E CA 0.836 57.087 56.400 -0.247 0.000 0.845 237 E CB -0.485 28.955 29.700 -0.434 0.000 0.766 237 E HN 0.692 nan 8.360 nan 0.000 0.507 238 W N 1.519 122.826 121.300 0.011 0.000 2.863 238 W HA 0.145 4.805 4.660 0.000 0.000 0.258 238 W C 0.897 177.457 176.519 0.068 0.000 1.298 238 W CA -0.437 56.919 57.345 0.017 0.000 1.451 238 W CB 0.161 29.626 29.460 0.008 0.000 1.107 238 W HN -0.059 nan 8.180 nan 0.000 0.641 239 E N 1.442 121.816 120.200 0.290 0.000 2.376 239 E HA 0.237 4.587 4.350 0.000 0.000 0.266 239 E C -0.398 176.350 176.600 0.247 0.000 1.009 239 E CA -0.045 56.520 56.400 0.275 0.000 0.902 239 E CB 0.621 30.514 29.700 0.321 0.000 0.972 239 E HN -0.052 nan 8.360 nan 0.000 0.439 240 V N 2.087 122.151 119.914 0.250 0.000 2.876 240 V HA 0.692 4.813 4.120 0.000 0.000 0.312 240 V C -2.578 173.649 176.094 0.222 0.000 1.085 240 V CA -2.662 59.796 62.300 0.263 0.000 0.945 240 V CB 1.670 33.703 31.823 0.350 0.000 1.017 240 V HN 0.592 nan 8.190 nan 0.000 0.428 241 P HA 0.261 nan 4.420 nan 0.000 0.268 241 P C 0.823 178.196 177.300 0.120 0.000 1.205 241 P CA -0.304 62.872 63.100 0.128 0.000 0.771 241 P CB 0.496 32.260 31.700 0.106 0.000 0.858 242 R N 2.216 122.774 120.500 0.096 0.000 2.193 242 R HA -0.173 4.167 4.340 0.000 0.000 0.229 242 R C 0.714 177.038 176.300 0.041 0.000 1.110 242 R CA 1.482 57.645 56.100 0.104 0.000 0.988 242 R CB -0.581 29.798 30.300 0.132 0.000 0.871 242 R HN 0.304 nan 8.270 nan 0.000 0.458 243 E N 1.181 121.397 120.200 0.026 0.000 2.204 243 E HA -0.120 4.230 4.350 0.000 0.000 0.195 243 E C 1.889 178.462 176.600 -0.044 0.000 0.990 243 E CA 1.949 58.342 56.400 -0.011 0.000 0.821 243 E CB -0.240 29.454 29.700 -0.008 0.000 0.750 243 E HN 0.637 nan 8.360 nan 0.000 0.477 244 T N -1.762 112.772 114.554 -0.032 0.000 3.072 244 T HA 0.008 4.358 4.350 0.000 0.000 0.266 244 T C 0.653 175.273 174.700 -0.134 0.000 1.127 244 T CA 0.359 62.376 62.100 -0.140 0.000 1.107 244 T CB -0.167 68.629 68.868 -0.120 0.000 0.910 244 T HN -0.053 nan 8.240 nan 0.000 0.513 245 L N 0.687 121.877 121.223 -0.056 0.000 2.334 245 L HA 0.728 5.068 4.340 0.000 0.000 0.273 245 L C -0.507 176.291 176.870 -0.119 0.000 1.013 245 L CA -1.341 53.452 54.840 -0.079 0.000 0.816 245 L CB 1.996 43.981 42.059 -0.123 0.000 1.278 245 L HN -0.028 nan 8.230 nan 0.000 0.431 246 K N 2.800 123.134 120.400 -0.109 0.000 2.613 246 K HA 0.474 4.794 4.320 0.000 0.000 0.248 246 K C -1.729 174.800 176.600 -0.119 0.000 0.959 246 K CA -0.428 55.796 56.287 -0.104 0.000 0.855 246 K CB 1.087 33.563 32.500 -0.039 0.000 1.143 246 K HN 0.261 nan 8.250 nan 0.000 0.437 247 L N 5.082 126.168 121.223 -0.228 0.000 2.360 247 L HA 0.230 4.570 4.340 0.000 0.000 0.276 247 L C 0.746 177.585 176.870 -0.051 0.000 1.121 247 L CA 0.119 54.809 54.840 -0.248 0.000 0.845 247 L CB 1.154 42.755 42.059 -0.764 0.000 1.143 247 L HN 0.713 nan 8.230 nan 0.000 0.452 248 V N 1.350 121.365 119.914 0.167 0.000 2.743 248 V HA 0.219 4.339 4.120 0.000 0.000 0.237 248 V C 0.535 176.850 176.094 0.369 0.000 1.113 248 V CA 0.226 62.660 62.300 0.222 0.000 1.141 248 V CB 0.271 32.172 31.823 0.130 0.000 0.873 248 V HN 0.781 nan 8.190 nan 0.000 0.486 249 E N 0.645 121.039 120.200 0.325 0.000 2.256 249 E HA 0.381 4.731 4.350 0.000 0.000 0.268 249 E C -0.742 175.700 176.600 -0.264 0.000 0.877 249 E CA -0.711 55.729 56.400 0.066 0.000 0.757 249 E CB 2.090 31.791 29.700 0.001 0.000 1.183 249 E HN 0.203 nan 8.360 nan 0.000 0.418 250 R N 4.519 124.470 120.500 -0.916 0.000 2.347 250 R HA 0.184 4.524 4.340 0.000 0.000 0.304 250 R C 0.705 176.668 176.300 -0.562 0.000 1.072 250 R CA 0.126 55.415 56.100 -1.352 0.000 0.980 250 R CB 0.484 29.837 30.300 -1.579 0.000 0.986 250 R HN 0.621 nan 8.270 nan 0.000 0.448 251 L N 2.674 123.665 121.223 -0.387 0.000 2.253 251 L HA 0.352 4.693 4.340 0.000 0.000 0.205 251 L C 1.132 177.915 176.870 -0.145 0.000 1.078 251 L CA 0.404 55.144 54.840 -0.167 0.000 0.805 251 L CB 0.239 42.270 42.059 -0.046 0.000 0.963 251 L HN 0.740 nan 8.230 nan 0.000 0.459 252 G N -0.519 108.186 108.800 -0.159 0.000 2.718 252 G HA2 0.693 4.653 3.960 0.000 0.000 0.295 252 G HA3 0.693 4.653 3.960 0.000 0.000 0.295 252 G C -1.932 172.919 174.900 -0.083 0.000 1.421 252 G CA -0.080 44.964 45.100 -0.093 0.000 0.902 252 G HN 0.044 nan 8.290 nan 0.000 0.501 253 A N 0.090 122.878 122.820 -0.053 0.000 2.353 253 A HA 0.957 5.277 4.320 0.000 0.000 0.299 253 A C 0.221 177.795 177.584 -0.016 0.000 1.089 253 A CA 0.095 52.119 52.037 -0.021 0.000 0.736 253 A CB 1.579 20.558 19.000 -0.035 0.000 1.195 253 A HN 1.781 nan 8.150 nan 0.000 0.447 254 G N -0.294 108.505 108.800 -0.001 0.000 3.105 254 G HA2 0.448 4.408 3.960 0.000 0.000 0.277 254 G HA3 0.448 4.408 3.960 0.000 0.000 0.277 254 G C 0.428 175.255 174.900 -0.122 0.000 1.375 254 G CA 0.169 45.238 45.100 -0.052 0.000 0.962 254 G HN 0.739 nan 8.290 nan 0.000 0.541 255 Q N -1.320 118.296 119.800 -0.307 0.000 2.230 255 Q HA 0.004 4.344 4.340 0.000 0.000 0.202 255 Q C 1.045 176.752 176.000 -0.488 0.000 0.963 255 Q CA 1.478 56.985 55.803 -0.493 0.000 0.866 255 Q CB -0.132 28.132 28.738 -0.790 0.000 0.931 255 Q HN 0.449 nan 8.270 nan 0.000 0.452 256 F N -0.784 119.187 119.950 0.034 0.000 2.695 256 F HA 0.454 4.982 4.527 0.000 0.000 0.303 256 F C 0.992 176.816 175.800 0.039 0.000 1.091 256 F CA 0.419 58.442 58.000 0.038 0.000 1.300 256 F CB 1.068 40.113 39.000 0.075 0.000 1.071 256 F HN 0.145 nan 8.300 nan 0.000 0.578 257 G N -0.287 108.606 108.800 0.155 0.000 2.352 257 G HA2 0.254 4.215 3.960 0.000 0.000 0.283 257 G HA3 0.254 4.215 3.960 0.000 0.000 0.283 257 G C -1.553 173.446 174.900 0.166 0.000 1.308 257 G CA -1.014 44.175 45.100 0.149 0.000 0.892 257 G HN -0.003 nan 8.290 nan 0.000 0.504 258 E N -1.590 118.749 120.200 0.232 0.000 2.336 258 E HA 0.671 5.021 4.350 0.000 0.000 0.267 258 E C -1.209 175.588 176.600 0.328 0.000 0.906 258 E CA -0.952 55.603 56.400 0.258 0.000 0.781 258 E CB 3.091 33.036 29.700 0.408 0.000 1.261 258 E HN 0.365 nan 8.360 nan 0.000 0.436 259 V N 1.574 121.613 119.914 0.210 0.000 2.588 259 V HA 0.432 4.553 4.120 0.000 0.000 0.304 259 V C -1.372 174.793 176.094 0.119 0.000 1.042 259 V CA -0.768 61.670 62.300 0.230 0.000 0.877 259 V CB 0.996 32.899 31.823 0.133 0.000 0.996 259 V HN 0.605 nan 8.190 nan 0.000 0.425 260 W N 3.708 125.032 121.300 0.040 0.000 2.882 260 W HA 0.695 5.355 4.660 0.000 0.000 0.345 260 W C -0.121 176.372 176.519 -0.043 0.000 1.125 260 W CA -0.857 56.486 57.345 -0.004 0.000 1.167 260 W CB 1.733 31.171 29.460 -0.037 0.000 1.431 260 W HN 0.313 nan 8.180 nan 0.000 0.543 261 M N 2.720 122.404 119.600 0.140 0.000 2.157 261 M HA 0.649 5.129 4.480 0.000 0.000 0.354 261 M C -0.299 175.895 176.300 -0.176 0.000 1.170 261 M CA 0.328 55.553 55.300 -0.125 0.000 1.060 261 M CB 0.242 32.710 32.600 -0.221 0.000 1.615 261 M HN 0.656 nan 8.290 nan 0.000 0.460 262 G N 3.856 112.434 108.800 -0.369 0.000 2.870 262 G HA2 0.661 4.621 3.960 0.000 0.000 0.299 262 G HA3 0.661 4.621 3.960 0.000 0.000 0.299 262 G C -2.340 172.181 174.900 -0.633 0.000 1.324 262 G CA -0.369 44.511 45.100 -0.366 0.000 0.808 262 G HN 0.602 nan 8.290 nan 0.000 0.535 263 Y N -0.881 119.345 120.300 -0.123 0.000 2.425 263 Y HA 0.517 5.068 4.550 0.000 0.000 0.344 263 Y C -1.047 174.803 175.900 -0.083 0.000 0.969 263 Y CA -0.822 57.213 58.100 -0.109 0.000 1.052 263 Y CB 2.362 40.753 38.460 -0.115 0.000 1.215 263 Y HN 0.592 nan 8.280 nan 0.000 0.451 264 Y N 3.606 123.894 120.300 -0.020 0.000 2.328 264 Y HA 0.295 4.845 4.550 0.000 0.000 0.337 264 Y C 0.535 176.451 175.900 0.026 0.000 1.008 264 Y CA -0.938 57.128 58.100 -0.057 0.000 1.129 264 Y CB 0.601 38.941 38.460 -0.201 0.000 1.185 264 Y HN 0.859 nan 8.280 nan 0.000 0.476 265 N N 4.495 122.812 118.700 -0.638 0.000 2.710 265 N HA -0.310 4.430 4.740 0.000 0.000 0.249 265 N C 0.974 176.331 175.510 -0.254 0.000 1.059 265 N CA 0.535 53.310 53.050 -0.457 0.000 0.720 265 N CB -0.916 37.280 38.487 -0.484 0.000 0.983 265 N HN 1.236 nan 8.380 nan 0.000 0.544 266 G N -0.129 108.529 108.800 -0.236 0.000 3.078 266 G HA2 -0.414 3.546 3.960 0.000 0.000 0.227 266 G HA3 -0.414 3.546 3.960 0.000 0.000 0.227 266 G C 0.567 175.200 174.900 -0.446 0.000 1.306 266 G CA 0.734 45.603 45.100 -0.384 0.000 0.841 266 G HN 0.609 nan 8.290 nan 0.000 0.530 267 H N 1.017 120.058 119.070 -0.050 0.000 2.520 267 H HA 0.176 4.732 4.556 0.000 0.000 0.279 267 H C 0.778 176.197 175.328 0.151 0.000 0.990 267 H CA 1.399 57.442 56.048 -0.009 0.000 1.288 267 H CB 0.126 29.895 29.762 0.011 0.000 1.446 267 H HN 0.401 nan 8.280 nan 0.000 0.538 268 T N 2.417 117.169 114.554 0.330 0.000 2.733 268 T HA 0.157 4.507 4.350 0.000 0.000 0.294 268 T C 0.394 175.234 174.700 0.235 0.000 0.956 268 T CA -0.480 61.802 62.100 0.304 0.000 0.987 268 T CB 1.708 70.773 68.868 0.328 0.000 0.920 268 T HN 0.092 nan 8.240 nan 0.000 0.470 269 K N 3.427 123.916 120.400 0.147 0.000 2.379 269 K HA 0.420 4.740 4.320 0.000 0.000 0.284 269 K C -0.055 176.416 176.600 -0.215 0.000 1.044 269 K CA -0.368 55.788 56.287 -0.218 0.000 0.974 269 K CB 0.222 32.603 32.500 -0.198 0.000 0.962 269 K HN 0.524 nan 8.250 nan 0.000 0.474 270 V N -0.159 119.535 