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 1sl4_1_A DATA FIRST_RESID 253 DATA SEQUENCE cHPcPWEWTF FQGNcYFMSN SQRNWHDSIT AcKEVGAQLV VIKSAEEQNF DATA SEQUENCE LQLQSSRSNR FTWMGLSDLN QEGTWQWVDG SPLLPSFKQY WNRGEPNNVG DATA SEQUENCE EEDcAEFSGN GWNDDKcNLA KFWIcKKSAA Sc 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 253 c HA 0.000 nan 4.570 nan 0.000 0.325 253 c C 0.000 173.814 174.090 -0.461 0.000 1.270 253 c CA 0.000 56.163 56.329 -0.277 0.000 1.963 253 c CB 0.000 42.430 42.510 -0.133 0.000 2.134 254 H N 2.918 122.001 119.070 0.021 0.000 2.771 254 H HA 0.344 4.902 4.556 0.003 0.000 0.361 254 H C -2.152 173.178 175.328 0.002 0.000 1.108 254 H CA -1.259 54.796 56.048 0.012 0.000 1.201 254 H CB 2.170 31.963 29.762 0.051 0.000 1.681 254 H HN 0.389 nan 8.280 nan 0.000 0.534 255 P HA -0.122 nan 4.420 nan 0.000 0.216 255 P C 0.018 177.395 177.300 0.129 0.000 1.153 255 P CA 1.365 64.513 63.100 0.081 0.000 0.858 255 P CB 0.434 32.114 31.700 -0.032 0.000 0.789 256 c N -2.239 116.448 118.600 0.145 0.000 2.707 256 c HA 0.541 5.114 4.570 0.004 0.000 0.313 256 c C -2.304 171.831 174.090 0.075 0.000 1.209 256 c CA -1.696 54.700 56.329 0.111 0.000 1.635 256 c CB 1.323 43.995 42.510 0.271 0.000 2.206 256 c HN 0.081 nan 8.230 nan 0.000 0.485 257 P HA 0.100 nan 4.420 nan 0.000 0.272 257 P C -0.904 176.597 177.300 0.334 0.000 1.240 257 P CA -0.328 62.756 63.100 -0.027 0.000 0.791 257 P CB 0.328 31.701 31.700 -0.546 0.000 0.978 258 W N 1.813 123.185 121.300 0.121 0.000 2.314 258 W HA 0.023 4.685 4.660 0.004 0.000 0.339 258 W C 1.218 177.959 176.519 0.370 0.000 1.293 258 W CA 0.969 58.420 57.345 0.176 0.000 1.288 258 W CB -0.759 28.773 29.460 0.121 0.000 1.186 258 W HN 0.571 nan 8.180 nan 0.000 0.566 259 E N -0.485 119.984 120.200 0.448 0.000 4.028 259 E HA -0.250 4.102 4.350 0.004 0.000 0.343 259 E C -0.307 176.532 176.600 0.398 0.000 0.700 259 E CA 1.224 57.845 56.400 0.369 0.000 1.288 259 E CB -1.882 28.051 29.700 0.388 0.000 1.677 259 E HN 0.501 nan 8.360 nan 0.000 0.424 260 W N 0.956 122.405 121.300 0.248 0.000 2.298 260 W HA 0.511 5.173 4.660 0.003 0.000 0.358 260 W C 0.843 177.495 176.519 0.221 0.000 1.241 260 W CA 0.031 57.538 57.345 0.272 0.000 1.385 260 W CB 0.722 30.351 29.460 0.282 0.000 1.225 260 W HN -0.317 nan 8.180 nan 0.000 0.654 261 T N 2.315 117.169 114.554 0.501 0.000 2.829 261 T HA 0.395 4.747 4.350 0.004 0.000 0.280 261 T C -1.449 173.592 174.700 0.568 0.000 0.999 261 T CA -0.483 61.884 62.100 0.445 0.000 0.983 261 T CB 0.651 69.734 68.868 0.358 0.000 0.968 261 T HN 0.157 nan 8.240 nan 0.000 0.446 262 F N 4.045 124.197 119.950 0.336 0.000 2.421 262 F HA 0.741 5.270 4.527 0.003 0.000 0.337 262 F C -1.237 174.712 175.800 0.248 0.000 1.105 262 F CA -1.126 57.041 58.000 0.278 0.000 1.049 262 F CB 0.706 39.801 39.000 0.159 0.000 1.139 262 F HN 0.523 nan 8.300 nan 0.000 0.479 263 F N 5.657 125.195 119.950 -0.687 0.000 2.651 263 F HA 0.244 4.773 4.527 0.003 0.000 0.329 263 F C -0.678 174.679 175.800 -0.738 0.000 1.186 263 F CA -0.793 56.759 58.000 -0.746 0.000 1.046 263 F CB 1.198 39.479 39.000 -1.197 0.000 1.296 263 F HN 0.669 nan 8.300 nan 0.000 0.497 264 Q N 4.663 123.691 119.800 -1.288 0.000 2.431 264 Q HA -0.200 4.142 4.340 0.004 0.000 0.344 264 Q C 1.103 176.752 176.000 -0.585 0.000 1.384 264 Q CA 1.266 56.549 55.803 -0.867 0.000 0.984 264 Q CB -1.478 26.700 28.738 -0.934 0.000 1.204 264 Q HN 1.605 nan 8.270 nan 0.000 0.392 265 G N -0.514 107.885 108.800 -0.669 0.000 2.184 265 G HA2 -0.297 3.665 3.960 0.004 0.000 0.264 265 G HA3 -0.297 3.665 3.960 0.004 0.000 0.264 265 G C -0.041 174.685 174.900 -0.291 0.000 0.975 265 G CA 0.360 45.286 45.100 -0.289 0.000 0.642 265 G HN 0.478 nan 8.290 nan 0.000 0.536 266 N N -0.916 117.506 118.700 -0.464 0.000 2.312 266 N HA 0.605 5.347 4.740 0.004 0.000 0.296 266 N C -0.675 174.679 175.510 -0.260 0.000 1.193 266 N CA -0.006 52.860 53.050 -0.306 0.000 0.773 266 N CB 1.906 40.197 38.487 -0.328 0.000 1.435 266 N HN 0.145 nan 8.380 nan 0.000 0.484 267 c N 1.504 120.015 118.600 -0.150 0.000 2.382 267 c HA 0.587 5.159 4.570 0.004 0.000 0.327 267 c C -0.763 173.429 174.090 0.170 0.000 1.250 267 c CA -0.710 55.729 56.329 0.183 0.000 1.707 267 c CB -0.770 41.898 42.510 0.262 0.000 2.272 267 c HN 0.572 nan 8.230 nan 0.000 0.506 268 Y N 1.051 121.654 120.300 0.506 0.000 2.409 268 Y HA 0.555 5.107 4.550 0.003 0.000 0.343 268 Y C -0.321 175.607 175.900 0.047 0.000 0.973 268 Y CA -0.893 57.389 58.100 0.303 0.000 1.064 268 Y CB 1.118 39.689 38.460 0.185 0.000 1.207 268 Y HN 0.649 nan 8.280 nan 0.000 0.452 269 F N 4.485 124.156 119.950 -0.465 0.000 2.388 269 F HA 0.607 