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 3ad5_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 ATE 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 0.000 175.964 176.000 -0.060 0.000 1.003 230 Q CA 0.000 nan 55.803 nan 0.000 1.022 230 Q CB 0.000 nan 28.738 nan 0.000 1.108 231 K N 1.913 122.272 120.400 -0.068 0.000 2.355 231 K HA 0.476 5.071 4.320 0.458 0.000 0.270 231 K C -1.996 174.450 176.600 -0.258 0.000 1.003 231 K CA -0.875 55.319 56.287 -0.155 0.000 0.957 231 K CB 0.484 32.910 32.500 -0.123 0.000 0.939 231 K HN 0.647 nan 8.250 nan 0.000 0.482 232 P HA -0.104 nan 4.420 nan 0.000 0.272 232 P C 0.740 177.607 177.300 -0.721 0.000 1.240 232 P CA -0.330 62.282 63.100 -0.812 0.000 0.791 232 P CB 0.304 30.912 31.700 -1.822 0.000 0.978 233 W N 1.463 122.494 121.300 -0.447 0.000 2.350 233 W HA -0.166 4.772 4.660 0.463 0.000 0.289 233 W C 1.270 177.746 176.519 -0.072 0.000 1.215 233 W CA 0.917 58.180 57.345 -0.137 0.000 1.236 233 W CB -1.669 27.818 29.460 0.044 0.000 1.130 233 W HN 0.480 nan 8.180 nan 0.000 0.541 234 W N 1.429 122.299 121.300 -0.718 0.000 3.077 234 W HA 0.272 5.207 4.660 0.458 0.000 0.245 234 W C 1.310 177.681 176.519 -0.246 0.000 1.316 234 W CA 1.052 57.976 57.345 -0.702 0.000 1.537 234 W CB -1.003 27.769 29.460 -1.146 0.000 1.131 234 W HN -0.065 nan 8.180 nan 0.000 0.695 235 E N -0.005 119.927 120.200 -0.447 0.000 2.485 235 E HA -0.055 4.569 4.350 0.458 0.000 0.213 235 E C -0.021 176.514 176.600 -0.108 0.000 0.923 235 E CA -0.195 56.076 56.400 -0.215 0.000 1.054 235 E CB -0.001 29.530 29.700 -0.281 0.000 1.077 235 E HN -0.056 nan 8.360 nan 0.000 0.509 236 D N 2.552 122.905 120.400 -0.078 0.000 2.451 236 D HA -0.089 4.825 4.640 0.458 0.000 0.254 236 D C 1.174 177.517 176.300 0.071 0.000 1.204 236 D CA 0.267 54.303 54.000 0.061 0.000 0.896 236 D CB 0.798 41.678 40.800 0.134 0.000 1.136 236 D HN 0.078 nan 8.370 nan 0.000 0.499 237 E N 3.779 123.967 120.200 -0.021 0.000 2.333 237 E HA -0.185 4.439 4.350 0.458 0.000 0.198 237 E C 1.386 177.805 176.600 -0.301 0.000 1.007 237 E CA 0.698 56.957 56.400 -0.236 0.000 0.845 237 E CB -0.220 29.196 29.700 -0.474 0.000 0.766 237 E HN 0.686 nan 8.360 nan 0.000 0.507 238 W N 1.625 122.920 121.300 -0.008 0.000 2.737 238 W HA 0.142 5.079 4.660 0.461 0.000 0.262 238 W C 0.592 177.141 176.519 0.050 0.000 1.282 238 W CA -0.309 57.031 57.345 -0.007 0.000 1.386 238 W CB 0.096 29.548 29.460 -0.013 0.000 1.099 238 W HN 0.084 nan 8.180 nan 0.000 0.621 239 E N 1.681 122.043 120.200 0.269 0.000 2.415 239 E HA 0.154 4.779 4.350 0.458 0.000 0.263 239 E C -0.323 176.411 176.600 0.223 0.000 0.995 239 E CA 0.230 56.783 56.400 0.255 0.000 0.915 239 E CB 0.779 30.669 29.700 0.316 0.000 0.951 239 E HN -0.101 nan 8.360 nan 0.000 0.449 240 V N 2.101 122.151 119.914 0.227 0.000 2.823 240 V HA 0.716 5.111 4.120 0.458 0.000 0.312 240 V C -2.534 173.677 176.094 0.195 0.000 1.072 240 V CA -2.692 59.757 62.300 0.247 0.000 0.937 240 V CB 1.656 33.697 31.823 0.364 0.000 1.013 240 V HN 0.593 nan 8.190 nan 0.000 0.430 241 P HA 0.290 nan 4.420 nan 0.000 0.268 241 P C 0.552 177.906 177.300 0.089 0.000 1.205 241 P CA -0.132 63.024 63.100 0.093 0.000 0.771 241 P CB 0.579 32.329 31.700 0.083 0.000 0.858 242 R N 2.142 122.659 120.500 0.028 0.000 2.159 242 R HA -0.204 4.410 4.340 0.458 0.000 0.237 242 R C 1.055 177.386 176.300 0.052 0.000 1.131 242 R CA 1.590 57.712 56.100 0.037 0.000 0.982 242 R CB -0.041 30.219 30.300 -0.068 0.000 0.868 242 R HN 0.441 nan 8.270 nan 0.000 0.453 243 E N -0.678 119.533 120.200 0.019 0.000 2.265 243 E HA -0.124 4.500 4.350 0.458 0.000 0.196 243 E C 1.731 178.317 176.600 -0.024 0.000 0.996 243 E CA 1.700 58.098 56.400 -0.005 0.000 0.832 243 E CB -0.130 29.561 29.700 -0.014 0.000 0.756 243 E HN 0.501 nan 8.360 nan 0.000 0.491 244 T N -1.800 112.746 114.554 -0.013 0.000 3.051 244 T HA -0.003 4.621 4.350 0.458 0.000 0.269 244 T C 0.613 175.257 174.700 -0.094 0.000 1.127 244 T CA 0.354 62.374 62.100 -0.132 0.000 1.107 244 T CB -0.119 68.648 68.868 -0.168 0.000 0.898 244 T HN -0.052 nan 8.240 nan 0.000 0.517 245 L N 0.862 122.103 121.223 0.029 0.000 2.329 245 L HA 0.568 5.183 4.340 0.458 0.000 0.279 245 L C -0.174 176.698 176.870 0.004 0.000 1.014 245 L CA -0.958 53.915 54.840 0.055 0.000 0.814 245 L CB 2.146 44.282 42.059 0.128 0.000 1.257 245 L HN -0.029 nan 8.230 nan 0.000 0.424 246 K N 3.386 123.785 120.400 -0.002 0.000 2.450 246 K HA 0.468 5.063 4.320 0.458 0.000 0.257 246 K C -1.489 175.086 176.600 -0.042 0.000 0.953 246 K CA -0.832 55.441 56.287 -0.022 0.000 0.844 246 K CB 1.326 33.830 32.500 0.008 0.000 1.103 246 K HN 0.339 nan 8.250 nan 0.000 0.429 247 L N 4.958 126.082 121.223 -0.166 0.000 2.313 247 L HA 0.149 4.763 4.340 0.458 0.000 0.282 247 L C 0.832 177.697 176.870 -0.010 0.000 1.092 247 L CA 0.216 54.908 54.840 -0.246 0.000 0.831 247 L CB 1.318 42.850 42.059 -0.878 0.000 1.159 247 L HN 0.536 nan 8.230 nan 0.000 0.442 248 V N 1.471 121.519 119.914 0.224 0.000 2.806 248 V HA 0.190 4.584 4.120 0.458 0.000 0.239 248 V C 0.519 176.836 176.094 0.371 0.000 1.113 248 V CA 0.260 62.715 62.300 0.258 0.000 1.137 248 V CB 0.319 32.272 31.823 0.216 0.000 0.865 248 V HN 0.811 nan 8.190 nan 0.000 0.482 249 E N 0.750 121.169 120.200 0.366 0.000 2.246 249 E HA 0.373 4.998 4.350 0.458 0.000 0.266 249 E C -0.562 175.950 176.600 -0.147 0.000 0.880 249 E CA -0.716 55.761 56.400 0.129 0.000 0.762 249 E CB 1.801 31.534 29.700 0.054 0.000 1.180 249 E HN 0.217 nan 8.360 nan 0.000 0.416 250 R N 4.632 124.691 120.500 -0.735 0.000 2.347 250 R HA 0.190 4.805 4.340 0.458 0.000 0.304 250 R C 0.584 176.578 176.300 -0.510 0.000 1.072 250 R CA 0.143 55.531 56.100 -1.186 0.000 0.980 250 R CB 0.493 29.938 30.300 -1.425 0.000 0.986 250 R HN 0.668 nan 8.270 nan 0.000 0.448 251 L N 2.718 123.717 121.223 -0.374 0.000 2.470 251 L HA 0.386 5.000 4.340 0.458 0.000 0.219 251 L C 1.018 177.799 176.870 -0.149 0.000 1.071 251 L CA 0.198 54.938 54.840 -0.168 0.000 0.850 251 L CB 0.609 42.635 42.059 -0.055 0.000 1.040 251 L HN 0.772 nan 8.230 nan 0.000 0.475 252 G N -0.332 108.356 108.800 -0.185 0.000 2.673 252 G HA2 0.692 4.927 3.960 0.458 0.000 0.292 252 G HA3 0.692 4.927 3.960 0.458 0.000 0.292 252 G C -2.058 172.771 174.900 -0.118 0.000 1.450 252 G CA 0.032 45.063 45.100 -0.116 0.000 0.837 252 G HN 0.011 nan 8.290 nan 0.000 0.505 253 A N -0.484 122.291 122.820 -0.074 0.000 2.455 253 A HA 0.996 5.590 4.320 0.458 0.000 0.300 253 A C 0.055 177.621 177.584 -0.030 0.000 1.040 253 A CA 0.113 52.125 52.037 -0.042 0.000 0.697 253 A CB 1.831 20.799 19.000 -0.054 0.000 1.265 253 A HN 2.084 nan 8.150 nan 0.000 0.407 254 G N -0.639 108.150 108.800 -0.018 0.000 2.866 254 G HA2 0.455 4.690 3.960 0.458 0.000 0.289 254 G HA3 0.455 4.690 3.960 0.458 0.000 0.289 254 G C 0.356 175.172 174.900 -0.140 0.000 1.396 254 G CA 0.121 45.184 45.100 -0.060 0.000 0.848 254 G HN 0.764 nan 8.290 nan 0.000 0.515 255 Q N -1.345 118.261 119.800 -0.324 0.000 2.248 255 Q HA -0.092 4.522 4.340 0.458 0.000 0.208 255 Q C 1.031 176.688 176.000 -0.572 0.000 0.984 255 Q CA 1.833 57.295 55.803 -0.568 0.000 0.875 255 Q CB -0.158 27.991 28.738 -0.982 0.000 0.910 255 Q HN 0.460 nan 8.270 nan 0.000 0.433 256 F N -1.469 118.505 119.950 0.041 0.000 2.682 256 F HA 0.434 5.212 4.527 0.418 0.000 0.308 256 F C 0.942 176.769 175.800 0.044 0.000 1.093 256 F CA 0.387 58.416 58.000 0.048 0.000 1.244 256 F CB 1.206 40.259 39.000 0.088 0.000 1.052 256 F HN 0.130 nan 8.300 nan 0.000 0.573 257 G N -0.089 108.804 108.800 0.154 0.000 2.332 257 G HA2 0.200 4.435 3.960 0.458 0.000 0.265 257 G HA3 0.200 4.435 3.960 0.458 0.000 0.265 257 G C -1.469 173.516 174.900 0.143 0.000 1.329 257 G CA -0.976 44.208 45.100 0.140 0.000 0.949 257 G HN 0.007 nan 8.290 nan 0.000 0.476 258 E N -1.464 118.854 120.200 0.195 0.000 2.369 258 E HA 0.621 5.245 4.350 0.458 0.000 0.270 258 E C -1.300 175.434 176.600 0.223 0.000 0.909 258 E CA -0.910 55.598 56.400 0.179 0.000 0.775 258 E CB 3.137 33.012 29.700 0.292 0.000 1.270 258 E HN 0.384 nan 8.360 nan 0.000 0.445 259 V N 1.669 121.635 119.914 0.087 0.000 2.487 259 V HA 0.432 4.827 4.120 0.458 0.000 0.298 259 V C -1.290 174.810 176.094 0.010 0.000 1.028 259 V CA -0.738 61.633 62.300 0.120 0.000 0.860 259 V CB 0.860 32.726 31.823 0.072 0.000 0.991 259 V HN 0.597 nan 8.190 nan 0.000 0.427 260 W N 3.773 125.064 121.300 -0.016 0.000 2.844 260 W HA 0.648 5.543 4.660 0.392 0.000 0.340 260 W C -0.013 176.493 176.519 -0.022 0.000 1.093 260 W CA -0.783 56.544 57.345 -0.030 0.000 1.212 260 W CB 1.817 31.227 29.460 -0.083 0.000 1.422 260 W HN 0.309 nan 8.180 nan 0.000 0.515 261 M N 2.979 122.701 119.600 0.203 0.000 2.185 261 M HA 0.578 5.333 4.480 0.458 0.000 0.357 261 M C -0.087 176.180 176.300 -0.056 0.000 1.260 261 M CA 0.634 55.933 55.300 -0.001 0.000 1.124 261 M CB 0.084 32.615 32.600 -0.115 0.000 1.600 261 M HN 0.677 nan 8.290 nan 0.000 0.467 262 G N 3.919 112.561 108.800 -0.264 0.000 2.721 262 G HA2 0.628 4.863 3.960 0.458 0.000 0.296 262 G HA3 0.628 4.863 3.960 0.458 0.000 0.296 262 G C -2.380 172.211 174.900 -0.515 0.000 1.383 262 G CA -0.451 44.507 45.100 -0.237 0.000 0.788 262 G HN 0.628 nan 8.290 nan 0.000 0.500 263 Y N -0.862 119.384 120.300 -0.090 0.000 2.409 263 Y HA 0.528 5.358 4.550 0.466 0.000 0.343 263 Y C -0.872 175.008 175.900 -0.033 0.000 0.973 263 Y CA -0.677 57.377 58.100 -0.077 0.000 1.064 263 Y CB 2.486 40.894 