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 1bcm_1_B DATA FIRST_RESID 258 DATA SEQUENCE EHLDAMQWIN GDGYLHNVFV RWFNGDVIRP KTWFWQDVKT RKILGWRCDV DATA SEQUENCE SENIDSIRLS FMDVVTRYGI PEDFHITIDN TRGAANKWLT GGAPNRYRFK DATA SEQUENCE VKEDDPKGLF LLMGAKMHWT SVVAGKGWGQ AKPVERAFGV GGLEEYVDKH DATA SEQUENCE PALAGAYTGP NPQAKPDNYG DRAVDAELFL KTLAEGVAMF NARTGRETEM DATA SEQUENCE CGGKLSFDDV FEREYARTIV RKPTEEQKRM LLLPAEAVNV SRKGEFTLKV DATA SEQUENCE GGSLKGAKNV YYNMALMNAG VKKVVVRFDP QQLHSTVYCY TLDGRFICEA DATA SEQUENCE ECL 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 258 E HA 0.000 nan 4.350 nan 0.000 0.291 258 E C 0.000 176.597 176.600 -0.006 0.000 1.382 258 E CA 0.000 56.344 56.400 -0.094 0.000 0.976 258 E CB 0.000 29.635 29.700 -0.108 0.000 0.812 259 H N 1.275 120.474 119.070 0.216 0.000 2.527 259 H HA 0.188 nan 4.556 nan 0.000 0.321 259 H C -0.562 174.887 175.328 0.202 0.000 1.087 259 H CA -0.830 55.325 56.048 0.179 0.000 1.337 259 H CB 1.031 30.849 29.762 0.092 0.000 1.440 259 H HN 0.080 8.490 8.280 0.217 0.000 0.490 260 L N 4.022 125.336 121.223 0.151 0.000 2.350 260 L HA 0.152 nan 4.340 nan 0.000 0.275 260 L C -1.321 175.501 176.870 -0.080 0.000 1.099 260 L CA -0.294 54.434 54.840 -0.185 0.000 0.808 260 L CB 1.712 43.408 42.059 -0.605 0.000 1.149 260 L HN 0.325 8.640 8.230 0.141 0.000 0.442 261 D N 2.783 123.130 120.400 -0.088 0.000 2.272 261 D HA 0.344 nan 4.640 nan 0.000 0.247 261 D C -0.989 175.283 176.300 -0.046 0.000 0.990 261 D CA -1.114 52.860 54.000 -0.042 0.000 0.931 261 D CB 3.086 43.885 40.800 -0.002 0.000 1.195 261 D HN 0.044 8.333 8.370 -0.135 0.000 0.477 262 A N 1.173 123.969 122.820 -0.040 0.000 2.462 262 A HA -0.105 nan 4.320 nan 0.000 0.243 262 A C 0.021 177.655 177.584 0.083 0.000 1.076 262 A CA 0.998 53.032 52.037 -0.004 0.000 0.773 262 A CB 0.361 19.279 19.000 -0.137 0.000 1.010 262 A HN 0.468 8.580 8.150 -0.062 0.000 0.493 263 M N -0.872 118.818 119.600 0.150 0.000 2.937 263 M HA -0.452 nan 4.480 nan 0.000 0.191 263 M C 0.584 177.054 176.300 0.282 0.000 0.626 263 M CA 1.720 57.136 55.300 0.193 0.000 0.728 263 M CB -1.804 30.908 32.600 0.187 0.000 2.616 263 M HN 0.649 9.357 8.290 0.145 -0.332 0.285 264 Q N -1.499 118.429 119.800 0.213 0.000 2.046 264 Q HA -0.177 nan 4.340 nan 0.000 0.200 264 Q C -0.826 175.416 176.000 0.403 0.000 0.975 264 Q CA 3.090 59.067 55.803 0.290 0.000 0.836 264 Q CB 1.370 30.167 28.738 0.099 0.000 0.896 264 Q HN -0.587 7.649 8.270 0.115 0.103 0.428 265 W N -2.116 119.170 121.300 -0.024 0.000 2.424 265 W HA 0.514 nan 4.660 nan 0.000 0.318 265 W C -2.142 174.386 176.519 0.016 0.000 1.016 265 W CA -2.961 54.367 57.345 -0.028 0.000 1.268 265 W CB 1.588 30.890 29.460 -0.264 0.000 1.297 265 W HN -0.645 7.631 8.180 0.159 0.000 0.428 266 I N 3.006 123.748 120.570 0.287 0.000 2.441 266 I HA 0.692 nan 4.170 nan 0.000 0.295 266 I C -3.044 173.181 176.117 0.179 0.000 0.994 266 I CA -2.171 59.200 61.300 0.119 0.000 1.144 266 I CB 2.512 40.606 38.000 0.157 0.000 1.314 266 I HN 0.679 9.132 8.210 0.405 0.000 0.445 267 N N 4.509 123.247 118.700 0.063 0.000 2.372 267 N HA 0.615 nan 4.740 nan 0.000 0.291 267 N C -1.146 174.422 175.510 0.097 0.000 1.024 267 N CA -1.336 51.761 53.050 0.078 0.000 0.873 267 N CB 3.502 41.883 38.487 -0.176 0.000 1.206 267 N HN 0.699 8.948 8.380 -0.047 0.103 0.486 268 G N 2.497 111.296 108.800 -0.001 0.000 2.379 268 G HA2 0.312 nan 3.960 nan 0.000 0.327 268 G HA3 0.312 nan 3.960 nan 0.000 0.327 268 G C -2.792 171.548 174.900 -0.933 0.000 1.145 268 G CA -0.959 43.735 45.100 -0.677 0.000 0.905 268 G HN 0.465 8.838 8.290 0.138 0.000 0.466 269 D N 2.843 122.333 120.400 -1.517 0.000 2.859 269 D HA 0.323 nan 4.640 nan 0.000 0.223 269 D C -1.744 173.719 176.300 -1.395 0.000 1.218 269 D CA -1.086 52.200 54.000 -1.190 0.000 0.850 269 D CB 3.857 44.337 40.800 -0.533 0.000 1.656 269 D HN 0.260 7.646 8.370 -1.640 0.000 0.484 270 G N 1.383 109.625 108.800 -0.929 0.000 2.412 270 G HA2 0.525 nan 3.960 nan 0.000 0.318 270 G HA3 0.525 nan 3.960 nan 0.000 0.318 270 G C -1.874 173.085 174.900 0.099 0.000 1.146 270 G CA -0.856 43.959 45.100 -0.476 0.000 0.882 270 G HN 0.128 8.051 8.290 -0.611 0.000 0.501 271 Y N 4.048 124.403 120.300 0.092 0.000 2.406 271 Y HA 0.208 nan 4.550 nan 0.000 0.340 271 Y C -2.241 173.675 175.900 0.028 0.000 0.975 271 Y CA -1.225 56.901 58.100 0.043 0.000 1.056 271 Y CB 4.005 42.468 38.460 0.005 0.000 1.210 271 Y HN 0.780 9.242 8.280 0.303 0.000 0.448 272 L N 8.228 129.119 121.223 -0.553 0.000 2.265 272 L HA 0.344 nan 4.340 nan 0.000 0.289 272 L C -1.324 175.032 176.870 -0.856 0.000 1.033 272 L CA -1.380 53.171 54.840 -0.481 0.000 0.814 272 L CB 0.842 42.757 42.059 -0.240 0.000 1.203 272 L HN 0.266 8.195 8.230 -0.502 0.000 0.423 273 H N 6.619 125.414 119.070 -0.458 0.000 2.652 273 H HA 0.072 nan 4.556 nan 0.000 0.349 273 H C 0.751 175.914 175.328 -0.276 0.000 1.099 273 H CA 0.782 56.629 56.048 -0.335 0.000 1.417 273 H CB 1.332 31.042 29.762 -0.088 0.000 1.457 273 H HN 0.508 8.653 8.280 -0.225 0.000 0.568 274 N N 4.485 123.193 118.700 0.014 0.000 2.758 274 N HA 0.101 nan 4.740 nan 0.000 0.293 274 N C -2.158 173.379 175.510 0.045 0.000 1.273 274 N CA -0.292 52.756 53.050 -0.004 0.000 1.022 274 N CB -0.821 37.788 38.487 0.204 0.000 1.334 274 N HN 0.447 9.281 8.380 0.134 -0.373 0.519 275 V N -0.423 119.396 119.914 -0.158 0.000 2.711 275 V HA 0.263 nan 4.120 nan 0.000 0.304 275 V C -1.604 174.240 176.094 -0.417 0.000 1.097 275 V CA -0.864 61.331 62.300 -0.175 0.000 0.906 275 V CB 2.793 34.582 31.823 -0.056 0.000 1.015 275 V HN -0.832 7.127 8.190 -0.261 0.075 0.427 276 F N 7.172 126.943 119.950 -0.298 0.000 2.427 276 F HA 0.184 nan 4.527 nan 0.000 0.352 276 F C -1.038 174.650 175.800 -0.187 0.000 1.100 276 F CA 0.215 58.052 58.000 -0.273 0.000 1.191 276 F CB 1.590 40.388 39.000 -0.337 0.000 1.128 276 F HN -0.246 7.922 8.300 -0.221 0.000 0.533 277 V N 3.742 123.674 119.914 0.031 0.000 2.789 277 V HA 0.453 nan 4.120 nan 0.000 0.311 277 V C -1.858 174.302 176.094 0.109 0.000 1.073 277 V CA -1.676 60.627 62.300 0.005 0.000 0.921 277 V CB 4.031 35.759 31.823 -0.158 0.000 1.009 277 V HN 1.150 9.379 8.190 0.065 0.000 0.426 278 R N 3.832 124.384 120.500 0.086 0.000 2.296 278 R HA 0.342 nan 4.340 nan 0.000 0.327 278 R C -0.288 176.046 176.300 0.056 0.000 1.137 278 R CA -1.360 54.791 56.100 0.086 0.000 1.020 278 R CB 0.665 30.992 30.300 0.046 0.000 1.110 278 R HN 0.284 8.588 8.270 0.056 0.000 0.499 279 W N 6.504 127.728 121.300 -0.127 0.000 1.900 279 W HA -0.169 nan 4.660 nan 0.000 0.357 279 W C 0.991 177.399 176.519 -0.186 0.000 1.390 279 W CA 1.198 58.409 57.345 -0.223 0.000 1.428 279 W CB 1.063 30.471 29.460 -0.086 0.000 1.295 279 W HN 0.633 9.002 8.180 0.314 0.000 0.666 280 F N -0.698 119.009 119.950 -0.406 0.000 2.269 280 F HA -0.379 nan 4.527 nan 0.000 0.301 280 F C 1.019 176.832 175.800 0.022 0.000 1.082 280 F CA 3.297 61.169 58.000 -0.213 0.000 1.360 280 F CB -0.379 38.450 39.000 -0.286 0.000 1.041 280 F HN 0.604 7.841 8.300 -1.771 0.000 0.512 281 N N -3.015 115.875 118.700 0.317 0.000 2.295 281 N HA -0.030 nan 4.740 nan 0.000 0.221 281 N C 1.519 177.137 175.510 0.180 0.000 1.129 281 N CA -1.217 51.982 53.050 0.248 0.000 0.836 281 N CB -1.009 37.642 38.487 0.274 0.000 1.040 281 N HN -0.250 8.363 8.380 0.440 0.031 0.494 282 G N 1.377 110.268 108.800 0.152 0.000 2.507 282 G HA2 -0.531 nan 3.960 nan 0.000 0.240 282 G HA3 -0.531 nan 3.960 nan 0.000 0.240 282 G C -0.712 174.258 174.900 0.118 0.000 1.119 282 G CA 1.127 46.292 45.100 0.109 0.000 0.664 282 G HN 0.043 8.239 8.290 0.141 0.179 0.516 283 D N 3.260 123.745 120.400 0.141 0.000 2.586 283 D HA -0.206 nan 4.640 nan 0.000 0.234 283 D C -0.458 175.920 176.300 0.130 0.000 1.132 283 D CA 1.609 55.678 54.000 0.115 0.000 0.860 283 D CB 0.429 41.289 40.800 0.100 0.000 1.159 283 D HN -0.340 8.121 8.370 0.160 0.004 0.490 284 V N 4.305 124.278 119.914 0.097 0.000 2.368 284 V HA 0.466 nan 4.120 nan 0.000 0.266 284 V C -0.246 175.956 176.094 0.180 0.000 1.045 284 V CA -0.152 62.224 62.300 0.126 0.000 0.899 284 V CB -0.274 31.587 31.823 0.065 0.000 1.006 284 V HN 0.232 8.464 8.190 0.069 0.000 0.470 285 I N 3.318 123.991 120.570 0.172 0.000 3.322 285 I HA 0.512 nan 4.170 nan 0.000 0.313 285 I C -2.021 174.059 176.117 -0.062 0.000 1.129 285 I CA -3.041 58.315 61.300 0.093 0.000 0.963 285 I CB 3.927 41.879 38.000 -0.080 0.000 1.273 285 I HN 0.943 9.239 8.210 0.144 0.000 0.473 286 R N -0.345 120.008 120.500 -0.245 0.000 2.229 286 R HA 0.574 nan 4.340 nan 0.000 0.332 286 R C -2.383 173.745 176.300 -0.287 0.000 0.989 286 R CA -2.995 52.864 56.100 -0.403 0.000 0.842 286 R CB 0.639 30.655 30.300 -0.473 0.000 1.119 286 R HN 0.545 8.702 8.270 -0.188 0.000 0.456 287 P HA 0.274 nan 4.420 nan 0.000 0.275 287 P C -1.026 176.351 177.300 0.128 0.000 1.227 287 P CA -0.710 62.297 63.100 -0.156 0.000 0.781 287 P CB 0.496 32.091 31.700 -0.176 0.000 0.906 288 K N 3.196 123.670 120.400 0.124 0.000 2.164 288 K HA 0.670 nan 4.320 nan 0.000 0.258 288 K C -1.107 175.805 176.600 0.521 0.000 0.951 288 K CA -1.009 55.451 56.287 0.287 0.000 0.844 288 K CB 2.440 35.010 32.500 0.117 0.000 1.099 288 K HN 0.462 8.705 8.250 -0.012 0.000 0.435 289 T N 4.110 118.992 114.554 0.547 0.000 2.893 289 T HA 0.613 nan 4.350 nan 0.000 0.293 289 T C -2.116 172.579 174.700 -0.008 0.000 1.027 289 T CA -0.312 61.985 62.100 0.328 0.000 0.988 289 T CB 3.188 72.222 68.868 0.276 0.000 1.043 289 T HN 0.553 9.085 8.240 0.487 0.000 0.461 290 W N 4.925 125.976 121.300 -0.416 0.000 2.429 290 W HA 0.573 nan 4.660 nan 0.000 0.314 290 W C -2.361 173.784 176.519 -0.624 0.000 1.062 290 W CA -2.094 54.836 57.345 -0.691 0.000 1.211 290 W CB 2.536 31.555 29.460 -0.735 0.000 1.305 290 W HN 0.319 8.539 8.180 0.065 0.000 0.476 291 F N 5.268 124.705 119.950 -0.855 0.000 2.492 291 F HA 0.530 nan 4.527 nan 0.000 0.327 291 F C -1.641 173.702 175.800 -0.761 0.000 1.079 291 F CA -1.280 56.405 58.000 -0.525 0.000 0.967 291 F CB 3.462 42.210 39.000 -0.420 0.000 1.169 291 F HN 0.781 8.387 8.300 -1.157 0.000 0.472 292 W N 1.440 122.775 121.300 0.058 0.000 2.532 292 W HA 0.388 nan 4.660 nan 0.000 0.321 292 W C -2.091 174.409 176.519 -0.032 0.000 1.037 292 W CA -1.446 55.907 57.345 0.013 0.000 1.220 292 W CB 2.789 32.317 29.460 0.114 0.000 1.361 292 W HN 0.482 8.874 8.180 0.353 0.000 0.468 293 Q N 4.334 124.210 119.800 0.126 0.000 2.337 293 Q HA 0.479 nan 4.340 nan 0.000 0.270 293 Q C -1.987 173.955 176.000 -0.096 0.000 1.043 293 Q CA -1.757 54.015 55.803 -0.053 0.000 0.794 293 Q CB 4.646 33.278 28.738 -0.176 0.000 1.281 293 Q HN 1.009 9.260 8.270 0.155 0.112 0.446 294 D N 6.237 126.547 120.400 -0.149 0.000 2.346 294 D HA 0.014 nan 4.640 nan 0.000 0.260 