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 2hwo_1_A DATA FIRST_RESID 255 DATA SEQUENCE LAKDAWEIPR ESLRLEVKLG XGCFGEVWMG TWNGTTRVAI KTLKPXXXXX DATA SEQUENCE XXFLQEAQVM KKLRHEKLVQ LYAVVSXXPI YIVTEYMSKG CLLDFLKGEM DATA SEQUENCE GKYLRLPQLV DMAAQIASGM AYVERMNYVH RDLRAANILV GENLVCKVAD DATA SEQUENCE FGXXXXXXXX XXXXXXXXXX PIKWTAPEAA LYGRFTIKSD VWSFGILLTE DATA SEQUENCE LTTKGRVPYP GMVNREVLDQ VERGYRMPCP PECPESLHDL MCQCWRKDPE DATA SEQUENCE ERPTFEYLQA FLEDYFTSTE PQYQPGENL 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 255 L HA 0.000 nan 4.340 nan 0.000 0.249 255 L C 0.000 176.880 176.870 0.017 0.000 1.165 255 L CA 0.000 54.847 54.840 0.012 0.000 0.813 255 L CB 0.000 nan 42.059 nan 0.000 0.961 256 A N 0.388 123.219 122.820 0.018 0.000 2.429 256 A HA 0.445 4.619 4.320 -0.243 0.000 0.290 256 A C 0.613 178.217 177.584 0.032 0.000 1.439 256 A CA 1.751 53.801 52.037 0.022 0.000 0.731 256 A CB -2.695 16.318 19.000 0.020 0.000 1.138 256 A HN 2.734 nan 8.150 nan 0.000 0.384 257 K N 0.815 121.237 120.400 0.036 0.000 2.336 257 K HA 0.459 4.633 4.320 -0.243 0.000 0.262 257 K C 0.283 176.920 176.600 0.061 0.000 0.992 257 K CA 0.602 56.921 56.287 0.053 0.000 0.927 257 K CB 0.194 32.726 32.500 0.053 0.000 0.956 257 K HN 1.524 nan 8.250 nan 0.000 0.495 258 D N -1.216 119.240 120.400 0.092 0.000 2.549 258 D HA 0.507 5.001 4.640 -0.243 0.000 0.270 258 D C 0.867 177.216 176.300 0.082 0.000 1.181 258 D CA 0.032 54.089 54.000 0.095 0.000 1.070 258 D CB 0.935 41.820 40.800 0.142 0.000 1.154 258 D HN 0.437 nan 8.370 nan 0.000 0.602 259 A N -1.153 121.674 122.820 0.012 0.000 2.235 259 A HA 0.058 4.232 4.320 -0.243 0.000 0.208 259 A C 1.344 178.876 177.584 -0.086 0.000 1.172 259 A CA 0.004 52.002 52.037 -0.066 0.000 0.786 259 A CB -1.111 17.797 19.000 -0.153 0.000 0.804 259 A HN 0.627 nan 8.150 nan 0.000 0.479 260 W N -0.170 121.161 121.300 0.052 0.000 2.737 260 W HA 0.185 4.707 4.660 -0.231 0.000 0.262 260 W C 0.888 177.448 176.519 0.068 0.000 1.282 260 W CA 0.102 57.483 57.345 0.061 0.000 1.386 260 W CB 0.312 29.794 29.460 0.036 0.000 1.099 260 W HN 0.281 nan 8.180 nan 0.000 0.621 261 E N 1.839 122.195 120.200 0.261 0.000 2.376 261 E HA 0.192 4.396 4.350 -0.243 0.000 0.266 261 E C -0.101 176.599 176.600 0.165 0.000 1.009 261 E CA 0.087 56.594 56.400 0.178 0.000 0.902 261 E CB 0.171 29.943 29.700 0.120 0.000 0.972 261 E HN 0.201 nan 8.360 nan 0.000 0.439 262 I N 1.072 121.743 120.570 0.168 0.000 3.170 262 I HA 0.723 4.747 4.170 -0.243 0.000 0.312 262 I C -2.329 173.857 176.117 0.115 0.000 1.085 262 I CA -2.759 58.648 61.300 0.179 0.000 0.999 262 I CB 1.980 40.168 38.000 0.312 0.000 1.233 262 I HN 0.338 nan 8.210 nan 0.000 0.467 263 P HA 0.331 nan 4.420 nan 0.000 0.286 263 P C 0.407 177.738 177.300 0.051 0.000 1.261 263 P CA -0.440 62.692 63.100 0.054 0.000 0.821 263 P CB 1.424 33.149 31.700 0.041 0.000 1.013 264 R N 1.711 122.202 120.500 -0.016 0.000 2.127 264 R HA -0.165 4.029 4.340 -0.243 0.000 0.238 264 R C 2.203 178.506 176.300 0.005 0.000 1.134 264 R CA 2.630 58.694 56.100 -0.060 0.000 0.975 264 R CB -2.198 28.000 30.300 -0.170 0.000 0.865 264 R HN 0.715 nan 8.270 nan 0.000 0.447 265 E N 0.912 121.120 120.200 0.014 0.000 2.268 265 E HA -0.127 4.077 4.350 -0.243 0.000 0.195 265 E C 2.148 178.785 176.600 0.062 0.000 0.995 265 E CA 1.473 57.889 56.400 0.026 0.000 0.836 265 E CB -0.730 28.976 29.700 0.011 0.000 0.763 265 E HN 0.914 nan 8.360 nan 0.000 0.491 266 S N -1.244 114.521 115.700 0.108 0.000 2.453 266 S HA 0.334 4.657 4.470 -0.243 0.000 0.231 266 S C 1.156 175.906 174.600 0.251 0.000 1.005 266 S CA 0.672 58.971 58.200 0.164 0.000 0.949 266 S CB -0.702 62.637 63.200 0.232 0.000 0.774 266 S HN 1.130 nan 8.310 nan 0.000 0.510 267 L N 1.157 122.513 121.223 0.222 0.000 2.282 267 L HA 0.936 5.130 4.340 -0.243 0.000 0.288 267 L C 0.337 177.274 176.870 0.112 0.000 1.033 267 L CA -0.795 54.175 54.840 0.217 0.000 0.807 267 L CB -0.484 41.685 42.059 0.183 0.000 1.209 267 L HN 0.548 nan 8.230 nan 0.000 0.423 268 R N 3.819 124.378 120.500 0.098 0.000 2.215 268 R HA 0.725 4.919 4.340 -0.243 0.000 0.337 268 R C -0.709 175.590 176.300 -0.000 0.000 1.010 268 R CA -0.541 55.581 56.100 0.037 0.000 0.871 268 R CB 0.501 30.829 30.300 0.047 0.000 1.134 268 R HN 0.841 nan 8.270 nan 0.000 0.477 269 L N 2.168 123.336 121.223 -0.091 0.000 2.349 269 L HA 0.325 4.519 4.340 -0.243 0.000 0.275 269 L C 0.986 177.857 176.870 0.002 0.000 1.115 269 L CA 0.402 55.139 54.840 -0.172 0.000 0.820 269 L CB 1.461 43.117 42.059 -0.671 0.000 1.135 269 L HN 0.893 nan 8.230 nan 0.000 0.445 270 E N 1.420 121.739 120.200 0.198 0.000 3.076 270 E HA 0.294 4.498 4.350 -0.243 0.000 0.279 270 E C -0.615 176.229 176.600 0.407 0.000 0.945 270 E CA -0.497 56.044 56.400 0.234 0.000 1.046 270 E CB 0.246 30.016 29.700 0.117 0.000 2.828 270 E HN 0.254 nan 8.360 nan 0.000 0.582 271 V N 2.052 122.117 119.914 0.251 0.000 2.775 271 V HA 0.325 4.299 4.120 -0.243 0.000 0.299 271 V C 0.372 176.413 176.094 -0.087 0.000 1.062 271 V CA -0.078 62.281 62.300 0.098 0.000 1.063 271 V CB 0.613 32.455 31.823 0.032 0.000 0.994 271 V HN 0.419 nan 8.190 nan 0.000 0.483 272 K N 3.211 123.319 120.400 -0.486 0.000 2.174 272 K HA 0.697 4.871 4.320 -0.243 0.000 0.275 272 K C 0.052 176.398 176.600 -0.424 0.000 1.015 272 K CA -0.301 55.438 56.287 -0.913 0.000 0.933 272 K CB 0.701 32.575 32.500 -1.044 0.000 1.025 272 K HN 0.713 nan 8.250 nan 0.000 0.463 273 L N 0.129 121.128 121.223 -0.373 0.000 2.803 273 L HA 0.414 4.608 4.340 -0.243 0.000 0.246 273 L C 1.001 177.781 176.870 -0.150 0.000 1.100 273 L CA 0.414 55.152 54.840 -0.169 0.000 0.919 273 L CB 1.323 43.347 42.059 -0.059 0.000 1.285 273 L HN 0.992 nan 8.230 nan 0.000 0.522 277 C N 0.751 120.040 119.300 -0.018 0.000 2.462 277 C HA 0.411 4.725 4.460 -0.243 0.000 0.278 277 C C 2.565 177.555 174.990 -0.001 0.000 1.253 277 C CA 2.674 61.687 59.018 -0.009 0.000 1.713 277 C CB -1.007 26.725 27.740 -0.013 0.000 2.049 277 C HN 1.339 nan 8.230 nan 0.000 0.477 278 F N 0.288 120.236 119.950 -0.002 0.000 2.695 278 F HA 0.545 4.926 4.527 -0.243 0.000 0.303 278 F C 1.136 176.945 175.800 0.016 0.000 1.091 278 F CA 1.182 59.185 58.000 0.005 0.000 1.300 278 F CB -0.681 38.318 39.000 -0.003 0.000 1.071 278 F HN 1.002 nan 8.300 nan 0.000 0.578 279 G N -1.074 107.737 108.800 0.018 0.000 2.435 279 G HA2 0.475 4.289 3.960 -0.243 0.000 0.228 279 G HA3 0.475 4.289 3.960 -0.243 0.000 0.228 279 G C -1.521 173.402 174.900 0.039 0.000 1.198 279 G CA -0.124 44.998 45.100 0.038 0.000 0.948 279 G HN 0.273 nan 8.290 nan 0.000 0.487 280 E N -1.788 118.449 120.200 0.062 0.000 2.446 280 E HA 0.650 4.854 4.350 -0.243 0.000 0.276 280 E C -1.666 174.969 176.600 0.058 0.000 0.969 280 E CA -0.879 55.556 56.400 0.057 0.000 0.800 280 E CB 3.165 32.988 29.700 0.205 0.000 1.341 280 E HN 0.318 nan 8.360 nan 0.000 0.460 281 V N 1.469 121.358 119.914 -0.043 0.000 2.524 281 V HA 0.370 4.344 4.120 -0.243 0.000 0.297 281 V C -1.639 174.417 176.094 -0.064 0.000 1.035 281 V CA -0.688 61.615 62.300 0.005 0.000 0.867 281 V CB 0.901 32.701 31.823 -0.039 0.000 1.004 281 V HN 0.570 nan 8.190 nan 0.000 0.426 282 W N 3.797 125.064 121.300 -0.054 0.000 2.761 282 W HA 0.717 5.229 4.660 -0.247 0.000 0.340 282 W C 0.160 176.686 176.519 0.012 0.000 1.072 282 W CA -0.759 56.569 57.345 -0.029 0.000 1.215 282 W CB 1.874 31.294 29.460 -0.066 0.000 1.420 282 W HN 0.401 nan 8.180 nan 0.000 0.519 283 M N 2.130 121.878 119.600 0.246 0.000 2.241 283 M HA 0.648 4.982 4.480 -0.243 0.000 0.335 283 M C 0.374 176.735 176.300 0.102 0.000 1.122 283 M CA 0.644 55.998 55.300 0.090 0.000 1.164 283 M CB 0.516 33.058 32.600 -0.096 0.000 1.459 283 M HN 0.627 nan 8.290 nan 0.000 0.461 284 G N 1.171 109.974 108.800 0.004 0.000 2.649 284 G HA2 0.600 4.414 3.960 -0.243 0.000 0.290 284 G HA3 0.600 4.414 3.960 -0.243 0.000 0.290 284 G C -1.840 173.084 174.900 0.040 0.000 1.426 284 G CA -0.545 44.578 45.100 0.040 0.000 0.794 284 G HN 0.581 nan 8.290 nan 0.000 0.483 285 T N 0.412 115.016 114.554 0.084 0.000 2.841 285 T HA 0.406 4.610 4.350 -0.243 0.000 0.285 285 T C -1.664 173.171 174.700 0.225 0.000 0.991 285 T CA -0.220 61.956 62.100 0.127 0.000 0.966 285 T CB 1.607 70.520 68.868 0.074 0.000 0.962 285 T HN 0.482 nan 8.240 nan 0.000 0.438 286 W N 3.208 124.534 121.300 0.044 0.000 2.316 286 W HA 0.464 4.982 4.660 -0.236 0.000 0.308 286 W C 0.706 177.239 176.519 0.023 0.000 1.106 286 W CA -0.595 56.780 57.345 0.050 0.000 1.262 286 W CB -0.965 28.545 29.460 0.082 0.000 1.233 286 W HN 1.066 nan 8.180 nan 0.000 