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 3geq_1_A DATA FIRST_RESID 248 DATA SEQUENCE GHMQTQGLAK DAWEIPRESL RLEVKLGQGC FGEVWMGTWN GTTRVAIKTL DATA SEQUENCE KPGTMSPEAF LQEAQVMKKL RHEKLVQLYA VVSEEPIYIV TEYMSKGSLL DATA SEQUENCE DFLKGEMGKY LRLPQLVDMA AQIASGMAYV ERMNYVHRDL AAANILVGEN DATA SEQUENCE LVCKVADFGL ARLXXXXXXX XXXXXXXPIK WTAPEAALYG RFTIKSDVWS DATA SEQUENCE FGILLTELTT KGRVPYPGMV NREVLDQVER GYRMPCPPEC PESLHDLMCQ DATA SEQUENCE CWRKDPEERP TFEYLQAFLE DYFTSTEPQY QPGENL 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 248 G HA2 0.000 nan 3.960 nan 0.000 0.244 248 G HA3 0.000 3.922 3.960 -0.064 0.000 0.244 248 G C 0.000 175.058 174.900 0.263 0.000 0.946 248 G CA 0.000 45.168 45.100 0.113 0.000 0.502 249 H N 1.832 120.897 119.070 -0.009 0.000 2.724 249 H HA 0.499 5.017 4.556 -0.064 0.000 0.278 249 H C 0.240 175.562 175.328 -0.010 0.000 1.159 249 H CA -0.607 55.436 56.048 -0.009 0.000 1.254 249 H CB 0.735 30.492 29.762 -0.008 0.000 1.412 249 H HN 0.153 nan 8.280 nan 0.000 0.488 250 M N 1.736 121.390 119.600 0.090 0.000 2.226 250 M HA 0.036 4.478 4.480 -0.064 0.000 0.324 250 M C 0.556 176.874 176.300 0.030 0.000 1.112 250 M CA 0.391 55.716 55.300 0.042 0.000 1.176 250 M CB 0.763 33.374 32.600 0.019 0.000 1.430 250 M HN 0.510 nan 8.290 nan 0.000 0.462 251 Q N 0.781 120.591 119.800 0.016 0.000 2.267 251 Q HA 0.153 4.455 4.340 -0.064 0.000 0.255 251 Q C 0.274 176.274 176.000 -0.000 0.000 0.923 251 Q CA -0.022 55.785 55.803 0.008 0.000 0.925 251 Q CB 0.940 29.678 28.738 0.001 0.000 1.195 251 Q HN 0.892 nan 8.270 nan 0.000 0.417 252 T N -0.338 114.215 114.554 -0.002 0.000 2.975 252 T HA 0.206 4.517 4.350 -0.064 0.000 0.261 252 T C 0.251 174.948 174.700 -0.006 0.000 0.984 252 T CA -0.345 61.752 62.100 -0.006 0.000 0.911 252 T CB 0.566 69.428 68.868 -0.009 0.000 1.127 252 T HN 0.384 nan 8.240 nan 0.000 0.514 253 Q N 0.961 120.758 119.800 -0.004 0.000 2.205 253 Q HA 0.572 4.874 4.340 -0.064 0.000 0.249 253 Q C 0.954 176.951 176.000 -0.005 0.000 0.948 253 Q CA 0.253 56.053 55.803 -0.004 0.000 0.895 253 Q CB 1.073 29.809 28.738 -0.002 0.000 1.249 253 Q HN 0.555 nan 8.270 nan 0.000 0.458 254 G N 1.333 110.131 108.800 -0.004 0.000 2.295 254 G HA2 -0.234 3.688 3.960 -0.064 0.000 0.287 254 G HA3 -0.234 3.688 3.960 -0.064 0.000 0.287 254 G C 0.266 175.161 174.900 -0.008 0.000 1.055 254 G CA 0.549 45.646 45.100 -0.004 0.000 0.922 254 G HN 0.521 nan 8.290 nan 0.000 0.503 255 L N -0.947 120.270 121.223 -0.009 0.000 2.590 255 L HA 0.335 4.636 4.340 -0.064 0.000 0.227 255 L C 2.608 179.469 176.870 -0.014 0.000 1.099 255 L CA 0.673 55.504 54.840 -0.015 0.000 0.872 255 L CB 0.042 42.092 42.059 -0.016 0.000 1.088 255 L HN 0.363 nan 8.230 nan 0.000 0.479 256 A N 0.279 123.096 122.820 -0.005 0.000 2.264 256 A HA -0.097 4.185 4.320 -0.064 0.000 0.207 256 A C 1.109 178.695 177.584 0.002 0.000 1.196 256 A CA 0.361 52.398 52.037 0.001 0.000 0.778 256 A CB -0.475 18.529 19.000 0.006 0.000 0.779 256 A HN 0.245 nan 8.150 nan 0.000 0.483 257 K N 1.023 121.420 120.400 -0.005 0.000 2.436 257 K HA 0.001 4.283 4.320 -0.064 0.000 0.275 257 K C -0.657 175.939 176.600 -0.008 0.000 0.999 257 K CA -0.339 55.947 56.287 -0.002 0.000 0.980 257 K CB 0.276 32.770 32.500 -0.009 0.000 0.919 257 K HN 0.203 nan 8.250 nan 0.000 0.484 258 D N 3.013 123.422 120.400 0.015 0.000 2.382 258 D HA 0.025 4.627 4.640 -0.064 0.000 0.259 258 D C 0.268 176.550 176.300 -0.029 0.000 1.224 258 D CA 0.154 54.172 54.000 0.031 0.000 0.894 258 D CB 1.030 41.882 40.800 0.086 0.000 1.127 258 D HN 0.547 nan 8.370 nan 0.000 0.487 259 A N 3.614 126.334 122.820 -0.167 0.000 2.235 259 A HA -0.000 4.282 4.320 -0.064 0.000 0.208 259 A C 1.195 178.473 177.584 -0.510 0.000 1.172 259 A CA 0.203 52.014 52.037 -0.377 0.000 0.786 259 A CB -0.424 18.239 19.000 -0.561 0.000 0.804 259 A HN 0.762 nan 8.150 nan 0.000 0.479 260 W N -1.171 120.159 121.300 0.050 0.000 3.412 260 W HA 0.278 4.899 4.660 -0.064 0.000 0.236 260 W C 0.739 177.282 176.519 0.039 0.000 1.030 260 W CA -0.204 57.165 57.345 0.039 0.000 1.850 260 W CB -0.033 29.431 29.460 0.008 0.000 0.979 260 W HN 0.146 nan 8.180 nan 0.000 0.716 261 E N 2.478 122.840 120.200 0.269 0.000 2.481 261 E HA 0.130 4.441 4.350 -0.064 0.000 0.263 261 E C -0.285 176.411 176.600 0.159 0.000 0.992 261 E CA 0.673 57.178 56.400 0.174 0.000 0.938 261 E CB 0.043 29.822 29.700 0.131 0.000 0.933 261 E HN 0.255 nan 8.360 nan 0.000 0.453 262 I N -0.026 120.628 120.570 0.141 0.000 3.004 262 I HA 0.574 4.706 4.170 -0.064 0.000 0.305 262 I C -2.608 173.584 176.117 0.125 0.000 1.312 262 I CA -2.567 58.830 61.300 0.161 0.000 0.992 262 I CB 2.585 40.722 38.000 0.230 0.000 1.282 262 I HN 0.319 nan 8.210 nan 0.000 0.449 263 P HA 0.193 nan 4.420 nan 0.000 0.282 263 P C 0.254 177.602 177.300 0.080 0.000 1.262 263 P CA -0.343 62.812 63.100 0.092 0.000 0.773 263 P CB 1.237 32.985 31.700 0.080 0.000 0.879 264 R N 2.402 122.942 120.500 0.066 0.000 2.211 264 R HA -0.193 4.109 4.340 -0.064 0.000 0.240 264 R C 0.711 177.004 176.300 -0.013 0.000 1.144 264 R CA 1.518 57.634 56.100 0.026 0.000 0.992 264 R CB -0.691 29.661 30.300 0.086 0.000 0.869 264 R HN 0.291 nan 8.270 nan 0.000 0.462 265 E N 1.277 121.489 120.200 0.021 0.000 2.268 265 E HA -0.097 4.215 4.350 -0.064 0.000 0.195 265 E C 1.897 178.512 176.600 0.026 0.000 0.995 265 E CA 1.496 57.904 56.400 0.013 0.000 0.836 265 E CB 0.121 29.833 29.700 0.021 0.000 0.763 265 E HN 0.602 nan 8.360 nan 0.000 0.491 266 S N -0.368 115.374 115.700 0.069 0.000 2.522 266 S HA 0.049 4.481 4.470 -0.064 0.000 0.227 266 S C 0.815 175.512 174.600 0.162 0.000 0.986 266 S CA 0.029 58.309 58.200 0.135 0.000 0.929 266 S CB -0.059 63.288 63.200 0.244 0.000 0.769 266 S HN 0.047 nan 8.310 nan 0.000 0.529 267 L N 1.153 122.400 121.223 0.041 0.000 2.416 267 L HA 0.572 4.874 4.340 -0.064 0.000 0.262 267 L C 0.653 177.473 176.870 -0.083 0.000 1.093 267 L CA -0.753 54.061 54.840 -0.044 0.000 0.801 267 L CB 0.992 42.900 42.059 -0.252 0.000 1.191 267 L HN 0.141 nan 8.230 nan 0.000 0.459 268 R N 2.282 122.730 120.500 -0.087 0.000 3.101 268 R HA 0.305 4.607 4.340 -0.064 0.000 0.242 268 R C -1.502 174.750 176.300 -0.081 0.000 1.831 268 R CA -0.463 55.588 56.100 -0.081 0.000 1.321 268 R CB 0.581 30.868 30.300 -0.022 0.000 1.512 268 R HN 0.550 nan 8.270 nan 0.000 0.568 269 L N 4.130 125.251 121.223 -0.171 0.000 2.534 269 L HA 0.029 4.331 4.340 -0.064 0.000 0.271 269 L C 0.985 177.859 176.870 0.006 0.000 1.178 269 L CA 0.662 55.416 54.840 -0.143 0.000 0.907 269 L CB 0.663 42.406 42.059 -0.527 0.000 1.164 269 L HN 0.663 nan 8.230 nan 0.000 0.482 270 E N 2.579 122.899 120.200 0.201 0.000 2.184 270 E HA 0.148 4.460 4.350 -0.064 0.000 0.194 270 E C -0.322 176.532 176.600 0.423 0.000 0.978 270 E CA -0.028 56.510 56.400 0.229 0.000 0.998 270 E CB 0.312 30.080 29.700 0.114 0.000 1.240 270 E HN 0.363 nan 8.360 nan 0.000 0.492 271 V N 2.295 122.395 119.914 0.310 0.000 2.472 271 V HA 0.182 4.263 4.120 -0.064 0.000 0.290 271 V C -0.139 175.875 176.094 -0.134 0.000 1.037 271 V CA -0.737 61.635 62.300 0.121 0.000 0.908 271 V CB 1.439 33.278 31.823 0.027 0.000 0.985 271 V HN 0.142 nan 8.190 nan 0.000 0.454 272 K N 3.659 123.613 120.400 -0.744 0.000 2.316 272 K HA 0.398 4.680 4.320 -0.064 0.000 0.289 272 K C 0.239 176.515 176.600 -0.540 0.000 1.070 272 K CA -0.268 55.237 56.287 -1.303 0.000 0.928 272 K CB 0.560 32.118 32.500 -1.570 0.000 1.039 272 K HN 0.660 nan 8.250 nan 0.000 0.480 273 L N 2.674 123.683 121.223 -0.356 0.000 2.425 273 L HA 0.293 4.594 4.340 -0.064 0.000 0.215 273 L C 1.080 177.878 176.870 -0.119 0.000 1.065 273 L CA -0.025 54.732 54.840 -0.138 0.000 0.842 273 L CB 0.667 42.731 42.059 0.009 0.000 1.033 273 L HN 0.727 nan 8.230 nan 0.000 0.474 274 G N -0.754 107.962 108.800 -0.141 0.000 2.694 274 G HA2 0.601 4.523 3.960 -0.064 0.000 0.290 274 G HA3 0.601 4.523 3.960 -0.064 0.000 0.290 274 G C -1.771 173.085 174.900 -0.073 0.000 1.386 274 G CA -0.167 44.887 45.100 -0.077 0.000 0.872 274 G HN -0.106 nan 8.290 nan 0.000 0.475 275 Q N -0.458 119.318 119.800 -0.041 0.000 2.364 275 Q HA 0.521 4.823 4.340 -0.064 0.000 0.251 275 Q C -0.409 175.573 176.000 -0.031 0.000 0.927 275 Q CA -0.515 55.273 55.803 -0.025 0.000 0.924 275 Q CB 1.634 30.346 28.738 -0.044 0.000 1.419 275 Q HN 0.961 nan 8.270 nan 0.000 0.427 276 G N 0.247 109.031 108.800 -0.026 0.000 3.212 276 G HA2 0.352 4.274 3.960 -0.064 0.000 0.188 276 G HA3 0.352 4.274 3.960 -0.064 0.000 0.188 276 G C 0.424 175.233 174.900 -0.152 0.000 1.254 276 G CA -0.131 44.926 45.100 -0.071 0.000 0.957 276 G HN 0.729 nan 8.290 nan 0.000 0.596 277 C N -0.876 118.239 119.300 -0.309 0.000 2.486 277 C HA 0.206 4.628 4.460 -0.064 0.000 0.279 277 C C 1.338 175.962 174.990 -0.611 0.000 1.302 277 C CA 0.330 58.994 59.018 -0.591 0.000 1.720 277 C CB -1.084 26.026 27.740 -1.049 0.000 2.030 277 C HN 0.371 nan 8.230 nan 0.000 0.490 278 F N 1.460 121.411 119.950 0.001 0.000 2.983 278 F HA 0.545 5.033 4.527 -0.065 0.000 0.307 278 F C 1.052 176.815 175.800 -0.061 0.000 1.218 278 F CA 0.177 58.160 58.000 -0.027 0.000 1.323 278 F CB -0.571 38.437 39.000 0.014 0.000 0.989 278 F HN 0.371 nan 8.300 nan 0.000 0.509 279 G N 0.021 108.852 108.800 0.051 0.000 2.334 279 G HA2 0.184 4.105 3.960 -0.064 0.000 0.315 279 G HA3 0.184 4.105 3.960 -0.064 0.000 0.315 279 G C -1.393 173.563 174.900 0.095 0.000 1.284 279 G CA -1.103 44.022 45.100 0.042 0.000 0.985 279 G HN 0.137 nan 8.290 nan 0.000 0.504 280 E N -1.797 118.502 