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 2b4i_1_C DATA FIRST_RESID 246 DATA SEQUENCE MRAQANEDIV VSKTSLWKEM QYNRDITIRF KFASSIVKSG GLGYKWSEIS DATA SEQUENCE FKPANYQYTY TRDGEEVTAH TTCSVNGMND FNFNGGSLPT DFVISRYEVI DATA SEQUENCE KENSYVYVDY WDDSQAFRNM VYVRSLAANL NSVICTGGDY SFALPVGQWP DATA SEQUENCE VMTGGAVSLH SAGVTLSTQF TDFVSLNSLR FRFRLTVEEP SFSITRTRVS DATA SEQUENCE RLYGLPAANP NNGKEYYEVA GRFSLISLVP SN 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 246 M HA 0.000 nan 4.480 nan 0.000 0.227 246 M C 0.000 176.291 176.300 -0.014 0.000 1.140 246 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 246 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 247 R N 1.643 122.135 120.500 -0.012 0.000 2.553 247 R HA 0.864 5.203 4.340 -0.003 0.000 0.263 247 R C 0.173 176.466 176.300 -0.011 0.000 1.066 247 R CA 0.425 56.517 56.100 -0.013 0.000 1.135 247 R CB 1.362 31.654 30.300 -0.013 0.000 1.148 247 R HN 0.825 nan 8.270 nan 0.000 0.558 248 A N 0.054 122.867 122.820 -0.011 0.000 1.996 248 A HA 0.070 4.389 4.320 -0.003 0.000 0.185 248 A C -0.337 177.242 177.584 -0.008 0.000 1.803 248 A CA -0.081 51.951 52.037 -0.008 0.000 1.335 248 A CB 0.524 19.520 19.000 -0.007 0.000 1.486 248 A HN 0.680 nan 8.150 nan 0.000 0.408 249 Q N -2.457 117.337 119.800 -0.010 0.000 2.565 249 Q HA 0.773 5.111 4.340 -0.003 0.000 0.294 249 Q C 0.580 176.569 176.000 -0.018 0.000 1.005 249 Q CA -0.405 55.392 55.803 -0.010 0.000 0.771 249 Q CB 1.590 30.323 28.738 -0.007 0.000 1.486 249 Q HN 0.342 nan 8.270 nan 0.000 0.422 250 A N 1.052 123.862 122.820 -0.017 0.000 1.908 250 A HA -0.084 4.235 4.320 -0.003 0.000 0.218 250 A C 0.432 177.988 177.584 -0.046 0.000 1.181 250 A CA 1.272 53.293 52.037 -0.027 0.000 0.627 250 A CB -0.490 18.502 19.000 -0.014 0.000 0.818 250 A HN 0.658 nan 8.150 nan 0.000 0.445 251 N N 0.977 119.659 118.700 -0.031 0.000 2.479 251 N HA 0.397 5.136 4.740 -0.003 0.000 0.261 251 N C -1.054 174.448 175.510 -0.014 0.000 0.979 251 N CA -0.132 52.898 53.050 -0.034 0.000 0.930 251 N CB 1.363 39.839 38.487 -0.018 0.000 1.172 251 N HN 0.760 nan 8.380 nan 0.000 0.499 252 E N 0.407 120.603 120.200 -0.006 0.000 2.423 252 E HA 0.448 4.797 4.350 -0.003 0.000 0.280 252 E C -1.868 174.771 176.600 0.066 0.000 1.030 252 E CA -0.868 55.544 56.400 0.019 0.000 0.812 252 E CB 1.367 31.066 29.700 -0.002 0.000 1.313 252 E HN 0.027 nan 8.360 nan 0.000 0.456 253 D N 1.253 121.691 120.400 0.064 0.000 2.593 253 D HA 0.495 5.134 4.640 -0.003 0.000 0.251 253 D C -0.757 175.516 176.300 -0.045 0.000 1.140 253 D CA -0.253 53.778 54.000 0.051 0.000 0.855 253 D CB 1.631 42.524 40.800 0.156 0.000 1.267 253 D HN 0.389 nan 8.370 nan 0.000 0.532 254 I N 1.246 121.745 120.570 -0.119 0.000 2.436 254 I HA 0.238 4.406 4.170 -0.003 0.000 0.289 254 I C -0.060 175.982 176.117 -0.126 0.000 1.010 254 I CA -1.227 60.017 61.300 -0.093 0.000 1.098 254 I CB 2.183 40.141 38.000 -0.069 0.000 1.266 254 I HN -0.040 nan 8.210 nan 0.000 0.434 255 V N 7.138 127.001 119.914 -0.087 0.000 2.479 255 V HA 0.009 4.127 4.120 -0.003 0.000 0.281 255 V C 1.035 177.091 176.094 -0.063 0.000 1.031 255 V CA 0.085 62.338 62.300 -0.078 0.000 1.038 255 V CB 1.151 32.947 31.823 -0.045 0.000 0.981 255 V HN 0.648 nan 8.190 nan 0.000 0.478 256 V N 3.717 123.591 119.914 -0.067 0.000 2.426 256 V HA 0.083 4.202 4.120 -0.003 0.000 0.242 256 V C 0.855 176.933 176.094 -0.028 0.000 1.036 256 V CA 1.508 63.780 62.300 -0.047 0.000 1.044 256 V CB 0.466 32.259 31.823 -0.049 0.000 0.688 256 V HN 0.999 nan 8.190 nan 0.000 0.462 257 S N -0.721 114.967 115.700 -0.020 0.000 2.552 257 S HA 0.644 5.113 4.470 -0.003 0.000 0.272 257 S C -1.143 173.463 174.600 0.010 0.000 1.150 257 S CA -0.839 57.358 58.200 -0.005 0.000 0.849 257 S CB 2.765 65.963 63.200 -0.003 0.000 1.113 257 S HN 0.282 nan 8.310 nan 0.000 0.458 258 K N 0.613 121.023 120.400 0.017 0.000 2.523 258 K HA 0.687 5.005 4.320 -0.003 0.000 0.257 258 K C -1.322 175.301 176.600 0.039 0.000 0.932 258 K CA -0.381 55.925 56.287 0.032 0.000 0.812 258 K CB 2.167 34.676 32.500 0.015 0.000 1.326 258 K HN 1.044 nan 8.250 nan 0.000 0.433 259 T N -1.072 113.520 114.554 0.064 0.000 2.906 259 T HA 0.212 4.560 4.350 -0.003 0.000 0.295 259 T C 1.166 175.898 174.700 0.053 0.000 1.075 259 T CA -0.148 61.991 62.100 0.065 0.000 1.005 259 T CB 1.465 70.392 68.868 0.099 0.000 1.136 259 T HN 0.591 nan 8.240 nan 0.000 0.498 260 S N 1.323 117.046 115.700 0.038 0.000 2.413 260 S HA -0.153 4.316 4.470 -0.003 0.000 0.237 260 S C 1.562 176.156 174.600 -0.010 0.000 1.044 260 S CA 1.379 59.588 58.200 0.014 0.000 1.024 260 S CB -0.810 62.399 63.200 0.015 0.000 0.829 260 S HN 0.677 nan 8.310 nan 0.000 0.475 261 L N -2.716 118.513 121.223 0.011 0.000 2.609 261 L HA 0.442 4.780 4.340 -0.003 0.000 0.230 261 L C 0.176 176.859 176.870 -0.312 0.000 1.064 261 L CA -0.179 54.595 54.840 -0.110 0.000 0.873 261 L CB 0.257 42.296 42.059 -0.034 0.000 1.139 261 L HN 0.300 nan 8.230 nan 0.000 0.490 262 W N 0.938 122.236 121.300 -0.003 0.000 2.864 262 W HA 0.496 5.155 4.660 -0.002 0.000 0.343 262 W C -0.492 176.022 176.519 -0.008 0.000 1.109 262 W CA -0.568 56.775 57.345 -0.003 0.000 1.192 262 W CB 1.586 31.035 29.460 -0.019 0.000 1.426 262 W HN -0.256 nan 8.180 nan 0.000 0.529 263 K N 0.318 120.875 120.400 0.262 0.000 2.532 263 K HA 0.557 4.875 4.320 -0.003 0.000 0.265 263 K C -1.263 175.416 176.600 0.131 0.000 0.948 263 K CA -1.043 55.327 56.287 0.137 0.000 0.842 263 K CB 2.353 34.886 32.500 0.056 0.000 1.392 263 K HN 0.423 nan 8.250 nan 0.000 0.436 264 E N 2.567 122.800 120.200 0.055 0.000 2.133 264 E HA 0.293 4.642 4.350 -0.003 0.000 0.274 264 E C -0.774 175.783 176.600 -0.071 0.000 0.930 264 E CA -0.894 55.516 56.400 0.016 0.000 0.770 264 E CB 1.351 31.052 29.700 0.002 0.000 1.104 264 E HN 0.349 nan 8.360 nan 0.000 0.403 265 M N 2.257 121.762 119.600 -0.159 0.000 2.294 265 M HA 0.231 4.709 4.480 -0.003 0.000 0.335 265 M C -0.308 175.706 176.300 -0.476 0.000 1.079 265 M CA -0.806 54.246 55.300 -0.414 0.000 0.982 265 M CB 1.613 33.738 32.600 -0.793 0.000 1.651 265 M HN 0.295 nan 8.290 nan 0.000 0.437 266 Q N 2.832 122.409 119.800 -0.372 0.000 2.349 266 Q HA 0.294 4.632 4.340 -0.003 0.000 0.254 266 Q C -1.852 173.992 176.000 -0.260 0.000 0.980 266 Q CA -0.037 55.636 55.803 -0.217 0.000 0.924 266 Q CB 0.547 29.218 28.738 -0.112 0.000 1.209 266 Q HN 0.474 nan 8.270 nan 0.000 0.445 267 Y N 2.628 122.935 120.300 0.012 0.000 2.331 267 Y HA 0.347 4.896 4.550 -0.002 0.000 0.338 267 Y C -0.175 175.665 175.900 -0.100 0.000 0.976 267 Y CA -0.836 57.254 58.100 -0.017 0.000 1.137 267 Y CB 1.280 39.760 38.460 0.033 0.000 1.172 267 Y HN 0.490 nan 8.280 nan 0.000 0.478 268 N N 3.747 122.437 118.700 -0.016 0.000 2.321 268 N HA 0.678 5.416 4.740 -0.003 0.000 0.299 268 N C -1.104 174.207 175.510 -0.333 0.000 1.048 268 N CA -0.978 51.945 53.050 -0.212 0.000 0.836 268 N CB 1.403 39.825 38.487 -0.109 0.000 1.269 268 N HN 0.348 nan 8.380 nan 0.000 0.486 269 R N 1.144 121.269 120.500 -0.625 0.000 2.604 269 R HA 0.322 4.660 4.340 -0.003 0.000 0.270 269 R C -1.694 174.414 176.300 -0.319 0.000 1.052 269 R CA -0.793 55.032 56.100 -0.459 0.000 0.902 269 R CB 1.573 31.570 30.300 -0.505 0.000 1.233 269 R HN 0.558 nan 8.270 nan 0.000 0.455 270 D N 2.680 123.024 120.400 -0.094 0.000 2.210 270 D HA 0.514 5.152 4.640 -0.003 0.000 0.249 270 D C 0.222 176.578 176.300 0.093 0.000 1.078 270 D CA -0.151 53.845 54.000 -0.006 0.000 0.875 270 D CB 1.232 42.048 40.800 0.027 0.000 1.175 270 D HN 0.403 nan 8.370 nan 0.000 0.440 271 I N -2.220 118.393 120.570 0.072 0.000 2.769 271 I HA 0.535 4.704 4.170 -0.003 0.000 0.298 271 I C -0.809 175.250 176.117 -0.096 0.000 1.128 271 I CA -0.710 60.633 61.300 0.073 0.000 1.031 271 I CB 2.549 40.483 38.000 -0.109 0.000 1.235 271 I HN -0.041 nan 8.210 nan 0.000 0.423 272 T N 6.404 120.812 114.554 -0.244 0.000 2.788 272 T HA 0.566 4.914 4.350 -0.003 0.000 0.296 272 T C -0.177 174.438 174.700 -0.141 0.000 1.009 272 T CA -0.167 61.693 62.100 -0.401 0.000 0.949 272 T CB 0.514 68.825 68.868 -0.928 0.000 0.946 272 T HN 0.374 nan 8.240 nan 0.000 0.453 273 I N 4.113 124.652 120.570 -0.051 0.000 2.304 273 I HA 0.404 4.573 4.170 -0.003 0.000 0.291 273 I C 0.554 176.733 