38.460 -0.086 0.000 1.207 263 Y HN 0.619 nan 8.280 nan 0.000 0.452 264 Y N 3.413 123.709 120.300 -0.006 0.000 2.328 264 Y HA 0.284 5.107 4.550 0.455 0.000 0.337 264 Y C 0.433 176.376 175.900 0.071 0.000 1.008 264 Y CA -0.884 57.221 58.100 0.009 0.000 1.129 264 Y CB 0.578 39.002 38.460 -0.060 0.000 1.185 264 Y HN 0.857 nan 8.280 nan 0.000 0.476 265 N N 4.616 122.979 118.700 -0.561 0.000 2.716 265 N HA -0.292 4.723 4.740 0.458 0.000 0.250 265 N C 0.888 176.256 175.510 -0.236 0.000 1.033 265 N CA 0.547 53.344 53.050 -0.423 0.000 0.727 265 N CB -0.983 37.234 38.487 -0.450 0.000 0.950 265 N HN 1.242 nan 8.380 nan 0.000 0.541 266 G N -0.992 107.673 108.800 -0.225 0.000 2.498 266 G HA2 -0.392 3.843 3.960 0.458 0.000 0.229 266 G HA3 -0.392 3.843 3.960 0.458 0.000 0.229 266 G C 0.467 175.105 174.900 -0.435 0.000 1.156 266 G CA 0.892 45.743 45.100 -0.415 0.000 0.680 266 G HN 0.664 nan 8.290 nan 0.000 0.512 267 H N -0.073 119.030 119.070 0.056 0.000 2.788 267 H HA 0.338 5.168 4.556 0.458 0.000 0.262 267 H C 0.549 176.045 175.328 0.280 0.000 0.968 267 H CA 0.798 56.902 56.048 0.093 0.000 1.218 267 H CB 0.838 30.638 29.762 0.064 0.000 1.443 267 H HN 0.317 nan 8.280 nan 0.000 0.478 268 T N 1.857 116.654 114.554 0.405 0.000 2.733 268 T HA 0.139 4.764 4.350 0.458 0.000 0.294 268 T C -0.129 174.621 174.700 0.083 0.000 0.956 268 T CA -0.625 61.641 62.100 0.278 0.000 0.987 268 T CB 1.392 70.435 68.868 0.291 0.000 0.920 268 T HN 0.148 nan 8.240 nan 0.000 0.470 269 K N 3.518 123.872 120.400 -0.076 0.000 2.368 269 K HA 0.418 5.013 4.320 0.458 0.000 0.282 269 K C -0.210 176.170 176.600 -0.366 0.000 1.035 269 K CA -0.391 55.582 56.287 -0.522 0.000 0.973 269 K CB 0.253 32.426 32.500 -0.544 0.000 0.957 269 K HN 0.508 nan 8.250 nan 0.000 0.474 270 V N 0.042 119.692 119.914 -0.441 0.000 3.078 270 V HA 0.796 5.191 4.120 0.458 0.000 0.311 270 V C -0.918 175.121 176.094 -0.092 0.000 1.138 270 V CA -1.234 60.913 62.300 -0.254 0.000 1.007 270 V CB 1.593 33.153 31.823 -0.438 0.000 1.045 270 V HN 0.797 nan 8.190 nan 0.000 0.432 271 A N 1.887 124.768 122.820 0.101 0.000 2.290 271 A HA 0.840 5.434 4.320 0.458 0.000 0.310 271 A C -0.488 177.137 177.584 0.067 0.000 1.202 271 A CA -0.618 51.513 52.037 0.158 0.000 0.837 271 A CB 1.171 20.287 19.000 0.193 0.000 1.139 271 A HN 1.389 nan 8.150 nan 0.000 0.509 272 V N 2.987 122.940 119.914 0.064 0.000 2.409 272 V HA 0.387 4.782 4.120 0.458 0.000 0.291 272 V C 0.064 176.202 176.094 0.074 0.000 1.020 272 V CA -0.587 61.706 62.300 -0.012 0.000 0.848 272 V CB 1.463 33.153 31.823 -0.222 0.000 0.990 272 V HN 0.911 nan 8.190 nan 0.000 0.430 273 K N 3.594 124.069 120.400 0.124 0.000 2.293 273 K HA 0.589 5.184 4.320 0.458 0.000 0.267 273 K C -0.001 176.820 176.600 0.370 0.000 1.010 273 K CA -0.239 56.197 56.287 0.248 0.000 0.875 273 K CB 1.186 33.840 32.500 0.257 0.000 1.106 273 K HN 0.829 nan 8.250 nan 0.000 0.450 274 S N 3.787 119.673 115.700 0.309 0.000 2.549 274 S HA 0.439 5.183 4.470 0.458 0.000 0.297 274 S C -0.620 174.026 174.600 0.077 0.000 1.115 274 S CA -1.086 57.296 58.200 0.303 0.000 1.059 274 S CB 1.364 64.741 63.200 0.294 0.000 1.046 274 S HN 0.535 nan 8.310 nan 0.000 0.506 275 L N 2.059 123.100 121.223 -0.303 0.000 2.275 275 L HA 0.501 5.116 4.340 0.458 0.000 0.288 275 L C 0.087 176.837 176.870 -0.200 0.000 1.046 275 L CA -0.402 54.085 54.840 -0.589 0.000 0.805 275 L CB 0.853 42.122 42.059 -1.318 0.000 1.193 275 L HN 0.882 nan 8.230 nan 0.000 0.426 276 K N 4.021 124.381 120.400 -0.067 0.000 2.363 276 K HA 0.142 4.737 4.320 0.458 0.000 0.289 276 K C -0.311 176.274 176.600 -0.026 0.000 1.063 276 K CA -0.250 56.031 56.287 -0.011 0.000 0.967 276 K CB 0.341 32.860 32.500 0.031 0.000 0.987 276 K HN 0.689 nan 8.250 nan 0.000 0.473 277 Q N 2.209 121.986 119.800 -0.037 0.000 2.304 277 Q HA 0.072 4.686 4.340 0.458 0.000 0.301 277 Q C 1.158 177.155 176.000 -0.005 0.000 1.063 277 Q CA 1.769 57.550 55.803 -0.035 0.000 0.947 277 Q CB 0.701 29.419 28.738 -0.034 0.000 1.201 277 Q HN 0.965 nan 8.270 nan 0.000 0.389 278 G N 0.887 109.689 108.800 0.004 0.000 2.253 278 G HA2 -0.369 3.865 3.960 0.458 0.000 0.251 278 G HA3 -0.369 3.865 3.960 0.458 0.000 0.251 278 G C 1.069 176.002 174.900 0.054 0.000 0.998 278 G CA 0.725 45.839 45.100 0.023 0.000 0.621 278 G HN 0.800 nan 8.290 nan 0.000 0.524 279 S N -0.267 115.482 115.700 0.082 0.000 2.436 279 S HA 0.454 5.199 4.470 0.458 0.000 0.228 279 S C 1.034 175.797 174.600 0.271 0.000 1.014 279 S CA 1.602 59.906 58.200 0.174 0.000 0.950 279 S CB -0.268 63.054 63.200 0.204 0.000 0.784 279 S HN 1.824 nan 8.310 nan 0.000 0.504 280 M N -1.102 118.592 119.600 0.158 0.000 2.895 280 M HA 0.489 5.243 4.480 0.458 0.000 0.271 280 M C -0.698 175.628 176.300 0.044 0.000 1.174 280 M CA -0.747 54.601 55.300 0.080 0.000 0.816 280 M CB 1.330 33.909 32.600 -0.036 0.000 1.647 280 M HN -0.112 nan 8.290 nan 0.000 0.506 281 S N 0.835 116.552 115.700 0.029 0.000 2.549 281 S HA 0.321 5.066 4.470 0.458 0.000 0.286 281 S C -1.889 172.750 174.600 0.065 0.000 1.314 281 S CA -0.730 57.492 58.200 0.037 0.000 1.062 281 S CB 0.440 63.657 63.200 0.029 0.000 0.865 281 S HN 0.605 nan 8.310 nan 0.000 0.498 282 P HA -0.044 nan 4.420 nan 0.000 0.218 282 P C 0.901 178.281 177.300 0.134 0.000 1.149 282 P CA 0.939 64.091 63.100 0.088 0.000 0.817 282 P CB 0.057 31.781 31.700 0.041 0.000 0.785 283 D N -0.195 120.255 120.400 0.083 0.000 2.097 283 D HA -0.155 4.760 4.640 0.458 0.000 0.195 283 D C 1.973 178.310 176.300 0.062 0.000 0.989 283 D CA 1.509 55.548 54.000 0.065 0.000 0.827 283 D CB -0.640 40.184 40.800 0.040 0.000 0.966 283 D HN -0.036 nan 8.370 nan 0.000 0.456 284 A N -0.367 122.488 122.820 0.058 0.000 1.883 284 A HA -0.147 4.447 4.320 0.458 0.000 0.217 284 A C 2.222 179.841 177.584 0.058 0.000 1.186 284 A CA 1.467 53.523 52.037 0.032 0.000 0.624 284 A CB -1.289 17.715 19.000 0.006 0.000 0.822 284 A HN 0.449 nan 8.150 nan 0.000 0.444 285 F N 0.306 120.232 119.950 -0.040 0.000 2.102 285 F HA -0.107 4.497 4.527 0.127 0.000 0.298 285 F C 1.840 177.633 175.800 -0.012 0.000 1.105 285 F CA 1.779 59.764 58.000 -0.025 0.000 1.239 285 F CB -0.188 38.815 39.000 0.004 0.000 0.991 285 F HN 0.127 nan 8.300 nan 0.000 0.474 286 L N -0.413 120.858 121.223 0.080 0.000 2.313 286 L HA -0.026 4.589 4.340 0.458 0.000 0.214 286 L C 2.655 179.468 176.870 -0.094 0.000 1.119 286 L CA 0.659 55.485 54.840 -0.024 0.000 0.809 286 L CB -0.914 41.196 42.059 0.084 0.000 0.933 286 L HN 0.227 nan 8.230 nan 0.000 0.449 287 A N 0.223 123.001 122.820 -0.070 0.000 1.948 287 A HA -0.294 4.300 4.320 0.458 0.000 0.220 287 A C 2.253 179.767 177.584 -0.115 0.000 1.177 287 A CA 2.092 54.084 52.037 -0.075 0.000 0.636 287 A CB -0.457 18.513 19.000 -0.050 0.000 0.815 287 A HN 0.510 nan 8.150 nan 0.000 0.449 288 E N -0.184 119.920 120.200 -0.160 0.000 2.051 288 E HA -0.141 4.483 4.350 0.458 0.000 0.192 288 E C 2.141 178.625 176.600 -0.192 0.000 0.991 288 E CA 1.159 57.462 56.400 -0.161 0.000 0.799 288 E CB -0.295 29.283 29.700 -0.204 0.000 0.748 288 E HN 0.544 nan 8.360 nan 0.000 0.449 289 A N 1.184 123.865 122.820 -0.232 0.000 1.933 289 A HA -0.208 4.387 4.320 0.458 0.000 0.218 289 A C 1.930 179.329 177.584 -0.308 0.000 1.175 289 A CA 1.594 53.476 52.037 -0.258 0.000 0.628 289 A CB -0.613 18.258 19.000 -0.215 0.000 0.814 289 A HN 0.287 nan 8.150 nan 0.000 0.444 290 N N -0.096 118.465 118.700 -0.232 0.000 2.120 290 N HA -0.136 4.879 4.740 0.458 0.000 0.188 290 N C 1.695 177.067 175.510 -0.230 0.000 1.024 290 N CA 1.444 54.359 53.050 -0.225 0.000 0.852 290 N CB -0.553 37.856 38.487 -0.130 0.000 1.003 290 N HN 0.560 nan 8.380 nan 0.000 0.424 291 L N 0.730 121.838 121.223 -0.191 0.000 2.046 291 L HA -0.070 4.545 4.340 0.458 0.000 0.208 291 L C 2.190 178.847 176.870 -0.356 0.000 1.077 291 L CA 1.132 55.861 54.840 -0.186 0.000 0.747 291 L CB -0.160 41.830 42.059 -0.116 0.000 0.896 291 L HN 0.086 nan 8.230 nan 0.000 0.432 292 M N -0.706 118.641 119.600 -0.422 0.000 2.213 292 M HA -0.242 4.513 4.480 0.458 0.000 0.263 292 M C 2.080 178.097 176.300 -0.473 0.000 1.062 292 M CA 1.636 56.617 55.300 -0.532 0.000 1.105 292 M CB -0.321 32.001 32.600 -0.465 0.000 1.385 292 M HN 0.146 nan 8.290 nan 0.000 0.417 293 K N -0.005 120.070 120.400 -0.541 0.000 2.211 293 K HA -0.167 4.428 4.320 0.458 0.000 0.204 293 K C 1.791 178.229 176.600 -0.270 0.000 1.047 293 K CA 0.920 56.837 56.287 -0.616 0.000 0.935 293 K CB -0.056 31.944 32.500 -0.832 0.000 0.728 293 K HN 0.373 nan 8.250 nan 0.000 0.452 294 Q N -0.326 119.331 119.800 -0.238 0.000 2.356 294 Q HA 0.154 4.768 4.340 0.458 0.000 0.205 294 Q C 0.260 176.156 176.000 -0.174 0.000 0.901 294 Q CA 0.452 56.176 55.803 -0.131 0.000 0.938 294 Q CB 0.778 29.484 28.738 -0.053 0.000 1.081 294 Q HN 0.264 nan 8.270 nan 0.000 0.517 295 L N 1.962 123.027 121.223 -0.264 0.000 2.556 295 L HA 0.317 4.932 4.340 0.458 0.000 0.243 295 L C -0.681 176.157 176.870 -0.054 0.000 1.331 295 L CA -0.074 54.663 54.840 -0.172 0.000 0.927 295 L CB 0.851 42.603 42.059 -0.511 0.000 1.219 295 L HN -0.136 nan 8.230 nan 0.000 0.490 296 Q N 2.128 121.959 119.800 0.051 0.000 2.325 296 Q HA 0.499 5.113 4.340 0.458 0.000 0.262 296 Q C -0.932 174.956 176.000 -0.187 0.000 0.968 296 Q CA -0.449 55.323 55.803 -0.051 0.000 0.877 296 Q CB 2.466 31.199 28.738 -0.007 0.000 1.253 296 Q HN 0.319 nan 8.270 nan 0.000 0.448 297 H N 1.280 120.116 119.070 -0.389 0.000 3.068 297 H HA 0.064 