120.200 0.166 0.000 2.433 280 E HA 0.668 4.979 4.350 -0.064 0.000 0.273 280 E C -1.288 175.486 176.600 0.289 0.000 0.950 280 E CA -1.061 55.463 56.400 0.206 0.000 0.796 280 E CB 2.944 32.827 29.700 0.306 0.000 1.330 280 E HN 0.471 nan 8.360 nan 0.000 0.455 281 V N 1.217 121.250 119.914 0.199 0.000 2.487 281 V HA 0.409 4.491 4.120 -0.064 0.000 0.298 281 V C -1.373 174.829 176.094 0.181 0.000 1.028 281 V CA -0.743 61.697 62.300 0.234 0.000 0.860 281 V CB 0.675 32.577 31.823 0.131 0.000 0.991 281 V HN 0.575 nan 8.190 nan 0.000 0.427 282 W N 3.631 124.990 121.300 0.099 0.000 2.781 282 W HA 0.725 5.346 4.660 -0.064 0.000 0.345 282 W C -0.002 176.558 176.519 0.069 0.000 1.085 282 W CA -0.791 56.601 57.345 0.078 0.000 1.198 282 W CB 1.845 31.345 29.460 0.066 0.000 1.423 282 W HN 0.380 nan 8.180 nan 0.000 0.532 283 M N 2.419 122.178 119.600 0.266 0.000 2.300 283 M HA 0.742 5.183 4.480 -0.064 0.000 0.348 283 M C -0.017 176.333 176.300 0.083 0.000 1.151 283 M CA 0.240 55.586 55.300 0.076 0.000 1.046 283 M CB 0.980 33.512 32.600 -0.114 0.000 1.647 283 M HN 0.657 nan 8.290 nan 0.000 0.451 284 G N 1.801 110.611 108.800 0.016 0.000 2.664 284 G HA2 0.570 4.492 3.960 -0.064 0.000 0.303 284 G HA3 0.570 4.492 3.960 -0.064 0.000 0.303 284 G C -1.552 173.367 174.900 0.032 0.000 1.243 284 G CA -0.368 44.751 45.100 0.032 0.000 0.826 284 G HN 0.704 nan 8.290 nan 0.000 0.498 285 T N -2.905 111.684 114.554 0.060 0.000 2.861 285 T HA 0.499 4.811 4.350 -0.064 0.000 0.287 285 T C -1.703 173.111 174.700 0.190 0.000 1.003 285 T CA -0.435 61.728 62.100 0.106 0.000 0.977 285 T CB 2.473 71.378 68.868 0.061 0.000 0.996 285 T HN 0.739 nan 8.240 nan 0.000 0.448 286 W N 4.357 125.664 121.300 0.012 0.000 2.298 286 W HA 0.460 5.081 4.660 -0.064 0.000 0.327 286 W C -0.210 176.303 176.519 -0.010 0.000 0.988 286 W CA -1.353 55.998 57.345 0.009 0.000 1.448 286 W CB -1.097 28.392 29.460 0.049 0.000 1.243 286 W HN 0.926 nan 8.180 nan 0.000 0.388 287 N N 3.617 122.397 118.700 0.134 0.000 2.862 287 N HA -0.164 4.537 4.740 -0.064 0.000 0.246 287 N C 1.151 176.640 175.510 -0.035 0.000 1.111 287 N CA 1.517 54.545 53.050 -0.036 0.000 0.688 287 N CB -1.453 36.889 38.487 -0.241 0.000 1.018 287 N HN 1.005 nan 8.380 nan 0.000 0.556 288 G N -0.957 107.852 108.800 0.015 0.000 2.262 288 G HA2 -0.445 3.477 3.960 -0.064 0.000 0.269 288 G HA3 -0.445 3.477 3.960 -0.064 0.000 0.269 288 G C 0.965 175.861 174.900 -0.007 0.000 0.984 288 G CA 2.531 47.634 45.100 0.005 0.000 0.649 288 G HN 1.066 nan 8.290 nan 0.000 0.548 289 T N -4.196 110.341 114.554 -0.028 0.000 3.010 289 T HA 0.449 4.761 4.350 -0.064 0.000 0.257 289 T C 0.641 175.330 174.700 -0.017 0.000 1.020 289 T CA 1.025 63.102 62.100 -0.038 0.000 0.938 289 T CB 0.811 69.631 68.868 -0.080 0.000 1.049 289 T HN 0.309 nan 8.240 nan 0.000 0.522 290 T N 2.502 117.071 114.554 0.024 0.000 2.833 290 T HA 0.467 4.779 4.350 -0.064 0.000 0.297 290 T C -0.488 174.316 174.700 0.173 0.000 1.015 290 T CA -0.645 61.513 62.100 0.097 0.000 0.963 290 T CB 1.881 70.819 68.868 0.116 0.000 0.955 290 T HN 0.238 nan 8.240 nan 0.000 0.449 291 R N 2.919 123.499 120.500 0.133 0.000 2.489 291 R HA 0.450 4.751 4.340 -0.064 0.000 0.287 291 R C -0.024 176.389 176.300 0.188 0.000 1.053 291 R CA -0.041 56.111 56.100 0.087 0.000 1.036 291 R CB 0.122 30.432 30.300 0.015 0.000 0.966 291 R HN 0.560 nan 8.270 nan 0.000 0.432 292 V N 0.098 120.096 119.914 0.141 0.000 3.181 292 V HA 0.905 4.987 4.120 -0.064 0.000 0.307 292 V C -1.337 174.845 176.094 0.147 0.000 1.310 292 V CA -0.919 61.511 62.300 0.218 0.000 1.067 292 V CB 1.832 33.827 31.823 0.285 0.000 1.081 292 V HN 0.832 nan 8.190 nan 0.000 0.453 293 A N 1.332 124.252 122.820 0.167 0.000 2.342 293 A HA 0.942 5.224 4.320 -0.064 0.000 0.323 293 A C -1.119 176.541 177.584 0.126 0.000 1.125 293 A CA -0.543 51.607 52.037 0.188 0.000 0.785 293 A CB 0.977 20.104 19.000 0.212 0.000 1.221 293 A HN 0.952 nan 8.150 nan 0.000 0.463 294 I N 1.543 122.220 120.570 0.178 0.000 2.418 294 I HA 0.360 4.492 4.170 -0.064 0.000 0.287 294 I C 0.037 176.318 176.117 0.272 0.000 1.008 294 I CA -0.184 61.226 61.300 0.184 0.000 1.104 294 I CB 2.032 40.121 38.000 0.148 0.000 1.264 294 I HN 0.644 nan 8.210 nan 0.000 0.438 295 K N 5.084 125.633 120.400 0.249 0.000 2.253 295 K HA 0.576 4.858 4.320 -0.064 0.000 0.277 295 K C 0.065 176.898 176.600 0.388 0.000 1.053 295 K CA -0.342 56.123 56.287 0.298 0.000 0.892 295 K CB 0.777 33.415 32.500 0.230 0.000 1.102 295 K HN 0.820 nan 8.250 nan 0.000 0.469 296 T N 0.924 115.670 114.554 0.320 0.000 2.893 296 T HA 0.543 4.855 4.350 -0.064 0.000 0.279 296 T C -0.670 173.953 174.700 -0.127 0.000 0.991 296 T CA -0.968 61.195 62.100 0.105 0.000 0.950 296 T CB 1.056 69.962 68.868 0.064 0.000 1.223 296 T HN 0.361 nan 8.240 nan 0.000 0.585 297 L N 0.434 121.391 121.223 -0.445 0.000 2.410 297 L HA 0.726 5.028 4.340 -0.064 0.000 0.270 297 L C -0.777 175.894 176.870 -0.332 0.000 0.983 297 L CA -0.982 53.465 54.840 -0.655 0.000 0.822 297 L CB 1.928 43.164 42.059 -1.372 0.000 1.285 297 L HN 0.803 nan 8.230 nan 0.000 0.409 298 K N 6.027 126.314 120.400 -0.188 0.000 2.349 298 K HA 0.464 4.745 4.320 -0.064 0.000 0.289 298 K C -2.480 174.059 176.600 -0.102 0.000 1.064 298 K CA -1.820 54.408 56.287 -0.099 0.000 0.947 298 K CB 0.615 33.093 32.500 -0.036 0.000 1.007 298 K HN 0.367 nan 8.250 nan 0.000 0.478 299 P HA 0.012 nan 4.420 nan 0.000 0.261 299 P C -0.160 177.113 177.300 -0.046 0.000 1.173 299 P CA 0.908 63.958 63.100 -0.083 0.000 0.760 299 P CB 0.550 32.209 31.700 -0.070 0.000 0.783 300 G N 2.323 111.099 108.800 -0.039 0.000 2.314 300 G HA2 -0.239 3.683 3.960 -0.064 0.000 0.292 300 G HA3 -0.239 3.683 3.960 -0.064 0.000 0.292 300 G C 0.526 175.436 174.900 0.017 0.000 1.059 300 G CA 0.512 45.604 45.100 -0.013 0.000 0.982 300 G HN 0.516 nan 8.290 nan 0.000 0.505 301 T N -1.403 113.173 114.554 0.036 0.000 3.028 301 T HA 0.499 4.811 4.350 -0.064 0.000 0.262 301 T C 0.419 175.227 174.700 0.180 0.000 0.916 301 T CA 0.993 63.181 62.100 0.148 0.000 0.873 301 T CB 0.460 69.437 68.868 0.180 0.000 1.232 301 T HN 0.849 nan 8.240 nan 0.000 0.529 302 M N 1.179 120.785 119.600 0.009 0.000 2.449 302 M HA 0.406 4.847 4.480 -0.064 0.000 0.291 302 M C -1.425 174.825 176.300 -0.083 0.000 1.148 302 M CA -0.463 54.767 55.300 -0.116 0.000 0.925 302 M CB 1.947 34.374 32.600 -0.288 0.000 1.767 302 M HN -0.021 nan 8.290 nan 0.000 0.503 303 S N 4.612 120.268 115.700 -0.075 0.000 2.563 303 S HA 0.178 4.610 4.470 -0.064 0.000 0.294 303 S C -1.510 173.082 174.600 -0.013 0.000 1.279 303 S CA -0.661 57.514 58.200 -0.042 0.000 1.069 303 S CB 0.616 63.792 63.200 -0.040 0.000 0.828 303 S HN 0.609 nan 8.310 nan 0.000 0.497 304 P HA -0.130 nan 4.420 nan 0.000 0.219 304 P C 0.855 178.195 177.300 0.066 0.000 1.146 304 P CA 1.034 64.153 63.100 0.031 0.000 0.808 304 P CB 0.172 31.872 31.700 -0.001 0.000 0.779 305 E N 0.212 120.426 120.200 0.023 0.000 2.107 305 E HA -0.056 4.256 4.350 -0.064 0.000 0.191 305 E C 2.243 178.842 176.600 -0.002 0.000 0.982 305 E CA 1.237 57.642 56.400 0.008 0.000 0.809 305 E CB -0.911 28.785 29.700 -0.007 0.000 0.756 305 E HN 0.237 nan 8.360 nan 0.000 0.459 306 A N 1.006 123.822 122.820 -0.007 0.000 1.898 306 A HA -0.147 4.134 4.320 -0.064 0.000 0.216 306 A C 2.080 179.655 177.584 -0.016 0.000 1.181 306 A CA 1.063 53.078 52.037 -0.036 0.000 0.620 306 A CB -0.815 18.140 19.000 -0.074 0.000 0.819 306 A HN 0.244 nan 8.150 nan 0.000 0.442 307 F N 0.977 120.852 119.950 -0.124 0.000 2.091 307 F HA -0.175 4.314 4.527 -0.063 0.000 0.299 307 F C 1.797 177.544 175.800 -0.088 0.000 1.103 307 F CA 1.721 59.655 58.000 -0.109 0.000 1.228 307 F CB -0.358 38.588 39.000 -0.091 0.000 0.984 307 F HN 0.136 nan 8.300 nan 0.000 0.477 308 L N 0.042 121.201 121.223 -0.107 0.000 2.450 308 L HA -0.188 4.114 4.340 -0.064 0.000 0.224 308 L C 2.321 179.058 176.870 -0.221 0.000 1.149 308 L CA 0.911 55.631 54.840 -0.200 0.000 0.816 308 L CB -0.786 41.234 42.059 -0.065 0.000 0.932 308 L HN 0.263 nan 8.230 nan 0.000 0.449 309 Q N 1.202 120.894 119.800 -0.181 0.000 2.050 309 Q HA -0.277 4.025 4.340 -0.064 0.000 0.202 309 Q C 2.011 177.892 176.000 -0.198 0.000 0.980 309 Q CA 2.077 57.788 55.803 -0.153 0.000 0.840 309 Q CB -0.157 28.514 28.738 -0.112 0.000 0.898 309 Q HN 0.529 nan 8.270 nan 0.000 0.424 310 E N -1.064 118.986 120.200 -0.250 0.000 2.209 310 E HA -0.203 4.109 4.350 -0.064 0.000 0.196 310 E C 1.576 177.994 176.600 -0.303 0.000 0.993 310 E CA 1.029 57.286 56.400 -0.238 0.000 0.819 310 E CB -0.209 29.343 29.700 -0.245 0.000 0.745 310 E HN 0.448 nan 8.360 nan 0.000 0.477 311 A N 0.691 123.299 122.820 -0.354 0.000 1.897 311 A HA -0.160 4.122 4.320 -0.064 0.000 0.215 311 A C 2.139 179.492 177.584 -0.385 0.000 1.181 311 A CA 1.055 52.864 52.037 -0.380 0.000 0.620 311 A CB -0.274 18.516 19.000 -0.350 0.000 0.821 311 A HN 0.228 nan 8.150 nan 0.000 0.443 312 Q N -0.004 119.625 119.800 -0.286 0.000 2.050 312 Q HA -0.113 4.189 4.340 -0.064 0.000 0.202 312 Q C 2.324 178.173 176.000 -0.253 0.000 0.980 312 Q CA 1.678 57.343 55.803 -0.231 0.000 0.840 312 Q CB -1.112 27.545 28.738 -0.134 0.000 0.898 312 Q HN 0.455 nan 8.270 nan 0.000 0.424 313 V N 1.326 121.082 119.914 -0.265 0.000 2.332 313 V HA -0.256 3.825 4.120 -0.064 0.000 0.248 313 V C 2.319 178.119 176.094 -0.489 0.000 1.055 313 V CA 1.782 63.868 62.300 -0.356 0.000 1.038 313 V CB -0.607 31.015 31.823 -0.336 0.000 0.651 313 V HN 0.351 nan 8.190 nan 0.000 0.450 314 M