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_B 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 ARLIXXXXXX 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 3.954 3.960 -0.010 0.000 0.244 248 G C 0.000 175.051 174.900 0.251 0.000 0.946 248 G CA 0.000 45.189 45.100 0.148 0.000 0.502 249 H N 1.967 121.031 119.070 -0.010 0.000 2.969 249 H HA 0.462 5.013 4.556 -0.010 0.000 0.269 249 H C 0.342 175.662 175.328 -0.012 0.000 1.223 249 H CA -0.430 55.612 56.048 -0.010 0.000 1.400 249 H CB 0.328 30.084 29.762 -0.010 0.000 1.500 249 H HN 0.137 nan 8.280 nan 0.000 0.486 250 M N 1.752 121.406 119.600 0.090 0.000 2.202 250 M HA 0.058 4.532 4.480 -0.010 0.000 0.316 250 M C 0.572 176.890 176.300 0.030 0.000 1.138 250 M CA 0.124 55.450 55.300 0.043 0.000 1.151 250 M CB 0.912 33.524 32.600 0.020 0.000 1.422 250 M HN 0.525 nan 8.290 nan 0.000 0.471 251 Q N 0.744 120.553 119.800 0.015 0.000 2.286 251 Q HA 0.145 4.479 4.340 -0.010 0.000 0.257 251 Q C 0.266 176.266 176.000 -0.000 0.000 0.941 251 Q CA 0.017 55.824 55.803 0.007 0.000 0.912 251 Q CB 0.925 29.662 28.738 -0.002 0.000 1.192 251 Q HN 0.902 nan 8.270 nan 0.000 0.410 252 T N -0.336 114.217 114.554 -0.001 0.000 2.966 252 T HA 0.187 4.531 4.350 -0.010 0.000 0.254 252 T C 0.318 175.015 174.700 -0.005 0.000 0.961 252 T CA -0.346 61.751 62.100 -0.005 0.000 0.915 252 T CB 0.514 69.378 68.868 -0.007 0.000 1.186 252 T HN 0.393 nan 8.240 nan 0.000 0.505 253 Q N 1.094 120.892 119.800 -0.004 0.000 2.212 253 Q HA 0.555 4.890 4.340 -0.010 0.000 0.238 253 Q C 1.049 177.046 176.000 -0.005 0.000 0.955 253 Q CA 0.406 56.206 55.803 -0.004 0.000 0.906 253 Q CB 0.644 29.381 28.738 -0.002 0.000 1.215 253 Q HN 0.598 nan 8.270 nan 0.000 0.478 254 G N 1.175 109.973 108.800 -0.004 0.000 2.323 254 G HA2 -0.228 3.726 3.960 -0.010 0.000 0.292 254 G HA3 -0.228 3.726 3.960 -0.010 0.000 0.292 254 G C 0.203 175.097 174.900 -0.009 0.000 1.040 254 G CA 0.506 45.603 45.100 -0.005 0.000 0.942 254 G HN 0.500 nan 8.290 nan 0.000 0.506 255 L N -1.068 120.149 121.223 -0.009 0.000 2.693 255 L HA 0.331 4.666 4.340 -0.010 0.000 0.235 255 L C 2.546 179.409 176.870 -0.011 0.000 1.127 255 L CA 0.627 55.459 54.840 -0.014 0.000 0.914 255 L CB 0.087 42.138 42.059 -0.014 0.000 1.193 255 L HN 0.385 nan 8.230 nan 0.000 0.502 256 A N -0.028 122.790 122.820 -0.003 0.000 2.168 256 A HA -0.092 4.222 4.320 -0.010 0.000 0.215 256 A C 1.200 178.788 177.584 0.006 0.000 1.152 256 A CA 0.298 52.337 52.037 0.004 0.000 0.716 256 A CB -0.235 18.770 19.000 0.008 0.000 0.794 256 A HN 0.224 nan 8.150 nan 0.000 0.465 257 K N 1.585 121.984 120.400 -0.002 0.000 2.491 257 K HA -0.074 4.240 4.320 -0.010 0.000 0.279 257 K C -0.638 175.961 176.600 -0.003 0.000 1.026 257 K CA -0.054 56.233 56.287 0.000 0.000 1.070 257 K CB 0.164 32.659 32.500 -0.009 0.000 0.887 257 K HN 0.281 nan 8.250 nan 0.000 0.481 258 D N 3.652 124.067 120.400 0.024 0.000 2.451 258 D HA -0.057 4.577 4.640 -0.010 0.000 0.254 258 D C 0.622 176.912 176.300 -0.017 0.000 1.204 258 D CA 0.329 54.357 54.000 0.048 0.000 0.896 258 D CB 0.920 41.781 40.800 0.101 0.000 1.136 258 D HN 0.540 nan 8.370 nan 0.000 0.499 259 A N 3.591 126.323 122.820 -0.147 0.000 2.216 259 A HA -0.082 4.232 4.320 -0.010 0.000 0.214 259 A C 1.359 178.626 177.584 -0.529 0.000 1.160 259 A CA 0.597 52.396 52.037 -0.397 0.000 0.725 259 A CB -0.442 18.190 19.000 -0.613 0.000 0.784 259 A HN 0.766 nan 8.150 nan 0.000 0.472 260 W N -0.715 120.609 121.300 0.041 0.000 2.850 260 W HA 0.242 4.896 4.660 -0.009 0.000 0.260 260 W C 0.576 177.115 176.519 0.034 0.000 1.129 260 W CA -0.415 56.950 57.345 0.032 0.000 1.587 260 W CB -0.076 29.384 29.460 0.000 0.000 1.041 260 W HN -0.049 nan 8.180 nan 0.000 0.614 261 E N 2.162 122.515 120.200 0.255 0.000 2.653 261 E HA 0.020 4.364 4.350 -0.010 0.000 0.264 261 E C -0.124 176.562 176.600 0.143 0.000 0.949 261 E CA 0.809 57.306 56.400 0.162 0.000 0.953 261 E CB 0.054 29.826 29.700 0.120 0.000 0.925 261 E HN 0.303 nan 8.360 nan 0.000 0.475 262 I N -0.568 120.076 120.570 0.124 0.000 3.006 262 I HA 0.524 4.688 4.170 -0.010 0.000 0.306 262 I C -2.637 173.536 176.117 0.093 0.000 1.250 262 I CA -2.507 58.879 61.300 0.142 0.000 0.996 262 I CB 2.640 40.762 38.000 0.204 0.000 1.261 262 I HN 0.149 nan 8.210 nan 0.000 0.442 263 P HA 0.200 nan 4.420 nan 0.000 0.282 263 P C 0.257 177.564 177.300 0.012 0.000 1.262 263 P CA -0.381 62.748 63.100 0.048 0.000 0.773 263 P CB 1.226 32.953 31.700 0.046 0.000 0.879 264 R N 2.988 123.469 120.500 -0.032 0.000 2.185 264 R HA -0.188 4.146 4.340 -0.010 0.000 0.247 264 R C 0.965 177.190 176.300 -0.126 0.000 1.159 264 R CA 1.260 57.276 56.100 -0.139 0.000 0.988 264 R CB -0.641 29.584 30.300 -0.124 0.000 0.871 264 R HN 0.314 nan 8.270 nan 0.000 0.458 265 E N 1.227 121.398 120.200 -0.049 0.000 2.110 265 E HA -0.158 4.186 4.350 -0.010 0.000 0.193 265 E C 1.923 178.518 176.600 -0.010 0.000 0.988 265 E CA 1.345 57.726 56.400 -0.031 0.000 0.804 265 E CB -0.409 29.285 29.700 -0.009 0.000 0.745 265 E HN 0.378 nan 8.360 nan 0.000 0.458 266 S N -0.164 115.556 115.700 0.033 0.000 2.442 266 S HA -0.051 4.413 4.470 -0.010 0.000 0.236 266 S C 1.032 175.721 174.600 0.147 0.000 1.007 266 S CA 0.297 58.566 58.200 0.116 0.000 0.965 266 S CB -0.052 63.288 63.200 0.234 0.000 0.773 266 S HN 0.058 nan 8.310 nan 0.000 0.504 267 L N 0.802 122.037 121.223 0.019 0.000 2.387 267 L HA 0.593 4.927 4.340 -0.010 0.000 0.266 267 L C 0.262 177.091 176.870 -0.068 0.000 1.059 267 L CA -0.693 54.126 54.840 -0.035 0.000 0.801 267 L CB 1.147 43.071 42.059 -0.225 0.000 1.223 267 L HN 0.065 nan 8.230 nan 0.000 0.456 268 R N 2.105 122.583 120.500 -0.037 0.000 2.659 268 R HA 0.370 4.704 4.340 -0.010 0.000 0.290 268 R C -1.800 174.492 176.300 -0.014 0.000 1.253 268 R CA -0.525 55.552 56.100 -0.038 0.000 1.010 268 R CB 0.865 31.165 30.300 -0.002 0.000 1.236 268 R HN 0.545 nan 8.270 nan 0.000 0.413 269 L N 4.715 125.893 121.223 -0.074 0.000 2.360 269 L HA 0.242 4.577 4.340 -0.010 0.000 0.276 269 L C 0.839 177.743 176.870 0.057 0.000 1.121 269 L CA 0.099 54.909 54.840 -0.050 0.000 0.845 269 L CB 1.269 43.050 42.059 -0.464 0.000 1.143 269 L HN 0.766 nan 8.230 nan 0.000 0.452 270 E N 2.334 122.691 120.200 0.262 0.000 2.225 270 E HA 0.163 4.507 4.350 -0.010 0.000 0.202 270 E C -0.418 176.461 176.600 0.466 0.000 0.987 270 E CA -0.145 56.417 56.400 0.269 0.000 1.010 270 E CB 0.305 30.091 29.700 0.142 0.000 1.464 270 E HN 0.328 nan 8.360 nan 0.000 0.508 271 V N 2.586 122.693 119.914 0.321 0.000 2.439 271 V HA 0.154 4.269 4.120 -0.010 0.000 0.282 271 V C -0.043 175.968 176.094 -0.139 0.000 1.039 271 V CA -0.619 61.758 62.300 0.128 0.000 0.913 271 V CB 1.249 33.094 31.823 0.037 0.000 0.983 271 V HN 0.172 nan 8.190 nan 0.000 0.460 272 K N 3.872 123.845 120.400 -0.712 0.000 2.349 272 K HA 0.336 4.650 4.320 -0.010 0.000 0.289 272 K C 0.372 176.645 176.600 -0.544 0.000 1.064 272 K CA -0.241 55.269 56.287 -1.295 0.000 0.947 272 K CB 0.497 32.141 32.500 -1.426 0.000 1.007 272 K HN 0.664 nan 8.250 nan 0.000 0.478 273 L N 2.812 123.801 121.223 -0.390 0.000 2.463 273 L HA 0.294 4.628 4.340 -0.010 0.000 0.219 273 L C 1.047 177.835 176.870 -0.137 0.000 1.088 273 L CA 0.079 54.825 54.840 -0.156 0.000 0.849 273 L CB 0.566 42.616 42.059 -0.014 0.000 1.012 273 L HN 0.844 nan 8.230 nan 0.000 0.468 274 G N -0.119 108.573 108.800 -0.180 0.000 2.495 274 G HA2 0.560 4.515 3.960 -0.010 0.000 0.294 274 G HA3 0.560 4.515 3.960 -0.010 0.000 0.294 274 G C -2.054 172.787 174.900 -0.098 0.000 1.397 274 G CA -0.401 44.633 45.100 -0.110 0.000 0.790 274 G HN 0.041 nan 8.290 nan 0.000 0.486 275 Q N -0.851 118.913 119.800 -0.059 0.000 2.443 275 Q HA 0.611 4.945 4.340 -0.010 0.000 0.258 275 Q C -0.418 175.556 176.000 -0.043 0.000 0.967 275 Q CA -0.682 55.099 55.803 -0.038 0.000 0.951 275 Q CB 1.285 29.997 28.738 -0.045 0.000 1.459 275 Q HN 1.327 nan 8.270 nan 0.000 0.415 276 G N 0.173 108.949 108.800 -0.040 0.000 3.211 276 G HA2 0.425 4.379 3.960 -0.010 0.000 0.167 276 G HA3 0.425 4.379 3.960 -0.010 0.000 0.167 276 G C 0.340 175.148 174.900 -0.154 0.000 1.212 276 G CA -0.179 44.873 45.100 -0.080 0.000 0.928 276 G HN 0.770 nan 8.290 nan 0.000 0.607 277 C N -0.778 118.343 119.300 -0.298 0.000 2.457 277 C HA 0.126 4.580 4.460 -0.010 0.000 0.278 277 C C 2.127 176.757 174.990 -0.599 0.000 1.309 277 C CA 0.526 59.211 59.018 -0.554 0.000 1.735 277 C CB -1.188 25.991 27.740 -0.936 0.000 1.992 277 C HN 0.420 nan 8.230 nan 0.000 0.493 278 F N 0.963 120.900 119.950 -0.021 0.000 2.664 278 F HA 0.459 4.980 4.527 -0.010 0.000 0.303 278 F C 1.307 177.040 175.800 -0.112 0.000 1.092 278 F CA 0.510 58.476 58.000 -0.057 0.000 1.305 278 F CB -0.515 38.475 39.000 -0.016 0.000 1.054 278 F HN 0.364 nan 8.300 nan 0.000 0.565 279 G N -0.354 108.468 108.800 0.038 0.000 2.344 279 G HA2 0.368 4.322 3.960 -0.010 0.000 0.282 279 G HA3 0.368 4.322 3.960 -0.010 0.000 0.282 279 G C -1.480 173.452 174.900 0.053 0.000 1.281 279 G CA -0.938 44.166 45.100 0.008 0.000 0.877 279 G HN 0.037 nan 8.290 nan 0.000 0.494 280 E N -1.737 118.527 120.200 0.107 0.000 2.423 280 E HA 0.706 5.050 4.350 -0.010 0.000 0.269 280 E C -1.406 175.316 176.600 0.202 0.000 0.948 280 E CA -1.057 55.422 56.400 0.132 0.000 0.802 280 E CB 2.936 32.761 29.700 0.208 0.000 1.339 280 E HN 0.395 nan 8.360 nan 0.000 0.445 281 V N 0.885 120.868 119.914 0.114 0.000 2.577 281 V HA 0.400 4.514 4.120 -0.010 0.000 0.303 281 V C -1.458 174.683 176.094 0.079 