294 D C 0.529 176.681 176.300 -0.246 0.000 1.252 294 D CA 0.339 54.250 54.000 -0.149 0.000 0.895 294 D CB 0.591 41.316 40.800 -0.123 0.000 1.097 294 D HN -0.116 8.145 8.370 -0.181 0.000 0.489 295 V N 6.918 126.624 119.914 -0.346 0.000 2.392 295 V HA -0.424 nan 4.120 nan 0.000 0.249 295 V C 0.844 176.730 176.094 -0.346 0.000 1.059 295 V CA 3.769 65.772 62.300 -0.494 0.000 1.051 295 V CB -0.325 30.911 31.823 -0.978 0.000 0.658 295 V HN 0.004 7.994 8.190 -0.334 0.000 0.455 296 K N -3.290 116.965 120.400 -0.242 0.000 1.985 296 K HA -0.211 nan 4.320 nan 0.000 0.210 296 K C 1.557 178.048 176.600 -0.182 0.000 1.047 296 K CA 2.563 58.743 56.287 -0.178 0.000 0.932 296 K CB 0.139 32.565 32.500 -0.123 0.000 0.716 296 K HN -0.036 8.088 8.250 -0.209 0.000 0.439 297 T N -6.529 107.928 114.554 -0.161 0.000 3.067 297 T HA 0.113 nan 4.350 nan 0.000 0.257 297 T C 1.263 175.648 174.700 -0.525 0.000 1.105 297 T CA 0.325 62.305 62.100 -0.200 0.000 1.104 297 T CB 0.763 69.636 68.868 0.009 0.000 0.925 297 T HN -0.522 7.883 8.240 -0.111 -0.231 0.498 298 R N -3.799 116.372 120.500 -0.548 0.000 3.892 298 R HA -0.297 nan 4.340 nan 0.000 0.441 298 R C -1.351 174.552 176.300 -0.662 0.000 1.052 298 R CA 0.637 56.270 56.100 -0.777 0.000 1.190 298 R CB -2.581 26.918 30.300 -1.336 0.000 1.808 298 R HN 0.331 8.375 8.270 -0.378 0.000 0.538 299 K N 0.265 120.409 120.400 -0.426 0.000 2.339 299 K HA -0.075 nan 4.320 nan 0.000 0.286 299 K C -0.500 175.981 176.600 -0.198 0.000 1.050 299 K CA -0.128 56.029 56.287 -0.217 0.000 0.956 299 K CB 0.746 33.038 32.500 -0.348 0.000 0.990 299 K HN -0.844 7.109 8.250 -0.390 0.063 0.475 300 I N 7.782 128.301 120.570 -0.085 0.000 2.533 300 I HA -0.127 nan 4.170 nan 0.000 0.284 300 I C -0.065 176.076 176.117 0.041 0.000 1.109 300 I CA 0.910 62.176 61.300 -0.057 0.000 1.412 300 I CB -0.018 37.902 38.000 -0.133 0.000 1.396 300 I HN 0.282 8.851 8.210 0.031 -0.339 0.543 301 L N 5.690 126.968 121.223 0.092 0.000 2.463 301 L HA 0.257 nan 4.340 nan 0.000 0.219 301 L C -0.656 176.377 176.870 0.273 0.000 1.088 301 L CA 0.528 55.432 54.840 0.108 0.000 0.849 301 L CB 0.604 42.651 42.059 -0.020 0.000 1.012 301 L HN 0.563 8.868 8.230 0.125 0.000 0.468 302 G N -6.187 102.862 108.800 0.414 0.000 2.523 302 G HA2 0.163 nan 3.960 nan 0.000 0.291 302 G HA3 0.163 nan 3.960 nan 0.000 0.291 302 G C -3.109 172.086 174.900 0.493 0.000 1.450 302 G CA 0.348 45.618 45.100 0.283 0.000 0.790 302 G HN -0.906 7.676 8.290 0.486 0.000 0.496 303 W N -3.649 117.718 121.300 0.111 0.000 2.982 303 W HA 0.595 nan 4.660 nan 0.000 0.344 303 W C -2.880 173.641 176.519 0.003 0.000 1.215 303 W CA -0.910 56.355 57.345 -0.132 0.000 1.182 303 W CB 2.311 31.460 29.460 -0.520 0.000 1.437 303 W HN 0.034 7.917 8.180 -0.494 0.000 0.570 304 R N -0.857 119.730 120.500 0.145 0.000 2.515 304 R HA 0.279 nan 4.340 nan 0.000 0.278 304 R C -2.099 174.401 176.300 0.335 0.000 1.107 304 R CA -1.210 55.014 56.100 0.206 0.000 0.945 304 R CB 4.229 34.655 30.300 0.210 0.000 1.219 304 R HN 0.065 8.406 8.270 0.118 0.000 0.434 305 C N 3.341 122.899 119.300 0.430 0.000 2.358 305 C HA 0.635 nan 4.460 nan 0.000 0.342 305 C C -1.091 174.186 174.990 0.479 0.000 1.234 305 C CA -1.361 57.953 59.018 0.494 0.000 1.969 305 C CB 0.380 28.491 27.740 0.618 0.000 2.346 305 C HN 0.465 8.951 8.230 0.427 0.000 0.525 306 D N 4.972 125.524 120.400 0.253 0.000 2.639 306 D HA 0.207 nan 4.640 nan 0.000 0.271 306 D C 0.397 176.414 176.300 -0.471 0.000 1.254 306 D CA -0.792 53.201 54.000 -0.012 0.000 0.810 306 D CB 3.221 44.102 40.800 0.136 0.000 1.351 306 D HN 0.323 8.837 8.370 0.240 0.000 0.427 307 V N 0.084 119.550 119.914 -0.747 0.000 2.407 307 V HA -0.194 nan 4.120 nan 0.000 0.248 307 V C -0.148 175.701 176.094 -0.409 0.000 1.055 307 V CA 2.480 64.330 62.300 -0.750 0.000 1.049 307 V CB 0.027 31.462 31.823 -0.646 0.000 0.662 307 V HN 0.419 8.236 8.190 -0.622 0.000 0.455 308 S N -1.939 113.571 115.700 -0.316 0.000 2.998 308 S HA 0.178 nan 4.470 nan 0.000 0.307 308 S C -1.339 173.008 174.600 -0.421 0.000 1.063 308 S CA -1.504 56.506 58.200 -0.316 0.000 0.895 308 S CB 2.356 65.394 63.200 -0.271 0.000 1.362 308 S HN -0.602 7.541 8.310 -0.278 0.000 0.657 309 E N 0.560 120.402 120.200 -0.597 0.000 2.092 309 E HA 0.127 nan 4.350 nan 0.000 0.271 309 E C -1.638 174.649 176.600 -0.522 0.000 0.919 309 E CA -0.672 55.074 56.400 -1.090 0.000 0.760 309 E CB 0.726 29.579 29.700 -1.412 0.000 1.106 309 E HN 0.155 8.225 8.360 -0.483 0.000 0.408 310 N N 0.781 119.365 118.700 -0.194 0.000 2.484 310 N HA 0.127 nan 4.740 nan 0.000 0.269 310 N C -0.775 174.815 175.510 0.133 0.000 1.237 310 N CA -1.095 51.943 53.050 -0.020 0.000 0.838 310 N CB 2.052 40.513 38.487 -0.043 0.000 1.593 310 N HN -0.016 8.348 8.380 -0.026 0.000 0.485 311 I N 0.208 120.816 120.570 0.063 0.000 2.399 311 I HA -0.515 nan 4.170 nan 0.000 0.254 311 I C -0.045 176.113 176.117 0.068 0.000 1.146 311 I CA 3.655 64.976 61.300 0.036 0.000 1.412 311 I CB 0.106 38.107 38.000 0.002 0.000 1.076 311 I HN 0.154 8.378 8.210 0.023 0.000 0.432 312 D N -0.609 119.856 120.400 0.109 0.000 2.104 312 D HA -0.375 nan 4.640 nan 0.000 0.194 312 D C 2.379 178.788 176.300 0.182 0.000 0.994 312 D CA 4.012 58.103 54.000 0.152 0.000 0.830 312 D CB -1.073 39.854 40.800 0.212 0.000 0.959 312 D HN 0.302 8.669 8.370 0.103 0.065 0.452 313 S N -0.041 115.786 115.700 0.211 0.000 2.383 313 S HA -0.318 nan 4.470 nan 0.000 0.229 313 S C 2.233 176.918 174.600 0.142 0.000 1.030 313 S CA 3.194 61.534 58.200 0.234 0.000 1.002 313 S CB -0.139 63.284 63.200 0.371 0.000 0.829 313 S HN -0.550 7.898 8.310 0.231 0.000 0.467 314 I N 2.033 122.574 120.570 -0.048 0.000 2.163 314 I HA -0.455 nan 4.170 nan 0.000 0.240 314 I C 1.229 177.585 176.117 0.398 0.000 1.081 314 I CA 3.477 64.697 61.300 -0.133 0.000 1.353 314 I CB -0.478 37.304 38.000 -0.364 0.000 1.054 314 I HN -0.937 7.142 8.210 -0.039 0.107 0.407 315 R N -0.097 120.619 120.500 0.361 0.000 2.103 315 R HA -0.342 nan 4.340 nan 0.000 0.242 315 R C 2.849 179.379 176.300 0.385 0.000 1.142 315 R CA 3.780 60.149 56.100 0.448 0.000 0.960 315 R CB -0.040 30.404 30.300 0.240 0.000 0.858 315 R HN -0.202 8.199 8.270 0.219 0.000 0.439 316 L N -3.351 118.039 121.223 0.279 0.000 2.162 316 L HA -0.176 nan 4.340 nan 0.000 0.205 316 L C 1.626 178.634 176.870 0.229 0.000 1.086 316 L CA 2.602 57.566 54.840 0.208 0.000 0.778 316 L CB 0.014 42.164 42.059 0.153 0.000 0.928 316 L HN 0.214 8.584 8.230 0.251 0.010 0.446 317 S N 0.934 116.837 115.700 0.339 0.000 2.368 317 S HA -0.412 nan 4.470 nan 0.000 0.225 317 S C 2.127 177.001 174.600 0.458 0.000 1.030 317 S CA 3.221 61.669 58.200 0.414 0.000 0.999 317 S CB -0.231 63.310 63.200 0.568 0.000 0.844 317 S HN 0.043 8.455 8.310 0.355 0.110 0.459 318 F N 3.914 124.090 119.950 0.377 0.000 2.134 318 F HA -0.333 nan 4.527 nan 0.000 0.299 318 F C 1.036 176.757 175.800 -0.133 0.000 1.097 318 F CA 3.140 61.032 58.000 -0.179 0.000 1.264 318 F CB 0.287 39.051 39.000 -0.393 0.000 1.001 318 F HN 0.225 9.001 8.300 0.801 0.005 0.479 319 M N -0.417 119.187 119.600 0.007 0.000 2.159 319 M HA -0.486 nan 4.480 nan 0.000 0.263 319 M C 1.477 177.676 176.300 -0.168 0.000 1.063 319 M CA 3.871 59.112 55.300 -0.098 0.000 1.110 319 M CB -0.356 32.261 32.600 0.028 0.000 1.374 319 M HN -0.612 7.724 8.290 0.226 0.090 0.411 320 D N 0.231 120.567 120.400 -0.106 0.000 2.117 320 D HA -0.246 nan 4.640 nan 0.000 0.198 320 D C 2.495 178.692 176.300 -0.171 0.000 0.982 320 D CA 3.455 57.374 54.000 -0.135 0.000 0.828 320 D CB -0.312 40.407 40.800 -0.134 0.000 0.967 320 D HN -0.280 7.972 8.370 -0.026 0.103 0.464 321 V N 0.086 119.892 119.914 -0.181 0.000 2.261 321 V HA -0.344 nan 4.120 nan 0.000 0.246 321 V C 2.024 177.993 176.094 -0.207 0.000 1.047 321 V CA 4.318 66.530 62.300 -0.146 0.000 1.015 321 V CB -0.580 31.099 31.823 -0.239 0.000 0.642 321 V HN -0.099 7.995 8.190 -0.161 0.000 0.446 322 V N -4.515 115.139 119.914 -0.433 0.000 2.515 322 V HA -0.374 nan 4.120 nan 0.000 0.250 322 V C 2.028 177.974 176.094 -0.246 0.000 1.058 322 V CA 4.404 66.475 62.300 -0.381 0.000 1.064 322 V CB -1.465 30.044 31.823 -0.522 0.000 0.675 322 V HN -0.093 7.723 8.190 -0.624 0.000 0.461 323 T N 2.609 117.023 114.554 -0.234 0.000 2.788 323 T HA -0.245 nan 4.350 nan 0.000 0.268 323 T C 1.550 176.125 174.700 -0.208 0.000 1.044 323 T CA 4.186 66.174 62.100 -0.186 0.000 1.139 323 T CB -0.440 68.332 68.868 -0.161 0.000 0.867 323 T HN 0.035 8.122 8.240 -0.254 0.000 0.454 324 R N -0.440 119.887 120.500 -0.287 0.000 2.066 324 R HA -0.142 nan 4.340 nan 0.000 0.224 324 R C 1.422 177.381 176.300 -0.569 0.000 1.122 324 R CA 2.751 58.558 56.100 -0.488 0.000 0.974 324 R CB 0.856 30.728 30.300 -0.714 0.000 0.871 324 R HN -0.481 7.619 8.270 -0.266 0.011 0.435 325 Y N -6.052 114.191 120.300 -0.094 0.000 2.467 325 Y HA 0.029 nan 4.550 nan 0.000 0.250 325 Y C -0.518 175.392 175.900 0.017 0.000 1.155 325 Y CA -0.293 57.792 58.100 -0.025 0.000 1.249 325 Y CB 1.166 39.561 38.460 -0.108 0.000 1.146 325 Y HN -0.115 8.071 8.280 -0.156 0.000 0.524 326 G N -0.402 108.400 108.800 0.002 0.000 2.829 326 G HA2 -0.412 nan 3.960 nan 0.000 0.628 326 G HA3 -0.412 nan 3.960 nan 0.000 0.628 326 G C -1.500 173.280 174.900 -0.200 0.000 1.412 326 G CA -0.153 44.905 45.100 -0.070 0.000 0.864 326 G HN -0.439 7.711 8.290 -0.070 0.098 0.544 327 I N 1.756 122.181 120.570 -0.242 0.000 2.328 327 I HA 0.273 nan 4.170 nan 0.000 0.287 327 I C -0.975 174.948 176.117 -0.322 0.000 1.012 327 I CA -2.931 58.118 61.300 -0.417 0.000 1.195 327 I CB 1.356 39.209 38.000 -0.245 0.000 1.350 327 I HN 0.519 8.514 8.210 -0.166 0.115 0.464 328 P HA 0.071 nan 4.420 nan 0.000 0.273 328 P C -0.854 176.408 177.300 -0.064 0.000 1.250 328 P CA -0.562 62.435 63.100 -0.171 0.000 0.793 328 P CB 0.774 32.407 31.700 -0.112 0.000 1.011 329 E N -0.111 120.093 120.200 0.005 0.000 2.023 329 E HA -0.394 nan 4.350 nan 0.000 0.196 329 E C -0.049 176.616 176.600 0.108 0.000 1.003 329 E CA 2.834 59.261 56.400 0.046 0.000 0.809 329 E CB 0.254 29.981 29.700 0.044 0.000 0.755 329 E HN -0.051 8.309 8.360 -0.001 0.000 0.449 330 D N -2.934 117.570 120.400 0.174 0.000 2.485 330 D HA 0.052 nan 4.640 nan 0.000 0.229 330 D C -1.599 174.930 176.300 0.381 0.000 1.101 330 D CA -0.936 53.214 54.000 0.248 0.000 0.906 330 D CB -0.062 40.920 40.800 0.305 0.000 1.019 330 D HN -0.254 8.218 8.370 0.170 0.000 0.516 331 F N 4.923 124.909 119.950 0.059 0.000 2.405 331 F HA 0.258 nan 4.527 nan 0.000 0.355 331 F C -1.650 174.116 175.800 -0.057 0.000 1.121 331 F CA -1.852 56.188 58.000 0.065 0.000 1.112 331 F CB 1.421 40.444 39.000 0.039 0.000 1.126 331 F HN -0.191 8.269 8.300 0.267 0.000 0.481 332 H N 7.143 126.218 119.070 0.008 0.000 2.495 