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 1bco_1_A 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 XXXXXXXXYG 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 0.000 176.839 176.600 0.398 0.000 1.382 258 E CA 0.000 56.511 56.400 0.184 0.000 0.976 258 E CB 0.000 29.742 29.700 0.071 0.000 0.812 259 H N 1.458 120.698 119.070 0.283 0.000 2.505 259 H HA 0.371 nan 4.556 nan 0.000 0.351 259 H C -1.398 174.059 175.328 0.214 0.000 1.151 259 H CA -0.151 56.015 56.048 0.198 0.000 1.339 259 H CB 1.263 31.087 29.762 0.103 0.000 1.483 259 H HN -0.003 8.516 8.280 0.399 0.000 0.558 260 L N 4.634 125.360 121.223 -0.827 0.000 2.356 260 L HA 0.298 nan 4.340 nan 0.000 0.277 260 L C -1.902 174.471 176.870 -0.829 0.000 0.996 260 L CA -1.180 53.113 54.840 -0.912 0.000 0.822 260 L CB 3.258 44.699 42.059 -1.031 0.000 1.256 260 L HN 0.214 7.810 8.230 -1.056 0.000 0.413 261 D N 5.601 125.724 120.400 -0.462 0.000 2.388 261 D HA 0.233 nan 4.640 nan 0.000 0.254 261 D C -0.667 175.523 176.300 -0.184 0.000 1.111 261 D CA -1.010 52.858 54.000 -0.221 0.000 0.993 261 D CB 2.491 43.261 40.800 -0.050 0.000 1.118 261 D HN 0.379 8.860 8.370 -0.394 -0.347 0.502 262 A N -1.288 121.452 122.820 -0.133 0.000 2.440 262 A HA 0.040 nan 4.320 nan 0.000 0.251 262 A C -0.049 177.529 177.584 -0.010 0.000 1.089 262 A CA 0.770 52.738 52.037 -0.115 0.000 0.779 262 A CB 0.466 19.299 19.000 -0.278 0.000 1.022 262 A HN 0.580 8.655 8.150 -0.124 0.000 0.492 263 M N -1.245 118.413 119.600 0.098 0.000 2.949 263 M HA -0.501 nan 4.480 nan 0.000 0.194 263 M C 0.563 177.028 176.300 0.276 0.000 0.618 263 M CA 2.017 57.435 55.300 0.196 0.000 0.742 263 M CB -2.043 30.659 32.600 0.170 0.000 2.662 263 M HN 0.596 9.254 8.290 0.105 -0.305 0.291 264 Q N -1.364 118.544 119.800 0.180 0.000 2.167 264 Q HA -0.176 nan 4.340 nan 0.000 0.202 264 Q C -0.800 175.467 176.000 0.446 0.000 0.970 264 Q CA 2.812 58.773 55.803 0.262 0.000 0.855 264 Q CB 1.238 29.987 28.738 0.019 0.000 0.911 264 Q HN -0.653 7.556 8.270 0.059 0.096 0.438 265 W N -2.157 119.176 121.300 0.055 0.000 2.756 265 W HA 0.464 nan 4.660 nan 0.000 0.333 265 W C -2.417 174.167 176.519 0.109 0.000 1.025 265 W CA -2.405 54.995 57.345 0.092 0.000 1.246 265 W CB 2.043 31.442 29.460 -0.102 0.000 1.358 265 W HN -0.552 7.744 8.180 0.224 0.019 0.444 266 I N 2.525 123.295 120.570 0.334 0.000 2.530 266 I HA 0.739 nan 4.170 nan 0.000 0.297 266 I C -3.164 173.075 176.117 0.203 0.000 1.011 266 I CA -2.429 58.978 61.300 0.179 0.000 1.107 266 I CB 3.195 41.364 38.000 0.282 0.000 1.285 266 I HN 0.718 9.215 8.210 0.479 0.000 0.436 267 N N 3.575 122.345 118.700 0.116 0.000 2.400 267 N HA 0.554 nan 4.740 nan 0.000 0.288 267 N C -0.938 174.649 175.510 0.128 0.000 1.024 267 N CA -1.223 51.876 53.050 0.083 0.000 0.894 267 N CB 3.245 41.619 38.487 -0.189 0.000 1.173 267 N HN 0.672 9.082 8.380 0.051 0.000 0.487 268 G N 3.304 112.065 108.800 -0.066 0.000 2.335 268 G HA2 0.265 nan 3.960 nan 0.000 0.316 268 G HA3 0.265 nan 3.960 nan 0.000 0.316 268 G C -2.633 171.617 174.900 -1.083 0.000 1.129 268 G CA -0.821 43.734 45.100 -0.909 0.000 0.899 268 G HN 0.641 8.990 8.290 0.098 0.000 0.448 269 D N 2.903 122.352 120.400 -1.586 0.000 2.645 269 D HA 0.257 nan 4.640 nan 0.000 0.228 269 D C -1.496 173.926 176.300 -1.463 0.000 1.148 269 D CA -1.881 51.391 54.000 -1.214 0.000 0.860 269 D CB 4.662 45.129 40.800 -0.554 0.000 1.548 269 D HN 0.190 7.523 8.370 -1.729 0.000 0.460 270 G N -0.542 107.720 108.800 -0.897 0.000 2.489 270 G HA2 0.515 nan 3.960 nan 0.000 0.327 270 G HA3 0.515 nan 3.960 nan 0.000 0.327 270 G C -2.096 172.870 174.900 0.110 0.000 1.189 270 G CA -1.338 43.453 45.100 -0.515 0.000 0.962 270 G HN 0.017 7.952 8.290 -0.591 0.000 0.486 271 Y N 1.464 121.877 120.300 0.188 0.000 2.362 271 Y HA 0.119 nan 4.550 nan 0.000 0.326 271 Y C -2.248 173.711 175.900 0.098 0.000 1.083 271 Y CA -0.398 57.772 58.100 0.117 0.000 1.073 271 Y CB 4.084 42.611 38.460 0.111 0.000 1.211 271 Y HN 0.399 8.938 8.280 0.432 0.000 0.433 272 L N 8.351 129.312 121.223 -0.437 0.000 2.257 272 L HA 0.367 nan 4.340 nan 0.000 0.290 272 L C -1.325 175.276 176.870 -0.450 0.000 1.044 272 L CA -1.466 53.215 54.840 -0.265 0.000 0.810 272 L CB 0.499 42.441 42.059 -0.194 0.000 1.193 272 L HN 0.243 8.079 8.230 -0.657 0.000 0.425 273 H N 7.104 126.161 119.070 -0.023 0.000 2.652 273 H HA 0.058 nan 4.556 nan 0.000 0.349 273 H C 0.633 175.930 175.328 -0.053 0.000 1.099 273 H CA 0.837 56.951 56.048 0.111 0.000 1.417 273 H CB 1.328 31.224 29.762 0.224 0.000 1.457 273 H HN 0.648 9.013 8.280 0.142 0.000 0.568 274 N N 5.200 123.996 118.700 0.160 0.000 2.920 274 N HA 0.114 nan 4.740 nan 0.000 0.310 274 N C -2.354 173.135 175.510 -0.035 0.000 1.384 274 N CA -0.233 52.792 53.050 -0.041 0.000 1.083 274 N CB -0.639 37.835 38.487 -0.022 0.000 1.389 274 N HN 0.122 9.031 8.380 0.343 -0.323 0.521 275 V N -0.511 119.344 119.914 -0.099 0.000 2.760 275 V HA 0.453 nan 4.120 nan 0.000 0.309 275 V C -1.494 174.445 176.094 -0.258 0.000 1.077 275 V CA -1.061 61.204 62.300 -0.059 0.000 0.910 275 V CB 3.255 35.140 31.823 0.104 0.000 1.008 275 V HN -0.837 7.188 8.190 -0.162 0.069 0.424 276 F N 6.307 126.244 119.950 -0.022 0.000 2.411 276 F HA 0.253 nan 4.527 nan 0.000 0.350 276 F C -1.059 174.705 175.800 -0.060 0.000 1.114 276 F CA -0.798 57.170 58.000 -0.053 0.000 1.135 276 F CB 1.495 40.479 39.000 -0.027 0.000 1.120 276 F HN -0.017 8.359 8.300 0.128 0.000 0.495 277 V N 4.348 124.325 119.914 0.104 0.000 2.604 277 V HA 0.536 nan 4.120 nan 0.000 0.305 277 V C -1.750 174.412 176.094 0.113 0.000 1.043 277 V CA -1.911 60.420 62.300 0.050 0.000 0.888 277 V CB 3.184 34.953 31.823 -0.090 0.000 0.995 277 V HN 1.165 9.424 8.190 0.115 0.000 0.429 278 R N 4.594 125.154 120.500 0.100 0.000 2.205 278 R HA 0.358 nan 4.340 nan 0.000 0.342 278 R C -0.996 175.363 176.300 0.097 0.000 1.058 278 R CA -1.130 55.028 56.100 0.097 0.000 0.904 278 R CB 1.107 31.445 30.300 0.064 0.000 1.089 278 R HN 0.531 8.743 8.270 0.085 0.109 0.471 279 W N 6.687 127.904 121.300 -0.138 0.000 1.924 279 W HA -0.088 nan 4.660 nan 0.000 0.363 279 W C 1.427 177.833 176.519 -0.190 0.000 1.435 279 W CA 0.157 57.337 57.345 -0.274 0.000 1.497 279 W CB 1.489 30.855 29.460 -0.157 0.000 1.263 279 W HN 0.657 9.003 8.180 0.277 0.000 0.667 280 F N -0.718 119.081 119.950 -0.252 0.000 2.307 280 F HA -0.396 nan 4.527 nan 0.000 0.301 280 F C 0.490 176.314 175.800 0.041 0.000 1.076 280 F CA 2.780 60.682 58.000 -0.162 0.000 1.383 280 F CB -0.684 38.139 39.000 -0.295 0.000 1.055 280 F HN 0.540 7.780 8.300 -1.766 0.000 0.526 281 N N -3.250 115.638 118.700 0.314 0.000 2.322 281 N HA -0.063 nan 4.740 nan 0.000 0.194 281 N C 0.827 176.443 175.510 0.176 0.000 1.126 281 N CA -0.671 52.528 53.050 0.248 0.000 0.845 281 N CB 0.111 38.763 38.487 0.275 0.000 0.976 281 N HN -0.385 8.203 8.380 0.408 0.037 0.475 282 G N -0.844 108.052 108.800 0.161 0.000 2.241 282 G HA2 -0.492 nan 3.960 nan 0.000 0.244 282 G HA3 -0.492 nan 3.960 nan 0.000 0.244 282 G C -0.858 174.103 174.900 0.101 0.000 0.998 282 G CA 0.213 45.379 45.100 0.111 0.000 0.621 282 G HN 0.021 8.230 8.290 0.174 0.185 0.519 283 D N 2.279 122.755 120.400 0.126 0.000 2.382 283 D HA 0.023 nan 4.640 nan 0.000 0.245 283 D C -0.816 175.538 176.300 0.090 0.000 1.120 283 D CA 1.038 55.090 54.000 0.087 0.000 0.890 283 D CB 0.917 41.761 40.800 0.072 0.000 1.201 283 D HN -0.317 8.383 8.370 0.169 -0.229 0.433 284 V N 2.842 122.785 119.914 0.048 0.000 2.348 284 V HA 0.508 nan 4.120 nan 0.000 0.270 284 V C -0.287 175.859 176.094 0.088 0.000 1.037 284 V CA -0.101 62.235 62.300 0.059 0.000 0.872 284 V CB -0.181 31.632 31.823 -0.017 0.000 1.002 284 V HN 0.114 8.318 8.190 0.022 0.000 0.464 285 I N 3.534 124.164 120.570 0.100 0.000 3.239 285 I HA 0.529 nan 4.170 nan 0.000 0.314 285 I C -2.043 174.078 176.117 0.007 0.000 1.126 285 I CA -2.951 58.378 61.300 0.048 0.000 0.973 285 I CB 4.060 41.979 38.000 -0.135 0.000 1.252 285 I HN 0.925 9.192 8.210 0.095 0.000 0.463 286 R N 0.080 120.512 120.500 -0.113 0.000 2.246 286 R HA 0.578 nan 4.340 nan 0.000 0.332 286 R C -2.319 173.851 176.300 -0.216 0.000 0.974 286 R CA -3.061 52.897 56.100 -0.236 0.000 0.837 286 R CB 0.481 30.600 30.300 -0.303 0.000 1.145 286 R HN 0.576 8.788 8.270 -0.098 0.000 0.467 287 P HA 0.288 nan 4.420 nan 0.000 0.272 287 P C -1.411 175.979 177.300 0.150 0.000 1.223 287 P CA -0.487 62.515 63.100 -0.163 0.000 0.784 287 P CB 0.568 32.137 31.700 -0.218 0.000 0.923 288 K N 0.025 120.535 120.400 0.185 0.000 2.376 288 K HA 0.685 nan 4.320 nan 0.000 0.257 288 K C -0.982 175.967 176.600 0.580 0.000 0.939 288 K CA -0.980 55.517 56.287 0.350 0.000 0.809 288 K CB 2.878 35.426 32.500 0.080 0.000 1.121 288 K HN 0.459 8.742 8.250 0.054 0.000 0.425 289 T N 6.105 121.029 114.554 0.618 0.000 2.829 289 T HA 0.645 nan 4.350 nan 0.000 0.280 289 T C -1.954 172.714 174.700 -0.053 0.000 0.999 289 T CA -0.407 61.889 62.100 0.326 0.000 0.983 289 T CB 2.651 71.626 68.868 0.179 0.000 0.968 289 T HN 0.727 9.312 8.240 0.575 0.000 0.446 290 W N 5.416 126.467 121.300 -0.415 0.000 2.478 290 W HA 0.581 nan 4.660 nan 0.000 0.318 290 W C -2.443 173.708 176.519 -0.612 0.000 1.062 290 W CA -2.061 54.883 57.345 -0.669 0.000 1.210 290 W CB 2.929 32.024 29.460 -0.609 0.000 1.325 290 W HN 0.624 8.870 8.180 0.111 0.000 0.496 291 F N 4.313 123.794 119.950 -0.782 0.000 2.532 291 F HA 0.596 nan 4.527 nan 0.000 0.321 291 F C -1.798 173.623 175.800 -0.631 0.000 1.089 291 F CA -1.422 56.324 58.000 -0.423 0.000 0.926 291 F CB 3.511 42.298 39.000 -0.355 0.000 1.168 291 F HN 0.857 8.432 8.300 -1.209 0.000 0.459 292 W N 1.437 122.845 121.300 0.179 0.000 2.475 292 W HA 0.384 nan 4.660 nan 0.000 0.317 292 W C -1.910 174.651 176.519 0.069 0.000 1.046 292 W CA -1.380 56.049 57.345 0.140 0.000 1.215 292 W CB 2.266 31.900 29.460 0.290 0.000 1.335 292 W HN 0.912 9.371 8.180 0.465 0.000 0.471 293 Q N 4.790 124.720 119.800 0.217 0.000 2.353 293 Q HA 0.532 nan 4.340 nan 0.000 0.268 293 Q C -1.934 174.069 176.000 0.004 0.000 1.045 293 Q CA -1.805 54.018 55.803 0.034 0.000 0.811 293 Q CB 4.541 33.213 28.738 -0.110 0.000 1.305 293 Q HN 0.854 9.267 8.270 0.238 0.000 0.447 294 D N 5.308 125.681 120.400 -0.046 0.000 2.343 294 D HA 0.054 nan 4.640 nan 0.000 0.255 294 D C 0.604 176.804 176.300 -0.167 0.000 1.187 294 D CA 