5.136 4.527 0.003 0.000 0.358 269 F C -1.179 174.321 175.800 -0.499 0.000 1.122 269 F CA -1.442 55.974 58.000 -0.973 0.000 1.056 269 F CB 0.704 38.662 39.000 -1.737 0.000 1.155 269 F HN 0.389 nan 8.300 nan 0.000 0.461 270 M N 5.817 124.825 119.600 -0.987 0.000 2.063 270 M HA 0.250 4.732 4.480 0.004 0.000 0.348 270 M C 0.224 175.743 176.300 -1.302 0.000 1.180 270 M CA -0.212 54.582 55.300 -0.843 0.000 1.059 270 M CB 0.884 33.158 32.600 -0.544 0.000 1.544 270 M HN 0.606 nan 8.290 nan 0.000 0.447 271 S N 2.280 117.198 115.700 -1.302 0.000 2.576 271 S HA 0.198 4.670 4.470 0.004 0.000 0.272 271 S C 0.436 174.739 174.600 -0.495 0.000 1.352 271 S CA -0.308 57.171 58.200 -1.202 0.000 1.021 271 S CB 0.394 62.550 63.200 -1.740 0.000 0.887 271 S HN 0.795 nan 8.310 nan 0.000 0.542 272 N N -0.024 118.526 118.700 -0.250 0.000 2.177 272 N HA 0.197 4.939 4.740 0.004 0.000 0.218 272 N C -0.583 175.054 175.510 0.211 0.000 1.182 272 N CA -0.060 53.007 53.050 0.028 0.000 0.882 272 N CB 0.638 39.106 38.487 -0.032 0.000 1.052 272 N HN 0.751 nan 8.380 nan 0.000 0.519 273 S N -0.699 115.039 115.700 0.063 0.000 2.704 273 S HA 0.480 4.952 4.470 0.004 0.000 0.296 273 S C -1.076 173.448 174.600 -0.127 0.000 1.138 273 S CA -0.885 57.327 58.200 0.020 0.000 0.875 273 S CB 2.181 65.476 63.200 0.158 0.000 1.151 273 S HN -0.047 nan 8.310 nan 0.000 0.500 274 Q N -0.053 119.700 119.800 -0.078 0.000 2.348 274 Q HA 0.709 5.051 4.340 0.004 0.000 0.271 274 Q C -0.881 175.272 176.000 0.254 0.000 1.067 274 Q CA -0.849 54.942 55.803 -0.020 0.000 0.839 274 Q CB 2.217 30.751 28.738 -0.339 0.000 1.354 274 Q HN 0.612 nan 8.270 nan 0.000 0.447 275 R N 0.590 121.278 120.500 0.314 0.000 2.739 275 R HA 0.269 4.611 4.340 0.004 0.000 0.271 275 R C -0.956 175.536 176.300 0.319 0.000 1.010 275 R CA -0.924 55.269 56.100 0.156 0.000 0.897 275 R CB 1.334 31.509 30.300 -0.207 0.000 1.236 275 R HN 0.775 nan 8.270 nan 0.000 0.466 276 N N -0.581 118.252 118.700 0.221 0.000 2.347 276 N HA -0.033 4.710 4.740 0.004 0.000 0.253 276 N C 0.517 176.067 175.510 0.066 0.000 1.274 276 N CA -0.459 52.787 53.050 0.327 0.000 0.941 276 N CB 0.307 38.923 38.487 0.216 0.000 1.200 276 N HN 0.648 nan 8.380 nan 0.000 0.514 277 W N -0.194 120.774 121.300 -0.552 0.000 2.335 277 W HA -0.139 4.523 4.660 0.003 0.000 0.311 277 W C 1.881 178.043 176.519 -0.594 0.000 1.213 277 W CA 1.855 58.567 57.345 -1.055 0.000 1.274 277 W CB -0.528 28.081 29.460 -1.418 0.000 1.148 277 W HN 0.719 nan 8.180 nan 0.000 0.498 278 H N -0.786 118.203 119.070 -0.134 0.000 2.387 278 H HA -0.149 4.410 4.556 0.003 0.000 0.299 278 H C 1.713 176.860 175.328 -0.302 0.000 1.090 278 H CA 2.080 57.998 56.048 -0.217 0.000 1.332 278 H CB -0.398 29.337 29.762 -0.044 0.000 1.386 278 H HN 0.010 nan 8.280 nan 0.000 0.516 279 D N -0.542 119.776 120.400 -0.138 0.000 2.269 279 D HA -0.057 4.585 4.640 0.004 0.000 0.208 279 D C 1.998 178.036 176.300 -0.438 0.000 0.963 279 D CA 0.688 54.557 54.000 -0.217 0.000 0.864 279 D CB -0.079 40.633 40.800 -0.146 0.000 0.936 279 D HN 0.236 nan 8.370 nan 0.000 0.505 280 S N 0.206 115.568 115.700 -0.562 0.000 2.387 280 S HA -0.013 4.459 4.470 0.004 0.000 0.226 280 S C 2.128 176.332 174.600 -0.660 0.000 1.026 280 S CA 0.255 57.940 58.200 -0.859 0.000 0.972 280 S CB 0.074 62.924 63.200 -0.583 0.000 0.814 280 S HN 0.266 nan 8.310 nan 0.000 0.477 281 I N 1.471 121.676 120.570 -0.609 0.000 2.163 281 I HA -0.211 3.961 4.170 0.004 0.000 0.243 281 I C 2.462 178.403 176.117 -0.293 0.000 1.085 281 I CA 1.214 62.229 61.300 -0.475 0.000 1.347 281 I CB -0.759 36.908 38.000 -0.556 0.000 1.044 281 I HN 0.276 nan 8.210 nan 0.000 0.408 282 T N 0.707 115.099 114.554 -0.271 0.000 2.746 282 T HA -0.130 4.222 4.350 0.004 0.000 0.267 282 T C 2.059 176.665 174.700 -0.156 0.000 1.039 282 T CA 1.344 63.339 62.100 -0.175 0.000 1.142 282 T CB -0.322 68.459 68.868 -0.145 0.000 0.866 282 T HN 0.477 nan 8.240 nan 0.000 0.444 283 A N 0.647 123.319 122.820 -0.247 0.000 1.908 283 A HA -0.152 4.170 4.320 0.004 0.000 0.218 283 A C 2.687 180.268 177.584 -0.005 0.000 1.181 283 A CA 1.641 53.582 52.037 -0.160 0.000 0.627 283 A CB -1.317 17.450 19.000 -0.388 0.000 0.818 283 A HN 0.642 nan 8.150 nan 0.000 0.445 284 c N -0.821 117.767 118.600 -0.020 0.000 2.446 284 c HA -0.025 4.547 4.570 0.004 0.000 0.277 284 c C 2.661 176.793 174.090 0.070 0.000 1.275 284 c CA 1.130 57.525 56.329 0.110 0.000 1.727 284 c CB -1.012 41.565 42.510 0.112 0.000 2.010 284 c HN 0.612 nan 8.230 nan 0.000 0.486 285 K N 0.913 121.312 120.400 -0.001 0.000 2.147 285 K HA -0.153 4.169 4.320 0.004 0.000 0.205 285 K C 1.782 178.387 176.600 0.010 0.000 1.049 