0.000 1.042 281 V CA -0.819 61.584 62.300 0.172 0.000 0.872 281 V CB 0.892 32.773 31.823 0.097 0.000 0.998 281 V HN 0.595 nan 8.190 nan 0.000 0.423 282 W N 3.278 124.633 121.300 0.092 0.000 2.820 282 W HA 0.715 5.369 4.660 -0.010 0.000 0.350 282 W C 0.005 176.577 176.519 0.089 0.000 1.116 282 W CA -0.879 56.518 57.345 0.087 0.000 1.146 282 W CB 1.790 31.303 29.460 0.088 0.000 1.433 282 W HN 0.371 nan 8.180 nan 0.000 0.561 283 M N 2.992 122.763 119.600 0.285 0.000 2.047 283 M HA 0.529 5.003 4.480 -0.010 0.000 0.342 283 M C -0.174 176.184 176.300 0.096 0.000 1.058 283 M CA 0.191 55.549 55.300 0.098 0.000 0.991 283 M CB -0.024 32.522 32.600 -0.091 0.000 1.474 283 M HN 0.658 nan 8.290 nan 0.000 0.419 284 G N 2.447 111.306 108.800 0.099 0.000 3.211 284 G HA2 0.762 4.716 3.960 -0.010 0.000 0.167 284 G HA3 0.762 4.716 3.960 -0.010 0.000 0.167 284 G C -1.049 173.895 174.900 0.073 0.000 1.212 284 G CA -0.340 44.815 45.100 0.090 0.000 0.928 284 G HN 0.604 nan 8.290 nan 0.000 0.607 285 T N -3.460 111.155 114.554 0.102 0.000 2.933 285 T HA 0.468 4.812 4.350 -0.010 0.000 0.305 285 T C -2.019 172.817 174.700 0.226 0.000 1.092 285 T CA -0.497 61.687 62.100 0.140 0.000 1.008 285 T CB 2.412 71.332 68.868 0.087 0.000 1.102 285 T HN 0.596 nan 8.240 nan 0.000 0.469 286 W N 3.971 125.296 121.300 0.040 0.000 2.329 286 W HA 0.518 5.172 4.660 -0.009 0.000 0.312 286 W C -0.085 176.438 176.519 0.005 0.000 1.054 286 W CA -1.230 56.134 57.345 0.032 0.000 1.245 286 W CB -0.374 29.132 29.460 0.077 0.000 1.255 286 W HN 0.933 nan 8.180 nan 0.000 0.436 287 N N 3.920 122.681 118.700 0.101 0.000 2.758 287 N HA -0.187 4.547 4.740 -0.010 0.000 0.248 287 N C 1.102 176.582 175.510 -0.051 0.000 1.076 287 N CA 1.694 54.691 53.050 -0.090 0.000 0.696 287 N CB -1.407 36.870 38.487 -0.350 0.000 0.979 287 N HN 1.138 nan 8.380 nan 0.000 0.550 288 G N -1.401 107.407 108.800 0.014 0.000 2.249 288 G HA2 -0.438 3.516 3.960 -0.010 0.000 0.273 288 G HA3 -0.438 3.516 3.960 -0.010 0.000 0.273 288 G C 0.915 175.814 174.900 -0.001 0.000 0.995 288 G CA 2.562 47.667 45.100 0.009 0.000 0.671 288 G HN 0.717 nan 8.290 nan 0.000 0.539 289 T N -1.595 112.950 114.554 -0.014 0.000 3.205 289 T HA 0.252 4.596 4.350 -0.010 0.000 0.238 289 T C 1.243 175.955 174.700 0.020 0.000 0.974 289 T CA 1.560 63.647 62.100 -0.021 0.000 1.246 289 T CB 0.141 68.965 68.868 -0.074 0.000 1.007 289 T HN 0.264 nan 8.240 nan 0.000 0.414 290 T N 3.651 118.229 114.554 0.040 0.000 2.779 290 T HA 0.327 4.671 4.350 -0.010 0.000 0.296 290 T C 0.022 174.848 174.700 0.211 0.000 0.938 290 T CA -0.279 61.902 62.100 0.134 0.000 1.119 290 T CB 0.646 69.624 68.868 0.183 0.000 0.891 290 T HN 0.365 nan 8.240 nan 0.000 0.526 291 R N 3.025 123.629 120.500 0.173 0.000 2.442 291 R HA 0.437 4.771 4.340 -0.010 0.000 0.291 291 R C -0.152 176.283 176.300 0.225 0.000 1.069 291 R CA -0.333 55.844 56.100 0.128 0.000 1.022 291 R CB 0.194 30.522 30.300 0.045 0.000 0.976 291 R HN 0.551 nan 8.270 nan 0.000 0.443 292 V N 0.185 120.205 119.914 0.177 0.000 3.105 292 V HA 0.945 5.060 4.120 -0.010 0.000 0.311 292 V C -1.184 175.008 176.094 0.162 0.000 1.287 292 V CA -0.768 61.664 62.300 0.219 0.000 1.066 292 V CB 1.635 33.612 31.823 0.256 0.000 1.105 292 V HN 0.910 nan 8.190 nan 0.000 0.462 293 A N 0.938 123.853 122.820 0.158 0.000 2.371 293 A HA 0.946 5.260 4.320 -0.010 0.000 0.311 293 A C -1.248 176.420 177.584 0.140 0.000 1.068 293 A CA -0.553 51.601 52.037 0.194 0.000 0.744 293 A CB 1.227 20.356 19.000 0.214 0.000 1.239 293 A HN 0.942 nan 8.150 nan 0.000 0.435 294 I N 1.380 122.076 120.570 0.210 0.000 2.447 294 I HA 0.369 4.533 4.170 -0.010 0.000 0.287 294 I C -0.013 176.261 176.117 0.263 0.000 1.023 294 I CA -0.194 61.240 61.300 0.224 0.000 1.083 294 I CB 2.093 40.263 38.000 0.284 0.000 1.245 294 I HN 0.648 nan 8.210 nan 0.000 0.434 295 K N 5.087 125.613 120.400 0.210 0.000 2.253 295 K HA 0.595 4.910 4.320 -0.010 0.000 0.277 295 K C -0.175 176.603 176.600 0.297 0.000 1.053 295 K CA -0.327 56.106 56.287 0.243 0.000 0.892 295 K CB 0.760 33.376 32.500 0.194 0.000 1.102 295 K HN 0.804 nan 8.250 nan 0.000 0.469 296 T N 1.125 115.804 114.554 0.209 0.000 2.936 296 T HA 0.488 4.833 4.350 -0.010 0.000 0.282 296 T C -0.610 173.975 174.700 -0.192 0.000 1.003 296 T CA -1.057 61.024 62.100 -0.033 0.000 1.005 296 T CB 1.246 70.002 68.868 -0.187 0.000 1.097 296 T HN 0.390 nan 8.240 nan 0.000 0.532 297 L N 0.785 121.684 121.223 -0.541 0.000 2.341 297 L HA 0.575 4.909 4.340 -0.010 0.000 0.278 297 L C -0.083 176.547 176.870 -0.400 0.000 1.005 297 L CA -0.763 53.588 54.840 -0.816 0.000 0.818 297 L CB 1.514 42.692 42.059 -1.468 0.000 1.259 297 L HN 0.861 nan 8.230 nan 0.000 0.418 298 K N 6.666 126.915 120.400 -0.252 0.000 2.292 298 K HA 0.373 4.687 4.320 -0.010 0.000 0.290 298 K C -2.290 174.236 176.600 -0.123 0.000 1.083 298 K CA -1.645 54.560 56.287 -0.136 0.000 0.918 298 K CB 0.634 33.093 32.500 -0.068 0.000 1.089 298 K HN 0.427 nan 8.250 nan 0.000 0.473 299 P HA -0.112 nan 4.420 nan 0.000 0.255 299 P C 0.343 177.615 177.300 -0.047 0.000 1.161 299 P CA 1.229 64.279 63.100 -0.083 0.000 0.768 299 P CB 0.490 32.151 31.700 -0.064 0.000 0.746 300 G N 2.574 111.353 108.800 -0.035 0.000 2.339 300 G HA2 -0.305 3.650 3.960 -0.010 0.000 0.209 300 G HA3 -0.305 3.650 3.960 -0.010 0.000 0.209 300 G C 1.277 176.195 174.900 0.030 0.000 1.015 300 G CA 0.427 45.523 45.100 -0.005 0.000 0.635 300 G HN 0.511 nan 8.290 nan 0.000 0.499 301 T N -0.645 113.940 114.554 0.052 0.000 2.684 301 T HA 0.207 4.551 4.350 -0.010 0.000 0.267 301 T C 1.290 176.138 174.700 0.246 0.000 1.036 301 T CA 2.212 64.429 62.100 0.195 0.000 1.148 301 T CB -0.272 68.761 68.868 0.275 0.000 0.863 301 T HN 1.690 nan 8.240 nan 0.000 0.436 302 M N -0.677 118.955 119.600 0.054 0.000 2.721 302 M HA 0.624 5.098 4.480 -0.010 0.000 0.271 302 M C -0.528 175.727 176.300 -0.075 0.000 1.259 302 M CA -1.033 54.212 55.300 -0.091 0.000 0.835 302 M CB 1.962 34.315 32.600 -0.412 0.000 1.689 302 M HN -0.093 nan 8.290 nan 0.000 0.470 303 S N 0.971 116.628 115.700 -0.071 0.000 2.563 303 S HA 0.178 4.643 4.470 -0.010 0.000 0.294 303 S C -1.892 172.707 174.600 -0.001 0.000 1.279 303 S CA -0.537 57.643 58.200 -0.034 0.000 1.069 303 S CB 0.308 63.487 63.200 -0.036 0.000 0.828 303 S HN 0.596 nan 8.310 nan 0.000 0.497 304 P HA -0.060 nan 4.420 nan 0.000 0.218 304 P C 1.187 178.534 177.300 0.077 0.000 1.149 304 P CA 0.787 63.918 63.100 0.053 0.000 0.817 304 P CB 0.183 31.900 31.700 0.028 0.000 0.785 305 E N -0.112 120.107 120.200 0.032 0.000 2.158 305 E HA -0.052 4.292 4.350 -0.010 0.000 0.191 305 E C 1.896 178.495 176.600 -0.001 0.000 0.982 305 E CA 1.142 57.550 56.400 0.014 0.000 0.823 305 E CB -0.994 28.706 29.700 -0.001 0.000 0.766 305 E HN 0.039 nan 8.360 nan 0.000 0.468 306 A N -0.351 122.467 122.820 -0.003 0.000 2.014 306 A HA -0.044 4.270 4.320 -0.010 0.000 0.218 306 A C 1.977 179.554 177.584 -0.011 0.000 1.163 306 A CA 0.903 52.919 52.037 -0.035 0.000 0.652 306 A CB -0.713 18.242 19.000 -0.075 0.000 0.808 306 A HN 0.418 nan 8.150 nan 0.000 0.449 307 F N 0.021 119.898 119.950 -0.122 0.000 2.259 307 F HA 0.018 4.539 4.527 -0.010 0.000 0.298 307 F C 1.402 177.151 175.800 -0.086 0.000 1.088 307 F CA 0.813 58.746 58.000 -0.112 0.000 1.358 307 F CB -0.084 38.863 39.000 -0.089 0.000 1.040 307 F HN 0.116 nan 8.300 nan 0.000 0.505 308 L N 0.275 121.423 121.223 -0.124 0.000 2.552 308 L HA -0.049 4.285 4.340 -0.010 0.000 0.227 308 L C 2.150 178.895 176.870 -0.208 0.000 1.146 308 L CA 1.067 55.784 54.840 -0.205 0.000 0.858 308 L CB -1.098 40.914 42.059 -0.078 0.000 0.969 308 L HN 0.219 nan 8.230 nan 0.000 0.451 309 Q N -0.449 119.249 119.800 -0.170 0.000 2.050 309 Q HA -0.261 4.073 4.340 -0.010 0.000 0.202 309 Q C 1.980 177.876 176.000 -0.173 0.000 0.980 309 Q CA 1.662 57.382 55.803 -0.138 0.000 0.840 309 Q CB -0.205 28.474 28.738 -0.100 0.000 0.898 309 Q HN 0.577 nan 8.270 nan 0.000 0.424 310 E N 0.680 120.748 120.200 -0.220 0.000 2.209 310 E HA -0.211 4.133 4.350 -0.010 0.000 0.196 310 E C 1.791 178.227 176.600 -0.274 0.000 0.993 310 E CA 0.979 57.254 56.400 -0.208 0.000 0.819 310 E CB -0.024 29.544 29.700 -0.220 0.000 0.745 310 E HN 0.350 nan 8.360 nan 0.000 0.477 311 A N 0.653 123.273 122.820 -0.334 0.000 1.897 311 A HA -0.156 4.158 4.320 -0.010 0.000 0.215 311 A C 2.151 179.518 177.584 -0.362 0.000 1.181 311 A CA 1.060 52.879 52.037 -0.364 0.000 0.620 311 A CB -0.313 18.478 19.000 -0.348 0.000 0.821 311 A HN 0.223 nan 8.150 nan 0.000 0.443 312 Q N 0.096 119.736 119.800 -0.267 0.000 2.061 312 Q HA -0.132 4.202 4.340 -0.010 0.000 0.204 312 Q C 2.354 178.219 176.000 -0.224 0.000 0.984 312 Q CA 1.745 57.419 55.803 -0.216 0.000 0.846 312 Q CB -1.150 27.514 28.738 -0.123 0.000 0.902 312 Q HN 0.462 nan 8.270 nan 0.000 0.421 313 V N 1.408 121.198 119.914 -0.205 0.000 2.255 313 V HA -0.295 3.819 4.120 -0.010 0.000 0.247 313 V C 2.451 178.300 176.094 -0.408 0.000 1.051 313 V CA 2.049 64.201 62.300 -0.247 0.000 1.018 313 V CB -0.687 31.024 31.823 -0.186 0.000 0.641 313 V HN 0.343 nan 8.190 nan 0.000 0.445 314 M N -0.670 118.653 119.600 -0.462 0.000 2.267 314 M HA -0.223 4.251 4.480 -0.010 0.000 0.263 314 M C 2.192 178.191 176.300 -0.501 0.000 1.063 314 M CA 1.751 56.723 55.300 -0.548 0.000 1.090 314 M CB -0.500 31.791 32.600 -0.514 0.000 1.392 314 M HN 0.307 nan 8.290 nan 0.000 0.422 315 K N -0.250 119.828 120.400 -0.536 0.000 2.148 315 K HA -0.083 4.232 4.320 -0.010 0.000 0.204 