176.117 0.103 0.000 1.018 273 I CA -0.508 60.897 61.300 0.176 0.000 1.260 273 I CB 0.755 38.831 38.000 0.126 0.000 1.390 273 I HN 0.274 nan 8.210 nan 0.000 0.475 274 R N 6.964 127.444 120.500 -0.032 0.000 2.437 274 R HA 0.684 5.022 4.340 -0.003 0.000 0.310 274 R C -1.059 175.198 176.300 -0.072 0.000 0.955 274 R CA -0.561 55.279 56.100 -0.432 0.000 0.851 274 R CB 1.741 31.234 30.300 -1.345 0.000 1.161 274 R HN 0.572 nan 8.270 nan 0.000 0.446 275 F N -0.088 119.761 119.950 -0.169 0.000 2.754 275 F HA 0.694 5.219 4.527 -0.003 0.000 0.320 275 F C -1.259 174.414 175.800 -0.212 0.000 1.156 275 F CA -1.211 56.719 58.000 -0.116 0.000 0.950 275 F CB 1.452 40.419 39.000 -0.056 0.000 1.388 275 F HN 0.349 nan 8.300 nan 0.000 0.485 276 K N -0.096 120.299 120.400 -0.008 0.000 2.615 276 K HA 0.575 4.894 4.320 -0.003 0.000 0.291 276 K C -2.205 174.381 176.600 -0.023 0.000 1.017 276 K CA -0.767 55.454 56.287 -0.110 0.000 0.882 276 K CB 1.941 34.340 32.500 -0.169 0.000 1.522 276 K HN 0.612 nan 8.250 nan 0.000 0.412 277 F N 0.266 120.376 119.950 0.268 0.000 2.403 277 F HA 0.769 5.294 4.527 -0.003 0.000 0.326 277 F C 0.242 176.157 175.800 0.191 0.000 1.099 277 F CA -0.422 57.753 58.000 0.291 0.000 1.036 277 F CB 1.893 41.118 39.000 0.375 0.000 1.336 277 F HN 0.788 nan 8.300 nan 0.000 0.497 278 A N 0.085 123.154 122.820 0.416 0.000 2.572 278 A HA 0.791 5.109 4.320 -0.003 0.000 0.295 278 A C -1.346 176.336 177.584 0.164 0.000 1.072 278 A CA -0.577 51.596 52.037 0.227 0.000 0.691 278 A CB 1.426 20.541 19.000 0.191 0.000 1.291 278 A HN 0.580 nan 8.150 nan 0.000 0.404 279 S N 0.003 115.730 115.700 0.044 0.000 2.570 279 S HA 0.741 5.209 4.470 -0.003 0.000 0.286 279 S C -0.514 174.068 174.600 -0.030 0.000 1.099 279 S CA -0.546 57.616 58.200 -0.063 0.000 0.913 279 S CB 1.799 64.872 63.200 -0.211 0.000 1.085 279 S HN 1.137 nan 8.310 nan 0.000 0.480 280 S N 1.878 117.557 115.700 -0.036 0.000 2.594 280 S HA 0.598 5.067 4.470 -0.003 0.000 0.322 280 S C -0.947 173.643 174.600 -0.016 0.000 1.085 280 S CA -0.649 57.551 58.200 0.001 0.000 1.116 280 S CB -0.394 62.828 63.200 0.036 0.000 0.979 280 S HN 0.578 nan 8.310 nan 0.000 0.465 281 I N 5.461 126.028 120.570 -0.005 0.000 2.354 281 I HA 0.412 4.581 4.170 -0.003 0.000 0.286 281 I C -0.761 175.422 176.117 0.110 0.000 1.007 281 I CA -0.798 60.525 61.300 0.037 0.000 1.167 281 I CB 1.741 39.728 38.000 -0.022 0.000 1.320 281 I HN 0.288 nan 8.210 nan 0.000 0.458 282 V N 6.736 126.729 119.914 0.132 0.000 2.459 282 V HA 0.396 4.514 4.120 -0.003 0.000 0.295 282 V C 0.197 176.335 176.094 0.073 0.000 1.029 282 V CA -0.869 61.483 62.300 0.087 0.000 0.874 282 V CB 1.872 33.732 31.823 0.062 0.000 0.985 282 V HN 0.615 nan 8.190 nan 0.000 0.438 283 K N 1.814 122.175 120.400 -0.066 0.000 2.095 283 K HA 0.635 4.953 4.320 -0.003 0.000 0.252 283 K C -0.114 176.398 176.600 -0.146 0.000 0.977 283 K CA -0.477 55.653 56.287 -0.261 0.000 0.900 283 K CB 1.603 33.828 32.500 -0.458 0.000 1.060 283 K HN 0.734 nan 8.250 nan 0.000 0.449 284 S N -0.263 115.339 115.700 -0.163 0.000 2.730 284 S HA 0.361 4.830 4.470 -0.003 0.000 0.284 284 S C 0.671 175.217 174.600 -0.090 0.000 1.153 284 S CA -0.946 57.207 58.200 -0.078 0.000 0.995 284 S CB 1.431 64.610 63.200 -0.035 0.000 1.058 284 S HN 0.773 nan 8.310 nan 0.000 0.552 285 G N -0.061 108.710 108.800 -0.047 0.000 2.467 285 G HA2 0.447 4.406 3.960 -0.003 0.000 0.243 285 G HA3 0.447 4.406 3.960 -0.003 0.000 0.243 285 G C 0.824 175.708 174.900 -0.027 0.000 1.521 285 G CA 0.029 45.106 45.100 -0.038 0.000 1.055 285 G HN 1.376 nan 8.290 nan 0.000 0.553 286 G N -1.249 107.549 108.800 -0.004 0.000 2.574 286 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.282 286 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.282 286 G C 1.157 176.080 174.900 0.040 0.000 1.257 286 G CA 0.362 45.476 45.100 0.022 0.000 0.956 286 G HN 0.954 nan 8.290 nan 0.000 0.560 287 L N 1.282 122.569 121.223 0.107 0.000 2.191 287 L HA 0.220 4.558 4.340 -0.003 0.000 0.212 287 L C 2.329 179.257 176.870 0.096 0.000 1.103 287 L CA 1.746 56.693 54.840 0.178 0.000 0.769 287 L CB -0.570 41.713 42.059 0.373 0.000 0.908 287 L HN 2.150 nan 8.230 nan 0.000 0.438 288 G N -1.843 106.980 108.800 0.037 0.000 2.237 288 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.153 288 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.153 288 G C -0.096 174.621 174.900 -0.306 0.000 1.039 288 G CA -0.414 44.567 45.100 -0.199 0.000 0.719 288 G HN 0.277 nan 8.290 nan 0.000 0.491 289 Y N 0.116 120.406 120.300 -0.016 0.000 2.612 289 Y HA 0.417 4.966 4.550 -0.002 0.000 0.250 289 Y C 1.095 177.159 175.900 0.275 0.000 1.175 289 Y CA -0.101 58.134 58.100 0.225 0.000 1.205 289 Y CB 0.850 39.457 38.460 0.245 0.000 1.201 289 Y HN 0.193 nan 8.280 nan 0.000 0.532 290 K N -0.171 120.269 120.400 0.066 0.000 2.427 290 K HA 0.297 4.615 4.320 -0.003 0.000 0.252 290 K C -1.378 175.170 176.600 -0.087 0.000 0.931 290 K CA -0.602 55.757 56.287 0.120 0.000 0.793 290 K CB 2.160 34.711 32.500 0.084 0.000 1.211 290 K HN 0.013 nan 8.250 nan 0.000 0.426 291 W N 1.060 122.398 121.300 0.064 0.000 2.573 291 W HA 0.172 4.830 4.660 -0.003 0.000 0.326 291 W C 1.104 177.655 176.519 0.053 0.000 1.049 291 W CA -0.541 56.860 57.345 0.094 0.000 1.220 291 W CB 2.115 31.689 29.460 0.189 0.000 1.373 291 W HN 0.675 nan 8.180 nan 0.000 0.507 292 S N 1.145 116.971 115.700 0.211 0.000 2.475 292 S HA -0.003 4.466 4.470 -0.003 0.000 0.224 292 S C 0.171 174.861 174.600 0.150 0.000 1.042 292 S CA 0.832 59.114 58.200 0.136 0.000 0.935 292 S CB 0.329 63.572 63.200 0.072 0.000 0.801 292 S HN 0.568 nan 8.310 nan 0.000 0.509 293 E N -0.276 120.031 120.200 0.177 0.000 2.363 293 E HA 0.458 4.806 4.350 -0.003 0.000 0.281 293 E C -1.938 174.741 176.600 0.131 0.000 0.953 293 E CA -0.551 55.935 56.400 0.144 0.000 0.778 293 E CB 1.588 31.348 29.700 0.099 0.000 1.220 293 E HN 0.339 nan 8.360 nan 0.000 0.431 294 I N 3.528 124.155 120.570 0.094 0.000 2.540 294 I HA 0.230 4.398 4.170 -0.003 0.000 0.280 294 I C -0.814 175.281 176.117 -0.038 0.000 1.083 294 I CA -0.445 60.846 61.300 -0.015 0.000 1.080 294 I CB 1.508 39.476 38.000 -0.053 0.000 1.205 294 I HN 0.475 nan 8.210 nan 0.000 0.459 295 S N 4.035 119.697 115.700 -0.063 0.000 2.599 295 S HA 0.732 5.200 4.470 -0.003 0.000 0.287 295 S C -0.716 173.850 174.600 -0.057 0.000 1.105 295 S CA -0.763 57.428 58.200 -0.015 0.000 0.899 295 S CB 1.911 65.166 63.200 0.091 0.000 1.100 295 S HN 0.205 nan 8.310 nan 0.000 0.482 296 F N 1.665 121.649 119.950 0.056 0.000 2.380 296 F HA 0.607 5.132 4.527 -0.003 0.000 0.325 296 F C 0.830 176.698 175.800 0.114 0.000 1.136 296 F CA -0.099 57.956 58.000 0.093 0.000 1.171 296 F CB 1.073 40.149 39.000 0.128 0.000 1.230 296 F HN 0.800 nan 8.300 nan 0.000 0.554 297 K N 0.813 121.419 120.400 0.344 0.000 2.532 297 K HA 0.591 4.909 4.320 -0.003 0.000 0.265 297 K C -3.354 173.397 176.600 0.252 0.000 0.948 297 K CA -2.217 54.214 56.287 0.241 0.000 0.842 297 K CB 1.740 34.338 32.500 0.163 0.000 1.392 297 K HN 0.113 nan 8.250 nan 0.000 0.436 298 P HA 0.045 nan 4.420 nan 0.000 0.266 298 P C -1.257 176.156 177.300 0.189 0.000 1.193 298 P CA -0.071 63.145 63.100 0.194 0.000 0.770 298 P CB 0.694 32.490 31.700 0.160 0.000 0.836 299 A N 2.627 125.561 122.820 0.189 0.000 2.422 299 A HA 0.549 4.867 4.320 -0.003 0.000 0.302 299 A C -0.683 177.005 177.584 0.174 0.000 1.041 299 A CA -0.668 51.475 52.037 0.177 0.000 0.708 299 A CB 1.021 20.132 19.000 0.186 0.000 1.257 299 A HN 0.456 nan 8.150 nan 0.000 0.414 300 N N 0.357 119.153 118.700 0.160 0.000 2.489 300 N HA 0.580 5.319 4.740 -0.003 0.000 0.284 300 N C -1.598 173.983 175.510 0.117 0.000 1.158 300 N CA 0.012 53.129 53.050 0.111 0.000 0.965 300 N CB 1.650 40.205 38.487 0.114 0.000 1.195 300 N HN 0.644 nan 8.380 nan 0.000 0.506 301 Y N 0.338 120.522 120.300 -0.193 0.000 2.323 301 Y HA 0.163 4.712 4.550 -0.002 0.000 0.322 301 Y C -1.083 174.769 175.900 -0.080 0.000 1.133 301 Y CA -0.643 57.412 58.100 -0.075 0.000 1.093 301 Y CB 1.062 39.533 38.460 0.019 0.000 1.203 301 Y HN 0.483 nan 8.280 nan 0.000 0.427 302 Q N 5.929 125.405 119.800 -0.540 0.000 2.282 302 Q HA 0.657 4.995 4.340 -0.003 0.000 0.260 302 Q C -1.685 174.063 176.000 -0.420 