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 3dqw_1_A DATA FIRST_RESID 255 DATA SEQUENCE LAKDAWEIPR ESLRLEVKLG QGCFGEVWMG TWNGTTRVAI KTLKPGTMSP DATA SEQUENCE EAFLQEAQVM KKLRHEKLVQ LYAVVSEEPI YIVIEYMSKG SLLDFLKGEM DATA SEQUENCE GKYLRLPQLV DMAAQIASGM AYVERMNYVH RDLRAANILV GENLVCKVAD DATA SEQUENCE FGLARLIEDN EXTARQGAKF 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 54.846 54.840 0.011 0.000 0.813 255 L CB 0.000 42.064 42.059 0.008 0.000 0.961 256 A N 2.010 124.843 122.820 0.021 0.000 2.409 256 A HA 0.503 4.821 4.320 -0.002 0.000 0.262 256 A C -0.192 177.416 177.584 0.040 0.000 1.113 256 A CA 0.298 52.352 52.037 0.028 0.000 0.790 256 A CB 0.218 19.235 19.000 0.028 0.000 1.046 256 A HN 0.170 nan 8.150 nan 0.000 0.496 257 K N 1.360 121.788 120.400 0.045 0.000 2.118 257 K HA 0.493 4.812 4.320 -0.002 0.000 0.254 257 K C -0.810 175.836 176.600 0.077 0.000 0.961 257 K CA -0.703 55.622 56.287 0.064 0.000 0.876 257 K CB 1.311 33.845 32.500 0.056 0.000 1.077 257 K HN 0.889 nan 8.250 nan 0.000 0.440 258 D N -0.333 120.136 120.400 0.114 0.000 2.846 258 D HA 0.244 4.883 4.640 -0.002 0.000 0.273 258 D C -0.037 176.333 176.300 0.117 0.000 1.145 258 D CA -0.787 53.287 54.000 0.122 0.000 1.091 258 D CB 0.148 41.053 40.800 0.175 0.000 1.364 258 D HN 0.330 nan 8.370 nan 0.000 0.613 259 A N -1.219 121.640 122.820 0.064 0.000 2.276 259 A HA 0.145 4.464 4.320 -0.002 0.000 0.212 259 A C 0.787 178.324 177.584 -0.078 0.000 1.230 259 A CA -0.207 51.812 52.037 -0.031 0.000 0.844 259 A CB -1.120 17.813 19.000 -0.112 0.000 0.860 259 A HN 0.528 nan 8.150 nan 0.000 0.486 260 W N -0.111 121.213 121.300 0.041 0.000 3.003 260 W HA 0.229 4.888 4.660 -0.002 0.000 0.257 260 W C 0.818 177.363 176.519 0.042 0.000 1.308 260 W CA -0.021 57.349 57.345 0.042 0.000 1.529 260 W CB 0.322 29.797 29.460 0.024 0.000 1.115 260 W HN 0.279 nan 8.180 nan 0.000 0.659 261 E N 1.945 122.282 120.200 0.229 0.000 2.384 261 E HA 0.212 4.561 4.350 -0.002 0.000 0.266 261 E C -0.124 176.561 176.600 0.141 0.000 1.012 261 E CA 0.127 56.622 56.400 0.159 0.000 0.901 261 E CB 0.168 29.937 29.700 0.114 0.000 0.967 261 E HN 0.231 nan 8.360 nan 0.000 0.435 262 I N 0.593 121.246 120.570 0.138 0.000 2.934 262 I HA 0.676 4.844 4.170 -0.002 0.000 0.306 262 I C -2.462 173.732 176.117 0.129 0.000 1.110 262 I CA -3.063 58.329 61.300 0.154 0.000 1.019 262 I CB 2.242 40.369 38.000 0.212 0.000 1.227 262 I HN 0.288 nan 8.210 nan 0.000 0.434 263 P HA 0.248 nan 4.420 nan 0.000 0.276 263 P C 0.129 177.504 177.300 0.125 0.000 1.235 263 P CA -0.527 62.635 63.100 0.104 0.000 0.772 263 P CB 0.826 32.581 31.700 0.091 0.000 0.871 264 R N 2.310 122.876 120.500 0.109 0.000 2.127 264 R HA -0.191 4.148 4.340 -0.002 0.000 0.238 264 R C 0.708 177.087 176.300 0.132 0.000 1.134 264 R CA 1.532 57.722 56.100 0.150 0.000 0.975 264 R CB -0.725 29.646 30.300 0.119 0.000 0.865 264 R HN 0.287 nan 8.270 nan 0.000 0.447 265 E N 1.435 121.693 120.200 0.096 0.000 2.333 265 E HA -0.115 4.234 4.350 -0.002 0.000 0.198 265 E C 1.783 178.438 176.600 0.093 0.000 1.007 265 E CA 1.497 57.943 56.400 0.077 0.000 0.845 265 E CB 0.066 29.798 29.700 0.054 0.000 0.766 265 E HN 0.597 nan 8.360 nan 0.000 0.507 266 S N -0.499 115.283 115.700 0.136 0.000 2.603 266 S HA 0.084 4.553 4.470 -0.002 0.000 0.220 266 S C 0.539 175.282 174.600 0.238 0.000 0.967 266 S CA -0.115 58.196 58.200 0.184 0.000 0.920 266 S CB -0.073 63.284 63.200 0.261 0.000 0.773 266 S HN 0.041 nan 8.310 nan 0.000 0.529 267 L N 1.272 122.593 121.223 0.164 0.000 2.334 267 L HA 0.628 4.967 4.340 -0.002 0.000 0.273 267 L C 0.025 176.916 176.870 0.036 0.000 1.013 267 L CA -0.878 54.029 54.840 0.111 0.000 0.816 267 L CB 1.785 43.857 42.059 0.021 0.000 1.278 267 L HN 0.092 nan 8.230 nan 0.000 0.431 268 R N 2.358 122.866 120.500 0.013 0.000 2.483 268 R HA 0.514 4.852 4.340 -0.002 0.000 0.303 268 R C -1.727 174.535 176.300 -0.063 0.000 0.987 268 R CA -0.775 55.308 56.100 -0.029 0.000 0.881 268 R CB 1.161 31.462 30.300 0.002 0.000 1.177 268 R HN 0.415 nan 8.270 nan 0.000 0.451 269 L N 4.486 125.610 121.223 -0.164 0.000 2.313 269 L HA 0.248 4.587 4.340 -0.002 0.000 0.282 269 L C 0.827 177.681 176.870 -0.026 0.000 1.092 269 L CA 0.682 55.404 54.840 -0.196 0.000 0.831 269 L CB 1.373 43.033 42.059 -0.664 0.000 1.159 269 L HN 0.791 nan 8.230 nan 0.000 0.442 270 E N 1.847 122.165 120.200 0.197 0.000 2.306 270 E HA 0.235 4.583 4.350 -0.002 0.000 0.201 270 E C -0.589 176.231 176.600 0.366 0.000 0.874 270 E CA 0.198 56.727 56.400 0.216 0.000 0.972 270 E CB 0.818 30.582 29.700 0.107 0.000 0.957 270 E HN 0.315 nan 8.360 nan 0.000 0.492 271 V N 1.774 121.927 119.914 0.398 0.000 2.686 271 V HA 0.216 4.335 4.120 -0.002 0.000 0.306 271 V C -0.692 175.268 176.094 -0.222 0.000 1.065 271 V CA -1.087 61.289 62.300 0.125 0.000 0.894 271 V CB 2.091 33.936 31.823 0.037 0.000 1.004 271 V HN 0.014 nan 8.190 nan 0.000 0.424 272 K N 3.001 122.897 120.400 -0.841 0.000 2.349 272 K HA 0.466 4.784 4.320 -0.002 0.000 0.288 272 K C 0.247 176.529 176.600 -0.530 0.000 1.058 272 K CA -0.264 55.258 56.287 -1.276 0.000 0.953 272 K CB 0.735 32.427 32.500 -1.347 0.000 0.997 272 K HN 0.674 nan 8.250 nan 0.000 0.477 273 L N 2.650 123.645 121.223 -0.380 0.000 2.515 273 L HA 0.312 4.651 4.340 -0.002 0.000 0.223 273 L C 0.937 177.728 176.870 -0.132 0.000 1.079 273 L CA -0.035 54.713 54.840 -0.154 0.000 0.857 273 L CB 0.745 42.788 42.059 -0.027 0.000 1.050 273 L HN 0.827 nan 8.230 nan 0.000 0.476 274 G N -0.575 108.121 108.800 -0.175 0.000 2.466 274 G HA2 0.427 4.385 3.960 -0.002 0.000 0.291 274 G HA3 0.427 4.385 3.960 -0.002 0.000 0.291 274 G C -2.212 172.638 174.900 -0.084 0.000 1.460 274 G CA -0.336 44.703 45.100 -0.101 0.000 0.791 274 G HN -0.146 nan 8.290 nan 0.000 0.505 275 Q N -0.364 119.412 119.800 -0.040 0.000 2.340 275 Q HA 0.672 5.011 4.340 -0.002 0.000 0.276 275 Q C -0.645 175.357 176.000 0.004 0.000 1.048 275 Q CA -0.569 55.232 55.803 -0.004 0.000 0.832 275 Q CB 2.226 30.954 28.738 -0.015 0.000 1.373 275 Q HN 1.280 nan 8.270 nan 0.000 0.409 276 G N -0.203 108.612 108.800 0.025 0.000 2.921 276 G HA2 0.357 4.316 3.960 -0.002 0.000 0.291 276 G HA3 0.357 4.316 3.960 -0.002 0.000 0.291 276 G C 0.545 175.416 174.900 -0.049 0.000 1.370 276 G CA -0.110 44.986 45.100 -0.007 0.000 0.847 276 G HN 0.951 nan 8.290 nan 0.000 0.532 277 C N -2.003 117.192 119.300 -0.175 0.000 2.432 277 C HA 0.223 4.681 4.460 -0.002 0.000 0.282 277 C C 1.776 176.571 174.990 -0.326 0.000 1.388 277 C CA 0.499 59.321 59.018 -0.327 0.000 1.777 277 C CB -1.454 25.951 27.740 -0.558 0.000 1.882 277 C HN 0.328 nan 8.230 nan 0.000 0.520 278 F N 1.687 121.673 119.950 0.060 0.000 2.704 278 F HA 0.519 5.046 4.527 -0.001 0.000 0.304 278 F C 1.498 177.353 175.800 0.090 0.000 1.094 278 F CA 0.400 58.450 58.000 0.084 0.000 1.275 278 F CB -0.002 39.080 39.000 0.136 0.000 1.073 278 F HN 0.591 nan 8.300 nan 0.000 0.586 279 G N -0.366 108.575 108.800 0.234 0.000 2.368 279 G HA2 0.270 4.228 3.960 -0.002 0.000 0.269 279 G HA3 0.270 4.228 3.960 -0.002 0.000 0.269 279 G C -1.420 173.596 174.900 0.194 0.000 1.291 279 G CA -0.910 44.309 45.100 0.197 0.000 0.903 279 G HN -0.007 nan 8.290 nan 0.000 0.483 280 E N -1.655 118.690 120.200 0.242 0.000 2.410 280 E HA 0.662 5.011 4.350 -0.002 0.000 0.269 280 E C -1.268 175.493 176.600 0.268 0.000 0.937 280 E CA -0.947 55.594 56.400 0.235 0.000 0.793 280 E CB 3.066 32.976 29.700 0.350 0.000 1.314 280 E HN 0.364 nan 8.360 nan 0.000 0.447 281 V N 1.310 121.313 119.914 0.149 0.000 2.487 281 V HA 0.403 4.522 4.120 -0.002 0.000 0.298 281 V C -1.361 174.771 176.094 0.063 0.000 1.028 281 V CA -0.798 61.597 62.300 0.158 0.000 0.860 281 V CB 0.801 32.675 31.823 0.086 0.000 0.991 281 V HN 0.586 nan 8.190 nan 0.000 0.427 282 W N 3.648 124.966 121.300 0.030 0.000 2.761 282 W HA 0.705 5.366 4.660 0.002 0.000 0.340 282 W C 0.096 176.629 176.519 0.024 0.000 1.072 282 W CA -0.679 56.674 57.345 0.014 0.000 1.215 282 W CB 1.955 31.395 29.460 -0.033 0.000 1.420 282 W HN 0.419 nan 8.180 nan 0.000 0.519 283 M N 2.732 122.472 119.600 0.233 0.000 2.249 283 M HA 0.694 5.172 4.480 -0.002 0.000 0.351 283 M C 0.196 176.565 176.300 0.116 0.000 1.180 283 M CA 0.490 55.858 55.300 0.113 0.000 1.127 283 M CB 0.596 33.186 32.600 -0.017 0.000 1.546 283 M HN 0.625 nan 8.290 nan 0.000 0.461 284 G N 1.858 110.680 108.800 0.036 0.000 2.706 284 G HA2 0.566 4.525 3.960 -0.002 0.000 0.307 284 G HA3 0.566 4.525 3.960 -0.002 0.000 0.307 284 G C -1.776 173.146 174.900 0.038 0.000 1.307 284 G CA -0.508 44.617 45.100 0.042 0.000 0.790 284 G HN 0.572 nan 8.290 nan 0.000 0.503 285 T N 0.313 114.905 114.554 0.064 0.000 2.848 285 T HA 0.478 4.826 4.350 -0.002 0.000 0.285 285 T C -1.758 173.057 174.700 0.191 0.000 0.995 285 T CA -0.152 62.008 62.100 0.100 0.000 0.970 285 T CB 1.776 70.675 68.868 0.051 0.000 0.976 285 T HN 0.532 nan 8.240 nan 0.000 0.441 286 W N 3.480 124.781 121.300 0.001 0.000 2.529 286 W HA 0.436 5.095 4.660 -0.002 0.000 0.321 286 W C 0.196 176.709 176.519 -0.010 0.000 1.047 286 W CA -1.524 55.825 57.345 0.007 0.000 1.216 286 W CB -0.390 29.088 29.460 0.030 0.000 1.357 286 W HN 0.944 nan 8.180 nan 0.000 0.489 287 N N 3.739 122.422 118.700 -0.030 0.000 2.725 287 N HA -0.221 4.518 4.740 -0.002 0.000 0.249 287 N C 1.068 176.501 175.510 -0.129 0.000 1.103 287 N CA 0.909 53.829 53.050 -0.216 0.000 0.707 287 N CB -1.070 37.064 38.487 -0.588 0.000 1.043 287 N HN 1.118 nan 8.380 nan 0.000 0.553 288 G N -1.167 107.612 108.800 -0.034 0.000 2.225 288 G HA2 -0.400 3.559 3.960 -0.002 0.000 0.272 288 G HA3 -0.400 3.559 3.960 -0.002 0.000 0.272 288 G C 0.689 175.563 174.900 -0.044 0.000 0.996 288 G CA 1.718 46.803 45.100 -0.025 0.000 0.710 288 