0.278 54.253 54.000 -0.041 0.000 0.875 294 D CB 0.936 41.758 40.800 0.038 0.000 1.136 294 D HN 0.092 8.414 8.370 -0.081 0.000 0.469 295 V N 6.877 126.642 119.914 -0.249 0.000 2.343 295 V HA -0.376 nan 4.120 nan 0.000 0.247 295 V C 0.872 176.792 176.094 -0.290 0.000 1.051 295 V CA 3.773 65.832 62.300 -0.401 0.000 1.036 295 V CB -0.146 31.205 31.823 -0.786 0.000 0.654 295 V HN 0.149 8.211 8.190 -0.213 0.000 0.451 296 K N -2.991 117.277 120.400 -0.219 0.000 2.002 296 K HA -0.237 nan 4.320 nan 0.000 0.209 296 K C 1.257 177.758 176.600 -0.165 0.000 1.048 296 K CA 2.911 59.085 56.287 -0.188 0.000 0.930 296 K CB 0.191 32.576 32.500 -0.191 0.000 0.714 296 K HN -0.120 8.015 8.250 -0.191 0.000 0.438 297 T N -6.774 107.697 114.554 -0.139 0.000 3.037 297 T HA 0.234 nan 4.350 nan 0.000 0.251 297 T C 1.160 175.585 174.700 -0.459 0.000 1.079 297 T CA 0.080 62.094 62.100 -0.143 0.000 1.067 297 T CB 0.765 69.673 68.868 0.067 0.000 0.948 297 T HN -0.444 8.006 8.240 -0.096 -0.267 0.496 298 R N -3.516 116.680 120.500 -0.507 0.000 3.892 298 R HA -0.293 nan 4.340 nan 0.000 0.441 298 R C -1.216 174.673 176.300 -0.685 0.000 1.052 298 R CA 0.552 56.178 56.100 -0.790 0.000 1.190 298 R CB -2.682 26.780 30.300 -1.396 0.000 1.808 298 R HN 0.110 8.185 8.270 -0.325 0.000 0.538 299 K N 0.191 120.370 120.400 -0.368 0.000 2.368 299 K HA -0.111 nan 4.320 nan 0.000 0.282 299 K C -0.627 175.895 176.600 -0.131 0.000 1.035 299 K CA 0.039 56.229 56.287 -0.162 0.000 0.973 299 K CB 0.727 33.059 32.500 -0.280 0.000 0.957 299 K HN -0.838 7.175 8.250 -0.287 0.065 0.474 300 I N 7.156 127.719 120.570 -0.012 0.000 2.452 300 I HA -0.135 nan 4.170 nan 0.000 0.287 300 I C 0.140 176.300 176.117 0.070 0.000 1.079 300 I CA 1.092 62.394 61.300 0.004 0.000 1.387 300 I CB 0.063 38.012 38.000 -0.086 0.000 1.404 300 I HN 0.145 8.741 8.210 0.107 -0.322 0.522 301 L N 5.704 127.004 121.223 0.129 0.000 2.463 301 L HA 0.250 nan 4.340 nan 0.000 0.219 301 L C -0.571 176.524 176.870 0.374 0.000 1.088 301 L CA 0.404 55.352 54.840 0.180 0.000 0.849 301 L CB 0.629 42.734 42.059 0.077 0.000 1.012 301 L HN 0.600 8.928 8.230 0.164 0.000 0.468 302 G N -5.584 103.508 108.800 0.486 0.000 2.579 302 G HA2 0.134 nan 3.960 nan 0.000 0.292 302 G HA3 0.134 nan 3.960 nan 0.000 0.292 302 G C -3.179 172.088 174.900 0.611 0.000 1.484 302 G CA 0.475 45.841 45.100 0.443 0.000 0.813 302 G HN -0.826 7.769 8.290 0.508 0.000 0.515 303 W N -1.372 120.054 121.300 0.209 0.000 3.066 303 W HA 0.834 nan 4.660 nan 0.000 0.330 303 W C -2.946 173.640 176.519 0.113 0.000 1.253 303 W CA -1.776 55.613 57.345 0.074 0.000 1.187 303 W CB 2.815 32.204 29.460 -0.119 0.000 1.434 303 W HN -0.163 7.843 8.180 -0.290 0.000 0.572 304 R N -1.026 119.582 120.500 0.179 0.000 2.548 304 R HA 0.367 nan 4.340 nan 0.000 0.280 304 R C -2.156 174.357 176.300 0.354 0.000 1.061 304 R CA -1.220 55.002 56.100 0.203 0.000 0.915 304 R CB 3.706 34.138 30.300 0.220 0.000 1.210 304 R HN 0.269 8.674 8.270 0.226 0.000 0.442 305 C N 2.974 122.544 119.300 0.450 0.000 2.435 305 C HA 0.743 nan 4.460 nan 0.000 0.333 305 C C -1.704 173.605 174.990 0.532 0.000 1.202 305 C CA -2.191 57.141 59.018 0.523 0.000 1.830 305 C CB 1.557 29.682 27.740 0.642 0.000 2.326 305 C HN 0.257 8.751 8.230 0.441 0.000 0.507 306 D N 3.037 123.621 120.400 0.306 0.000 2.692 306 D HA 0.118 nan 4.640 nan 0.000 0.303 306 D C -0.153 175.886 176.300 -0.436 0.000 1.278 306 D CA -0.401 53.632 54.000 0.055 0.000 0.852 306 D CB 2.665 43.587 40.800 0.202 0.000 1.375 306 D HN 0.083 8.617 8.370 0.273 0.000 0.453 307 V N -4.819 114.704 119.914 -0.652 0.000 2.759 307 V HA 0.015 nan 4.120 nan 0.000 0.256 307 V C -1.360 174.516 176.094 -0.363 0.000 1.080 307 V CA 1.630 63.535 62.300 -0.659 0.000 1.101 307 V CB -0.061 31.388 31.823 -0.624 0.000 0.698 307 V HN 0.268 8.150 8.190 -0.514 0.000 0.477 308 S N -3.994 111.539 115.700 -0.279 0.000 2.656 308 S HA 0.131 nan 4.470 nan 0.000 0.273 308 S C -1.974 172.386 174.600 -0.400 0.000 1.168 308 S CA -1.671 56.349 58.200 -0.300 0.000 0.817 308 S CB 2.851 65.894 63.200 -0.261 0.000 1.146 308 S HN -0.809 7.330 8.310 -0.228 0.034 0.475 309 E N 0.101 119.909 120.200 -0.653 0.000 2.257 309 E HA 0.071 nan 4.350 nan 0.000 0.278 309 E C -1.338 174.909 176.600 -0.588 0.000 1.049 309 E CA 0.112 55.769 56.400 -1.237 0.000 0.876 309 E CB 0.392 29.091 29.700 -1.667 0.000 1.035 309 E HN 0.231 8.261 8.360 -0.549 0.000 0.419 310 N N -0.663 117.893 118.700 -0.241 0.000 2.961 310 N HA 0.180 nan 4.740 nan 0.000 0.245 310 N C -0.276 175.295 175.510 0.102 0.000 1.404 310 N CA -1.127 51.899 53.050 -0.041 0.000 0.880 310 N CB 2.575 41.025 38.487 -0.062 0.000 1.461 310 N HN -0.194 8.144 8.380 -0.070 0.000 0.510 311 I N -1.298 119.298 120.570 0.043 0.000 2.315 311 I HA -0.575 nan 4.170 nan 0.000 0.251 311 I C 0.860 177.019 176.117 0.070 0.000 1.125 311 I CA 3.960 65.277 61.300 0.028 0.000 1.392 311 I CB -0.374 37.642 38.000 0.026 0.000 1.065 311 I HN 0.032 8.250 8.210 0.012 0.000 0.424 312 D N -0.088 120.377 120.400 0.110 0.000 2.133 312 D HA -0.323 nan 4.640 nan 0.000 0.195 312 D C 2.638 179.043 176.300 0.176 0.000 0.997 312 D CA 3.707 57.801 54.000 0.156 0.000 0.840 312 D CB -0.933 40.000 40.800 0.222 0.000 0.947 312 D HN -0.374 8.227 8.370 0.093 -0.176 0.452 313 S N -0.387 115.433 115.700 0.200 0.000 2.402 313 S HA -0.232 nan 4.470 nan 0.000 0.229 313 S C 2.105 176.775 174.600 0.118 0.000 1.021 313 S CA 3.038 61.378 58.200 0.232 0.000 0.974 313 S CB -0.041 63.395 63.200 0.393 0.000 0.800 313 S HN -0.653 7.785 8.310 0.214 0.000 0.484 314 I N 2.132 122.619 120.570 -0.138 0.000 2.163 314 I HA -0.469 nan 4.170 nan 0.000 0.240 314 I C 1.323 177.669 176.117 0.383 0.000 1.081 314 I CA 3.535 64.640 61.300 -0.325 0.000 1.353 314 I CB -0.415 37.250 38.000 -0.559 0.000 1.054 314 I HN -0.922 7.116 8.210 -0.095 0.115 0.407 315 R N -0.126 120.567 120.500 0.322 0.000 2.083 315 R HA -0.324 nan 4.340 nan 0.000 0.237 315 R C 2.606 179.082 176.300 0.293 0.000 1.137 315 R CA 3.802 60.121 56.100 0.365 0.000 0.951 315 R CB 0.016 30.462 30.300 0.243 0.000 0.851 315 R HN -0.324 8.055 8.270 0.182 0.000 0.434 316 L N -3.471 117.891 121.223 0.232 0.000 2.179 316 L HA -0.223 nan 4.340 nan 0.000 0.208 316 L C 1.833 178.830 176.870 0.212 0.000 1.096 316 L CA 2.707 57.648 54.840 0.168 0.000 0.779 316 L CB -0.092 42.037 42.059 0.116 0.000 0.922 316 L HN 0.138 8.497 8.230 0.216 0.000 0.443 317 S N 0.594 116.508 115.700 0.358 0.000 2.402 317 S HA -0.346 nan 4.470 nan 0.000 0.229 317 S C 2.092 177.007 174.600 0.525 0.000 1.021 317 S CA 3.072 61.538 58.200 0.444 0.000 0.974 317 S CB -0.190 63.374 63.200 0.606 0.000 0.800 317 S HN -0.293 8.254 8.310 0.394 0.000 0.484 318 F N 4.551 124.744 119.950 0.404 0.000 2.146 318 F HA -0.277 nan 4.527 nan 0.000 0.298 318 F C 0.998 176.746 175.800 -0.086 0.000 1.096 318 F CA 2.671 60.640 58.000 -0.052 0.000 1.275 318 F CB 0.195 39.088 39.000 -0.179 0.000 1.008 318 F HN -0.445 8.330 8.300 0.814 0.013 0.480 319 M N -0.235 119.335 119.600 -0.049 0.000 2.108 319 M HA -0.569 nan 4.480 nan 0.000 0.261 319 M C 1.675 177.862 176.300 -0.188 0.000 1.066 319 M CA 4.138 59.330 55.300 -0.181 0.000 1.107 319 M CB -0.336 32.222 32.600 -0.071 0.000 1.356 319 M HN -0.369 7.946 8.290 0.160 0.071 0.406 320 D N -0.317 120.029 120.400 -0.090 0.000 2.123 320 D HA -0.267 nan 4.640 nan 0.000 0.196 320 D C 2.607 178.831 176.300 -0.127 0.000 0.992 320 D CA 3.491 57.428 54.000 -0.105 0.000 0.833 320 D CB -0.388 40.364 40.800 -0.080 0.000 0.954 320 D HN -0.320 7.967 8.370 -0.006 0.080 0.455 321 V N 0.025 119.883 119.914 -0.093 0.000 2.307 321 V HA -0.276 nan 4.120 nan 0.000 0.245 321 V C 2.060 178.084 176.094 -0.117 0.000 1.045 321 V CA 4.130 66.418 62.300 -0.021 0.000 1.024 321 V CB -0.277 31.553 31.823 0.011 0.000 0.651 321 V HN -0.321 7.748 8.190 -0.064 0.083 0.449 322 V N -4.662 115.035 119.914 -0.362 0.000 2.809 322 V HA -0.261 nan 4.120 nan 0.000 0.256 322 V C 2.131 178.089 176.094 -0.226 0.000 1.080 322 V CA 4.149 66.249 62.300 -0.333 0.000 1.102 322 V CB -1.387 30.124 31.823 -0.521 0.000 0.705 322 V HN 0.034 7.892 8.190 -0.554 0.000 0.475 323 T N 3.349 117.767 114.554 -0.227 0.000 2.857 323 T HA -0.180 nan 4.350 nan 0.000 0.266 323 T C 1.798 176.380 174.700 -0.197 0.000 1.048 323 T CA 4.514 66.502 62.100 -0.186 0.000 1.139 323 T CB -0.442 68.323 68.868 -0.172 0.000 0.874 323 T HN -0.084 7.984 8.240 -0.250 0.021 0.455 324 R N 0.718 121.051 120.500 -0.278 0.000 2.075 324 R HA -0.204 nan 4.340 nan 0.000 0.226 324 R C 2.237 178.209 176.300 -0.547 0.000 1.114 324 R CA 3.063 58.873 56.100 -0.483 0.000 0.972 324 R CB 0.571 30.426 30.300 -0.741 0.000 0.869 324 R HN -0.507 7.606 8.270 -0.261 0.000 0.437 325 Y N -6.138 114.129 120.300 -0.055 0.000 2.430 325 Y HA -0.017 nan 4.550 nan 0.000 0.248 325 Y C -0.695 175.246 175.900 0.070 0.000 1.108 325 Y CA -0.310 57.801 58.100 0.019 0.000 1.264 325 Y CB 1.663 40.117 38.460 -0.011 0.000 1.172 325 Y HN -0.084 8.117 8.280 -0.131 0.000 0.520 326 G N -1.004 107.831 108.800 0.059 0.000 2.757 326 G HA2 -0.366 nan 3.960 nan 0.000 0.638 326 G HA3 -0.366 nan 3.960 nan 0.000 0.638 326 G C -1.644 173.174 174.900 -0.136 0.000 1.344 326 G CA -0.429 44.655 45.100 -0.027 0.000 0.855 326 G HN -0.657 7.509 8.290 -0.020 0.112 0.537 327 I N 1.177 121.626 120.570 -0.202 0.000 2.330 327 I HA 0.297 nan 4.170 nan 0.000 0.289 327 I C -1.317 174.600 176.117 -0.333 0.000 1.001 327 I CA -2.973 58.098 61.300 -0.381 0.000 1.193 327 I CB 1.589 39.447 38.000 -0.237 0.000 1.345 327 I HN 0.742 8.757 8.210 -0.141 0.110 0.461 328 P HA 0.070 nan 4.420 nan 0.000 0.272 328 P C -1.104 176.137 177.300 -0.099 0.000 1.230 328 P CA -0.492 62.480 63.100 -0.213 0.000 0.788 328 P CB 0.468 32.076 31.700 -0.154 0.000 0.949 329 E N -1.642 118.552 120.200 -0.010 0.000 2.204 329 E HA -0.222 nan 4.350 nan 0.000 0.194 329 E C -0.322 176.350 176.600 0.121 0.000 0.989 329 E CA 2.132 58.558 56.400 0.044 0.000 0.824 329 E CB 0.281 30.001 29.700 0.034 0.000 0.756 329 E HN -0.013 8.337 8.360 -0.016 0.000 0.477 330 D N -1.778 118.733 120.400 0.185 0.000 2.462 330 D HA 0.131 nan 4.640 nan 0.000 0.245 330 D C -1.918 174.660 176.300 0.462 0.000 1.122 330 D CA -0.475 53.709 54.000 0.305 0.000 0.864 330 D CB 0.829 41.817 40.800 0.313 0.000 1.098 330 D HN -0.408 8.024 8.370 0.153 0.030 0.541 331 F N 