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 2it6_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 0.000 173.826 174.090 -0.440 0.000 1.270 253 c CA 0.000 56.188 56.329 -0.235 0.000 1.963 253 c CB 0.000 42.433 42.510 -0.128 0.000 2.134 254 H N 3.152 122.236 119.070 0.023 0.000 2.856 254 H HA 0.312 4.875 4.556 0.012 0.000 0.355 254 H C -2.098 173.233 175.328 0.005 0.000 1.079 254 H CA -0.928 55.131 56.048 0.018 0.000 1.240 254 H CB 2.156 31.960 29.762 0.070 0.000 1.701 254 H HN 0.429 nan 8.280 nan 0.000 0.527 255 P HA -0.107 nan 4.420 nan 0.000 0.216 255 P C -0.005 177.372 177.300 0.129 0.000 1.153 255 P CA 1.257 64.406 63.100 0.081 0.000 0.858 255 P CB 0.452 32.139 31.700 -0.023 0.000 0.789 256 c N -1.992 116.696 118.600 0.146 0.000 2.707 256 c HA 0.521 5.098 4.570 0.012 0.000 0.313 256 c C -2.351 171.781 174.090 0.070 0.000 1.209 256 c CA -1.697 54.699 56.329 0.111 0.000 1.635 256 c CB 1.411 44.085 42.510 0.273 0.000 2.206 256 c HN 0.079 nan 8.230 nan 0.000 0.485 257 P HA 0.081 nan 4.420 nan 0.000 0.272 257 P C -0.831 176.659 177.300 0.316 0.000 1.230 257 P CA -0.277 62.797 63.100 -0.043 0.000 0.788 257 P CB 0.333 31.692 31.700 -0.567 0.000 0.949 258 W N 1.773 123.124 121.300 0.085 0.000 2.293 258 W HA 0.017 4.684 4.660 0.012 0.000 0.342 258 W C 1.266 177.997 176.519 0.353 0.000 1.274 258 W CA 0.883 58.314 57.345 0.143 0.000 1.290 258 W CB -0.766 28.745 29.460 0.086 0.000 1.176 258 W HN 0.574 nan 8.180 nan 0.000 0.570 259 E N -0.668 119.795 120.200 0.438 0.000 3.916 259 E HA -0.252 4.105 4.350 0.012 0.000 0.331 259 E C -0.376 176.456 176.600 0.385 0.000 0.729 259 E CA 1.250 57.863 56.400 0.356 0.000 1.222 259 E CB -1.830 28.090 29.700 0.368 0.000 1.633 259 E HN 0.498 nan 8.360 nan 0.000 0.437 260 W N 0.700 122.139 121.300 0.233 0.000 2.390 260 W HA 0.517 5.184 4.660 0.011 0.000 0.362 260 W C 0.774 177.421 176.519 0.215 0.000 1.206 260 W CA -0.048 57.453 57.345 0.259 0.000 1.355 260 W CB 0.797 30.423 29.460 0.276 0.000 1.278 260 W HN -0.323 nan 8.180 nan 0.000 0.653 261 T N 2.273 117.129 114.554 0.503 0.000 2.807 261 T HA 0.391 4.748 4.350 0.012 0.000 0.279 261 T C -1.434 173.607 174.700 0.568 0.000 0.993 261 T CA -0.486 61.884 62.100 0.451 0.000 0.970 261 T CB 0.676 69.768 68.868 0.373 0.000 0.950 261 T HN 0.160 nan 8.240 nan 0.000 0.441 262 F N 3.976 124.127 119.950 0.334 0.000 2.404 262 F HA 0.747 5.282 4.527 0.013 0.000 0.339 262 F C -1.204 174.742 175.800 0.243 0.000 1.105 262 F CA -1.094 57.070 58.000 0.274 0.000 1.087 262 F CB 0.700 39.794 39.000 0.157 0.000 1.143 262 F HN 0.525 nan 8.300 nan 0.000 0.491 263 F N 5.438 124.936 119.950 -0.754 0.000 2.670 263 F HA 0.236 4.770 4.527 0.011 0.000 0.332 263 F C -0.671 174.667 175.800 -0.771 0.000 1.179 263 F CA -0.809 56.718 58.000 -0.788 0.000 1.076 263 F CB 1.209 39.486 39.000 -1.204 0.000 1.322 263 F HN 0.664 nan 8.300 nan 0.000 0.515 264 Q N 4.680 123.682 119.800 -1.331 0.000 2.437 264 Q HA -0.200 4.147 4.340 0.012 0.000 0.354 264 Q C 1.132 176.780 176.000 -0.587 0.000 1.402 264 Q CA 1.305 56.581 55.803 -0.879 0.000 1.020 264 Q CB -1.391 26.791 28.738 -0.927 0.000 1.220 264 Q HN 1.576 nan 8.270 nan 0.000 0.368 265 G N -0.432 107.966 108.800 -0.671 0.000 2.168 265 G HA2 -0.303 3.664 3.960 0.012 0.000 0.263 265 G HA3 -0.303 3.664 3.960 0.012 0.000 0.263 265 G C -0.026 174.707 174.900 -0.278 0.000 0.977 265 G CA 0.391 45.322 45.100 -0.282 0.000 0.659 265 G HN 0.489 nan 8.290 nan 0.000 0.533 266 N N -0.961 117.468 118.700 -0.451 0.000 2.312 266 N HA 0.607 5.354 4.740 0.012 0.000 0.296 266 N C -0.709 174.661 175.510 -0.232 0.000 1.193 266 N CA -0.022 52.856 53.050 -0.286 0.000 0.773 266 N CB 1.890 40.194 38.487 -0.304 0.000 1.435 266 N HN 0.137 nan 8.380 nan 0.000 0.484 267 c N 1.586 120.102 118.600 -0.139 0.000 2.382 267 c HA 0.577 5.154 4.570 0.012 0.000 0.327 267 c C -0.757 173.444 174.090 0.186 0.000 1.250 267 c CA -0.713 55.731 56.329 0.193 0.000 1.707 267 c CB -0.881 41.782 42.510 0.255 0.000 2.272 267 c HN 0.564 nan 8.230 nan 0.000 0.506 268 Y N 1.137 121.739 120.300 0.504 0.000 2.409 268 Y HA 0.563 5.120 4.550 0.011 0.000 0.343 268 Y C -0.305 175.626 175.900 0.051 0.000 0.973 268 Y CA -0.936 57.349 58.100 0.309 0.000 1.064 268 Y CB 1.115 39.690 38.460 0.193 0.000 1.207 268 Y HN 0.650 nan 8.280 nan 0.000 0.452 269 F N 4.372 124.050 119.950 -0.454 0.000 2.375 269 F HA 0.603 5.137 4.527 0.012 0.000 0.361 269 F C -1.210 174.296 175.800 -0.490 0.000 1.117 269 F CA -1.408 56.012 58.000 -0.968 0.000 1.037 269 F CB 0.668 38.611 39.000 -1.760 0.000 1.192 269 F HN 0.398 nan 8.300 nan 0.000 0.452 270 M N 