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 3bym_1_A DATA FIRST_RESID 230 DATA SEQUENCE QKPWWEDEWE VPRETLKLVE RLGAGQFGEV WMGYYNGHTK VAVKSLKQGS DATA SEQUENCE MSPDAFLAEA NLMKQLQHQR LVRLYAVVTQ EPIYIITEYM ENGSLVDFLK DATA SEQUENCE TPSGIKLTIN KLLDMAAQIA EGMAFIEERN YIHRDLRAAN ILVSDTLSCK DATA SEQUENCE IADFGLARLI EDNEXTAREG AKFPIKWTAP EAINYGTFTI KSDVWSFGIL DATA SEQUENCE LTEIVTHGRI PYPGMTNPEV IQNLERGYRM VRPDNCPEEL YQLMRLCWKE DATA SEQUENCE RPEDRPTFDY LRSVLEDFFT AT 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 230 Q HA 0.000 nan 4.340 nan 0.000 0.214 230 Q C 0.000 175.963 176.000 -0.061 0.000 1.003 230 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 230 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 231 K N 3.064 123.429 120.400 -0.058 0.000 2.489 231 K HA 0.124 4.444 4.320 0.000 0.000 0.278 231 K C -2.062 174.390 176.600 -0.247 0.000 1.000 231 K CA -0.756 55.449 56.287 -0.137 0.000 1.012 231 K CB 0.044 32.488 32.500 -0.093 0.000 0.903 231 K HN 0.271 nan 8.250 nan 0.000 0.485 232 P HA -0.129 nan 4.420 nan 0.000 0.270 232 P C 0.780 177.617 177.300 -0.772 0.000 1.223 232 P CA -0.179 62.413 63.100 -0.847 0.000 0.785 232 P CB 0.293 30.948 31.700 -1.741 0.000 0.923 233 W N 2.200 123.222 121.300 -0.464 0.000 2.350 233 W HA -0.162 4.498 4.660 0.000 0.000 0.289 233 W C 1.276 177.760 176.519 -0.058 0.000 1.215 233 W CA 0.874 58.128 57.345 -0.151 0.000 1.236 233 W CB -1.747 27.723 29.460 0.015 0.000 1.130 233 W HN 0.471 nan 8.180 nan 0.000 0.541 234 W N 1.623 122.379 121.300 -0.907 0.000 2.937 234 W HA 0.215 4.875 4.660 0.000 0.000 0.245 234 W C 1.271 177.625 176.519 -0.275 0.000 1.306 234 W CA 1.190 58.081 57.345 -0.757 0.000 1.470 234 W CB -1.036 27.779 29.460 -1.075 0.000 1.132 234 W HN -0.052 nan 8.180 nan 0.000 0.675 235 E N -0.072 119.885 120.200 -0.406 0.000 2.508 235 E HA -0.035 4.315 4.350 0.000 0.000 0.217 235 E C -0.246 176.283 176.600 -0.118 0.000 0.896 235 E CA -0.152 56.129 56.400 -0.198 0.000 1.118 235 E CB 0.050 29.590 29.700 -0.267 0.000 1.133 235 E HN 0.006 nan 8.360 nan 0.000 0.526 236 D N 2.328 122.671 120.400 -0.094 0.000 2.371 236 D HA -0.063 4.577 4.640 0.000 0.000 0.256 236 D C 1.126 177.452 176.300 0.044 0.000 1.193 236 D CA 0.168 54.188 54.000 0.032 0.000 0.881 236 D CB 0.882 41.758 40.800 0.126 0.000 1.143 236 D HN 0.155 nan 8.370 nan 0.000 0.473 237 E N 3.126 123.277 120.200 -0.082 0.000 2.333 237 E HA -0.176 4.174 4.350 0.000 0.000 0.198 237 E C 0.969 177.399 176.600 -0.283 0.000 1.007 237 E CA 0.676 56.922 56.400 -0.258 0.000 0.845 237 E CB -0.149 29.240 29.700 -0.519 0.000 0.766 237 E HN 0.617 nan 8.360 nan 0.000 0.507 238 W N 1.568 122.878 121.300 0.017 0.000 2.737 238 W HA 0.172 4.832 4.660 0.000 0.000 0.262 238 W C 0.648 177.215 176.519 0.081 0.000 1.282 238 W CA -0.066 57.294 57.345 0.025 0.000 1.386 238 W CB -0.004 29.464 29.460 0.013 0.000 1.099 238 W HN 0.113 nan 8.180 nan 0.000 0.621 239 E N 1.575 121.961 120.200 0.310 0.000 2.414 239 E HA 0.172 4.522 4.350 0.000 0.000 0.263 239 E C -0.368 176.385 176.600 0.257 0.000 1.000 239 E CA 0.258 56.831 56.400 0.288 0.000 0.914 239 E CB 0.812 30.723 29.700 0.351 0.000 0.948 239 E HN -0.105 nan 8.360 nan 0.000 0.444 240 V N 1.844 121.909 119.914 0.251 0.000 2.925 240 V HA 0.685 4.805 4.120 0.000 0.000 0.311 240 V C -2.601 173.622 176.094 0.215 0.000 1.104 240 V CA -2.617 59.841 62.300 0.264 0.000 0.954 240 V CB 1.685 33.721 31.823 0.355 0.000 1.022 240 V HN 0.598 nan 8.190 nan 0.000 0.427 241 P HA 0.326 nan 4.420 nan 0.000 0.268 241 P C 0.520 177.894 177.300 0.122 0.000 1.204 241 P CA -0.137 63.034 63.100 0.119 0.000 0.768 241 P CB 0.608 32.370 31.700 0.102 0.000 0.842 242 R N 2.227 122.776 120.500 0.081 0.000 2.200 242 R HA -0.193 4.147 4.340 0.000 0.000 0.234 242 R C 0.947 177.299 176.300 0.087 0.000 1.127 242 R CA 1.470 57.636 56.100 0.110 0.000 0.989 242 R CB 0.004 30.331 30.300 0.045 0.000 0.869 242 R HN 0.463 nan 8.270 nan 0.000 0.459 243 E N -0.842 119.386 120.200 0.046 0.000 2.333 243 E HA -0.119 4.231 4.350 0.000 0.000 0.198 243 E C 1.671 178.266 176.600 -0.009 0.000 1.007 243 E CA 1.624 58.032 56.400 0.014 0.000 0.845 243 E CB -0.084 29.617 29.700 0.002 0.000 0.766 243 E HN 0.467 nan 8.360 nan 0.000 0.507 244 T N -1.965 112.594 114.554 0.008 0.000 3.118 244 T HA 0.059 4.409 4.350 0.000 0.000 0.260 244 T C 0.618 175.273 174.700 -0.075 0.000 1.139 244 T CA 0.191 62.232 62.100 -0.098 0.000 1.085 244 T CB -0.112 68.693 68.868 -0.106 0.000 0.934 244 T HN -0.051 nan 8.240 nan 0.000 0.518 245 L N 0.932 122.170 121.223 0.026 0.000 2.334 245 L HA 0.591 4.931 4.340 0.000 0.000 0.276 245 L C -0.181 176.677 176.870 -0.020 0.000 1.014 245 L CA -1.035 53.819 54.840 0.024 0.000 0.815 245 L CB 1.995 44.083 42.059 0.048 0.000 1.268 245 L HN -0.007 nan 8.230 nan 0.000 0.428 246 K N 3.321 123.708 120.400 -0.023 0.000 2.535 246 K HA 0.445 4.765 4.320 0.000 0.000 0.253 246 K C -1.559 175.014 176.600 -0.045 0.000 0.953 246 K CA -0.773 55.497 56.287 -0.027 0.000 0.863 246 K CB 1.258 33.767 32.500 0.015 0.000 1.111 246 K HN 0.350 nan 8.250 nan 0.000 0.431 247 L N 4.831 125.970 121.223 -0.140 0.000 2.313 247 L HA 0.143 4.483 4.340 0.000 0.000 0.282 247 L C 0.804 177.668 176.870 -0.009 0.000 1.092 247 L CA 0.228 54.962 54.840 -0.177 0.000 0.831 247 L CB 1.375 43.089 42.059 -0.575 0.000 1.159 247 L HN 0.549 nan 8.230 nan 0.000 0.442 248 V N 1.376 121.383 119.914 0.155 0.000 2.806 248 V HA 0.218 4.338 4.120 0.000 0.000 0.239 248 V C 0.477 176.767 176.094 0.327 0.000 1.113 248 V CA 0.237 62.663 62.300 0.210 0.000 1.137 248 V CB 0.340 32.261 31.823 0.163 0.000 0.865 248 V HN 0.801 nan 8.190 nan 0.000 0.482 249 E N 0.406 120.792 120.200 0.310 0.000 2.292 249 E HA 0.403 4.753 4.350 0.000 0.000 0.272 249 E C -0.726 175.752 176.600 -0.203 0.000 0.881 249 E CA -0.735 55.718 56.400 0.088 0.000 0.754 249 E CB 2.139 31.841 29.700 0.003 0.000 1.201 249 E HN 0.201 nan 8.360 nan 0.000 0.425 250 R N 4.293 124.282 120.500 -0.852 0.000 2.340 250 R HA 0.234 4.575 4.340 0.000 0.000 0.300 250 R C 0.518 176.498 176.300 -0.533 0.000 1.069 250 R CA 0.085 55.428 56.100 -1.262 0.000 0.984 250 R CB 0.517 29.870 30.300 -1.579 0.000 1.003 250 R HN 0.622 nan 8.270 nan 0.000 0.459 251 L N 2.630 123.636 121.223 -0.362 0.000 2.515 251 L HA 0.404 4.744 4.340 0.000 0.000 0.223 251 L C 0.918 177.706 176.870 -0.138 0.000 1.079 251 L CA 0.070 54.815 54.840 -0.158 0.000 0.857 251 L CB 0.758 42.796 42.059 -0.034 0.000 1.050 251 L HN 0.777 nan 8.230 nan 0.000 0.476 252 G N -0.038 108.656 108.800 -0.177 0.000 2.702 252 G HA2 0.664 4.624 3.960 0.000 0.000 0.296 252 G HA3 0.664 4.624 3.960 0.000 0.000 0.296 252 G C -2.015 172.826 174.900 -0.097 0.000 1.463 252 G CA -0.005 45.033 45.100 -0.104 0.000 0.890 252 G HN -0.009 nan 8.290 nan 0.000 0.534 253 A N -0.016 122.766 122.820 -0.064 0.000 2.398 253 A HA 1.010 5.330 4.320 0.000 0.000 0.301 253 A C 0.195 177.767 177.584 -0.021 0.000 1.041 253 A CA 0.080 52.099 52.037 -0.029 0.000 0.711 253 A CB 1.834 20.807 19.000 -0.045 0.000 1.240 253 A HN 2.068 nan 8.150 nan 0.000 0.420 254 G N -0.490 108.306 108.800 -0.007 0.000 2.788 254 G HA2 0.440 4.400 3.960 0.000 0.000 0.293 254 G HA3 0.440 4.400 3.960 0.000 0.000 0.293 254 G C 0.350 175.172 174.900 -0.131 0.000 1.392 254 G CA 0.019 45.083 45.100 -0.059 0.000 0.810 254 G HN 0.694 nan 8.290 nan 0.000 0.508 255 Q N -1.301 118.309 119.800 -0.316 0.000 2.112 255 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 255 Q C 1.413 177.097 176.000 -0.526 0.000 0.987 255 Q CA 1.903 57.377 55.803 -0.548 0.000 0.858 255 Q CB -0.168 27.986 28.738 -0.973 0.000 0.905 255 Q HN 0.474 nan 8.270 nan 0.000 0.420 256 F N -1.229 118.745 119.950 0.041 0.000 2.695 256 F HA 0.406 4.933 4.527 0.000 0.000 0.303 256 F C 0.962 176.790 175.800 0.046 0.000 1.091 256 F CA 0.473 58.501 58.000 0.046 0.000 1.300 256 F CB 0.942 39.993 39.000 0.084 0.000 1.071 256 F HN 0.124 nan 8.300 nan 0.000 0.578 257 G N -0.222 108.671 108.800 0.155 0.000 2.350 257 G HA2 0.205 4.165 3.960 0.000 0.000 0.282 257 G HA3 0.205 4.165 3.960 0.000 0.000 0.282 257 G C -1.469 173.530 174.900 0.166 0.000 1.314 257 G CA -1.051 44.140 45.100 0.153 0.000 0.915 257 G HN 0.031 nan 8.290 nan 0.000 0.499 258 E N -1.758 118.576 120.200 0.223 0.000 2.339 258 E HA 0.696 5.046 4.350 0.000 0.000 0.262 258 E C -1.150 175.618 176.600 0.279 0.000 0.934 258 E CA -0.987 55.554 56.400 0.236 0.000 0.802 258 E CB 2.987 32.916 29.700 0.382 0.000 1.275 258 E HN 0.403 nan 8.360 nan 0.000 0.427 259 V N 1.453 121.473 119.914 0.176 0.000 2.525 259 V HA 0.383 4.503 4.120 0.000 0.000 0.299 259 V C -1.433 174.716 176.094 0.092 0.000 1.034 259 V CA -0.807 61.599 62.300 0.177 0.000 0.863 259 V CB 0.819 32.703 31.823 0.100 0.000 0.999 259 V HN 0.594 nan 8.190 nan 0.000 0.423 260 W N 4.007 125.287 121.300 -0.034 0.000 2.781 260 W HA 0.715 5.375 4.660 0.000 0.000 0.345 260 W C -0.003 176.452 176.519 -0.107 0.000 1.085 260 W CA -0.854 56.451 57.345 -0.066 0.000 1.198 260 W CB 1.738 31.137 29.460 -0.102 0.000 1.423 260 W HN 0.332 nan 8.180 nan 0.000 0.532 261 M N 2.558 122.209 119.600 0.085 0.000 2.233 261 M HA 0.687 5.168 4.480 0.000 0.000 0.355 261 M C -0.205 175.980 176.300 -0.191 0.000 1.191 261 M CA 0.369 55.553 55.300 -0.193 0.000 1.101 261 M CB 0.499 32.911 32.600 -0.313 0.000 1.592 261 M HN 0.660 nan 8.290 nan 0.000 0.461 262 G N 3.507 112.069 108.800 -0.398 0.000 2.682 262 G HA2 0.616 4.577 3.960 0.000 0.000 0.303 262 G