5.993 126.087 119.950 0.241 0.000 2.477 331 F HA 0.358 nan 4.527 nan 0.000 0.335 331 F C -2.374 173.545 175.800 0.199 0.000 1.130 331 F CA -2.446 55.702 58.000 0.246 0.000 0.948 331 F CB 2.718 41.815 39.000 0.161 0.000 1.154 331 F HN 0.216 8.761 8.300 0.409 0.000 0.439 332 H N 6.982 126.229 119.070 0.295 0.000 2.489 332 H HA 0.748 nan 4.556 nan 0.000 0.343 332 H C -1.667 173.762 175.328 0.168 0.000 1.086 332 H CA -1.191 54.987 56.048 0.217 0.000 1.198 332 H CB 3.570 33.441 29.762 0.182 0.000 1.490 332 H HN 0.922 9.520 8.280 0.700 0.102 0.504 333 I N 3.274 123.947 120.570 0.172 0.000 2.498 333 I HA 0.439 nan 4.170 nan 0.000 0.290 333 I C -1.959 174.314 176.117 0.258 0.000 1.032 333 I CA -1.070 60.296 61.300 0.110 0.000 1.073 333 I CB 3.378 41.233 38.000 -0.241 0.000 1.251 333 I HN 0.786 9.078 8.210 0.136 0.000 0.426 334 T N 8.252 123.035 114.554 0.382 0.000 2.812 334 T HA 0.655 nan 4.350 nan 0.000 0.282 334 T C -1.746 173.060 174.700 0.178 0.000 0.990 334 T CA -0.571 61.704 62.100 0.292 0.000 0.960 334 T CB 1.494 70.671 68.868 0.515 0.000 0.948 334 T HN 0.501 9.012 8.240 0.452 0.000 0.438 335 I N 6.877 127.442 120.570 -0.008 0.000 2.537 335 I HA 0.243 nan 4.170 nan 0.000 0.276 335 I C -2.003 174.234 176.117 0.200 0.000 1.063 335 I CA -1.110 60.245 61.300 0.092 0.000 1.144 335 I CB 1.982 40.022 38.000 0.066 0.000 1.252 335 I HN 0.409 8.499 8.210 -0.200 0.000 0.480 336 D N 7.804 128.313 120.400 0.182 0.000 2.346 336 D HA -0.171 nan 4.640 nan 0.000 0.267 336 D C -0.577 175.863 176.300 0.232 0.000 1.320 336 D CA 0.753 54.877 54.000 0.206 0.000 0.951 336 D CB -0.192 40.691 40.800 0.138 0.000 1.079 336 D HN 0.172 8.616 8.370 0.124 0.000 0.509 337 N N 5.890 124.774 118.700 0.305 0.000 2.380 337 N HA 0.206 nan 4.740 nan 0.000 0.255 337 N C 1.451 177.061 175.510 0.166 0.000 1.158 337 N CA -0.879 52.318 53.050 0.246 0.000 0.878 337 N CB 1.021 39.674 38.487 0.277 0.000 1.138 337 N HN -0.421 8.191 8.380 0.387 0.000 0.509 338 T N 2.433 117.079 114.554 0.153 0.000 2.635 338 T HA -0.208 nan 4.350 nan 0.000 0.267 338 T C 0.827 175.576 174.700 0.082 0.000 1.040 338 T CA 3.329 65.496 62.100 0.113 0.000 1.156 338 T CB 0.010 68.941 68.868 0.104 0.000 0.863 338 T HN -0.374 8.105 8.240 0.167 -0.140 0.430 339 R N -0.184 120.363 120.500 0.079 0.000 2.702 339 R HA 0.251 nan 4.340 nan 0.000 0.314 339 R C -0.073 176.265 176.300 0.063 0.000 1.152 339 R CA -0.796 55.340 56.100 0.060 0.000 1.097 339 R CB -0.565 29.766 30.300 0.052 0.000 1.343 339 R HN 0.029 8.353 8.270 0.090 0.000 0.575 340 G N -0.564 108.280 108.800 0.073 0.000 2.283 340 G HA2 -0.374 nan 3.960 nan 0.000 0.280 340 G HA3 -0.374 nan 3.960 nan 0.000 0.280 340 G C 0.176 175.136 174.900 0.100 0.000 1.029 340 G CA 0.547 45.691 45.100 0.073 0.000 0.840 340 G HN -0.215 7.935 8.290 0.079 0.187 0.505 341 A N 0.201 123.096 122.820 0.126 0.000 2.014 341 A HA -0.002 nan 4.320 nan 0.000 0.218 341 A C 0.114 177.853 177.584 0.260 0.000 1.163 341 A CA 1.680 53.811 52.037 0.157 0.000 0.652 341 A CB -0.512 18.565 19.000 0.128 0.000 0.808 341 A HN 0.319 8.515 8.150 0.122 0.028 0.449 342 A N -3.898 119.092 122.820 0.283 0.000 2.308 342 A HA 0.221 nan 4.320 nan 0.000 0.217 342 A C 0.376 178.162 177.584 0.336 0.000 1.216 342 A CA -0.037 52.248 52.037 0.415 0.000 0.864 342 A CB 0.120 19.362 19.000 0.404 0.000 0.902 342 A HN 0.202 8.823 8.150 0.232 -0.332 0.499 343 N N -0.350 118.471 118.700 0.201 0.000 2.037 343 N HA -0.316 nan 4.740 nan 0.000 0.196 343 N C 1.626 177.174 175.510 0.064 0.000 1.034 343 N CA 2.849 55.957 53.050 0.097 0.000 0.861 343 N CB -0.630 37.886 38.487 0.048 0.000 1.039 343 N HN -0.459 8.014 8.380 0.184 0.018 0.427 344 K N -1.954 118.468 120.400 0.036 0.000 2.211 344 K HA -0.150 nan 4.320 nan 0.000 0.203 344 K C 1.718 178.238 176.600 -0.134 0.000 1.050 344 K CA 2.209 58.433 56.287 -0.104 0.000 0.945 344 K CB -0.160 32.203 32.500 -0.230 0.000 0.732 344 K HN 0.147 8.442 8.250 0.074 0.000 0.451 345 W N -2.154 119.140 121.300 -0.010 0.000 2.518 345 W HA -0.215 nan 4.660 nan 0.000 0.273 345 W C 1.533 177.972 176.519 -0.132 0.000 1.247 345 W CA 1.750 59.050 57.345 -0.075 0.000 1.288 345 W CB 0.488 29.900 29.460 -0.080 0.000 1.107 345 W HN -0.567 7.675 8.180 0.323 0.131 0.586 346 L N -1.799 119.505 121.223 0.134 0.000 2.968 346 L HA 0.104 nan 4.340 nan 0.000 0.235 346 L C -0.985 175.882 176.870 -0.005 0.000 1.323 346 L CA -0.245 54.620 54.840 0.043 0.000 1.159 346 L CB -1.982 40.096 42.059 0.032 0.000 1.523 346 L HN -0.571 7.623 8.230 0.164 0.134 0.468 347 T N 1.618 116.164 114.554 -0.014 0.000 2.928 347 T HA 0.221 nan 4.350 nan 0.000 0.296 347 T C -0.111 174.565 174.700 -0.039 0.000 1.000 347 T CA -0.634 61.442 62.100 -0.039 0.000 0.989 347 T CB 2.893 71.725 68.868 -0.060 0.000 1.005 347 T HN -0.906 7.230 8.240 -0.003 0.102 0.442 348 G N 3.794 112.576 108.800 -0.030 0.000 2.398 348 G HA2 -0.007 nan 3.960 nan 0.000 0.246 348 G HA3 -0.007 nan 3.960 nan 0.000 0.246 348 G C -0.617 174.253 174.900 -0.049 0.000 1.289 348 G CA 0.146 45.232 45.100 -0.023 0.000 0.869 348 G HN 0.285 8.558 8.290 -0.029 0.000 0.543 349 G N -0.278 108.483 108.800 -0.065 0.000 2.553 349 G HA2 -0.076 nan 3.960 nan 0.000 0.278 349 G HA3 -0.076 nan 3.960 nan 0.000 0.278 349 G C -1.375 173.468 174.900 -0.095 0.000 1.349 349 G CA -1.441 43.599 45.100 -0.101 0.000 1.037 349 G HN -0.066 8.193 8.290 -0.052 0.000 0.508 350 A N -1.161 121.591 122.820 -0.112 0.000 2.540 350 A HA 0.014 nan 4.320 nan 0.000 0.239 350 A C 0.333 177.861 177.584 -0.093 0.000 1.061 350 A CA -1.221 50.761 52.037 -0.091 0.000 0.758 350 A CB -0.347 18.596 19.000 -0.096 0.000 0.991 350 A HN 0.009 8.082 8.150 -0.129 0.000 0.502 351 P HA -0.078 nan 4.420 nan 0.000 0.228 351 P C -0.999 176.279 177.300 -0.037 0.000 1.151 351 P CA 1.672 64.757 63.100 -0.025 0.000 0.770 351 P CB -0.192 31.511 31.700 0.005 0.000 0.786 352 N N -4.129 114.528 118.700 -0.071 0.000 2.338 352 N HA 0.156 nan 4.740 nan 0.000 0.251 352 N C 0.734 176.152 175.510 -0.153 0.000 1.199 352 N CA -1.039 51.962 53.050 -0.082 0.000 0.879 352 N CB -1.400 37.068 38.487 -0.032 0.000 1.159 352 N HN 0.329 8.608 8.380 -0.074 0.057 0.514 353 R N 0.054 120.398 120.500 -0.260 0.000 2.241 353 R HA -0.256 nan 4.340 nan 0.000 0.224 353 R C -0.059 175.987 176.300 -0.423 0.000 1.101 353 R CA 3.153 59.029 56.100 -0.373 0.000 0.995 353 R CB -0.692 29.296 30.300 -0.520 0.000 0.870 353 R HN -0.570 7.480 8.270 -0.251 0.069 0.463 354 Y N -3.779 116.393 120.300 -0.215 0.000 2.696 354 Y HA 0.232 nan 4.550 nan 0.000 0.260 354 Y C -0.388 175.273 175.900 -0.398 0.000 1.165 354 Y CA -2.224 55.678 58.100 -0.330 0.000 1.189 354 Y CB -0.588 37.507 38.460 -0.608 0.000 1.180 354 Y HN -0.378 7.649 8.280 -0.339 0.050 0.538 355 R N -1.153 119.281 120.500 -0.110 0.000 1.186 355 R HA -0.476 nan 4.340 nan 0.000 0.013 355 R C -1.087 175.224 176.300 0.018 0.000 0.961 355 R CA 2.248 58.343 56.100 -0.009 0.000 1.987 355 R CB -1.363 28.990 30.300 0.088 0.000 0.120 355 R HN 0.021 8.029 8.270 -0.118 0.192 0.732 356 F N -0.553 119.456 119.950 0.099 0.000 2.553 356 F HA -0.022 nan 4.527 nan 0.000 0.356 356 F C -1.188 174.670 175.800 0.096 0.000 1.142 356 F CA -0.316 57.728 58.000 0.074 0.000 1.322 356 F CB 0.494 39.517 39.000 0.038 0.000 1.126 356 F HN -0.551 7.735 8.300 0.046 0.041 0.599 357 K N 2.109 122.687 120.400 0.296 0.000 2.350 357 K HA 0.114 nan 4.320 nan 0.000 0.279 357 K C -1.209 175.569 176.600 0.297 0.000 1.027 357 K CA -0.140 56.267 56.287 0.200 0.000 0.969 357 K CB 0.707 33.292 32.500 0.142 0.000 0.954 357 K HN -0.089 8.342 8.250 0.302 0.000 0.474 358 V N 7.405 127.456 119.914 0.228 0.000 2.427 358 V HA 0.231 nan 4.120 nan 0.000 0.286 358 V C -0.749 175.457 176.094 0.186 0.000 1.034 358 V CA -1.238 61.238 62.300 0.293 0.000 0.893 358 V CB 0.641 32.654 31.823 0.316 0.000 0.982 358 V HN 0.079 8.353 8.190 0.141 0.000 0.452 359 K N 6.318 126.823 120.400 0.176 0.000 2.401 359 K HA -0.077 nan 4.320 nan 0.000 0.278 359 K C -0.898 175.754 176.600 0.086 0.000 1.018 359 K CA 0.069 56.421 56.287 0.109 0.000 0.981 359 K CB 0.736 33.288 32.500 0.088 0.000 0.933 359 K HN 0.425 8.696 8.250 0.219 0.111 0.477 360 E N 5.408 125.644 120.200 0.060 0.000 2.290 360 E HA -0.134 nan 4.350 nan 0.000 0.277 360 E C -0.986 175.636 176.600 0.037 0.000 1.035 360 E CA 0.561 56.988 56.400 0.044 0.000 0.873 360 E CB 0.213 29.932 29.700 0.031 0.000 1.029 360 E HN 0.302 8.696 8.360 0.055 0.000 0.419 361 D N 6.377 126.798 120.400 0.036 0.000 2.989 361 D HA 0.054 nan 4.640 nan 0.000 0.284 361 D C -1.435 174.884 176.300 0.032 0.000 1.212 361 D CA -0.790 53.228 54.000 0.029 0.000 1.055 361 D CB 1.071 41.885 40.800 0.024 0.000 1.351 361 D HN 0.114 8.508 8.370 0.041 0.000 0.611 362 D N -1.367 119.057 120.400 0.038 0.000 2.386 362 D HA 0.299 nan 4.640 nan 0.000 0.247 362 D C -0.794 175.554 176.300 0.081 0.000 1.336 362 D CA -2.008 52.020 54.000 0.048 0.000 0.976 362 D CB 1.243 42.065 40.800 0.036 0.000 1.257 362 D HN 0.043 8.434 8.370 0.036 0.000 0.570 363 P HA -0.196 nan 4.420 nan 0.000 0.217 363 P C 0.893 178.352 177.300 0.266 0.000 1.150 363 P CA 1.497 64.725 63.100 0.214 0.000 0.832 363 P CB 0.528 32.360 31.700 0.221 0.000 0.787 364 K N -2.431 118.034 120.400 0.109 0.000 2.020 364 K HA -0.362 nan 4.320 nan 0.000 0.212 364 K C 2.339 179.013 176.600 0.123 0.000 1.050 364 K CA 3.859 60.181 56.287 0.059 0.000 0.929 364 K CB -0.885 31.641 32.500 0.043 0.000 0.714 364 K HN -0.435 7.956 8.250 0.072 -0.098 0.443 365 G N -2.043 106.817 108.800 0.101 0.000 2.469 365 G HA2 -0.260 nan 3.960 nan 0.000 0.219 365 G HA3 -0.260 nan 3.960 nan 0.000 0.219 365 G C 1.229 176.198 174.900 0.115 0.000 1.150 365 G CA 1.929 47.081 45.100 0.087 0.000 0.763 365 G HN -0.495 8.067 8.290 0.084 -0.222 0.561 366 L N 0.962 122.276 121.223 0.151 0.000 2.042 366 L HA -0.452 nan 4.340 nan 0.000 0.210 366 L C 2.324 179.277 176.870 0.139 0.000 1.076 366 L CA 2.672 57.589 54.840 0.129 0.000 0.749 366 L CB -0.335 41.791 42.059 0.111 0.000 0.893 366 L HN -0.734 7.489 8.230 0.162 0.104 0.432 367 F N -1.856 118.074 119.950 -0.033 0.000 2.102 367 F HA -0.352 nan 4.527 nan 0.000 0.298 367 F C 2.519 178.297 175.800 -0.037 0.000 1.105 367 F CA 4.027 61.965 58.000 -0.104 0.000 1.239 367 F CB -0.529 38.302 39.000 -0.282 0.000 0.991 367 F HN -0.319 8.323 8.300 0.571 0.000 0.474 368 L N -1.013 