G HN 0.563 nan 8.290 nan 0.000 0.522 289 T N -1.881 112.629 114.554 -0.073 0.000 3.051 289 T HA 0.323 4.671 4.350 -0.002 0.000 0.254 289 T C 0.784 175.450 174.700 -0.056 0.000 0.916 289 T CA 1.517 63.571 62.100 -0.078 0.000 0.894 289 T CB 0.506 69.300 68.868 -0.124 0.000 1.251 289 T HN 0.308 nan 8.240 nan 0.000 0.517 290 T N 2.541 117.071 114.554 -0.041 0.000 2.771 290 T HA 0.515 4.864 4.350 -0.002 0.000 0.281 290 T C -0.424 174.356 174.700 0.134 0.000 0.982 290 T CA -0.562 61.557 62.100 0.033 0.000 0.978 290 T CB 1.957 70.829 68.868 0.006 0.000 0.930 290 T HN 0.209 nan 8.240 nan 0.000 0.447 291 R N 2.624 123.190 120.500 0.109 0.000 2.389 291 R HA 0.518 4.857 4.340 -0.002 0.000 0.295 291 R C -0.348 176.073 176.300 0.202 0.000 1.075 291 R CA -0.309 55.834 56.100 0.071 0.000 1.005 291 R CB 0.139 30.415 30.300 -0.040 0.000 0.987 291 R HN 0.571 nan 8.270 nan 0.000 0.452 292 V N 0.392 120.405 119.914 0.165 0.000 3.181 292 V HA 0.890 5.008 4.120 -0.002 0.000 0.308 292 V C -0.934 175.277 176.094 0.195 0.000 1.214 292 V CA -1.018 61.449 62.300 0.278 0.000 1.053 292 V CB 1.747 33.759 31.823 0.315 0.000 1.069 292 V HN 0.893 nan 8.190 nan 0.000 0.441 293 A N 2.076 125.029 122.820 0.221 0.000 2.312 293 A HA 0.938 5.257 4.320 -0.002 0.000 0.328 293 A C -0.573 177.071 177.584 0.100 0.000 1.158 293 A CA -0.740 51.412 52.037 0.192 0.000 0.821 293 A CB 0.702 19.817 19.000 0.193 0.000 1.170 293 A HN 0.984 nan 8.150 nan 0.000 0.490 294 I N 1.985 122.622 120.570 0.111 0.000 2.468 294 I HA 0.251 4.419 4.170 -0.002 0.000 0.285 294 I C -0.441 175.765 176.117 0.148 0.000 1.039 294 I CA -0.412 60.921 61.300 0.055 0.000 1.074 294 I CB 1.980 39.920 38.000 -0.100 0.000 1.228 294 I HN 0.594 nan 8.210 nan 0.000 0.436 295 K N 4.755 125.263 120.400 0.180 0.000 2.227 295 K HA 0.441 4.759 4.320 -0.002 0.000 0.280 295 K C 0.124 176.984 176.600 0.435 0.000 1.041 295 K CA -0.457 56.003 56.287 0.290 0.000 0.905 295 K CB 1.470 34.117 32.500 0.246 0.000 1.068 295 K HN 0.661 nan 8.250 nan 0.000 0.470 296 T N -0.066 114.730 114.554 0.403 0.000 2.945 296 T HA 0.447 4.795 4.350 -0.002 0.000 0.286 296 T C -0.537 174.193 174.700 0.050 0.000 1.025 296 T CA -1.053 61.238 62.100 0.319 0.000 1.039 296 T CB 1.024 70.083 68.868 0.317 0.000 1.068 296 T HN 0.301 nan 8.240 nan 0.000 0.497 297 L N 1.907 122.903 121.223 -0.378 0.000 2.280 297 L HA 0.525 4.864 4.340 -0.002 0.000 0.287 297 L C 0.182 176.913 176.870 -0.231 0.000 1.023 297 L CA -0.672 53.776 54.840 -0.654 0.000 0.819 297 L CB 0.847 42.131 42.059 -1.293 0.000 1.212 297 L HN 0.863 nan 8.230 nan 0.000 0.420 298 K N 7.699 128.062 120.400 -0.061 0.000 2.412 298 K HA 0.258 4.577 4.320 -0.002 0.000 0.284 298 K C -2.196 174.389 176.600 -0.025 0.000 1.046 298 K CA -1.402 54.885 56.287 -0.000 0.000 0.999 298 K CB 0.510 33.047 32.500 0.062 0.000 0.941 298 K HN 0.461 nan 8.250 nan 0.000 0.474 299 P HA -0.049 nan 4.420 nan 0.000 0.262 299 P C 0.030 177.325 177.300 -0.009 0.000 1.182 299 P CA 0.601 63.676 63.100 -0.041 0.000 0.761 299 P CB 0.424 32.103 31.700 -0.035 0.000 0.795 300 G N 2.866 111.661 108.800 -0.008 0.000 2.371 300 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.299 300 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.299 300 G C 0.608 175.537 174.900 0.048 0.000 1.014 300 G CA 0.658 45.766 45.100 0.014 0.000 1.097 300 G HN 0.767 nan 8.290 nan 0.000 0.512 301 T N -3.896 110.711 114.554 0.088 0.000 3.105 301 T HA 0.571 4.920 4.350 -0.002 0.000 0.257 301 T C 0.762 175.622 174.700 0.267 0.000 0.949 301 T CA 1.003 63.218 62.100 0.193 0.000 0.959 301 T CB 0.409 69.432 68.868 0.258 0.000 1.205 301 T HN 1.153 nan 8.240 nan 0.000 0.496 302 M N 1.808 121.492 119.600 0.139 0.000 2.550 302 M HA 0.675 5.153 4.480 -0.002 0.000 0.292 302 M C -0.842 175.448 176.300 -0.016 0.000 1.221 302 M CA -0.703 54.595 55.300 -0.002 0.000 0.873 302 M CB 2.468 34.921 32.600 -0.245 0.000 1.727 302 M HN 0.076 nan 8.290 nan 0.000 0.459 303 S N 3.237 118.923 115.700 -0.023 0.000 2.549 303 S HA 0.218 4.687 4.470 -0.002 0.000 0.286 303 S C -1.955 172.648 174.600 0.005 0.000 1.314 303 S CA -0.800 57.393 58.200 -0.012 0.000 1.062 303 S CB 0.556 63.748 63.200 -0.013 0.000 0.865 303 S HN 0.633 nan 8.310 nan 0.000 0.498 304 P HA -0.148 nan 4.420 nan 0.000 0.216 304 P C 1.215 178.553 177.300 0.063 0.000 1.154 304 P CA 1.256 64.365 63.100 0.015 0.000 0.865 304 P CB 0.099 31.789 31.700 -0.016 0.000 0.789 305 E N -0.804 119.413 120.200 0.028 0.000 2.150 305 E HA -0.145 4.203 4.350 -0.002 0.000 0.193 305 E C 1.916 178.523 176.600 0.011 0.000 0.985 305 E CA 0.972 57.383 56.400 0.019 0.000 0.814 305 E CB -0.391 29.311 29.700 0.003 0.000 0.752 305 E HN 0.078 nan 8.360 nan 0.000 0.466 306 A N 0.506 123.328 122.820 0.004 0.000 1.898 306 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 306 A C 1.944 179.510 177.584 -0.031 0.000 1.181 306 A CA 0.998 53.015 52.037 -0.033 0.000 0.620 306 A CB -0.800 18.159 19.000 -0.068 0.000 0.819 306 A HN 0.483 nan 8.150 nan 0.000 0.442 307 F N 0.440 120.311 119.950 -0.132 0.000 2.171 307 F HA -0.093 4.432 4.527 -0.003 0.000 0.300 307 F C 1.704 177.453 175.800 -0.086 0.000 1.090 307 F CA 1.613 59.539 58.000 -0.123 0.000 1.293 307 F CB -0.084 38.860 39.000 -0.094 0.000 1.013 307 F HN 0.119 nan 8.300 nan 0.000 0.486 308 L N -0.120 121.127 121.223 0.040 0.000 2.492 308 L HA -0.071 4.268 4.340 -0.002 0.000 0.223 308 L C 2.220 179.019 176.870 -0.118 0.000 1.132 308 L CA 0.402 55.218 54.840 -0.040 0.000 0.850 308 L CB -0.579 41.509 42.059 0.049 0.000 0.966 308 L HN 0.177 nan 8.230 nan 0.000 0.454 309 Q N 1.254 120.989 119.800 -0.109 0.000 2.152 309 Q HA -0.301 4.038 4.340 -0.002 0.000 0.206 309 Q C 1.945 177.862 176.000 -0.138 0.000 0.985 309 Q CA 2.176 57.917 55.803 -0.103 0.000 0.863 309 Q CB -0.112 28.576 28.738 -0.085 0.000 0.904 309 Q HN 0.543 nan 8.270 nan 0.000 0.422 310 E N -1.087 118.995 120.200 -0.197 0.000 2.110 310 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 310 E C 1.708 178.175 176.600 -0.221 0.000 0.988 310 E CA 1.145 57.426 56.400 -0.198 0.000 0.804 310 E CB -0.296 29.235 29.700 -0.281 0.000 0.745 310 E HN 0.458 nan 8.360 nan 0.000 0.458 311 A N 0.815 123.481 122.820 -0.256 0.000 1.930 311 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 311 A C 2.168 179.549 177.584 -0.338 0.000 1.175 311 A CA 1.235 53.093 52.037 -0.298 0.000 0.627 311 A CB -0.389 18.459 19.000 -0.254 0.000 0.815 311 A HN 0.260 nan 8.150 nan 0.000 0.443 312 Q N -0.131 119.526 119.800 -0.239 0.000 2.061 312 Q HA -0.136 4.203 4.340 -0.002 0.000 0.204 312 Q C 2.346 178.231 176.000 -0.191 0.000 0.984 312 Q CA 1.687 57.373 55.803 -0.194 0.000 0.846 312 Q CB -0.978 27.699 28.738 -0.102 0.000 0.902 312 Q HN 0.468 nan 8.270 nan 0.000 0.421 313 V N 1.281 121.092 119.914 -0.172 0.000 2.287 313 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 313 V C 2.385 178.242 176.094 -0.394 0.000 1.053 313 V CA 1.941 64.119 62.300 -0.202 0.000 1.027 313 V CB -0.561 31.177 31.823 -0.141 0.000 0.646 313 V HN 0.359 nan 8.190 nan 0.000 0.447 314 M N -0.884 118.441 119.600 -0.457 0.000 2.229 314 M HA -0.181 4.298 4.480 -0.002 0.000 0.264 314 M C 2.171 178.201 176.300 -0.451 0.000 1.063 314 M CA 1.633 56.602 55.300 -0.552 0.000 1.114 314 M CB -0.522 31.777 32.600 -0.502 0.000 1.387 314 M HN 0.221 nan 8.290 nan 0.000 0.420 315 K N 0.209 120.318 120.400 -0.486 0.000 2.113 315 K HA -0.151 4.167 4.320 -0.002 0.000 0.208 315 K C 1.955 178.496 176.600 -0.098 0.000 1.047 315 K CA 1.024 57.063 56.287 -0.413 0.000 0.928 315 K CB -0.034 32.217 32.500 -0.414 0.000 0.716 315 K HN 0.208 nan 8.250 nan 0.000 0.446 316 K N 0.288 120.601 120.400 -0.145 0.000 2.202 316 K HA 0.106 4.425 4.320 -0.002 0.000 0.201 316 K C 0.759 177.304 176.600 -0.091 0.000 1.051 316 K CA 0.513 56.758 56.287 -0.070 0.000 0.977 316 K CB 0.248 32.717 32.500 -0.051 0.000 0.792 316 K HN 0.115 nan 8.250 nan 0.000 0.469 317 L N 3.487 124.573 121.223 -0.229 0.000 2.270 317 L HA 0.262 4.601 4.340 -0.002 0.000 0.286 317 L C -0.209 176.632 176.870 -0.049 0.000 1.059 317 L CA -0.296 54.497 54.840 -0.080 0.000 0.839 317 L CB 0.534 42.400 42.059 -0.322 0.000 1.221 317 L HN -0.127 nan 8.230 nan 0.000 0.431 318 R N 3.313 123.843 120.500 0.051 0.000 2.439 318 R HA 0.569 4.908 4.340 -0.002 0.000 0.310 318 R C -0.984 175.109 176.300 -0.346 0.000 0.955 318 R CA -0.773 55.270 56.100 -0.095 0.000 0.853 318 R CB 2.368 32.676 30.300 0.014 0.000 1.171 318 R HN 0.551 nan 8.270 nan 0.000 0.449 319 H N 1.835 120.632 119.070 -0.456 0.000 3.094 319 H HA -0.011 4.543 4.556 -0.002 0.000 0.335 319 H C 0.212 175.387 175.328 -0.256 0.000 1.254 319 H CA -0.214 55.505 56.048 -0.548 0.000 1.240 319 H CB 1.808 30.952 29.762 -1.029 0.000 1.936 319 H HN 0.787 nan 8.280 nan 0.000 0.536 320 E N 1.955 121.809 120.200 -0.577 0.000 2.267 320 E HA -0.124 4.224 4.350 -0.002 0.000 0.197 320 E C 0.271 176.827 176.600 -0.074 0.000 0.998 320 E CA 0.862 57.094 56.400 -0.280 0.000 0.830 320 E CB 0.239 29.747 29.700 -0.320 0.000 0.751 320 E HN 0.179 nan 8.360 nan 0.000 0.491 321 K N 0.658 121.144 120.400 0.144 0.000 2.440 321 K HA 0.316 4.635 4.320 -0.002 0.000 0.206 321 K C -0.151 176.540 176.600 0.153 0.000 1.025 321 K CA 0.016 56.408 56.287 0.175 0.000 1.135 321 K CB 0.721 33.350 32.500 0.214 0.000 0.856 321 K HN 0.196 nan 8.250 nan 0.000 0.502 322 L N 0.939 122.249 121.223 0.144 0.000 2.346 322 L HA 0.403 4.742 4.340 -0.002 0.000 0.276 322 L C 0.173 177.113 176.870 0.117 0.000 1.006 322 L CA -1.325 53.626 54.840 0.185 0.000 0.817 322 L CB 2.090 44.263 42.059 0.190 0.000 1.272 322 L HN -0.326 nan 8.230 nan 0.000 0.421 323 V N 2.308 122.325 119.914 0.171 0.000 2.557 323 V HA -0.092 4.027 4.120 -0.002 0.000 0.301 