119.914 -0.367 0.000 3.182 270 V HA 0.874 4.994 4.120 0.000 0.000 0.308 270 V C -1.220 174.792 176.094 -0.137 0.000 1.240 270 V CA -1.191 60.989 62.300 -0.200 0.000 1.063 270 V CB 1.684 33.312 31.823 -0.324 0.000 1.076 270 V HN 0.740 nan 8.190 nan 0.000 0.446 271 A N 0.864 123.720 122.820 0.060 0.000 2.330 271 A HA 0.897 5.217 4.320 0.000 0.000 0.327 271 A C -0.766 176.868 177.584 0.083 0.000 1.155 271 A CA -0.673 51.446 52.037 0.136 0.000 0.803 271 A CB 1.494 20.631 19.000 0.228 0.000 1.208 271 A HN 1.498 nan 8.150 nan 0.000 0.477 272 V N 2.485 122.464 119.914 0.109 0.000 2.531 272 V HA 0.440 4.560 4.120 0.000 0.000 0.301 272 V C -0.068 176.169 176.094 0.237 0.000 1.034 272 V CA -0.702 61.663 62.300 0.108 0.000 0.865 272 V CB 1.626 33.416 31.823 -0.054 0.000 0.995 272 V HN 0.926 nan 8.190 nan 0.000 0.424 273 K N 3.309 123.883 120.400 0.290 0.000 2.235 273 K HA 0.647 4.968 4.320 0.000 0.000 0.266 273 K C -0.103 176.837 176.600 0.567 0.000 0.980 273 K CA -0.228 56.292 56.287 0.388 0.000 0.849 273 K CB 1.334 34.026 32.500 0.319 0.000 1.098 273 K HN 0.852 nan 8.250 nan 0.000 0.445 274 S N 4.022 120.020 115.700 0.496 0.000 2.501 274 S HA 0.394 4.864 4.470 0.000 0.000 0.301 274 S C -0.634 173.977 174.600 0.019 0.000 1.096 274 S CA -1.103 57.302 58.200 0.342 0.000 1.063 274 S CB 1.346 64.777 63.200 0.385 0.000 1.042 274 S HN 0.553 nan 8.310 nan 0.000 0.494 275 L N 2.196 123.143 121.223 -0.459 0.000 2.290 275 L HA 0.462 4.802 4.340 0.000 0.000 0.284 275 L C 0.187 176.880 176.870 -0.295 0.000 1.078 275 L CA -0.115 54.311 54.840 -0.690 0.000 0.815 275 L CB 0.628 41.898 42.059 -1.315 0.000 1.162 275 L HN 0.870 nan 8.230 nan 0.000 0.435 276 K N 4.801 125.125 120.400 -0.128 0.000 2.310 276 K HA 0.132 4.452 4.320 0.000 0.000 0.290 276 K C -0.180 176.374 176.600 -0.076 0.000 1.077 276 K CA -0.283 55.969 56.287 -0.057 0.000 0.922 276 K CB 0.372 32.878 32.500 0.009 0.000 1.057 276 K HN 0.782 nan 8.250 nan 0.000 0.479 277 Q N 2.331 122.072 119.800 -0.098 0.000 2.315 277 Q HA 0.030 4.370 4.340 0.000 0.000 0.289 277 Q C 0.874 176.851 176.000 -0.038 0.000 1.044 277 Q CA 1.779 57.530 55.803 -0.086 0.000 0.920 277 Q CB 0.510 29.195 28.738 -0.089 0.000 1.214 277 Q HN 0.954 nan 8.270 nan 0.000 0.392 278 G N 1.407 110.192 108.800 -0.025 0.000 2.336 278 G HA2 -0.391 3.569 3.960 0.000 0.000 0.233 278 G HA3 -0.391 3.569 3.960 0.000 0.000 0.233 278 G C 0.988 175.909 174.900 0.036 0.000 1.053 278 G CA 0.827 45.928 45.100 0.001 0.000 0.625 278 G HN 0.897 nan 8.290 nan 0.000 0.511 279 S N 0.459 116.196 115.700 0.061 0.000 2.368 279 S HA 0.275 4.745 4.470 0.000 0.000 0.225 279 S C 1.205 175.931 174.600 0.210 0.000 1.030 279 S CA 1.976 60.278 58.200 0.169 0.000 0.999 279 S CB -0.344 62.998 63.200 0.236 0.000 0.844 279 S HN 1.827 nan 8.310 nan 0.000 0.459 280 M N -0.624 119.037 119.600 0.101 0.000 2.773 280 M HA 0.547 5.027 4.480 0.000 0.000 0.270 280 M C -0.580 175.722 176.300 0.003 0.000 1.238 280 M CA -0.802 54.516 55.300 0.030 0.000 0.832 280 M CB 1.563 34.128 32.600 -0.059 0.000 1.672 280 M HN -0.024 nan 8.290 nan 0.000 0.480 281 S N 0.542 116.242 115.700 -0.000 0.000 2.549 281 S HA 0.349 4.819 4.470 0.000 0.000 0.283 281 S C -2.046 172.577 174.600 0.039 0.000 1.320 281 S CA -0.705 57.501 58.200 0.009 0.000 1.058 281 S CB 0.520 63.724 63.200 0.007 0.000 0.882 281 S HN 0.609 nan 8.310 nan 0.000 0.498 282 P HA -0.055 nan 4.420 nan 0.000 0.218 282 P C 0.897 178.268 177.300 0.119 0.000 1.149 282 P CA 1.123 64.266 63.100 0.071 0.000 0.817 282 P CB 0.048 31.761 31.700 0.020 0.000 0.785 283 D N -0.401 120.038 120.400 0.065 0.000 2.097 283 D HA -0.161 4.479 4.640 0.000 0.000 0.195 283 D C 1.927 178.253 176.300 0.044 0.000 0.989 283 D CA 1.477 55.505 54.000 0.048 0.000 0.827 283 D CB -0.604 40.212 40.800 0.026 0.000 0.966 283 D HN -0.042 nan 8.370 nan 0.000 0.456 284 A N -0.564 122.281 122.820 0.040 0.000 1.933 284 A HA -0.114 4.206 4.320 0.000 0.000 0.218 284 A C 2.152 179.762 177.584 0.043 0.000 1.175 284 A CA 1.245 53.291 52.037 0.014 0.000 0.628 284 A CB -1.153 17.837 19.000 -0.016 0.000 0.814 284 A HN 0.452 nan 8.150 nan 0.000 0.444 285 F N 0.424 120.338 119.950 -0.060 0.000 2.113 285 F HA -0.055 4.472 4.527 0.000 0.000 0.297 285 F C 1.801 177.584 175.800 -0.028 0.000 1.103 285 F CA 1.640 59.613 58.000 -0.046 0.000 1.248 285 F CB -0.204 38.779 39.000 -0.029 0.000 0.999 285 F HN 0.115 nan 8.300 nan 0.000 0.475 286 L N -0.274 120.963 121.223 0.024 0.000 2.395 286 L HA -0.020 4.320 4.340 0.000 0.000 0.218 286 L C 2.628 179.429 176.870 -0.114 0.000 1.130 286 L CA 0.597 55.390 54.840 -0.080 0.000 0.826 286 L CB -1.053 41.035 42.059 0.048 0.000 0.941 286 L HN 0.221 nan 8.230 nan 0.000 0.451 287 A N 1.167 123.936 122.820 -0.086 0.000 1.917 287 A HA -0.276 4.044 4.320 0.000 0.000 0.219 287 A C 2.296 179.818 177.584 -0.104 0.000 1.182 287 A CA 2.159 54.149 52.037 -0.078 0.000 0.633 287 A CB -0.486 18.480 19.000 -0.057 0.000 0.819 287 A HN 0.634 nan 8.150 nan 0.000 0.448 288 E N -0.166 119.950 120.200 -0.140 0.000 2.208 288 E HA 0.035 4.385 4.350 0.000 0.000 0.193 288 E C 1.942 178.447 176.600 -0.158 0.000 0.988 288 E CA 0.957 57.285 56.400 -0.120 0.000 0.828 288 E CB -0.355 29.277 29.700 -0.112 0.000 0.763 288 E HN 0.473 nan 8.360 nan 0.000 0.478 289 A N 1.779 124.475 122.820 -0.206 0.000 1.902 289 A HA -0.195 4.125 4.320 0.000 0.000 0.217 289 A C 1.994 179.416 177.584 -0.271 0.000 1.181 289 A CA 1.573 53.469 52.037 -0.235 0.000 0.623 289 A CB -0.600 18.276 19.000 -0.208 0.000 0.818 289 A HN 0.248 nan 8.150 nan 0.000 0.443 290 N N -0.020 118.563 118.700 -0.196 0.000 2.166 290 N HA -0.134 4.606 4.740 0.000 0.000 0.186 290 N C 1.702 177.110 175.510 -0.169 0.000 1.019 290 N CA 1.444 54.390 53.050 -0.172 0.000 0.856 290 N CB -0.575 37.855 38.487 -0.094 0.000 0.993 290 N HN 0.589 nan 8.380 nan 0.000 0.426 291 L N 0.428 121.566 121.223 -0.141 0.000 2.056 291 L HA -0.040 4.300 4.340 0.000 0.000 0.207 291 L C 2.025 178.738 176.870 -0.262 0.000 1.078 291 L CA 1.072 55.843 54.840 -0.114 0.000 0.749 291 L CB -0.141 41.888 42.059 -0.049 0.000 0.901 291 L HN 0.081 nan 8.230 nan 0.000 0.433 292 M N -0.544 118.847 119.600 -0.348 0.000 2.358 292 M HA -0.204 4.276 4.480 0.000 0.000 0.264 292 M C 2.015 178.038 176.300 -0.461 0.000 1.064 292 M CA 1.510 56.527 55.300 -0.471 0.000 1.093 292 M CB -0.206 32.142 32.600 -0.419 0.000 1.401 292 M HN 0.174 nan 8.290 nan 0.000 0.440 293 K N -0.233 119.882 120.400 -0.475 0.000 2.148 293 K HA -0.121 4.200 4.320 0.000 0.000 0.204 293 K C 2.065 178.566 176.600 -0.166 0.000 1.050 293 K CA 0.828 56.819 56.287 -0.493 0.000 0.942 293 K CB 0.029 32.250 32.500 -0.465 0.000 0.724 293 K HN 0.300 nan 8.250 nan 0.000 0.446 294 Q N 0.022 119.730 119.800 -0.153 0.000 2.250 294 Q HA 0.044 4.384 4.340 0.000 0.000 0.200 294 Q C 0.215 176.140 176.000 -0.126 0.000 0.941 294 Q CA 0.516 56.280 55.803 -0.066 0.000 0.872 294 Q CB 0.180 28.929 28.738 0.017 0.000 0.965 294 Q HN 0.103 nan 8.270 nan 0.000 0.480 295 L N 2.239 123.288 121.223 -0.290 0.000 2.283 295 L HA 0.258 4.599 4.340 0.000 0.000 0.281 295 L C -0.994 175.768 176.870 -0.181 0.000 1.033 295 L CA 0.167 54.815 54.840 -0.320 0.000 0.848 295 L CB 0.791 42.423 42.059 -0.712 0.000 1.226 295 L HN -0.036 nan 8.230 nan 0.000 0.429 296 Q N 4.043 123.852 119.800 0.016 0.000 2.337 296 Q HA 0.538 4.878 4.340 0.000 0.000 0.270 296 Q C -1.290 174.625 176.000 -0.141 0.000 1.043 296 Q CA -0.778 54.998 55.803 -0.045 0.000 0.794 296 Q CB 2.786 31.509 28.738 -0.024 0.000 1.281 296 Q HN 0.500 nan 8.270 nan 0.000 0.446 297 H N 1.174 120.057 119.070 -0.312 0.000 3.068 297 H HA 0.065 4.621 4.556 0.000 0.000 0.342 297 H C -0.064 175.111 175.328 -0.255 0.000 1.284 297 H CA -0.291 55.462 56.048 -0.492 0.000 1.181 297 H CB 1.676 30.866 29.762 -0.954 0.000 1.898 297 H HN 0.619 nan 8.280 nan 0.000 0.540 298 Q N 1.569 121.103 119.800 -0.443 0.000 2.197 298 Q HA -0.081 4.259 4.340 0.000 0.000 0.207 298 Q C 1.320 177.347 176.000 0.044 0.000 0.984 298 Q CA 1.174 56.880 55.803 -0.161 0.000 0.869 298 Q CB 0.156 28.768 28.738 -0.211 0.000 0.906 298 Q HN 0.446 nan 8.270 nan 0.000 0.426 299 R N -0.149 120.520 120.500 0.281 0.000 2.310 299 R HA 0.125 4.465 4.340 0.000 0.000 0.202 299 R C -0.143 176.212 176.300 0.091 0.000 0.933 299 R CA 0.041 56.222 56.100 0.134 0.000 1.054 299 R CB 0.165 30.504 30.300 0.065 0.000 0.985 299 R HN 0.067 nan 8.270 nan 0.000 0.489 300 L N 0.190 121.487 121.223 0.122 0.000 2.341 300 L HA 0.278 4.618 4.340 0.000 0.000 0.278 300 L C -0.093 176.870 176.870 0.155 0.000 1.005 300 L CA -0.805 54.147 54.840 0.187 0.000 0.818 300 L CB 2.026 44.211 42.059 0.210 0.000 1.259 300 L HN -0.293 nan 8.230 nan 0.000 0.418 301 V N 3.761 123.798 119.914 0.205 0.000 2.506 301 V HA -0.023 4.097 4.120 0.000 0.000 0.296 301 V C 0.882 177.057 176.094 0.135 0.000 1.004 301 V CA 0.113 62.504 62.300 0.151 0.000 1.150 301 V CB -0.166 31.744 31.823 0.146 0.000 0.911 301 V HN 0.686 nan 8.190 nan 0.000 0.476 302 R N 4.561 125.109 120.500 0.080 0.000 2.390 302 R HA 0.342 4.682 4.340 0.000 0.000 0.291 302 R C -0.315 176.019 176.300 0.056 0.000 1.070 302 R CA -0.876 55.249 