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 1f9e_1_H DATA FIRST_RESID 318 DATA SEQUENCE TRYIPDEADF LLGMATVNNC VSYRNPAEGT WYIQSLCQSL RERCRGDDIL DATA SEQUENCE TILTEVNYEV SNXNMGKQMP QPTXFTLRKK LVFPS 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 318 T HA 0.000 nan 4.350 nan 0.000 0.228 318 T C 0.000 174.752 174.700 0.087 0.000 1.109 318 T CA 0.000 62.139 62.100 0.065 0.000 1.349 318 T CB 0.000 68.899 68.868 0.052 0.000 0.612 319 R N -0.225 120.341 120.500 0.109 0.000 2.875 319 R HA 0.834 5.174 4.340 -0.000 0.000 0.251 319 R C -1.192 175.310 176.300 0.335 0.000 1.123 319 R CA -1.035 55.143 56.100 0.130 0.000 1.064 319 R CB 1.056 31.395 30.300 0.066 0.000 1.205 319 R HN 0.037 nan 8.270 nan 0.000 0.503 320 Y N 0.807 121.116 120.300 0.015 0.000 2.352 320 Y HA 0.500 5.050 4.550 -0.000 0.000 0.326 320 Y C 0.615 176.528 175.900 0.021 0.000 1.166 320 Y CA -1.807 56.303 58.100 0.018 0.000 1.182 320 Y CB 1.179 39.649 38.460 0.016 0.000 1.216 320 Y HN 0.544 nan 8.280 nan 0.000 0.474 321 I N 1.396 122.053 120.570 0.145 0.000 2.934 321 I HA 0.705 4.875 4.170 -0.000 0.000 0.306 321 I C -2.595 173.558 176.117 0.060 0.000 1.110 321 I CA -2.532 58.823 61.300 0.092 0.000 1.019 321 I CB 2.077 40.118 38.000 0.068 0.000 1.227 321 I HN 0.314 nan 8.210 nan 0.000 0.434 322 P HA 0.082 nan 4.420 nan 0.000 0.269 322 P C -0.071 177.258 177.300 0.049 0.000 1.209 322 P CA 0.102 63.231 63.100 0.049 0.000 0.776 322 P CB 0.968 32.698 31.700 0.050 0.000 0.876 323 D N 1.434 121.854 120.400 0.033 0.000 2.149 323 D HA -0.213 4.427 4.640 -0.000 0.000 0.194 323 D C 0.950 177.317 176.300 0.111 0.000 1.001 323 D CA 1.586 55.612 54.000 0.044 0.000 0.849 323 D CB 0.068 40.881 40.800 0.022 0.000 0.939 323 D HN 0.523 nan 8.370 nan 0.000 0.449 324 E N -0.310 119.949 120.200 0.097 0.000 2.403 324 E HA 0.313 4.663 4.350 -0.000 0.000 0.188 324 E C 0.357 177.116 176.600 0.266 0.000 1.056 324 E CA -0.359 56.122 56.400 0.135 0.000 0.892 324 E CB 0.569 30.239 29.700 -0.051 0.000 1.049 324 E HN 0.262 nan 8.360 nan 0.000 0.465 325 A N 1.684 124.639 122.820 0.225 0.000 2.310 325 A HA 0.032 4.352 4.320 -0.000 0.000 0.260 325 A C 0.386 178.125 177.584 0.258 0.000 1.112 325 A CA -0.199 51.961 52.037 0.205 0.000 0.804 325 A CB 0.145 19.216 19.000 0.118 0.000 1.081 325 A HN 0.389 nan 8.150 nan 0.000 0.499 326 D N -1.588 118.916 120.400 0.173 0.000 2.686 326 D HA -0.175 4.465 4.640 -0.000 0.000 0.235 326 D C -0.866 175.452 176.300 0.031 0.000 1.160 326 D CA 1.275 55.331 54.000 0.092 0.000 0.645 326 D CB -1.351 39.448 40.800 -0.002 0.000 1.039 326 D HN 0.334 nan 8.370 nan 0.000 0.423 327 F N -0.160 119.846 119.950 0.093 0.000 2.507 327 F HA 0.585 5.112 4.527 -0.000 0.000 0.327 327 F C 0.241 176.124 175.800 0.137 0.000 1.068 327 F CA -1.138 56.919 58.000 