5.828 124.837 119.600 -0.985 0.000 2.069 270 M HA 0.250 4.737 4.480 0.012 0.000 0.349 270 M C 0.260 175.771 176.300 -1.316 0.000 1.194 270 M CA -0.167 54.623 55.300 -0.849 0.000 1.081 270 M CB 0.910 33.181 32.600 -0.548 0.000 1.500 270 M HN 0.615 nan 8.290 nan 0.000 0.438 271 S N 2.231 117.113 115.700 -1.364 0.000 2.576 271 S HA 0.208 4.685 4.470 0.012 0.000 0.272 271 S C 0.581 174.857 174.600 -0.541 0.000 1.352 271 S CA -0.400 57.045 58.200 -1.258 0.000 1.021 271 S CB 0.532 62.621 63.200 -1.853 0.000 0.887 271 S HN 0.713 nan 8.310 nan 0.000 0.542 272 N N 0.384 118.920 118.700 -0.274 0.000 2.177 272 N HA 0.184 4.931 4.740 0.012 0.000 0.218 272 N C -0.410 175.224 175.510 0.206 0.000 1.182 272 N CA 0.185 53.239 53.050 0.007 0.000 0.882 272 N CB 0.752 39.210 38.487 -0.048 0.000 1.052 272 N HN 0.794 nan 8.380 nan 0.000 0.519 273 S N -0.592 115.146 115.700 0.064 0.000 2.704 273 S HA 0.590 5.067 4.470 0.012 0.000 0.296 273 S C -0.644 173.903 174.600 -0.089 0.000 1.138 273 S CA -0.739 57.484 58.200 0.038 0.000 0.875 273 S CB 2.424 65.731 63.200 0.179 0.000 1.151 273 S HN -0.034 nan 8.310 nan 0.000 0.500 274 Q N -0.142 119.635 119.800 -0.037 0.000 2.348 274 Q HA 0.727 5.074 4.340 0.012 0.000 0.271 274 Q C -0.904 175.269 176.000 0.288 0.000 1.067 274 Q CA -0.877 54.936 55.803 0.017 0.000 0.839 274 Q CB 2.209 30.742 28.738 -0.341 0.000 1.354 274 Q HN 0.618 nan 8.270 nan 0.000 0.447 275 R N 0.546 121.251 120.500 0.342 0.000 2.710 275 R HA 0.261 4.608 4.340 0.012 0.000 0.270 275 R C -1.045 175.467 176.300 0.354 0.000 1.021 275 R CA -0.941 55.270 56.100 0.184 0.000 0.889 275 R CB 1.321 31.518 30.300 -0.173 0.000 1.243 275 R HN 0.793 nan 8.270 nan 0.000 0.464 276 N N -0.553 118.301 118.700 0.257 0.000 2.347 276 N HA -0.036 4.712 4.740 0.012 0.000 0.253 276 N C 0.576 176.151 175.510 0.108 0.000 1.274 276 N CA -0.449 52.825 53.050 0.374 0.000 0.941 276 N CB 0.340 38.974 38.487 0.244 0.000 1.200 276 N HN 0.632 nan 8.380 nan 0.000 0.514 277 W N -0.003 120.990 121.300 -0.511 0.000 2.317 277 W HA -0.193 4.473 4.660 0.011 0.000 0.318 277 W C 1.946 178.126 176.519 -0.565 0.000 1.227 277 W CA 2.068 58.794 57.345 -1.032 0.000 1.269 277 W CB -0.655 28.023 29.460 -1.304 0.000 1.155 277 W HN 0.734 nan 8.180 nan 0.000 0.484 278 H N -0.830 118.147 119.070 -0.155 0.000 2.353 278 H HA -0.156 4.407 4.556 0.012 0.000 0.300 278 H C 1.767 176.912 175.328 -0.306 0.000 1.090 278 H CA 2.128 58.040 56.048 -0.227 0.000 1.327 278 H CB -0.542 29.186 29.762 -0.056 0.000 1.383 278 H HN 0.008 nan 8.280 nan 0.000 0.508 279 D N -0.484 119.838 120.400 -0.130 0.000 2.264 279 D HA -0.071 4.576 4.640 0.012 0.000 0.208 279 D C 2.018 178.059 176.300 -0.433 0.000 0.966 279 D CA 0.795 54.667 54.000 -0.213 0.000 0.864 279 D CB -0.125 40.589 40.800 -0.143 0.000 0.933 279 D HN 0.247 nan 8.370 nan 0.000 0.499 280 S N 0.098 115.468 115.700 -0.551 0.000 2.387 280 S HA -0.006 4.471 4.470 0.012 0.000 0.226 280 S C 2.126 176.343 174.600 -0.639 0.000 1.026 280 S CA 0.216 57.920 58.200 -0.828 0.000 0.972 280 S CB 0.100 62.968 63.200 -0.553 0.000 0.814 280 S HN 0.271 nan 8.310 nan 0.000 0.477 281 I N 1.519 121.727 120.570 -0.604 0.000 2.163 281 I HA -0.215 3.962 4.170 0.012 0.000 0.243 281 I C 2.472 178.410 176.117 -0.297 0.000 1.085 281 I CA 1.253 62.267 61.300 -0.478 0.000 1.347 281 I CB -0.841 36.825 38.000 -0.557 0.000 1.044 281 I HN 0.281 nan 8.210 nan 0.000 0.408 282 T N 0.801 115.190 114.554 -0.274 0.000 2.746 282 T HA -0.152 4.205 4.350 0.012 0.000 0.267 282 T C 2.052 176.651 174.700 -0.168 0.000 1.039 282 T CA 1.390 63.382 62.100 -0.180 0.000 1.142 282 T CB -0.354 68.425 68.868 -0.149 0.000 0.866 282 T HN 0.484 nan 8.240 nan 0.000 0.444 283 A N 0.611 123.272 122.820 -0.265 0.000 1.908 283 A HA -0.150 4.177 4.320 0.012 0.000 0.218 283 A C 2.689 180.251 177.584 -0.037 0.000 1.181 283 A CA 1.641 53.562 52.037 -0.193 0.000 0.627 283 A CB -1.305 17.422 19.000 -0.456 0.000 0.818 283 A HN 0.646 nan 8.150 nan 0.000 0.445 284 c N -0.874 117.699 118.600 -0.045 0.000 2.466 284 c HA -0.011 4.566 4.570 0.012 0.000 0.278 284 c C 2.664 176.788 174.090 0.058 0.000 1.288 284 c CA 1.073 57.455 56.329 0.089 0.000 1.722 284 c CB -0.985 41.584 42.510 0.099 0.000 2.017 284 c HN 0.612 nan 8.230 nan 0.000 0.488 285 K N 0.979 121.373 120.400 -0.010 0.000 2.097 285 K HA -0.164 4.163 4.320 0.012 0.000 0.206 285 K C 1.776 178.378 176.600 0.003 0.000 1.049 285 K CA 1.356 57.638 56.287 -0.008 0.000 0.933 285 K CB -0.257 32.220 32.500 -0.038 0.000 0.717 285 K HN 0.614 nan 8.250 nan 0.000 0.442 286 E N 0.531 120.728 120.200 -0.004 0.000 2.333 286 E HA -0.126 4.231 4.350 0.012 0.000 0.198 286 E C 1.139 177.751 176.600 0.021 0.000 1.007 286 E CA 1.180 57.581 56.400 0.002 0.000 0.845 286 E CB 0.084 29.781 29.700 -0.006 0.000 0.766 286 E HN 0.222 nan 8.360 nan 0.000 0.507 287 V N -3.242 116.704 119.914 0.055 0.000 3.043 287 V HA 0.497 4.625 4.120 0.012 0.000 0.357 287 V C 0.858 176.993 176.094 0.068 0.000 1.372 287 V CA 0.007 62.355 62.300 0.080 0.000 1.214 287 V CB -0.097 31.831 31.823 0.176 0.000 1.224 287 V HN 0.171 nan 8.190 nan 0.000 0.507 288 G N -0.112 108.710 108.800 0.036 0.000 2.249 288 G HA2 0.040 4.007 3.960 0.012 0.000 0.273 288 G HA3 0.040 4.007 3.960 0.012 0.000 0.273 288 G C 0.269 175.194 174.900 0.042 0.000 1.036 288 G CA 0.674 45.782 45.100 0.014 0.000 0.824 288 G HN 1.701 nan 8.290 nan 0.000 0.504 289 A N -1.386 121.494 122.820 0.101 0.000 2.539 289 A HA 0.980 5.308 4.320 0.012 0.000 0.272 289 A C -0.193 177.450 177.584 0.098 0.000 1.286 289 A CA 0.274 52.396 52.037 0.143 0.000 0.792 289 A CB 1.407 20.608 19.000 0.335 0.000 1.355 289 A HN 0.968 nan 8.150 nan 0.000 0.472 290 Q N -0.378 119.488 119.800 0.109 0.000 2.345 290 Q HA 0.517 4.864 4.340 0.012 0.000 0.275 290 Q C -1.822 174.239 176.000 0.102 0.000 1.063 290 Q CA -0.860 54.982 55.803 0.065 0.000 0.819 290 Q CB 1.921 30.684 28.738 0.041 0.000 1.356 290 Q HN 0.766 nan 8.270 nan 0.000 0.418 291 L N 4.208 125.461 121.223 0.049 0.000 2.615 291 L HA 0.082 4.429 4.340 0.012 0.000 0.271 291 L C -0.304 176.667 176.870 0.167 0.000 1.183 291 L CA 0.723 55.620 54.840 0.096 0.000 0.933 291 L CB 0.522 42.517 42.059 -0.105 0.000 1.199 291 L HN 0.590 nan 8.230 nan 0.000 0.487 292 V N 7.137 127.202 119.914 0.251 0.000 2.890 292 V HA -0.123 4.004 4.120 0.012 0.000 0.294 292 V C 0.051 176.274 176.094 0.214 0.000 1.165 292 V CA 0.617 63.075 62.300 0.262 0.000 1.302 292 V CB 0.099 32.157 31.823 0.390 0.000 0.820 292 V HN 0.522 nan 8.190 nan 0.000 0.468 293 V N 9.188 129.121 119.914 0.033 0.000 2.334 293 V HA 0.412 4.539 4.120 0.012 0.000 0.281 293 V C 0.282 176.011 176.094 -0.608 0.000 1.016 293 V CA -0.487 61.617 62.300 -0.326 0.000 0.832 293 V CB 1.542 33.223 31.823 -0.237 0.000 0.999 293 V HN 0.703 nan 8.190 nan 0.000 0.439 294 I N 5.192 125.087 120.570 -1.124 0.000 2.416 294 I HA 0.293 4.470 4.170 0.012 0.000 0.288 294 I C 0.950 176.618 176.117 -0.747 0.000 1.051 294 I CA 0.055 60.978 61.300 -0.629 0.000 1.375 294 I CB 0.848 38.676 38.000 -0.287 0.000 1.407 294 I HN 0.611 nan 8.210 nan 0.000 0.516 295 K N 3.906 124.154 120.400 -0.252 0.000 2.402 295 K HA 0.186 4.513 4.320 0.012 0.000 0.204 295 K C -0.260 176.505 176.600 0.273 0.000 1.056 295 K CA -0.013 56.226 56.287 -0.080 0.000 1.069 295 K CB 0.606 33.065 32.500 -0.068 0.000 0.888 295 K HN 0.768 nan 8.250 nan 0.000 0.546 296 S N -1.825 114.113 115.700 0.397 0.000 2.552 296 S HA 0.486 4.963 4.470 0.012 0.000 0.272 296 S C 0.462 175.323 174.600 0.436 0.000 1.150 296 S CA -0.578 57.875 58.200 0.423 0.000 0.849 296 S CB 1.625 64.963 63.200 0.231 0.000 1.113 296 S HN -0.026 nan 8.310 nan 0.000 0.458 297 A N 1.189 124.170 122.820 0.269 0.000 1.933 297 A HA -0.011 4.316 4.320 0.012 0.000 0.218 297 A C 1.828 179.520 177.584 0.179 0.000 1.175 297 A CA 1.674 53.842 52.037 0.219 0.000 0.628 297 A CB -1.009 18.078 19.000 0.145 0.000 0.814 297 A HN 0.917 nan 8.150 nan 0.000 0.444 298 E N -0.624 119.694 120.200 0.196 0.000 2.051 298 E HA -0.236 4.121 4.350 0.012 0.000 0.192 298 E C 2.070 178.829 176.600 0.266 0.000 0.991 298 E CA 1.331 57.871 56.400 0.234 0.000 0.799 298 E CB -0.160 29.697 29.700 0.262 0.000 0.748 298 E HN 0.825 nan 8.360 nan 0.000 0.449 299 E N 0.791 121.175 120.200 0.308 0.000 2.051 299 E HA -0.284 4.073 4.350 0.012 0.000 0.192 299 E C 2.215 178.886 176.600 0.118 0.000 0.991 299 E CA 1.383 57.938 56.400 0.259 0.000 0.799 299 E CB 0.056 29.921 29.700 0.276 0.000 0.748 299 E HN 0.027 nan 8.360 nan 0.000 0.449 300 Q N 1.191 121.084 119.800 0.154 0.000 2.077 300 Q HA -0.212 4.135 4.340 0.012 0.000 0.206 300 Q C 1.675 177.662 176.000 -0.022 0.000 0.989 300 Q CA 2.281 58.139 55.803 0.091 0.000 0.853 300 Q CB -0.426 28.249 28.738 -0.105 0.000 0.907 300 Q HN 0.276 nan 8.270 nan 0.000 0.418 301 N N -0.533 118.144 118.700 -0.040 0.000 2.166 301 N HA -0.138 4.609 4.740 0.012 0.000 0.186 301 N C 1.585 177.020 175.510 -0.124 0.000 1.019 301 N CA 1.374 54.391 53.050 -0.056 0.000 0.856 301 N CB -0.472 38.019 38.487 0.007 0.000 0.993 301 N HN 0.380 nan 8.380 nan 0.000 0.426 302 F N 1.888 121.620 119.950 -0.363 0.000 2.113 302 F HA -0.030 4.504 4.527 0.012 0.000 0.297 302 F C 2.162 177.647 175.800 -0.525 0.000 1.103 302 F