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_L 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 0.000 174.784 174.700 0.139 0.000 1.109 318 T CA 0.000 62.153 62.100 0.088 0.000 1.349 318 T CB 0.000 68.908 68.868 0.067 0.000 0.612 319 R N 0.159 120.731 120.500 0.119 0.000 2.668 319 R HA 0.611 4.951 4.340 0.000 0.000 0.268 319 R C -0.688 175.836 176.300 0.374 0.000 1.232 319 R CA -0.429 55.750 56.100 0.132 0.000 1.166 319 R CB 0.272 30.611 30.300 0.066 0.000 1.179 319 R HN 0.151 nan 8.270 nan 0.000 0.606 320 Y N 0.538 120.847 120.300 0.015 0.000 2.446 320 Y HA 0.463 5.013 4.550 -0.000 0.000 0.338 320 Y C 0.449 176.362 175.900 0.021 0.000 1.055 320 Y CA -1.544 56.567 58.100 0.018 0.000 1.101 320 Y CB 1.092 39.562 38.460 0.016 0.000 1.221 320 Y HN 0.405 nan 8.280 nan 0.000 0.460 321 I N 1.206 121.863 120.570 0.145 0.000 2.934 321 I HA 0.726 4.896 4.170 0.000 0.000 0.306 321 I C -2.604 173.549 176.117 0.060 0.000 1.110 321 I CA -2.525 58.830 61.300 0.092 0.000 1.019 321 I CB 2.094 40.135 38.000 0.068 0.000 1.227 321 I HN 0.313 nan 8.210 nan 0.000 0.434 322 P HA 0.078 nan 4.420 nan 0.000 0.269 322 P C -0.076 177.254 177.300 0.049 0.000 1.209 322 P CA 0.114 63.243 63.100 0.049 0.000 0.776 322 P CB 0.975 32.705 31.700 0.050 0.000 0.876 323 D N 1.547 121.967 120.400 0.033 0.000 2.149 323 D HA -0.216 4.424 4.640 0.000 0.000 0.194 323 D C 0.974 177.341 176.300 0.112 0.000 1.001 323 D CA 1.597 55.623 54.000 0.044 0.000 0.849 323 D CB 0.071 40.884 40.800 0.022 0.000 0.939 323 D HN 0.523 nan 8.370 nan 0.000 0.449 324 E N -0.319 119.941 120.200 0.099 0.000 2.403 324 E HA 0.303 4.653 4.350 0.000 0.000 0.188 324 E C 0.383 177.145 176.600 0.269 0.000 1.056 324 E CA -0.338 56.146 56.400 0.140 0.000 0.892 324 E CB 0.547 30.221 29.700 -0.042 0.000 1.049 324 E HN 0.270 nan 8.360 nan 0.000 0.465 325 A N 1.719 124.673 122.820 0.222 0.000 2.346 325 A HA 0.021 4.341 4.320 0.000 0.000 0.255 325 A C 0.388 178.123 177.584 0.252 0.000 1.113 325 A CA -0.151 52.007 52.037 0.203 0.000 0.798 325 A CB 0.142 19.213 19.000 0.117 0.000 1.073 325 A HN 0.388 nan 8.150 nan 0.000 0.502 326 D N -1.659 118.844 120.400 0.171 0.000 2.686 326 D HA -0.174 4.466 4.640 0.000 0.000 0.235 326 D C -0.833 175.486 176.300 0.031 0.000 1.160 326 D CA 1.291 55.344 54.000 0.090 0.000 0.645 326 D CB -1.410 39.388 40.800 -0.004 0.000 1.039 326 D HN 0.337 nan 8.370 nan 0.000 0.423 327 F N -0.186 119.821 119.950 0.094 0.000 2.507 327 F HA 0.592 5.119 4.527 0.000 0.000 0.327 327 F C 0.245 176.128 175.800 0.139 0.000 1.068 327 F CA -1.143 56.914 58.000 0.095 0.000 0.965 327 F CB 1.657 40.701 39.000 0.075 0.000 1.192 327 F HN -0.059 nan 8.300 nan 0.000 0.476 328 