0.094 0.000 0.965 327 F CB 1.656 40.700 39.000 0.074 0.000 1.192 327 F HN -0.059 nan 8.300 nan 0.000 0.476 328 L N 4.904 126.323 121.223 0.327 0.000 2.504 328 L HA 0.556 4.896 4.340 -0.000 0.000 0.265 328 L C -2.135 174.882 176.870 0.244 0.000 0.975 328 L CA -0.731 54.265 54.840 0.260 0.000 0.864 328 L CB 1.279 43.426 42.059 0.146 0.000 1.212 328 L HN 0.461 nan 8.230 nan 0.000 0.416 329 L N 4.740 126.104 121.223 0.234 0.000 2.287 329 L HA 0.899 5.239 4.340 -0.000 0.000 0.287 329 L C 0.131 177.100 176.870 0.166 0.000 1.022 329 L CA -0.091 54.858 54.840 0.183 0.000 0.814 329 L CB 1.503 43.643 42.059 0.135 0.000 1.217 329 L HN 0.742 nan 8.230 nan 0.000 0.420 330 G N 6.432 115.336 108.800 0.175 0.000 2.716 330 G HA2 0.445 4.405 3.960 -0.000 0.000 0.333 330 G HA3 0.445 4.405 3.960 -0.000 0.000 0.333 330 G C -0.257 174.724 174.900 0.135 0.000 1.168 330 G CA -0.622 44.603 45.100 0.208 0.000 1.064 330 G HN 0.441 nan 8.290 nan 0.000 0.479 331 M N 1.886 121.479 119.600 -0.012 0.000 2.250 331 M HA 0.284 4.764 4.480 -0.000 0.000 0.344 331 M C 1.362 177.347 176.300 -0.525 0.000 1.150 331 M CA -0.692 54.516 55.300 -0.153 0.000 1.147 331 M CB 1.469 34.009 32.600 -0.100 0.000 1.498 331 M HN 0.461 nan 8.290 nan 0.000 0.461 332 A N 1.927 124.375 122.820 -0.621 0.000 2.123 332 A HA 0.109 4.429 4.320 -0.000 0.000 0.214 332 A C 0.981 178.308 177.584 -0.428 0.000 1.152 332 A CA 1.040 52.512 52.037 -0.942 0.000 0.728 332 A CB 0.104 18.851 19.000 -0.422 0.000 0.814 332 A HN 0.772 nan 8.150 nan 0.000 0.464 333 T N -1.151 113.244 114.554 -0.266 0.000 2.889 333 T HA 0.464 4.814 4.350 -0.000 0.000 0.315 333 T C -0.279 174.355 174.700 -0.110 0.000 1.291 333 T CA -0.025 61.982 62.100 -0.156 0.000 1.028 333 T CB 1.007 69.786 68.868 -0.148 0.000 1.235 333 T HN 0.737 nan 8.240 nan 0.000 0.491 334 V N 2.833 122.705 119.914 -0.071 0.000 3.432 334 V HA 0.393 4.513 4.120 -0.000 0.000 0.304 334 V C 1.010 177.072 176.094 -0.054 0.000 1.107 334 V CA -0.734 61.537 62.300 -0.049 0.000 1.153 334 V CB 0.027 31.834 31.823 -0.028 0.000 1.072 334 V HN 1.017 nan 8.190 nan 0.000 0.485 335 N N 1.067 119.741 118.700 -0.043 0.000 2.453 335 N HA 0.055 4.795 4.740 -0.000 0.000 0.253 335 N C 0.520 176.005 175.510 -0.043 0.000 1.252 335 N CA 0.745 53.768 53.050 -0.044 0.000 0.917 335 N CB -0.007 38.459 38.487 -0.035 0.000 1.117 335 N HN 0.947 nan 8.380 nan 0.000 0.442 336 N N -0.844 117.828 118.700 -0.047 0.000 2.965 336 N HA -0.185 4.555 4.740 -0.000 0.000 0.232 336 N C -1.217 174.260 175.510 -0.056 0.000 0.913 336 N CA 0.940 53.963 53.050 -0.045 0.000 0.981 336 N CB -1.195 37.272 38.487 -0.034 0.000 1.077 336 N HN 0.330 nan 8.380 nan 0.000 0.589 337 C N -0.387 118.871 119.300 -0.071 0.000 2.668 337 C HA 0.823 5.283 4.460 -0.000 0.000 0.355 337 C C 0.887 175.789 