CA 0.984 58.623 58.000 -0.602 0.000 1.248 302 F CB -0.261 37.946 39.000 -1.321 0.000 0.999 302 F HN -0.109 nan 8.300 nan 0.000 0.475 303 L N -0.057 120.922 121.223 -0.406 0.000 2.017 303 L HA -0.219 4.128 4.340 0.012 0.000 0.208 303 L C 2.549 179.026 176.870 -0.654 0.000 1.073 303 L CA 1.572 56.066 54.840 -0.577 0.000 0.745 303 L CB -0.907 40.930 42.059 -0.369 0.000 0.894 303 L HN 0.213 nan 8.230 nan 0.000 0.432 304 Q N 0.296 119.891 119.800 -0.341 0.000 2.096 304 Q HA -0.241 4.106 4.340 0.012 0.000 0.204 304 Q C 2.035 177.879 176.000 -0.260 0.000 0.982 304 Q CA 1.731 57.423 55.803 -0.184 0.000 0.850 304 Q CB -0.369 28.390 28.738 0.036 0.000 0.901 304 Q HN 0.346 nan 8.270 nan 0.000 0.422 305 L N 0.058 121.091 121.223 -0.316 0.000 2.017 305 L HA -0.195 4.152 4.340 0.012 0.000 0.208 305 L C 1.913 178.551 176.870 -0.386 0.000 1.073 305 L CA 1.866 56.520 54.840 -0.309 0.000 0.745 305 L CB -0.708 41.160 42.059 -0.319 0.000 0.894 305 L HN 0.231 nan 8.230 nan 0.000 0.432 306 Q N -0.201 119.259 119.800 -0.567 0.000 2.084 306 Q HA -0.135 4.212 4.340 0.012 0.000 0.202 306 Q C 2.435 178.171 176.000 -0.440 0.000 0.978 306 Q CA 1.838 57.314 55.803 -0.546 0.000 0.844 306 Q CB -1.021 27.293 28.738 -0.706 0.000 0.898 306 Q HN 0.789 nan 8.270 nan 0.000 0.426 307 S N 0.824 116.240 115.700 -0.473 0.000 2.387 307 S HA -0.113 4.364 4.470 0.012 0.000 0.226 307 S C 2.210 176.669 174.600 -0.235 0.000 1.026 307 S CA 1.291 59.261 58.200 -0.383 0.000 0.972 307 S CB -0.429 62.479 63.200 -0.487 0.000 0.814 307 S HN 0.434 nan 8.310 nan 0.000 0.477 308 S N 2.479 118.065 115.700 -0.189 0.000 2.368 308 S HA -0.042 4.435 4.470 0.012 0.000 0.224 308 S C 1.932 176.444 174.600 -0.148 0.000 1.029 308 S CA 0.965 59.096 58.200 -0.115 0.000 0.988 308 S CB -0.587 62.567 63.200 -0.078 0.000 0.838 308 S HN 0.504 nan 8.310 nan 0.000 0.462 309 R N 2.603 122.990 120.500 -0.188 0.000 2.115 309 R HA -0.005 4.342 4.340 0.012 0.000 0.230 309 R C 2.311 178.487 176.300 -0.207 0.000 1.111 309 R CA 1.853 57.843 56.100 -0.183 0.000 0.976 309 R CB -1.172 29.009 30.300 -0.198 0.000 0.870 309 R HN 0.623 nan 8.270 nan 0.000 0.445 310 S N -0.167 115.380 115.700 -0.255 0.000 2.481 310 S HA -0.047 4.430 4.470 0.012 0.000 0.231 310 S C 0.642 175.062 174.600 -0.300 0.000 0.996 310 S CA 0.504 58.521 58.200 -0.303 0.000 0.942 310 S CB -0.347 62.623 63.200 -0.382 0.000 0.768 310 S HN 0.513 nan 8.310 nan 0.000 0.520 311 N N 1.488 120.042 118.700 -0.245 0.000 2.727 311 N HA -0.133 4.614 4.740 0.012 0.000 0.249 311 N C -0.859 174.446 175.510 -0.342 0.000 1.048 311 N CA 0.734 53.640 53.050 -0.240 0.000 0.714 311 N CB -0.827 37.536 38.487 -0.206 0.000 0.959 311 N HN 0.676 nan 8.380 nan 0.000 0.544 312 R N -0.332 119.961 120.500 -0.346 0.000 2.628 312 R HA 0.372 4.719 4.340 0.012 0.000 0.288 312 R C -0.270 175.958 176.300 -0.120 0.000 0.980 312 R CA -0.589 55.290 56.100 -0.370 0.000 0.891 312 R CB 1.072 30.982 30.300 -0.651 0.000 1.188 312 R HN 0.005 nan 8.270 nan 0.000 0.450 313 F N 1.511 121.507 119.950 0.077 0.000 2.504 313 F HA 0.165 4.699 4.527 0.012 0.000 0.369 313 F C 0.575 176.410 175.800 0.060 0.000 1.082 313 F CA 0.195 58.212 58.000 0.029 0.000 1.216 313 F CB 1.137 40.109 39.000 -0.047 0.000 1.108 313 F HN 0.250 nan 8.300 nan 0.000 0.554 314 T N 2.796 117.511 114.554 0.268 0.000 2.879 314 T HA 0.187 4.544 4.350 0.012 0.000 0.290 314 T C -0.795 174.128 174.700 0.371 0.000 0.993 314 T CA -0.789 61.485 62.100 0.291 0.000 0.975 314 T CB 0.727 69.767 68.868 0.286 0.000 0.981 314 T HN 0.421 nan 8.240 nan 0.000 0.439 315 W N 4.223 125.771 121.300 0.412 0.000 2.158 315 W HA 0.492 5.159 4.660 0.012 0.000 0.339 315 W C 0.696 177.413 176.519 0.330 0.000 1.294 315 W CA -1.005 56.560 57.345 0.367 0.000 1.231 315 W CB 0.556 30.272 29.460 0.426 0.000 1.143 315 W HN 0.541 nan 8.180 nan 0.000 0.571 316 M N 1.122 121.027 119.600 0.508 0.000 2.727 316 M HA 0.712 5.199 4.480 0.012 0.000 0.300 316 M C 0.380 176.916 176.300 0.394 0.000 1.246 316 M CA -0.919 54.562 55.300 0.301 0.000 0.835 316 M CB 1.622 34.113 32.600 -0.182 0.000 1.755 316 M HN 0.462 nan 8.290 nan 0.000 0.473 317 G N 1.877 110.901 108.800 0.375 0.000 3.316 317 G HA2 0.454 4.421 3.960 0.012 0.000 0.255 317 G HA3 0.454 4.421 3.960 0.012 0.000 0.255 317 G C -1.204 173.984 174.900 0.480 0.000 0.880 317 G CA -0.063 45.280 45.100 0.405 0.000 1.956 317 G HN 0.516 nan 8.290 nan 0.000 0.634 318 L N 1.332 122.746 121.223 0.319 0.000 2.431 318 L HA 0.804 5.151 4.340 0.012 0.000 0.266 318 L C -0.346 176.542 176.870 0.030 0.000 0.978 318 L CA -0.483 54.311 54.840 -0.077 0.000 0.822 318 L CB 2.370 