285 K CA 1.276 57.562 56.287 -0.001 0.000 0.936 285 K CB -0.231 32.249 32.500 -0.033 0.000 0.722 285 K HN 0.619 nan 8.250 nan 0.000 0.446 286 E N 0.511 120.715 120.200 0.006 0.000 2.265 286 E HA -0.121 4.232 4.350 0.004 0.000 0.196 286 E C 1.209 177.827 176.600 0.030 0.000 0.996 286 E CA 1.211 57.617 56.400 0.011 0.000 0.832 286 E CB 0.123 29.826 29.700 0.005 0.000 0.756 286 E HN 0.219 nan 8.360 nan 0.000 0.491 287 V N -3.173 116.780 119.914 0.065 0.000 3.043 287 V HA 0.497 4.620 4.120 0.004 0.000 0.357 287 V C 0.877 177.017 176.094 0.075 0.000 1.372 287 V CA 0.043 62.395 62.300 0.087 0.000 1.214 287 V CB -0.106 31.823 31.823 0.176 0.000 1.224 287 V HN 0.184 nan 8.190 nan 0.000 0.507 288 G N -0.176 108.651 108.800 0.045 0.000 2.198 288 G HA2 0.039 4.002 3.960 0.004 0.000 0.260 288 G HA3 0.039 4.002 3.960 0.004 0.000 0.260 288 G C 0.260 175.189 174.900 0.049 0.000 1.025 288 G CA 0.607 45.719 45.100 0.022 0.000 0.769 288 G HN 1.684 nan 8.290 nan 0.000 0.507 289 A N -1.356 121.529 122.820 0.109 0.000 2.486 289 A HA 0.982 5.304 4.320 0.004 0.000 0.277 289 A C -0.163 177.482 177.584 0.102 0.000 1.282 289 A CA 0.282 52.407 52.037 0.147 0.000 0.784 289 A CB 1.399 20.598 19.000 0.332 0.000 1.350 289 A HN 0.982 nan 8.150 nan 0.000 0.454 290 Q N -0.392 119.474 119.800 0.109 0.000 2.359 290 Q HA 0.533 4.875 4.340 0.004 0.000 0.274 290 Q C -1.767 174.296 176.000 0.104 0.000 1.074 290 Q CA -0.858 54.986 55.803 0.067 0.000 0.810 290 Q CB 1.889 30.652 28.738 0.042 0.000 1.342 290 Q HN 0.751 nan 8.270 nan 0.000 0.427 291 L N 3.906 125.162 121.223 0.054 0.000 2.584 291 L HA 0.088 4.430 4.340 0.004 0.000 0.272 291 L C -0.340 176.633 176.870 0.172 0.000 1.195 291 L CA 0.721 55.622 54.840 0.102 0.000 0.920 291 L CB 0.696 42.697 42.059 -0.096 0.000 1.173 291 L HN 0.592 nan 8.230 nan 0.000 0.489 292 V N 7.228 127.296 119.914 0.257 0.000 2.717 292 V HA -0.075 4.047 4.120 0.004 0.000 0.302 292 V C -0.003 176.216 176.094 0.208 0.000 1.097 292 V CA 0.455 62.911 62.300 0.260 0.000 1.262 292 V CB 0.295 32.350 31.823 0.386 0.000 0.846 292 V HN 0.528 nan 8.190 nan 0.000 0.485 293 V N 9.018 128.943 119.914 0.017 0.000 2.357 293 V HA 0.399 4.521 4.120 0.004 0.000 0.284 293 V C 0.259 176.001 176.094 -0.586 0.000 1.018 293 V CA -0.503 61.574 62.300 -0.373 0.000 0.841 293 V CB 1.572 33.226 31.823 -0.282 0.000 0.991 293 V HN 0.709 nan 8.190 nan 0.000 0.437 294 I N 5.520 125.477 120.570 -1.021 0.000 2.363 294 I HA 0.239 4.412 4.170 0.004 0.000 0.292 294 I C 1.173 176.897 176.117 -0.654 0.000 1.075 294 I CA 0.027 61.020 61.300 -0.512 0.000 1.333 294 I CB 0.596 38.508 38.000 -0.147 0.000 1.415 294 I HN 0.635 nan 8.210 nan 0.000 0.502 295 K N 3.741 123.978 120.400 -0.272 0.000 2.379 295 K HA 0.095 4.417 4.320 0.004 0.000 0.194 295 K C 0.451 177.145 176.600 0.158 0.000 1.031 295 K CA 0.209 56.402 56.287 -0.156 0.000 1.037 295 K CB 0.350 32.795 32.500 -0.092 0.000 0.824 295 K HN 0.757 nan 8.250 nan 0.000 0.516 296 S N -1.796 114.081 115.700 0.296 0.000 2.607 296 S HA 0.549 5.022 4.470 0.004 0.000 0.273 296 S C 0.530 175.399 174.600 0.449 0.000 1.148 296 S CA -0.564 57.878 58.200 0.404 0.000 0.833 296 S CB 1.777 65.106 63.200 0.214 0.000 1.130 296 S HN -0.031 nan 8.310 nan 0.000 0.470 297 A N 0.715 123.690 122.820 0.259 0.000 1.929 297 A HA 0.060 4.382 4.320 0.004 0.000 0.216 297 A C 1.830 179.515 177.584 0.167 0.000 1.176 297 A CA 1.354 53.492 52.037 0.168 0.000 0.628 297 A CB -1.005 18.027 19.000 0.053 0.000 0.816 297 A HN 0.909 nan 8.150 nan 0.000 0.444 298 E N -0.543 119.770 120.200 0.188 0.000 2.153 298 E HA -0.212 4.140 4.350 0.004 0.000 0.194 298 E C 1.978 178.745 176.600 0.278 0.000 0.988 298 E CA 1.154 57.692 56.400 0.231 0.000 0.811 298 E CB -0.097 29.763 29.700 0.266 0.000 0.746 298 E HN 0.811 nan 8.360 nan 0.000 0.466 299 E N 0.832 121.221 120.200 0.315 0.000 2.072 299 E HA -0.263 4.089 4.350 0.004 0.000 0.191 299 E C 2.169 178.850 176.600 0.135 0.000 0.985 299 E CA 1.148 57.716 56.400 0.281 0.000 0.801 299 E CB 0.116 29.994 29.700 0.296 0.000 0.750 299 E HN 0.031 nan 8.360 nan 0.000 0.452 300 Q N 1.209 121.101 119.800 0.153 0.000 2.050 300 Q HA -0.190 4.152 4.340 0.004 0.000 0.202 300 Q C 1.660 177.642 176.000 -0.030 0.000 0.980 300 Q CA 2.238 58.089 55.803 0.079 0.000 0.840 300 Q CB -0.343 28.299 28.738 -0.161 0.000 0.898 300 Q HN 0.266 nan 8.270 nan 0.000 0.424 301 N N -0.315 118.354 118.700 -0.052 0.000 2.120 301 N HA -0.152 4.590 4.740 0.004 0.000 0.188 301 N C 1.603 177.036 175.510 -0.128 0.000 1.024 301 N CA 1.417 54.428 53.050 -0.065 0.000 0.852 301 N CB -0.591 37.892 38.487 -0.008 0.000 1.003 301 N HN 0.368 nan 8.380 