0.000 0.964 302 Q CA -0.632 54.955 55.803 -0.360 0.000 0.880 302 Q CB 1.752 30.392 28.738 -0.164 0.000 1.286 302 Q HN 0.702 nan 8.270 nan 0.000 0.445 303 Y N -1.336 118.730 120.300 -0.391 0.000 2.764 303 Y HA 0.726 5.274 4.550 -0.003 0.000 0.331 303 Y C -1.317 174.552 175.900 -0.052 0.000 1.280 303 Y CA -1.001 56.931 58.100 -0.280 0.000 1.065 303 Y CB 1.105 39.363 38.460 -0.337 0.000 1.319 303 Y HN 0.573 nan 8.280 nan 0.000 0.453 304 T N -0.660 113.974 114.554 0.134 0.000 2.906 304 T HA 0.793 5.141 4.350 -0.003 0.000 0.295 304 T C -1.457 173.416 174.700 0.288 0.000 1.061 304 T CA -0.656 61.484 62.100 0.067 0.000 1.000 304 T CB 2.113 70.987 68.868 0.010 0.000 1.103 304 T HN 1.341 nan 8.240 nan 0.000 0.486 305 Y N -1.866 118.464 120.300 0.050 0.000 2.656 305 Y HA 0.705 5.254 4.550 -0.002 0.000 0.334 305 Y C -0.944 174.982 175.900 0.043 0.000 1.179 305 Y CA -1.344 56.804 58.100 0.080 0.000 1.050 305 Y CB 0.632 39.177 38.460 0.141 0.000 1.308 305 Y HN 0.681 nan 8.280 nan 0.000 0.456 306 T N 2.836 117.500 114.554 0.184 0.000 2.845 306 T HA 0.560 4.908 4.350 -0.003 0.000 0.288 306 T C -0.804 173.956 174.700 0.101 0.000 0.980 306 T CA -0.649 61.487 62.100 0.059 0.000 1.071 306 T CB 0.881 69.794 68.868 0.075 0.000 0.941 306 T HN 0.685 nan 8.240 nan 0.000 0.487 307 R N 2.033 122.528 120.500 -0.009 0.000 2.514 307 R HA 0.265 4.604 4.340 -0.003 0.000 0.296 307 R C -1.026 175.276 176.300 0.004 0.000 1.012 307 R CA -0.443 55.675 56.100 0.030 0.000 0.897 307 R CB 0.600 30.893 30.300 -0.011 0.000 1.184 307 R HN 0.625 nan 8.270 nan 0.000 0.440 308 D N 3.619 124.034 120.400 0.023 0.000 2.701 308 D HA -0.193 4.446 4.640 -0.003 0.000 0.235 308 D C 0.699 177.000 176.300 0.003 0.000 1.155 308 D CA 2.042 56.049 54.000 0.011 0.000 0.649 308 D CB -0.872 39.930 40.800 0.003 0.000 1.050 308 D HN 1.091 nan 8.370 nan 0.000 0.425 309 G N -0.446 108.359 108.800 0.008 0.000 2.162 309 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.260 309 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.260 309 G C 0.100 174.993 174.900 -0.011 0.000 0.976 309 G CA 0.783 45.885 45.100 0.002 0.000 0.655 309 G HN 0.527 nan 8.290 nan 0.000 0.533 310 E N -0.121 120.062 120.200 -0.028 0.000 2.244 310 E HA 0.463 4.811 4.350 -0.003 0.000 0.266 310 E C -0.424 176.125 176.600 -0.085 0.000 0.914 310 E CA -0.840 55.531 56.400 -0.050 0.000 0.794 310 E CB 1.755 31.421 29.700 -0.056 0.000 1.210 310 E HN 0.305 nan 8.360 nan 0.000 0.414 311 E N 1.915 122.061 120.200 -0.089 0.000 2.223 311 E HA 0.197 4.545 4.350 -0.003 0.000 0.282 311 E C -1.122 175.356 176.600 -0.204 0.000 1.046 311 E CA -0.367 55.959 56.400 -0.124 0.000 0.857 311 E CB 0.875 30.528 29.700 -0.077 0.000 1.055 311 E HN 0.124 nan 8.360 nan 0.000 0.409 312 V N 4.369 124.069 119.914 -0.356 0.000 2.427 312 V HA 0.242 4.360 4.120 -0.003 0.000 0.286 312 V C 0.054 175.887 176.094 -0.434 0.000 1.034 312 V CA -0.565 61.446 62.300 -0.481 0.000 0.893 312 V CB 1.874 33.181 31.823 -0.861 0.000 0.982 312 V HN 0.720 nan 8.190 nan 0.000 0.452 313 T N 4.605 118.950 114.554 -0.349 0.000 2.758 313 T HA 0.746 5.095 4.350 -0.003 0.000 0.285 313 T C 0.002 174.475 174.700 -0.379 0.000 0.981 313 T CA -0.183 61.756 62.100 -0.269 0.000 0.965 313 T CB 1.432 70.240 68.868 -0.100 0.000 0.927 313 T HN 0.944 nan 8.240 nan 0.000 0.448 314 A N 2.577 125.107 122.820 -0.483 0.000 2.435 314 A HA 0.841 5.159 4.320 -0.003 0.000 0.296 314 A C -1.186 176.203 177.584 -0.325 0.000 1.147 314 A CA -0.684 51.010 52.037 -0.572 0.000 0.775 314 A CB 1.512 20.039 19.000 -0.789 0.000 1.340 314 A HN 0.828 nan 8.150 nan 0.000 0.427 315 H N 0.330 119.296 119.070 -0.174 0.000 2.947 315 H HA 0.595 5.150 4.556 -0.003 0.000 0.354 315 H C -1.289 174.098 175.328 0.098 0.000 1.085 315 H CA 0.494 56.552 56.048 0.016 0.000 1.253 315 H CB 1.838 31.593 29.762 -0.011 0.000 1.757 315 H HN 0.971 nan 8.280 nan 0.000 0.523 316 T N 1.596 116.284 114.554 0.223 0.000 2.916 316 T HA 0.624 4.972 4.350 -0.003 0.000 0.292 316 T C -0.631 174.236 174.700 0.279 0.000 1.055 316 T CA -0.913 61.400 62.100 0.354 0.000 1.009 316 T CB 2.130 71.281 68.868 0.473 0.000 1.118 316 T HN 0.442 nan 8.240 nan 0.000 0.497 317 T N 1.090 115.811 114.554 0.279 0.000 2.937 317 T HA 0.497 4.845 4.350 -0.003 0.000 0.297 317 T C -0.920 173.890 174.700 0.183 0.000 0.991 317 T CA -0.621 61.615 62.100 0.227 0.000 0.990 317 T CB 0.816 69.812 68.868 0.213 0.000 0.991 317 T HN 1.029 nan 8.240 nan 0.000 0.440 318 C N 4.894 124.286 119.300 0.154 0.000 2.303 318 C HA 0.872 5.330 4.460 -0.003 0.000 0.326 318 C C 0.302 175.375 174.990 0.137 0.000 1.285 318 C CA -0.257 58.808 59.018 0.079 0.000 1.675 318 C CB -1.080 26.648 27.740 -0.020 0.000 2.289 318 C HN 0.998 nan 8.230 nan 0.000 0.512 319 S N 4.957 120.759 115.700 0.171 0.000 2.599 319 S HA 0.870 5.339 4.470 -0.003 0.000 0.287 319 S C -0.686 174.075 174.600 0.268 0.000 1.105 319 S CA -0.385 57.947 58.200 0.219 0.000 0.899 319 S CB 1.354 64.666 63.200 0.188 0.000 1.100 319 S HN 1.902 nan 8.310 nan 0.000 0.482 320 V N -0.825 119.226 119.914 0.227 0.000 3.007 320 V HA 0.833 4.951 4.120 -0.003 0.000 0.311 320 V C -1.249 174.963 176.094 0.197 0.000 1.120 320 V CA -0.862 61.538 62.300 0.166 0.000 0.980 320 V CB 1.320 33.069 31.823 -0.123 0.000 1.033 320 V HN 1.066 nan 8.190 nan 0.000 0.429 321 N N 0.683 119.523 118.700 0.232 0.000 2.416 321 N HA 0.737 5.476 4.740 -0.003 0.000 0.276 321 N C 0.215 175.819 175.510 0.157 0.000 1.261 321 N CA -0.280 52.906 53.050 0.226 0.000 0.790 321 N CB 2.065 40.759 38.487 0.345 0.000 1.554 321 N HN 1.690 nan 8.380 nan 0.000 0.481 322 G N 1.062 109.935 108.800 0.122 0.000 2.182 322 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.248 322 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.248 322 G C 0.201 175.133 174.900 0.053 0.000 1.042 322 G CA 0.224 45.370 45.100 0.076 0.000 0.775 322 G HN 0.397 nan 8.290 nan 0.000 0.501 323 M N -0.700 118.941 119.600 0.068 0.000 2.167 323 M HA 0.385 4.864 4.480 -0.003 0.000 0.300 323 M C 0.148 176.521 176.300 0.121 0.000 1.171 323 M CA 0.044 55.397 55.300 0.088 0.000 1.171 323 M CB -0.131 32.556 32.600 0.146 0.000 1.396 323 M HN 0.116 nan 8.290 nan 0.000 0.466 324 N N 1.033 119.841 118.700 0.179 0.000 2.342 324 N HA 0.318 5.057 4.740 -0.003 0.000 0.293 324 N C -1.513 174.160 175.510 0.272 0.000 1.026 324 N CA -0.523 52.656 53.050 0.214 0.000 0.857 324 N CB 1.627 40.310 38.487 0.327 0.000 1.256 324 N HN 0.512 nan 8.380 nan 0.000 0.484 325 D N 1.838 122.316 120.400 0.130 0.000 2.295 325 D HA 0.307 4.945 4.640 -0.003 0.000 0.248 325 D C -0.293 175.990 176.300 -0.027 0.000 1.154 325 D CA 0.363 54.409 54.000 0.077 0.000 0.857 325 D CB 0.603 41.414 40.800 0.018 0.000 1.117 325 D HN 0.249 nan 8.370 nan 0.000 0.468 326 F N 1.296 120.998 119.950 -0.413 0.000 2.613 326 F HA 0.448 4.973 4.527 -0.003 0.000 0.342 326 F C 0.774 176.257 175.800 -0.527 0.000 1.066 326 F CA -0.901 56.756 58.000 -0.573 0.000 1.002 326 F CB 1.316 39.670 39.000 -1.076 0.000 1.319 326 F HN 0.358 nan 8.300 nan 0.000 0.495 327 N N -0.908 117.784 118.700 -0.013 0.000 3.046 327 N HA 0.561 5.300 4.740 -0.003 0.000 0.243 327 N C -2.298 173.458 175.510 0.410 0.000 1.452 327 N CA -0.780 52.403 53.050 0.222 0.000 0.882 327 N CB 2.185 40.723 38.487 0.085 0.000 1.425 327 N HN 0.412 nan 8.380 nan 0.000 0.517 328 F N 1.171 121.213 119.950 0.153 0.000 2.573 328 F HA 0.544 5.070 4.527 -0.003 0.000 0.316 328 F C -1.675 174.098 175.800 -0.045 0.000 1.148 328 F CA -0.687 57.349 58.000 0.060 0.000 0.940 328 F CB 1.847 40.846 39.000 -0.001 0.000 1.214 328 F HN 0.717 nan 8.300 nan 0.000 0.448 329 N N 3.452 121.650 118.700 -0.837 0.000 2.626 329 N HA 0.351 5.089 4.740 -0.003 0.000 0.249 329 N C 0.271 175.277 175.510 -0.841 0.000 1.021 329 N CA -0.073 52.606 53.050 -0.618 0.000 0.886 329 N CB 1.455 39.761 38.487 -0.301 0.000 1.149 329 N HN 0.807 nan 8.380 nan 0.000 0.517 330 G N 0.625 108.958 108.800 -0.779 0.000 3.233 330 G HA2 0.488 4.446 3.960 -0.003 0.000 0.227 330 G HA3 0.488 4.446 3.960 -0.003 0.000 0.227 330 G C 0.484 175.329 174.900 -0.092 0.000 1.175 330 G CA 0.215 45.102 45.100 -0.356 0.000 0.781 330 G HN 0.796 nan 8.290 nan 0.000 0.542 331 G N -1.164 107.563 108.800 -0.123 0.000 2.356 331 