N -0.945 118.340 119.600 -0.526 0.000 2.549 314 M HA -0.114 4.328 4.480 -0.064 0.000 0.260 314 M C 2.030 178.020 176.300 -0.516 0.000 1.076 314 M CA 1.371 56.315 55.300 -0.594 0.000 1.090 314 M CB -0.322 31.933 32.600 -0.573 0.000 1.418 314 M HN 0.296 nan 8.290 nan 0.000 0.486 315 K N -0.123 119.983 120.400 -0.489 0.000 2.186 315 K HA -0.016 4.266 4.320 -0.064 0.000 0.202 315 K C 1.860 178.417 176.600 -0.072 0.000 1.052 315 K CA 0.592 56.636 56.287 -0.406 0.000 0.965 315 K CB 0.210 32.476 32.500 -0.390 0.000 0.746 315 K HN 0.084 nan 8.250 nan 0.000 0.457 316 K N 0.594 120.919 120.400 -0.125 0.000 2.262 316 K HA 0.125 4.406 4.320 -0.064 0.000 0.200 316 K C 0.671 177.255 176.600 -0.025 0.000 1.049 316 K CA 0.487 56.753 56.287 -0.034 0.000 0.979 316 K CB 0.216 32.701 32.500 -0.026 0.000 0.773 316 K HN 0.108 nan 8.250 nan 0.000 0.474 317 L N 1.849 122.989 121.223 -0.138 0.000 2.272 317 L HA 0.376 4.678 4.340 -0.064 0.000 0.289 317 L C 0.083 176.966 176.870 0.022 0.000 1.032 317 L CA -0.525 54.324 54.840 0.014 0.000 0.810 317 L CB 1.169 43.123 42.059 -0.174 0.000 1.205 317 L HN -0.093 nan 8.230 nan 0.000 0.422 318 R N 3.649 124.209 120.500 0.100 0.000 2.502 318 R HA 0.510 4.812 4.340 -0.064 0.000 0.300 318 R C -1.520 174.547 176.300 -0.388 0.000 0.984 318 R CA -0.538 55.516 56.100 -0.077 0.000 0.882 318 R CB 1.292 31.608 30.300 0.028 0.000 1.180 318 R HN 0.684 nan 8.270 nan 0.000 0.444 319 H N 2.725 121.520 119.070 -0.458 0.000 3.121 319 H HA -0.006 4.510 4.556 -0.067 0.000 0.337 319 H C -0.124 175.063 175.328 -0.235 0.000 1.198 319 H CA -0.097 55.629 56.048 -0.536 0.000 1.274 319 H CB 1.813 30.985 29.762 -0.982 0.000 1.954 319 H HN 0.883 nan 8.280 nan 0.000 0.531 320 E N 2.147 122.019 120.200 -0.546 0.000 2.331 320 E HA -0.124 4.188 4.350 -0.064 0.000 0.199 320 E C 0.057 176.612 176.600 -0.074 0.000 1.008 320 E CA 0.898 57.136 56.400 -0.270 0.000 0.843 320 E CB 0.231 29.752 29.700 -0.300 0.000 0.761 320 E HN 0.160 nan 8.360 nan 0.000 0.507 321 K N 0.614 121.102 120.400 0.146 0.000 2.455 321 K HA 0.345 4.627 4.320 -0.064 0.000 0.206 321 K C -0.266 176.437 176.600 0.171 0.000 1.027 321 K CA -0.040 56.359 56.287 0.187 0.000 1.113 321 K CB 0.808 33.450 32.500 0.237 0.000 0.850 321 K HN 0.182 nan 8.250 nan 0.000 0.503 322 L N 0.970 122.289 121.223 0.160 0.000 2.362 322 L HA 0.400 4.702 4.340 -0.064 0.000 0.271 322 L C -0.026 176.913 176.870 0.115 0.000 1.002 322 L CA -1.300 53.656 54.840 0.193 0.000 0.818 322 L CB 2.333 44.499 42.059 0.178 0.000 1.298 322 L HN -0.300 nan 8.230 nan 0.000 0.420 323 V N 2.152 122.162 119.914 0.160 0.000 2.540 323 V HA -0.059 4.023 4.120 -0.064 0.000 0.297 323 V C 0.327 176.408 176.094 -0.021 0.000 1.024 323 V CA 0.043 62.376 62.300 0.055 0.000 1.105 323 V CB 0.852 32.725 31.823 0.083 0.000 0.938 323 V HN 0.696 nan 8.190 nan 0.000 0.482 324 Q N 3.760 123.514 119.800 -0.076 0.000 2.267 324 Q HA 0.413 4.715 4.340 -0.064 0.000 0.255 324 Q C -0.796 175.097 176.000 -0.179 0.000 0.923 324 Q CA -0.318 55.437 55.803 -0.079 0.000 0.925 324 Q CB 1.360 30.114 28.738 0.027 0.000 1.195 324 Q HN 0.665 nan 8.270 nan 0.000 0.417 325 L N 4.952 126.105 121.223 -0.116 0.000 2.349 325 L HA 0.196 4.497 4.340 -0.064 0.000 0.275 325 L C -0.584 176.420 176.870 0.225 0.000 1.115 325 L CA 0.438 55.188 54.840 -0.150 0.000 0.820 325 L CB 0.370 42.179 42.059 -0.418 0.000 1.135 325 L HN 0.736 nan 8.230 nan 0.000 0.445 326 Y N 3.950 124.294 120.300 0.074 0.000 2.351 326 Y HA 0.645 5.157 4.550 -0.063 0.000 0.291 326 Y C 0.913 176.892 175.900 0.132 0.000 1.153 326 Y CA 0.075 58.261 58.100 0.144 0.000 1.193 326 Y CB -0.458 37.962 38.460 -0.067 0.000 1.187 326 Y HN 0.692 nan 8.280 nan 0.000 0.524 327 A N -0.510 122.304 122.820 -0.010 0.000 2.602 327 A HA 0.732 5.014 4.320 -0.064 0.000 0.290 327 A C -1.435 176.113 177.584 -0.060 0.000 1.114 327 A CA -0.048 51.977 52.037 -0.020 0.000 0.683 327 A CB 1.220 19.953 19.000 -0.445 0.000 1.281 327 A HN 0.193 nan 8.150 nan 0.000 0.416 328 V N -2.660 117.270 119.914 0.026 0.000 3.159 328 V HA 0.899 4.981 4.120 -0.064 0.000 0.308 328 V C -1.218 174.918 176.094 0.070 0.000 1.190 328 V CA -0.743 61.567 62.300 0.017 0.000 1.037 328 V CB 1.698 33.511 31.823 -0.018 0.000 1.060 328 V HN 1.074 nan 8.190 nan 0.000 0.437 329 V N 2.213 122.191 119.914 0.108 0.000 2.380 329 V HA 0.297 4.379 4.120 -0.064 0.000 0.268 329 V C 0.968 177.129 176.094 0.112 0.000 1.008 329 V CA 0.280 62.664 62.300 0.142 0.000 0.823 329 V CB 0.510 32.491 31.823 0.262 0.000 1.053 329 V HN 1.008 nan 8.190 nan 0.000 0.446 330 S N 1.979 117.727 115.700 0.080 0.000 2.547 330 S HA -0.056 4.376 4.470 -0.064 0.000 0.235 330 S C 0.751 175.381 174.600 0.050 0.000 0.980 330 S CA 0.649 58.885 58.200 0.060 0.000 0.941 330 S CB -0.034 63.194 63.200 0.046 0.000 0.763 330 S HN 0.833 nan 8.310 nan 0.000 0.532 331 E N 1.938 122.168 120.200 0.050 0.000 2.134 331 E HA 0.136 4.448 4.350 -0.064 0.000 0.278 331 E C -0.812 175.790 176.600 0.004 0.000 0.959 331 E CA -0.475 55.942 56.400 0.029 0.000 0.783 331 E CB 0.696 30.418 29.700 0.037 0.000 1.095 331 E HN 0.310 nan 8.360 nan 0.000 0.399 332 E N 4.454 124.637 120.200 -0.029 0.000 2.502 332 E HA 0.010 4.322 4.350 -0.064 0.000 0.261 332 E C -2.065 174.498 176.600 -0.062 0.000 0.974 332 E CA -1.068 55.283 56.400 -0.082 0.000 0.936 332 E CB 0.003 29.655 29.700 -0.080 0.000 0.926 332 E HN 0.378 nan 8.360 nan 0.000 0.459 333 P HA 0.039 nan 4.420 nan 0.000 0.266 333 P C -0.479 176.558 177.300 -0.438 0.000 1.215 333 P CA 0.278 63.201 63.100 -0.295 0.000 0.763 333 P CB 0.354 31.861 31.700 -0.322 0.000 0.806 334 I N 3.995 124.333 120.570 -0.386 0.000 2.575 334 I HA 0.167 4.299 4.170 -0.064 0.000 0.285 334 I C -0.075 175.830 176.117 -0.354 0.000 1.085 334 I CA 0.009 61.184 61.300 -0.209 0.000 1.403 334 I CB 0.257 38.281 38.000 0.039 0.000 1.409 334 I HN 0.336 nan 8.210 nan 0.000 0.557 335 Y N 5.393 125.769 120.300 0.126 0.000 2.524 335 Y HA 0.597 5.109 4.550 -0.064 0.000 0.347 335 Y C -0.294 175.647 175.900 0.068 0.000 1.005 335 Y CA -0.764 57.398 58.100 0.103 0.000 1.025 335 Y CB 1.858 40.329 38.460 0.018 0.000 1.275 335 Y HN 0.261 nan 8.280 nan 0.000 0.460 336 I N 3.439 124.142 120.570 0.220 0.000 2.439 336 I HA 0.404 4.536 4.170 -0.064 0.000 0.283 336 I C -1.163 174.961 176.117 0.011 0.000 1.023 336 I CA -0.906 60.416 61.300 0.037 0.000 1.100 336 I CB 1.450 39.414 38.000 -0.059 0.000 1.238 336 I HN 0.229 nan 8.210 nan 0.000 0.445 337 V N 5.044 124.914 119.914 -0.073 0.000 2.439 337 V HA 0.644 4.726 4.120 -0.064 0.000 0.282 337 V C 0.386 176.399 176.094 -0.135 0.000 1.039 337 V CA -0.224 62.006 62.300 -0.116 0.000 0.913 337 V CB 1.497 33.144 31.823 -0.295 0.000 0.983 337 V HN 0.900 nan 8.190 nan 0.000 0.460 338 T N 0.413 114.868 114.554 -0.164 0.000 2.787 338 T HA 0.552 4.864 4.350 -0.064 0.000 0.297 338 T C -0.459 173.874 174.700 -0.611 0.000 1.221 338 T CA -0.904 60.949 62.100 -0.412 0.000 1.006 338 T CB 1.782 70.508 68.868 -0.238 0.000 1.328 338 T HN 0.849 nan 8.240 nan 0.000 0.509 339 E N 0.392 120.003 120.200 -0.982 0.000 2.438 339 E HA 0.113 4.425 4.350 -0.064 0.000 0.261 339 E C -1.199 175.360 176.600 -0.070 0.000 1.103 339 E CA -0.710 55.370 56.400 -0.533 0.000 0.959 339 E CB 0.247 29.773 29.700 -0.291 0.000 0.958 339 E HN 0.632 nan 8.360 nan 0.000 0.447 340 Y N 2.801 123.086 120.300 -0.025 0.000 2.328 340 Y HA 0.254 4.767 4.550 -0.061 0.000 0.337 340 Y C -0.728 175.176 175.900 0.006 0.000 1.008 340 Y CA -1.307 56.799 58.100 0.010 0.000 1.129 340 Y CB 1.114 39.611 38.460 0.062 0.000 1.185 340 Y HN 0.448 nan 8.280 nan 0.000 0.476 341 M N 6.071 125.347 119.600 -0.541 0.000 2.069 341 M HA 0.143 4.585 4.480 -0.064 0.000 0.349 341 M C 1.234 177.056 176.300 -0.796 0.000 1.194 341 M CA -0.150 54.862 55.300 -0.479 0.000 1.081 341 M CB 0.743 33.176 32.600 -0.279 0.000 1.500 341 M HN 0.867 nan 8.290 nan 0.000 0.438 342 S N 2.557 117.903 115.700 -0.589 0.000 2.419 342 S HA -0.096 4.336 4.470 -0.064 0.000 0.235 342 S C 1.053 175.531 174.600 -0.202 0.000 1.019 342 S CA 0.949 58.919 58.200 -0.384 0.000 0.982 342 S CB -0.057 63.104 63.200 -0.066 0.000 0.789 342 S HN 0.598 nan 8.310 nan 0.000 0.490 343 K N 1.705 121.979 120.400 -0.210 0.000 2.397 343 K HA 0.377 4.659 4.320 -0.064 0.000 0.202 343 K C 1.340 177.893 176.600 -0.077 0.000 1.022 343 K CA 0.459 56.674 56.287 -0.120 0.000 1.141 343 K CB -0.207 32.121 32.500 -0.286 0.000 0.857 343 K HN 0.507 nan 8.250 nan 0.000 0.514 344 G N 1.995 110.716 108.800 -0.132 0.000 2.598 344 G HA2 -0.316 3.606 3.960 -0.064 0.000 0.244 344 G HA3 -0.316 3.606 3.960 -0.064 0.000 0.244 344 G C -0.121 174.740 174.900 -0.066 0.000 1.302 344 G CA -0.045 45.010 45.100 -0.075 0.000 0.903 344 G HN 0.395 nan 8.290 nan 0.000 0.575 345 S N -0.585 115.104 115.700 -0.019 0.000 2.585 345 S HA 0.445 4.876 4.470 -0.064 0.000 0.273 345 S C 1.510 176.128 174.600 0.031 0.000 1.339 345 S CA 0.362 58.554 58.200 -0.015 0.000 1.028 345 S CB 1.608 64.801 63.200 -0.011 0.000 0.906 345 S HN 1.938 nan 8.310 nan 0.000 0.528 346 L N 2.158 123.392 121.223 0.019 0.000 2.083 346 L HA 0.029 4.330 4.340 -0.064 0.000 0.209 346 L C 2.036 178.982 176.870 0.126 0.000 1.083 346 L CA 1.583 56.469 54.840 0.076 0.000 0.752 346 L CB -1.104 40.978 42.059 0.039 0.000 0.899 346 L HN 0.849 nan 8.230 nan 0.000 0.433 347 L N -0.260 121.008 121.223 0.074 0.000 1.989 347 L HA -0.221 4.081 4.340 -0.064 0.000 0.211 347 L C 2.099 179.017 176.870 0.079 0.000 1.071 347 L CA 2.130 57.014 54.840 