174.990 -0.147 0.000 1.277 337 C CA -0.961 58.002 59.018 -0.092 0.000 1.787 337 C CB 1.267 28.963 27.740 -0.073 0.000 2.233 337 C HN 0.224 nan 8.230 nan 0.000 0.495 338 V N 0.997 120.784 119.914 -0.212 0.000 2.863 338 V HA 0.845 4.965 4.120 -0.000 0.000 0.307 338 V C -0.066 175.739 176.094 -0.483 0.000 1.061 338 V CA -0.084 62.008 62.300 -0.346 0.000 1.024 338 V CB 1.373 32.930 31.823 -0.442 0.000 1.049 338 V HN 1.026 nan 8.190 nan 0.000 0.471 339 S N 2.151 117.536 115.700 -0.526 0.000 2.566 339 S HA 0.788 5.258 4.470 -0.000 0.000 0.298 339 S C -1.207 172.930 174.600 -0.772 0.000 1.083 339 S CA -0.685 57.200 58.200 -0.525 0.000 0.978 339 S CB 1.361 64.403 63.200 -0.264 0.000 1.073 339 S HN 0.701 nan 8.310 nan 0.000 0.491 340 Y N 0.500 120.410 120.300 -0.650 0.000 2.387 340 Y HA 0.652 5.202 4.550 -0.000 0.000 0.336 340 Y C 0.669 176.276 175.900 -0.489 0.000 1.067 340 Y CA -0.782 56.842 58.100 -0.792 0.000 1.114 340 Y CB 1.411 38.852 38.460 -1.698 0.000 1.208 340 Y HN 0.692 nan 8.280 nan 0.000 0.458 341 R N 3.029 123.479 120.500 -0.083 0.000 2.502 341 R HA 0.280 4.620 4.340 -0.000 0.000 0.300 341 R C -1.472 174.885 176.300 0.095 0.000 0.984 341 R CA -0.558 55.558 56.100 0.026 0.000 0.882 341 R CB 1.034 31.337 30.300 0.005 0.000 1.180 341 R HN 0.820 nan 8.270 nan 0.000 0.444 342 N N 5.541 124.334 118.700 0.155 0.000 2.457 342 N HA 0.183 4.923 4.740 -0.000 0.000 0.250 342 N C -2.032 173.539 175.510 0.102 0.000 0.982 342 N CA -1.767 51.376 53.050 0.154 0.000 0.941 342 N CB 1.921 40.531 38.487 0.204 0.000 1.120 342 N HN 0.378 nan 8.380 nan 0.000 0.505 343 P HA -0.154 nan 4.420 nan 0.000 0.218 343 P C 0.621 177.952 177.300 0.052 0.000 1.150 343 P CA 1.313 64.446 63.100 0.055 0.000 0.841 343 P CB 0.329 32.056 31.700 0.046 0.000 0.784 344 A N -0.650 122.204 122.820 0.058 0.000 2.178 344 A HA -0.040 4.280 4.320 -0.000 0.000 0.211 344 A C 1.463 179.078 177.584 0.052 0.000 1.157 344 A CA 0.890 52.955 52.037 0.048 0.000 0.780 344 A CB -0.398 18.628 19.000 0.043 0.000 0.828 344 A HN 0.378 nan 8.150 nan 0.000 0.476 345 E N -2.310 117.932 120.200 0.070 0.000 2.744 345 E HA 0.435 4.785 4.350 -0.000 0.000 0.210 345 E C 0.603 177.255 176.600 0.086 0.000 0.950 345 E CA 0.019 56.461 56.400 0.069 0.000 1.282 345 E CB -0.143 29.596 29.700 0.065 0.000 1.123 345 E HN 0.863 nan 8.360 nan 0.000 0.544 346 G N 1.788 110.646 108.800 0.097 0.000 2.549 346 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.404 346 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.404 346 G C -0.027 174.967 174.900 0.157 0.000 1.292 346 G CA -0.474 44.688 45.100 0.104 0.000 0.935 346 G HN 0.450 nan 8.290 nan 0.000 0.512 347 T N -1.808 112.837 114.554 0.151 0.000 2.910 347 T HA 0.422 4.772 4.350 -0.000 0.000 0.293 347 T C 1.228 176.129 174.700 0.336 