G HA2 0.376 4.335 3.960 -0.003 0.000 0.300 331 G HA3 0.376 4.335 3.960 -0.003 0.000 0.300 331 G C 0.410 175.276 174.900 -0.056 0.000 1.331 331 G CA 0.517 45.583 45.100 -0.058 0.000 0.905 331 G HN 0.724 nan 8.290 nan 0.000 0.587 332 S N -1.392 114.284 115.700 -0.039 0.000 2.524 332 S HA 0.371 4.840 4.470 -0.003 0.000 0.222 332 S C 1.027 175.612 174.600 -0.026 0.000 1.040 332 S CA -0.043 58.137 58.200 -0.033 0.000 0.915 332 S CB -0.150 63.032 63.200 -0.030 0.000 0.831 332 S HN 0.662 nan 8.310 nan 0.000 0.492 333 L N 2.229 123.433 121.223 -0.031 0.000 2.461 333 L HA 0.262 4.600 4.340 -0.003 0.000 0.272 333 L C -1.564 175.277 176.870 -0.049 0.000 1.197 333 L CA -1.753 53.063 54.840 -0.040 0.000 0.836 333 L CB -0.008 42.020 42.059 -0.053 0.000 1.105 333 L HN 0.004 nan 8.230 nan 0.000 0.477 334 P HA -0.180 nan 4.420 nan 0.000 0.217 334 P C 1.117 178.361 177.300 -0.092 0.000 1.151 334 P CA 1.388 64.470 63.100 -0.029 0.000 0.849 334 P CB -0.028 31.664 31.700 -0.014 0.000 0.787 335 T N -4.621 109.793 114.554 -0.232 0.000 3.366 335 T HA 0.116 4.464 4.350 -0.003 0.000 0.249 335 T C 0.124 174.506 174.700 -0.530 0.000 1.028 335 T CA -0.253 61.445 62.100 -0.670 0.000 0.938 335 T CB -0.752 67.799 68.868 -0.529 0.000 1.046 335 T HN -0.123 nan 8.240 nan 0.000 0.587 336 D N 1.454 121.765 120.400 -0.149 0.000 2.344 336 D HA 0.292 4.930 4.640 -0.003 0.000 0.239 336 D C -0.624 175.828 176.300 0.253 0.000 1.064 336 D CA -0.858 53.173 54.000 0.051 0.000 0.829 336 D CB 1.025 41.837 40.800 0.020 0.000 1.129 336 D HN 0.263 nan 8.370 nan 0.000 0.506 337 F N 3.512 123.623 119.950 0.268 0.000 2.612 337 F HA 0.109 4.634 4.527 -0.003 0.000 0.389 337 F C -0.641 175.355 175.800 0.326 0.000 1.055 337 F CA 0.362 58.587 58.000 0.375 0.000 1.232 337 F CB 0.229 39.444 39.000 0.358 0.000 1.044 337 F HN 0.017 nan 8.300 nan 0.000 0.560 338 V N 7.467 127.136 119.914 -0.409 0.000 3.087 338 V HA 0.445 4.563 4.120 -0.003 0.000 0.306 338 V C -0.498 175.407 176.094 -0.315 0.000 1.187 338 V CA -1.038 61.042 62.300 -0.366 0.000 0.999 338 V CB 2.367 34.122 31.823 -0.113 0.000 1.049 338 V HN 0.539 nan 8.190 nan 0.000 0.431 339 I N 1.823 122.293 120.570 -0.166 0.000 2.493 339 I HA 0.277 4.445 4.170 -0.003 0.000 0.279 339 I C 0.933 177.125 176.117 0.124 0.000 1.045 339 I CA -0.150 61.170 61.300 0.034 0.000 1.106 339 I CB 2.007 40.016 38.000 0.014 0.000 1.216 339 I HN 0.598 nan 8.210 nan 0.000 0.459 340 S N 4.216 119.991 115.700 0.125 0.000 2.423 340 S HA 0.006 4.474 4.470 -0.003 0.000 0.231 340 S C 0.774 175.440 174.600 0.111 0.000 1.014 340 S CA 1.004 59.260 58.200 0.092 0.000 0.965 340 S CB -0.055 63.190 63.200 0.075 0.000 0.785 340 S HN 0.654 nan 8.310 nan 0.000 0.495 341 R N -0.105 120.496 120.500 0.167 0.000 2.808 341 R HA 0.284 4.623 4.340 -0.003 0.000 0.254 341 R C -2.277 174.164 176.300 0.234 0.000 1.145 341 R CA -0.612 55.577 56.100 0.149 0.000 1.066 341 R CB 0.782 31.139 30.300 0.094 0.000 1.268 341 R HN 0.289 nan 8.270 nan 0.000 0.447 342 Y N 0.470 120.832 120.300 0.103 0.000 2.457 342 Y HA 0.558 5.107 4.550 -0.003 0.000 0.343 342 Y C -0.982 174.959 175.900 0.069 0.000 0.994 342 Y CA -1.062 57.060 58.100 0.037 0.000 1.031 342 Y CB 1.649 40.097 38.460 -0.019 0.000 1.246 342 Y HN 0.403 nan 8.280 nan 0.000 0.449 343 E N 2.685 122.972 120.200 0.144 0.000 2.301 343 E HA 0.599 4.947 4.350 -0.003 0.000 0.275 343 E C -1.230 175.460 176.600 0.150 0.000 1.030 343 E CA -1.034 55.466 56.400 0.167 0.000 0.852 343 E CB 2.310 32.184 29.700 0.291 0.000 1.060 343 E HN 0.527 nan 8.360 nan 0.000 0.401 344 V N 3.996 123.997 119.914 0.145 0.000 2.623 344 V HA 0.328 4.447 4.120 -0.003 0.000 0.304 344 V C -0.228 175.939 176.094 0.122 0.000 1.054 344 V CA -0.835 61.475 62.300 0.016 0.000 0.882 344 V CB 1.441 33.029 31.823 -0.391 0.000 1.002 344 V HN 0.542 nan 8.190 nan 0.000 0.424 345 I N 1.953 122.564 120.570 0.069 0.000 2.392 345 I HA 0.732 4.900 4.170 -0.003 0.000 0.295 345 I C -0.222 175.911 176.117 0.027 0.000 0.985 345 I CA -0.276 61.012 61.300 -0.019 0.000 1.221 345 I CB 1.261 39.136 38.000 -0.209 0.000 1.366 345 I HN 0.536 nan 8.210 nan 0.000 0.467 346 K N 3.453 123.879 120.400 0.042 0.000 1.850 346 K HA 0.385 4.704 4.320 -0.003 0.000 0.251 346 K C 0.444 177.052 176.600 0.015 0.000 0.971 346 K CA -0.604 55.724 56.287 0.068 0.000 0.853 346 K CB 0.522 33.096 32.500 0.123 0.000 1.870 346 K HN 0.531 nan 8.250 nan 0.000 0.704 347 E N 1.176 121.388 120.200 0.019 0.000 2.338 347 E HA -0.144 4.204 4.350 -0.003 0.000 0.197 347 E C 0.784 177.330 176.600 -0.090 0.000 1.007 347 E CA 0.937 57.324 56.400 -0.022 0.000 0.849 347 E CB -0.309 29.388 29.700 -0.006 0.000 0.774 347 E HN 0.412 nan 8.360 nan 0.000 0.506 348 N N 0.095 118.749 118.700 -0.077 0.000 2.270 348 N HA 0.039 4.777 4.740 -0.003 0.000 0.198 348 N C -0.357 175.050 175.510 -0.173 0.000 1.117 348 N CA -0.051 52.928 53.050 -0.119 0.000 0.845 348 N CB 0.425 38.886 38.487 -0.044 0.000 0.980 348 N HN -0.129 nan 8.380 nan 0.000 0.486 349 S N -0.176 115.418 115.700 -0.177 0.000 2.681 349 S HA 0.549 5.017 4.470 -0.003 0.000 0.299 349 S C -1.255 173.198 174.600 -0.245 0.000 1.113 349 S CA -0.458 57.652 58.200 -0.150 0.000 1.013 349 S CB 1.033 64.189 63.200 -0.074 0.000 1.076 349 S HN 0.153 nan 8.310 nan 0.000 0.534 350 Y N 0.038 120.302 120.300 -0.059 0.000 2.499 350 Y HA 0.602 5.151 4.550 -0.003 0.000 0.347 350 Y C -0.434 175.313 175.900 -0.256 0.000 0.987 350 Y CA -1.013 56.967 58.100 -0.200 0.000 1.044 350 Y CB 1.570 39.833 38.460 -0.328 0.000 1.245 350 Y HN 0.340 nan 8.280 nan 0.000 0.461 351 V N 3.759 123.614 119.914 -0.100 0.000 2.540 351 V HA 0.447 4.565 4.120 -0.003 0.000 0.302 351 V C -1.391 174.577 176.094 -0.209 0.000 1.035 351 V CA -1.130 61.126 62.300 -0.074 0.000 0.873 351 V CB 1.402 33.227 31.823 0.004 0.000 0.992 351 V HN 0.582 nan 8.190 nan 0.000 0.428 352 Y N 2.919 123.281 120.300 0.105 0.000 2.393 352 Y HA 0.715 5.263 4.550 -0.003 0.000 0.341 352 Y C -0.127 175.807 175.900 0.056 0.000 0.988 352 Y CA -1.033 57.124 58.100 0.095 0.000 1.078 352 Y CB 2.170 40.655 38.460 0.041 0.000 1.203 352 Y HN 0.319 nan 8.280 nan 0.000 0.453 353 V N 3.624 123.698 119.914 0.267 0.000 2.443 353 V HA 0.279 4.398 4.120 -0.003 0.000 0.293 353 V C -0.830 175.460 176.094 0.327 0.000 1.021 353 V CA -1.041 61.371 62.300 0.186 0.000 0.848 353 V CB 1.406 33.239 31.823 0.017 0.000 0.998 353 V HN 0.691 nan 8.190 nan 0.000 0.424 354 D N 3.303 123.864 120.400 0.268 0.000 2.256 354 D HA 0.372 5.011 4.640 -0.003 0.000 0.250 354 D C -0.871 175.653 176.300 0.373 0.000 1.093 354 D CA 0.150 54.302 54.000 0.252 0.000 0.882 354 D CB 2.124 43.014 40.800 0.150 0.000 1.185 354 D HN 0.574 nan 8.370 nan 0.000 0.437 355 Y N 1.559 122.012 120.300 0.255 0.000 2.477 355 Y HA 0.493 5.042 4.550 -0.002 0.000 0.347 355 Y C -1.685 174.254 175.900 0.066 0.000 0.981 355 Y CA -1.076 57.180 58.100 0.259 0.000 1.033 355 Y CB 1.654 40.361 38.460 0.411 0.000 1.245 355 Y HN 0.527 nan 8.280 nan 0.000 0.455 356 W N 7.371 128.010 121.300 -1.102 0.000 3.372 356 W HA 0.516 5.174 4.660 -0.003 0.000 0.315 356 W C -2.187 173.424 176.519 -1.513 0.000 1.223 356 W CA -0.519 56.009 57.345 -1.362 0.000 1.202 356 W CB 1.370 30.431 29.460 -0.664 0.000 1.367 356 W HN 0.701 nan 8.180 nan 0.000 0.531 357 D N 1.644 120.510 120.400 -2.556 0.000 2.559 357 D HA 0.243 4.881 4.640 -0.003 0.000 0.250 357 D C 0.131 175.119 176.300 -2.187 0.000 1.135 357 D CA -0.501 52.377 54.000 -1.870 0.000 0.955 357 D CB 1.469 41.806 40.800 -0.771 0.000 1.442 357 D HN 0.318 nan 8.370 nan 0.000 0.471 358 D N -0.460 119.107 120.400 -1.387 0.000 2.332 358 D HA 0.009 4.647 4.640 -0.003 0.000 0.244 358 D C 0.050 176.146 176.300 -0.339 0.000 1.136 358 D CA -0.231 53.324 54.000 -0.741 0.000 0.884 358 D CB -0.678 39.963 40.800 -0.264 0.000 0.906 358 D HN 0.342 nan 8.370 nan 0.000 0.520 359 S N -1.086 114.441 115.700 -0.288 0.000 2.645 359 S HA 0.114 4.582 4.470 -0.003 0.000 0.266 359 S C 1.165 175.707 174.600 -0.097 0.000 1.258 359 S CA -0.594 57.534 58.200 -0.120 0.000 0.990 359 S CB 1.959 65.129 63.200 -0.050 0.000 0.967 359 S HN -0.017 nan 8.310 nan 0.000 0.556 360 Q N 1.139 120.874 119.800 -0.109 0.000 2.197 360 Q HA -0.080 4.258 4.340 -0.003 0.000 0.207 360 Q C 