315 K C 1.972 178.469 176.600 -0.172 0.000 1.050 315 K CA 0.717 56.666 56.287 -0.562 0.000 0.942 315 K CB 0.040 32.178 32.500 -0.603 0.000 0.724 315 K HN 0.109 nan 8.250 nan 0.000 0.446 316 K N 0.531 120.824 120.400 -0.179 0.000 2.243 316 K HA 0.120 4.435 4.320 -0.010 0.000 0.201 316 K C 0.725 177.277 176.600 -0.080 0.000 1.051 316 K CA 0.502 56.740 56.287 -0.082 0.000 0.970 316 K CB 0.161 32.618 32.500 -0.070 0.000 0.755 316 K HN 0.109 nan 8.250 nan 0.000 0.465 317 L N 0.961 122.073 121.223 -0.185 0.000 2.325 317 L HA 0.416 4.750 4.340 -0.010 0.000 0.279 317 L C 0.022 176.898 176.870 0.009 0.000 1.054 317 L CA -0.666 54.152 54.840 -0.038 0.000 0.804 317 L CB 1.326 43.265 42.059 -0.201 0.000 1.200 317 L HN -0.118 nan 8.230 nan 0.000 0.436 318 R N 2.608 123.170 120.500 0.103 0.000 2.512 318 R HA 0.446 4.780 4.340 -0.010 0.000 0.291 318 R C -1.569 174.536 176.300 -0.324 0.000 1.097 318 R CA -0.504 55.561 56.100 -0.058 0.000 0.940 318 R CB 1.059 31.380 30.300 0.034 0.000 1.198 318 R HN 0.704 nan 8.270 nan 0.000 0.429 319 H N 2.447 121.263 119.070 -0.424 0.000 3.094 319 H HA 0.031 4.581 4.556 -0.009 0.000 0.346 319 H C -0.125 175.063 175.328 -0.233 0.000 1.238 319 H CA -0.167 55.577 56.048 -0.507 0.000 1.209 319 H CB 1.927 31.139 29.762 -0.916 0.000 1.911 319 H HN 0.854 nan 8.280 nan 0.000 0.540 320 E N 1.821 121.662 120.200 -0.599 0.000 2.333 320 E HA -0.113 4.232 4.350 -0.010 0.000 0.198 320 E C 0.095 176.656 176.600 -0.066 0.000 1.007 320 E CA 0.811 57.039 56.400 -0.287 0.000 0.845 320 E CB 0.232 29.736 29.700 -0.326 0.000 0.766 320 E HN 0.164 nan 8.360 nan 0.000 0.507 321 K N 0.682 121.192 120.400 0.185 0.000 2.440 321 K HA 0.337 4.651 4.320 -0.010 0.000 0.206 321 K C -0.166 176.537 176.600 0.173 0.000 1.025 321 K CA -0.006 56.406 56.287 0.208 0.000 1.135 321 K CB 0.769 33.423 32.500 0.256 0.000 0.856 321 K HN 0.191 nan 8.250 nan 0.000 0.502 322 L N 1.043 122.355 121.223 0.148 0.000 2.365 322 L HA 0.394 4.728 4.340 -0.010 0.000 0.273 322 L C -0.013 176.898 176.870 0.068 0.000 1.000 322 L CA -1.283 53.653 54.840 0.159 0.000 0.819 322 L CB 2.301 44.432 42.059 0.119 0.000 1.284 322 L HN -0.313 nan 8.230 nan 0.000 0.418 323 V N 2.113 122.083 119.914 0.094 0.000 2.617 323 V HA -0.071 4.043 4.120 -0.010 0.000 0.304 323 V C 0.364 176.420 176.094 -0.063 0.000 1.040 323 V CA 0.067 62.371 62.300 0.007 0.000 1.149 323 V CB 0.807 32.644 31.823 0.023 0.000 0.914 323 V HN 0.722 nan 8.190 nan 0.000 0.487 324 Q N 3.921 123.673 119.800 -0.080 0.000 2.279 324 Q HA 0.400 4.734 4.340 -0.010 0.000 0.256 324 Q C -0.789 175.133 176.000 -0.130 0.000 0.937 324 Q CA -0.390 55.379 55.803 -0.057 0.000 0.933 324 Q CB 1.322 30.109 28.738 0.082 0.000 1.189 324 Q HN 0.663 nan 8.270 nan 0.000 0.417 325 L N 5.208 126.380 121.223 -0.083 0.000 2.416 325 L HA 0.146 4.480 4.340 -0.010 0.000 0.272 325 L C -0.564 176.493 176.870 0.311 0.000 1.161 325 L CA 0.619 55.398 54.840 -0.100 0.000 0.845 325 L CB 0.268 42.107 42.059 -0.367 0.000 1.119 325 L HN 0.738 nan 8.230 nan 0.000 0.464 326 Y N 3.847 124.186 120.300 0.066 0.000 2.439 326 Y HA 0.622 5.166 4.550 -0.010 0.000 0.281 326 Y C 0.930 176.871 175.900 0.068 0.000 1.145 326 Y CA 0.150 58.292 58.100 0.070 0.000 1.252 326 Y CB -0.591 37.737 38.460 -0.219 0.000 1.271 326 Y HN 0.702 nan 8.280 nan 0.000 0.516 327 A N -0.706 122.105 122.820 -0.015 0.000 2.564 327 A HA 0.786 5.101 4.320 -0.010 0.000 0.288 327 A C -1.712 175.869 177.584 -0.006 0.000 1.164 327 A CA -0.502 51.528 52.037 -0.012 0.000 0.712 327 A CB 1.588 20.326 19.000 -0.436 0.000 1.303 327 A HN -0.138 nan 8.150 nan 0.000 0.418 328 V N -0.265 119.682 119.914 0.055 0.000 2.851 328 V HA 0.477 4.591 4.120 -0.010 0.000 0.307 328 V C -1.112 175.024 176.094 0.070 0.000 1.129 328 V CA -0.499 61.819 62.300 0.030 0.000 0.932 328 V CB 1.979 33.797 31.823 -0.008 0.000 1.024 328 V HN 0.761 nan 8.190 nan 0.000 0.426 329 V N 2.950 122.926 119.914 0.103 0.000 2.266 329 V HA 0.212 4.326 4.120 -0.010 0.000 0.271 329 V C 1.027 177.209 176.094 0.146 0.000 1.032 329 V CA 0.044 62.425 62.300 0.135 0.000 0.806 329 V CB 1.045 32.985 31.823 0.195 0.000 1.052 329 V HN 0.976 nan 8.190 nan 0.000 0.449 330 S N 2.396 118.156 115.700 0.100 0.000 2.515 330 S HA -0.028 4.436 4.470 -0.010 0.000 0.231 330 S C 0.771 175.426 174.600 0.090 0.000 0.987 330 S CA 0.575 58.826 58.200 0.085 0.000 0.936 330 S CB -0.015 63.219 63.200 0.057 0.000 0.766 330 S HN 0.807 nan 8.310 nan 0.000 0.528 331 E N 2.078 122.337 120.200 0.098 0.000 2.109 331 E HA 0.121 4.465 4.350 -0.010 0.000 0.278 331 E C -0.789 175.868 176.600 0.095 0.000 0.954 331 E CA -0.416 56.033 56.400 0.082 0.000 0.779 331 E CB 0.654 30.395 29.700 0.069 0.000 1.093 331 E HN 0.416 nan 8.360 nan 0.000 0.401 332 E N 4.356 124.595 120.200 0.065 0.000 2.608 332 E HA -0.001 4.343 4.350 -0.010 0.000 0.259 332 E C -2.103 174.529 176.600 0.054 0.000 0.951 332 E CA -1.037 55.385 56.400 0.038 0.000 0.945 332 E CB -0.298 29.404 29.700 0.004 0.000 0.916 332 E HN 0.283 nan 8.360 nan 0.000 0.477 333 P HA 0.032 nan 4.420 nan 0.000 0.267 333 P C -0.605 176.703 177.300 0.013 0.000 1.209 333 P CA 0.259 63.345 63.100 -0.023 0.000 0.763 333 P CB 0.357 32.044 31.700 -0.022 0.000 0.816 334 I N 4.192 124.720 120.570 -0.071 0.000 2.395 334 I HA 0.196 4.361 4.170 -0.010 0.000 0.289 334 I C -0.085 176.036 176.117 0.007 0.000 1.023 334 I CA -0.255 61.103 61.300 0.096 0.000 1.350 334 I CB 0.238 38.380 38.000 0.238 0.000 1.409 334 I HN 0.313 nan 8.210 nan 0.000 0.507 335 Y N 5.880 126.266 120.300 0.143 0.000 2.485 335 Y HA 0.635 5.179 4.550 -0.010 0.000 0.345 335 Y C -0.119 175.814 175.900 0.054 0.000 0.998 335 Y CA -0.902 57.266 58.100 0.114 0.000 1.059 335 Y CB 1.820 40.300 38.460 0.033 0.000 1.234 335 Y HN 0.292 nan 8.280 nan 0.000 0.461 336 I N 3.198 123.874 120.570 0.177 0.000 2.493 336 I HA 0.291 4.455 4.170 -0.010 0.000 0.279 336 I C -1.109 175.013 176.117 0.009 0.000 1.045 336 I CA -0.770 60.534 61.300 0.006 0.000 1.106 336 I CB 1.579 39.507 38.000 -0.120 0.000 1.216 336 I HN 0.303 nan 8.210 nan 0.000 0.459 337 V N 6.725 126.609 119.914 -0.049 0.000 2.481 337 V HA 0.726 4.840 4.120 -0.010 0.000 0.286 337 V C 0.163 176.166 176.094 -0.153 0.000 1.042 337 V CA 0.355 62.602 62.300 -0.087 0.000 0.928 337 V CB 1.848 33.551 31.823 -0.200 0.000 0.986 337 V HN 0.892 nan 8.190 nan 0.000 0.462 338 T N 2.490 116.917 114.554 -0.212 0.000 2.841 338 T HA 0.535 4.880 4.350 -0.010 0.000 0.296 338 T C -0.357 173.910 174.700 -0.723 0.000 1.166 338 T CA -0.544 61.272 62.100 -0.473 0.000 1.007 338 T CB 1.516 70.225 68.868 -0.266 0.000 1.253 338 T HN 0.993 nan 8.240 nan 0.000 0.511 339 E N 0.477 120.015 120.200 -1.102 0.000 2.436 339 E HA 0.076 4.420 4.350 -0.010 0.000 0.262 339 E C -1.143 175.386 176.600 -0.119 0.000 1.063 339 E CA -0.686 55.341 56.400 -0.622 0.000 0.944 339 E CB 0.213 29.747 29.700 -0.278 0.000 0.950 339 E HN 0.632 nan 8.360 nan 0.000 0.444 340 Y N 3.008 123.277 120.300 -0.050 0.000 2.313 340 Y HA 0.245 4.789 4.550 -0.010 0.000 0.332 340 Y C -0.609 175.292 175.900 0.003 0.000 1.071 340 Y CA -1.167 56.932 58.100 -0.002 0.000 1.169 340 Y CB 1.087 39.580 38.460 0.055 0.000 1.192 340 Y HN 0.460 nan 8.280 nan 0.000 0.487 341 M N 6.095 125.296 119.600 -0.666 0.000 2.055 341 M HA 0.141 4.616 4.480 -0.010 0.000 0.347 341 M C 1.165 176.942 176.300 -0.871 0.000 1.123 341 M CA -0.206 54.764 55.300 -0.552 0.000 1.035 341 M CB 0.866 33.281 32.600 -0.309 0.000 1.484 341 M HN 0.877 nan 8.290 nan 0.000 0.428 342 S N 2.350 117.683 115.700 -0.611 0.000 2.440 342 S HA -0.081 4.383 4.470 -0.010 0.000 0.238 342 S C 1.071 175.582 174.600 -0.148 0.000 1.010 342 S CA 0.947 58.944 58.200 -0.338 0.000 0.972 342 S CB -0.005 63.185 63.200 -0.018 0.000 0.774 342 S HN 0.556 nan 8.310 nan 0.000 0.501 343 K N 1.709 122.012 120.400 -0.162 0.000 2.397 343 K HA 0.379 4.693 4.320 -0.010 0.000 0.202 343 K C 1.357 177.941 176.600 -0.027 0.000 1.022 343 K CA 0.458 56.715 56.287 -0.051 0.000 1.141 343 K CB -0.307 32.101 32.500 -0.152 0.000 0.857 343 K HN 0.514 nan 8.250 nan 0.000 0.514 344 G N 1.780 110.523 108.800 -0.094 0.000 2.601 344 G HA2 -0.314 3.640 3.960 -0.010 0.000 0.252 344 G HA3 -0.314 3.640 3.960 -0.010 0.000 0.252 344 G C -0.135 174.734 174.900 -0.051 0.000 1.294 344 G CA -0.022 45.049 45.100 -0.048 0.000 0.912 344 G HN 0.384 nan 8.290 nan 0.000 0.574 345 S N -0.554 115.140 115.700 -0.009 0.000 2.592 345 S HA 0.451 4.916 4.470 -0.010 0.000 0.271 345 S C 1.489 176.108 174.600 0.030 0.000 1.326 345 S CA 0.334 58.528 58.200 -0.010 0.000 1.024 345 S CB 1.643 64.839 63.200 -0.007 0.000 0.921 345 S HN 1.939 nan 8.310 nan 0.000 0.527 346 L N 2.202 123.431 121.223 0.010 0.000 2.131 346 L HA 0.021 4.355 4.340 -0.010 0.000 0.210 346 L C 2.000 178.950 176.870 0.133 0.000 1.092 346 L CA 1.581 56.457 54.840 0.061 0.000 0.759 346 L CB -1.094 40.978 42.059 0.022 0.000 0.903 346 L HN 0.846 nan 8.230 nan 0.000 0.435 347 L N -0.351 120.920 121.223 0.081 0.000 1.994 347 L HA -0.202 4.133 4.340 -0.010 0.000 0.208 347 L C 2.064 178.987 176.870 0.089 0.000 1.071 347 L CA 2.023 56.912 54.840 0.082 0.000 0.745 347 L CB -0.995 41.092 42.059 0.048 0.000 0.892 347 L HN 0.319 nan 8.230 nan 0.000 0.431 348 D N -1.132 119.320 120.400 0.086 0.000 2.178 348 D HA -0.215 4.419 4.640 -0.010 0.000 0.202 348 D C 2.039 178.405 176.300 0.110 0.000 0.974 348 D CA 1.173 55.220 54.000 0.078 0.000 0.841 348 D CB -0.249 40.591 40.800 0.066 0.000 0.953 348 D HN 0.363 