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 1sl5_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 S 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 4.460 nan 0.000 0.325 253 C C 0.000 175.044 174.990 0.090 0.000 1.270 253 C CA 0.000 59.059 59.018 0.068 0.000 1.963 253 C CB 0.000 27.749 27.740 0.014 0.000 2.134 254 H N 4.113 123.130 119.070 -0.088 0.000 2.495 254 H HA 0.628 5.203 4.556 0.031 0.000 0.348 254 H C -2.153 173.085 175.328 -0.150 0.000 1.113 254 H CA -1.993 53.968 56.048 -0.144 0.000 1.195 254 H CB 1.292 30.970 29.762 -0.141 0.000 1.521 254 H HN 0.314 nan 8.280 nan 0.000 0.509 255 P HA -0.166 nan 4.420 nan 0.000 0.216 255 P C -0.299 176.873 177.300 -0.214 0.000 1.157 255 P CA 1.024 63.962 63.100 -0.271 0.000 0.880 255 P CB 0.234 31.584 31.700 -0.584 0.000 0.791 256 c N -2.600 115.851 118.600 -0.250 0.000 2.779 256 c HA 0.550 5.141 4.570 0.035 0.000 0.314 256 c C -2.416 171.479 174.090 -0.323 0.000 1.231 256 c CA -1.859 54.357 56.329 -0.189 0.000 1.652 256 c CB 1.364 43.951 42.510 0.129 0.000 2.198 256 c HN 0.058 nan 8.230 nan 0.000 0.483 257 P HA 0.077 nan 4.420 nan 0.000 0.272 257 P C -0.842 176.630 177.300 0.285 0.000 1.240 257 P CA -0.248 62.832 63.100 -0.033 0.000 0.791 257 P CB 0.352 31.917 31.700 -0.225 0.000 0.978 258 W N 1.218 122.679 121.300 0.269 0.000 2.231 258 W HA 0.037 4.706 4.660 0.016 0.000 0.341 258 W C 1.347 178.095 176.519 0.382 0.000 1.298 258 W CA 1.231 58.749 57.345 0.288 0.000 1.266 258 W CB -0.465 29.120 29.460 0.208 0.000 1.172 258 W HN 0.658 nan 8.180 nan 0.000 0.568 259 E N -0.542 119.951 120.200 0.489 0.000 4.153 259 E HA -0.255 4.116 4.350 0.035 0.000 0.376 259 E C -0.511 176.300 176.600 0.352 0.000 0.598 259 E CA 0.906 57.543 56.400 0.395 0.000 1.343 259 E CB -1.506 28.441 29.700 0.411 0.000 1.793 259 E HN 0.391 nan 8.360 nan 0.000 0.392 260 W N 1.363 122.808 121.300 0.243 0.000 2.417 260 W HA 0.450 5.144 4.660 0.057 0.000 0.317 260 W C 0.666 177.317 176.519 0.219 0.000 1.121 260 W CA -0.203 57.298 57.345 0.260 0.000 1.208 260 W CB 1.454 31.031 29.460 0.196 0.000 1.253 260 W HN -0.209 nan 8.180 nan 0.000 0.533 261 T N 4.277 119.089 114.554 0.431 0.000 2.806 261 T HA 0.317 4.688 4.350 0.035 0.000 0.290 261 T C -0.885 174.122 174.700 0.511 0.000 0.966 261 T CA -0.527 61.809 62.100 0.393 0.000 1.060 261 T CB -0.036 69.019 68.868 0.312 0.000 0.927 261 T HN 0.183 nan 8.240 nan 0.000 0.485 262 F N 6.635 126.746 119.950 0.269 0.000 2.410 262 F HA 0.641 5.186 4.527 0.031 0.000 0.348 262 F C -1.182 174.765 175.800 0.245 0.000 1.106 262 F CA -1.377 56.759 58.000 0.226 0.000 1.163 262 F CB 0.443 39.504 39.000 0.102 0.000 1.129 262 F HN 0.541 nan 8.300 nan 0.000 0.516 263 F N 5.890 125.366 119.950 -0.789 0.000 2.630 263 F HA 0.270 4.818 4.527 0.035 0.000 0.325 263 F C -0.505 174.794 175.800 -0.834 0.000 1.184 263 F CA -0.848 56.627 58.000 -0.875 0.000 1.011 263 F CB 1.236 39.550 39.000 -1.143 0.000 1.268 263 F HN 0.653 nan 8.300 nan 0.000 0.480 264 Q N 4.790 123.722 119.800 -1.445 0.000 2.413 264 Q HA -0.206 4.155 4.340 0.035 0.000 0.364 264 Q C 1.150 176.802 176.000 -0.580 0.000 1.359 264 Q CA 1.247 56.456 55.803 -0.990 0.000 1.097 264 Q CB -1.506 26.546 28.738 -1.143 0.000 1.286 264 Q HN 1.507 nan 8.270 nan 0.000 0.358 265 G N -0.471 108.024 108.800 -0.508 0.000 2.162 265 G HA2 -0.290 3.691 3.960 0.035 0.000 0.260 265 G HA3 -0.290 3.691 3.960 0.035 0.000 0.260 265 G C -0.040 174.827 174.900 -0.056 0.000 0.976 265 G CA 0.300 45.353 45.100 -0.079 0.000 0.655 265 G HN 0.489 nan 8.290 nan 0.000 0.533 266 N N -1.018 117.584 118.700 -0.164 0.000 2.321 266 N HA 0.615 5.376 4.740 0.035 0.000 0.290 266 N C -0.757 174.743 175.510 -0.016 0.000 1.212 266 N CA 0.019 53.018 53.050 -0.086 0.000 0.767 266 N CB 1.911 40.330 38.487 -0.114 0.000 1.494 266 N HN 0.144 nan 8.380 nan 0.000 0.479 267 c N 1.617 120.163 118.600 -0.090 0.000 2.379 267 c HA 0.614 5.205 4.570 0.035 0.000 0.323 267 c C -0.750 173.404 174.090 0.108 0.000 1.262 267 c CA -0.725 55.708 56.329 0.172 0.000 1.581 267 c CB -0.948 41.671 42.510 0.181 0.000 2.221 267 c HN 0.572 nan 8.230 nan 0.000 0.497 268 Y N 1.161 121.781 120.300 0.533 0.000 2.524 268 Y HA 0.727 5.294 4.550 0.029 0.000 0.344 268 Y C -0.394 175.588 175.900 0.136 0.000 1.012 268 Y CA -1.106 57.228 58.100 0.389 0.000 1.068 268 Y CB 1.415 40.050 38.460 0.291 0.000 1.249 268 Y HN 0.657 nan 8.280 nan 0.000 0.468 269 F N 3.761 123.567 119.950 -0.240 0.000 2.588 269 F HA 0.589 5.115 4.527 -0.002 0.000 0.318 269 F C -1.476 174.081 175.800 -0.405 0.000 1.155 269 F CA -1.063 56.526 58.000 -0.685 0.000 0.967 269 F CB 1.485 39.438 39.000 -1.746 0.000 1.236 269 F HN 0.523 nan 8.300 nan 0.000 0.455 270 M N 5.921 124.871 119.600 -1.084 0.000 2.268 270 M HA 0.462 4.963 4.480 0.035 0.000 0.344 270 M C -0.358 175.169 176.300 -1.288 0.000 1.106 270 M CA -0.541 54.231 55.300 -0.881 0.000 1.010 270 M CB 1.539 33.775 32.600 -0.606 0.000 1.649 270 M HN 0.794 nan 8.290 nan 0.000 0.443 271 S N 3.222 118.269 115.700 -1.089 0.000 2.589 271 S HA 0.183 4.674 4.470 0.035 0.000 0.265 271 S C 0.054 174.377 174.600 -0.462 0.000 1.342 271 S CA -0.267 57.330 58.200 -1.004 0.000 1.005 271 S CB 0.429 62.423 63.200 -2.010 0.000 0.909 271 S HN 0.927 nan 8.310 nan 0.000 0.555 272 N N -0.065 118.498 118.700 -0.227 0.000 2.200 272 N HA 0.208 4.969 4.740 0.035 0.000 0.224 272 N C -0.629 174.978 175.510 0.162 0.000 1.179 272 N CA -0.076 52.978 53.050 0.007 0.000 0.877 272 N CB 0.556 39.024 38.487 -0.031 0.000 1.072 272 N HN 0.755 nan 8.380 nan 0.000 0.519 273 S N -0.594 115.130 115.700 0.041 0.000 2.685 273 S HA 0.413 4.904 4.470 0.035 0.000 0.282 273 S C -1.370 173.090 174.600 -0.232 0.000 1.159 273 S CA -0.893 57.286 58.200 -0.034 0.000 0.833 273 S CB 2.223 65.500 63.200 0.129 0.000 1.151 273 S HN -0.045 nan 8.310 nan 0.000 0.485 274 Q N 0.085 119.786 119.800 -0.165 0.000 2.337 274 Q HA 0.667 5.028 4.340 0.035 0.000 0.266 274 Q C -0.848 175.281 176.000 0.215 0.000 1.023 274 Q CA -0.666 55.083 55.803 -0.091 0.000 0.829 274 Q CB 2.200 30.744 28.738 -0.323 0.000 1.306 274 Q HN 0.549 nan 8.270 nan 0.000 0.449 275 R N 0.920 121.631 120.500 0.352 0.000 2.799 275 R HA 0.307 4.667 4.340 0.035 0.000 0.270 275 R C -0.716 175.798 176.300 0.356 0.000 1.010 275 R CA -1.026 55.198 56.100 0.207 0.000 0.916 275 R CB 1.261 31.508 30.300 -0.089 0.000 1.228 275 R HN 0.744 nan 8.270 nan 0.000 0.469 276 N N -0.598 118.255 118.700 0.255 0.000 2.317 276 N HA -0.062 4.699 4.740 0.035 0.000 0.245 276 N C 0.579 176.125 175.510 0.061 0.000 1.294 276 N CA -0.423 52.844 53.050 0.362 0.000 0.924 276 N CB 0.374 39.010 38.487 0.249 0.000 1.186 276 N HN 0.645 nan 8.380 nan 0.000 0.495 277 W N -0.020 120.930 121.300 -0.583 0.000 2.317 277 W HA -0.196 4.486 4.660 0.037 0.000 0.318 277 W C 1.949 178.075 176.519 -0.654 0.000 1.227 277 W CA 2.096 58.734 57.345 -1.179 0.000 1.269 277 W CB -0.687 27.914 29.460 -1.432 0.000 1.155 277 W HN 0.736 nan 8.180 nan 0.000 0.484 278 H N -0.794 118.166 119.070 -0.183 0.000 2.353 278 H HA -0.159 4.417 4.556 0.034 0.000 0.300 278 H C 1.762 176.895 175.328 -0.326 0.000 1.090 278 H CA 2.077 57.974 56.048 -0.252 0.000 1.327 278 H CB -0.586 29.140 29.762 -0.061 0.000 1.383 278 H HN 0.032 nan 8.280 nan 0.000 0.508 279 D N -0.337 119.975 120.400 -0.146 0.000 2.178 279 D HA -0.076 4.585 4.640 0.035 0.000 0.202 279 D C 2.093 178.114 176.300 -0.465 0.000 0.974 279 D CA 0.931 54.794 54.000 -0.227 0.000 0.841 279 D CB -0.184 40.527 40.800 -0.148 0.000 0.953 279 D HN 0.244 nan 8.370 nan 0.000 0.478 280 S N 0.160 115.499 115.700 -0.601 0.000 2.383 280 S HA -0.030 4.461 4.470 0.035 0.000 0.227 280 S C 2.135 176.310 174.600 -0.709 0.000 1.026 280 S CA 0.306 57.935 58.200 -0.951 0.000 0.981 280 S CB 0.015 62.860 63.200 -0.591 0.000 0.818 280 S HN 0.272 nan 8.310 nan 0.000 0.472 281 I N 1.435 121.632 120.570 -0.622 0.000 2.179 281 I HA -0.201 3.990 4.170 0.035 0.000 0.242 281 I C 2.470 178.408 176.117 -0.298 0.000 1.088 281 I CA 1.197 62.208 61.300 -0.483 0.000 1.357 281 I CB -0.771 36.876 38.000 -0.590 0.000 1.051 281 I HN 0.270 nan 8.210 nan 0.000 0.409 282 T N 0.748 115.135 114.554 -0.278 0.000 2.788 282 T HA -0.142 4.229 4.350 0.035 0.000 0.268 282 T C 2.042 176.652 174.700 -0.150 0.000 1.044 282 T CA 1.359 63.354 62.100 -0.175 0.000 1.139 282 T CB -0.299 68.481 68.868 -0.146 0.000 0.867 282 T HN 0.480 nan 8.240 nan 0.000 0.454 283 A N 0.566 123.237 122.820 -0.249 0.000 1.908 283 A HA -0.142 4.199 4.320 0.035 0.000 0.218 283 A C 2.690 180.302 177.584 0.047 0.000 1.181 283 A CA 1.589 53.542 52.037 -0.140 0.000 0.627 283 A CB -1.282 17.463 19.000 -0.425 0.000 0.818 283 A HN 0.637 nan 8.150 nan 0.000 0.445 284 c N -0.823 117.791 118.600 0.022 0.000 2.466 284 c HA -0.022 4.568 4.570 0.035 0.000 0.278 284 c C 2.678 176.828 174.090 0.101 0.000 1.288 284 c CA 1.128 57.557 56.329 0.166 0.000 1.722 284 c CB -1.000 41.605 42.510 0.158 0.000 2.017 284 c HN 0.612 nan 8.230 nan 0.000 0.488 285 K N 0.894 121.303 120.400 0.015 0.000 2.103 285 K HA -0.164 4.177 4.320 0.035 0.000 0.207 285 K C 1.793 178.401 176.600 0.013 0.000 1.048 285 K CA 1.343 57.631 56.287 0.002 0.000 0.930 285 K CB -0.249 32.232 32.500 -0.032 0.000 0.716 285 K HN 0.620 nan 8.250 nan 0.000 0.444 286 E N 0.524 120.735 120.200 0.018 0.000 2.265 286 E HA -0.122 4.249 4.350 0.035 0.000 0.196 286 E C 1.189 177.813 176.600 0.041 0.000 0.996 286 E CA 1.203 57.618 56.400 0.024 0.000 0.832 286 E CB 0.095 29.810 29.700 0.025 0.000 0.756 286 E HN 0.220 nan 8.360 nan 0.000 0.491 287 V N -2.906 117.055 119.914 0.077 0.000 3.043 287 V HA 0.482 4.623 4.120 0.035 0.000 0.357 287 V C 0.913 177.013 176.094 0.010 0.000 1.372 287 V CA 0.051 62.402 62.300 0.084 0.000 1.214 287 V CB -0.189 31.769 31.823 0.224 0.000 1.224 287 V HN 0.185 nan 8.190 nan 0.000 0.507 288 G N -0.123 108.672 108.800 -0.008 0.000 2.225 288 G HA2 -0.014 3.967 3.960 0.035 0.000 0.267 288 G HA3 -0.014 3.967 3.960 0.035 0.000 0.267 288 G C 0.309 175.179 174.900 -0.050 0.000 1.024 288 G CA 0.742 45.811 45.100 -0.052 0.000 0.784 288 G HN 1.631 nan 8.290 nan 0.000 0.507 289 A N -1.385 121.460 122.820 0.041 0.000 2.548 289 A HA 0.981 5.322 4.320 0.035 0.000 0.262 289 A C -0.073 177.568 177.584 0.093 0.000 1.271 289 A CA 0.328 52.422 52.037 0.095 0.000 0.839 289 A CB 1.331 20.521 19.000 0.317 0.000 1.381 289 A HN 0.988 nan 8.150 nan 0.000 0.468 290 Q N -0.383 119.490 119.800 0.122 0.000 2.315 290 Q HA 0.502 4.863 4.340 0.035 0.000 0.273 290 Q C -1.806 174.270 176.000 0.127 0.000 1.053 290 Q CA -0.853 54.998 55.803 0.080 0.000 0.817 290 Q CB 1.844 30.611 28.738 0.049 0.000 1.326 290 Q HN 0.753 nan 8.270 nan 0.000 0.423 291 L N 4.143 125.406 121.223 0.067 0.000 2.660 291 L HA 0.047 4.408 4.340 0.035 0.000 0.272 291 L C -0.284 176.698 176.870 0.187 0.000 1.194 291 L CA 0.817 55.726 54.840 0.114 0.000 0.945 291 L CB 0.544 42.540 42.059 -0.104 0.000 1.212 291 L HN 0.593 nan 8.230 nan 0.000 0.490 292 V N 7.302 127.381 119.914 0.275 0.000 2.703 292 V HA -0.095 4.046 4.120 0.035 0.000 0.300 292 V C 0.068 176.302 176.094 0.233 0.000 1.063 292 V CA 0.458 62.925 62.300 0.279 0.000 1.240 292 V CB 0.194 32.257 31.823 0.399 0.000 0.845 292 V HN 0.521 nan 8.190 nan 0.000 0.476 293 V N 9.166 129.115 119.914 0.057 0.000 2.347 293 V HA 0.409 4.550 4.120 0.035 0.000 0.280 293 V C 0.331 176.080 176.094 -0.575 0.000 1.021 293 V CA -0.484 61.645 62.300 -0.286 0.000 0.847 293 V CB 1.505 33.206 31.823 -0.203 0.000 0.990 293 V HN 0.706 nan 8.190 nan 0.000 0.444 294 I N 5.834 125.717 120.570 -1.144 0.000 2.441 294 I HA 0.323 4.514 4.170 0.035 0.000 0.287 294 I C 0.941 176.673 176.117 -0.643 0.000 1.049 294 I CA -0.232 60.707 61.300 -0.601 0.000 1.381 294 I CB 0.969 38.806 38.000 -0.271 0.000 1.409 294 I HN 0.541 nan 8.210 nan 0.000 0.523 295 K N 3.686 124.008 120.400 -0.130 0.000 2.402 295 K HA 0.206 4.547 4.320 0.035 0.000 0.203 295 K C 0.016 176.806 176.600 0.317 0.000 1.077 295 K CA 0.195 56.502 56.287 0.033 0.000 1.051 295 K CB 0.693 33.188 32.500 -0.009 0.000 0.907 295 K HN 0.762 nan 8.250 nan 0.000 0.554 296 S N -1.911 114.037 115.700 0.414 0.000 2.570 296 S HA 0.594 5.085 4.470 0.035 0.000 0.270 296 S C 0.720 175.528 174.600 0.346 0.000 1.149 296 S CA -0.249 58.152 58.200 0.335 0.000 0.837 296 S CB 1.718 65.026 63.200 0.181 0.000 1.124 296 S HN -0.054 nan 8.310 nan 0.000 0.465 297 A N 1.116 124.034 122.820 0.163 0.000 1.940 297 A HA -0.026 4.315 4.320 0.035 0.000 0.219 297 A C 1.764 179.444 177.584 0.160 0.000 1.176 297 A CA 2.078 54.213 52.037 0.163 0.000 0.631 297 A CB -1.199 17.865 19.000 0.106 0.000 0.814 297 A HN 0.888 nan 8.150 nan 0.000 0.446 298 E N -0.240 120.056 120.200 0.161 0.000 2.077 298 E HA -0.177 4.194 4.350 0.035 0.000 0.193 298 E C 1.938 178.689 176.600 0.253 0.000 0.989 298 E CA 1.403 57.916 56.400 0.187 0.000 0.800 298 E CB -0.260 29.547 29.700 0.179 0.000 0.746 298 E HN 0.813 nan 8.360 nan 0.000 0.452 299 E N 0.193 120.572 120.200 0.298 0.000 2.110 299 E HA -0.283 4.088 4.350 0.035 0.000 0.193 299 E C 2.049 178.778 176.600 0.215 0.000 0.988 299 E CA 1.205 57.804 56.400 0.332 0.000 0.804 299 E CB 0.062 29.962 29.700 0.334 0.000 0.745 299 E HN 0.122 nan 8.360 nan 0.000 0.458 300 Q N 1.181 121.106 119.800 0.208 0.000 2.050 300 Q HA -0.183 4.177 4.340 0.035 0.000 0.202 300 Q C 1.668 177.665 176.000 -0.005 0.000 0.980 300 Q CA 2.156 58.041 55.803 0.137 0.000 0.840 300 Q CB -0.372 28.338 28.738 -0.045 0.000 0.898 300 Q HN 0.252 nan 8.270 nan 0.000 0.424 301 N N -0.260 118.428 118.700 -0.020 0.000 2.166 301 N HA -0.153 4.608 4.740 0.035 0.000 0.186 301 N C 1.611 177.061 175.510 -0.100 0.000 1.019 301 N CA 1.447 54.472 53.050 -0.041 0.000 0.856 301 N CB -0.529 37.969 38.487 0.018 0.000 0.993 301 N HN 0.417 nan 