120.314 121.223 0.172 0.000 2.127 368 L HA -0.308 nan 4.340 nan 0.000 0.211 368 L C 2.296 179.216 176.870 0.082 0.000 1.089 368 L CA 3.008 57.900 54.840 0.087 0.000 0.757 368 L CB -0.457 41.636 42.059 0.056 0.000 0.899 368 L HN -0.540 7.808 8.230 0.197 0.000 0.434 369 L N -1.749 119.525 121.223 0.085 0.000 2.156 369 L HA -0.361 nan 4.340 nan 0.000 0.208 369 L C 1.631 178.546 176.870 0.074 0.000 1.095 369 L CA 2.678 57.556 54.840 0.065 0.000 0.770 369 L CB -0.196 41.894 42.059 0.050 0.000 0.914 369 L HN -0.272 7.922 8.230 0.098 0.095 0.439 370 M N -3.363 116.299 119.600 0.104 0.000 2.446 370 M HA -0.126 nan 4.480 nan 0.000 0.263 370 M C 0.418 176.819 176.300 0.169 0.000 1.066 370 M CA 0.220 55.602 55.300 0.137 0.000 1.087 370 M CB -0.406 32.337 32.600 0.239 0.000 1.406 370 M HN -0.450 7.790 8.290 0.110 0.116 0.459 371 G N -2.543 106.351 108.800 0.157 0.000 2.207 371 G HA2 -0.335 nan 3.960 nan 0.000 0.216 371 G HA3 -0.335 nan 3.960 nan 0.000 0.216 371 G C -1.585 173.458 174.900 0.238 0.000 1.053 371 G CA -0.281 44.913 45.100 0.157 0.000 0.764 371 G HN -0.585 7.592 8.290 0.130 0.191 0.495 372 A N -0.684 122.244 122.820 0.180 0.000 2.318 372 A HA 0.280 nan 4.320 nan 0.000 0.324 372 A C -1.144 176.388 177.584 -0.086 0.000 1.170 372 A CA -1.105 50.973 52.037 0.068 0.000 0.810 372 A CB 1.765 20.757 19.000 -0.013 0.000 1.198 372 A HN -0.713 7.523 8.150 0.142 0.000 0.484 373 K N 4.908 125.178 120.400 -0.215 0.000 2.267 373 K HA 0.199 nan 4.320 nan 0.000 0.282 373 K C -1.164 175.155 176.600 -0.469 0.000 1.078 373 K CA -1.136 54.938 56.287 -0.356 0.000 0.903 373 K CB 1.084 33.278 32.500 -0.510 0.000 1.111 373 K HN 0.492 8.613 8.250 -0.216 0.000 0.475 374 M N 4.918 124.231 119.600 -0.479 0.000 2.235 374 M HA 0.145 nan 4.480 nan 0.000 0.351 374 M C -1.077 174.717 176.300 -0.842 0.000 1.178 374 M CA -0.389 54.577 55.300 -0.557 0.000 1.143 374 M CB 1.181 33.514 32.600 -0.444 0.000 1.530 374 M HN 0.389 8.465 8.290 -0.356 0.000 0.461 375 H N 3.624 122.408 119.070 -0.478 0.000 2.717 375 H HA 0.353 nan 4.556 nan 0.000 0.366 375 H C -0.934 174.064 175.328 -0.551 0.000 1.132 375 H CA -0.546 55.304 56.048 -0.329 0.000 1.180 375 H CB 3.387 33.110 29.762 -0.065 0.000 1.678 375 H HN 0.726 8.709 8.280 -0.495 0.000 0.537 376 W N 0.630 122.034 121.300 0.173 0.000 2.846 376 W HA 0.131 nan 4.660 nan 0.000 0.391 376 W C -1.118 175.484 176.519 0.139 0.000 1.011 376 W CA -0.814 56.609 57.345 0.130 0.000 1.832 376 W CB 0.666 30.165 29.460 0.066 0.000 1.151 376 W HN 0.432 8.747 8.180 0.225 0.000 0.582 377 T N -4.719 110.007 114.554 0.286 0.000 2.807 377 T HA 0.485 nan 4.350 nan 0.000 0.277 377 T C 0.002 174.834 174.700 0.220 0.000 1.006 377 T CA -2.278 59.958 62.100 0.228 0.000 1.006 377 T CB 2.745 71.725 68.868 0.185 0.000 1.274 377 T HN -0.623 7.723 8.240 0.267 0.055 0.569 378 S N -1.442 114.371 115.700 0.188 0.000 2.603 378 S HA 0.120 nan 4.470 nan 0.000 0.220 378 S C -0.436 174.337 174.600 0.288 0.000 0.967 378 S CA 1.182 59.506 58.200 0.205 0.000 0.920 378 S CB 0.340 63.626 63.200 0.143 0.000 0.773 378 S HN 0.403 8.809 8.310 0.160 0.000 0.529 379 V N -7.067 112.980 119.914 0.222 0.000 3.159 379 V HA 0.613 nan 4.120 nan 0.000 0.308 379 V C -1.468 174.546 176.094 -0.133 0.000 1.190 379 V CA -1.639 60.746 62.300 0.142 0.000 1.037 379 V CB 3.292 35.161 31.823 0.078 0.000 1.060 379 V HN -0.858 7.373 8.190 0.175 0.064 0.437 380 V N 1.260 120.896 119.914 -0.463 0.000 2.347 380 V HA 0.309 nan 4.120 nan 0.000 0.280 380 V C -0.337 175.488 176.094 -0.448 0.000 1.021 380 V CA -1.117 60.751 62.300 -0.719 0.000 0.847 380 V CB 0.497 31.590 31.823 -1.217 0.000 0.990 380 V HN 0.599 8.539 8.190 -0.416 0.000 0.444 381 A N 8.302 130.983 122.820 -0.231 0.000 2.546 381 A HA -0.107 nan 4.320 nan 0.000 0.243 381 A C 0.833 178.286 177.584 -0.219 0.000 1.063 381 A CA 1.173 53.118 52.037 -0.153 0.000 0.757 381 A CB -0.116 18.860 19.000 -0.040 0.000 0.991 381 A HN 0.558 8.629 8.150 -0.133 0.000 0.503 382 G N 3.472 112.147 108.800 -0.209 0.000 2.176 382 G HA2 -0.309 nan 3.960 nan 0.000 0.253 382 G HA3 -0.309 nan 3.960 nan 0.000 0.253 382 G C -0.861 173.834 174.900 -0.343 0.000 0.979 382 G CA -0.186 44.782 45.100 -0.221 0.000 0.641 382 G HN 0.342 8.531 8.290 -0.169 0.000 0.530 383 K N 0.731 120.831 120.400 -0.499 0.000 2.427 383 K HA 0.272 nan 4.320 nan 0.000 0.252 383 K C -0.581 175.726 176.600 -0.488 0.000 0.931 383 K CA -1.107 54.738 56.287 -0.736 0.000 0.793 383 K CB 2.009 33.533 32.500 -1.625 0.000 1.211 383 K HN -0.666 7.249 8.250 -0.464 0.057 0.426 384 G N 2.332 110.960 108.800 -0.286 0.000 3.939 384 G HA2 0.215 nan 3.960 nan 0.000 0.268 384 G HA3 0.215 nan 3.960 nan 0.000 0.268 384 G C -0.635 174.363 174.900 0.163 0.000 1.172 384 G CA -0.094 44.978 45.100 -0.046 0.000 1.614 384 G HN 0.620 8.742 8.290 -0.281 0.000 0.639 385 W N 0.955 122.238 121.300 -0.028 0.000 3.197 385 W HA 0.113 nan 4.660 nan 0.000 0.274 385 W C 0.514 177.164 176.519 0.218 0.000 1.297 385 W CA -1.789 55.602 57.345 0.076 0.000 1.662 385 W CB -0.016 29.467 29.460 0.038 0.000 1.106 385 W HN -0.564 7.557 8.180 0.018 0.071 0.663 386 G N -2.234 106.795 108.800 0.381 0.000 2.508 386 G HA2 -0.293 nan 3.960 nan 0.000 0.220 386 G HA3 -0.293 nan 3.960 nan 0.000 0.220 386 G C -2.303 172.844 174.900 0.411 0.000 1.287 386 G CA -0.456 44.827 45.100 0.306 0.000 0.916 386 G HN -0.304 8.106 8.290 0.269 0.041 0.574 387 Q N 1.005 120.970 119.800 0.275 0.000 2.248 387 Q HA 0.396 nan 4.340 nan 0.000 0.263 387 Q C 0.079 176.072 176.000 -0.011 0.000 1.007 387 Q CA -1.910 54.038 55.803 0.242 0.000 0.877 387 Q CB 1.825 30.638 28.738 0.125 0.000 1.315 387 Q HN -0.021 8.355 8.270 0.177 0.000 0.454 388 A N 2.152 124.937 122.820 -0.058 0.000 1.855 388 A HA -0.270 nan 4.320 nan 0.000 0.215 388 A C -0.820 176.601 177.584 -0.270 0.000 1.191 388 A CA 3.035 54.837 52.037 -0.390 0.000 0.613 388 A CB 0.267 19.198 19.000 -0.115 0.000 0.829 388 A HN 0.285 8.546 8.150 0.185 0.000 0.442 389 K N -2.255 118.074 120.400 -0.118 0.000 2.205 389 K HA 0.343 nan 4.320 nan 0.000 0.279 389 K C -2.442 174.121 176.600 -0.062 0.000 1.027 389 K CA -2.744 53.487 56.287 -0.095 0.000 0.932 389 K CB 0.442 32.909 32.500 -0.056 0.000 1.032 389 K HN -0.129 8.090 8.250 -0.052 0.000 0.466 390 P HA 0.074 nan 4.420 nan 0.000 0.274 390 P C -0.381 176.905 177.300 -0.023 0.000 1.231 390 P CA -0.338 62.761 63.100 -0.001 0.000 0.790 390 P CB 1.127 32.876 31.700 0.083 0.000 0.951 391 V N -3.729 116.169 119.914 -0.026 0.000 2.809 391 V HA -0.041 nan 4.120 nan 0.000 0.256 391 V C 0.541 176.568 176.094 -0.111 0.000 1.080 391 V CA 1.420 63.691 62.300 -0.049 0.000 1.102 391 V CB -0.362 31.442 31.823 -0.031 0.000 0.705 391 V HN 0.084 8.273 8.190 -0.002 0.000 0.475 392 E N 1.175 121.252 120.200 -0.205 0.000 2.052 392 E HA 0.181 nan 4.350 nan 0.000 0.283 392 E C 0.530 176.959 176.600 -0.285 0.000 1.071 392 E CA -1.584 54.576 56.400 -0.400 0.000 0.851 392 E CB -0.344 28.759 29.700 -0.994 0.000 1.066 392 E HN -0.150 8.082 8.360 -0.168 0.028 0.396 393 R N 8.707 129.110 120.500 -0.162 0.000 2.133 393 R HA -0.369 nan 4.340 nan 0.000 0.247 393 R C 1.379 177.673 176.300 -0.011 0.000 1.151 393 R CA 3.128 59.188 56.100 -0.067 0.000 0.971 393 R CB -0.080 30.194 30.300 -0.043 0.000 0.866 393 R HN 0.621 8.799 8.270 -0.154 0.000 0.447 394 A N -1.509 121.278 122.820 -0.054 0.000 2.067 394 A HA -0.146 nan 4.320 nan 0.000 0.219 394 A C 2.021 179.884 177.584 0.465 0.000 1.158 394 A CA 2.451 54.567 52.037 0.132 0.000 0.661 394 A CB -0.553 18.483 19.000 0.060 0.000 0.801 394 A HN -0.536 7.704 8.150 -0.180 -0.198 0.452 395 F N -5.040 115.013 119.950 0.172 0.000 2.797 395 F HA 0.080 nan 4.527 nan 0.000 0.302 395 F C -0.162 175.776 175.800 0.229 0.000 1.130 395 F CA -1.935 56.203 58.000 0.230 0.000 1.387 395 F CB -0.504 38.563 39.000 0.112 0.000 1.107 395 F HN -0.083 8.066 8.300 0.013 0.159 0.577 396 G N -2.843 106.133 108.800 0.294 0.000 2.938 396 G HA2 0.205 nan 3.960 nan 0.000 0.258 396 G HA3 0.205 nan 3.960 nan 0.000 0.258 396 G C 0.231 175.036 174.900 -0.158 0.000 1.356 396 G CA -1.683 43.439 45.100 0.038 0.000 1.052 396 G HN -0.749 7.510 8.290 0.242 0.177 0.550 397 V N 1.198 120.897 119.914 -0.358 0.000 2.380 397 V HA -0.419 nan 4.120 nan 0.000 0.251 397 V C 2.496 178.290 176.094 -0.500 0.000 1.063 397 V CA 3.685 65.603 62.300 -0.637 0.000 1.055 397 V CB -0.431 31.065 31.823 -0.545 0.000 0.657 397 V HN 0.708 8.724 8.190 -0.289 0.000 0.455 398 G N -1.078 107.603 108.800 -0.198 0.000 2.448 398 G HA2 -0.323 nan 3.960 nan 0.000 0.219 398 G HA3 -0.323 nan 3.960 nan 0.000 0.219 398 G C 1.207 176.057 174.900 -0.083 0.000 1.127 398 G CA 1.765 46.820 45.100 -0.075 0.000 0.766 398 G HN 0.381 8.578 8.290 -0.128 0.017 0.552 399 G N 0.684 109.477 108.800 -0.011 0.000 2.559 399 G HA2 -0.160 nan 3.960 nan 0.000 0.216 399 G HA3 -0.160 nan 3.960 nan 0.000 0.216 399 G C 1.032 176.032 174.900 0.167 0.000 1.126 399 G CA 0.835 46.044 45.100 0.180 0.000 0.778 399 G HN -0.190 7.953 8.290 -0.014 0.139 0.543 400 L N 0.234 121.359 121.223 -0.164 0.000 2.418 400 L HA -0.183 nan 4.340 nan 0.000 0.218 400 L C 0.911 177.717 176.870 -0.106 0.000 1.125 400 L CA 1.086 55.818 54.840 -0.179 0.000 0.835 400 L CB -0.235 41.461 42.059 -0.604 0.000 0.953 400 L HN -0.374 7.462 8.230 -0.369 0.173 0.454 401 E N -0.476 119.638 120.200 -0.143 0.000 2.209 401 E HA -0.433 nan 4.350 nan 0.000 0.196 401 E C 1.767 178.346 176.600 -0.036 0.000 0.993 401 E CA 3.118 59.500 56.400 -0.030 0.000 0.819 401 E CB -0.853 28.894 29.700 0.079 0.000 0.745 401 E HN -0.069 8.146 8.360 -0.168 0.043 0.477 402 E N -0.756 119.392 120.200 -0.087 0.000 2.107 402 E HA -0.239 nan 4.350 nan 0.000 0.191 402 E C 1.731 178.174 176.600 -0.263 0.000 0.982 402 E CA 2.208 58.472 56.400 -0.227 0.000 0.809 402 E CB -0.076 29.390 29.700 -0.391 0.000 0.756 402 E HN -0.315 7.989 8.360 -0.057 0.022 0.459 403 Y N -3.088 117.211 120.300 -0.002 0.000 2.448 403 Y HA -0.128 nan 4.550 nan 0.000 0.289 403 Y C 0.801 176.729 175.900 0.046 0.000 1.114 403 Y CA 2.449 60.567 58.100 0.030 0.000 1.235 403 Y CB 0.803 39.269 38.460 0.010 0.000 1.045 403 Y HN -0.643 7.565 8.280 0.044 0.099 0.554 404 V N -1.299 118.698 119.914 0.138 0.000 3.149 404 V HA -0.228 nan 4.120 nan 0.000 0.217 404 V C 1.702 177.883 176.094 0.144 0.000 1.152 404 V CA 2.621 64.977 62.300 