nan 8.370 nan 0.000 0.478 349 F N 1.389 121.337 119.950 -0.003 0.000 2.102 349 F HA -0.112 4.409 4.527 -0.010 0.000 0.298 349 F C 2.188 177.989 175.800 0.002 0.000 1.105 349 F CA 1.053 59.053 58.000 0.001 0.000 1.239 349 F CB -0.311 38.690 39.000 0.001 0.000 0.991 349 F HN -0.130 nan 8.300 nan 0.000 0.474 350 L N 0.423 121.712 121.223 0.109 0.000 2.017 350 L HA -0.228 4.106 4.340 -0.010 0.000 0.208 350 L C 2.282 179.120 176.870 -0.054 0.000 1.073 350 L CA 1.847 56.696 54.840 0.014 0.000 0.745 350 L CB -0.778 41.327 42.059 0.078 0.000 0.894 350 L HN 0.140 nan 8.230 nan 0.000 0.432 351 K N 0.148 120.534 120.400 -0.023 0.000 2.444 351 K HA 0.154 4.468 4.320 -0.010 0.000 0.193 351 K C 0.948 177.506 176.600 -0.070 0.000 1.024 351 K CA 0.382 56.646 56.287 -0.039 0.000 1.077 351 K CB -0.027 32.470 32.500 -0.006 0.000 0.833 351 K HN 0.203 nan 8.250 nan 0.000 0.517 352 G N 1.640 110.378 108.800 -0.103 0.000 2.543 352 G HA2 -0.036 3.918 3.960 -0.010 0.000 0.267 352 G HA3 -0.036 3.918 3.960 -0.010 0.000 0.267 352 G C 0.385 175.182 174.900 -0.171 0.000 1.406 352 G CA -0.377 44.654 45.100 -0.116 0.000 1.048 352 G HN 0.217 nan 8.290 nan 0.000 0.548 353 E N -1.068 119.045 120.200 -0.145 0.000 2.097 353 E HA -0.196 4.148 4.350 -0.010 0.000 0.196 353 E C 2.376 178.848 176.600 -0.213 0.000 1.000 353 E CA 1.298 57.614 56.400 -0.140 0.000 0.804 353 E CB -0.108 29.558 29.700 -0.057 0.000 0.740 353 E HN 0.320 nan 8.360 nan 0.000 0.454 354 M N -0.029 119.389 119.600 -0.303 0.000 2.175 354 M HA -0.043 4.431 4.480 -0.010 0.000 0.264 354 M C 2.464 178.537 176.300 -0.378 0.000 1.063 354 M CA 1.345 56.423 55.300 -0.370 0.000 1.119 354 M CB -1.295 30.807 32.600 -0.830 0.000 1.377 354 M HN 0.286 nan 8.290 nan 0.000 0.415 355 G N 0.561 109.117 108.800 -0.405 0.000 2.507 355 G HA2 -0.296 3.658 3.960 -0.010 0.000 0.221 355 G HA3 -0.296 3.658 3.960 -0.010 0.000 0.221 355 G C 1.719 176.486 174.900 -0.221 0.000 1.119 355 G CA 1.399 46.346 45.100 -0.255 0.000 0.751 355 G HN 0.503 nan 8.290 nan 0.000 0.574 356 K N -0.587 119.602 120.400 -0.352 0.000 2.097 356 K HA -0.113 4.201 4.320 -0.010 0.000 0.206 356 K C 1.868 178.219 176.600 -0.414 0.000 1.049 356 K CA 1.181 57.195 56.287 -0.456 0.000 0.933 356 K CB -0.220 31.842 32.500 -0.730 0.000 0.717 356 K HN 0.442 nan 8.250 nan 0.000 0.442 357 Y N 0.709 120.982 120.300 -0.045 0.000 2.482 357 Y HA 0.202 4.746 4.550 -0.010 0.000 0.270 357 Y C 0.394 176.295 175.900 0.001 0.000 1.152 357 Y CA -0.200 57.889 58.100 -0.019 0.000 1.292 357 Y CB 0.016 38.465 38.460 -0.020 0.000 1.070 357 Y HN -0.110 nan 8.280 nan 0.000 0.528 358 L N 2.046 123.323 121.223 0.090 0.000 2.410 358 L HA 0.177 4.511 4.340 -0.010 0.000 0.273 358 L C 0.492 177.413 176.870 0.085 0.000 1.152 358 L CA 0.039 54.935 54.840 0.094 0.000 0.855 358 L CB 0.341 42.448 42.059 0.081 0.000 1.129 358 L HN 0.046 nan 8.230 nan 0.000 0.463 359 R N 1.614 122.172 120.500 0.096 0.000 3.006 359 R HA 0.298 4.633 4.340 -0.010 0.000 0.235 359 R C 0.769 177.132 176.300 0.105 0.000 1.362 359 R CA -1.009 55.158 56.100 0.112 0.000 1.067 359 R CB 0.513 30.893 30.300 0.134 0.000 1.396 359 R HN 0.370 nan 8.270 nan 0.000 0.504 360 L N 2.272 123.582 121.223 0.145 0.000 2.021 360 L HA -0.134 4.200 4.340 -0.010 0.000 0.215 360 L C -0.958 175.987 176.870 0.124 0.000 1.074 360 L CA 2.279 57.203 54.840 0.140 0.000 0.760 360 L CB -1.252 40.924 42.059 0.195 0.000 0.889 360 L HN 0.488 nan 8.230 nan 0.000 0.433 361 P HA -0.181 nan 4.420 nan 0.000 0.216 361 P C 1.342 178.643 177.300 0.001 0.000 1.150 361 P CA 1.382 64.340 63.100 -0.236 0.000 0.837 361 P CB 0.048 31.436 31.700 -0.520 0.000 0.786 362 Q N -1.084 118.730 119.800 0.024 0.000 2.137 362 Q HA 0.008 4.342 4.340 -0.010 0.000 0.198 362 Q C 2.162 178.212 176.000 0.084 0.000 0.960 362 Q CA 1.074 56.914 55.803 0.062 0.000 0.847 362 Q CB -1.074 27.715 28.738 0.084 0.000 0.915 362 Q HN 0.231 nan 8.270 nan 0.000 0.448 363 L N -0.628 120.646 121.223 0.085 0.000 2.056 363 L HA -0.143 4.192 4.340 -0.010 0.000 0.207 363 L C 2.081 178.982 176.870 0.053 0.000 1.078 363 L CA 0.739 55.622 54.840 0.071 0.000 0.749 363 L CB -0.470 41.624 42.059 0.059 0.000 0.901 363 L HN 0.092 nan 8.230 nan 0.000 0.433 364 V N 0.004 119.961 119.914 0.071 0.000 2.427 364 V HA -0.303 3.811 4.120 -0.010 0.000 0.248 364 V C 2.098 178.241 176.094 0.080 0.000 1.051 364 V CA 2.112 64.433 62.300 0.035 0.000 1.048 364 V CB -0.407 31.438 31.823 0.035 0.000 0.666 364 V HN 0.503 nan 8.190 nan 0.000 0.456 365 D N -0.488 119.978 120.400 0.110 0.000 2.144 365 D HA -0.188 4.446 4.640 -0.010 0.000 0.200 365 D C 2.172 178.520 176.300 0.080 0.000 0.978 365 D CA 1.364 55.421 54.000 0.095 0.000 0.833 365 D CB -0.067 40.781 40.800 0.080 0.000 0.961 365 D HN 0.381 nan 8.370 nan 0.000 0.470 366 M N 0.007 119.650 119.600 0.071 0.000 2.175 366 M HA -0.031 4.443 4.480 -0.010 0.000 0.264 366 M C 2.344 178.697 176.300 0.090 0.000 1.063 366 M CA 1.265 56.602 55.300 0.061 0.000 1.119 366 M CB -0.129 32.501 32.600 0.050 0.000 1.377 366 M HN 0.107 nan 8.290 nan 0.000 0.415 367 A N 0.663 123.542 122.820 0.098 0.000 1.877 367 A HA -0.052 4.262 4.320 -0.010 0.000 0.216 367 A C 2.415 180.173 177.584 0.291 0.000 1.186 367 A CA 1.917 54.059 52.037 0.176 0.000 0.620 367 A CB -0.984 18.072 19.000 0.092 0.000 0.822 367 A HN 0.476 nan 8.150 nan 0.000 0.443 368 A N -0.622 122.307 122.820 0.181 0.000 1.908 368 A HA -0.239 4.075 4.320 -0.010 0.000 0.218 368 A C 2.140 179.795 177.584 0.118 0.000 1.181 368 A CA 1.718 53.843 52.037 0.146 0.000 0.627 368 A CB -0.600 18.463 19.000 0.104 0.000 0.818 368 A HN 0.675 nan 8.150 nan 0.000 0.445 369 Q N -0.579 119.284 119.800 0.106 0.000 2.050 369 Q HA -0.120 4.214 4.340 -0.010 0.000 0.202 369 Q C 2.116 178.167 176.000 0.084 0.000 0.980 369 Q CA 1.570 57.424 55.803 0.084 0.000 0.840 369 Q CB -0.354 28.421 28.738 0.061 0.000 0.898 369 Q HN 0.750 nan 8.270 nan 0.000 0.424 370 I N 0.804 121.446 120.570 0.119 0.000 2.286 370 I HA -0.265 3.899 4.170 -0.010 0.000 0.248 370 I C 2.413 178.541 176.117 0.018 0.000 1.115 370 I CA 0.964 62.334 61.300 0.116 0.000 1.392 370 I CB -0.409 37.734 38.000 0.238 0.000 1.065 370 I HN 0.144 nan 8.210 nan 0.000 0.418 371 A N -0.277 122.554 122.820 0.018 0.000 1.969 371 A HA -0.205 4.109 4.320 -0.010 0.000 0.218 371 A C 2.484 179.983 177.584 -0.141 0.000 1.169 371 A CA 1.994 53.893 52.037 -0.230 0.000 0.635 371 A CB -0.607 18.268 19.000 -0.208 0.000 0.810 371 A HN 0.409 nan 8.150 nan 0.000 0.445 372 S N -0.492 115.189 115.700 -0.032 0.000 2.387 372 S HA 0.013 4.477 4.470 -0.010 0.000 0.226 372 S C 2.044 176.583 174.600 -0.101 0.000 1.026 372 S CA 1.633 59.837 58.200 0.005 0.000 0.972 372 S CB -0.628 62.635 63.200 0.106 0.000 0.814 372 S HN 0.634 nan 8.310 nan 0.000 0.477 373 G N 1.523 110.269 108.800 -0.091 0.000 2.418 373 G HA2 -0.138 3.816 3.960 -0.010 0.000 0.217 373 G HA3 -0.138 3.816 3.960 -0.010 0.000 0.217 373 G C 1.457 176.232 174.900 -0.208 0.000 1.158 373 G CA 0.941 45.949 45.100 -0.152 0.000 0.771 373 G HN 0.434 nan 8.290 nan 0.000 0.545 374 M N 1.122 120.505 119.600 -0.361 0.000 2.319 374 M HA 0.162 4.636 4.480 -0.010 0.000 0.265 374 M C 2.887 178.888 176.300 -0.499 0.000 1.068 374 M CA 0.820 55.711 55.300 -0.682 0.000 1.118 374 M CB -0.966 30.643 32.600 -1.652 0.000 1.395 374 M HN 0.323 nan 8.290 nan 0.000 0.435 375 A N -0.951 121.724 122.820 -0.242 0.000 1.969 375 A HA -0.200 4.114 4.320 -0.010 0.000 0.218 375 A C 2.104 179.687 177.584 -0.001 0.000 1.169 375 A CA 1.133 53.171 52.037 0.002 0.000 0.635 375 A CB -0.955 18.076 19.000 0.052 0.000 0.810 375 A HN 0.492 nan 8.150 nan 0.000 0.445 376 Y N 0.725 120.891 120.300 -0.224 0.000 2.145 376 Y HA -0.171 4.373 4.550 -0.009 0.000 0.286 376 Y C 2.254 178.107 175.900 -0.079 0.000 1.145 376 Y CA 1.947 59.921 58.100 -0.210 0.000 1.148 376 Y CB -0.491 37.646 38.460 -0.539 0.000 0.981 376 Y HN 0.043 nan 8.280 nan 0.000 0.507 377 V N 1.022 120.870 119.914 -0.109 0.000 2.469 377 V HA -0.328 3.786 4.120 -0.010 0.000 0.251 377 V C 2.379 178.467 176.094 -0.010 0.000 1.064 377 V CA 2.270 64.529 62.300 -0.068 0.000 1.066 377 V CB -0.769 31.091 31.823 0.062 0.000 0.667 377 V HN 0.534 nan 8.190 nan 0.000 0.461 378 E N 0.994 121.203 120.200 0.015 0.000 2.031 378 E HA -0.264 4.080 4.350 -0.010 0.000 0.193 378 E C 2.407 179.030 176.600 0.039 0.000 0.994 378 E CA 1.645 58.106 56.400 0.101 0.000 0.800 378 E CB -0.127 29.690 29.700 0.195 0.000 0.752 378 E HN 0.732 nan 8.360 nan 0.000 0.447 379 R N -0.312 120.180 120.500 -0.013 0.000 2.235 379 R HA -0.001 4.334 4.340 -0.010 0.000 0.213 379 R C 1.731 177.995 176.300 -0.060 0.000 1.059 379 R CA 0.824 56.911 56.100 -0.022 0.000 0.997 379 R CB -0.111 30.187 30.300 -0.003 0.000 0.884 379 R HN 0.218 nan 8.270 nan 0.000 0.462 380 M N 1.092 120.616 119.600 -0.127 0.000 2.618 380 M HA 0.077 4.551 4.480 -0.010 0.000 0.240 380 M C -0.304 176.055 176.300 0.099 0.000 1.123 380 M CA 0.485 55.750 55.300 -0.059 0.000 1.060 380 M CB -1.022 31.446 32.600 -0.219 0.000 1.535 380 M HN 0.277 nan 8.290 nan 0.000 0.507 381 N N -0.872 117.851 118.700 0.040 0.000 2.780 381 N HA -0.219 4.515 4.740 -0.010 0.000 0.248 381 N C -1.032 174.409 175.510 -0.115 0.000 1.102 381 N CA 0.375 53.408 53.050 -0.027 0.000 0.697 381 N CB -1.477 36.958 38.487 -0.086 0.000 1.028 381 N HN 0.340 nan 8.380 nan 0.000 0.554 382 Y N -0.874 119.421 120.300 -0.008 0.000 2.631 382 Y HA 0.781 5.326 4.550 -0.009 0.000 0.328 382 Y C 0.587 176.531 175.900 