43.998 42.059 -0.717 0.000 1.310 318 L HN 0.267 nan 8.230 nan 0.000 0.409 319 S N 1.341 117.023 115.700 -0.031 0.000 2.588 319 S HA 0.613 5.091 4.470 0.012 0.000 0.269 319 S C -1.195 173.023 174.600 -0.636 0.000 1.157 319 S CA -0.175 57.788 58.200 -0.395 0.000 0.824 319 S CB 1.707 64.355 63.200 -0.920 0.000 1.126 319 S HN 0.709 nan 8.310 nan 0.000 0.464 320 D N 0.656 120.362 120.400 -1.156 0.000 2.720 320 D HA 0.221 4.868 4.640 0.012 0.000 0.285 320 D C 1.078 176.998 176.300 -0.634 0.000 1.359 320 D CA -0.443 52.921 54.000 -1.059 0.000 0.818 320 D CB -0.427 39.310 40.800 -1.773 0.000 1.108 320 D HN 0.447 nan 8.370 nan 0.000 0.474 321 L N 0.123 121.046 121.223 -0.500 0.000 2.012 321 L HA -0.192 4.155 4.340 0.012 0.000 0.210 321 L C 2.145 178.888 176.870 -0.212 0.000 1.073 321 L CA 1.201 55.850 54.840 -0.318 0.000 0.748 321 L CB -0.401 41.509 42.059 -0.249 0.000 0.891 321 L HN 0.097 nan 8.230 nan 0.000 0.431 322 N N -0.461 118.130 118.700 -0.181 0.000 2.084 322 N HA -0.144 4.603 4.740 0.012 0.000 0.190 322 N C 0.840 176.273 175.510 -0.128 0.000 1.030 322 N CA 1.061 54.040 53.050 -0.118 0.000 0.849 322 N CB -0.045 38.394 38.487 -0.080 0.000 1.012 322 N HN 0.203 nan 8.380 nan 0.000 0.423 323 Q N 0.954 120.652 119.800 -0.170 0.000 2.414 323 Q HA 0.184 4.531 4.340 0.012 0.000 0.256 323 Q C -1.671 174.197 176.000 -0.219 0.000 0.974 323 Q CA -0.479 55.233 55.803 -0.153 0.000 0.723 323 Q CB 1.243 29.919 28.738 -0.104 0.000 1.281 323 Q HN -0.018 nan 8.270 nan 0.000 0.470 324 E N 2.221 122.297 120.200 -0.207 0.000 2.765 324 E HA 0.205 4.562 4.350 0.012 0.000 0.256 324 E C 1.002 177.482 176.600 -0.201 0.000 0.935 324 E CA 2.166 58.425 56.400 -0.235 0.000 0.954 324 E CB -0.060 29.547 29.700 -0.155 0.000 0.908 324 E HN 0.792 nan 8.360 nan 0.000 0.500 325 G N 3.410 112.054 108.800 -0.261 0.000 2.268 325 G HA2 -0.256 3.711 3.960 0.012 0.000 0.240 325 G HA3 -0.256 3.711 3.960 0.012 0.000 0.240 325 G C 0.394 175.258 174.900 -0.061 0.000 1.010 325 G CA 0.273 45.316 45.100 -0.096 0.000 0.618 325 G HN 0.664 nan 8.290 nan 0.000 0.516 326 T N 1.541 115.982 114.554 -0.189 0.000 2.910 326 T HA 0.463 4.820 4.350 0.012 0.000 0.323 326 T C -0.376 174.212 174.700 -0.188 0.000 1.091 326 T CA -0.300 61.753 62.100 -0.078 0.000 0.960 326 T CB 0.224 69.056 68.868 -0.059 0.000 1.024 326 T HN 0.305 nan 8.240 nan 0.000 0.509 327 W N 2.930 124.236 121.300 0.009 0.000 2.311 327 W HA 0.438 5.104 4.660 0.010 0.000 0.310 327 W C 0.653 177.107 176.519 -0.109 0.000 1.274 327 W CA -0.554 56.766 57.345 -0.042 0.000 1.215 327 W CB 0.533 30.026 29.460 0.055 0.000 1.227 327 W HN 0.476 nan 8.180 nan 0.000 0.523 328 Q N 3.153 122.951 119.800 -0.002 0.000 2.347 328 Q HA 0.349 4.696 4.340 0.012 0.000 0.271 328 Q C -1.108 174.871 176.000 -0.035 0.000 1.064 328 Q CA -0.852 54.945 55.803 -0.010 0.000 0.800 328 Q CB 1.465 30.223 28.738 0.032 0.000 1.304 328 Q HN 0.536 nan 8.270 nan 0.000 0.438 329 W N 2.144 123.513 121.300 0.116 0.000 2.126 329 W HA 0.136 4.802 4.660 0.010 0.000 0.346 329 W C 1.714 178.296 176.519 0.105 0.000 1.279 329 W CA -0.416 56.986 57.345 0.096 0.000 1.259 329 W CB 0.717 30.202 29.460 0.041 0.000 1.133 329 W HN 0.569 nan 8.180 nan 0.000 0.592 330 V N -0.680 119.464 119.914 0.383 0.000 2.720 330 V HA -0.236 3.891 4.120 0.012 0.000 0.256 330 V C 1.207 177.399 176.094 0.163 0.000 1.082 330 V CA 1.953 64.388 62.300 0.226 0.000 1.101 330 V CB -0.882 31.013 31.823 0.120 0.000 0.693 330 V HN 0.679 nan 8.190 nan 0.000 0.479 331 D N 0.512 121.023 120.400 0.186 0.000 2.413 331 D HA 0.222 4.869 4.640 0.012 0.000 0.237 331 D C 1.612 177.988 176.300 0.126 0.000 1.171 331 D CA 0.399 54.469 54.000 0.116 0.000 0.839 331 D CB -0.168 40.675 40.800 0.072 0.000 0.950 331 D HN 0.721 nan 8.370 nan 0.000 0.499 332 G N -0.152 108.737 108.800 0.149 0.000 2.228 332 G HA2 -0.340 3.628 3.960 0.012 0.000 0.270 332 G HA3 -0.340 3.628 3.960 0.012 0.000 0.270 332 G C 0.467 175.462 174.900 0.159 0.000 0.976 332 G CA 0.620 45.798 45.100 0.130 0.000 0.636 332 G HN 0.685 nan 8.290 nan 0.000 0.542 333 S N 2.133 117.962 115.700 0.214 0.000 2.576 333 S HA 0.553 5.030 4.470 0.012 0.000 0.276 333 S C -1.715 173.098 174.600 0.356 0.000 1.339 333 S CA -0.423 57.929 58.200 0.254 0.000 1.039 333 S CB 1.273 64.605 63.200 0.220 0.000 0.902 333 S HN 0.359 nan 8.310 nan 0.000 0.516 334 P HA 0.240 nan 4.420 nan 0.000 0.286 334 P C -0.900 176.624 177.300 0.374 0.000 1.261 334 P CA -0.838 62.426 63.100 0.272 0.000 0.821 334 P CB 0.730 32.550 31.700 0.200 0.000 1.013 335 L N 3.570 124.954 121.223 0.267 0.000 2.418 335 L HA 0.145 4.493 4.340 0.012 0.000 