HA3 0.616 4.577 3.960 0.000 0.000 0.303 262 G C -2.436 172.104 174.900 -0.601 0.000 1.341 262 G CA -0.435 44.456 45.100 -0.348 0.000 0.784 262 G HN 0.611 nan 8.290 nan 0.000 0.497 263 Y N -0.874 119.362 120.300 -0.107 0.000 2.442 263 Y HA 0.555 5.105 4.550 0.000 0.000 0.344 263 Y C -0.986 174.883 175.900 -0.053 0.000 0.976 263 Y CA -0.733 57.316 58.100 -0.085 0.000 1.040 263 Y CB 2.464 40.869 38.460 -0.092 0.000 1.228 263 Y HN 0.625 nan 8.280 nan 0.000 0.451 264 Y N 3.333 123.632 120.300 -0.001 0.000 2.328 264 Y HA 0.295 4.846 4.550 0.000 0.000 0.337 264 Y C 0.481 176.410 175.900 0.048 0.000 1.008 264 Y CA -1.031 57.052 58.100 -0.027 0.000 1.129 264 Y CB 0.674 39.043 38.460 -0.151 0.000 1.185 264 Y HN 0.846 nan 8.280 nan 0.000 0.476 265 N N 4.555 122.885 118.700 -0.617 0.000 2.714 265 N HA -0.300 4.440 4.740 0.000 0.000 0.252 265 N C 1.030 176.385 175.510 -0.257 0.000 1.014 265 N CA 0.518 53.300 53.050 -0.446 0.000 0.735 265 N CB -0.879 37.318 38.487 -0.482 0.000 0.924 265 N HN 1.233 nan 8.380 nan 0.000 0.540 266 G N -0.326 108.331 108.800 -0.238 0.000 2.623 266 G HA2 -0.414 3.547 3.960 0.000 0.000 0.241 266 G HA3 -0.414 3.547 3.960 0.000 0.000 0.241 266 G C 0.587 175.219 174.900 -0.447 0.000 1.114 266 G CA 0.995 45.864 45.100 -0.386 0.000 0.682 266 G HN 0.663 nan 8.290 nan 0.000 0.524 267 H N 0.437 119.515 119.070 0.014 0.000 2.639 267 H HA 0.193 4.749 4.556 0.000 0.000 0.267 267 H C 0.681 176.142 175.328 0.220 0.000 0.958 267 H CA 1.195 57.276 56.048 0.056 0.000 1.221 267 H CB 0.302 30.090 29.762 0.044 0.000 1.446 267 H HN 0.377 nan 8.280 nan 0.000 0.512 268 T N 2.409 117.185 114.554 0.369 0.000 2.733 268 T HA 0.156 4.506 4.350 0.000 0.000 0.294 268 T C 0.388 175.208 174.700 0.201 0.000 0.956 268 T CA -0.487 61.802 62.100 0.316 0.000 0.987 268 T CB 1.775 70.850 68.868 0.344 0.000 0.920 268 T HN 0.084 nan 8.240 nan 0.000 0.470 269 K N 3.523 123.977 120.400 0.089 0.000 2.379 269 K HA 0.390 4.710 4.320 0.000 0.000 0.284 269 K C -0.060 176.398 176.600 -0.237 0.000 1.044 269 K CA -0.353 55.756 56.287 -0.295 0.000 0.974 269 K CB 0.154 32.518 32.500 -0.226 0.000 0.962 269 K HN 0.523 nan 8.250 nan 0.000 0.474 270 V N -0.005 119.679 119.914 -0.382 0.000 3.167 270 V HA 0.871 4.991 4.120 0.000 0.000 0.310 270 V C -1.087 174.892 176.094 -0.191 0.000 1.207 270 V CA -1.221 60.934 62.300 -0.242 0.000 1.059 270 V CB 1.695 33.297 31.823 -0.369 0.000 1.079 270 V HN 0.738 nan 8.190 nan 0.000 0.446 271 A N 0.973 123.790 122.820 -0.005 0.000 2.318 271 A HA 0.864 5.184 4.320 0.000 0.000 0.324 271 A C -0.745 176.851 177.584 0.019 0.000 1.170 271 A CA -0.663 51.419 52.037 0.075 0.000 0.810 271 A CB 1.437 20.552 19.000 0.192 0.000 1.198 271 A HN 1.385 nan 8.150 nan 0.000 0.484 272 V N 2.992 122.915 119.914 0.016 0.000 2.378 272 V HA 0.368 4.488 4.120 0.000 0.000 0.288 272 V C 0.072 176.205 176.094 0.064 0.000 1.016 272 V CA -0.620 61.656 62.300 -0.040 0.000 0.840 272 V CB 1.461 33.135 31.823 -0.249 0.000 0.994 272 V HN 0.894 nan 8.190 nan 0.000 0.431 273 K N 3.486 123.970 120.400 0.139 0.000 2.240 273 K HA 0.555 4.875 4.320 0.000 0.000 0.271 273 K C 0.023 176.894 176.600 0.451 0.000 1.018 273 K CA -0.187 56.271 56.287 0.284 0.000 0.874 273 K CB 1.081 33.740 32.500 0.265 0.000 1.098 273 K HN 0.831 nan 8.250 nan 0.000 0.458 274 S N 4.260 120.199 115.700 0.399 0.000 2.454 274 S HA 0.370 4.841 4.470 0.000 0.000 0.306 274 S C -0.617 174.050 174.600 0.113 0.000 1.100 274 S CA -1.095 57.343 58.200 0.397 0.000 1.087 274 S CB 1.281 64.721 63.200 0.400 0.000 1.019 274 S HN 0.525 nan 8.310 nan 0.000 0.480 275 L N 2.426 123.463 121.223 -0.311 0.000 2.305 275 L HA 0.502 4.842 4.340 0.000 0.000 0.281 275 L C 0.135 176.872 176.870 -0.223 0.000 1.085 275 L CA -0.173 54.305 54.840 -0.603 0.000 0.813 275 L CB 0.774 42.023 42.059 -1.349 0.000 1.157 275 L HN 0.884 nan 8.230 nan 0.000 0.436 276 K N 4.341 124.689 120.400 -0.086 0.000 2.316 276 K HA 0.129 4.449 4.320 0.000 0.000 0.289 276 K C -0.117 176.458 176.600 -0.041 0.000 1.070 276 K CA -0.476 55.797 56.287 -0.023 0.000 0.928 276 K CB 0.457 32.975 32.500 0.030 0.000 1.039 276 K HN 0.637 nan 8.250 nan 0.000 0.480 277 Q N 2.402 122.169 119.800 -0.055 0.000 2.304 277 Q HA -0.079 4.262 4.340 0.000 0.000 0.315 277 Q C 0.845 176.836 176.000 -0.016 0.000 1.075 277 Q CA 2.030 57.803 55.803 -0.051 0.000 0.988 277 Q CB 0.625 29.334 28.738 -0.049 0.000 1.146 277 Q HN 1.038 nan 8.270 nan 0.000 0.383 278 G N 2.466 111.261 108.800 -0.009 0.000 2.245 278 G HA2 -0.406 3.555 3.960 0.000 0.000 0.264 278 G HA3 -0.406 3.555 3.960 0.000 0.000 0.264 278 G C 0.949 175.878 174.900 0.047 0.000 0.985 278 G CA 1.249 46.357 45.100 0.014 0.000 0.625 278 G HN 0.802 nan 8.290 nan 0.000 0.536 279 S N -0.250 115.494 115.700 0.073 0.000 2.383 279 S HA 0.344 4.814 4.470 0.000 0.000 0.227 279 S C 1.156 175.900 174.600 0.240 0.000 1.026 279 S CA 1.778 60.083 58.200 0.175 0.000 0.981 279 S CB -0.260 63.078 63.200 0.229 0.000 0.818 279 S HN 1.825 nan 8.310 nan 0.000 0.472 280 M N -0.897 118.777 119.600 0.123 0.000 2.833 280 M HA 0.538 5.018 4.480 0.000 0.000 0.270 280 M C -0.634 175.673 176.300 0.012 0.000 1.209 280 M CA -0.778 54.547 55.300 0.042 0.000 0.826 280 M CB 1.446 34.001 32.600 -0.075 0.000 1.657 280 M HN -0.081 nan 8.290 nan 0.000 0.492 281 S N 0.617 116.318 115.700 0.003 0.000 2.549 281 S HA 0.319 4.789 4.470 0.000 0.000 0.283 281 S C -2.002 172.624 174.600 0.043 0.000 1.320 281 S CA -0.753 57.456 58.200 0.015 0.000 1.058 281 S CB 0.481 63.688 63.200 0.011 0.000 0.882 281 S HN 0.595 nan 8.310 nan 0.000 0.498 282 P HA -0.030 nan 4.420 nan 0.000 0.219 282 P C 0.863 178.238 177.300 0.125 0.000 1.150 282 P CA 0.902 64.042 63.100 0.068 0.000 0.814 282 P CB 0.094 31.806 31.700 0.020 0.000 0.787 283 D N -0.436 120.008 120.400 0.073 0.000 2.117 283 D HA -0.134 4.506 4.640 0.000 0.000 0.198 283 D C 1.919 178.251 176.300 0.053 0.000 0.982 283 D CA 1.328 55.362 54.000 0.056 0.000 0.828 283 D CB -0.552 40.267 40.800 0.032 0.000 0.967 283 D HN -0.053 nan 8.370 nan 0.000 0.464 284 A N -0.424 122.426 122.820 0.050 0.000 1.902 284 A HA -0.108 4.212 4.320 0.000 0.000 0.217 284 A C 2.152 179.766 177.584 0.050 0.000 1.181 284 A CA 1.207 53.258 52.037 0.023 0.000 0.623 284 A CB -1.193 17.803 19.000 -0.007 0.000 0.818 284 A HN 0.422 nan 8.150 nan 0.000 0.443 285 F N 0.583 120.502 119.950 -0.050 0.000 2.075 285 F HA -0.136 4.391 4.527 0.000 0.000 0.297 285 F C 1.899 177.688 175.800 -0.018 0.000 1.113 285 F CA 1.880 59.860 58.000 -0.033 0.000 1.218 285 F CB -0.323 38.672 39.000 -0.008 0.000 0.984 285 F HN 0.122 nan 8.300 nan 0.000 0.472 286 L N -0.186 121.091 121.223 0.091 0.000 2.362 286 L HA -0.128 4.212 4.340 0.000 0.000 0.219 286 L C 2.620 179.435 176.870 -0.092 0.000 1.134 286 L CA 0.696 55.522 54.840 -0.022 0.000 0.807 286 L CB -1.050 41.057 42.059 0.080 0.000 0.927 286 L HN 0.272 nan 8.230 nan 0.000 0.447 287 A N 0.161 122.939 122.820 -0.070 0.000 1.978 287 A HA -0.267 4.053 4.320 0.000 0.000 0.220 287 A C 2.304 179.822 177.584 -0.110 0.000 1.170 287 A CA 1.928 53.920 52.037 -0.074 0.000 0.636 287 A CB -0.407 18.563 19.000 -0.050 0.000 0.810 287 A HN 0.520 nan 8.150 nan 0.000 0.448 288 E N -0.104 120.005 120.200 -0.151 0.000 2.106 288 E HA -0.088 4.262 4.350 0.000 0.000 0.192 288 E C 2.094 178.585 176.600 -0.182 0.000 0.984 288 E CA 0.961 57.273 56.400 -0.146 0.000 0.806 288 E CB -0.260 29.336 29.700 -0.173 0.000 0.750 288 E HN 0.529 nan 8.360 nan 0.000 0.458 289 A N 1.393 124.079 122.820 -0.224 0.000 1.902 289 A HA -0.198 4.122 4.320 0.000 0.000 0.217 289 A C 1.944 179.344 177.584 -0.308 0.000 1.181 289 A CA 1.544 53.428 52.037 -0.256 0.000 0.623 289 A CB -0.610 18.258 19.000 -0.220 0.000 0.818 289 A HN 0.277 nan 8.150 nan 0.000 0.443 290 N N 0.010 118.571 118.700 -0.232 0.000 2.120 290 N HA -0.146 4.594 4.740 0.000 0.000 0.188 290 N C 1.704 177.081 175.510 -0.222 0.000 1.024 290 N CA 1.488 54.404 53.050 -0.224 0.000 0.852 290 N CB -0.584 37.828 38.487 -0.125 0.000 1.003 290 N HN 0.579 nan 8.380 nan 0.000 0.424 291 L N 0.542 121.657 121.223 -0.180 0.000 2.056 291 L HA -0.022 4.318 4.340 0.000 0.000 0.207 291 L C 2.070 178.748 176.870 -0.320 0.000 1.078 291 L CA 1.017 55.761 54.840 -0.160 0.000 0.749 291 L CB -0.133 41.871 42.059 -0.091 0.000 0.901 291 L HN 0.080 nan 8.230 nan 0.000 0.433 292 M N -0.661 118.705 119.600 -0.391 0.000 2.446 292 M HA -0.198 4.282 4.480 0.000 0.000 0.263 292 M C 1.938 177.975 176.300 -0.438 0.000 1.066 292 M CA 1.425 56.430 55.300 -0.491 0.000 1.087 292 M CB -0.160 32.186 32.600 -0.424 0.000 1.406 292 M HN 0.173 nan 8.290 nan 0.000 0.459 293 K N -0.202 119.904 120.400 -0.490 0.000 2.217 293 K HA -0.097 4.223 4.320 0.000 0.000 0.202 293 K C 1.871 178.344 176.600 -0.211 0.000 1.051 293 K CA 0.747 56.696 56.287 -0.565 0.000 0.952 293 K CB 0.088 32.102 32.500 -0.812 0.000 0.736 293 K HN 0.294 nan 8.250 nan 0.000 0.453 294 Q N -0.084 119.601 119.800 -0.192 0.000 2.408 294 Q HA 0.131 4.471 4.340 0.000 0.000 0.205 294 Q C 0.301 176.209 176.000 -0.153 0.000 0.919 294 Q CA 0.550 56.297 55.803 -0.094 0.000 0.932 294 Q CB 0.624 29.357 28.738 -0.008 0.000 1.058 294 Q HN 0.253 nan 8.270 nan 0.000 0.517 295 L N 2.048 123.109 121.223 -0.269 0.000 2.445 295 L HA 0.318 4.658 4.340 0.000 0.000 0.252 295 L C -0.635 176.194 176.870 -0.067 0.000 1.105 295 L CA -0.113 54.609 54.840 -0.196 0.000 0.943 295 L CB 0.851 42.588 42.059 -0.537 0.000 1.277 295 L HN -0.124 nan 8.230 nan 