0.073 0.000 0.749 347 L CB -1.035 41.047 42.059 0.039 0.000 0.890 347 L HN 0.358 nan 8.230 nan 0.000 0.431 348 D N -1.093 119.354 120.400 0.078 0.000 2.144 348 D HA -0.225 4.377 4.640 -0.064 0.000 0.200 348 D C 2.076 178.437 176.300 0.103 0.000 0.978 348 D CA 1.283 55.325 54.000 0.071 0.000 0.833 348 D CB -0.312 40.525 40.800 0.062 0.000 0.961 348 D HN 0.373 nan 8.370 nan 0.000 0.470 349 F N 1.613 121.561 119.950 -0.003 0.000 2.134 349 F HA -0.117 4.369 4.527 -0.067 0.000 0.299 349 F C 2.219 178.023 175.800 0.007 0.000 1.097 349 F CA 0.988 58.989 58.000 0.003 0.000 1.264 349 F CB -0.338 38.662 39.000 0.000 0.000 1.001 349 F HN -0.141 nan 8.300 nan 0.000 0.479 350 L N 0.407 121.670 121.223 0.067 0.000 2.083 350 L HA -0.213 4.089 4.340 -0.064 0.000 0.209 350 L C 2.169 178.993 176.870 -0.076 0.000 1.083 350 L CA 1.796 56.626 54.840 -0.017 0.000 0.752 350 L CB -0.683 41.411 42.059 0.058 0.000 0.899 350 L HN 0.167 nan 8.230 nan 0.000 0.433 351 K N -0.018 120.356 120.400 -0.044 0.000 2.410 351 K HA 0.198 4.479 4.320 -0.064 0.000 0.200 351 K C 0.687 177.241 176.600 -0.076 0.000 1.023 351 K CA 0.056 56.311 56.287 -0.052 0.000 1.149 351 K CB 0.313 32.805 32.500 -0.014 0.000 0.859 351 K HN 0.110 nan 8.250 nan 0.000 0.514 352 G N 2.036 110.765 108.800 -0.117 0.000 2.537 352 G HA2 0.032 3.953 3.960 -0.064 0.000 0.297 352 G HA3 0.032 3.953 3.960 -0.064 0.000 0.297 352 G C 0.570 175.375 174.900 -0.159 0.000 1.310 352 G CA -0.440 44.590 45.100 -0.117 0.000 1.027 352 G HN 0.337 nan 8.290 nan 0.000 0.505 353 E N -1.040 119.091 120.200 -0.115 0.000 2.153 353 E HA -0.143 4.168 4.350 -0.064 0.000 0.194 353 E C 1.926 178.455 176.600 -0.119 0.000 0.988 353 E CA 0.958 57.295 56.400 -0.104 0.000 0.811 353 E CB -0.193 29.494 29.700 -0.022 0.000 0.746 353 E HN 0.465 nan 8.360 nan 0.000 0.466 354 M N 0.843 120.352 119.600 -0.151 0.000 2.618 354 M HA 0.128 4.569 4.480 -0.064 0.000 0.240 354 M C 1.877 177.974 176.300 -0.338 0.000 1.123 354 M CA 0.796 56.012 55.300 -0.140 0.000 1.060 354 M CB 0.448 32.947 32.600 -0.169 0.000 1.535 354 M HN 0.300 nan 8.290 nan 0.000 0.507 355 G N 1.596 110.148 108.800 -0.413 0.000 2.545 355 G HA2 -0.116 3.806 3.960 -0.064 0.000 0.212 355 G HA3 -0.116 3.806 3.960 -0.064 0.000 0.212 355 G C 1.521 176.286 174.900 -0.226 0.000 1.144 355 G CA 0.058 44.935 45.100 -0.372 0.000 0.813 355 G HN 0.549 nan 8.290 nan 0.000 0.531 356 K N -0.370 119.848 120.400 -0.304 0.000 2.360 356 K HA -0.065 4.217 4.320 -0.064 0.000 0.201 356 K C 1.449 177.834 176.600 -0.359 0.000 1.046 356 K CA 0.997 57.069 56.287 -0.358 0.000 0.945 356 K CB -0.370 31.836 32.500 -0.490 0.000 0.750 356 K HN 0.369 nan 8.250 nan 0.000 0.464 357 Y N 1.418 121.683 120.300 -0.057 0.000 2.500 357 Y HA 0.260 4.771 4.550 -0.066 0.000 0.270 357 Y C 0.702 176.597 175.900 -0.009 0.000 1.134 357 Y CA -0.518 57.566 58.100 -0.027 0.000 1.293 357 Y CB 0.075 38.519 38.460 -0.026 0.000 1.063 357 Y HN -0.118 nan 8.280 nan 0.000 0.534 358 L N 1.667 122.947 121.223 0.095 0.000 2.456 358 L HA 0.119 4.420 4.340 -0.064 0.000 0.272 358 L C 0.398 177.316 176.870 0.080 0.000 1.189 358 L CA 0.136 55.030 54.840 0.089 0.000 0.846 358 L CB 0.292 42.393 42.059 0.071 0.000 1.111 358 L HN 0.030 nan 8.230 nan 0.000 0.475 359 R N 1.506 122.059 120.500 0.089 0.000 2.930 359 R HA 0.348 4.649 4.340 -0.064 0.000 0.257 359 R C 0.896 177.249 176.300 0.088 0.000 1.107 359 R CA -0.984 55.175 56.100 0.098 0.000 0.999 359 R CB 0.827 31.197 30.300 0.116 0.000 1.209 359 R HN 0.559 nan 8.270 nan 0.000 0.486 360 L N 1.568 122.857 121.223 0.110 0.000 2.051 360 L HA -0.191 4.111 4.340 -0.064 0.000 0.214 360 L C -0.790 176.143 176.870 0.106 0.000 1.076 360 L CA 2.330 57.227 54.840 0.094 0.000 0.758 360 L CB -1.038 41.073 42.059 0.087 0.000 0.890 360 L HN 0.373 nan 8.230 nan 0.000 0.433 361 P HA -0.172 nan 4.420 nan 0.000 0.216 361 P C 1.358 178.694 177.300 0.061 0.000 1.153 361 P CA 1.250 64.272 63.100 -0.130 0.000 0.848 361 P CB 0.120 31.596 31.700 -0.373 0.000 0.787 362 Q N -0.976 118.853 119.800 0.047 0.000 2.083 362 Q HA -0.044 4.257 4.340 -0.064 0.000 0.198 362 Q C 2.161 178.213 176.000 0.087 0.000 0.969 362 Q CA 1.156 57.003 55.803 0.073 0.000 0.838 362 Q CB -0.905 27.885 28.738 0.087 0.000 0.900 362 Q HN 0.211 nan 8.270 nan 0.000 0.436 363 L N -0.525 120.747 121.223 0.082 0.000 2.046 363 L HA -0.172 4.129 4.340 -0.064 0.000 0.208 363 L C 2.166 179.059 176.870 0.038 0.000 1.077 363 L CA 0.793 55.670 54.840 0.062 0.000 0.747 363 L CB -0.508 41.578 42.059 0.046 0.000 0.896 363 L HN 0.112 nan 8.230 nan 0.000 0.432 364 V N 0.021 119.963 119.914 0.046 0.000 2.427 364 V HA -0.305 3.776 4.120 -0.064 0.000 0.248 364 V C 2.135 178.262 176.094 0.055 0.000 1.051 364 V CA 2.098 64.389 62.300 -0.015 0.000 1.048 364 V CB -0.469 31.299 31.823 -0.091 0.000 0.666 364 V HN 0.514 nan 8.190 nan 0.000 0.456 365 D N -0.321 120.141 120.400 0.103 0.000 2.117 365 D HA -0.212 4.390 4.640 -0.064 0.000 0.197 365 D C 2.171 178.521 176.300 0.084 0.000 0.987 365 D CA 1.563 55.621 54.000 0.098 0.000 0.829 365 D CB -0.099 40.756 40.800 0.092 0.000 0.961 365 D HN 0.386 nan 8.370 nan 0.000 0.460 366 M N 0.077 119.722 119.600 0.075 0.000 2.117 366 M HA -0.070 4.371 4.480 -0.064 0.000 0.262 366 M C 2.400 178.759 176.300 0.099 0.000 1.065 366 M CA 1.419 56.761 55.300 0.070 0.000 1.114 366 M CB -0.231 32.406 32.600 0.061 0.000 1.361 366 M HN 0.120 nan 8.290 nan 0.000 0.408 367 A N 0.600 123.480 122.820 0.101 0.000 1.933 367 A HA -0.063 4.218 4.320 -0.064 0.000 0.218 367 A C 2.408 180.178 177.584 0.310 0.000 1.175 367 A CA 1.933 54.083 52.037 0.189 0.000 0.628 367 A CB -0.933 18.124 19.000 0.094 0.000 0.814 367 A HN 0.493 nan 8.150 nan 0.000 0.444 368 A N -0.711 122.221 122.820 0.187 0.000 1.902 368 A HA -0.230 4.052 4.320 -0.064 0.000 0.217 368 A C 2.139 179.800 177.584 0.128 0.000 1.181 368 A CA 1.698 53.826 52.037 0.151 0.000 0.623 368 A CB -0.603 18.459 19.000 0.105 0.000 0.818 368 A HN 0.656 nan 8.150 nan 0.000 0.443 369 Q N -0.546 119.323 119.800 0.114 0.000 2.061 369 Q HA -0.142 4.160 4.340 -0.064 0.000 0.204 369 Q C 2.110 178.171 176.000 0.101 0.000 0.984 369 Q CA 1.669 57.529 55.803 0.095 0.000 0.846 369 Q CB -0.357 28.422 28.738 0.069 0.000 0.902 369 Q HN 0.747 nan 8.270 nan 0.000 0.421 370 I N 0.596 121.248 120.570 0.135 0.000 2.208 370 I HA -0.286 3.846 4.170 -0.064 0.000 0.245 370 I C 2.429 178.587 176.117 0.068 0.000 1.097 370 I CA 0.958 62.342 61.300 0.140 0.000 1.363 370 I CB -0.455 37.703 38.000 0.264 0.000 1.051 370 I HN 0.172 nan 8.210 nan 0.000 0.413 371 A N -0.060 122.814 122.820 0.090 0.000 1.933 371 A HA -0.243 4.039 4.320 -0.064 0.000 0.218 371 A C 2.504 180.035 177.584 -0.089 0.000 1.175 371 A CA 2.166 54.127 52.037 -0.127 0.000 0.628 371 A CB -0.756 18.175 19.000 -0.115 0.000 0.814 371 A HN 0.429 nan 8.150 nan 0.000 0.444 372 S N -0.458 115.244 115.700 0.003 0.000 2.368 372 S HA -0.032 4.400 4.470 -0.064 0.000 0.225 372 S C 2.061 176.616 174.600 -0.074 0.000 1.030 372 S CA 1.839 60.061 58.200 0.037 0.000 0.999 372 S CB -0.745 62.538 63.200 0.139 0.000 0.844 372 S HN 0.672 nan 8.310 nan 0.000 0.459 373 G N 1.555 110.309 108.800 -0.076 0.000 2.421 373 G HA2 -0.150 3.771 3.960 -0.064 0.000 0.216 373 G HA3 -0.150 3.771 3.960 -0.064 0.000 0.216 373 G C 1.468 176.222 174.900 -0.244 0.000 1.171 373 G CA 1.065 46.061 45.100 -0.173 0.000 0.775 373 G HN 0.446 nan 8.290 nan 0.000 0.543 374 M N 1.213 120.585 119.600 -0.379 0.000 2.296 374 M HA 0.124 4.566 4.480 -0.064 0.000 0.265 374 M C 2.890 178.874 176.300 -0.527 0.000 1.064 374 M CA 0.817 55.685 55.300 -0.719 0.000 1.109 374 M CB -1.086 30.459 32.600 -1.759 0.000 1.396 374 M HN 0.330 nan 8.290 nan 0.000 0.430 375 A N -0.897 121.764 122.820 -0.265 0.000 1.930 375 A HA -0.210 4.072 4.320 -0.064 0.000 0.217 375 A C 2.128 179.682 177.584 -0.050 0.000 1.175 375 A CA 1.279 53.288 52.037 -0.046 0.000 0.627 375 A CB -1.032 17.984 19.000 0.026 0.000 0.815 375 A HN 0.505 nan 8.150 nan 0.000 0.443 376 Y N 0.588 120.732 120.300 -0.259 0.000 2.200 376 Y HA -0.150 4.359 4.550 -0.068 0.000 0.290 376 Y C 2.224 178.059 175.900 -0.109 0.000 1.137 376 Y CA 1.865 59.820 58.100 -0.241 0.000 1.163 376 Y CB -0.343 37.743 38.460 -0.624 0.000 0.988 376 Y HN 0.050 nan 8.280 nan 0.000 0.518 377 V N 0.888 120.700 119.914 -0.170 0.000 2.343 377 V HA -0.301 3.781 4.120 -0.064 0.000 0.247 377 V C 2.376 178.429 176.094 -0.067 0.000 1.051 377 V CA 2.243 64.473 62.300 -0.117 0.000 1.036 377 V CB -0.741 31.088 31.823 0.010 0.000 0.654 377 V HN 0.510 nan 8.190 nan 0.000 0.451 378 E N 1.029 121.199 120.200 -0.050 0.000 2.058 378 E HA -0.284 4.027 4.350 -0.064 0.000 0.194 378 E C 2.325 178.926 176.600 0.003 0.000 0.997 378 E CA 1.787 58.214 56.400 0.044 0.000 0.801 378 E CB -0.110 29.670 29.700 0.133 0.000 0.746 378 E HN 0.738 nan 8.360 nan 0.000 0.450 379 R N -0.538 119.930 120.500 -0.053 0.000 2.307 379 R HA 0.031 4.333 4.340 -0.064 0.000 0.199 379 R C 1.477 177.721 176.300 -0.094 0.000 1.000 379 R CA 0.601 56.668 56.100 -0.054 0.000 1.023 379 R CB 0.055 30.336 30.300 -0.033 0.000 0.908 379 R HN 0.194 nan 8.270 nan 0.000 0.473 380 M N 1.026 120.539 119.600 -0.145 0.000 2.428 380 M HA 0.129 4.571 4.480 -0.064 0.000 0.239 380 M C -0.281 176.016 176.300 -0.004 0.000 1.121 380 M CA 0.108 55.359 55.300 -0.083 0.000 1.019 380 M CB -0.424 32.086 32.600 -0.149 0.000 1.485 380 M HN 0.163 nan 8.290 nan 0.000 0.484 381 N N 0.256 118.936 118.700 -0.034 0.000 2.758 381 N HA -0.215 