0.000 1.015 347 T CA 0.630 62.845 62.100 0.191 0.000 1.094 347 T CB 1.161 70.114 68.868 0.142 0.000 0.968 347 T HN 0.696 nan 8.240 nan 0.000 0.521 348 W N 0.387 121.781 121.300 0.157 0.000 2.335 348 W HA -0.060 4.600 4.660 0.000 0.000 0.311 348 W C 2.168 178.794 176.519 0.178 0.000 1.213 348 W CA 0.500 57.938 57.345 0.154 0.000 1.274 348 W CB -1.554 28.017 29.460 0.185 0.000 1.148 348 W HN 0.896 nan 8.180 nan 0.000 0.498 349 Y N 0.822 121.304 120.300 0.303 0.000 2.070 349 Y HA -0.253 4.297 4.550 -0.000 0.000 0.279 349 Y C 2.403 178.385 175.900 0.137 0.000 1.134 349 Y CA 1.763 59.976 58.100 0.187 0.000 1.113 349 Y CB -1.029 37.506 38.460 0.126 0.000 0.981 349 Y HN -0.267 nan 8.280 nan 0.000 0.487 350 I N 0.409 120.984 120.570 0.008 0.000 2.127 350 I HA -0.336 3.834 4.170 -0.000 0.000 0.241 350 I C 2.345 178.420 176.117 -0.069 0.000 1.075 350 I CA 1.496 62.725 61.300 -0.118 0.000 1.334 350 I CB -1.554 36.448 38.000 0.003 0.000 1.040 350 I HN 0.355 nan 8.210 nan 0.000 0.405 351 Q N 0.309 120.126 119.800 0.028 0.000 2.045 351 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 351 Q C 2.481 178.484 176.000 0.004 0.000 0.991 351 Q CA 2.141 57.962 55.803 0.031 0.000 0.851 351 Q CB -0.887 27.898 28.738 0.078 0.000 0.911 351 Q HN 0.461 nan 8.270 nan 0.000 0.418 352 S N 0.404 116.118 115.700 0.023 0.000 2.359 352 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 352 S C 1.901 176.473 174.600 -0.046 0.000 1.035 352 S CA 1.221 59.428 58.200 0.011 0.000 1.018 352 S CB -0.309 62.936 63.200 0.075 0.000 0.876 352 S HN 0.303 nan 8.310 nan 0.000 0.448 353 L N 1.735 122.870 121.223 -0.147 0.000 1.990 353 L HA -0.111 4.229 4.340 -0.000 0.000 0.213 353 L C 2.529 179.347 176.870 -0.087 0.000 1.072 353 L CA 2.182 56.911 54.840 -0.184 0.000 0.755 353 L CB -1.455 40.376 42.059 -0.381 0.000 0.889 353 L HN 0.496 nan 8.230 nan 0.000 0.432 354 C N -0.550 118.706 119.300 -0.072 0.000 2.432 354 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 354 C C 2.673 177.651 174.990 -0.020 0.000 1.249 354 C CA 0.934 59.931 59.018 -0.035 0.000 1.725 354 C CB -0.963 26.760 27.740 -0.028 0.000 2.028 354 C HN 0.639 nan 8.230 nan 0.000 0.477 355 Q N 0.330 120.118 119.800 -0.020 0.000 2.014 355 Q HA -0.246 4.094 4.340 -0.000 0.000 0.207 355 Q C 2.479 178.470 176.000 -0.015 0.000 0.993 355 Q CA 2.133 57.927 55.803 -0.014 0.000 0.850 355 Q CB -0.532 28.198 28.738 -0.013 0.000 0.916 355 Q HN 0.675 nan 8.270 nan 0.000 0.417 356 S N 0.389 116.078 115.700 -0.017 0.000 2.359 356 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 356 S C 1.954 176.550 174.600 -0.007 0.000 1.035 356 S CA 0.970 59.160 58.200 -0.016 0.000 1.018 356 S CB -0.272 62.920 63.200 -0.013 0.000 0.876 356 S HN 0.280 nan 8.310 nan 0.000 0.448 357 L N 0.706 121.929 121.223 0.001 