L N 4.889 126.312 121.223 0.333 0.000 2.504 328 L HA 0.551 4.891 4.340 0.000 0.000 0.265 328 L C -2.149 174.868 176.870 0.245 0.000 0.975 328 L CA -0.706 54.292 54.840 0.263 0.000 0.864 328 L CB 1.277 43.425 42.059 0.149 0.000 1.212 328 L HN 0.460 nan 8.230 nan 0.000 0.416 329 L N 4.695 126.058 121.223 0.234 0.000 2.287 329 L HA 0.911 5.251 4.340 0.000 0.000 0.287 329 L C 0.103 177.073 176.870 0.167 0.000 1.022 329 L CA -0.096 54.854 54.840 0.183 0.000 0.814 329 L CB 1.517 43.657 42.059 0.134 0.000 1.217 329 L HN 0.739 nan 8.230 nan 0.000 0.420 330 G N 6.415 115.320 108.800 0.176 0.000 2.788 330 G HA2 0.460 4.420 3.960 0.000 0.000 0.327 330 G HA3 0.460 4.420 3.960 0.000 0.000 0.327 330 G C -0.320 174.666 174.900 0.142 0.000 1.249 330 G CA -0.618 44.608 45.100 0.210 0.000 1.063 330 G HN 0.437 nan 8.290 nan 0.000 0.497 331 M N 1.886 121.480 119.600 -0.011 0.000 2.250 331 M HA 0.305 4.785 4.480 0.000 0.000 0.344 331 M C 1.354 177.338 176.300 -0.526 0.000 1.150 331 M CA -0.707 54.503 55.300 -0.150 0.000 1.147 331 M CB 1.528 34.068 32.600 -0.100 0.000 1.498 331 M HN 0.467 nan 8.290 nan 0.000 0.461 332 A N 1.818 124.272 122.820 -0.611 0.000 2.123 332 A HA 0.108 4.428 4.320 0.000 0.000 0.214 332 A C 0.980 178.301 177.584 -0.438 0.000 1.152 332 A CA 1.062 52.535 52.037 -0.940 0.000 0.728 332 A CB 0.104 18.863 19.000 -0.401 0.000 0.814 332 A HN 0.773 nan 8.150 nan 0.000 0.464 333 T N -1.179 113.212 114.554 -0.271 0.000 2.889 333 T HA 0.465 4.815 4.350 0.000 0.000 0.315 333 T C -0.312 174.320 174.700 -0.114 0.000 1.291 333 T CA -0.021 61.982 62.100 -0.161 0.000 1.028 333 T CB 1.016 69.793 68.868 -0.152 0.000 1.235 333 T HN 0.743 nan 8.240 nan 0.000 0.491 334 V N 2.812 122.682 119.914 -0.074 0.000 3.376 334 V HA 0.399 4.519 4.120 0.000 0.000 0.303 334 V C 1.002 177.063 176.094 -0.056 0.000 1.100 334 V CA -0.744 61.525 62.300 -0.052 0.000 1.126 334 V CB 0.040 31.845 31.823 -0.030 0.000 1.085 334 V HN 1.019 nan 8.190 nan 0.000 0.480 335 N N 1.183 119.856 118.700 -0.045 0.000 2.416 335 N HA 0.046 4.786 4.740 0.000 0.000 0.246 335 N C 0.548 176.031 175.510 -0.044 0.000 1.260 335 N CA 0.769 53.792 53.050 -0.045 0.000 0.897 335 N CB -0.012 38.453 38.487 -0.036 0.000 1.110 335 N HN 0.953 nan 8.380 nan 0.000 0.439 336 N N -0.902 117.769 118.700 -0.048 0.000 2.965 336 N HA -0.187 4.553 4.740 0.000 0.000 0.232 336 N C -1.189 174.287 175.510 -0.057 0.000 0.913 336 N CA 0.978 54.001 53.050 -0.046 0.000 0.981 336 N CB -1.189 37.278 38.487 -0.034 0.000 1.077 336 N HN 0.335 nan 8.380 nan 0.000 0.589 337 C N -0.411 118.846 119.300 -0.072 0.000 2.668 337 C HA 0.828 5.288 4.460 0.000 0.000 0.355 337 C C 0.940 175.841 174.990 -0.148 0.000 