0.447 287 N N 3.564 122.302 118.700 0.064 0.000 2.700 287 N HA -0.061 4.532 4.740 -0.243 0.000 0.265 287 N C 1.409 176.874 175.510 -0.075 0.000 0.975 287 N CA 2.026 55.020 53.050 -0.094 0.000 0.800 287 N CB -1.695 36.610 38.487 -0.304 0.000 0.908 287 N HN 2.083 nan 8.380 nan 0.000 0.551 288 G N -2.857 105.942 108.800 -0.002 0.000 2.322 288 G HA2 -0.047 3.767 3.960 -0.243 0.000 0.264 288 G HA3 -0.047 3.767 3.960 -0.243 0.000 0.264 288 G C 1.437 176.334 174.900 -0.005 0.000 0.992 288 G CA 2.513 47.610 45.100 -0.004 0.000 0.624 288 G HN 2.236 nan 8.290 nan 0.000 0.543 289 T N -1.800 112.743 114.554 -0.019 0.000 3.018 289 T HA 0.522 4.726 4.350 -0.243 0.000 0.246 289 T C 0.976 175.696 174.700 0.032 0.000 1.026 289 T CA 1.885 63.976 62.100 -0.016 0.000 1.081 289 T CB 0.450 69.278 68.868 -0.067 0.000 0.970 289 T HN 0.578 nan 8.240 nan 0.000 0.475 290 T N 1.906 116.515 114.554 0.092 0.000 2.809 290 T HA 0.492 4.696 4.350 -0.243 0.000 0.284 290 T C -0.389 174.447 174.700 0.227 0.000 0.992 290 T CA -0.641 61.565 62.100 0.177 0.000 0.957 290 T CB 2.173 71.196 68.868 0.259 0.000 0.942 290 T HN 0.397 nan 8.240 nan 0.000 0.439 291 R N 2.937 123.537 120.500 0.167 0.000 2.449 291 R HA 0.431 4.625 4.340 -0.243 0.000 0.296 291 R C -0.249 176.175 176.300 0.207 0.000 1.047 291 R CA -0.160 56.007 56.100 0.110 0.000 1.018 291 R CB 0.039 30.347 30.300 0.013 0.000 0.962 291 R HN 0.568 nan 8.270 nan 0.000 0.428 292 V N 0.747 120.750 119.914 0.149 0.000 3.078 292 V HA 0.872 4.846 4.120 -0.243 0.000 0.311 292 V C -0.638 175.537 176.094 0.136 0.000 1.138 292 V CA -1.079 61.324 62.300 0.171 0.000 1.007 292 V CB 1.780 33.688 31.823 0.142 0.000 1.045 292 V HN 0.881 nan 8.190 nan 0.000 0.432 293 A N 2.684 125.590 122.820 0.143 0.000 2.295 293 A HA 0.952 5.126 4.320 -0.243 0.000 0.318 293 A C -0.585 177.010 177.584 0.019 0.000 1.134 293 A CA -0.712 51.416 52.037 0.153 0.000 0.827 293 A CB 0.670 19.747 19.000 0.129 0.000 1.136 293 A HN 0.999 nan 8.150 nan 0.000 0.493 294 I N 1.496 122.085 120.570 0.032 0.000 2.500 294 I HA 0.306 4.330 4.170 -0.243 0.000 0.286 294 I C -0.159 175.923 176.117 -0.058 0.000 1.063 294 I CA -0.443 60.813 61.300 -0.073 0.000 1.062 294 I CB 1.951 39.848 38.000 -0.172 0.000 1.223 294 I HN 0.452 nan 8.210 nan 0.000 0.435 295 K N 5.501 125.840 120.400 -0.101 0.000 2.281 295 K HA 0.406 4.580 4.320 -0.243 0.000 0.272 295 K C -0.240 176.286 176.600 -0.124 0.000 1.048 295 K CA -0.208 56.038 56.287 -0.070 0.000 0.898 295 K CB 1.375 33.841 32.500 -0.056 0.000 1.128 295 K HN 0.796 nan 8.250 nan 0.000 0.460 296 T N -0.643 113.842 114.554 -0.115 0.000 2.918 296 T HA 0.711 4.915 4.350 -0.243 0.000 0.283 296 T C 0.143 174.864 174.700 0.035 0.000 1.001 296 T CA -0.896 61.146 62.100 -0.097 0.000 1.041 296 T CB 1.155 69.966 68.868 -0.095 0.000 1.028 296 T HN 0.295 nan 8.240 nan 0.000 0.511 297 L N -0.373 120.909 121.223 0.098 0.000 2.370 297 L HA 1.065 5.259 4.340 -0.243 0.000 0.266 297 L C 0.327 177.245 176.870 0.082 0.000 1.002 297 L CA -1.295 53.588 54.840 0.073 0.000 0.818 297 L CB 0.096 42.190 42.059 0.057 0.000 1.325 297 L HN 1.348 nan 8.230 nan 0.000 0.418 298 K N 2.319 122.752 120.400 0.056 0.000 2.312 298 K HA 0.683 4.857 4.320 -0.243 0.000 0.287 298 K C -1.457 175.167 176.600 0.041 0.000 1.062 298 K CA -0.903 55.415 56.287 0.051 0.000 0.934 298 K CB -0.735 31.788 32.500 0.038 0.000 1.027 298 K HN 0.970 nan 8.250 nan 0.000 0.478 308 L N -0.534 120.689 121.223 -0.001 0.000 4.078 308 L HA 0.877 5.071 4.340 -0.243 0.000 0.259 308 L C -0.609 176.261 176.870 -0.000 0.000 1.029 308 L CA -0.041 54.794 54.840 -0.007 0.000 1.313 308 L CB -0.149 41.904 42.059 -0.010 0.000 2.018 308 L HN 2.250 nan 8.230 nan 0.000 0.667 309 Q N 0.989 120.789 119.800 0.001 0.000 2.352 309 Q HA 0.720 4.914 4.340 -0.243 0.000 0.260 309 Q C 0.740 176.739 176.000 -0.002 0.000 0.976 309 Q CA 1.000 56.799 55.803 -0.007 0.000 0.881 309 Q CB 0.181 28.920 28.738 0.001 0.000 1.235 309 Q HN 2.610 nan 8.270 nan 0.000 0.419 310 E N -0.205 119.991 120.200 -0.007 0.000 3.311 310 E HA 0.331 4.535 4.350 -0.243 0.000 0.264 310 E C 0.997 177.575 176.600 -0.036 0.000 0.875 310 E CA 1.212 57.601 56.400 -0.017 0.000 0.969 310 E CB -0.903 28.786 29.700 -0.018 0.000 0.910 310 E HN 2.392 nan 8.360 nan 0.000 0.548 311 A N 0.348 123.132 122.820 -0.060 0.000 3.042 311 A HA 0.165 4.339 4.320 -0.243 0.000 0.205 311 A C 1.962 179.465 177.584 -0.134 0.000 2.174 311 A CA 1.261 53.233 52.037 -0.108 0.000 1.926 311 A CB -1.570 17.375 19.000 -0.091 0.000 0.286 311 A HN 1.973 nan 8.150 nan 0.000 0.551 312 Q N 0.233 119.993 119.800 -0.066 0.000 2.443 312 Q HA 0.106 4.300 4.340 -0.243 0.000 0.213 312 Q C 2.542 178.502 176.000 -0.066 0.000 0.982 312 Q CA 3.262 59.045 55.803 -0.033 0.000 0.894 312 Q CB -1.433 27.323 28.738 0.030 0.000 0.947 312 Q HN 2.204 nan 8.270 nan 0.000 0.480 313 V N -3.187 116.654 119.914 -0.121 0.000 2.446 313 V HA -0.121 3.853 4.120 -0.243 0.000 0.244 313 V C 2.395 178.205 176.094 -0.473 0.000 1.039 313 V CA 1.675 63.814 62.300 -0.269 0.000 1.045 313 V CB -0.589 31.122 31.823 -0.186 0.000 0.681 313 V HN 0.594 nan 8.190 nan 0.000 0.459 314 M N 0.375 119.730 119.600 -0.409 0.000 2.159 314 M HA -0.077 4.257 4.480 -0.243 0.000 0.263 314 M C 2.320 178.353 176.300 -0.444 0.000 1.063 314 M CA 2.091 57.127 55.300 -0.440 0.000 1.110 314 M CB -0.658 31.724 32.600 -0.363 0.000 1.374 314 M HN 0.248 nan 8.290 nan 0.000 0.411 315 K N 0.797 120.939 120.400 -0.430 0.000 2.057 315 K HA -0.064 4.110 4.320 -0.243 0.000 0.206 315 K C 1.851 178.426 176.600 -0.042 0.000 1.050 315 K CA 1.109 57.162 56.287 -0.391 0.000 0.935 315 K CB -0.012 32.311 32.500 -0.294 0.000 0.715 315 K HN 0.326 nan 8.250 nan 0.000 0.439 316 K N 0.344 120.689 120.400 -0.092 0.000 2.361 316 K HA 0.101 4.275 4.320 -0.243 0.000 0.196 316 K C 0.238 176.802 176.600 -0.061 0.000 1.039 316 K CA 0.225 56.498 56.287 -0.023 0.000 1.001 316 K CB 0.216 32.706 32.500 -0.015 0.000 0.795 316 K HN 0.056 nan 8.250 nan 0.000 0.495 317 L N 1.613 122.730 121.223 -0.176 0.000 2.292 317 L HA 0.393 4.586 4.340 -0.243 0.000 0.284 317 L C 0.175 177.054 176.870 0.015 0.000 1.065 317 L CA -0.450 54.358 54.840 -0.053 0.000 0.806 317 L CB 1.216 43.119 42.059 -0.261 0.000 1.175 317 L HN 0.057 nan 8.230 nan 0.000 0.431 318 R N 2.911 123.447 120.500 0.060 0.000 2.569 318 R HA 0.537 4.731 4.340 -0.243 0.000 0.293 318 R C -1.577 174.477 176.300 -0.410 0.000 1.186 318 R CA -0.703 55.349 56.100 -0.081 0.000 0.956 318 R CB 0.988 31.311 30.300 0.040 0.000 1.196 318 R HN 0.819 nan 8.270 nan 0.000 0.444 319 H N 0.593 119.350 119.070 -0.522 0.000 3.008 319 H HA 0.561 4.971 4.556 -0.242 0.000 0.354 319 H C 0.785 175.964 175.328 -0.248 0.000 1.252 319 H CA 0.505 56.208 56.048 -0.576 0.000 1.117 319 H CB 2.334 31.570 29.762 -0.878 0.000 1.857 319 H HN 0.622 nan 8.280 nan 0.000 0.547 320 E N 1.547 121.360 120.200 -0.645 0.000 2.208 320 E HA -0.067 4.137 4.350 -0.243 0.000 0.193 320 E C 0.908 177.463 176.600 -0.074 0.000 0.988 320 E CA 0.906 57.123 56.400 -0.306 0.000 0.828 320 E CB -0.039 29.456 29.700 -0.342 0.000 0.763 320 E HN 0.334 nan 8.360 nan 0.000 0.478 321 K N -0.633 119.856 120.400 0.150 0.000 2.437 321 K HA 0.328 4.502 4.320 -0.243 0.000 0.205 321 K C -0.758 175.917 176.600 0.125 0.000 1.026 321 K CA -0.261 56.126 56.287 0.167 0.000 1.153 321 K CB 0.229 32.858 32.500 0.214 0.000 0.863 321 K HN 0.210 nan 8.250 nan 0.000 0.502 322 L N 0.560 121.847 121.223 0.107 0.000 2.365 322 L HA 0.284 4.478 4.340 -0.243 0.000 0.273 322 L C -0.332 176.558 176.870 0.034 0.000 1.000 322 L CA -1.242 53.656 54.840 0.096 0.000 0.819 322 L CB 1.876 44.008 42.059 0.122 0.000 1.284 322 L HN -0.084 nan 8.230 nan 0.000 0.418 323 V N 1.851 121.778 119.914 0.022 0.000 2.585 323 V HA 0.288 4.262 4.120 -0.243 0.000 0.296 323 V C 0.026 176.075 176.094 -0.074 0.000 1.035 323 V CA -0.421 61.850 62.300 -0.047 0.000 1.084 323 V CB 1.026 32.802 31.823 -0.078 0.000 0.953 323 V HN 0.899 nan 8.190 nan 0.000 0.483 324 Q N 4.519 124.254 119.800 -0.108 0.000 2.294 324 Q HA 0.440 4.634 4.340 -0.243 0.000 0.257 324 Q C -0.647 175.231 176.000 -0.203 0.000 0.955 324 Q CA -0.234 55.520 55.803 -0.081 0.000 0.936 324 Q CB 1.161 29.935 28.738 0.060 0.000 1.188 324 Q HN 0.996 nan 8.270 nan 0.000 0.420 325 L N 4.823 125.945 121.223 -0.169 0.000 2.483 325 L HA 0.012 4.206 4.340 -0.243 0.000 0.276 325 L C -0.370 176.577 176.870 0.129 0.000 1.213 325 L CA 0.819 55.517 54.840 -0.237 0.000 0.843 325 L CB 0.275 42.014 42.059 -0.533 0.000 1.107 325 L HN 0.782 nan 8.230 