332 H HA 0.658 nan 4.556 nan 0.000 0.348 332 H C -1.651 173.587 175.328 -0.149 0.000 1.113 332 H CA -1.089 54.946 56.048 -0.021 0.000 1.195 332 H CB 3.610 33.499 29.762 0.212 0.000 1.521 332 H HN 0.937 9.433 8.280 0.361 0.000 0.509 333 I N 3.135 123.651 120.570 -0.091 0.000 2.466 333 I HA 0.369 nan 4.170 nan 0.000 0.289 333 I C -1.985 174.224 176.117 0.154 0.000 1.026 333 I CA -0.943 60.335 61.300 -0.037 0.000 1.078 333 I CB 3.275 41.083 38.000 -0.320 0.000 1.249 333 I HN 0.763 8.848 8.210 -0.209 0.000 0.429 334 T N 8.721 123.511 114.554 0.394 0.000 2.807 334 T HA 0.693 nan 4.350 nan 0.000 0.279 334 T C -1.728 173.126 174.700 0.257 0.000 0.993 334 T CA -0.670 61.648 62.100 0.363 0.000 0.970 334 T CB 1.392 70.643 68.868 0.638 0.000 0.950 334 T HN 0.549 9.069 8.240 0.466 0.000 0.441 335 I N 6.576 127.223 120.570 0.129 0.000 2.641 335 I HA 0.205 nan 4.170 nan 0.000 0.275 335 I C -2.200 174.089 176.117 0.287 0.000 1.129 335 I CA -0.817 60.617 61.300 0.224 0.000 1.094 335 I CB 2.217 40.355 38.000 0.230 0.000 1.232 335 I HN 0.371 8.581 8.210 0.001 0.000 0.503 336 D N 6.426 126.977 120.400 0.253 0.000 2.389 336 D HA -0.174 nan 4.640 nan 0.000 0.263 336 D C -0.764 175.708 176.300 0.288 0.000 1.255 336 D CA 0.800 54.956 54.000 0.259 0.000 0.914 336 D CB 0.089 41.002 40.800 0.187 0.000 1.116 336 D HN 0.128 8.620 8.370 0.203 0.000 0.502 337 N N 6.372 125.274 118.700 0.337 0.000 2.599 337 N HA 0.228 nan 4.740 nan 0.000 0.309 337 N C 0.863 176.494 175.510 0.200 0.000 1.743 337 N CA -0.313 52.906 53.050 0.281 0.000 0.918 337 N CB 0.940 39.621 38.487 0.323 0.000 1.339 337 N HN -0.281 8.333 8.380 0.391 0.000 0.493 338 T N -3.075 111.586 114.554 0.178 0.000 3.009 338 T HA 0.200 nan 4.350 nan 0.000 0.258 338 T C 1.140 175.900 174.700 0.101 0.000 1.063 338 T CA 1.624 63.804 62.100 0.132 0.000 1.139 338 T CB 0.215 69.159 68.868 0.127 0.000 0.890 338 T HN 0.348 9.017 8.240 0.187 -0.317 0.471 339 R N 1.059 121.622 120.500 0.106 0.000 2.426 339 R HA 0.284 nan 4.340 nan 0.000 0.263 339 R C -0.019 176.333 176.300 0.086 0.000 0.961 339 R CA -0.491 55.660 56.100 0.085 0.000 1.086 339 R CB -0.309 30.040 30.300 0.081 0.000 1.186 339 R HN 0.028 8.372 8.270 0.125 0.000 0.537 340 G N -1.051 107.807 108.800 0.096 0.000 2.189 340 G HA2 -0.375 nan 3.960 nan 0.000 0.267 340 G HA3 -0.375 nan 3.960 nan 0.000 0.267 340 G C 0.747 175.721 174.900 0.122 0.000 0.975 340 G CA 0.399 45.553 45.100 0.090 0.000 0.644 340 G HN -0.398 7.866 8.290 0.104 0.088 0.537 341 A N 2.236 125.146 122.820 0.149 0.000 1.863 341 A HA -0.259 nan 4.320 nan 0.000 0.218 341 A C 1.178 178.933 177.584 0.285 0.000 1.233 341 A CA 2.592 54.745 52.037 0.194 0.000 0.655 341 A CB -0.519 18.594 19.000 0.188 0.000 0.839 341 A HN 0.164 8.297 8.150 0.137 0.099 0.454 342 A N -3.847 119.174 122.820 0.335 0.000 2.258 342 A HA -0.098 nan 4.320 nan 0.000 0.206 342 A C 1.273 179.048 177.584 0.319 0.000 1.222 342 A CA 0.900 53.207 52.037 0.450 0.000 0.822 342 A CB -1.268 18.009 19.000 0.462 0.000 0.804 342 A HN -0.126 8.242 8.150 0.299 -0.039 0.483 343 N N -0.071 118.748 118.700 0.199 0.000 2.037 343 N HA -0.407 nan 4.740 nan 0.000 0.196 343 N C 2.104 177.647 175.510 0.056 0.000 1.034 343 N CA 3.565 56.673 53.050 0.096 0.000 0.861 343 N CB -0.444 38.076 38.487 0.054 0.000 1.039 343 N HN -0.098 8.235 8.380 0.193 0.163 0.427 344 K N -0.840 119.573 120.400 0.022 0.000 2.103 344 K HA -0.217 nan 4.320 nan 0.000 0.204 344 K C 2.525 179.056 176.600 -0.114 0.000 1.052 344 K CA 2.697 58.925 56.287 -0.098 0.000 0.945 344 K CB -0.210 32.165 32.500 -0.209 0.000 0.722 344 K HN -0.343 7.938 8.250 0.052 0.000 0.443 345 W N -1.929 119.366 121.300 -0.008 0.000 2.338 345 W HA -0.270 nan 4.660 nan 0.000 0.304 345 W C 2.395 178.839 176.519 -0.125 0.000 1.212 345 W CA 2.241 59.539 57.345 -0.079 0.000 1.264 345 W CB 0.065 29.448 29.460 -0.129 0.000 1.142 345 W HN -0.303 7.975 8.180 0.163 0.000 0.512 346 L N -3.588 117.720 121.223 0.141 0.000 2.747 346 L HA -0.054 nan 4.340 nan 0.000 0.248 346 L C -0.813 176.058 176.870 0.002 0.000 1.191 346 L CA 0.038 54.913 54.840 0.058 0.000 1.003 346 L CB -1.862 40.241 42.059 0.073 0.000 1.235 346 L HN -0.667 7.662 8.230 0.184 0.010 0.426 347 T N 1.229 115.776 114.554 -0.011 0.000 2.887 347 T HA 0.256 nan 4.350 nan 0.000 0.288 347 T C -0.805 173.872 174.700 -0.039 0.000 1.021 347 T CA -0.992 61.085 62.100 -0.038 0.000 1.000 347 T CB 3.169 72.004 68.868 -0.055 0.000 1.034 347 T HN -0.885 7.247 8.240 -0.005 0.105 0.467 348 G N 1.254 110.031 108.800 -0.038 0.000 2.477 348 G HA2 0.212 nan 3.960 nan 0.000 0.304 348 G HA3 0.212 nan 3.960 nan 0.000 0.304 348 G C -1.290 173.582 174.900 -0.047 0.000 1.175 348 G CA -1.037 44.045 45.100 -0.030 0.000 0.907 348 G HN 0.151 8.418 8.290 -0.039 0.000 0.509 349 G N -1.201 107.569 108.800 -0.050 0.000 2.535 349 G HA2 0.004 nan 3.960 nan 0.000 0.303 349 G HA3 0.004 nan 3.960 nan 0.000 0.303 349 G C -1.273 173.591 174.900 -0.060 0.000 1.237 349 G CA -0.651 44.402 45.100 -0.078 0.000 0.986 349 G HN 0.025 8.296 8.290 -0.032 0.000 0.494 350 A N -0.832 121.947 122.820 -0.069 0.000 2.445 350 A HA 0.250 nan 4.320 nan 0.000 0.242 350 A C -0.118 177.445 177.584 -0.036 0.000 1.075 350 A CA -1.401 50.609 52.037 -0.045 0.000 0.777 350 A CB -0.050 18.922 19.000 -0.046 0.000 1.013 350 A HN 0.052 8.151 8.150 -0.087 0.000 0.493 351 P HA -0.173 nan 4.420 nan 0.000 0.223 351 P C -0.653 176.659 177.300 0.020 0.000 1.144 351 P CA 1.688 64.809 63.100 0.036 0.000 0.783 351 P CB -0.147 31.584 31.700 0.053 0.000 0.771 352 N N -3.939 114.750 118.700 -0.018 0.000 2.322 352 N HA -0.024 nan 4.740 nan 0.000 0.216 352 N C 1.162 176.607 175.510 -0.108 0.000 1.144 352 N CA 0.022 53.048 53.050 -0.040 0.000 0.830 352 N CB -1.292 37.188 38.487 -0.013 0.000 1.034 352 N HN 0.270 8.593 8.380 -0.018 0.046 0.484 353 R N 0.196 120.589 120.500 -0.179 0.000 2.193 353 R HA -0.276 nan 4.340 nan 0.000 0.229 353 R C 0.202 176.216 176.300 -0.477 0.000 1.110 353 R CA 3.164 59.056 56.100 -0.348 0.000 0.988 353 R CB -0.513 29.503 30.300 -0.473 0.000 0.871 353 R HN -0.071 7.952 8.270 -0.132 0.168 0.458 354 Y N -4.316 115.864 120.300 -0.202 0.000 2.720 354 Y HA 0.189 nan 4.550 nan 0.000 0.268 354 Y C -0.564 175.056 175.900 -0.467 0.000 1.142 354 Y CA -1.433 56.473 58.100 -0.323 0.000 1.193 354 Y CB -0.731 37.410 38.460 -0.531 0.000 1.176 354 Y HN -0.428 7.684 8.280 -0.222 0.035 0.542 355 R N -1.216 119.202 120.500 -0.137 0.000 1.181 355 R HA -0.468 nan 4.340 nan 0.000 0.012 355 R C -1.034 175.267 176.300 0.002 0.000 0.961 355 R CA 2.076 58.166 56.100 -0.018 0.000 1.988 355 R CB -1.661 28.707 30.300 0.113 0.000 0.117 355 R HN -0.235 7.789 8.270 -0.120 0.174 0.732 356 F N -2.258 117.758 119.950 0.111 0.000 2.485 356 F HA 0.026 nan 4.527 nan 0.000 0.327 356 F C -0.806 175.075 175.800 0.136 0.000 1.203 356 F CA -0.880 57.178 58.000 0.096 0.000 1.295 356 F CB 0.216 39.251 39.000 0.057 0.000 1.191 356 F HN -0.525 7.625 8.300 -0.172 0.047 0.588 357 K N -1.208 119.375 120.400 0.306 0.000 2.205 357 K HA 0.168 nan 4.320 nan 0.000 0.279 357 K C -1.134 175.644 176.600 0.296 0.000 1.027 357 K CA -0.809 55.609 56.287 0.219 0.000 0.932 357 K CB -0.036 32.561 32.500 0.162 0.000 1.032 357 K HN 0.036 8.501 8.250 0.358 0.000 0.466 358 V N 3.023 123.080 119.914 0.238 0.000 2.815 358 V HA 0.488 nan 4.120 nan 0.000 0.314 358 V C -0.574 175.613 176.094 0.154 0.000 1.064 358 V CA -2.125 60.332 62.300 0.261 0.000 0.952 358 V CB 2.116 34.118 31.823 0.297 0.000 1.020 358 V HN -0.294 8.000 8.190 0.173 0.000 0.439 359 K N 3.301 123.776 120.400 0.125 0.000 2.237 359 K HA 0.054 nan 4.320 nan 0.000 0.270 359 K C -0.246 176.383 176.600 0.049 0.000 1.015 359 K CA -0.460 55.870 56.287 0.071 0.000 0.949 359 K CB 0.878 33.407 32.500 0.048 0.000 0.976 359 K HN 0.554 8.782 8.250 0.143 0.108 0.472 360 E N 4.321 124.539 120.200 0.030 0.000 1.814 360 E HA -0.111 nan 4.350 nan 0.000 0.264 360 E C -0.750 175.847 176.600 -0.004 0.000 1.179 360 E CA 0.069 56.477 56.400 0.012 0.000 0.972 360 E CB -0.683 29.021 29.700 0.005 0.000 1.077 360 E HN 0.213 8.590 8.360 0.029 0.000 0.417 361 D N 5.099 125.493 120.400 -0.011 0.000 2.430 361 D HA 0.093 nan 4.640 nan 0.000 0.285 361 D C -1.391 174.880 176.300 -0.049 0.000 1.210 361 D CA -0.331 53.650 54.000 -0.032 0.000 1.080 361 D CB 1.005 41.782 40.800 -0.038 0.000 1.134 361 D HN -0.370 7.973 8.370 0.000 0.027 0.562 362 D N -1.793 118.561 120.400 -0.077 0.000 2.312 362 D HA 0.126 nan 4.640 nan 0.000 0.229 362 D C -0.836 175.355 176.300 -0.182 0.000 1.337 362 D CA -1.721 52.212 54.000 -0.111 0.000 0.964 362 D CB 0.993 41.737 40.800 -0.094 0.000 1.456 362 D HN -0.080 8.242 8.370 -0.079 0.000 0.547 363 P HA -0.183 nan 4.420 nan 0.000 0.220 363 P C 1.068 177.823 177.300 -0.909 0.000 1.148 363 P CA 1.172 63.999 63.100 -0.455 0.000 0.803 363 P CB 0.546 32.031 31.700 -0.359 0.000 0.782 364 K N -1.463 118.547 120.400 -0.650 0.000 2.063 364 K HA -0.302 nan 4.320 nan 0.000 0.208 364 K C 2.300 178.678 176.600 -0.370 0.000 1.048 364 K CA 3.140 59.094 56.287 -0.555 0.000 0.928 364 K CB -0.538 31.870 32.500 -0.153 0.000 0.713 364 K HN -0.507 7.600 8.250 -0.414 -0.106 0.442 365 G N -3.294 105.362 108.800 -0.241 0.000 2.484 365 G HA2 -0.121 nan 3.960 nan 0.000 0.218 365 G HA3 -0.121 nan 3.960 nan 0.000 0.218 365 G C 0.920 175.756 174.900 -0.107 0.000 1.130 365 G CA 1.512 46.536 45.100 -0.127 0.000 0.784 365 G HN -0.465 7.685 8.290 -0.232 0.001 0.543 366 L N 0.961 122.081 121.223 -0.172 0.000 2.044 366 L HA -0.261 nan 4.340 nan 0.000 0.205 366 L C 1.833 178.774 176.870 0.119 0.000 1.075 366 L CA 2.351 57.174 54.840 -0.028 0.000 0.747 366 L CB -0.249 41.807 42.059 -0.004 0.000 0.903 366 L HN -0.713 7.145 8.230 -0.314 0.184 0.435 367 F N -2.499 117.359 119.950 -0.153 0.000 2.154 367 F HA -0.355 nan 4.527 nan 0.000 0.301 367 F C 2.467 178.194 175.800 -0.121 0.000 1.087 367 F CA 1.561 59.395 58.000 -0.276 0.000 1.274 367 F CB -1.551 37.152 39.000 -0.495 0.000 1.009 367 F HN -0.324 7.765 8.300 -0.352 0.000 0.485 368 L N -2.414 118.862 121.223 0.088 0.000 2.072 368 L HA -0.304 nan 4.340 nan 0.000 0.205 368 L C 2.551 179.452 176.870 0.051 0.000 1.079 368 L CA 2.922 57.788 54.840 0.043 0.000 0.752 368 L CB -0.362 41.705 42.059 0.013 0.000 0.906 368 L HN -0.731 7.508 8.230 0.042 0.016 0.436 369 L N -1.453 119.801 121.223 0.052 0.000 2.353 369 L HA -0.346 nan 4.340 nan 0.000 0.220 369 L C 1.573 178.485 176.870 0.070 0.000 1.133 369 L CA 2.691 57.560 54.840 0.048 0.000 0.798 369 L CB -0.046 42.033 42.059 0.034 0.000 0.922 369 L HN -0.656 7.601 8.230 0.045 0.000 0.445 370 M N -3.396 116.272 119.600 0.113 0.000 2.495 370 M HA -0.033 nan 4.480 nan 0.000 0.237 370 M C 0.248 176.630 176.300 0.137 