4.894 4.556 0.456 0.000 0.342 297 H C 0.008 175.153 175.328 -0.305 0.000 1.284 297 H CA -0.343 55.358 56.048 -0.578 0.000 1.181 297 H CB 1.663 30.692 29.762 -1.222 0.000 1.898 297 H HN 0.594 nan 8.280 nan 0.000 0.540 298 Q N 1.454 120.937 119.800 -0.528 0.000 2.181 298 Q HA -0.073 4.542 4.340 0.458 0.000 0.205 298 Q C 1.280 177.278 176.000 -0.004 0.000 0.980 298 Q CA 1.154 56.825 55.803 -0.221 0.000 0.862 298 Q CB 0.159 28.746 28.738 -0.252 0.000 0.905 298 Q HN 0.445 nan 8.270 nan 0.000 0.429 299 R N -0.121 120.529 120.500 0.249 0.000 2.310 299 R HA 0.150 4.765 4.340 0.458 0.000 0.202 299 R C -0.170 176.185 176.300 0.092 0.000 0.933 299 R CA 0.015 56.202 56.100 0.146 0.000 1.054 299 R CB 0.211 30.584 30.300 0.121 0.000 0.985 299 R HN 0.065 nan 8.270 nan 0.000 0.489 300 L N 0.153 121.438 121.223 0.103 0.000 2.362 300 L HA 0.284 4.899 4.340 0.458 0.000 0.275 300 L C -0.073 176.875 176.870 0.129 0.000 0.998 300 L CA -0.811 54.127 54.840 0.163 0.000 0.820 300 L CB 2.037 44.198 42.059 0.170 0.000 1.270 300 L HN -0.290 nan 8.230 nan 0.000 0.415 301 V N 3.666 123.700 119.914 0.200 0.000 2.584 301 V HA -0.035 4.360 4.120 0.458 0.000 0.303 301 V C 0.823 176.979 176.094 0.102 0.000 1.035 301 V CA 0.242 62.633 62.300 0.151 0.000 1.172 301 V CB -0.031 31.901 31.823 0.182 0.000 0.896 301 V HN 0.665 nan 8.190 nan 0.000 0.486 302 R N 4.173 124.712 120.500 0.064 0.000 2.349 302 R HA 0.395 5.010 4.340 0.458 0.000 0.299 302 R C -0.473 175.863 176.300 0.061 0.000 1.027 302 R CA -0.985 55.134 56.100 0.033 0.000 0.958 302 R CB 0.941 31.267 30.300 0.043 0.000 1.047 302 R HN 0.600 nan 8.270 nan 0.000 0.468 303 L N 5.092 126.315 121.223 0.001 0.000 2.462 303 L HA -0.002 4.613 4.340 0.458 0.000 0.272 303 L C -0.048 176.932 176.870 0.184 0.000 1.166 303 L CA 0.667 55.518 54.840 0.018 0.000 0.880 303 L CB 0.525 42.451 42.059 -0.220 0.000 1.142 303 L HN 0.729 nan 8.230 nan 0.000 0.473 304 Y N 5.154 125.519 120.300 0.109 0.000 2.301 304 Y HA 0.557 5.380 4.550 0.455 0.000 0.295 304 Y C 0.801 176.811 175.900 0.183 0.000 1.126 304 Y CA 0.812 58.976 58.100 0.107 0.000 1.154 304 Y CB 0.394 38.869 38.460 0.025 0.000 1.075 304 Y HN 0.741 nan 8.280 nan 0.000 0.534 305 A N -0.757 122.309 122.820 0.411 0.000 2.540 305 A HA 0.591 5.186 4.320 0.458 0.000 0.291 305 A C -1.795 175.967 177.584 0.296 0.000 1.083 305 A CA -0.139 52.120 52.037 0.370 0.000 0.650 305 A CB 0.444 19.635 19.000 0.318 0.000 1.292 305 A HN 0.390 nan 8.150 nan 0.000 0.435 306 V N -2.109 117.973 119.914 0.280 0.000 2.962 306 V HA 0.908 5.302 4.120 0.458 0.000 0.313 306 V C -0.920 175.305 176.094 0.218 0.000 1.099 306 V CA -0.837 61.602 62.300 0.231 0.000 0.971 306 V CB 1.543 33.471 31.823 0.174 0.000 1.028 306 V HN 1.096 nan 8.190 nan 0.000 0.430 307 V N 2.872 122.902 119.914 0.193 0.000 2.376 307 V HA 0.426 4.821 4.120 0.458 0.000 0.287 307 V C 1.070 177.168 176.094 0.008 0.000 1.015 307 V CA 0.473 62.812 62.300 0.065 0.000 0.834 307 V CB 1.337 33.139 31.823 -0.035 0.000 1.001 307 V HN 1.143 nan 8.190 nan 0.000 0.428 308 T N 0.475 115.012 114.554 -0.029 0.000 3.163 308 T HA 0.169 4.794 4.350 0.458 0.000 0.252 308 T C 0.313 174.945 174.700 -0.113 0.000 1.056 308 T CA -0.038 62.050 62.100 -0.021 0.000 0.947 308 T CB 0.041 68.935 68.868 0.044 0.000 1.016 308 T HN 0.612 nan 8.240 nan 0.000 0.554 309 Q N 1.221 120.903 119.800 -0.197 0.000 2.245 309 Q HA 0.304 4.919 4.340 0.458 0.000 0.256 309 Q C -0.779 175.102 176.000 -0.198 0.000 0.942 309 Q CA -0.693 54.986 55.803 -0.208 0.000 0.896 309 Q CB 1.113 29.690 28.738 -0.268 0.000 1.272 309 Q HN 0.417 nan 8.270 nan 0.000 0.442 310 E N 3.865 123.972 120.200 -0.155 0.000 2.414 310 E HA 0.114 4.739 4.350 0.458 0.000 0.263 310 E C -2.099 174.389 176.600 -0.187 0.000 1.000 310 E CA -1.551 54.757 56.400 -0.154 0.000 0.914 310 E CB 0.226 29.864 29.700 -0.103 0.000 0.948 310 E HN 0.480 nan 8.360 nan 0.000 0.444 311 P HA 0.126 nan 4.420 nan 0.000 0.276 311 P C -0.326 176.792 177.300 -0.303 0.000 1.243 311 P CA 0.010 62.987 63.100 -0.204 0.000 0.768 311 P CB 0.393 32.026 31.700 -0.112 0.000 0.856 312 I N 3.959 124.413 120.570 -0.194 0.000 2.556 312 I HA 0.032 4.477 4.170 0.458 0.000 0.284 312 I C 0.189 176.408 176.117 0.170 0.000 1.114 312 I CA 0.119 61.369 61.300 -0.083 0.000 1.418 312 I CB -0.135 37.845 38.000 -0.032 0.000 1.394 312 I HN 0.269 nan 8.210 nan 0.000 0.552 313 Y N 6.243 126.638 120.300 0.159 0.000 2.409 313 Y HA 0.578 5.397 4.550 0.449 0.000 0.339 313 Y C 0.132 176.207 175.900 0.291 0.000 1.033 313 Y CA -1.501 56.735 58.100 0.227 0.000 1.094 313 Y CB 1.344 39.880 38.460 0.128 0.000 1.210 313 Y HN 0.312 nan 8.280 nan 0.000 0.456 314 I N 4.848 125.684 120.570 0.442 0.000 2.382 314 I HA 0.356 4.801 4.170 0.458 0.000 0.286 314 I C -1.012 175.207 176.117 0.169 0.000 1.002 314 I CA -0.598 60.826 61.300 0.208 0.000 1.135 314 I CB 1.148 39.146 38.000 -0.004 0.000 1.288 314 I HN 0.340 nan 8.210 nan 0.000 0.448 315 I N 5.994 126.668 120.570 0.173 0.000 2.377 315 I HA 0.470 4.914 4.170 0.458 0.000 0.293 315 I C 0.393 176.616 176.117 0.177 0.000 0.987 315 I CA -0.014 61.378 61.300 0.153 0.000 1.185 315 I CB 1.931 40.038 38.000 0.178 0.000 1.341 315 I HN 0.571 nan 8.210 nan 0.000 0.455 316 T N 0.618 115.254 114.554 0.135 0.000 2.865 316 T HA 0.473 5.097 4.350 0.458 0.000 0.294 316 T C -0.445 174.346 174.700 0.151 0.000 1.119 316 T CA -1.024 61.169 62.100 0.154 0.000 1.007 316 T CB 1.361 70.293 68.868 0.106 0.000 1.225 316 T HN 0.587 nan 8.240 nan 0.000 0.515 317 E N 0.540 120.841 120.200 0.168 0.000 2.558 317 E HA -0.005 4.620 4.350 0.458 0.000 0.255 317 E C -1.163 175.506 176.600 0.115 0.000 0.968 317 E CA -0.260 56.232 56.400 0.153 0.000 0.939 317 E CB 0.176 29.946 29.700 0.117 0.000 0.921 317 E HN 0.589 nan 8.360 nan 0.000 0.477 318 Y N 5.434 125.727 120.300 -0.011 0.000 2.377 318 Y HA 0.124 4.941 4.550 0.445 0.000 0.330 318 Y C -0.358 175.528 175.900 -0.024 0.000 1.108 318 Y CA -0.292 57.786 58.100 -0.036 0.000 1.308 318 Y CB 0.616 39.028 38.460 -0.079 0.000 1.216 318 Y HN 0.451 nan 8.280 nan 0.000 0.518 319 M N 5.845 125.090 119.600 -0.592 0.000 2.043 319 M HA 0.143 4.898 4.480 0.458 0.000 0.322 319 M C 0.773 176.732 176.300 -0.569 0.000 0.962 319 M CA -0.518 54.539 55.300 -0.405 0.000 0.927 319 M CB 1.179 33.622 32.600 -0.261 0.000 1.466 319 M HN 0.789 nan 8.290 nan 0.000 0.412 320 E N 2.469 122.480 120.200 -0.315 0.000 2.153 320 E HA -0.105 4.519 4.350 0.458 0.000 0.194 320 E C 0.867 177.381 176.600 -0.142 0.000 0.988 320 E CA 1.550 57.856 56.400 -0.156 0.000 0.811 320 E CB 0.345 30.067 29.700 0.036 0.000 0.746 320 E HN 0.521 nan 8.360 nan 0.000 0.466 321 N N -0.136 118.447 118.700 -0.194 0.000 2.268 321 N HA 0.137 5.152 4.740 0.458 0.000 0.204 321 N C 0.352 175.806 175.510 -0.093 0.000 1.124 321 N CA 0.740 53.698 53.050 -0.154 0.000 0.838 321 N CB 0.778 38.991 38.487 -0.457 0.000 0.994 321 N HN 0.256 nan 8.380 nan 0.000 0.489 322 G N 0.917 109.626 108.800 -0.150 0.000 2.569 322 G HA2 -0.304 3.930 3.960 0.458 0.000 0.259 322 G HA3 -0.304 3.930 3.960 0.458 0.000 0.259 322 G C -0.078 174.785 174.900 -0.062 0.000 1.263 322 G CA 0.065 45.104 45.100 -0.101 0.000 0.928 322 G HN 0.475 nan 8.290 nan 0.000 0.572 323 S N -0.378 115.313 115.700 -0.014 0.000 2.580 323 S HA 0.453 5.197 4.470 0.458 0.000 0.274 323 S C 1.500 176.139 174.600 0.064 0.000 1.329 323 S CA 0.353 58.554 58.200 0.001 0.000 1.036 323 S CB 1.621 64.819 63.200 -0.004 0.000 0.919 323 S HN 1.862 nan 8.310 nan 0.000 0.515 324 L N 4.261 125.515 121.223 0.053 0.000 2.042 324 L HA -0.028 4.586 4.340 0.458 0.000 0.210 324 L C 2.495 179.442 176.870 0.127 0.000 1.076 324 L CA 1.780 56.689 54.840 0.115 0.000 0.749 324 L CB -0.982 41.115 42.059 0.064 0.000 0.893 324 L HN 0.758 nan 8.230 nan 0.000 0.432 325 V N -0.045 119.916 119.914 0.079 0.000 2.324 325 V HA -0.336 4.059 4.120 0.458 0.000 0.250 325 V C 2.135 178.274 176.094 0.075 0.000 1.060 325 V CA 2.473 64.818 62.300 0.076 0.000 1.042 325 V CB -0.494 31.366 31.823 0.061 0.000 0.650 325 V HN 0.592 nan 8.190 nan 0.000 0.450 326 D N -1.039 119.408 120.400 0.078 0.000 2.137 326 D HA -0.125 4.789 4.640 0.458 0.000 0.202 326 D C 1.855 178.207 176.300 0.086 0.000 0.970 326 D CA 1.285 55.327 54.000 0.070 0.000 0.837 326 D CB -0.353 40.484 40.800 0.062 0.000 0.981 326 D HN 0.542 nan 8.370 nan 0.000 0.475 327 F N 1.754 121.710 119.950 0.009 0.000 2.171 327 F HA -0.085 4.716 4.527 0.457 0.000 0.300 327 F C 2.010 177.836 175.800 0.044 0.000 1.090 327 F CA 0.958 58.967 58.000 0.015 0.000 1.293 327 F CB -0.300 38.700 39.000 -0.000 0.000 1.013 327 F HN -0.144 nan 8.300 nan 0.000 0.486 328 L N -0.095 121.071 121.223 -0.094 0.000 2.362 328 L HA -0.155 4.459 4.340 0.458 0.000 0.219 328 L C 1.965 178.816 176.870 -0.031 0.000 1.134 328 L CA 1.101 55.894 54.840 -0.080 0.000 0.807 328 L CB -0.504 41.581 42.059 0.043 0.000 0.927 328 L HN 0.109 nan 8.230 nan 0.000 0.447 329 K N -0.740 119.615 120.400 -0.074 0.000 2.356 329 K HA 0.035 4.630 4.320 0.458 0.000 0.195 329 K C 1.024 177.551 176.600 -0.121 0.000 1.037 329 K CA 0.254 56.502 56.287 -0.064 0.000 1.014 329 K CB 0.139 32.627 32.500 -0.019 0.000 0.815 329 K HN 0.336 nan 8.250 nan 0.000 0.507 330 T N -0.727 113.709 114.554 -0.198 0.000 2.813 330 T HA 0.086 4.710 4.350 0.458 0.000 0.297 330 T C -2.006 172.579 174.700 -0.191 0.000 1.036 330 T CA -1.494 60.500 62.100 -0.177 0.000 1.044 330 T CB 0.911 69.665 68.868 -0.190 0.000 0.993 330 T HN -0.238 nan 8.240 nan 0.000 0.535 331 P HA -0.068 nan 4.420 nan 0.000 0.216 331 P C 1.779 179.014 177.300 -0.109 0.000 1.150 331 P CA 1.035 64.077 63.100 -0.097 0.000 0.837 331 P CB -0.106 31.563 31.700 -0.050 0.000 0.786 332 S N -0.591 115.037 115.700 -0.120 0.000 2.356 332 S HA -0.095 4.650 4.470 0.458 0.000 0.223 332 S C 2.235 176.707 174.600 -0.215 0.000 1.032 332 S CA 1.591 59.740 58.200 -0.085 0.000 1.005 332 S CB -1.526 61.711 63.200 0.062 0.000 0.867 332 S HN 0.268 nan 8.310 nan 0.000 0.449 333 G N 1.685 110.128 108.800 -0.594 0.000 2.418 333 G HA2 -0.144 4.091 3.960 0.458 0.000 0.217 333 G HA3 -0.144 4.091 3.960 0.458 0.000 0.217 333 G C 1.345 176.169 174.900 -0.127 0.000 1.158 333 G CA 0.635 45.365 45.100 -0.618 0.000 0.771 333 G HN 0.473 nan 8.290 nan 0.000 0.545 334 I N 0.289 120.754 120.570 -0.175 0.000 2.264 334 I HA -0.172 4.273 4.170 0.458 0.000 0.248 334 I C 2.487 178.525 176.117 -0.132 0.000 1.111 334 I CA 1.233 62.392 61.300 -0.234 0.000 1.382 334 I CB -0.031 37.834 38.000 -0.226 0.000 1.060 334 I HN 0.125 nan 8.210 nan 0.000 0.418 335 K N 0.511 120.875 120.400 -0.059 0.000 2.487 335 K HA 0.145 4.740 4.320 0.458 0.000 0.192 335 K C 0.351 176.979 176.600 0.047 0.000 1.027 335 K CA 0.049 56.329 56.287 -0.013 0.000 1.054 335 K CB 0.075 32.570 32.500 -0.008 0.000 0.824 335 K HN 0.275 nan 8.250 nan 0.000 0.510 336 L N 2.447 123.728 121.223 0.096 0.000 2.453 336 L HA 0.002 4.616 4.340 0.458 0.000 0.272 336 L C 1.042 177.982 176.870 0.117 0.000 1.182 336 L CA -0.159 54.752 54.840 0.118 0.000 0.858 336 L CB 0.127 42.269 42.059 0.138 0.000 1.120 336 L HN 0.199 nan 8.230 nan 0.000 0.474 337 T N -0.726 113.883 114.554 0.092 0.000 2.828 337 T HA 0.101 4.726 4.350 0.458 0.000 0.290 337 T C 1.101 175.849 174.700 0.079 0.000 1.019 337 T CA -0.696 61.453 62.100 0.082 0.000 1.031 337 T CB 1.230 70.144 68.868 0.077 0.000 1.001 337 T HN 0.472 nan 8.240 nan 0.000 0.531 338 I N 1.363 121.974 120.570 0.068 0.000 2.264 338 I HA -0.170 4.275 4.170 0.458 0.000 0.248 338 I C 2.332 178.499 176.117 0.083 0.000 1.111 338 I CA 1.334 62.668 61.300 0.056 0.000 1.382 338 I CB -0.949 37.074 38.000 0.038 0.000 1.060 338 I HN 0.867 nan 8.210 nan 0.000 0.418 339 N N 0.582 119.350 118.700 0.113 0.000 2.069 339 N HA -0.301 4.713 4.740 0.458 0.000 0.191 339 N C 1.989 177.608 175.510 0.183 0.000 1.031 339 N CA 1.744 54.914 53.050 0.199 0.000 0.852 339 N CB -0.097 38.512 38.487 0.203 0.000 1.018 339 N HN 0.248 nan 8.380 nan 0.000 0.423 340 K N 1.124 121.589 120.400 0.107 0.000 2.155 340 K HA 0.076 4.671 4.320 0.458 0.000 0.203 340 K C 2.150 178.738 176.600 -0.021 0.000 1.052 340 K CA 0.642 56.948 56.287 0.031 0.000 0.948 340 K CB -0.278 32.260 32.500 0.062 0.000 0.728 340 K HN 0.231 nan 8.250 nan 0.000 0.448 341 L N 0.126 121.353 121.223 0.006 0.000 2.141 341 L HA -0.098 4.517 4.340 0.458 0.000 0.209 341 L C 2.128 178.984 176.870 -0.024 0.000 1.094 341 L CA 0.867 55.692 54.840 -0.024 0.000 0.763 341 L CB -0.319 41.709 42.059 -0.050 0.000 0.908 341 L HN 0.157 nan 8.230 nan 0.000 0.437 342 L N -0.529 120.703 121.223 0.014 0.000 2.109 342 L HA -0.183 4.432 4.340 0.458 0.000 0.207 342 L C 2.300 179.128 176.870 -0.071 0.000 1.086 342 L CA 0.887 55.760 54.840 0.055 0.000 0.760 342 L CB -0.485 41.688 42.059 0.190 0.000 0.910 342 L HN 0.269 nan 8.230 nan 0.000 0.437 343 D N 0.631 120.848 120.400 -0.306 0.000 2.092 343 D HA -0.253 4.661 4.640 0.458 0.000 0.193 343 D C 2.268 178.380 176.300 -0.313 0.000 0.994 343 D CA 1.844 55.420 54.000 -0.705 0.000 0.828 343 D CB -0.041 40.196 40.800 -0.938 0.000 0.963 343 D HN 0.152 nan 8.370 nan 0.000 0.450 344 M N -0.001 119.491 119.600 -0.180 0.000 2.149 344 M HA -0.140 4.615 4.480 0.458 0.000 0.261 344 M C 2.375 178.660 176.300 -0.025 0.000 1.064 344 M CA 1.607 56.854 55.300 -0.088 0.000 1.102 344 M CB -0.288 32.285 32.600 -0.045 0.000 1.369 344 M HN 0.132 nan 8.290 nan 0.000 0.408 345 A N 0.440 123.260 122.820 -0.001 0.000 1.902 345 A HA -0.063 4.532 4.320 0.458 0.000 0.217 345 A C 2.389 180.077 177.584 0.174 0.000 1.181 345 A CA 1.935 54.031 52.037 0.099 0.000 0.623 345 A CB -0.939 18.102 19.000 0.068 0.000 0.818 345 A HN 0.498 nan 8.150 nan 0.000 0.443 346 A N -0.618 122.237 122.820 0.059 0.000 1.902 346 A HA -0.235 4.360 4.320 0.458 0.000 0.217 346 A C 2.113 179.700 177.584 0.005 0.000 1.181 346 A CA 1.691 53.745 52.037 0.028 0.000 0.623 346 A CB -0.652 18.339 19.000 -0.015 0.000 0.818 346 A HN 0.662 nan 8.150 nan 0.000 0.443 347 Q N -0.644 119.140 119.800 -0.027 0.000 2.096 347 Q HA -0.171 4.443 4.340 0.458 0.000 0.204 347 Q C 2.031 178.026 176.000 -0.009 0.000 0.982 347 Q CA 1.690 57.478 55.803 -0.026 0.000 0.850 347 Q CB -0.377 28.332 28.738 -0.048 0.000 0.901 347 Q HN 0.765 nan 8.270 nan 0.000 0.422 348 I N 0.445 121.038 120.570 0.037 0.000 2.252 348 I HA -0.228 4.217 4.170 0.458 0.000 0.245 348 I C 2.421 178.512 176.117 -0.043 0.000 1.102 348 I CA 0.853 62.185 61.300 0.053 0.000 1.385 348 I CB -0.366 37.749 38.000 0.193 0.000 1.064 348 I HN 0.131 nan 8.210 nan 0.000 0.414 349 A N 0.235 123.033 122.820 -0.037 0.000 1.940 349 A HA -0.278 4.316 4.320 0.458 0.000 0.219 349 A C 2.318 179.793 177.584 -0.181 0.000 1.176 349 A CA 2.020 53.906 52.037 -0.253 0.000 0.631 349 A CB -0.642 18.241 19.000 -0.195 0.000 0.814 349 A HN 0.525 nan 8.150 nan 0.000 0.446 350 E N -0.559 119.582 120.200 -0.098 0.000 2.106 350 E HA -0.090 4.535 4.350 0.458 0.000 0.192 350 E C 2.045 178.560 176.600 -0.142 0.000 0.984 350 E CA 0.986 57.340 56.400 -0.077 0.000 0.806 350 E CB -0.397 29.290 29.700 -0.021 0.000 0.750 350 E HN 0.504 nan 8.360 nan 0.000 0.458 351 G N 0.949 109.660 108.800 -0.149 0.000 2.404 351 G HA2 -0.217 4.018 3.960 0.458 0.000 0.215 351 G HA3 -0.217 4.018 3.960 0.458 0.000 0.215 351 G C 1.513 176.293 174.900 -0.200 0.000 1.174 351 G CA 0.745 45.744 45.100 -0.169 0.000 0.780 351 G HN 0.162 nan 8.290 nan 0.000 0.537 352 M N 1.340 120.713 119.600 -0.378 0.000 2.213 352 M HA 0.040 4.795 4.480 0.458 0.000 0.263 352 M C 2.909 178.894 176.300 -0.524 0.000 1.062 352 M CA 1.061 55.929 55.300 -0.719 0.000 1.105 352 M CB -1.191 30.385 32.600 -1.707 0.000 1.385 352 M HN 0.328 nan 8.290 nan 0.000 0.417 353 A N -0.432 122.229 122.820 -0.265 0.000 1.930 353 A HA -0.178 4.416 4.320 0.458 0.000 0.217 353 A C 2.093 179.660 177.584 -0.028 0.000 1.175 353 A CA 1.127 53.137 52.037 -0.044 0.000 0.627 353 A CB -0.974 18.032 19.000 0.011 0.000 0.815 353 A HN 0.422 nan 8.150 nan 0.000 0.443 354 F N 0.782 120.593 119.950 -0.231 0.000 2.102 354 F HA -0.163 4.637 4.527 0.455 0.000 0.298 354 F C 1.933 177.660 175.800 -0.121 0.000 1.105 354 F CA 1.651 59.514 58.000 -0.227 0.000 1.239 354 F CB -0.288 38.409 39.000 -0.506 0.000 0.991 354 F HN 0.183 nan 8.300 nan 0.000 0.474 355 I N 0.409 120.876 120.570 -0.171 0.000 2.208 355 I HA -0.318 4.126 4.170 0.458 0.000 0.245 355 I C 2.556 178.616 176.117 -0.095 0.000 1.097 355 I CA 1.963 63.166 61.300 -0.162 0.000 1.363 355 I CB -0.672 37.321 38.000 -0.012 0.000 1.051 355 I HN 0.328 nan 8.210 nan 0.000 0.413 356 E N 1.399 121.567 120.200 -0.052 0.000 2.031 356 E HA -0.324 4.300 4.350 0.458 0.000 0.193 356 E C 2.145 178.736 176.600 -0.015 0.000 0.994 356 E CA 1.730 58.155 56.400 0.041 0.000 0.800 356 E CB -0.257 29.536 29.700 0.155 0.000 0.752 356 E HN 0.498 nan 8.360 nan 0.000 0.447 357 E N 0.063 120.223 120.200 -0.066 0.000 2.160 357 E HA -0.215 4.410 4.350 0.458 0.000 0.195 357 E C 1.605 178.129 176.600 -0.127 0.000 0.991 357 E CA 0.801 57.154 56.400 -0.078 0.000 0.810 357 E CB 0.058 29.722 29.700 -0.060 0.000 0.742 357 E HN 0.121 nan 8.360 nan 0.000 0.466 358 R N 0.658 121.019 120.500 -0.231 0.000 2.319 358 R HA 0.061 4.676 4.340 0.458 0.000 0.204 358 R C 0.209 176.521 176.300 0.019 0.000 0.954 358 R CA 0.154 56.164 56.100 -0.150 0.000 1.066 358 R CB -0.635 29.461 30.300 -0.340 0.000 0.991 358 R HN 0.234 nan 8.270 nan 0.000 0.486 359 N N -0.492 118.197 118.700 -0.019 0.000 2.776 359 N HA -0.213 4.802 4.740 0.458 0.000 0.250 359 N C -1.006 174.419 175.510 -0.142 0.000 1.112 359 N CA 0.884 53.892 53.050 -0.071 0.000 0.733 359 N CB -1.613 36.797 38.487 -0.129 0.000 1.097 359 N HN 0.275 nan 8.380 nan 0.000 0.558 360 Y N 0.250 120.504 120.300 -0.076 0.000 2.519 360 Y HA 0.713 5.538 4.550 0.459 0.000 0.324 360 Y C 1.326 177.232 175.900 0.010 0.000 1.214 360 Y CA -0.833 57.243 58.100 -0.040 0.000 1.260 360 Y CB 1.061 39.490 38.460 -0.052 0.000 1.311 360 Y HN 0.073 nan 8.280 nan 0.000 0.505 361 I N -2.187 118.502 120.570 0.198 0.000 2.934 361 I HA 0.425 4.870 4.170 0.458 0.000 0.306 361 I C 0.050 176.274 176.117 0.178 0.000 1.110 361 I CA -0.807 60.599 61.300 0.177 0.000 1.019 361 I CB 2.437 40.515 38.000 0.129 0.000 1.227 361 I HN 0.633 nan 8.210 nan 0.000 0.434 362 H N 3.216 122.337 119.070 0.085 0.000 2.393 362 H HA 0.298 5.129 4.556 0.457 0.000 0.307 362 H C 0.727 176.037 175.328 -0.031 0.000 1.038 362 H CA 1.262 57.332 56.048 0.035 0.000 1.351 362 H CB 0.659 30.422 29.762 0.001 0.000 1.464 362 H HN 0.802 nan 8.280 nan 0.000 0.575 363 R N -0.561 120.045 120.500 0.176 0.000 3.785 363 R HA -0.153 4.462 4.340 0.458 0.000 0.476 363 R C -0.448 175.935 176.300 0.138 0.000 0.905 363 R CA 1.256 57.366 56.100 0.017 0.000 1.412 363 R CB -1.433 28.584 30.300 -0.471 0.000 2.077 363 R HN 0.301 nan 8.270 nan 0.000 0.504 364 D N 0.451 121.043 120.400 0.320 0.000 2.837 364 D HA 0.138 5.053 