nan 0.000 0.487 326 Y N 3.086 123.357 120.300 -0.048 0.000 2.638 326 Y HA 0.633 5.042 4.550 -0.235 0.000 0.275 326 Y C 0.585 176.553 175.900 0.113 0.000 1.122 326 Y CA -0.066 58.053 58.100 0.032 0.000 1.266 326 Y CB -0.109 38.136 38.460 -0.359 0.000 1.317 326 Y HN 0.637 nan 8.280 nan 0.000 0.501 327 A N -0.151 122.737 122.820 0.113 0.000 2.599 327 A HA 0.634 4.807 4.320 -0.243 0.000 0.294 327 A C -1.555 176.049 177.584 0.033 0.000 1.055 327 A CA -0.121 52.000 52.037 0.139 0.000 0.683 327 A CB 0.887 19.842 19.000 -0.075 0.000 1.278 327 A HN 0.164 nan 8.150 nan 0.000 0.412 328 V N -1.013 118.960 119.914 0.098 0.000 3.074 328 V HA 0.970 4.943 4.120 -0.243 0.000 0.314 328 V C -1.124 175.017 176.094 0.077 0.000 1.117 328 V CA -0.759 61.568 62.300 0.045 0.000 1.014 328 V CB 1.796 33.614 31.823 -0.010 0.000 1.057 328 V HN 1.213 nan 8.190 nan 0.000 0.438 329 V N 3.358 123.309 119.914 0.062 0.000 2.638 329 V HA 0.873 4.847 4.120 -0.243 0.000 0.306 329 V C 0.687 176.779 176.094 -0.003 0.000 1.052 329 V CA 0.468 62.781 62.300 0.022 0.000 0.885 329 V CB 0.591 32.392 31.823 -0.036 0.000 0.999 329 V HN 2.219 nan 8.190 nan 0.000 0.424 334 I N 0.059 120.662 120.570 0.055 0.000 2.996 334 I HA 0.442 4.466 4.170 -0.243 0.000 0.310 334 I C 0.304 176.609 176.117 0.313 0.000 1.225 334 I CA 0.406 61.764 61.300 0.098 0.000 1.442 334 I CB -1.955 36.083 38.000 0.062 0.000 1.334 334 I HN 0.532 nan 8.210 nan 0.000 0.550 335 Y N 4.688 124.972 120.300 -0.026 0.000 2.429 335 Y HA 0.768 5.173 4.550 -0.242 0.000 0.342 335 Y C 0.062 175.930 175.900 -0.054 0.000 1.004 335 Y CA -0.894 57.183 58.100 -0.038 0.000 1.075 335 Y CB 2.222 40.654 38.460 -0.048 0.000 1.214 335 Y HN 0.626 nan 8.280 nan 0.000 0.455 336 I N 3.844 124.435 120.570 0.036 0.000 2.439 336 I HA 0.321 4.345 4.170 -0.243 0.000 0.285 336 I C -1.122 174.935 176.117 -0.100 0.000 1.021 336 I CA -0.750 60.522 61.300 -0.047 0.000 1.091 336 I CB 1.636 39.593 38.000 -0.072 0.000 1.242 336 I HN 0.197 nan 8.210 nan 0.000 0.439 337 V N 4.881 124.717 119.914 -0.130 0.000 2.483 337 V HA 0.749 4.723 4.120 -0.243 0.000 0.295 337 V C 0.233 176.172 176.094 -0.258 0.000 1.035 337 V CA -0.283 61.903 62.300 -0.191 0.000 0.896 337 V CB 1.762 33.419 31.823 -0.277 0.000 0.986 337 V HN 0.891 nan 8.190 nan 0.000 0.447 338 T N 0.040 114.388 114.554 -0.343 0.000 2.816 338 T HA 0.509 4.713 4.350 -0.243 0.000 0.299 338 T C -0.517 173.670 174.700 -0.855 0.000 1.230 338 T CA -0.814 60.931 62.100 -0.591 0.000 1.007 338 T CB 1.815 70.477 68.868 -0.342 0.000 1.289 338 T HN 0.883 nan 8.240 nan 0.000 0.508 339 E N 0.504 120.054 120.200 -1.083 0.000 2.436 339 E HA 0.042 4.246 4.350 -0.243 0.000 0.262 339 E C -1.272 175.229 176.600 -0.166 0.000 1.063 339 E CA -0.600 55.443 56.400 -0.595 0.000 0.944 339 E CB 0.309 29.844 29.700 -0.275 0.000 0.950 339 E HN 0.648 nan 8.360 nan 0.000 0.444 340 Y N 3.894 124.143 120.300 -0.085 0.000 2.383 340 Y HA 0.202 4.610 4.550 -0.237 0.000 0.344 340 Y C -0.551 175.329 175.900 -0.035 0.000 0.986 340 Y CA -0.870 57.206 58.100 -0.040 0.000 1.175 340 Y CB 0.781 39.253 38.460 0.020 0.000 1.152 340 Y HN 0.441 nan 8.280 nan 0.000 0.511 341 M N 5.811 125.015 119.600 -0.660 0.000 2.080 341 M HA 0.149 4.483 4.480 -0.243 0.000 0.350 341 M C 1.079 176.910 176.300 -0.782 0.000 1.173 341 M CA -0.156 54.824 55.300 -0.534 0.000 1.052 341 M CB 1.068 33.467 32.600 -0.335 0.000 1.577 341 M HN 0.810 nan 8.290 nan 0.000 0.455 342 S N 1.794 117.197 115.700 -0.495 0.000 2.489 342 S HA 0.030 4.354 4.470 -0.243 0.000 0.228 342 S C 1.085 175.595 174.600 -0.150 0.000 0.995 342 S CA 0.560 58.581 58.200 -0.297 0.000 0.934 342 S CB 0.168 63.379 63.200 0.017 0.000 0.771 342 S HN 0.521 nan 8.310 nan 0.000 0.522 343 K N 1.443 121.731 120.400 -0.186 0.000 2.373 343 K HA 0.396 4.570 4.320 -0.243 0.000 0.202 343 K C 1.337 177.889 176.600 -0.081 0.000 1.025 343 K CA 0.392 56.621 56.287 -0.096 0.000 1.115 343 K CB -0.134 32.223 32.500 -0.239 0.000 0.858 343 K HN 0.495 nan 8.250 nan 0.000 0.525 344 G N 1.316 110.026 108.800 -0.150 0.000 2.562 344 G HA2 -0.333 3.481 3.960 -0.243 0.000 0.250 344 G HA3 -0.333 3.481 3.960 -0.243 0.000 0.250 344 G C 0.266 175.101 174.900 -0.108 0.000 1.269 344 G CA -0.243 44.792 45.100 -0.109 0.000 0.919 344 G HN 0.423 nan 8.290 nan 0.000 0.574 345 C N -0.715 118.551 119.300 -0.056 0.000 2.466 345 C HA 0.737 5.051 4.460 -0.243 0.000 0.379 345 C C 2.072 177.059 174.990 -0.005 0.000 1.251 345 C CA 0.007 58.994 59.018 -0.052 0.000 2.263 345 C CB 0.772 28.483 27.740 -0.048 0.000 2.511 345 C HN 1.423 nan 8.230 nan 0.000 0.573 346 L N 2.302 123.513 121.223 -0.021 0.000 2.083 346 L HA -0.023 4.171 4.340 -0.243 0.000 0.209 346 L C 2.092 179.022 176.870 0.100 0.000 1.083 346 L CA 1.778 56.641 54.840 0.038 0.000 0.752 346 L CB -1.085 40.974 42.059 0.001 0.000 0.899 346 L HN 0.917 nan 8.230 nan 0.000 0.433 347 L N -0.251 121.002 121.223 0.049 0.000 1.989 347 L HA -0.234 3.959 4.340 -0.243 0.000 0.211 347 L C 2.030 178.942 176.870 0.070 0.000 1.071 347 L CA 2.180 57.053 54.840 0.054 0.000 0.749 347 L CB -1.093 40.976 42.059 0.016 0.000 0.890 347 L HN 0.311 nan 8.230 nan 0.000 0.431 348 D N -1.001 119.438 120.400 0.066 0.000 2.144 348 D HA -0.224 4.270 4.640 -0.243 0.000 0.199 348 D C 2.007 178.376 176.300 0.114 0.000 0.984 348 D CA 1.467 55.509 54.000 0.070 0.000 0.834 348 D CB -0.346 40.484 40.800 0.051 0.000 0.955 348 D HN 0.434 nan 8.370 nan 0.000 0.465 349 F N 1.054 120.998 119.950 -0.011 0.000 2.146 349 F HA -0.054 4.328 4.527 -0.242 0.000 0.298 349 F C 2.109 177.912 175.800 0.005 0.000 1.096 349 F CA 0.959 58.957 58.000 -0.003 0.000 1.275 349 F CB -0.189 38.806 39.000 -0.008 0.000 1.008 349 F HN -0.127 nan 8.300 nan 0.000 0.480 350 L N 0.575 121.880 121.223 0.136 0.000 2.093 350 L HA -0.203 3.991 4.340 -0.243 0.000 0.208 350 L C 2.343 179.192 176.870 -0.035 0.000 1.085 350 L CA 1.732 56.591 54.840 0.033 0.000 0.755 350 L CB -0.607 41.502 42.059 0.085 0.000 0.904 350 L HN 0.201 nan 8.230 nan 0.000 0.435 351 K N -0.368 120.023 120.400 -0.014 0.000 2.367 351 K HA 0.147 4.321 4.320 -0.243 0.000 0.194 351 K C 1.098 177.667 176.600 -0.050 0.000 1.027 351 K CA 0.383 56.654 56.287 -0.027 0.000 1.075 351 K CB 0.129 32.629 32.500 0.001 0.000 0.845 351 K HN 0.121 nan 8.250 nan 0.000 0.529 352 G N 2.213 110.972 108.800 -0.069 0.000 2.468 352 G HA2 -0.126 3.688 3.960 -0.243 0.000 0.264 352 G HA3 -0.126 3.688 3.960 -0.243 0.000 0.264 352 G C 0.526 175.353 174.900 -0.121 0.000 1.460 352 G CA 0.084 45.135 45.100 -0.082 0.000 1.060 352 G HN 0.376 nan 8.290 nan 0.000 0.543 353 E N -1.752 118.384 120.200 -0.107 0.000 2.152 353 E HA 0.007 4.210 4.350 -0.243 0.000 0.192 353 E C 2.075 178.633 176.600 -0.071 0.000 0.983 353 E CA 1.271 57.629 56.400 -0.071 0.000 0.818 353 E CB -0.205 29.492 29.700 -0.006 0.000 0.758 353 E HN 0.393 nan 8.360 nan 0.000 0.467 354 M N 0.818 120.308 119.600 -0.182 0.000 3.242 354 M HA 0.453 4.787 4.480 -0.243 0.000 0.250 354 M C 1.018 177.141 176.300 -0.295 0.000 1.239 354 M CA 0.642 55.840 55.300 -0.170 0.000 1.205 354 M CB -0.207 nan 32.600 nan 0.000 1.189 354 M HN 0.299 nan 8.290 nan 0.000 0.531 355 G N -0.314 108.357 108.800 -0.215 0.000 2.659 355 G HA2 0.096 3.910 3.960 -0.243 0.000 0.197 355 G HA3 0.096 3.910 3.960 -0.243 0.000 0.197 355 G C 1.510 176.298 174.900 -0.186 0.000 1.099 355 G CA 0.604 45.597 45.100 -0.178 0.000 0.759 355 G HN 0.727 nan 8.290 nan 0.000 0.715 356 K N 0.031 120.231 120.400 -0.333 0.000 2.365 356 K HA 0.051 4.225 4.320 -0.243 0.000 0.199 356 K C 1.317 177.628 176.600 -0.481 0.000 1.045 356 K CA 0.740 56.763 56.287 -0.441 0.000 0.962 356 K CB -0.313 31.846 32.500 -0.567 0.000 0.759 356 K HN 0.443 nan 8.250 nan 0.000 0.469 357 Y N 1.426 121.696 120.300 -0.050 0.000 2.503 357 Y HA 0.228 4.631 4.550 -0.245 0.000 0.277 357 Y C 0.802 176.693 175.900 -0.015 0.000 1.102 357 Y CA -0.743 57.339 58.100 -0.031 0.000 1.261 357 Y CB 0.210 38.647 38.460 -0.038 0.000 1.096 357 Y HN -0.174 nan 8.280 nan 0.000 0.546 358 L N 2.521 123.795 121.223 0.085 0.000 2.540 358 L HA 0.036 4.230 4.340 -0.243 0.000 0.276 358 L C 0.331 177.240 176.870 0.065 0.000 1.212 358 L CA 0.257 55.141 54.840 0.074 0.000 0.893 358 L CB 0.139 42.234 42.059 0.059 0.000 1.138 358 L HN 0.153 nan 8.230 nan 0.000 0.491 359 R N 1.996 122.541 120.500 0.074 0.000 2.943 359 R HA 0.368 4.562 4.340 -0.243 0.000 0.246 359 R C 0.986 177.328 176.300 0.070 0.000 1.201 359 R CA -0.971 55.181 56.100 0.088 0.000 1.056 359 R CB 0.665 31.037 30.300 0.119 0.000 1.243 359 R HN 0.553 nan 8.270 nan 