0.072 0.000 1.118 382 Y CA -0.854 57.261 58.100 0.024 0.000 1.206 382 Y CB 1.383 39.855 38.460 0.020 0.000 1.337 382 Y HN -0.190 nan 8.280 nan 0.000 0.515 383 V N 0.513 120.589 119.914 0.269 0.000 2.808 383 V HA 0.135 4.249 4.120 -0.010 0.000 0.308 383 V C 0.178 176.403 176.094 0.218 0.000 1.099 383 V CA -0.778 61.662 62.300 0.234 0.000 0.920 383 V CB 1.664 33.606 31.823 0.197 0.000 1.014 383 V HN 0.890 nan 8.190 nan 0.000 0.425 384 H N 3.859 123.000 119.070 0.118 0.000 2.370 384 H HA 0.128 4.678 4.556 -0.010 0.000 0.304 384 H C 1.454 176.790 175.328 0.013 0.000 1.055 384 H CA 1.827 57.879 56.048 0.006 0.000 1.373 384 H CB 0.469 30.178 29.762 -0.088 0.000 1.423 384 H HN 0.733 nan 8.280 nan 0.000 0.533 385 R N -0.802 119.881 120.500 0.304 0.000 3.862 385 R HA -0.196 4.138 4.340 -0.010 0.000 0.470 385 R C -0.198 176.266 176.300 0.273 0.000 0.879 385 R CA 1.503 57.760 56.100 0.262 0.000 1.508 385 R CB -1.649 28.609 30.300 -0.069 0.000 2.170 385 R HN 0.339 nan 8.270 nan 0.000 0.496 386 D N 0.366 121.001 120.400 0.393 0.000 2.740 386 D HA 0.170 4.805 4.640 -0.010 0.000 0.301 386 D C -0.868 175.492 176.300 0.101 0.000 1.408 386 D CA -0.414 53.730 54.000 0.241 0.000 0.808 386 D CB 0.393 41.279 40.800 0.143 0.000 1.128 386 D HN 0.026 nan 8.370 nan 0.000 0.465 387 L N 1.651 122.880 121.223 0.010 0.000 2.477 387 L HA 0.584 4.918 4.340 -0.010 0.000 0.272 387 L C -0.408 176.441 176.870 -0.036 0.000 1.157 387 L CA 0.254 54.971 54.840 -0.205 0.000 0.889 387 L CB -0.016 42.007 42.059 -0.060 0.000 1.158 387 L HN 0.177 nan 8.230 nan 0.000 0.473 388 A N 3.969 126.700 122.820 -0.149 0.000 2.586 388 A HA 0.686 5.000 4.320 -0.010 0.000 0.291 388 A C 0.535 178.050 177.584 -0.115 0.000 1.062 388 A CA -0.164 51.763 52.037 -0.182 0.000 0.666 388 A CB 0.184 18.673 19.000 -0.850 0.000 1.281 388 A HN 1.013 nan 8.150 nan 0.000 0.421 389 A N 0.169 122.992 122.820 0.005 0.000 1.940 389 A HA 0.182 4.496 4.320 -0.010 0.000 0.219 389 A C 2.196 179.753 177.584 -0.044 0.000 1.176 389 A CA 2.889 54.937 52.037 0.019 0.000 0.631 389 A CB -0.963 18.101 19.000 0.106 0.000 0.814 389 A HN 2.217 nan 8.150 nan 0.000 0.446 390 A N -0.526 122.223 122.820 -0.119 0.000 2.121 390 A HA -0.080 4.234 4.320 -0.010 0.000 0.218 390 A C 1.392 178.913 177.584 -0.105 0.000 1.154 390 A CA 1.348 53.316 52.037 -0.115 0.000 0.679 390 A CB -0.314 18.578 19.000 -0.179 0.000 0.795 390 A HN 0.504 nan 8.150 nan 0.000 0.458 391 N N -0.187 118.437 118.700 -0.126 0.000 2.273 391 N HA 0.220 4.955 4.740 -0.010 0.000 0.231 391 N C -0.692 174.762 175.510 -0.093 0.000 1.134 391 N CA 0.110 53.101 53.050 -0.098 0.000 0.856 391 N CB 0.697 39.121 38.487 -0.104 0.000 1.068 391 N HN 0.224 nan 8.380 nan 0.000 0.510 392 I N 1.351 121.875 120.570 -0.076 0.000 2.441 392 I HA 0.387 4.551 4.170 -0.010 0.000 0.295 392 I C 0.144 176.225 176.117 -0.060 0.000 0.994 392 I CA -0.670 60.593 61.300 -0.062 0.000 1.144 392 I CB 1.927 39.899 38.000 -0.047 0.000 1.314 392 I HN -0.210 nan 8.210 nan 0.000 0.445 393 L N 5.629 126.813 121.223 -0.064 0.000 2.331 393 L HA 0.642 4.976 4.340 -0.010 0.000 0.275 393 L C -0.517 176.268 176.870 -0.142 0.000 1.022 393 L CA -0.936 53.847 54.840 -0.095 0.000 0.812 393 L CB 2.146 44.154 42.059 -0.085 0.000 1.257 393 L HN 0.190 nan 8.230 nan 0.000 0.435 394 V N 1.420 121.210 119.914 -0.206 0.000 2.555 394 V HA 0.735 4.849 4.120 -0.010 0.000 0.302 394 V C 0.439 176.369 176.094 -0.272 0.000 1.038 394 V CA -0.349 61.767 62.300 -0.307 0.000 0.887 394 V CB 1.484 32.955 31.823 -0.588 0.000 0.991 394 V HN 0.937 nan 8.190 nan 0.000 0.434 395 G N 2.313 110.977 108.800 -0.226 0.000 3.119 395 G HA2 0.557 4.511 3.960 -0.010 0.000 0.206 395 G HA3 0.557 4.511 3.960 -0.010 0.000 0.206 395 G C -0.581 174.244 174.900 -0.125 0.000 1.313 395 G CA -0.429 44.573 45.100 -0.164 0.000 1.010 395 G HN 0.496 nan 8.290 nan 0.000 0.578 396 E N 0.235 120.399 120.200 -0.060 0.000 2.409 396 E HA 0.071 4.415 4.350 -0.010 0.000 0.257 396 E C 0.416 177.002 176.600 -0.024 0.000 1.150 396 E CA -0.056 56.331 56.400 -0.021 0.000 0.942 396 E CB 0.537 30.242 29.700 0.009 0.000 0.979 396 E HN 0.528 nan 8.360 nan 0.000 0.447 397 N N 0.943 119.645 118.700 0.002 0.000 2.716 397 N HA -0.252 4.483 4.740 -0.010 0.000 0.250 397 N C -0.407 175.098 175.510 -0.007 0.000 1.033 397 N CA 0.519 53.574 53.050 0.009 0.000 0.727 397 N CB -0.871 37.620 38.487 0.007 0.000 0.950 397 N HN 0.489 nan 8.380 nan 0.000 0.541 398 L N -3.003 118.202 121.223 -0.029 0.000 4.179 398 L HA -0.234 4.100 4.340 -0.010 0.000 0.418 398 L C -0.217 176.598 176.870 -0.092 0.000 1.168 398 L CA 0.985 55.782 54.840 -0.071 0.000 0.972 398 L CB -1.922 40.147 42.059 0.016 0.000 2.005 398 L HN 0.255 nan 8.230 nan 0.000 0.935 399 V N -0.769 119.091 119.914 -0.090 0.000 2.655 399 V HA 0.098 4.213 4.120 -0.010 0.000 0.300 399 V C 0.945 176.977 176.094 -0.102 0.000 1.044 399 V CA -0.085 62.173 62.300 -0.070 0.000 1.095 399 V CB 1.081 32.872 31.823 -0.054 0.000 0.952 399 V HN 0.451 nan 8.190 nan 0.000 0.485 400 C N 5.707 124.969 119.300 -0.062 0.000 2.455 400 C HA 0.673 5.127 4.460 -0.010 0.000 0.320 400 C C 0.042 175.020 174.990 -0.021 0.000 1.226 400 C CA -1.124 57.857 59.018 -0.061 0.000 1.569 400 C CB 1.020 28.738 27.740 -0.037 0.000 2.200 400 C HN 0.902 nan 8.230 nan 0.000 0.491 401 K N 1.931 122.317 120.400 -0.023 0.000 2.498 401 K HA 0.565 4.879 4.320 -0.010 0.000 0.254 401 K C -1.321 175.295 176.600 0.026 0.000 0.933 401 K CA -0.622 55.675 56.287 0.018 0.000 0.806 401 K CB 2.159 34.669 32.500 0.017 0.000 1.301 401 K HN 0.383 nan 8.250 nan 0.000 0.432 402 V N 2.238 122.191 119.914 0.065 0.000 2.555 402 V HA 0.413 4.527 4.120 -0.010 0.000 0.286 402 V C 0.199 176.389 176.094 0.160 0.000 1.044 402 V CA 0.105 62.422 62.300 0.029 0.000 1.026 402 V CB 0.818 32.643 31.823 0.003 0.000 0.981 402 V HN 0.965 nan 8.190 nan 0.000 0.480 403 A N 3.129 125.977 122.820 0.047 0.000 2.504 403 A HA 0.714 5.028 4.320 -0.010 0.000 0.285 403 A C -0.305 177.278 177.584 -0.002 0.000 1.261 403 A CA -0.493 51.641 52.037 0.161 0.000 0.741 403 A CB 1.009 20.067 19.000 0.097 0.000 1.327 403 A HN 0.809 nan 8.150 nan 0.000 0.441 404 D N -0.985 119.468 120.400 0.088 0.000 2.990 404 D HA -0.131 4.504 4.640 -0.010 0.000 0.245 404 D C -0.907 175.257 176.300 -0.227 0.000 1.120 404 D CA 0.727 54.729 54.000 0.003 0.000 0.838 404 D CB -0.980 39.826 40.800 0.010 0.000 1.000 404 D HN 0.407 nan 8.370 nan 0.000 0.420 405 F N 0.100 119.935 119.950 -0.191 0.000 2.777 405 F HA 0.270 4.791 4.527 -0.010 0.000 0.291 405 F C 2.188 177.839 175.800 -0.249 0.000 1.187 405 F CA 0.077 57.880 58.000 -0.328 0.000 1.406 405 F CB 0.372 39.219 39.000 -0.254 0.000 0.982 405 F HN 0.243 nan 8.300 nan 0.000 0.509 406 G N 0.220 108.975 108.800 -0.075 0.000 2.418 406 G HA2 -0.170 3.785 3.960 -0.010 0.000 0.217 406 G HA3 -0.170 3.785 3.960 -0.010 0.000 0.217 406 G C 1.308 176.150 174.900 -0.097 0.000 1.158 406 G CA 0.480 45.538 45.100 -0.070 0.000 0.771 406 G HN 0.403 nan 8.290 nan 0.000 0.545 407 L N 0.976 122.119 121.223 -0.133 0.000 2.791 407 L HA 0.444 4.778 4.340 -0.010 0.000 0.239 407 L C 0.974 177.755 176.870 -0.148 0.000 1.203 407 L CA -0.629 54.124 54.840 -0.145 0.000 1.002 407 L CB 0.354 42.318 42.059 -0.158 0.000 1.295 407 L HN 0.178 nan 8.230 nan 0.000 0.504 408 A N 1.119 123.867 122.820 -0.120 0.000 2.362 408 A HA 0.614 4.928 4.320 -0.010 0.000 0.276 408 A C 0.079 177.720 177.584 0.094 0.000 1.153 408 A CA -0.079 51.947 52.037 -0.020 0.000 0.813 408 A CB 0.256 19.299 19.000 0.071 0.000 1.081 408 A HN 0.386 nan 8.150 nan 0.000 0.507 409 R N 0.979 121.554 120.500 0.125 0.000 2.807 409 R HA 0.524 4.858 4.340 -0.010 0.000 0.276 409 R C -1.317 174.981 176.300 -0.002 0.000 0.979 409 R CA -0.981 55.172 56.100 0.089 0.000 0.928 409 R CB 1.863 32.158 30.300 -0.008 0.000 1.191 409 R HN 0.583 nan 8.270 nan 0.000 0.471 410 L N 4.630 125.707 121.223 -0.243 0.000 2.270 410 L HA 0.389 4.723 4.340 -0.010 0.000 0.286 410 L C -0.266 176.401 176.870 -0.338 0.000 1.059 410 L CA -0.073 54.334 54.840 -0.721 0.000 0.839 410 L CB 0.062 41.614 42.059 -0.846 0.000 1.221 410 L HN 0.552 nan 8.230 nan 0.000 0.431 426 I N 2.699 123.349 120.570 0.134 0.000 2.423 426 I HA -0.242 3.922 4.170 -0.010 0.000 0.254 426 I C 1.974 178.141 176.117 0.084 0.000 1.151 426 I CA 1.710 63.041 61.300 0.052 0.000 1.421 426 I CB 0.042 38.014 38.000 -0.047 0.000 1.079 426 I HN 0.352 nan 8.210 nan 0.000 0.431 427 K N -0.784 119.704 120.400 0.147 0.000 2.152 427 K HA -0.193 4.121 4.320 -0.010 0.000 0.206 427 K C 1.730 178.387 176.600 0.095 0.000 1.048 427 K CA 1.698 58.042 56.287 0.095 0.000 0.933 427 K CB -0.237 32.234 32.500 -0.048 0.000 0.721 427 K HN 0.479 nan 8.250 nan 0.000 0.447 428 W N 0.592 122.029 121.300 0.229 0.000 2.993 428 W HA 0.124 4.778 4.660 -0.010 0.000 0.290 428 W C 0.060 176.756 176.519 0.294 0.000 1.203 428 W CA 0.003 57.511 57.345 0.271 0.000 1.582 428 W CB 0.410 29.988 29.460 0.197 0.000 1.033 428 W HN -0.177 nan 8.180 nan 0.000 0.594 429 T N 1.746 116.511 114.554 0.351 0.000 2.817 429 T HA 0.464 4.808 4.350 -0.010 0.000 0.293 429 T C 0.358 174.889 174.700 -0.282 0.000 0.964 429 T CA -0.304 61.871 62.100 0.126 0.000 1.085 429 T CB 1.808 70.734 68.868 0.097 0.000 0.921 429 T HN -0.011 nan 8.240 nan 0.000 0.502 430 A N 6.019 128.530 122.820 -0.515 0.000 2.531 430 A HA 0.287 4.602 4.320 -0.010 0.000 0.236 430 A C -0.496 176.554 177.584 -0.890 0.000 1.062 430 A CA -1.096 50.213 52.037 -1.214 