0.000 0.465 296 Q N 2.633 122.471 119.800 0.063 0.000 2.322 296 Q HA 0.526 4.866 4.340 0.000 0.000 0.265 296 Q C -1.009 174.883 176.000 -0.179 0.000 0.985 296 Q CA -0.571 55.209 55.803 -0.039 0.000 0.849 296 Q CB 2.605 31.339 28.738 -0.007 0.000 1.274 296 Q HN 0.344 nan 8.270 nan 0.000 0.449 297 H N 1.272 120.120 119.070 -0.371 0.000 3.094 297 H HA 0.046 4.602 4.556 0.000 0.000 0.335 297 H C -0.048 175.105 175.328 -0.293 0.000 1.254 297 H CA -0.294 55.419 56.048 -0.559 0.000 1.240 297 H CB 1.549 30.601 29.762 -1.182 0.000 1.936 297 H HN 0.610 nan 8.280 nan 0.000 0.536 298 Q N 1.665 121.210 119.800 -0.424 0.000 2.197 298 Q HA -0.078 4.262 4.340 0.000 0.000 0.207 298 Q C 1.255 177.274 176.000 0.031 0.000 0.984 298 Q CA 1.152 56.858 55.803 -0.163 0.000 0.869 298 Q CB 0.146 28.752 28.738 -0.219 0.000 0.906 298 Q HN 0.448 nan 8.270 nan 0.000 0.426 299 R N -0.061 120.594 120.500 0.258 0.000 2.320 299 R HA 0.138 4.478 4.340 0.000 0.000 0.211 299 R C -0.174 176.171 176.300 0.075 0.000 0.931 299 R CA 0.038 56.210 56.100 0.120 0.000 1.071 299 R CB 0.159 30.499 30.300 0.066 0.000 1.025 299 R HN 0.061 nan 8.270 nan 0.000 0.495 300 L N 0.060 121.343 121.223 0.100 0.000 2.365 300 L HA 0.284 4.624 4.340 0.000 0.000 0.273 300 L C -0.115 176.843 176.870 0.147 0.000 1.000 300 L CA -0.843 54.101 54.840 0.174 0.000 0.819 300 L CB 2.086 44.254 42.059 0.181 0.000 1.284 300 L HN -0.294 nan 8.230 nan 0.000 0.418 301 V N 3.749 123.790 119.914 0.213 0.000 2.475 301 V HA 0.014 4.134 4.120 0.000 0.000 0.292 301 V C 0.873 177.048 176.094 0.135 0.000 1.003 301 V CA 0.074 62.467 62.300 0.156 0.000 1.120 301 V CB -0.059 31.863 31.823 0.165 0.000 0.937 301 V HN 0.673 nan 8.190 nan 0.000 0.476 302 R N 4.387 124.934 120.500 0.077 0.000 2.438 302 R HA 0.334 4.675 4.340 0.000 0.000 0.287 302 R C -0.348 175.993 176.300 0.068 0.000 1.077 302 R CA -0.863 55.263 56.100 0.043 0.000 1.034 302 R CB 0.747 31.069 30.300 0.036 0.000 0.993 302 R HN 0.602 nan 8.270 nan 0.000 0.459 303 L N 4.765 125.994 121.223 0.010 0.000 2.416 303 L HA 0.039 4.379 4.340 0.000 0.000 0.272 303 L C -0.188 176.774 176.870 0.154 0.000 1.161 303 L CA 0.556 55.403 54.840 0.011 0.000 0.845 303 L CB 0.778 42.710 42.059 -0.212 0.000 1.119 303 L HN 0.753 nan 8.230 nan 0.000 0.464 304 Y N 4.676 125.024 120.300 0.081 0.000 2.382 304 Y HA 0.635 5.185 4.550 0.000 0.000 0.292 304 Y C 0.736 176.755 175.900 0.198 0.000 1.151 304 Y CA 0.747 58.905 58.100 0.097 0.000 1.198 304 Y CB 0.440 38.902 38.460 0.003 0.000 1.195 304 Y HN 0.777 nan 8.280 nan 0.000 0.530 305 A N -0.772 122.309 122.820 0.435 0.000 2.483 305 A HA 0.609 4.929 4.320 0.000 0.000 0.294 305 A C -1.809 175.942 177.584 0.279 0.000 1.077 305 A CA -0.081 52.201 52.037 0.408 0.000 0.633 305 A CB 0.428 19.634 19.000 0.344 0.000 1.318 305 A HN 0.453 nan 8.150 nan 0.000 0.455 306 V N -2.824 117.254 119.914 0.274 0.000 3.114 306 V HA 0.891 5.011 4.120 0.000 0.000 0.308 306 V C -1.225 175.000 176.094 0.219 0.000 1.168 306 V CA -0.783 61.650 62.300 0.221 0.000 1.015 306 V CB 1.571 33.491 31.823 0.162 0.000 1.050 306 V HN 1.227 nan 8.190 nan 0.000 0.433 307 V N 2.488 122.518 119.914 0.193 0.000 2.340 307 V HA 0.379 4.499 4.120 0.000 0.000 0.277 307 V C 1.110 177.219 176.094 0.025 0.000 1.017 307 V CA 0.525 62.882 62.300 0.094 0.000 0.820 307 V CB 1.186 33.052 31.823 0.072 0.000 1.028 307 V HN 1.169 nan 8.190 nan 0.000 0.436 308 T N -0.085 114.469 114.554 -0.001 0.000 3.144 308 T HA 0.228 4.578 4.350 0.000 0.000 0.249 308 T C 0.610 175.246 174.700 -0.107 0.000 1.089 308 T CA 0.687 62.780 62.100 -0.011 0.000 0.989 308 T CB 0.042 68.943 68.868 0.055 0.000 0.992 308 T HN 0.791 nan 8.240 nan 0.000 0.540 309 Q N 1.386 121.067 119.800 -0.197 0.000 2.290 309 Q HA 0.408 4.748 4.340 0.000 0.000 0.259 309 Q C -0.260 175.618 176.000 -0.202 0.000 0.941 309 Q CA -0.854 54.811 55.803 -0.229 0.000 0.912 309 Q CB 0.087 28.630 28.738 -0.324 0.000 1.244 309 Q HN 0.768 nan 8.270 nan 0.000 0.441 310 E N 3.510 123.611 120.200 -0.165 0.000 2.465 310 E HA 0.128 4.478 4.350 0.000 0.000 0.260 310 E C -1.760 174.717 176.600 -0.205 0.000 0.980 310 E CA -1.112 55.182 56.400 -0.176 0.000 0.927 310 E CB 0.231 29.855 29.700 -0.126 0.000 0.934 310 E HN 0.628 nan 8.360 nan 0.000 0.459 311 P HA 0.126 nan 4.420 nan 0.000 0.276 311 P C -0.367 176.653 177.300 -0.467 0.000 1.235 311 P CA -0.237 62.670 63.100 -0.322 0.000 0.772 311 P CB 0.598 32.114 31.700 -0.307 0.000 0.871 312 I N 3.884 124.263 120.570 -0.320 0.000 2.496 312 I HA 0.131 4.301 4.170 0.000 0.000 0.285 312 I C 0.363 176.484 176.117 0.007 0.000 1.080 312 I CA -0.179 61.012 61.300 -0.181 0.000 1.404 312 I CB -0.909 37.034 38.000 -0.094 0.000 1.403 312 I HN 0.308 nan 8.210 nan 0.000 0.539 313 Y N 5.552 125.954 120.300 0.170 0.000 2.536 313 Y HA 0.596 5.147 4.550 0.000 0.000 0.347 313 Y C 0.125 176.183 175.900 0.263 0.000 1.000 313 Y CA -1.486 56.751 58.100 0.227 0.000 1.051 313 Y CB 1.878 40.410 38.460 0.121 0.000 1.259 313 Y HN 0.308 nan 8.280 nan 0.000 0.468 314 I N 4.405 125.217 120.570 0.404 0.000 2.439 314 I HA 0.363 4.533 4.170 0.000 0.000 0.285 314 I C -1.226 174.980 176.117 0.148 0.000 1.021 314 I CA -0.672 60.737 61.300 0.183 0.000 1.091 314 I CB 1.384 39.377 38.000 -0.012 0.000 1.242 314 I HN 0.337 nan 8.210 nan 0.000 0.439 315 I N 5.793 126.448 120.570 0.141 0.000 2.377 315 I HA 0.480 4.650 4.170 0.000 0.000 0.293 315 I C 0.543 176.744 176.117 0.140 0.000 0.987 315 I CA -0.040 61.319 61.300 0.098 0.000 1.185 315 I CB 1.881 39.922 38.000 0.068 0.000 1.341 315 I HN 0.585 nan 8.210 nan 0.000 0.455 316 T N 0.806 115.425 114.554 0.107 0.000 2.864 316 T HA 0.506 4.856 4.350 0.000 0.000 0.289 316 T C -0.418 174.381 174.700 0.166 0.000 1.082 316 T CA -0.988 61.207 62.100 0.159 0.000 1.009 316 T CB 1.356 70.296 68.868 0.120 0.000 1.234 316 T HN 0.630 nan 8.240 nan 0.000 0.526 317 E N 0.376 120.696 120.200 0.200 0.000 2.465 317 E HA 0.053 4.403 4.350 0.000 0.000 0.260 317 E C -1.306 175.388 176.600 0.157 0.000 0.980 317 E CA -0.498 56.017 56.400 0.191 0.000 0.927 317 E CB 0.248 30.034 29.700 0.143 0.000 0.934 317 E HN 0.603 nan 8.360 nan 0.000 0.459 318 Y N 5.159 125.466 120.300 0.012 0.000 2.304 318 Y HA 0.218 4.768 4.550 0.000 0.000 0.328 318 Y C -0.523 175.368 175.900 -0.016 0.000 1.123 318 Y CA -0.728 57.359 58.100 -0.021 0.000 1.218 318 Y CB 0.879 39.303 38.460 -0.060 0.000 1.207 318 Y HN 0.469 nan 8.280 nan 0.000 0.495 319 M N 5.650 124.818 119.600 -0.720 0.000 2.044 319 M HA 0.159 4.639 4.480 0.000 0.000 0.333 319 M C 0.831 176.620 176.300 -0.851 0.000 1.004 319 M CA -0.585 54.379 55.300 -0.560 0.000 0.954 319 M CB 1.093 33.496 32.600 -0.328 0.000 1.468 319 M HN 0.801 nan 8.290 nan 0.000 0.414 320 E N 2.782 122.641 120.200 -0.569 0.000 2.085 320 E HA -0.144 4.206 4.350 0.000 0.000 0.194 320 E C 0.845 177.322 176.600 -0.205 0.000 0.994 320 E CA 1.753 57.962 56.400 -0.317 0.000 0.801 320 E CB 0.259 29.923 29.700 -0.061 0.000 0.743 320 E HN 0.530 nan 8.360 nan 0.000 0.453 321 N N 0.168 118.730 118.700 -0.231 0.000 2.362 321 N HA 0.116 4.856 4.740 0.000 0.000 0.204 321 N C 0.421 175.861 175.510 -0.117 0.000 1.166 321 N CA 0.768 53.712 53.050 -0.177 0.000 0.831 321 N CB 0.440 38.670 38.487 -0.429 0.000 1.008 321 N HN 0.276 nan 8.380 nan 0.000 0.472 322 G N 0.838 109.546 108.800 -0.154 0.000 2.601 322 G HA2 -0.303 3.657 3.960 0.000 0.000 0.252 322 G HA3 -0.303 3.657 3.960 0.000 0.000 0.252 322 G C -0.043 174.814 174.900 -0.072 0.000 1.294 322 G CA 0.049 45.095 45.100 -0.091 0.000 0.912 322 G HN 0.471 nan 8.290 nan 0.000 0.574 323 S N -0.618 115.070 115.700 -0.020 0.000 2.576 323 S HA 0.435 4.906 4.470 0.000 0.000 0.276 323 S C 1.515 176.142 174.600 0.046 0.000 1.339 323 S CA 0.371 58.564 58.200 -0.010 0.000 1.039 323 S CB 1.548 64.743 63.200 -0.009 0.000 0.902 323 S HN 1.884 nan 8.310 nan 0.000 0.516 324 L N 4.328 125.572 121.223 0.035 0.000 2.046 324 L HA 0.022 4.362 4.340 0.000 0.000 0.208 324 L C 2.454 179.396 176.870 0.120 0.000 1.077 324 L CA 1.732 56.629 54.840 0.095 0.000 0.747 324 L CB -0.912 41.174 42.059 0.045 0.000 0.896 324 L HN 0.752 nan 8.230 nan 0.000 0.432 325 V N -0.354 119.603 119.914 0.073 0.000 2.392 325 V HA -0.279 3.841 4.120 0.000 0.000 0.249 325 V C 2.083 178.225 176.094 0.080 0.000 1.059 325 V CA 2.337 64.682 62.300 0.075 0.000 1.051 325 V CB -0.437 31.420 31.823 0.057 0.000 0.658 325 V HN 0.549 nan 8.190 nan 0.000 0.455 326 D N -0.893 119.558 120.400 0.084 0.000 2.120 326 D HA -0.109 4.531 4.640 0.000 0.000 0.202 326 D C 1.818 178.182 176.300 0.106 0.000 0.972 326 D CA 1.267 55.315 54.000 0.080 0.000 0.837 326 D CB -0.317 40.524 40.800 0.069 0.000 0.989 326 D HN 0.521 nan 8.370 nan 0.000 0.469 327 F N 1.732 121.687 119.950 0.008 0.000 2.126 327 F HA -0.120 4.407 4.527 0.000 0.000 0.299 327 F C 1.992 177.819 175.800 0.045 0.000 1.096 327 F CA 1.094 59.103 58.000 0.014 0.000 1.255 327 F CB -0.365 38.634 39.000 -0.002 0.000 0.997 327 F HN -0.123 nan 8.300 nan 0.000 0.479 328 L N -0.048 121.162 121.223 -0.021 0.000 2.450 328 L HA -0.188 4.152 4.340 0.000 0.000 0.224 328 L C 1.857 178.728 176.870 0.002 0.000 1.149 328 L CA 1.189 56.014 54.840 -0.024 0.000 0.816 328 L CB -0.583 41.520 42.059 0.072 0.000 0.932 328 L HN 0.147 nan 8.230 nan 0.000 0.449 329 K N -0.788 119.579 120.400 -0.055 0.000 2.367 329 K HA 0.058 4.378 4.320 0.000 0.000 0.194 329 K C 0.967 177.503 176.600 -0.107 0.000 1.027 329 K CA 0.136 56.392 56.287 -0.052 0.000 1.075 329 