323 V C 0.496 176.584 176.094 -0.011 0.000 1.026 323 V CA 0.277 62.618 62.300 0.069 0.000 1.137 323 V CB 0.709 32.581 31.823 0.083 0.000 0.917 323 V HN 0.799 nan 8.190 nan 0.000 0.484 324 Q N 3.736 123.476 119.800 -0.101 0.000 2.267 324 Q HA 0.414 4.753 4.340 -0.002 0.000 0.255 324 Q C -0.594 175.240 176.000 -0.277 0.000 0.923 324 Q CA -0.897 54.823 55.803 -0.138 0.000 0.925 324 Q CB 1.463 30.184 28.738 -0.029 0.000 1.195 324 Q HN 0.694 nan 8.270 nan 0.000 0.417 325 L N 4.451 125.555 121.223 -0.198 0.000 2.397 325 L HA 0.069 4.408 4.340 -0.002 0.000 0.271 325 L C -0.685 176.240 176.870 0.092 0.000 1.148 325 L CA 0.487 55.201 54.840 -0.210 0.000 0.825 325 L CB 0.444 42.275 42.059 -0.381 0.000 1.117 325 L HN 0.742 nan 8.230 nan 0.000 0.456 326 Y N 3.819 124.144 120.300 0.042 0.000 2.539 326 Y HA 0.691 5.240 4.550 -0.002 0.000 0.284 326 Y C 0.831 176.810 175.900 0.132 0.000 1.134 326 Y CA -0.034 58.106 58.100 0.068 0.000 1.251 326 Y CB -0.264 38.030 38.460 -0.276 0.000 1.260 326 Y HN 0.717 nan 8.280 nan 0.000 0.528 327 A N -0.916 121.997 122.820 0.156 0.000 2.544 327 A HA 0.664 4.983 4.320 -0.002 0.000 0.291 327 A C -2.000 175.624 177.584 0.067 0.000 1.055 327 A CA -0.532 51.600 52.037 0.158 0.000 0.651 327 A CB 0.629 19.550 19.000 -0.132 0.000 1.296 327 A HN -0.186 nan 8.150 nan 0.000 0.431 328 V N -0.031 119.959 119.914 0.126 0.000 2.789 328 V HA 0.630 4.749 4.120 -0.002 0.000 0.311 328 V C -0.751 175.410 176.094 0.111 0.000 1.073 328 V CA -0.649 61.711 62.300 0.099 0.000 0.921 328 V CB 1.992 33.864 31.823 0.081 0.000 1.009 328 V HN 0.879 nan 8.190 nan 0.000 0.426 329 V N 2.593 122.575 119.914 0.114 0.000 2.313 329 V HA 0.265 4.384 4.120 -0.002 0.000 0.278 329 V C 0.783 176.884 176.094 0.011 0.000 1.017 329 V CA 0.009 62.348 62.300 0.066 0.000 0.823 329 V CB 1.242 33.103 31.823 0.062 0.000 1.010 329 V HN 0.957 nan 8.190 nan 0.000 0.443 330 S N 3.030 118.741 115.700 0.018 0.000 2.631 330 S HA 0.100 4.569 4.470 -0.002 0.000 0.217 330 S C 0.534 175.116 174.600 -0.029 0.000 0.958 330 S CA 0.074 58.279 58.200 0.009 0.000 0.920 330 S CB -0.083 63.136 63.200 0.031 0.000 0.776 330 S HN 0.837 nan 8.310 nan 0.000 0.517 331 E N 1.738 121.900 120.200 -0.062 0.000 2.191 331 E HA 0.225 4.573 4.350 -0.002 0.000 0.274 331 E C -0.496 176.013 176.600 -0.150 0.000 0.948 331 E CA -0.614 55.736 56.400 -0.083 0.000 0.802 331 E CB 0.948 30.610 29.700 -0.062 0.000 1.137 331 E HN 0.183 nan 8.360 nan 0.000 0.397 332 E N 4.395 124.513 120.200 -0.137 0.000 2.480 332 E HA 0.044 4.393 4.350 -0.002 0.000 0.258 332 E C -1.887 174.593 176.600 -0.199 0.000 0.984 332 E CA -1.322 54.974 56.400 -0.174 0.000 0.930 332 E CB 0.514 30.142 29.700 -0.122 0.000 0.936 332 E HN 0.260 nan 8.360 nan 0.000 0.466 333 P HA 0.107 nan 4.420 nan 0.000 0.276 333 P C -0.436 176.519 177.300 -0.575 0.000 1.235 333 P CA -0.305 62.569 63.100 -0.376 0.000 0.772 333 P CB 0.535 32.020 31.700 -0.359 0.000 0.871 334 I N 3.883 124.203 120.570 -0.415 0.000 2.618 334 I HA 0.043 4.212 4.170 -0.002 0.000 0.284 334 I C 0.294 176.288 176.117 -0.205 0.000 1.146 334 I CA 0.146 61.260 61.300 -0.310 0.000 1.425 334 I CB -1.000 36.846 38.000 -0.256 0.000 1.383 334 I HN 0.311 nan 8.210 nan 0.000 0.562 335 Y N 5.844 126.169 120.300 0.042 0.000 2.409 335 Y HA 0.546 5.095 4.550 -0.002 0.000 0.343 335 Y C 0.281 176.262 175.900 0.135 0.000 0.973 335 Y CA -1.370 56.783 58.100 0.089 0.000 1.064 335 Y CB 1.672 40.146 38.460 0.023 0.000 1.207 335 Y HN 0.310 nan 8.280 nan 0.000 0.452 336 I N 3.818 124.592 120.570 0.340 0.000 2.355 336 I HA 0.389 4.558 4.170 -0.002 0.000 0.288 336 I C -0.888 175.261 176.117 0.053 0.000 0.999 336 I CA -0.964 60.420 61.300 0.139 0.000 1.163 336 I CB 1.392 39.420 38.000 0.047 0.000 1.316 336 I HN 0.192 nan 8.210 nan 0.000 0.454 337 V N 7.561 127.460 119.914 -0.024 0.000 2.370 337 V HA 0.500 4.619 4.120 -0.002 0.000 0.279 337 V C 0.152 176.168 176.094 -0.131 0.000 1.029 337 V CA -0.428 61.820 62.300 -0.087 0.000 0.870 337 V CB 1.304 32.992 31.823 -0.224 0.000 0.984 337 V HN 0.586 nan 8.190 nan 0.000 0.451 338 I N 0.614 121.088 120.570 -0.160 0.000 3.174 338 I HA 0.652 4.821 4.170 -0.002 0.000 0.313 338 I C -0.049 175.770 176.117 -0.497 0.000 1.155 338 I CA -1.063 60.006 61.300 -0.386 0.000 0.977 338 I CB 2.170 40.040 38.000 -0.216 0.000 1.248 338 I HN 0.601 nan 8.210 nan 0.000 0.453 339 E N 2.081 121.824 120.200 -0.761 0.000 2.558 339 E HA -0.093 4.255 4.350 -0.002 0.000 0.255 339 E C -1.575 175.015 176.600 -0.017 0.000 0.968 339 E CA -0.034 56.131 56.400 -0.392 0.000 0.939 339 E CB 0.441 29.983 29.700 -0.262 0.000 0.921 339 E HN 0.533 nan 8.360 nan 0.000 0.477 340 Y N 6.152 126.474 120.300 0.036 0.000 2.393 340 Y HA 0.153 4.702 4.550 -0.003 0.000 0.338 340 Y C -0.565 175.353 175.900 0.031 0.000 1.029 340 Y CA -0.651 57.477 58.100 0.048 0.000 1.239 340 Y CB 0.579 39.097 38.460 0.096 0.000 1.170 340 Y HN 0.424 nan 8.280 nan 0.000 0.515 341 M N 6.507 125.768 119.600 -0.564 0.000 2.055 341 M HA 0.137 4.616 4.480 -0.002 0.000 0.347 341 M C 1.170 176.994 176.300 -0.794 0.000 1.123 341 M CA -0.203 54.788 55.300 -0.515 0.000 1.035 341 M CB 0.844 33.279 32.600 -0.276 0.000 1.484 341 M HN 0.860 nan 8.290 nan 0.000 0.428 342 S N 1.970 117.262 115.700 -0.680 0.000 2.419 342 S HA -0.089 4.380 4.470 -0.002 0.000 0.233 342 S C 1.333 175.817 174.600 -0.194 0.000 1.016 342 S CA 0.997 58.923 58.200 -0.457 0.000 0.974 342 S CB 0.053 63.227 63.200 -0.043 0.000 0.786 342 S HN 0.501 nan 8.310 nan 0.000 0.492 343 K N 1.416 121.702 120.400 -0.191 0.000 2.374 343 K HA 0.437 4.755 4.320 -0.002 0.000 0.196 343 K C 1.281 177.838 176.600 -0.072 0.000 1.023 343 K CA 0.276 56.507 56.287 -0.094 0.000 1.103 343 K CB -0.065 32.313 32.500 -0.203 0.000 0.848 343 K HN 0.539 nan 8.250 nan 0.000 0.528 344 G N 0.361 109.082 108.800 -0.132 0.000 2.562 344 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.250 344 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.250 344 G C -0.229 174.630 174.900 -0.068 0.000 1.269 344 G CA -0.064 44.987 45.100 -0.081 0.000 0.919 344 G HN 0.306 nan 8.290 nan 0.000 0.574 345 S N -0.496 115.191 115.700 -0.022 0.000 2.549 345 S HA 0.323 4.791 4.470 -0.002 0.000 0.283 345 S C 1.664 176.281 174.600 0.028 0.000 1.320 345 S CA 0.483 58.674 58.200 -0.014 0.000 1.058 345 S CB 1.061 64.257 63.200 -0.006 0.000 0.882 345 S HN 1.836 nan 8.310 nan 0.000 0.498 346 L N 5.774 126.999 121.223 0.004 0.000 2.042 346 L HA -0.022 4.317 4.340 -0.002 0.000 0.210 346 L C 2.023 178.964 176.870 0.118 0.000 1.076 346 L CA 1.899 56.772 54.840 0.055 0.000 0.749 346 L CB -0.964 41.102 42.059 0.013 0.000 0.893 346 L HN 0.833 nan 8.230 nan 0.000 0.432 347 L N -0.292 120.971 121.223 0.067 0.000 2.012 347 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 347 L C 2.093 179.005 176.870 0.071 0.000 1.073 347 L CA 2.129 57.009 54.840 0.066 0.000 0.748 347 L CB -1.008 41.074 42.059 0.038 0.000 0.891 347 L HN 0.357 nan 8.230 nan 0.000 0.431 348 D N -1.234 119.208 120.400 0.069 0.000 2.144 348 D HA -0.215 4.424 4.640 -0.002 0.000 0.200 348 D C 2.044 178.394 176.300 0.084 0.000 0.978 348 D CA 1.273 55.308 54.000 0.059 0.000 0.833 348 D CB -0.345 40.483 40.800 0.048 0.000 0.961 348 D HN 0.366 nan 8.370 nan 0.000 0.470 349 F N 1.295 121.233 119.950 -0.020 0.000 2.095 349 F HA -0.217 4.311 4.527 0.001 0.000 0.298 349 F C 2.026 177.813 175.800 -0.021 0.000 1.104 349 F CA 0.983 58.972 58.000 -0.019 0.000 1.232 349 F CB -0.191 38.799 39.000 -0.017 0.000 0.987 349 F HN -0.124 nan 8.300 nan 0.000 0.475 350 L N 0.520 121.796 121.223 0.088 0.000 2.083 350 L HA -0.199 4.140 4.340 -0.002 0.000 0.209 350 L C 2.155 178.972 176.870 -0.087 0.000 1.083 350 L CA 1.787 56.621 54.840 -0.010 0.000 0.752 350 L CB -1.077 41.019 42.059 0.061 0.000 0.899 350 L HN 0.160 nan 8.230 nan 0.000 0.433 351 K N -1.255 119.110 120.400 -0.058 0.000 2.400 351 K HA 0.138 4.457 4.320 -0.002 0.000 0.194 351 K C 1.173 177.710 176.600 -0.105 0.000 1.033 351 K CA 0.319 56.567 56.287 -0.064 0.000 1.021 351 K CB 0.088 32.575 32.500 -0.021 0.000 0.808 351 K HN 0.342 nan 8.250 nan 0.000 0.505 352 G N 0.816 109.528 108.800 -0.148 0.000 2.535 352 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.282 352 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.282 352 G C 0.433 175.186 174.900 -0.245 0.000 1.350 352 G CA -0.350 44.650 45.100 -0.165 0.000 1.039 352 G HN 0.088 nan 8.290 nan 0.000 0.509 353 E N -0.884 119.182 120.200 -0.224 0.000 2.085 353 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 353 E C 2.540 178.851 176.600 -0.482 0.000 0.994 353 E CA 1.220 57.440 56.400 -0.300 0.000 0.801 353 E CB -0.096 29.513 29.700 -0.151 0.000 0.743 353 E HN 0.344 nan 8.360 nan 0.000 0.453 354 M N -0.167 119.190 119.600 -0.405 0.000 2.149 354 M HA -0.098 4.381 4.480 -0.002 0.000 0.261 354 M C 2.405 178.403 176.300 -0.504 0.000 1.064 354 M CA 1.510 56.553 55.300 -0.429 0.000 1.102 354 M CB -1.537 30.657 32.600 -0.676 0.000 1.369 354 M HN 0.226 nan 8.290 nan 0.000 0.408 355 G N 0.647 109.117 108.800 -0.550 0.000 2.418 355 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 355 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 355 G C 1.766 176.508 174.900 -0.263 0.000 1.158 355 G CA 0.708 45.596 45.100 -0.352 0.000 0.771 355 G HN 0.441 nan 8.290 nan 0.000 0.545 356 K N -0.474 119.694 120.400 -0.387 0.000 2.127 356 K HA -0.180 4.138 4.320 -0.002 0.000 0.208 356 K C 2.049 178.497 176.600 -0.253 0.000 1.047 356 K CA 1.635 57.692 56.287 -0.383 0.000 0.927 356 K CB -0.339 31.796 32.500 -0.607 0.000 0.716 356 K HN 0.610 nan 8.250 nan 0.000 0.450 357 Y N 0.579 120.848 120.300 -0.051 0.000 2.511 357 Y HA 0.102 4.652 4.550 0.000 0.000 0.279 