0.000 0.498 360 L N 1.611 122.889 121.223 0.093 0.000 2.013 360 L HA -0.150 4.044 4.340 -0.243 0.000 0.212 360 L C -0.744 176.155 176.870 0.049 0.000 1.073 360 L CA 2.133 57.014 54.840 0.068 0.000 0.753 360 L CB -1.165 40.938 42.059 0.074 0.000 0.890 360 L HN 0.347 nan 8.230 nan 0.000 0.432 361 P HA -0.205 nan 4.420 nan 0.000 0.216 361 P C 1.296 178.561 177.300 -0.058 0.000 1.153 361 P CA 1.374 64.282 63.100 -0.320 0.000 0.858 361 P CB 0.061 31.463 31.700 -0.496 0.000 0.789 362 Q N -1.164 118.627 119.800 -0.015 0.000 2.172 362 Q HA -0.021 4.173 4.340 -0.243 0.000 0.200 362 Q C 2.188 178.222 176.000 0.057 0.000 0.964 362 Q CA 1.109 56.931 55.803 0.032 0.000 0.855 362 Q CB -1.016 27.758 28.738 0.061 0.000 0.918 362 Q HN 0.258 nan 8.270 nan 0.000 0.444 363 L N -0.880 120.375 121.223 0.055 0.000 2.072 363 L HA -0.103 4.091 4.340 -0.243 0.000 0.205 363 L C 2.011 178.897 176.870 0.028 0.000 1.079 363 L CA 0.624 55.491 54.840 0.045 0.000 0.752 363 L CB -0.303 41.774 42.059 0.030 0.000 0.906 363 L HN 0.090 nan 8.230 nan 0.000 0.436 364 V N -0.092 119.845 119.914 0.038 0.000 2.515 364 V HA -0.298 3.676 4.120 -0.243 0.000 0.250 364 V C 2.036 178.173 176.094 0.071 0.000 1.058 364 V CA 2.039 64.344 62.300 0.009 0.000 1.064 364 V CB -0.334 31.476 31.823 -0.022 0.000 0.675 364 V HN 0.472 nan 8.190 nan 0.000 0.461 365 D N -0.239 120.218 120.400 0.096 0.000 2.084 365 D HA -0.200 4.294 4.640 -0.243 0.000 0.194 365 D C 2.229 178.572 176.300 0.071 0.000 0.990 365 D CA 1.602 55.653 54.000 0.085 0.000 0.826 365 D CB -0.115 40.724 40.800 0.067 0.000 0.971 365 D HN 0.352 nan 8.370 nan 0.000 0.453 366 M N 0.177 119.812 119.600 0.060 0.000 2.144 366 M HA -0.165 4.169 4.480 -0.243 0.000 0.260 366 M C 2.344 178.688 176.300 0.074 0.000 1.067 366 M CA 1.566 56.897 55.300 0.051 0.000 1.095 366 M CB -0.322 32.304 32.600 0.044 0.000 1.365 366 M HN 0.103 nan 8.290 nan 0.000 0.406 367 A N 0.343 123.210 122.820 0.078 0.000 1.972 367 A HA 0.019 4.193 4.320 -0.243 0.000 0.219 367 A C 2.377 180.123 177.584 0.269 0.000 1.169 367 A CA 1.798 53.919 52.037 0.140 0.000 0.635 367 A CB -0.741 18.289 19.000 0.050 0.000 0.810 367 A HN 0.513 nan 8.150 nan 0.000 0.446 368 A N -0.864 122.058 122.820 0.169 0.000 1.970 368 A HA -0.082 4.092 4.320 -0.243 0.000 0.216 368 A C 2.090 179.746 177.584 0.121 0.000 1.170 368 A CA 1.307 53.433 52.037 0.148 0.000 0.645 368 A CB -0.370 18.694 19.000 0.108 0.000 0.816 368 A HN 0.625 nan 8.150 nan 0.000 0.447 369 Q N -0.430 119.433 119.800 0.106 0.000 2.049 369 Q HA -0.060 4.134 4.340 -0.243 0.000 0.198 369 Q C 1.968 178.018 176.000 0.083 0.000 0.971 369 Q CA 1.473 57.327 55.803 0.086 0.000 0.833 369 Q CB -0.288 28.486 28.738 0.059 0.000 0.896 369 Q HN 0.716 nan 8.270 nan 0.000 0.434 370 I N 0.890 121.529 120.570 0.115 0.000 2.179 370 I HA -0.270 3.754 4.170 -0.243 0.000 0.242 370 I C 2.482 178.614 176.117 0.024 0.000 1.088 370 I CA 0.983 62.343 61.300 0.101 0.000 1.357 370 I CB -0.500 37.621 38.000 0.202 0.000 1.051 370 I HN 0.141 nan 8.210 nan 0.000 0.409 371 A N 0.170 123.030 122.820 0.067 0.000 1.958 371 A HA -0.326 3.848 4.320 -0.243 0.000 0.221 371 A C 2.492 180.016 177.584 -0.099 0.000 1.178 371 A CA 2.672 54.611 52.037 -0.162 0.000 0.642 371 A CB -0.933 17.997 19.000 -0.118 0.000 0.816 371 A HN 0.508 nan 8.150 nan 0.000 0.453 372 S N -0.844 114.843 115.700 -0.023 0.000 2.362 372 S HA 0.082 4.406 4.470 -0.243 0.000 0.221 372 S C 2.149 176.656 174.600 -0.155 0.000 1.032 372 S CA 1.512 59.703 58.200 -0.015 0.000 0.973 372 S CB -0.958 62.296 63.200 0.090 0.000 0.849 372 S HN 0.730 nan 8.310 nan 0.000 0.465 373 G N 1.898 110.628 108.800 -0.116 0.000 2.505 373 G HA2 -0.207 3.607 3.960 -0.243 0.000 0.220 373 G HA3 -0.207 3.607 3.960 -0.243 0.000 0.220 373 G C 1.490 176.277 174.900 -0.187 0.000 1.145 373 G CA 1.345 46.336 45.100 -0.182 0.000 0.761 373 G HN 0.469 nan 8.290 nan 0.000 0.571 374 M N 0.799 120.223 119.600 -0.293 0.000 2.349 374 M HA 0.231 4.565 4.480 -0.243 0.000 0.266 374 M C 2.934 179.029 176.300 -0.342 0.000 1.076 374 M CA 0.730 55.710 55.300 -0.534 0.000 1.126 374 M CB -0.965 30.829 32.600 -1.343 0.000 1.392 374 M HN 0.317 nan 8.290 nan 0.000 0.440 375 A N -0.680 122.049 122.820 -0.152 0.000 1.933 375 A HA -0.219 3.955 4.320 -0.243 0.000 0.218 375 A C 2.139 179.720 177.584 -0.003 0.000 1.175 375 A CA 1.357 53.403 52.037 0.014 0.000 0.628 375 A CB -1.044 17.981 19.000 0.041 0.000 0.814 375 A HN 0.493 nan 8.150 nan 0.000 0.444 376 Y N 0.757 120.928 120.300 -0.214 0.000 2.089 376 Y HA -0.220 4.178 4.550 -0.254 0.000 0.282 376 Y C 2.319 178.181 175.900 -0.063 0.000 1.139 376 Y CA 2.160 60.146 58.100 -0.190 0.000 1.123 376 Y CB -0.626 37.556 38.460 -0.463 0.000 0.980 376 Y HN 0.043 nan 8.280 nan 0.000 0.493 377 V N 1.035 120.931 119.914 -0.029 0.000 2.363 377 V HA -0.401 3.573 4.120 -0.243 0.000 0.254 377 V C 2.407 178.514 176.094 0.021 0.000 1.074 377 V CA 2.445 64.747 62.300 0.003 0.000 1.069 377 V CB -0.786 31.128 31.823 0.151 0.000 0.659 377 V HN 0.568 nan 8.190 nan 0.000 0.455 378 E N -0.211 120.007 120.200 0.031 0.000 2.072 378 E HA -0.200 4.004 4.350 -0.243 0.000 0.191 378 E C 2.480 179.096 176.600 0.026 0.000 0.985 378 E CA 0.971 57.425 56.400 0.089 0.000 0.801 378 E CB -0.035 29.764 29.700 0.164 0.000 0.750 378 E HN 0.554 nan 8.360 nan 0.000 0.452 379 R N -0.358 120.117 120.500 -0.042 0.000 2.152 379 R HA -0.051 4.143 4.340 -0.243 0.000 0.232 379 R C 1.956 178.207 176.300 -0.083 0.000 1.117 379 R CA 1.002 57.068 56.100 -0.057 0.000 0.981 379 R CB -0.055 30.203 30.300 -0.069 0.000 0.870 379 R HN 0.275 nan 8.270 nan 0.000 0.451 380 M N 0.194 119.707 119.600 -0.145 0.000 2.561 380 M HA 0.036 4.370 4.480 -0.243 0.000 0.238 380 M C -0.246 176.141 176.300 0.145 0.000 1.131 380 M CA 0.523 55.799 55.300 -0.040 0.000 1.046 380 M CB -0.887 31.606 32.600 -0.179 0.000 1.532 380 M HN 0.177 nan 8.290 nan 0.000 0.497 381 N N -0.183 118.564 118.700 0.077 0.000 2.738 381 N HA -0.225 4.369 4.740 -0.243 0.000 0.249 381 N C -1.155 174.331 175.510 -0.041 0.000 1.047 381 N CA 0.289 53.350 53.050 0.020 0.000 0.707 381 N CB -1.296 37.158 38.487 -0.054 0.000 0.937 381 N HN 0.293 nan 8.380 nan 0.000 0.545 382 Y N -0.910 119.396 120.300 0.010 0.000 2.654 382 Y HA 0.788 5.189 4.550 -0.248 0.000 0.327 382 Y C 0.603 176.575 175.900 0.120 0.000 1.122 382 Y CA -0.833 57.297 58.100 0.049 0.000 1.227 382 Y CB 1.333 39.807 38.460 0.023 0.000 1.370 382 Y HN -0.168 nan 8.280 nan 0.000 0.528 383 V N 0.487 120.607 119.914 0.343 0.000 2.841 383 V HA 0.160 4.133 4.120 -0.243 0.000 0.310 383 V C 0.226 176.535 176.094 0.359 0.000 1.090 383 V CA -0.729 61.756 62.300 0.309 0.000 0.930 383 V CB 1.718 33.684 31.823 0.238 0.000 1.014 383 V HN 0.914 nan 8.190 nan 0.000 0.425 384 H N 3.893 123.091 119.070 0.213 0.000 2.344 384 H HA 0.132 4.537 4.556 -0.251 0.000 0.307 384 H C 1.745 177.088 175.328 0.025 0.000 1.057 384 H CA 2.257 58.347 56.048 0.069 0.000 1.373 384 H CB 0.669 30.301 29.762 -0.217 0.000 1.421 384 H HN 0.881 nan 8.280 nan 0.000 0.532 385 R N 0.061 120.734 120.500 0.288 0.000 3.415 385 R HA -0.177 4.017 4.340 -0.243 0.000 0.433 385 R C 0.528 176.960 176.300 0.220 0.000 0.524 385 R CA 1.764 57.965 56.100 0.168 0.000 1.484 385 R CB -2.745 27.388 30.300 -0.279 0.000 2.053 385 R HN 0.505 nan 8.270 nan 0.000 0.346 386 D N -0.416 120.184 120.400 0.334 0.000 2.879 386 D HA 0.433 4.926 4.640 -0.243 0.000 0.351 386 D C -0.703 175.681 176.300 0.139 0.000 1.239 386 D CA -0.399 53.726 54.000 0.208 0.000 0.771 386 D CB 0.260 41.100 40.800 0.068 0.000 1.176 386 D HN 0.498 nan 8.370 nan 0.000 0.496 387 L N 2.718 123.960 121.223 0.031 0.000 2.360 387 L HA 0.529 4.723 4.340 -0.243 0.000 0.276 387 L C -0.016 176.843 176.870 -0.018 0.000 1.121 387 L CA 0.540 55.255 54.840 -0.209 0.000 0.845 387 L CB -0.036 41.950 42.059 -0.120 0.000 1.143 387 L HN 0.400 nan 8.230 nan 0.000 0.452 388 R N 3.387 123.818 120.500 -0.115 0.000 3.062 388 R HA 0.450 4.644 4.340 -0.243 0.000 0.279 388 R C -0.047 176.173 176.300 -0.133 0.000 1.003 388 R CA -0.312 55.712 56.100 -0.127 0.000 0.872 388 R CB -0.056 29.836 30.300 -0.680 0.000 1.280 388 R HN 0.406 nan 8.270 nan 0.000 0.516 389 A N 1.133 123.928 122.820 -0.041 0.000 1.997 389 A HA -0.155 4.018 4.320 -0.243 0.000 0.221 389 A C 2.094 179.633 177.584 -0.074 0.000 1.172 389 A CA 2.345 54.368 52.037 -0.023 0.000 0.645 389 A CB -0.809 18.222 19.000 0.052 0.000 0.813 389 A HN 0.889 nan 8.150 nan 0.000 0.454 390 A N -0.919 121.814 122.820 -0.145 0.000 2.172 390 A HA -0.064 4.110 4.320 -0.243 0.000 