K CB 0.296 32.790 32.500 -0.009 0.000 0.845 329 K HN 0.330 nan 8.250 nan 0.000 0.529 330 T N -1.251 113.192 114.554 -0.184 0.000 2.816 330 T HA 0.146 4.496 4.350 0.000 0.000 0.282 330 T C -2.047 172.538 174.700 -0.192 0.000 0.993 330 T CA -1.688 60.309 62.100 -0.171 0.000 0.994 330 T CB 1.164 69.924 68.868 -0.179 0.000 1.025 330 T HN -0.268 nan 8.240 nan 0.000 0.529 331 P HA -0.074 nan 4.420 nan 0.000 0.216 331 P C 1.729 178.955 177.300 -0.124 0.000 1.150 331 P CA 1.028 64.066 63.100 -0.104 0.000 0.843 331 P CB -0.070 31.596 31.700 -0.058 0.000 0.787 332 S N -0.670 114.941 115.700 -0.149 0.000 2.345 332 S HA -0.075 4.396 4.470 0.000 0.000 0.220 332 S C 2.244 176.692 174.600 -0.253 0.000 1.031 332 S CA 1.528 59.651 58.200 -0.129 0.000 0.996 332 S CB -1.541 61.645 63.200 -0.023 0.000 0.882 332 S HN 0.249 nan 8.310 nan 0.000 0.445 333 G N 1.941 110.364 108.800 -0.628 0.000 2.469 333 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 333 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 333 G C 1.319 176.146 174.900 -0.122 0.000 1.150 333 G CA 0.831 45.566 45.100 -0.609 0.000 0.763 333 G HN 0.488 nan 8.290 nan 0.000 0.561 334 I N 0.219 120.672 120.570 -0.194 0.000 2.335 334 I HA -0.151 4.019 4.170 0.000 0.000 0.251 334 I C 2.436 178.438 176.117 -0.192 0.000 1.129 334 I CA 1.190 62.304 61.300 -0.309 0.000 1.402 334 I CB -0.092 37.746 38.000 -0.268 0.000 1.069 334 I HN 0.160 nan 8.210 nan 0.000 0.424 335 K N 0.589 120.939 120.400 -0.084 0.000 2.444 335 K HA 0.162 4.483 4.320 0.000 0.000 0.193 335 K C 0.426 177.051 176.600 0.041 0.000 1.024 335 K CA 0.046 56.317 56.287 -0.026 0.000 1.077 335 K CB 0.099 32.587 32.500 -0.020 0.000 0.833 335 K HN 0.259 nan 8.250 nan 0.000 0.517 336 L N 2.495 123.776 121.223 0.097 0.000 2.485 336 L HA -0.009 4.331 4.340 0.000 0.000 0.275 336 L C 1.006 177.951 176.870 0.126 0.000 1.207 336 L CA -0.080 54.836 54.840 0.127 0.000 0.855 336 L CB 0.095 42.246 42.059 0.153 0.000 1.114 336 L HN 0.214 nan 8.230 nan 0.000 0.485 337 T N -0.667 113.946 114.554 0.100 0.000 2.849 337 T HA 0.142 4.492 4.350 0.000 0.000 0.284 337 T C 1.041 175.793 174.700 0.088 0.000 1.004 337 T CA -0.740 61.413 62.100 0.089 0.000 1.021 337 T CB 1.358 70.275 68.868 0.083 0.000 1.013 337 T HN 0.484 nan 8.240 nan 0.000 0.527 338 I N 1.470 122.085 120.570 0.075 0.000 2.361 338 I HA -0.101 4.069 4.170 0.000 0.000 0.251 338 I C 2.145 178.317 176.117 0.092 0.000 1.133 338 I CA 1.421 62.758 61.300 0.062 0.000 1.413 338 I CB -1.033 36.992 38.000 0.042 0.000 1.073 338 I HN 0.885 nan 8.210 nan 0.000 0.424 339 N N 0.755 119.529 118.700 0.123 0.000 2.104 339 N HA -0.302 4.438 4.740 0.000 0.000 0.190 339 N C 1.929 177.578 175.510 0.232 0.000 1.024 339 N CA 1.888 55.069 53.050 0.217 0.000 0.853 339 N CB -0.263 38.349 38.487 0.208 0.000 1.008 339 N HN 0.211 nan 8.380 nan 0.000 0.424 340 K N 0.278 120.761 120.400 0.139 0.000 2.155 340 K HA 0.119 4.439 4.320 0.000 0.000 0.203 340 K C 1.850 178.450 176.600 0.000 0.000 1.052 340 K CA 0.850 57.172 56.287 0.060 0.000 0.948 340 K CB -0.307 32.242 32.500 0.082 0.000 0.728 340 K HN 0.294 nan 8.250 nan 0.000 0.448 341 L N 0.126 121.362 121.223 0.022 0.000 2.056 341 L HA -0.131 4.209 4.340 0.000 0.000 0.207 341 L C 2.206 179.069 176.870 -0.011 0.000 1.078 341 L CA 1.048 55.880 54.840 -0.013 0.000 0.749 341 L CB -0.416 41.619 42.059 -0.040 0.000 0.901 341 L HN 0.145 nan 8.230 nan 0.000 0.433 342 L N -0.332 120.911 121.223 0.034 0.000 2.093 342 L HA -0.215 4.125 4.340 0.000 0.000 0.208 342 L C 2.329 179.172 176.870 -0.045 0.000 1.085 342 L CA 1.091 55.975 54.840 0.074 0.000 0.755 342 L CB -0.543 41.638 42.059 0.203 0.000 0.904 342 L HN 0.317 nan 8.230 nan 0.000 0.435 343 D N 0.495 120.748 120.400 -0.246 0.000 2.084 343 D HA -0.233 4.407 4.640 0.000 0.000 0.194 343 D C 2.266 178.383 176.300 -0.305 0.000 0.990 343 D CA 1.740 55.351 54.000 -0.649 0.000 0.826 343 D CB -0.022 40.209 40.800 -0.949 0.000 0.971 343 D HN 0.173 nan 8.370 nan 0.000 0.453 344 M N 0.107 119.604 119.600 -0.171 0.000 2.117 344 M HA -0.102 4.378 4.480 0.000 0.000 0.262 344 M C 2.433 178.719 176.300 -0.023 0.000 1.065 344 M CA 1.554 56.802 55.300 -0.086 0.000 1.114 344 M CB -0.346 32.227 32.600 -0.045 0.000 1.361 344 M HN 0.116 nan 8.290 nan 0.000 0.408 345 A N 0.582 123.405 122.820 0.004 0.000 1.908 345 A HA -0.100 4.220 4.320 0.000 0.000 0.218 345 A C 2.386 180.083 177.584 0.189 0.000 1.181 345 A CA 2.081 54.179 52.037 0.101 0.000 0.627 345 A CB -0.928 18.116 19.000 0.074 0.000 0.818 345 A HN 0.515 nan 8.150 nan 0.000 0.445 346 A N -0.981 121.878 122.820 0.064 0.000 1.930 346 A HA -0.166 4.154 4.320 0.000 0.000 0.217 346 A C 2.106 179.691 177.584 0.001 0.000 1.175 346 A CA 1.517 53.571 52.037 0.029 0.000 0.627 346 A CB -0.504 18.480 19.000 -0.026 0.000 0.815 346 A HN 0.656 nan 8.150 nan 0.000 0.443 347 Q N -0.481 119.303 119.800 -0.027 0.000 2.084 347 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 347 Q C 2.003 177.995 176.000 -0.012 0.000 0.978 347 Q CA 1.578 57.362 55.803 -0.032 0.000 0.844 347 Q CB -0.322 28.383 28.738 -0.055 0.000 0.898 347 Q HN 0.755 nan 8.270 nan 0.000 0.426 348 I N 0.404 120.998 120.570 0.040 0.000 2.252 348 I HA -0.242 3.928 4.170 0.000 0.000 0.245 348 I C 2.386 178.485 176.117 -0.030 0.000 1.102 348 I CA 0.904 62.242 61.300 0.063 0.000 1.385 348 I CB -0.385 37.750 38.000 0.225 0.000 1.064 348 I HN 0.139 nan 8.210 nan 0.000 0.414 349 A N 0.177 122.974 122.820 -0.038 0.000 1.969 349 A HA -0.241 4.079 4.320 0.000 0.000 0.218 349 A C 2.311 179.792 177.584 -0.172 0.000 1.169 349 A CA 1.683 53.562 52.037 -0.264 0.000 0.635 349 A CB -0.568 18.288 19.000 -0.240 0.000 0.810 349 A HN 0.489 nan 8.150 nan 0.000 0.445 350 E N -0.427 119.714 120.200 -0.099 0.000 2.051 350 E HA -0.129 4.221 4.350 0.000 0.000 0.192 350 E C 2.095 178.604 176.600 -0.152 0.000 0.991 350 E CA 1.051 57.403 56.400 -0.081 0.000 0.799 350 E CB -0.402 29.278 29.700 -0.033 0.000 0.748 350 E HN 0.513 nan 8.360 nan 0.000 0.449 351 G N 0.941 109.641 108.800 -0.167 0.000 2.421 351 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 351 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 351 G C 1.499 176.269 174.900 -0.216 0.000 1.171 351 G CA 0.860 45.839 45.100 -0.201 0.000 0.775 351 G HN 0.175 nan 8.290 nan 0.000 0.543 352 M N 1.210 120.579 119.600 -0.385 0.000 2.279 352 M HA 0.093 4.573 4.480 0.000 0.000 0.264 352 M C 2.932 178.940 176.300 -0.486 0.000 1.062 352 M CA 0.947 55.826 55.300 -0.700 0.000 1.099 352 M CB -1.154 30.421 32.600 -1.708 0.000 1.394 352 M HN 0.326 nan 8.290 nan 0.000 0.426 353 A N -0.389 122.287 122.820 -0.239 0.000 1.933 353 A HA -0.189 4.132 4.320 0.000 0.000 0.218 353 A C 2.082 179.660 177.584 -0.009 0.000 1.175 353 A CA 1.220 53.244 52.037 -0.022 0.000 0.628 353 A CB -0.953 18.059 19.000 0.020 0.000 0.814 353 A HN 0.433 nan 8.150 nan 0.000 0.444 354 F N 0.651 120.469 119.950 -0.219 0.000 2.113 354 F HA -0.096 4.431 4.527 0.000 0.000 0.297 354 F C 1.919 177.650 175.800 -0.115 0.000 1.103 354 F CA 1.455 59.330 58.000 -0.209 0.000 1.248 354 F CB -0.269 38.450 39.000 -0.470 0.000 0.999 354 F HN 0.170 nan 8.300 nan 0.000 0.475 355 I N 0.369 120.823 120.570 -0.193 0.000 2.226 355 I HA -0.293 3.877 4.170 0.000 0.000 0.245 355 I C 2.515 178.565 176.117 -0.112 0.000 1.100 355 I CA 1.864 63.046 61.300 -0.198 0.000 1.374 355 I CB -0.646 37.328 38.000 -0.044 0.000 1.057 355 I HN 0.300 nan 8.210 nan 0.000 0.413 356 E N 1.091 121.253 120.200 -0.064 0.000 2.058 356 E HA -0.304 4.046 4.350 0.000 0.000 0.194 356 E C 2.186 178.782 176.600 -0.008 0.000 0.997 356 E CA 1.451 57.874 56.400 0.038 0.000 0.801 356 E CB -0.094 29.691 29.700 0.141 0.000 0.746 356 E HN 0.329 nan 8.360 nan 0.000 0.450 357 E N 0.390 120.552 120.200 -0.063 0.000 2.204 357 E HA -0.165 4.185 4.350 0.000 0.000 0.194 357 E C 1.494 178.026 176.600 -0.114 0.000 0.989 357 E CA 0.650 57.009 56.400 -0.068 0.000 0.824 357 E CB 0.116 29.788 29.700 -0.046 0.000 0.756 357 E HN 0.115 nan 8.360 nan 0.000 0.477 358 R N 1.033 121.404 120.500 -0.215 0.000 2.320 358 R HA 0.064 4.404 4.340 0.000 0.000 0.211 358 R C 0.151 176.476 176.300 0.043 0.000 0.931 358 R CA -0.052 55.968 56.100 -0.133 0.000 1.071 358 R CB -0.710 29.389 30.300 -0.335 0.000 1.025 358 R HN 0.143 nan 8.270 nan 0.000 0.495 359 N N -0.318 118.378 118.700 -0.007 0.000 2.776 359 N HA -0.221 4.520 4.740 0.000 0.000 0.249 359 N C -1.079 174.362 175.510 -0.116 0.000 1.111 359 N CA 0.919 53.935 53.050 -0.057 0.000 0.711 359 N CB -1.582 36.835 38.487 -0.117 0.000 1.065 359 N HN 0.282 nan 8.380 nan 0.000 0.556 360 Y N 0.034 120.288 120.300 -0.077 0.000 2.602 360 Y HA 0.745 5.295 4.550 0.000 0.000 0.330 360 Y C 1.131 177.035 175.900 0.007 0.000 1.114 360 Y CA -0.969 57.103 58.100 -0.046 0.000 1.182 360 Y CB 1.283 39.702 38.460 -0.070 0.000 1.305 360 Y HN 0.085 nan 8.280 nan 0.000 0.502 361 I N -2.096 118.603 120.570 0.216 0.000 2.865 361 I HA 0.413 4.583 4.170 0.000 0.000 0.302 361 I C -0.132 176.101 176.117 0.193 0.000 1.140 361 I CA -0.763 60.649 61.300 0.187 0.000 1.021 361 I CB 2.542 40.629 38.000 0.145 0.000 1.233 361 I HN 0.669 nan 8.210 nan 0.000 0.427 362 H N 4.126 123.262 119.070 0.111 0.000 2.406 362 H HA 0.269 4.825 4.556 0.000 0.000 0.304 362 H C 0.760 176.104 175.328 0.027 0.000 1.042 362 H CA 1.378 57.473 56.048 0.077 0.000 1.360 362 H CB 0.604 30.390 29.762 0.041 0.000 1.448 362 H HN 0.810 nan 8.280 nan 0.000 0.553 363 R N -0.578 120.047 120.500 