4.486 4.740 -0.064 0.000 0.248 381 N C -1.172 174.217 175.510 -0.202 0.000 1.076 381 N CA 0.720 53.713 53.050 -0.096 0.000 0.696 381 N CB -1.803 36.597 38.487 -0.144 0.000 0.979 381 N HN 0.353 nan 8.380 nan 0.000 0.550 382 Y N -1.204 119.085 120.300 -0.019 0.000 2.621 382 Y HA 0.738 5.248 4.550 -0.066 0.000 0.334 382 Y C 0.611 176.545 175.900 0.057 0.000 1.074 382 Y CA -0.755 57.350 58.100 0.009 0.000 1.149 382 Y CB 1.613 40.072 38.460 -0.002 0.000 1.302 382 Y HN -0.143 nan 8.280 nan 0.000 0.501 383 V N 1.000 121.083 119.914 0.282 0.000 2.760 383 V HA 0.144 4.226 4.120 -0.064 0.000 0.309 383 V C 0.293 176.524 176.094 0.228 0.000 1.077 383 V CA -0.736 61.707 62.300 0.238 0.000 0.910 383 V CB 1.694 33.639 31.823 0.202 0.000 1.008 383 V HN 0.915 nan 8.190 nan 0.000 0.424 384 H N 3.743 122.904 119.070 0.151 0.000 2.355 384 H HA 0.105 4.625 4.556 -0.060 0.000 0.303 384 H C 1.464 176.832 175.328 0.066 0.000 1.061 384 H CA 1.788 57.885 56.048 0.083 0.000 1.368 384 H CB 0.463 30.235 29.762 0.017 0.000 1.412 384 H HN 0.736 nan 8.280 nan 0.000 0.523 385 R N -0.795 119.871 120.500 0.276 0.000 3.862 385 R HA -0.177 4.125 4.340 -0.064 0.000 0.470 385 R C -0.333 176.133 176.300 0.278 0.000 0.879 385 R CA 1.385 57.631 56.100 0.243 0.000 1.508 385 R CB -1.390 28.840 30.300 -0.115 0.000 2.170 385 R HN 0.304 nan 8.270 nan 0.000 0.496 386 D N 0.213 120.865 120.400 0.419 0.000 2.940 386 D HA 0.147 4.749 4.640 -0.064 0.000 0.366 386 D C -1.110 175.358 176.300 0.280 0.000 1.446 386 D CA -0.429 53.756 54.000 0.309 0.000 0.780 386 D CB 0.348 41.223 40.800 0.125 0.000 1.206 386 D HN 0.012 nan 8.370 nan 0.000 0.454 387 L N 1.668 123.019 121.223 0.214 0.000 2.418 387 L HA 0.609 4.911 4.340 -0.064 0.000 0.274 387 L C -0.347 176.562 176.870 0.066 0.000 1.135 387 L CA 0.300 55.117 54.840 -0.039 0.000 0.870 387 L CB 0.216 42.325 42.059 0.082 0.000 1.154 387 L HN 0.226 nan 8.230 nan 0.000 0.462 388 A N 3.892 126.671 122.820 -0.069 0.000 2.566 388 A HA 0.699 4.981 4.320 -0.064 0.000 0.290 388 A C 0.469 178.004 177.584 -0.083 0.000 1.071 388 A CA -0.130 51.826 52.037 -0.135 0.000 0.658 388 A CB 0.224 18.782 19.000 -0.738 0.000 1.285 388 A HN 0.935 nan 8.150 nan 0.000 0.427 389 A N -0.024 122.801 122.820 0.008 0.000 1.933 389 A HA 0.243 4.525 4.320 -0.064 0.000 0.218 389 A C 2.169 179.729 177.584 -0.040 0.000 1.175 389 A CA 2.684 54.734 52.037 0.022 0.000 0.628 389 A CB -0.935 18.125 19.000 0.100 0.000 0.814 389 A HN 2.172 nan 8.150 nan 0.000 0.444 390 A N -0.338 122.415 122.820 -0.111 0.000 2.121 390 A HA -0.088 4.194 4.320 -0.064 0.000 0.218 390 A C 1.453 178.975 177.584 -0.102 0.000 1.154 390 A CA 1.377 53.348 52.037 -0.110 0.000 0.679 390 A CB -0.324 18.572 19.000 -0.172 0.000 0.795 390 A HN 0.499 nan 8.150 nan 0.000 0.458 391 N N -0.238 118.389 118.700 -0.121 0.000 2.214 391 N HA 0.202 4.903 4.740 -0.064 0.000 0.214 391 N C -0.571 174.868 175.510 -0.119 0.000 1.132 391 N CA 0.125 53.110 53.050 -0.109 0.000 0.856 391 N CB 0.647 39.074 38.487 -0.100 0.000 1.020 391 N HN 0.243 nan 8.380 nan 0.000 0.509 392 I N 1.471 121.987 120.570 -0.090 0.000 2.412 392 I HA 0.366 4.498 4.170 -0.064 0.000 0.296 392 I C 0.215 176.292 176.117 -0.067 0.000 0.987 392 I CA -0.616 60.637 61.300 -0.077 0.000 1.180 392 I CB 1.711 39.684 38.000 -0.045 0.000 1.340 392 I HN -0.222 nan 8.210 nan 0.000 0.455 393 L N 5.725 126.903 121.223 -0.074 0.000 2.331 393 L HA 0.647 4.948 4.340 -0.064 0.000 0.275 393 L C -0.469 176.326 176.870 -0.125 0.000 1.022 393 L CA -0.930 53.853 54.840 -0.095 0.000 0.812 393 L CB 2.186 44.190 42.059 -0.093 0.000 1.257 393 L HN 0.205 nan 8.230 nan 0.000 0.435 394 V N 1.148 120.952 119.914 -0.184 0.000 2.628 394 V HA 0.794 4.876 4.120 -0.064 0.000 0.306 394 V C 0.392 176.325 176.094 -0.268 0.000 1.045 394 V CA -0.360 61.779 62.300 -0.269 0.000 0.905 394 V CB 1.573 33.107 31.823 -0.482 0.000 0.997 394 V HN 0.934 nan 8.190 nan 0.000 0.436 395 G N 1.766 110.429 108.800 -0.229 0.000 3.251 395 G HA2 0.549 4.471 3.960 -0.064 0.000 0.248 395 G HA3 0.549 4.471 3.960 -0.064 0.000 0.248 395 G C -0.728 174.082 174.900 -0.149 0.000 1.320 395 G CA -0.541 44.451 45.100 -0.179 0.000 0.982 395 G HN 0.495 nan 8.290 nan 0.000 0.575 396 E N 0.477 120.627 120.200 -0.083 0.000 2.415 396 E HA 0.023 4.334 4.350 -0.064 0.000 0.262 396 E C 0.441 177.015 176.600 -0.043 0.000 1.038 396 E CA 0.368 56.741 56.400 -0.045 0.000 0.921 396 E CB 0.736 30.431 29.700 -0.008 0.000 0.950 396 E HN 0.604 nan 8.360 nan 0.000 0.438 397 N N 1.377 120.062 118.700 -0.025 0.000 2.741 397 N HA -0.257 4.445 4.740 -0.064 0.000 0.251 397 N C -0.544 174.949 175.510 -0.028 0.000 1.112 397 N CA 0.710 53.753 53.050 -0.012 0.000 0.750 397 N CB -0.897 37.587 38.487 -0.005 0.000 1.119 397 N HN 0.475 nan 8.380 nan 0.000 0.561 398 L N -2.959 118.220 121.223 -0.074 0.000 4.001 398 L HA -0.212 4.089 4.340 -0.064 0.000 0.413 398 L C -0.144 176.669 176.870 -0.096 0.000 1.185 398 L CA 1.015 55.784 54.840 -0.118 0.000 0.963 398 L CB -2.119 39.923 42.059 -0.028 0.000 1.976 398 L HN 0.222 nan 8.230 nan 0.000 0.939 399 V N -0.839 119.023 119.914 -0.087 0.000 2.740 399 V HA 0.110 4.191 4.120 -0.064 0.000 0.303 399 V C 0.906 176.952 176.094 -0.081 0.000 1.054 399 V CA -0.070 62.194 62.300 -0.059 0.000 1.106 399 V CB 1.257 33.052 31.823 -0.046 0.000 0.957 399 V HN 0.469 nan 8.190 nan 0.000 0.486 400 C N 5.609 124.883 119.300 -0.044 0.000 2.417 400 C HA 0.638 5.060 4.460 -0.064 0.000 0.324 400 C C 0.021 175.003 174.990 -0.014 0.000 1.240 400 C CA -1.144 57.848 59.018 -0.042 0.000 1.632 400 C CB 0.870 28.601 27.740 -0.015 0.000 2.241 400 C HN 0.876 nan 8.230 nan 0.000 0.499 401 K N 2.168 122.554 120.400 -0.024 0.000 2.482 401 K HA 0.536 4.817 4.320 -0.064 0.000 0.251 401 K C -1.190 175.404 176.600 -0.010 0.000 0.936 401 K CA -0.594 55.696 56.287 0.005 0.000 0.791 401 K CB 2.111 34.616 32.500 0.009 0.000 1.213 401 K HN 0.408 nan 8.250 nan 0.000 0.428 402 V N 2.352 122.267 119.914 0.001 0.000 2.585 402 V HA 0.323 4.405 4.120 -0.064 0.000 0.296 402 V C 0.277 176.310 176.094 -0.102 0.000 1.035 402 V CA 0.177 62.417 62.300 -0.100 0.000 1.084 402 V CB 0.744 32.490 31.823 -0.128 0.000 0.953 402 V HN 0.959 nan 8.190 nan 0.000 0.483 403 A N 3.150 125.817 122.820 -0.255 0.000 2.524 403 A HA 0.768 5.049 4.320 -0.064 0.000 0.286 403 A C -0.419 176.938 177.584 -0.379 0.000 1.203 403 A CA -0.634 51.269 52.037 -0.225 0.000 0.736 403 A CB 0.936 19.913 19.000 -0.038 0.000 1.322 403 A HN 0.817 nan 8.150 nan 0.000 0.424 404 D N -1.292 118.996 120.400 -0.188 0.000 3.241 404 D HA -0.133 4.469 4.640 -0.064 0.000 0.248 404 D C -0.626 175.478 176.300 -0.326 0.000 1.093 404 D CA 0.907 54.831 54.000 -0.126 0.000 0.940 404 D CB -1.519 39.244 40.800 -0.062 0.000 0.980 404 D HN 0.425 nan 8.370 nan 0.000 0.421 405 F N -0.427 119.434 119.950 -0.149 0.000 2.660 405 F HA 0.368 4.856 4.527 -0.065 0.000 0.297 405 F C 2.233 177.882 175.800 -0.251 0.000 1.132 405 F CA -0.090 57.739 58.000 -0.285 0.000 1.372 405 F CB 0.202 39.072 39.000 -0.216 0.000 1.003 405 F HN 0.332 nan 8.300 nan 0.000 0.524 406 G N 0.664 109.426 108.800 -0.064 0.000 2.469 406 G HA2 -0.191 3.731 3.960 -0.064 0.000 0.220 406 G HA3 -0.191 3.731 3.960 -0.064 0.000 0.220 406 G C 1.149 175.985 174.900 -0.107 0.000 1.136 406 G CA 0.584 45.637 45.100 -0.078 0.000 0.759 406 G HN 0.393 nan 8.290 nan 0.000 0.562 407 L N 0.809 121.945 121.223 -0.146 0.000 3.108 407 L HA 0.555 4.856 4.340 -0.064 0.000 0.251 407 L C 0.404 177.167 176.870 -0.179 0.000 1.315 407 L CA -0.618 54.124 54.840 -0.163 0.000 1.048 407 L CB 0.500 42.456 42.059 -0.172 0.000 1.432 407 L HN 0.183 nan 8.230 nan 0.000 0.543 408 A N 0.901 123.647 122.820 -0.124 0.000 2.304 408 A HA 0.866 5.148 4.320 -0.064 0.000 0.323 408 A C -0.133 177.482 177.584 0.052 0.000 1.195 408 A CA -0.402 51.609 52.037 -0.043 0.000 0.826 408 A CB 1.170 20.177 19.000 0.011 0.000 1.184 408 A HN 0.443 nan 8.150 nan 0.000 0.496 409 R N 1.192 121.768 120.500 0.126 0.000 2.831 409 R HA 0.549 4.851 4.340 -0.064 0.000 0.266 409 R C -0.699 175.694 176.300 0.155 0.000 1.051 409 R CA -0.921 55.270 56.100 0.152 0.000 0.943 409 R CB 1.383 31.699 30.300 0.026 0.000 1.228 409 R HN 0.681 nan 8.270 nan 0.000 0.467 426 I N 1.444 122.135 120.570 0.201 0.000 2.423 426 I HA -0.187 3.945 4.170 -0.064 0.000 0.254 426 I C 1.636 177.826 176.117 0.122 0.000 1.151 426 I CA 1.241 62.607 61.300 0.110 0.000 1.421 426 I CB 0.321 38.330 38.000 0.014 0.000 1.079 426 I HN 0.033 nan 8.210 nan 0.000 0.431 427 K N -0.192 120.332 120.400 0.207 0.000 2.439 427 K HA -0.125 4.157 4.320 -0.064 0.000 0.197 427 K C 1.437 178.087 176.600 0.083 0.000 1.041 427 K CA 0.971 57.301 56.287 0.072 0.000 0.970 427 K CB 0.018 32.467 32.500 -0.085 0.000 0.773 427 K HN 0.521 nan 8.250 nan 0.000 0.479 428 W N 0.925 122.361 121.300 0.227 0.000 3.058 428 W HA 0.121 4.740 4.660 -0.069 0.000 0.306 428 W C -0.021 176.680 176.519 0.303 0.000 1.188 428 W CA -0.106 57.408 57.345 0.282 0.000 1.651 428 W CB 0.560 30.149 29.460 0.214 0.000 1.051 428 W HN -0.201 nan 8.180 nan 0.000 0.592 429 T N 1.736 116.498 114.554 0.346 0.000 2.817 429 T HA 0.477 4.788 4.350 -0.064 0.000 0.293 429 T C 0.419 174.911 174.700 -0.346 0.000 0.964 429 T CA -0.303 61.851 62.100 0.090 0.000 1.085 429 T CB 1.899 70.801 68.868 0.056 0.000 0.921 429 T HN -0.011 nan 8.240 nan 0.000 0.502 430 A N 5.360 127.796 122.820 -0.640 0.000 2.520 430 A HA 0.315 4.596 4.320 -0.064 0.000 0.235 430 A C -1.137 175.875 177.584 -0.954 0.000 1.065 430 A CA -1.056 50.152 52.037 -1.381 0.000 0.764 430 A CB -0.215 18.318 19.000 -0.778 0.000 1.002 430 A HN 0.537 nan 8.150 nan 0.000 0.502 431 P HA -0.256 nan 4.420 nan 0.000 0.213 431 P C 1.523 178.474 177.300 -0.581 0.000 1.176 431 P CA 1.799 64.515 63.100 -0.640 0.000 0.919 431 P CB -0.012 31.379 31.700 -0.515 0.000 0.791 432 E N 0.328 120.237 120.200 -0.485 0.000 2.130 432 E HA -0.242 4.070 4.350 -0.064 0.000 0.196 432 E C 1.866 178.197 176.600 -0.448 0.000 0.998 432 E CA 2.134 58.306 56.400 -0.381 0.000 0.806 432 E CB -1.307 28.311 29.700 -0.136 0.000 0.738 432 E HN 0.197 nan 8.360 nan 0.000 0.459 433 A N 1.773 124.254 122.820 -0.565 0.000 1.872 433 A HA 0.196 4.477 4.320 -0.064 0.000 0.214 433 A C 2.515 179.662 177.584 -0.728 0.000 1.187 433 A CA 2.029 53.540 52.037 -0.876 0.000 0.614 433 A CB -0.663 17.592 19.000 -1.242 0.000 0.826 433 A HN 0.427 nan 8.150 nan 0.000 0.442 434 A N -0.745 121.760 122.820 -0.524 0.000 2.014 434 A HA 0.158 4.440 4.320 -0.064 0.000 0.218 434 A C 2.111 179.523 177.584 -0.288 0.000 1.163 434 A CA 1.259 53.116 52.037 -0.300 0.000 0.652 434 A CB -0.373 18.477 19.000 -0.249 0.000 0.808 434 A HN 0.448 nan 8.150 nan 0.000 0.449 435 L N -2.595 118.337 121.223 -0.484 0.000 2.130 435 L HA 0.013 4.314 4.340 -0.064 0.000 0.200 435 L C 1.641 178.261 176.870 -0.416 0.000 1.075 435 L CA 0.828 55.312 54.840 -0.593 0.000 0.768 435 L CB -0.225 41.151 42.059 -1.139 0.000 0.933 435 L HN 0.480 nan 8.230 nan 0.000 0.451 436 Y N -0.523 119.718 120.300 -0.098 0.000 2.467 436 Y HA 0.431 4.943 4.550 -0.064 0.000 0.250 436 Y C 1.522 177.402 175.900 -0.034 0.000 1.155 436 Y CA -0.483 57.582 58.100 -0.059 0.000 1.249 436 Y CB -0.316 38.107 38.460 -0.062 0.000 1.146 436 Y HN 0.201 nan 8.280 nan 0.000 0.524 437 G N 1.372 110.179 108.800 0.012 0.000 2.176 437 G HA2 -0.357 3.564 3.960 -0.064 0.000 0.252 437 G HA3 -0.357 3.564 3.960 -0.064 0.000 0.252 437 G C 0.504 175.470 174.900 0.110 0.000 1.024 437 G CA -0.108 45.067 45.100 0.125 0.000 0.755 437 G HN 0.403 nan 8.290 nan 0.000 0.507 438 R N -0.093 120.359 120.500 -0.081 0.000 3.657 438 R HA 0.402 4.703 4.340 -0.064 0.000 0.220 438 R C -0.261 175.972 176.300 -0.113 0.000 1.548 438 R CA -0.460 55.624 56.100 -0.027 0.000 1.465 438 R CB -0.343 29.957 30.300 -0.000 0.000 1.330 438 R HN 0.202 nan 8.270 nan 0.000 0.707 439 F N 0.825 120.793 119.950 0.030 0.000 2.445 439 F HA 0.153 4.641 4.527 -0.065 0.000 0.359 439 F C 1.218 177.052 175.800 0.057 0.000 1.101 439 F CA 0.204 58.230 58.000 0.044 0.000 1.177 439 F CB 1.174 40.203 39.000 0.048 0.000 1.110 439 F HN 0.236 nan 8.300 nan 0.000 0.522 440 T N 0.051 114.728 114.554 0.205 0.000 2.778 440 T HA 0.332 4.644 4.350 -0.064 0.000 0.293 440 T C 0.536 175.357 174.700 0.202 0.000 1.144 440 T CA -0.735 61.466 62.100 0.168 0.000 1.010 440 T CB 1.025 69.955 68.868 0.104 0.000 1.325 440 T HN 0.330 nan 8.240 nan 0.000 0.515 441 I N 0.833 121.515 120.570 0.187 0.000 2.454 441 I HA -0.011 4.121 4.170 -0.064 0.000 0.254 441 I C 1.929 178.193 176.117 0.244 0.000 1.156 441 I CA 1.535 62.988 61.300 0.256 0.000 1.433 441 I CB -0.497 37.638 38.000 0.225 0.000 1.082 441 I HN 0.518 nan 8.210 nan 0.000 0.432 442 K N 0.250 120.739 120.400 0.149 0.000 2.155 442 K HA 0.038 4.320 4.320 -0.064 0.000 0.203 442 K C 2.225 178.922 176.600 0.161 0.000 1.052 442 K CA 1.363 57.711 56.287 0.103 0.000 0.948 442 K CB -0.675 31.864 32.500 0.066 0.000 0.728 442 K HN 0.539 nan 8.250 nan 0.000 0.448 443 S N 0.929 116.724 115.700 0.158 0.000 2.481 443 S HA -0.070 4.362 4.470 -0.064 0.000 0.231 443 S C 1.357 176.137 174.600 0.300 0.000 0.996 443 S CA 0.842 59.130 58.200 0.147 0.000 0.942 443 S CB -0.001 63.193 63.200 -0.011 0.000 0.768 443 S HN 0.099 nan 8.310 nan 0.000 0.520 444 D N 1.544 122.154 120.400 0.351 0.000 2.194 444 D HA 0.072 4.673 4.640 -0.064 0.000 0.204 444 D C 1.984 178.605 176.300 0.535 0.000 0.964 444 D CA 0.485 54.774 54.000 0.480 0.000 0.846 444 D CB -0.277 40.847 40.800 0.540 0.000 0.962 444 D HN 0.279 nan 8.370 nan 0.000 0.490 445 V N 0.935 120.993 119.914 0.239 0.000 2.407 445 V HA -0.182 3.900 4.120 -0.064 0.000 0.248 445 V C 2.127 178.349 176.094 0.213 0.000 1.055 445 V CA 1.110 63.331 62.300 -0.131 0.000 1.049 445 V CB -0.383 31.225 31.823 -0.358 0.000 0.662 445 V HN 0.410 nan 8.190 nan 0.000 0.455 446 W N 1.043 122.437 121.300 0.156 0.000 2.355 446 W HA -0.189 4.437 4.660 -0.057 0.000 0.309 446 W C 2.460 179.212 176.519 0.388 0.000 1.206 446 W CA 1.987 59.505 57.345 0.289 0.000 1.284 446 W CB -0.622 28.983 29.460 0.241 0.000 1.145 446 W HN 0.315 nan 8.180 nan 0.000 0.502 447 S N 0.822 116.951 115.700 0.715 0.000 2.370 447 S HA -0.245 4.187 4.470 -0.064 0.000 0.226 447 S C 1.586 176.494 174.600 0.513 0.000 1.033 447 S CA 1.694 60.274 58.200 0.634 0.000 1.011 447 S CB -1.072 62.459 63.200 0.552 0.000 0.852 447 S HN 0.328 nan 8.310 nan 0.000 0.457 448 F N 2.465 122.615 119.950 0.333 0.000 2.171 448 F HA -0.030 4.436 4.527 -0.101 0.000 0.300 448 F C 2.204 178.076 175.800 0.120 0.000 1.090 448 F CA 1.186 59.334 58.000 0.247 0.000 1.293 448 F CB -0.850 38.330 39.000 0.301 0.000 1.013 448 F HN 0.217 nan 8.300 nan 0.000 0.486 449 G N 0.781 109.651 108.800 0.117 0.000 2.402 449 G HA2 -0.203 3.718 3.960 -0.064 0.000 0.216 449 G HA3 -0.203 3.718 3.960 -0.064 0.000 0.216 449 G C 1.622 176.609 174.900 0.145 0.000 1.162 449 G CA 0.988 45.977 45.100 -0.184 0.000 0.777 449 G HN 0.337 nan 8.290 nan 0.000 0.539 450 I N 0.703 121.498 120.570 0.375 0.000 2.315 450 I HA -0.020 4.112 4.170 -0.064 0.000 0.248 450 I C 2.628 178.790 176.117 0.075 0.000 1.117 450 I CA 0.578 61.985 61.300 0.178 0.000 1.404 450 I CB -1.082 36.912 38.000 -0.010 0.000 1.071 450 I HN 0.177 nan 8.210 nan 0.000 0.419 451 L N 0.525 121.819 121.223 0.117 0.000 2.079 451 L HA -0.200 4.102 4.340 -0.064 0.000 0.210 451 L C 2.520 179.320 176.870 -0.117 0.000 1.081 451 L CA 1.279 56.157 54.840 0.063 0.000 0.752 451 L CB -0.136 41.927 42.059 0.007 0.000 0.896 451 L HN 0.140 nan 8.230 nan 0.000 0.433 452 L N -0.453 120.602 121.223 -0.280 0.000 2.187 452 L HA -0.215 4.087 4.340 -0.064 0.000 0.213 452 L C 2.662 179.455 176.870 -0.128 0.000 1.100 452 L CA 1.799 56.464 54.840 -0.292 0.000 0.765 452 L CB -0.935 40.895 42.059 -0.382 0.000 0.904 452 L HN 0.533 nan 8.230 nan 0.000 0.437 453 T N -3.854 110.669 114.554 -0.052 0.000 2.942 453 T HA -0.122 4.190 4.350 -0.064 0.000 0.265 453 T C 1.564 176.250 174.700 -0.022 0.000 1.062 453 T CA 0.791 62.879 62.100 -0.020 0.000 1.139 453 T CB -0.154 68.703 68.868 -0.018 0.000 0.883 453 T HN 0.368 nan 8.240 nan 0.000 0.468 454 E N 1.201 121.403 120.200 0.003 0.000 2.051 454 E HA -0.015 4.297 4.350 -0.064 0.000 0.192 454 E C 2.253 178.870 176.600 0.028 0.000 0.991 454 E CA 1.116 57.546 56.400 0.050 0.000 0.799 454 E CB -0.382 29.404 29.700 0.144 0.000 0.748 454 E HN 0.450 nan 8.360 nan 0.000 0.449 455 L N 0.847 122.071 121.223 0.001 0.000 2.083 455 L HA -0.151 4.151 4.340 -0.064 0.000 0.209 455 L C 2.629 179.498 176.870 -0.002 0.000 1.083 455 L CA 1.606 56.445 54.840 -0.002 0.000 0.752 455 L CB -0.544 41.491 42.059 -0.040 0.000 0.899 455 L HN 0.287 nan 8.230 nan 0.000 0.433 456 T N -5.577 108.967 114.554 -0.016 0.000 3.129 456 T HA -0.004 4.308 4.350 -0.064 0.000 0.251 456 T C 1.173 175.874 174.700 0.001 0.000 1.117 456 T CA 0.744 62.841 62.100 -0.005 0.000 1.034 456 T CB -0.297 68.564 68.868 -0.012 0.000 0.968 456 T HN 0.403 nan 8.240 nan 0.000 0.526 457 T N -1.558 112.995 114.554 -0.001 0.000 3.170 457 T HA 0.333 4.644 4.350 -0.064 0.000 0.288 457 T C 0.240 174.938 174.700 -0.004 0.000 0.992 457 T CA -0.690 61.407 62.100 -0.004 0.000 0.909 457 T CB -0.007 68.854 68.868 -0.011 0.000 1.133 457 T HN 0.122 nan 8.240 nan 0.000 0.530 458 K N 0.974 121.374 120.400 -0.000 0.000 3.167 458 K HA -0.146 4.136 4.320 -0.064 0.000 0.272 458 K C 1.059 177.663 176.600 0.007 0.000 1.137 458 K CA 0.760 57.042 56.287 -0.009 0.000 0.800 458 K CB -2.364 30.115 32.500 -0.035 0.000 1.253 458 K HN 1.353 nan 8.250 nan 0.000 0.497 459 G N 0.074 108.893 108.800 0.032 0.000 2.136 459 G HA2 -0.317 3.605 3.960 -0.064 0.000 0.242 459 G HA3 -0.317 3.605 3.960 -0.064 0.000 0.242 459 G C 0.040 174.980 174.900 0.068 0.000 0.989 459 G CA 0.246 45.383 45.100 0.061 0.000 0.682 459 G HN 0.210 nan 8.290 nan 0.000 0.522 460 R N -0.146 120.378 120.500 0.040 0.000 2.643 460 R HA 0.350 4.652 4.340 -0.064 0.000 0.270 460 R C 0.955 177.285 176.300 0.050 0.000 1.061 460 R CA -0.383 55.737 56.100 0.033 0.000 1.107 460 R CB 0.554 30.855 30.300 0.002 0.000 0.999 460 R HN 0.192 nan 8.270 nan 0.000 0.460 461 V N 5.783 125.734 119.914 0.062 0.000 2.585 461 V HA 0.045 4.127 4.120 -0.064 0.000 0.296 461 V C -1.663 174.389 176.094 -0.069 0.000 1.035 461 V CA -1.000 61.341 62.300 0.069 0.000 1.084 461 V CB 0.532 32.419 31.823 0.105 0.000 0.953 461 V HN 0.620 nan 8.190 nan 0.000 0.483 462 P HA 0.084 nan 4.420 nan 0.000 0.269 462 P C -0.682 176.507 177.300 -0.184 0.000 1.217 462 P CA 0.004 62.867 63.100 -0.394 0.000 0.783 462 P CB -0.011 31.267 31.700 -0.703 0.000 0.898 463 Y N -1.564 118.642 120.300 -0.157 0.000 2.988 463 Y HA -0.172 4.341 4.550 -0.061 0.000 0.193 463 Y C -1.523 174.335 175.900 -0.071 0.000 1.388 463 Y CA -0.462 57.585 58.100 -0.089 0.000 0.904 463 Y CB -2.507 35.886 38.460 -0.112 0.000 1.297 463 Y HN 0.374 nan 8.280 nan 0.000 0.432 464 P HA 0.102 nan 4.420 nan 0.000 0.264 464 P C 1.194 178.508 177.300 0.022 0.000 1.183 464 P CA 1.578 