0.216 390 A C 1.477 178.989 177.584 -0.119 0.000 1.154 390 A CA 1.431 53.385 52.037 -0.137 0.000 0.701 390 A CB -0.265 18.614 19.000 -0.203 0.000 0.789 390 A HN 0.489 nan 8.150 nan 0.000 0.465 391 N N -0.481 118.143 118.700 -0.127 0.000 2.200 391 N HA 0.217 4.811 4.740 -0.243 0.000 0.224 391 N C -0.661 174.788 175.510 -0.102 0.000 1.179 391 N CA 0.025 53.013 53.050 -0.103 0.000 0.877 391 N CB 0.694 39.127 38.487 -0.091 0.000 1.072 391 N HN 0.237 nan 8.380 nan 0.000 0.519 392 I N 1.827 122.339 120.570 -0.095 0.000 2.377 392 I HA 0.348 4.372 4.170 -0.243 0.000 0.293 392 I C 0.304 176.366 176.117 -0.092 0.000 0.987 392 I CA -0.536 60.712 61.300 -0.087 0.000 1.185 392 I CB 1.350 39.309 38.000 -0.068 0.000 1.341 392 I HN -0.231 nan 8.210 nan 0.000 0.455 393 L N 5.923 127.084 121.223 -0.104 0.000 2.360 393 L HA 0.675 4.869 4.340 -0.243 0.000 0.271 393 L C -0.287 176.477 176.870 -0.178 0.000 1.057 393 L CA -0.984 53.772 54.840 -0.140 0.000 0.803 393 L CB 1.803 43.774 42.059 -0.146 0.000 1.207 393 L HN 0.222 nan 8.230 nan 0.000 0.445 394 V N 0.398 120.161 119.914 -0.251 0.000 2.680 394 V HA 0.791 4.765 4.120 -0.243 0.000 0.309 394 V C 0.378 176.282 176.094 -0.317 0.000 1.052 394 V CA -0.393 61.692 62.300 -0.359 0.000 0.908 394 V CB 1.503 32.919 31.823 -0.678 0.000 1.001 394 V HN 0.948 nan 8.190 nan 0.000 0.431 395 G N 1.797 110.440 108.800 -0.261 0.000 3.217 395 G HA2 0.610 4.424 3.960 -0.243 0.000 0.213 395 G HA3 0.610 4.424 3.960 -0.243 0.000 0.213 395 G C -0.838 173.973 174.900 -0.148 0.000 1.294 395 G CA -0.479 44.509 45.100 -0.187 0.000 0.987 395 G HN 0.610 nan 8.290 nan 0.000 0.584 396 E N -0.203 119.954 120.200 -0.073 0.000 2.392 396 E HA 0.159 4.363 4.350 -0.243 0.000 0.256 396 E C 0.949 177.529 176.600 -0.033 0.000 1.145 396 E CA 0.442 56.823 56.400 -0.031 0.000 0.929 396 E CB 0.304 30.007 29.700 0.004 0.000 0.998 396 E HN 0.624 nan 8.360 nan 0.000 0.442 397 N N 2.320 121.018 118.700 -0.004 0.000 2.741 397 N HA -0.262 4.332 4.740 -0.243 0.000 0.251 397 N C -0.555 174.951 175.510 -0.007 0.000 1.112 397 N CA 0.587 53.639 53.050 0.004 0.000 0.750 397 N CB -0.771 37.717 38.487 0.002 0.000 1.119 397 N HN 0.645 nan 8.380 nan 0.000 0.561 398 L N -1.866 119.339 121.223 -0.030 0.000 3.865 398 L HA -0.236 3.958 4.340 -0.243 0.000 0.408 398 L C -0.201 176.625 176.870 -0.074 0.000 1.209 398 L CA 0.322 55.129 54.840 -0.055 0.000 0.940 398 L CB -1.524 40.554 42.059 0.031 0.000 1.971 398 L HN 0.095 nan 8.230 nan 0.000 0.899 399 V N -0.009 119.851 119.914 -0.090 0.000 2.555 399 V HA 0.113 4.087 4.120 -0.243 0.000 0.286 399 V C 0.745 176.774 176.094 -0.109 0.000 1.044 399 V CA 0.038 62.294 62.300 -0.073 0.000 1.026 399 V CB 1.319 33.105 31.823 -0.061 0.000 0.981 399 V HN 0.398 nan 8.190 nan 0.000 0.480 400 C N 5.827 125.085 119.300 -0.070 0.000 2.456 400 C HA 0.681 4.995 4.460 -0.243 0.000 0.325 400 C C -0.018 174.947 174.990 -0.042 0.000 1.217 400 C CA -1.246 57.727 59.018 -0.075 0.000 1.687 400 C CB 1.010 28.718 27.740 -0.052 0.000 2.270 400 C HN 0.871 nan 8.230 nan 0.000 0.499 401 K N 1.787 122.154 120.400 -0.055 0.000 2.468 401 K HA 0.560 4.734 4.320 -0.243 0.000 0.252 401 K C -1.240 175.340 176.600 -0.033 0.000 0.932 401 K CA -0.597 55.674 56.287 -0.027 0.000 0.794 401 K CB 2.108 34.589 32.500 -0.031 0.000 1.241 401 K HN 0.404 nan 8.250 nan 0.000 0.428 402 V N 2.220 122.126 119.914 -0.012 0.000 2.637 402 V HA 0.376 4.350 4.120 -0.243 0.000 0.296 402 V C 0.262 176.376 176.094 0.033 0.000 1.046 402 V CA 0.145 62.419 62.300 -0.043 0.000 1.066 402 V CB 0.863 32.639 31.823 -0.079 0.000 0.968 402 V HN 0.970 nan 8.190 nan 0.000 0.483 403 A N 2.944 125.764 122.820 0.001 0.000 2.504 403 A HA 0.706 4.879 4.320 -0.243 0.000 0.285 403 A C -0.282 177.333 177.584 0.053 0.000 1.261 403 A CA -0.571 51.499 52.037 0.055 0.000 0.741 403 A CB 0.875 19.868 19.000 -0.011 0.000 1.327 403 A HN 0.768 nan 8.150 nan 0.000 0.441 404 D N -0.559 119.873 120.400 0.055 0.000 2.803 404 D HA -0.165 4.329 4.640 -0.243 0.000 0.233 404 D C 0.411 176.630 176.300 -0.134 0.000 1.182 404 D CA 0.986 54.982 54.000 -0.006 0.000 0.726 404 D CB -1.087 39.694 40.800 -0.033 0.000 0.987 404 D HN 0.484 nan 8.370 nan 0.000 0.412 405 F N 0.373 120.152 119.950 -0.286 0.000 2.046 405 F HA -0.092 4.428 4.527 -0.013 0.000 0.297 405 F C 2.381 177.949 175.800 -0.387 0.000 1.123 405 F CA 1.792 59.453 58.000 -0.564 0.000 1.199 405 F CB 0.031 38.807 39.000 -0.374 0.000 0.972 405 F HN 0.266 nan 8.300 nan 0.000 0.474 426 I N -0.718 119.982 120.570 0.216 0.000 2.756 426 I HA 0.031 4.055 4.170 -0.243 0.000 0.262 426 I C 1.557 177.771 176.117 0.161 0.000 1.225 426 I CA 1.383 62.770 61.300 0.145 0.000 1.472 426 I CB -0.200 37.817 38.000 0.027 0.000 1.094 426 I HN -0.083 nan 8.210 nan 0.000 0.454 427 K N 0.105 120.642 120.400 0.229 0.000 2.211 427 K HA -0.082 4.092 4.320 -0.243 0.000 0.203 427 K C 1.536 178.190 176.600 0.089 0.000 1.050 427 K CA 1.400 57.730 56.287 0.071 0.000 0.945 427 K CB -0.204 32.205 32.500 -0.151 0.000 0.732 427 K HN 0.541 nan 8.250 nan 0.000 0.451 428 W N 1.165 122.608 121.300 0.238 0.000 3.197 428 W HA 0.087 4.634 4.660 -0.189 0.000 0.274 428 W C 0.066 176.791 176.519 0.343 0.000 1.297 428 W CA 0.105 57.625 57.345 0.292 0.000 1.662 428 W CB 0.302 29.888 29.460 0.210 0.000 1.106 428 W HN -0.156 nan 8.180 nan 0.000 0.663 429 T N 1.221 115.994 114.554 0.365 0.000 2.795 429 T HA 0.510 4.714 4.350 -0.243 0.000 0.282 429 T C 0.305 174.815 174.700 -0.318 0.000 0.980 429 T CA -0.427 61.750 62.100 0.128 0.000 1.012 429 T CB 2.048 70.986 68.868 0.116 0.000 0.936 429 T HN -0.048 nan 8.240 nan 0.000 0.457 430 A N 5.169 127.593 122.820 -0.660 0.000 2.498 430 A HA 0.343 4.517 4.320 -0.243 0.000 0.239 430 A C -1.106 175.942 177.584 -0.892 0.000 1.068 430 A CA -1.032 50.158 52.037 -1.411 0.000 0.766 430 A CB -0.201 18.300 19.000 -0.831 0.000 1.003 430 A HN 0.534 nan 8.150 nan 0.000 0.497 431 P HA -0.271 nan 4.420 nan 0.000 0.215 431 P C 1.441 178.463 177.300 -0.463 0.000 1.163 431 P CA 1.884 64.658 63.100 -0.544 0.000 0.894 431 P CB -0.005 31.436 31.700 -0.431 0.000 0.791 432 E N -0.044 119.931 120.200 -0.376 0.000 2.267 432 E HA -0.172 4.032 4.350 -0.243 0.000 0.197 432 E C 1.627 178.043 176.600 -0.307 0.000 0.998 432 E CA 1.884 58.155 56.400 -0.215 0.000 0.830 432 E CB -0.866 28.787 29.700 -0.078 0.000 0.751 432 E HN 0.228 nan 8.360 nan 0.000 0.491 433 A N 1.035 123.555 122.820 -0.501 0.000 2.063 433 A HA 0.485 4.659 4.320 -0.243 0.000 0.211 433 A C 2.349 179.564 177.584 -0.615 0.000 1.177 433 A CA 0.796 52.364 52.037 -0.782 0.000 0.759 433 A CB -0.107 17.986 19.000 -1.512 0.000 0.857 433 A HN 0.344 nan 8.150 nan 0.000 0.468 434 A N -0.083 122.471 122.820 -0.444 0.000 1.968 434 A HA 0.109 4.283 4.320 -0.243 0.000 0.217 434 A C 2.072 179.497 177.584 -0.265 0.000 1.169 434 A CA 1.233 53.117 52.037 -0.255 0.000 0.638 434 A CB -0.381 18.487 19.000 -0.219 0.000 0.812 434 A HN 0.436 nan 8.150 nan 0.000 0.446 435 L N -2.579 118.386 121.223 -0.430 0.000 2.116 435 L HA -0.011 4.183 4.340 -0.243 0.000 0.200 435 L C 1.508 178.074 176.870 -0.506 0.000 1.084 435 L CA 0.975 55.445 54.840 -0.617 0.000 0.766 435 L CB -0.388 40.991 42.059 -1.133 0.000 0.930 435 L HN 0.469 nan 8.230 nan 0.000 0.453 436 Y N -0.133 120.098 120.300 -0.115 0.000 2.607 436 Y HA 0.366 4.771 4.550 -0.243 0.000 0.266 436 Y C 1.548 177.413 175.900 -0.058 0.000 1.178 436 Y CA -0.322 57.732 58.100 -0.076 0.000 1.226 436 Y CB -0.346 38.068 38.460 -0.076 0.000 1.144 436 Y HN 0.287 nan 8.280 nan 0.000 0.528 437 G N 1.161 109.972 108.800 0.018 0.000 2.200 437 G HA2 -0.415 3.399 3.960 -0.243 0.000 0.267 437 G HA3 -0.415 3.399 3.960 -0.243 0.000 0.267 437 G C 0.895 175.852 174.900 0.094 0.000 0.993 437 G CA 0.320 45.486 45.100 0.111 0.000 0.701 437 G HN 0.446 nan 8.290 nan 0.000 0.524 438 R N -0.084 120.379 120.500 -0.062 0.000 4.556 438 R HA 0.391 4.585 4.340 -0.243 0.000 0.197 438 R C -0.135 176.099 176.300 -0.111 0.000 1.791 438 R CA -0.500 55.583 56.100 -0.028 0.000 1.526 438 R CB -0.594 29.701 30.300 -0.008 0.000 1.410 438 R HN 0.223 nan 8.270 nan 0.000 0.826 439 F N 0.453 120.429 119.950 0.043 0.000 2.504 439 F HA 0.109 4.488 4.527 -0.248 0.000 0.369 439 F C 1.222 177.064 175.800 0.070 0.000 1.082 439 F CA 0.530 58.566 58.000 0.059 0.000 1.216 439 F CB 1.063 40.102 39.000 0.066 0.000 1.108 439 F HN 0.218 nan 8.300 nan 0.000 0.554 440 T N 0.251 114.945 114.554 0.232 0.000 2.762 440 T HA 0.294 4.498 4.350 -0.243 0.000 0.301 440 T C 0.493 175.328 174.700 0.224 0.000 1.299 440 T CA -0.803 