0.093 0.000 1.286 404 V CB -0.351 31.506 31.823 0.057 0.000 1.179 404 V HN 0.174 8.427 8.190 0.106 0.000 0.509 405 D N 1.110 121.632 120.400 0.203 0.000 2.203 405 D HA -0.247 nan 4.640 nan 0.000 0.199 405 D C 1.400 177.588 176.300 -0.186 0.000 0.997 405 D CA 3.163 57.277 54.000 0.190 0.000 0.863 405 D CB -0.240 40.759 40.800 0.332 0.000 0.928 405 D HN 0.207 8.714 8.370 0.228 0.000 0.458 406 K N -4.595 115.670 120.400 -0.224 0.000 2.397 406 K HA 0.084 nan 4.320 nan 0.000 0.202 406 K C -0.493 176.024 176.600 -0.139 0.000 1.022 406 K CA -0.506 55.566 56.287 -0.358 0.000 1.141 406 K CB 0.824 33.124 32.500 -0.335 0.000 0.857 406 K HN -0.397 7.769 8.250 -0.096 0.026 0.514 407 H N 4.149 123.155 119.070 -0.106 0.000 2.848 407 H HA 0.057 nan 4.556 nan 0.000 0.341 407 H C -0.779 174.530 175.328 -0.032 0.000 1.060 407 H CA 0.036 56.055 56.048 -0.048 0.000 1.444 407 H CB 0.734 30.495 29.762 -0.001 0.000 1.446 407 H HN -0.253 7.910 8.280 0.109 0.182 0.583 408 P HA -0.370 nan 4.420 nan 0.000 0.217 408 P C 0.473 177.852 177.300 0.132 0.000 1.151 408 P CA 2.825 65.899 63.100 -0.044 0.000 0.849 408 P CB -0.093 31.523 31.700 -0.140 0.000 0.787 409 A N -3.784 119.259 122.820 0.371 0.000 2.070 409 A HA -0.090 nan 4.320 nan 0.000 0.220 409 A C 1.278 178.980 177.584 0.196 0.000 1.159 409 A CA 2.335 54.538 52.037 0.277 0.000 0.656 409 A CB -0.318 18.845 19.000 0.272 0.000 0.800 409 A HN -0.399 8.168 8.150 0.725 0.017 0.453 410 L N -4.640 116.710 121.223 0.211 0.000 2.640 410 L HA 0.213 nan 4.340 nan 0.000 0.230 410 L C 1.055 178.044 176.870 0.198 0.000 1.123 410 L CA -0.695 54.264 54.840 0.198 0.000 0.900 410 L CB -0.328 41.871 42.059 0.233 0.000 1.146 410 L HN -0.181 8.064 8.230 0.256 0.138 0.484 411 A N 1.436 124.352 122.820 0.160 0.000 2.032 411 A HA -0.249 nan 4.320 nan 0.000 0.221 411 A C 1.248 178.946 177.584 0.190 0.000 1.165 411 A CA 2.994 55.129 52.037 0.163 0.000 0.645 411 A CB -0.902 18.160 19.000 0.102 0.000 0.807 411 A HN -0.439 7.620 8.150 0.144 0.177 0.453 412 G N -1.582 107.312 108.800 0.158 0.000 2.448 412 G HA2 -0.229 nan 3.960 nan 0.000 0.218 412 G HA3 -0.229 nan 3.960 nan 0.000 0.218 412 G C 0.061 175.058 174.900 0.163 0.000 1.135 412 G CA 0.155 45.338 45.100 0.139 0.000 0.784 412 G HN -0.005 8.342 8.290 0.146 0.030 0.543 413 A N 0.306 123.246 122.820 0.200 0.000 2.303 413 A HA 0.159 nan 4.320 nan 0.000 0.217 413 A C -1.179 176.560 177.584 0.258 0.000 1.205 413 A CA -0.824 51.349 52.037 0.227 0.000 0.875 413 A CB 0.928 20.054 19.000 0.210 0.000 0.910 413 A HN -0.259 7.870 8.150 0.206 0.145 0.501 414 Y N 0.950 121.321 120.300 0.118 0.000 2.526 414 Y HA -0.294 nan 4.550 nan 0.000 0.330 414 Y C 0.136 176.083 175.900 0.078 0.000 1.156 414 Y CA 0.211 58.365 58.100 0.089 0.000 1.419 414 Y CB 0.394 38.911 38.460 0.094 0.000 1.250 414 Y HN -0.480 7.899 8.280 0.353 0.113 0.540 415 T N 4.192 118.451 114.554 -0.490 0.000 3.000 415 T HA 0.249 nan 4.350 nan 0.000 0.248 415 T C 0.203 174.521 174.700 -0.638 0.000 1.034 415 T CA -0.137 61.721 62.100 -0.403 0.000 1.060 415 T CB 1.209 69.912 68.868 -0.275 0.000 0.983 415 T HN 0.917 8.758 8.240 -0.484 0.108 0.482 416 G N 2.893 110.995 108.800 -1.164 0.000 2.707 416 G HA2 -0.247 nan 3.960 nan 0.000 0.686 416 G HA3 -0.247 nan 3.960 nan 0.000 0.686 416 G C -2.743 171.974 174.900 -0.305 0.000 1.315 416 G CA -0.891 43.755 45.100 -0.756 0.000 0.832 416 G HN -0.707 6.708 8.290 -1.458 0.000 0.573 427 G N 0.577 109.279 108.800 -0.163 0.000 2.485 427 G HA2 -0.391 nan 3.960 nan 0.000 0.221 427 G HA3 -0.391 nan 3.960 nan 0.000 0.221 427 G C 0.622 175.498 174.900 -0.040 0.000 1.115 427 G CA 1.644 46.694 45.100 -0.085 0.000 0.751 427 G HN 0.260 8.441 8.290 -0.182 0.000 0.567 428 D N 0.994 121.371 120.400 -0.038 0.000 2.240 428 D HA -0.040 nan 4.640 nan 0.000 0.206 428 D C 1.445 177.751 176.300 0.011 0.000 0.963 428 D CA 0.924 54.918 54.000 -0.009 0.000 0.863 428 D CB -0.095 40.700 40.800 -0.008 0.000 0.973 428 D HN 0.074 8.377 8.370 -0.058 0.032 0.501 429 R N -0.706 119.800 120.500 0.010 0.000 2.127 429 R HA 0.029 nan 4.340 nan 0.000 0.217 429 R C 0.620 176.967 176.300 0.078 0.000 1.074 429 R CA 0.033 56.162 56.100 0.049 0.000 0.991 429 R CB -0.172 30.165 30.300 0.062 0.000 0.895 429 R HN -0.506 7.753 8.270 -0.017 0.000 0.450 430 A N 0.816 123.674 122.820 0.063 0.000 2.591 430 A HA -0.133 nan 4.320 nan 0.000 0.244 430 A C 0.223 177.864 177.584 0.095 0.000 1.031 430 A CA 0.710 52.807 52.037 0.100 0.000 0.767 430 A CB 0.418 19.458 19.000 0.066 0.000 0.942 430 A HN -0.144 8.016 8.150 0.017 0.000 0.514 431 V N -0.449 119.535 119.914 0.117 0.000 2.904 431 V HA 0.369 nan 4.120 nan 0.000 0.305 431 V C -0.387 175.767 176.094 0.101 0.000 1.067 431 V CA -2.773 59.595 62.300 0.113 0.000 1.044 431 V CB 1.341 33.252 31.823 0.148 0.000 1.050 431 V HN -0.131 8.141 8.190 0.136 0.000 0.475 432 D N 2.568 123.021 120.400 0.089 0.000 2.399 432 D HA 0.099 nan 4.640 nan 0.000 0.241 432 D C 0.610 176.949 176.300 0.064 0.000 1.133 432 D CA 1.026 55.064 54.000 0.062 0.000 0.890 432 D CB 1.918 42.752 40.800 0.058 0.000 1.201 432 D HN 0.092 8.516 8.370 0.090 0.000 0.432 433 A N 5.260 128.049 122.820 -0.053 0.000 1.908 433 A HA -0.337 nan 4.320 nan 0.000 0.218 433 A C 1.705 179.277 177.584 -0.020 0.000 1.181 433 A CA 3.672 55.592 52.037 -0.195 0.000 0.627 433 A CB -0.169 18.214 19.000 -1.028 0.000 0.818 433 A HN 0.299 8.391 8.150 -0.097 0.000 0.445 434 E N -1.788 118.441 120.200 0.048 0.000 2.110 434 E HA -0.294 nan 4.350 nan 0.000 0.193 434 E C 2.228 178.881 176.600 0.089 0.000 0.988 434 E CA 2.790 59.260 56.400 0.116 0.000 0.804 434 E CB -0.031 29.738 29.700 0.116 0.000 0.745 434 E HN -0.578 7.961 8.360 0.026 -0.164 0.458 435 L N -0.745 120.531 121.223 0.089 0.000 2.072 435 L HA -0.263 nan 4.340 nan 0.000 0.205 435 L C 1.286 178.197 176.870 0.069 0.000 1.079 435 L CA 2.763 57.645 54.840 0.070 0.000 0.752 435 L CB -0.319 41.788 42.059 0.080 0.000 0.906 435 L HN -0.851 7.346 8.230 0.092 0.088 0.436 436 F N 0.579 120.537 119.950 0.013 0.000 2.075 436 F HA -0.402 nan 4.527 nan 0.000 0.297 436 F C 1.410 177.226 175.800 0.027 0.000 1.113 436 F CA 3.971 61.979 58.000 0.014 0.000 1.218 436 F CB 0.046 39.069 39.000 0.039 0.000 0.984 436 F HN -0.295 8.170 8.300 0.274 0.000 0.472 437 L N -2.861 118.342 121.223 -0.032 0.000 2.191 437 L HA -0.486 nan 4.340 nan 0.000 0.212 437 L C 2.100 178.945 176.870 -0.042 0.000 1.103 437 L CA 2.997 57.818 54.840 -0.032 0.000 0.769 437 L CB -0.532 41.634 42.059 0.178 0.000 0.908 437 L HN 0.306 8.652 8.230 0.193 0.000 0.438 438 K N -0.419 119.956 120.400 -0.041 0.000 2.062 438 K HA -0.259 nan 4.320 nan 0.000 0.205 438 K C 2.036 178.568 176.600 -0.113 0.000 1.051 438 K CA 3.481 59.749 56.287 -0.031 0.000 0.941 438 K CB -0.079 32.412 32.500 -0.015 0.000 0.719 438 K HN -0.475 7.649 8.250 -0.019 0.114 0.440 439 T N 3.121 117.550 114.554 -0.209 0.000 2.788 439 T HA -0.257 nan 4.350 nan 0.000 0.268 439 T C 2.225 176.738 174.700 -0.311 0.000 1.044 439 T CA 4.751 66.669 62.100 -0.304 0.000 1.139 439 T CB -0.618 68.035 68.868 -0.358 0.000 0.867 439 T HN -0.199 7.925 8.240 -0.193 0.000 0.454 440 L N 0.474 121.440 121.223 -0.427 0.000 2.027 440 L HA -0.331 nan 4.340 nan 0.000 0.206 440 L C 1.047 177.716 176.870 -0.334 0.000 1.074 440 L CA 3.294 57.877 54.840 -0.429 0.000 0.745 440 L CB -0.463 41.284 42.059 -0.520 0.000 0.898 440 L HN 0.233 8.150 8.230 -0.522 0.000 0.433 441 A N -1.971 120.769 122.820 -0.133 0.000 1.933 441 A HA -0.396 nan 4.320 nan 0.000 0.218 441 A C 2.245 179.783 177.584 -0.076 0.000 1.175 441 A CA 3.191 55.238 52.037 0.016 0.000 0.628 441 A CB -0.877 18.291 19.000 0.281 0.000 0.814 441 A HN -0.414 7.693 8.150 -0.072 0.000 0.444 442 E N -1.979 118.171 120.200 -0.082 0.000 2.107 442 E HA -0.302 nan 4.350 nan 0.000 0.191 442 E C 2.739 179.277 176.600 -0.105 0.000 0.982 442 E CA 2.483 58.843 56.400 -0.065 0.000 0.809 442 E CB -0.064 29.610 29.700 -0.043 0.000 0.756 442 E HN -0.007 8.297 8.360 -0.093 0.000 0.459 443 G N -0.192 108.528 108.800 -0.133 0.000 2.422 443 G HA2 -0.272 nan 3.960 nan 0.000 0.218 443 G HA3 -0.272 nan 3.960 nan 0.000 0.218 443 G C 1.320 176.042 174.900 -0.296 0.000 1.146 443 G CA 2.105 47.131 45.100 -0.123 0.000 0.769 443 G HN 0.007 8.202 8.290 -0.157 0.000 0.547 444 V N 2.773 122.475 119.914 -0.353 0.000 2.358 444 V HA -0.346 nan 4.120 nan 0.000 0.246 444 V C 2.015 177.990 176.094 -0.199 0.000 1.047 444 V CA 3.707 65.772 62.300 -0.393 0.000 1.035 444 V CB -0.925 30.487 31.823 -0.685 0.000 0.658 444 V HN -0.114 7.851 8.190 -0.375 0.000 0.452 445 A N -0.805 121.926 122.820 -0.148 0.000 1.908 445 A HA -0.373 nan 4.320 nan 0.000 0.218 445 A C 2.143 179.653 177.584 -0.123 0.000 1.181 445 A CA 3.349 55.343 52.037 -0.072 0.000 0.627 445 A CB -0.659 18.325 19.000 -0.027 0.000 0.818 445 A HN -0.364 7.690 8.150 -0.160 0.000 0.445 446 M N -2.231 117.236 119.600 -0.223 0.000 2.254 446 M HA -0.355 nan 4.480 nan 0.000 0.265 446 M C 2.053 178.042 176.300 -0.518 0.000 1.066 446 M CA 3.572 58.673 55.300 -0.332 0.000 1.123 446 M CB 0.122 32.520 32.600 -0.337 0.000 1.388 446 M HN -0.170 7.986 8.290 -0.223 0.000 0.425 447 F N 0.897 120.378 119.950 -0.782 0.000 2.134 447 F HA -0.465 nan 4.527 nan 0.000 0.299 447 F C 1.368 176.998 175.800 -0.283 0.000 1.097 447 F CA 4.236 61.873 58.000 -0.605 0.000 1.264 447 F CB 0.276 39.009 39.000 -0.445 0.000 1.001 447 F HN 0.003 7.949 8.300 -0.450 0.085 0.479 448 N N -0.340 118.372 118.700 0.020 0.000 2.171 448 N HA -0.299 nan 4.740 nan 0.000 0.184 448 N C 2.036 177.466 175.510 -0.132 0.000 1.021 448 N CA 2.981 56.048 53.050 0.028 0.000 0.854 448 N CB -0.476 38.058 38.487 0.078 0.000 0.994 448 N HN -0.151 8.256 8.380 0.044 0.000 0.426 449 A N -1.461 121.271 122.820 -0.147 0.000 2.167 449 A HA -0.015 nan 4.320 nan 0.000 0.214 449 A C -0.209 177.257 177.584 -0.197 0.000 1.151 449 A CA 0.162 52.115 52.037 -0.140 0.000 0.735 449 A CB -0.034 18.912 19.000 -0.091 0.000 0.802 449 A HN -0.445 7.623 8.150 -0.137 0.000 0.467 450 R N 1.401 121.731 120.500 -0.283 0.000 2.446 450 R HA -0.135 nan 4.340 nan 0.000 0.314 450 R C -0.501 175.600 176.300 -0.332 0.000 1.003 450 R CA 0.242 56.179 56.100 -0.273 0.000 1.018 450 R CB 0.374 30.504 30.300 -0.283 0.000 0.945 450 R HN -0.766 7.264 8.270 -0.330 0.042 0.419 451 T N -1.339 113.085 114.554 -0.217 0.000 