56.100 0.042 0.000 1.014 302 R CB 0.724 31.052 30.300 0.046 0.000 1.007 302 R HN 0.615 nan 8.270 nan 0.000 0.466 303 L N 5.031 126.224 121.223 -0.049 0.000 2.455 303 L HA 0.011 4.351 4.340 0.000 0.000 0.272 303 L C -0.202 176.734 176.870 0.110 0.000 1.174 303 L CA 0.628 55.411 54.840 -0.094 0.000 0.869 303 L CB 0.677 42.455 42.059 -0.468 0.000 1.130 303 L HN 0.770 nan 8.230 nan 0.000 0.474 304 Y N 4.826 125.173 120.300 0.078 0.000 2.464 304 Y HA 0.634 5.184 4.550 0.000 0.000 0.288 304 Y C 0.686 176.723 175.900 0.228 0.000 1.133 304 Y CA 0.594 58.779 58.100 0.143 0.000 1.223 304 Y CB 0.463 38.941 38.460 0.029 0.000 1.187 304 Y HN 0.779 nan 8.280 nan 0.000 0.539 305 A N -0.656 122.427 122.820 0.438 0.000 2.483 305 A HA 0.626 4.946 4.320 0.000 0.000 0.294 305 A C -1.872 175.870 177.584 0.263 0.000 1.077 305 A CA -0.084 52.190 52.037 0.396 0.000 0.633 305 A CB 0.521 19.722 19.000 0.334 0.000 1.318 305 A HN 0.445 nan 8.150 nan 0.000 0.455 306 V N -2.545 117.529 119.914 0.265 0.000 3.012 306 V HA 0.850 4.970 4.120 0.000 0.000 0.307 306 V C -1.231 175.000 176.094 0.228 0.000 1.166 306 V CA -0.764 61.666 62.300 0.215 0.000 0.974 306 V CB 1.354 33.270 31.823 0.154 0.000 1.040 306 V HN 1.198 nan 8.190 nan 0.000 0.428 307 V N 3.371 123.422 119.914 0.229 0.000 2.376 307 V HA 0.478 4.598 4.120 0.000 0.000 0.287 307 V C 1.096 177.254 176.094 0.107 0.000 1.015 307 V CA 0.521 62.930 62.300 0.182 0.000 0.834 307 V CB 1.457 33.442 31.823 0.271 0.000 1.001 307 V HN 1.167 nan 8.190 nan 0.000 0.428 308 T N 0.798 115.383 114.554 0.053 0.000 3.105 308 T HA 0.260 4.610 4.350 0.000 0.000 0.253 308 T C 0.367 175.018 174.700 -0.082 0.000 1.047 308 T CA -0.147 61.966 62.100 0.022 0.000 0.944 308 T CB -0.011 68.908 68.868 0.084 0.000 1.016 308 T HN 0.562 nan 8.240 nan 0.000 0.544 309 Q N 1.924 121.618 119.800 -0.175 0.000 2.325 309 Q HA 0.573 4.914 4.340 0.000 0.000 0.262 309 Q C 0.106 176.005 176.000 -0.167 0.000 0.968 309 Q CA -0.292 55.375 55.803 -0.227 0.000 0.877 309 Q CB 1.049 29.555 28.738 -0.387 0.000 1.253 309 Q HN 0.566 nan 8.270 nan 0.000 0.448 310 E N 3.702 123.815 120.200 -0.145 0.000 2.653 310 E HA 0.046 4.396 4.350 0.000 0.000 0.264 310 E C -2.098 174.400 176.600 -0.169 0.000 0.949 310 E CA -0.870 55.431 56.400 -0.165 0.000 0.953 310 E CB -0.976 28.646 29.700 -0.130 0.000 0.925 310 E HN 0.397 nan 8.360 nan 0.000 0.475 311 P HA 0.297 nan 4.420 nan 0.000 0.275 311 P C -0.510 176.491 177.300 -0.497 0.000 1.228 311 P CA -0.588 62.295 63.100 -0.361 0.000 0.786 311 P CB 0.576 32.038 31.700 -0.396 0.000 0.927 312 I N 2.474 122.761 120.570 -0.471 0.000 2.440 312 I HA 0.283 4.453 4.170 0.000 0.000 0.294 312 I C 0.154 176.075 176.117 -0.326 0.000 0.995 312 I CA -0.649 60.469 61.300 -0.304 0.000 1.306 312 I CB -0.226 37.704 38.000 -0.118 0.000 1.407 312 I HN 0.325 nan 8.210 nan 0.000 0.501 313 Y N 4.934 125.344 120.300 0.183 0.000 2.512 313 Y HA 0.586 5.136 4.550 0.000 0.000 0.348 313 Y C -0.067 175.987 175.900 0.257 0.000 0.990 313 Y CA -0.895 57.347 58.100 0.238 0.000 1.033 313 Y CB 2.018 40.553 38.460 0.125 0.000 1.259 313 Y HN 0.293 nan 8.280 nan 0.000 0.461 314 I N 4.283 125.102 120.570 0.415 0.000 2.410 314 I HA 0.400 4.570 4.170 0.000 0.000 0.286 314 I C -1.203 175.016 176.117 0.170 0.000 1.009 314 I CA -0.597 60.813 61.300 0.182 0.000 1.111 314 I CB 1.154 39.143 38.000 -0.018 0.000 1.262 314 I HN 0.371 nan 8.210 nan 0.000 0.443 315 I N 5.699 126.357 120.570 0.146 0.000 2.412 315 I HA 0.500 4.670 4.170 0.000 0.000 0.296 315 I C 0.475 176.680 176.117 0.146 0.000 0.987 315 I CA -0.087 61.284 61.300 0.117 0.000 1.180 315 I CB 1.988 40.040 38.000 0.087 0.000 1.340 315 I HN 0.582 nan 8.210 nan 0.000 0.455 316 T N 0.778 115.409 114.554 0.129 0.000 2.864 316 T HA 0.512 4.862 4.350 0.000 0.000 0.289 316 T C -0.439 174.374 174.700 0.188 0.000 1.082 316 T CA -0.956 61.244 62.100 0.167 0.000 1.009 316 T CB 1.422 70.364 68.868 0.124 0.000 1.234 316 T HN 0.649 nan 8.240 nan 0.000 0.526 317 E N 0.224 120.552 120.200 0.213 0.000 2.442 317 E HA 0.073 4.423 4.350 0.000 0.000 0.262 317 E C -1.364 175.342 176.600 0.177 0.000 1.004 317 E CA -0.484 56.043 56.400 0.212 0.000 0.928 317 E CB 0.287 30.079 29.700 0.155 0.000 0.937 317 E HN 0.611 nan 8.360 nan 0.000 0.446 318 Y N 4.708 125.029 120.300 0.035 0.000 2.320 318 Y HA 0.255 4.805 4.550 0.000 0.000 0.334 318 Y C -0.618 175.281 175.900 -0.002 0.000 1.055 318 Y CA -0.880 57.219 58.100 -0.001 0.000 1.143 318 Y CB 0.983 39.422 38.460 -0.036 0.000 1.193 318 Y HN 0.449 nan 8.280 nan 0.000 0.477 319 M N 5.492 124.650 119.600 -0.736 0.000 2.044 319 M HA 0.176 4.656 4.480 0.000 0.000 0.333 319 M C 0.796 176.605 176.300 -0.817 0.000 1.004 319 M CA -0.593 54.375 55.300 -0.554 0.000 0.954 319 M CB 1.099 33.499 32.600 -0.334 0.000 1.468 319 M HN 0.799 nan 8.290 nan 0.000 0.414 320 E N 2.705 122.611 120.200 -0.490 0.000 2.118 320 E HA -0.129 4.221 4.350 0.000 0.000 0.195 320 E C 0.749 177.238 176.600 -0.185 0.000 0.992 320 E CA 1.674 57.926 56.400 -0.247 0.000 0.804 320 E CB 0.278 29.967 29.700 -0.018 0.000 0.741 320 E HN 0.527 nan 8.360 nan 0.000 0.458 321 N N 0.229 118.788 118.700 -0.235 0.000 2.322 321 N HA 0.135 4.875 4.740 0.000 0.000 0.216 321 N C 0.380 175.806 175.510 -0.139 0.000 1.144 321 N CA 0.739 53.667 53.050 -0.204 0.000 0.830 321 N CB 0.427 38.616 38.487 -0.497 0.000 1.034 321 N HN 0.271 nan 8.380 nan 0.000 0.484 322 G N 0.924 109.629 108.800 -0.159 0.000 2.575 322 G HA2 -0.313 3.647 3.960 0.000 0.000 0.267 322 G HA3 -0.313 3.647 3.960 0.000 0.000 0.267 322 G C -0.048 174.807 174.900 -0.074 0.000 1.264 322 G CA 0.102 45.144 45.100 -0.097 0.000 0.935 322 G HN 0.473 nan 8.290 nan 0.000 0.568 323 S N -0.476 115.212 115.700 -0.020 0.000 2.580 323 S HA 0.455 4.925 4.470 0.000 0.000 0.274 323 S C 1.439 176.071 174.600 0.053 0.000 1.329 323 S CA 0.276 58.472 58.200 -0.007 0.000 1.036 323 S CB 1.706 64.903 63.200 -0.005 0.000 0.919 323 S HN 1.827 nan 8.310 nan 0.000 0.515 324 L N 3.739 124.989 121.223 0.044 0.000 2.046 324 L HA -0.022 4.318 4.340 0.000 0.000 0.208 324 L C 2.404 179.351 176.870 0.128 0.000 1.077 324 L CA 1.679 56.584 54.840 0.109 0.000 0.747 324 L CB -0.885 41.209 42.059 0.058 0.000 0.896 324 L HN 0.743 nan 8.230 nan 0.000 0.432 325 V N -0.275 119.688 119.914 0.081 0.000 2.392 325 V HA -0.289 3.831 4.120 0.000 0.000 0.249 325 V C 2.070 178.215 176.094 0.084 0.000 1.059 325 V CA 2.384 64.732 62.300 0.080 0.000 1.051 325 V CB -0.458 31.404 31.823 0.065 0.000 0.658 325 V HN 0.575 nan 8.190 nan 0.000 0.455 326 D N -0.957 119.497 120.400 0.090 0.000 2.149 326 D HA -0.098 4.542 4.640 0.000 0.000 0.206 326 D C 1.832 178.199 176.300 0.111 0.000 0.967 326 D CA 1.197 55.248 54.000 0.084 0.000 0.848 326 D CB -0.373 40.471 40.800 0.072 0.000 0.998 326 D HN 0.505 nan 8.370 nan 0.000 0.474 327 F N 1.999 121.957 119.950 0.012 0.000 2.120 327 F HA -0.146 4.381 4.527 0.000 0.000 0.300 327 F C 1.998 177.826 175.800 0.047 0.000 1.095 327 F CA 1.116 59.127 58.000 0.018 0.000 1.249 327 F CB -0.393 38.609 39.000 0.004 0.000 0.995 327 F HN -0.122 nan 8.300 nan 0.000 0.480 328 L N -0.149 121.055 121.223 -0.031 0.000 2.450 328 L HA -0.181 4.159 4.340 0.000 0.000 0.224 328 L C 1.888 178.755 176.870 -0.006 0.000 1.149 328 L CA 1.190 56.010 54.840 -0.033 0.000 0.816 328 L CB -0.574 41.533 42.059 0.081 0.000 0.932 328 L HN 0.157 nan 8.230 nan 0.000 0.449 329 K N -0.809 119.560 120.400 -0.052 0.000 2.361 329 K HA 0.052 4.372 4.320 0.000 0.000 0.194 329 K C 1.013 177.552 176.600 -0.102 0.000 1.032 329 K CA 0.147 56.403 56.287 -0.051 0.000 1.048 329 K CB 0.272 32.768 32.500 -0.008 0.000 0.842 329 K HN 0.321 nan 8.250 nan 0.000 0.526 330 T N -1.044 113.412 114.554 -0.164 0.000 2.788 330 T HA 0.124 4.474 4.350 0.000 0.000 0.287 330 T C -2.016 172.577 174.700 -0.177 0.000 1.007 330 T CA -1.596 60.414 62.100 -0.150 0.000 1.005 330 T CB 1.078 69.860 68.868 -0.145 0.000 1.012 330 T HN -0.262 nan 8.240 nan 0.000 0.530 331 P HA -0.072 nan 4.420 nan 0.000 0.216 331 P C 1.784 179.011 177.300 -0.122 0.000 1.150 331 P CA 1.066 64.107 63.100 -0.099 0.000 0.843 331 P CB -0.085 31.583 31.700 -0.052 0.000 0.787 332 S N -0.739 114.877 115.700 -0.140 0.000 2.355 332 S HA -0.079 4.391 4.470 0.000 0.000 0.222 332 S C 2.213 176.645 174.600 -0.282 0.000 1.031 332 S CA 1.556 59.676 58.200 -0.132 0.000 0.993 332 S CB -1.463 61.731 63.200 -0.011 0.000 0.859 332 S HN 0.264 nan 8.310 nan 0.000 0.453 333 G N 1.709 110.136 108.800 -0.621 0.000 2.422 333 G HA2 -0.123 3.837 3.960 0.000 0.000 0.218 333 G HA3 -0.123 3.837 3.960 0.000 0.000 0.218 333 G C 1.315 176.114 174.900 -0.169 0.000 1.146 333 G CA 0.561 45.293 45.100 -0.614 0.000 0.769 333 G HN 0.488 nan 8.290 nan 0.000 0.547 334 I N 0.227 120.663 120.570 -0.222 0.000 2.335 334 I HA -0.145 4.025 4.170 0.000 0.000 0.251 334 I C 2.455 178.451 176.117 -0.201 0.000 1.129 334 I CA 1.101 62.213 61.300 -0.314 0.000 1.402 334 I CB -0.081 37.762 38.000 -0.261 0.000 1.069 334 I HN 0.112 nan 8.210 nan 0.000 0.424 335 K N 0.723 121.065 120.400 -0.098 0.000 2.487 335 K HA 0.150 4.470 4.320 0.000 0.000 0.192 335 K C 0.525 177.143 176.600 0.030 0.000 