0.000 2.012 357 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 357 L C 2.959 179.844 176.870 0.025 0.000 1.073 357 L CA 1.661 56.517 54.840 0.027 0.000 0.748 357 L CB -0.424 41.661 42.059 0.043 0.000 0.891 357 L HN 0.295 nan 8.230 nan 0.000 0.431 358 R N -0.106 120.400 120.500 0.010 0.000 2.096 358 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 358 R C 2.073 178.374 176.300 0.002 0.000 1.127 358 R CA 1.789 57.892 56.100 0.006 0.000 0.968 358 R CB -0.135 30.164 30.300 -0.002 0.000 0.861 358 R HN 0.605 nan 8.270 nan 0.000 0.440 359 E N -0.688 119.510 120.200 -0.004 0.000 2.400 359 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 359 E C 1.693 178.287 176.600 -0.010 0.000 1.012 359 E CA -0.019 56.375 56.400 -0.009 0.000 0.875 359 E CB 0.214 29.903 29.700 -0.017 0.000 0.859 359 E HN 0.076 nan 8.360 nan 0.000 0.498 360 R N 0.829 121.325 120.500 -0.007 0.000 2.062 360 R HA 0.126 4.466 4.340 -0.000 0.000 0.218 360 R C 1.717 178.015 176.300 -0.003 0.000 1.161 360 R CA 0.765 56.858 56.100 -0.011 0.000 0.994 360 R CB -0.896 29.394 30.300 -0.018 0.000 0.888 360 R HN 0.181 nan 8.270 nan 0.000 0.442 361 C N 2.512 121.822 119.300 0.016 0.000 2.458 361 C HA -0.025 4.435 4.460 -0.000 0.000 0.341 361 C C 1.242 176.249 174.990 0.028 0.000 1.536 361 C CA 0.114 59.155 59.018 0.038 0.000 1.442 361 C CB -2.505 25.295 27.740 0.100 0.000 1.462 361 C HN 0.454 nan 8.230 nan 0.000 0.623 362 R N -0.113 120.386 120.500 -0.002 0.000 3.832 362 R HA -0.301 4.039 4.340 -0.000 0.000 0.247 362 R C 1.573 177.866 176.300 -0.011 0.000 1.252 362 R CA 1.120 57.215 56.100 -0.008 0.000 0.896 362 R CB -1.404 28.888 30.300 -0.014 0.000 1.167 362 R HN 0.854 nan 8.270 nan 0.000 0.567 363 G N -0.293 108.502 108.800 -0.009 0.000 2.136 363 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.242 363 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.242 363 G C -0.292 174.587 174.900 -0.034 0.000 0.989 363 G CA 0.132 45.223 45.100 -0.016 0.000 0.682 363 G HN 0.391 nan 8.290 nan 0.000 0.522 364 D N 1.135 121.512 120.400 -0.039 0.000 2.372 364 D HA 0.294 4.934 4.640 -0.000 0.000 0.243 364 D C 0.646 176.889 176.300 -0.095 0.000 1.121 364 D CA 0.149 54.115 54.000 -0.057 0.000 0.898 364 D CB 0.973 41.744 40.800 -0.048 0.000 1.202 364 D HN 0.485 nan 8.370 nan 0.000 0.428 365 D N 1.872 122.206 120.400 -0.111 0.000 2.344 365 D HA -0.067 4.573 4.640 -0.000 0.000 0.244 365 D C 1.189 177.372 176.300 -0.194 0.000 1.134 365 D CA -0.633 53.267 54.000 -0.167 0.000 0.930 365 D CB 1.273 41.985 40.800 -0.145 0.000 1.175 365 D HN 0.104 nan 8.370 nan 0.000 0.437 366 I N 1.958 122.359 120.570 -0.282 0.000 2.226 366 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 366 I C 2.170 178.180 176.117 -0.178 0.000 1.100 366 I CA 0.883 62.026 61.300 -0.260 