2.788 451 T HA 0.096 nan 4.350 nan 0.000 0.280 451 T C 0.583 175.168 174.700 -0.192 0.000 0.984 451 T CA -0.864 61.115 62.100 -0.202 0.000 0.972 451 T CB 0.564 69.358 68.868 -0.125 0.000 1.039 451 T HN -0.093 8.053 8.240 -0.158 0.000 0.530 452 G N 0.516 109.219 108.800 -0.161 0.000 2.137 452 G HA2 -0.365 nan 3.960 nan 0.000 0.237 452 G HA3 -0.365 nan 3.960 nan 0.000 0.237 452 G C 0.148 174.960 174.900 -0.147 0.000 1.002 452 G CA 0.160 45.186 45.100 -0.123 0.000 0.702 452 G HN 0.268 8.346 8.290 -0.149 0.123 0.515 453 R N -0.127 120.224 120.500 -0.248 0.000 2.449 453 R HA -0.102 nan 4.340 nan 0.000 0.296 453 R C -0.712 175.504 176.300 -0.140 0.000 1.047 453 R CA -0.814 55.094 56.100 -0.319 0.000 1.018 453 R CB 0.121 30.059 30.300 -0.603 0.000 0.962 453 R HN -0.521 7.551 8.270 -0.281 0.029 0.428 454 E N 4.233 124.436 120.200 0.005 0.000 1.979 454 E HA 0.059 nan 4.350 nan 0.000 0.285 454 E C -1.181 175.520 176.600 0.169 0.000 1.188 454 E CA -0.314 56.156 56.400 0.117 0.000 1.214 454 E CB -1.252 28.561 29.700 0.187 0.000 1.210 454 E HN 0.388 8.802 8.360 0.090 0.000 0.477 455 T N -1.797 112.785 114.554 0.047 0.000 2.865 455 T HA 0.237 nan 4.350 nan 0.000 0.294 455 T C -0.324 174.399 174.700 0.038 0.000 1.119 455 T CA -1.801 60.338 62.100 0.066 0.000 1.007 455 T CB 3.223 72.079 68.868 -0.019 0.000 1.225 455 T HN -0.514 7.673 8.240 -0.008 0.048 0.515 456 E N 1.973 122.198 120.200 0.041 0.000 2.058 456 E HA -0.307 nan 4.350 nan 0.000 0.194 456 E C 1.332 177.941 176.600 0.015 0.000 0.997 456 E CA 3.176 59.593 56.400 0.029 0.000 0.801 456 E CB -0.289 29.429 29.700 0.031 0.000 0.746 456 E HN 0.577 8.970 8.360 0.054 0.000 0.450 457 M N -2.215 117.389 119.600 0.007 0.000 2.108 457 M HA -0.101 nan 4.480 nan 0.000 0.261 457 M C 2.189 178.492 176.300 0.005 0.000 1.066 457 M CA 2.330 57.633 55.300 0.005 0.000 1.107 457 M CB -0.187 32.411 32.600 -0.003 0.000 1.356 457 M HN -0.193 8.099 8.290 0.003 0.000 0.406 458 C N -3.772 115.528 119.300 -0.000 0.000 2.533 458 C HA 0.058 nan 4.460 nan 0.000 0.272 458 C C 0.949 175.924 174.990 -0.026 0.000 1.371 458 C CA 1.047 60.051 59.018 -0.022 0.000 1.758 458 C CB -0.002 27.702 27.740 -0.060 0.000 1.972 458 C HN -0.439 7.792 8.230 0.001 0.000 0.522 459 G N 0.497 109.290 108.800 -0.011 0.000 2.341 459 G HA2 -0.445 nan 3.960 nan 0.000 0.292 459 G HA3 -0.445 nan 3.960 nan 0.000 0.292 459 G C 0.242 175.134 174.900 -0.013 0.000 1.021 459 G CA 0.836 45.933 45.100 -0.005 0.000 0.905 459 G HN 0.105 8.393 8.290 -0.003 0.000 0.508 460 G N -2.475 106.311 108.800 -0.023 0.000 2.196 460 G HA2 -0.428 nan 3.960 nan 0.000 0.268 460 G HA3 -0.428 nan 3.960 nan 0.000 0.268 460 G C -0.081 174.791 174.900 -0.047 0.000 0.975 460 G CA 0.459 45.541 45.100 -0.029 0.000 0.648 460 G HN -0.003 8.256 8.290 -0.026 0.015 0.538 461 K N -0.518 119.849 120.400 -0.053 0.000 2.309 461 K HA 0.163 nan 4.320 nan 0.000 0.210 461 K C 0.327 176.880 176.600 -0.079 0.000 1.114 461 K CA 0.997 57.250 56.287 -0.056 0.000 0.912 461 K CB 1.506 33.984 32.500 -0.037 0.000 1.198 461 K HN -0.097 7.932 8.250 -0.049 0.192 0.471 462 L N -1.011 120.165 121.223 -0.078 0.000 2.475 462 L HA 0.145 nan 4.340 nan 0.000 0.253 462 L C -0.787 175.983 176.870 -0.167 0.000 1.198 462 L CA -0.977 53.809 54.840 -0.090 0.000 0.814 462 L CB 0.549 42.580 42.059 -0.047 0.000 1.134 462 L HN -0.335 7.859 8.230 -0.061 0.000 0.478 463 S N -1.960 113.640 115.700 -0.167 0.000 2.722 463 S HA 0.504 nan 4.470 nan 0.000 0.292 463 S C 1.599 176.110 174.600 -0.149 0.000 1.135 463 S CA -1.166 56.859 58.200 -0.292 0.000 1.003 463 S CB 2.420 65.486 63.200 -0.225 0.000 1.067 463 S HN 0.084 8.657 8.310 -0.104 -0.326 0.546 464 F N 0.867 120.708 119.950 -0.181 0.000 2.216 464 F HA -0.303 nan 4.527 nan 0.000 0.300 464 F C 2.043 177.820 175.800 -0.038 0.000 1.085 464 F CA 1.947 59.864 58.000 -0.138 0.000 1.326 464 F CB -0.987 37.901 39.000 -0.186 0.000 1.027 464 F HN 0.320 8.227 8.300 -0.655 0.000 0.497 465 D N -0.683 119.792 120.400 0.125 0.000 2.097 465 D HA -0.278 nan 4.640 nan 0.000 0.195 465 D C 2.418 178.799 176.300 0.135 0.000 0.989 465 D CA 3.727 57.792 54.000 0.109 0.000 0.827 465 D CB -0.630 40.196 40.800 0.043 0.000 0.966 465 D HN -0.350 8.027 8.370 0.043 0.018 0.456 466 D N -0.108 120.336 120.400 0.073 0.000 2.092 466 D HA -0.257 nan 4.640 nan 0.000 0.193 466 D C 2.608 178.955 176.300 0.079 0.000 0.994 466 D CA 3.257 57.292 54.000 0.058 0.000 0.828 466 D CB 0.002 40.809 40.800 0.012 0.000 0.963 466 D HN -0.550 7.839 8.370 0.031 0.000 0.450 467 V N -3.807 116.160 119.914 0.088 0.000 2.515 467 V HA -0.256 nan 4.120 nan 0.000 0.250 467 V C 1.515 177.663 176.094 0.089 0.000 1.058 467 V CA 3.365 65.710 62.300 0.075 0.000 1.064 467 V CB -1.099 30.766 31.823 0.070 0.000 0.675 467 V HN -0.429 7.814 8.190 0.088 0.000 0.461 468 F N 2.315 122.268 119.950 0.006 0.000 2.146 468 F HA -0.390 nan 4.527 nan 0.000 0.298 468 F C 1.316 177.138 175.800 0.035 0.000 1.096 468 F CA 4.448 62.438 58.000 -0.016 0.000 1.275 468 F CB 0.485 39.441 39.000 -0.074 0.000 1.008 468 F HN -0.028 8.358 8.300 0.281 0.083 0.480 469 E N -0.574 119.740 120.200 0.190 0.000 2.150 469 E HA -0.340 nan 4.350 nan 0.000 0.193 469 E C 2.568 179.198 176.600 0.049 0.000 0.985 469 E CA 2.659 59.144 56.400 0.141 0.000 0.814 469 E CB -0.467 29.329 29.700 0.161 0.000 0.752 469 E HN -0.032 8.483 8.360 0.259 0.000 0.466 470 R N -1.206 119.306 120.500 0.021 0.000 2.062 470 R HA -0.239 nan 4.340 nan 0.000 0.231 470 R C 1.902 178.176 176.300 -0.044 0.000 1.136 470 R CA 2.917 59.014 56.100 -0.004 0.000 0.948 470 R CB 0.076 30.378 30.300 0.003 0.000 0.845 470 R HN -0.445 7.835 8.270 0.041 0.014 0.430 471 E N -3.724 116.425 120.200 -0.084 0.000 2.158 471 E HA -0.165 nan 4.350 nan 0.000 0.191 471 E C 2.419 178.914 176.600 -0.174 0.000 0.982 471 E CA 1.867 58.198 56.400 -0.114 0.000 0.823 471 E CB 0.153 29.779 29.700 -0.122 0.000 0.766 471 E HN -0.212 8.100 8.360 -0.080 0.000 0.468 472 Y N 1.931 121.958 120.300 -0.455 0.000 2.274 472 Y HA -0.382 nan 4.550 nan 0.000 0.290 472 Y C 0.786 176.547 175.900 -0.233 0.000 1.145 472 Y CA 3.012 60.812 58.100 -0.501 0.000 1.203 472 Y CB -0.106 37.852 38.460 -0.836 0.000 0.984 472 Y HN 0.384 8.388 8.280 -0.285 0.105 0.533 473 A N -2.958 119.753 122.820 -0.182 0.000 2.168 473 A HA -0.119 nan 4.320 nan 0.000 0.215 473 A C 0.498 177.974 177.584 -0.180 0.000 1.152 473 A CA 1.759 53.686 52.037 -0.183 0.000 0.716 473 A CB -0.663 18.299 19.000 -0.064 0.000 0.794 473 A HN -0.427 7.661 8.150 -0.079 0.014 0.465 474 R N -4.069 116.332 120.500 -0.164 0.000 2.552 474 R HA 0.213 nan 4.340 nan 0.000 0.314 474 R C -0.890 175.337 176.300 -0.122 0.000 1.041 474 R CA -0.626 55.405 56.100 -0.115 0.000 1.076 474 R CB 0.361 30.622 30.300 -0.066 0.000 1.290 474 R HN -0.508 7.464 8.270 -0.168 0.197 0.563 475 T N 0.157 114.587 114.554 -0.208 0.000 2.908 475 T HA 0.241 nan 4.350 nan 0.000 0.290 475 T C -1.094 173.484 174.700 -0.204 0.000 1.034 475 T CA -1.261 60.730 62.100 -0.182 0.000 1.010 475 T CB 2.064 70.806 68.868 -0.210 0.000 1.068 475 T HN -0.631 7.355 8.240 -0.303 0.072 0.481 476 I N 6.456 126.951 120.570 -0.125 0.000 2.330 476 I HA 0.300 nan 4.170 nan 0.000 0.286 476 I C -1.670 174.386 176.117 -0.102 0.000 1.025 476 I CA -0.734 60.501 61.300 -0.108 0.000 1.197 476 I CB 0.751 38.715 38.000 -0.059 0.000 1.358 476 I HN 0.287 8.448 8.210 -0.082 0.000 0.467 477 V N 1.788 121.628 119.914 -0.123 0.000 2.960 477 V HA 0.794 nan 4.120 nan 0.000 0.315 477 V C -1.553 174.495 176.094 -0.076 0.000 1.087 477 V CA -3.202 59.040 62.300 -0.098 0.000 0.982 477 V CB 2.474 34.258 31.823 -0.064 0.000 1.039 477 V HN 0.030 8.130 8.190 -0.150 0.000 0.437 478 R N 0.521 120.976 120.500 -0.075 0.000 2.670 478 R HA 0.465 nan 4.340 nan 0.000 0.289 478 R C -0.554 175.709 176.300 -0.062 0.000 0.965 478 R CA -1.441 54.623 56.100 -0.060 0.000 0.899 478 R CB 2.543 32.811 30.300 -0.052 0.000 1.173 478 R HN 0.754 8.841 8.270 -0.097 0.125 0.456 479 K N 2.665 123.035 120.400 -0.051 0.000 2.218 479 K HA 0.208 nan 4.320 nan 0.000 0.276 479 K C -1.383 175.176 176.600 -0.069 0.000 1.022 479 K CA -2.846 53.407 56.287 -0.057 0.000 0.946 479 K CB -0.770 31.703 32.500 -0.046 0.000 1.000 479 K HN 0.411 8.635 8.250 -0.044 0.000 0.468 480 P HA 0.156 nan 4.420 nan 0.000 0.279 480 P C -0.668 176.578 177.300 -0.091 0.000 1.239 480 P CA -0.585 62.458 63.100 -0.094 0.000 0.789 480 P CB 0.922 32.547 31.700 -0.124 0.000 0.933 481 T N 0.529 115.033 114.554 -0.083 0.000 2.766 481 T HA 0.023 nan 4.350 nan 0.000 0.295 481 T C 1.960 176.587 174.700 -0.121 0.000 1.024 481 T CA -0.592 61.456 62.100 -0.088 0.000 1.018 481 T CB 1.427 70.251 68.868 -0.073 0.000 1.002 481 T HN 0.577 9.208 8.240 -0.073 -0.435 0.532 482 E N 0.800 120.915 120.200 -0.141 0.000 2.085 482 E HA -0.321 nan 4.350 nan 0.000 0.194 482 E C 2.460 178.913 176.600 -0.245 0.000 0.994 482 E CA 3.553 59.829 56.400 -0.207 0.000 0.801 482 E CB -0.524 29.039 29.700 -0.228 0.000 0.743 482 E HN 0.567 8.855 8.360 -0.120 0.000 0.453 483 E N -0.943 119.139 120.200 -0.198 0.000 2.038 483 E HA -0.279 nan 4.350 nan 0.000 0.195 483 E C 2.255 178.778 176.600 -0.128 0.000 1.000 483 E CA 2.874 59.178 56.400 -0.161 0.000 0.803 483 E CB -0.638 29.010 29.700 -0.087 0.000 0.750 483 E HN 0.256 8.518 8.360 -0.164 0.000 0.448 484 Q N -1.419 118.317 119.800 -0.107 0.000 2.045 484 Q HA -0.414 nan 4.340 nan 0.000 0.206 484 Q C 2.741 178.667 176.000 -0.123 0.000 0.991 484 Q CA 3.056 58.804 55.803 -0.092 0.000 0.851 484 Q CB -0.010 28.681 28.738 -0.078 0.000 0.911 484 Q HN -0.620 7.589 8.270 -0.102 0.000 0.418 485 K N -1.564 118.743 120.400 -0.156 0.000 2.103 485 K HA -0.323 nan 4.320 nan 0.000 0.207 485 K C 3.300 179.778 176.600 -0.203 0.000 1.048 485 K CA 3.053 59.232 56.287 -0.180 0.000 0.930 485 K CB -0.286 32.098 32.500 -0.193 0.000 0.716 485 K HN -0.296 7.861 8.250 -0.156 0.000 0.444 486 R N -0.835 119.517 120.500 -0.246 0.000 2.148 486 R HA -0.219 nan 4.340 nan 0.000 0.223 486 R C 2.850 179.045 176.300 -0.175 0.000 1.088 486 R CA 2.560 58.502 56.100 -0.263 0.000 0.985 486 R CB -0.133 29.989 30.300 -0.296 0.000 0.880 486 R HN -0.032 7.988 8.270 -0.248 0.101 0.451 487 M N -0.727 118.787 119.600 -0.143 0.000 2.374 487 M HA -0.160 nan 4.480 nan 0.000 0.264 487 M C 0.990 177.233 176.300 -0.097 0.000 1.067 487 M CA 1.301 