1.277 337 C CA -0.956 58.006 59.018 -0.093 0.000 1.787 337 C CB 1.229 28.924 27.740 -0.075 0.000 2.233 337 C HN 0.223 nan 8.230 nan 0.000 0.495 338 V N 0.868 120.653 119.914 -0.215 0.000 2.837 338 V HA 0.857 4.977 4.120 0.000 0.000 0.310 338 V C -0.077 175.727 176.094 -0.484 0.000 1.059 338 V CA -0.104 61.988 62.300 -0.347 0.000 1.004 338 V CB 1.388 32.945 31.823 -0.443 0.000 1.045 338 V HN 1.032 nan 8.190 nan 0.000 0.465 339 S N 1.806 117.187 115.700 -0.531 0.000 2.566 339 S HA 0.788 5.258 4.470 0.000 0.000 0.298 339 S C -1.239 172.892 174.600 -0.782 0.000 1.083 339 S CA -0.681 57.198 58.200 -0.535 0.000 0.978 339 S CB 1.367 64.406 63.200 -0.268 0.000 1.073 339 S HN 0.698 nan 8.310 nan 0.000 0.491 340 Y N 0.525 120.440 120.300 -0.642 0.000 2.387 340 Y HA 0.651 5.201 4.550 -0.000 0.000 0.336 340 Y C 0.663 176.268 175.900 -0.492 0.000 1.067 340 Y CA -0.780 56.845 58.100 -0.793 0.000 1.114 340 Y CB 1.409 38.846 38.460 -1.705 0.000 1.208 340 Y HN 0.694 nan 8.280 nan 0.000 0.458 341 R N 3.091 123.541 120.500 -0.084 0.000 2.502 341 R HA 0.278 4.618 4.340 0.000 0.000 0.300 341 R C -1.451 174.906 176.300 0.095 0.000 0.984 341 R CA -0.553 55.562 56.100 0.026 0.000 0.882 341 R CB 1.005 31.309 30.300 0.006 0.000 1.180 341 R HN 0.815 nan 8.270 nan 0.000 0.444 342 N N 5.562 124.355 118.700 0.155 0.000 2.457 342 N HA 0.179 4.919 4.740 0.000 0.000 0.250 342 N C -2.022 173.550 175.510 0.102 0.000 0.982 342 N CA -1.756 51.387 53.050 0.155 0.000 0.941 342 N CB 1.910 40.521 38.487 0.207 0.000 1.120 342 N HN 0.381 nan 8.380 nan 0.000 0.505 343 P HA -0.153 nan 4.420 nan 0.000 0.218 343 P C 0.631 177.962 177.300 0.052 0.000 1.150 343 P CA 1.310 64.443 63.100 0.055 0.000 0.841 343 P CB 0.324 32.051 31.700 0.046 0.000 0.784 344 A N -0.617 122.238 122.820 0.058 0.000 2.132 344 A HA -0.045 4.275 4.320 0.000 0.000 0.213 344 A C 1.443 179.058 177.584 0.052 0.000 1.154 344 A CA 0.917 52.983 52.037 0.049 0.000 0.753 344 A CB -0.407 18.619 19.000 0.044 0.000 0.826 344 A HN 0.383 nan 8.150 nan 0.000 0.469 345 E N -2.300 117.943 120.200 0.071 0.000 2.744 345 E HA 0.434 4.784 4.350 0.000 0.000 0.210 345 E C 0.583 177.235 176.600 0.087 0.000 0.950 345 E CA -0.000 56.441 56.400 0.070 0.000 1.282 345 E CB -0.214 29.525 29.700 0.065 0.000 1.123 345 E HN 0.876 nan 8.360 nan 0.000 0.544 346 G N 1.785 110.643 108.800 0.097 0.000 2.631 346 G HA2 -0.205 3.755 3.960 0.000 0.000 0.504 346 G HA3 -0.205 3.755 3.960 0.000 0.000 0.504 346 G C -0.016 174.979 174.900 0.158 0.000 1.306 346 G CA -0.473 44.689 45.100 0.104 0.000 0.897 346 G HN 0.464 nan 8.290 nan 0.000 0.520 347 T N -1.800 112.845 114.554 0.151 0.000 2.910 347 T HA 0.417 4.767 4.350 0.000 0.000 0.293 