8.380 nan 0.000 0.426 302 F N 1.800 121.567 119.950 -0.305 0.000 2.102 302 F HA -0.066 4.482 4.527 0.034 0.000 0.298 302 F C 2.121 177.596 175.800 -0.541 0.000 1.105 302 F CA 1.067 58.729 58.000 -0.563 0.000 1.239 302 F CB -0.251 38.066 39.000 -1.138 0.000 0.991 302 F HN -0.107 nan 8.300 nan 0.000 0.474 303 L N 0.037 120.878 121.223 -0.636 0.000 2.056 303 L HA -0.192 4.169 4.340 0.035 0.000 0.207 303 L C 2.553 178.911 176.870 -0.854 0.000 1.078 303 L CA 1.419 55.752 54.840 -0.844 0.000 0.749 303 L CB -0.886 40.865 42.059 -0.513 0.000 0.901 303 L HN 0.222 nan 8.230 nan 0.000 0.433 304 Q N 0.438 119.945 119.800 -0.489 0.000 2.135 304 Q HA -0.252 4.109 4.340 0.035 0.000 0.204 304 Q C 2.069 177.876 176.000 -0.322 0.000 0.981 304 Q CA 1.721 57.350 55.803 -0.289 0.000 0.856 304 Q CB -0.412 28.322 28.738 -0.006 0.000 0.902 304 Q HN 0.346 nan 8.270 nan 0.000 0.425 305 L N 0.260 121.270 121.223 -0.355 0.000 2.079 305 L HA -0.196 4.165 4.340 0.035 0.000 0.210 305 L C 2.163 178.805 176.870 -0.380 0.000 1.081 305 L CA 2.111 56.761 54.840 -0.318 0.000 0.752 305 L CB -0.704 41.167 42.059 -0.313 0.000 0.896 305 L HN 0.311 nan 8.230 nan 0.000 0.433 306 Q N -1.141 118.336 119.800 -0.538 0.000 2.224 306 Q HA -0.116 4.245 4.340 0.035 0.000 0.203 306 Q C 2.168 177.910 176.000 -0.430 0.000 0.970 306 Q CA 1.958 57.450 55.803 -0.519 0.000 0.865 306 Q CB -0.123 28.219 28.738 -0.660 0.000 0.922 306 Q HN 0.568 nan 8.270 nan 0.000 0.445 307 S N -0.896 114.559 115.700 -0.409 0.000 2.404 307 S HA -0.036 4.455 4.470 0.035 0.000 0.223 307 S C 1.794 176.268 174.600 -0.210 0.000 1.040 307 S CA 0.693 58.721 58.200 -0.285 0.000 0.957 307 S CB -0.109 62.990 63.200 -0.168 0.000 0.826 307 S HN 0.657 nan 8.310 nan 0.000 0.491 308 S N 1.868 117.465 115.700 -0.171 0.000 2.423 308 S HA -0.022 4.469 4.470 0.035 0.000 0.231 308 S C 1.738 176.246 174.600 -0.154 0.000 1.014 308 S CA 0.782 58.910 58.200 -0.121 0.000 0.965 308 S CB -0.218 62.935 63.200 -0.078 0.000 0.785 308 S HN 0.287 nan 8.310 nan 0.000 0.495 309 R N 2.671 123.054 120.500 -0.196 0.000 2.064 309 R HA -0.003 4.358 4.340 0.035 0.000 0.228 309 R C 2.489 178.665 176.300 -0.205 0.000 1.144 309 R CA 2.176 58.161 56.100 -0.191 0.000 0.932 309 R CB -1.106 29.063 30.300 -0.219 0.000 0.833 309 R HN 0.565 nan 8.270 nan 0.000 0.429 310 S N 0.357 115.902 115.700 -0.258 0.000 2.547 310 S HA -0.061 4.430 4.470 0.035 0.000 0.235 310 S C 0.595 175.020 174.600 -0.292 0.000 0.980 310 S CA 0.622 58.651 58.200 -0.286 0.000 0.941 310 S CB -0.440 62.537 63.200 -0.371 0.000 0.763 310 S HN 0.576 nan 8.310 nan 0.000 0.532 311 N N 1.401 119.939 118.700 -0.269 0.000 2.740 311 N HA -0.162 4.599 4.740 0.035 0.000 0.248 311 N C -0.906 174.349 175.510 -0.426 0.000 1.062 311 N CA 0.568 53.444 53.050 -0.291 0.000 0.704 311 N CB -1.008 37.339 38.487 -0.233 0.000 0.968 311 N HN 0.671 nan 8.380 nan 0.000 0.547 312 R N -0.179 120.067 120.500 -0.424 0.000 2.711 312 R HA 0.424 4.785 4.340 0.035 0.000 0.284 312 R C -0.212 175.918 176.300 -0.284 0.000 0.968 312 R CA -0.592 55.242 56.100 -0.444 0.000 0.924 312 R CB 0.907 30.878 30.300 -0.548 0.000 1.162 312 R HN 0.036 nan 8.270 nan 0.000 0.465 313 F N 1.040 121.030 119.950 0.067 0.000 2.424 313 F HA 0.273 4.823 4.527 0.038 0.000 0.356 313 F C 0.455 176.292 175.800 0.063 0.000 1.110 313 F CA -0.168 57.853 58.000 0.036 0.000 1.161 313 F CB 1.615 40.598 39.000 -0.029 0.000 1.115 313 F HN 0.248 nan 8.300 nan 0.000 0.507 314 T N 2.226 116.941 114.554 0.269 0.000 2.886 314 T HA 0.216 4.587 4.350 0.035 0.000 0.292 314 T C -0.831 174.079 174.700 0.350 0.000 1.012 314 T CA -0.810 61.466 62.100 0.293 0.000 0.982 314 T CB 0.923 69.979 68.868 0.314 0.000 1.018 314 T HN 0.426 nan 8.240 nan 0.000 0.451 315 W N 3.989 125.530 121.300 0.401 0.000 2.170 315 W HA 0.512 5.191 4.660 0.031 0.000 0.336 315 W C 0.626 177.325 176.519 0.301 0.000 1.283 315 W CA -0.996 56.550 57.345 0.336 0.000 1.224 315 W CB 0.612 30.302 29.460 0.383 0.000 1.132 315 W HN 0.528 nan 8.180 nan 0.000 0.571 316 M N 1.296 121.181 119.600 0.476 0.000 2.690 316 M HA 0.697 5.198 4.480 0.035 0.000 0.302 316 M C 0.360 176.889 176.300 0.381 0.000 1.234 316 M CA -0.896 54.574 55.300 0.283 0.000 0.853 316 M CB 1.689 34.157 32.600 -0.220 0.000 1.748 316 M HN 0.473 nan 8.290 nan 0.000 0.469 317 G N 2.061 111.094 108.800 0.388 0.000 3.316 317 G HA2 0.445 4.426 3.960 0.035 0.000 0.255 317 G HA3 0.445 4.426 3.960 0.035 0.000 0.255 317 G C -1.155 174.037 174.900 0.488 0.000 0.880 317 G CA -0.063 45.284 45.100 0.411 0.000 1.956 317 G HN 0.517 nan 8.290 nan 0.000 0.634 318 L N 