1.027 335 K CA 0.032 56.298 56.287 -0.035 0.000 1.054 335 K CB 0.130 32.616 32.500 -0.024 0.000 0.824 335 K HN 0.291 nan 8.250 nan 0.000 0.510 336 L N 2.676 123.946 121.223 0.078 0.000 2.525 336 L HA -0.034 4.306 4.340 0.000 0.000 0.278 336 L C 1.052 177.995 176.870 0.122 0.000 1.218 336 L CA 0.223 55.134 54.840 0.118 0.000 0.878 336 L CB 0.079 42.227 42.059 0.148 0.000 1.127 336 L HN 0.225 nan 8.230 nan 0.000 0.492 337 T N -0.364 114.249 114.554 0.097 0.000 2.849 337 T HA 0.149 4.499 4.350 0.000 0.000 0.284 337 T C 1.068 175.820 174.700 0.086 0.000 1.004 337 T CA -0.780 61.371 62.100 0.086 0.000 1.021 337 T CB 1.470 70.384 68.868 0.077 0.000 1.013 337 T HN 0.470 nan 8.240 nan 0.000 0.527 338 I N 1.485 122.098 120.570 0.072 0.000 2.264 338 I HA -0.113 4.057 4.170 0.000 0.000 0.248 338 I C 2.153 178.325 176.117 0.092 0.000 1.111 338 I CA 1.459 62.795 61.300 0.060 0.000 1.382 338 I CB -1.048 36.975 38.000 0.039 0.000 1.060 338 I HN 0.879 nan 8.210 nan 0.000 0.418 339 N N 0.632 119.405 118.700 0.121 0.000 2.104 339 N HA -0.291 4.449 4.740 0.000 0.000 0.190 339 N C 1.915 177.577 175.510 0.254 0.000 1.024 339 N CA 1.738 54.917 53.050 0.214 0.000 0.853 339 N CB -0.236 38.368 38.487 0.196 0.000 1.008 339 N HN 0.203 nan 8.380 nan 0.000 0.424 340 K N 0.355 120.851 120.400 0.160 0.000 2.155 340 K HA 0.103 4.423 4.320 0.000 0.000 0.203 340 K C 1.800 178.416 176.600 0.026 0.000 1.052 340 K CA 0.893 57.235 56.287 0.093 0.000 0.948 340 K CB -0.320 32.240 32.500 0.099 0.000 0.728 340 K HN 0.278 nan 8.250 nan 0.000 0.448 341 L N 0.157 121.403 121.223 0.038 0.000 2.093 341 L HA -0.118 4.222 4.340 0.000 0.000 0.208 341 L C 2.146 179.017 176.870 0.002 0.000 1.085 341 L CA 0.919 55.758 54.840 -0.002 0.000 0.755 341 L CB -0.379 41.661 42.059 -0.033 0.000 0.904 341 L HN 0.148 nan 8.230 nan 0.000 0.435 342 L N -0.507 120.747 121.223 0.051 0.000 2.072 342 L HA -0.197 4.143 4.340 0.000 0.000 0.205 342 L C 2.349 179.200 176.870 -0.031 0.000 1.079 342 L CA 1.059 55.955 54.840 0.092 0.000 0.752 342 L CB -0.596 41.599 42.059 0.228 0.000 0.906 342 L HN 0.283 nan 8.230 nan 0.000 0.436 343 D N 0.682 120.944 120.400 -0.231 0.000 2.087 343 D HA -0.239 4.401 4.640 0.000 0.000 0.192 343 D C 2.284 178.396 176.300 -0.313 0.000 0.993 343 D CA 1.810 55.400 54.000 -0.683 0.000 0.828 343 D CB -0.063 40.172 40.800 -0.942 0.000 0.968 343 D HN 0.158 nan 8.370 nan 0.000 0.448 344 M N 0.122 119.620 119.600 -0.171 0.000 2.108 344 M HA -0.150 4.330 4.480 0.000 0.000 0.261 344 M C 2.426 178.711 176.300 -0.025 0.000 1.066 344 M CA 1.660 56.910 55.300 -0.083 0.000 1.107 344 M CB -0.391 32.188 32.600 -0.036 0.000 1.356 344 M HN 0.123 nan 8.290 nan 0.000 0.406 345 A N 0.476 123.297 122.820 0.002 0.000 1.902 345 A HA -0.061 4.259 4.320 0.000 0.000 0.217 345 A C 2.392 180.083 177.584 0.179 0.000 1.181 345 A CA 1.995 54.090 52.037 0.097 0.000 0.623 345 A CB -0.874 18.169 19.000 0.071 0.000 0.818 345 A HN 0.514 nan 8.150 nan 0.000 0.443 346 A N -0.905 121.948 122.820 0.055 0.000 1.930 346 A HA -0.167 4.153 4.320 0.000 0.000 0.217 346 A C 2.111 179.689 177.584 -0.011 0.000 1.175 346 A CA 1.504 53.552 52.037 0.019 0.000 0.627 346 A CB -0.517 18.462 19.000 -0.034 0.000 0.815 346 A HN 0.646 nan 8.150 nan 0.000 0.443 347 Q N -0.477 119.299 119.800 -0.041 0.000 2.096 347 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 347 Q C 2.034 178.020 176.000 -0.023 0.000 0.982 347 Q CA 1.630 57.407 55.803 -0.043 0.000 0.850 347 Q CB -0.336 28.364 28.738 -0.063 0.000 0.901 347 Q HN 0.751 nan 8.270 nan 0.000 0.422 348 I N 0.433 121.020 120.570 0.029 0.000 2.252 348 I HA -0.254 3.916 4.170 0.000 0.000 0.245 348 I C 2.408 178.495 176.117 -0.050 0.000 1.102 348 I CA 0.939 62.269 61.300 0.049 0.000 1.385 348 I CB -0.401 37.721 38.000 0.203 0.000 1.064 348 I HN 0.144 nan 8.210 nan 0.000 0.414 349 A N 0.148 122.934 122.820 -0.056 0.000 1.972 349 A HA -0.254 4.066 4.320 0.000 0.000 0.219 349 A C 2.299 179.761 177.584 -0.202 0.000 1.169 349 A CA 1.775 53.637 52.037 -0.292 0.000 0.635 349 A CB -0.601 18.253 19.000 -0.243 0.000 0.810 349 A HN 0.500 nan 8.150 nan 0.000 0.446 350 E N -0.473 119.655 120.200 -0.119 0.000 2.051 350 E HA -0.142 4.209 4.350 0.000 0.000 0.192 350 E C 2.102 178.599 176.600 -0.173 0.000 0.991 350 E CA 1.122 57.462 56.400 -0.100 0.000 0.799 350 E CB -0.425 29.244 29.700 -0.052 0.000 0.748 350 E HN 0.511 nan 8.360 nan 0.000 0.449 351 G N 0.793 109.479 108.800 -0.189 0.000 2.418 351 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 351 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 351 G C 1.493 176.259 174.900 -0.222 0.000 1.158 351 G CA 0.820 45.786 45.100 -0.224 0.000 0.771 351 G HN 0.176 nan 8.290 nan 0.000 0.545 352 M N 1.172 120.539 119.600 -0.390 0.000 2.229 352 M HA 0.117 4.597 4.480 0.000 0.000 0.264 352 M C 2.943 178.967 176.300 -0.460 0.000 1.063 352 M CA 0.920 55.807 55.300 -0.687 0.000 1.114 352 M CB -1.140 30.436 32.600 -1.707 0.000 1.387 352 M HN 0.321 nan 8.290 nan 0.000 0.420 353 A N -0.369 122.308 122.820 -0.239 0.000 1.933 353 A HA -0.197 4.123 4.320 0.000 0.000 0.218 353 A C 2.090 179.669 177.584 -0.008 0.000 1.175 353 A CA 1.311 53.334 52.037 -0.022 0.000 0.628 353 A CB -0.978 18.026 19.000 0.008 0.000 0.814 353 A HN 0.434 nan 8.150 nan 0.000 0.444 354 F N 0.579 120.404 119.950 -0.209 0.000 2.146 354 F HA -0.085 4.442 4.527 0.000 0.000 0.298 354 F C 1.905 177.640 175.800 -0.107 0.000 1.096 354 F CA 1.412 59.297 58.000 -0.191 0.000 1.275 354 F CB -0.277 38.467 39.000 -0.427 0.000 1.008 354 F HN 0.169 nan 8.300 nan 0.000 0.480 355 I N 0.413 120.855 120.570 -0.213 0.000 2.208 355 I HA -0.302 3.868 4.170 0.000 0.000 0.245 355 I C 2.530 178.583 176.117 -0.107 0.000 1.097 355 I CA 1.898 63.075 61.300 -0.205 0.000 1.363 355 I CB -0.628 37.347 38.000 -0.042 0.000 1.051 355 I HN 0.292 nan 8.210 nan 0.000 0.413 356 E N 1.001 121.172 120.200 -0.047 0.000 2.058 356 E HA -0.300 4.050 4.350 0.000 0.000 0.194 356 E C 2.195 178.792 176.600 -0.004 0.000 0.997 356 E CA 1.389 57.822 56.400 0.054 0.000 0.801 356 E CB -0.087 29.711 29.700 0.163 0.000 0.746 356 E HN 0.331 nan 8.360 nan 0.000 0.450 357 E N 0.474 120.636 120.200 -0.064 0.000 2.150 357 E HA -0.166 4.184 4.350 0.000 0.000 0.193 357 E C 1.516 178.046 176.600 -0.116 0.000 0.985 357 E CA 0.685 57.044 56.400 -0.069 0.000 0.814 357 E CB 0.103 29.777 29.700 -0.043 0.000 0.752 357 E HN 0.111 nan 8.360 nan 0.000 0.466 358 R N 1.068 121.427 120.500 -0.236 0.000 2.325 358 R HA 0.060 4.400 4.340 0.000 0.000 0.214 358 R C 0.129 176.467 176.300 0.062 0.000 0.961 358 R CA -0.040 55.968 56.100 -0.153 0.000 1.086 358 R CB -0.740 29.321 30.300 -0.398 0.000 1.037 358 R HN 0.147 nan 8.270 nan 0.000 0.493 359 N N -0.312 118.396 118.700 0.014 0.000 2.776 359 N HA -0.218 4.522 4.740 0.000 0.000 0.249 359 N C -1.081 174.385 175.510 -0.072 0.000 1.111 359 N CA 0.927 53.962 53.050 -0.026 0.000 0.711 359 N CB -1.565 36.869 38.487 -0.088 0.000 1.065 359 N HN 0.269 nan 8.380 nan 0.000 0.556 360 Y N 0.015 120.270 120.300 -0.076 0.000 2.602 360 Y HA 0.763 5.313 4.550 0.000 0.000 0.330 360 Y C 1.113 177.020 175.900 0.011 0.000 1.114 360 Y CA -0.985 57.089 58.100 -0.044 0.000 1.182 360 Y CB 1.250 39.671 38.460 -0.065 0.000 1.305 360 Y HN 0.088 nan 8.280 nan 0.000 0.502 361 I N -2.370 118.328 120.570 0.213 0.000 2.865 361 I HA 0.426 4.596 4.170 0.000 0.000 0.302 361 I C -0.188 176.043 176.117 0.189 0.000 1.140 361 I CA -0.772 60.640 61.300 0.186 0.000 1.021 361 I CB 2.625 40.705 38.000 0.133 0.000 1.233 361 I HN 0.644 nan 8.210 nan 0.000 0.427 362 H N 3.529 122.667 119.070 0.114 0.000 2.379 362 H HA 0.292 4.848 4.556 0.000 0.000 0.308 362 H C 0.697 176.039 175.328 0.022 0.000 1.047 362 H CA 1.328 57.424 56.048 0.079 0.000 1.371 362 H CB 0.624 30.416 29.762 0.049 0.000 1.449 362 H HN 0.789 nan 8.280 nan 0.000 0.564 363 R N -0.414 120.210 120.500 0.206 0.000 3.922 363 R HA -0.164 4.176 4.340 0.000 0.000 0.447 363 R C -0.435 175.981 176.300 0.194 0.000 1.035 363 R CA 1.231 57.381 56.100 0.083 0.000 1.289 363 R CB -1.327 28.769 30.300 -0.340 0.000 1.906 363 R HN 0.305 nan 8.270 nan 0.000 0.540 364 D N 0.325 120.945 120.400 0.367 0.000 2.760 364 D HA 0.113 4.753 4.640 0.000 0.000 0.314 364 D C -0.917 175.530 176.300 0.246 0.000 1.464 364 D CA -0.369 53.805 54.000 0.289 0.000 0.797 364 D CB 0.305 41.205 40.800 0.167 0.000 1.149 364 D HN -0.005 nan 8.370 nan 0.000 0.455 365 L N 2.773 124.120 121.223 0.208 0.000 2.456 365 L HA 0.336 4.676 4.340 0.000 0.000 0.277 365 L C 0.006 176.949 176.870 0.120 0.000 1.124 365 L CA 0.595 55.441 54.840 0.011 0.000 0.880 365 L CB -0.338 41.788 42.059 0.112 0.000 1.192 365 L HN 0.194 nan 8.230 nan 0.000 0.463 366 R N 3.577 124.078 120.500 0.001 0.000 2.690 366 R HA 0.656 4.996 4.340 0.000 0.000 0.269 366 R C 0.158 176.453 176.300 -0.008 0.000 1.037 366 R CA -0.331 55.770 56.100 0.001 0.000 0.877 366 R CB 0.454 30.483 30.300 -0.452 0.000 1.255 366 R HN 0.320 nan 8.270 nan 0.000 0.467 367 A N 1.333 124.202 122.820 0.080 0.000 1.986 367 A HA -0.172 4.148 4.320 0.000 0.000 0.220 367 A C 2.166 179.746 177.584 -0.007 0.000 1.171 367 A CA 2.262 54.329 