0.000 1.374 366 I CB -0.407 37.380 38.000 -0.355 0.000 1.057 366 I HN 0.554 nan 8.210 nan 0.000 0.413 367 L N -0.226 120.865 121.223 -0.221 0.000 2.046 367 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 367 L C 2.447 179.256 176.870 -0.101 0.000 1.077 367 L CA 1.672 56.389 54.840 -0.205 0.000 0.747 367 L CB -1.021 40.845 42.059 -0.321 0.000 0.896 367 L HN 0.197 nan 8.230 nan 0.000 0.432 368 T N 0.394 114.891 114.554 -0.094 0.000 2.652 368 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 368 T C 1.894 176.574 174.700 -0.032 0.000 1.039 368 T CA 1.638 63.708 62.100 -0.051 0.000 1.153 368 T CB -0.267 68.568 68.868 -0.055 0.000 0.863 368 T HN 0.190 nan 8.240 nan 0.000 0.428 369 I N 0.725 121.266 120.570 -0.048 0.000 2.151 369 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 369 I C 2.355 178.475 176.117 0.006 0.000 1.080 369 I CA 1.345 62.629 61.300 -0.026 0.000 1.339 369 I CB -0.490 37.487 38.000 -0.039 0.000 1.039 369 I HN 0.195 nan 8.210 nan 0.000 0.409 370 L N 0.014 121.243 121.223 0.009 0.000 2.131 370 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 370 L C 2.622 179.547 176.870 0.092 0.000 1.092 370 L CA 1.462 56.342 54.840 0.065 0.000 0.759 370 L CB -0.748 41.349 42.059 0.063 0.000 0.903 370 L HN 0.304 nan 8.230 nan 0.000 0.435 371 T N -1.133 113.459 114.554 0.063 0.000 2.737 371 T HA -0.247 4.103 4.350 -0.000 0.000 0.265 371 T C 1.763 176.533 174.700 0.117 0.000 1.038 371 T CA 1.472 63.625 62.100 0.088 0.000 1.144 371 T CB -0.092 68.815 68.868 0.065 0.000 0.866 371 T HN 0.368 nan 8.240 nan 0.000 0.434 372 E N 0.445 120.692 120.200 0.079 0.000 2.118 372 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 372 E C 2.130 178.798 176.600 0.113 0.000 0.992 372 E CA 0.956 57.396 56.400 0.067 0.000 0.804 372 E CB -0.058 29.640 29.700 -0.003 0.000 0.741 372 E HN 0.277 nan 8.360 nan 0.000 0.458 373 V N 1.680 121.663 119.914 0.115 0.000 2.343 373 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 373 V C 2.083 178.302 176.094 0.209 0.000 1.051 373 V CA 1.822 64.214 62.300 0.153 0.000 1.036 373 V CB -0.701 31.226 31.823 0.172 0.000 0.654 373 V HN 0.316 nan 8.190 nan 0.000 0.451 374 N N -0.511 118.309 118.700 0.199 0.000 2.069 374 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 374 N C 1.737 177.359 175.510 0.186 0.000 1.031 374 N CA 1.856 55.014 53.050 0.180 0.000 0.852 374 N CB -0.531 38.040 38.487 0.139 0.000 1.018 374 N HN 0.613 nan 8.380 nan 0.000 0.423 375 Y N 2.430 122.766 120.300 0.061 0.000 2.049 375 Y HA -0.203 4.347 4.550 -0.000 0.000 0.277 375 Y C 2.233 178.154 175.900 0.035 0.000 1.143 375 Y CA 1.658 59.782 58.100 0.041 0.000 1.115 375 Y CB -0.532 37.944 38.460 0.026 0.000 0.975 375 Y HN 0.002 nan 8.280 nan 0.000 0.487 376 E N -0.173 120.273 120.200 0.411 0.000 2.065 376 