1.276 122.679 121.223 0.300 0.000 2.431 318 L HA 0.829 5.190 4.340 0.035 0.000 0.266 318 L C -0.328 176.524 176.870 -0.030 0.000 0.978 318 L CA -0.577 54.181 54.840 -0.138 0.000 0.822 318 L CB 2.360 43.903 42.059 -0.860 0.000 1.310 318 L HN 0.267 nan 8.230 nan 0.000 0.409 319 S N 1.309 116.963 115.700 -0.077 0.000 2.587 319 S HA 0.618 5.109 4.470 0.035 0.000 0.269 319 S C -1.285 172.897 174.600 -0.697 0.000 1.154 319 S CA -0.170 57.768 58.200 -0.436 0.000 0.824 319 S CB 1.681 64.306 63.200 -0.958 0.000 1.118 319 S HN 0.719 nan 8.310 nan 0.000 0.462 320 D N 0.624 120.286 120.400 -1.230 0.000 2.720 320 D HA 0.233 4.894 4.640 0.035 0.000 0.285 320 D C 1.021 176.920 176.300 -0.668 0.000 1.359 320 D CA -0.457 52.874 54.000 -1.116 0.000 0.818 320 D CB -0.435 39.260 40.800 -1.842 0.000 1.108 320 D HN 0.437 nan 8.370 nan 0.000 0.474 321 L N 0.161 121.067 121.223 -0.528 0.000 2.017 321 L HA -0.156 4.205 4.340 0.035 0.000 0.208 321 L C 2.100 178.834 176.870 -0.227 0.000 1.073 321 L CA 1.142 55.779 54.840 -0.340 0.000 0.745 321 L CB -0.346 41.545 42.059 -0.280 0.000 0.894 321 L HN 0.110 nan 8.230 nan 0.000 0.432 322 N N -0.531 118.052 118.700 -0.195 0.000 2.244 322 N HA -0.129 4.632 4.740 0.035 0.000 0.183 322 N C 0.686 176.115 175.510 -0.135 0.000 1.016 322 N CA 0.827 53.801 53.050 -0.127 0.000 0.866 322 N CB 0.069 38.505 38.487 -0.084 0.000 0.980 322 N HN 0.213 nan 8.380 nan 0.000 0.430 323 Q N 1.032 120.720 119.800 -0.188 0.000 2.483 323 Q HA 0.151 4.512 4.340 0.035 0.000 0.245 323 Q C -1.723 174.133 176.000 -0.239 0.000 0.902 323 Q CA -0.479 55.224 55.803 -0.168 0.000 0.767 323 Q CB 1.064 29.732 28.738 -0.117 0.000 1.341 323 Q HN -0.096 nan 8.270 nan 0.000 0.453 324 E N 2.338 122.406 120.200 -0.219 0.000 2.694 324 E HA 0.292 4.663 4.350 0.035 0.000 0.250 324 E C 1.014 177.492 176.600 -0.205 0.000 0.963 324 E CA 2.171 58.425 56.400 -0.244 0.000 0.949 324 E CB -0.147 29.457 29.700 -0.160 0.000 0.911 324 E HN 0.831 nan 8.360 nan 0.000 0.500 325 G N 3.457 112.098 108.800 -0.265 0.000 2.258 325 G HA2 -0.243 3.737 3.960 0.035 0.000 0.233 325 G HA3 -0.243 3.737 3.960 0.035 0.000 0.233 325 G C 0.390 175.251 174.900 -0.065 0.000 1.006 325 G CA 0.196 45.240 45.100 -0.093 0.000 0.620 325 G HN 0.637 nan 8.290 nan 0.000 0.511 326 T N 1.633 116.066 114.554 -0.202 0.000 2.910 326 T HA 0.466 4.837 4.350 0.035 0.000 0.323 326 T C -0.346 174.219 174.700 -0.224 0.000 1.091 326 T CA -0.291 61.750 62.100 -0.098 0.000 0.960 326 T CB 0.204 69.027 68.868 -0.075 0.000 1.024 326 T HN 0.302 nan 8.240 nan 0.000 0.509 327 W N 2.749 124.050 121.300 0.001 0.000 2.287 327 W HA 0.457 5.137 4.660 0.034 0.000 0.313 327 W C 0.648 177.104 176.519 -0.105 0.000 1.267 327 W CA -0.528 56.786 57.345 -0.051 0.000 1.201 327 W CB 0.564 30.048 29.460 0.039 0.000 1.196 327 W HN 0.467 nan 8.180 nan 0.000 0.536 328 Q N 2.864 122.653 119.800 -0.018 0.000 2.331 328 Q HA 0.334 4.695 4.340 0.035 0.000 0.272 328 Q C -1.198 174.768 176.000 -0.056 0.000 1.062 328 Q CA -0.839 54.955 55.803 -0.015 0.000 0.806 328 Q CB 1.460 30.211 28.738 0.022 0.000 1.312 328 Q HN 0.537 nan 8.270 nan 0.000 0.431 329 W N 2.130 123.506 121.300 0.126 0.000 2.161 329 W HA 0.151 4.830 4.660 0.032 0.000 0.344 329 W C 1.688 178.280 176.519 0.122 0.000 1.262 329 W CA -0.390 57.021 57.345 0.111 0.000 1.270 329 W CB 0.722 30.218 29.460 0.060 0.000 1.126 329 W HN 0.563 nan 8.180 nan 0.000 0.598 330 V N -0.557 119.595 119.914 0.396 0.000 3.026 330 V HA -0.236 3.905 4.120 0.035 0.000 0.265 330 V C 1.176 177.374 176.094 0.172 0.000 1.121 330 V CA 2.046 64.490 62.300 0.241 0.000 1.142 330 V CB -0.877 31.018 31.823 0.120 0.000 0.730 330 V HN 0.700 nan 8.190 nan 0.000 0.503 331 D N -0.084 120.436 120.400 0.201 0.000 2.339 331 D HA 0.286 4.947 4.640 0.035 0.000 0.217 331 D C 1.644 178.024 176.300 0.134 0.000 1.050 331 D CA 0.732 54.810 54.000 0.130 0.000 0.856 331 D CB 0.398 41.255 40.800 0.095 0.000 0.922 331 D HN 0.739 nan 8.370 nan 0.000 0.518 332 G N 0.424 109.328 108.800 0.173 0.000 2.254 332 G HA2 -0.285 3.696 3.960 0.035 0.000 0.225 332 G HA3 -0.285 3.696 3.960 0.035 0.000 0.225 332 G C 0.447 175.454 174.900 0.179 0.000 1.003 332 G CA 0.235 45.423 45.100 0.147 0.000 0.622 332 G HN 0.827 nan 8.290 nan 0.000 0.507 333 S N 2.368 118.207 115.700 0.231 0.000 2.560 333 S HA 0.562 5.053 4.470 0.035 0.000 0.284 333 S C -1.676 173.148 174.600 0.373 0.000 1.327 333 S CA -0.295 58.067 58.200 0.269 0.000 1.055 333 S CB 1.862 65.209 63.200 0.244 0.000 0.868 333 S HN 0.551 nan 8.310 nan 0.000 0.506 334 P HA 0.241 nan 4.420 nan 0.000 0.279 334 P C -0.581 176.954 177.300 0.392 0.000 1.252 334 P CA -0.836 62.431 63.100 0.279 0.000 0.811 334 P CB 0.611 32.437 31.700 0.209 0.000 1.035 335 L N 2.927 124.328 121.223 0.298 0.000 2.433 335 L HA 0.135 4.496 4.340 0.035 0.000 0.275 335 L C -0.135 177.007 176.870 0.453 0.000 1.128 335 L CA 0.073 55.142 54.840 0.381 0.000 0.875 335 L CB -0.883 41.340 42.059 0.273 0.000 1.171 335 L HN 0.205 nan 8.230 nan 0.000 0.463 336 L N 7.924 129.508 121.223 0.602 0.000 2.426 336 L HA 0.209 4.570 4.340 0.035 0.000 0.271 336 L C -1.173 175.950 176.870 0.421 0.000 1.169 336 L CA -1.473 53.657 54.840 0.485 0.000 0.836 336 L CB 0.316 42.677 42.059 0.504 0.000 1.112 336 L HN 0.526 nan 8.230 nan 0.000 0.465 337 P HA -0.185 nan 4.420 nan 0.000 0.220 337 P C 1.581 178.926 177.300 0.076 0.000 1.144 337 P CA 0.956 64.152 63.100 0.160 0.000 0.800 337 P CB 0.263 32.026 31.700 0.106 0.000 0.772 338 S N -2.078 113.644 115.700 0.037 0.000 2.442 338 S HA -0.100 4.391 4.470 0.035 0.000 0.236 338 S C 1.268 175.656 174.600 -0.355 0.000 1.007 338 S CA 0.956 59.044 58.200 -0.186 0.000 0.965 338 S CB -0.864 62.167 63.200 -0.281 0.000 0.773 338 S HN 0.031 nan 8.310 nan 0.000 0.504 339 F N 1.176 121.153 119.950 0.045 0.000 2.749 339 F HA 0.390 4.938 4.527 0.035 0.000 0.300 339 F C 1.921 177.510 175.800 -0.352 0.000 1.103 339 F CA -0.115 57.868 58.000 -0.028 0.000 1.342 339 F CB 0.020 39.233 39.000 0.355 0.000 1.098 339 F HN 0.062 nan 8.300 nan 0.000 0.586 340 K N 0.825 121.215 120.400 -0.017 0.000 2.160 340 K HA -0.265 4.076 4.320 0.035 0.000 0.206 340 K C 2.050 178.578 176.600 -0.119 0.000 1.047 340 K CA 1.801 58.124 56.287 0.060 0.000 0.930 340 K CB -0.417 32.163 32.500 0.133 0.000 0.720 340 K HN 0.488 nan 8.250 nan 0.000 0.450 341 Q N -0.054 119.518 119.800 -0.380 0.000 2.297 341 Q HA -0.183 4.178 4.340 0.035 0.000 0.208 341 Q C 1.263 176.959 176.000 -0.507 0.000 0.981 341 Q CA 1.492 57.037 55.803 -0.430 0.000 0.876 341 Q CB -0.457 27.956 28.738 -0.543 0.000 0.921 341 Q HN 0.503 nan 8.270 nan 0.000 0.446 342 Y N -0.538 119.452 120.300 -0.516 0.000 2.516 342 Y HA -0.016 4.557 4.550 0.037 0.000 0.291 342 Y C 0.389 175.860 175.900 -0.716 0.000 1.131 342 Y CA -0.699 56.887 58.100 -0.857 0.000 1.281 342 Y CB 0.026 37.448 38.460 -1.729 0.000 1.013 342 Y HN 0.103 nan 8.280 nan 0.000 0.554 343 W N 2.571 123.691 121.300 -0.301 0.000 2.223 343 W HA 0.015 4.696 4.660 0.036 0.000 0.334 343 W C 0.348 176.834 176.519 -0.056 0.000 1.334 343 W CA -0.639 56.649 57.345 -0.094 0.000 1.246 343 W CB 0.168 29.571 29.460 -0.095 0.000 1.184 343 W HN -0.057 nan 8.180 nan 0.000 0.563 344 N N 2.586 121.449 118.700 0.272 0.000 2.381 344 N HA 0.001 4.762 4.740 0.035 0.000 0.241 344 N C 0.232 175.816 175.510 0.124 0.000 1.279 344 N CA -0.241 52.905 53.050 0.159 0.000 0.896 344 N CB 0.298 38.876 38.487 0.152 0.000 1.118 344 N HN 0.368 nan 8.380 nan 0.000 0.438 345 R N 0.126 120.670 120.500 0.072 0.000 2.585 345 R HA 0.138 4.499 4.340 0.035 0.000 0.275 345 R C 0.990 177.307 176.300 0.029 0.000 1.018 345 R CA 1.181 57.306 56.100 0.042 0.000 1.072 345 R CB -0.189 30.126 30.300 0.025 0.000 0.953 345 R HN 0.814 nan 8.270 nan 0.000 0.419 346 G N 2.480 111.283 108.800 0.004 0.000 2.217 346 G HA2 -0.201 3.779 3.960 0.035 0.000 0.246 346 G HA3 -0.201 3.779 3.960 0.035 0.000 0.246 346 G C -0.321 174.551 174.900 -0.046 0.000 0.990 346 G CA 0.109 45.199 45.100 -0.017 0.000 0.627 346 G HN 0.585 nan 8.290 nan 0.000 0.522 347 E N 1.312 121.488 120.200 -0.040 0.000 2.222 347 E HA 0.526 4.897 4.350 0.035 0.000 0.272 347 E C -2.525 173.829 176.600 -0.410 0.000 0.982 347 E CA -1.943 54.378 56.400 -0.132 0.000 0.842 347 E CB 1.922 31.662 29.700 0.066 0.000 1.144 347 E HN 0.262 nan 8.360 nan 0.000 0.397 348 P HA 0.159 nan 4.420 nan 0.000 0.287 348 P C -0.154 176.978 177.300 -0.280 0.000 1.281 348 P CA -0.357 62.345 63.100 -0.663 0.000 0.781 348 P CB 0.644 31.678 31.700 -1.110 0.000 0.903 349 N N 2.173 120.787 118.700 -0.143 0.000 2.299 349 N HA -0.077 4.684 4.740 0.035 0.000 0.187 349 N C 0.666 176.150 175.510 -0.044 0.000 1.099 349 N CA -0.178 52.824 53.050 -0.080 0.000 0.867 349 N CB -0.941 37.515 38.487 -0.053 0.000 0.974 349 N HN 0.290 nan 8.380 nan 0.000 0.477 350 N N -0.211 118.475 118.700 -0.022 0.000 2.696 350 N HA -0.198 4.563 4.740 0.035 0.000 0.249 350 N C -0.601 174.903 175.510 -0.010 0.000 1.090 350 N CA 0.786 53.835 53.050 -0.001 0.000 0.716 350 N CB -1.634 36.843 38.487 -0.016 0.000 1.020 350 N HN 0.411 nan 8.380 nan 0.000 0.548 351 V N -1.626 118.283 119.914 -0.008 0.000 2.540 351 V HA 0.501 4.642 4.120 0.035 0.000 