347 T C 1.234 176.135 174.700 0.335 0.000 1.015 347 T CA 0.638 62.852 62.100 0.191 0.000 1.094 347 T CB 1.134 70.087 68.868 0.141 0.000 0.968 347 T HN 0.698 nan 8.240 nan 0.000 0.521 348 W N 0.445 121.841 121.300 0.160 0.000 2.338 348 W HA -0.060 4.600 4.660 -0.000 0.000 0.304 348 W C 2.155 178.784 176.519 0.183 0.000 1.212 348 W CA 0.473 57.913 57.345 0.157 0.000 1.264 348 W CB -1.554 28.020 29.460 0.189 0.000 1.142 348 W HN 0.899 nan 8.180 nan 0.000 0.512 349 Y N 0.838 121.319 120.300 0.301 0.000 2.070 349 Y HA -0.250 4.300 4.550 0.000 0.000 0.279 349 Y C 2.391 178.373 175.900 0.137 0.000 1.134 349 Y CA 1.727 59.940 58.100 0.188 0.000 1.113 349 Y CB -1.029 37.507 38.460 0.125 0.000 0.981 349 Y HN -0.270 nan 8.280 nan 0.000 0.487 350 I N 0.431 120.999 120.570 -0.003 0.000 2.127 350 I HA -0.336 3.834 4.170 0.000 0.000 0.241 350 I C 2.350 178.422 176.117 -0.075 0.000 1.075 350 I CA 1.502 62.723 61.300 -0.131 0.000 1.334 350 I CB -1.562 36.435 38.000 -0.005 0.000 1.040 350 I HN 0.350 nan 8.210 nan 0.000 0.405 351 Q N 0.296 120.112 119.800 0.027 0.000 2.045 351 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 351 Q C 2.485 178.488 176.000 0.005 0.000 0.991 351 Q CA 2.145 57.967 55.803 0.031 0.000 0.851 351 Q CB -0.887 27.899 28.738 0.079 0.000 0.911 351 Q HN 0.462 nan 8.270 nan 0.000 0.418 352 S N 0.363 116.079 115.700 0.025 0.000 2.370 352 S HA -0.155 4.315 4.470 0.000 0.000 0.226 352 S C 1.892 176.467 174.600 -0.042 0.000 1.033 352 S CA 1.172 59.381 58.200 0.015 0.000 1.011 352 S CB -0.294 62.955 63.200 0.080 0.000 0.852 352 S HN 0.303 nan 8.310 nan 0.000 0.457 353 L N 1.730 122.868 121.223 -0.142 0.000 1.990 353 L HA -0.108 4.232 4.340 0.000 0.000 0.213 353 L C 2.522 179.340 176.870 -0.086 0.000 1.072 353 L CA 2.161 56.891 54.840 -0.184 0.000 0.755 353 L CB -1.454 40.370 42.059 -0.391 0.000 0.889 353 L HN 0.489 nan 8.230 nan 0.000 0.432 354 C N -0.548 118.709 119.300 -0.072 0.000 2.432 354 C HA -0.164 4.296 4.460 0.000 0.000 0.277 354 C C 2.676 177.654 174.990 -0.020 0.000 1.249 354 C CA 0.934 59.931 59.018 -0.035 0.000 1.725 354 C CB -0.949 26.774 27.740 -0.028 0.000 2.028 354 C HN 0.638 nan 8.230 nan 0.000 0.477 355 Q N 0.325 120.114 119.800 -0.019 0.000 2.014 355 Q HA -0.250 4.090 4.340 0.000 0.000 0.207 355 Q C 2.476 178.467 176.000 -0.015 0.000 0.993 355 Q CA 2.147 57.942 55.803 -0.014 0.000 0.850 355 Q CB -0.542 28.188 28.738 -0.013 0.000 0.916 355 Q HN 0.678 nan 8.270 nan 0.000 0.417 356 S N 0.380 116.070 115.700 -0.017 0.000 2.359 356 S HA -0.150 4.320 4.470 0.000 0.000 0.224 356 S C 1.955 176.551 174.600 -0.007 0.000 1.035 356 S CA 0.974 59.164 58.200 -0.015 0.000 1.018 356 S CB -0.277 62.916 