E HA -0.204 4.146 4.350 -0.000 0.000 0.201 376 E C 2.353 179.036 176.600 0.139 0.000 1.016 376 E CA 1.938 58.481 56.400 0.239 0.000 0.818 376 E CB -0.919 28.851 29.700 0.117 0.000 0.749 376 E HN 0.436 nan 8.360 nan 0.000 0.453 377 V N 1.302 121.317 119.914 0.168 0.000 2.913 377 V HA -0.159 3.961 4.120 -0.000 0.000 0.260 377 V C 2.278 178.463 176.094 0.152 0.000 1.098 377 V CA 1.476 63.889 62.300 0.189 0.000 1.121 377 V CB -0.419 31.596 31.823 0.321 0.000 0.714 377 V HN 0.135 nan 8.190 nan 0.000 0.487 378 S N -0.155 115.608 115.700 0.105 0.000 2.406 378 S HA -0.019 4.451 4.470 -0.000 0.000 0.228 378 S C 1.006 175.605 174.600 -0.002 0.000 1.020 378 S CA 0.472 58.702 58.200 0.050 0.000 0.965 378 S CB -0.228 62.957 63.200 -0.025 0.000 0.798 378 S HN 0.646 nan 8.310 nan 0.000 0.488 382 M N 0.571 120.201 119.600 0.049 0.000 2.302 382 M HA -0.179 4.301 4.480 -0.000 0.000 0.200 382 M C 0.355 176.699 176.300 0.073 0.000 0.366 382 M CA 1.003 56.331 55.300 0.048 0.000 0.440 382 M CB -1.290 31.332 32.600 0.037 0.000 1.475 382 M HN 0.304 nan 8.290 nan 0.000 0.905 383 G N 0.622 109.484 108.800 0.103 0.000 2.471 383 G HA2 0.811 4.771 3.960 -0.000 0.000 0.332 383 G HA3 0.811 4.771 3.960 -0.000 0.000 0.332 383 G C -0.466 174.568 174.900 0.222 0.000 1.176 383 G CA -0.649 44.553 45.100 0.170 0.000 0.949 383 G HN 0.301 nan 8.290 nan 0.000 0.488 384 K N -0.807 119.762 120.400 0.281 0.000 2.399 384 K HA 0.503 4.823 4.320 -0.000 0.000 0.260 384 K C -1.143 175.695 176.600 0.396 0.000 1.049 384 K CA -0.811 55.690 56.287 0.358 0.000 0.890 384 K CB 2.492 35.119 32.500 0.212 0.000 1.430 384 K HN 0.507 nan 8.250 nan 0.000 0.459 385 Q N 1.402 121.463 119.800 0.436 0.000 2.323 385 Q HA 0.475 4.815 4.340 -0.000 0.000 0.271 385 Q C -1.820 174.305 176.000 0.209 0.000 1.048 385 Q CA -0.758 55.222 55.803 0.295 0.000 0.792 385 Q CB 1.796 30.766 28.738 0.387 0.000 1.280 385 Q HN 0.463 nan 8.270 nan 0.000 0.441 386 M N 5.848 125.507 119.600 0.098 0.000 2.046 386 M HA 0.503 4.983 4.480 -0.000 0.000 0.309 386 M C -2.643 173.663 176.300 0.011 0.000 0.935 386 M CA -2.033 53.306 55.300 0.065 0.000 0.915 386 M CB 1.662 34.288 32.600 0.042 0.000 1.474 386 M HN 0.321 nan 8.290 nan 0.000 0.415 387 P HA 0.176 nan 4.420 nan 0.000 0.272 387 P C -1.623 175.656 177.300 -0.035 0.000 1.223 387 P CA -0.189 62.859 63.100 -0.087 0.000 0.784 387 P CB 0.520 32.219 31.700 -0.003 0.000 0.923 388 Q N 2.691 122.452 119.800 -0.065 0.000 3.147 388 Q HA 0.270 4.610 4.340 -0.000 0.000 0.224 388 Q C -2.687 173.333 176.000 0.035 0.000 0.901 388 Q CA -1.840 53.963 55.803 -0.001 0.000 0.729 388 Q CB 1.262 29.992 28.738 -0.014 0.000 1.363 388 Q HN 0.297 nan 8.270 nan 0.000 0.467 389 P HA 0.264 nan 4.420 nan 0.000 0.274 389 P C -0.659 176.751 177.300 0.183 0.000 1.231 389 P CA 0.027 