0.000 0.760 430 A CB -0.039 18.585 19.000 -0.627 0.000 0.995 430 A HN 0.594 nan 8.150 nan 0.000 0.501 431 P HA -0.267 nan 4.420 nan 0.000 0.216 431 P C 1.118 178.089 177.300 -0.548 0.000 1.153 431 P CA 1.822 64.538 63.100 -0.638 0.000 0.858 431 P CB 0.029 31.396 31.700 -0.555 0.000 0.789 432 E N 0.856 120.779 120.200 -0.461 0.000 2.153 432 E HA -0.147 4.197 4.350 -0.010 0.000 0.194 432 E C 1.958 178.311 176.600 -0.412 0.000 0.988 432 E CA 1.604 57.806 56.400 -0.331 0.000 0.811 432 E CB -1.107 28.526 29.700 -0.112 0.000 0.746 432 E HN 0.209 nan 8.360 nan 0.000 0.466 433 A N 1.752 124.237 122.820 -0.559 0.000 1.898 433 A HA 0.242 4.556 4.320 -0.010 0.000 0.214 433 A C 2.507 179.684 177.584 -0.679 0.000 1.183 433 A CA 1.722 53.215 52.037 -0.908 0.000 0.622 433 A CB -0.614 17.540 19.000 -1.411 0.000 0.824 433 A HN 0.397 nan 8.150 nan 0.000 0.444 434 A N -0.190 122.343 122.820 -0.478 0.000 1.873 434 A HA 0.010 4.325 4.320 -0.010 0.000 0.215 434 A C 2.182 179.601 177.584 -0.275 0.000 1.186 434 A CA 1.488 53.366 52.037 -0.265 0.000 0.616 434 A CB -0.557 18.302 19.000 -0.235 0.000 0.823 434 A HN 0.445 nan 8.150 nan 0.000 0.442 435 L N -2.389 118.547 121.223 -0.478 0.000 2.049 435 L HA -0.104 4.230 4.340 -0.010 0.000 0.203 435 L C 2.115 178.710 176.870 -0.459 0.000 1.074 435 L CA 1.166 55.637 54.840 -0.615 0.000 0.749 435 L CB -0.396 40.968 42.059 -1.158 0.000 0.907 435 L HN 0.526 nan 8.230 nan 0.000 0.439 436 Y N -0.994 119.247 120.300 -0.099 0.000 2.444 436 Y HA 0.395 4.943 4.550 -0.004 0.000 0.249 436 Y C 1.646 177.527 175.900 -0.032 0.000 1.134 436 Y CA -0.198 57.865 58.100 -0.061 0.000 1.261 436 Y CB -0.111 38.308 38.460 -0.069 0.000 1.143 436 Y HN 0.198 nan 8.280 nan 0.000 0.523 437 G N 1.003 109.821 108.800 0.029 0.000 2.132 437 G HA2 -0.350 3.604 3.960 -0.010 0.000 0.234 437 G HA3 -0.350 3.604 3.960 -0.010 0.000 0.234 437 G C 0.476 175.442 174.900 0.111 0.000 0.989 437 G CA -0.113 45.080 45.100 0.154 0.000 0.676 437 G HN 0.275 nan 8.290 nan 0.000 0.522 438 R N 0.252 120.706 120.500 -0.077 0.000 3.688 438 R HA 0.498 4.832 4.340 -0.010 0.000 0.194 438 R C -0.387 175.808 176.300 -0.175 0.000 1.677 438 R CA -0.270 55.799 56.100 -0.052 0.000 1.351 438 R CB -0.840 29.448 30.300 -0.019 0.000 1.338 438 R HN 0.163 nan 8.270 nan 0.000 0.731 439 F N 1.362 121.333 119.950 0.035 0.000 2.390 439 F HA 0.263 4.785 4.527 -0.009 0.000 0.361 439 F C 1.080 176.912 175.800 0.054 0.000 1.124 439 F CA 0.043 58.071 58.000 0.046 0.000 1.149 439 F CB 1.223 40.251 39.000 0.047 0.000 1.160 439 F HN 0.308 nan 8.300 nan 0.000 0.501 440 T N -0.057 114.612 114.554 0.191 0.000 2.716 440 T HA 0.342 4.686 4.350 -0.010 0.000 0.286 440 T C 0.627 175.440 174.700 0.188 0.000 1.052 440 T CA -0.671 61.521 62.100 0.155 0.000 1.024 440 T CB 0.959 69.882 68.868 0.091 0.000 1.349 440 T HN 0.318 nan 8.240 nan 0.000 0.525 441 I N 0.909 121.581 120.570 0.169 0.000 2.361 441 I HA 0.030 4.195 4.170 -0.010 0.000 0.251 441 I C 1.934 178.165 176.117 0.190 0.000 1.133 441 I CA 1.497 62.934 61.300 0.229 0.000 1.413 441 I CB -0.478 37.645 38.000 0.205 0.000 1.073 441 I HN 0.498 nan 8.210 nan 0.000 0.424 442 K N 0.414 120.878 120.400 0.107 0.000 2.211 442 K HA 0.024 4.338 4.320 -0.010 0.000 0.203 442 K C 2.096 178.785 176.600 0.147 0.000 1.050 442 K CA 1.306 57.635 56.287 0.070 0.000 0.945 442 K CB -0.613 31.915 32.500 0.047 0.000 0.732 442 K HN 0.432 nan 8.250 nan 0.000 0.451 443 S N 1.529 117.324 115.700 0.159 0.000 2.406 443 S HA -0.079 4.385 4.470 -0.010 0.000 0.228 443 S C 1.345 176.134 174.600 0.316 0.000 1.020 443 S CA 0.915 59.214 58.200 0.165 0.000 0.965 443 S CB -0.087 63.153 63.200 0.066 0.000 0.798 443 S HN 0.233 nan 8.310 nan 0.000 0.488 444 D N 1.580 122.194 120.400 0.356 0.000 2.149 444 D HA 0.000 4.635 4.640 -0.010 0.000 0.201 444 D C 2.074 178.705 176.300 0.551 0.000 0.972 444 D CA 0.644 54.931 54.000 0.479 0.000 0.835 444 D CB -0.359 40.772 40.800 0.552 0.000 0.966 444 D HN 0.221 nan 8.370 nan 0.000 0.476 445 V N 1.141 121.214 119.914 0.264 0.000 2.343 445 V HA -0.199 3.915 4.120 -0.010 0.000 0.247 445 V C 2.185 178.437 176.094 0.264 0.000 1.051 445 V CA 1.229 63.507 62.300 -0.037 0.000 1.036 445 V CB -0.446 31.163 31.823 -0.356 0.000 0.654 445 V HN 0.388 nan 8.190 nan 0.000 0.451 446 W N 1.123 122.530 121.300 0.178 0.000 2.358 446 W HA -0.183 4.471 4.660 -0.010 0.000 0.303 446 W C 2.462 179.222 176.519 0.401 0.000 1.208 446 W CA 1.988 59.519 57.345 0.310 0.000 1.274 446 W CB -0.584 29.025 29.460 0.249 0.000 1.138 446 W HN 0.325 nan 8.180 nan 0.000 0.515 447 S N 0.747 116.871 115.700 0.707 0.000 2.382 447 S HA -0.223 4.241 4.470 -0.010 0.000 0.228 447 S C 1.561 176.459 174.600 0.497 0.000 1.027 447 S CA 1.548 60.121 58.200 0.622 0.000 0.991 447 S CB -0.979 62.537 63.200 0.527 0.000 0.823 447 S HN 0.306 nan 8.310 nan 0.000 0.469 448 F N 2.527 122.672 119.950 0.325 0.000 2.171 448 F HA 0.000 4.521 4.527 -0.010 0.000 0.300 448 F C 2.264 178.123 175.800 0.099 0.000 1.090 448 F CA 1.154 59.296 58.000 0.237 0.000 1.293 448 F CB -0.911 38.283 39.000 0.324 0.000 1.013 448 F HN 0.223 nan 8.300 nan 0.000 0.486 449 G N 0.771 109.600 108.800 0.049 0.000 2.422 449 G HA2 -0.216 3.738 3.960 -0.010 0.000 0.218 449 G HA3 -0.216 3.738 3.960 -0.010 0.000 0.218 449 G C 1.647 176.561 174.900 0.024 0.000 1.146 449 G CA 1.007 45.911 45.100 -0.327 0.000 0.769 449 G HN 0.341 nan 8.290 nan 0.000 0.547 450 I N 0.597 121.371 120.570 0.339 0.000 2.315 450 I HA -0.023 4.141 4.170 -0.010 0.000 0.248 450 I C 2.618 178.774 176.117 0.065 0.000 1.117 450 I CA 0.633 62.052 61.300 0.198 0.000 1.404 450 I CB -1.002 37.025 38.000 0.045 0.000 1.071 450 I HN 0.185 nan 8.210 nan 0.000 0.419 451 L N 0.425 121.691 121.223 0.072 0.000 2.131 451 L HA -0.171 4.163 4.340 -0.010 0.000 0.210 451 L C 2.477 179.245 176.870 -0.169 0.000 1.092 451 L CA 1.140 55.983 54.840 0.004 0.000 0.759 451 L CB -0.075 41.950 42.059 -0.057 0.000 0.903 451 L HN 0.129 nan 8.230 nan 0.000 0.435 452 L N -0.612 120.413 121.223 -0.330 0.000 2.083 452 L HA -0.190 4.144 4.340 -0.010 0.000 0.209 452 L C 2.717 179.498 176.870 -0.148 0.000 1.083 452 L CA 1.736 56.387 54.840 -0.316 0.000 0.752 452 L CB -1.025 40.793 42.059 -0.402 0.000 0.899 452 L HN 0.496 nan 8.230 nan 0.000 0.433 453 T N -3.187 111.318 114.554 -0.081 0.000 2.821 453 T HA -0.159 4.185 4.350 -0.010 0.000 0.267 453 T C 1.559 176.241 174.700 -0.030 0.000 1.046 453 T CA 1.059 63.139 62.100 -0.033 0.000 1.139 453 T CB -0.235 68.626 68.868 -0.011 0.000 0.871 453 T HN 0.389 nan 8.240 nan 0.000 0.454 454 E N 1.139 121.335 120.200 -0.008 0.000 2.077 454 E HA -0.026 4.319 4.350 -0.010 0.000 0.193 454 E C 2.283 178.898 176.600 0.025 0.000 0.989 454 E CA 1.102 57.527 56.400 0.042 0.000 0.800 454 E CB -0.385 29.395 29.700 0.134 0.000 0.746 454 E HN 0.473 nan 8.360 nan 0.000 0.452 455 L N 0.924 122.145 121.223 -0.004 0.000 1.994 455 L HA -0.172 4.162 4.340 -0.010 0.000 0.208 455 L C 2.865 179.736 176.870 0.002 0.000 1.071 455 L CA 1.787 56.626 54.840 -0.002 0.000 0.745 455 L CB -0.748 41.286 42.059 -0.041 0.000 0.892 455 L HN 0.288 nan 8.230 nan 0.000 0.431 456 T N -4.938 109.607 114.554 -0.016 0.000 3.072 456 T HA -0.092 4.252 4.350 -0.010 0.000 0.266 456 T C 1.408 176.112 174.700 0.005 0.000 1.127 456 T CA 1.169 63.268 62.100 -0.002 0.000 1.107 456 T CB -0.518 68.343 68.868 -0.011 0.000 0.910 456 T HN 0.461 nan 8.240 nan 0.000 0.513 457 T N -2.272 112.283 114.554 0.001 0.000 3.085 457 T HA 0.396 4.740 4.350 -0.010 0.000 0.264 457 T C 0.354 175.055 174.700 0.002 0.000 1.019 457 T CA -0.592 61.507 62.100 -0.001 0.000 0.910 457 T CB -0.221 68.642 68.868 -0.009 0.000 1.059 457 T HN 0.205 nan 8.240 nan 0.000 0.542 458 K N 0.765 121.170 120.400 0.009 0.000 3.167 458 K HA -0.070 4.244 4.320 -0.010 0.000 0.272 458 K C 1.014 177.625 176.600 0.018 0.000 1.137 458 K CA 0.864 57.155 56.287 0.006 0.000 0.800 458 K CB -2.002 30.486 32.500 -0.020 0.000 1.253 458 K HN 1.091 nan 8.250 nan 0.000 0.497 459 G N -0.821 108.003 108.800 0.039 0.000 2.132 459 G HA2 -0.318 3.636 3.960 -0.010 0.000 0.234 459 G HA3 -0.318 3.636 3.960 -0.010 0.000 0.234 459 G C -0.068 174.872 174.900 0.067 0.000 0.989 459 G CA 0.040 45.180 45.100 0.066 0.000 0.676 459 G HN 0.167 nan 8.290 nan 0.000 0.522 460 R N -0.119 120.403 120.500 0.036 0.000 2.694 460 R HA 0.399 4.733 4.340 -0.010 0.000 0.268 460 R C 0.968 177.289 176.300 0.036 0.000 1.061 460 R CA -0.482 55.634 56.100 0.027 0.000 1.133 460 R CB 0.439 30.738 30.300 -0.000 0.000 1.020 460 R HN 0.187 nan 8.270 nan 0.000 0.475 461 V N 5.183 125.123 119.914 0.043 0.000 2.655 461 V HA 0.061 4.175 4.120 -0.010 0.000 0.300 461 V C -1.690 174.347 176.094 -0.096 0.000 1.044 461 V CA -0.993 61.327 62.300 0.034 0.000 1.095 461 V CB 0.672 32.541 31.823 0.077 0.000 0.952 461 V HN 0.615 nan 8.190 nan 0.000 0.485 462 P HA 0.140 nan 4.420 nan 0.000 0.270 462 P C -0.806 176.363 177.300 -0.219 0.000 1.223 462 P CA -0.015 62.831 63.100 -0.422 0.000 0.785 462 P CB 0.020 31.280 31.700 -0.733 0.000 0.923 463 Y N -1.673 118.544 120.300 -0.138 0.000 2.988 463 Y HA -0.170 4.374 4.550 -0.010 0.000 0.193 463 Y C -1.776 174.088 175.900 -0.060 0.000 1.388 463 Y CA -0.517 57.541 58.100 -0.071 0.000 0.904 463 Y CB -2.801 35.606 38.460 -0.088 0.000 1.297 463 Y HN 0.413 nan 8.280 nan 0.000 0.432 464 P HA 0.112 nan 4.420 nan 0.000 0.261 464 P C 1.086 178.401 177.300 0.024 0.000 1.165 464 P CA 2.135 65.248 63.100 0.021 0.000 0.759 464 P CB 0.546 