0.208 0.000 3.884 363 R HA -0.167 4.173 4.340 0.000 0.000 0.464 363 R C -0.373 176.041 176.300 0.189 0.000 0.963 363 R CA 1.335 57.491 56.100 0.093 0.000 1.408 363 R CB -1.405 28.720 30.300 -0.292 0.000 2.054 363 R HN 0.303 nan 8.270 nan 0.000 0.522 364 D N 0.433 121.045 120.400 0.354 0.000 2.819 364 D HA 0.135 4.775 4.640 0.000 0.000 0.326 364 D C -0.929 175.520 176.300 0.249 0.000 1.408 364 D CA -0.376 53.785 54.000 0.269 0.000 0.811 364 D CB 0.302 41.180 40.800 0.130 0.000 1.148 364 D HN -0.001 nan 8.370 nan 0.000 0.457 365 L N 2.693 124.044 121.223 0.213 0.000 2.456 365 L HA 0.344 4.684 4.340 0.000 0.000 0.277 365 L C 0.010 176.926 176.870 0.077 0.000 1.124 365 L CA 0.595 55.435 54.840 -0.001 0.000 0.880 365 L CB -0.296 41.819 42.059 0.092 0.000 1.192 365 L HN 0.207 nan 8.230 nan 0.000 0.463 366 R N 3.599 124.072 120.500 -0.045 0.000 2.690 366 R HA 0.632 4.972 4.340 0.000 0.000 0.269 366 R C 0.116 176.379 176.300 -0.062 0.000 1.037 366 R CA -0.339 55.707 56.100 -0.090 0.000 0.877 366 R CB 0.400 30.342 30.300 -0.597 0.000 1.255 366 R HN 0.330 nan 8.270 nan 0.000 0.467 367 A N 1.216 124.052 122.820 0.026 0.000 1.986 367 A HA -0.160 4.160 4.320 0.000 0.000 0.220 367 A C 2.127 179.694 177.584 -0.028 0.000 1.171 367 A CA 2.271 54.321 52.037 0.022 0.000 0.640 367 A CB -0.874 18.177 19.000 0.083 0.000 0.811 367 A HN 0.873 nan 8.150 nan 0.000 0.451 368 A N -0.474 122.297 122.820 -0.082 0.000 2.070 368 A HA -0.100 4.220 4.320 0.000 0.000 0.220 368 A C 1.403 178.934 177.584 -0.087 0.000 1.159 368 A CA 1.421 53.406 52.037 -0.086 0.000 0.656 368 A CB -0.322 18.596 19.000 -0.137 0.000 0.800 368 A HN 0.502 nan 8.150 nan 0.000 0.453 369 N N -0.073 118.563 118.700 -0.107 0.000 2.273 369 N HA 0.218 4.958 4.740 0.000 0.000 0.231 369 N C -0.796 174.637 175.510 -0.129 0.000 1.134 369 N CA 0.124 53.107 53.050 -0.112 0.000 0.856 369 N CB 0.679 39.104 38.487 -0.104 0.000 1.068 369 N HN 0.219 nan 8.380 nan 0.000 0.510 370 I N 1.653 122.167 120.570 -0.093 0.000 2.389 370 I HA 0.363 4.533 4.170 0.000 0.000 0.288 370 I C 0.093 176.165 176.117 -0.075 0.000 0.999 370 I CA -0.575 60.675 61.300 -0.084 0.000 1.129 370 I CB 1.597 39.566 38.000 -0.052 0.000 1.288 370 I HN -0.210 nan 8.210 nan 0.000 0.444 371 L N 6.018 127.188 121.223 -0.088 0.000 2.334 371 L HA 0.643 4.984 4.340 0.000 0.000 0.275 371 L C -0.307 176.478 176.870 -0.142 0.000 1.036 371 L CA -1.018 53.755 54.840 -0.110 0.000 0.807 371 L CB 2.045 44.034 42.059 -0.117 0.000 1.231 371 L HN 0.186 nan 8.230 nan 0.000 0.438 372 V N 0.788 120.581 119.914 -0.203 0.000 2.459 372 V HA 0.352 4.472 4.120 0.000 0.000 0.295 372 V C 0.309 176.221 176.094 -0.303 0.000 1.029 372 V CA -0.595 61.528 62.300 -0.295 0.000 0.874 372 V CB 1.681 33.195 31.823 -0.516 0.000 0.985 372 V HN 0.951 nan 8.190 nan 0.000 0.438 373 S N 2.325 117.874 115.700 -0.251 0.000 2.661 373 S HA 0.158 4.628 4.470 0.000 0.000 0.265 373 S C 1.003 175.484 174.600 -0.198 0.000 1.225 373 S CA 0.090 58.172 58.200 -0.197 0.000 0.986 373 S CB 0.870 63.994 63.200 -0.127 0.000 1.008 373 S HN 0.870 nan 8.310 nan 0.000 0.565 374 D N -0.270 120.058 120.400 -0.119 0.000 2.310 374 D HA -0.125 4.515 4.640 0.000 0.000 0.212 374 D C 1.368 177.631 176.300 -0.061 0.000 0.965 374 D CA 1.443 55.399 54.000 -0.074 0.000 0.879 374 D CB -0.811 39.980 40.800 -0.015 0.000 0.921 374 D HN 0.683 nan 8.370 nan 0.000 0.510 375 T N -1.903 112.610 114.554 -0.069 0.000 3.145 375 T HA 0.296 4.646 4.350 0.000 0.000 0.255 375 T C 0.860 175.519 174.700 -0.069 0.000 1.039 375 T CA -0.566 61.506 62.100 -0.046 0.000 0.928 375 T CB -0.204 68.647 68.868 -0.029 0.000 1.029 375 T HN -0.010 nan 8.240 nan 0.000 0.554 376 L N 1.709 122.851 121.223 -0.136 0.000 3.608 376 L HA -0.153 4.187 4.340 0.000 0.000 0.422 376 L C 0.607 177.396 176.870 -0.135 0.000 1.260 376 L CA 0.749 55.483 54.840 -0.175 0.000 0.889 376 L CB -2.901 39.115 42.059 -0.070 0.000 1.821 376 L HN 0.794 nan 8.230 nan 0.000 0.884 377 S N -2.793 112.826 115.700 -0.136 0.000 2.578 377 S HA 0.858 5.328 4.470 0.000 0.000 0.301 377 S C 0.083 174.611 174.600 -0.120 0.000 1.091 377 S CA -0.712 57.425 58.200 -0.105 0.000 1.032 377 S CB 2.472 65.626 63.200 -0.076 0.000 1.064 377 S HN 0.242 nan 8.310 nan 0.000 0.508 378 C N 1.481 120.726 119.300 -0.092 0.000 2.454 378 C HA 0.792 5.252 4.460 0.000 0.000 0.336 378 C C -0.048 174.908 174.990 -0.056 0.000 1.189 378 C CA -0.759 58.209 59.018 -0.083 0.000 1.877 378 C CB 0.950 28.652 27.740 -0.064 0.000 2.348 378 C HN 0.925 nan 8.230 nan 0.000 0.508 379 K N 1.728 122.096 120.400 -0.054 0.000 2.498 379 K HA 0.517 4.837 4.320 0.000 0.000 0.254 379 K C -1.231 175.349 176.600 -0.033 0.000 0.933 379 K CA -0.600 55.672 56.287 -0.024 0.000 0.806 379 K CB 1.696 34.191 32.500 -0.007 0.000 1.301 379 K HN 0.418 nan 8.250 nan 0.000 0.432 380 I N 2.116 122.680 120.570 -0.010 0.000 2.588 380 I HA 0.259 4.429 4.170 0.000 0.000 0.283 380 I C 0.616 176.670 176.117 -0.105 0.000 1.119 380 I CA 0.213 61.463 61.300 -0.084 0.000 1.419 380 I CB 0.404 38.375 38.000 -0.048 0.000 1.394 380 I HN 0.770 nan 8.210 nan 0.000 0.562 381 A N 4.443 127.089 122.820 -0.290 0.000 2.470 381 A HA 0.561 4.881 4.320 0.000 0.000 0.271 381 A C -0.330 176.919 177.584 -0.559 0.000 1.269 381 A CA -0.477 51.354 52.037 -0.343 0.000 0.828 381 A CB 0.695 19.613 19.000 -0.136 0.000 1.374 381 A HN 0.730 nan 8.150 nan 0.000 0.454 382 D N -1.373 118.811 120.400 -0.359 0.000 3.478 382 D HA -0.156 4.484 4.640 0.000 0.000 0.219 382 D C -0.757 175.252 176.300 -0.485 0.000 1.143 382 D CA 0.711 54.551 54.000 -0.267 0.000 1.047 382 D CB -0.867 39.854 40.800 -0.132 0.000 0.820 382 D HN 0.411 nan 8.370 nan 0.000 0.393 383 F N 0.771 120.645 119.950 -0.127 0.000 2.660 383 F HA 0.310 4.837 4.527 0.000 0.000 0.297 383 F C 2.264 177.924 175.800 -0.233 0.000 1.132 383 F CA 0.094 57.943 58.000 -0.252 0.000 1.372 383 F CB 0.450 39.346 39.000 -0.174 0.000 1.003 383 F HN 0.368 nan 8.300 nan 0.000 0.524 384 G N 0.553 109.291 108.800 -0.103 0.000 2.469 384 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 384 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 384 G C 1.504 176.345 174.900 -0.100 0.000 1.150 384 G CA 0.826 45.869 45.100 -0.094 0.000 0.763 384 G HN 0.413 nan 8.290 nan 0.000 0.561 385 L N 0.668 121.807 121.223 -0.140 0.000 2.607 385 L HA 0.386 4.726 4.340 0.000 0.000 0.228 385 L C 1.701 178.483 176.870 -0.147 0.000 1.123 385 L CA -0.380 54.385 54.840 -0.125 0.000 0.890 385 L CB -0.036 41.963 42.059 -0.099 0.000 1.103 385 L HN 0.219 nan 8.230 nan 0.000 0.468 386 A N 1.237 123.968 122.820 -0.149 0.000 2.520 386 A HA 0.412 4.732 4.320 0.000 0.000 0.235 386 A C 0.113 177.715 177.584 0.031 0.000 1.065 386 A CA 0.370 52.380 52.037 -0.046 0.000 0.764 386 A CB 0.192 19.233 19.000 0.069 0.000 1.002 386 A HN 0.243 nan 8.150 nan 0.000 0.502 387 R N 0.575 121.128 120.500 0.088 0.000 2.604 387 R HA 0.329 4.669 4.340 0.000 0.000 0.270 387 R C -1.679 174.600 176.300 -0.034 0.000 1.052 387 R CA -0.953 55.170 56.100 0.038 0.000 0.902 387 R CB 1.381 31.657 30.300 -0.039 0.000 1.233 387 R HN 0.646 nan 8.270 nan 0.000 0.455 388 L N 2.899 123.966 121.223 -0.260 0.000 2.361 388 L HA 0.318 4.658 4.340 0.000 0.000 0.278 388 L C -0.488 176.170 176.870 -0.353 0.000 1.113 388 L CA -0.157 54.243 54.840 -0.734 0.000 0.849 388 L CB 0.254 41.864 42.059 -0.748 0.000 1.155 388 L HN 0.429 nan 8.230 nan 0.000 0.452 389 I N 5.143 125.531 120.570 -0.304 0.000 2.301 389 I HA 0.192 4.362 4.170 0.000 0.000 0.292 389 I C 1.118 177.148 176.117 -0.144 0.000 1.046 389 I CA 0.365 61.575 61.300 -0.149 0.000 1.282 389 I CB 0.972 38.929 38.000 -0.072 0.000 1.409 389 I HN 0.759 nan 8.210 nan 0.000 0.484 390 E N 2.920 123.053 120.200 -0.111 0.000 2.122 390 E HA 0.013 4.363 4.350 0.000 0.000 0.190 390 E C 0.032 176.597 176.600 -0.058 0.000 0.977 390 E CA 0.702 57.048 56.400 -0.089 0.000 0.820 390 E CB 0.324 29.979 29.700 -0.076 0.000 0.770 390 E HN 0.579 nan 8.360 nan 0.000 0.462 391 D N -0.812 119.563 120.400 -0.042 0.000 2.467 391 D HA 0.067 4.707 4.640 0.000 0.000 0.245 391 D C 0.437 176.726 176.300 -0.018 0.000 1.038 391 D CA -0.512 53.472 54.000 -0.026 0.000 1.038 391 D CB 1.102 41.891 40.800 -0.018 0.000 1.278 391 D HN -0.144 nan 8.370 nan 0.000 0.564 392 N N 0.287 118.982 118.700 -0.008 0.000 2.133 392 N HA -0.192 4.548 4.740 0.000 0.000 0.193 392 N C 0.060 175.581 175.510 0.018 0.000 1.012 392 N CA 1.598 54.651 53.050 0.004 0.000 0.871 392 N CB 0.414 38.904 38.487 0.005 0.000 1.011 392 N HN 0.569 nan 8.380 nan 0.000 0.435 396 A N 2.562 125.524 122.820 0.236 0.000 2.292 396 A HA 0.839 5.159 4.320 0.000 0.000 0.265 396 A C 0.951 178.653 177.584 0.196 0.000 1.133 396 A CA -0.150 52.033 52.037 0.242 0.000 0.807 396 A CB 0.095 19.361 19.000 0.443 0.000 1.102 396 A HN 1.203 nan 8.150 nan 0.000 0.502 397 R N -0.082 120.525 120.500 0.177 0.000 2.390 397 R HA 0.309 4.649 4.340 0.000 0.000 0.291 397 R C 0.684 177.064 176.300 0.132 0.000 1.070 397 R CA 0.089 56.261 56.100 0.119 0.000 1.014 397 R CB -0.565 29.781 30.300 0.077 0.000 1.007 397 R HN 0.835 nan 8.270 nan 0.000 0.466 398 E N 1.815 122.075 120.200 0.100 0.000 2.208 398 E HA -0.162 4.189 4.350 0.000 0.000 0.202 398 E C 1.984 178.631 176.600 0.079 0.000 1.014 398 E CA 2.117 58.572 56.400 0.092 0.000 0.819 398 E CB -0.140 29.599 29.700 0.065 0.000 0.735 398 E HN 0.906 nan 8.360 nan 0.000 0.469 399 G N 0.400 109.234 108.800 0.058 0.000 2.683 399 G HA2 0.144 4.104 