0.274 335 L C -0.226 176.885 176.870 0.402 0.000 1.135 335 L CA 0.096 55.134 54.840 0.330 0.000 0.870 335 L CB -0.808 41.370 42.059 0.199 0.000 1.154 335 L HN 0.228 nan 8.230 nan 0.000 0.462 336 L N 7.650 129.205 121.223 0.553 0.000 2.436 336 L HA 0.252 4.599 4.340 0.012 0.000 0.265 336 L C -1.180 175.920 176.870 0.383 0.000 1.168 336 L CA -1.564 53.560 54.840 0.474 0.000 0.815 336 L CB 0.300 42.694 42.059 0.558 0.000 1.109 336 L HN 0.516 nan 8.230 nan 0.000 0.462 337 P HA -0.181 nan 4.420 nan 0.000 0.217 337 P C 1.441 178.770 177.300 0.048 0.000 1.148 337 P CA 1.302 64.480 63.100 0.130 0.000 0.828 337 P CB 0.170 31.922 31.700 0.086 0.000 0.783 338 S N -2.395 113.302 115.700 -0.004 0.000 2.474 338 S HA -0.070 4.407 4.470 0.012 0.000 0.235 338 S C 1.488 175.872 174.600 -0.361 0.000 0.997 338 S CA 0.844 58.920 58.200 -0.206 0.000 0.949 338 S CB -1.368 61.660 63.200 -0.286 0.000 0.766 338 S HN 0.053 nan 8.310 nan 0.000 0.517 339 F N 1.681 121.645 119.950 0.024 0.000 2.619 339 F HA 0.389 4.922 4.527 0.010 0.000 0.293 339 F C 2.089 177.711 175.800 -0.298 0.000 1.119 339 F CA -0.020 58.001 58.000 0.033 0.000 1.445 339 F CB -0.117 39.128 39.000 0.408 0.000 1.119 339 F HN 0.068 nan 8.300 nan 0.000 0.573 340 K N 0.762 121.155 120.400 -0.011 0.000 2.442 340 K HA -0.200 4.128 4.320 0.012 0.000 0.198 340 K C 1.757 178.261 176.600 -0.159 0.000 1.044 340 K CA 1.112 57.392 56.287 -0.010 0.000 0.948 340 K CB -0.315 32.286 32.500 0.168 0.000 0.762 340 K HN 0.503 nan 8.250 nan 0.000 0.472 341 Q N -0.705 118.832 119.800 -0.439 0.000 2.472 341 Q HA -0.102 4.245 4.340 0.012 0.000 0.208 341 Q C 0.878 176.534 176.000 -0.573 0.000 0.958 341 Q CA 1.043 56.561 55.803 -0.474 0.000 0.932 341 Q CB -0.155 28.240 28.738 -0.572 0.000 1.007 341 Q HN 0.461 nan 8.270 nan 0.000 0.508 342 Y N -0.707 119.260 120.300 -0.555 0.000 2.523 342 Y HA 0.081 4.638 4.550 0.012 0.000 0.279 342 Y C 0.269 175.679 175.900 -0.817 0.000 1.139 342 Y CA -0.902 56.667 58.100 -0.885 0.000 1.296 342 Y CB 0.167 37.650 38.460 -1.629 0.000 1.045 342 Y HN 0.095 nan 8.280 nan 0.000 0.538 343 W N 2.201 123.263 121.300 -0.396 0.000 2.170 343 W HA 0.019 4.685 4.660 0.010 0.000 0.342 343 W C 0.388 176.842 176.519 -0.107 0.000 1.294 343 W CA -0.564 56.671 57.345 -0.183 0.000 1.246 343 W CB 0.247 29.617 29.460 -0.150 0.000 1.156 343 W HN -0.071 nan 8.180 nan 0.000 0.572 344 N N 1.948 120.805 118.700 0.261 0.000 2.399 344 N HA 0.061 4.808 4.740 0.012 0.000 0.250 344 N C 0.105 175.672 175.510 0.095 0.000 1.272 344 N CA -0.468 52.667 53.050 0.142 0.000 0.928 344 N CB 0.310 38.880 38.487 0.138 0.000 1.158 344 N HN 0.326 nan 8.380 nan 0.000 0.463 345 R N 0.320 120.852 120.500 0.053 0.000 2.504 345 R HA 0.071 4.418 4.340 0.012 0.000 0.291 345 R C 0.782 177.088 176.300 0.009 0.000 0.974 345 R CA 1.184 57.298 56.100 0.024 0.000 1.077 345 R CB -0.432 29.878 30.300 0.016 0.000 0.926 345 R HN 0.833 nan 8.270 nan 0.000 0.407 346 G N 2.820 111.611 108.800 -0.015 0.000 2.176 346 G HA2 -0.210 3.757 3.960 0.012 0.000 0.253 346 G HA3 -0.210 3.757 3.960 0.012 0.000 0.253 346 G C -0.345 174.512 174.900 -0.073 0.000 0.979 346 G CA 0.274 45.352 45.100 -0.037 0.000 0.641 346 G HN 0.604 nan 8.290 nan 0.000 0.530 347 E N 0.796 120.946 120.200 -0.083 0.000 2.221 347 E HA 0.545 4.902 4.350 0.012 0.000 0.268 347 E C -2.515 173.785 176.600 -0.500 0.000 0.933 347 E CA -1.963 54.318 56.400 -0.198 0.000 0.809 347 E CB 2.141 31.826 29.700 -0.024 0.000 1.190 347 E HN 0.235 nan 8.360 nan 0.000 0.406 348 P HA 0.191 nan 4.420 nan 0.000 0.285 348 P C -0.165 176.947 177.300 -0.314 0.000 1.259 348 P CA -0.354 62.303 63.100 -0.739 0.000 0.794 348 P CB 0.737 31.735 31.700 -1.169 0.000 0.940 349 N N 1.560 120.161 118.700 -0.165 0.000 2.184 349 N HA -0.044 4.704 4.740 0.012 0.000 0.206 349 N C 0.566 176.048 175.510 -0.047 0.000 1.151 349 N CA -0.363 52.632 53.050 -0.091 0.000 0.878 349 N CB -0.928 37.517 38.487 -0.069 0.000 1.014 349 N HN 0.258 nan 8.380 nan 0.000 0.512 350 N N -0.018 118.670 118.700 -0.020 0.000 2.678 350 N HA -0.189 4.558 4.740 0.012 0.000 0.249 350 N C -0.745 174.759 175.510 -0.010 0.000 1.119 350 N CA 0.829 53.878 53.050 -0.001 0.000 0.718 350 N CB -1.597 36.880 38.487 -0.017 0.000 1.060 350 N HN 0.412 nan 8.380 nan 0.000 0.552 351 V N -2.153 117.755 119.914 -0.010 0.000 2.458 351 V HA 0.496 4.623 4.120 0.012 0.000 0.287 351 V C 1.710 177.803 176.094 -0.002 0.000 1.009 351 V CA 0.149 62.444 62.300 -0.010 0.000 1.091 351 V CB 0.568 32.384 31.823 -0.011 0.000 0.960 351 V HN 0.726 nan 8.190 nan 0.000 0.476 352 G N 2.418 111.215 108.800 -0.005 0.000 2.160 