64.689 63.100 0.019 0.000 0.763 464 P CB 1.100 32.800 31.700 0.000 0.000 0.807 465 G N 2.001 110.810 108.800 0.014 0.000 2.166 465 G HA2 -0.287 3.634 3.960 -0.064 0.000 0.260 465 G HA3 -0.287 3.634 3.960 -0.064 0.000 0.260 465 G C 0.080 174.973 174.900 -0.011 0.000 0.986 465 G CA 0.208 45.308 45.100 0.001 0.000 0.683 465 G HN 0.528 nan 8.290 nan 0.000 0.527 466 M N 0.320 119.919 119.600 -0.002 0.000 2.243 466 M HA 0.532 4.974 4.480 -0.064 0.000 0.324 466 M C 0.534 176.813 176.300 -0.035 0.000 1.031 466 M CA -0.696 54.583 55.300 -0.036 0.000 0.949 466 M CB 2.300 34.870 32.600 -0.049 0.000 1.615 466 M HN 0.056 nan 8.290 nan 0.000 0.430 467 V N 4.337 124.221 119.914 -0.049 0.000 3.264 467 V HA 0.125 4.207 4.120 -0.064 0.000 0.304 467 V C 1.183 177.238 176.094 -0.066 0.000 1.086 467 V CA 0.013 62.290 62.300 -0.040 0.000 1.090 467 V CB 0.989 32.790 31.823 -0.036 0.000 1.112 467 V HN 0.933 nan 8.190 nan 0.000 0.472 468 N N 2.524 121.198 118.700 -0.044 0.000 2.061 468 N HA -0.186 4.516 4.740 -0.064 0.000 0.193 468 N C 1.771 177.228 175.510 -0.089 0.000 1.030 468 N CA 1.968 54.984 53.050 -0.058 0.000 0.856 468 N CB -0.384 38.092 38.487 -0.017 0.000 1.023 468 N HN 0.629 nan 8.380 nan 0.000 0.424 469 R N 1.404 121.861 120.500 -0.072 0.000 2.148 469 R HA -0.041 4.261 4.340 -0.064 0.000 0.223 469 R C 1.858 178.097 176.300 -0.102 0.000 1.088 469 R CA 0.883 56.936 56.100 -0.078 0.000 0.985 469 R CB 0.020 30.287 30.300 -0.055 0.000 0.880 469 R HN 0.325 nan 8.270 nan 0.000 0.451 470 E N -0.117 120.016 120.200 -0.113 0.000 2.152 470 E HA -0.110 4.202 4.350 -0.064 0.000 0.192 470 E C 1.785 178.267 176.600 -0.196 0.000 0.983 470 E CA 0.848 57.166 56.400 -0.136 0.000 0.818 470 E CB 0.260 29.883 29.700 -0.128 0.000 0.758 470 E HN 0.150 nan 8.360 nan 0.000 0.467 471 V N 1.407 121.174 119.914 -0.245 0.000 2.295 471 V HA -0.272 3.809 4.120 -0.064 0.000 0.246 471 V C 2.464 178.373 176.094 -0.308 0.000 1.049 471 V CA 1.432 63.492 62.300 -0.400 0.000 1.024 471 V CB -0.435 31.071 31.823 -0.528 0.000 0.648 471 V HN 0.362 nan 8.190 nan 0.000 0.447 472 L N -0.302 120.790 121.223 -0.218 0.000 2.017 472 L HA -0.192 4.109 4.340 -0.064 0.000 0.208 472 L C 2.501 179.295 176.870 -0.126 0.000 1.073 472 L CA 1.742 56.480 54.840 -0.170 0.000 0.745 472 L CB -0.599 41.374 42.059 -0.144 0.000 0.894 472 L HN 0.397 nan 8.230 nan 0.000 0.432 473 D N -0.658 119.675 120.400 -0.112 0.000 2.087 473 D HA -0.215 4.387 4.640 -0.064 0.000 0.192 473 D C 2.235 178.498 176.300 -0.062 0.000 0.993 473 D CA 1.102 55.055 54.000 -0.078 0.000 0.828 473 D CB -0.278 40.477 40.800 -0.077 0.000 0.968 473 D HN 0.287 nan 8.370 nan 0.000 0.448 474 Q N 0.471 120.214 119.800 -0.094 0.000 2.014 474 Q HA -0.144 4.158 4.340 -0.064 0.000 0.207 474 Q C 2.642 178.689 176.000 0.078 0.000 0.993 474 Q CA 1.544 57.315 55.803 -0.053 0.000 0.850 474 Q CB -0.931 27.680 28.738 -0.211 0.000 0.916 474 Q HN 0.417 nan 8.270 nan 0.000 0.417 475 V N -0.787 119.157 119.914 0.050 0.000 2.469 475 V HA -0.180 3.902 4.120 -0.064 0.000 0.251 475 V C 1.981 178.135 176.094 0.100 0.000 1.064 475 V CA 1.808 64.186 62.300 0.130 0.000 1.066 475 V CB -0.528 31.365 31.823 0.117 0.000 0.667 475 V HN 0.121 nan 8.190 nan 0.000 0.461 476 E N 0.950 121.166 120.200 0.027 0.000 2.152 476 E HA -0.068 4.243 4.350 -0.064 0.000 0.192 476 E C 2.290 178.917 176.600 0.046 0.000 0.983 476 E CA 0.938 57.349 56.400 0.018 0.000 0.818 476 E CB -0.270 29.419 29.700 -0.018 0.000 0.758 476 E HN 0.659 nan 8.360 nan 0.000 0.467 477 R N -0.238 120.294 120.500 0.052 0.000 2.328 477 R HA 0.059 4.361 4.340 -0.064 0.000 0.200 477 R C 1.029 177.385 176.300 0.092 0.000 0.983 477 R CA 0.632 56.769 56.100 0.061 0.000 1.062 477 R CB 0.195 30.524 30.300 0.050 0.000 0.956 477 R HN 0.211 nan 8.270 nan 0.000 0.479 478 G N 0.799 109.666 108.800 0.112 0.000 2.157 478 G HA2 -0.334 3.587 3.960 -0.064 0.000 0.239 478 G HA3 -0.334 3.587 3.960 -0.064 0.000 0.239 478 G C -0.107 174.872 174.900 0.131 0.000 0.982 478 G CA -0.039 45.130 45.100 0.115 0.000 0.650 478 G HN 0.469 nan 8.290 nan 0.000 0.527 479 Y N 2.281 122.610 120.300 0.049 0.000 2.411 479 Y HA 0.629 5.143 4.550 -0.061 0.000 0.333 479 Y C 0.585 176.519 175.900 0.057 0.000 1.186 479 Y CA -0.222 57.908 58.100 0.050 0.000 1.381 479 Y CB 0.562 39.043 38.460 0.035 0.000 1.273 479 Y HN 0.196 nan 8.280 nan 0.000 0.546 480 R N 6.001 126.050 120.500 -0.751 0.000 2.651 480 R HA 0.306 4.608 4.340 -0.064 0.000 0.278 480 R C -0.927 174.915 176.300 -0.764 0.000 1.010 480 R CA -1.071 54.709 56.100 -0.532 0.000 0.896 480 R CB 1.884 32.088 30.300 -0.159 0.000 1.211 480 R HN 0.868 nan 8.270 nan 0.000 0.456 481 M N 3.945 123.215 119.600 -0.551 0.000 2.252 481 M HA 0.094 4.535 4.480 -0.064 0.000 0.329 481 M C -1.589 174.711 176.300 0.000 0.000 1.101 481 M CA -0.554 54.563 55.300 -0.306 0.000 1.117 481 M CB 0.254 32.620 32.600 -0.390 0.000 1.563 481 M HN 0.220 nan 8.290 nan 0.000 0.445 482 P HA 0.073 nan 4.420 nan 0.000 0.277 482 P C -0.835 176.273 177.300 -0.320 0.000 1.271 482 P CA -0.669 62.350 63.100 -0.134 0.000 0.795 482 P CB 0.568 32.206 31.700 -0.105 0.000 1.101 483 C N 1.982 120.824 119.300 -0.764 0.000 2.651 483 C HA 0.247 4.668 4.460 -0.064 0.000 0.410 483 C C -1.981 172.886 174.990 -0.205 0.000 1.372 483 C CA -1.065 57.572 59.018 -0.635 0.000 1.707 483 C CB -1.569 25.837 27.740 -0.558 0.000 2.501 483 C HN 0.395 nan 8.230 nan 0.000 0.598 484 P HA 0.225 nan 4.420 nan 0.000 0.269 484 P C -2.507 174.775 177.300 -0.030 0.000 1.209 484 P CA -0.558 62.519 63.100 -0.039 0.000 0.776 484 P CB -0.040 31.654 31.700 -0.009 0.000 0.876 485 P HA -0.042 nan 4.420 nan 0.000 0.262 485 P C 0.106 177.415 177.300 0.015 0.000 1.182 485 P CA 0.765 63.861 63.100 -0.007 0.000 0.761 485 P CB 0.030 31.726 31.700 -0.007 0.000 0.795 486 E N -1.488 118.728 120.200 0.026 0.000 3.916 486 E HA -0.260 4.052 4.350 -0.064 0.000 0.331 486 E C 0.096 176.750 176.600 0.091 0.000 0.729 486 E CA 0.409 56.844 56.400 0.059 0.000 1.222 486 E CB -1.748 27.990 29.700 0.063 0.000 1.633 486 E HN 0.521 nan 8.360 nan 0.000 0.437 487 C N 2.107 121.445 119.300 0.064 0.000 2.499 487 C HA 0.352 4.773 4.460 -0.064 0.000 0.386 487 C C -2.028 173.021 174.990 0.099 0.000 1.293 487 C CA -1.632 57.433 59.018 0.079 0.000 1.884 487 C CB -0.208 27.556 27.740 0.041 0.000 2.509 487 C HN 0.010 nan 8.230 nan 0.000 0.566 488 P HA 0.063 nan 4.420 nan 0.000 0.265 488 P C 0.535 177.922 177.300 0.144 0.000 1.193 488 P CA 0.574 63.779 63.100 0.174 0.000 0.765 488 P CB 0.518 32.378 31.700 0.267 0.000 0.823 489 E N 2.471 122.739 120.200 0.115 0.000 2.160 489 E HA -0.194 4.118 4.350 -0.064 0.000 0.195 489 E C 1.713 178.401 176.600 0.146 0.000 0.991 489 E CA 2.061 58.528 56.400 0.112 0.000 0.810 489 E CB -0.603 29.142 29.700 0.076 0.000 0.742 489 E HN 0.460 nan 8.360 nan 0.000 0.466 490 S N -0.126 115.671 115.700 0.161 0.000 2.383 490 S HA -0.161 4.270 4.470 -0.064 0.000 0.229 490 S C 2.095 176.854 174.600 0.265 0.000 1.030 490 S CA 1.079 59.404 58.200 0.208 0.000 1.002 490 S CB -0.490 62.833 63.200 0.205 0.000 0.829 490 S HN 0.353 nan 8.310 nan 0.000 0.467 491 L N 0.650 122.019 121.223 0.243 0.000 2.109 491 L HA -0.070 4.232 4.340 -0.064 0.000 0.207 491 L C 2.941 179.800 176.870 -0.018 0.000 1.086 491 L CA 1.770 56.671 54.840 0.102 0.000 0.760 491 L CB -0.595 41.453 42.059 -0.017 0.000 0.910 491 L HN 0.573 nan 8.230 nan 0.000 0.437 492 H N -0.083 118.947 119.070 -0.066 0.000 2.389 492 H HA -0.180 4.337 4.556 -0.064 0.000 0.299 492 H C 1.483 176.694 175.328 -0.195 0.000 1.081 492 H CA 1.594 57.562 56.048 -0.134 0.000 1.345 492 H CB 0.312 30.035 29.762 -0.065 0.000 1.393 492 H HN 0.384 nan 8.280 nan 0.000 0.520 493 D N 0.861 121.183 120.400 -0.129 0.000 2.149 493 D HA -0.151 4.451 4.640 -0.064 0.000 0.198 493 D C 2.371 178.475 176.300 -0.326 0.000 0.990 493 D CA 0.589 54.472 54.000 -0.195 0.000 0.839 493 D CB -0.226 40.547 40.800 -0.045 0.000 0.948 493 D HN 0.324 nan 8.370 nan 0.000 0.460 494 L N 0.468 121.494 121.223 -0.329 0.000 2.046 494 L HA -0.108 4.193 4.340 -0.064 0.000 0.208 494 L C 2.353 178.869 176.870 -0.592 0.000 1.077 494 L CA 1.337 55.898 54.840 -0.466 0.000 0.747 494 L CB -0.365 41.376 42.059 -0.531 0.000 0.896 494 L HN -0.053 nan 8.230 nan 0.000 0.432 495 M N -1.960 117.197 119.600 -0.739 0.000 2.080 495 M HA -0.290 4.152 4.480 -0.064 0.000 0.260 495 M C 2.392 177.702 176.300 -1.650 0.000 1.068 495 M CA 1.987 56.506 55.300 -1.302 0.000 1.109 495 M CB -0.777 30.988 32.600 -1.392 0.000 1.342 495 M HN 0.356 nan 8.290 nan 0.000 0.405 496 C N 0.236 118.883 119.300 -1.088 0.000 2.422 496 C HA -0.144 4.278 4.460 -0.064 0.000 0.279 496 C C 2.656 177.381 174.990 -0.442 0.000 1.305 496 C CA 0.851 59.496 59.018 -0.621 0.000 1.757 496 C CB -1.164 26.331 27.740 -0.408 0.000 1.962 496 C HN 0.565 nan 8.230 nan 0.000 0.499 497 Q N -0.970 118.558 119.800 -0.453 0.000 2.167 497 Q HA -0.160 4.141 4.340 -0.064 0.000 0.202 497 Q C 2.293 178.099 176.000 -0.323 0.000 0.970 497 Q CA 1.526 57.138 55.803 -0.319 0.000 0.855 497 Q CB -0.230 28.324 28.738 -0.306 0.000 0.911 497 Q HN 0.707 nan 8.270 nan 0.000 0.438 498 C N -0.458 118.537 119.300 -0.508 0.000 2.432 498 C HA -0.093 4.329 4.460 -0.064 0.000 0.280 498 C C 1.267 176.088 174.990 -0.282 0.000 1.353 498 C CA 0.080 58.837 59.018 -0.435 0.000 1.766 498 C CB -0.687 26.692 27.740 -0.602 0.000 1.924 498 C HN 0.629 nan 8.230 nan 0.000 0.509 499 W N 1.281 122.322 121.300 -0.432 0.000 3.305 499 W HA 0.349 4.986 