0.000 1.131 370 M CA 0.513 55.894 55.300 0.136 0.000 1.032 370 M CB 0.750 33.481 32.600 0.218 0.000 1.513 370 M HN -0.454 7.876 8.290 0.133 0.040 0.488 371 G N -2.551 106.319 108.800 0.117 0.000 2.148 371 G HA2 -0.325 nan 3.960 nan 0.000 0.203 371 G HA3 -0.325 nan 3.960 nan 0.000 0.203 371 G C -1.618 173.360 174.900 0.129 0.000 0.993 371 G CA -0.306 44.858 45.100 0.106 0.000 0.661 371 G HN -0.308 7.860 8.290 0.096 0.180 0.518 372 A N 0.106 122.996 122.820 0.116 0.000 2.316 372 A HA 0.404 nan 4.320 nan 0.000 0.284 372 A C -0.888 176.604 177.584 -0.153 0.000 1.115 372 A CA -0.849 51.181 52.037 -0.011 0.000 0.812 372 A CB 0.928 19.877 19.000 -0.085 0.000 1.064 372 A HN -0.543 7.680 8.150 0.121 0.000 0.489 373 K N 2.565 122.773 120.400 -0.319 0.000 2.449 373 K HA 0.321 nan 4.320 nan 0.000 0.257 373 K C -0.957 175.257 176.600 -0.644 0.000 0.989 373 K CA -1.417 54.623 56.287 -0.411 0.000 0.916 373 K CB 1.301 33.504 32.500 -0.495 0.000 1.136 373 K HN 0.349 8.371 8.250 -0.379 0.000 0.439 374 M N 3.449 122.715 119.600 -0.556 0.000 2.250 374 M HA 0.254 nan 4.480 nan 0.000 0.344 374 M C -0.297 175.445 176.300 -0.930 0.000 1.150 374 M CA 0.376 55.270 55.300 -0.677 0.000 1.147 374 M CB 1.159 33.460 32.600 -0.500 0.000 1.498 374 M HN 0.458 8.534 8.290 -0.356 0.000 0.461 375 H N 0.235 119.048 119.070 -0.429 0.000 2.759 375 H HA 0.282 nan 4.556 nan 0.000 0.354 375 H C -1.061 174.021 175.328 -0.411 0.000 1.074 375 H CA -0.732 55.146 56.048 -0.284 0.000 1.226 375 H CB 2.522 32.244 29.762 -0.067 0.000 1.648 375 H HN 0.460 8.380 8.280 -0.601 0.000 0.529 376 W N 1.518 122.949 121.300 0.219 0.000 3.269 376 W HA 0.054 nan 4.660 nan 0.000 0.413 376 W C -0.673 175.948 176.519 0.170 0.000 1.057 376 W CA -0.405 57.047 57.345 0.179 0.000 1.953 376 W CB -0.440 29.095 29.460 0.126 0.000 1.053 376 W HN 0.634 8.971 8.180 0.261 0.000 0.753 377 T N -6.610 108.118 114.554 0.290 0.000 2.831 377 T HA 0.375 nan 4.350 nan 0.000 0.287 377 T C -0.561 174.274 174.700 0.225 0.000 1.070 377 T CA -2.096 60.140 62.100 0.227 0.000 1.010 377 T CB 3.353 72.324 68.868 0.172 0.000 1.264 377 T HN -0.787 7.523 8.240 0.258 0.085 0.532 378 S N -1.555 114.268 115.700 0.204 0.000 2.556 378 S HA 0.073 nan 4.470 nan 0.000 0.216 378 S C -0.789 174.013 174.600 0.336 0.000 0.970 378 S CA 0.653 59.008 58.200 0.259 0.000 0.912 378 S CB 0.605 63.916 63.200 0.185 0.000 0.790 378 S HN 0.269 8.681 8.310 0.170 0.000 0.504 379 V N 1.208 121.237 119.914 0.191 0.000 2.628 379 V HA 0.413 nan 4.120 nan 0.000 0.306 379 V C -0.789 175.193 176.094 -0.187 0.000 1.045 379 V CA -0.612 61.743 62.300 0.091 0.000 0.905 379 V CB 2.973 34.819 31.823 0.038 0.000 0.997 379 V HN -0.809 7.414 8.190 0.135 0.047 0.436 380 V N 6.259 125.887 119.914 -0.477 0.000 2.322 380 V HA 0.180 nan 4.120 nan 0.000 0.258 380 V C -0.661 175.082 176.094 -0.587 0.000 1.074 380 V CA -1.306 60.508 62.300 -0.809 0.000 0.909 380 V CB -0.651 30.468 31.823 -1.173 0.000 1.090 380 V HN 0.473 8.429 8.190 -0.389 0.000 0.486 381 A N 8.545 131.116 122.820 -0.415 0.000 2.583 381 A HA -0.212 nan 4.320 nan 0.000 0.249 381 A C 0.799 178.198 177.584 -0.308 0.000 1.035 381 A CA 1.623 53.500 52.037 -0.267 0.000 0.777 381 A CB -0.395 18.514 19.000 -0.152 0.000 0.942 381 A HN 0.258 8.161 8.150 -0.412 0.000 0.516 382 G N 3.622 112.258 108.800 -0.275 0.000 2.175 382 G HA2 -0.284 nan 3.960 nan 0.000 0.244 382 G HA3 -0.284 nan 3.960 nan 0.000 0.244 382 G C -0.855 173.803 174.900 -0.403 0.000 0.982 382 G CA -0.299 44.634 45.100 -0.279 0.000 0.641 382 G HN 0.330 8.481 8.290 -0.233 0.000 0.527 383 K N 0.545 120.604 120.400 -0.568 0.000 2.426 383 K HA 0.310 nan 4.320 nan 0.000 0.251 383 K C -0.243 176.012 176.600 -0.576 0.000 0.941 383 K CA -1.221 54.590 56.287 -0.794 0.000 0.808 383 K CB 2.026 33.528 32.500 -1.664 0.000 1.265 383 K HN -0.529 7.349 8.250 -0.543 0.046 0.432 384 G N 2.336 110.890 108.800 -0.410 0.000 3.455 384 G HA2 0.055 nan 3.960 nan 0.000 0.250 384 G HA3 0.055 nan 3.960 nan 0.000 0.250 384 G C -0.578 174.359 174.900 0.062 0.000 1.071 384 G CA -0.355 44.656 45.100 -0.148 0.000 1.812 384 G HN 0.609 8.646 8.290 -0.422 0.000 0.643 385 W N 0.438 121.716 121.300 -0.037 0.000 2.630 385 W HA 0.073 nan 4.660 nan 0.000 0.271 385 W C 0.717 177.339 176.519 0.172 0.000 1.244 385 W CA -0.860 56.532 57.345 0.078 0.000 1.353 385 W CB 0.338 29.858 29.460 0.100 0.000 1.080 385 W HN -0.515 7.519 8.180 -0.098 0.088 0.594 386 G N -2.877 106.130 108.800 0.344 0.000 2.472 386 G HA2 -0.239 nan 3.960 nan 0.000 0.205 386 G HA3 -0.239 nan 3.960 nan 0.000 0.205 386 G C -2.736 172.404 174.900 0.400 0.000 1.270 386 G CA -0.599 44.666 45.100 0.276 0.000 0.974 386 G HN -0.408 8.018 8.290 0.226 0.000 0.542 387 Q N 0.360 120.343 119.800 0.305 0.000 2.193 387 Q HA 0.542 nan 4.340 nan 0.000 0.246 387 Q C -0.662 175.436 176.000 0.164 0.000 0.959 387 Q CA -1.378 54.622 55.803 0.328 0.000 0.904 387 Q CB 1.434 30.276 28.738 0.173 0.000 1.238 387 Q HN -0.020 8.373 8.270 0.205 0.000 0.469 388 A N 0.063 122.939 122.820 0.094 0.000 1.854 388 A HA -0.159 nan 4.320 nan 0.000 0.214 388 A C -0.082 177.357 177.584 -0.242 0.000 1.192 388 A CA 2.320 54.134 52.037 -0.373 0.000 0.611 388 A CB 0.052 18.981 19.000 -0.119 0.000 0.832 388 A HN 0.891 9.127 8.150 0.323 0.108 0.442 389 K N -1.239 119.112 120.400 -0.081 0.000 2.368 389 K HA 0.188 nan 4.320 nan 0.000 0.282 389 K C -1.932 174.645 176.600 -0.038 0.000 1.035 389 K CA -2.023 54.225 56.287 -0.065 0.000 0.973 389 K CB -0.613 31.874 32.500 -0.020 0.000 0.957 389 K HN 0.061 8.308 8.250 -0.005 0.000 0.474 390 P HA 0.109 nan 4.420 nan 0.000 0.277 390 P C -0.251 177.070 177.300 0.036 0.000 1.271 390 P CA -0.508 62.609 63.100 0.029 0.000 0.795 390 P CB 0.750 32.511 31.700 0.101 0.000 1.101 391 V N -4.208 115.741 119.914 0.058 0.000 2.278 391 V HA -0.016 nan 4.120 nan 0.000 0.238 391 V C 0.656 176.740 176.094 -0.016 0.000 1.039 391 V CA 1.528 63.845 62.300 0.029 0.000 1.017 391 V CB -0.807 31.041 31.823 0.042 0.000 0.657 391 V HN -0.112 8.136 8.190 0.096 0.000 0.462 392 E N 1.896 122.069 120.200 -0.045 0.000 2.238 392 E HA -0.037 nan 4.350 nan 0.000 0.264 392 E C 1.158 177.601 176.600 -0.263 0.000 1.136 392 E CA -0.464 55.792 56.400 -0.240 0.000 0.929 392 E CB -0.065 29.317 29.700 -0.530 0.000 1.010 392 E HN -0.013 8.372 8.360 0.042 0.000 0.440 393 R N 7.021 127.418 120.500 -0.172 0.000 2.211 393 R HA -0.238 nan 4.340 nan 0.000 0.240 393 R C 1.602 177.830 176.300 -0.121 0.000 1.144 393 R CA 2.405 58.437 56.100 -0.112 0.000 0.992 393 R CB -1.016 29.237 30.300 -0.078 0.000 0.869 393 R HN 0.561 8.744 8.270 -0.144 0.000 0.462 394 A N -0.690 121.974 122.820 -0.261 0.000 1.972 394 A HA -0.170 nan 4.320 nan 0.000 0.219 394 A C 1.662 179.292 177.584 0.077 0.000 1.169 394 A CA 2.452 54.376 52.037 -0.188 0.000 0.635 394 A CB -0.364 18.414 19.000 -0.371 0.000 0.810 394 A HN -0.340 7.830 8.150 -0.373 -0.244 0.446 395 F N -5.674 114.374 119.950 0.164 0.000 2.811 395 F HA -0.016 nan 4.527 nan 0.000 0.301 395 F C -0.158 175.825 175.800 0.304 0.000 1.151 395 F CA -1.102 57.081 58.000 0.304 0.000 1.412 395 F CB -0.781 38.343 39.000 0.208 0.000 1.113 395 F HN -0.448 7.501 8.300 -0.366 0.132 0.579 396 G N -2.697 106.255 108.800 0.254 0.000 2.702 396 G HA2 0.160 nan 3.960 nan 0.000 0.254 396 G HA3 0.160 nan 3.960 nan 0.000 0.254 396 G C 0.527 175.296 174.900 -0.218 0.000 1.380 396 G CA -1.581 43.520 45.100 0.000 0.000 1.042 396 G HN -0.638 7.557 8.290 0.164 0.193 0.557 397 V N 1.098 120.778 119.914 -0.391 0.000 2.407 397 V HA -0.362 nan 4.120 nan 0.000 0.248 397 V C 2.475 178.183 176.094 -0.643 0.000 1.055 397 V CA 3.236 65.135 62.300 -0.668 0.000 1.049 397 V CB -0.497 31.012 31.823 -0.523 0.000 0.662 397 V HN 0.615 8.624 8.190 -0.301 0.000 0.455 398 G N -1.247 107.332 108.800 -0.370 0.000 2.479 398 G HA2 -0.314 nan 3.960 nan 0.000 0.220 398 G HA3 -0.314 nan 3.960 nan 0.000 0.220 398 G C 1.178 175.961 174.900 -0.194 0.000 1.115 398 G CA 1.632 46.564 45.100 -0.279 0.000 0.757 398 G HN 0.397 8.519 8.290 -0.256 0.015 0.560 399 G N 0.226 108.979 108.800 -0.078 0.000 2.848 399 G HA2 -0.024 nan 3.960 nan 0.000 0.208 399 G HA3 -0.024 nan 3.960 nan 0.000 0.208 399 G C 0.527 175.524 174.900 0.163 0.000 1.152 399 G CA 0.191 45.372 45.100 0.135 0.000 0.789 399 G HN -0.472 7.621 8.290 -0.077 0.150 0.531 400 L N -0.799 120.328 121.223 -0.160 0.000 2.478 400 L HA -0.214 nan 4.340 nan 0.000 0.223 400 L C 0.801 177.651 176.870 -0.033 0.000 1.140 400 L CA 1.020 55.767 54.840 -0.155 0.000 0.842 400 L CB -0.317 41.416 42.059 -0.542 0.000 0.953 400 L HN -0.063 7.746 8.230 -0.398 0.182 0.452 401 E N 0.172 120.339 120.200 -0.055 0.000 2.106 401 E HA -0.453 nan 4.350 nan 0.000 0.192 401 E C 1.272 177.868 176.600 -0.007 0.000 0.984 401 E CA 3.698 60.137 56.400 0.065 0.000 0.806 401 E CB -0.261 29.505 29.700 0.110 0.000 0.750 401 E HN -0.565 7.669 8.360 -0.130 0.048 0.458 402 E N -0.897 119.255 120.200 -0.080 0.000 2.072 402 E HA -0.254 nan 4.350 nan 0.000 0.191 402 E C 1.619 178.051 176.600 -0.279 0.000 0.985 402 E CA 2.696 58.950 56.400 -0.243 0.000 0.801 402 E CB -0.225 29.224 29.700 -0.417 0.000 0.750 402 E HN -0.327 8.000 8.360 -0.054 0.000 0.452 403 Y N -4.686 115.620 120.300 0.009 0.000 2.523 403 Y HA -0.051 nan 4.550 nan 0.000 0.279 403 Y C 0.523 176.474 175.900 0.084 0.000 1.139 403 Y CA 2.058 60.179 58.100 0.035 0.000 1.296 403 Y CB 0.854 39.339 38.460 0.043 0.000 1.045 403 Y HN -0.522 7.810 8.280 0.086 0.000 0.538 404 V N -0.967 119.059 119.914 0.187 0.000 3.444 404 V HA -0.133 nan 4.120 nan 0.000 0.210 404 V C 1.681 177.872 176.094 0.161 0.000 1.217 404 V CA 2.131 64.523 62.300 0.152 0.000 1.302 404 V CB 0.422 32.332 31.823 0.145 0.000 1.341 404 V HN -0.026 8.214 8.190 0.146 0.038 0.522 405 D N 1.650 122.168 120.400 0.196 0.000 2.149 405 D HA -0.165 nan 4.640 nan 0.000 0.198 405 D C 1.648 177.793 176.300 -0.257 0.000 0.990 405 D CA 3.075 57.135 54.000 0.099 0.000 0.839 405 D CB -0.034 40.890 40.800 0.206 0.000 0.948 405 D HN -0.231 8.293 8.370 0.257 0.000 0.460 406 K N -3.986 116.264 120.400 -0.251 0.000 2.476 406 K HA 0.001 nan 4.320 nan 0.000 0.196 406 K C -0.381 176.133 176.600 -0.144 0.000 1.025 406 K CA -0.198 55.875 56.287 -0.357 0.000 1.138 406 K CB 0.449 32.788 32.500 -0.268 0.000 0.860 406 K HN -0.076 8.093 8.250 -0.111 0.015 0.515 407 H N 3.279 122.279 119.070 -0.117 0.000 2.928 407 H HA 0.017 nan 4.556 nan 0.000 0.338 407 H C -0.728 174.581 175.328 -0.030 0.000 1.047 407 H CA 0.076 56.095 56.048 -0.048 0.000 1.435 407 H CB 0.735 30.492 29.762 -0.007 0.000 1.428 407 H HN -0.479 7.641 8.280 0.080 0.208 0.590 408 P HA -0.360 nan 4.420 nan 0.000 0.215 408 P C 0.234 177.645 177.300 0.186 0.000 1.157 408 P CA 2.815 