32.250 31.700 0.006 0.000 0.772 465 G N 2.220 111.029 108.800 0.015 0.000 2.168 465 G HA2 -0.298 3.656 3.960 -0.010 0.000 0.257 465 G HA3 -0.298 3.656 3.960 -0.010 0.000 0.257 465 G C 0.007 174.900 174.900 -0.012 0.000 0.997 465 G CA -0.062 45.039 45.100 0.001 0.000 0.708 465 G HN 0.477 nan 8.290 nan 0.000 0.520 466 M N 0.488 120.087 119.600 -0.002 0.000 2.311 466 M HA 0.518 4.993 4.480 -0.010 0.000 0.325 466 M C 0.760 177.042 176.300 -0.030 0.000 1.061 466 M CA -0.976 54.304 55.300 -0.034 0.000 0.957 466 M CB 2.365 34.935 32.600 -0.050 0.000 1.646 466 M HN 0.324 nan 8.290 nan 0.000 0.434 467 V N 0.954 120.841 119.914 -0.045 0.000 3.003 467 V HA 0.305 4.420 4.120 -0.010 0.000 0.305 467 V C 1.012 177.072 176.094 -0.057 0.000 1.078 467 V CA -0.612 61.667 62.300 -0.035 0.000 1.083 467 V CB 0.509 32.313 31.823 -0.033 0.000 1.039 467 V HN 0.867 nan 8.190 nan 0.000 0.481 468 N N 1.581 120.258 118.700 -0.039 0.000 2.037 468 N HA -0.179 4.555 4.740 -0.010 0.000 0.196 468 N C 1.790 177.248 175.510 -0.088 0.000 1.034 468 N CA 1.846 54.863 53.050 -0.055 0.000 0.861 468 N CB -0.611 37.864 38.487 -0.020 0.000 1.039 468 N HN 0.646 nan 8.380 nan 0.000 0.427 469 R N 1.239 121.696 120.500 -0.071 0.000 2.091 469 R HA -0.105 4.229 4.340 -0.010 0.000 0.238 469 R C 2.017 178.256 176.300 -0.102 0.000 1.136 469 R CA 1.021 57.074 56.100 -0.077 0.000 0.959 469 R CB -0.535 29.730 30.300 -0.057 0.000 0.856 469 R HN 0.536 nan 8.270 nan 0.000 0.437 470 E N -0.003 120.132 120.200 -0.108 0.000 2.106 470 E HA -0.120 4.224 4.350 -0.010 0.000 0.192 470 E C 1.943 178.429 176.600 -0.190 0.000 0.984 470 E CA 1.074 57.394 56.400 -0.133 0.000 0.806 470 E CB 0.166 29.790 29.700 -0.126 0.000 0.750 470 E HN 0.037 nan 8.360 nan 0.000 0.458 471 V N 1.403 121.178 119.914 -0.231 0.000 2.252 471 V HA -0.289 3.825 4.120 -0.010 0.000 0.249 471 V C 2.475 178.379 176.094 -0.317 0.000 1.056 471 V CA 1.752 63.819 62.300 -0.388 0.000 1.022 471 V CB -0.630 30.920 31.823 -0.454 0.000 0.641 471 V HN 0.342 nan 8.190 nan 0.000 0.445 472 L N 0.465 121.551 121.223 -0.228 0.000 1.970 472 L HA -0.209 4.125 4.340 -0.010 0.000 0.212 472 L C 2.236 179.021 176.870 -0.141 0.000 1.071 472 L CA 2.225 56.954 54.840 -0.185 0.000 0.751 472 L CB -1.127 40.839 42.059 -0.154 0.000 0.889 472 L HN 0.353 nan 8.230 nan 0.000 0.432 473 D N -1.042 119.287 120.400 -0.119 0.000 2.123 473 D HA -0.201 4.433 4.640 -0.010 0.000 0.196 473 D C 2.174 178.432 176.300 -0.070 0.000 0.992 473 D CA 1.097 55.046 54.000 -0.086 0.000 0.833 473 D CB -0.055 40.698 40.800 -0.078 0.000 0.954 473 D HN 0.479 nan 8.370 nan 0.000 0.455 474 Q N 0.409 120.151 119.800 -0.097 0.000 2.020 474 Q HA -0.104 4.230 4.340 -0.010 0.000 0.202 474 Q C 2.677 178.713 176.000 0.061 0.000 0.982 474 Q CA 1.222 56.993 55.803 -0.052 0.000 0.838 474 Q CB -0.618 28.015 28.738 -0.176 0.000 0.899 474 Q HN 0.389 nan 8.270 nan 0.000 0.423 475 V N -0.512 119.412 119.914 0.016 0.000 2.392 475 V HA -0.194 3.920 4.120 -0.010 0.000 0.249 475 V C 2.015 178.148 176.094 0.065 0.000 1.059 475 V CA 1.746 64.093 62.300 0.077 0.000 1.051 475 V CB -0.598 31.245 31.823 0.033 0.000 0.658 475 V HN 0.106 nan 8.190 nan 0.000 0.455 476 E N 1.088 121.287 120.200 -0.002 0.000 2.110 476 E HA -0.134 4.210 4.350 -0.010 0.000 0.193 476 E C 2.359 178.977 176.600 0.031 0.000 0.988 476 E CA 1.359 57.757 56.400 -0.004 0.000 0.804 476 E CB -0.334 29.344 29.700 -0.035 0.000 0.745 476 E HN 0.682 nan 8.360 nan 0.000 0.458 477 R N -0.554 119.969 120.500 0.039 0.000 2.323 477 R HA 0.054 4.388 4.340 -0.010 0.000 0.198 477 R C 1.160 177.508 176.300 0.079 0.000 0.988 477 R CA 0.643 56.773 56.100 0.051 0.000 1.041 477 R CB 0.221 30.547 30.300 0.044 0.000 0.926 477 R HN 0.228 nan 8.270 nan 0.000 0.476 478 G N 0.680 109.539 108.800 0.098 0.000 2.176 478 G HA2 -0.323 3.631 3.960 -0.010 0.000 0.232 478 G HA3 -0.323 3.631 3.960 -0.010 0.000 0.232 478 G C -0.147 174.815 174.900 0.105 0.000 0.986 478 G CA -0.131 45.029 45.100 0.100 0.000 0.643 478 G HN 0.454 nan 8.290 nan 0.000 0.522 479 Y N 2.675 122.998 120.300 0.038 0.000 2.425 479 Y HA 0.626 5.170 4.550 -0.010 0.000 0.331 479 Y C 0.475 176.407 175.900 0.054 0.000 1.157 479 Y CA -0.298 57.826 58.100 0.040 0.000 1.372 479 Y CB 0.540 39.009 38.460 0.015 0.000 1.253 479 Y HN 0.185 nan 8.280 nan 0.000 0.536 480 R N 6.107 126.073 120.500 -0.891 0.000 2.744 480 R HA 0.362 4.696 4.340 -0.010 0.000 0.279 480 R C -0.807 175.010 176.300 -0.805 0.000 0.977 480 R CA -1.172 54.562 56.100 -0.609 0.000 0.906 480 R CB 1.799 32.002 30.300 -0.162 0.000 1.197 480 R HN 0.874 nan 8.270 nan 0.000 0.463 481 M N 4.051 123.370 119.600 -0.469 0.000 2.249 481 M HA 0.134 4.608 4.480 -0.010 0.000 0.340 481 M C -1.612 174.714 176.300 0.042 0.000 1.166 481 M CA -0.803 54.366 55.300 -0.220 0.000 1.115 481 M CB 0.419 32.835 32.600 -0.308 0.000 1.606 481 M HN 0.204 nan 8.290 nan 0.000 0.448 482 P HA 0.072 nan 4.420 nan 0.000 0.277 482 P C -0.744 176.344 177.300 -0.352 0.000 1.271 482 P CA -0.674 62.343 63.100 -0.139 0.000 0.795 482 P CB 0.583 32.226 31.700 -0.095 0.000 1.101 483 C N 1.970 120.792 119.300 -0.798 0.000 2.638 483 C HA 0.208 4.662 4.460 -0.010 0.000 0.410 483 C C -1.952 172.914 174.990 -0.208 0.000 1.404 483 C CA -0.984 57.651 59.018 -0.639 0.000 1.651 483 C CB -1.673 25.759 27.740 -0.514 0.000 2.495 483 C HN 0.391 nan 8.230 nan 0.000 0.606 484 P HA 0.220 nan 4.420 nan 0.000 0.269 484 P C -2.489 174.795 177.300 -0.028 0.000 1.209 484 P CA -0.582 62.495 63.100 -0.038 0.000 0.776 484 P CB -0.063 31.631 31.700 -0.009 0.000 0.876 485 P HA -0.044 nan 4.420 nan 0.000 0.265 485 P C 0.236 177.547 177.300 0.018 0.000 1.193 485 P CA 0.702 63.800 63.100 -0.004 0.000 0.765 485 P CB 0.093 31.791 31.700 -0.003 0.000 0.823 486 E N -1.672 118.544 120.200 0.028 0.000 4.005 486 E HA -0.275 4.069 4.350 -0.010 0.000 0.349 486 E C 0.145 176.799 176.600 0.091 0.000 0.635 486 E CA 0.595 57.030 56.400 0.058 0.000 1.238 486 E CB -1.483 28.255 29.700 0.062 0.000 1.698 486 E HN 0.547 nan 8.360 nan 0.000 0.418 487 C N 1.925 121.265 119.300 0.066 0.000 2.585 487 C HA 0.337 4.791 4.460 -0.010 0.000 0.406 487 C C -2.054 172.996 174.990 0.100 0.000 1.312 487 C CA -1.525 57.542 59.018 0.083 0.000 1.924 487 C CB -0.134 27.632 27.740 0.044 0.000 2.578 487 C HN 0.019 nan 8.230 nan 0.000 0.580 488 P HA 0.091 nan 4.420 nan 0.000 0.266 488 P C 0.483 177.870 177.300 0.147 0.000 1.195 488 P CA 0.495 63.697 63.100 0.171 0.000 0.768 488 P CB 0.545 32.404 31.700 0.264 0.000 0.838 489 E N 2.502 122.773 120.200 0.119 0.000 2.110 489 E HA -0.196 4.148 4.350 -0.010 0.000 0.193 489 E C 1.702 178.393 176.600 0.151 0.000 0.988 489 E CA 2.166 58.639 56.400 0.122 0.000 0.804 489 E CB -0.650 29.101 29.700 0.085 0.000 0.745 489 E HN 0.441 nan 8.360 nan 0.000 0.458 490 S N -0.106 115.692 115.700 0.164 0.000 2.383 490 S HA -0.198 4.266 4.470 -0.010 0.000 0.229 490 S C 1.971 176.733 174.600 0.270 0.000 1.030 490 S CA 1.264 59.593 58.200 0.215 0.000 1.002 490 S CB -0.568 62.764 63.200 0.219 0.000 0.829 490 S HN 0.317 nan 8.310 nan 0.000 0.467 491 L N 1.594 122.971 121.223 0.256 0.000 2.156 491 L HA 0.054 4.389 4.340 -0.010 0.000 0.208 491 L C 2.495 179.349 176.870 -0.028 0.000 1.095 491 L CA 1.857 56.758 54.840 0.101 0.000 0.770 491 L CB -0.987 41.048 42.059 -0.039 0.000 0.914 491 L HN 0.549 nan 8.230 nan 0.000 0.439 492 H N -1.111 117.919 119.070 -0.068 0.000 2.462 492 H HA -0.114 4.436 4.556 -0.009 0.000 0.292 492 H C 1.249 176.464 175.328 -0.188 0.000 1.049 492 H CA 1.363 57.328 56.048 -0.139 0.000 1.334 492 H CB 0.318 30.038 29.762 -0.070 0.000 1.404 492 H HN 0.384 nan 8.280 nan 0.000 0.544 493 D N 0.804 121.109 120.400 -0.158 0.000 2.144 493 D HA -0.132 4.502 4.640 -0.010 0.000 0.200 493 D C 2.348 178.446 176.300 -0.335 0.000 0.978 493 D CA 0.410 54.283 54.000 -0.212 0.000 0.833 493 D CB -0.080 40.691 40.800 -0.049 0.000 0.961 493 D HN 0.322 nan 8.370 nan 0.000 0.470 494 L N 0.597 121.614 121.223 -0.343 0.000 2.056 494 L HA -0.110 4.224 4.340 -0.010 0.000 0.207 494 L C 2.374 178.895 176.870 -0.582 0.000 1.078 494 L CA 1.351 55.907 54.840 -0.473 0.000 0.749 494 L CB -0.381 41.352 42.059 -0.543 0.000 0.901 494 L HN -0.045 nan 8.230 nan 0.000 0.433 495 M N -2.037 117.127 119.600 -0.727 0.000 2.108 495 M HA -0.300 4.174 4.480 -0.010 0.000 0.261 495 M C 2.394 177.762 176.300 -1.554 0.000 1.066 495 M CA 1.889 56.439 55.300 -1.251 0.000 1.107 495 M CB -0.941 30.856 32.600 -1.339 0.000 1.356 495 M HN 0.351 nan 8.290 nan 0.000 0.406 496 C N 0.320 119.017 119.300 -1.004 0.000 2.435 496 C HA -0.116 4.338 4.460 -0.010 0.000 0.279 496 C C 2.715 177.462 174.990 -0.405 0.000 1.321 496 C CA 0.758 59.434 59.018 -0.570 0.000 1.752 496 C CB -1.073 26.431 27.740 -0.394 0.000 1.959 496 C HN 0.565 nan 8.230 nan 0.000 0.500 497 Q N -0.796 118.749 119.800 -0.425 0.000 2.119 497 Q HA -0.173 4.162 4.340 -0.010 0.000 0.201 497 Q C 2.284 178.102 176.000 -0.303 0.000 0.972 497 Q CA 1.570 57.191 55.803 -0.304 0.000 0.847 497 Q CB -0.306 28.251 28.738 -0.303 0.000 0.903 497 Q HN 0.698 nan 8.270 nan 0.000 0.433 498 C N -0.343 118.678 119.300 -0.466 0.000 2.432 498 C HA -0.096 4.358 4.460 -0.010 0.000 0.282 498 C C 1.281 176.112 174.990 -0.265 0.000 1.388 498 C CA 0.073 58.854 59.018 -0.395 0.000 1.777 498 C CB -0.785 26.631 27.740 -0.540 0.000 1.882 498 C HN 0.613 nan 8.230 nan 0.000 0.520 499 W N 1.102 122.123 121.300 -0.464 0.000 3.194 499 W HA 0.350 5.004 4.660 -0.011 0.000 0.408 