4.660 -0.038 0.000 0.392 499 W C 0.738 177.162 176.519 -0.158 0.000 1.121 499 W CA -0.942 55.974 57.345 -0.714 0.000 1.909 499 W CB -1.182 27.619 29.460 -1.098 0.000 1.065 499 W HN 0.302 nan 8.180 nan 0.000 0.714 500 R N 1.394 121.978 120.500 0.139 0.000 2.570 500 R HA -0.007 4.295 4.340 -0.064 0.000 0.277 500 R C 1.774 178.235 176.300 0.270 0.000 1.039 500 R CA 0.194 56.380 56.100 0.145 0.000 1.065 500 R CB 0.968 31.294 30.300 0.044 0.000 0.964 500 R HN -0.003 nan 8.270 nan 0.000 0.428 501 K N 1.550 122.081 120.400 0.218 0.000 2.044 501 K HA -0.211 4.070 4.320 -0.064 0.000 0.210 501 K C 0.279 176.959 176.600 0.132 0.000 1.049 501 K CA 1.710 58.114 56.287 0.194 0.000 0.927 501 K CB -0.019 32.556 32.500 0.125 0.000 0.713 501 K HN 0.489 nan 8.250 nan 0.000 0.443 502 D N -0.018 120.438 120.400 0.093 0.000 2.325 502 D HA 0.085 4.686 4.640 -0.064 0.000 0.251 502 D C -1.991 174.348 176.300 0.065 0.000 1.196 502 D CA -2.361 51.675 54.000 0.061 0.000 0.866 502 D CB 1.580 42.401 40.800 0.035 0.000 1.101 502 D HN -0.049 nan 8.370 nan 0.000 0.476 503 P HA -0.154 nan 4.420 nan 0.000 0.217 503 P C 0.648 177.967 177.300 0.031 0.000 1.148 503 P CA 1.000 64.137 63.100 0.061 0.000 0.828 503 P CB 0.303 32.028 31.700 0.041 0.000 0.783 504 E N -0.550 119.659 120.200 0.016 0.000 2.427 504 E HA -0.097 4.215 4.350 -0.064 0.000 0.196 504 E C 1.560 178.145 176.600 -0.026 0.000 1.028 504 E CA 0.675 57.072 56.400 -0.005 0.000 0.864 504 E CB -0.436 29.262 29.700 -0.005 0.000 0.813 504 E HN 0.512 nan 8.360 nan 0.000 0.514 505 E N 0.599 120.787 120.200 -0.019 0.000 2.230 505 E HA 0.015 4.326 4.350 -0.064 0.000 0.192 505 E C 0.373 176.924 176.600 -0.080 0.000 0.987 505 E CA 0.035 56.409 56.400 -0.045 0.000 0.841 505 E CB 0.162 29.849 29.700 -0.023 0.000 0.783 505 E HN 0.096 nan 8.360 nan 0.000 0.481 506 R N 2.587 123.053 120.500 -0.058 0.000 2.590 506 R HA 0.091 4.393 4.340 -0.064 0.000 0.274 506 R C -2.140 174.063 176.300 -0.161 0.000 1.061 506 R CA -1.348 54.692 56.100 -0.101 0.000 1.081 506 R CB -0.160 30.116 30.300 -0.040 0.000 0.984 506 R HN 0.035 nan 8.270 nan 0.000 0.448 507 P HA -0.041 nan 4.420 nan 0.000 0.271 507 P C -0.348 176.827 177.300 -0.208 0.000 1.233 507 P CA -0.209 62.733 63.100 -0.263 0.000 0.789 507 P CB 0.547 32.090 31.700 -0.262 0.000 0.951 508 T N -2.330 112.154 114.554 -0.118 0.000 2.899 508 T HA 0.279 4.591 4.350 -0.064 0.000 0.284 508 T C 1.016 175.667 174.700 -0.081 0.000 1.004 508 T CA -0.361 61.693 62.100 -0.078 0.000 1.043 508 T CB 0.079 68.963 68.868 0.027 0.000 1.013 508 T HN 0.112 nan 8.240 nan 0.000 0.518 509 F N 0.089 120.013 119.950 -0.043 0.000 2.293 509 F HA 0.078 4.559 4.527 -0.077 0.000 0.300 509 F C 2.554 178.311 175.800 -0.072 0.000 1.086 509 F CA 1.206 59.129 58.000 -0.128 0.000 1.375 509 F CB -0.407 38.505 39.000 -0.146 0.000 1.045 509 F HN 0.830 nan 8.300 nan 0.000 0.516 510 E N -0.642 119.656 120.200 0.163 0.000 2.077 510 E HA -0.293 4.019 4.350 -0.064 0.000 0.193 510 E C 2.187 178.855 176.600 0.113 0.000 0.989 510 E CA 1.306 57.779 56.400 0.121 0.000 0.800 510 E CB -0.383 29.383 29.700 0.111 0.000 0.746 510 E HN 0.507 nan 8.360 nan 0.000 0.452 511 Y N 1.048 121.350 120.300 0.002 0.000 2.163 511 Y HA -0.170 4.418 4.550 0.064 0.000 0.288 511 Y C 1.936 177.845 175.900 0.015 0.000 1.136 511 Y CA 1.607 59.706 58.100 -0.001 0.000 1.147 511 Y CB -0.203 38.226 38.460 -0.052 0.000 0.987 511 Y HN 0.019 nan 8.280 nan 0.000 0.509 512 L N 0.185 121.393 121.223 -0.027 0.000 2.046 512 L HA -0.263 4.038 4.340 -0.064 0.000 0.208 512 L C 2.729 179.580 176.870 -0.032 0.000 1.077 512 L CA 1.896 56.673 54.840 -0.106 0.000 0.747 512 L CB -0.734 41.196 42.059 -0.214 0.000 0.896 512 L HN 0.311 nan 8.230 nan 0.000 0.432 513 Q N -0.003 119.789 119.800 -0.012 0.000 2.084 513 Q HA -0.247 4.055 4.340 -0.064 0.000 0.202 513 Q C 2.275 178.288 176.000 0.023 0.000 0.978 513 Q CA 1.884 57.703 55.803 0.026 0.000 0.844 513 Q CB -0.049 28.714 28.738 0.042 0.000 0.898 513 Q HN 0.547 nan 8.270 nan 0.000 0.426 514 A N 0.204 123.015 122.820 -0.016 0.000 1.873 514 A HA -0.171 4.111 4.320 -0.064 0.000 0.215 514 A C 1.833 179.389 177.584 -0.048 0.000 1.186 514 A CA 1.144 53.161 52.037 -0.033 0.000 0.616 514 A CB -0.979 17.991 19.000 -0.050 0.000 0.823 514 A HN 0.588 nan 8.150 nan 0.000 0.442 515 F N 0.713 120.484 119.950 -0.298 0.000 2.095 515 F HA -0.197 4.303 4.527 -0.045 0.000 0.298 515 F C 1.905 177.652 175.800 -0.089 0.000 1.104 515 F CA 2.018 59.855 58.000 -0.272 0.000 1.232 515 F CB -0.257 38.474 39.000 -0.449 0.000 0.987 515 F HN 0.147 nan 8.300 nan 0.000 0.475 516 L N -0.030 121.305 121.223 0.185 0.000 2.056 516 L HA -0.172 4.130 4.340 -0.064 0.000 0.207 516 L C 2.385 179.268 176.870 0.022 0.000 1.078 516 L CA 1.584 56.477 54.840 0.089 0.000 0.749 516 L CB -0.828 41.317 42.059 0.142 0.000 0.901 516 L HN 0.146 nan 8.230 nan 0.000 0.433 517 E N 0.101 120.320 120.200 0.031 0.000 2.118 517 E HA -0.221 4.091 4.350 -0.064 0.000 0.195 517 E C 1.085 177.693 176.600 0.014 0.000 0.992 517 E CA 1.335 57.757 56.400 0.036 0.000 0.804 517 E CB -0.042 29.677 29.700 0.033 0.000 0.741 517 E HN 0.471 nan 8.360 nan 0.000 0.458 518 D N -0.824 119.545 120.400 -0.051 0.000 2.349 518 D HA -0.034 4.567 4.640 -0.064 0.000 0.214 518 D C 1.062 177.257 176.300 -0.175 0.000 1.063 518 D CA -0.028 53.919 54.000 -0.089 0.000 0.847 518 D CB -0.113 40.618 40.800 -0.115 0.000 0.933 518 D HN 0.135 nan 8.370 nan 0.000 0.513 519 Y N 1.002 121.063 120.300 -0.399 0.000 2.029 519 Y HA -0.361 4.063 4.550 -0.210 0.000 0.269 519 Y C 1.520 177.086 175.900 -0.557 0.000 1.201 519 Y CA 1.796 59.511 58.100 -0.640 0.000 1.115 519 Y CB -0.544 37.453 38.460 -0.772 0.000 0.945 519 Y HN -0.055 nan 8.280 nan 0.000 0.497 520 F N -0.580 119.274 119.950 -0.159 0.000 2.699 520 F HA -0.062 4.470 4.527 0.010 0.000 0.298 520 F C 2.337 178.042 175.800 -0.159 0.000 1.154 520 F CA 1.376 59.263 58.000 -0.188 0.000 1.457 520 F CB -0.656 38.312 39.000 -0.055 0.000 1.106 520 F HN 0.261 nan 8.300 nan 0.000 0.585 521 T N -6.153 108.375 114.554 -0.043 0.000 3.056 521 T HA 0.063 4.375 4.350 -0.064 0.000 0.243 521 T C 1.987 176.619 174.700 -0.113 0.000 0.995 521 T CA 0.723 62.799 62.100 -0.041 0.000 1.091 521 T CB -0.343 68.517 68.868 -0.013 0.000 0.990 521 T HN -0.021 nan 8.240 nan 0.000 0.464 522 S N 1.066 116.657 115.700 -0.182 0.000 2.458 522 S HA 0.112 4.544 4.470 -0.064 0.000 0.223 522 S C 1.897 176.337 174.600 -0.266 0.000 1.019 522 S CA 1.094 59.178 58.200 -0.194 0.000 0.937 522 S CB -0.143 62.945 63.200 -0.186 0.000 0.788 522 S HN 0.654 nan 8.310 nan 0.000 0.511 523 T N 0.384 114.666 114.554 -0.453 0.000 3.056 523 T HA 0.202 4.514 4.350 -0.064 0.000 0.243 523 T C 0.409 174.806 174.700 -0.505 0.000 0.995 523 T CA 0.245 62.039 62.100 -0.510 0.000 1.091 523 T CB 0.253 68.653 68.868 -0.781 0.000 0.990 523 T HN 0.018 nan 8.240 nan 0.000 0.464 524 E N 1.902 121.685 120.200 -0.694 0.000 3.588 524 E HA 0.209 4.521 4.350 -0.064 0.000 0.213 524 E C -1.937 174.590 176.600 -0.121 0.000 1.168 524 E CA -1.762 54.389 56.400 -0.414 0.000 1.254 524 E CB 1.256 30.602 29.700 -0.589 0.000 1.302 524 E HN 0.304 nan 8.360 nan 0.000 0.429 525 P HA -0.121 nan 4.420 nan 0.000 0.222 525 P C 0.725 178.058 177.300 0.056 0.000 1.147 525 P CA 0.905 64.005 63.100 0.000 0.000 0.790 525 P CB 0.588 32.270 31.700 -0.029 0.000 0.780 526 Q N -1.222 118.611 119.800 0.055 0.000 2.280 526 Q HA 0.037 4.339 4.340 -0.064 0.000 0.201 526 Q C 0.387 176.440 176.000 0.089 0.000 0.890 526 Q CA -0.659 55.176 55.803 0.053 0.000 0.947 526 Q CB -0.637 28.116 28.738 0.024 0.000 1.081 526 Q HN 0.409 nan 8.270 nan 0.000 0.502 527 Y N 2.542 122.884 120.300 0.070 0.000 2.810 527 Y HA -0.118 4.407 4.550 -0.043 0.000 0.332 527 Y C -0.146 175.797 175.900 0.071 0.000 1.243 527 Y CA 0.739 58.915 58.100 0.126 0.000 1.537 527 Y CB 0.462 39.109 38.460 0.311 0.000 1.265 527 Y HN -0.043 nan 8.280 nan 0.000 0.572 528 Q N 7.445 126.694 119.800 -0.920 0.000 2.305 528 Q HA 0.378 4.680 4.340 -0.064 0.000 0.271 528 Q C -2.382 173.054 176.000 -0.940 0.000 1.046 528 Q CA -2.143 53.202 55.803 -0.764 0.000 0.798 528 Q CB 1.827 30.376 28.738 -0.315 0.000 1.286 528 Q HN 0.612 nan 8.270 nan 0.000 0.435 529 P HA 0.239 nan 4.420 nan 0.000 0.270 529 P C -0.251 176.970 177.300 -0.130 0.000 1.221 529 P CA 0.119 63.072 63.100 -0.246 0.000 0.788 529 P CB 0.616 32.262 31.700 -0.090 0.000 0.904 530 G N -0.349 108.445 108.800 -0.011 0.000 2.870 530 G HA2 0.191 4.113 3.960 -0.064 0.000 0.299 530 G HA3 0.191 4.113 3.960 -0.064 0.000 0.299 530 G C 0.197 175.112 174.900 0.025 0.000 1.324 530 G CA -0.354 44.748 45.100 0.003 0.000 0.808 530 G HN 0.306 nan 8.290 nan 0.000 0.535 531 E N 0.041 120.254 120.200 0.021 0.000 2.106 531 E HA -0.068 4.243 4.350 -0.064 0.000 0.192 531 E C 1.288 177.904 176.600 0.026 0.000 0.984 531 E CA 1.102 57.514 56.400 0.020 0.000 0.806 531 E CB 0.172 29.878 29.700 0.010 0.000 0.750 531 E HN 0.444 nan 8.360 nan 0.000 0.458 532 N N -0.998 117.722 118.700 0.034 0.000 2.266 532 N HA 0.160 4.862 4.740 -0.064 0.000 0.217 532 N C 0.628 176.174 175.510 0.059 0.000 1.211 532 N CA 0.121 53.189 53.050 0.030 0.000 0.881 532 N CB 1.671 40.165 38.487 0.012 0.000 1.153 532 N HN 0.024 nan 8.380 nan 0.000 0.489 533 L N 0.000 121.280 121.223 0.094 0.000 2.949 533 L HA 0.000 4.302 4.340 -0.064 0.000 0.249 533 L CA 0.000 54.930 54.840 0.150 0.000 0.813 533 L CB 0.000 42.144 42.059 0.142 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502