2.118 177.839 176.000 -0.466 0.000 0.984 360 Q CA 2.173 57.884 55.803 -0.154 0.000 0.869 360 Q CB -1.147 27.569 28.738 -0.038 0.000 0.906 360 Q HN 0.927 nan 8.270 nan 0.000 0.426 361 A N -0.738 121.661 122.820 -0.703 0.000 1.948 361 A HA -0.166 4.153 4.320 -0.003 0.000 0.220 361 A C 1.590 178.660 177.584 -0.857 0.000 1.177 361 A CA 1.572 52.857 52.037 -1.254 0.000 0.636 361 A CB -0.805 17.782 19.000 -0.689 0.000 0.815 361 A HN 0.488 nan 8.150 nan 0.000 0.449 362 F N -0.280 119.497 119.950 -0.288 0.000 2.789 362 F HA 0.167 4.692 4.527 -0.003 0.000 0.300 362 F C 1.116 176.903 175.800 -0.021 0.000 1.132 362 F CA 0.059 57.976 58.000 -0.138 0.000 1.404 362 F CB 0.078 38.929 39.000 -0.248 0.000 1.114 362 F HN -0.006 nan 8.300 nan 0.000 0.584 363 R N 1.578 122.106 120.500 0.047 0.000 2.401 363 R HA 0.058 4.397 4.340 -0.003 0.000 0.299 363 R C 0.433 176.772 176.300 0.065 0.000 1.064 363 R CA -0.053 56.095 56.100 0.080 0.000 1.000 363 R CB -0.033 30.291 30.300 0.040 0.000 0.973 363 R HN 0.153 nan 8.270 nan 0.000 0.438 364 N N 1.476 120.222 118.700 0.076 0.000 2.693 364 N HA -0.246 4.492 4.740 -0.003 0.000 0.249 364 N C -0.384 175.184 175.510 0.097 0.000 1.119 364 N CA 1.033 54.132 53.050 0.081 0.000 0.717 364 N CB -0.615 37.925 38.487 0.088 0.000 1.071 364 N HN 0.684 nan 8.380 nan 0.000 0.555 365 M N 1.117 120.755 119.600 0.065 0.000 2.685 365 M HA 0.069 4.548 4.480 -0.003 0.000 0.316 365 M C 0.702 176.994 176.300 -0.012 0.000 1.523 365 M CA 0.273 55.595 55.300 0.037 0.000 1.472 365 M CB 0.150 32.736 32.600 -0.024 0.000 1.525 365 M HN -0.020 nan 8.290 nan 0.000 0.471 366 V N 4.412 124.305 119.914 -0.034 0.000 3.250 366 V HA 0.090 4.208 4.120 -0.003 0.000 0.240 366 V C -0.561 175.304 176.094 -0.382 0.000 1.275 366 V CA 0.321 62.466 62.300 -0.259 0.000 1.206 366 V CB 0.247 31.818 31.823 -0.420 0.000 0.976 366 V HN 0.627 nan 8.190 nan 0.000 0.467 367 Y N 0.440 120.770 120.300 0.049 0.000 2.388 367 Y HA 0.696 5.244 4.550 -0.003 0.000 0.328 367 Y C -0.363 175.553 175.900 0.026 0.000 0.963 367 Y CA -0.724 57.387 58.100 0.018 0.000 1.240 367 Y CB 1.561 40.019 38.460 -0.004 0.000 1.118 367 Y HN -0.146 nan 8.280 nan 0.000 0.484 368 V N 4.718 124.705 119.914 0.123 0.000 2.555 368 V HA 0.582 4.700 4.120 -0.003 0.000 0.302 368 V C -0.270 175.860 176.094 0.059 0.000 1.038 368 V CA -0.976 61.373 62.300 0.080 0.000 0.887 368 V CB 2.035 33.875 31.823 0.029 0.000 0.991 368 V HN 0.654 nan 8.190 nan 0.000 0.434 369 R N 2.102 122.634 120.500 0.054 0.000 2.854 369 R HA 0.474 4.813 4.340 -0.003 0.000 0.271 369 R C 0.177 176.499 176.300 0.036 0.000 0.996 369 R CA -0.132 55.989 56.100 0.035 0.000 0.961 369 R CB 1.943 32.259 30.300 0.026 0.000 1.182 369 R HN 0.842 nan 8.270 nan 0.000 0.479 370 S N 0.749 116.465 115.700 0.028 0.000 3.549 370 S HA -0.218 4.250 4.470 -0.003 0.000 0.366 370 S C 0.066 174.696 174.600 0.050 0.000 1.012 370 S CA 0.493 58.713 58.200 0.033 0.000 1.141 370 S CB -1.472 61.746 63.200 0.029 0.000 0.910 370 S HN 0.473 nan 8.310 nan 0.000 0.471 371 L N 1.367 122.616 121.223 0.044 0.000 2.418 371 L HA 0.585 4.923 4.340 -0.003 0.000 0.274 371 L C 0.196 177.106 176.870 0.068 0.000 1.135 371 L CA 0.649 55.522 54.840 0.056 0.000 0.870 371 L CB 0.206 42.270 42.059 0.009 0.000 1.154 371 L HN 0.421 nan 8.230 nan 0.000 0.462 372 A N 4.579 127.468 122.820 0.115 0.000 2.455 372 A HA 0.967 5.285 4.320 -0.003 0.000 0.300 372 A C -1.109 176.583 177.584 0.180 0.000 1.040 372 A CA -0.001 52.105 52.037 0.114 0.000 0.697 372 A CB 1.489 20.541 19.000 0.088 0.000 1.265 372 A HN 1.249 nan 8.150 nan 0.000 0.407 373 A N 1.798 124.720 122.820 0.170 0.000 2.539 373 A HA 0.845 5.163 4.320 -0.003 0.000 0.296 373 A C -1.265 176.405 177.584 0.143 0.000 1.073 373 A CA -0.666 51.508 52.037 0.229 0.000 0.700 373 A CB 1.537 20.760 19.000 0.372 0.000 1.296 373 A HN 0.756 nan 8.150 nan 0.000 0.405 374 N N 1.220 119.990 118.700 0.116 0.000 2.410 374 N HA 0.605 5.343 4.740 -0.003 0.000 0.287 374 N C -1.871 173.660 175.510 0.034 0.000 1.044 374 N CA -0.153 52.937 53.050 0.066 0.000 0.881 374 N CB 1.310 39.830 38.487 0.053 0.000 1.405 374 N HN 0.628 nan 8.380 nan 0.000 0.490 375 L N 2.258 123.496 121.223 0.024 0.000 2.381 375 L HA 0.466 4.804 4.340 -0.003 0.000 0.268 375 L C 0.568 177.475 176.870 0.062 0.000 0.997 375 L CA -0.809 54.035 54.840 0.007 0.000 0.818 375 L CB 2.227 44.267 42.059 -0.032 0.000 1.310 375 L HN 0.442 nan 8.230 nan 0.000 0.416 376 N N -0.132 118.600 118.700 0.054 0.000 2.347 376 N HA 0.271 5.009 4.740 -0.003 0.000 0.253 376 N C -0.424 175.145 175.510 0.098 0.000 1.274 376 N CA -0.328 52.761 53.050 0.066 0.000 0.941 376 N CB 0.967 39.476 38.487 0.037 0.000 1.200 376 N HN 0.639 nan 8.380 nan 0.000 0.514 377 S N -0.659 115.087 115.700 0.076 0.000 2.722 377 S HA 0.662 5.131 4.470 -0.003 0.000 0.292 377 S C -0.566 174.007 174.600 -0.046 0.000 1.135 377 S CA -0.734 57.479 58.200 0.021 0.000 1.003 377 S CB 1.883 65.105 63.200 0.037 0.000 1.067 377 S HN 0.328 nan 8.310 nan 0.000 0.546 378 V N 0.825 120.656 119.914 -0.140 0.000 3.087 378 V HA 0.576 4.694 4.120 -0.003 0.000 0.306 378 V C -1.664 174.328 176.094 -0.169 0.000 1.187 378 V CA -1.113 61.116 62.300 -0.118 0.000 0.999 378 V CB 1.889 33.654 31.823 -0.097 0.000 1.049 378 V HN 0.997 nan 8.190 nan 0.000 0.431 379 I N 4.571 125.068 120.570 -0.121 0.000 2.354 379 I HA 0.477 4.645 4.170 -0.003 0.000 0.292 379 I C -0.640 175.352 176.117 -0.209 0.000 0.989 379 I CA -0.348 60.877 61.300 -0.124 0.000 1.188 379 I CB 1.462 39.437 38.000 -0.040 0.000 1.342 379 I HN 0.505 nan 8.210 nan 0.000 0.457 380 C N 4.131 123.258 119.300 -0.288 0.000 2.322 380 C HA 0.653 5.111 4.460 -0.003 0.000 0.324 380 C C 0.526 175.452 174.990 -0.107 0.000 1.284 380 C CA -0.499 58.236 59.018 -0.472 0.000 1.606 380 C CB 0.911 28.323 27.740 -0.548 0.000 2.251 380 C HN 0.799 nan 8.230 nan 0.000 0.502 381 T N 0.198 114.793 114.554 0.068 0.000 2.887 381 T HA 0.713 5.062 4.350 -0.003 0.000 0.288 381 T C 0.052 174.792 174.700 0.066 0.000 1.021 381 T CA -0.321 61.816 62.100 0.063 0.000 1.000 381 T CB 1.704 70.613 68.868 0.069 0.000 1.034 381 T HN 0.908 nan 8.240 nan 0.000 0.467 382 G N 0.493 109.296 108.800 0.006 0.000 2.370 382 G HA2 0.539 4.497 3.960 -0.003 0.000 0.272 382 G HA3 0.539 4.497 3.960 -0.003 0.000 0.272 382 G C 0.382 175.270 174.900 -0.021 0.000 1.208 382 G CA -0.505 44.573 45.100 -0.036 0.000 0.856 382 G HN 1.012 nan 8.290 nan 0.000 0.500 383 G N 1.112 109.895 108.800 -0.029 0.000 2.522 383 G HA2 0.472 4.431 3.960 -0.003 0.000 0.304 383 G HA3 0.472 4.431 3.960 -0.003 0.000 0.304 383 G C -0.513 174.369 174.900 -0.029 0.000 1.210 383 G CA -0.592 44.492 45.100 -0.026 0.000 0.960 383 G HN 0.510 nan 8.290 nan 0.000 0.497 384 D N -1.201 119.182 120.400 -0.029 0.000 2.357 384 D HA 0.346 4.984 4.640 -0.003 0.000 0.242 384 D C -1.067 175.217 176.300 -0.027 0.000 1.153 384 D CA 0.681 54.663 54.000 -0.031 0.000 0.918 384 D CB 1.216 41.989 40.800 -0.045 0.000 1.181 384 D HN 0.241 nan 8.370 nan 0.000 0.435 385 Y N 0.144 120.319 120.300 -0.207 0.000 2.301 385 Y HA 0.208 4.756 4.550 -0.003 0.000 0.325 385 Y C -1.012 174.605 175.900 -0.472 0.000 1.103 385 Y CA -0.509 57.373 58.100 -0.363 0.000 1.182 385 Y CB 1.095 39.272 38.460 -0.471 0.000 1.139 385 Y HN 0.167 nan 8.280 nan 0.000 0.443 386 S N 5.806 121.012 115.700 -0.824 0.000 2.545 386 S HA 0.405 4.874 4.470 -0.003 0.000 0.275 386 S C -0.939 173.079 174.600 -0.969 0.000 1.299 386 S CA -0.237 57.599 58.200 -0.607 0.000 1.048 386 S CB 0.158 63.150 63.200 -0.347 0.000 0.938 386 S HN 0.471 nan 8.310 nan 0.000 0.496 387 F N 1.893 121.473 119.950 -0.617 0.000 2.303 387 F HA 0.395 4.921 4.527 -0.002 0.000 0.368 387 F C 0.816 176.180 175.800 -0.726 0.000 1.105 387 F CA -0.945 56.642 58.000 -0.689 0.000 1.153 387 F CB 0.217 38.677 39.000 -0.900 0.000 1.362 387 F HN 0.650 nan 8.300 nan 0.000 0.511 388 A N 5.948 128.282 122.820 -0.809 0.000 2.770 388 A HA 0.322 4.640 4.320 -0.003 0.000 0.292 388 A C 0.273 177.576 177.584 -0.468 0.000 1.604 388 A CA -0.214 50.909 52.037 -1.524 0.000 1.271 388 A CB -0.897 17.419 19.000 -1.141 0.000 1.075 388 A HN 0.746 nan 8.150 nan 0.000 0.573 389 L N 3.008 124.088 121.223 -0.238 0.000 2.452 389 L HA 0.162 4.500 4.340 -0.003 0.000 0.267 389 L C -1.269 175.626 176.870 0.042 0.000 1.188 389 L CA -1.684 53.163 54.840 0.012 0.000 0.821 389 L CB 0.458 42.653 42.059 0.226 0.000 1.102 389 L HN 0.371 nan 8.230 nan 0.000 0.470 390 P HA -0.083 nan 4.420 nan 0.000 0.218 390 P C -0.413 176.947 177.300 0.100 0.000 1.149 390 P CA 0.956 63.978 63.100 -0.129 0.000 0.817 390 P CB 0.313 31.853 31.700 -0.267 0.000 0.785 391 V N -2.432 117.601 119.914 0.197 0.000 2.932 391 V HA 0.699 4.817 4.120 -0.003 0.000 0.307 391 V C 0.137 176.396 176.094 0.275 0.000 1.147 391 V CA -0.175 62.273 62.300 0.248 0.000 0.951 391 V CB 1.427 33.406 31.823 0.260 0.000 1.031 391 V HN 0.365 nan 8.190 nan 0.000 0.426 392 G N 2.951 111.840 108.800 0.148 0.000 2.566 392 G HA2 0.002 3.960 3.960 -0.003 0.000 0.599 392 G HA3 0.002 3.960 3.960 -0.003 0.000 0.599 392 G C -1.038 173.879 174.900 0.029 0.000 1.292 392 G CA -0.667 44.498 45.100 0.109 0.000 0.922 392 G HN 0.623 nan 8.290 nan 0.000 0.514 393 Q N -1.375 118.428 119.800 0.004 0.000 2.414 393 Q HA 0.433 4.772 4.340 -0.003 0.000 0.206 393 Q C -0.380 175.688 176.000 0.113 0.000 1.058 393 Q CA 0.018 55.771 55.803 -0.083 0.000 1.025 393 Q CB 0.634 29.333 28.738 -0.065 0.000 1.196 393 Q HN 0.551 nan 8.270 nan 0.000 0.586 394 W N 1.121 122.377 121.300 -0.074 0.000 2.475 394 W HA 0.389 5.047 4.660 -0.003 0.000 0.317 394 W C -2.006 174.406 176.519 -0.179 0.000 1.046 394 W CA -2.657 54.619 57.345 -0.114 0.000 1.215 394 W CB 0.229 29.636 29.460 -0.089 0.000 1.335 394 W HN 0.360 nan 8.180 nan 0.000 0.471 395 P HA 0.107 nan 4.420 nan 0.000 0.269 395 P C -0.633 176.652 177.300 -0.025 0.000 1.215 395 P CA 0.116 63.044 63.100 -0.286 0.000 0.780 395 P CB 0.783 31.897 31.700 -0.976 0.000 0.898 396 V N 3.365 123.274 119.914 -0.009 0.000 2.509 396 V HA 0.237 4.356 4.120 -0.003 0.000 0.289 396 V C -0.010 176.119 176.094 0.057 0.000 1.026 396 V CA -0.489 61.840 62.300 0.049 0.000 0.872 396 V CB 1.366 33.191 31.823 0.002 0.000 1.017 396 V HN 0.588 nan 8.190 nan 0.000 0.436 397 M N 3.778 123.485 119.600 0.178 0.000 2.238 397 M HA 0.390 4.868 4.480 -0.003 0.000 0.350 397 M C 0.021 176.339 176.300 0.029 0.000 1.321 397 M CA 1.099 56.455 55.300 0.093 0.000 1.097 397 M CB 0.773 33.437 32.600 0.107 0.000 1.713 397 M HN 0.829 nan 8.290 nan 0.000 0.455 398 T N 3.191 117.759 114.554 0.024 0.000 2.868 398 T HA 0.742 5.090 4.350 -0.003 0.000 0.306 398 T C -0.297 174.433 174.700 0.049 0.000 1.224 398 T CA 0.500 62.610 62.100 0.016 0.000 1.012 398 T CB 1.283 70.152 68.868 0.003 0.000 1.221 398 T HN 1.263 nan 8.240 nan 0.000 0.499 399 G N 0.878 109.697 108.800 0.032 0.000 2.693 399 G HA2 0.422 4.381 3.960 -0.003 0.000 0.226 399 G HA3 0.422 4.381 3.960 -0.003 0.000 0.226 399 G C 0.479 175.433 174.900 0.089 0.000 1.354 399 G CA 0.262 45.396 45.100 0.055 0.000 0.873 399 G HN 2.608 nan 8.290 nan 0.000 0.562 400 G N -2.163 106.716 108.800 0.131 0.000 2.911 400 G HA2 0.599 4.558 3.960 -0.003 0.000 0.686 400 G HA3 0.599 4.558 3.960 -0.003 0.000 0.686 400 G C -0.128 174.823 174.900 0.085 0.000 1.136 400 G CA 0.840 46.042 45.100 0.171 0.000 0.764 400 G HN 3.008 nan 8.290 nan 0.000 0.626 401 A N 0.293 123.179 122.820 0.111 0.000 2.594 401 A HA 1.096 5.414 4.320 -0.003 0.000 0.296 401 A C -0.240 177.389 177.584 0.075 0.000 1.056 401 A CA 0.304 52.381 52.037 0.066 0.000 0.693 401 A CB 1.482 20.524 19.000 0.069 0.000 1.278 401 A HN 2.564 nan 8.150 nan 0.000 0.408 402 V N -0.808 119.115 119.914 0.015 0.000 2.971 402 V HA 0.943 5.061 4.120 -0.003 0.000 0.309 402 V C -0.220 175.848 176.094 -0.044 0.000 1.130 402 V CA -0.200 62.107 62.300 0.012 0.000 0.964 402 V CB 1.542 33.363 31.823 -0.003 0.000 1.029 402 V HN 1.756 nan 8.190 nan 0.000 0.427 403 S N 3.412 119.088 115.700 -0.040 0.000 2.475 403 S HA 0.842 5.311 4.470 -0.003 0.000 0.298 403 S C -0.809 173.592 174.600 -0.332 0.000 1.119 403 S CA -0.679 57.420 58.200 -0.169 0.000 1.085 403 S CB 1.368 64.514 63.200 -0.091 0.000 1.028 403 S HN 0.763 nan 8.310 nan 0.000 0.489 404 L N 4.141 125.124 121.223 -0.399 0.000 2.292 404 L HA 0.448 4.786 4.340 -0.003 0.000 0.284 404 L C 0.106 176.738 176.870 -0.396 0.000 1.065 404 L CA 0.112 54.763 54.840 -0.315 0.000 0.806 404 L CB 0.506 42.308 42.059 -0.429 0.000 1.175 404 L HN 0.720 nan 8.230 nan 0.000 0.431 405 H N 1.322 120.553 119.070 0.268 0.000 2.658 405 H HA 0.221 4.775 4.556 -0.003 0.000 0.337 405 H C -0.300 175.199 175.328 0.286 0.000 1.009 405 H CA -0.637 55.562 56.048 0.251 0.000 1.231 405 H CB 2.079 31.921 29.762 0.133 0.000 1.508 405 H HN 0.526 nan 8.280 nan 0.000 0.517 406 S N 2.253 118.131 115.700 0.298 0.000 2.563 406 S HA 0.225 4.693 4.470 -0.003 0.000 0.294 406 S C 0.518 175.101 174.600 -0.029 0.000 1.279 406 S CA 0.052 58.211 58.200 -0.068 0.000 1.069 406 S CB -0.162 63.008 63.200 -0.049 0.000 0.828 406 S HN 0.790 nan 8.310 nan 0.000 0.497 407 A N 4.084 126.823 122.820 -0.135 0.000 3.415 407 A HA 0.673 4.991 4.320 -0.003 0.000 0.244 407 A C 0.439 177.963 177.584 -0.099 0.000 0.988 407 A CA 0.047 52.055 52.037 -0.048 0.000 0.991 407 A CB -0.321 18.707 19.000 0.047 0.000 1.240 407 A HN 1.964 nan 8.150 nan 0.000 0.541 408 G N -0.918 107.830 108.800 -0.086 0.000 2.539 408 G HA2 0.427 4.385 3.960 -0.003 0.000 0.686 408 G HA3 0.427 4.385 3.960 -0.003 0.000 0.686 408 G C -1.136 173.705 174.900 -0.098 0.000 1.258 408 G CA -0.242 44.811 45.100 -0.078 0.000 0.846 408 G HN 1.396 nan 8.290 nan 0.000 0.647 409 V N 0.008 119.855 119.914 -0.112 0.000 2.932 409 V HA 0.919 5.038 4.120 -0.003 0.000 0.307 409 V C 0.184 176.157 176.094 -0.201 0.000 1.147 409 V CA 0.045 62.206 62.300 -0.232 0.000 0.951 409 V CB 1.829 33.474 31.823 -0.296 0.000 1.031 409 V HN 1.632 nan 8.190 nan 0.000 0.426 410 T N 2.836 117.249 114.554 -0.235 0.000 2.816 410 T HA 0.684 5.033 4.350 -0.003 0.000 0.299 410 T C -1.223 173.365 174.700 -0.187 0.000 1.230 410 T CA -0.508 61.492 62.100 -0.167 0.000 1.007 410 T CB 1.488 70.286 68.868 -0.116 0.000 1.289 410 T HN 0.512 nan 8.240 nan 0.000 0.508 411 L N 2.743 123.883 121.223 -0.139 0.000 2.418 411 L HA 0.690 5.029 4.340 -0.003 0.000 0.265 411 L C 0.468 177.272 176.870 -0.109 0.000 1.143 411 L CA -0.487 54.277 54.840 -0.126 0.000 0.809 411 L CB 1.280 43.276 42.059 -0.105 0.000 1.124 411 L HN 0.920 nan 8.230 nan 0.000 0.456 412 S N 0.041 115.681 115.700 -0.099 0.000 2.672 412 S HA 0.616 5.084 4.470 -0.003 0.000 0.271 412 S C -0.874 173.639 174.600 -0.146 0.000 1.171 412 S CA -0.819 57.320 58.200 -0.101 0.000 0.817 412 S CB 2.116 65.266 63.200 -0.083 0.000 1.150 412 S HN 0.479 nan 8.310 nan 0.000 0.478 413 T N 1.548 115.956 114.554 -0.243 0.000 2.886 413 T HA 0.504 4.852 4.350 -0.003 0.000 0.292 413 T C -1.285 173.068 174.700 -0.579 0.000 1.012 413 T CA -0.575 61.230 62.100 -0.493 0.000 0.982 413 T CB 1.606 69.972 68.868 -0.837 0.000 1.018 413 T HN 0.600 nan 8.240 nan 0.000 0.451 414 Q N 2.048 121.549 119.800 -0.498 0.000 2.390 414 Q HA 0.321 4.660 4.340 -0.003 0.000 0.249 414 Q C -0.943 174.780 176.000 -0.461 0.000 0.996 414 Q CA -0.399 55.196 55.803 -0.347 0.000 0.899 414 Q CB 0.538 29.119 28.738 -0.262 0.000 1.216 414 Q HN 0.544 nan 8.270 nan 0.000 0.465 415 F N 2.271 122.159 119.950 -0.103 0.000 2.509 415 F HA 0.056 4.581 4.527 -0.003 0.000 0.350 415 F C 1.340 177.082 175.800 -0.097 0.000 1.220 415 F CA -0.333 57.606 58.000 -0.102 0.000 1.151 415 F CB 0.034 38.999 39.000 -0.058 0.000 1.379 415 F HN 0.298 nan 8.300 nan 0.000 0.610 416 T N -2.081 112.432 114.554 -0.068 0.000 2.816 416 T HA 0.109 4.458 4.350 -0.003 0.000 0.282 416 T C 1.207 175.931 174.700 0.041 0.000 0.993 416 T CA -0.890 61.177 62.100 -0.056 0.000 0.994 416 T CB 0.990 69.726 68.868 -0.219 0.000 1.025 416 T HN 0.407 nan 8.240 nan 0.000 0.529 417 D N -0.356 120.085 120.400 0.070 0.000 2.239 417 D HA -0.059 4.580 4.640 -0.003 0.000 0.202 417 D C 0.769 177.172 176.300 0.171 0.000 0.993 417 D CA 1.271 55.327 54.000 0.094 0.000 0.874 417 D CB -0.129 40.713 40.800 0.070 0.000 0.922 417 D HN 0.510 nan 8.370 nan 0.000 0.464 418 F N 0.376 120.290 119.950 -0.061 0.000 2.129 418 F HA 0.174 4.701 4.527 -0.001 0.000 0.234 418 F C 0.221 175.962 175.800 -0.097 0.000 1.092 418 F CA -0.399 57.559 58.000 -0.070 0.000 1.242 418 F CB -0.314 38.641 39.000 -0.076 0.000 