65.954 63.100 0.066 0.000 0.874 408 P CB 0.004 31.697 31.700 -0.010 0.000 0.790 409 A N -4.000 119.042 122.820 0.371 0.000 2.194 409 A HA -0.161 nan 4.320 nan 0.000 0.220 409 A C 0.850 178.524 177.584 0.150 0.000 1.162 409 A CA 2.304 54.475 52.037 0.223 0.000 0.674 409 A CB -0.459 18.628 19.000 0.145 0.000 0.789 409 A HN -0.037 8.549 8.150 0.728 0.000 0.470 410 L N -5.118 116.205 121.223 0.167 0.000 3.122 410 L HA 0.234 nan 4.340 nan 0.000 0.274 410 L C 0.402 177.374 176.870 0.169 0.000 1.222 410 L CA -1.007 53.928 54.840 0.158 0.000 1.028 410 L CB -0.010 42.154 42.059 0.174 0.000 1.386 410 L HN -0.331 7.835 8.230 0.199 0.184 0.578 411 A N 1.059 123.974 122.820 0.158 0.000 1.986 411 A HA -0.293 nan 4.320 nan 0.000 0.220 411 A C 1.666 179.386 177.584 0.226 0.000 1.171 411 A CA 3.124 55.271 52.037 0.183 0.000 0.640 411 A CB -0.878 18.205 19.000 0.137 0.000 0.811 411 A HN 0.016 8.094 8.150 0.144 0.158 0.451 412 G N -2.956 105.963 108.800 0.199 0.000 2.403 412 G HA2 -0.237 nan 3.960 nan 0.000 0.216 412 G HA3 -0.237 nan 3.960 nan 0.000 0.216 412 G C 0.266 175.364 174.900 0.329 0.000 1.154 412 G CA 0.229 45.461 45.100 0.220 0.000 0.784 412 G HN 0.298 8.690 8.290 0.171 0.000 0.538 413 A N 0.051 123.046 122.820 0.291 0.000 2.238 413 A HA 0.076 nan 4.320 nan 0.000 0.210 413 A C -0.239 177.421 177.584 0.126 0.000 1.179 413 A CA -0.318 51.869 52.037 0.250 0.000 0.827 413 A CB 0.165 19.265 19.000 0.165 0.000 0.856 413 A HN -0.803 7.488 8.150 0.236 0.000 0.488 414 Y N 1.281 121.627 120.300 0.076 0.000 2.745 414 Y HA -0.316 nan 4.550 nan 0.000 0.335 414 Y C 0.315 176.235 175.900 0.033 0.000 1.212 414 Y CA -0.898 57.223 58.100 0.035 0.000 1.535 414 Y CB -0.465 38.045 38.460 0.082 0.000 1.220 414 Y HN -0.498 7.845 8.280 0.362 0.154 0.531 415 T N 3.910 118.305 114.554 -0.264 0.000 3.051 415 T HA 0.086 nan 4.350 nan 0.000 0.255 415 T C 0.543 174.935 174.700 -0.514 0.000 1.085 415 T CA -0.097 61.829 62.100 -0.289 0.000 1.109 415 T CB 0.718 69.430 68.868 -0.260 0.000 0.921 415 T HN 0.264 8.321 8.240 -0.116 0.114 0.488 416 G N 3.256 111.403 108.800 -1.089 0.000 2.855 416 G HA2 -0.237 nan 3.960 nan 0.000 0.352 416 G HA3 -0.237 nan 3.960 nan 0.000 0.352 416 G C -2.705 172.031 174.900 -0.273 0.000 1.415 416 G CA -0.631 43.933 45.100 -0.892 0.000 0.871 416 G HN -0.736 6.774 8.290 -1.246 0.032 0.543 417 P HA -0.001 nan 4.420 nan 0.000 0.275 417 P C -1.605 175.661 177.300 -0.056 0.000 1.276 417 P CA 0.105 63.178 63.100 -0.045 0.000 0.782 417 P CB -0.514 31.187 31.700 0.002 0.000 0.851 418 N N 5.089 123.755 118.700 -0.057 0.000 3.261 418 N HA 0.132 nan 4.740 nan 0.000 0.227 418 N C -2.039 173.454 175.510 -0.029 0.000 1.338 418 N CA -0.165 52.864 53.050 -0.034 0.000 0.833 418 N CB -0.219 38.252 38.487 -0.026 0.000 1.606 418 N HN -0.152 8.187 8.380 -0.068 0.000 0.649 419 P HA -0.209 nan 4.420 nan 0.000 0.216 419 P C -0.565 176.733 177.300 -0.002 0.000 1.153 419 P CA 1.827 64.914 63.100 -0.023 0.000 0.858 419 P CB 0.494 32.184 31.700 -0.016 0.000 0.789 420 Q N 0.411 120.217 119.800 0.011 0.000 2.389 420 Q HA 0.081 nan 4.340 nan 0.000 0.244 420 Q C -1.557 174.479 176.000 0.060 0.000 1.056 420 Q CA -0.416 55.405 55.803 0.029 0.000 0.908 420 Q CB -0.516 28.234 28.738 0.020 0.000 1.273 420 Q HN 0.143 8.402 8.270 0.005 0.014 0.471 421 A N 4.962 127.844 122.820 0.103 0.000 2.475 421 A HA 0.045 nan 4.320 nan 0.000 0.300 421 A C -1.554 176.203 177.584 0.288 0.000 1.089 421 A CA 0.081 52.236 52.037 0.198 0.000 0.948 421 A CB 1.347 20.486 19.000 0.232 0.000 1.508 421 A HN 0.118 8.325 8.150 0.094 0.000 0.385 422 K N 3.409 123.912 120.400 0.172 0.000 2.168 422 K HA 0.129 nan 4.320 nan 0.000 0.258 422 K C -1.069 175.499 176.600 -0.052 0.000 1.010 422 K CA -2.260 54.089 56.287 0.103 0.000 0.929 422 K CB -0.539 31.978 32.500 0.028 0.000 0.998 422 K HN -0.039 8.284 8.250 0.122 0.000 0.479 423 P HA -0.269 nan 4.420 nan 0.000 0.218 423 P C 0.117 177.208 177.300 -0.349 0.000 1.146 423 P CA 2.008 64.709 63.100 -0.665 0.000 0.813 423 P CB 0.001 31.504 31.700 -0.328 0.000 0.778 424 D N -2.425 117.865 120.400 -0.184 0.000 1.708 424 D HA -0.469 nan 4.640 nan 0.000 0.603 424 D C 1.897 178.073 176.300 -0.207 0.000 0.756 424 D CA 2.857 56.770 54.000 -0.146 0.000 1.689 424 D CB -1.497 39.243 40.800 -0.100 0.000 0.704 424 D HN 0.274 8.522 8.370 -0.138 0.039 0.306 425 N N 0.939 119.459 118.700 -0.300 0.000 2.132 425 N HA -0.338 nan 4.740 nan 0.000 0.191 425 N C 2.106 177.298 175.510 -0.531 0.000 1.015 425 N CA 2.321 55.088 53.050 -0.472 0.000 0.864 425 N CB 0.290 38.347 38.487 -0.717 0.000 1.006 425 N HN 0.266 8.494 8.380 -0.254 0.000 0.430 426 Y N -2.281 117.876 120.300 -0.238 0.000 2.506 426 Y HA 0.013 nan 4.550 nan 0.000 0.333 426 Y C 1.149 176.927 175.900 -0.203 0.000 1.177 426 Y CA -1.159 56.803 58.100 -0.231 0.000 1.292 426 Y CB -1.614 36.625 38.460 -0.368 0.000 1.124 426 Y HN 0.013 7.938 8.280 -0.421 0.102 0.507 427 G N 0.574 109.324 108.800 -0.084 0.000 2.422 427 G HA2 -0.357 nan 3.960 nan 0.000 0.218 427 G HA3 -0.357 nan 3.960 nan 0.000 0.218 427 G C -0.150 174.744 174.900 -0.010 0.000 1.146 427 G CA 1.897 46.965 45.100 -0.054 0.000 0.769 427 G HN -0.343 7.789 8.290 -0.132 0.080 0.547 428 D N -2.772 117.624 120.400 -0.007 0.000 2.479 428 D HA 0.106 nan 4.640 nan 0.000 0.216 428 D C 1.438 177.765 176.300 0.045 0.000 1.110 428 D CA 0.357 54.366 54.000 0.015 0.000 0.841 428 D CB 0.531 41.330 40.800 -0.001 0.000 1.040 428 D HN -0.490 7.847 8.370 -0.033 0.013 0.505 429 R N -0.487 120.052 120.500 0.065 0.000 2.193 429 R HA -0.062 nan 4.340 nan 0.000 0.213 429 R C 0.063 176.485 176.300 0.204 0.000 1.055 429 R CA -0.383 55.800 56.100 0.137 0.000 0.995 429 R CB -0.143 30.257 30.300 0.166 0.000 0.893 429 R HN -0.177 8.026 8.270 0.031 0.085 0.459 430 A N 0.496 123.430 122.820 0.190 0.000 2.566 430 A HA -0.120 nan 4.320 nan 0.000 0.245 430 A C -0.572 177.085 177.584 0.121 0.000 1.056 430 A CA 0.812 52.952 52.037 0.172 0.000 0.757 430 A CB 0.523 19.604 19.000 0.136 0.000 0.979 430 A HN -0.630 7.570 8.150 0.153 0.042 0.508 431 V N 2.903 122.885 119.914 0.114 0.000 2.614 431 V HA -0.061 nan 4.120 nan 0.000 0.291 431 V C -0.449 175.685 176.094 0.066 0.000 1.049 431 V CA -0.074 62.283 62.300 0.094 0.000 1.038 431 V CB 0.859 32.752 31.823 0.117 0.000 0.980 431 V HN -0.249 8.014 8.190 0.121 0.000 0.481 432 D N 4.301 124.731 120.400 0.049 0.000 2.425 432 D HA -0.072 nan 4.640 nan 0.000 0.247 432 D C 0.761 177.049 176.300 -0.020 0.000 1.147 432 D CA 0.239 54.241 54.000 0.003 0.000 0.879 432 D CB 0.639 41.440 40.800 0.001 0.000 1.179 432 D HN -0.092 8.313 8.370 0.057 0.000 0.456 433 A N 3.891 126.620 122.820 -0.151 0.000 1.929 433 A HA -0.542 nan 4.320 nan 0.000 0.221 433 A C 1.481 178.979 177.584 -0.144 0.000 1.211 433 A CA 3.582 55.441 52.037 -0.297 0.000 0.657 433 A CB -0.842 17.485 19.000 -1.122 0.000 0.827 433 A HN 0.094 8.130 8.150 -0.190 0.000 0.462 434 E N -1.730 118.404 120.200 -0.111 0.000 2.085 434 E HA -0.292 nan 4.350 nan 0.000 0.194 434 E C 2.313 178.935 176.600 0.036 0.000 0.994 434 E CA 2.691 59.099 56.400 0.014 0.000 0.801 434 E CB -0.197 29.526 29.700 0.039 0.000 0.743 434 E HN -0.127 8.129 8.360 -0.150 0.014 0.453 435 L N -0.907 120.340 121.223 0.041 0.000 2.109 435 L HA -0.258 nan 4.340 nan 0.000 0.207 435 L C 1.244 178.143 176.870 0.049 0.000 1.086 435 L CA 2.686 57.550 54.840 0.040 0.000 0.760 435 L CB -0.272 41.816 42.059 0.048 0.000 0.910 435 L HN -0.257 7.892 8.230 0.033 0.100 0.437 436 F N 0.554 120.482 119.950 -0.036 0.000 2.026 436 F HA -0.436 nan 4.527 nan 0.000 0.296 436 F C 1.485 177.278 175.800 -0.011 0.000 1.133 436 F CA 3.813 61.792 58.000 -0.034 0.000 1.188 436 F CB -0.085 38.907 39.000 -0.013 0.000 0.968 436 F HN -0.583 7.773 8.300 0.215 0.073 0.476 437 L N -2.536 118.667 121.223 -0.033 0.000 2.051 437 L HA -0.634 nan 4.340 nan 0.000 0.214 437 L C 1.929 178.757 176.870 -0.070 0.000 1.076 437 L CA 3.470 58.287 54.840 -0.038 0.000 0.758 437 L CB -0.746 41.404 42.059 0.152 0.000 0.890 437 L HN 0.228 8.573 8.230 0.191 0.000 0.433 438 K N -1.329 119.042 120.400 -0.047 0.000 2.026 438 K HA -0.383 nan 4.320 nan 0.000 0.208 438 K C 2.258 178.784 176.600 -0.123 0.000 1.048 438 K CA 3.654 59.918 56.287 -0.037 0.000 0.929 438 K CB -0.175 32.313 32.500 -0.020 0.000 0.713 438 K HN -0.575 7.658 8.250 -0.019 0.006 0.439 439 T N 2.662 117.076 114.554 -0.233 0.000 2.867 439 T HA -0.230 nan 4.350 nan 0.000 0.268 439 T C 2.137 176.630 174.700 -0.343 0.000 1.057 439 T CA 4.431 66.325 62.100 -0.343 0.000 1.136 439 T CB -0.645 67.968 68.868 -0.426 0.000 0.874 439 T HN -0.106 7.926 8.240 -0.219 0.077 0.466 440 L N 1.243 122.189 121.223 -0.462 0.000 1.976 440 L HA -0.400 nan 4.340 nan 0.000 0.209 440 L C 0.933 177.603 176.870 -0.333 0.000 1.071 440 L CA 3.417 57.986 54.840 -0.452 0.000 0.746 440 L CB -0.476 41.279 42.059 -0.508 0.000 0.890 440 L HN 0.297 8.090 8.230 -0.531 0.119 0.432 441 A N -2.369 120.370 122.820 -0.134 0.000 1.948 441 A HA -0.452 nan 4.320 nan 0.000 0.220 441 A C 2.310 179.859 177.584 -0.058 0.000 1.177 441 A CA 3.221 55.274 52.037 0.027 0.000 0.636 441 A CB -0.980 18.178 19.000 0.264 0.000 0.815 441 A HN 0.016 8.128 8.150 -0.063 0.000 0.449 442 E N -2.099 118.063 120.200 -0.064 0.000 2.072 442 E HA -0.339 nan 4.350 nan 0.000 0.190 442 E C 2.732 179.307 176.600 -0.042 0.000 0.982 442 E CA 2.356 58.739 56.400 -0.028 0.000 0.803 442 E CB -0.021 29.675 29.700 -0.007 0.000 0.755 442 E HN -0.457 7.841 8.360 -0.084 0.012 0.453 443 G N 0.232 108.992 108.800 -0.067 0.000 2.480 443 G HA2 -0.350 nan 3.960 nan 0.000 0.216 443 G HA3 -0.350 nan 3.960 nan 0.000 0.216 443 G C 1.288 176.099 174.900 -0.149 0.000 1.200 443 G CA 2.251 47.343 45.100 -0.012 0.000 0.782 443 G HN 0.045 8.190 8.290 -0.117 0.075 0.554 444 V N 2.839 122.580 119.914 -0.288 0.000 2.380 444 V HA -0.431 nan 4.120 nan 0.000 0.251 444 V C 2.214 178.200 176.094 -0.180 0.000 1.063 444 V CA 3.834 65.912 62.300 -0.369 0.000 1.055 444 V CB -0.929 30.448 31.823 -0.745 0.000 0.657 444 V HN -0.094 7.889 8.190 -0.344 0.000 0.455 445 A N -2.383 120.363 122.820 -0.122 0.000 2.014 445 A HA -0.213 nan 4.320 nan 0.000 0.218 445 A C 2.108 179.638 177.584 -0.090 0.000 1.163 445 A CA 3.120 55.133 52.037 -0.039 0.000 0.652 445 A CB -0.611 18.397 19.000 0.012 0.000 0.808 445 A HN -0.453 7.517 8.150 -0.141 0.096 0.449 446 M N -1.498 117.999 119.600 -0.172 0.000 2.236 446 M HA -0.308 nan 4.480 nan 0.000 0.266 446 M C 1.705 177.649 176.300 -0.594 0.000 1.070 446 M CA 3.324 58.443 55.300 -0.302 0.000 1.137 446 M CB 0.155 32.613 32.600 -0.236 0.000 1.378 446 M HN -0.393 7.671 8.290 -0.156 0.133 0.426 447 F N 1.125 120.572 119.950 -0.839 0.000 2.069 447 F HA -0.518 nan 4.527 