nan 0.000 0.424 302 F N 1.875 121.610 119.950 -0.358 0.000 2.113 302 F HA -0.023 4.506 4.527 0.003 0.000 0.297 302 F C 2.144 177.635 175.800 -0.515 0.000 1.103 302 F CA 1.016 58.665 58.000 -0.585 0.000 1.248 302 F CB -0.242 38.001 39.000 -1.263 0.000 0.999 302 F HN -0.106 nan 8.300 nan 0.000 0.475 303 L N -0.116 120.885 121.223 -0.370 0.000 2.056 303 L HA -0.197 4.145 4.340 0.004 0.000 0.207 303 L C 2.497 178.991 176.870 -0.627 0.000 1.078 303 L CA 1.403 55.915 54.840 -0.548 0.000 0.749 303 L CB -0.815 41.023 42.059 -0.369 0.000 0.901 303 L HN 0.211 nan 8.230 nan 0.000 0.433 304 Q N 0.287 119.895 119.800 -0.320 0.000 2.124 304 Q HA -0.227 4.115 4.340 0.004 0.000 0.202 304 Q C 2.019 177.863 176.000 -0.260 0.000 0.977 304 Q CA 1.587 57.288 55.803 -0.170 0.000 0.850 304 Q CB -0.272 28.487 28.738 0.035 0.000 0.901 304 Q HN 0.348 nan 8.270 nan 0.000 0.429 305 L N -0.027 121.000 121.223 -0.327 0.000 2.027 305 L HA -0.173 4.169 4.340 0.004 0.000 0.206 305 L C 1.875 178.506 176.870 -0.398 0.000 1.074 305 L CA 1.809 56.454 54.840 -0.325 0.000 0.745 305 L CB -0.663 41.191 42.059 -0.342 0.000 0.898 305 L HN 0.212 nan 8.230 nan 0.000 0.433 306 Q N -0.786 118.676 119.800 -0.563 0.000 2.084 306 Q HA -0.169 4.173 4.340 0.004 0.000 0.202 306 Q C 2.499 178.230 176.000 -0.448 0.000 0.978 306 Q CA 1.749 57.229 55.803 -0.538 0.000 0.844 306 Q CB -1.048 27.288 28.738 -0.670 0.000 0.898 306 Q HN 0.613 nan 8.270 nan 0.000 0.426 307 S N 0.455 115.863 115.700 -0.487 0.000 2.368 307 S HA -0.144 4.328 4.470 0.004 0.000 0.224 307 S C 2.162 176.584 174.600 -0.297 0.000 1.029 307 S CA 1.467 59.418 58.200 -0.415 0.000 0.988 307 S CB -0.193 62.711 63.200 -0.493 0.000 0.838 307 S HN 0.415 nan 8.310 nan 0.000 0.462 308 S N 0.813 116.365 115.700 -0.246 0.000 2.370 308 S HA -0.137 4.335 4.470 0.004 0.000 0.226 308 S C 2.057 176.532 174.600 -0.209 0.000 1.033 308 S CA 1.684 59.773 58.200 -0.186 0.000 1.011 308 S CB -0.488 62.628 63.200 -0.140 0.000 0.852 308 S HN 0.557 nan 8.310 nan 0.000 0.457 309 R N 1.602 121.963 120.500 -0.231 0.000 2.092 309 R HA 0.017 4.359 4.340 0.004 0.000 0.231 309 R C 2.436 178.592 176.300 -0.239 0.000 1.119 309 R CA 2.183 58.153 56.100 -0.216 0.000 0.970 309 R CB -1.061 29.107 30.300 -0.221 0.000 0.864 309 R HN 0.548 nan 8.270 nan 0.000 0.440 310 S N 0.185 115.711 115.700 -0.290 0.000 2.447 310 S HA -0.120 4.352 4.470 0.004 0.000 0.233 310 S C 0.854 175.252 174.600 -0.337 0.000 1.006 310 S CA 0.733 58.733 58.200 -0.332 0.000 0.957 310 S CB -0.468 62.488 63.200 -0.405 0.000 0.773 310 S HN 0.585 nan 8.310 nan 0.000 0.507 311 N N 1.391 119.906 118.700 -0.310 0.000 2.727 311 N HA -0.163 4.579 4.740 0.004 0.000 0.249 311 N C -0.938 174.328 175.510 -0.407 0.000 1.048 311 N CA 0.663 53.522 53.050 -0.319 0.000 0.714 311 N CB -0.889 37.452 38.487 -0.244 0.000 0.959 311 N HN 0.681 nan 8.380 nan 0.000 0.544 312 R N -0.143 120.089 120.500 -0.448 0.000 2.628 312 R HA 0.360 4.703 4.340 0.004 0.000 0.288 312 R C -0.390 175.725 176.300 -0.308 0.000 0.980 312 R CA -0.626 55.212 56.100 -0.436 0.000 0.891 312 R CB 0.898 30.769 30.300 -0.715 0.000 1.188 312 R HN -0.003 nan 8.270 nan 0.000 0.450 313 F N 1.201 121.181 119.950 0.049 0.000 2.504 313 F HA 0.188 4.717 4.527 0.003 0.000 0.369 313 F C 0.603 176.431 175.800 0.047 0.000 1.082 313 F CA 0.462 58.472 58.000 0.017 0.000 1.216 313 F CB 1.221 40.191 39.000 -0.049 0.000 1.108 313 F HN 0.242 nan 8.300 nan 0.000 0.554 314 T N 2.754 117.439 114.554 0.219 0.000 2.879 314 T HA 0.206 4.558 4.350 0.004 0.000 0.290 314 T C -0.836 174.082 174.700 0.362 0.000 0.993 314 T CA -0.857 61.398 62.100 0.258 0.000 0.975 314 T CB 0.605 69.614 68.868 0.235 0.000 0.981 314 T HN 0.407 nan 8.240 nan 0.000 0.439 315 W N 4.286 125.840 121.300 0.423 0.000 2.158 315 W HA 0.489 5.150 4.660 0.003 0.000 0.339 315 W C 0.718 177.453 176.519 0.361 0.000 1.294 315 W CA -0.999 56.578 57.345 0.386 0.000 1.231 315 W CB 0.520 30.242 29.460 0.437 0.000 1.143 315 W HN 0.536 nan 8.180 nan 0.000 0.571 316 M N 1.162 121.092 119.600 0.551 0.000 2.690 316 M HA 0.720 5.202 4.480 0.004 0.000 0.302 316 M C 0.421 176.980 176.300 0.432 0.000 1.234 316 M CA -0.917 54.594 55.300 0.352 0.000 0.853 316 M CB 1.632 34.172 32.600 -0.100 0.000 1.748 316 M HN 0.473 nan 8.290 nan 0.000 0.469 317 G N 1.889 110.936 108.800 0.412 0.000 3.316 317 G HA2 0.455 4.417 3.960 0.004 0.000 0.255 317 G HA3 0.455 4.417 3.960 0.004 0.000 0.255 317 G C -1.195 174.016 174.900 0.518 0.000 0.880 317 G CA -0.072 45.287 45.100 0.432 0.000 1.956 317 G HN 0.513 nan 8.290 nan 0.000 0.634 318 L N 1.328 122.761 121.223 0.350 0.000 2.431 318 L HA 0.800 5.142 