56.527 55.300 -0.124 0.000 1.103 487 M CB -0.720 31.831 32.600 -0.082 0.000 1.402 487 M HN 0.041 8.153 8.290 -0.135 0.098 0.444 488 L N -2.983 118.183 121.223 -0.094 0.000 2.492 488 L HA -0.072 nan 4.340 nan 0.000 0.223 488 L C -0.004 176.821 176.870 -0.075 0.000 1.132 488 L CA -0.101 54.701 54.840 -0.063 0.000 0.850 488 L CB -0.146 41.878 42.059 -0.060 0.000 0.966 488 L HN -0.778 7.346 8.230 -0.113 0.038 0.454 489 L N -1.408 119.746 121.223 -0.114 0.000 2.464 489 L HA -0.023 nan 4.340 nan 0.000 0.264 489 L C -0.662 176.090 176.870 -0.196 0.000 1.199 489 L CA -0.418 54.329 54.840 -0.155 0.000 0.818 489 L CB 0.509 42.504 42.059 -0.107 0.000 1.102 489 L HN -0.762 7.216 8.230 -0.125 0.178 0.473 490 L N 0.287 121.279 121.223 -0.385 0.000 2.397 490 L HA 0.164 nan 4.340 nan 0.000 0.271 490 L C -1.750 175.034 176.870 -0.144 0.000 1.148 490 L CA -1.756 52.889 54.840 -0.325 0.000 0.825 490 L CB -0.622 41.120 42.059 -0.528 0.000 1.117 490 L HN 0.032 7.916 8.230 -0.577 0.000 0.456 491 P HA 0.438 nan 4.420 nan 0.000 0.301 491 P C -2.079 175.399 177.300 0.296 0.000 1.348 491 P CA -1.260 61.924 63.100 0.140 0.000 0.826 491 P CB 0.426 32.148 31.700 0.038 0.000 0.945 492 A N 5.104 128.146 122.820 0.370 0.000 2.293 492 A HA 0.346 nan 4.320 nan 0.000 0.302 492 A C -0.469 177.219 177.584 0.175 0.000 1.119 492 A CA -1.896 50.357 52.037 0.359 0.000 0.823 492 A CB 1.430 20.575 19.000 0.242 0.000 1.097 492 A HN 0.921 9.271 8.150 0.334 0.000 0.491 493 E N 0.870 121.171 120.200 0.168 0.000 2.415 493 E HA -0.235 nan 4.350 nan 0.000 0.262 493 E C 0.059 176.680 176.600 0.035 0.000 1.038 493 E CA 0.034 56.490 56.400 0.094 0.000 0.921 493 E CB 0.704 30.464 29.700 0.099 0.000 0.950 493 E HN -0.062 8.441 8.360 0.238 0.000 0.438 494 A N 3.149 125.975 122.820 0.010 0.000 2.584 494 A HA 0.001 nan 4.320 nan 0.000 0.239 494 A C -0.404 177.153 177.584 -0.046 0.000 1.043 494 A CA 0.970 52.987 52.037 -0.033 0.000 0.756 494 A CB 0.148 19.137 19.000 -0.019 0.000 0.963 494 A HN 0.230 8.394 8.150 0.025 0.000 0.511 495 V N -0.984 118.864 119.914 -0.109 0.000 2.815 495 V HA 0.356 nan 4.120 nan 0.000 0.314 495 V C -1.631 174.422 176.094 -0.069 0.000 1.064 495 V CA -2.620 59.632 62.300 -0.080 0.000 0.952 495 V CB 2.055 33.815 31.823 -0.105 0.000 1.020 495 V HN 0.409 8.493 8.190 -0.177 0.000 0.439 496 N N 0.694 119.397 118.700 0.005 0.000 2.530 496 N HA 0.371 nan 4.740 nan 0.000 0.277 496 N C -0.510 175.048 175.510 0.080 0.000 1.168 496 N CA 0.864 53.930 53.050 0.026 0.000 0.979 496 N CB 1.355 39.866 38.487 0.040 0.000 1.141 496 N HN 0.059 8.457 8.380 0.030 0.000 0.459 497 V N 2.724 122.680 119.914 0.071 0.000 2.398 497 V HA 0.326 nan 4.120 nan 0.000 0.286 497 V C -0.466 175.688 176.094 0.099 0.000 1.026 497 V CA -1.348 61.032 62.300 0.133 0.000 0.868 497 V CB 0.713 32.595 31.823 0.098 0.000 0.982 497 V HN 0.406 8.509 8.190 0.036 0.109 0.443 498 S N 8.748 124.515 115.700 0.112 0.000 2.626 498 S HA 0.262 nan 4.470 nan 0.000 0.257 498 S C 1.118 175.759 174.600 0.068 0.000 1.288 498 S CA -0.367 57.877 58.200 0.074 0.000 0.980 498 S CB 1.598 64.836 63.200 0.063 0.000 0.975 498 S HN 0.530 8.929 8.310 0.147 0.000 0.577 499 R N 0.021 120.550 120.500 0.049 0.000 2.148 499 R HA -0.181 nan 4.340 nan 0.000 0.227 499 R C 0.959 177.294 176.300 0.059 0.000 1.103 499 R CA 2.614 58.740 56.100 0.044 0.000 0.983 499 R CB -0.063 30.254 30.300 0.029 0.000 0.874 499 R HN 0.586 8.880 8.270 0.040 0.000 0.451 500 K N -3.566 116.874 120.400 0.068 0.000 2.439 500 K HA -0.066 nan 4.320 nan 0.000 0.197 500 K C 0.277 176.993 176.600 0.193 0.000 1.041 500 K CA -0.141 56.203 56.287 0.094 0.000 0.970 500 K CB 0.112 32.637 32.500 0.042 0.000 0.773 500 K HN -0.567 7.681 8.250 0.057 0.036 0.479 501 G N -0.362 108.537 108.800 0.166 0.000 2.171 501 G HA2 -0.364 nan 3.960 nan 0.000 0.238 501 G HA3 -0.364 nan 3.960 nan 0.000 0.238 501 G C -1.581 173.482 174.900 0.271 0.000 1.039 501 G CA 0.165 45.377 45.100 0.185 0.000 0.759 501 G HN -0.300 7.888 8.290 0.123 0.176 0.501 502 E N -1.709 118.626 120.200 0.225 0.000 2.312 502 E HA 1.006 nan 4.350 nan 0.000 0.267 502 E C -1.865 174.836 176.600 0.167 0.000 0.894 502 E CA -2.307 54.173 56.400 0.133 0.000 0.773 502 E CB 3.849 33.575 29.700 0.043 0.000 1.241 502 E HN -0.872 7.596 8.360 0.180 0.000 0.432 503 F N -2.354 117.655 119.950 0.100 0.000 2.685 503 F HA 0.774 nan 4.527 nan 0.000 0.315 503 F C -2.009 173.854 175.800 0.104 0.000 1.126 503 F CA -1.862 56.179 58.000 0.069 0.000 0.950 503 F CB 2.619 41.639 39.000 0.033 0.000 1.360 503 F HN 0.247 8.206 8.300 -0.567 0.000 0.469 504 T N 0.007 114.726 114.554 0.274 0.000 2.893 504 T HA 0.748 nan 4.350 nan 0.000 0.291 504 T C -0.856 173.962 174.700 0.196 0.000 1.028 504 T CA -0.388 61.808 62.100 0.160 0.000 0.995 504 T CB 2.011 70.919 68.868 0.067 0.000 1.051 504 T HN 0.224 8.665 8.240 0.335 0.000 0.470 505 L N 3.943 125.254 121.223 0.146 0.000 2.376 505 L HA 0.374 nan 4.340 nan 0.000 0.275 505 L C -1.570 175.344 176.870 0.073 0.000 0.987 505 L CA -0.743 54.095 54.840 -0.003 0.000 0.828 505 L CB 3.467 45.394 42.059 -0.221 0.000 1.249 505 L HN 0.927 9.248 8.230 0.152 0.000 0.409 506 K N 4.037 124.515 120.400 0.130 0.000 2.231 506 K HA 0.184 nan 4.320 nan 0.000 0.275 506 K C -1.054 175.723 176.600 0.294 0.000 1.105 506 K CA -0.610 55.778 56.287 0.168 0.000 0.931 506 K CB -0.396 32.189 32.500 0.141 0.000 1.296 506 K HN 0.256 8.585 8.250 0.131 0.000 0.446 507 V N 4.547 124.621 119.914 0.267 0.000 2.686 507 V HA 0.176 nan 4.120 nan 0.000 0.295 507 V C -0.175 176.047 176.094 0.215 0.000 1.055 507 V CA 0.411 62.903 62.300 0.321 0.000 1.050 507 V CB 0.189 32.160 31.823 0.247 0.000 0.984 507 V HN 0.217 8.516 8.190 0.182 0.000 0.482 508 G N 2.526 111.444 108.800 0.197 0.000 2.512 508 G HA2 0.075 nan 3.960 nan 0.000 0.186 508 G HA3 0.075 nan 3.960 nan 0.000 0.186 508 G C -1.482 173.515 174.900 0.163 0.000 1.189 508 G CA 0.756 45.951 45.100 0.159 0.000 0.994 508 G HN -0.155 8.255 8.290 0.200 0.000 0.506 509 G N 1.048 109.918 108.800 0.117 0.000 2.620 509 G HA2 -0.352 nan 3.960 nan 0.000 0.315 509 G HA3 -0.352 nan 3.960 nan 0.000 0.315 509 G C 0.004 174.998 174.900 0.156 0.000 1.179 509 G CA 1.305 46.459 45.100 0.090 0.000 0.971 509 G HN 0.048 8.398 8.290 0.100 0.000 0.544 510 S N 3.533 119.357 115.700 0.206 0.000 2.527 510 S HA -0.058 nan 4.470 nan 0.000 0.222 510 S C 0.383 175.303 174.600 0.533 0.000 0.985 510 S CA 1.715 60.111 58.200 0.327 0.000 0.921 510 S CB 1.069 64.436 63.200 0.278 0.000 0.772 510 S HN -0.173 8.240 8.310 0.171 0.000 0.529 511 L N -0.537 120.948 121.223 0.436 0.000 2.387 511 L HA 0.165 nan 4.340 nan 0.000 0.266 511 L C -0.158 176.874 176.870 0.270 0.000 1.059 511 L CA -1.291 53.773 54.840 0.374 0.000 0.801 511 L CB 1.512 43.746 42.059 0.292 0.000 1.223 511 L HN -0.574 7.741 8.230 0.376 0.141 0.456 512 K N 0.971 121.494 120.400 0.206 0.000 2.451 512 K HA -0.094 nan 4.320 nan 0.000 0.280 512 K C -0.447 176.228 176.600 0.125 0.000 1.020 512 K CA 0.203 56.580 56.287 0.151 0.000 1.008 512 K CB 0.416 32.968 32.500 0.088 0.000 0.917 512 K HN -0.004 8.347 8.250 0.169 0.000 0.478 513 G N 3.030 111.898 108.800 0.114 0.000 2.432 513 G HA2 0.009 nan 3.960 nan 0.000 0.239 513 G HA3 0.009 nan 3.960 nan 0.000 0.239 513 G C -1.836 173.110 174.900 0.076 0.000 1.291 513 G CA 0.098 45.258 45.100 0.100 0.000 0.863 513 G HN 0.187 8.547 8.290 0.116 0.000 0.560 514 A N 2.397 125.264 122.820 0.078 0.000 2.590 514 A HA 0.119 nan 4.320 nan 0.000 0.294 514 A C -2.903 174.712 177.584 0.051 0.000 1.046 514 A CA 0.068 52.134 52.037 0.048 0.000 0.684 514 A CB 2.627 21.648 19.000 0.035 0.000 1.279 514 A HN -0.060 8.150 8.150 0.100 0.000 0.415 515 K N 0.388 120.797 120.400 0.015 0.000 2.423 515 K HA 0.248 nan 4.320 nan 0.000 0.234 515 K C -1.438 175.131 176.600 -0.051 0.000 1.051 515 K CA -1.182 55.110 56.287 0.007 0.000 1.021 515 K CB 0.461 32.962 32.500 0.002 0.000 1.474 515 K HN 0.269 8.518 8.250 -0.002 0.000 0.474 516 N N 5.703 124.364 118.700 -0.064 0.000 2.488 516 N HA 0.103 nan 4.740 nan 0.000 0.274 516 N C -1.716 173.596 175.510 -0.330 0.000 1.111 516 N CA -0.268 52.637 53.050 -0.242 0.000 0.974 516 N CB 1.347 39.684 38.487 -0.250 0.000 1.089 516 N HN 0.009 8.393 8.380 0.006 0.000 0.465 517 V N 3.471 123.091 119.914 -0.490 0.000 2.409 517 V HA 0.611 nan 4.120 nan 0.000 0.291 517 V C -1.301 174.406 176.094 -0.645 0.000 1.020 517 V CA -0.696 61.355 62.300 -0.414 0.000 0.848 517 V CB 1.217 32.888 31.823 -0.253 0.000 0.990 517 V HN 0.457 8.348 8.190 -0.498 0.000 0.430 518 Y N 5.767 125.709 120.300 -0.596 0.000 2.534 518 Y HA 0.835 nan 4.550 nan 0.000 0.329 518 Y C -1.756 173.864 175.900 -0.468 0.000 1.154 518 Y CA -2.556 55.172 58.100 -0.620 0.000 1.192 518 Y CB 2.787 40.720 38.460 -0.878 0.000 1.275 518 Y HN 0.846 8.809 8.280 -0.529 0.000 0.491 519 Y N 0.249 120.429 120.300 -0.199 0.000 2.609 519 Y HA 0.387 nan 4.550 nan 0.000 0.336 519 Y C -2.950 172.933 175.900 -0.028 0.000 1.129 519 Y CA -1.022 57.011 58.100 -0.111 0.000 1.040 519 Y CB 4.236 42.632 38.460 -0.105 0.000 1.310 519 Y HN 0.122 8.442 8.280 0.066 0.000 0.460 520 N N 3.012 121.220 118.700 -0.821 0.000 2.827 520 N HA 0.165 nan 4.740 nan 0.000 0.248 520 N C -0.481 174.574 175.510 -0.759 0.000 1.074 520 N CA 0.548 53.146 53.050 -0.753 0.000 1.042 520 N CB 2.250 40.563 38.487 -0.290 0.000 1.684 520 N HN -0.104 7.829 8.380 -0.744 0.000 0.542 521 M N 5.349 124.555 119.600 -0.656 0.000 2.108 521 M HA -0.361 nan 4.480 nan 0.000 0.261 521 M C 0.313 176.511 176.300 -0.170 0.000 1.066 521 M CA 3.388 58.505 55.300 -0.305 0.000 1.107 521 M CB 0.191 32.696 32.600 -0.158 0.000 1.356 521 M HN 0.613 8.517 8.290 -0.642 0.000 0.406 522 A N -1.517 121.199 122.820 -0.173 0.000 2.076 522 A HA -0.237 nan 4.320 nan 0.000 0.220 522 A C 1.261 178.779 177.584 -0.110 0.000 1.160 522 A CA 2.571 54.531 52.037 -0.128 0.000 0.653 522 A CB -0.884 18.028 19.000 -0.145 0.000 0.801 522 A HN 0.007 8.316 8.150 -0.209 -0.284 0.455 523 L N -3.991 117.166 121.223 -0.111 0.000 2.156 523 L HA -0.215 nan 4.340 nan 0.000 0.208 523 L C 1.669 178.529 176.870 -0.017 0.000 1.095 523 L CA 2.040 56.847 54.840 -0.054 0.000 0.770 523 L CB 0.356 42.415 42.059 0.000 0.000 0.914 523 L HN -0.540 7.430 8.230 -0.157 0.165 0.439 524 M N -3.427 116.168 119.600 -0.008 0.000 2.299 524 M HA -0.032 nan 4.480 