4.640 0.458 0.000 0.340 364 D C -0.969 175.457 176.300 0.210 0.000 1.451 364 D CA -0.362 53.779 54.000 0.235 0.000 0.798 364 D CB 0.312 41.181 40.800 0.114 0.000 1.169 364 D HN -0.001 nan 8.370 nan 0.000 0.449 365 L N 2.626 123.954 121.223 0.175 0.000 2.369 365 L HA 0.383 4.998 4.340 0.458 0.000 0.279 365 L C 0.020 176.957 176.870 0.111 0.000 1.108 365 L CA 0.578 55.408 54.840 -0.016 0.000 0.852 365 L CB -0.185 41.910 42.059 0.060 0.000 1.169 365 L HN 0.211 nan 8.230 nan 0.000 0.452 366 R N 3.568 124.073 120.500 0.008 0.000 2.728 366 R HA 0.599 5.213 4.340 0.458 0.000 0.274 366 R C -0.071 176.230 176.300 0.001 0.000 1.032 366 R CA -0.350 55.765 56.100 0.024 0.000 0.866 366 R CB 0.358 30.395 30.300 -0.439 0.000 1.263 366 R HN 0.331 nan 8.270 nan 0.000 0.475 367 A N 0.903 123.772 122.820 0.081 0.000 2.019 367 A HA -0.048 4.547 4.320 0.458 0.000 0.219 367 A C 2.078 179.659 177.584 -0.006 0.000 1.164 367 A CA 1.919 53.985 52.037 0.049 0.000 0.644 367 A CB -0.740 18.317 19.000 0.096 0.000 0.805 367 A HN 0.832 nan 8.150 nan 0.000 0.449 368 A N -0.092 122.692 122.820 -0.059 0.000 2.067 368 A HA -0.101 4.494 4.320 0.458 0.000 0.219 368 A C 1.401 178.940 177.584 -0.073 0.000 1.158 368 A CA 1.402 53.396 52.037 -0.072 0.000 0.661 368 A CB -0.300 18.625 19.000 -0.126 0.000 0.801 368 A HN 0.497 nan 8.150 nan 0.000 0.452 369 N N -0.096 118.550 118.700 -0.090 0.000 2.273 369 N HA 0.204 5.219 4.740 0.458 0.000 0.231 369 N C -0.698 174.742 175.510 -0.116 0.000 1.134 369 N CA 0.081 53.072 53.050 -0.098 0.000 0.856 369 N CB 0.644 39.080 38.487 -0.086 0.000 1.068 369 N HN 0.230 nan 8.380 nan 0.000 0.510 370 I N 1.619 122.142 120.570 -0.078 0.000 2.354 370 I HA 0.371 4.815 4.170 0.458 0.000 0.292 370 I C 0.295 176.378 176.117 -0.057 0.000 0.989 370 I CA -0.653 60.607 61.300 -0.066 0.000 1.188 370 I CB 1.336 39.316 38.000 -0.035 0.000 1.342 370 I HN -0.202 nan 8.210 nan 0.000 0.457 371 L N 5.852 127.034 121.223 -0.068 0.000 2.334 371 L HA 0.701 5.316 4.340 0.458 0.000 0.272 371 L C -0.433 176.367 176.870 -0.116 0.000 1.020 371 L CA -1.063 53.724 54.840 -0.089 0.000 0.812 371 L CB 2.157 44.156 42.059 -0.099 0.000 1.264 371 L HN 0.174 nan 8.230 nan 0.000 0.439 372 V N 0.380 120.189 119.914 -0.174 0.000 2.540 372 V HA 0.366 4.760 4.120 0.458 0.000 0.302 372 V C 0.208 176.139 176.094 -0.272 0.000 1.035 372 V CA -0.598 61.545 62.300 -0.261 0.000 0.873 372 V CB 1.828 33.372 31.823 -0.466 0.000 0.992 372 V HN 0.955 nan 8.190 nan 0.000 0.428 373 S N 2.201 117.767 115.700 -0.223 0.000 2.661 373 S HA 0.169 4.914 4.470 0.458 0.000 0.265 373 S C 1.020 175.514 174.600 -0.177 0.000 1.225 373 S CA 0.105 58.206 58.200 -0.165 0.000 0.986 373 S CB 0.857 63.997 63.200 -0.101 0.000 1.008 373 S HN 0.861 nan 8.310 nan 0.000 0.565 374 D N -0.029 120.315 120.400 -0.093 0.000 2.264 374 D HA -0.138 4.776 4.640 0.458 0.000 0.208 374 D C 1.486 177.752 176.300 -0.057 0.000 0.966 374 D CA 1.549 55.514 54.000 -0.059 0.000 0.864 374 D CB -1.045 39.758 40.800 0.004 0.000 0.933 374 D HN 0.694 nan 8.370 nan 0.000 0.499 375 T N -1.653 112.865 114.554 -0.059 0.000 3.206 375 T HA 0.296 4.920 4.350 0.458 0.000 0.253 375 T C 1.242 175.902 174.700 -0.065 0.000 1.042 375 T CA -0.455 61.621 62.100 -0.041 0.000 0.931 375 T CB -0.769 68.085 68.868 -0.024 0.000 1.029 375 T HN 0.266 nan 8.240 nan 0.000 0.564 376 L N 1.020 122.164 121.223 -0.133 0.000 3.717 376 L HA -0.179 4.436 4.340 0.458 0.000 0.414 376 L C 0.395 177.187 176.870 -0.129 0.000 1.228 376 L CA 0.322 55.057 54.840 -0.174 0.000 0.918 376 L CB -2.954 39.060 42.059 -0.075 0.000 1.865 376 L HN 0.696 nan 8.230 nan 0.000 0.922 377 S N -1.933 113.694 115.700 -0.123 0.000 2.608 377 S HA 0.754 5.499 4.470 0.458 0.000 0.291 377 S C -0.072 174.463 174.600 -0.108 0.000 1.146 377 S CA -0.778 57.365 58.200 -0.096 0.000 1.043 377 S CB 2.524 65.684 63.200 -0.066 0.000 1.037 377 S HN 0.259 nan 8.310 nan 0.000 0.520 378 C N 1.649 120.901 119.300 -0.080 0.000 2.435 378 C HA 0.757 5.492 4.460 0.458 0.000 0.333 378 C C -0.047 174.918 174.990 -0.043 0.000 1.202 378 C CA -0.742 58.234 59.018 -0.069 0.000 1.830 378 C CB 0.945 28.655 27.740 -0.050 0.000 2.326 378 C HN 0.923 nan 8.230 nan 0.000 0.507 379 K N 2.308 122.685 120.400 -0.038 0.000 2.464 379 K HA 0.547 5.142 4.320 0.458 0.000 0.253 379 K C -1.073 175.520 176.600 -0.012 0.000 0.933 379 K CA -0.622 55.661 56.287 -0.007 0.000 0.801 379 K CB 1.682 34.188 32.500 0.010 0.000 1.271 379 K HN 0.419 nan 8.250 nan 0.000 0.430 380 I N 2.116 122.694 120.570 0.012 0.000 2.588 380 I HA 0.227 4.672 4.170 0.458 0.000 0.283 380 I C 0.576 176.666 176.117 -0.046 0.000 1.119 380 I CA 0.233 61.502 61.300 -0.052 0.000 1.419 380 I CB 0.229 38.215 38.000 -0.024 0.000 1.394 380 I HN 0.761 nan 8.210 nan 0.000 0.562 381 A N 4.409 127.093 122.820 -0.226 0.000 2.483 381 A HA 0.632 5.227 4.320 0.458 0.000 0.286 381 A C -0.401 176.891 177.584 -0.486 0.000 1.207 381 A CA -0.471 51.416 52.037 -0.251 0.000 0.764 381 A CB 0.939 19.890 19.000 -0.082 0.000 1.341 381 A HN 0.727 nan 8.150 nan 0.000 0.428 382 D N -1.533 118.678 120.400 -0.315 0.000 3.908 382 D HA -0.149 4.766 4.640 0.458 0.000 0.237 382 D C -0.828 175.176 176.300 -0.493 0.000 1.091 382 D CA 0.718 54.568 54.000 -0.249 0.000 1.147 382 D CB -1.109 39.612 40.800 -0.131 0.000 0.857 382 D HN 0.430 nan 8.370 nan 0.000 0.410 383 F N 0.709 120.564 119.950 -0.159 0.000 2.668 383 F HA 0.350 5.143 4.527 0.444 0.000 0.297 383 F C 2.217 177.873 175.800 -0.240 0.000 1.124 383 F CA 0.089 57.930 58.000 -0.266 0.000 1.353 383 F CB 0.604 39.486 39.000 -0.197 0.000 0.992 383 F HN 0.364 nan 8.300 nan 0.000 0.524 384 G N 0.393 109.124 108.800 -0.115 0.000 2.422 384 G HA2 -0.186 4.049 3.960 0.458 0.000 0.218 384 G HA3 -0.186 4.049 3.960 0.458 0.000 0.218 384 G C 1.515 176.349 174.900 -0.110 0.000 1.146 384 G CA 0.675 45.712 45.100 -0.104 0.000 0.769 384 G HN 0.390 nan 8.290 nan 0.000 0.547 385 L N 0.593 121.722 121.223 -0.157 0.000 2.567 385 L HA 0.349 4.963 4.340 0.458 0.000 0.225 385 L C 1.722 178.489 176.870 -0.172 0.000 1.119 385 L CA -0.338 54.411 54.840 -0.153 0.000 0.871 385 L CB -0.099 41.870 42.059 -0.149 0.000 1.036 385 L HN 0.213 nan 8.230 nan 0.000 0.459 386 A N 1.146 123.867 122.820 -0.165 0.000 2.445 386 A HA 0.450 5.045 4.320 0.458 0.000 0.242 386 A C 0.011 177.619 177.584 0.039 0.000 1.075 386 A CA 0.190 52.193 52.037 -0.058 0.000 0.777 386 A CB 0.226 19.255 19.000 0.049 0.000 1.013 386 A HN 0.192 nan 8.150 nan 0.000 0.493 387 R N 0.772 121.327 120.500 0.092 0.000 2.651 387 R HA 0.347 4.961 4.340 0.458 0.000 0.278 387 R C -1.481 174.773 176.300 -0.076 0.000 1.010 387 R CA -0.993 55.124 56.100 0.029 0.000 0.896 387 R CB 1.339 31.607 30.300 -0.054 0.000 1.211 387 R HN 0.659 nan 8.270 nan 0.000 0.456 388 L N 3.211 124.232 121.223 -0.337 0.000 2.410 388 L HA 0.250 4.865 4.340 0.458 0.000 0.273 388 L C -0.441 176.206 176.870 -0.372 0.000 1.144 388 L CA 0.095 54.460 54.840 -0.791 0.000 0.863 388 L CB 0.224 41.858 42.059 -0.708 0.000 1.140 388 L HN 0.361 nan 8.230 nan 0.000 0.463 389 I N 5.595 125.969 120.570 -0.328 0.000 2.365 389 I HA 0.229 4.674 4.170 0.458 0.000 0.291 389 I C 1.176 177.201 176.117 -0.152 0.000 1.004 389 I CA -0.082 61.118 61.300 -0.165 0.000 1.311 389 I CB 1.211 39.153 38.000 -0.096 0.000 1.401 389 I HN 0.713 nan 8.210 nan 0.000 0.491 390 E N 3.889 124.026 120.200 -0.104 0.000 2.079 390 E HA 0.028 4.653 4.350 0.458 0.000 0.191 390 E C -0.245 176.323 176.600 -0.054 0.000 0.961 390 E CA 0.643 56.995 56.400 -0.080 0.000 0.823 390 E CB 0.418 30.080 29.700 -0.064 0.000 0.789 390 E HN 0.488 nan 8.360 nan 0.000 0.459 391 D N 0.567 120.944 120.400 -0.040 0.000 2.894 391 D HA 0.178 5.093 4.640 0.458 0.000 0.273 391 D C -0.115 176.176 176.300 -0.014 0.000 1.328 391 D CA -0.191 53.794 54.000 -0.024 0.000 0.845 391 D CB 0.311 41.100 40.800 -0.018 0.000 1.072 391 D HN 0.099 nan 8.370 nan 0.000 0.484 392 N N 0.435 119.126 118.700 -0.015 0.000 2.811 392 N HA -0.221 4.794 4.740 0.458 0.000 0.211 392 N C 0.124 175.645 175.510 0.018 0.000 0.990 392 N CA 1.872 54.922 53.050 0.001 0.000 1.362 392 N CB -0.122 38.368 38.487 0.004 0.000 0.940 392 N HN 0.421 nan 8.380 nan 0.000 0.572 396 A N 2.899 125.878 122.820 0.265 0.000 2.327 396 A HA 0.715 5.310 4.320 0.458 0.000 0.255 396 A C 0.794 178.501 177.584 0.205 0.000 1.099 396 A CA -0.540 51.663 52.037 0.276 0.000 0.801 396 A CB 0.266 19.584 19.000 0.531 0.000 1.062 396 A HN 0.930 nan 8.150 nan 0.000 0.496 397 R N 0.073 120.668 120.500 0.158 0.000 2.694 397 R HA 0.094 4.709 4.340 0.458 0.000 0.268 397 R C -0.419 175.947 176.300 0.110 0.000 1.061 397 R CA -0.085 56.077 56.100 0.103 0.000 1.133 397 R CB 0.377 30.716 30.300 0.064 0.000 1.020 397 R HN 0.613 nan 8.270 nan 0.000 0.475 398 E N 2.343 122.592 120.200 0.082 0.000 2.516 398 E HA -0.018 4.607 4.350 0.458 0.000 0.199 398 E C 1.129 177.761 176.600 0.053 0.000 1.069 398 E CA 1.013 57.459 56.400 0.078 0.000 0.876 398 E CB 0.172 29.911 29.700 0.065 0.000 0.843 398 E HN 0.869 nan 8.360 nan 0.000 0.530 399 G N 0.047 108.868 108.800 0.035 0.000 3.434 399 G HA2 0.316 4.550 3.960 0.458 0.000 0.258 399 G HA3 0.316 4.550 3.960 0.458 0.000 0.258 399 G C 0.360 175.241 174.900 -0.032 0.000 1.128 399 G CA 0.235 45.339 45.100 0.006 0.000 0.792 399 G HN 0.206 nan 8.290 nan 0.000 0.539 400 A N 1.173 123.978 122.820 -0.026 0.000 2.309 400 A HA 0.636 5.230 4.320 0.458 0.000 0.298 400 A C 0.319 