357 Y C 0.771 176.671 175.900 -0.000 0.000 1.157 357 Y CA -0.786 57.300 58.100 -0.022 0.000 1.300 357 Y CB 0.156 38.602 38.460 -0.024 0.000 1.052 357 Y HN -0.103 nan 8.280 nan 0.000 0.529 358 L N 1.612 122.893 121.223 0.096 0.000 2.417 358 L HA 0.240 4.579 4.340 -0.002 0.000 0.268 358 L C 0.297 177.220 176.870 0.089 0.000 1.158 358 L CA -0.242 54.656 54.840 0.096 0.000 0.819 358 L CB 0.430 42.539 42.059 0.083 0.000 1.112 358 L HN 0.108 nan 8.230 nan 0.000 0.458 359 R N 1.042 121.599 120.500 0.095 0.000 3.018 359 R HA 0.336 4.675 4.340 -0.002 0.000 0.243 359 R C 0.790 177.150 176.300 0.099 0.000 1.315 359 R CA -0.957 55.210 56.100 0.112 0.000 1.039 359 R CB 0.580 30.962 30.300 0.137 0.000 1.315 359 R HN 0.486 nan 8.270 nan 0.000 0.492 360 L N 1.855 123.155 121.223 0.129 0.000 2.042 360 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 360 L C -0.825 176.102 176.870 0.096 0.000 1.076 360 L CA 2.357 57.251 54.840 0.091 0.000 0.749 360 L CB -1.378 40.720 42.059 0.065 0.000 0.893 360 L HN 0.322 nan 8.230 nan 0.000 0.432 361 P HA -0.180 nan 4.420 nan 0.000 0.215 361 P C 1.560 178.861 177.300 0.002 0.000 1.153 361 P CA 1.386 64.360 63.100 -0.210 0.000 0.853 361 P CB 0.055 31.462 31.700 -0.487 0.000 0.788 362 Q N -0.807 119.001 119.800 0.012 0.000 2.050 362 Q HA -0.103 4.236 4.340 -0.002 0.000 0.202 362 Q C 2.207 178.247 176.000 0.065 0.000 0.980 362 Q CA 1.228 57.059 55.803 0.047 0.000 0.840 362 Q CB -0.737 28.041 28.738 0.067 0.000 0.898 362 Q HN 0.236 nan 8.270 nan 0.000 0.424 363 L N -0.235 121.027 121.223 0.066 0.000 2.083 363 L HA -0.183 4.155 4.340 -0.002 0.000 0.209 363 L C 2.297 179.186 176.870 0.032 0.000 1.083 363 L CA 0.700 55.570 54.840 0.051 0.000 0.752 363 L CB -0.450 41.631 42.059 0.037 0.000 0.899 363 L HN 0.107 nan 8.230 nan 0.000 0.433 364 V N 0.013 119.954 119.914 0.044 0.000 2.427 364 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 364 V C 2.156 178.289 176.094 0.064 0.000 1.051 364 V CA 2.103 64.411 62.300 0.015 0.000 1.048 364 V CB -0.429 31.399 31.823 0.009 0.000 0.666 364 V HN 0.506 nan 8.190 nan 0.000 0.456 365 D N -0.411 120.043 120.400 0.090 0.000 2.144 365 D HA -0.207 4.431 4.640 -0.002 0.000 0.199 365 D C 2.137 178.475 176.300 0.063 0.000 0.984 365 D CA 1.532 55.577 54.000 0.076 0.000 0.834 365 D CB -0.104 40.733 40.800 0.062 0.000 0.955 365 D HN 0.373 nan 8.370 nan 0.000 0.465 366 M N 0.025 119.658 119.600 0.054 0.000 2.117 366 M HA -0.063 4.416 4.480 -0.002 0.000 0.262 366 M C 2.326 178.667 176.300 0.068 0.000 1.065 366 M CA 1.510 56.837 55.300 0.045 0.000 1.114 366 M CB -0.176 32.445 32.600 0.035 0.000 1.361 366 M HN 0.125 nan 8.290 nan 0.000 0.408 367 A N 0.319 123.184 122.820 0.075 0.000 1.933 367 A HA -0.064 4.254 4.320 -0.002 0.000 0.218 367 A C 2.360 180.093 177.584 0.249 0.000 1.175 367 A CA 1.918 54.041 52.037 0.144 0.000 0.628 367 A CB -0.946 18.102 19.000 0.081 0.000 0.814 367 A HN 0.498 nan 8.150 nan 0.000 0.444 368 A N -0.769 122.143 122.820 0.154 0.000 1.930 368 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 368 A C 2.112 179.759 177.584 0.105 0.000 1.175 368 A CA 1.538 53.652 52.037 0.129 0.000 0.627 368 A CB -0.489 18.564 19.000 0.089 0.000 0.815 368 A HN 0.656 nan 8.150 nan 0.000 0.443 369 Q N -0.471 119.384 119.800 0.092 0.000 2.079 369 Q HA -0.089 4.250 4.340 -0.002 0.000 0.200 369 Q C 2.021 178.067 176.000 0.076 0.000 0.974 369 Q CA 1.514 57.361 55.803 0.074 0.000 0.840 369 Q CB -0.322 28.446 28.738 0.050 0.000 0.898 369 Q HN 0.735 nan 8.270 nan 0.000 0.430 370 I N 0.758 121.391 120.570 0.105 0.000 2.179 370 I HA -0.284 3.885 4.170 -0.002 0.000 0.242 370 I C 2.466 178.614 176.117 0.051 0.000 1.088 370 I CA 0.993 62.359 61.300 0.109 0.000 1.357 370 I CB -0.457 37.670 38.000 0.213 0.000 1.051 370 I HN 0.160 nan 8.210 nan 0.000 0.409 371 A N -0.171 122.705 122.820 0.093 0.000 1.940 371 A HA -0.270 4.048 4.320 -0.002 0.000 0.219 371 A C 2.493 180.012 177.584 -0.108 0.000 1.176 371 A CA 2.328 54.287 52.037 -0.131 0.000 0.631 371 A CB -0.867 18.074 19.000 -0.098 0.000 0.814 371 A HN 0.418 nan 8.150 nan 0.000 0.446 372 S N -0.663 115.029 115.700 -0.014 0.000 2.359 372 S HA -0.062 4.407 4.470 -0.002 0.000 0.224 372 S C 2.077 176.614 174.600 -0.105 0.000 1.035 372 S CA 1.870 60.078 58.200 0.013 0.000 1.018 372 S CB -0.767 62.502 63.200 0.115 0.000 0.876 372 S HN 0.720 nan 8.310 nan 0.000 0.448 373 G N 1.412 110.152 108.800 -0.101 0.000 2.440 373 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.218 373 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.218 373 G C 1.454 176.210 174.900 -0.240 0.000 1.154 373 G CA 1.085 46.065 45.100 -0.200 0.000 0.767 373 G HN 0.431 nan 8.290 nan 0.000 0.552 374 M N 1.079 120.463 119.600 -0.360 0.000 2.254 374 M HA 0.153 4.632 4.480 -0.002 0.000 0.265 374 M C 2.935 178.919 176.300 -0.527 0.000 1.066 374 M CA 0.893 55.785 55.300 -0.681 0.000 1.123 374 M CB -1.085 30.589 32.600 -1.544 0.000 1.388 374 M HN 0.320 nan 8.290 nan 0.000 0.425 375 A N -0.975 121.684 122.820 -0.270 0.000 1.969 375 A HA -0.209 4.109 4.320 -0.002 0.000 0.218 375 A C 2.126 179.692 177.584 -0.030 0.000 1.169 375 A CA 1.217 53.240 52.037 -0.023 0.000 0.635 375 A CB -1.007 18.017 19.000 0.040 0.000 0.810 375 A HN 0.502 nan 8.150 nan 0.000 0.445 376 Y N 0.650 120.800 120.300 -0.248 0.000 2.145 376 Y HA -0.181 4.368 4.550 -0.002 0.000 0.286 376 Y C 2.295 178.119 175.900 -0.126 0.000 1.145 376 Y CA 1.991 59.944 58.100 -0.244 0.000 1.148 376 Y CB -0.451 37.653 38.460 -0.594 0.000 0.981 376 Y HN 0.051 nan 8.280 nan 0.000 0.507 377 V N 1.020 120.846 119.914 -0.146 0.000 2.324 377 V HA -0.351 3.768 4.120 -0.002 0.000 0.250 377 V C 2.396 178.455 176.094 -0.059 0.000 1.060 377 V CA 2.354 64.585 62.300 -0.115 0.000 1.042 377 V CB -0.801 31.026 31.823 0.006 0.000 0.650 377 V HN 0.550 nan 8.190 nan 0.000 0.450 378 E N 0.164 120.353 120.200 -0.019 0.000 2.051 378 E HA -0.250 4.099 4.350 -0.002 0.000 0.192 378 E C 2.470 179.078 176.600 0.014 0.000 0.991 378 E CA 1.417 57.864 56.400 0.079 0.000 0.799 378 E CB -0.096 29.718 29.700 0.189 0.000 0.748 378 E HN 0.527 nan 8.360 nan 0.000 0.449 379 R N -0.475 119.992 120.500 -0.055 0.000 2.096 379 R HA -0.067 4.272 4.340 -0.002 0.000 0.235 379 R C 2.121 178.363 176.300 -0.096 0.000 1.127 379 R CA 1.277 57.337 56.100 -0.066 0.000 0.968 379 R CB -0.120 30.137 30.300 -0.072 0.000 0.861 379 R HN 0.323 nan 8.270 nan 0.000 0.440 380 M N 0.635 120.122 119.600 -0.188 0.000 2.659 380 M HA 0.021 4.500 4.480 -0.002 0.000 0.243 380 M C -0.036 176.327 176.300 0.106 0.000 1.111 380 M CA 0.535 55.778 55.300 -0.095 0.000 1.070 380 M CB -0.579 31.855 32.600 -0.276 0.000 1.525 380 M HN 0.168 nan 8.290 nan 0.000 0.517 381 N N -0.535 118.202 118.700 0.061 0.000 2.818 381 N HA -0.211 4.528 4.740 -0.002 0.000 0.250 381 N C -0.896 174.608 175.510 -0.009 0.000 1.108 381 N CA 0.656 53.720 53.050 0.023 0.000 0.745 381 N CB -1.760 36.704 38.487 -0.038 0.000 1.104 381 N HN 0.404 nan 8.380 nan 0.000 0.557 382 Y N -0.628 119.656 120.300 -0.026 0.000 2.488 382 Y HA 0.610 5.159 4.550 -0.002 0.000 0.325 382 Y C 0.654 176.586 175.900 0.054 0.000 1.204 382 Y CA -0.814 57.289 58.100 0.005 0.000 1.229 382 Y CB 1.576 40.035 38.460 -0.001 0.000 1.274 382 Y HN -0.104 nan 8.280 nan 0.000 0.493 383 V N 1.970 122.018 119.914 0.223 0.000 2.735 383 V HA 0.219 4.338 4.120 -0.002 0.000 0.310 383 V C -0.014 176.207 176.094 0.211 0.000 1.061 383 V CA -0.293 62.134 62.300 0.212 0.000 0.913 383 V CB 1.559 33.486 31.823 0.172 0.000 1.005 383 V HN 1.001 nan 8.190 nan 0.000 0.428 384 H N 5.409 124.558 119.070 0.132 0.000 2.370 384 H HA 0.192 4.747 4.556 -0.002 0.000 0.304 384 H C 1.385 176.722 175.328 0.015 0.000 1.055 384 H CA 1.748 57.844 56.048 0.080 0.000 1.373 384 H CB 0.428 30.213 29.762 0.038 0.000 1.423 384 H HN 0.825 nan 8.280 nan 0.000 0.533 385 R N -0.677 119.967 120.500 0.241 0.000 3.840 385 R HA -0.156 4.183 4.340 -0.002 0.000 0.464 385 R C -0.414 176.006 176.300 0.201 0.000 0.986 385 R CA 1.203 57.356 56.100 0.088 0.000 1.305 385 R CB -1.537 28.529 30.300 -0.390 0.000 1.950 385 R HN 0.310 nan 8.270 nan 0.000 0.526 386 D N 0.390 121.038 120.400 0.414 0.000 2.760 386 D HA 0.154 4.793 4.640 -0.002 0.000 0.314 386 D C -0.989 175.458 176.300 0.245 0.000 1.464 386 D CA -0.354 53.830 54.000 0.305 0.000 0.797 386 D CB 0.353 41.261 40.800 0.180 0.000 1.149 386 D HN 0.027 nan 8.370 nan 0.000 0.455 387 L N 2.460 123.783 121.223 0.168 0.000 2.313 387 L HA 0.475 4.814 4.340 -0.002 0.000 0.282 387 L C -0.070 176.860 176.870 0.100 0.000 1.092 387 L CA 0.465 55.272 54.840 -0.056 0.000 0.831 387 L CB -0.017 42.036 42.059 -0.010 0.000 1.159 387 L HN 0.232 nan 8.230 nan 0.000 0.442 388 R N 3.585 124.103 120.500 0.029 0.000 2.828 388 R HA 0.496 4.835 4.340 -0.002 0.000 0.280 388 R C -0.213 176.095 176.300 0.014 0.000 1.020 388 R CA -0.326 55.828 56.100 0.089 0.000 0.855 388 R CB 0.109 30.414 30.300 0.009 0.000 1.278 388 R HN 0.399 nan 8.270 nan 0.000 0.495 389 A N 0.959 123.814 122.820 0.058 0.000 1.978 389 A HA -0.061 4.258 4.320 -0.002 0.000 0.220 389 A C 2.100 179.678 177.584 -0.010 0.000 1.170 389 A CA 2.110 54.165 52.037 0.030 0.000 0.636 389 A CB -0.783 18.260 19.000 0.072 0.000 0.810 389 A HN 0.860 nan 8.150 nan 0.000 0.448 390 A N -0.376 122.416 122.820 -0.046 0.000 2.121 390 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 390 A C 1.472 179.013 177.584 -0.072 0.000 1.154 390 A CA 1.363 53.358 52.037 -0.070 0.000 0.679 390 A CB -0.566 18.358 19.000 -0.127 0.000 0.795 390 A HN 0.702 nan 8.150 nan 0.000 0.458 391 N N -0.586 118.066 118.700 -0.080 0.000 2.238 391 N HA 0.235 4.974 4.740 -0.002 0.000 0.222 391 N C -0.925 174.517 175.510 -0.114 0.000 1.133 391 