nan 0.000 0.264 524 M C 1.430 177.731 176.300 0.001 0.000 1.095 524 M CA 2.788 58.100 55.300 0.019 0.000 1.165 524 M CB 0.786 33.419 32.600 0.054 0.000 1.349 524 M HN -0.449 7.720 8.290 -0.033 0.101 0.446 525 N N 1.417 120.109 118.700 -0.014 0.000 3.111 525 N HA -0.080 nan 4.740 nan 0.000 0.302 525 N C -1.515 173.977 175.510 -0.030 0.000 1.317 525 N CA 0.117 53.156 53.050 -0.018 0.000 1.151 525 N CB -0.802 37.672 38.487 -0.021 0.000 1.456 525 N HN -0.286 8.079 8.380 -0.024 0.000 0.547 526 A N -0.568 122.235 122.820 -0.028 0.000 2.483 526 A HA 0.163 nan 4.320 nan 0.000 0.306 526 A C -1.618 175.950 177.584 -0.026 0.000 1.137 526 A CA -0.242 51.774 52.037 -0.035 0.000 0.626 526 A CB 1.669 20.635 19.000 -0.057 0.000 1.352 526 A HN -0.179 7.863 8.150 -0.019 0.097 0.508 527 G N -0.433 108.350 108.800 -0.029 0.000 2.603 527 G HA2 0.417 nan 3.960 nan 0.000 0.324 527 G HA3 0.417 nan 3.960 nan 0.000 0.324 527 G C -1.199 173.686 174.900 -0.025 0.000 1.178 527 G CA -0.183 44.904 45.100 -0.021 0.000 1.023 527 G HN -0.008 8.260 8.290 -0.037 0.000 0.482 528 V N -2.346 117.556 119.914 -0.020 0.000 3.108 528 V HA 0.330 nan 4.120 nan 0.000 0.287 528 V C -1.629 174.459 176.094 -0.010 0.000 1.436 528 V CA -1.437 60.850 62.300 -0.022 0.000 1.001 528 V CB 1.735 33.534 31.823 -0.040 0.000 1.141 528 V HN -0.253 7.929 8.190 -0.013 0.000 0.443 529 K N 0.308 120.702 120.400 -0.010 0.000 2.436 529 K HA 0.256 nan 4.320 nan 0.000 0.198 529 K C -0.944 175.651 176.600 -0.008 0.000 1.174 529 K CA 0.622 56.908 56.287 -0.000 0.000 0.951 529 K CB 1.682 34.184 32.500 0.003 0.000 1.040 529 K HN 0.318 8.560 8.250 -0.014 0.000 0.536 530 K N -2.601 117.785 120.400 -0.024 0.000 2.385 530 K HA 0.811 nan 4.320 nan 0.000 0.248 530 K C -2.249 174.306 176.600 -0.075 0.000 0.955 530 K CA -1.334 54.927 56.287 -0.044 0.000 0.816 530 K CB 4.015 36.499 32.500 -0.026 0.000 1.250 530 K HN -0.714 7.522 8.250 -0.023 0.000 0.434 531 V N 0.925 120.760 119.914 -0.130 0.000 2.932 531 V HA 0.482 nan 4.120 nan 0.000 0.307 531 V C -2.101 173.895 176.094 -0.164 0.000 1.147 531 V CA -1.216 60.989 62.300 -0.159 0.000 0.951 531 V CB 4.655 36.319 31.823 -0.265 0.000 1.031 531 V HN 0.364 8.466 8.190 -0.148 0.000 0.426 532 V N 7.697 127.576 119.914 -0.057 0.000 2.439 532 V HA 0.493 nan 4.120 nan 0.000 0.282 532 V C -1.017 175.086 176.094 0.015 0.000 1.039 532 V CA -0.912 61.379 62.300 -0.014 0.000 0.913 532 V CB 0.910 32.760 31.823 0.045 0.000 0.983 532 V HN 0.653 8.741 8.190 -0.000 0.102 0.460 533 V N 8.201 128.099 119.914 -0.026 0.000 2.394 533 V HA 0.483 nan 4.120 nan 0.000 0.282 533 V C -0.976 175.248 176.094 0.218 0.000 1.031 533 V CA -1.189 61.127 62.300 0.026 0.000 0.881 533 V CB 0.645 32.369 31.823 -0.165 0.000 0.982 533 V HN 0.140 8.306 8.190 -0.041 0.000 0.451 534 R N 5.681 126.360 120.500 0.297 0.000 2.460 534 R HA 0.944 nan 4.340 nan 0.000 0.303 534 R C -1.513 175.020 176.300 0.389 0.000 0.968 534 R CA -1.391 54.870 56.100 0.268 0.000 0.889 534 R CB 2.116 32.523 30.300 0.179 0.000 1.123 534 R HN 0.721 9.203 8.270 0.353 0.000 0.455 535 F N -0.529 119.506 119.950 0.141 0.000 2.711 535 F HA 0.422 nan 4.527 nan 0.000 0.313 535 F C -3.081 172.779 175.800 0.101 0.000 1.141 535 F CA -2.216 55.857 58.000 0.121 0.000 0.941 535 F CB 2.644 41.674 39.000 0.051 0.000 1.349 535 F HN 0.561 8.729 8.300 -0.220 0.000 0.464 536 D N -0.443 120.011 120.400 0.091 0.000 2.408 536 D HA 0.521 nan 4.640 nan 0.000 0.243 536 D C -0.522 175.904 176.300 0.210 0.000 1.075 536 D CA -4.059 49.947 54.000 0.009 0.000 0.832 536 D CB 2.071 42.902 40.800 0.053 0.000 1.162 536 D HN 0.339 8.874 8.370 0.274 0.000 0.515 537 P HA -0.272 nan 4.420 nan 0.000 0.217 537 P C 1.295 178.689 177.300 0.158 0.000 1.151 537 P CA 2.190 65.399 63.100 0.182 0.000 0.849 537 P CB 0.456 32.173 31.700 0.029 0.000 0.787 538 Q N -4.314 115.567 119.800 0.135 0.000 2.291 538 Q HA -0.243 nan 4.340 nan 0.000 0.205 538 Q C 1.229 177.332 176.000 0.171 0.000 0.970 538 Q CA 2.369 58.246 55.803 0.123 0.000 0.876 538 Q CB -0.039 28.756 28.738 0.096 0.000 0.935 538 Q HN -0.190 8.403 8.270 0.123 -0.250 0.455 539 Q N -3.947 115.907 119.800 0.091 0.000 2.179 539 Q HA 0.191 nan 4.340 nan 0.000 0.213 539 Q C 1.242 177.145 176.000 -0.163 0.000 0.833 539 Q CA -1.431 54.296 55.803 -0.126 0.000 0.990 539 Q CB -0.085 28.620 28.738 -0.054 0.000 1.132 539 Q HN -0.127 8.045 8.270 0.119 0.169 0.493 540 L N -0.355 120.906 121.223 0.062 0.000 2.127 540 L HA -0.352 nan 4.340 nan 0.000 0.211 540 L C 0.613 177.556 176.870 0.122 0.000 1.089 540 L CA 3.047 57.968 54.840 0.135 0.000 0.757 540 L CB -0.416 41.745 42.059 0.171 0.000 0.899 540 L HN -0.618 7.645 8.230 0.146 0.054 0.434 541 H N -4.977 114.145 119.070 0.088 0.000 2.546 541 H HA -0.056 nan 4.556 nan 0.000 0.277 541 H C 0.295 175.639 175.328 0.027 0.000 1.004 541 H CA 1.003 57.065 56.048 0.024 0.000 1.231 541 H CB 0.322 30.069 29.762 -0.025 0.000 1.382 541 H HN -0.135 8.161 8.280 0.070 0.026 0.580 542 S N -0.947 114.526 115.700 -0.378 0.000 3.526 542 S HA 0.142 nan 4.470 nan 0.000 0.222 542 S C -0.456 174.116 174.600 -0.048 0.000 1.001 542 S CA 1.541 59.634 58.200 -0.178 0.000 0.831 542 S CB 2.558 65.622 63.200 -0.226 0.000 0.941 542 S HN -0.013 7.844 8.310 -0.463 0.176 0.585 543 T N 4.540 119.037 114.554 -0.095 0.000 2.841 543 T HA 0.518 nan 4.350 nan 0.000 0.285 543 T C -1.450 173.101 174.700 -0.249 0.000 0.991 543 T CA 0.166 62.184 62.100 -0.137 0.000 0.966 543 T CB 2.439 71.212 68.868 -0.158 0.000 0.962 543 T HN -0.682 7.463 8.240 -0.159 0.000 0.438 544 V N -0.590 119.111 119.914 -0.355 0.000 3.113 544 V HA 1.021 nan 4.120 nan 0.000 0.316 544 V C -1.676 174.070 176.094 -0.579 0.000 1.125 544 V CA -3.488 58.606 62.300 -0.343 0.000 1.026 544 V CB 2.793 34.453 31.823 -0.272 0.000 1.080 544 V HN 0.498 8.526 8.190 -0.270 0.000 0.444 545 Y N -1.786 118.629 120.300 0.192 0.000 2.331 545 Y HA 0.582 nan 4.550 nan 0.000 0.334 545 Y C -0.404 175.678 175.900 0.304 0.000 0.960 545 Y CA -2.287 56.004 58.100 0.320 0.000 1.130 545 Y CB 2.122 40.862 38.460 0.465 0.000 1.164 545 Y HN 0.257 8.694 8.280 0.262 0.000 0.458 546 C N 4.083 123.493 119.300 0.184 0.000 2.369 546 C HA 0.598 nan 4.460 nan 0.000 0.358 546 C C -1.238 173.702 174.990 -0.084 0.000 1.274 546 C CA -0.552 58.473 59.018 0.013 0.000 1.935 546 C CB -0.655 26.996 27.740 -0.149 0.000 2.431 546 C HN 1.019 9.304 8.230 0.092 0.000 0.545 547 Y N 2.426 122.716 120.300 -0.015 0.000 2.536 547 Y HA 0.528 nan 4.550 nan 0.000 0.347 547 Y C -0.281 175.597 175.900 -0.037 0.000 1.000 547 Y CA -1.448 56.663 58.100 0.019 0.000 1.051 547 Y CB 4.094 42.607 38.460 0.089 0.000 1.259 547 Y HN 1.005 9.416 8.280 0.219 0.000 0.468 548 T N -1.591 113.024 114.554 0.102 0.000 2.813 548 T HA 0.241 nan 4.350 nan 0.000 0.297 548 T C 1.568 176.313 174.700 0.076 0.000 1.036 548 T CA -1.211 60.916 62.100 0.046 0.000 1.044 548 T CB 1.140 70.024 68.868 0.027 0.000 0.993 548 T HN 0.668 8.857 8.240 0.102 0.112 0.535 549 L N -1.595 119.651 121.223 0.038 0.000 2.261 549 L HA -0.281 nan 4.340 nan 0.000 0.216 549 L C 0.350 177.248 176.870 0.046 0.000 1.114 549 L CA 2.447 57.308 54.840 0.036 0.000 0.777 549 L CB -0.276 41.794 42.059 0.019 0.000 0.910 549 L HN 0.680 8.921 8.230 0.018 0.000 0.440 550 D N -6.336 114.095 120.400 0.052 0.000 2.328 550 D HA -0.043 nan 4.640 nan 0.000 0.221 550 D C 1.164 177.513 176.300 0.082 0.000 1.072 550 D CA -0.424 53.608 54.000 0.054 0.000 0.850 550 D CB 0.152 40.976 40.800 0.041 0.000 0.922 550 D HN -0.763 7.608 8.370 0.048 0.028 0.516 551 G N 0.808 109.685 108.800 0.128 0.000 2.176 551 G HA2 -0.395 nan 3.960 nan 0.000 0.232 551 G HA3 -0.395 nan 3.960 nan 0.000 0.232 551 G C -0.570 174.536 174.900 0.343 0.000 0.986 551 G CA -0.035 45.191 45.100 0.210 0.000 0.643 551 G HN 0.148 8.325 8.290 0.127 0.190 0.522 552 R N 1.164 121.792 120.500 0.214 0.000 2.347 552 R HA 0.057 nan 4.340 nan 0.000 0.304 552 R C -0.534 175.796 176.300 0.050 0.000 1.072 552 R CA -0.822 55.368 56.100 0.150 0.000 0.980 552 R CB 0.646 30.980 30.300 0.057 0.000 0.986 552 R HN -0.223 8.134 8.270 0.146 0.000 0.448 553 F N 6.585 126.381 119.950 -0.257 0.000 2.578 553 F HA -0.073 nan 4.527 nan 0.000 0.376 553 F C -0.957 174.622 175.800 -0.369 0.000 1.085 553 F CA 0.788 58.343 58.000 -0.741 0.000 1.260 553 F CB 0.532 39.177 39.000 -0.592 0.000 1.095 553 F HN 0.172 8.574 8.300 0.170 0.000 0.573 554 I N 6.854 126.776 120.570 -1.080 0.000 2.900 554 I HA 0.008 nan 4.170 nan 0.000 0.251 554 I C -0.351 175.140 176.117 -1.043 0.000 1.102 554 I CA 1.658 62.492 61.300 -0.776 0.000 1.457 554 I CB 1.685 39.420 38.000 -0.442 0.000 1.285 554 I HN 0.821 8.229 8.210 -1.160 0.105 0.459 555 C N -5.411 113.121 119.300 -1.279 0.000 3.209 555 C HA 0.279 nan 4.460 nan 0.000 0.353 555 C C -2.258 172.549 174.990 -0.306 0.000 1.436 555 C CA -1.649 56.912 59.018 -0.762 0.000 1.186 555 C CB 2.158 29.689 27.740 -0.350 0.000 1.550 555 C HN -0.411 7.082 8.230 -1.229 0.000 0.435 556 E N -1.267 118.937 120.200 0.007 0.000 2.222 556 E HA 0.742 nan 4.350 nan 0.000 0.267 556 E C -1.969 174.583 176.600 -0.080 0.000 0.963 556 E CA -1.513 54.874 56.400 -0.021 0.000 0.837 556 E CB 2.532 32.208 29.700 -0.040 0.000 1.183 556 E HN 0.118 8.486 8.360 0.013 0.000 0.403 557 A N 0.550 123.316 122.820 -0.091 0.000 2.401 557 A HA 0.391 nan 4.320 nan 0.000 0.310 557 A C -1.562 176.042 177.584 0.033 0.000 1.075 557 A CA -1.543 50.495 52.037 0.000 0.000 0.746 557 A CB 3.182 22.265 19.000 0.139 0.000 1.277 557 A HN 0.839 8.768 8.150 -0.183 0.111 0.425 558 E N -0.040 120.194 120.200 0.058 0.000 2.204 558 E HA 0.500 nan 4.350 nan 0.000 0.276 558 E C -0.988 175.652 176.600 0.066 0.000 0.974 558 E CA -3.193 53.246 56.400 0.066 0.000 0.815 558 E CB 2.108 31.826 29.700 0.030 0.000 1.119 558 E HN -0.131 8.248 8.360 0.032 0.000 0.393 559 C N 4.253 123.545 119.300 -0.014 0.000 2.627 559 C HA 0.120 nan 4.460 nan 0.000 0.404 559 C C 0.324 175.178 174.990 -0.227 0.000 1.340 559 C CA 0.345 59.153 59.018 -0.351 0.000 1.758 559 C CB -0.830 26.711 27.740 -0.331 0.000 2.501 559 C HN 0.217 8.462 8.230 0.025 0.000 0.588 560 L N 0.000 121.061 121.223 -0.269 0.000 2.949 560 L HA 0.000 nan 4.340 nan 0.000 0.249 560 L CA 0.000 54.736 54.840 -0.173 0.000 0.813 560 L CB 0.000 41.945 42.059 -0.190 0.000 0.961 560 L HN 0.000 7.996 8.230 -0.390 0.000 0.502