177.674 177.584 -0.381 0.000 1.165 400 A CA -0.629 51.297 52.037 -0.184 0.000 0.821 400 A CB 0.709 19.668 19.000 -0.068 0.000 1.102 400 A HN 0.271 nan 8.150 nan 0.000 0.500 401 K N 2.389 122.423 120.400 -0.609 0.000 2.221 401 K HA 0.695 5.289 4.320 0.458 0.000 0.258 401 K C -1.928 174.211 176.600 -0.768 0.000 0.944 401 K CA -0.192 55.806 56.287 -0.482 0.000 0.823 401 K CB 1.142 33.524 32.500 -0.196 0.000 1.113 401 K HN 0.430 nan 8.250 nan 0.000 0.431 402 F N 1.082 121.096 119.950 0.108 0.000 2.603 402 F HA 0.392 5.191 4.527 0.454 0.000 0.317 402 F C -2.198 173.686 175.800 0.140 0.000 1.066 402 F CA -2.513 55.573 58.000 0.143 0.000 0.941 402 F CB 1.564 40.706 39.000 0.236 0.000 1.291 402 F HN 0.405 nan 8.300 nan 0.000 0.472 403 P HA 0.111 nan 4.420 nan 0.000 0.266 403 P C 0.837 178.357 177.300 0.365 0.000 1.215 403 P CA 0.011 63.311 63.100 0.333 0.000 0.763 403 P CB 0.394 32.308 31.700 0.357 0.000 0.806 404 I N 3.215 123.939 120.570 0.257 0.000 2.226 404 I HA -0.208 4.237 4.170 0.458 0.000 0.245 404 I C 1.751 177.963 176.117 0.160 0.000 1.100 404 I CA 1.713 63.102 61.300 0.149 0.000 1.374 404 I CB -0.943 37.089 38.000 0.052 0.000 1.057 404 I HN 0.453 nan 8.210 nan 0.000 0.413 405 K N -0.903 119.631 120.400 0.224 0.000 2.283 405 K HA -0.158 4.436 4.320 0.458 0.000 0.202 405 K C 1.941 178.631 176.600 0.149 0.000 1.048 405 K CA 1.041 57.394 56.287 0.109 0.000 0.948 405 K CB 0.006 32.441 32.500 -0.108 0.000 0.742 405 K HN 0.418 nan 8.250 nan 0.000 0.458 406 W N 0.983 122.450 121.300 0.278 0.000 3.013 406 W HA 0.114 5.056 4.660 0.469 0.000 0.280 406 W C 0.160 176.883 176.519 0.341 0.000 1.249 406 W CA 0.040 57.575 57.345 0.317 0.000 1.577 406 W CB 0.490 30.098 29.460 0.246 0.000 1.057 406 W HN -0.178 nan 8.180 nan 0.000 0.613 407 T N 1.356 116.156 114.554 0.410 0.000 2.882 407 T HA 0.514 5.138 4.350 0.458 0.000 0.287 407 T C 0.296 174.867 174.700 -0.214 0.000 0.992 407 T CA -0.393 61.815 62.100 0.179 0.000 1.076 407 T CB 2.058 71.017 68.868 0.152 0.000 0.961 407 T HN -0.041 nan 8.240 nan 0.000 0.490 408 A N 4.280 126.841 122.820 -0.432 0.000 2.483 408 A HA 0.350 4.944 4.320 0.458 0.000 0.238 408 A C -1.233 175.836 177.584 -0.859 0.000 1.070 408 A CA -1.098 50.316 52.037 -1.038 0.000 0.770 408 A CB -0.223 18.455 19.000 -0.538 0.000 1.008 408 A HN 0.547 nan 8.150 nan 0.000 0.497 409 P HA -0.211 nan 4.420 nan 0.000 0.216 409 P C 1.387 178.345 177.300 -0.569 0.000 1.150 409 P CA 1.641 64.348 63.100 -0.655 0.000 0.837 409 P CB 0.116 31.464 31.700 -0.587 0.000 0.786 410 E N 0.125 120.023 120.200 -0.504 0.000 2.150 410 E HA -0.142 4.483 4.350 0.458 0.000 0.193 410 E C 1.825 178.148 176.600 -0.461 0.000 0.985 410 E CA 1.636 57.783 56.400 -0.422 0.000 0.814 410 E CB -1.101 28.519 29.700 -0.133 0.000 0.752 410 E HN 0.156 nan 8.360 nan 0.000 0.466 411 A N 1.625 124.092 122.820 -0.588 0.000 1.897 411 A HA 0.021 4.616 4.320 0.458 0.000 0.215 411 A C 2.405 179.669 177.584 -0.532 0.000 1.181 411 A CA 1.019 52.540 52.037 -0.861 0.000 0.620 411 A CB -0.596 17.406 19.000 -1.663 0.000 0.821 411 A HN 0.207 nan 8.150 nan 0.000 0.443 412 I N 0.400 120.730 120.570 -0.399 0.000 2.163 412 I HA -0.283 4.162 4.170 0.458 0.000 0.243 412 I C 2.106 178.090 176.117 -0.222 0.000 1.085 412 I CA 1.345 62.533 61.300 -0.186 0.000 1.347 412 I CB -0.354 37.536 38.000 -0.182 0.000 1.044 412 I HN 0.294 nan 8.210 nan 0.000 0.408 413 N N -0.308 118.125 118.700 -0.446 0.000 2.250 413 N HA -0.122 4.893 4.740 0.458 0.000 0.181 413 N C 1.256 176.531 175.510 -0.393 0.000 1.017 413 N CA 1.447 54.151 53.050 -0.575 0.000 0.866 413 N CB -0.050 37.788 38.487 -1.082 0.000 0.985 413 N HN 0.395 nan 8.380 nan 0.000 0.429 414 Y N -1.721 118.528 120.300 -0.085 0.000 2.471 414 Y HA 0.407 5.232 4.550 0.458 0.000 0.249 414 Y C 1.590 177.472 175.900 -0.030 0.000 1.116 414 Y CA -0.284 57.783 58.100 -0.055 0.000 1.240 414 Y CB -0.005 38.413 38.460 -0.070 0.000 1.251 414 Y HN 0.029 nan 8.280 nan 0.000 0.527 415 G N 1.185 110.005 108.800 0.033 0.000 2.148 415 G HA2 -0.298 3.936 3.960 0.458 0.000 0.254 415 G HA3 -0.298 3.936 3.960 0.458 0.000 0.254 415 G C 0.266 175.193 174.900 0.045 0.000 0.981 415 G CA 0.535 45.687 45.100 0.087 0.000 0.670 415 G HN 0.473 nan 8.290 nan 0.000 0.528 416 T N -0.960 113.562 114.554 -0.054 0.000 2.728 416 T HA 0.669 5.293 4.350 0.458 0.000 0.296 416 T C -0.249 174.352 174.700 -0.165 0.000 0.940 416 T CA -0.651 61.448 62.100 -0.001 0.000 1.013 416 T CB 1.085 69.983 68.868 0.050 0.000 0.912 416 T HN 0.246 nan 8.240 nan 0.000 0.484 417 F N 2.579 122.505 119.950 -0.041 0.000 2.469 417 F HA 0.635 5.439 4.527 0.463 0.000 0.332 417 F C 1.158 176.954 175.800 -0.008 0.000 1.103 417 F CA -0.506 57.463 58.000 -0.052 0.000 0.979 417 F CB 2.331 41.276 39.000 -0.092 0.000 1.137 417 F HN 0.907 nan 8.300 nan 0.000 0.463 418 T N -0.401 114.267 114.554 0.189 0.000 2.742 418 T HA 0.348 4.973 4.350 0.458 0.000 0.282 418 T C 0.523 175.330 174.700 0.177 0.000 1.025 418 T CA -0.612 61.574 62.100 0.143 0.000 1.020 418 T CB 1.062 69.981 68.868 0.085 0.000 1.317 418 T HN 0.383 nan 8.240 nan 0.000 0.538 419 I N 0.847 121.512 120.570 0.157 0.000 2.454 419 I HA 0.012 4.456 4.170 0.458 0.000 0.254 419 I C 1.932 178.169 176.117 0.200 0.000 1.156 419 I CA 1.414 62.846 61.300 0.220 0.000 1.433 419 I CB -0.593 37.529 38.000 0.203 0.000 1.082 419 I HN 0.517 nan 8.210 nan 0.000 0.432 420 K N -0.042 120.431 120.400 0.121 0.000 2.288 420 K HA 0.065 4.659 4.320 0.458 0.000 0.201 420 K C 2.127 178.822 176.600 0.159 0.000 1.048 420 K CA 0.922 57.260 56.287 0.085 0.000 0.956 420 K CB -0.389 32.147 32.500 0.059 0.000 0.746 420 K HN 0.316 nan 8.250 nan 0.000 0.461 421 S N 1.697 117.501 115.700 0.174 0.000 2.371 421 S HA -0.101 4.643 4.470 0.458 0.000 0.224 421 S C 1.314 176.114 174.600 0.333 0.000 1.029 421 S CA 1.156 59.471 58.200 0.191 0.000 0.978 421 S CB -0.133 63.145 63.200 0.129 0.000 0.833 421 S HN 0.272 nan 8.310 nan 0.000 0.466 422 D N 1.275 121.898 120.400 0.372 0.000 2.178 422 D HA -0.047 4.867 4.640 0.458 0.000 0.201 422 D C 1.958 178.587 176.300 0.548 0.000 0.980 422 D CA 0.592 54.883 54.000 0.485 0.000 0.842 422 D CB -0.403 40.714 40.800 0.528 0.000 0.948 422 D HN 0.186 nan 8.370 nan 0.000 0.472 423 V N 0.793 120.867 119.914 0.266 0.000 2.343 423 V HA -0.189 4.206 4.120 0.458 0.000 0.247 423 V C 2.151 178.402 176.094 0.262 0.000 1.051 423 V CA 1.175 63.445 62.300 -0.050 0.000 1.036 423 V CB -0.399 31.229 31.823 -0.326 0.000 0.654 423 V HN 0.391 nan 8.190 nan 0.000 0.451 424 W N 1.110 122.520 121.300 0.184 0.000 2.355 424 W HA -0.203 4.731 4.660 0.456 0.000 0.309 424 W C 2.541 179.302 176.519 0.404 0.000 1.206 424 W CA 2.108 59.642 57.345 0.314 0.000 1.284 424 W CB -0.612 29.005 29.460 0.261 0.000 1.145 424 W HN 0.324 nan 8.180 nan 0.000 0.502 425 S N 0.893 117.033 115.700 0.733 0.000 2.374 425 S HA -0.268 4.476 4.470 0.458 0.000 0.227 425 S C 1.586 176.492 174.600 0.509 0.000 1.037 425 S CA 1.795 60.377 58.200 0.636 0.000 1.024 425 S CB -1.188 62.346 63.200 0.557 0.000 0.861 425 S HN 0.333 nan 8.310 nan 0.000 0.456 426 F N 2.532 122.686 119.950 0.340 0.000 2.161 426 F HA -0.091 4.710 4.527 0.455 0.000 0.300 426 F C 2.242 178.109 175.800 0.111 0.000 1.089 426 F CA 1.256 59.406 58.000 0.251 0.000 1.282 426 F CB -0.933 38.281 39.000 0.356 0.000 1.010 426 F HN 0.219 nan 8.300 nan 0.000 0.485 427 G N 0.917 109.739 108.800 0.037 0.000 2.418 427 G HA2 -0.233 4.002 3.960 0.458 0.000 0.217 427 G HA3 -0.233 4.002 3.960 0.458 0.000 0.217 427 G C 1.636 176.531 174.900 -0.010 0.000 1.158 427 G CA 1.055 45.955 45.100 -0.334 0.000 0.771 427 G HN 0.342 nan 8.290 nan 0.000 0.545 428 I N 0.825 121.574 120.570 0.298 0.000 2.226 428 I HA -0.099 4.345 4.170 0.458 0.000 0.245 428 I C 2.683 178.832 176.117 0.053 0.000 1.100 428 I CA 0.724 62.114 61.300 0.150 0.000 1.374 428 I CB -1.257 36.754 38.000 0.018 0.000 1.057 428 I HN 0.179 nan 8.210 nan 0.000 0.413 429 L N 0.469 121.748 121.223 0.094 0.000 2.042 429 L HA -0.213 4.401 4.340 0.458 0.000 0.210 429 L C 2.592 179.383 176.870 -0.132 0.000 1.076 429 L CA 1.296 56.166 54.840 0.050 0.000 0.749 429 L CB -0.137 41.942 42.059 0.034 0.000 0.893 429 L HN 0.149 nan 8.230 nan 0.000 0.432 430 L N -0.544 120.484 121.223 -0.325 0.000 2.079 430 L HA -0.235 4.380 4.340 0.458 0.000 0.210 430 L C 2.734 179.522 176.870 -0.137 0.000 1.081 430 L CA 1.849 56.507 54.840 -0.303 0.000 0.752 430 L CB -1.183 40.645 42.059 -0.386 0.000 0.896 430 L HN 0.514 nan 8.230 nan 0.000 0.433 431 T N -2.895 111.616 114.554 -0.073 0.000 2.746 431 T HA -0.200 4.424 4.350 0.458 0.000 0.267 431 T C 1.580 176.262 174.700 -0.029 0.000 1.039 431 T CA 1.340 63.421 62.100 -0.031 0.000 1.142 431 T CB -0.339 68.513 68.868 -0.027 0.000 0.866 431 T HN 0.413 nan 8.240 nan 0.000 0.444 432 E N 0.938 121.137 120.200 -0.000 0.000 2.110 432 E HA -0.029 4.595 4.350 0.458 0.000 0.193 432 E C 2.228 178.821 176.600 -0.013 0.000 0.988 432 E CA 1.246 57.672 56.400 0.043 0.000 0.804 432 E CB -0.381 29.405 29.700 0.143 0.000 0.745 432 E HN 0.568 nan 8.360 nan 0.000 0.458 433 I N 0.478 121.014 120.570 -0.056 0.000 2.202 433 I HA -0.211 4.233 4.170 0.458 0.000 0.242 433 I C 2.460 178.470 176.117 -0.178 0.000 1.091 433 I CA 0.758 61.992 61.300 -0.110 0.000 1.368 433 I CB -0.104 37.833 38.000 -0.106 0.000 1.058 433 I HN 0.018 nan 8.210 nan 0.000 0.410 434 V N 0.674 120.520 119.914 -0.114 0.000 3.041 434 V HA -0.131 4.264 