63.200 -0.012 0.000 0.876 356 S HN 0.281 nan 8.310 nan 0.000 0.448 357 L N 0.733 121.956 121.223 0.001 0.000 1.989 357 L HA -0.143 4.197 4.340 0.000 0.000 0.211 357 L C 2.967 179.852 176.870 0.026 0.000 1.071 357 L CA 1.723 56.580 54.840 0.027 0.000 0.749 357 L CB -0.440 41.645 42.059 0.043 0.000 0.890 357 L HN 0.298 nan 8.230 nan 0.000 0.431 358 R N -0.108 120.399 120.500 0.011 0.000 2.105 358 R HA -0.200 4.140 4.340 0.000 0.000 0.239 358 R C 2.067 178.369 176.300 0.003 0.000 1.135 358 R CA 1.837 57.941 56.100 0.007 0.000 0.967 358 R CB -0.166 30.133 30.300 -0.001 0.000 0.861 358 R HN 0.610 nan 8.270 nan 0.000 0.442 359 E N -0.692 119.505 120.200 -0.004 0.000 2.400 359 E HA -0.003 4.347 4.350 0.000 0.000 0.195 359 E C 1.697 178.291 176.600 -0.010 0.000 1.012 359 E CA -0.009 56.385 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 0.079 nan 8.360 nan 0.000 0.498 360 R N 0.818 121.314 120.500 -0.007 0.000 2.062 360 R HA 0.128 4.468 4.340 0.000 0.000 0.218 360 R C 1.709 178.007 176.300 -0.004 0.000 1.161 360 R CA 0.753 56.846 56.100 -0.011 0.000 0.994 360 R CB -0.887 29.402 30.300 -0.018 0.000 0.888 360 R HN 0.181 nan 8.270 nan 0.000 0.442 361 C N 2.526 121.835 119.300 0.016 0.000 2.458 361 C HA -0.024 4.436 4.460 0.000 0.000 0.341 361 C C 1.243 176.250 174.990 0.028 0.000 1.536 361 C CA 0.113 59.154 59.018 0.037 0.000 1.442 361 C CB -2.506 25.295 27.740 0.101 0.000 1.462 361 C HN 0.455 nan 8.230 nan 0.000 0.623 362 R N -0.115 120.384 120.500 -0.002 0.000 3.832 362 R HA -0.301 4.039 4.340 0.000 0.000 0.247 362 R C 1.570 177.864 176.300 -0.011 0.000 1.252 362 R CA 1.125 57.221 56.100 -0.008 0.000 0.896 362 R CB -1.419 28.873 30.300 -0.013 0.000 1.167 362 R HN 0.857 nan 8.270 nan 0.000 0.567 363 G N -0.260 108.535 108.800 -0.008 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 -0.301 174.579 174.900 -0.034 0.000 0.989 363 G CA 0.135 45.226 45.100 -0.015 0.000 0.682 363 G HN 0.392 nan 8.290 nan 0.000 0.522 364 D N 1.129 121.506 120.400 -0.039 0.000 2.372 364 D HA 0.292 4.932 4.640 0.000 0.000 0.243 364 D C 0.654 176.896 176.300 -0.096 0.000 1.121 364 D CA 0.136 54.101 54.000 -0.057 0.000 0.898 364 D CB 0.976 41.747 40.800 -0.048 0.000 1.202 364 D HN 0.484 nan 8.370 nan 0.000 0.428 365 D N 1.920 122.253 120.400 -0.111 0.000 2.344 365 D HA -0.071 4.569 4.640 0.000 0.000 0.244 365 D C 1.191 177.373 176.300 -0.197 0.000 1.134 365 D CA -0.625 53.274 54.000 -0.168 0.000 0.930 365 D CB 1.255 41.967 40.800 -0.146 0.000 1.175 365 D HN 0.111 nan 8.370 nan 0.000 0.437 366 I N 2.012 122.411 120.570 -0.286 0.000 2.286 366 I HA -0.238 3.932 4.170 0.000 0.000 0.248 366 I C 2.159 178.167 176.117 -0.182 0.000 1.115 366 I CA 0.862 