52.037 0.049 0.000 0.640 367 A CB -0.873 18.188 19.000 0.101 0.000 0.811 367 A HN 0.884 nan 8.150 nan 0.000 0.451 368 A N -0.077 122.708 122.820 -0.058 0.000 1.978 368 A HA -0.153 4.167 4.320 0.000 0.000 0.220 368 A C 1.524 179.062 177.584 -0.076 0.000 1.170 368 A CA 1.591 53.582 52.037 -0.076 0.000 0.636 368 A CB -0.387 18.529 19.000 -0.141 0.000 0.810 368 A HN 0.529 nan 8.150 nan 0.000 0.448 369 N N -0.078 118.565 118.700 -0.094 0.000 2.279 369 N HA 0.192 4.932 4.740 0.000 0.000 0.226 369 N C -0.706 174.733 175.510 -0.118 0.000 1.126 369 N CA 0.150 53.138 53.050 -0.103 0.000 0.846 369 N CB 0.574 39.002 38.487 -0.099 0.000 1.050 369 N HN 0.239 nan 8.380 nan 0.000 0.502 370 I N 1.841 122.361 120.570 -0.083 0.000 2.362 370 I HA 0.353 4.523 4.170 0.000 0.000 0.289 370 I C 0.169 176.247 176.117 -0.065 0.000 0.994 370 I CA -0.605 60.652 61.300 -0.072 0.000 1.158 370 I CB 1.336 39.312 38.000 -0.039 0.000 1.315 370 I HN -0.210 nan 8.210 nan 0.000 0.451 371 L N 6.181 127.357 121.223 -0.079 0.000 2.334 371 L HA 0.675 5.015 4.340 0.000 0.000 0.275 371 L C -0.305 176.485 176.870 -0.133 0.000 1.036 371 L CA -1.069 53.709 54.840 -0.103 0.000 0.807 371 L CB 2.015 44.006 42.059 -0.113 0.000 1.231 371 L HN 0.162 nan 8.230 nan 0.000 0.438 372 V N 0.614 120.412 119.914 -0.194 0.000 2.459 372 V HA 0.370 4.490 4.120 0.000 0.000 0.295 372 V C 0.326 176.240 176.094 -0.301 0.000 1.029 372 V CA -0.563 61.567 62.300 -0.283 0.000 0.874 372 V CB 1.697 33.221 31.823 -0.499 0.000 0.985 372 V HN 0.965 nan 8.190 nan 0.000 0.438 373 S N 2.261 117.815 115.700 -0.244 0.000 2.686 373 S HA 0.177 4.647 4.470 0.000 0.000 0.270 373 S C 0.980 175.463 174.600 -0.196 0.000 1.194 373 S CA 0.082 58.168 58.200 -0.190 0.000 0.990 373 S CB 0.932 64.062 63.200 -0.117 0.000 1.029 373 S HN 0.862 nan 8.310 nan 0.000 0.560 374 D N -0.194 120.138 120.400 -0.113 0.000 2.269 374 D HA -0.126 4.514 4.640 0.000 0.000 0.208 374 D C 1.445 177.712 176.300 -0.056 0.000 0.963 374 D CA 1.463 55.421 54.000 -0.071 0.000 0.864 374 D CB -0.905 39.890 40.800 -0.008 0.000 0.936 374 D HN 0.685 nan 8.370 nan 0.000 0.505 375 T N -1.823 112.696 114.554 -0.058 0.000 3.163 375 T HA 0.262 4.612 4.350 0.000 0.000 0.252 375 T C 0.900 175.569 174.700 -0.053 0.000 1.056 375 T CA -0.539 61.540 62.100 -0.035 0.000 0.947 375 T CB -0.209 68.647 68.868 -0.020 0.000 1.016 375 T HN -0.007 nan 8.240 nan 0.000 0.554 376 L N 1.619 122.774 121.223 -0.113 0.000 3.717 376 L HA -0.155 4.185 4.340 0.000 0.000 0.411 376 L C 0.613 177.418 176.870 -0.108 0.000 1.233 376 L CA 0.689 55.447 54.840 -0.137 0.000 0.917 376 L CB -2.962 39.079 42.059 -0.030 0.000 1.902 376 L HN 0.796 nan 8.230 nan 0.000 0.894 377 S N -2.841 112.790 115.700 -0.115 0.000 2.621 377 S HA 0.854 5.324 4.470 0.000 0.000 0.302 377 S C 0.096 174.633 174.600 -0.105 0.000 1.093 377 S CA -0.686 57.460 58.200 -0.091 0.000 1.017 377 S CB 2.525 65.687 63.200 -0.065 0.000 1.077 377 S HN 0.240 nan 8.310 nan 0.000 0.517 378 C N 1.287 120.539 119.300 -0.079 0.000 2.435 378 C HA 0.780 5.240 4.460 0.000 0.000 0.333 378 C C -0.003 174.958 174.990 -0.048 0.000 1.202 378 C CA -0.789 58.186 59.018 -0.072 0.000 1.830 378 C CB 0.904 28.613 27.740 -0.052 0.000 2.326 378 C HN 0.918 nan 8.230 nan 0.000 0.507 379 K N 1.423 121.795 120.400 -0.047 0.000 2.469 379 K HA 0.595 4.915 4.320 0.000 0.000 0.254 379 K C -1.311 175.274 176.600 -0.026 0.000 0.939 379 K CA -0.456 55.820 56.287 -0.018 0.000 0.812 379 K CB 1.983 34.482 32.500 -0.001 0.000 1.301 379 K HN 0.561 nan 8.250 nan 0.000 0.433 380 I N 2.184 122.753 120.570 -0.000 0.000 2.441 380 I HA 0.284 4.454 4.170 0.000 0.000 0.287 380 I C 0.219 176.294 176.117 -0.071 0.000 1.049 380 I CA -0.032 61.229 61.300 -0.065 0.000 1.381 380 I CB 1.148 39.123 38.000 -0.042 0.000 1.409 380 I HN 0.648 nan 8.210 nan 0.000 0.523 381 A N 4.262 126.942 122.820 -0.233 0.000 2.437 381 A HA 0.586 4.907 4.320 0.000 0.000 0.288 381 A C -0.460 176.831 177.584 -0.488 0.000 1.201 381 A CA -0.447 51.412 52.037 -0.297 0.000 0.795 381 A CB 1.146 20.081 19.000 -0.109 0.000 1.359 381 A HN 0.759 nan 8.150 nan 0.000 0.435 382 D N -1.340 118.826 120.400 -0.389 0.000 3.620 382 D HA -0.144 4.496 4.640 0.000 0.000 0.237 382 D C -0.802 175.183 176.300 -0.527 0.000 1.111 382 D CA 0.613 54.439 54.000 -0.291 0.000 1.070 382 D CB -1.091 39.626 40.800 -0.138 0.000 0.891 382 D HN 0.425 nan 8.370 nan 0.000 0.412 383 F N 0.502 120.371 119.950 -0.135 0.000 2.663 383 F HA 0.317 4.844 4.527 0.000 0.000 0.299 383 F C 2.288 177.953 175.800 -0.224 0.000 1.143 383 F CA 0.140 57.983 58.000 -0.262 0.000 1.387 383 F CB 0.342 39.234 39.000 -0.180 0.000 1.019 383 F HN 0.344 nan 8.300 nan 0.000 0.523 384 G N 0.522 109.257 108.800 -0.109 0.000 2.469 384 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 384 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 384 G C 1.520 176.365 174.900 -0.093 0.000 1.150 384 G CA 0.776 45.821 45.100 -0.091 0.000 0.763 384 G HN 0.422 nan 8.290 nan 0.000 0.561 385 L N 0.559 121.706 121.223 -0.126 0.000 2.585 385 L HA 0.365 4.705 4.340 0.000 0.000 0.226 385 L C 1.727 178.517 176.870 -0.135 0.000 1.113 385 L CA -0.308 54.468 54.840 -0.107 0.000 0.876 385 L CB -0.089 41.931 42.059 -0.065 0.000 1.072 385 L HN 0.221 nan 8.230 nan 0.000 0.468 386 A N 1.403 124.136 122.820 -0.146 0.000 2.531 386 A HA 0.358 4.678 4.320 0.000 0.000 0.236 386 A C 0.096 177.697 177.584 0.029 0.000 1.062 386 A CA 0.422 52.431 52.037 -0.047 0.000 0.760 386 A CB 0.153 19.197 19.000 0.073 0.000 0.995 386 A HN 0.246 nan 8.150 nan 0.000 0.501 387 R N 0.902 121.442 120.500 0.066 0.000 2.626 387 R HA 0.339 4.679 4.340 0.000 0.000 0.274 387 R C -1.644 174.586 176.300 -0.118 0.000 1.031 387 R CA -0.982 55.118 56.100 -0.000 0.000 0.898 387 R CB 1.476 31.738 30.300 -0.063 0.000 1.222 387 R HN 0.637 nan 8.270 nan 0.000 0.455 388 L N 2.912 123.917 121.223 -0.362 0.000 2.360 388 L HA 0.324 4.664 4.340 0.000 0.000 0.276 388 L C -0.501 176.124 176.870 -0.408 0.000 1.121 388 L CA -0.161 54.162 54.840 -0.861 0.000 0.845 388 L CB 0.283 41.849 42.059 -0.821 0.000 1.143 388 L HN 0.439 nan 8.230 nan 0.000 0.452 389 I N 4.366 124.727 120.570 -0.348 0.000 2.353 389 I HA 0.254 4.424 4.170 0.000 0.000 0.293 389 I C 0.855 176.884 176.117 -0.147 0.000 0.992 389 I CA -0.047 61.150 61.300 -0.171 0.000 1.268 389 I CB 1.507 39.453 38.000 -0.091 0.000 1.387 389 I HN 0.758 nan 8.210 nan 0.000 0.478 390 E N 3.235 123.374 120.200 -0.101 0.000 2.086 390 E HA 0.027 4.377 4.350 0.000 0.000 0.190 390 E C 0.053 176.621 176.600 -0.053 0.000 0.975 390 E CA 0.742 57.095 56.400 -0.078 0.000 0.813 390 E CB 0.069 29.733 29.700 -0.060 0.000 0.768 390 E HN 0.415 nan 8.360 nan 0.000 0.457 391 D N -0.290 120.087 120.400 -0.039 0.000 2.527 391 D HA 0.172 4.812 4.640 0.000 0.000 0.242 391 D C -0.477 175.814 176.300 -0.015 0.000 1.285 391 D CA -0.210 53.774 54.000 -0.026 0.000 0.886 391 D CB -0.322 40.465 40.800 -0.021 0.000 1.402 391 D HN -0.068 nan 8.370 nan 0.000 0.528 392 N N 1.063 119.756 118.700 -0.013 0.000 2.282 392 N HA -0.249 4.492 4.740 0.000 0.000 0.222 392 N C 0.471 175.992 175.510 0.019 0.000 0.937 392 N CA 2.260 55.312 53.050 0.004 0.000 2.775 392 N CB -0.482 38.008 38.487 0.004 0.000 0.817 392 N HN 0.778 nan 8.380 nan 0.000 0.463 396 A N 2.471 125.450 122.820 0.265 0.000 2.250 396 A HA 0.926 5.246 4.320 0.000 0.000 0.283 396 A C 0.919 178.633 177.584 0.216 0.000 1.206 396 A CA -0.149 52.055 52.037 0.279 0.000 0.840 396 A CB 0.094 19.420 19.000 0.543 0.000 1.220 396 A HN 1.211 nan 8.150 nan 0.000 0.505 397 R N -0.617 120.000 120.500 0.194 0.000 2.615 397 R HA 0.347 4.687 4.340 0.000 0.000 0.270 397 R C 0.596 176.979 176.300 0.138 0.000 1.081 397 R CA 0.312 56.487 56.100 0.125 0.000 1.154 397 R CB -0.536 29.809 30.300 0.075 0.000 1.063 397 R HN 0.831 nan 8.270 nan 0.000 0.519 398 E N 0.686 120.943 120.200 0.094 0.000 2.274 398 E HA -0.055 4.295 4.350 0.000 0.000 0.194 398 E C 1.814 178.453 176.600 0.064 0.000 0.996 398 E CA 1.505 57.955 56.400 0.083 0.000 0.840 398 E CB 0.305 30.041 29.700 0.061 0.000 0.772 398 E HN 0.880 nan 8.360 nan 0.000 0.491 399 G N 0.609 109.437 108.800 0.047 0.000 2.887 399 G HA2 0.194 4.154 3.960 0.000 0.000 0.211 399 G HA3 0.194 4.154 3.960 0.000 0.000 0.211 399 G C 0.663 175.555 174.900 -0.013 0.000 1.152 399 G CA 0.325 45.435 45.100 0.018 0.000 0.769 399 G HN 0.224 nan 8.290 nan 0.000 0.541 400 A N 0.346 123.164 122.820 -0.003 0.000 2.488 400 A HA 0.587 4.907 4.320 0.000 0.000 0.249 400 A C 0.517 177.962 177.584 -0.233 0.000 1.083 400 A CA 0.594 52.549 52.037 -0.137 0.000 0.768 400 A CB -0.035 18.951 19.000 -0.024 0.000 1.017 400 A HN 0.669 nan 8.150 nan 0.000 0.496 401 K N 1.805 121.938 120.400 -0.445 0.000 2.259 401 K HA 0.790 5.110 4.320 0.000 0.000 0.249 401 K C -1.077 175.168 176.600 -0.592 0.000 0.942 401 K CA -0.471 55.635 56.287 -0.303 0.000 0.816 401 K CB 1.122 33.551 32.500 -0.119 0.000 1.155 401 K HN 0.638 nan 8.250 nan 0.000 0.428 402 F N 0.381 120.400 119.950 0.116 0.000 2.603 402 F HA 0.538 5.065 4.527 0.000 0.000 0.317 402 F C -2.117 173.772 175.800 0.149 0.000 1.066 402 F CA -2.592 55.498 58.000 