4.120 0.458 0.000 0.260 434 V C 2.092 178.160 176.094 -0.044 0.000 1.105 434 V CA 2.046 64.290 62.300 -0.094 0.000 1.125 434 V CB -0.426 31.372 31.823 -0.043 0.000 0.730 434 V HN 0.638 nan 8.190 nan 0.000 0.479 435 T N -3.770 110.771 114.554 -0.021 0.000 3.145 435 T HA 0.128 4.753 4.350 0.458 0.000 0.255 435 T C 0.603 175.387 174.700 0.141 0.000 1.039 435 T CA -0.014 62.121 62.100 0.059 0.000 0.928 435 T CB -0.457 68.430 68.868 0.031 0.000 1.029 435 T HN 0.615 nan 8.240 nan 0.000 0.554 436 H N 1.095 120.164 119.070 -0.002 0.000 2.692 436 H HA -0.189 4.641 4.556 0.457 0.000 0.316 436 H C 1.455 176.788 175.328 0.009 0.000 1.176 436 H CA 0.952 56.996 56.048 -0.006 0.000 1.142 436 H CB -1.750 27.994 29.762 -0.030 0.000 1.475 436 H HN 0.923 nan 8.280 nan 0.000 0.423 437 G N 0.137 108.985 108.800 0.080 0.000 2.141 437 G HA2 -0.337 3.898 3.960 0.458 0.000 0.242 437 G HA3 -0.337 3.898 3.960 0.458 0.000 0.242 437 G C 0.355 175.321 174.900 0.109 0.000 0.982 437 G CA 0.429 45.587 45.100 0.097 0.000 0.662 437 G HN 0.702 nan 8.290 nan 0.000 0.527 438 R N 0.083 120.637 120.500 0.090 0.000 2.694 438 R HA 0.486 5.100 4.340 0.458 0.000 0.268 438 R C 0.840 177.194 176.300 0.091 0.000 1.061 438 R CA -0.592 55.555 56.100 0.078 0.000 1.133 438 R CB 0.152 30.480 30.300 0.048 0.000 1.020 438 R HN 0.264 nan 8.270 nan 0.000 0.475 439 I N 5.991 126.619 120.570 0.097 0.000 2.618 439 I HA 0.054 4.499 4.170 0.458 0.000 0.284 439 I C -1.694 174.406 176.117 -0.028 0.000 1.146 439 I CA -1.681 59.680 61.300 0.102 0.000 1.425 439 I CB 0.756 38.834 38.000 0.131 0.000 1.383 439 I HN 0.520 nan 8.210 nan 0.000 0.562 440 P HA -0.066 nan 4.420 nan 0.000 0.267 440 P C -0.966 176.252 177.300 -0.138 0.000 1.201 440 P CA 0.129 63.029 63.100 -0.334 0.000 0.775 440 P CB 0.092 31.409 31.700 -0.638 0.000 0.854 441 Y N -1.828 118.378 120.300 -0.157 0.000 3.018 441 Y HA -0.155 4.669 4.550 0.457 0.000 0.181 441 Y C -1.790 174.068 175.900 -0.071 0.000 1.542 441 Y CA -0.474 57.556 58.100 -0.117 0.000 0.975 441 Y CB -2.753 35.627 38.460 -0.132 0.000 1.379 441 Y HN 0.411 nan 8.280 nan 0.000 0.423 442 P HA 0.122 nan 4.420 nan 0.000 0.260 442 P C 1.077 178.400 177.300 0.039 0.000 1.172 442 P CA 2.300 65.415 63.100 0.026 0.000 0.760 442 P CB 0.504 32.204 31.700 -0.001 0.000 0.773 443 G N 2.260 111.082 108.800 0.037 0.000 2.155 443 G HA2 -0.280 3.954 3.960 0.458 0.000 0.257 443 G HA3 -0.280 3.954 3.960 0.458 0.000 0.257 443 G C -0.006 174.913 174.900 0.032 0.000 0.983 443 G CA -0.080 45.038 45.100 0.030 0.000 0.676 443 G HN 0.467 nan 8.290 nan 0.000 0.528 444 M N 1.308 120.934 119.600 0.043 0.000 2.456 444 M HA 0.496 5.250 4.480 0.458 0.000 0.324 444 M C 0.843 177.148 176.300 0.008 0.000 1.124 444 M CA -0.350 54.963 55.300 0.023 0.000 0.959 444 M CB 1.986 34.599 32.600 0.021 0.000 1.692 444 M HN 0.321 nan 8.290 nan 0.000 0.444 445 T N -1.774 112.775 114.554 -0.008 0.000 2.816 445 T HA 0.257 4.882 4.350 0.458 0.000 0.282 445 T C 0.911 175.583 174.700 -0.046 0.000 0.993 445 T CA -0.726 61.367 62.100 -0.012 0.000 0.994 445 T CB 0.638 69.501 68.868 -0.008 0.000 1.025 445 T HN 0.586 nan 8.240 nan 0.000 0.529 446 N N 1.706 120.385 118.700 -0.035 0.000 2.061 446 N HA -0.039 4.976 4.740 0.458 0.000 0.193 446 N C -0.970 174.489 175.510 -0.085 0.000 1.030 446 N CA 1.200 54.213 53.050 -0.063 0.000 0.856 446 N CB -1.727 36.748 38.487 -0.019 0.000 1.023 446 N HN 0.558 nan 8.380 nan 0.000 0.424 447 P HA -0.063 nan 4.420 nan 0.000 0.218 447 P C 1.121 178.377 177.300 -0.073 0.000 1.149 447 P CA 1.161 64.225 63.100 -0.061 0.000 0.817 447 P CB 0.048 31.725 31.700 -0.038 0.000 0.785 448 E N -0.751 119.408 120.200 -0.069 0.000 2.106 448 E HA -0.100 4.525 4.350 0.458 0.000 0.192 448 E C 1.948 178.479 176.600 -0.115 0.000 0.984 448 E CA 0.874 57.236 56.400 -0.065 0.000 0.806 448 E CB -0.497 29.180 29.700 -0.038 0.000 0.750 448 E HN 0.019 nan 8.360 nan 0.000 0.458 449 V N 1.386 121.178 119.914 -0.203 0.000 2.295 449 V HA -0.268 4.126 4.120 0.458 0.000 0.246 449 V C 2.225 178.145 176.094 -0.290 0.000 1.049 449 V CA 1.591 63.652 62.300 -0.398 0.000 1.024 449 V CB -0.352 31.082 31.823 -0.648 0.000 0.648 449 V HN 0.259 nan 8.190 nan 0.000 0.447 450 I N -0.447 119.998 120.570 -0.207 0.000 2.226 450 I HA -0.305 4.140 4.170 0.458 0.000 0.245 450 I C 2.661 178.705 176.117 -0.121 0.000 1.100 450 I CA 1.781 62.986 61.300 -0.157 0.000 1.374 450 I CB -0.402 37.522 38.000 -0.127 0.000 1.057 450 I HN 0.381 nan 8.210 nan 0.000 0.413 451 Q N 0.984 120.722 119.800 -0.103 0.000 2.050 451 Q HA -0.222 4.393 4.340 0.458 0.000 0.202 451 Q C 1.992 177.936 176.000 -0.094 0.000 0.980 451 Q CA 1.764 57.516 55.803 -0.086 0.000 0.840 451 Q CB -0.098 28.601 28.738 -0.065 0.000 0.898 451 Q HN 0.587 nan 8.270 nan 0.000 0.424 452 N N -0.059 118.601 118.700 -0.066 0.000 2.084 452 N HA -0.149 4.866 4.740 0.458 0.000 0.190 452 N C 2.073 177.564 175.510 -0.032 0.000 1.030 452 N CA 1.005 54.047 53.050 -0.013 0.000 0.849 452 N CB -0.083 38.482 38.487 0.130 0.000 1.012 452 N HN 0.213 nan 8.380 nan 0.000 0.423 453 L N 1.494 122.701 121.223 -0.027 0.000 2.012 453 L HA -0.193 4.422 4.340 0.458 0.000 0.210 453 L C 2.075 178.936 176.870 -0.014 0.000 1.073 453 L CA 1.411 56.262 54.840 0.018 0.000 0.748 453 L CB -0.444 41.619 42.059 0.008 0.000 0.891 453 L HN 0.228 nan 8.230 nan 0.000 0.431 454 E N -0.199 119.963 120.200 -0.065 0.000 2.265 454 E HA -0.188 4.437 4.350 0.458 0.000 0.196 454 E C 2.169 178.713 176.600 -0.094 0.000 0.996 454 E CA 0.656 57.014 56.400 -0.070 0.000 0.832 454 E CB -0.008 29.645 29.700 -0.078 0.000 0.756 454 E HN 0.457 nan 8.360 nan 0.000 0.491 455 R N -0.631 119.770 120.500 -0.166 0.000 2.276 455 R HA 0.021 4.636 4.340 0.458 0.000 0.203 455 R C 1.306 177.470 176.300 -0.226 0.000 1.017 455 R CA 0.616 56.556 56.100 -0.267 0.000 1.010 455 R CB 0.374 30.348 30.300 -0.544 0.000 0.900 455 R HN 0.259 nan 8.270 nan 0.000 0.469 456 G N -0.545 108.195 108.800 -0.100 0.000 2.179 456 G HA2 -0.243 3.992 3.960 0.458 0.000 0.220 456 G HA3 -0.243 3.992 3.960 0.458 0.000 0.220 456 G C -0.228 174.777 174.900 0.175 0.000 0.990 456 G CA -0.467 44.653 45.100 0.033 0.000 0.646 456 G HN 0.116 nan 8.290 nan 0.000 0.517 457 Y N 0.946 121.278 120.300 0.053 0.000 2.314 457 Y HA 0.761 5.585 4.550 0.457 0.000 0.334 457 Y C 1.264 177.205 175.900 0.067 0.000 1.266 457 Y CA -0.936 57.202 58.100 0.062 0.000 1.391 457 Y CB 0.530 39.020 38.460 0.049 0.000 1.306 457 Y HN 0.098 nan 8.280 nan 0.000 0.558 458 R N 0.710 121.356 120.500 0.243 0.000 2.960 458 R HA 0.374 4.988 4.340 0.458 0.000 0.249 458 R C -0.433 175.911 176.300 0.073 0.000 1.192 458 R CA -1.550 54.605 56.100 0.091 0.000 1.035 458 R CB 1.109 31.475 30.300 0.110 0.000 1.234 458 R HN 0.783 nan 8.270 nan 0.000 0.493 459 M N 1.348 120.836 119.600 -0.186 0.000 2.251 459 M HA 0.002 4.756 4.480 0.458 0.000 0.343 459 M C -0.293 176.049 176.300 0.070 0.000 1.245 459 M CA 0.123 55.310 55.300 -0.188 0.000 1.061 459 M CB 0.552 32.740 32.600 -0.687 0.000 1.723 459 M HN 0.156 nan 8.290 nan 0.000 0.449 460 V N 6.593 126.520 119.914 0.021 0.000 2.694 460 V HA -0.033 4.362 4.120 0.458 0.000 0.306 460 V C 0.650 176.697 176.094 -0.077 0.000 1.054 460 V CA 0.207 62.495 62.300 -0.020 0.000 1.161 460 V CB 0.163 31.950 31.823 -0.059 0.000 0.916 460 V HN 0.826 nan 8.190 nan 0.000 0.490 461 R N 4.800 125.103 120.500 -0.329 0.000 2.526 461 R HA 0.010 4.625 4.340 0.458 0.000 0.319 461 R C -2.212 173.929 176.300 -0.265 0.000 0.888 461 R CA -0.800 54.924 56.100 -0.626 0.000 1.127 461 R CB -0.319 29.537 30.300 -0.739 0.000 0.888 461 R HN 0.523 nan 8.270 nan 0.000 0.410 462 P HA -0.021 nan 4.420 nan 0.000 0.270 462 P C -0.741 176.505 177.300 -0.090 0.000 1.223 462 P CA -0.119 62.931 63.100 -0.082 0.000 0.785 462 P CB 0.526 32.208 31.700 -0.031 0.000 0.923 463 D N 2.090 122.454 120.400 -0.061 0.000 2.455 463 D HA -0.029 4.886 4.640 0.458 0.000 0.241 463 D C 0.614 176.892 176.300 -0.036 0.000 1.138 463 D CA 0.684 54.654 54.000 -0.051 0.000 0.877 463 D CB -0.335 40.446 40.800 -0.032 0.000 1.187 463 D HN 0.334 nan 8.370 nan 0.000 0.451 464 N N 0.138 118.813 118.700 -0.042 0.000 2.735 464 N HA -0.216 4.799 4.740 0.458 0.000 0.248 464 N C -0.572 174.921 175.510 -0.027 0.000 1.083 464 N CA 0.366 53.400 53.050 -0.028 0.000 0.703 464 N CB -1.592 36.893 38.487 -0.004 0.000 1.005 464 N HN 0.375 nan 8.380 nan 0.000 0.550 465 C N 1.581 120.853 119.300 -0.048 0.000 2.285 465 C HA 0.410 5.145 4.460 0.458 0.000 0.335 465 C C -1.771 173.193 174.990 -0.042 0.000 1.267 465 C CA -1.601 57.396 59.018 -0.035 0.000 1.762 465 C CB -0.096 27.625 27.740 -0.032 0.000 2.365 465 C HN 0.198 nan 8.230 nan 0.000 0.527 466 P HA 0.077 nan 4.420 nan 0.000 0.265 466 P C 0.524 177.797 177.300 -0.045 0.000 1.193 466 P CA 0.528 63.588 63.100 -0.068 0.000 0.765 466 P CB 0.550 32.183 31.700 -0.111 0.000 0.823 467 E N 2.668 122.840 120.200 -0.046 0.000 2.153 467 E HA -0.230 4.394 4.350 0.458 0.000 0.194 467 E C 1.278 177.883 176.600 0.010 0.000 0.988 467 E CA 1.646 58.054 56.400 0.014 0.000 0.811 467 E CB -0.265 29.435 29.700 0.000 0.000 0.746 467 E HN 0.499 nan 8.360 nan 0.000 0.466 468 E N -0.394 119.736 120.200 -0.117 0.000 2.058 468 E HA -0.212 4.413 4.350 0.458 0.000 0.194 468 E C 1.994 178.568 176.600 -0.044 0.000 0.997 468 E CA 1.276 57.556 56.400 -0.200 0.000 0.801 468 E CB -0.238 29.056 29.700 -0.676 0.000 0.746 468 E HN 0.218 nan 8.360 nan 0.000 0.450 