62.002 61.300 -0.267 0.000 1.392 366 I CB -0.375 37.406 38.000 -0.365 0.000 1.065 366 I HN 0.553 nan 8.210 nan 0.000 0.418 367 L N -0.214 120.875 121.223 -0.224 0.000 2.017 367 L HA -0.247 4.093 4.340 0.000 0.000 0.208 367 L C 2.456 179.264 176.870 -0.103 0.000 1.073 367 L CA 1.731 56.446 54.840 -0.208 0.000 0.745 367 L CB -1.052 40.814 42.059 -0.322 0.000 0.894 367 L HN 0.189 nan 8.230 nan 0.000 0.432 368 T N 0.427 114.924 114.554 -0.096 0.000 2.635 368 T HA -0.213 4.137 4.350 0.000 0.000 0.267 368 T C 1.885 176.565 174.700 -0.033 0.000 1.040 368 T CA 1.725 63.794 62.100 -0.052 0.000 1.156 368 T CB -0.297 68.537 68.868 -0.056 0.000 0.863 368 T HN 0.194 nan 8.240 nan 0.000 0.430 369 I N 0.691 121.231 120.570 -0.050 0.000 2.151 369 I HA -0.191 3.979 4.170 0.000 0.000 0.243 369 I C 2.379 178.500 176.117 0.007 0.000 1.080 369 I CA 1.375 62.658 61.300 -0.027 0.000 1.339 369 I CB -0.508 37.467 38.000 -0.042 0.000 1.039 369 I HN 0.197 nan 8.210 nan 0.000 0.409 370 L N 0.040 121.269 121.223 0.009 0.000 2.083 370 L HA -0.215 4.125 4.340 0.000 0.000 0.209 370 L C 2.648 179.574 176.870 0.093 0.000 1.083 370 L CA 1.513 56.393 54.840 0.067 0.000 0.752 370 L CB -0.762 41.334 42.059 0.062 0.000 0.899 370 L HN 0.307 nan 8.230 nan 0.000 0.433 371 T N -1.102 113.490 114.554 0.063 0.000 2.708 371 T HA -0.260 4.090 4.350 0.000 0.000 0.266 371 T C 1.761 176.532 174.700 0.118 0.000 1.037 371 T CA 1.556 63.708 62.100 0.088 0.000 1.146 371 T CB -0.120 68.788 68.868 0.065 0.000 0.865 371 T HN 0.374 nan 8.240 nan 0.000 0.435 372 E N 0.414 120.663 120.200 0.081 0.000 2.118 372 E HA -0.131 4.219 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 0.916 57.357 56.400 0.068 0.000 0.804 372 E CB -0.052 29.647 29.700 -0.002 0.000 0.741 372 E HN 0.284 nan 8.360 nan 0.000 0.458 373 V N 1.682 121.666 119.914 0.117 0.000 2.343 373 V HA -0.258 3.862 4.120 0.000 0.000 0.247 373 V C 2.083 178.304 176.094 0.213 0.000 1.051 373 V CA 1.796 64.191 62.300 0.158 0.000 1.036 373 V CB -0.687 31.246 31.823 0.183 0.000 0.654 373 V HN 0.314 nan 8.190 nan 0.000 0.451 374 N N -0.492 118.329 118.700 0.201 0.000 2.069 374 N HA -0.208 4.532 4.740 0.000 0.000 0.191 374 N C 1.748 177.373 175.510 0.191 0.000 1.031 374 N CA 1.843 55.002 53.050 0.181 0.000 0.852 374 N CB -0.534 38.036 38.487 0.139 0.000 1.018 374 N HN 0.605 nan 8.380 nan 0.000 0.423 375 Y N 2.463 122.800 120.300 0.061 0.000 2.049 375 Y HA -0.211 4.339 4.550 0.000 0.000 0.277 375 Y C 2.232 178.154 175.900 0.036 0.000 1.143 375 Y CA 1.667 59.791 58.100 0.041 0.000 1.115 375 Y CB -0.542 37.934 38.460 0.027 0.000 0.975 375 Y HN 0.005 nan 8.280 nan 0.000 0.487 376 E N -0.162 120.288 120.200 0.416 0.000 