3.960 0.000 0.000 0.213 399 G HA3 0.144 4.104 3.960 0.000 0.000 0.213 399 G C 0.662 175.562 174.900 0.000 0.000 1.142 399 G CA 0.332 45.449 45.100 0.028 0.000 0.793 399 G HN 0.328 nan 8.290 nan 0.000 0.534 400 A N 0.219 123.051 122.820 0.020 0.000 2.567 400 A HA 0.522 4.842 4.320 0.000 0.000 0.240 400 A C 0.626 178.062 177.584 -0.247 0.000 1.053 400 A CA 0.849 52.816 52.037 -0.116 0.000 0.755 400 A CB -0.189 18.861 19.000 0.084 0.000 0.978 400 A HN 0.731 nan 8.150 nan 0.000 0.507 401 K N 1.693 121.767 120.400 -0.544 0.000 2.259 401 K HA 0.808 5.128 4.320 0.000 0.000 0.249 401 K C -1.010 175.116 176.600 -0.789 0.000 0.942 401 K CA -0.436 55.613 56.287 -0.397 0.000 0.816 401 K CB 1.134 33.534 32.500 -0.166 0.000 1.155 401 K HN 0.689 nan 8.250 nan 0.000 0.428 402 F N 0.148 120.167 119.950 0.115 0.000 2.613 402 F HA 0.497 5.024 4.527 0.000 0.000 0.314 402 F C -2.206 173.687 175.800 0.154 0.000 1.075 402 F CA -2.562 55.526 58.000 0.147 0.000 0.945 402 F CB 2.201 41.340 39.000 0.232 0.000 1.310 402 F HN 0.306 nan 8.300 nan 0.000 0.467 403 P HA 0.085 nan 4.420 nan 0.000 0.257 403 P C 0.971 178.502 177.300 0.386 0.000 1.189 403 P CA 0.216 63.536 63.100 0.366 0.000 0.780 403 P CB 0.238 32.182 31.700 0.406 0.000 0.772 404 I N 3.351 124.081 120.570 0.267 0.000 2.163 404 I HA -0.237 3.933 4.170 0.000 0.000 0.243 404 I C 1.782 177.991 176.117 0.154 0.000 1.085 404 I CA 1.777 63.173 61.300 0.159 0.000 1.347 404 I CB -0.756 37.282 38.000 0.064 0.000 1.044 404 I HN 0.449 nan 8.210 nan 0.000 0.408 405 K N -0.784 119.727 120.400 0.185 0.000 2.283 405 K HA -0.171 4.149 4.320 0.000 0.000 0.202 405 K C 1.908 178.563 176.600 0.091 0.000 1.048 405 K CA 1.090 57.420 56.287 0.072 0.000 0.948 405 K CB -0.029 32.391 32.500 -0.132 0.000 0.742 405 K HN 0.441 nan 8.250 nan 0.000 0.458 406 W N 1.197 122.664 121.300 0.278 0.000 3.013 406 W HA 0.100 4.760 4.660 0.000 0.000 0.280 406 W C 0.151 176.874 176.519 0.339 0.000 1.249 406 W CA 0.077 57.614 57.345 0.321 0.000 1.577 406 W CB 0.402 30.016 29.460 0.256 0.000 1.057 406 W HN -0.172 nan 8.180 nan 0.000 0.613 407 T N 1.386 116.177 114.554 0.395 0.000 2.845 407 T HA 0.506 4.856 4.350 0.000 0.000 0.288 407 T C 0.330 174.866 174.700 -0.272 0.000 0.980 407 T CA -0.396 61.794 62.100 0.150 0.000 1.071 407 T CB 2.045 70.999 68.868 0.143 0.000 0.941 407 T HN -0.039 nan 8.240 nan 0.000 0.487 408 A N 4.757 127.275 122.820 -0.504 0.000 2.483 408 A HA 0.338 4.658 4.320 0.000 0.000 0.238 408 A C -1.180 175.893 177.584 -0.850 0.000 1.070 408 A CA -1.083 50.297 52.037 -1.095 0.000 0.770 408 A CB -0.230 18.416 19.000 -0.589 0.000 1.008 408 A HN 0.545 nan 8.150 nan 0.000 0.497 409 P HA -0.260 nan 4.420 nan 0.000 0.215 409 P C 1.494 178.468 177.300 -0.544 0.000 1.163 409 P CA 1.845 64.572 63.100 -0.622 0.000 0.894 409 P CB 0.045 31.420 31.700 -0.542 0.000 0.791 410 E N 0.139 120.054 120.200 -0.475 0.000 2.118 410 E HA -0.216 4.134 4.350 0.000 0.000 0.195 410 E C 1.887 178.207 176.600 -0.468 0.000 0.992 410 E CA 1.960 58.125 56.400 -0.390 0.000 0.804 410 E CB -1.221 28.389 29.700 -0.149 0.000 0.741 410 E HN 0.177 nan 8.360 nan 0.000 0.458 411 A N 1.604 124.067 122.820 -0.595 0.000 1.897 411 A HA 0.000 4.320 4.320 0.000 0.000 0.215 411 A C 2.429 179.688 177.584 -0.543 0.000 1.181 411 A CA 1.162 52.675 52.037 -0.873 0.000 0.620 411 A CB -0.540 17.598 19.000 -1.436 0.000 0.821 411 A HN 0.251 nan 8.150 nan 0.000 0.443 412 I N -0.157 120.170 120.570 -0.405 0.000 2.315 412 I HA -0.244 3.926 4.170 0.000 0.000 0.248 412 I C 2.215 178.197 176.117 -0.224 0.000 1.117 412 I CA 1.452 62.630 61.300 -0.204 0.000 1.404 412 I CB -0.463 37.426 38.000 -0.186 0.000 1.071 412 I HN 0.451 nan 8.210 nan 0.000 0.419 413 N N -0.220 118.225 118.700 -0.424 0.000 2.197 413 N HA -0.115 4.625 4.740 0.000 0.000 0.184 413 N C 1.257 176.521 175.510 -0.410 0.000 1.030 413 N CA 1.028 53.756 53.050 -0.537 0.000 0.851 413 N CB 0.038 37.932 38.487 -0.989 0.000 1.003 413 N HN 0.218 nan 8.380 nan 0.000 0.430 414 Y N -0.503 119.738 120.300 -0.099 0.000 2.449 414 Y HA 0.368 4.918 4.550 0.000 0.000 0.254 414 Y C 1.601 177.475 175.900 -0.044 0.000 1.140 414 Y CA -0.307 57.754 58.100 -0.066 0.000 1.272 414 Y CB -0.015 38.400 38.460 -0.076 0.000 1.114 414 Y HN 0.070 nan 8.280 nan 0.000 0.525 415 G N 1.033 109.832 108.800 -0.002 0.000 2.155 415 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 415 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 415 G C 0.238 175.179 174.900 0.069 0.000 0.983 415 G CA 0.536 45.681 45.100 0.074 0.000 0.676 415 G HN 0.473 nan 8.290 nan 0.000 0.528 416 T N -1.154 113.357 114.554 -0.072 0.000 2.743 416 T HA 0.690 5.041 4.350 0.000 0.000 0.293 416 T C -0.326 174.244 174.700 -0.217 0.000 0.945 416 T CA -0.699 61.391 62.100 -0.017 0.000 1.030 416 T CB 1.354 70.242 68.868 0.033 0.000 0.912 416 T HN 0.261 nan 8.240 nan 0.000 0.483 417 F N 2.223 122.147 119.950 -0.043 0.000 2.495 417 F HA 0.689 5.217 4.527 0.000 0.000 0.327 417 F C 0.986 176.785 175.800 -0.002 0.000 1.103 417 F CA -0.538 57.434 58.000 -0.047 0.000 0.949 417 F CB 2.513 41.463 39.000 -0.084 0.000 1.142 417 F HN 0.934 nan 8.300 nan 0.000 0.457 418 T N -0.587 114.077 114.554 0.185 0.000 2.812 418 T HA 0.349 4.699 4.350 0.000 0.000 0.294 418 T C 0.391 175.200 174.700 0.181 0.000 1.159 418 T CA -0.633 61.552 62.100 0.142 0.000 1.008 418 T CB 1.197 70.117 68.868 0.085 0.000 1.289 418 T HN 0.416 nan 8.240 nan 0.000 0.514 419 I N 0.819 121.490 120.570 0.168 0.000 2.530 419 I HA -0.009 4.161 4.170 0.000 0.000 0.257 419 I C 1.915 178.173 176.117 0.235 0.000 1.179 419 I CA 1.455 62.896 61.300 0.235 0.000 1.440 419 I CB -0.506 37.622 38.000 0.214 0.000 1.087 419 I HN 0.534 nan 8.210 nan 0.000 0.440 420 K N 0.008 120.495 120.400 0.146 0.000 2.288 420 K HA 0.050 4.371 4.320 0.000 0.000 0.201 420 K C 2.147 178.853 176.600 0.177 0.000 1.048 420 K CA 1.043 57.396 56.287 0.110 0.000 0.956 420 K CB -0.396 32.149 32.500 0.074 0.000 0.746 420 K HN 0.334 nan 8.250 nan 0.000 0.461 421 S N 1.602 117.412 115.700 0.184 0.000 2.387 421 S HA -0.099 4.372 4.470 0.000 0.000 0.226 421 S C 1.331 176.136 174.600 0.343 0.000 1.026 421 S CA 1.107 59.419 58.200 0.188 0.000 0.972 421 S CB -0.110 63.154 63.200 0.106 0.000 0.814 421 S HN 0.267 nan 8.310 nan 0.000 0.477 422 D N 1.378 122.011 120.400 0.388 0.000 2.117 422 D HA -0.048 4.592 4.640 0.000 0.000 0.197 422 D C 2.041 178.697 176.300 0.592 0.000 0.987 422 D CA 0.663 54.966 54.000 0.504 0.000 0.829 422 D CB -0.509 40.612 40.800 0.535 0.000 0.961 422 D HN 0.167 nan 8.370 nan 0.000 0.460 423 V N 0.985 121.108 119.914 0.349 0.000 2.332 423 V HA -0.222 3.898 4.120 0.000 0.000 0.248 423 V C 2.179 178.447 176.094 0.291 0.000 1.055 423 V CA 1.404 63.710 62.300 0.009 0.000 1.038 423 V CB -0.462 31.200 31.823 -0.268 0.000 0.651 423 V HN 0.402 nan 8.190 nan 0.000 0.450 424 W N 1.055 122.479 121.300 0.207 0.000 2.355 424 W HA -0.194 4.466 4.660 0.000 0.000 0.309 424 W C 2.544 179.314 176.519 0.419 0.000 1.206 424 W CA 2.083 59.623 57.345 0.325 0.000 1.284 424 W CB -0.586 29.039 29.460 0.275 0.000 1.145 424 W HN 0.337 nan 8.180 nan 0.000 0.502 425 S N 0.800 116.941 115.700 0.735 0.000 2.383 425 S HA -0.242 4.228 4.470 0.000 0.000 0.229 425 S C 1.573 176.499 174.600 0.544 0.000 1.030 425 S CA 1.638 60.233 58.200 0.659 0.000 1.002 425 S CB -1.094 62.449 63.200 0.572 0.000 0.829 425 S HN 0.312 nan 8.310 nan 0.000 0.467 426 F N 2.644 122.814 119.950 0.367 0.000 2.126 426 F HA -0.056 4.471 4.527 0.000 0.000 0.299 426 F C 2.274 178.165 175.800 0.152 0.000 1.096 426 F CA 1.190 59.356 58.000 0.278 0.000 1.255 426 F CB -1.019 38.193 39.000 0.353 0.000 0.997 426 F HN 0.215 nan 8.300 nan 0.000 0.479 427 G N 1.071 109.925 108.800 0.091 0.000 2.446 427 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 427 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 427 G C 1.671 176.621 174.900 0.083 0.000 1.168 427 G CA 1.139 46.097 45.100 -0.236 0.000 0.771 427 G HN 0.354 nan 8.290 nan 0.000 0.551 428 I N 0.791 121.565 120.570 0.339 0.000 2.226 428 I HA -0.087 4.084 4.170 0.000 0.000 0.245 428 I C 2.688 178.864 176.117 0.099 0.000 1.100 428 I CA 0.733 62.139 61.300 0.176 0.000 1.374 428 I CB -1.178 36.840 38.000 0.030 0.000 1.057 428 I HN 0.191 nan 8.210 nan 0.000 0.413 429 L N 0.516 121.824 121.223 0.141 0.000 2.079 429 L HA -0.213 4.127 4.340 0.000 0.000 0.210 429 L C 2.570 179.380 176.870 -0.101 0.000 1.081 429 L CA 1.288 56.180 54.840 0.086 0.000 0.752 429 L CB -0.122 41.958 42.059 0.035 0.000 0.896 429 L HN 0.150 nan 8.230 nan 0.000 0.433 430 L N -0.484 120.573 121.223 -0.277 0.000 2.079 430 L HA -0.220 4.120 4.340 0.000 0.000 0.210 430 L C 2.719 179.526 176.870 -0.106 0.000 1.081 430 L CA 1.852 56.530 54.840 -0.269 0.000 0.752 430 L CB -1.051 40.797 42.059 -0.351 0.000 0.896 430 L HN 0.510 nan 8.230 nan 0.000 0.433 431 T N -3.474 111.056 114.554 -0.040 0.000 2.867 431 T HA -0.165 4.185 4.350 0.000 0.000 0.268 431 T C 1.573 176.264 174.700 -0.015 0.000 1.057 431 T CA 1.083 63.177 62.100 -0.009 0.000 1.136 431 T CB -0.195 68.665 68.868 -0.012 0.000 0.874 431 T HN 0.378 nan 8.240 nan 0.000 0.466 432 E N 0.687 120.896 120.200 0.014 0.000 2.106 432 E HA 0.026 4.376 4.350 0.000 0.000 0.192 432 E C 2.132 178.730 176.600 -0.003 0.000 0.984 432 E CA 1.038 57.471 56.400 0.055 0.000 0.806 432 E CB -0.258 29.533 29.700 0.152 0.000 0.750 432 E HN 0.569 nan 8.360 nan 0.000 0.458 433 I N 0.895 121.438 120.570 -0.046 0.000 