N CA -0.303 52.693 53.050 -0.090 0.000 0.854 391 N CB 0.645 39.088 38.487 -0.074 0.000 1.041 391 N HN 0.217 nan 8.380 nan 0.000 0.510 392 I N 1.627 122.146 120.570 -0.086 0.000 2.441 392 I HA 0.373 4.542 4.170 -0.002 0.000 0.295 392 I C -0.119 175.950 176.117 -0.079 0.000 0.994 392 I CA -0.594 60.656 61.300 -0.083 0.000 1.144 392 I CB 1.595 39.560 38.000 -0.059 0.000 1.314 392 I HN -0.065 nan 8.210 nan 0.000 0.445 393 L N 5.483 126.652 121.223 -0.090 0.000 2.334 393 L HA 0.645 4.983 4.340 -0.002 0.000 0.273 393 L C -0.563 176.219 176.870 -0.147 0.000 1.013 393 L CA -0.980 53.794 54.840 -0.111 0.000 0.816 393 L CB 2.376 44.371 42.059 -0.107 0.000 1.278 393 L HN 0.192 nan 8.230 nan 0.000 0.431 394 V N 1.428 121.219 119.914 -0.206 0.000 2.495 394 V HA 0.688 4.807 4.120 -0.002 0.000 0.298 394 V C 0.505 176.435 176.094 -0.273 0.000 1.031 394 V CA -0.326 61.795 62.300 -0.298 0.000 0.871 394 V CB 1.497 32.984 31.823 -0.561 0.000 0.988 394 V HN 0.936 nan 8.190 nan 0.000 0.432 395 G N 2.554 111.219 108.800 -0.225 0.000 3.008 395 G HA2 0.556 4.515 3.960 -0.002 0.000 0.181 395 G HA3 0.556 4.515 3.960 -0.002 0.000 0.181 395 G C -0.654 174.163 174.900 -0.138 0.000 1.309 395 G CA -0.416 44.584 45.100 -0.168 0.000 1.009 395 G HN 0.573 nan 8.290 nan 0.000 0.584 396 E N 0.245 120.404 120.200 -0.069 0.000 2.390 396 E HA 0.214 4.563 4.350 -0.002 0.000 0.261 396 E C 0.218 176.797 176.600 -0.034 0.000 1.076 396 E CA 0.017 56.398 56.400 -0.031 0.000 0.905 396 E CB 0.272 29.975 29.700 0.006 0.000 0.984 396 E HN 0.393 nan 8.360 nan 0.000 0.427 397 N N 3.000 121.694 118.700 -0.010 0.000 2.735 397 N HA -0.216 4.523 4.740 -0.002 0.000 0.248 397 N C -0.554 174.945 175.510 -0.018 0.000 1.083 397 N CA 0.775 53.826 53.050 0.002 0.000 0.703 397 N CB -0.769 37.721 38.487 0.005 0.000 1.005 397 N HN 0.477 nan 8.380 nan 0.000 0.550 398 L N -3.268 117.919 121.223 -0.060 0.000 4.291 398 L HA -0.209 4.130 4.340 -0.002 0.000 0.413 398 L C -0.117 176.699 176.870 -0.090 0.000 1.162 398 L CA 0.519 55.305 54.840 -0.090 0.000 0.961 398 L CB -2.065 39.994 42.059 0.000 0.000 2.095 398 L HN 0.201 nan 8.230 nan 0.000 0.838 399 V N -0.253 119.606 119.914 -0.092 0.000 2.521 399 V HA 0.138 4.257 4.120 -0.002 0.000 0.286 399 V C 0.933 176.966 176.094 -0.101 0.000 1.034 399 V CA -0.125 62.132 62.300 -0.071 0.000 1.045 399 V CB 1.036 32.826 31.823 -0.055 0.000 0.974 399 V HN 0.453 nan 8.190 nan 0.000 0.480 400 C N 6.164 125.424 119.300 -0.067 0.000 2.417 400 C HA 0.664 5.123 4.460 -0.002 0.000 0.324 400 C C 0.105 175.076 174.990 -0.032 0.000 1.240 400 C CA -1.176 57.801 59.018 -0.067 0.000 1.632 400 C CB 0.904 28.616 27.740 -0.046 0.000 2.241 400 C HN 0.871 nan 8.230 nan 0.000 0.499 401 K N 1.609 121.985 120.400 -0.039 0.000 2.464 401 K HA 0.590 4.909 4.320 -0.002 0.000 0.253 401 K C -0.674 175.911 176.600 -0.025 0.000 0.933 401 K CA -0.602 55.680 56.287 -0.008 0.000 0.801 401 K CB 2.156 34.657 32.500 0.001 0.000 1.271 401 K HN 0.607 nan 8.250 nan 0.000 0.430 402 V N -0.071 119.836 119.914 -0.013 0.000 2.715 402 V HA 0.696 4.815 4.120 -0.002 0.000 0.299 402 V C -0.153 175.866 176.094 -0.125 0.000 1.054 402 V CA 0.112 62.347 62.300 -0.108 0.000 1.077 402 V CB 0.782 32.508 31.823 -0.162 0.000 0.972 402 V HN 0.912 nan 8.190 nan 0.000 0.484 403 A N 3.211 125.869 122.820 -0.271 0.000 2.475 403 A HA 0.734 5.053 4.320 -0.002 0.000 0.281 403 A C 0.048 177.365 177.584 -0.446 0.000 1.263 403 A CA 0.010 51.886 52.037 -0.269 0.000 0.776 403 A CB 0.867 19.807 19.000 -0.100 0.000 1.347 403 A HN 1.619 nan 8.150 nan 0.000 0.443 404 D N -1.595 118.651 120.400 -0.257 0.000 3.620 404 D HA -0.146 4.492 4.640 -0.002 0.000 0.237 404 D C -0.702 175.376 176.300 -0.372 0.000 1.111 404 D CA 0.693 54.578 54.000 -0.193 0.000 1.070 404 D CB -1.252 39.484 40.800 -0.107 0.000 0.891 404 D HN 0.426 nan 8.370 nan 0.000 0.412 405 F N 0.267 120.125 119.950 -0.154 0.000 2.645 405 F HA 0.331 4.858 4.527 -0.001 0.000 0.300 405 F C 2.334 177.974 175.800 -0.265 0.000 1.115 405 F CA 0.115 57.950 58.000 -0.275 0.000 1.355 405 F CB 0.410 39.290 39.000 -0.200 0.000 1.026 405 F HN 0.356 nan 8.300 nan 0.000 0.536 406 G N 0.694 109.423 108.800 -0.118 0.000 2.505 406 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.220 406 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.220 406 G C 1.537 176.361 174.900 -0.126 0.000 1.145 406 G CA 0.907 45.925 45.100 -0.136 0.000 0.761 406 G HN 0.416 nan 8.290 nan 0.000 0.571 407 L N 0.599 121.728 121.223 -0.157 0.000 2.567 407 L HA 0.365 4.704 4.340 -0.002 0.000 0.225 407 L C 1.723 178.504 176.870 -0.149 0.000 1.119 407 L CA -0.303 54.456 54.840 -0.136 0.000 0.871 407 L CB -0.081 41.914 42.059 -0.106 0.000 1.036 407 L HN 0.224 nan 8.230 nan 0.000 0.459 408 A N 1.198 123.933 122.820 -0.142 0.000 2.462 408 A HA 0.461 4.780 4.320 -0.002 0.000 0.243 408 A C 0.052 177.678 177.584 0.071 0.000 1.076 408 A CA 0.164 52.186 52.037 -0.024 0.000 0.773 408 A CB 0.211 19.262 19.000 0.085 0.000 1.010 408 A HN 0.196 nan 8.150 nan 0.000 0.493 409 R N 0.867 121.432 120.500 0.109 0.000 2.698 409 R HA 0.387 4.726 4.340 -0.002 0.000 0.275 409 R C -1.455 174.743 176.300 -0.171 0.000 1.001 409 R CA -0.977 55.131 56.100 0.012 0.000 0.896 409 R CB 1.467 31.733 30.300 -0.055 0.000 1.218 409 R HN 0.663 nan 8.270 nan 0.000 0.462 410 L N 2.607 123.543 121.223 -0.479 0.000 2.367 410 L HA 0.346 4.684 4.340 -0.002 0.000 0.275 410 L C -0.336 176.313 176.870 -0.369 0.000 1.129 410 L CA 0.161 54.488 54.840 -0.855 0.000 0.839 410 L CB 0.320 41.921 42.059 -0.762 0.000 1.133 410 L HN 0.504 nan 8.230 nan 0.000 0.453 411 I N 5.578 125.976 120.570 -0.288 0.000 2.352 411 I HA 0.214 4.383 4.170 -0.002 0.000 0.290 411 I C 0.008 176.061 176.117 -0.106 0.000 1.036 411 I CA -0.074 61.149 61.300 -0.129 0.000 1.336 411 I CB 0.367 38.330 38.000 -0.061 0.000 1.407 411 I HN 0.563 nan 8.210 nan 0.000 0.497 412 E N 5.040 125.196 120.200 -0.073 0.000 2.191 412 E HA 0.267 4.616 4.350 -0.002 0.000 0.274 412 E C -0.504 176.079 176.600 -0.028 0.000 0.948 412 E CA -0.567 55.802 56.400 -0.051 0.000 0.802 412 E CB 1.349 31.020 29.700 -0.047 0.000 1.137 412 E HN 0.528 nan 8.360 nan 0.000 0.397 413 D N 1.738 122.125 120.400 -0.022 0.000 2.870 413 D HA -0.198 4.441 4.640 -0.002 0.000 0.228 413 D C -0.115 176.180 176.300 -0.008 0.000 1.147 413 D CA 0.898 54.891 54.000 -0.013 0.000 0.757 413 D CB -0.937 39.858 40.800 -0.009 0.000 1.091 413 D HN 0.606 nan 8.370 nan 0.000 0.429 414 N N -1.548 117.147 118.700 -0.009 0.000 2.955 414 N HA -0.254 4.485 4.740 -0.002 0.000 0.230 414 N C 0.352 175.868 175.510 0.010 0.000 0.891 414 N CA 2.068 55.118 53.050 -0.001 0.000 1.002 414 N CB -0.576 37.910 38.487 -0.003 0.000 1.063 414 N HN 0.803 nan 8.380 nan 0.000 0.601 418 A N 3.398 126.372 122.820 0.257 0.000 2.445 418 A HA 0.625 4.944 4.320 -0.002 0.000 0.242 418 A C 0.800 178.502 177.584 0.197 0.000 1.075 418 A CA -0.462 51.749 52.037 0.290 0.000 0.777 418 A CB 0.182 19.503 19.000 0.535 0.000 1.013 418 A HN 0.898 nan 8.150 nan 0.000 0.493 419 R N 2.275 122.868 120.500 0.154 0.000 2.679 419 R HA 0.215 4.554 4.340 -0.002 0.000 0.269 419 R C -0.429 175.928 176.300 0.095 0.000 1.076 419 R CA -0.607 55.552 56.100 0.097 0.000 1.160 419 R CB 0.416 30.753 30.300 0.062 0.000 1.054 419 R HN 0.677 nan 8.270 nan 0.000 0.507 420 Q N 0.213 120.053 119.800 0.065 0.000 2.349 420 Q HA 0.029 4.368 4.340 -0.002 0.000 0.287 420 Q C 1.028 177.048 176.000 0.033 0.000 1.044 420 Q CA 1.933 57.767 55.803 0.051 0.000 0.918 420 Q CB 1.101 29.861 28.738 0.036 0.000 1.242 420 Q HN 1.050 nan 8.270 nan 0.000 0.405 421 G N 1.265 110.078 108.800 0.023 0.000 2.299 421 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.237 421 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.237 421 G C 0.359 175.233 174.900 -0.042 0.000 1.027 421 G CA 0.104 45.200 45.100 -0.005 0.000 0.619 421 G HN 0.958 nan 8.290 nan 0.000 0.513 422 A N 0.772 123.569 122.820 -0.039 0.000 2.540 422 A HA 0.512 4.831 4.320 -0.002 0.000 0.239 422 A C 0.493 177.892 177.584 -0.309 0.000 1.061 422 A CA 1.070 52.997 52.037 -0.183 0.000 0.758 422 A CB 0.169 19.135 19.000 -0.057 0.000 0.991 422 A HN 0.500 nan 8.150 nan 0.000 0.502 423 K N 1.198 121.267 120.400 -0.552 0.000 2.378 423 K HA 0.635 4.954 4.320 -0.002 0.000 0.252 423 K C -1.624 174.573 176.600 -0.672 0.000 0.931 423 K CA -0.155 55.885 56.287 -0.412 0.000 0.794 423 K CB 1.802 34.196 32.500 -0.178 0.000 1.181 423 K HN 0.601 nan 8.250 nan 0.000 0.425 424 F N 1.865 121.878 119.950 0.105 0.000 2.577 424 F HA 0.360 4.886 4.527 -0.003 0.000 0.318 424 F C -1.900 173.980 175.800 0.133 0.000 1.065 424 F CA -2.330 55.755 58.000 0.142 0.000 0.929 424 F CB 1.313 40.460 39.000 0.245 0.000 1.237 424 F HN 0.322 nan 8.300 nan 0.000 0.468 425 P HA 0.216 nan 4.420 nan 0.000 0.269 425 P C 0.754 178.273 177.300 0.365 0.000 1.252 425 P CA 0.236 63.536 63.100 0.334 0.000 0.780 425 P CB 0.711 32.619 31.700 0.347 0.000 0.829 426 I N 2.909 123.621 120.570 0.237 0.000 2.151 426 I HA -0.311 3.858 4.170 -0.002 0.000 0.243 426 I C 2.216 178.396 176.117 0.104 0.000 1.080 426 I CA 1.786 63.154 61.300 0.113 0.000 1.339 426 I CB -0.416 37.590 38.000 0.011 0.000 1.039 426 I HN 0.320 nan 8.210 nan 0.000 0.409 427 K N -0.508 119.965 120.400 0.121 0.000 2.280 427 K HA -0.150 4.169 4.320 -0.002 0.000 0.202 427 K C 1.519 178.120 176.600 0.002 0.000 1.047 427 K CA 1.137 57.389 56.287 -0.058 0.000 0.942 427 K CB -0.070 32.197 32.500 -0.388 0.000 0.739 427 K HN 0.457 nan 8.250 nan 0.000 0.457 428 W N 0.881 122.322 121.300 0.235 0.000 3.127 428 W HA 0.160 4.816 4.660 -0.005 0.000 0.344 428 W C -0.070 176.619 176.519 0.284 0.000 1.151 428 W CA -0.145 57.361 57.345 0.269 0.000 