0.149 0.000 0.941 402 F CB 2.169 41.311 39.000 0.236 0.000 1.291 402 F HN 0.302 nan 8.300 nan 0.000 0.472 403 P HA 0.087 nan 4.420 nan 0.000 0.261 403 P C 0.856 178.389 177.300 0.390 0.000 1.203 403 P CA 0.118 63.434 63.100 0.360 0.000 0.767 403 P CB 0.261 32.184 31.700 0.372 0.000 0.785 404 I N 3.473 124.210 120.570 0.279 0.000 2.163 404 I HA -0.230 3.940 4.170 0.000 0.000 0.243 404 I C 1.772 178.000 176.117 0.185 0.000 1.085 404 I CA 1.776 63.180 61.300 0.174 0.000 1.347 404 I CB -1.025 37.022 38.000 0.078 0.000 1.044 404 I HN 0.443 nan 8.210 nan 0.000 0.408 405 K N -0.868 119.670 120.400 0.230 0.000 2.280 405 K HA -0.168 4.152 4.320 0.000 0.000 0.202 405 K C 1.900 178.586 176.600 0.145 0.000 1.047 405 K CA 1.037 57.405 56.287 0.135 0.000 0.942 405 K CB -0.029 32.436 32.500 -0.057 0.000 0.739 405 K HN 0.449 nan 8.250 nan 0.000 0.457 406 W N 1.114 122.591 121.300 0.296 0.000 3.107 406 W HA 0.106 4.766 4.660 0.000 0.000 0.293 406 W C 0.096 176.827 176.519 0.353 0.000 1.239 406 W CA 0.033 57.579 57.345 0.334 0.000 1.653 406 W CB 0.500 30.118 29.460 0.262 0.000 1.068 406 W HN -0.181 nan 8.180 nan 0.000 0.615 407 T N 1.282 116.083 114.554 0.411 0.000 2.837 407 T HA 0.524 4.874 4.350 0.000 0.000 0.285 407 T C 0.284 174.827 174.700 -0.261 0.000 0.984 407 T CA -0.409 61.785 62.100 0.157 0.000 1.049 407 T CB 2.149 71.095 68.868 0.130 0.000 0.947 407 T HN -0.045 nan 8.240 nan 0.000 0.472 408 A N 4.534 127.055 122.820 -0.497 0.000 2.498 408 A HA 0.347 4.667 4.320 0.000 0.000 0.239 408 A C -1.217 175.888 177.584 -0.797 0.000 1.068 408 A CA -1.080 50.313 52.037 -1.074 0.000 0.766 408 A CB -0.221 18.425 19.000 -0.590 0.000 1.003 408 A HN 0.547 nan 8.150 nan 0.000 0.497 409 P HA -0.258 nan 4.420 nan 0.000 0.216 409 P C 1.488 178.515 177.300 -0.455 0.000 1.157 409 P CA 1.809 64.579 63.100 -0.548 0.000 0.880 409 P CB 0.059 31.473 31.700 -0.476 0.000 0.791 410 E N 0.078 120.045 120.200 -0.390 0.000 2.160 410 E HA -0.208 4.142 4.350 0.000 0.000 0.195 410 E C 1.806 178.186 176.600 -0.368 0.000 0.991 410 E CA 1.924 58.167 56.400 -0.261 0.000 0.810 410 E CB -1.091 28.540 29.700 -0.116 0.000 0.742 410 E HN 0.189 nan 8.360 nan 0.000 0.466 411 A N 1.488 123.972 122.820 -0.560 0.000 1.898 411 A HA 0.056 4.376 4.320 0.000 0.000 0.214 411 A C 2.401 179.642 177.584 -0.571 0.000 1.183 411 A CA 0.924 52.425 52.037 -0.893 0.000 0.622 411 A CB -0.502 17.588 19.000 -1.517 0.000 0.824 411 A HN 0.218 nan 8.150 nan 0.000 0.444 412 I N 0.165 120.489 120.570 -0.410 0.000 2.315 412 I HA -0.263 3.907 4.170 0.000 0.000 0.248 412 I C 2.232 178.201 176.117 -0.246 0.000 1.117 412 I CA 1.431 62.604 61.300 -0.211 0.000 1.404 412 I CB -0.407 37.483 38.000 -0.184 0.000 1.071 412 I HN 0.444 nan 8.210 nan 0.000 0.419 413 N N -0.428 118.015 118.700 -0.429 0.000 2.173 413 N HA -0.108 4.632 4.740 0.000 0.000 0.184 413 N C 0.949 176.060 175.510 -0.665 0.000 1.025 413 N CA 1.035 53.696 53.050 -0.648 0.000 0.852 413 N CB 0.111 37.968 38.487 -1.050 0.000 0.998 413 N HN 0.246 nan 8.380 nan 0.000 0.427 414 Y N -0.758 119.479 120.300 -0.105 0.000 2.481 414 Y HA 0.374 4.924 4.550 0.000 0.000 0.247 414 Y C 1.461 177.329 175.900 -0.052 0.000 1.151 414 Y CA -0.380 57.678 58.100 -0.069 0.000 1.238 414 Y CB 0.386 38.801 38.460 -0.075 0.000 1.179 414 Y HN 0.033 nan 8.280 nan 0.000 0.524 415 G N 1.109 109.891 108.800 -0.030 0.000 2.166 415 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 415 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 415 G C 0.323 175.242 174.900 0.033 0.000 0.986 415 G CA 0.705 45.827 45.100 0.037 0.000 0.683 415 G HN 0.459 nan 8.290 nan 0.000 0.527 416 T N -1.045 113.464 114.554 -0.074 0.000 2.743 416 T HA 0.685 5.035 4.350 0.000 0.000 0.293 416 T C -0.237 174.363 174.700 -0.168 0.000 0.945 416 T CA -0.672 61.427 62.100 -0.002 0.000 1.030 416 T CB 1.303 70.190 68.868 0.033 0.000 0.912 416 T HN 0.256 nan 8.240 nan 0.000 0.483 417 F N 1.868 121.792 119.950 -0.043 0.000 2.522 417 F HA 0.753 5.280 4.527 0.000 0.000 0.324 417 F C 0.957 176.753 175.800 -0.006 0.000 1.077 417 F CA -0.621 57.350 58.000 -0.049 0.000 0.944 417 F CB 2.547 41.498 39.000 -0.083 0.000 1.175 417 F HN 0.946 nan 8.300 nan 0.000 0.468 418 T N -1.103 113.576 114.554 0.207 0.000 2.816 418 T HA 0.336 4.686 4.350 0.000 0.000 0.299 418 T C 0.342 175.147 174.700 0.175 0.000 1.230 418 T CA -0.617 61.569 62.100 0.144 0.000 1.007 418 T CB 1.062 69.981 68.868 0.085 0.000 1.289 418 T HN 0.460 nan 8.240 nan 0.000 0.508 419 I N 0.998 121.662 120.570 0.157 0.000 2.399 419 I HA -0.039 4.131 4.170 0.000 0.000 0.254 419 I C 1.926 178.162 176.117 0.198 0.000 1.146 419 I CA 1.587 63.016 61.300 0.216 0.000 1.412 419 I CB -0.417 37.700 38.000 0.195 0.000 1.076 419 I HN 0.553 nan 8.210 nan 0.000 0.432 420 K N 0.081 120.553 120.400 0.119 0.000 2.283 420 K HA 0.042 4.362 4.320 0.000 0.000 0.202 420 K C 2.167 178.863 176.600 0.160 0.000 1.048 420 K CA 1.062 57.399 56.287 0.083 0.000 0.948 420 K CB -0.475 32.059 32.500 0.057 0.000 0.742 420 K HN 0.342 nan 8.250 nan 0.000 0.458 421 S N 1.585 117.394 115.700 0.182 0.000 2.383 421 S HA -0.102 4.369 4.470 0.000 0.000 0.227 421 S C 1.327 176.132 174.600 0.343 0.000 1.026 421 S CA 1.121 59.440 58.200 0.199 0.000 0.981 421 S CB -0.104 63.187 63.200 0.152 0.000 0.818 421 S HN 0.270 nan 8.310 nan 0.000 0.472 422 D N 1.268 121.895 120.400 0.377 0.000 2.144 422 D HA -0.039 4.601 4.640 0.000 0.000 0.199 422 D C 1.995 178.634 176.300 0.564 0.000 0.984 422 D CA 0.615 54.914 54.000 0.500 0.000 0.834 422 D CB -0.410 40.725 40.800 0.559 0.000 0.955 422 D HN 0.172 nan 8.370 nan 0.000 0.465 423 V N 0.932 120.999 119.914 0.255 0.000 2.392 423 V HA -0.208 3.912 4.120 0.000 0.000 0.249 423 V C 2.159 178.401 176.094 0.247 0.000 1.059 423 V CA 1.265 63.512 62.300 -0.088 0.000 1.051 423 V CB -0.429 31.197 31.823 -0.329 0.000 0.658 423 V HN 0.403 nan 8.190 nan 0.000 0.455 424 W N 1.097 122.507 121.300 0.184 0.000 2.355 424 W HA -0.187 4.473 4.660 0.000 0.000 0.309 424 W C 2.523 179.288 176.519 0.409 0.000 1.206 424 W CA 2.024 59.554 57.345 0.308 0.000 1.284 424 W CB -0.561 29.066 29.460 0.278 0.000 1.145 424 W HN 0.334 nan 8.180 nan 0.000 0.502 425 S N 0.857 117.000 115.700 0.738 0.000 2.383 425 S HA -0.247 4.223 4.470 0.000 0.000 0.229 425 S C 1.564 176.477 174.600 0.522 0.000 1.030 425 S CA 1.660 60.253 58.200 0.655 0.000 1.002 425 S CB -1.082 62.465 63.200 0.580 0.000 0.829 425 S HN 0.317 nan 8.310 nan 0.000 0.467 426 F N 2.621 122.778 119.950 0.345 0.000 2.161 426 F HA -0.035 4.492 4.527 0.000 0.000 0.300 426 F C 2.247 178.117 175.800 0.116 0.000 1.089 426 F CA 1.117 59.271 58.000 0.257 0.000 1.282 426 F CB -0.967 38.247 39.000 0.356 0.000 1.010 426 F HN 0.212 nan 8.300 nan 0.000 0.485 427 G N 1.011 109.842 108.800 0.051 0.000 2.446 427 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 427 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 427 G C 1.661 176.575 174.900 0.025 0.000 1.168 427 G CA 1.088 46.002 45.100 -0.309 0.000 0.771 427 G HN 0.333 nan 8.290 nan 0.000 0.551 428 I N 0.766 121.511 120.570 0.292 0.000 2.226 428 I HA -0.081 4.089 4.170 0.000 0.000 0.245 428 I C 2.697 178.847 176.117 0.055 0.000 1.100 428 I CA 0.709 62.094 61.300 0.142 0.000 1.374 428 I CB -1.178 36.828 38.000 0.010 0.000 1.057 428 I HN 0.171 nan 8.210 nan 0.000 0.413 429 L N 0.355 121.637 121.223 0.099 0.000 2.042 429 L HA -0.220 4.120 4.340 0.000 0.000 0.210 429 L C 2.610 179.405 176.870 -0.126 0.000 1.076 429 L CA 1.247 56.119 54.840 0.053 0.000 0.749 429 L CB -0.133 41.936 42.059 0.018 0.000 0.893 429 L HN 0.167 nan 8.230 nan 0.000 0.432 430 L N -0.534 120.508 121.223 -0.303 0.000 2.042 430 L HA -0.251 4.089 4.340 0.000 0.000 0.210 430 L C 2.727 179.522 176.870 -0.126 0.000 1.076 430 L CA 2.011 56.674 54.840 -0.295 0.000 0.749 430 L CB -1.151 40.686 42.059 -0.371 0.000 0.893 430 L HN 0.511 nan 8.230 nan 0.000 0.432 431 T N -3.384 111.134 114.554 -0.060 0.000 2.867 431 T HA -0.181 4.169 4.350 0.000 0.000 0.268 431 T C 1.562 176.241 174.700 -0.035 0.000 1.057 431 T CA 1.192 63.275 62.100 -0.028 0.000 1.136 431 T CB -0.239 68.610 68.868 -0.030 0.000 0.874 431 T HN 0.397 nan 8.240 nan 0.000 0.466 432 E N 0.800 120.993 120.200 -0.012 0.000 2.106 432 E HA -0.003 4.347 4.350 0.000 0.000 0.192 432 E C 2.193 178.780 176.600 -0.022 0.000 0.984 432 E CA 1.201 57.620 56.400 0.032 0.000 0.806 432 E CB -0.287 29.489 29.700 0.127 0.000 0.750 432 E HN 0.568 nan 8.360 nan 0.000 0.458 433 I N 1.023 121.555 120.570 -0.064 0.000 2.142 433 I HA -0.223 3.947 4.170 0.000 0.000 0.240 433 I C 2.593 178.592 176.117 -0.197 0.000 1.078 433 I CA 1.089 62.319 61.300 -0.116 0.000 1.343 433 I CB -0.424 37.510 38.000 -0.109 0.000 1.046 433 I HN 0.080 nan 8.210 nan 0.000 0.405 434 V N -1.635 118.199 119.914 -0.134 0.000 2.970 434 V HA -0.107 4.013 4.120 0.000 0.000 0.260 434 V C 1.933 177.974 176.094 -0.088 0.000 1.100 434 V CA 1.788 64.015 62.300 -0.122 0.000 1.122 434 V CB -1.483 30.309 31.823 -0.052 0.000 0.721 434 V HN 0.600 nan 8.190 nan 0.000 0.483 435 T N -3.668 110.851 114.554 -0.058 0.000 3.145 435 T HA 0.195 4.545 4.350 0.000 0.000 0.255 435 T C 