nan 0.000 0.298 447 F C 1.787 177.357 175.800 -0.383 0.000 1.113 447 F CA 4.549 62.093 58.000 -0.760 0.000 1.214 447 F CB 0.138 38.863 39.000 -0.459 0.000 0.978 447 F HN 0.467 8.530 8.300 -0.395 0.000 0.474 448 N N -0.957 117.790 118.700 0.079 0.000 2.289 448 N HA -0.330 nan 4.740 nan 0.000 0.184 448 N C 1.383 176.850 175.510 -0.072 0.000 1.016 448 N CA 3.064 56.175 53.050 0.102 0.000 0.872 448 N CB -0.583 37.969 38.487 0.109 0.000 0.973 448 N HN -0.129 8.315 8.380 0.106 0.000 0.433 449 A N -1.664 121.070 122.820 -0.143 0.000 2.095 449 A HA 0.072 nan 4.320 nan 0.000 0.212 449 A C 0.379 177.848 177.584 -0.192 0.000 1.162 449 A CA -0.029 51.929 52.037 -0.131 0.000 0.753 449 A CB 0.209 19.160 19.000 -0.082 0.000 0.840 449 A HN -0.737 7.187 8.150 -0.162 0.128 0.468 450 R N 0.468 120.792 120.500 -0.292 0.000 2.486 450 R HA -0.169 nan 4.340 nan 0.000 0.303 450 R C -0.769 175.359 176.300 -0.287 0.000 0.958 450 R CA 0.262 56.203 56.100 -0.264 0.000 1.077 450 R CB 0.096 30.219 30.300 -0.294 0.000 0.921 450 R HN -0.570 7.477 8.270 -0.371 0.000 0.406 451 T N -0.750 113.695 114.554 -0.182 0.000 2.814 451 T HA 0.202 nan 4.350 nan 0.000 0.284 451 T C 0.526 175.134 174.700 -0.153 0.000 0.998 451 T CA -1.365 60.639 62.100 -0.160 0.000 0.935 451 T CB 0.696 69.507 68.868 -0.095 0.000 1.167 451 T HN -0.368 7.792 8.240 -0.134 0.000 0.545 452 G N 0.044 108.774 108.800 -0.117 0.000 2.168 452 G HA2 -0.429 nan 3.960 nan 0.000 0.257 452 G HA3 -0.429 nan 3.960 nan 0.000 0.257 452 G C 0.234 175.070 174.900 -0.106 0.000 0.997 452 G CA 0.500 45.547 45.100 -0.089 0.000 0.708 452 G HN 0.105 8.248 8.290 -0.101 0.087 0.520 453 R N 0.142 120.529 120.500 -0.189 0.000 2.446 453 R HA -0.244 nan 4.340 nan 0.000 0.314 453 R C 0.105 176.336 176.300 -0.115 0.000 1.003 453 R CA -0.533 55.421 56.100 -0.242 0.000 1.018 453 R CB -0.299 29.680 30.300 -0.535 0.000 0.945 453 R HN -0.585 7.519 8.270 -0.220 0.034 0.419 454 E N 4.817 125.024 120.200 0.011 0.000 2.346 454 E HA -0.023 nan 4.350 nan 0.000 0.317 454 E C -0.743 175.900 176.600 0.073 0.000 1.404 454 E CA -0.071 56.368 56.400 0.066 0.000 1.534 454 E CB -1.761 28.010 29.700 0.118 0.000 1.309 454 E HN 0.287 8.704 8.360 0.095 0.000 0.499 455 T N -2.099 112.426 114.554 -0.049 0.000 2.938 455 T HA 0.306 nan 4.350 nan 0.000 0.285 455 T C 0.429 175.118 174.700 -0.019 0.000 1.028 455 T CA -2.547 59.516 62.100 -0.062 0.000 1.005 455 T CB 2.487 71.239 68.868 -0.193 0.000 1.157 455 T HN -0.377 7.760 8.240 -0.074 0.059 0.550 456 E N 1.517 121.711 120.200 -0.010 0.000 2.028 456 E HA -0.275 nan 4.350 nan 0.000 0.191 456 E C 0.912 177.506 176.600 -0.010 0.000 0.988 456 E CA 2.873 59.273 56.400 0.000 0.000 0.799 456 E CB -0.352 29.354 29.700 0.009 0.000 0.755 456 E HN 0.621 8.975 8.360 -0.010 0.000 0.447 457 M N -1.548 118.038 119.600 -0.024 0.000 2.106 457 M HA -0.114 nan 4.480 nan 0.000 0.259 457 M C 1.353 177.645 176.300 -0.012 0.000 1.068 457 M CA 2.298 57.585 55.300 -0.022 0.000 1.100 457 M CB -0.094 32.481 32.600 -0.042 0.000 1.351 457 M HN -0.222 8.046 8.290 -0.036 0.000 0.404 458 C N -5.211 114.079 119.300 -0.016 0.000 2.504 458 C HA 0.038 nan 4.460 nan 0.000 0.279 458 C C 0.770 175.748 174.990 -0.021 0.000 1.358 458 C CA 0.717 59.725 59.018 -0.016 0.000 1.747 458 C CB 0.605 28.327 27.740 -0.030 0.000 2.037 458 C HN -0.473 7.721 8.230 -0.029 0.019 0.503 459 G N 0.297 109.086 108.800 -0.018 0.000 2.295 459 G HA2 -0.416 nan 3.960 nan 0.000 0.287 459 G HA3 -0.416 nan 3.960 nan 0.000 0.287 459 G C -0.238 174.654 174.900 -0.012 0.000 1.055 459 G CA 0.535 45.629 45.100 -0.009 0.000 0.922 459 G HN 0.319 8.483 8.290 -0.020 0.114 0.503 460 G N -3.736 105.053 108.800 -0.019 0.000 2.233 460 G HA2 -0.359 nan 3.960 nan 0.000 0.270 460 G HA3 -0.359 nan 3.960 nan 0.000 0.270 460 G C -0.400 174.481 174.900 -0.032 0.000 1.011 460 G CA 0.809 45.896 45.100 -0.021 0.000 0.762 460 G HN -0.058 8.218 8.290 -0.024 0.000 0.511 461 K N -1.851 118.526 120.400 -0.037 0.000 2.509 461 K HA 0.142 nan 4.320 nan 0.000 0.205 461 K C -0.018 176.553 176.600 -0.048 0.000 1.336 461 K CA 0.636 56.901 56.287 -0.036 0.000 0.912 461 K CB 1.957 34.443 32.500 -0.023 0.000 1.568 461 K HN -0.524 7.548 8.250 -0.037 0.155 0.475 462 L N -0.705 120.493 121.223 -0.042 0.000 2.475 462 L HA 0.112 nan 4.340 nan 0.000 0.253 462 L C -0.928 175.895 176.870 -0.077 0.000 1.198 462 L CA -0.802 54.014 54.840 -0.040 0.000 0.814 462 L CB 0.651 42.703 42.059 -0.012 0.000 1.134 462 L HN -0.557 7.654 8.230 -0.033 0.000 0.478 463 S N -2.332 113.326 115.700 -0.069 0.000 2.681 463 S HA 0.437 nan 4.470 nan 0.000 0.299 463 S C 1.538 176.147 174.600 0.015 0.000 1.113 463 S CA -1.401 56.716 58.200 -0.138 0.000 1.013 463 S CB 2.543 65.668 63.200 -0.125 0.000 1.076 463 S HN 0.038 8.629 8.310 -0.034 -0.302 0.534 464 F N 1.225 121.094 119.950 -0.136 0.000 2.192 464 F HA -0.349 nan 4.527 nan 0.000 0.301 464 F C 1.913 177.696 175.800 -0.028 0.000 1.079 464 F CA 1.946 59.881 58.000 -0.107 0.000 1.303 464 F CB -1.109 37.813 39.000 -0.130 0.000 1.024 464 F HN 0.898 8.978 8.300 -0.366 0.000 0.494 465 D N -0.983 119.514 120.400 0.162 0.000 2.117 465 D HA -0.244 nan 4.640 nan 0.000 0.198 465 D C 2.327 178.716 176.300 0.149 0.000 0.982 465 D CA 3.562 57.641 54.000 0.133 0.000 0.828 465 D CB -0.665 40.180 40.800 0.075 0.000 0.967 465 D HN -0.393 8.021 8.370 0.101 0.016 0.464 466 D N -0.089 120.369 120.400 0.097 0.000 2.097 466 D HA -0.222 nan 4.640 nan 0.000 0.195 466 D C 2.601 178.952 176.300 0.085 0.000 0.989 466 D CA 3.119 57.164 54.000 0.075 0.000 0.827 466 D CB -0.089 40.732 40.800 0.035 0.000 0.966 466 D HN -0.466 7.861 8.370 0.069 0.085 0.456 467 V N -3.101 116.870 119.914 0.095 0.000 2.407 467 V HA -0.280 nan 4.120 nan 0.000 0.248 467 V C 1.357 177.506 176.094 0.093 0.000 1.055 467 V CA 3.631 65.976 62.300 0.073 0.000 1.049 467 V CB -1.000 30.860 31.823 0.062 0.000 0.662 467 V HN -0.327 7.925 8.190 0.103 0.000 0.455 468 F N 2.047 121.993 119.950 -0.007 0.000 2.146 468 F HA -0.400 nan 4.527 nan 0.000 0.298 468 F C 1.335 177.158 175.800 0.039 0.000 1.096 468 F CA 3.937 61.922 58.000 -0.026 0.000 1.275 468 F CB 0.543 39.490 39.000 -0.088 0.000 1.008 468 F HN -0.243 8.222 8.300 0.275 0.000 0.480 469 E N -0.069 120.220 120.200 0.148 0.000 2.085 469 E HA -0.489 nan 4.350 nan 0.000 0.194 469 E C 2.337 178.935 176.600 -0.003 0.000 0.994 469 E CA 3.494 59.949 56.400 0.091 0.000 0.801 469 E CB -0.269 29.508 29.700 0.128 0.000 0.743 469 E HN -0.177 8.327 8.360 0.241 0.000 0.453 470 R N -1.354 119.142 120.500 -0.007 0.000 2.070 470 R HA -0.303 nan 4.340 nan 0.000 0.232 470 R C 2.392 178.646 176.300 -0.076 0.000 1.138 470 R CA 3.057 59.139 56.100 -0.031 0.000 0.936 470 R CB 0.039 30.331 30.300 -0.014 0.000 0.839 470 R HN -0.531 7.755 8.270 0.026 0.000 0.429 471 E N -3.422 116.717 120.200 -0.102 0.000 2.046 471 E HA -0.192 nan 4.350 nan 0.000 0.190 471 E C 2.390 178.874 176.600 -0.194 0.000 0.982 471 E CA 2.066 58.387 56.400 -0.132 0.000 0.800 471 E CB 0.138 29.771 29.700 -0.112 0.000 0.756 471 E HN -0.052 8.259 8.360 -0.082 0.000 0.449 472 Y N 1.139 121.127 120.300 -0.520 0.000 2.384 472 Y HA -0.358 nan 4.550 nan 0.000 0.289 472 Y C 1.236 176.951 175.900 -0.308 0.000 1.152 472 Y CA 2.622 60.365 58.100 -0.594 0.000 1.258 472 Y CB -0.223 37.533 38.460 -1.174 0.000 0.979 472 Y HN 0.305 8.237 8.280 -0.392 0.113 0.549 473 A N -1.741 120.924 122.820 -0.260 0.000 2.070 473 A HA -0.213 nan 4.320 nan 0.000 0.220 473 A C 0.946 178.379 177.584 -0.251 0.000 1.159 473 A CA 2.074 53.965 52.037 -0.245 0.000 0.656 473 A CB -0.627 18.301 19.000 -0.121 0.000 0.800 473 A HN -0.329 7.690 8.150 -0.167 0.031 0.453 474 R N -3.163 117.201 120.500 -0.227 0.000 2.173 474 R HA -0.008 nan 4.340 nan 0.000 0.208 474 R C -0.205 175.980 176.300 -0.193 0.000 1.035 474 R CA 0.423 56.418 56.100 -0.175 0.000 1.004 474 R CB 1.001 31.225 30.300 -0.126 0.000 0.917 474 R HN -0.326 7.649 8.270 -0.220 0.162 0.462 475 T N 2.694 117.092 114.554 -0.260 0.000 2.853 475 T HA -0.095 nan 4.350 nan 0.000 0.298 475 T C -0.169 174.383 174.700 -0.246 0.000 0.978 475 T CA 1.538 63.505 62.100 -0.222 0.000 1.152 475 T CB -0.001 68.747 68.868 -0.200 0.000 0.914 475 T HN -0.726 7.213 8.240 -0.323 0.107 0.539 476 I N 7.699 128.182 120.570 -0.144 0.000 2.312 476 I HA 0.101 nan 4.170 nan 0.000 0.291 476 I C -1.337 174.717 176.117 -0.105 0.000 1.031 476 I CA -0.308 60.918 61.300 -0.123 0.000 1.293 476 I CB 0.383 38.338 38.000 -0.075 0.000 1.403 476 I HN 0.104 8.254 8.210 -0.100 0.000 0.484 477 V N 2.158 122.002 119.914 -0.116 0.000 3.155 477 V HA 0.707 nan 4.120 nan 0.000 0.313 477 V C -1.335 174.713 176.094 -0.076 0.000 1.162 477 V CA -3.145 59.100 62.300 -0.092 0.000 1.048 477 V CB 2.865 34.652 31.823 -0.060 0.000 1.092 477 V HN -0.017 8.091 8.190 -0.136 0.000 0.447 478 R N 0.365 120.818 120.500 -0.078 0.000 2.532 478 R HA 0.364 nan 4.340 nan 0.000 0.297 478 R C -0.818 175.440 176.300 -0.070 0.000 0.984 478 R CA -1.207 54.854 56.100 -0.065 0.000 0.884 478 R CB 3.261 33.527 30.300 -0.057 0.000 1.182 478 R HN 0.091 8.263 8.270 -0.100 0.037 0.442 479 K N 4.495 124.860 120.400 -0.059 0.000 2.298 479 K HA 0.198 nan 4.320 nan 0.000 0.280 479 K C -1.507 175.051 176.600 -0.071 0.000 1.032 479 K CA -2.531 53.717 56.287 -0.066 0.000 0.958 479 K CB -0.857 31.610 32.500 -0.056 0.000 0.978 479 K HN 0.439 8.658 8.250 -0.051 0.000 0.472 480 P HA 0.186 nan 4.420 nan 0.000 0.272 480 P C -0.887 176.368 177.300 -0.075 0.000 1.223 480 P CA -0.225 62.829 63.100 -0.076 0.000 0.784 480 P CB 0.952 32.598 31.700 -0.090 0.000 0.923 481 T N -2.262 112.252 114.554 -0.068 0.000 2.788 481 T HA 0.090 nan 4.350 nan 0.000 0.287 481 T C 1.928 176.565 174.700 -0.104 0.000 1.007 481 T CA -0.967 61.087 62.100 -0.077 0.000 1.005 481 T CB 1.837 70.665 68.868 -0.067 0.000 1.012 481 T HN -0.105 8.391 8.240 -0.057 -0.291 0.530 482 E N -0.132 119.993 120.200 -0.125 0.000 2.204 482 E HA -0.263 nan 4.350 nan 0.000 0.194 482 E C 2.429 178.895 176.600 -0.224 0.000 0.989 482 E CA 3.616 59.909 56.400 -0.178 0.000 0.824 482 E CB -0.455 29.130 29.700 -0.192 0.000 0.756 482 E HN 0.550 8.843 8.360 -0.111 0.000 0.477 483 E N -0.911 119.179 120.200 -0.183 0.000 2.112 483 E HA -0.167 nan 4.350 nan 0.000 0.190 483 E C 2.492 179.029 176.600 -0.104 0.000 0.979 483 E CA 2.642 58.949 56.400 -0.156 0.000 0.814 483 E CB -0.582 29.056 29.700 -0.104 0.000 0.762 483 E HN -0.443 7.804 8.360 -0.150 0.023 0.460 484 Q N -0.385 119.366 119.800 -0.082 0.000 2.124 484 Q HA -0.298 nan 4.340 nan 0.000 0.202 484 Q C 2.524 178.489 176.000 -0.059 0.000 0.977 484 Q CA 2.991 58.764 55.803 -0.049 0.000 0.850 484 Q CB -0.006 28.712 28.738 -0.033 0.000 0.901 484 Q HN -0.259 7.878 8.270 -0.086 