352 G HA2 -0.254 3.713 3.960 0.012 0.000 0.251 352 G HA3 -0.254 3.713 3.960 0.012 0.000 0.251 352 G C 0.130 175.030 174.900 -0.001 0.000 1.008 352 G CA 0.622 45.721 45.100 -0.001 0.000 0.724 352 G HN 2.059 nan 8.290 nan 0.000 0.514 353 E N -0.606 119.588 120.200 -0.010 0.000 5.234 353 E HA -0.126 4.232 4.350 0.012 0.000 0.170 353 E C -0.159 176.437 176.600 -0.008 0.000 1.556 353 E CA 1.407 57.795 56.400 -0.021 0.000 1.185 353 E CB -1.252 28.432 29.700 -0.027 0.000 1.023 353 E HN 0.800 nan 8.360 nan 0.000 0.337 354 E N 3.044 123.245 120.200 0.002 0.000 2.182 354 E HA 0.305 4.662 4.350 0.012 0.000 0.258 354 E C -0.507 176.106 176.600 0.022 0.000 0.879 354 E CA -0.719 55.707 56.400 0.045 0.000 0.754 354 E CB 1.140 30.894 29.700 0.091 0.000 1.162 354 E HN 0.238 nan 8.360 nan 0.000 0.419 355 D N 1.503 121.851 120.400 -0.088 0.000 2.479 355 D HA 0.130 4.777 4.640 0.012 0.000 0.218 355 D C -0.455 175.605 176.300 -0.400 0.000 1.177 355 D CA 0.076 53.890 54.000 -0.311 0.000 0.830 355 D CB 0.374 40.943 40.800 -0.385 0.000 1.014 355 D HN 0.238 nan 8.370 nan 0.000 0.503 356 c N 1.157 119.651 118.600 -0.177 0.000 2.563 356 c HA 0.844 5.422 4.570 0.012 0.000 0.314 356 c C 0.378 174.604 174.090 0.227 0.000 1.199 356 c CA -1.009 55.067 56.329 -0.422 0.000 1.564 356 c CB 1.299 43.082 42.510 -1.211 0.000 2.173 356 c HN 0.309 nan 8.230 nan 0.000 0.485 357 A N 2.586 125.532 122.820 0.210 0.000 2.306 357 A HA 0.769 5.096 4.320 0.012 0.000 0.314 357 A C -0.301 177.417 177.584 0.224 0.000 1.164 357 A CA -0.320 51.802 52.037 0.141 0.000 0.822 357 A CB 0.486 19.316 19.000 -0.284 0.000 1.130 357 A HN 0.938 nan 8.150 nan 0.000 0.496 358 E N 0.770 121.022 120.200 0.086 0.000 2.392 358 E HA 0.659 5.016 4.350 0.012 0.000 0.269 358 E C -1.614 174.920 176.600 -0.111 0.000 0.924 358 E CA -0.749 55.675 56.400 0.039 0.000 0.784 358 E CB 1.129 30.814 29.700 -0.025 0.000 1.292 358 E HN 0.374 nan 8.360 nan 0.000 0.447 359 F N 1.116 121.100 119.950 0.057 0.000 2.420 359 F HA 0.389 4.923 4.527 0.012 0.000 0.352 359 F C 0.435 176.333 175.800 0.164 0.000 1.108 359 F CA -0.119 57.948 58.000 0.112 0.000 1.162 359 F CB 1.808 40.849 39.000 0.068 0.000 1.118 359 F HN 0.357 nan 8.300 nan 0.000 0.510 360 S N 2.909 118.825 115.700 0.360 0.000 2.776 360 S HA 0.599 5.077 4.470 0.012 0.000 0.284 360 S C 0.178 174.934 174.600 0.260 0.000 1.160 360 S CA 0.123 58.511 58.200 0.314 0.000 1.051 360 S CB 0.345 63.644 63.200 0.165 0.000 1.037 360 S HN 1.231 nan 8.310 nan 0.000 0.485 361 G N 5.233 114.171 108.800 0.229 0.000 2.543 361 G HA2 -0.295 3.672 3.960 0.012 0.000 0.286 361 G HA3 -0.295 3.672 3.960 0.012 0.000 0.286 361 G C 0.425 175.399 174.900 0.123 0.000 1.153 361 G CA 0.400 45.587 45.100 0.144 0.000 0.968 361 G HN 0.669 nan 8.290 nan 0.000 0.544 362 N N 2.769 121.535 118.700 0.109 0.000 2.280 362 N HA 0.327 5.074 4.740 0.012 0.000 0.192 362 N C 0.850 176.437 175.510 0.128 0.000 1.109 362 N CA 1.248 54.354 53.050 0.092 0.000 0.855 362 N CB 1.110 39.630 38.487 0.055 0.000 0.974 362 N HN 0.933 nan 8.380 nan 0.000 0.482 363 G N -0.716 108.194 108.800 0.185 0.000 2.976 363 G HA2 0.456 4.423 3.960 0.012 0.000 0.276 363 G HA3 0.456 4.423 3.960 0.012 0.000 0.276 363 G C -1.689 173.451 174.900 0.399 0.000 1.207 363 G CA -0.437 44.771 45.100 0.180 0.000 0.803 363 G HN -0.002 nan 8.290 nan 0.000 0.572 364 W N -0.174 121.153 121.300 0.044 0.000 2.647 364 W HA 0.758 5.424 4.660 0.011 0.000 0.353 364 W C -0.277 176.344 176.519 0.172 0.000 1.080 364 W CA -1.330 55.989 57.345 -0.044 0.000 1.208 364 W CB 1.398 30.589 29.460 -0.448 0.000 1.396 364 W HN 0.582 nan 8.180 nan 0.000 0.573 365 N N 0.969 119.908 118.700 0.398 0.000 2.277 365 N HA 0.244 4.991 4.740 0.012 0.000 0.286 365 N C -1.802 173.885 175.510 0.295 0.000 1.140 365 N CA -0.488 52.746 53.050 0.308 0.000 0.799 365 N CB 1.619 40.171 38.487 0.108 0.000 1.596 365 N HN 0.323 nan 8.380 nan 0.000 0.473 366 D N 0.821 121.338 120.400 0.194 0.000 2.198 366 D HA 0.385 5.032 4.640 0.012 0.000 0.245 366 D C -0.913 175.492 176.300 0.175 0.000 1.079 366 D CA -0.065 54.072 54.000 0.228 0.000 0.854 366 D CB 1.636 42.564 40.800 0.213 0.000 1.148 366 D HN 0.410 nan 8.370 nan 0.000 0.456 367 D N 0.455 121.003 120.400 0.247 0.000 2.592 367 D HA 0.265 4.912 4.640 0.012 0.000 0.263 367 D C -0.905 175.551 176.300 0.260 0.000 1.132 367 D CA -0.663 53.451 54.000 0.189 0.000 0.996 367 D CB 1.672 42.532 40.800 0.100 0.000 1.442 367 D HN 0.031 nan 8.370 nan 0.000 0.486 368 K N 0.398 120.925 120.400 0.212 0.000 2.416 368 K HA 0.131 4.458 4.320 0.012 0.000 0.283 368 K C 0.996 177.786 176.600 0.317 0.000 