0.662 175.425 174.700 0.105 0.000 1.039 435 T CA 0.204 62.323 62.100 0.031 0.000 0.928 435 T CB -0.751 68.127 68.868 0.017 0.000 1.029 435 T HN 0.637 nan 8.240 nan 0.000 0.554 436 H N 0.996 120.065 119.070 -0.002 0.000 2.770 436 H HA -0.185 4.372 4.556 0.000 0.000 0.309 436 H C 1.433 176.766 175.328 0.009 0.000 1.206 436 H CA 1.067 57.111 56.048 -0.007 0.000 1.147 436 H CB -1.743 28.002 29.762 -0.028 0.000 1.422 436 H HN 0.950 nan 8.280 nan 0.000 0.420 437 G N -0.022 108.821 108.800 0.073 0.000 2.141 437 G HA2 -0.314 3.646 3.960 0.000 0.000 0.231 437 G HA3 -0.314 3.646 3.960 0.000 0.000 0.231 437 G C 0.341 175.301 174.900 0.100 0.000 0.984 437 G CA 0.365 45.520 45.100 0.092 0.000 0.660 437 G HN 0.656 nan 8.290 nan 0.000 0.525 438 R N 0.031 120.578 120.500 0.079 0.000 2.641 438 R HA 0.507 4.847 4.340 0.000 0.000 0.269 438 R C 0.851 177.198 176.300 0.079 0.000 1.074 438 R CA -0.582 55.559 56.100 0.067 0.000 1.133 438 R CB 0.166 30.487 30.300 0.036 0.000 1.029 438 R HN 0.263 nan 8.270 nan 0.000 0.488 439 I N 6.457 127.078 120.570 0.086 0.000 2.533 439 I HA 0.076 4.247 4.170 0.000 0.000 0.284 439 I C -1.436 174.659 176.117 -0.037 0.000 1.109 439 I CA -1.580 59.777 61.300 0.095 0.000 1.412 439 I CB 0.851 38.926 38.000 0.125 0.000 1.396 439 I HN 0.541 nan 8.210 nan 0.000 0.543 440 P HA -0.117 nan 4.420 nan 0.000 0.270 440 P C -0.762 176.427 177.300 -0.185 0.000 1.227 440 P CA 0.070 62.957 63.100 -0.354 0.000 0.788 440 P CB 0.189 31.481 31.700 -0.680 0.000 0.926 441 Y N -3.639 116.558 120.300 -0.172 0.000 3.001 441 Y HA -0.157 4.393 4.550 0.000 0.000 0.199 441 Y C -1.714 174.137 175.900 -0.082 0.000 1.320 441 Y CA -0.127 57.895 58.100 -0.131 0.000 0.974 441 Y CB -3.072 35.301 38.460 -0.145 0.000 1.291 441 Y HN 0.395 nan 8.280 nan 0.000 0.465 442 P HA 0.125 nan 4.420 nan 0.000 0.261 442 P C 1.094 178.412 177.300 0.030 0.000 1.173 442 P CA 2.125 65.236 63.100 0.019 0.000 0.760 442 P CB 0.571 32.266 31.700 -0.008 0.000 0.783 443 G N 2.032 110.849 108.800 0.029 0.000 2.168 443 G HA2 -0.293 3.668 3.960 0.000 0.000 0.257 443 G HA3 -0.293 3.668 3.960 0.000 0.000 0.257 443 G C -0.015 174.900 174.900 0.025 0.000 0.997 443 G CA 0.018 45.132 45.100 0.023 0.000 0.708 443 G HN 0.474 nan 8.290 nan 0.000 0.520 444 M N 1.148 120.770 119.600 0.036 0.000 2.383 444 M HA 0.475 4.955 4.480 0.000 0.000 0.325 444 M C 0.779 177.085 176.300 0.010 0.000 1.092 444 M CA -0.354 54.958 55.300 0.019 0.000 0.961 444 M CB 2.110 34.721 32.600 0.018 0.000 1.672 444 M HN 0.320 nan 8.290 nan 0.000 0.438 445 T N -1.694 112.857 114.554 -0.005 0.000 2.816 445 T HA 0.296 4.646 4.350 0.000 0.000 0.282 445 T C 0.873 175.553 174.700 -0.033 0.000 0.993 445 T CA -0.766 61.332 62.100 -0.004 0.000 0.994 445 T CB 0.714 69.581 68.868 -0.003 0.000 1.025 445 T HN 0.580 nan 8.240 nan 0.000 0.529 446 N N 1.597 120.284 118.700 -0.022 0.000 2.120 446 N HA -0.013 4.727 4.740 0.000 0.000 0.188 446 N C -0.993 174.474 175.510 -0.072 0.000 1.024 446 N CA 1.073 54.094 53.050 -0.047 0.000 0.852 446 N CB -1.732 36.752 38.487 -0.004 0.000 1.003 446 N HN 0.556 nan 8.380 nan 0.000 0.424 447 P HA -0.095 nan 4.420 nan 0.000 0.215 447 P C 1.187 178.446 177.300 -0.068 0.000 1.153 447 P CA 1.268 64.337 63.100 -0.051 0.000 0.853 447 P CB 0.027 31.708 31.700 -0.032 0.000 0.788 448 E N -0.649 119.512 120.200 -0.064 0.000 2.072 448 E HA -0.111 4.239 4.350 0.000 0.000 0.191 448 E C 2.009 178.538 176.600 -0.118 0.000 0.985 448 E CA 0.980 57.341 56.400 -0.064 0.000 0.801 448 E CB -0.600 29.075 29.700 -0.040 0.000 0.750 448 E HN 0.019 nan 8.360 nan 0.000 0.452 449 V N 1.657 121.450 119.914 -0.201 0.000 2.255 449 V HA -0.287 3.833 4.120 0.000 0.000 0.247 449 V C 2.287 178.201 176.094 -0.300 0.000 1.051 449 V CA 1.656 63.712 62.300 -0.405 0.000 1.018 449 V CB -0.406 31.045 31.823 -0.620 0.000 0.641 449 V HN 0.278 nan 8.190 nan 0.000 0.445 450 I N -0.056 120.389 120.570 -0.208 0.000 2.163 450 I HA -0.327 3.843 4.170 0.000 0.000 0.243 450 I C 3.063 179.110 176.117 -0.117 0.000 1.085 450 I CA 2.056 63.263 61.300 -0.155 0.000 1.347 450 I CB -0.849 37.076 38.000 -0.124 0.000 1.044 450 I HN 0.486 nan 8.210 nan 0.000 0.408 451 Q N 0.893 120.635 119.800 -0.097 0.000 2.084 451 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 451 Q C 1.826 177.782 176.000 -0.074 0.000 0.978 451 Q CA 2.308 58.065 55.803 -0.076 0.000 0.844 451 Q CB -1.317 27.388 28.738 -0.056 0.000 0.898 451 Q HN 0.600 nan 8.270 nan 0.000 0.426 452 N N -0.020 118.649 118.700 -0.053 0.000 2.188 452 N HA 0.012 4.752 4.740 0.000 0.000 0.184 452 N C 1.725 177.231 175.510 -0.008 0.000 1.018 452 N CA 1.280 54.337 53.050 0.011 0.000 0.858 452 N CB -0.096 38.457 38.487 0.111 0.000 0.989 452 N HN 0.493 nan 8.380 nan 0.000 0.426 453 L N 0.890 122.095 121.223 -0.030 0.000 2.046 453 L HA -0.155 4.185 4.340 0.000 0.000 0.208 453 L C 1.861 178.726 176.870 -0.008 0.000 1.077 453 L CA 1.277 56.127 54.840 0.017 0.000 0.747 453 L CB -0.391 41.673 42.059 0.010 0.000 0.896 453 L HN 0.274 nan 8.230 nan 0.000 0.432 454 E N -0.158 120.008 120.200 -0.056 0.000 2.265 454 E HA -0.198 4.152 4.350 0.000 0.000 0.196 454 E C 2.122 178.666 176.600 -0.093 0.000 0.996 454 E CA 0.678 57.039 56.400 -0.065 0.000 0.832 454 E CB -0.033 29.623 29.700 -0.074 0.000 0.756 454 E HN 0.438 nan 8.360 nan 0.000 0.491 455 R N -0.699 119.704 120.500 -0.162 0.000 2.275 455 R HA 0.026 4.366 4.340 0.000 0.000 0.199 455 R C 1.298 177.438 176.300 -0.266 0.000 0.989 455 R CA 0.613 56.544 56.100 -0.281 0.000 1.016 455 R CB 0.458 30.435 30.300 -0.540 0.000 0.918 455 R HN 0.286 nan 8.270 nan 0.000 0.473 456 G N -0.586 108.140 108.800 -0.123 0.000 2.195 456 G HA2 -0.246 3.714 3.960 0.000 0.000 0.224 456 G HA3 -0.246 3.714 3.960 0.000 0.000 0.224 456 G C -0.148 174.831 174.900 0.131 0.000 0.990 456 G CA -0.453 44.647 45.100 0.000 0.000 0.639 456 G HN 0.115 nan 8.290 nan 0.000 0.514 457 Y N 1.049 121.378 120.300 0.048 0.000 2.330 457 Y HA 0.777 5.327 4.550 0.000 0.000 0.341 457 Y C 1.284 177.218 175.900 0.057 0.000 1.278 457 Y CA -0.795 57.337 58.100 0.054 0.000 1.453 457 Y CB 0.457 38.940 38.460 0.038 0.000 1.342 457 Y HN 0.114 nan 8.280 nan 0.000 0.590 458 R N 0.418 121.060 120.500 0.236 0.000 2.869 458 R HA 0.328 4.668 4.340 0.000 0.000 0.263 458 R C -0.593 175.745 176.300 0.064 0.000 1.066 458 R CA -1.478 54.667 56.100 0.076 0.000 0.960 458 R CB 1.520 31.875 30.300 0.092 0.000 1.221 458 R HN 0.790 nan 8.270 nan 0.000 0.474 459 M N 1.433 120.941 119.600 -0.154 0.000 2.245 459 M HA -0.021 4.459 4.480 0.000 0.000 0.335 459 M C -0.230 176.105 176.300 0.058 0.000 1.155 459 M CA 0.287 55.499 55.300 -0.147 0.000 1.055 459 M CB 0.501 32.706 32.600 -0.659 0.000 1.670 459 M HN 0.189 nan 8.290 nan 0.000 0.447 460 V N 6.359 126.274 119.914 0.003 0.000 2.872 460 V HA 0.022 4.142 4.120 0.000 0.000 0.307 460 V C 0.599 176.622 176.094 -0.119 0.000 1.072 460 V CA 0.021 62.295 62.300 -0.043 0.000 1.148 460 V CB 0.498 32.275 31.823 -0.077 0.000 0.954 460 V HN 0.814 nan 8.190 nan 0.000 0.490 461 R N 4.400 124.674 120.500 -0.377 0.000 2.488 461 R HA 0.073 4.413 4.340 0.000 0.000 0.317 461 R C -2.265 173.868 176.300 -0.278 0.000 0.941 461 R CA -0.913 54.794 56.100 -0.655 0.000 1.076 461 R CB -0.281 29.568 30.300 -0.752 0.000 0.917 461 R HN 0.519 nan 8.270 nan 0.000 0.407 462 P HA -0.026 nan 4.420 nan 0.000 0.269 462 P C -0.780 176.465 177.300 -0.092 0.000 1.215 462 P CA -0.097 62.949 63.100 -0.090 0.000 0.780 462 P CB 0.533 32.210 31.700 -0.039 0.000 0.898 463 D N 2.143 122.505 120.400 -0.064 0.000 2.443 463 D HA -0.038 4.602 4.640 0.000 0.000 0.239 463 D C 0.560 176.839 176.300 -0.036 0.000 1.136 463 D CA 0.561 54.529 54.000 -0.053 0.000 0.879 463 D CB -0.227 40.552 40.800 -0.034 0.000 1.195 463 D HN 0.362 nan 8.370 nan 0.000 0.443 464 N N 0.099 118.776 118.700 -0.038 0.000 2.714 464 N HA -0.209 4.531 4.740 0.000 0.000 0.253 464 N C -0.754 174.743 175.510 -0.021 0.000 1.024 464 N CA 0.410 53.446 53.050 -0.023 0.000 0.726 464 N CB -1.345 37.141 38.487 -0.001 0.000 0.908 464 N HN 0.404 nan 8.380 nan 0.000 0.542 465 C N 0.984 120.260 119.300 -0.039 0.000 2.340 465 C HA 0.495 4.955 4.460 0.000 0.000 0.323 465 C C -2.053 172.920 174.990 -0.028 0.000 1.260 465 C CA -1.703 57.299 59.018 -0.026 0.000 1.464 465 C CB 0.473 28.200 27.740 -0.021 0.000 2.156 465 C HN 0.231 nan 8.230 nan 0.000 0.476 466 P HA 0.086 nan 4.420 nan 0.000 0.264 466 P C 0.571 177.857 177.300 -0.022 0.000 1.183 466 P CA 0.575 63.643 63.100 -0.052 0.000 0.763 466 P CB 0.613 32.257 31.700 -0.093 0.000 0.807 467 E N 2.634 122.819 120.200 -0.025 0.000 2.110 467 E HA -0.223 4.127 4.350 0.000 0.000 0.193 467 E C 1.266 177.888 176.600 0.036 0.000 0.988 467 E CA 1.678 58.100 56.400 0.036 0.000 0.804 467 E CB -0.269 29.440 29.700 0.014 0.000 0.745 467 E HN 0.506 nan 8.360 nan 0.000 0.458 468 E N -0.351 119.799 120.200 -0.083 0.000 2.085 468 E HA -0.203 4.147 4.350 0.000 0.000 0.194 468 E C 2.025 178.640 176.600 0.025 0.000 0.994 468 E CA 1.187 57.509 56.400 -0.130 0.000 0.801 468 E CB -0.232 29.130 29.700 -0.563 0.000 0.743 468 E HN 0.205 nan 8.360 nan 0.000 0.453 469 L N 0.276 121.498 121.223 -0.002 