0.081 0.429 485 K N -1.251 119.088 120.400 -0.102 0.000 2.057 485 K HA -0.250 nan 4.320 nan 0.000 0.206 485 K C 3.078 179.592 176.600 -0.145 0.000 1.050 485 K CA 2.949 59.166 56.287 -0.117 0.000 0.935 485 K CB -0.105 32.306 32.500 -0.147 0.000 0.715 485 K HN -0.450 7.725 8.250 -0.117 0.005 0.439 486 R N -0.586 119.790 120.500 -0.207 0.000 2.148 486 R HA -0.238 nan 4.340 nan 0.000 0.223 486 R C 2.139 178.346 176.300 -0.155 0.000 1.088 486 R CA 2.647 58.611 56.100 -0.226 0.000 0.985 486 R CB -0.057 30.101 30.300 -0.237 0.000 0.880 486 R HN -0.549 7.515 8.270 -0.219 0.075 0.451 487 M N -3.140 116.386 119.600 -0.123 0.000 2.557 487 M HA -0.168 nan 4.480 nan 0.000 0.259 487 M C 1.843 178.108 176.300 -0.058 0.000 1.086 487 M CA 0.733 55.966 55.300 -0.111 0.000 1.096 487 M CB -0.633 31.924 32.600 -0.071 0.000 1.424 487 M HN -0.216 7.991 8.290 -0.108 0.018 0.488 488 L N -3.074 118.134 121.223 -0.025 0.000 2.446 488 L HA -0.107 nan 4.340 nan 0.000 0.219 488 L C -0.275 176.596 176.870 0.001 0.000 1.116 488 L CA -0.136 54.730 54.840 0.042 0.000 0.844 488 L CB 0.263 42.385 42.059 0.105 0.000 0.970 488 L HN -0.760 7.276 8.230 -0.045 0.167 0.457 489 L N -2.038 119.149 121.223 -0.060 0.000 2.476 489 L HA -0.053 nan 4.340 nan 0.000 0.255 489 L C -0.681 176.082 176.870 -0.179 0.000 1.218 489 L CA -0.436 54.340 54.840 -0.107 0.000 0.819 489 L CB 0.562 42.575 42.059 -0.076 0.000 1.119 489 L HN -0.821 7.187 8.230 -0.078 0.175 0.485 490 L N -0.720 120.282 121.223 -0.368 0.000 2.367 490 L HA 0.108 nan 4.340 nan 0.000 0.275 490 L C -1.464 175.232 176.870 -0.291 0.000 1.129 490 L CA -1.744 52.834 54.840 -0.437 0.000 0.839 490 L CB -0.591 40.966 42.059 -0.837 0.000 1.133 490 L HN -0.138 7.804 8.230 -0.479 0.000 0.453 491 P HA 0.307 nan 4.420 nan 0.000 0.291 491 P C -1.830 175.586 177.300 0.193 0.000 1.340 491 P CA -0.880 62.240 63.100 0.033 0.000 0.799 491 P CB -0.107 31.589 31.700 -0.007 0.000 0.917 492 A N 5.823 128.836 122.820 0.323 0.000 2.286 492 A HA 0.413 nan 4.320 nan 0.000 0.286 492 A C -0.491 177.222 177.584 0.215 0.000 1.097 492 A CA -1.840 50.439 52.037 0.403 0.000 0.821 492 A CB 1.216 20.485 19.000 0.449 0.000 1.076 492 A HN 0.702 9.029 8.150 0.294 0.000 0.490 493 E N 0.173 120.496 120.200 0.205 0.000 2.390 493 E HA -0.110 nan 4.350 nan 0.000 0.261 493 E C -0.021 176.623 176.600 0.074 0.000 1.076 493 E CA -0.361 56.112 56.400 0.123 0.000 0.905 493 E CB 1.155 30.928 29.700 0.122 0.000 0.984 493 E HN 0.066 8.492 8.360 0.276 0.100 0.427 494 A N 3.569 126.412 122.820 0.038 0.000 2.540 494 A HA 0.067 nan 4.320 nan 0.000 0.239 494 A C 0.049 177.623 177.584 -0.017 0.000 1.061 494 A CA 0.605 52.639 52.037 -0.005 0.000 0.758 494 A CB 0.211 19.207 19.000 -0.006 0.000 0.991 494 A HN 0.135 8.310 8.150 0.043 0.000 0.502 495 V N -1.735 118.133 119.914 -0.076 0.000 3.019 495 V HA 0.405 nan 4.120 nan 0.000 0.317 495 V C -1.524 174.529 176.094 -0.069 0.000 1.094 495 V CA -2.931 59.333 62.300 -0.060 0.000 1.000 495 V CB 1.989 33.769 31.823 -0.072 0.000 1.060 495 V HN 0.172 8.283 8.190 -0.132 0.000 0.443 496 N N 0.373 119.069 118.700 -0.007 0.000 2.420 496 N HA 0.281 nan 4.740 nan 0.000 0.249 496 N C -0.461 175.073 175.510 0.041 0.000 1.033 496 N CA 0.114 53.168 53.050 0.006 0.000 0.944 496 N CB 0.886 39.389 38.487 0.026 0.000 1.113 496 N HN 0.099 8.494 8.380 0.025 0.000 0.502 497 V N 5.459 125.378 119.914 0.009 0.000 2.455 497 V HA 0.075 nan 4.120 nan 0.000 0.273 497 V C -0.005 176.136 176.094 0.079 0.000 1.045 497 V CA -0.289 62.056 62.300 0.075 0.000 0.976 497 V CB -0.446 31.383 31.823 0.009 0.000 0.993 497 V HN 0.604 8.670 8.190 -0.035 0.104 0.475 498 S N 9.178 124.945 115.700 0.112 0.000 2.596 498 S HA 0.088 nan 4.470 nan 0.000 0.260 498 S C 1.207 175.850 174.600 0.071 0.000 1.336 498 S CA -0.424 57.823 58.200 0.079 0.000 0.993 498 S CB 1.407 64.654 63.200 0.079 0.000 0.923 498 S HN 0.471 8.878 8.310 0.162 0.000 0.567 499 R N 0.820 121.352 120.500 0.052 0.000 2.193 499 R HA -0.150 nan 4.340 nan 0.000 0.229 499 R C 0.968 177.307 176.300 0.065 0.000 1.110 499 R CA 2.093 58.221 56.100 0.046 0.000 0.988 499 R CB -1.258 29.061 30.300 0.032 0.000 0.871 499 R HN 0.675 8.972 8.270 0.045 0.000 0.458 500 K N -2.073 118.377 120.400 0.082 0.000 2.525 500 K HA -0.014 nan 4.320 nan 0.000 0.192 500 K C 0.010 176.740 176.600 0.218 0.000 1.029 500 K CA -0.911 55.445 56.287 0.115 0.000 1.029 500 K CB -0.456 32.091 32.500 0.077 0.000 0.814 500 K HN -0.447 7.799 8.250 0.076 0.050 0.503 501 G N -1.000 107.901 108.800 0.169 0.000 2.212 501 G HA2 -0.396 nan 3.960 nan 0.000 0.255 501 G HA3 -0.396 nan 3.960 nan 0.000 0.255 501 G C -2.065 172.979 174.900 0.239 0.000 1.062 501 G CA 0.153 45.338 45.100 0.142 0.000 0.815 501 G HN -0.003 8.174 8.290 0.122 0.186 0.497 502 E N -3.741 116.613 120.200 0.258 0.000 2.390 502 E HA 1.055 nan 4.350 nan 0.000 0.277 502 E C -2.432 174.325 176.600 0.260 0.000 0.939 502 E CA -2.590 53.957 56.400 0.245 0.000 0.769 502 E CB 3.600 33.413 29.700 0.187 0.000 1.251 502 E HN -0.709 7.774 8.360 0.206 0.000 0.450 503 F N -3.684 116.311 119.950 0.075 0.000 2.664 503 F HA 0.631 nan 4.527 nan 0.000 0.317 503 F C -1.858 173.955 175.800 0.021 0.000 1.108 503 F CA -1.930 56.097 58.000 0.046 0.000 0.957 503 F CB 2.533 41.561 39.000 0.047 0.000 1.365 503 F HN 0.144 8.299 8.300 -0.242 0.000 0.475 504 T N 0.413 115.054 114.554 0.144 0.000 2.888 504 T HA 0.693 nan 4.350 nan 0.000 0.284 504 T C -0.578 174.158 174.700 0.060 0.000 1.017 504 T CA -0.409 61.681 62.100 -0.016 0.000 1.022 504 T CB 1.162 70.023 68.868 -0.013 0.000 1.013 504 T HN 0.244 8.651 8.240 0.278 0.000 0.465 505 L N 5.365 126.547 121.223 -0.068 0.000 2.404 505 L HA 0.398 nan 4.340 nan 0.000 0.272 505 L C -1.617 175.191 176.870 -0.103 0.000 0.980 505 L CA -0.597 54.155 54.840 -0.147 0.000 0.836 505 L CB 3.342 45.288 42.059 -0.187 0.000 1.238 505 L HN 0.698 8.823 8.230 -0.174 0.000 0.408 506 K N 3.356 123.755 120.400 -0.001 0.000 2.127 506 K HA 0.138 nan 4.320 nan 0.000 0.261 506 K C -0.603 176.177 176.600 0.300 0.000 1.129 506 K CA -0.608 55.752 56.287 0.120 0.000 0.993 506 K CB -1.230 31.352 32.500 0.137 0.000 1.410 506 K HN 0.231 8.471 8.250 -0.017 0.000 0.380 507 V N 4.138 124.200 119.914 0.246 0.000 2.715 507 V HA 0.073 nan 4.120 nan 0.000 0.299 507 V C -0.133 176.098 176.094 0.227 0.000 1.054 507 V CA 0.898 63.408 62.300 0.350 0.000 1.077 507 V CB -0.091 31.876 31.823 0.240 0.000 0.972 507 V HN -0.147 8.117 8.190 0.125 0.000 0.484 508 G N 2.203 111.127 108.800 0.206 0.000 2.450 508 G HA2 0.081 nan 3.960 nan 0.000 0.273 508 G HA3 0.081 nan 3.960 nan 0.000 0.273 508 G C -1.376 173.599 174.900 0.125 0.000 1.221 508 G CA 0.510 45.698 45.100 0.146 0.000 0.900 508 G HN -0.461 7.961 8.290 0.219 0.000 0.483 509 G N 0.573 109.426 108.800 0.088 0.000 2.609 509 G HA2 -0.316 nan 3.960 nan 0.000 0.288 509 G HA3 -0.316 nan 3.960 nan 0.000 0.288 509 G C -0.217 174.747 174.900 0.106 0.000 1.211 509 G CA 1.055 46.185 45.100 0.051 0.000 0.963 509 G HN 0.067 8.409 8.290 0.087 0.000 0.541 510 S N 3.667 119.440 115.700 0.123 0.000 2.593 510 S HA -0.007 nan 4.470 nan 0.000 0.217 510 S C -0.016 174.875 174.600 0.486 0.000 0.966 510 S CA 1.117 59.478 58.200 0.269 0.000 0.914 510 S CB 1.034 64.342 63.200 0.180 0.000 0.776 510 S HN -0.221 8.116 8.310 0.044 0.000 0.523 511 L N -0.421 121.016 121.223 0.356 0.000 2.332 511 L HA 0.157 nan 4.340 nan 0.000 0.269 511 L C -1.214 175.791 176.870 0.224 0.000 1.016 511 L CA -1.167 53.856 54.840 0.306 0.000 0.809 511 L CB 2.010 44.215 42.059 0.243 0.000 1.280 511 L HN -0.801 7.426 8.230 0.271 0.166 0.447 512 K N -0.237 120.259 120.400 0.160 0.000 2.412 512 K HA -0.056 nan 4.320 nan 0.000 0.281 512 K C -0.090 176.571 176.600 0.100 0.000 1.027 512 K CA 0.304 56.668 56.287 0.129 0.000 0.989 512 K CB 0.630 33.182 32.500 0.088 0.000 0.935 512 K HN -0.008 8.291 8.250 0.082 0.000 0.475 513 G N 2.407 111.266 108.800 0.097 0.000 2.491 513 G HA2 0.038 nan 3.960 nan 0.000 0.238 513 G HA3 0.038 nan 3.960 nan 0.000 0.238 513 G C -1.802 173.134 174.900 0.060 0.000 1.277 513 G CA 0.063 45.215 45.100 0.086 0.000 0.851 513 G HN 0.114 8.463 8.290 0.099 0.000 0.573 514 A N 1.582 124.436 122.820 0.057 0.000 2.583 514 A HA 0.107 nan 4.320 nan 0.000 0.292 514 A C -2.755 174.835 177.584 0.010 0.000 1.045 514 A CA 0.142 52.192 52.037 0.023 0.000 0.672 514 A CB 2.472 21.479 19.000 0.012 0.000 1.283 514 A HN -0.093 8.105 8.150 0.079 0.000 0.419 515 K N 0.204 120.585 120.400 -0.033 0.000 2.530 515 K HA 0.253 nan 4.320 nan 0.000 0.230 515 K C -1.461 175.052 176.600 -0.144 0.000 1.002 515 K CA -1.186 55.064 56.287 -0.063 0.000 1.014 515 K CB 0.515 32.987 32.500 -0.047 0.000 1.286 515 K HN 0.204 8.429 8.250 -0.041 0.000 0.480 516 N N 5.003 123.572 118.700 -0.218 0.000 2.530 516 N HA 0.152 nan 4.740 nan 0.000 0.277 516 N C -1.749 173.379 175.510 -0.636 0.000 1.168 516 N CA -0.280 52.508 53.050 -0.436 0.000 0.979 516 N CB 1.632 39.794 38.487 -0.541 0.000 1.141 516 N HN -0.097 8.184 8.380 -0.164 0.000 0.459 517 V N 1.572 121.060 119.914 -0.709 0.000 2.531 517 V HA 0.620 nan 4.120 nan 0.000 0.301 517 V C -1.266 174.351 176.094 -0.795 0.000 1.034 517 V CA -0.723 61.194 62.300 -0.637 0.000 0.865 517 V CB 1.346 32.975 31.823 -0.324 0.000 0.995 517 V HN 0.442 8.269 8.190 -0.604 0.000 0.424 518 Y N 5.216 125.199 120.300 -0.527 0.000 2.602 518 Y HA 0.892 nan 4.550 nan 0.000 0.330 518 Y C -1.723 174.020 175.900 -0.261 0.000 1.114 518 Y CA -2.691 55.131 58.100 -0.463 0.000 1.182 518 Y CB 3.064 41.084 38.460 -0.733 0.000 1.305 518 Y HN 0.423 8.178 8.280 -0.875 0.000 0.502 519 Y N -0.253 120.010 120.300 -0.062 0.000 2.565 519 Y HA 0.260 nan 4.550 nan 0.000 0.330 519 Y C -3.189 172.721 175.900 0.016 0.000 1.150 519 Y CA -0.496 57.594 58.100 -0.018 0.000 1.055 519 Y CB 4.151 42.585 38.460 -0.043 0.000 1.337 519 Y HN -0.029 8.341 8.280 0.149 0.000 0.457 520 N N 3.480 121.575 118.700 -1.007 0.000 2.554 520 N HA 0.248 nan 4.740 nan 0.000 0.271 520 N C -0.351 174.656 175.510 -0.838 0.000 1.081 520 N CA -0.298 52.240 53.050 -0.854 0.000 0.994 520 N CB 1.836 40.125 38.487 -0.331 0.000 1.641 520 N HN 0.042 7.864 8.380 -0.930 0.000 0.511 521 M N 6.799 125.978 119.600 -0.702 0.000 2.089 521 M HA -0.447 nan 4.480 nan 0.000 0.257 521 M C 0.624 176.809 176.300 -0.192 0.000 1.071 521 M CA 4.192 59.312 55.300 -0.301 0.000 1.096 521 M CB 0.055 32.598 32.600 -0.096 0.000 1.330 521 M HN 0.576 8.485 8.290 -0.636 0.000 0.403 522 A N -1.642 121.067 122.820 -0.184 0.000 2.042 522 A HA -0.327 nan 4.320 nan 0.000 0.222 522 A C 1.990 179.493 177.584 -0.134 0.000 1.167 522 A CA 2.603 54.554 52.037 -0.144 0.000 0.649 522 A CB -1.061 17.840 19.000 -0.166 0.000 0.809 522 A HN -0.118 7.909 