1.037 368 K CA 0.026 56.427 56.287 0.190 0.000 0.995 368 K CB 0.062 32.645 32.500 0.139 0.000 0.938 368 K HN 0.323 nan 8.250 nan 0.000 0.475 369 c N 1.781 120.456 118.600 0.124 0.000 2.419 369 c HA -0.097 4.480 4.570 0.012 0.000 0.283 369 c C 1.951 176.155 174.090 0.191 0.000 1.373 369 c CA 0.658 56.983 56.329 -0.008 0.000 1.781 369 c CB -0.908 41.528 42.510 -0.124 0.000 1.886 369 c HN 0.889 nan 8.230 nan 0.000 0.520 370 N N 0.118 118.946 118.700 0.214 0.000 2.398 370 N HA 0.097 4.844 4.740 0.012 0.000 0.188 370 N C 0.040 175.707 175.510 0.262 0.000 1.122 370 N CA -0.162 53.013 53.050 0.209 0.000 0.866 370 N CB 0.129 38.692 38.487 0.127 0.000 0.970 370 N HN 0.506 nan 8.380 nan 0.000 0.462 371 L N 1.364 122.810 121.223 0.371 0.000 2.395 371 L HA 0.298 4.645 4.340 0.012 0.000 0.269 371 L C 0.319 177.441 176.870 0.420 0.000 1.133 371 L CA -0.733 54.301 54.840 0.323 0.000 0.812 371 L CB 1.172 43.382 42.059 0.251 0.000 1.125 371 L HN 0.010 nan 8.230 nan 0.000 0.452 372 A N 4.413 127.380 122.820 0.246 0.000 2.320 372 A HA 0.594 4.921 4.320 0.012 0.000 0.287 372 A C -0.351 177.281 177.584 0.081 0.000 1.181 372 A CA -0.341 51.831 52.037 0.226 0.000 0.831 372 A CB 0.365 19.437 19.000 0.120 0.000 1.102 372 A HN 0.787 nan 8.150 nan 0.000 0.513 373 K N 0.986 121.421 120.400 0.058 0.000 2.469 373 K HA 0.573 4.900 4.320 0.012 0.000 0.268 373 K C -1.183 175.410 176.600 -0.012 0.000 1.027 373 K CA -0.687 55.491 56.287 -0.181 0.000 0.893 373 K CB 1.269 33.344 32.500 -0.708 0.000 1.460 373 K HN 0.540 nan 8.250 nan 0.000 0.449 374 F N 0.500 120.501 119.950 0.085 0.000 2.390 374 F HA 0.362 4.896 4.527 0.012 0.000 0.307 374 F C 0.238 176.230 175.800 0.321 0.000 1.227 374 F CA 0.413 58.473 58.000 0.101 0.000 1.179 374 F CB 0.468 39.399 39.000 -0.116 0.000 1.280 374 F HN 0.565 nan 8.300 nan 0.000 0.548 375 W N -0.353 121.131 121.300 0.307 0.000 3.074 375 W HA 0.763 5.430 4.660 0.011 0.000 0.332 375 W C -2.550 174.083 176.519 0.189 0.000 1.253 375 W CA -1.336 56.192 57.345 0.306 0.000 1.180 375 W CB 0.530 30.189 29.460 0.331 0.000 1.445 375 W HN 0.263 nan 8.180 nan 0.000 0.573 376 I N 3.078 123.884 120.570 0.393 0.000 2.447 376 I HA 0.395 4.572 4.170 0.012 0.000 0.287 376 I C -0.492 175.860 176.117 0.391 0.000 1.023 376 I CA -0.609 60.829 61.300 0.231 0.000 1.083 376 I CB 1.317 39.447 38.000 0.216 0.000 1.245 376 I HN 0.500 nan 8.210 nan 0.000 0.434 377 c N 4.837 123.640 118.600 0.339 0.000 2.351 377 c HA 0.591 5.168 4.570 0.012 0.000 0.359 377 c C 0.160 174.402 174.090 0.255 0.000 1.193 377 c CA -0.602 55.922 56.329 0.325 0.000 2.270 377 c CB 1.342 44.051 42.510 0.331 0.000 2.369 377 c HN 0.716 nan 8.230 nan 0.000 0.553 378 K N 1.873 122.396 120.400 0.205 0.000 2.468 378 K HA 0.605 4.932 4.320 0.012 0.000 0.252 378 K C -1.237 175.394 176.600 0.052 0.000 0.932 378 K CA -0.378 55.909 56.287 -0.001 0.000 0.794 378 K CB 1.178 33.609 32.500 -0.116 0.000 1.241 378 K HN 0.933 nan 8.250 nan 0.000 0.428 379 K N 0.682 121.082 120.400 -0.000 0.000 2.555 379 K HA 0.314 4.641 4.320 0.012 0.000 0.279 379 K C -1.129 175.417 176.600 -0.089 0.000 0.986 379 K CA -0.919 55.356 56.287 -0.020 0.000 0.880 379 K CB 1.660 34.161 32.500 0.001 0.000 1.474 379 K HN 0.359 nan 8.250 nan 0.000 0.433 380 S N 0.065 115.721 115.700 -0.073 0.000 2.572 380 S HA 0.416 4.893 4.470 0.012 0.000 0.279 380 S C -0.143 174.432 174.600 -0.042 0.000 1.341 380 S CA -0.197 57.963 58.200 -0.066 0.000 1.043 380 S CB 0.196 63.369 63.200 -0.044 0.000 0.887 380 S HN 0.673 nan 8.310 nan 0.000 0.516 381 A N 3.089 125.912 122.820 0.005 0.000 2.354 381 A HA 0.693 5.020 4.320 0.012 0.000 0.269 381 A C 0.440 178.070 177.584 0.077 0.000 1.109 381 A CA -0.230 51.869 52.037 0.103 0.000 0.800 381 A CB 0.183 19.381 19.000 0.330 0.000 1.045 381 A HN 1.176 nan 8.150 nan 0.000 0.489 382 A N 1.708 124.561 122.820 0.056 0.000 2.322 382 A HA 0.616 4.943 4.320 0.012 0.000 0.269 382 A C 0.540 178.146 177.584 0.036 0.000 1.094 382 A CA -0.157 51.895 52.037 0.026 0.000 0.807 382 A CB 0.200 19.202 19.000 0.003 0.000 1.047 382 A HN 0.872 nan 8.150 nan 0.000 0.487 383 S N -0.922 114.787 115.700 0.015 0.000 2.578 383 S HA 0.750 5.227 4.470 0.012 0.000 0.301 383 S C -0.344 174.246 174.600 -0.016 0.000 1.091 383 S CA 0.088 58.291 58.200 0.004 0.000 1.032 383 S CB 0.892 64.096 63.200 0.007 0.000 1.064 383 S HN 1.622 nan 8.310 nan 0.000 0.508 384 c N 0.000 118.583 118.600 -0.029 0.000 2.653 384 c HA 0.000 4.577 4.570 0.012 0.000 0.325 384 c CA 0.000 56.306 56.329 -0.039 0.000 1.963 384 c CB 0.000 42.479 42.510 -0.051 0.000 2.134 384 c HN 0.000 nan 8.230 nan 0.000 0.568