0.297 351 V C 1.714 177.806 176.094 -0.003 0.000 1.024 351 V CA 0.335 62.630 62.300 -0.009 0.000 1.105 351 V CB 0.678 32.496 31.823 -0.009 0.000 0.938 351 V HN 0.847 nan 8.190 nan 0.000 0.482 352 G N 2.704 111.499 108.800 -0.007 0.000 2.203 352 G HA2 -0.286 3.694 3.960 0.035 0.000 0.263 352 G HA3 -0.286 3.694 3.960 0.035 0.000 0.263 352 G C 0.087 174.984 174.900 -0.006 0.000 1.012 352 G CA 0.453 45.550 45.100 -0.004 0.000 0.749 352 G HN 1.793 nan 8.290 nan 0.000 0.512 353 E N -1.041 119.151 120.200 -0.014 0.000 5.777 353 E HA -0.126 4.245 4.350 0.035 0.000 0.177 353 E C -0.333 176.260 176.600 -0.013 0.000 1.390 353 E CA 0.955 57.339 56.400 -0.026 0.000 1.310 353 E CB -0.914 28.765 29.700 -0.035 0.000 0.995 353 E HN 0.796 nan 8.360 nan 0.000 0.328 354 E N 2.389 122.589 120.200 0.001 0.000 2.141 354 E HA 0.197 4.568 4.350 0.035 0.000 0.259 354 E C -0.476 176.148 176.600 0.040 0.000 0.883 354 E CA -0.544 55.885 56.400 0.047 0.000 0.744 354 E CB 0.903 30.655 29.700 0.087 0.000 1.150 354 E HN 0.235 nan 8.360 nan 0.000 0.420 355 D N 1.508 121.865 120.400 -0.072 0.000 2.440 355 D HA 0.120 4.781 4.640 0.035 0.000 0.216 355 D C -0.412 175.671 176.300 -0.362 0.000 1.150 355 D CA 0.058 53.882 54.000 -0.293 0.000 0.832 355 D CB 0.340 40.906 40.800 -0.389 0.000 0.992 355 D HN 0.214 nan 8.370 nan 0.000 0.502 356 c N 1.301 119.827 118.600 -0.123 0.000 2.441 356 c HA 0.823 5.414 4.570 0.035 0.000 0.318 356 c C 0.410 174.655 174.090 0.258 0.000 1.222 356 c CA -1.041 55.081 56.329 -0.345 0.000 1.474 356 c CB 1.113 43.008 42.510 -1.025 0.000 2.125 356 c HN 0.320 nan 8.230 nan 0.000 0.479 357 A N 2.994 125.941 122.820 0.212 0.000 2.310 357 A HA 0.743 5.084 4.320 0.035 0.000 0.299 357 A C -0.229 177.446 177.584 0.152 0.000 1.147 357 A CA -0.291 51.799 52.037 0.088 0.000 0.818 357 A CB 0.442 19.206 19.000 -0.393 0.000 1.096 357 A HN 0.933 nan 8.150 nan 0.000 0.495 358 E N 0.869 121.074 120.200 0.008 0.000 2.369 358 E HA 0.641 5.011 4.350 0.035 0.000 0.270 358 E C -1.603 174.880 176.600 -0.195 0.000 0.909 358 E CA -0.762 55.609 56.400 -0.048 0.000 0.775 358 E CB 1.093 30.735 29.700 -0.096 0.000 1.270 358 E HN 0.377 nan 8.360 nan 0.000 0.445 359 F N 1.235 121.217 119.950 0.053 0.000 2.438 359 F HA 0.345 4.894 4.527 0.036 0.000 0.356 359 F C 0.519 176.435 175.800 0.193 0.000 1.099 359 F CA -0.070 58.002 58.000 0.119 0.000 1.185 359 F CB 1.638 40.679 39.000 0.068 0.000 1.115 359 F HN 0.350 nan 8.300 nan 0.000 0.526 360 S N 3.045 118.976 115.700 0.385 0.000 2.789 360 S HA 0.606 5.097 4.470 0.035 0.000 0.286 360 S C 0.216 175.011 174.600 0.325 0.000 1.153 360 S CA 0.126 58.568 58.200 0.404 0.000 1.084 360 S CB 0.329 63.662 63.200 0.222 0.000 1.036 360 S HN 1.221 nan 8.310 nan 0.000 0.484 361 G N 5.388 114.361 108.800 0.288 0.000 2.557 361 G HA2 -0.304 3.677 3.960 0.035 0.000 0.292 361 G HA3 -0.304 3.677 3.960 0.035 0.000 0.292 361 G C 0.512 175.492 174.900 0.133 0.000 1.162 361 G CA 0.441 45.645 45.100 0.173 0.000 0.964 361 G HN 0.658 nan 8.290 nan 0.000 0.541 362 N N 2.629 121.404 118.700 0.124 0.000 2.299 362 N HA 0.300 5.061 4.740 0.035 0.000 0.187 362 N C 0.959 176.554 175.510 0.141 0.000 1.099 362 N CA 1.355 54.465 53.050 0.102 0.000 0.867 362 N CB 1.076 39.603 38.487 0.067 0.000 0.974 362 N HN 0.920 nan 8.380 nan 0.000 0.477 363 G N -0.829 108.087 108.800 0.193 0.000 3.107 363 G HA2 0.458 4.439 3.960 0.035 0.000 0.233 363 G HA3 0.458 4.439 3.960 0.035 0.000 0.233 363 G C -1.585 173.555 174.900 0.401 0.000 1.168 363 G CA -0.430 44.792 45.100 0.202 0.000 0.801 363 G HN -0.022 nan 8.290 nan 0.000 0.605 364 W N -0.053 121.271 121.300 0.040 0.000 2.647 364 W HA 0.732 5.413 4.660 0.036 0.000 0.353 364 W C -0.252 176.354 176.519 0.146 0.000 1.080 364 W CA -1.303 55.995 57.345 -0.079 0.000 1.208 364 W CB 1.320 30.456 29.460 -0.539 0.000 1.396 364 W HN 0.544 nan 8.180 nan 0.000 0.573 365 N N 1.144 120.070 118.700 0.376 0.000 2.277 365 N HA 0.227 4.988 4.740 0.035 0.000 0.286 365 N C -1.711 173.996 175.510 0.329 0.000 1.140 365 N CA -0.502 52.746 53.050 0.331 0.000 0.799 365 N CB 1.571 40.138 38.487 0.133 0.000 1.596 365 N HN 0.325 nan 8.380 nan 0.000 0.473 366 D N 0.886 121.439 120.400 0.254 0.000 2.177 366 D HA 0.408 5.069 4.640 0.035 0.000 0.247 366 D C -0.872 175.538 176.300 0.184 0.000 1.063 366 D CA -0.005 54.148 54.000 0.255 0.000 0.867 366 D CB 1.609 42.530 40.800 0.202 0.000 1.168 366 D HN 0.429 nan 8.370 nan 0.000 0.445 367 D N 0.243 120.787 120.400 0.239 0.000 2.652 367 D HA 0.197 4.858 4.640 0.035 0.000 0.285 367 D C -0.699 175.743 176.300 0.237 0.000 1.173 367 