2.163 433 I HA -0.219 3.951 4.170 0.000 0.000 0.240 433 I C 2.567 178.579 176.117 -0.175 0.000 1.081 433 I CA 1.014 62.253 61.300 -0.101 0.000 1.353 433 I CB -0.336 37.605 38.000 -0.097 0.000 1.054 433 I HN 0.083 nan 8.210 nan 0.000 0.407 434 V N -1.611 118.235 119.914 -0.113 0.000 2.970 434 V HA -0.100 4.021 4.120 0.000 0.000 0.260 434 V C 1.860 177.925 176.094 -0.048 0.000 1.100 434 V CA 1.797 64.040 62.300 -0.096 0.000 1.122 434 V CB -1.387 30.413 31.823 -0.037 0.000 0.721 434 V HN 0.596 nan 8.190 nan 0.000 0.483 435 T N -3.499 111.041 114.554 -0.023 0.000 3.134 435 T HA 0.218 4.568 4.350 0.000 0.000 0.260 435 T C 0.613 175.392 174.700 0.131 0.000 1.027 435 T CA 0.165 62.300 62.100 0.057 0.000 0.913 435 T CB -0.816 68.070 68.868 0.030 0.000 1.046 435 T HN 0.650 nan 8.240 nan 0.000 0.553 436 H N 1.125 120.196 119.070 0.003 0.000 2.692 436 H HA -0.192 4.364 4.556 0.000 0.000 0.316 436 H C 1.458 176.793 175.328 0.012 0.000 1.176 436 H CA 1.079 57.126 56.048 -0.002 0.000 1.142 436 H CB -1.705 28.042 29.762 -0.026 0.000 1.475 436 H HN 0.945 nan 8.280 nan 0.000 0.423 437 G N 0.058 108.907 108.800 0.082 0.000 2.141 437 G HA2 -0.317 3.643 3.960 0.000 0.000 0.231 437 G HA3 -0.317 3.643 3.960 0.000 0.000 0.231 437 G C 0.349 175.312 174.900 0.104 0.000 0.984 437 G CA 0.335 45.493 45.100 0.096 0.000 0.660 437 G HN 0.653 nan 8.290 nan 0.000 0.525 438 R N 0.170 120.721 120.500 0.085 0.000 2.594 438 R HA 0.494 4.834 4.340 0.000 0.000 0.272 438 R C 0.875 177.227 176.300 0.087 0.000 1.074 438 R CA -0.560 55.583 56.100 0.072 0.000 1.105 438 R CB 0.149 30.474 30.300 0.041 0.000 1.008 438 R HN 0.277 nan 8.270 nan 0.000 0.472 439 I N 6.692 127.318 120.570 0.094 0.000 2.618 439 I HA 0.065 4.235 4.170 0.000 0.000 0.284 439 I C -1.452 174.650 176.117 -0.025 0.000 1.146 439 I CA -1.543 59.819 61.300 0.104 0.000 1.425 439 I CB 0.787 38.861 38.000 0.125 0.000 1.383 439 I HN 0.530 nan 8.210 nan 0.000 0.562 440 P HA -0.090 nan 4.420 nan 0.000 0.269 440 P C -0.864 176.340 177.300 -0.160 0.000 1.217 440 P CA 0.074 62.975 63.100 -0.332 0.000 0.783 440 P CB 0.209 31.522 31.700 -0.644 0.000 0.898 441 Y N -3.050 117.150 120.300 -0.166 0.000 3.027 441 Y HA -0.151 4.399 4.550 0.000 0.000 0.195 441 Y C -1.750 174.103 175.900 -0.078 0.000 1.381 441 Y CA -0.194 57.831 58.100 -0.126 0.000 1.015 441 Y CB -3.065 35.310 38.460 -0.143 0.000 1.329 441 Y HN 0.406 nan 8.280 nan 0.000 0.462 442 P HA 0.144 nan 4.420 nan 0.000 0.261 442 P C 1.080 178.400 177.300 0.034 0.000 1.173 442 P CA 2.147 65.261 63.100 0.023 0.000 0.760 442 P CB 0.569 32.266 31.700 -0.004 0.000 0.783 443 G N 2.032 110.851 108.800 0.031 0.000 2.168 443 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 443 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 443 G C -0.017 174.900 174.900 0.027 0.000 0.997 443 G CA 0.004 45.120 45.100 0.025 0.000 0.708 443 G HN 0.471 nan 8.290 nan 0.000 0.520 444 M N 1.016 120.638 119.600 0.038 0.000 2.465 444 M HA 0.487 4.967 4.480 0.000 0.000 0.316 444 M C 0.769 177.071 176.300 0.005 0.000 1.121 444 M CA -0.367 54.945 55.300 0.019 0.000 0.934 444 M CB 2.149 34.761 32.600 0.021 0.000 1.692 444 M HN 0.319 nan 8.290 nan 0.000 0.444 445 T N -1.866 112.681 114.554 -0.012 0.000 2.847 445 T HA 0.308 4.658 4.350 0.000 0.000 0.279 445 T C 0.871 175.543 174.700 -0.047 0.000 0.984 445 T CA -0.775 61.317 62.100 -0.013 0.000 0.988 445 T CB 0.705 69.567 68.868 -0.009 0.000 1.040 445 T HN 0.576 nan 8.240 nan 0.000 0.528 446 N N 1.563 120.243 118.700 -0.034 0.000 2.104 446 N HA -0.019 4.721 4.740 0.000 0.000 0.190 446 N C -0.988 174.472 175.510 -0.084 0.000 1.024 446 N CA 1.153 54.166 53.050 -0.061 0.000 0.853 446 N CB -1.705 36.773 38.487 -0.016 0.000 1.008 446 N HN 0.558 nan 8.380 nan 0.000 0.424 447 P HA -0.071 nan 4.420 nan 0.000 0.217 447 P C 1.144 178.399 177.300 -0.075 0.000 1.150 447 P CA 1.210 64.275 63.100 -0.059 0.000 0.832 447 P CB 0.025 31.703 31.700 -0.037 0.000 0.787 448 E N -0.556 119.602 120.200 -0.071 0.000 2.110 448 E HA -0.109 4.241 4.350 0.000 0.000 0.193 448 E C 1.982 178.510 176.600 -0.121 0.000 0.988 448 E CA 0.965 57.323 56.400 -0.069 0.000 0.804 448 E CB -0.581 29.093 29.700 -0.043 0.000 0.745 448 E HN 0.033 nan 8.360 nan 0.000 0.458 449 V N 1.596 121.385 119.914 -0.208 0.000 2.295 449 V HA -0.274 3.846 4.120 0.000 0.000 0.246 449 V C 2.258 178.178 176.094 -0.290 0.000 1.049 449 V CA 1.602 63.660 62.300 -0.403 0.000 1.024 449 V CB -0.396 31.042 31.823 -0.641 0.000 0.648 449 V HN 0.274 nan 8.190 nan 0.000 0.447 450 I N -0.006 120.441 120.570 -0.204 0.000 2.226 450 I HA -0.298 3.872 4.170 0.000 0.000 0.245 450 I C 3.069 179.116 176.117 -0.116 0.000 1.100 450 I CA 1.884 63.093 61.300 -0.152 0.000 1.374 450 I CB -0.885 37.041 38.000 -0.125 0.000 1.057 450 I HN 0.473 nan 8.210 nan 0.000 0.413 451 Q N 1.120 120.860 119.800 -0.100 0.000 2.050 451 Q HA -0.275 4.065 4.340 0.000 0.000 0.202 451 Q C 1.864 177.811 176.000 -0.089 0.000 0.980 451 Q CA 2.357 58.111 55.803 -0.083 0.000 0.840 451 Q CB -1.344 27.356 28.738 -0.064 0.000 0.898 451 Q HN 0.573 nan 8.270 nan 0.000 0.424 452 N N 0.188 118.849 118.700 -0.066 0.000 2.120 452 N HA -0.029 4.711 4.740 0.000 0.000 0.188 452 N C 1.735 177.230 175.510 -0.025 0.000 1.024 452 N CA 1.430 54.470 53.050 -0.017 0.000 0.852 452 N CB -0.164 38.388 38.487 0.109 0.000 1.003 452 N HN 0.506 nan 8.380 nan 0.000 0.424 453 L N 0.870 122.076 121.223 -0.029 0.000 2.046 453 L HA -0.160 4.180 4.340 0.000 0.000 0.208 453 L C 1.918 178.785 176.870 -0.005 0.000 1.077 453 L CA 1.283 56.137 54.840 0.022 0.000 0.747 453 L CB -0.424 41.644 42.059 0.015 0.000 0.896 453 L HN 0.288 nan 8.230 nan 0.000 0.432 454 E N -0.077 120.088 120.200 -0.057 0.000 2.204 454 E HA -0.203 4.147 4.350 0.000 0.000 0.195 454 E C 2.170 178.718 176.600 -0.087 0.000 0.990 454 E CA 0.755 57.116 56.400 -0.064 0.000 0.821 454 E CB -0.036 29.618 29.700 -0.075 0.000 0.750 454 E HN 0.467 nan 8.360 nan 0.000 0.477 455 R N -0.676 119.729 120.500 -0.159 0.000 2.276 455 R HA 0.018 4.358 4.340 0.000 0.000 0.203 455 R C 1.389 177.559 176.300 -0.216 0.000 1.017 455 R CA 0.653 56.593 56.100 -0.267 0.000 1.010 455 R CB 0.375 30.340 30.300 -0.559 0.000 0.900 455 R HN 0.283 nan 8.270 nan 0.000 0.469 456 G N -0.691 108.059 108.800 -0.083 0.000 2.201 456 G HA2 -0.237 3.723 3.960 0.000 0.000 0.212 456 G HA3 -0.237 3.723 3.960 0.000 0.000 0.212 456 G C -0.143 174.867 174.900 0.182 0.000 0.994 456 G CA -0.491 44.636 45.100 0.044 0.000 0.644 456 G HN 0.100 nan 8.290 nan 0.000 0.508 457 Y N 0.952 121.283 120.300 0.052 0.000 2.330 457 Y HA 0.787 5.337 4.550 0.000 0.000 0.341 457 Y C 1.280 177.217 175.900 0.062 0.000 1.278 457 Y CA -0.810 57.325 58.100 0.058 0.000 1.453 457 Y CB 0.473 38.959 38.460 0.043 0.000 1.342 457 Y HN 0.117 nan 8.280 nan 0.000 0.590 458 R N 0.287 120.926 120.500 0.232 0.000 2.885 458 R HA 0.333 4.673 4.340 0.000 0.000 0.260 458 R C -0.625 175.711 176.300 0.060 0.000 1.107 458 R CA -1.478 54.668 56.100 0.078 0.000 0.978 458 R CB 1.357 31.716 30.300 0.099 0.000 1.227 458 R HN 0.772 nan 8.270 nan 0.000 0.473 459 M N 1.393 120.882 119.600 -0.185 0.000 2.250 459 M HA 0.006 4.486 4.480 0.000 0.000 0.337 459 M C -0.248 176.095 176.300 0.072 0.000 1.161 459 M CA 0.201 55.399 55.300 -0.170 0.000 1.088 459 M CB 0.537 32.751 32.600 -0.642 0.000 1.639 459 M HN 0.175 nan 8.290 nan 0.000 0.447 460 V N 6.331 126.251 119.914 0.011 0.000 2.740 460 V HA 0.037 4.157 4.120 0.000 0.000 0.303 460 V C 0.556 176.586 176.094 -0.106 0.000 1.054 460 V CA -0.017 62.264 62.300 -0.032 0.000 1.106 460 V CB 0.559 32.342 31.823 -0.067 0.000 0.957 460 V HN 0.813 nan 8.190 nan 0.000 0.486 461 R N 4.512 124.796 120.500 -0.359 0.000 2.488 461 R HA 0.065 4.405 4.340 0.000 0.000 0.317 461 R C -2.261 173.876 176.300 -0.272 0.000 0.941 461 R CA -0.892 54.828 56.100 -0.634 0.000 1.076 461 R CB -0.308 29.534 30.300 -0.763 0.000 0.917 461 R HN 0.516 nan 8.270 nan 0.000 0.407 462 P HA -0.036 nan 4.420 nan 0.000 0.269 462 P C -0.729 176.516 177.300 -0.092 0.000 1.215 462 P CA -0.085 62.962 63.100 -0.088 0.000 0.780 462 P CB 0.523 32.202 31.700 -0.036 0.000 0.898 463 D N 2.354 122.717 120.400 -0.063 0.000 2.488 463 D HA -0.050 4.590 4.640 0.000 0.000 0.238 463 D C 0.705 176.982 176.300 -0.039 0.000 1.138 463 D CA 0.651 54.620 54.000 -0.053 0.000 0.873 463 D CB -0.198 40.581 40.800 -0.034 0.000 1.183 463 D HN 0.374 nan 8.370 nan 0.000 0.458 464 N N -0.025 118.649 118.700 -0.043 0.000 2.708 464 N HA -0.217 4.523 4.740 0.000 0.000 0.249 464 N C -0.379 175.114 175.510 -0.028 0.000 1.097 464 N CA 0.415 53.448 53.050 -0.030 0.000 0.710 464 N CB -1.632 36.851 38.487 -0.007 0.000 1.032 464 N HN 0.399 nan 8.380 nan 0.000 0.551 465 C N 1.664 120.934 119.300 -0.049 0.000 2.285 465 C HA 0.398 4.858 4.460 0.000 0.000 0.335 465 C C -1.776 173.191 174.990 -0.039 0.000 1.267 465 C CA -1.624 57.373 59.018 -0.034 0.000 1.762 465 C CB -0.165 27.556 27.740 -0.030 0.000 2.365 465 C HN 0.185 nan 8.230 nan 0.000 0.527 466 P HA 0.063 nan 4.420 nan 0.000 0.264 466 P C 0.559 177.837 177.300 -0.037 0.000 1.183 466 P CA 0.557 63.620 63.100 -0.061 0.000 0.763 466 P CB 0.551 32.192 31.700 -0.097 0.000 0.807 467 E N 2.701 122.878 120.200 -0.039 0.000 2.118 467 E HA -0.233 4.117 4.350 0.000 0.000 0.195 467 E C 1.235 177.849 176.600 0.022 0.000 0.992 467 E CA 1.710 58.123 56.400 0.022 0.000 0.804 467 E CB -0.266 29.436 29.700 0.003 0.000 0.741 467 E HN 0.509 nan 8.360 nan 0.000 