1.765 428 W CB 0.574 30.160 29.460 0.210 0.000 1.085 428 W HN -0.176 nan 8.180 nan 0.000 0.596 429 T N 0.792 115.560 114.554 0.356 0.000 2.856 429 T HA 0.559 4.907 4.350 -0.002 0.000 0.283 429 T C 0.116 174.674 174.700 -0.237 0.000 1.008 429 T CA -0.427 61.767 62.100 0.156 0.000 0.997 429 T CB 2.383 71.341 68.868 0.149 0.000 0.992 429 T HN -0.077 nan 8.240 nan 0.000 0.454 430 A N 3.950 126.489 122.820 -0.468 0.000 2.498 430 A HA 0.394 4.712 4.320 -0.002 0.000 0.239 430 A C -1.311 175.781 177.584 -0.820 0.000 1.068 430 A CA -1.002 50.361 52.037 -1.123 0.000 0.766 430 A CB -0.197 18.438 19.000 -0.608 0.000 1.003 430 A HN 0.544 nan 8.150 nan 0.000 0.497 431 P HA -0.230 nan 4.420 nan 0.000 0.215 431 P C 1.411 178.489 177.300 -0.370 0.000 1.157 431 P CA 1.723 64.505 63.100 -0.531 0.000 0.874 431 P CB 0.081 31.510 31.700 -0.451 0.000 0.790 432 E N 0.101 120.125 120.200 -0.294 0.000 2.204 432 E HA -0.135 4.214 4.350 -0.002 0.000 0.194 432 E C 1.729 178.196 176.600 -0.222 0.000 0.989 432 E CA 1.637 57.987 56.400 -0.084 0.000 0.824 432 E CB -0.936 28.739 29.700 -0.042 0.000 0.756 432 E HN 0.174 nan 8.360 nan 0.000 0.477 433 A N 1.623 124.158 122.820 -0.475 0.000 1.903 433 A HA 0.320 4.639 4.320 -0.002 0.000 0.213 433 A C 2.474 179.692 177.584 -0.610 0.000 1.185 433 A CA 1.390 52.910 52.037 -0.863 0.000 0.628 433 A CB -0.519 17.607 19.000 -1.456 0.000 0.830 433 A HN 0.373 nan 8.150 nan 0.000 0.446 434 A N -0.401 122.186 122.820 -0.387 0.000 1.930 434 A HA 0.063 4.382 4.320 -0.002 0.000 0.217 434 A C 2.115 179.602 177.584 -0.162 0.000 1.175 434 A CA 1.451 53.401 52.037 -0.146 0.000 0.627 434 A CB -0.417 18.506 19.000 -0.128 0.000 0.815 434 A HN 0.444 nan 8.150 nan 0.000 0.443 435 L N -3.069 117.947 121.223 -0.345 0.000 2.221 435 L HA 0.037 4.376 4.340 -0.002 0.000 0.202 435 L C 1.735 178.253 176.870 -0.587 0.000 1.074 435 L CA 0.815 55.317 54.840 -0.564 0.000 0.795 435 L CB -0.077 41.404 42.059 -0.962 0.000 0.960 435 L HN 0.481 nan 8.230 nan 0.000 0.458 436 Y N -0.883 119.361 120.300 -0.093 0.000 2.481 436 Y HA 0.386 4.935 4.550 -0.002 0.000 0.247 436 Y C 1.598 177.466 175.900 -0.053 0.000 1.151 436 Y CA 0.012 58.073 58.100 -0.065 0.000 1.238 436 Y CB 0.352 38.764 38.460 -0.080 0.000 1.179 436 Y HN 0.154 nan 8.280 nan 0.000 0.524 437 G N 1.345 110.146 108.800 0.002 0.000 2.143 437 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.248 437 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.248 437 G C 0.163 175.038 174.900 -0.042 0.000 0.991 437 G CA -0.301 44.817 45.100 0.029 0.000 0.689 437 G HN 0.355 nan 8.290 nan 0.000 0.522 438 R N -0.223 120.176 120.500 -0.169 0.000 2.308 438 R HA 0.465 4.803 4.340 -0.002 0.000 0.325 438 R C -0.554 175.587 176.300 -0.265 0.000 1.161 438 R CA -0.256 55.771 56.100 -0.122 0.000 1.022 438 R CB 0.110 30.367 30.300 -0.072 0.000 1.091 438 R HN 0.195 nan 8.270 nan 0.000 0.497 439 F N 1.574 121.493 119.950 -0.052 0.000 2.410 439 F HA 0.282 4.807 4.527 -0.003 0.000 0.349 439 F C 1.036 176.827 175.800 -0.014 0.000 1.117 439 F CA -0.115 57.849 58.000 -0.060 0.000 1.104 439 F CB 1.727 40.666 39.000 -0.100 0.000 1.122 439 F HN 0.398 nan 8.300 nan 0.000 0.483 440 T N 0.072 114.724 114.554 0.163 0.000 2.812 440 T HA 0.323 4.672 4.350 -0.002 0.000 0.294 440 T C 0.497 175.297 174.700 0.166 0.000 1.159 440 T CA -0.698 61.478 62.100 0.126 0.000 1.008 440 T CB 1.210 70.118 68.868 0.067 0.000 1.289 440 T HN 0.346 nan 8.240 nan 0.000 0.514 441 I N 0.891 121.553 120.570 0.153 0.000 2.454 441 I HA -0.024 4.145 4.170 -0.002 0.000 0.254 441 I C 1.973 178.201 176.117 0.184 0.000 1.156 441 I CA 1.512 62.942 61.300 0.216 0.000 1.433 441 I CB -0.544 37.575 38.000 0.199 0.000 1.082 441 I HN 0.528 nan 8.210 nan 0.000 0.432 442 K N 0.319 120.779 120.400 0.100 0.000 2.211 442 K HA -0.020 4.299 4.320 -0.002 0.000 0.203 442 K C 2.262 178.946 176.600 0.139 0.000 1.050 442 K CA 1.390 57.714 56.287 0.062 0.000 0.945 442 K CB -0.796 31.726 32.500 0.037 0.000 0.732 442 K HN 0.566 nan 8.250 nan 0.000 0.451 443 S N 0.962 116.750 115.700 0.147 0.000 2.428 443 S HA -0.087 4.382 4.470 -0.002 0.000 0.230 443 S C 1.447 176.231 174.600 0.306 0.000 1.014 443 S CA 0.843 59.142 58.200 0.164 0.000 0.957 443 S CB -0.065 63.132 63.200 -0.005 0.000 0.784 443 S HN 0.109 nan 8.310 nan 0.000 0.499 444 D N 1.785 122.390 120.400 0.342 0.000 2.144 444 D HA -0.011 4.628 4.640 -0.002 0.000 0.200 444 D C 2.084 178.699 176.300 0.524 0.000 0.978 444 D CA 0.839 55.117 54.000 0.462 0.000 0.833 444 D CB -0.458 40.659 40.800 0.529 0.000 0.961 444 D HN 0.315 nan 8.370 nan 0.000 0.470 445 V N 0.937 120.995 119.914 0.240 0.000 2.343 445 V HA -0.208 3.911 4.120 -0.002 0.000 0.247 445 V C 2.196 178.430 176.094 0.233 0.000 1.051 445 V CA 1.265 63.528 62.300 -0.062 0.000 1.036 445 V CB -0.485 31.116 31.823 -0.369 0.000 0.654 445 V HN 0.389 nan 8.190 nan 0.000 0.451 446 W N 1.164 122.558 121.300 0.157 0.000 2.335 446 W HA -0.224 4.435 4.660 -0.003 0.000 0.311 446 W C 2.546 179.295 176.519 0.383 0.000 1.213 446 W CA 2.236 59.756 57.345 0.291 0.000 1.274 446 W CB -0.618 28.991 29.460 0.247 0.000 1.148 446 W HN 0.321 nan 8.180 nan 0.000 0.498 447 S N 0.564 116.683 115.700 0.698 0.000 2.382 447 S HA -0.231 4.238 4.470 -0.002 0.000 0.228 447 S C 1.573 176.448 174.600 0.458 0.000 1.027 447 S CA 1.589 60.141 58.200 0.587 0.000 0.991 447 S CB -1.012 62.482 63.200 0.491 0.000 0.823 447 S HN 0.323 nan 8.310 nan 0.000 0.469 448 F N 2.511 122.648 119.950 0.312 0.000 2.126 448 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 448 F C 2.268 178.127 175.800 0.098 0.000 1.096 448 F CA 1.290 59.429 58.000 0.231 0.000 1.255 448 F CB -0.933 38.274 39.000 0.345 0.000 0.997 448 F HN 0.225 nan 8.300 nan 0.000 0.479 449 G N 1.130 109.978 108.800 0.080 0.000 2.446 449 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.217 449 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.217 449 G C 1.655 176.581 174.900 0.043 0.000 1.168 449 G CA 1.141 46.076 45.100 -0.275 0.000 0.771 449 G HN 0.356 nan 8.290 nan 0.000 0.551 450 I N 0.737 121.534 120.570 0.378 0.000 2.208 450 I HA -0.108 4.061 4.170 -0.002 0.000 0.245 450 I C 2.707 178.897 176.117 0.121 0.000 1.097 450 I CA 0.799 62.274 61.300 0.293 0.000 1.363 450 I CB -1.171 36.983 38.000 0.258 0.000 1.051 450 I HN 0.176 nan 8.210 nan 0.000 0.413 451 L N 0.321 121.576 121.223 0.054 0.000 2.083 451 L HA -0.211 4.128 4.340 -0.002 0.000 0.209 451 L C 2.601 179.363 176.870 -0.179 0.000 1.083 451 L CA 1.157 55.968 54.840 -0.049 0.000 0.752 451 L CB -0.100 41.881 42.059 -0.131 0.000 0.899 451 L HN 0.175 nan 8.230 nan 0.000 0.433 452 L N -0.648 120.381 121.223 -0.323 0.000 2.079 452 L HA -0.234 4.104 4.340 -0.002 0.000 0.210 452 L C 2.724 179.520 176.870 -0.124 0.000 1.081 452 L CA 1.902 56.570 54.840 -0.287 0.000 0.752 452 L CB -0.986 40.860 42.059 -0.355 0.000 0.896 452 L HN 0.488 nan 8.230 nan 0.000 0.433 453 T N -3.246 111.282 114.554 -0.044 0.000 2.821 453 T HA -0.174 4.175 4.350 -0.002 0.000 0.267 453 T C 1.575 176.275 174.700 0.000 0.000 1.046 453 T CA 1.184 63.287 62.100 0.006 0.000 1.139 453 T CB -0.279 68.617 68.868 0.048 0.000 0.871 453 T HN 0.391 nan 8.240 nan 0.000 0.454 454 E N 1.115 121.325 120.200 0.018 0.000 2.077 454 E HA -0.034 4.314 4.350 -0.002 0.000 0.193 454 E C 2.258 178.872 176.600 0.024 0.000 0.989 454 E CA 1.185 57.614 56.400 0.049 0.000 0.800 454 E CB -0.397 29.369 29.700 0.110 0.000 0.746 454 E HN 0.462 nan 8.360 nan 0.000 0.452 455 L N 0.787 122.004 121.223 -0.009 0.000 1.994 455 L HA -0.178 4.160 4.340 -0.002 0.000 0.208 455 L C 2.851 179.720 176.870 -0.003 0.000 1.071 455 L CA 1.788 56.623 54.840 -0.008 0.000 0.745 455 L CB -0.709 41.323 42.059 -0.044 0.000 0.892 455 L HN 0.295 nan 8.230 nan 0.000 0.431 456 T N -4.896 109.648 114.554 -0.016 0.000 3.035 456 T HA -0.095 4.254 4.350 -0.002 0.000 0.268 456 T C 1.477 176.180 174.700 0.006 0.000 1.109 456 T CA 1.168 63.265 62.100 -0.004 0.000 1.119 456 T CB -0.564 68.297 68.868 -0.013 0.000 0.900 456 T HN 0.456 nan 8.240 nan 0.000 0.503 457 T N -1.145 113.412 114.554 0.005 0.000 3.069 457 T HA 0.303 4.652 4.350 -0.002 0.000 0.252 457 T C 0.536 175.240 174.700 0.007 0.000 1.053 457 T CA -0.561 61.542 62.100 0.005 0.000 0.964 457 T CB -0.509 68.361 68.868 0.003 0.000 1.005 457 T HN 0.448 nan 8.240 nan 0.000 0.532 458 K N 1.055 121.461 120.400 0.010 0.000 3.148 458 K HA -0.152 4.167 4.320 -0.002 0.000 0.267 458 K C 0.880 177.488 176.600 0.013 0.000 0.996 458 K CA 0.365 56.656 56.287 0.006 0.000 0.737 458 K CB -2.053 30.436 32.500 -0.018 0.000 1.308 458 K HN 0.919 nan 8.250 nan 0.000 0.470 459 G N 0.063 108.884 108.800 0.036 0.000 2.148 459 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.203 459 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.203 459 G C -0.017 174.923 174.900 0.067 0.000 0.993 459 G CA 0.112 45.246 45.100 0.057 0.000 0.661 459 G HN 0.421 nan 8.290 nan 0.000 0.518 460 R N 0.284 120.815 120.500 0.051 0.000 2.582 460 R HA 0.516 4.855 4.340 -0.002 0.000 0.271 460 R C 0.706 177.050 176.300 0.074 0.000 1.078 460 R CA -0.322 55.807 56.100 0.048 0.000 1.127 460 R CB 0.588 30.899 30.300 0.018 0.000 1.038 460 R HN 0.052 nan 8.270 nan 0.000 0.500 461 V N 5.922 125.885 119.914 0.082 0.000 2.715 461 V HA 0.132 4.250 4.120 -0.002 0.000 0.299 461 V C -1.661 174.400 176.094 -0.056 0.000 1.054 461 V CA -1.071 61.285 62.300 0.093 0.000 1.077 461 V CB 0.914 32.809 31.823 0.119 0.000 0.972 461 V HN 0.853 nan 8.190 nan 0.000 0.484 462 P HA 0.095 nan 4.420 nan 0.000 0.272 462 P C -0.632 176.533 177.300 -0.225 0.000 1.230 462 P CA -0.134 62.742 63.100 -0.373 0.000 0.788 462 P CB 0.092 31.421 31.700 -0.617 0.000 0.949 463 Y N -2.324 117.883 