4.340 0.004 0.000 0.266 318 L C -0.337 176.583 176.870 0.084 0.000 0.978 318 L CA -0.478 54.337 54.840 -0.043 0.000 0.822 318 L CB 2.402 44.052 42.059 -0.683 0.000 1.310 318 L HN 0.244 nan 8.230 nan 0.000 0.409 319 S N 1.318 117.024 115.700 0.009 0.000 2.565 319 S HA 0.616 5.088 4.470 0.004 0.000 0.269 319 S C -1.168 173.041 174.600 -0.653 0.000 1.153 319 S CA -0.223 57.758 58.200 -0.365 0.000 0.835 319 S CB 1.735 64.439 63.200 -0.827 0.000 1.122 319 S HN 0.700 nan 8.310 nan 0.000 0.462 320 D N 0.925 120.610 120.400 -1.193 0.000 2.696 320 D HA 0.222 4.864 4.640 0.004 0.000 0.269 320 D C 1.005 176.922 176.300 -0.639 0.000 1.319 320 D CA -0.449 52.895 54.000 -1.093 0.000 0.826 320 D CB -0.420 39.295 40.800 -1.809 0.000 1.086 320 D HN 0.453 nan 8.370 nan 0.000 0.481 321 L N 0.078 121.005 121.223 -0.494 0.000 2.046 321 L HA -0.143 4.200 4.340 0.004 0.000 0.208 321 L C 2.138 178.884 176.870 -0.207 0.000 1.077 321 L CA 1.065 55.717 54.840 -0.312 0.000 0.747 321 L CB -0.365 41.545 42.059 -0.248 0.000 0.896 321 L HN 0.101 nan 8.230 nan 0.000 0.432 322 N N -0.522 118.071 118.700 -0.178 0.000 2.188 322 N HA -0.123 4.619 4.740 0.004 0.000 0.184 322 N C 0.669 176.105 175.510 -0.124 0.000 1.018 322 N CA 0.881 53.862 53.050 -0.115 0.000 0.858 322 N CB 0.088 38.529 38.487 -0.077 0.000 0.989 322 N HN 0.215 nan 8.380 nan 0.000 0.426 323 Q N 0.849 120.545 119.800 -0.173 0.000 2.374 323 Q HA 0.157 4.499 4.340 0.004 0.000 0.250 323 Q C -1.730 174.138 176.000 -0.220 0.000 0.918 323 Q CA -0.458 55.252 55.803 -0.154 0.000 0.778 323 Q CB 1.225 29.898 28.738 -0.108 0.000 1.328 323 Q HN -0.072 nan 8.270 nan 0.000 0.445 324 E N 2.197 122.276 120.200 -0.203 0.000 2.652 324 E HA 0.260 4.612 4.350 0.004 0.000 0.255 324 E C 1.016 177.496 176.600 -0.199 0.000 0.952 324 E CA 2.211 58.474 56.400 -0.229 0.000 0.947 324 E CB -0.063 29.547 29.700 -0.150 0.000 0.912 324 E HN 0.806 nan 8.360 nan 0.000 0.489 325 G N 3.415 112.057 108.800 -0.264 0.000 2.258 325 G HA2 -0.246 3.716 3.960 0.004 0.000 0.233 325 G HA3 -0.246 3.716 3.960 0.004 0.000 0.233 325 G C 0.382 175.236 174.900 -0.076 0.000 1.006 325 G CA 0.215 45.252 45.100 -0.106 0.000 0.620 325 G HN 0.655 nan 8.290 nan 0.000 0.511 326 T N 1.503 115.938 114.554 -0.199 0.000 2.832 326 T HA 0.469 4.821 4.350 0.004 0.000 0.313 326 T C -0.443 174.128 174.700 -0.215 0.000 1.035 326 T CA -0.264 61.782 62.100 -0.089 0.000 0.950 326 T CB 0.322 69.153 68.868 -0.062 0.000 0.984 326 T HN 0.297 nan 8.240 nan 0.000 0.486 327 W N 3.014 124.316 121.300 0.005 0.000 2.322 327 W HA 0.448 5.110 4.660 0.003 0.000 0.307 327 W C 0.627 177.072 176.519 -0.124 0.000 1.220 327 W CA -0.554 56.763 57.345 -0.048 0.000 1.210 327 W CB 0.574 30.064 29.460 0.050 0.000 1.223 327 W HN 0.483 nan 8.180 nan 0.000 0.511 328 Q N 3.049 122.834 119.800 -0.025 0.000 2.375 328 Q HA 0.366 4.708 4.340 0.004 0.000 0.271 328 Q C -1.098 174.871 176.000 -0.051 0.000 1.074 328 Q CA -0.851 54.934 55.803 -0.029 0.000 0.808 328 Q CB 1.534 30.285 28.738 0.022 0.000 1.327 328 Q HN 0.538 nan 8.270 nan 0.000 0.441 329 W N 1.965 123.338 121.300 0.120 0.000 2.161 329 W HA 0.160 4.822 4.660 0.003 0.000 0.344 329 W C 1.643 178.228 176.519 0.110 0.000 1.262 329 W CA -0.512 56.896 57.345 0.105 0.000 1.270 329 W CB 0.766 30.255 29.460 0.048 0.000 1.126 329 W HN 0.561 nan 8.180 nan 0.000 0.598 330 V N -0.617 119.528 119.914 0.386 0.000 3.078 330 V HA -0.225 3.897 4.120 0.004 0.000 0.265 330 V C 1.254 177.442 176.094 0.157 0.000 1.122 330 V CA 1.978 64.414 62.300 0.226 0.000 1.141 330 V CB -0.836 31.058 31.823 0.120 0.000 0.735 330 V HN 0.706 nan 8.190 nan 0.000 0.498 331 D N 0.293 120.801 120.400 0.180 0.000 2.340 331 D HA 0.233 4.876 4.640 0.004 0.000 0.220 331 D C 1.677 178.047 176.300 0.116 0.000 1.039 331 D CA 0.855 54.922 54.000 0.112 0.000 0.866 331 D CB 0.358 41.204 40.800 0.076 0.000 0.913 331 D HN 0.791 nan 8.370 nan 0.000 0.523 332 G N -0.288 108.605 108.800 0.155 0.000 2.213 332 G HA2 -0.252 3.710 3.960 0.004 0.000 0.226 332 G HA3 -0.252 3.710 3.960 0.004 0.000 0.226 332 G C 0.369 175.364 174.900 0.158 0.000 0.992 332 G CA 0.134 45.312 45.100 0.130 0.000 0.632 332 G HN 0.405 nan 8.290 nan 0.000 0.511 333 S N 3.320 119.147 115.700 0.210 0.000 2.572 333 S HA 0.511 4.983 4.470 0.004 0.000 0.279 333 S C -1.720 173.084 174.600 0.340 0.000 1.341 333 S CA -0.180 58.168 58.200 0.245 0.000 1.043 333 S CB 1.640 64.969 63.200 0.215 0.000 0.887 333 S HN 0.484 nan 8.310 nan 0.000 0.516 334 P HA 0.273 nan 4.420 nan 0.000 0.284 334 P C -0.790 176.708 177.300 0.329 0.000 1.258 334 P CA -0.790 62.456 63.100 0.243 0.000 0.824 334 P CB 0.677 32.486 31.700 0.182 