0.458 468 E N -0.446 119.692 120.200 -0.105 0.000 2.110 468 E HA -0.177 4.173 4.350 0.000 0.000 0.193 468 E C 1.984 178.567 176.600 -0.028 0.000 0.988 468 E CA 1.042 57.344 56.400 -0.163 0.000 0.804 468 E CB -0.175 29.181 29.700 -0.574 0.000 0.745 468 E HN 0.216 nan 8.360 nan 0.000 0.458 469 L N 0.121 121.317 121.223 -0.045 0.000 2.056 469 L HA -0.158 4.182 4.340 0.000 0.000 0.207 469 L C 2.199 179.107 176.870 0.064 0.000 1.078 469 L CA 1.553 56.459 54.840 0.111 0.000 0.749 469 L CB -0.516 41.581 42.059 0.064 0.000 0.901 469 L HN 0.108 nan 8.230 nan 0.000 0.433 470 Y N -0.046 120.218 120.300 -0.059 0.000 2.181 470 Y HA -0.256 4.294 4.550 0.000 0.000 0.288 470 Y C 2.485 178.324 175.900 -0.101 0.000 1.146 470 Y CA 1.846 59.899 58.100 -0.078 0.000 1.164 470 Y CB -0.203 38.233 38.460 -0.040 0.000 0.982 470 Y HN 0.303 nan 8.280 nan 0.000 0.515 471 Q N -0.454 119.294 119.800 -0.087 0.000 2.224 471 Q HA -0.120 4.220 4.340 0.000 0.000 0.203 471 Q C 2.301 178.200 176.000 -0.169 0.000 0.970 471 Q CA 1.036 56.749 55.803 -0.150 0.000 0.865 471 Q CB -0.563 28.172 28.738 -0.006 0.000 0.922 471 Q HN 0.512 nan 8.270 nan 0.000 0.445 472 L N -0.136 121.032 121.223 -0.092 0.000 2.109 472 L HA -0.050 4.290 4.340 0.000 0.000 0.207 472 L C 2.087 178.761 176.870 -0.327 0.000 1.086 472 L CA 1.335 56.122 54.840 -0.089 0.000 0.760 472 L CB -0.324 41.767 42.059 0.054 0.000 0.910 472 L HN 0.133 nan 8.230 nan 0.000 0.437 473 M N -1.118 118.169 119.600 -0.522 0.000 2.080 473 M HA -0.221 4.259 4.480 0.000 0.000 0.260 473 M C 2.312 177.732 176.300 -1.467 0.000 1.068 473 M CA 1.708 56.359 55.300 -1.083 0.000 1.109 473 M CB -0.444 31.458 32.600 -1.163 0.000 1.342 473 M HN 0.142 nan 8.290 nan 0.000 0.405 474 R N 0.409 120.329 120.500 -0.967 0.000 2.127 474 R HA -0.106 4.234 4.340 0.000 0.000 0.238 474 R C 2.126 178.198 176.300 -0.380 0.000 1.134 474 R CA 1.175 56.938 56.100 -0.560 0.000 0.975 474 R CB -0.658 29.415 30.300 -0.378 0.000 0.865 474 R HN 0.435 nan 8.270 nan 0.000 0.447 475 L N -0.113 120.902 121.223 -0.345 0.000 2.083 475 L HA -0.225 4.115 4.340 0.000 0.000 0.209 475 L C 2.487 179.217 176.870 -0.234 0.000 1.083 475 L CA 1.059 55.774 54.840 -0.209 0.000 0.752 475 L CB -0.531 41.450 42.059 -0.130 0.000 0.899 475 L HN 0.316 nan 8.230 nan 0.000 0.433 476 C N -1.228 117.824 119.300 -0.414 0.000 2.432 476 C HA -0.126 4.334 4.460 0.000 0.000 0.282 476 C C 1.809 176.629 174.990 -0.283 0.000 1.388 476 C CA -0.083 58.713 59.018 -0.369 0.000 1.777 476 C CB -1.000 26.432 27.740 -0.513 0.000 1.882 476 C HN 0.648 nan 8.230 nan 0.000 0.520 477 W N 1.350 122.401 121.300 -0.415 0.000 3.194 477 W HA 0.320 4.980 4.660 0.000 0.000 0.408 477 W C 0.622 177.044 176.519 -0.162 0.000 1.072 477 W CA -1.141 55.754 57.345 -0.750 0.000 1.953 477 W CB -0.916 27.936 29.460 -1.013 0.000 1.091 477 W HN 0.333 nan 8.180 nan 0.000 0.699 478 K N 1.005 121.503 120.400 0.164 0.000 2.355 478 K HA -0.038 4.282 4.320 0.000 0.000 0.270 478 K C 1.312 178.086 176.600 0.291 0.000 1.003 478 K CA 0.073 56.467 56.287 0.178 0.000 0.957 478 K CB 1.240 33.789 32.500 0.081 0.000 0.939 478 K HN -0.193 nan 8.250 nan 0.000 0.482 479 E N 2.754 123.088 120.200 0.224 0.000 2.048 479 E HA -0.214 4.136 4.350 0.000 0.000 0.202 479 E C -0.193 176.494 176.600 0.144 0.000 1.021 479 E CA 1.707 58.222 56.400 0.192 0.000 0.825 479 E CB 0.232 30.003 29.700 0.119 0.000 0.756 479 E HN 0.324 nan 8.360 nan 0.000 0.454 480 R N 0.200 120.762 120.500 0.105 0.000 2.298 480 R HA 0.120 4.461 4.340 0.000 0.000 0.310 480 R C -1.870 174.478 176.300 0.081 0.000 1.068 480 R CA -1.359 54.785 56.100 0.074 0.000 0.957 480 R CB 0.642 30.970 30.300 0.046 0.000 1.003 480 R HN 0.165 nan 8.270 nan 0.000 0.454 481 P HA -0.266 nan 4.420 nan 0.000 0.216 481 P C 1.020 178.345 177.300 0.043 0.000 1.153 481 P CA 1.313 64.456 63.100 0.070 0.000 0.858 481 P CB 0.168 31.895 31.700 0.046 0.000 0.789 482 E N -0.508 119.707 120.200 0.025 0.000 2.265 482 E HA -0.203 4.147 4.350 0.000 0.000 0.196 482 E C 0.749 177.342 176.600 -0.011 0.000 0.996 482 E CA 1.259 57.662 56.400 0.004 0.000 0.832 482 E CB -0.953 28.747 29.700 0.000 0.000 0.756 482 E HN 0.299 nan 8.360 nan 0.000 0.491 483 D N 0.988 121.389 120.400 0.001 0.000 2.347 483 D HA 0.041 4.681 4.640 0.000 0.000 0.213 483 D C 0.376 176.652 176.300 -0.040 0.000 0.985 483 D CA 0.191 54.179 54.000 -0.019 0.000 0.879 483 D CB 0.081 40.882 40.800 0.001 0.000 0.919 483 D HN 0.171 nan 8.370 nan 0.000 0.526 484 R N 1.768 122.256 120.500 -0.020 0.000 2.594 484 R HA 0.217 4.557 4.340 0.000 0.000 0.272 484 R C -2.059 174.174 176.300 -0.112 0.000 1.074 484 R CA -1.155 54.917 56.100 -0.048 0.000 1.105 484 R CB 0.215 30.520 30.300 0.007 0.000 1.008 484 R HN 0.044 nan 8.270 nan 0.000 0.472 485 P HA -0.003 nan 4.420 nan 0.000 0.274 485 P C -0.394 176.796 177.300 -0.183 0.000 1.256 485 P CA -0.322 62.663 63.100 -0.192 0.000 0.795 485 P CB 0.538 32.160 31.700 -0.129 0.000 1.038 486 T N -2.634 111.850 114.554 -0.118 0.000 2.849 486 T HA 0.252 4.602 4.350 0.000 0.000 0.284 486 T C 1.015 175.641 174.700 -0.123 0.000 1.004 486 T CA -0.247 61.799 62.100 -0.090 0.000 1.021 486 T CB -0.010 68.864 68.868 0.010 0.000 1.013 486 T HN 0.113 nan 8.240 nan 0.000 0.527 487 F N 0.204 120.125 119.950 -0.047 0.000 2.259 487 F HA 0.089 4.616 4.527 0.000 0.000 0.298 487 F C 2.294 178.028 175.800 -0.109 0.000 1.088 487 F CA 1.052 58.967 58.000 -0.140 0.000 1.358 487 F CB -0.518 38.378 39.000 -0.173 0.000 1.040 487 F HN 0.691 nan 8.300 nan 0.000 0.505 488 D N -1.066 119.409 120.400 0.125 0.000 2.144 488 D HA -0.265 4.375 4.640 0.000 0.000 0.199 488 D C 2.140 178.466 176.300 0.042 0.000 0.984 488 D CA 1.146 55.189 54.000 0.070 0.000 0.834 488 D CB -0.287 40.557 40.800 0.073 0.000 0.955 488 D HN 0.323 nan 8.370 nan 0.000 0.465 489 Y N 0.802 121.068 120.300 -0.058 0.000 2.114 489 Y HA -0.135 4.415 4.550 0.000 0.000 0.284 489 Y C 2.025 177.857 175.900 -0.113 0.000 1.143 489 Y CA 1.530 59.580 58.100 -0.083 0.000 1.135 489 Y CB -0.481 37.921 38.460 -0.095 0.000 0.980 489 Y HN -0.005 nan 8.280 nan 0.000 0.499 490 L N 0.179 121.336 121.223 -0.110 0.000 2.013 490 L HA -0.294 4.046 4.340 0.000 0.000 0.212 490 L C 2.829 179.564 176.870 -0.226 0.000 1.073 490 L CA 2.003 56.721 54.840 -0.204 0.000 0.753 490 L CB -0.676 41.275 42.059 -0.180 0.000 0.890 490 L HN 0.209 nan 8.230 nan 0.000 0.432 491 R N 0.310 120.724 120.500 -0.145 0.000 2.080 491 R HA -0.216 4.124 4.340 0.000 0.000 0.236 491 R C 2.612 178.820 176.300 -0.154 0.000 1.137 491 R CA 2.153 58.188 56.100 -0.109 0.000 0.943 491 R CB -0.340 29.928 30.300 -0.054 0.000 0.846 491 R HN 0.504 nan 8.270 nan 0.000 0.431 492 S N -0.080 115.505 115.700 -0.192 0.000 2.359 492 S HA -0.130 4.340 4.470 0.000 0.000 0.224 492 S C 2.119 176.534 174.600 -0.309 0.000 1.035 492 S CA 1.693 59.769 58.200 -0.206 0.000 1.018 492 S CB -0.787 62.297 63.200 -0.193 0.000 0.876 492 S HN 0.201 nan 8.310 nan 0.000 0.448 493 V N 2.268 121.865 119.914 -0.528 0.000 2.295 493 V HA -0.100 4.020 4.120 0.000 0.000 0.246 493 V C 2.643 178.266 176.094 -0.784 0.000 1.049 493 V CA 1.884 63.760 62.300 -0.707 0.000 1.024 493 V CB -0.910 30.364 31.823 -0.914 0.000 0.648 493 V HN 0.462 nan 8.190 nan 0.000 0.447 494 L N -0.381 120.520 121.223 -0.536 0.000 2.131 494 L HA -0.201 4.139 4.340 0.000 0.000 0.210 494 L C 2.563 179.410 176.870 -0.039 0.000 1.092 494 L CA 1.589 56.258 54.840 -0.285 0.000 0.759 494 L CB -0.564 41.455 42.059 -0.067 0.000 0.903 494 L HN 0.404 nan 8.230 nan 0.000 0.435 495 E N -0.223 119.953 120.200 -0.040 0.000 2.150 495 E HA -0.203 4.147 4.350 0.000 0.000 0.193 495 E C 1.600 178.275 176.600 0.124 0.000 0.985 495 E CA 1.018 57.485 56.400 0.111 0.000 0.814 495 E CB 0.059 29.794 29.700 0.058 0.000 0.752 495 E HN 0.462 nan 8.360 nan 0.000 0.466 496 D N -0.050 120.355 120.400 0.009 0.000 2.123 496 D HA -0.104 4.537 4.640 0.000 0.000 0.200 496 D C 1.658 178.090 176.300 0.220 0.000 0.976 496 D CA 0.672 54.707 54.000 0.059 0.000 0.831 496 D CB -0.129 40.671 40.800 0.001 0.000 0.974 496 D HN 0.088 nan 8.370 nan 0.000 0.469 497 F N 0.553 120.530 119.950 0.044 0.000 2.126 497 F HA -0.131 4.396 4.527 0.000 0.000 0.299 497 F C 2.210 178.074 175.800 0.107 0.000 1.096 497 F CA 0.221 58.255 58.000 0.056 0.000 1.255 497 F CB -1.287 37.747 39.000 0.056 0.000 0.997 497 F HN -0.045 nan 8.300 nan 0.000 0.479 498 F N 1.738 121.804 119.950 0.192 0.000 2.084 498 F HA -0.191 4.336 4.527 0.000 0.000 0.296 498 F C 2.641 178.484 175.800 0.072 0.000 1.111 498 F CA 2.253 60.316 58.000 0.106 0.000 1.224 498 F CB -1.192 37.852 39.000 0.073 0.000 0.991 498 F HN 0.005 nan 8.300 nan 0.000 0.471 499 T N -1.323 113.066 114.554 -0.276 0.000 3.007 499 T HA 0.078 4.428 4.350 0.000 0.000 0.270 499 T C 1.970 176.556 174.700 -0.190 0.000 1.107 499 T CA 0.802 62.664 62.100 -0.396 0.000 1.118 499 T CB -0.866 67.877 68.868 -0.208 0.000 0.889 499 T HN 0.316 nan 8.240 nan 0.000 0.506 500 A N 2.013 124.795 122.820 -0.063 0.000 1.878 500 A HA 0.225 4.545 4.320 0.000 0.000 0.213 500 A C 1.892 179.450 177.584 -0.043 0.000 1.192 500 A CA 1.051 53.072 52.037 -0.027 0.000 0.619 500 A CB -1.001 18.017 19.000 0.031 0.000 0.837 500 A HN 0.695 nan 8.150 nan 0.000 0.446 501 T N 0.000 114.541 114.554 -0.022 0.000 3.816 501 T HA 0.000 4.350 4.350 0.000 0.000 0.228 501 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 501 T CB 0.000 68.897 68.868 0.049 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658