1.604 418 F HN -0.394 nan 8.300 nan 0.000 0.527 419 V N 1.840 121.546 119.914 -0.346 0.000 2.775 419 V HA 0.264 4.383 4.120 -0.003 0.000 0.299 419 V C -0.073 175.796 176.094 -0.375 0.000 1.062 419 V CA -0.354 61.640 62.300 -0.511 0.000 1.063 419 V CB 0.897 32.375 31.823 -0.576 0.000 0.994 419 V HN 0.369 nan 8.190 nan 0.000 0.483 420 S N 5.319 120.814 115.700 -0.341 0.000 2.474 420 S HA 0.507 4.975 4.470 -0.003 0.000 0.320 420 S C -0.294 174.038 174.600 -0.447 0.000 1.067 420 S CA -0.468 57.519 58.200 -0.355 0.000 1.127 420 S CB 0.096 63.169 63.200 -0.212 0.000 0.971 420 S HN 0.484 nan 8.310 nan 0.000 0.472 421 L N 3.673 124.550 121.223 -0.576 0.000 2.360 421 L HA 0.270 4.608 4.340 -0.003 0.000 0.276 421 L C 0.262 176.937 176.870 -0.324 0.000 1.121 421 L CA -0.523 53.945 54.840 -0.621 0.000 0.845 421 L CB -0.079 41.361 42.059 -1.031 0.000 1.143 421 L HN 0.485 nan 8.230 nan 0.000 0.452 422 N N 1.810 120.459 118.700 -0.086 0.000 2.431 422 N HA 0.218 4.957 4.740 -0.003 0.000 0.265 422 N C -0.694 174.963 175.510 0.246 0.000 1.184 422 N CA 0.085 53.161 53.050 0.043 0.000 0.943 422 N CB 0.752 39.300 38.487 0.101 0.000 1.080 422 N HN 0.574 nan 8.380 nan 0.000 0.477 423 S N 1.212 116.986 115.700 0.123 0.000 2.740 423 S HA 0.565 5.034 4.470 -0.003 0.000 0.300 423 S C -0.765 173.900 174.600 0.108 0.000 1.147 423 S CA -0.841 57.483 58.200 0.206 0.000 0.871 423 S CB 1.192 64.448 63.200 0.094 0.000 1.173 423 S HN 0.249 nan 8.310 nan 0.000 0.510 424 L N 1.578 122.862 121.223 0.103 0.000 2.333 424 L HA 0.573 4.912 4.340 -0.003 0.000 0.280 424 L C -0.102 176.588 176.870 -0.299 0.000 1.004 424 L CA -0.499 54.209 54.840 -0.218 0.000 0.820 424 L CB 1.569 43.370 42.059 -0.430 0.000 1.247 424 L HN 0.513 nan 8.230 nan 0.000 0.416 425 R N 3.089 123.387 120.500 -0.337 0.000 2.215 425 R HA 0.441 4.779 4.340 -0.003 0.000 0.336 425 R C -1.462 174.656 176.300 -0.304 0.000 0.996 425 R CA -0.424 55.566 56.100 -0.183 0.000 0.847 425 R CB 0.540 30.788 30.300 -0.085 0.000 1.127 425 R HN 0.295 nan 8.270 nan 0.000 0.465 426 F N 3.751 123.700 119.950 -0.001 0.000 2.405 426 F HA 0.394 4.919 4.527 -0.003 0.000 0.355 426 F C 0.827 176.445 175.800 -0.303 0.000 1.121 426 F CA -0.525 57.354 58.000 -0.202 0.000 1.112 426 F CB 1.166 40.015 39.000 -0.251 0.000 1.126 426 F HN 0.339 nan 8.300 nan 0.000 0.481 427 R N 3.423 123.775 120.500 -0.248 0.000 2.428 427 R HA 0.605 4.943 4.340 -0.003 0.000 0.294 427 R C -1.823 174.140 176.300 -0.562 0.000 1.000 427 R CA -0.408 55.465 56.100 -0.379 0.000 0.960 427 R CB 0.701 30.778 30.300 -0.373 0.000 1.076 427 R HN 0.518 nan 8.270 nan 0.000 0.475 428 F N 3.649 123.485 119.950 -0.190 0.000 2.518 428 F HA 0.407 4.933 4.527 -0.003 0.000 0.323 428 F C 0.170 176.037 175.800 0.112 0.000 1.129 428 F CA -0.891 57.087 58.000 -0.038 0.000 0.920 428 F CB 1.647 40.592 39.000 -0.092 0.000 1.160 428 F HN 0.468 nan 8.300 nan 0.000 0.440 429 R N 3.206 123.918 120.500 0.354 0.000 2.528 429 R HA 0.821 5.159 4.340 -0.003 0.000 0.271 429 R C -1.447 174.987 176.300 0.224 0.000 1.056 429 R CA -0.687 55.592 56.100 0.298 0.000 1.117 429 R CB 1.034 31.490 30.300 0.260 0.000 1.085 429 R HN 0.665 nan 8.270 nan 0.000 0.530 430 L N 0.902 122.193 121.223 0.114 0.000 2.330 430 L HA 0.532 4.871 4.340 -0.003 0.000 0.271 430 L C -0.417 176.531 176.870 0.130 0.000 1.013 430 L CA -1.049 53.856 54.840 0.107 0.000 0.816 430 L CB 2.446 44.522 42.059 0.030 0.000 1.287 430 L HN 0.749 nan 8.230 nan 0.000 0.435 431 T N 1.065 115.713 114.554 0.157 0.000 2.879 431 T HA 0.362 4.710 4.350 -0.003 0.000 0.290 431 T C -0.274 174.485 174.700 0.097 0.000 0.993 431 T CA -0.516 61.663 62.100 0.133 0.000 0.975 431 T CB 1.913 70.906 68.868 0.207 0.000 0.981 431 T HN 0.441 nan 8.240 nan 0.000 0.439 432 V N 1.548 121.506 119.914 0.073 0.000 2.963 432 V HA 0.632 4.750 4.120 -0.003 0.000 0.306 432 V C -0.078 176.071 176.094 0.091 0.000 1.077 432 V CA -0.144 62.219 62.300 0.105 0.000 1.124 432 V CB 0.707 32.614 31.823 0.140 0.000 0.987 432 V HN 0.794 nan 8.190 nan 0.000 0.487 433 E N 0.863 121.154 120.200 0.152 0.000 2.459 433 E HA 0.475 4.824 4.350 -0.003 0.000 0.275 433 E C -1.089 175.650 176.600 0.232 0.000 0.987 433 E CA -0.935 55.545 56.400 0.134 0.000 0.828 433 E CB 1.362 31.117 29.700 0.092 0.000 1.428 433 E HN 0.805 nan 8.360 nan 0.000 0.457 434 E N 2.225 122.536 120.200 0.185 0.000 2.349 434 E HA 0.312 4.661 4.350 -0.003 0.000 0.265 434 E C -1.969 174.701 176.600 0.116 0.000 1.064 434 E CA -1.551 54.965 56.400 0.193 0.000 0.886 434 E CB 0.462 30.243 29.700 0.136 0.000 1.036 434 E HN 0.204 nan 8.360 nan 0.000 0.413 435 P HA 0.106 nan 4.420 nan 0.000 0.286 435 P C -0.318 176.978 177.300 -0.007 0.000 1.261 435 P CA -0.464 62.669 63.100 0.054 0.000 0.821 435 P CB 1.068 32.782 31.700 0.023 0.000 1.013 436 S N 2.089 117.663 115.700 -0.211 0.000 2.598 436 S HA 0.397 4.865 4.470 -0.003 0.000 0.256 436 S C 0.182 174.632 174.600 -0.250 0.000 1.350 436 S CA -0.363 57.471 58.200 -0.611 0.000 0.984 436 S CB -0.314 62.209 63.200 -1.130 0.000 0.930 436 S HN 0.467 nan 8.310 nan 0.000 0.577 437 F N -0.954 118.835 119.950 -0.269 0.000 2.523 437 F HA 0.903 5.428 4.527 -0.002 0.000 0.329 437 F C -0.092 175.627 175.800 -0.135 0.000 1.061 437 F CA -0.605 57.297 58.000 -0.164 0.000 0.967 437 F CB 1.390 40.306 39.000 -0.139 0.000 1.218 437 F HN 0.921 nan 8.300 nan 0.000 0.480 438 S N 0.868 116.649 115.700 0.135 0.000 2.672 438 S HA 0.774 5.242 4.470 -0.003 0.000 0.271 438 S C -1.524 173.098 174.600 0.037 0.000 1.171 438 S CA -1.003 57.217 58.200 0.034 0.000 0.817 438 S CB 1.455 64.621 63.200 -0.058 0.000 1.150 438 S HN 0.767 nan 8.310 nan 0.000 0.478 439 I N 2.315 122.853 120.570 -0.053 0.000 2.439 439 I HA 0.326 4.495 4.170 -0.003 0.000 0.283 439 I C 0.401 176.426 176.117 -0.154 0.000 1.023 439 I CA -0.542 60.677 61.300 -0.135 0.000 1.100 439 I CB 2.032 39.856 38.000 -0.294 0.000 1.238 439 I HN 0.911 nan 8.210 nan 0.000 0.445 440 T N 2.396 116.884 114.554 -0.109 0.000 2.906 440 T HA 0.195 4.544 4.350 -0.003 0.000 0.320 440 T C 0.830 175.452 174.700 -0.129 0.000 1.088 440 T CA -0.184 61.860 62.100 -0.092 0.000 1.120 440 T CB 0.442 69.275 68.868 -0.059 0.000 1.000 440 T HN 0.791 nan 8.240 nan 0.000 0.550 441 R N -1.141 119.309 120.500 -0.083 0.000 3.776 441 R HA -0.148 4.191 4.340 -0.003 0.000 0.312 441 R C 0.264 176.530 176.300 -0.057 0.000 1.181 441 R CA 0.978 57.039 56.100 -0.064 0.000 0.836 441 R CB -2.975 27.276 30.300 -0.081 0.000 1.324 441 R HN 1.201 nan 8.270 nan 0.000 0.501 442 T N -4.994 109.519 114.554 -0.069 0.000 2.711 442 T HA 0.445 4.793 4.350 -0.003 0.000 0.302 442 T C 0.225 174.933 174.700 0.014 0.000 1.373 442 T CA -1.200 60.882 62.100 -0.030 0.000 1.000 442 T CB 1.730 70.389 68.868 -0.348 0.000 1.483 442 T HN 0.108 nan 8.240 nan 0.000 0.499 443 R N -0.081 120.482 120.500 0.104 0.000 2.334 443 R HA 0.347 4.686 4.340 -0.003 0.000 0.220 443 R C -0.052 176.289 176.300 0.069 0.000 0.917 443 R CA -0.127 56.026 56.100 0.088 0.000 1.073 443 R CB 0.208 30.581 30.300 0.121 0.000 1.056 443 R HN 0.430 nan 8.270 nan 0.000 0.506 444 V N 2.064 122.001 119.914 0.039 0.000 2.455 444 V HA 0.146 4.264 4.120 -0.003 0.000 0.273 444 V C 0.244 176.319 176.094 -0.032 0.000 1.045 444 V CA 0.091 62.412 62.300 0.035 0.000 0.976 444 V CB 0.982 32.832 31.823 0.046 0.000 0.993 444 V HN 0.371 nan 8.190 nan 0.000 0.475 445 S N 4.351 120.010 115.700 -0.068 0.000 2.636 445 S HA 0.626 5.094 4.470 -0.003 0.000 0.266 445 S C -0.272 174.204 174.600 -0.206 0.000 1.147 445 S CA -1.094 57.025 58.200 -0.135 0.000 0.815 445 S CB 1.574 64.725 63.200 -0.081 0.000 1.119 445 S HN 0.559 nan 8.310 nan 0.000 0.470 446 R N -0.596 119.740 120.500 -0.272 0.000 3.758 446 R HA -0.128 4.210 4.340 -0.003 0.000 0.299 446 R C -0.779 175.240 176.300 -0.467 0.000 1.182 446 R CA 0.617 56.526 56.100 -0.320 0.000 0.809 446 R CB -2.768 27.461 30.300 -0.118 0.000 1.249 446 R HN 0.718 nan 8.270 nan 0.000 0.497 447 L N 0.473 121.249 121.223 -0.745 0.000 2.343 447 L HA 0.452 4.790 4.340 -0.003 0.000 0.275 447 L C 0.210 176.473 176.870 -1.012 0.000 1.056 447 L CA -0.749 53.590 54.840 -0.836 0.000 0.804 447 L CB 0.835 42.156 42.059 -1.230 0.000 1.203 447 L HN -0.113 nan 8.230 nan 0.000 0.440 