0.000 1.038 335 L N 3.001 124.361 121.223 0.228 0.000 2.416 335 L HA 0.190 4.532 4.340 0.004 0.000 0.272 335 L C -0.275 176.807 176.870 0.354 0.000 1.161 335 L CA -0.022 54.989 54.840 0.285 0.000 0.845 335 L CB -0.424 41.752 42.059 0.195 0.000 1.119 335 L HN 0.234 nan 8.230 nan 0.000 0.464 336 L N 7.236 128.744 121.223 0.475 0.000 2.399 336 L HA 0.386 4.728 4.340 0.004 0.000 0.266 336 L C -1.183 175.916 176.870 0.382 0.000 1.114 336 L CA -1.600 53.514 54.840 0.457 0.000 0.804 336 L CB 0.808 43.241 42.059 0.623 0.000 1.146 336 L HN 0.557 nan 8.230 nan 0.000 0.451 337 P HA -0.151 nan 4.420 nan 0.000 0.218 337 P C 1.228 178.573 177.300 0.075 0.000 1.149 337 P CA 1.286 64.476 63.100 0.149 0.000 0.817 337 P CB 0.197 31.960 31.700 0.104 0.000 0.785 338 S N -1.568 114.162 115.700 0.050 0.000 2.453 338 S HA -0.023 4.449 4.470 0.004 0.000 0.231 338 S C 1.635 176.053 174.600 -0.304 0.000 1.005 338 S CA 0.434 58.548 58.200 -0.143 0.000 0.949 338 S CB -1.396 61.688 63.200 -0.194 0.000 0.774 338 S HN -0.003 nan 8.310 nan 0.000 0.510 339 F N 1.935 121.884 119.950 -0.000 0.000 2.743 339 F HA 0.377 4.906 4.527 0.004 0.000 0.297 339 F C 2.104 177.724 175.800 -0.299 0.000 1.131 339 F CA 0.076 58.083 58.000 0.013 0.000 1.426 339 F CB -0.062 39.171 39.000 0.389 0.000 1.116 339 F HN 0.108 nan 8.300 nan 0.000 0.583 340 K N 0.593 120.976 120.400 -0.028 0.000 2.442 340 K HA -0.172 4.150 4.320 0.004 0.000 0.198 340 K C 1.793 178.290 176.600 -0.171 0.000 1.042 340 K CA 0.993 57.277 56.287 -0.004 0.000 0.958 340 K CB -0.288 32.310 32.500 0.164 0.000 0.766 340 K HN 0.484 nan 8.250 nan 0.000 0.474 341 Q N -0.394 119.130 119.800 -0.460 0.000 2.488 341 Q HA -0.112 4.230 4.340 0.004 0.000 0.211 341 Q C 0.857 176.507 176.000 -0.584 0.000 0.967 341 Q CA 1.113 56.623 55.803 -0.488 0.000 0.926 341 Q CB -0.235 28.153 28.738 -0.585 0.000 0.992 341 Q HN 0.474 nan 8.270 nan 0.000 0.506 342 Y N -0.762 119.192 120.300 -0.576 0.000 2.511 342 Y HA 0.080 4.633 4.550 0.004 0.000 0.279 342 Y C 0.251 175.663 175.900 -0.813 0.000 1.157 342 Y CA -0.917 56.636 58.100 -0.912 0.000 1.300 342 Y CB 0.161 37.597 38.460 -1.706 0.000 1.052 342 Y HN 0.098 nan 8.280 nan 0.000 0.529 343 W N 2.210 123.296 121.300 -0.356 0.000 2.158 343 W HA 0.053 4.715 4.660 0.003 0.000 0.339 343 W C 0.411 176.887 176.519 -0.072 0.000 1.294 343 W CA -0.631 56.633 57.345 -0.135 0.000 1.231 343 W CB 0.253 29.645 29.460 -0.112 0.000 1.143 343 W HN -0.075 nan 8.180 nan 0.000 0.571 344 N N 1.844 120.716 118.700 0.287 0.000 2.326 344 N HA 0.049 4.792 4.740 0.004 0.000 0.239 344 N C 0.088 175.672 175.510 0.123 0.000 1.301 344 N CA -0.419 52.732 53.050 0.168 0.000 0.909 344 N CB 0.251 38.841 38.487 0.172 0.000 1.156 344 N HN 0.340 nan 8.380 nan 0.000 0.462 345 R N 0.081 120.625 120.500 0.075 0.000 2.522 345 R HA 0.152 4.494 4.340 0.004 0.000 0.284 345 R C 0.771 177.089 176.300 0.031 0.000 1.032 345 R CA 1.031 57.156 56.100 0.042 0.000 1.049 345 R CB -0.336 29.982 30.300 0.029 0.000 0.956 345 R HN 0.813 nan 8.270 nan 0.000 0.422 346 G N 2.747 111.549 108.800 0.004 0.000 2.176 346 G HA2 -0.202 3.760 3.960 0.004 0.000 0.253 346 G HA3 -0.202 3.760 3.960 0.004 0.000 0.253 346 G C -0.372 174.499 174.900 -0.049 0.000 0.979 346 G CA 0.204 45.294 45.100 -0.017 0.000 0.641 346 G HN 0.598 nan 8.290 nan 0.000 0.530 347 E N 0.842 121.009 120.200 -0.055 0.000 2.221 347 E HA 0.549 4.901 4.350 0.004 0.000 0.268 347 E C -2.540 173.779 176.600 -0.468 0.000 0.933 347 E CA -1.985 54.317 56.400 -0.164 0.000 0.809 347 E CB 2.135 31.848 29.700 0.022 0.000 1.190 347 E HN 0.240 nan 8.360 nan 0.000 0.406 348 P HA 0.187 nan 4.420 nan 0.000 0.285 348 P C -0.152 176.978 177.300 -0.284 0.000 1.259 348 P CA -0.357 62.331 63.100 -0.686 0.000 0.794 348 P CB 0.739 31.784 31.700 -1.093 0.000 0.940 349 N N 1.660 120.276 118.700 -0.141 0.000 2.205 349 N HA -0.051 4.691 4.740 0.004 0.000 0.201 349 N C 0.591 176.080 175.510 -0.035 0.000 1.128 349 N CA -0.322 52.684 53.050 -0.075 0.000 0.867 349 N CB -0.949 37.507 38.487 -0.051 0.000 0.996 349 N HN 0.267 nan 8.380 nan 0.000 0.503 350 N N -0.004 118.690 118.700 -0.009 0.000 2.678 350 N HA -0.188 4.554 4.740 0.004 0.000 0.249 350 N C -0.766 174.742 175.510 -0.003 0.000 1.119 350 N CA 0.826 53.880 53.050 0.007 0.000 0.718 350 N CB -1.647 36.834 38.487 -0.010 0.000 1.060 350 N HN 0.401 nan 8.380 nan 0.000 0.552 351 V N -2.183 117.729 119.914 -0.002 0.000 2.434 351 V HA 0.482 4.604 4.120 0.004 0.000 0.281 351 V C 1.725 177.819 176.094 -0.000 0.000 1.005 351 V CA 0.173 62.471 62.300 -0.005 0.000 1.089 351 V CB 0.493 32.313 31.823 -0.006 0.000 0.978 351 V HN 0.728 nan 8.190 