8.150 -0.205 0.000 0.457 523 L N -3.554 117.578 121.223 -0.150 0.000 2.141 523 L HA -0.401 nan 4.340 nan 0.000 0.209 523 L C 1.905 178.740 176.870 -0.059 0.000 1.094 523 L CA 2.566 57.344 54.840 -0.103 0.000 0.763 523 L CB -0.188 41.821 42.059 -0.082 0.000 0.908 523 L HN -0.303 7.637 8.230 -0.204 0.167 0.437 524 M N -2.380 117.190 119.600 -0.049 0.000 2.160 524 M HA -0.325 nan 4.480 nan 0.000 0.264 524 M C 1.899 178.186 176.300 -0.021 0.000 1.073 524 M CA 3.239 58.532 55.300 -0.013 0.000 1.142 524 M CB -0.034 32.574 32.600 0.013 0.000 1.358 524 M HN 0.271 8.389 8.290 -0.076 0.127 0.422 525 N N -2.394 116.286 118.700 -0.033 0.000 2.272 525 N HA -0.132 nan 4.740 nan 0.000 0.185 525 N C 0.037 175.526 175.510 -0.035 0.000 1.014 525 N CA 1.356 54.387 53.050 -0.031 0.000 0.870 525 N CB -0.117 38.347 38.487 -0.038 0.000 0.975 525 N HN -0.572 7.782 8.380 -0.044 0.000 0.433 526 A N -1.184 121.608 122.820 -0.047 0.000 2.252 526 A HA 0.265 nan 4.320 nan 0.000 0.305 526 A C -0.112 177.452 177.584 -0.034 0.000 1.097 526 A CA -0.874 51.135 52.037 -0.047 0.000 0.849 526 A CB 0.862 19.821 19.000 -0.068 0.000 1.142 526 A HN -0.567 7.517 8.150 -0.056 0.033 0.499 527 G N -0.536 108.246 108.800 -0.029 0.000 3.591 527 G HA2 0.006 nan 3.960 nan 0.000 0.282 527 G HA3 0.006 nan 3.960 nan 0.000 0.282 527 G C -1.366 173.520 174.900 -0.023 0.000 1.238 527 G CA -0.598 44.490 45.100 -0.021 0.000 0.993 527 G HN -0.022 8.249 8.290 -0.031 0.000 0.542 528 V N 0.700 120.594 119.914 -0.034 0.000 2.479 528 V HA -0.099 nan 4.120 nan 0.000 0.281 528 V C -1.077 174.999 176.094 -0.032 0.000 1.031 528 V CA 0.648 62.924 62.300 -0.041 0.000 1.038 528 V CB -0.040 31.744 31.823 -0.064 0.000 0.981 528 V HN -0.307 7.758 8.190 -0.039 0.102 0.478 529 K N 6.963 127.346 120.400 -0.028 0.000 2.240 529 K HA 0.166 nan 4.320 nan 0.000 0.202 529 K C -1.281 175.300 176.600 -0.032 0.000 1.053 529 K CA 1.013 57.289 56.287 -0.018 0.000 0.973 529 K CB 0.695 33.189 32.500 -0.010 0.000 0.924 529 K HN 0.405 8.638 8.250 -0.028 0.000 0.477 530 K N -2.482 117.892 120.400 -0.043 0.000 2.270 530 K HA 0.654 nan 4.320 nan 0.000 0.255 530 K C -2.130 174.414 176.600 -0.094 0.000 0.936 530 K CA -1.084 55.164 56.287 -0.064 0.000 0.809 530 K CB 3.050 35.528 32.500 -0.036 0.000 1.131 530 K HN -0.809 7.420 8.250 -0.036 0.000 0.427 531 V N 2.407 122.223 119.914 -0.163 0.000 2.876 531 V HA 0.619 nan 4.120 nan 0.000 0.312 531 V C -1.730 174.263 176.094 -0.169 0.000 1.085 531 V CA -2.099 60.089 62.300 -0.186 0.000 0.945 531 V CB 4.272 35.904 31.823 -0.318 0.000 1.017 531 V HN 0.188 8.260 8.190 -0.196 0.000 0.428 532 V N 7.563 127.443 119.914 -0.057 0.000 2.439 532 V HA 0.444 nan 4.120 nan 0.000 0.282 532 V C -1.096 175.023 176.094 0.041 0.000 1.039 532 V CA -0.624 61.678 62.300 0.004 0.000 0.913 532 V CB 1.171 33.029 31.823 0.057 0.000 0.983 532 V HN 0.641 8.825 8.190 -0.010 0.000 0.460 533 V N 7.627 127.571 119.914 0.050 0.000 2.370 533 V HA 0.401 nan 4.120 nan 0.000 0.283 533 V C -0.933 175.326 176.094 0.275 0.000 1.023 533 V CA -1.261 61.117 62.300 0.128 0.000 0.857 533 V CB 0.760 32.611 31.823 0.046 0.000 0.985 533 V HN 0.369 8.589 8.190 0.050 0.000 0.443 534 R N 6.639 127.324 120.500 0.308 0.000 2.295 534 R HA 0.797 nan 4.340 nan 0.000 0.324 534 R C -1.214 175.304 176.300 0.364 0.000 0.968 534 R CA -1.143 55.107 56.100 0.251 0.000 0.837 534 R CB 1.230 31.616 30.300 0.143 0.000 1.133 534 R HN 0.675 9.161 8.270 0.360 0.000 0.450 535 F N 0.986 121.010 119.950 0.125 0.000 2.664 535 F HA 0.639 nan 4.527 nan 0.000 0.329 535 F C -2.769 173.076 175.800 0.076 0.000 1.090 535 F CA -3.178 54.878 58.000 0.094 0.000 0.978 535 F CB 2.744 41.766 39.000 0.036 0.000 1.378 535 F HN 0.326 8.534 8.300 -0.153 0.000 0.495 536 D N -0.979 119.543 120.400 0.202 0.000 2.549 536 D HA 0.506 nan 4.640 nan 0.000 0.251 536 D C -0.906 175.533 176.300 0.231 0.000 1.153 536 D CA -3.878 50.177 54.000 0.092 0.000 0.861 536 D CB 2.075 42.938 40.800 0.105 0.000 1.207 536 D HN 0.300 8.869 8.370 0.331 0.000 0.543 537 P HA -0.302 nan 4.420 nan 0.000 0.218 537 P C 1.202 178.612 177.300 0.182 0.000 1.154 537 P CA 2.350 65.577 63.100 0.212 0.000 0.872 537 P CB 0.442 32.252 31.700 0.184 0.000 0.790 538 Q N -3.982 115.916 119.800 0.163 0.000 2.119 538 Q HA -0.304 nan 4.340 nan 0.000 0.201 538 Q C 1.999 178.110 176.000 0.185 0.000 0.972 538 Q CA 2.742 58.636 55.803 0.153 0.000 0.847 538 Q CB -0.156 28.665 28.738 0.138 0.000 0.903 538 Q HN -0.465 8.095 8.270 0.157 -0.196 0.433 539 Q N -2.460 117.397 119.800 0.095 0.000 2.360 539 Q HA -0.008 nan 4.340 nan 0.000 0.202 539 Q C 2.425 178.329 176.000 -0.161 0.000 0.915 539 Q CA -0.373 55.374 55.803 -0.093 0.000 0.943 539 Q CB -0.704 28.007 28.738 -0.046 0.000 1.064 539 Q HN -0.262 7.974 8.270 0.118 0.105 0.511 540 L N 0.399 121.647 121.223 0.041 0.000 2.197 540 L HA -0.421 nan 4.340 nan 0.000 0.215 540 L C 0.824 177.754 176.870 0.101 0.000 1.095 540 L CA 3.350 58.235 54.840 0.075 0.000 0.764 540 L CB -0.732 41.404 42.059 0.127 0.000 0.897 540 L HN -0.368 7.881 8.230 0.130 0.059 0.436 541 H N -5.921 113.192 119.070 0.070 0.000 2.539 541 H HA 0.091 nan 4.556 nan 0.000 0.267 541 H C 0.348 175.715 175.328 0.065 0.000 0.982 541 H CA 1.424 57.502 56.048 0.050 0.000 1.146 541 H CB -0.024 29.736 29.762 -0.005 0.000 1.382 541 H HN 0.009 8.254 8.280 0.023 0.049 0.577 542 S N -0.441 115.016 115.700 -0.406 0.000 3.313 542 S HA 0.241 nan 4.470 nan 0.000 0.247 542 S C -1.002 173.523 174.600 -0.126 0.000 1.058 542 S CA 2.092 60.144 58.200 -0.246 0.000 0.794 542 S CB 3.288 66.267 63.200 -0.368 0.000 0.842 542 S HN 0.298 8.140 8.310 -0.452 0.197 0.526 543 T N 1.668 116.101 114.554 -0.201 0.000 2.896 543 T HA 0.582 nan 4.350 nan 0.000 0.297 543 T C -2.234 172.227 174.700 -0.398 0.000 1.108 543 T CA -0.377 61.557 62.100 -0.277 0.000 1.004 543 T CB 3.362 72.053 68.868 -0.293 0.000 1.159 543 T HN -0.317 7.779 8.240 -0.240 0.000 0.499 544 V N -4.383 115.195 119.914 -0.561 0.000 3.147 544 V HA 0.888 nan 4.120 nan 0.000 0.306 544 V C -1.956 173.810 176.094 -0.547 0.000 1.209 544 V CA -2.227 59.789 62.300 -0.472 0.000 1.023 544 V CB 3.119 34.649 31.823 -0.488 0.000 1.059 544 V HN 0.138 8.004 8.190 -0.541 0.000 0.435 545 Y N -0.698 119.684 120.300 0.138 0.000 2.352 545 Y HA 0.592 nan 4.550 nan 0.000 0.339 545 Y C -0.396 175.667 175.900 0.272 0.000 0.992 545 Y CA -2.123 56.136 58.100 0.266 0.000 1.100 545 Y CB 2.344 41.063 38.460 0.432 0.000 1.192 545 Y HN -0.099 8.292 8.280 0.186 0.000 0.458 546 C N 3.831 123.255 119.300 0.207 0.000 2.330 546 C HA 0.651 nan 4.460 nan 0.000 0.344 546 C C -1.468 173.523 174.990 0.001 0.000 1.273 546 C CA -0.599 58.451 59.018 0.054 0.000 1.879 546 C CB -0.006 27.655 27.740 -0.132 0.000 2.376 546 C HN 0.950 9.247 8.230 0.112 0.000 0.534 547 Y N 2.263 122.568 120.300 0.008 0.000 2.477 547 Y HA 0.374 nan 4.550 nan 0.000 0.347 547 Y C -0.420 175.468 175.900 -0.021 0.000 0.981 547 Y CA -1.429 56.698 58.100 0.045 0.000 1.033 547 Y CB 3.867 42.395 38.460 0.112 0.000 1.245 547 Y HN 0.853 9.279 8.280 0.243 0.000 0.455 548 T N 4.356 118.976 114.554 0.110 0.000 2.903 548 T HA -0.001 nan 4.350 nan 0.000 0.314 548 T C 1.199 175.942 174.700 0.071 0.000 1.078 548 T CA 2.406 64.534 62.100 0.047 0.000 1.114 548 T CB 0.307 69.194 68.868 0.032 0.000 0.987 548 T HN 0.770 8.947 8.240 0.101 0.124 0.548 549 L N 2.001 123.242 121.223 0.030 0.000 2.189 549 L HA -0.382 nan 4.340 nan 0.000 0.214 549 L C -0.515 176.378 176.870 0.037 0.000 1.097 549 L CA 2.858 57.714 54.840 0.027 0.000 0.764 549 L CB 0.098 42.162 42.059 0.009 0.000 0.900 549 L HN 0.867 9.102 8.230 0.008 0.000 0.436 550 D N -7.007 113.419 120.400 0.043 0.000 2.346 550 D HA -0.091 nan 4.640 nan 0.000 0.206 550 D C 0.384 176.723 176.300 0.065 0.000 1.001 550 D CA -0.137 53.889 54.000 0.044 0.000 0.871 550 D CB 0.349 41.169 40.800 0.033 0.000 0.943 550 D HN -0.448 7.923 8.370 0.039 0.022 0.518 551 G N -1.590 107.275 108.800 0.109 0.000 2.234 551 G HA2 -0.249 nan 3.960 nan 0.000 0.153 551 G HA3 -0.249 nan 3.960 nan 0.000 0.153 551 G C -1.606 173.448 174.900 0.256 0.000 1.013 551 G CA -0.502 44.698 45.100 0.167 0.000 0.712 551 G HN -0.455 7.775 8.290 0.115 0.128 0.491 552 R N -0.186 120.428 120.500 0.190 0.000 2.229 552 R HA 0.219 nan 4.340 nan 0.000 0.328 552 R C -0.930 175.424 176.300 0.090 0.000 1.009 552 R CA -1.755 54.432 56.100 0.145 0.000 0.864 552 R CB 0.642 30.981 30.300 0.064 0.000 1.085 552 R HN -0.359 7.994 8.270 0.137 0.000 0.453 553 F N 6.799 126.634 119.950 -0.192 0.000 2.629 553 F HA -0.189 nan 4.527 nan 0.000 0.377 553 F C -0.886 174.722 175.800 -0.320 0.000 1.101 553 F CA 1.340 58.978 58.000 -0.603 0.000 1.301 553 F CB 0.574 39.249 39.000 -0.542 0.000 1.062 553 F HN 0.350 8.772 8.300 0.202 0.000 0.583 554 I N 5.849 125.814 120.570 -1.008 0.000 3.366 554 I HA 0.050 nan 4.170 nan 0.000 0.267 554 I C -0.589 174.914 176.117 -1.023 0.000 1.149 554 I CA 1.282 62.138 61.300 -0.740 0.000 1.436 554 I CB 2.178 39.931 38.000 -0.412 0.000 1.379 554 I HN 0.525 8.004 8.210 -1.219 0.000 0.460 555 C N -5.144 113.360 119.300 -1.327 0.000 3.076 555 C HA 0.178 nan 4.460 nan 0.000 0.324 555 C C -2.498 172.289 174.990 -0.339 0.000 1.360 555 C CA -1.253 57.278 59.018 -0.812 0.000 1.210 555 C CB 1.897 29.402 27.740 -0.391 0.000 1.407 555 C HN -0.456 6.993 8.230 -1.303 0.000 0.433 556 E N -0.285 119.869 120.200 -0.077 0.000 2.113 556 E HA 0.375 nan 4.350 nan 0.000 0.273 556 E C -1.732 174.798 176.600 -0.116 0.000 0.924 556 E CA -1.492 54.879 56.400 -0.049 0.000 0.764 556 E CB 1.511 31.234 29.700 0.039 0.000 1.104 556 E HN 0.218 8.528 8.360 -0.082 0.000 0.406 557 A N 7.772 130.511 122.820 -0.135 0.000 2.260 557 A HA 0.364 nan 4.320 nan 0.000 0.308 557 A C -1.180 176.349 177.584 -0.092 0.000 1.254 557 A CA -1.204 50.789 52.037 -0.073 0.000 0.874 557 A CB 1.265 20.301 19.000 0.060 0.000 1.153 557 A HN 0.383 8.428 8.150 -0.175 0.000 0.527 558 E N 2.443 122.638 120.200 -0.009 0.000 2.342 558 E HA 0.416 nan 4.350 nan 0.000 0.257 558 E C -1.165 175.529 176.600 0.156 0.000 1.150 558 E CA -1.396 55.021 56.400 0.029 0.000 0.926 558 E CB 2.457 32.175 29.700 0.030 0.000 1.074 558 E HN -0.180 8.180 8.360 -0.000 0.000 0.449 559 C N 0.504 119.891 119.300 0.146 0.000 2.307 559 C HA 0.453 nan 4.460 nan 0.000 0.340 559 C C 0.081 175.050 174.990 -0.035 0.000 1.275 559 C CA -0.736 58.342 59.018 0.100 0.000 1.811 559 C CB -0.878 26.925 27.740 0.105 0.000 2.372 559 C HN -0.138 8.136 8.230 0.074 0.000 0.531 560 L N 0.000 121.145 121.223 -0.130 0.000 2.949 560 L HA 0.000 nan 4.340 nan 0.000 0.249 560 L CA 0.000 54.772 54.840 -0.114 0.000 0.813 560 L CB 0.000 41.978 42.059 -0.135 0.000 0.961 560 L HN 0.000 8.090 8.230 -0.233 0.000 0.502