448 Y N 0.862 121.043 120.300 -0.199 0.000 2.377 448 Y HA 0.744 5.292 4.550 -0.003 0.000 0.339 448 Y C 0.685 176.733 175.900 0.247 0.000 1.011 448 Y CA -0.153 57.969 58.100 0.037 0.000 1.093 448 Y CB 2.107 40.590 38.460 0.038 0.000 1.201 448 Y HN 0.702 nan 8.280 nan 0.000 0.455 449 G N 1.325 110.376 108.800 0.418 0.000 2.359 449 G HA2 0.194 4.152 3.960 -0.003 0.000 0.303 449 G HA3 0.194 4.152 3.960 -0.003 0.000 0.303 449 G C -2.668 172.324 174.900 0.154 0.000 1.293 449 G CA -1.211 44.054 45.100 0.275 0.000 0.964 449 G HN 0.530 nan 8.290 nan 0.000 0.531 450 L N 1.660 122.883 121.223 0.001 0.000 2.294 450 L HA 0.715 5.053 4.340 -0.003 0.000 0.283 450 L C -2.288 174.487 176.870 -0.159 0.000 1.015 450 L CA -2.043 52.738 54.840 -0.099 0.000 0.831 450 L CB 1.657 43.659 42.059 -0.095 0.000 1.217 450 L HN 0.346 nan 8.230 nan 0.000 0.420 451 P HA 0.241 nan 4.420 nan 0.000 0.274 451 P C -0.355 176.673 177.300 -0.453 0.000 1.237 451 P CA -0.281 62.540 63.100 -0.464 0.000 0.793 451 P CB 0.956 32.224 31.700 -0.719 0.000 0.977 452 A N 1.645 124.081 122.820 -0.640 0.000 2.238 452 A HA 0.178 4.496 4.320 -0.003 0.000 0.208 452 A C 1.902 179.065 177.584 -0.702 0.000 1.177 452 A CA 1.155 52.500 52.037 -1.154 0.000 0.804 452 A CB -1.341 16.865 19.000 -1.323 0.000 0.823 452 A HN 0.522 nan 8.150 nan 0.000 0.482 453 A N 0.273 122.753 122.820 -0.566 0.000 1.877 453 A HA -0.098 4.221 4.320 -0.003 0.000 0.216 453 A C 1.261 178.544 177.584 -0.501 0.000 1.186 453 A CA 1.727 53.370 52.037 -0.657 0.000 0.620 453 A CB -0.189 18.430 19.000 -0.636 0.000 0.822 453 A HN 0.500 nan 8.150 nan 0.000 0.443 454 N N -1.824 116.692 118.700 -0.308 0.000 2.666 454 N HA 0.153 4.892 4.740 -0.003 0.000 0.253 454 N C -2.380 173.065 175.510 -0.109 0.000 1.621 454 N CA -1.048 51.914 53.050 -0.145 0.000 0.785 454 N CB 0.874 39.340 38.487 -0.035 0.000 1.332 454 N HN 0.035 nan 8.380 nan 0.000 0.514 455 P HA -0.055 nan 4.420 nan 0.000 0.222 455 P C 0.384 177.798 177.300 0.191 0.000 1.147 455 P CA 0.918 63.967 63.100 -0.085 0.000 0.790 455 P CB 0.481 32.002 31.700 -0.299 0.000 0.780 456 N N -0.165 118.641 118.700 0.177 0.000 2.463 456 N HA -0.070 4.669 4.740 -0.003 0.000 0.181 456 N C 0.631 176.104 175.510 -0.061 0.000 1.078 456 N CA 0.374 53.481 53.050 0.096 0.000 0.902 456 N CB -1.204 37.277 38.487 -0.010 0.000 0.970 456 N HN 0.069 nan 8.380 nan 0.000 0.451 457 N N 0.630 119.325 118.700 -0.009 0.000 2.714 457 N HA -0.228 4.510 4.740 -0.003 0.000 0.252 457 N C 0.757 176.208 175.510 -0.098 0.000 1.014 457 N CA 1.151 54.179 53.050 -0.036 0.000 0.735 457 N CB -1.431 37.065 38.487 0.014 0.000 0.924 457 N HN 0.471 nan 8.380 nan 0.000 0.540 458 G N -1.429 107.306 108.800 -0.107 0.000 2.189 458 G HA2 -0.386 3.572 3.960 -0.003 0.000 0.267 458 G HA3 -0.386 3.572 3.960 -0.003 0.000 0.267 458 G C 0.268 175.048 174.900 -0.200 0.000 0.975 458 G CA 0.972 45.996 45.100 -0.127 0.000 0.644 458 G HN 0.694 nan 8.290 nan 0.000 0.537 459 K N 0.147 120.366 120.400 -0.300 0.000 2.168 459 K HA 0.395 4.713 4.320 -0.003 0.000 0.258 459 K C 1.095 177.427 176.600 -0.446 0.000 1.010 459 K CA -0.216 55.797 56.287 -0.456 0.000 0.929 459 K CB 0.604 32.674 32.500 -0.716 0.000 0.998 459 K HN 0.216 nan 8.250 nan 0.000 0.479 460 E N 0.606 120.489 120.200 -0.528 0.000 2.318 460 E HA -0.023 4.325 4.350 -0.003 0.000 0.193 460 E C -0.409 175.882 176.600 -0.516 0.000 0.998 460 E CA 0.671 56.840 56.400 -0.386 0.000 0.859 460 E CB 0.186 29.747 29.700 -0.232 0.000 0.812 460 E HN 0.528 nan 8.360 nan 0.000 0.492 461 Y N -2.868 117.022 120.300 -0.683 0.000 2.717 461 Y HA 0.427 4.975 4.550 -0.003 0.000 0.345 461 Y C -1.588 173.799 175.900 -0.854 0.000 1.187 461 Y CA -1.710 55.857 58.100 -0.888 0.000 1.128 461 Y CB 0.035 37.831 38.460 -1.106 0.000 1.360 461 Y HN -0.279 nan 8.280 nan 0.000 0.467 462 Y N 1.173 121.093 120.300 -0.633 0.000 2.419 462 Y HA 0.615 5.164 4.550 -0.003 0.000 0.328 462 Y C -0.023 175.574 175.900 -0.505 0.000 1.162 462 Y CA -0.851 56.847 58.100 -0.669 0.000 1.174 462 Y CB 2.025 39.865 38.460 -1.033 0.000 1.228 462 Y HN 0.742 nan 8.280 nan 0.000 0.473 463 E N 1.236 121.402 120.200 -0.056 0.000 2.248 463 E HA 0.704 5.052 4.350 -0.003 0.000 0.267 463 E C -2.075 174.536 176.600 0.019 0.000 0.877 463 E CA -0.660 55.732 56.400 -0.014 0.000 0.759 463 E CB 1.744 31.477 29.700 0.055 0.000 1.182 463 E HN 0.440 nan 8.360 nan 0.000 0.418 464 V N 2.716 122.654 119.914 0.040 0.000 2.577 464 V HA 0.664 4.783 4.120 -0.003 0.000 0.303 464 V C -0.526 175.552 176.094 -0.027 0.000 1.042 464 V CA -0.597 61.721 62.300 0.029 0.000 0.872 464 V CB 1.536 33.402 31.823 0.071 0.000 0.998 464 V HN 0.812 nan 8.190 nan 0.000 0.423 465 A N 3.424 126.224 122.820 -0.033 0.000 2.312 465 A HA 1.018 5.337 4.320 -0.003 0.000 0.326 465 A C 0.323 177.876 177.584 -0.052 0.000 1.172 465 A CA 0.294 52.297 52.037 -0.057 0.000 0.821 465 A CB 1.516 20.494 19.000 -0.037 0.000 1.166 465 A HN 1.334 nan 8.150 nan 0.000 0.493 466 G N 0.582 109.341 108.800 -0.067 0.000 2.570 466 G HA2 0.723 4.681 3.960 -0.003 0.000 0.310 466 G HA3 0.723 4.681 3.960 -0.003 0.000 0.310 466 G C -1.164 173.731 174.900 -0.009 0.000 1.266 466 G CA -0.347 44.725 45.100 -0.047 0.000 0.825 466 G HN 1.324 nan 8.290 nan 0.000 0.483 467 R N -1.575 118.949 120.500 0.039 0.000 2.664 467 R HA 0.691 5.029 4.340 -0.003 0.000 0.266 467 R C -1.744 174.663 176.300 0.178 0.000 1.046 467 R CA -0.915 55.217 56.100 0.052 0.000 0.885 467 R CB 1.390 31.683 30.300 -0.011 0.000 1.254 467 R HN 1.155 nan 8.270 nan 0.000 0.465 468 F N -0.991 119.011 119.950 0.086 0.000 2.629 468 F HA 0.823 5.348 4.527 -0.003 0.000 0.316 468 F C -1.176 174.670 175.800 0.077 0.000 1.081 468 F CA -1.100 56.965 58.000 0.108 0.000 0.954 468 F CB 2.401 41.505 39.000 0.174 0.000 1.337 468 F HN 0.612 nan 8.300 nan 0.000 0.474 469 S N 2.560 118.431 115.700 0.286 0.000 2.619 469 S HA 0.865 5.333 4.470 -0.003 0.000 0.280 469 S C -1.581 173.168 174.600 0.248 0.000 1.150 469 S CA -0.488 57.808 58.200 0.159 0.000 0.978 469 S CB 1.044 64.285 63.200 0.068 0.000 1.041 469 S HN 1.293 nan 8.310 nan 0.000 0.485 470 L N 1.954 123.322 121.223 0.243 0.000 2.671 470 L HA 0.752 5.090 4.340 -0.003 0.000 0.259 470 L C -1.635 175.314 176.870 0.132 0.000 1.021 470 L CA -0.897 54.053 54.840 0.185 0.000 0.871 470 L CB 1.168 43.348 42.059 0.202 0.000 1.472 470 L HN 0.577 nan 8.230 nan 0.000 0.410 471 I N 1.305 121.925 120.570 0.083 0.000 2.362 471 I HA 0.598 4.766 4.170 -0.003 0.000 0.289 471 I C -0.310 175.855 176.117 0.079 0.000 0.994 471 I CA -0.372 60.950 61.300 0.037 0.000 1.158 471 I CB 1.888 39.895 38.000 0.012 0.000 1.315 471 I HN 0.741 nan 8.210 nan 0.000 0.451 472 S N 6.645 122.399 115.700 0.090 0.000 2.473 472 S HA 0.514 4.982 4.470 -0.003 0.000 0.307 472 S C -0.886 173.819 174.600 0.175 0.000 1.094 472 S CA -0.613 57.694 58.200 0.179 0.000 1.070 472 S CB 1.208 64.605 63.200 0.328 0.000 1.019 472 S HN 0.434 nan 8.310 nan 0.000 0.480 473 L N 7.784 129.145 121.223 0.230 0.000 2.283 473 L HA 0.680 5.019 4.340 -0.003 0.000 0.287 473 L C -0.608 176.559 176.870 0.496 0.000 1.073 473 L CA -0.022 54.979 54.840 0.268 0.000 0.822 473 L CB 0.588 42.710 42.059 0.106 0.000 1.186 473 L HN 0.506 nan 8.230 nan 0.000 0.436 474 V N 3.260 123.462 119.914 0.480 0.000 3.040 474 V HA 0.772 4.891 4.120 -0.003 0.000 0.312 474 V C -2.682 173.416 176.094 0.008 0.000 1.115 474 V CA -2.499 60.019 62.300 0.363 0.000 0.998 474 V CB 1.636 33.596 31.823 0.228 0.000 1.042 474 V HN 0.584 nan 8.190 nan 0.000 0.433 475 P HA 0.262 nan 4.420 nan 0.000 0.268 475 P C 0.569 177.669 177.300 -0.334 0.000 1.205 475 P CA 0.313 62.948 63.100 -0.774 0.000 0.771 475 P CB 0.896 32.236 31.700 -0.601 0.000 0.858 476 S N 0.581 116.095 115.700 -0.310 0.000 2.436 476 S HA 0.002 4.471 4.470 -0.003 0.000 0.228 476 S C 0.850 175.383 174.600 -0.111 0.000 1.014 476 S CA 0.871 58.987 58.200 -0.140 0.000 0.950 476 S CB -0.359 62.782 63.200 -0.098 0.000 0.784 476 S HN 0.531 nan 8.310 nan 0.000 0.504 477 N N 0.000 118.614 118.700 -0.143 0.000 1.763 477 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 477 N CA 0.000 52.993 53.050 -0.096 0.000 0.885 477 N CB 0.000 38.433 38.487 -0.090 0.000 1.341 477 N HN 0.000 nan 8.380 nan 0.000 0.667