2.065 376 E HA -0.204 4.146 4.350 0.000 0.000 0.201 376 E C 2.363 179.049 176.600 0.143 0.000 1.016 376 E CA 1.948 58.491 56.400 0.239 0.000 0.818 376 E CB -0.931 28.837 29.700 0.114 0.000 0.749 376 E HN 0.438 nan 8.360 nan 0.000 0.453 377 V N 1.312 121.329 119.914 0.172 0.000 2.720 377 V HA -0.168 3.952 4.120 0.000 0.000 0.256 377 V C 2.304 178.492 176.094 0.157 0.000 1.082 377 V CA 1.516 63.932 62.300 0.194 0.000 1.101 377 V CB -0.449 31.568 31.823 0.324 0.000 0.693 377 V HN 0.134 nan 8.190 nan 0.000 0.479 378 S N -0.113 115.654 115.700 0.112 0.000 2.387 378 S HA -0.035 4.435 4.470 0.000 0.000 0.226 378 S C 1.013 175.616 174.600 0.005 0.000 1.026 378 S CA 0.555 58.789 58.200 0.056 0.000 0.972 378 S CB -0.254 62.934 63.200 -0.020 0.000 0.814 378 S HN 0.653 nan 8.310 nan 0.000 0.477 382 M N -0.278 119.349 119.600 0.046 0.000 2.841 382 M HA -0.201 4.279 4.480 0.000 0.000 0.166 382 M C 0.867 177.210 176.300 0.072 0.000 0.667 382 M CA 1.557 56.883 55.300 0.044 0.000 0.619 382 M CB -1.821 30.801 32.600 0.036 0.000 2.253 382 M HN 0.262 nan 8.290 nan 0.000 0.313 383 G N 1.142 110.003 108.800 0.102 0.000 2.720 383 G HA2 0.360 4.320 3.960 0.000 0.000 0.237 383 G HA3 0.360 4.320 3.960 0.000 0.000 0.237 383 G C 0.147 175.182 174.900 0.225 0.000 1.239 383 G CA -0.071 45.132 45.100 0.171 0.000 0.847 383 G HN 0.409 nan 8.290 nan 0.000 0.593 384 K N -0.827 119.745 120.400 0.288 0.000 2.430 384 K HA 0.483 4.803 4.320 0.000 0.000 0.268 384 K C -0.892 175.949 176.600 0.401 0.000 1.043 384 K CA -0.803 55.705 56.287 0.368 0.000 0.899 384 K CB 2.202 34.832 32.500 0.218 0.000 1.472 384 K HN 0.540 nan 8.250 nan 0.000 0.451 385 Q N 1.383 121.447 119.800 0.440 0.000 2.323 385 Q HA 0.486 4.826 4.340 0.000 0.000 0.271 385 Q C -1.819 174.305 176.000 0.206 0.000 1.048 385 Q CA -0.772 55.204 55.803 0.290 0.000 0.792 385 Q CB 1.829 30.790 28.738 0.372 0.000 1.280 385 Q HN 0.474 nan 8.270 nan 0.000 0.441 386 M N 5.788 125.445 119.600 0.094 0.000 2.018 386 M HA 0.502 4.982 4.480 0.000 0.000 0.311 386 M C -2.645 173.657 176.300 0.003 0.000 0.928 386 M CA -2.015 53.322 55.300 0.061 0.000 0.911 386 M CB 1.677 34.301 32.600 0.039 0.000 1.447 386 M HN 0.323 nan 8.290 nan 0.000 0.407 387 P HA 0.174 nan 4.420 nan 0.000 0.272 387 P C -1.631 175.642 177.300 -0.046 0.000 1.223 387 P CA -0.194 62.844 63.100 -0.103 0.000 0.784 387 P CB 0.519 32.202 31.700 -0.028 0.000 0.923 388 Q N 2.634 122.390 119.800 -0.075 0.000 2.878 388 Q HA 0.271 4.611 4.340 0.000 0.000 0.232 388 Q C -2.701 173.318 176.000 0.031 0.000 0.893 388 Q CA -1.834 53.965 55.803 -0.006 0.000 0.742 388 Q CB 1.312 30.039 28.738 -0.018 0.000 1.354 388 Q HN 0.298 nan 8.270 nan 0.000 0.466 389 P