61.411 62.100 0.189 0.000 1.005 440 T CB 0.978 69.916 68.868 0.117 0.000 1.377 440 T HN 0.352 nan 8.240 nan 0.000 0.504 441 I N 0.948 121.644 120.570 0.210 0.000 2.300 441 I HA -0.098 3.926 4.170 -0.243 0.000 0.252 441 I C 1.957 178.231 176.117 0.262 0.000 1.119 441 I CA 1.685 63.149 61.300 0.274 0.000 1.384 441 I CB -0.411 37.734 38.000 0.242 0.000 1.062 441 I HN 0.570 nan 8.210 nan 0.000 0.426 442 K N 0.078 120.576 120.400 0.162 0.000 2.296 442 K HA 0.055 4.229 4.320 -0.243 0.000 0.200 442 K C 2.203 178.910 176.600 0.177 0.000 1.048 442 K CA 1.211 57.565 56.287 0.112 0.000 0.966 442 K CB -0.365 32.176 32.500 0.070 0.000 0.754 442 K HN 0.568 nan 8.250 nan 0.000 0.466 443 S N 0.760 116.575 115.700 0.191 0.000 2.446 443 S HA -0.059 4.265 4.470 -0.243 0.000 0.225 443 S C 1.414 176.228 174.600 0.357 0.000 1.016 443 S CA 0.602 58.922 58.200 0.199 0.000 0.943 443 S CB -0.019 63.194 63.200 0.022 0.000 0.786 443 S HN 0.082 nan 8.310 nan 0.000 0.508 444 D N 2.040 122.679 120.400 0.399 0.000 2.117 444 D HA -0.047 4.447 4.640 -0.243 0.000 0.197 444 D C 2.082 178.755 176.300 0.623 0.000 0.987 444 D CA 0.923 55.233 54.000 0.517 0.000 0.829 444 D CB -0.632 40.495 40.800 0.545 0.000 0.961 444 D HN 0.269 nan 8.370 nan 0.000 0.460 445 V N 1.012 121.125 119.914 0.333 0.000 2.324 445 V HA -0.229 3.744 4.120 -0.243 0.000 0.250 445 V C 2.145 178.408 176.094 0.281 0.000 1.060 445 V CA 1.492 63.764 62.300 -0.046 0.000 1.042 445 V CB -0.434 31.186 31.823 -0.339 0.000 0.650 445 V HN 0.421 nan 8.190 nan 0.000 0.450 446 W N 0.769 122.191 121.300 0.202 0.000 2.355 446 W HA -0.184 4.319 4.660 -0.261 0.000 0.309 446 W C 2.493 179.252 176.519 0.399 0.000 1.206 446 W CA 2.007 59.537 57.345 0.309 0.000 1.284 446 W CB -0.541 29.073 29.460 0.256 0.000 1.145 446 W HN 0.322 nan 8.180 nan 0.000 0.502 447 S N 0.796 116.929 115.700 0.722 0.000 2.382 447 S HA -0.206 4.118 4.470 -0.243 0.000 0.228 447 S C 1.541 176.428 174.600 0.478 0.000 1.027 447 S CA 1.457 60.032 58.200 0.624 0.000 0.991 447 S CB -0.979 62.544 63.200 0.538 0.000 0.823 447 S HN 0.301 nan 8.310 nan 0.000 0.469 448 F N 2.654 122.803 119.950 0.332 0.000 2.091 448 F HA -0.108 4.256 4.527 -0.271 0.000 0.299 448 F C 2.334 178.212 175.800 0.131 0.000 1.103 448 F CA 1.446 59.598 58.000 0.254 0.000 1.228 448 F CB -1.064 38.145 39.000 0.348 0.000 0.984 448 F HN 0.234 nan 8.300 nan 0.000 0.477 449 G N 0.719 109.574 108.800 0.092 0.000 2.450 449 G HA2 -0.230 3.583 3.960 -0.243 0.000 0.220 449 G HA3 -0.230 3.583 3.960 -0.243 0.000 0.220 449 G C 1.635 176.597 174.900 0.103 0.000 1.130 449 G CA 1.112 46.098 45.100 -0.190 0.000 0.760 449 G HN 0.383 nan 8.290 nan 0.000 0.557 450 I N 0.449 121.199 120.570 0.301 0.000 2.286 450 I HA -0.006 4.018 4.170 -0.243 0.000 0.245 450 I C 2.671 178.849 176.117 0.102 0.000 1.104 450 I CA 0.531 61.940 61.300 0.183 0.000 1.397 450 I CB -1.174 36.879 38.000 0.088 0.000 1.072 450 I HN 0.160 nan 8.210 nan 0.000 0.417 451 L N 0.625 121.933 121.223 0.141 0.000 2.081 451 L HA -0.237 3.957 4.340 -0.243 0.000 0.212 451 L C 2.619 179.417 176.870 -0.121 0.000 1.080 451 L CA 1.397 56.268 54.840 0.052 0.000 0.754 451 L CB -0.173 41.884 42.059 -0.003 0.000 0.893 451 L HN 0.196 nan 8.230 nan 0.000 0.433 452 L N -0.598 120.458 121.223 -0.279 0.000 2.127 452 L HA -0.244 3.950 4.340 -0.243 0.000 0.211 452 L C 2.661 179.460 176.870 -0.118 0.000 1.089 452 L CA 1.921 56.601 54.840 -0.266 0.000 0.757 452 L CB -0.945 40.903 42.059 -0.352 0.000 0.899 452 L HN 0.503 nan 8.230 nan 0.000 0.434 453 T N -3.819 110.707 114.554 -0.046 0.000 2.942 453 T HA -0.096 4.108 4.350 -0.243 0.000 0.265 453 T C 1.558 176.243 174.700 -0.024 0.000 1.062 453 T CA 0.710 62.796 62.100 -0.023 0.000 1.139 453 T CB -0.145 68.713 68.868 -0.018 0.000 0.883 453 T HN 0.375 nan 8.240 nan 0.000 0.468 454 E N 1.227 121.431 120.200 0.007 0.000 2.051 454 E HA -0.041 4.163 4.350 -0.243 0.000 0.192 454 E C 2.235 178.851 176.600 0.026 0.000 0.991 454 E CA 1.192 57.624 56.400 0.053 0.000 0.799 454 E CB -0.392 29.396 29.700 0.147 0.000 0.748 454 E HN 0.450 nan 8.360 nan 0.000 0.449 455 L N 0.865 122.086 121.223 -0.003 0.000 2.046 455 L HA -0.158 4.035 4.340 -0.243 0.000 0.208 455 L C 2.842 179.709 176.870 -0.006 0.000 1.077 455 L CA 1.708 56.545 54.840 -0.005 0.000 0.747 455 L CB -0.566 41.468 42.059 -0.040 0.000 0.896 455 L HN 0.298 nan 8.230 nan 0.000 0.432 456 T N -5.307 109.233 114.554 -0.023 0.000 3.088 456 T HA -0.066 4.138 4.350 -0.243 0.000 0.259 456 T C 1.411 176.105 174.700 -0.010 0.000 1.122 456 T CA 0.934 63.024 62.100 -0.016 0.000 1.095 456 T CB -0.427 68.423 68.868 -0.029 0.000 0.930 456 T HN 0.406 nan 8.240 nan 0.000 0.508 457 T N -0.721 113.826 114.554 -0.011 0.000 3.134 457 T HA 0.284 4.488 4.350 -0.243 0.000 0.260 457 T C 0.347 175.045 174.700 -0.004 0.000 1.027 457 T CA -0.668 61.425 62.100 -0.012 0.000 0.913 457 T CB -0.288 68.569 68.868 -0.019 0.000 1.046 457 T HN 0.222 nan 8.240 nan 0.000 0.553 458 K N 0.930 121.331 120.400 0.002 0.000 3.096 458 K HA -0.202 3.972 4.320 -0.243 0.000 0.266 458 K C 1.180 177.789 176.600 0.014 0.000 1.043 458 K CA 0.802 57.090 56.287 0.002 0.000 0.758 458 K CB -2.507 29.980 32.500 -0.023 0.000 1.260 458 K HN 1.188 nan 8.250 nan 0.000 0.481 459 G N -0.438 108.383 108.800 0.035 0.000 2.175 459 G HA2 -0.326 3.488 3.960 -0.243 0.000 0.244 459 G HA3 -0.326 3.488 3.960 -0.243 0.000 0.244 459 G C 0.097 175.040 174.900 0.072 0.000 0.982 459 G CA 0.127 45.264 45.100 0.062 0.000 0.641 459 G HN 0.269 nan 8.290 nan 0.000 0.527 460 R N 0.325 120.850 120.500 0.042 0.000 2.587 460 R HA 0.188 4.382 4.340 -0.243 0.000 0.268 460 R C 1.012 177.351 176.300 0.064 0.000 0.978 460 R CA 0.005 56.128 56.100 0.038 0.000 1.097 460 R CB -0.180 30.121 30.300 0.002 0.000 0.917 460 R HN 0.327 nan 8.270 nan 0.000 0.414 461 V N 6.461 126.421 119.914 0.077 0.000 2.599 461 V HA 0.031 4.005 4.120 -0.243 0.000 0.300 461 V C -1.265 174.788 176.094 -0.069 0.000 1.034 461 V CA -0.716 61.632 62.300 0.080 0.000 1.115 461 V CB 0.570 32.456 31.823 0.105 0.000 0.934 461 V HN 0.711 nan 8.190 nan 0.000 0.485 462 P HA 0.145 nan 4.420 nan 0.000 0.274 462 P C -0.788 176.373 177.300 -0.231 0.000 1.256 462 P CA -0.256 62.620 63.100 -0.373 0.000 0.795 462 P CB 0.157 31.465 31.700 -0.653 0.000 1.038 463 Y N -3.033 117.171 120.300 -0.160 0.000 3.027 463 Y HA -0.145 4.255 4.550 -0.249 0.000 0.195 463 Y C -1.770 174.080 175.900 -0.084 0.000 1.381 463 Y CA -0.209 57.829 58.100 -0.103 0.000 1.015 463 Y CB -2.795 35.586 38.460 -0.131 0.000 1.329 463 Y HN 0.351 nan 8.280 nan 0.000 0.462 464 P HA 0.288 nan 4.420 nan 0.000 0.271 464 P C 1.199 178.508 177.300 0.015 0.000 1.220 464 P CA 1.432 64.538 63.100 0.010 0.000 0.768 464 P CB 1.440 33.135 31.700 -0.008 0.000 0.848 465 G N 2.233 111.038 108.800 0.009 0.000 2.205 465 G HA2 -0.270 3.544 3.960 -0.243 0.000 0.261 465 G HA3 -0.270 3.544 3.960 -0.243 0.000 0.261 465 G C 0.060 174.950 174.900 -0.016 0.000 0.980 465 G CA 0.073 45.171 45.100 -0.003 0.000 0.632 465 G HN 0.490 nan 8.290 nan 0.000 0.533 466 M N 0.370 119.963 119.600 -0.010 0.000 2.363 466 M HA 0.683 5.017 4.480 -0.243 0.000 0.343 466 M C 0.234 176.513 176.300 -0.034 0.000 1.165 466 M CA -0.750 54.524 55.300 -0.043 0.000 1.046 466 M CB 2.383 34.939 32.600 -0.073 0.000 1.648 466 M HN -0.003 nan 8.290 nan 0.000 0.452 467 V N 2.283 122.166 119.914 -0.053 0.000 2.975 467 V HA 0.272 4.246 4.120 -0.243 0.000 0.318 467 V C 0.831 176.888 176.094 -0.062 0.000 1.077 467 V CA -0.369 61.908 62.300 -0.037 0.000 1.000 467 V CB 1.876 33.681 31.823 -0.029 0.000 1.066 467 V HN 0.911 nan 8.190 nan 0.000 0.452 468 N N 1.943 120.619 118.700 -0.040 0.000 2.069 468 N HA -0.216 4.378 4.740 -0.243 0.000 0.196 468 N C 1.676 177.129 175.510 -0.095 0.000 1.024 468 N CA 2.054 55.071 53.050 -0.055 0.000 0.869 468 N CB -0.548 37.930 38.487 -0.016 0.000 1.035 468 N HN 0.584 nan 8.380 nan 0.000 0.434 469 R N 0.813 121.266 120.500 -0.079 0.000 2.081 469 R HA -0.085 4.109 4.340 -0.243 0.000 0.235 469 R C 2.405 178.635 176.300 -0.117 0.000 1.131 469 R CA 1.949 57.996 56.100 -0.089 0.000 0.960 469 R CB -0.634 29.626 30.300 -0.066 0.000 0.856 469 R HN 0.485 nan 8.270 nan 0.000 0.436 470 E N -0.428 119.697 120.200 -0.125 0.000 2.150 470 E HA -0.076 4.128 4.350 -0.243 0.000 0.193 470 E C 1.972 178.437 176.600 -0.224 0.000 0.985 470 E CA 1.479 57.786 56.400 -0.156 0.000 0.814 470 E CB -0.702 28.910 29.700 -0.147 0.000 0.752 470 E HN 0.225 nan 8.360 nan 0.000 0.466 471 V N 0.106 119.859 119.914 -0.269 0.000 2.323 471 V HA -0.150 