0.000 2.027 469 L HA -0.185 4.156 4.340 0.000 0.000 0.206 469 L C 2.259 179.172 176.870 0.072 0.000 1.074 469 L CA 1.636 56.551 54.840 0.125 0.000 0.745 469 L CB -0.649 41.454 42.059 0.074 0.000 0.898 469 L HN 0.130 nan 8.230 nan 0.000 0.433 470 Y N 0.011 120.285 120.300 -0.043 0.000 2.165 470 Y HA -0.285 4.265 4.550 0.000 0.000 0.286 470 Y C 2.494 178.348 175.900 -0.077 0.000 1.155 470 Y CA 1.949 60.014 58.100 -0.059 0.000 1.164 470 Y CB -0.238 38.208 38.460 -0.025 0.000 0.978 470 Y HN 0.334 nan 8.280 nan 0.000 0.513 471 Q N -0.532 119.218 119.800 -0.083 0.000 2.167 471 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 471 Q C 2.339 178.237 176.000 -0.170 0.000 0.970 471 Q CA 1.114 56.826 55.803 -0.152 0.000 0.855 471 Q CB -0.670 28.065 28.738 -0.004 0.000 0.911 471 Q HN 0.519 nan 8.270 nan 0.000 0.438 472 L N 0.063 121.236 121.223 -0.083 0.000 2.093 472 L HA -0.079 4.262 4.340 0.000 0.000 0.208 472 L C 2.082 178.763 176.870 -0.315 0.000 1.085 472 L CA 1.426 56.215 54.840 -0.086 0.000 0.755 472 L CB -0.390 41.698 42.059 0.047 0.000 0.904 472 L HN 0.142 nan 8.230 nan 0.000 0.435 473 M N -1.108 118.188 119.600 -0.506 0.000 2.108 473 M HA -0.222 4.258 4.480 0.000 0.000 0.261 473 M C 2.305 177.757 176.300 -1.414 0.000 1.066 473 M CA 1.721 56.388 55.300 -1.056 0.000 1.107 473 M CB -0.427 31.496 32.600 -1.127 0.000 1.356 473 M HN 0.145 nan 8.290 nan 0.000 0.406 474 R N 0.393 120.351 120.500 -0.903 0.000 2.127 474 R HA -0.111 4.229 4.340 0.000 0.000 0.238 474 R C 2.125 178.214 176.300 -0.351 0.000 1.134 474 R CA 1.205 57.000 56.100 -0.508 0.000 0.975 474 R CB -0.680 29.411 30.300 -0.347 0.000 0.865 474 R HN 0.425 nan 8.270 nan 0.000 0.447 475 L N -0.132 120.895 121.223 -0.326 0.000 2.083 475 L HA -0.220 4.121 4.340 0.000 0.000 0.209 475 L C 2.472 179.204 176.870 -0.230 0.000 1.083 475 L CA 1.001 55.720 54.840 -0.201 0.000 0.752 475 L CB -0.523 41.456 42.059 -0.133 0.000 0.899 475 L HN 0.308 nan 8.230 nan 0.000 0.433 476 C N -1.177 117.875 119.300 -0.413 0.000 2.437 476 C HA -0.126 4.335 4.460 0.000 0.000 0.283 476 C C 1.699 176.499 174.990 -0.317 0.000 1.424 476 C CA -0.029 58.755 59.018 -0.390 0.000 1.782 476 C CB -1.037 26.373 27.740 -0.550 0.000 1.833 476 C HN 0.646 nan 8.230 nan 0.000 0.532 477 W N 1.343 122.416 121.300 -0.378 0.000 3.067 477 W HA 0.322 4.982 4.660 0.000 0.000 0.417 477 W C 0.560 177.034 176.519 -0.075 0.000 1.029 477 W CA -1.197 55.761 57.345 -0.646 0.000 1.992 477 W CB -0.865 28.038 29.460 -0.928 0.000 1.122 477 W HN 0.332 nan 8.180 nan 0.000 0.681 478 K N 0.872 121.389 120.400 0.195 0.000 2.380 478 K HA -0.039 4.281 4.320 0.000 0.000 0.267 478 K C 1.310 178.087 176.600 0.295 0.000 0.990 478 K CA 0.075 56.476 56.287 0.191 0.000 0.946 478 K CB 1.263 33.816 32.500 0.090 0.000 0.937 478 K HN -0.200 nan 8.250 nan 0.000 0.491 479 E N 2.533 122.862 120.200 0.215 0.000 2.033 479 E HA -0.191 4.159 4.350 0.000 0.000 0.199 479 E C -0.166 176.513 176.600 0.131 0.000 1.011 479 E CA 1.662 58.169 56.400 0.178 0.000 0.815 479 E CB 0.211 29.977 29.700 0.109 0.000 0.755 479 E HN 0.312 nan 8.360 nan 0.000 0.451 480 R N 0.307 120.863 120.500 0.094 0.000 2.347 480 R HA 0.099 4.439 4.340 0.000 0.000 0.304 480 R C -1.834 174.510 176.300 0.073 0.000 1.072 480 R CA -1.268 54.870 56.100 0.063 0.000 0.980 480 R CB 0.569 30.890 30.300 0.036 0.000 0.986 480 R HN 0.170 nan 8.270 nan 0.000 0.448 481 P HA -0.268 nan 4.420 nan 0.000 0.216 481 P C 1.001 178.324 177.300 0.039 0.000 1.153 481 P CA 1.307 64.445 63.100 0.064 0.000 0.858 481 P CB 0.159 31.881 31.700 0.037 0.000 0.789 482 E N -0.504 119.708 120.200 0.019 0.000 2.265 482 E HA -0.212 4.138 4.350 0.000 0.000 0.196 482 E C 0.853 177.444 176.600 -0.014 0.000 0.996 482 E CA 1.290 57.689 56.400 -0.001 0.000 0.832 482 E CB -0.976 28.721 29.700 -0.005 0.000 0.756 482 E HN 0.285 nan 8.360 nan 0.000 0.491 483 D N 1.037 121.436 120.400 -0.001 0.000 2.323 483 D HA 0.025 4.665 4.640 0.000 0.000 0.209 483 D C 0.409 176.685 176.300 -0.040 0.000 0.973 483 D CA 0.262 54.251 54.000 -0.018 0.000 0.874 483 D CB 0.059 40.861 40.800 0.004 0.000 0.930 483 D HN 0.183 nan 8.370 nan 0.000 0.521 484 R N 1.689 122.176 120.500 -0.020 0.000 2.594 484 R HA 0.198 4.538 4.340 0.000 0.000 0.272 484 R C -2.006 174.225 176.300 -0.116 0.000 1.074 484 R CA -1.043 55.026 56.100 -0.051 0.000 1.105 484 R CB 0.159 30.460 30.300 0.002 0.000 1.008 484 R HN 0.071 nan 8.270 nan 0.000 0.472 485 P HA 0.012 nan 4.420 nan 0.000 0.275 485 P C -0.453 176.738 177.300 -0.182 0.000 1.266 485 P CA -0.373 62.604 63.100 -0.206 0.000 0.793 485 P CB 0.554 32.125 31.700 -0.216 0.000 1.074 486 T N -2.997 111.488 114.554 -0.115 0.000 2.874 486 T HA 0.257 4.607 4.350 0.000 0.000 0.281 486 T C 1.026 175.663 174.700 -0.105 0.000 0.994 486 T CA -0.260 61.785 62.100 -0.091 0.000 1.015 486 T CB -0.043 68.830 68.868 0.008 0.000 1.028 486 T HN 0.104 nan 8.240 nan 0.000 0.523 487 F N 0.299 120.222 119.950 -0.045 0.000 2.234 487 F HA 0.084 4.611 4.527 0.000 0.000 0.299 487 F C 2.267 178.000 175.800 -0.112 0.000 1.087 487 F CA 1.102 59.019 58.000 -0.139 0.000 1.340 487 F CB -0.586 38.313 39.000 -0.169 0.000 1.031 487 F HN 0.722 nan 8.300 nan 0.000 0.500 488 D N -1.143 119.333 120.400 0.127 0.000 2.117 488 D HA -0.267 4.373 4.640 0.000 0.000 0.197 488 D C 2.172 178.493 176.300 0.036 0.000 0.987 488 D CA 1.140 55.180 54.000 0.068 0.000 0.829 488 D CB -0.301 40.540 40.800 0.070 0.000 0.961 488 D HN 0.321 nan 8.370 nan 0.000 0.460 489 Y N 0.852 121.121 120.300 -0.052 0.000 2.114 489 Y HA -0.145 4.405 4.550 0.000 0.000 0.284 489 Y C 1.997 177.834 175.900 -0.105 0.000 1.143 489 Y CA 1.566 59.620 58.100 -0.078 0.000 1.135 489 Y CB -0.463 37.943 38.460 -0.090 0.000 0.980 489 Y HN 0.003 nan 8.280 nan 0.000 0.499 490 L N 0.184 121.346 121.223 -0.102 0.000 2.043 490 L HA -0.290 4.051 4.340 0.000 0.000 0.212 490 L C 2.821 179.559 176.870 -0.220 0.000 1.075 490 L CA 1.953 56.683 54.840 -0.184 0.000 0.752 490 L CB -0.678 41.300 42.059 -0.136 0.000 0.891 490 L HN 0.224 nan 8.230 nan 0.000 0.432 491 R N 0.396 120.807 120.500 -0.148 0.000 2.080 491 R HA -0.213 4.127 4.340 0.000 0.000 0.236 491 R C 2.623 178.826 176.300 -0.161 0.000 1.137 491 R CA 2.189 58.220 56.100 -0.116 0.000 0.943 491 R CB -0.333 29.928 30.300 -0.066 0.000 0.846 491 R HN 0.494 nan 8.270 nan 0.000 0.431 492 S N -0.067 115.510 115.700 -0.205 0.000 2.359 492 S HA -0.130 4.341 4.470 0.000 0.000 0.224 492 S C 2.127 176.533 174.600 -0.324 0.000 1.035 492 S CA 1.670 59.739 58.200 -0.219 0.000 1.018 492 S CB -0.794 62.281 63.200 -0.209 0.000 0.876 492 S HN 0.203 nan 8.310 nan 0.000 0.448 493 V N 2.326 121.913 119.914 -0.545 0.000 2.295 493 V HA -0.111 4.010 4.120 0.000 0.000 0.246 493 V C 2.645 178.266 176.094 -0.788 0.000 1.049 493 V CA 1.886 63.747 62.300 -0.732 0.000 1.024 493 V CB -0.916 30.359 31.823 -0.915 0.000 0.648 493 V HN 0.464 nan 8.190 nan 0.000 0.447 494 L N -0.371 120.550 121.223 -0.505 0.000 2.079 494 L HA -0.211 4.130 4.340 0.000 0.000 0.210 494 L C 2.620 179.477 176.870 -0.021 0.000 1.081 494 L CA 1.680 56.379 54.840 -0.234 0.000 0.752 494 L CB -0.609 41.426 42.059 -0.039 0.000 0.896 494 L HN 0.419 nan 8.230 nan 0.000 0.433 495 E N -0.166 120.014 120.200 -0.034 0.000 2.110 495 E HA -0.215 4.136 4.350 0.000 0.000 0.193 495 E C 1.686 178.363 176.600 0.129 0.000 0.988 495 E CA 1.139 57.603 56.400 0.106 0.000 0.804 495 E CB -0.000 29.732 29.700 0.054 0.000 0.745 495 E HN 0.474 nan 8.360 nan 0.000 0.458 496 D N 0.104 120.513 120.400 0.016 0.000 2.097 496 D HA -0.124 4.516 4.640 0.000 0.000 0.197 496 D C 1.731 178.173 176.300 0.238 0.000 0.984 496 D CA 0.766 54.808 54.000 0.070 0.000 0.826 496 D CB -0.192 40.614 40.800 0.010 0.000 0.973 496 D HN 0.086 nan 8.370 nan 0.000 0.460 497 F N 0.486 120.463 119.950 0.044 0.000 2.126 497 F HA -0.139 4.388 4.527 0.000 0.000 0.299 497 F C 2.246 178.110 175.800 0.105 0.000 1.096 497 F CA 0.221 58.255 58.000 0.056 0.000 1.255 497 F CB -1.349 37.685 39.000 0.057 0.000 0.997 497 F HN -0.045 nan 8.300 nan 0.000 0.479 498 F N 1.755 121.823 119.950 0.197 0.000 2.075 498 F HA -0.210 4.317 4.527 0.000 0.000 0.297 498 F C 2.693 178.538 175.800 0.075 0.000 1.113 498 F CA 2.276 60.341 58.000 0.108 0.000 1.218 498 F CB -1.156 37.889 39.000 0.075 0.000 0.984 498 F HN 0.035 nan 8.300 nan 0.000 0.472 499 T N -1.044 113.394 114.554 -0.193 0.000 2.881 499 T HA -0.091 4.259 4.350 0.000 0.000 0.270 499 T C 2.087 176.677 174.700 -0.184 0.000 1.068 499 T CA 1.095 63.005 62.100 -0.317 0.000 1.131 499 T CB -1.123 67.671 68.868 -0.123 0.000 0.871 499 T HN 0.330 nan 8.240 nan 0.000 0.479 500 A N 2.197 124.982 122.820 -0.058 0.000 1.841 500 A HA 0.153 4.474 4.320 0.000 0.000 0.214 500 A C 1.998 179.546 177.584 -0.061 0.000 1.195 500 A CA 1.455 53.472 52.037 -0.034 0.000 0.611 500 A CB -1.415 17.597 19.000 0.019 0.000 0.835 500 A HN 0.759 nan 8.150 nan 0.000 0.443 501 T N 0.000 114.528 114.554 -0.043 0.000 3.816 501 T HA 0.000 4.350 4.350 0.000 0.000 0.228 501 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 501 T CB 0.000 68.886 68.868 0.029 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658