D CA -0.613 53.494 54.000 0.179 0.000 0.981 367 D CB 1.587 42.444 40.800 0.095 0.000 1.440 367 D HN 0.051 nan 8.370 nan 0.000 0.485 368 K N 0.912 121.426 120.400 0.190 0.000 2.436 368 K HA 0.077 4.418 4.320 0.035 0.000 0.282 368 K C 1.050 177.830 176.600 0.301 0.000 1.044 368 K CA 0.007 56.400 56.287 0.177 0.000 1.028 368 K CB -0.133 32.446 32.500 0.132 0.000 0.919 368 K HN 0.445 nan 8.250 nan 0.000 0.474 369 c N 2.257 120.936 118.600 0.132 0.000 2.410 369 c HA -0.095 4.496 4.570 0.035 0.000 0.281 369 c C 1.838 176.048 174.090 0.200 0.000 1.318 369 c CA 0.468 56.801 56.329 0.006 0.000 1.776 369 c CB -0.560 41.871 42.510 -0.133 0.000 1.942 369 c HN 0.722 nan 8.230 nan 0.000 0.508 370 N N 0.563 119.397 118.700 0.223 0.000 2.461 370 N HA 0.168 4.929 4.740 0.035 0.000 0.188 370 N C 0.277 175.944 175.510 0.260 0.000 1.134 370 N CA 0.266 53.449 53.050 0.222 0.000 0.878 370 N CB -0.066 38.504 38.487 0.139 0.000 0.972 370 N HN 0.536 nan 8.380 nan 0.000 0.456 371 L N 1.000 122.428 121.223 0.342 0.000 2.439 371 L HA 0.223 4.584 4.340 0.035 0.000 0.269 371 L C 0.531 177.636 176.870 0.391 0.000 1.179 371 L CA -0.540 54.472 54.840 0.286 0.000 0.828 371 L CB 0.695 42.880 42.059 0.211 0.000 1.106 371 L HN -0.003 nan 8.230 nan 0.000 0.467 372 A N 4.716 127.675 122.820 0.231 0.000 2.331 372 A HA 0.623 4.964 4.320 0.035 0.000 0.283 372 A C -0.427 177.202 177.584 0.076 0.000 1.142 372 A CA -0.343 51.830 52.037 0.228 0.000 0.812 372 A CB 0.485 19.559 19.000 0.124 0.000 1.074 372 A HN 0.782 nan 8.150 nan 0.000 0.497 373 K N 0.785 121.222 120.400 0.063 0.000 2.522 373 K HA 0.520 4.861 4.320 0.035 0.000 0.275 373 K C -1.283 175.325 176.600 0.013 0.000 1.006 373 K CA -0.678 55.493 56.287 -0.193 0.000 0.890 373 K CB 1.305 33.344 32.500 -0.768 0.000 1.475 373 K HN 0.536 nan 8.250 nan 0.000 0.441 374 F N 0.704 120.706 119.950 0.087 0.000 2.435 374 F HA 0.337 4.873 4.527 0.014 0.000 0.316 374 F C 0.251 176.238 175.800 0.311 0.000 1.220 374 F CA 0.472 58.526 58.000 0.090 0.000 1.241 374 F CB 0.469 39.397 39.000 -0.120 0.000 1.234 374 F HN 0.543 nan 8.300 nan 0.000 0.569 375 W N 0.176 121.671 121.300 0.326 0.000 3.118 375 W HA 0.772 5.471 4.660 0.064 0.000 0.328 375 W C -2.468 174.177 176.519 0.210 0.000 1.239 375 W CA -1.280 56.258 57.345 0.321 0.000 1.176 375 W CB 0.528 30.191 29.460 0.339 0.000 1.433 375 W HN 0.247 nan 8.180 nan 0.000 0.562 376 I N 3.052 123.843 120.570 0.369 0.000 2.406 376 I HA 0.413 4.604 4.170 0.035 0.000 0.290 376 I C -0.488 175.869 176.117 0.399 0.000 0.999 376 I CA -0.648 60.783 61.300 0.218 0.000 1.124 376 I CB 1.367 39.472 38.000 0.176 0.000 1.289 376 I HN 0.507 nan 8.210 nan 0.000 0.441 377 c N 5.071 123.896 118.600 0.375 0.000 2.365 377 c HA 0.587 5.178 4.570 0.035 0.000 0.349 377 c C 0.100 174.418 174.090 0.380 0.000 1.191 377 c CA -0.638 55.943 56.329 0.421 0.000 2.114 377 c CB 1.350 44.166 42.510 0.510 0.000 2.367 377 c HN 0.708 nan 8.230 nan 0.000 0.530 378 K N 2.109 122.683 120.400 0.290 0.000 2.468 378 K HA 0.635 4.976 4.320 0.035 0.000 0.252 378 K C -1.408 175.221 176.600 0.049 0.000 0.932 378 K CA -0.383 55.936 56.287 0.053 0.000 0.794 378 K CB 1.277 33.732 32.500 -0.075 0.000 1.241 378 K HN 0.931 nan 8.250 nan 0.000 0.428 379 K N 0.616 120.984 120.400 -0.054 0.000 2.546 379 K HA 0.287 4.628 4.320 0.035 0.000 0.264 379 K C -0.930 175.590 176.600 -0.132 0.000 0.937 379 K CA -0.899 55.330 56.287 -0.096 0.000 0.833 379 K CB 1.490 33.894 32.500 -0.161 0.000 1.378 379 K HN 0.598 nan 8.250 nan 0.000 0.432 380 S N 0.796 116.434 115.700 -0.104 0.000 2.568 380 S HA 0.345 4.835 4.470 0.035 0.000 0.282 380 S C 0.542 175.103 174.600 -0.065 0.000 1.338 380 S CA -0.483 57.671 58.200 -0.076 0.000 1.045 380 S CB 0.653 63.819 63.200 -0.056 0.000 0.873 380 S HN 0.787 nan 8.310 nan 0.000 0.516 381 A N 2.178 124.998 122.820 0.001 0.000 2.462 381 A HA 0.602 4.943 4.320 0.035 0.000 0.243 381 A C 0.930 178.501 177.584 -0.023 0.000 1.076 381 A CA -0.205 51.861 52.037 0.047 0.000 0.773 381 A CB -0.652 18.498 19.000 0.249 0.000 1.010 381 A HN 1.671 nan 8.150 nan 0.000 0.493 382 A N 2.495 125.268 122.820 -0.078 0.000 2.547 382 A HA 0.432 4.773 4.320 0.035 0.000 0.233 382 A C 1.022 178.574 177.584 -0.054 0.000 1.067 382 A CA 0.531 52.515 52.037 -0.089 0.000 0.763 382 A CB -0.304 18.618 19.000 -0.129 0.000 1.007 382 A HN 1.007 nan 8.150 nan 0.000 0.506 383 S N 0.000 115.673 115.700 -0.045 0.000 2.498 383 S HA 0.000 4.491 4.470 0.035 0.000 0.327 383 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 383 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517