3.824 4.120 -0.243 0.000 0.244 471 V C 2.587 178.473 176.094 -0.347 0.000 1.041 471 V CA 1.586 63.623 62.300 -0.438 0.000 1.025 471 V CB -0.343 31.141 31.823 -0.565 0.000 0.656 471 V HN 0.519 nan 8.190 nan 0.000 0.451 472 L N 0.470 121.547 121.223 -0.244 0.000 1.989 472 L HA -0.197 3.997 4.340 -0.243 0.000 0.211 472 L C 2.130 178.906 176.870 -0.155 0.000 1.071 472 L CA 2.211 56.937 54.840 -0.191 0.000 0.749 472 L CB -0.809 41.157 42.059 -0.156 0.000 0.890 472 L HN 0.320 nan 8.230 nan 0.000 0.431 473 D N -1.093 119.223 120.400 -0.140 0.000 2.097 473 D HA -0.179 4.315 4.640 -0.243 0.000 0.195 473 D C 2.231 178.471 176.300 -0.101 0.000 0.989 473 D CA 1.087 55.023 54.000 -0.107 0.000 0.827 473 D CB -0.207 40.535 40.800 -0.095 0.000 0.966 473 D HN 0.380 nan 8.370 nan 0.000 0.456 474 Q N 0.246 119.961 119.800 -0.141 0.000 2.167 474 Q HA -0.039 4.155 4.340 -0.243 0.000 0.202 474 Q C 2.461 178.458 176.000 -0.003 0.000 0.970 474 Q CA 0.411 56.145 55.803 -0.115 0.000 0.855 474 Q CB -0.295 28.274 28.738 -0.280 0.000 0.911 474 Q HN 0.227 nan 8.270 nan 0.000 0.438 475 V N 1.527 121.414 119.914 -0.044 0.000 2.307 475 V HA -0.199 3.775 4.120 -0.243 0.000 0.245 475 V C 2.276 178.397 176.094 0.044 0.000 1.045 475 V CA 1.472 63.796 62.300 0.040 0.000 1.024 475 V CB -0.408 31.410 31.823 -0.009 0.000 0.651 475 V HN 0.282 nan 8.190 nan 0.000 0.449 476 E N 0.651 120.839 120.200 -0.020 0.000 2.147 476 E HA -0.267 3.937 4.350 -0.243 0.000 0.199 476 E C 2.331 178.941 176.600 0.018 0.000 1.005 476 E CA 2.095 58.486 56.400 -0.015 0.000 0.810 476 E CB -0.258 29.415 29.700 -0.045 0.000 0.736 476 E HN 0.661 nan 8.360 nan 0.000 0.460 477 R N 0.249 120.763 120.500 0.023 0.000 2.319 477 R HA 0.174 4.368 4.340 -0.243 0.000 0.204 477 R C 1.710 178.053 176.300 0.072 0.000 0.954 477 R CA 1.288 57.412 56.100 0.039 0.000 1.066 477 R CB -0.770 29.544 30.300 0.024 0.000 0.991 477 R HN 0.357 nan 8.270 nan 0.000 0.486 478 G N -1.823 107.033 108.800 0.095 0.000 2.176 478 G HA2 -0.281 3.533 3.960 -0.243 0.000 0.232 478 G HA3 -0.281 3.533 3.960 -0.243 0.000 0.232 478 G C 0.168 175.144 174.900 0.128 0.000 0.986 478 G CA 0.136 45.299 45.100 0.106 0.000 0.643 478 G HN 0.866 nan 8.290 nan 0.000 0.522 479 Y N 2.824 123.142 120.300 0.030 0.000 2.610 479 Y HA 0.551 4.954 4.550 -0.246 0.000 0.332 479 Y C 0.600 176.526 175.900 0.044 0.000 1.201 479 Y CA 0.046 58.167 58.100 0.034 0.000 1.465 479 Y CB 0.495 38.963 38.460 0.013 0.000 1.283 479 Y HN 0.202 nan 8.280 nan 0.000 0.563 480 R N 6.466 126.542 120.500 -0.707 0.000 2.673 480 R HA 0.292 4.486 4.340 -0.243 0.000 0.281 480 R C -0.878 174.973 176.300 -0.748 0.000 0.991 480 R CA -1.125 54.664 56.100 -0.519 0.000 0.896 480 R CB 1.803 32.032 30.300 -0.119 0.000 1.201 480 R HN 0.876 nan 8.270 nan 0.000 0.457 481 M N 4.490 123.774 119.600 -0.527 0.000 2.255 481 M HA -0.001 4.333 4.480 -0.243 0.000 0.356 481 M C -1.615 174.649 176.300 -0.059 0.000 1.338 481 M CA -0.265 54.855 55.300 -0.299 0.000 0.962 481 M CB -0.006 32.372 32.600 -0.370 0.000 1.877 481 M HN 0.165 nan 8.290 nan 0.000 0.463 482 P HA 0.016 nan 4.420 nan 0.000 0.275 482 P C -0.533 176.420 177.300 -0.579 0.000 1.266 482 P CA -0.623 62.337 63.100 -0.234 0.000 0.793 482 P CB 0.438 32.052 31.700 -0.142 0.000 1.074 483 C N 2.180 120.961 119.300 -0.866 0.000 2.601 483 C HA 0.122 4.436 4.460 -0.243 0.000 0.405 483 C C -1.831 172.974 174.990 -0.308 0.000 1.441 483 C CA -0.853 57.726 59.018 -0.732 0.000 1.555 483 C CB -1.917 25.595 27.740 -0.379 0.000 2.450 483 C HN 0.389 nan 8.230 nan 0.000 0.614 484 P HA 0.164 nan 4.420 nan 0.000 0.267 484 P C -2.441 174.818 177.300 -0.068 0.000 1.200 484 P CA -0.545 62.491 63.100 -0.106 0.000 0.772 484 P CB -0.147 31.511 31.700 -0.071 0.000 0.855 485 P HA -0.080 nan 4.420 nan 0.000 0.260 485 P C 0.282 177.580 177.300 -0.004 0.000 1.172 485 P CA 0.892 63.978 63.100 -0.024 0.000 0.760 485 P CB -0.040 31.648 31.700 -0.020 0.000 0.773 486 E N -1.369 118.836 120.200 0.008 0.000 4.129 486 E HA -0.271 3.933 4.350 -0.243 0.000 0.360 486 E C 0.334 176.973 176.600 0.066 0.000 0.598 486 E CA 0.651 57.074 56.400 0.037 0.000 1.308 486 E CB -1.674 28.052 29.700 0.044 0.000 1.777 486 E HN 0.568 nan 8.360 nan 0.000 0.397 487 C N 2.723 122.049 119.300 0.044 0.000 2.648 487 C HA 0.270 4.584 4.460 -0.243 0.000 0.419 487 C C -1.916 173.124 174.990 0.083 0.000 1.352 487 C CA -1.250 57.804 59.018 0.060 0.000 1.816 487 C CB -0.284 27.465 27.740 0.015 0.000 2.598 487 C HN 0.051 nan 8.230 nan 0.000 0.598 488 P HA 0.261 nan 4.420 nan 0.000 0.268 488 P C 0.722 178.106 177.300 0.141 0.000 1.205 488 P CA 0.820 64.011 63.100 0.152 0.000 0.771 488 P CB 0.422 32.257 31.700 0.226 0.000 0.858 489 E N 1.693 121.966 120.200 0.121 0.000 2.130 489 E HA -0.262 3.942 4.350 -0.243 0.000 0.196 489 E C 1.899 178.577 176.600 0.131 0.000 0.998 489 E CA 2.317 58.792 56.400 0.127 0.000 0.806 489 E CB -1.566 28.189 29.700 0.092 0.000 0.738 489 E HN 0.609 nan 8.360 nan 0.000 0.459 490 S N -0.174 115.618 115.700 0.152 0.000 2.402 490 S HA -0.024 4.300 4.470 -0.243 0.000 0.229 490 S C 2.094 176.850 174.600 0.261 0.000 1.021 490 S CA 1.318 59.637 58.200 0.198 0.000 0.974 490 S CB -0.192 63.136 63.200 0.213 0.000 0.800 490 S HN 0.424 nan 8.310 nan 0.000 0.484 491 L N 1.501 122.873 121.223 0.247 0.000 2.131 491 L HA 0.102 4.295 4.340 -0.243 0.000 0.206 491 L C 2.474 179.340 176.870 -0.006 0.000 1.087 491 L CA 1.779 56.685 54.840 0.111 0.000 0.767 491 L CB -0.911 41.149 42.059 0.003 0.000 0.917 491 L HN 0.522 nan 8.230 nan 0.000 0.441 492 H N -1.299 117.728 119.070 -0.072 0.000 2.423 492 H HA -0.181 4.228 4.556 -0.245 0.000 0.297 492 H C 1.644 176.851 175.328 -0.201 0.000 1.075 492 H CA 1.525 57.489 56.048 -0.141 0.000 1.342 492 H CB 0.310 30.029 29.762 -0.072 0.000 1.395 492 H HN 0.539 nan 8.280 nan 0.000 0.530 493 D N 0.314 120.584 120.400 -0.218 0.000 2.144 493 D HA -0.156 4.338 4.640 -0.243 0.000 0.199 493 D C 2.371 178.459 176.300 -0.353 0.000 0.984 493 D CA 0.652 54.485 54.000 -0.279 0.000 0.834 493 D CB -0.202 40.533 40.800 -0.109 0.000 0.955 493 D HN 0.327 nan 8.370 nan 0.000 0.465 494 L N -0.193 120.838 121.223 -0.321 0.000 2.131 494 L HA -0.047 4.147 4.340 -0.243 0.000 0.210 494 L C 2.255 178.803 176.870 -0.537 0.000 1.092 494 L CA 1.325 55.913 54.840 -0.420 0.000 0.759 494 L CB -0.295 41.506 42.059 -0.430 0.000 0.903 494 L HN 0.177 nan 8.230 nan 0.000 0.435 495 M N -2.314 116.882 119.600 -0.674 0.000 2.099 495 M HA -0.252 4.082 4.480 -0.243 0.000 0.262 495 M C 2.397 177.757 176.300 -1.567 0.000 1.067 495 M CA 1.788 56.372 55.300 -1.192 0.000 1.124 495 M CB -0.627 31.285 32.600 -1.146 0.000 1.353 495 M HN 0.345 nan 8.290 nan 0.000 0.410 496 C N 0.463 119.139 119.300 -1.040 0.000 2.413 496 C HA -0.167 4.147 4.460 -0.243 0.000 0.276 496 C C 2.678 177.418 174.990 -0.415 0.000 1.248 496 C CA 0.929 59.585 59.018 -0.602 0.000 1.742 496 C CB -1.241 26.233 27.740 -0.444 0.000 2.017 496 C HN 0.571 nan 8.230 nan 0.000 0.481 497 Q N -0.493 119.065 119.800 -0.404 0.000 2.077 497 Q HA -0.264 3.930 4.340 -0.243 0.000 0.206 497 Q C 2.317 178.135 176.000 -0.303 0.000 0.989 497 Q CA 2.063 57.683 55.803 -0.305 0.000 0.853 497 Q CB -0.524 28.028 28.738 -0.310 0.000 0.907 497 Q HN 0.710 nan 8.270 nan 0.000 0.418 498 C N -0.490 118.535 119.300 -0.458 0.000 2.410 498 C HA -0.130 4.184 4.460 -0.243 0.000 0.281 498 C C 1.369 176.186 174.990 -0.290 0.000 1.318 498 C CA 0.225 59.001 59.018 -0.403 0.000 1.776 498 C CB -0.861 26.553 27.740 -0.544 0.000 1.942 498 C HN 0.618 nan 8.230 nan 0.000 0.508 499 W N 0.853 121.910 121.300 -0.405 0.000 3.223 499 W HA 0.342 4.848 4.660 -0.256 0.000 0.389 499 W C 0.747 177.192 176.519 -0.124 0.000 1.118 499 W CA -0.969 55.976 57.345 -0.666 0.000 1.902 499 W CB -1.061 27.848 29.460 -0.918 0.000 1.094 499 W HN 0.284 nan 8.180 nan 0.000 0.666 500 R N 1.365 121.957 120.500 0.154 0.000 2.585 500 R HA -0.051 4.143 4.340 -0.243 0.000 0.275 500 R C 1.781 178.253 176.300 0.287 0.000 1.018 500 R CA 0.369 56.567 56.100 0.164 0.000 1.072 500 R CB 0.833 31.167 30.300 0.057 0.000 0.953 500 R HN -0.034 nan 8.270 nan 0.000 0.419 501 K N 2.280 122.811 120.400 0.218 0.000 2.074 501 K HA -0.193 3.981 4.320 -0.243 0.000 0.209 501 K C 0.135 176.808 176.600 0.122 0.000 1.048 501 K CA 2.022 58.417 56.287 0.180 0.000 0.926 501 K CB -0.143 32.426 32.500 0.115 0.000 0.713 501 K HN 0.828 nan 8.250 nan 0.000 0.444 502 D N 1.346 121.800 120.400 0.090 0.000 2.365 502 D HA 0.132 4.626 4.640 -0.243 0.000 0.237 502 D C -2.027 174.310 176.300 0.061 0.000 1.190 