nan 0.000 0.474 352 G N 2.408 111.205 108.800 -0.005 0.000 2.143 352 G HA2 -0.249 3.714 3.960 0.004 0.000 0.248 352 G HA3 -0.249 3.714 3.960 0.004 0.000 0.248 352 G C 0.134 175.032 174.900 -0.003 0.000 0.991 352 G CA 0.620 45.718 45.100 -0.003 0.000 0.689 352 G HN 2.061 nan 8.290 nan 0.000 0.522 353 E N -0.591 119.603 120.200 -0.009 0.000 4.734 353 E HA -0.121 4.231 4.350 0.004 0.000 0.167 353 E C -0.205 176.391 176.600 -0.007 0.000 1.498 353 E CA 1.327 57.716 56.400 -0.019 0.000 1.080 353 E CB -1.319 28.365 29.700 -0.026 0.000 1.040 353 E HN 0.787 nan 8.360 nan 0.000 0.357 354 E N 2.941 123.145 120.200 0.007 0.000 2.145 354 E HA 0.292 4.644 4.350 0.004 0.000 0.262 354 E C -0.475 176.147 176.600 0.037 0.000 0.883 354 E CA -0.695 55.736 56.400 0.052 0.000 0.748 354 E CB 1.074 30.833 29.700 0.099 0.000 1.140 354 E HN 0.240 nan 8.360 nan 0.000 0.417 355 D N 1.445 121.802 120.400 -0.071 0.000 2.469 355 D HA 0.125 4.767 4.640 0.004 0.000 0.215 355 D C -0.413 175.666 176.300 -0.367 0.000 1.154 355 D CA 0.091 53.922 54.000 -0.281 0.000 0.832 355 D CB 0.375 40.958 40.800 -0.362 0.000 1.008 355 D HN 0.238 nan 8.370 nan 0.000 0.506 356 c N 1.084 119.591 118.600 -0.155 0.000 2.563 356 c HA 0.857 5.430 4.570 0.004 0.000 0.314 356 c C 0.355 174.604 174.090 0.264 0.000 1.199 356 c CA -1.027 55.072 56.329 -0.384 0.000 1.564 356 c CB 1.356 43.139 42.510 -1.213 0.000 2.173 356 c HN 0.300 nan 8.230 nan 0.000 0.485 357 A N 2.366 125.332 122.820 0.243 0.000 2.306 357 A HA 0.776 5.098 4.320 0.004 0.000 0.314 357 A C -0.333 177.403 177.584 0.255 0.000 1.164 357 A CA -0.328 51.805 52.037 0.160 0.000 0.822 357 A CB 0.509 19.340 19.000 -0.283 0.000 1.130 357 A HN 0.939 nan 8.150 nan 0.000 0.496 358 E N 0.831 121.096 120.200 0.109 0.000 2.369 358 E HA 0.652 5.004 4.350 0.004 0.000 0.270 358 E C -1.656 174.902 176.600 -0.070 0.000 0.909 358 E CA -0.737 55.707 56.400 0.073 0.000 0.775 358 E CB 1.149 30.859 29.700 0.017 0.000 1.270 358 E HN 0.369 nan 8.360 nan 0.000 0.445 359 F N 1.236 121.229 119.950 0.071 0.000 2.420 359 F HA 0.364 4.893 4.527 0.003 0.000 0.352 359 F C 0.475 176.368 175.800 0.154 0.000 1.108 359 F CA -0.066 57.995 58.000 0.102 0.000 1.162 359 F CB 1.790 40.813 39.000 0.039 0.000 1.118 359 F HN 0.364 nan 8.300 nan 0.000 0.510 360 S N 2.873 118.789 115.700 0.360 0.000 2.672 360 S HA 0.617 5.089 4.470 0.004 0.000 0.291 360 S C 0.290 175.015 174.600 0.208 0.000 1.145 360 S CA 0.074 58.467 58.200 0.321 0.000 1.013 360 S CB 0.633 64.070 63.200 0.395 0.000 1.017 360 S HN 1.206 nan 8.310 nan 0.000 0.487 361 G N 5.269 114.117 108.800 0.080 0.000 2.634 361 G HA2 -0.328 3.634 3.960 0.004 0.000 0.318 361 G HA3 -0.328 3.634 3.960 0.004 0.000 0.318 361 G C 0.469 175.403 174.900 0.056 0.000 1.207 361 G CA 0.622 45.745 45.100 0.038 0.000 0.987 361 G HN 0.726 nan 8.290 nan 0.000 0.547 362 N N 2.777 121.520 118.700 0.072 0.000 2.230 362 N HA 0.337 5.079 4.740 0.004 0.000 0.202 362 N C 0.818 176.397 175.510 0.114 0.000 1.119 362 N CA 1.198 54.288 53.050 0.067 0.000 0.851 362 N CB 1.116 39.624 38.487 0.034 0.000 0.990 362 N HN 0.912 nan 8.380 nan 0.000 0.497 363 G N -0.716 108.189 108.800 0.175 0.000 2.976 363 G HA2 0.454 4.416 3.960 0.004 0.000 0.276 363 G HA3 0.454 4.416 3.960 0.004 0.000 0.276 363 G C -1.714 173.423 174.900 0.396 0.000 1.207 363 G CA -0.459 44.754 45.100 0.187 0.000 0.803 363 G HN -0.011 nan 8.290 nan 0.000 0.572 364 W N 0.011 121.334 121.300 0.038 0.000 2.639 364 W HA 0.748 5.410 4.660 0.004 0.000 0.347 364 W C -0.204 176.436 176.519 0.201 0.000 1.067 364 W CA -1.321 55.993 57.345 -0.052 0.000 1.218 364 W CB 1.418 30.578 29.460 -0.500 0.000 1.393 364 W HN 0.568 nan 8.180 nan 0.000 0.557 365 N N 1.147 120.110 118.700 0.438 0.000 2.277 365 N HA 0.247 4.989 4.740 0.004 0.000 0.286 365 N C -1.752 173.971 175.510 0.354 0.000 1.140 365 N CA -0.505 52.776 53.050 0.384 0.000 0.799 365 N CB 1.614 40.239 38.487 0.230 0.000 1.596 365 N HN 0.329 nan 8.380 nan 0.000 0.473 366 D N 0.801 121.356 120.400 0.260 0.000 2.177 366 D HA 0.398 5.040 4.640 0.004 0.000 0.247 366 D C -0.932 175.489 176.300 0.202 0.000 1.063 366 D CA -0.065 54.093 54.000 0.263 0.000 0.867 366 D CB 1.645 42.587 40.800 0.238 0.000 1.168 366 D HN 0.409 nan 8.370 nan 0.000 0.445 367 D N 0.406 120.962 120.400 0.261 0.000 2.610 367 D HA 0.225 4.868 4.640 0.004 0.000 0.271 367 D C -0.729 175.722 176.300 0.251 0.000 1.174 367 D CA -0.640 53.475 54.000 0.192 0.000 0.949 367 D CB 2.071 42.931 40.800 0.100 0.000 1.430 367 D HN 0.206 nan 8.370 nan 0.000 0.467 368 K N 0.573 121.084 120.400 0.186 0.000 2.484 368 K HA 0.036 4.358 4.320 0.004 0.000 0.280 368 K C 0.897 