120.300 -0.156 0.000 3.001 463 Y HA -0.175 4.373 4.550 -0.003 0.000 0.207 463 Y C -1.370 174.484 175.900 -0.078 0.000 1.231 463 Y CA -0.184 57.861 58.100 -0.092 0.000 1.024 463 Y CB -2.725 35.663 38.460 -0.120 0.000 1.267 463 Y HN 0.380 nan 8.280 nan 0.000 0.501 464 P HA 0.092 nan 4.420 nan 0.000 0.262 464 P C 1.274 178.589 177.300 0.025 0.000 1.182 464 P CA 1.831 64.943 63.100 0.020 0.000 0.761 464 P CB 1.195 32.898 31.700 0.005 0.000 0.795 465 G N 2.500 111.312 108.800 0.020 0.000 2.284 465 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.247 465 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.247 465 G C 0.191 175.088 174.900 -0.006 0.000 1.012 465 G CA 0.142 45.245 45.100 0.006 0.000 0.618 465 G HN 0.497 nan 8.290 nan 0.000 0.521 466 M N 1.363 120.961 119.600 -0.003 0.000 2.274 466 M HA 0.575 5.054 4.480 -0.002 0.000 0.344 466 M C 0.961 177.239 176.300 -0.037 0.000 1.161 466 M CA -0.638 54.639 55.300 -0.038 0.000 1.126 466 M CB 1.722 34.287 32.600 -0.059 0.000 1.522 466 M HN 0.452 nan 8.290 nan 0.000 0.461 467 V N -0.229 119.651 119.914 -0.057 0.000 2.973 467 V HA 0.402 4.521 4.120 -0.002 0.000 0.314 467 V C 0.857 176.906 176.094 -0.075 0.000 1.066 467 V CA -0.858 61.415 62.300 -0.045 0.000 1.021 467 V CB 1.031 32.833 31.823 -0.035 0.000 1.076 467 V HN 0.845 nan 8.190 nan 0.000 0.462 468 N N 1.074 119.743 118.700 -0.052 0.000 2.061 468 N HA -0.193 4.546 4.740 -0.002 0.000 0.193 468 N C 1.775 177.225 175.510 -0.100 0.000 1.030 468 N CA 2.228 55.236 53.050 -0.069 0.000 0.856 468 N CB -0.642 37.832 38.487 -0.022 0.000 1.023 468 N HN 0.780 nan 8.380 nan 0.000 0.424 469 R N 1.343 121.796 120.500 -0.079 0.000 2.115 469 R HA -0.086 4.252 4.340 -0.002 0.000 0.230 469 R C 1.916 178.152 176.300 -0.106 0.000 1.111 469 R CA 1.153 57.202 56.100 -0.084 0.000 0.976 469 R CB -0.075 30.188 30.300 -0.063 0.000 0.870 469 R HN 0.400 nan 8.270 nan 0.000 0.445 470 E N -0.028 120.103 120.200 -0.114 0.000 2.072 470 E HA -0.131 4.218 4.350 -0.002 0.000 0.191 470 E C 1.847 178.332 176.600 -0.192 0.000 0.985 470 E CA 1.237 57.555 56.400 -0.136 0.000 0.801 470 E CB 0.117 29.741 29.700 -0.127 0.000 0.750 470 E HN 0.159 nan 8.360 nan 0.000 0.452 471 V N 1.178 120.943 119.914 -0.249 0.000 2.295 471 V HA -0.256 3.862 4.120 -0.002 0.000 0.246 471 V C 2.473 178.385 176.094 -0.303 0.000 1.049 471 V CA 1.334 63.391 62.300 -0.404 0.000 1.024 471 V CB -0.505 30.959 31.823 -0.597 0.000 0.648 471 V HN 0.308 nan 8.190 nan 0.000 0.447 472 L N 0.439 121.528 121.223 -0.224 0.000 2.012 472 L HA -0.209 4.129 4.340 -0.002 0.000 0.210 472 L C 2.245 179.041 176.870 -0.123 0.000 1.073 472 L CA 2.447 57.186 54.840 -0.170 0.000 0.748 472 L CB -0.984 40.989 42.059 -0.143 0.000 0.891 472 L HN 0.475 nan 8.230 nan 0.000 0.431 473 D N -1.750 118.584 120.400 -0.110 0.000 2.084 473 D HA -0.185 4.453 4.640 -0.002 0.000 0.196 473 D C 2.029 178.297 176.300 -0.054 0.000 0.985 473 D CA 1.145 55.100 54.000 -0.075 0.000 0.826 473 D CB 0.068 40.823 40.800 -0.074 0.000 0.978 473 D HN 0.238 nan 8.370 nan 0.000 0.456 474 Q N 0.124 119.876 119.800 -0.079 0.000 2.084 474 Q HA -0.069 4.270 4.340 -0.002 0.000 0.202 474 Q C 2.543 178.593 176.000 0.084 0.000 0.978 474 Q CA 0.629 56.413 55.803 -0.032 0.000 0.844 474 Q CB -0.637 28.000 28.738 -0.167 0.000 0.898 474 Q HN 0.278 nan 8.270 nan 0.000 0.426 475 V N 1.786 121.735 119.914 0.058 0.000 2.332 475 V HA -0.223 3.896 4.120 -0.002 0.000 0.248 475 V C 2.465 178.620 176.094 0.101 0.000 1.055 475 V CA 1.870 64.243 62.300 0.122 0.000 1.038 475 V CB -0.504 31.361 31.823 0.070 0.000 0.651 475 V HN 0.382 nan 8.190 nan 0.000 0.450 476 E N 0.685 120.907 120.200 0.038 0.000 2.118 476 E HA -0.244 4.105 4.350 -0.002 0.000 0.195 476 E C 2.283 178.915 176.600 0.054 0.000 0.992 476 E CA 1.423 57.845 56.400 0.037 0.000 0.804 476 E CB -0.129 29.575 29.700 0.005 0.000 0.741 476 E HN 0.549 nan 8.360 nan 0.000 0.458 477 R N -1.244 119.289 120.500 0.055 0.000 2.339 477 R HA -0.008 4.330 4.340 -0.002 0.000 0.199 477 R C 1.393 177.745 176.300 0.087 0.000 1.018 477 R CA 0.591 56.727 56.100 0.060 0.000 1.036 477 R CB 0.113 30.443 30.300 0.050 0.000 0.899 477 R HN 0.341 nan 8.270 nan 0.000 0.473 478 G N -0.196 108.671 108.800 0.111 0.000 2.184 478 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.206 478 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.206 478 G C -0.169 174.809 174.900 0.130 0.000 0.995 478 G CA -0.289 44.878 45.100 0.111 0.000 0.651 478 G HN 0.391 nan 8.290 nan 0.000 0.511 479 Y N 2.796 123.127 120.300 0.052 0.000 2.511 479 Y HA 0.581 5.130 4.550 -0.003 0.000 0.332 479 Y C 0.534 176.478 175.900 0.072 0.000 1.177 479 Y CA -0.018 58.116 58.100 0.057 0.000 1.422 479 Y CB 0.510 38.996 38.460 0.043 0.000 1.271 479 Y HN 0.201 nan 8.280 nan 0.000 0.550 480 R N 6.057 126.088 120.500 -0.782 0.000 2.725 480 R HA 0.325 4.664 4.340 -0.002 0.000 0.277 480 R C -0.844 174.949 176.300 -0.844 0.000 0.987 480 R CA -1.173 54.573 56.100 -0.590 0.000 0.901 480 R CB 1.770 31.979 30.300 -0.151 0.000 1.207 480 R HN 0.871 nan 8.270 nan 0.000 0.463 481 M N 4.150 123.406 119.600 -0.574 0.000 2.251 481 M HA 0.063 4.542 4.480 -0.002 0.000 0.343 481 M C -1.645 174.651 176.300 -0.007 0.000 1.245 481 M CA -0.508 54.608 55.300 -0.306 0.000 1.061 481 M CB 0.233 32.619 32.600 -0.356 0.000 1.723 481 M HN 0.166 nan 8.290 nan 0.000 0.449 482 P HA 0.057 nan 4.420 nan 0.000 0.276 482 P C -0.666 176.364 177.300 -0.449 0.000 1.261 482 P CA -0.667 62.312 63.100 -0.202 0.000 0.800 482 P CB 0.540 32.167 31.700 -0.121 0.000 1.066 483 C N 2.459 121.231 119.300 -0.879 0.000 2.592 483 C HA 0.139 4.597 4.460 -0.002 0.000 0.408 483 C C -1.847 173.008 174.990 -0.225 0.000 1.436 483 C CA -0.821 57.809 59.018 -0.646 0.000 1.595 483 C CB -1.783 25.683 27.740 -0.457 0.000 2.487 483 C HN 0.405 nan 8.230 nan 0.000 0.610 484 P HA 0.221 nan 4.420 nan 0.000 0.269 484 P C -2.497 174.784 177.300 -0.031 0.000 1.215 484 P CA -0.719 62.353 63.100 -0.047 0.000 0.780 484 P CB -0.154 31.537 31.700 -0.014 0.000 0.898 485 P HA -0.043 nan 4.420 nan 0.000 0.262 485 P C 0.121 177.432 177.300 0.018 0.000 1.182 485 P CA 0.744 63.843 63.100 -0.002 0.000 0.761 485 P CB -0.022 31.678 31.700 0.000 0.000 0.795 486 E N -1.736 118.481 120.200 0.030 0.000 3.916 486 E HA -0.256 4.092 4.350 -0.002 0.000 0.331 486 E C 0.052 176.705 176.600 0.088 0.000 0.729 486 E CA 0.412 56.848 56.400 0.060 0.000 1.222 486 E CB -1.750 27.988 29.700 0.064 0.000 1.633 486 E HN 0.496 nan 8.360 nan 0.000 0.437 487 C N 2.002 121.340 119.300 0.062 0.000 2.435 487 C HA 0.392 4.850 4.460 -0.002 0.000 0.375 487 C C -2.054 172.992 174.990 0.093 0.000 1.281 487 C CA -1.739 57.324 59.018 0.074 0.000 1.963 487 C CB -0.134 27.628 27.740 0.037 0.000 2.490 487 C HN 0.039 nan 8.230 nan 0.000 0.557 488 P HA 0.120 nan 4.420 nan 0.000 0.268 488 P C 0.397 177.779 177.300 0.137 0.000 1.205 488 P CA 0.399 63.594 63.100 0.158 0.000 0.771 488 P CB 0.514 32.354 31.700 0.233 0.000 0.858 489 E N 2.281 122.550 120.200 0.115 0.000 2.209 489 E HA -0.192 4.156 4.350 -0.002 0.000 0.196 489 E C 1.626 178.312 176.600 0.145 0.000 0.993 489 E CA 1.961 58.435 56.400 0.122 0.000 0.819 489 E CB -0.601 29.153 29.700 0.090 0.000 0.745 489 E HN 0.443 nan 8.360 nan 0.000 0.477 490 S N -0.336 115.460 115.700 0.159 0.000 2.399 490 S HA -0.120 4.349 4.470 -0.002 0.000 0.231 490 S C 2.064 176.814 174.600 0.251 0.000 1.022 490 S CA 0.890 59.212 58.200 0.203 0.000 0.983 490 S CB -0.387 62.943 63.200 0.217 0.000 0.803 490 S HN 0.353 nan 8.310 nan 0.000 0.480 491 L N 0.708 122.066 121.223 0.225 0.000 2.095 491 L HA -0.050 4.288 4.340 -0.002 0.000 0.204 491 L C 2.973 179.826 176.870 -0.028 0.000 1.080 491 L CA 1.720 56.609 54.840 0.081 0.000 0.759 491 L CB -0.596 41.438 42.059 -0.043 0.000 0.914 491 L HN 0.557 nan 8.230 nan 0.000 0.439 492 H N -0.405 118.621 119.070 -0.075 0.000 2.387 492 H HA -0.222 4.333 4.556 -0.002 0.000 0.299 492 H C 1.657 176.875 175.328 -0.183 0.000 1.090 492 H CA 1.643 57.610 56.048 -0.135 0.000 1.332 492 H CB 0.213 29.936 29.762 -0.065 0.000 1.386 492 H HN 0.376 nan 8.280 nan 0.000 0.516 493 D N 0.537 120.830 120.400 -0.180 0.000 2.144 493 D HA -0.143 4.495 4.640 -0.002 0.000 0.199 493 D C 2.373 178.465 176.300 -0.346 0.000 0.984 493 D CA 0.620 54.476 54.000 -0.240 0.000 0.834 493 D CB 0.035 40.788 40.800 -0.078 0.000 0.955 493 D HN 0.336 nan 8.370 nan 0.000 0.465 494 L N 0.541 121.566 121.223 -0.330 0.000 2.056 494 L HA -0.121 4.218 4.340 -0.002 0.000 0.207 494 L C 2.446 178.990 176.870 -0.542 0.000 1.078 494 L CA 1.326 55.909 54.840 -0.429 0.000 0.749 494 L CB -0.390 41.432 42.059 -0.395 0.000 0.901 494 L HN -0.009 nan 8.230 nan 0.000 0.433 495 M N -2.023 117.164 119.600 -0.687 0.000 2.108 495 M HA -0.276 4.202 4.480 -0.002 0.000 0.261 495 M C 2.401 177.785 176.300 -1.527 0.000 1.066 495 M CA 1.855 56.414 55.300 -1.235 0.000 1.107 495 M CB -0.866 30.924 32.600 -1.349 0.000 1.356 495 M HN 0.344 nan 8.290 nan 0.000 0.406 496 C N 0.295 119.006 119.300 -0.982 0.000 2.440 496 C HA -0.131 4.327 4.460 -0.002 0.000 0.278 496 C C 2.714 177.457 174.990 -0.412 0.000 1.295 496 C CA 0.825 59.510 59.018 -0.555 0.000 1.738 496 C CB -1.061 26.431 27.740 -0.413 0.000 1.987 496 C HN 0.565 nan 8.230 nan 0.000 0.492 497 Q N -0.668 118.873 119.800 -0.432 0.000 2.084 497 Q HA -0.211 4.128 4.340 -0.002 0.000 0.202 497 Q C 2.297 178.100 176.000 -0.328 0.000 0.978 497 Q CA 1.856 57.462 55.803 -0.329 0.000 0.844 497 Q CB -0.326 28.212 28.738 -0.333 0.000 0.898 497 Q HN 0.700 nan 8.270 nan 0.000 0.426 498 C N -0.534 118.478 119.300 -0.479 0.000 2.419 498 C HA -0.122 4.337 4.460 -0.002 0.000 0.283 498 C C 1.194 175.989 174.990 -0.325 0.000 1.373 498 C CA 