63.217 63.100 0.149 0.000 0.790 389 P CB 1.806 33.612 31.700 0.176 0.000 0.951 393 T N -0.452 114.280 114.554 0.297 0.000 3.200 393 T HA 0.403 4.753 4.350 -0.000 0.000 0.284 393 T C 0.105 174.974 174.700 0.281 0.000 1.009 393 T CA -0.216 61.997 62.100 0.189 0.000 0.907 393 T CB -0.373 68.593 68.868 0.165 0.000 1.120 393 T HN 0.655 nan 8.240 nan 0.000 0.534 394 L N 1.731 123.208 121.223 0.424 0.000 2.525 394 L HA 0.255 4.595 4.340 -0.000 0.000 0.278 394 L C 1.480 178.481 176.870 0.218 0.000 1.218 394 L CA 0.052 55.045 54.840 0.257 0.000 0.878 394 L CB 0.397 42.541 42.059 0.141 0.000 1.127 394 L HN 0.225 nan 8.230 nan 0.000 0.492 395 R N 1.958 122.533 120.500 0.125 0.000 2.397 395 R HA 0.234 4.574 4.340 -0.000 0.000 0.241 395 R C -0.214 176.125 176.300 0.065 0.000 0.914 395 R CA 0.058 56.217 56.100 0.099 0.000 1.071 395 R CB 0.492 30.838 30.300 0.078 0.000 1.116 395 R HN 0.583 nan 8.270 nan 0.000 0.524 396 K N 0.097 120.522 120.400 0.042 0.000 2.466 396 K HA 0.358 4.678 4.320 -0.000 0.000 0.277 396 K C -0.910 175.673 176.600 -0.028 0.000 1.039 396 K CA -0.973 55.321 56.287 0.010 0.000 0.904 396 K CB 1.875 34.377 32.500 0.003 0.000 1.506 396 K HN -0.213 nan 8.250 nan 0.000 0.441 397 K N 1.581 121.953 120.400 -0.047 0.000 2.322 397 K HA 0.180 4.500 4.320 -0.000 0.000 0.283 397 K C -0.689 175.840 176.600 -0.120 0.000 1.042 397 K CA -0.511 55.720 56.287 -0.093 0.000 0.958 397 K CB 0.539 32.991 32.500 -0.079 0.000 0.984 397 K HN 0.253 nan 8.250 nan 0.000 0.473 398 L N 5.204 126.313 121.223 -0.189 0.000 2.255 398 L HA 0.299 4.639 4.340 -0.000 0.000 0.289 398 L C -0.887 175.744 176.870 -0.398 0.000 1.046 398 L CA -0.325 54.361 54.840 -0.257 0.000 0.816 398 L CB 1.214 43.100 42.059 -0.289 0.000 1.197 398 L HN 0.339 nan 8.230 nan 0.000 0.427 399 V N 6.125 125.850 119.914 -0.316 0.000 2.680 399 V HA 0.588 4.708 4.120 -0.000 0.000 0.309 399 V C -1.194 174.798 176.094 -0.170 0.000 1.052 399 V CA -0.478 61.641 62.300 -0.302 0.000 0.908 399 V CB 1.935 33.681 31.823 -0.128 0.000 1.001 399 V HN 0.552 nan 8.190 nan 0.000 0.431 400 F N 7.125 127.060 119.950 -0.025 0.000 2.319 400 F HA 0.506 5.033 4.527 -0.000 0.000 0.356 400 F C -1.812 173.976 175.800 -0.020 0.000 1.100 400 F CA -3.294 54.693 58.000 -0.023 0.000 1.220 400 F CB 0.324 39.310 39.000 -0.024 0.000 1.506 400 F HN 0.391 nan 8.300 nan 0.000 0.512 401 P HA 0.061 nan 4.420 nan 0.000 0.268 401 P C 0.002 177.342 177.300 0.067 0.000 1.208 401 P CA 0.232 63.382 63.100 0.082 0.000 0.777 401 P CB 1.755 33.489 31.700 0.056 0.000 0.875 402 S N 0.000 115.725 115.700 0.041 0.000 2.498 402 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 402 S CA 0.000 58.215 58.200 0.024 0.000 1.107 402 S CB 0.000 63.214 63.200 0.023 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517