469 L N 0.140 121.331 121.223 -0.053 0.000 2.083 469 L HA -0.185 4.430 4.340 0.458 0.000 0.209 469 L C 2.204 179.104 176.870 0.051 0.000 1.083 469 L CA 1.589 56.491 54.840 0.103 0.000 0.752 469 L CB -0.509 41.585 42.059 0.059 0.000 0.899 469 L HN 0.159 nan 8.230 nan 0.000 0.433 470 Y N -0.333 119.924 120.300 -0.072 0.000 2.181 470 Y HA -0.237 4.587 4.550 0.457 0.000 0.288 470 Y C 2.486 178.319 175.900 -0.111 0.000 1.146 470 Y CA 1.709 59.751 58.100 -0.096 0.000 1.164 470 Y CB -0.132 38.296 38.460 -0.054 0.000 0.982 470 Y HN 0.284 nan 8.280 nan 0.000 0.515 471 Q N -0.388 119.369 119.800 -0.071 0.000 2.167 471 Q HA -0.132 4.483 4.340 0.458 0.000 0.202 471 Q C 2.323 178.224 176.000 -0.164 0.000 0.970 471 Q CA 1.084 56.806 55.803 -0.136 0.000 0.855 471 Q CB -0.634 28.105 28.738 0.001 0.000 0.911 471 Q HN 0.498 nan 8.270 nan 0.000 0.438 472 L N 0.201 121.377 121.223 -0.078 0.000 2.027 472 L HA -0.110 4.505 4.340 0.458 0.000 0.206 472 L C 2.175 178.844 176.870 -0.336 0.000 1.074 472 L CA 1.477 56.264 54.840 -0.087 0.000 0.745 472 L CB -0.459 41.637 42.059 0.060 0.000 0.898 472 L HN 0.153 nan 8.230 nan 0.000 0.433 473 M N -1.089 118.189 119.600 -0.537 0.000 2.082 473 M HA -0.285 4.470 4.480 0.458 0.000 0.258 473 M C 2.338 177.770 176.300 -1.446 0.000 1.069 473 M CA 1.918 56.535 55.300 -1.139 0.000 1.102 473 M CB -0.527 31.295 32.600 -1.298 0.000 1.336 473 M HN 0.157 nan 8.290 nan 0.000 0.404 474 R N 0.367 120.299 120.500 -0.946 0.000 2.091 474 R HA -0.121 4.494 4.340 0.458 0.000 0.238 474 R C 2.187 178.276 176.300 -0.352 0.000 1.136 474 R CA 1.326 57.106 56.100 -0.533 0.000 0.959 474 R CB -0.731 29.351 30.300 -0.364 0.000 0.856 474 R HN 0.421 nan 8.270 nan 0.000 0.437 475 L N 0.047 121.084 121.223 -0.310 0.000 2.042 475 L HA -0.273 4.342 4.340 0.458 0.000 0.210 475 L C 2.600 179.339 176.870 -0.218 0.000 1.076 475 L CA 1.209 55.932 54.840 -0.195 0.000 0.749 475 L CB -0.686 41.294 42.059 -0.132 0.000 0.893 475 L HN 0.356 nan 8.230 nan 0.000 0.432 476 C N -1.172 117.901 119.300 -0.378 0.000 2.419 476 C HA -0.159 4.576 4.460 0.458 0.000 0.281 476 C C 1.891 176.742 174.990 -0.231 0.000 1.336 476 C CA 0.086 58.902 59.018 -0.338 0.000 1.770 476 C CB -1.033 26.414 27.740 -0.489 0.000 1.929 476 C HN 0.653 nan 8.230 nan 0.000 0.509 477 W N 1.343 122.411 121.300 -0.386 0.000 3.194 477 W HA 0.289 5.223 4.660 0.456 0.000 0.408 477 W C 0.611 177.048 176.519 -0.137 0.000 1.072 477 W CA -1.105 55.836 57.345 -0.674 0.000 1.953 477 W CB -0.895 27.992 29.460 -0.956 0.000 1.091 477 W HN 0.334 nan 8.180 nan 0.000 0.699 478 K N 1.109 121.602 120.400 0.156 0.000 2.527 478 K HA -0.113 4.482 4.320 0.458 0.000 0.278 478 K C 1.256 178.028 176.600 0.287 0.000 0.981 478 K CA 0.309 56.698 56.287 0.169 0.000 1.009 478 K CB 1.220 33.767 32.500 0.079 0.000 0.895 478 K HN -0.104 nan 8.250 nan 0.000 0.493 479 E N 3.181 123.512 120.200 0.219 0.000 2.049 479 E HA -0.184 4.441 4.350 0.458 0.000 0.198 479 E C -0.112 176.574 176.600 0.144 0.000 1.007 479 E CA 1.635 58.152 56.400 0.195 0.000 0.809 479 E CB 0.231 30.005 29.700 0.122 0.000 0.749 479 E HN 0.333 nan 8.360 nan 0.000 0.450 480 R N 0.448 121.010 120.500 0.103 0.000 2.267 480 R HA 0.121 4.735 4.340 0.458 0.000 0.319 480 R C -1.862 174.485 176.300 0.078 0.000 1.067 480 R CA -1.359 54.784 56.100 0.072 0.000 0.936 480 R CB 0.608 30.934 30.300 0.044 0.000 1.006 480 R HN 0.157 nan 8.270 nan 0.000 0.452 481 P HA -0.261 nan 4.420 nan 0.000 0.216 481 P C 0.990 178.315 177.300 0.042 0.000 1.150 481 P CA 1.307 64.449 63.100 0.071 0.000 0.843 481 P CB 0.192 31.919 31.700 0.046 0.000 0.787 482 E N -0.697 119.517 120.200 0.024 0.000 2.347 482 E HA -0.163 4.462 4.350 0.458 0.000 0.196 482 E C 0.745 177.337 176.600 -0.013 0.000 1.008 482 E CA 1.068 57.469 56.400 0.003 0.000 0.852 482 E CB -0.865 28.835 29.700 -0.001 0.000 0.783 482 E HN 0.256 nan 8.360 nan 0.000 0.505 483 D N 1.143 121.542 120.400 -0.002 0.000 2.323 483 D HA 0.023 4.938 4.640 0.458 0.000 0.209 483 D C 0.419 176.691 176.300 -0.046 0.000 0.973 483 D CA 0.250 54.237 54.000 -0.023 0.000 0.874 483 D CB 0.021 40.819 40.800 -0.002 0.000 0.930 483 D HN 0.165 nan 8.370 nan 0.000 0.521 484 R N 1.647 122.133 120.500 -0.024 0.000 2.643 484 R HA 0.176 4.791 4.340 0.458 0.000 0.270 484 R C -2.058 174.169 176.300 -0.121 0.000 1.061 484 R CA -0.981 55.087 56.100 -0.053 0.000 1.107 484 R CB 0.093 30.396 30.300 0.006 0.000 0.999 484 R HN 0.072 nan 8.270 nan 0.000 0.460 485 P HA 0.025 nan 4.420 nan 0.000 0.276 485 P C -0.390 176.792 177.300 -0.198 0.000 1.261 485 P CA -0.426 62.542 63.100 -0.220 0.000 0.800 485 P CB 0.545 32.129 31.700 -0.193 0.000 1.066 486 T N -2.541 111.935 114.554 -0.130 0.000 2.828 486 T HA 0.211 4.835 4.350 0.458 0.000 0.290 486 T C 0.997 175.634 174.700 -0.105 0.000 1.019 486 T CA -0.134 61.912 62.100 -0.091 0.000 1.031 486 T CB -0.124 68.749 68.868 0.009 0.000 1.001 486 T HN 0.103 nan 8.240 nan 0.000 0.531 487 F N 0.210 120.130 119.950 -0.051 0.000 2.259 487 F HA 0.093 4.896 4.527 0.460 0.000 0.298 487 F C 2.300 178.037 175.800 -0.105 0.000 1.088 487 F CA 1.047 58.962 58.000 -0.141 0.000 1.358 487 F CB -0.604 38.291 39.000 -0.174 0.000 1.040 487 F HN 0.688 nan 8.300 nan 0.000 0.505 488 D N -0.918 119.564 120.400 0.136 0.000 2.123 488 D HA -0.285 4.630 4.640 0.458 0.000 0.196 488 D C 2.142 178.473 176.300 0.051 0.000 0.992 488 D CA 1.274 55.320 54.000 0.075 0.000 0.833 488 D CB -0.318 40.525 40.800 0.072 0.000 0.954 488 D HN 0.345 nan 8.370 nan 0.000 0.455 489 Y N 0.653 120.924 120.300 -0.047 0.000 2.145 489 Y HA -0.142 4.682 4.550 0.457 0.000 0.286 489 Y C 1.990 177.830 175.900 -0.101 0.000 1.145 489 Y CA 1.474 59.530 58.100 -0.073 0.000 1.148 489 Y CB -0.322 38.089 38.460 -0.082 0.000 0.981 489 Y HN 0.009 nan 8.280 nan 0.000 0.507 490 L N 0.081 121.282 121.223 -0.036 0.000 2.042 490 L HA -0.258 4.357 4.340 0.458 0.000 0.210 490 L C 2.825 179.591 176.870 -0.174 0.000 1.076 490 L CA 1.812 56.576 54.840 -0.126 0.000 0.749 490 L CB -0.649 41.336 42.059 -0.123 0.000 0.893 490 L HN 0.188 nan 8.230 nan 0.000 0.432 491 R N 0.272 120.703 120.500 -0.115 0.000 2.083 491 R HA -0.208 4.406 4.340 0.458 0.000 0.237 491 R C 2.580 178.798 176.300 -0.136 0.000 1.137 491 R CA 2.154 58.200 56.100 -0.090 0.000 0.951 491 R CB -0.288 29.985 30.300 -0.045 0.000 0.851 491 R HN 0.486 nan 8.270 nan 0.000 0.434 492 S N -0.446 115.143 115.700 -0.185 0.000 2.383 492 S HA -0.062 4.683 4.470 0.458 0.000 0.227 492 S C 2.097 176.517 174.600 -0.300 0.000 1.026 492 S CA 1.211 59.295 58.200 -0.193 0.000 0.981 492 S CB -0.336 62.763 63.200 -0.169 0.000 0.818 492 S HN 0.174 nan 8.310 nan 0.000 0.472 493 V N 2.023 121.633 119.914 -0.507 0.000 2.307 493 V HA -0.056 4.339 4.120 0.458 0.000 0.245 493 V C 2.573 178.218 176.094 -0.749 0.000 1.045 493 V CA 1.735 63.626 62.300 -0.683 0.000 1.024 493 V CB -0.789 30.505 31.823 -0.883 0.000 0.651 493 V HN 0.460 nan 8.190 nan 0.000 0.449 494 L N -0.385 120.532 121.223 -0.511 0.000 2.141 494 L HA -0.172 4.442 4.340 0.458 0.000 0.209 494 L C 2.517 179.370 176.870 -0.028 0.000 1.094 494 L CA 1.467 56.133 54.840 -0.289 0.000 0.763 494 L CB -0.562 41.457 42.059 -0.067 0.000 0.908 494 L HN 0.393 nan 8.230 nan 0.000 0.437 495 E N -0.106 120.084 120.200 -0.016 0.000 2.106 495 E HA -0.211 4.414 4.350 0.458 0.000 0.192 495 E C 1.617 178.294 176.600 0.128 0.000 0.984 495 E CA 1.119 57.607 56.400 0.146 0.000 0.806 495 E CB -0.003 29.753 29.700 0.093 0.000 0.750 495 E HN 0.457 nan 8.360 nan 0.000 0.458 496 D N 0.069 120.476 120.400 0.012 0.000 2.117 496 D HA -0.122 4.792 4.640 0.458 0.000 0.198 496 D C 1.662 178.093 176.300 0.218 0.000 0.982 496 D CA 0.759 54.792 54.000 0.055 0.000 0.828 496 D CB -0.160 40.640 40.800 -0.000 0.000 0.967 496 D HN 0.082 nan 8.370 nan 0.000 0.464 497 F N 0.476 120.452 119.950 0.044 0.000 2.134 497 F HA -0.119 4.682 4.527 0.458 0.000 0.299 497 F C 2.216 178.082 175.800 0.110 0.000 1.097 497 F CA 0.239 58.274 58.000 0.058 0.000 1.264 497 F CB -1.296 37.739 39.000 0.059 0.000 1.001 497 F HN -0.037 nan 8.300 nan 0.000 0.479 498 F N 1.539 121.604 119.950 0.192 0.000 2.113 498 F HA -0.182 4.621 4.527 0.460 0.000 0.297 498 F C 2.579 178.423 175.800 0.073 0.000 1.103 498 F CA 2.216 60.280 58.000 0.107 0.000 1.248 498 F CB -1.155 37.889 39.000 0.074 0.000 0.999 498 F HN 0.010 nan 8.300 nan 0.000 0.475 499 T N -1.231 113.161 114.554 -0.270 0.000 2.951 499 T HA 0.072 4.697 4.350 0.458 0.000 0.268 499 T C 2.155 176.746 174.700 -0.180 0.000 1.073 499 T CA 0.850 62.708 62.100 -0.404 0.000 1.134 499 T CB -1.068 67.641 68.868 -0.267 0.000 0.884 499 T HN 0.315 nan 8.240 nan 0.000 0.479 500 A N 2.297 125.086 122.820 -0.052 0.000 1.858 500 A HA 0.100 4.694 4.320 0.458 0.000 0.216 500 A C 2.000 179.567 177.584 -0.027 0.000 1.190 500 A CA 1.636 53.662 52.037 -0.018 0.000 0.617 500 A CB -1.509 17.510 19.000 0.031 0.000 0.827 500 A HN 0.770 nan 8.150 nan 0.000 0.443 501 T N -3.461 111.094 114.554 0.001 0.000 0.000 501 T HA 0.576 5.201 4.350 0.458 0.000 0.000 501 T C -0.026 174.673 174.700 -0.003 0.000 0.000 501 T CA 0.631 62.740 62.100 0.015 0.000 0.000 501 T CB 0.942 69.850 68.868 0.067 0.000 0.000 501 T HN 1.438 nan 8.240 nan 0.000 0.000 502 E N 0.000 nan 120.200 nan 0.000 2.725 502 E HA 0.000 4.625 4.350 0.458 0.000 0.291 502 E CA 0.000 nan 56.400 nan 0.000 0.976 502 E CB 0.000 nan 29.700 nan 0.000 0.812 502 E HN 0.000 nan 8.360 nan 0.000 0.440