HA 0.277 nan 4.420 nan 0.000 0.274 389 P C -0.669 176.740 177.300 0.182 0.000 1.231 389 P CA 0.012 63.201 63.100 0.148 0.000 0.790 389 P CB 1.847 33.653 31.700 0.175 0.000 0.951 393 T N -0.521 114.213 114.554 0.300 0.000 3.231 393 T HA 0.401 4.751 4.350 0.000 0.000 0.292 393 T C 0.080 174.948 174.700 0.280 0.000 1.001 393 T CA -0.219 61.995 62.100 0.189 0.000 0.920 393 T CB -0.381 68.587 68.868 0.167 0.000 1.140 393 T HN 0.655 nan 8.240 nan 0.000 0.525 394 L N 1.755 123.234 121.223 0.426 0.000 2.525 394 L HA 0.253 4.593 4.340 0.000 0.000 0.278 394 L C 1.477 178.479 176.870 0.219 0.000 1.218 394 L CA 0.053 55.048 54.840 0.259 0.000 0.878 394 L CB 0.388 42.534 42.059 0.145 0.000 1.127 394 L HN 0.220 nan 8.230 nan 0.000 0.492 395 R N 2.046 122.622 120.500 0.126 0.000 2.397 395 R HA 0.233 4.573 4.340 0.000 0.000 0.241 395 R C -0.212 176.128 176.300 0.066 0.000 0.914 395 R CA 0.063 56.223 56.100 0.100 0.000 1.071 395 R CB 0.483 30.830 30.300 0.079 0.000 1.116 395 R HN 0.585 nan 8.270 nan 0.000 0.524 396 K N 0.095 120.521 120.400 0.044 0.000 2.499 396 K HA 0.357 4.677 4.320 0.000 0.000 0.277 396 K C -0.916 175.668 176.600 -0.026 0.000 1.025 396 K CA -0.964 55.329 56.287 0.011 0.000 0.900 396 K CB 1.928 34.431 32.500 0.005 0.000 1.494 396 K HN -0.211 nan 8.250 nan 0.000 0.442 397 K N 1.549 121.921 120.400 -0.046 0.000 2.276 397 K HA 0.192 4.512 4.320 0.000 0.000 0.283 397 K C -0.702 175.827 176.600 -0.118 0.000 1.044 397 K CA -0.532 55.700 56.287 -0.092 0.000 0.944 397 K CB 0.565 33.017 32.500 -0.079 0.000 1.012 397 K HN 0.251 nan 8.250 nan 0.000 0.472 398 L N 5.085 126.195 121.223 -0.188 0.000 2.262 398 L HA 0.308 4.648 4.340 0.000 0.000 0.288 398 L C -0.926 175.709 176.870 -0.392 0.000 1.035 398 L CA -0.360 54.328 54.840 -0.253 0.000 0.820 398 L CB 1.254 43.142 42.059 -0.285 0.000 1.204 398 L HN 0.339 nan 8.230 nan 0.000 0.424 399 V N 6.137 125.868 119.914 -0.306 0.000 2.680 399 V HA 0.581 4.701 4.120 0.000 0.000 0.309 399 V C -1.165 174.842 176.094 -0.146 0.000 1.052 399 V CA -0.467 61.658 62.300 -0.292 0.000 0.908 399 V CB 1.896 33.646 31.823 -0.122 0.000 1.001 399 V HN 0.553 nan 8.190 nan 0.000 0.431 400 F N 7.327 127.262 119.950 -0.025 0.000 2.319 400 F HA 0.498 5.025 4.527 -0.000 0.000 0.356 400 F C -1.770 174.018 175.800 -0.020 0.000 1.100 400 F CA -3.327 54.660 58.000 -0.023 0.000 1.220 400 F CB 0.220 39.206 39.000 -0.024 0.000 1.506 400 F HN 0.392 nan 8.300 nan 0.000 0.512 401 P HA 0.051 nan 4.420 nan 0.000 0.267 401 P C 0.014 177.355 177.300 0.067 0.000 1.200 401 P CA 0.237 63.387 63.100 0.083 0.000 0.772 401 P CB 1.734 33.468 31.700 0.057 0.000 0.855 402 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