499 W C 0.750 177.164 176.519 -0.175 0.000 1.072 499 W CA -1.028 55.843 57.345 -0.790 0.000 1.953 499 W CB -1.111 27.671 29.460 -1.131 0.000 1.091 499 W HN 0.286 nan 8.180 nan 0.000 0.699 500 R N 1.249 121.834 120.500 0.142 0.000 2.570 500 R HA -0.018 4.317 4.340 -0.010 0.000 0.277 500 R C 1.755 178.223 176.300 0.279 0.000 1.039 500 R CA 0.112 56.302 56.100 0.150 0.000 1.065 500 R CB 0.861 31.191 30.300 0.049 0.000 0.964 500 R HN -0.252 nan 8.270 nan 0.000 0.428 501 K N 1.730 122.263 120.400 0.222 0.000 2.044 501 K HA -0.187 4.128 4.320 -0.010 0.000 0.210 501 K C 0.177 176.855 176.600 0.130 0.000 1.049 501 K CA 1.656 58.060 56.287 0.194 0.000 0.927 501 K CB -0.186 32.386 32.500 0.121 0.000 0.713 501 K HN 0.480 nan 8.250 nan 0.000 0.443 502 D N -0.144 120.311 120.400 0.092 0.000 2.339 502 D HA 0.063 4.697 4.640 -0.010 0.000 0.256 502 D C -1.922 174.416 176.300 0.064 0.000 1.214 502 D CA -2.196 51.838 54.000 0.057 0.000 0.877 502 D CB 1.307 42.126 40.800 0.030 0.000 1.111 502 D HN -0.024 nan 8.370 nan 0.000 0.478 503 P HA -0.139 nan 4.420 nan 0.000 0.216 503 P C 0.798 178.114 177.300 0.026 0.000 1.150 503 P CA 0.961 64.095 63.100 0.058 0.000 0.843 503 P CB 0.353 32.073 31.700 0.034 0.000 0.787 504 E N -0.462 119.744 120.200 0.009 0.000 2.418 504 E HA -0.118 4.226 4.350 -0.010 0.000 0.197 504 E C 1.544 178.125 176.600 -0.032 0.000 1.026 504 E CA 0.732 57.124 56.400 -0.012 0.000 0.862 504 E CB -0.411 29.283 29.700 -0.011 0.000 0.799 504 E HN 0.502 nan 8.360 nan 0.000 0.518 505 E N 0.406 120.592 120.200 -0.024 0.000 2.442 505 E HA 0.023 4.367 4.350 -0.010 0.000 0.195 505 E C 0.249 176.798 176.600 -0.084 0.000 1.030 505 E CA -0.065 56.305 56.400 -0.049 0.000 0.869 505 E CB 0.270 29.954 29.700 -0.027 0.000 0.857 505 E HN 0.060 nan 8.360 nan 0.000 0.505 506 R N 2.295 122.756 120.500 -0.065 0.000 2.491 506 R HA 0.116 4.451 4.340 -0.010 0.000 0.283 506 R C -2.174 174.018 176.300 -0.180 0.000 1.072 506 R CA -1.503 54.533 56.100 -0.107 0.000 1.048 506 R CB 0.134 30.407 30.300 -0.044 0.000 0.983 506 R HN 0.007 nan 8.270 nan 0.000 0.450 507 P HA -0.038 nan 4.420 nan 0.000 0.271 507 P C -0.318 176.832 177.300 -0.250 0.000 1.233 507 P CA -0.225 62.688 63.100 -0.312 0.000 0.789 507 P CB 0.535 32.003 31.700 -0.387 0.000 0.951 508 T N -2.291 112.166 114.554 -0.162 0.000 2.874 508 T HA 0.258 4.602 4.350 -0.010 0.000 0.281 508 T C 1.030 175.648 174.700 -0.137 0.000 0.994 508 T CA -0.303 61.716 62.100 -0.135 0.000 1.015 508 T CB 0.042 68.906 68.868 -0.007 0.000 1.028 508 T HN 0.095 nan 8.240 nan 0.000 0.523 509 F N 0.115 120.041 119.950 -0.040 0.000 2.293 509 F HA 0.092 4.613 4.527 -0.009 0.000 0.300 509 F C 2.591 178.354 175.800 -0.063 0.000 1.086 509 F CA 1.223 59.151 58.000 -0.121 0.000 1.375 509 F CB -0.510 38.405 39.000 -0.142 0.000 1.045 509 F HN 0.846 nan 8.300 nan 0.000 0.516 510 E N -0.640 119.659 120.200 0.164 0.000 2.077 510 E HA -0.299 4.045 4.350 -0.010 0.000 0.193 510 E C 2.214 178.884 176.600 0.117 0.000 0.989 510 E CA 1.349 57.823 56.400 0.123 0.000 0.800 510 E CB -0.423 29.344 29.700 0.111 0.000 0.746 510 E HN 0.514 nan 8.360 nan 0.000 0.452 511 Y N 1.074 121.378 120.300 0.006 0.000 2.163 511 Y HA -0.169 4.376 4.550 -0.008 0.000 0.288 511 Y C 1.990 177.906 175.900 0.027 0.000 1.136 511 Y CA 1.694 59.798 58.100 0.007 0.000 1.147 511 Y CB -0.226 38.207 38.460 -0.044 0.000 0.987 511 Y HN 0.013 nan 8.280 nan 0.000 0.509 512 L N 0.301 121.557 121.223 0.056 0.000 2.079 512 L HA -0.277 4.058 4.340 -0.010 0.000 0.210 512 L C 2.721 179.592 176.870 0.002 0.000 1.081 512 L CA 1.918 56.741 54.840 -0.029 0.000 0.752 512 L CB -0.729 41.252 42.059 -0.130 0.000 0.896 512 L HN 0.350 nan 8.230 nan 0.000 0.433 513 Q N 0.051 119.855 119.800 0.007 0.000 2.050 513 Q HA -0.245 4.089 4.340 -0.010 0.000 0.202 513 Q C 2.309 178.326 176.000 0.028 0.000 0.980 513 Q CA 1.933 57.755 55.803 0.031 0.000 0.840 513 Q CB -0.090 28.673 28.738 0.041 0.000 0.898 513 Q HN 0.526 nan 8.270 nan 0.000 0.424 514 A N 0.185 122.998 122.820 -0.011 0.000 1.898 514 A HA -0.175 4.139 4.320 -0.010 0.000 0.216 514 A C 1.851 179.405 177.584 -0.051 0.000 1.181 514 A CA 1.208 53.224 52.037 -0.034 0.000 0.620 514 A CB -0.963 18.005 19.000 -0.054 0.000 0.819 514 A HN 0.611 nan 8.150 nan 0.000 0.442 515 F N 0.712 120.489 119.950 -0.289 0.000 2.069 515 F HA -0.172 4.350 4.527 -0.009 0.000 0.298 515 F C 1.897 177.649 175.800 -0.080 0.000 1.113 515 F CA 1.984 59.826 58.000 -0.263 0.000 1.214 515 F CB -0.265 38.480 39.000 -0.425 0.000 0.978 515 F HN 0.142 nan 8.300 nan 0.000 0.474 516 L N -0.058 121.288 121.223 0.204 0.000 2.093 516 L HA -0.162 4.172 4.340 -0.010 0.000 0.208 516 L C 2.337 179.235 176.870 0.046 0.000 1.085 516 L CA 1.471 56.376 54.840 0.108 0.000 0.755 516 L CB -0.809 41.341 42.059 0.153 0.000 0.904 516 L HN 0.168 nan 8.230 nan 0.000 0.435 517 E N 0.147 120.373 120.200 0.043 0.000 2.110 517 E HA -0.201 4.143 4.350 -0.010 0.000 0.193 517 E C 0.924 177.542 176.600 0.030 0.000 0.988 517 E CA 1.261 57.689 56.400 0.046 0.000 0.804 517 E CB 0.007 29.729 29.700 0.037 0.000 0.745 517 E HN 0.469 nan 8.360 nan 0.000 0.458 518 D N -0.958 119.422 120.400 -0.033 0.000 2.369 518 D HA -0.018 4.616 4.640 -0.010 0.000 0.211 518 D C 0.967 177.179 176.300 -0.148 0.000 1.077 518 D CA -0.097 53.861 54.000 -0.071 0.000 0.842 518 D CB -0.056 40.682 40.800 -0.103 0.000 0.947 518 D HN 0.124 nan 8.370 nan 0.000 0.509 519 Y N 0.790 120.872 120.300 -0.364 0.000 2.062 519 Y HA -0.345 4.199 4.550 -0.010 0.000 0.276 519 Y C 1.430 177.008 175.900 -0.537 0.000 1.189 519 Y CA 1.757 59.498 58.100 -0.599 0.000 1.130 519 Y CB -0.444 37.597 38.460 -0.697 0.000 0.959 519 Y HN -0.044 nan 8.280 nan 0.000 0.499 520 F N -1.056 118.811 119.950 -0.139 0.000 2.604 520 F HA -0.098 4.424 4.527 -0.009 0.000 0.298 520 F C 2.192 177.892 175.800 -0.167 0.000 1.131 520 F CA 1.509 59.395 58.000 -0.190 0.000 1.457 520 F CB -0.457 38.497 39.000 -0.076 0.000 1.095 520 F HN 0.018 nan 8.300 nan 0.000 0.574 521 T N -2.523 112.002 114.554 -0.049 0.000 3.087 521 T HA -0.007 4.337 4.350 -0.010 0.000 0.237 521 T C 2.065 176.694 174.700 -0.119 0.000 0.990 521 T CA 0.948 63.019 62.100 -0.048 0.000 1.160 521 T CB -0.049 68.807 68.868 -0.021 0.000 0.923 521 T HN 0.001 nan 8.240 nan 0.000 0.442 522 S N 0.911 116.502 115.700 -0.182 0.000 2.458 522 S HA 0.040 4.504 4.470 -0.010 0.000 0.223 522 S C 1.938 176.376 174.600 -0.269 0.000 1.019 522 S CA 0.792 58.875 58.200 -0.195 0.000 0.937 522 S CB -0.016 63.074 63.200 -0.183 0.000 0.788 522 S HN 0.464 nan 8.310 nan 0.000 0.511 523 T N 0.244 114.526 114.554 -0.454 0.000 3.056 523 T HA 0.208 4.552 4.350 -0.010 0.000 0.243 523 T C 0.445 174.816 174.700 -0.548 0.000 0.995 523 T CA 0.202 61.984 62.100 -0.530 0.000 1.091 523 T CB 0.255 68.650 68.868 -0.790 0.000 0.990 523 T HN 0.003 nan 8.240 nan 0.000 0.464 524 E N 1.824 121.569 120.200 -0.758 0.000 3.588 524 E HA 0.217 4.561 4.350 -0.010 0.000 0.213 524 E C -1.949 174.549 176.600 -0.169 0.000 1.168 524 E CA -1.852 54.263 56.400 -0.475 0.000 1.254 524 E CB 1.181 30.479 29.700 -0.670 0.000 1.302 524 E HN 0.293 nan 8.360 nan 0.000 0.429 525 P HA -0.124 nan 4.420 nan 0.000 0.222 525 P C 0.709 178.040 177.300 0.051 0.000 1.147 525 P CA 0.896 63.988 63.100 -0.013 0.000 0.790 525 P CB 0.592 32.269 31.700 -0.039 0.000 0.780 526 Q N -1.281 118.548 119.800 0.047 0.000 2.280 526 Q HA 0.044 4.378 4.340 -0.010 0.000 0.201 526 Q C 0.424 176.478 176.000 0.091 0.000 0.890 526 Q CA -0.703 55.131 55.803 0.052 0.000 0.947 526 Q CB -0.758 27.992 28.738 0.021 0.000 1.081 526 Q HN 0.408 nan 8.270 nan 0.000 0.502 527 Y N 2.453 122.793 120.300 0.066 0.000 2.904 527 Y HA -0.129 4.415 4.550 -0.010 0.000 0.336 527 Y C -0.131 175.823 175.900 0.090 0.000 1.263 527 Y CA 0.832 59.011 58.100 0.133 0.000 1.547 527 Y CB 0.482 39.139 38.460 0.329 0.000 1.272 527 Y HN -0.035 nan 8.280 nan 0.000 0.596 528 Q N 7.120 126.387 119.800 -0.889 0.000 2.289 528 Q HA 0.337 4.671 4.340 -0.010 0.000 0.270 528 Q C -2.522 172.955 176.000 -0.872 0.000 1.038 528 Q CA -2.109 53.278 55.803 -0.694 0.000 0.812 528 Q CB 1.810 30.374 28.738 -0.289 0.000 1.300 528 Q HN 0.603 nan 8.270 nan 0.000 0.427 529 P HA 0.136 nan 4.420 nan 0.000 0.265 529 P C -0.170 177.048 177.300 -0.137 0.000 1.187 529 P CA 0.323 63.273 63.100 -0.248 0.000 0.766 529 P CB 0.664 32.319 31.700 -0.075 0.000 0.820 530 G N 0.982 109.765 108.800 -0.028 0.000 3.175 530 G HA2 0.189 4.143 3.960 -0.010 0.000 0.255 530 G HA3 0.189 4.143 3.960 -0.010 0.000 0.255 530 G C 0.346 175.260 174.900 0.023 0.000 1.352 530 G CA -0.303 44.795 45.100 -0.004 0.000 1.037 530 G HN 0.321 nan 8.290 nan 0.000 0.556 531 E N -0.243 119.970 120.200 0.022 0.000 2.152 531 E HA -0.037 4.307 4.350 -0.010 0.000 0.192 531 E C 1.426 178.046 176.600 0.032 0.000 0.983 531 E CA 0.823 57.238 56.400 0.024 0.000 0.818 531 E CB 0.230 29.938 29.700 0.014 0.000 0.758 531 E HN 0.419 nan 8.360 nan 0.000 0.467 532 N N -0.977 117.747 118.700 0.040 0.000 2.419 532 N HA 0.144 4.878 4.740 -0.010 0.000 0.216 532 N C 0.661 176.212 175.510 0.068 0.000 1.118 532 N CA 0.145 53.218 53.050 0.038 0.000 0.850 532 N CB 1.490 39.990 38.487 0.022 0.000 1.292 532 N HN 0.019 nan 8.380 nan 0.000 0.467 533 L N 0.000 121.285 121.223 0.104 0.000 2.949 533 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 533 L CA 0.000 54.939 54.840 0.165 0.000 0.813 533 L CB 0.000 42.154 42.059 0.158 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502