177.664 176.600 0.278 0.000 1.013 368 K CA -0.142 56.242 56.287 0.162 0.000 1.029 368 K CB 0.627 33.196 32.500 0.114 0.000 0.902 368 K HN 0.326 nan 8.250 nan 0.000 0.481 369 c N 3.364 122.029 118.600 0.109 0.000 2.456 369 c HA -0.030 4.542 4.570 0.004 0.000 0.279 369 c C 1.709 175.894 174.090 0.158 0.000 1.427 369 c CA 0.477 56.802 56.329 -0.006 0.000 1.778 369 c CB -0.960 41.435 42.510 -0.192 0.000 1.842 369 c HN 0.752 nan 8.230 nan 0.000 0.531 370 N N 0.557 119.371 118.700 0.190 0.000 2.322 370 N HA 0.170 4.912 4.740 0.004 0.000 0.194 370 N C -0.037 175.614 175.510 0.236 0.000 1.126 370 N CA 0.191 53.355 53.050 0.191 0.000 0.845 370 N CB 0.042 38.600 38.487 0.119 0.000 0.976 370 N HN 0.534 nan 8.380 nan 0.000 0.475 371 L N 1.049 122.476 121.223 0.339 0.000 2.371 371 L HA 0.288 4.630 4.340 0.004 0.000 0.272 371 L C 0.525 177.633 176.870 0.396 0.000 1.124 371 L CA -0.616 54.399 54.840 0.291 0.000 0.816 371 L CB 1.051 43.238 42.059 0.213 0.000 1.129 371 L HN -0.038 nan 8.230 nan 0.000 0.448 372 A N 4.764 127.720 122.820 0.226 0.000 2.320 372 A HA 0.593 4.915 4.320 0.004 0.000 0.287 372 A C -0.332 177.303 177.584 0.085 0.000 1.181 372 A CA -0.326 51.841 52.037 0.217 0.000 0.831 372 A CB 0.335 19.402 19.000 0.111 0.000 1.102 372 A HN 0.791 nan 8.150 nan 0.000 0.513 373 K N 1.005 121.456 120.400 0.084 0.000 2.469 373 K HA 0.570 4.892 4.320 0.004 0.000 0.268 373 K C -1.213 175.390 176.600 0.005 0.000 1.027 373 K CA -0.702 55.498 56.287 -0.146 0.000 0.893 373 K CB 1.233 33.346 32.500 -0.644 0.000 1.460 373 K HN 0.528 nan 8.250 nan 0.000 0.449 374 F N 0.583 120.597 119.950 0.107 0.000 2.390 374 F HA 0.349 4.878 4.527 0.003 0.000 0.307 374 F C 0.310 176.308 175.800 0.330 0.000 1.227 374 F CA 0.383 58.458 58.000 0.126 0.000 1.179 374 F CB 0.428 39.373 39.000 -0.092 0.000 1.280 374 F HN 0.565 nan 8.300 nan 0.000 0.548 375 W N -0.261 121.216 121.300 0.295 0.000 3.042 375 W HA 0.786 5.448 4.660 0.003 0.000 0.342 375 W C -2.495 174.132 176.519 0.180 0.000 1.240 375 W CA -1.316 56.209 57.345 0.299 0.000 1.166 375 W CB 0.637 30.293 29.460 0.326 0.000 1.469 375 W HN 0.264 nan 8.180 nan 0.000 0.579 376 I N 2.854 123.650 120.570 0.377 0.000 2.466 376 I HA 0.397 4.569 4.170 0.004 0.000 0.289 376 I C -0.613 175.733 176.117 0.380 0.000 1.026 376 I CA -0.612 60.813 61.300 0.208 0.000 1.078 376 I CB 1.436 39.554 38.000 0.196 0.000 1.249 376 I HN 0.504 nan 8.210 nan 0.000 0.429 377 c N 4.864 123.653 118.600 0.315 0.000 2.365 377 c HA 0.593 5.165 4.570 0.004 0.000 0.349 377 c C 0.101 174.339 174.090 0.246 0.000 1.191 377 c CA -0.639 55.879 56.329 0.316 0.000 2.114 377 c CB 1.404 44.111 42.510 0.329 0.000 2.367 377 c HN 0.705 nan 8.230 nan 0.000 0.530 378 K N 2.035 122.555 120.400 0.201 0.000 2.468 378 K HA 0.620 4.942 4.320 0.004 0.000 0.252 378 K C -1.198 175.436 176.600 0.056 0.000 0.932 378 K CA -0.368 55.919 56.287 -0.000 0.000 0.794 378 K CB 1.166 33.598 32.500 -0.113 0.000 1.241 378 K HN 0.930 nan 8.250 nan 0.000 0.428 379 K N 0.633 121.038 120.400 0.009 0.000 2.555 379 K HA 0.322 4.644 4.320 0.004 0.000 0.279 379 K C -1.107 175.439 176.600 -0.091 0.000 0.986 379 K CA -0.928 55.350 56.287 -0.016 0.000 0.880 379 K CB 1.669 34.172 32.500 0.005 0.000 1.474 379 K HN 0.348 nan 8.250 nan 0.000 0.433 380 S N 0.016 115.669 115.700 -0.079 0.000 2.576 380 S HA 0.441 4.914 4.470 0.004 0.000 0.276 380 S C -0.227 174.343 174.600 -0.050 0.000 1.339 380 S CA -0.237 57.918 58.200 -0.075 0.000 1.039 380 S CB 0.257 63.426 63.200 -0.052 0.000 0.902 380 S HN 0.671 nan 8.310 nan 0.000 0.516 381 A N 2.907 125.724 122.820 -0.006 0.000 2.327 381 A HA 0.704 5.026 4.320 0.004 0.000 0.283 381 A C 0.387 178.020 177.584 0.081 0.000 1.127 381 A CA -0.295 51.801 52.037 0.099 0.000 0.810 381 A CB 0.258 19.452 19.000 0.324 0.000 1.066 381 A HN 1.156 nan 8.150 nan 0.000 0.492 382 A N 1.691 124.546 122.820 0.059 0.000 2.351 382 A HA 0.598 4.920 4.320 0.004 0.000 0.257 382 A C 0.396 178.005 177.584 0.041 0.000 1.087 382 A CA -0.181 51.873 52.037 0.028 0.000 0.798 382 A CB 0.196 19.198 19.000 0.002 0.000 1.033 382 A HN 0.897 nan 8.150 nan 0.000 0.488 383 S N 0.093 115.804 115.700 0.018 0.000 2.530 383 S HA 0.575 5.047 4.470 0.004 0.000 0.322 383 S C -0.302 174.291 174.600 -0.011 0.000 1.085 383 S CA -0.358 57.847 58.200 0.009 0.000 1.096 383 S CB 0.320 63.528 63.200 0.014 0.000 0.988 383 S HN 1.233 nan 8.310 nan 0.000 0.466 384 c N 0.000 118.587 118.600 -0.022 0.000 2.653 384 c HA 0.000 4.572 4.570 0.004 0.000 0.325 384 c CA 0.000 56.309 56.329 -0.033 0.000 1.963 384 c CB 0.000 42.483 42.510 -0.045 0.000 2.134 384 c HN 0.000 nan 8.230 nan 0.000 0.568