502 D CA -1.816 52.218 54.000 0.056 0.000 0.867 502 D CB 0.720 41.538 40.800 0.030 0.000 1.050 502 D HN 0.039 nan 8.370 nan 0.000 0.491 503 P HA -0.207 nan 4.420 nan 0.000 0.218 503 P C 1.178 178.499 177.300 0.035 0.000 1.150 503 P CA 1.068 64.207 63.100 0.065 0.000 0.841 503 P CB 0.453 32.178 31.700 0.042 0.000 0.784 504 E N -0.937 119.273 120.200 0.016 0.000 2.152 504 E HA -0.144 4.060 4.350 -0.243 0.000 0.192 504 E C 1.759 178.344 176.600 -0.026 0.000 0.983 504 E CA 0.837 57.234 56.400 -0.004 0.000 0.818 504 E CB -0.364 29.332 29.700 -0.006 0.000 0.758 504 E HN 0.226 nan 8.360 nan 0.000 0.467 505 E N 0.127 120.313 120.200 -0.023 0.000 2.435 505 E HA 0.004 4.208 4.350 -0.243 0.000 0.195 505 E C 0.240 176.790 176.600 -0.084 0.000 1.029 505 E CA 0.152 56.521 56.400 -0.052 0.000 0.865 505 E CB 0.029 29.707 29.700 -0.037 0.000 0.833 505 E HN 0.053 nan 8.360 nan 0.000 0.510 506 R N 2.128 122.595 120.500 -0.055 0.000 2.570 506 R HA 0.040 4.234 4.340 -0.243 0.000 0.277 506 R C -2.079 174.126 176.300 -0.159 0.000 1.039 506 R CA -0.779 55.267 56.100 -0.091 0.000 1.065 506 R CB 0.007 30.296 30.300 -0.019 0.000 0.964 506 R HN 0.003 nan 8.270 nan 0.000 0.428 507 P HA 0.035 nan 4.420 nan 0.000 0.274 507 P C -0.590 176.575 177.300 -0.224 0.000 1.256 507 P CA -0.427 62.512 63.100 -0.267 0.000 0.795 507 P CB 0.439 31.936 31.700 -0.337 0.000 1.038 508 T N -2.583 111.888 114.554 -0.138 0.000 2.828 508 T HA 0.204 4.408 4.350 -0.243 0.000 0.290 508 T C 0.950 175.550 174.700 -0.168 0.000 1.019 508 T CA -0.172 61.860 62.100 -0.113 0.000 1.031 508 T CB -0.174 68.699 68.868 0.010 0.000 1.001 508 T HN 0.090 nan 8.240 nan 0.000 0.531 509 F N 0.105 120.022 119.950 -0.055 0.000 2.451 509 F HA 0.103 4.494 4.527 -0.227 0.000 0.299 509 F C 2.487 178.231 175.800 -0.093 0.000 1.101 509 F CA 0.920 58.830 58.000 -0.150 0.000 1.436 509 F CB -0.372 38.527 39.000 -0.168 0.000 1.074 509 F HN 0.841 nan 8.300 nan 0.000 0.553 510 E N -0.752 119.524 120.200 0.127 0.000 2.086 510 E HA -0.217 3.987 4.350 -0.243 0.000 0.190 510 E C 2.177 178.833 176.600 0.093 0.000 0.975 510 E CA 0.630 57.091 56.400 0.101 0.000 0.813 510 E CB -0.442 29.316 29.700 0.096 0.000 0.768 510 E HN 0.445 nan 8.360 nan 0.000 0.457 511 Y N 1.912 122.208 120.300 -0.007 0.000 2.030 511 Y HA -0.287 4.115 4.550 -0.247 0.000 0.274 511 Y C 2.150 178.059 175.900 0.015 0.000 1.153 511 Y CA 2.227 60.323 58.100 -0.007 0.000 1.115 511 Y CB -0.526 37.898 38.460 -0.060 0.000 0.969 511 Y HN 0.011 nan 8.280 nan 0.000 0.488 512 L N 0.368 121.603 121.223 0.020 0.000 2.010 512 L HA -0.393 3.801 4.340 -0.243 0.000 0.219 512 L C 2.760 179.635 176.870 0.009 0.000 1.077 512 L CA 2.254 57.070 54.840 -0.040 0.000 0.773 512 L CB -1.004 40.957 42.059 -0.164 0.000 0.892 512 L HN 0.430 nan 8.230 nan 0.000 0.436 513 Q N -0.139 119.666 119.800 0.008 0.000 2.096 513 Q HA -0.252 3.942 4.340 -0.243 0.000 0.204 513 Q C 2.189 178.213 176.000 0.040 0.000 0.982 513 Q CA 2.062 57.889 55.803 0.040 0.000 0.850 513 Q CB -0.123 28.641 28.738 0.043 0.000 0.901 513 Q HN 0.522 nan 8.270 nan 0.000 0.422 514 A N 0.069 122.888 122.820 -0.001 0.000 1.898 514 A HA -0.094 4.080 4.320 -0.243 0.000 0.214 514 A C 1.819 179.388 177.584 -0.025 0.000 1.183 514 A CA 0.946 52.973 52.037 -0.017 0.000 0.622 514 A CB -0.820 18.158 19.000 -0.037 0.000 0.824 514 A HN 0.649 nan 8.150 nan 0.000 0.444 515 F N 0.380 120.169 119.950 -0.269 0.000 2.234 515 F HA -0.015 4.365 4.527 -0.245 0.000 0.299 515 F C 1.655 177.418 175.800 -0.061 0.000 1.087 515 F CA 1.235 59.085 58.000 -0.249 0.000 1.340 515 F CB -0.126 38.589 39.000 -0.477 0.000 1.031 515 F HN 0.120 nan 8.300 nan 0.000 0.500 516 L N -0.075 121.243 121.223 0.158 0.000 2.095 516 L HA -0.088 4.106 4.340 -0.243 0.000 0.204 516 L C 2.371 179.266 176.870 0.040 0.000 1.080 516 L CA 1.182 56.081 54.840 0.099 0.000 0.759 516 L CB -0.636 41.521 42.059 0.163 0.000 0.914 516 L HN 0.067 nan 8.230 nan 0.000 0.439 517 E N 0.021 120.249 120.200 0.047 0.000 2.153 517 E HA -0.218 3.986 4.350 -0.243 0.000 0.194 517 E C 0.872 177.496 176.600 0.039 0.000 0.988 517 E CA 1.192 57.624 56.400 0.054 0.000 0.811 517 E CB 0.075 29.802 29.700 0.044 0.000 0.746 517 E HN 0.433 nan 8.360 nan 0.000 0.466 518 D N -1.087 119.297 120.400 -0.028 0.000 2.369 518 D HA -0.024 4.470 4.640 -0.243 0.000 0.211 518 D C 1.035 177.242 176.300 -0.156 0.000 1.077 518 D CA -0.080 53.879 54.000 -0.068 0.000 0.842 518 D CB -0.026 40.714 40.800 -0.100 0.000 0.947 518 D HN 0.131 nan 8.370 nan 0.000 0.509 519 Y N 0.854 120.934 120.300 -0.366 0.000 2.062 519 Y HA -0.334 4.072 4.550 -0.239 0.000 0.276 519 Y C 1.459 177.014 175.900 -0.574 0.000 1.189 519 Y CA 1.815 59.520 58.100 -0.658 0.000 1.130 519 Y CB -0.442 37.540 38.460 -0.798 0.000 0.959 519 Y HN -0.073 nan 8.280 nan 0.000 0.499 520 F N -1.397 118.473 119.950 -0.133 0.000 2.748 520 F HA -0.038 4.341 4.527 -0.246 0.000 0.299 520 F C 2.123 177.840 175.800 -0.138 0.000 1.154 520 F CA 1.263 59.169 58.000 -0.155 0.000 1.446 520 F CB -0.360 38.607 39.000 -0.054 0.000 1.112 520 F HN -0.039 nan 8.300 nan 0.000 0.584 521 T N -2.342 112.194 114.554 -0.030 0.000 3.021 521 T HA -0.025 4.179 4.350 -0.243 0.000 0.245 521 T C 2.014 176.642 174.700 -0.119 0.000 1.028 521 T CA 1.038 63.109 62.100 -0.048 0.000 1.139 521 T CB -0.070 68.784 68.868 -0.023 0.000 0.884 521 T HN 0.031 nan 8.240 nan 0.000 0.457 522 S N 0.750 116.334 115.700 -0.193 0.000 2.503 522 S HA 0.082 4.406 4.470 -0.243 0.000 0.217 522 S C 1.724 176.166 174.600 -0.265 0.000 0.999 522 S CA 0.578 58.659 58.200 -0.198 0.000 0.914 522 S CB 0.090 63.178 63.200 -0.188 0.000 0.782 522 S HN 0.480 nan 8.310 nan 0.000 0.520 523 T N 0.184 114.475 114.554 -0.439 0.000 3.177 523 T HA 0.195 4.398 4.350 -0.243 0.000 0.262 523 T C 0.004 174.384 174.700 -0.534 0.000 0.959 523 T CA -0.042 61.744 62.100 -0.523 0.000 0.996 523 T CB 0.436 68.779 68.868 -0.876 0.000 1.185 523 T HN 0.024 nan 8.240 nan 0.000 0.486 524 E N 1.943 121.737 120.200 -0.676 0.000 3.651 524 E HA 0.226 4.429 4.350 -0.243 0.000 0.220 524 E C -2.192 174.342 176.600 -0.110 0.000 1.222 524 E CA -1.503 54.667 56.400 -0.383 0.000 1.114 524 E CB 1.464 30.875 29.700 -0.482 0.000 1.278 524 E HN 0.284 nan 8.360 nan 0.000 0.412 525 P HA -0.104 nan 4.420 nan 0.000 0.223 525 P C 0.849 178.196 177.300 0.079 0.000 1.151 525 P CA 1.006 64.116 63.100 0.017 0.000 0.787 525 P CB 0.298 31.987 31.700 -0.018 0.000 0.788 526 Q N -0.611 119.231 119.800 0.070 0.000 2.225 526 Q HA 0.142 4.336 4.340 -0.243 0.000 0.259 526 Q C -0.079 175.984 176.000 0.104 0.000 0.872 526 Q CA -0.867 54.976 55.803 0.067 0.000 1.042 526 Q CB -1.396 27.357 28.738 0.024 0.000 1.142 526 Q HN 0.377 nan 8.270 nan 0.000 0.463 527 Y N 0.878 121.230 120.300 0.087 0.000 2.411 527 Y HA 0.423 4.829 4.550 -0.241 0.000 0.333 527 Y C 0.078 176.032 175.900 0.090 0.000 1.186 527 Y CA 0.147 58.329 58.100 0.137 0.000 1.381 527 Y CB 0.939 39.596 38.460 0.328 0.000 1.273 527 Y HN 0.382 nan 8.280 nan 0.000 0.546 528 Q N 7.113 126.336 119.800 -0.963 0.000 2.305 528 Q HA 0.370 4.564 4.340 -0.243 0.000 0.271 528 Q C -2.563 172.863 176.000 -0.957 0.000 1.046 528 Q CA -2.398 52.932 55.803 -0.788 0.000 0.798 528 Q CB 2.165 30.714 28.738 -0.315 0.000 1.286 528 Q HN 0.544 nan 8.270 nan 0.000 0.435 529 P HA 0.037 nan 4.420 nan 0.000 0.266 529 P C -0.472 176.761 177.300 -0.112 0.000 1.195 529 P CA 0.199 63.185 63.100 -0.189 0.000 0.768 529 P CB 0.795 32.479 31.700 -0.026 0.000 0.838 530 G N 0.312 109.101 108.800 -0.018 0.000 3.075 530 G HA2 0.498 4.312 3.960 -0.243 0.000 0.253 530 G HA3 0.498 4.312 3.960 -0.243 0.000 0.253 530 G C 0.989 175.896 174.900 0.011 0.000 1.353 530 G CA 0.144 45.240 45.100 -0.007 0.000 1.051 530 G HN 0.380 nan 8.290 nan 0.000 0.553 531 E N -0.498 119.706 120.200 0.006 0.000 2.077 531 E HA -0.122 4.082 4.350 -0.243 0.000 0.193 531 E C 1.791 178.394 176.600 0.005 0.000 0.989 531 E CA 1.841 58.242 56.400 0.002 0.000 0.800 531 E CB -0.522 29.174 29.700 -0.006 0.000 0.746 531 E HN 0.522 nan 8.360 nan 0.000 0.452 532 N N -1.634 117.075 118.700 0.014 0.000 2.397 532 N HA 0.253 4.847 4.740 -0.243 0.000 0.190 532 N C 0.391 175.926 175.510 0.042 0.000 1.099 532 N CA 0.128 53.185 53.050 0.012 0.000 0.876 532 N CB 1.113 39.599 38.487 -0.001 0.000 1.143 532 N HN 0.275 nan 8.380 nan 0.000 0.468 533 L N 0.000 121.271 121.223 0.079 0.000 2.949 533 L HA 0.000 4.194 4.340 -0.243 0.000 0.249 533 L CA 0.000 54.924 54.840 0.140 0.000 0.813 533 L CB 0.000 42.136 42.059 0.129 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502