0.140 58.908 59.018 -0.417 0.000 1.781 498 C CB -0.828 26.595 27.740 -0.529 0.000 1.886 498 C HN 0.612 nan 8.230 nan 0.000 0.520 499 W N 1.107 122.115 121.300 -0.486 0.000 3.194 499 W HA 0.350 5.009 4.660 -0.003 0.000 0.408 499 W C 0.758 177.116 176.519 -0.268 0.000 1.072 499 W CA -1.013 55.825 57.345 -0.844 0.000 1.953 499 W CB -1.059 27.768 29.460 -1.055 0.000 1.091 499 W HN 0.296 nan 8.180 nan 0.000 0.699 500 R N 1.314 121.868 120.500 0.090 0.000 2.623 500 R HA -0.004 4.335 4.340 -0.002 0.000 0.271 500 R C 1.820 178.284 176.300 0.273 0.000 1.043 500 R CA 0.221 56.397 56.100 0.127 0.000 1.083 500 R CB 1.021 31.340 30.300 0.032 0.000 0.974 500 R HN -0.022 nan 8.270 nan 0.000 0.436 501 K N 1.506 122.036 120.400 0.217 0.000 2.026 501 K HA -0.171 4.148 4.320 -0.002 0.000 0.208 501 K C 0.248 176.929 176.600 0.135 0.000 1.048 501 K CA 1.364 57.776 56.287 0.207 0.000 0.929 501 K CB 0.034 32.612 32.500 0.130 0.000 0.713 501 K HN 0.497 nan 8.250 nan 0.000 0.439 502 D N 1.118 121.569 120.400 0.086 0.000 2.338 502 D HA 0.038 4.677 4.640 -0.002 0.000 0.255 502 D C -1.675 174.657 176.300 0.054 0.000 1.237 502 D CA -2.281 51.747 54.000 0.047 0.000 0.883 502 D CB 1.506 42.318 40.800 0.019 0.000 1.087 502 D HN 0.063 nan 8.370 nan 0.000 0.485 503 P HA -0.161 nan 4.420 nan 0.000 0.216 503 P C 0.824 178.133 177.300 0.015 0.000 1.150 503 P CA 0.922 64.053 63.100 0.052 0.000 0.837 503 P CB 0.472 32.189 31.700 0.028 0.000 0.786 504 E N 0.139 120.337 120.200 -0.003 0.000 2.338 504 E HA -0.131 4.217 4.350 -0.002 0.000 0.197 504 E C 1.688 178.264 176.600 -0.041 0.000 1.007 504 E CA 0.745 57.132 56.400 -0.022 0.000 0.849 504 E CB -0.383 29.304 29.700 -0.022 0.000 0.774 504 E HN 0.537 nan 8.360 nan 0.000 0.506 505 E N 0.342 120.521 120.200 -0.035 0.000 2.478 505 E HA 0.026 4.374 4.350 -0.002 0.000 0.194 505 E C 0.311 176.855 176.600 -0.092 0.000 1.045 505 E CA -0.116 56.248 56.400 -0.061 0.000 0.868 505 E CB 0.238 29.912 29.700 -0.043 0.000 0.885 505 E HN -0.011 nan 8.360 nan 0.000 0.505 506 R N 2.083 122.539 120.500 -0.073 0.000 2.490 506 R HA 0.113 4.452 4.340 -0.002 0.000 0.280 506 R C -2.208 173.982 176.300 -0.183 0.000 1.077 506 R CA -1.477 54.555 56.100 -0.113 0.000 1.065 506 R CB 0.193 30.465 30.300 -0.046 0.000 1.003 506 R HN -0.028 nan 8.270 nan 0.000 0.470 507 P HA -0.016 nan 4.420 nan 0.000 0.271 507 P C -0.503 176.641 177.300 -0.259 0.000 1.233 507 P CA -0.264 62.660 63.100 -0.295 0.000 0.789 507 P CB 0.469 31.972 31.700 -0.327 0.000 0.951 508 T N -2.071 112.381 114.554 -0.170 0.000 2.882 508 T HA 0.216 4.564 4.350 -0.002 0.000 0.287 508 T C 1.006 175.616 174.700 -0.150 0.000 1.014 508 T CA -0.221 61.799 62.100 -0.133 0.000 1.049 508 T CB -0.046 68.817 68.868 -0.007 0.000 1.001 508 T HN 0.093 nan 8.240 nan 0.000 0.525 509 F N 0.116 120.035 119.950 -0.051 0.000 2.293 509 F HA 0.098 4.623 4.527 -0.003 0.000 0.300 509 F C 2.533 178.294 175.800 -0.066 0.000 1.086 509 F CA 1.099 59.023 58.000 -0.126 0.000 1.375 509 F CB -0.564 38.348 39.000 -0.147 0.000 1.045 509 F HN 0.854 nan 8.300 nan 0.000 0.516 510 E N -0.404 119.890 120.200 0.157 0.000 2.058 510 E HA -0.316 4.032 4.350 -0.002 0.000 0.194 510 E C 2.240 178.904 176.600 0.107 0.000 0.997 510 E CA 1.589 58.057 56.400 0.115 0.000 0.801 510 E CB -0.514 29.247 29.700 0.102 0.000 0.746 510 E HN 0.509 nan 8.360 nan 0.000 0.450 511 Y N 0.973 121.274 120.300 0.001 0.000 2.145 511 Y HA -0.183 4.366 4.550 -0.002 0.000 0.286 511 Y C 1.967 177.881 175.900 0.025 0.000 1.145 511 Y CA 1.719 59.821 58.100 0.004 0.000 1.148 511 Y CB -0.170 38.263 38.460 -0.045 0.000 0.981 511 Y HN 0.041 nan 8.280 nan 0.000 0.507 512 L N 0.300 121.576 121.223 0.087 0.000 2.012 512 L HA -0.297 4.042 4.340 -0.002 0.000 0.210 512 L C 2.748 179.619 176.870 0.003 0.000 1.073 512 L CA 2.029 56.870 54.840 0.000 0.000 0.748 512 L CB -0.783 41.189 42.059 -0.145 0.000 0.891 512 L HN 0.355 nan 8.230 nan 0.000 0.431 513 Q N 0.051 119.852 119.800 0.003 0.000 2.061 513 Q HA -0.266 4.072 4.340 -0.002 0.000 0.204 513 Q C 2.263 178.268 176.000 0.008 0.000 0.984 513 Q CA 2.078 57.894 55.803 0.023 0.000 0.846 513 Q CB -0.120 28.638 28.738 0.033 0.000 0.902 513 Q HN 0.517 nan 8.270 nan 0.000 0.421 514 A N 0.278 123.077 122.820 -0.036 0.000 1.902 514 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 514 A C 1.881 179.409 177.584 -0.094 0.000 1.181 514 A CA 1.346 53.344 52.037 -0.066 0.000 0.623 514 A CB -1.053 17.894 19.000 -0.087 0.000 0.818 514 A HN 0.639 nan 8.150 nan 0.000 0.443 515 F N 0.455 120.203 119.950 -0.337 0.000 2.126 515 F HA -0.138 4.387 4.527 -0.003 0.000 0.299 515 F C 1.813 177.561 175.800 -0.086 0.000 1.096 515 F CA 1.822 59.646 58.000 -0.294 0.000 1.255 515 F CB -0.137 38.590 39.000 -0.456 0.000 0.997 515 F HN 0.140 nan 8.300 nan 0.000 0.479 516 L N -0.286 120.991 121.223 0.091 0.000 2.179 516 L HA -0.093 4.246 4.340 -0.002 0.000 0.208 516 L C 2.283 179.154 176.870 0.002 0.000 1.096 516 L CA 1.051 55.911 54.840 0.032 0.000 0.779 516 L CB -0.687 41.439 42.059 0.113 0.000 0.922 516 L HN 0.091 nan 8.230 nan 0.000 0.443 517 E N 0.256 120.461 120.200 0.008 0.000 2.077 517 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 517 E C 0.897 177.503 176.600 0.010 0.000 0.989 517 E CA 1.300 57.714 56.400 0.022 0.000 0.800 517 E CB 0.057 29.767 29.700 0.016 0.000 0.746 517 E HN 0.441 nan 8.360 nan 0.000 0.452 518 D N -0.798 119.564 120.400 -0.064 0.000 2.340 518 D HA -0.040 4.598 4.640 -0.002 0.000 0.217 518 D C 1.003 177.200 176.300 -0.171 0.000 1.081 518 D CA -0.016 53.928 54.000 -0.093 0.000 0.842 518 D CB -0.066 40.660 40.800 -0.123 0.000 0.934 518 D HN 0.175 nan 8.370 nan 0.000 0.511 519 Y N 0.667 120.739 120.300 -0.380 0.000 2.102 519 Y HA -0.287 4.262 4.550 -0.002 0.000 0.280 519 Y C 1.375 176.947 175.900 -0.547 0.000 1.178 519 Y CA 1.690 59.404 58.100 -0.643 0.000 1.146 519 Y CB -0.331 37.665 38.460 -0.772 0.000 0.968 519 Y HN -0.099 nan 8.280 nan 0.000 0.504 520 F N -1.357 118.510 119.950 -0.137 0.000 2.811 520 F HA 0.003 4.529 4.527 -0.003 0.000 0.301 520 F C 2.036 177.751 175.800 -0.141 0.000 1.151 520 F CA 1.111 59.014 58.000 -0.160 0.000 1.412 520 F CB -0.216 38.760 39.000 -0.041 0.000 1.113 520 F HN -0.049 nan 8.300 nan 0.000 0.579 521 T N -2.197 112.341 114.554 -0.027 0.000 3.044 521 T HA -0.020 4.329 4.350 -0.002 0.000 0.237 521 T C 2.083 176.717 174.700 -0.109 0.000 1.001 521 T CA 1.012 63.088 62.100 -0.039 0.000 1.160 521 T CB -0.077 68.781 68.868 -0.018 0.000 0.889 521 T HN 0.018 nan 8.240 nan 0.000 0.442 522 S N 1.136 116.730 115.700 -0.178 0.000 2.425 522 S HA 0.013 4.481 4.470 -0.002 0.000 0.225 522 S C 2.050 176.503 174.600 -0.245 0.000 1.024 522 S CA 0.933 59.023 58.200 -0.184 0.000 0.951 522 S CB -0.130 62.960 63.200 -0.185 0.000 0.796 522 S HN 0.458 nan 8.310 nan 0.000 0.498 523 T N 0.668 114.962 114.554 -0.433 0.000 3.056 523 T HA 0.193 4.542 4.350 -0.002 0.000 0.241 523 T C 0.288 174.692 174.700 -0.494 0.000 1.006 523 T CA 0.320 62.122 62.100 -0.497 0.000 1.115 523 T CB 0.220 68.632 68.868 -0.761 0.000 0.939 523 T HN 0.076 nan 8.240 nan 0.000 0.462 524 E N 1.620 121.435 120.200 -0.642 0.000 3.651 524 E HA 0.208 4.557 4.350 -0.002 0.000 0.220 524 E C -2.085 174.460 176.600 -0.092 0.000 1.222 524 E CA -1.586 54.593 56.400 -0.368 0.000 1.114 524 E CB 1.405 30.805 29.700 -0.500 0.000 1.278 524 E HN 0.284 nan 8.360 nan 0.000 0.412 525 P HA -0.123 nan 4.420 nan 0.000 0.220 525 P C 0.586 177.933 177.300 0.080 0.000 1.148 525 P CA 0.978 64.091 63.100 0.022 0.000 0.803 525 P CB 0.531 32.223 31.700 -0.013 0.000 0.782 526 Q N -1.195 118.650 119.800 0.075 0.000 2.201 526 Q HA 0.096 4.435 4.340 -0.002 0.000 0.236 526 Q C -0.101 175.966 176.000 0.113 0.000 0.857 526 Q CA -0.695 55.153 55.803 0.075 0.000 1.025 526 Q CB -0.153 28.604 28.738 0.032 0.000 1.124 526 Q HN 0.278 nan 8.270 nan 0.000 0.473 527 Y N 2.505 122.858 120.300 0.087 0.000 2.497 527 Y HA 0.012 4.560 4.550 -0.003 0.000 0.334 527 Y C -0.333 175.625 175.900 0.098 0.000 1.199 527 Y CA -0.015 58.165 58.100 0.133 0.000 1.425 527 Y CB 0.511 39.150 38.460 0.297 0.000 1.291 527 Y HN 0.067 nan 8.280 nan 0.000 0.562 528 Q N 6.704 125.938 119.800 -0.943 0.000 2.372 528 Q HA 0.500 4.838 4.340 -0.002 0.000 0.273 528 Q C -2.933 172.407 176.000 -1.099 0.000 1.078 528 Q CA -2.618 52.647 55.803 -0.897 0.000 0.806 528 Q CB 2.083 30.616 28.738 -0.342 0.000 1.332 528 Q HN 0.463 nan 8.270 nan 0.000 0.435 529 P HA 0.021 nan 4.420 nan 0.000 0.267 529 P C -0.327 176.917 177.300 -0.093 0.000 1.205 529 P CA 0.359 63.359 63.100 -0.165 0.000 0.765 529 P CB 0.990 32.703 31.700 0.021 0.000 0.828 530 G N 2.338 111.139 108.800 0.002 0.000 2.695 530 G HA2 0.114 4.073 3.960 -0.002 0.000 0.213 530 G HA3 0.114 4.073 3.960 -0.002 0.000 0.213 530 G C 0.695 175.614 174.900 0.032 0.000 1.406 530 G CA -0.342 44.764 45.100 0.009 0.000 1.049 530 G HN 0.438 nan 8.290 nan 0.000 0.573 531 E N -0.241 119.977 120.200 0.030 0.000 2.150 531 E HA -0.070 4.279 4.350 -0.002 0.000 0.193 531 E C 1.449 178.075 176.600 0.043 0.000 0.985 531 E CA 0.894 57.313 56.400 0.032 0.000 0.814 531 E CB 0.157 29.871 29.700 0.023 0.000 0.752 531 E HN 0.340 nan 8.360 nan 0.000 0.466 532 N N -0.976 117.755 118.700 0.051 0.000 2.430 532 N HA 0.159 4.897 4.740 -0.002 0.000 0.235 532 N C 0.430 175.985 175.510 0.076 0.000 1.108 532 N CA 0.214 53.294 53.050 0.050 0.000 0.834 532 N CB 1.339 39.845 38.487 0.032 0.000 1.430 532 N HN -0.022 nan 8.380 nan 0.000 0.463 533 L N 0.000 121.287 121.223 0.107 0.000 2.949 533 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 533 L CA 0.000 54.938 54.840 0.163 0.000 0.813 533 L CB 0.000 42.150 42.059 0.151 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502