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 1rhm_1_B DATA FIRST_RESID 320 DATA SEQUENCE KIPVEADFLY AYSTAPGYYS WRNSKDGSWF IQSLCAMLKQ YADKLEFMHI DATA SEQUENCE LTRVNRKVAE FHAKKQIPCI VXSMLTKELY FY 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 320 K HA 0.000 nan 4.320 nan 0.000 0.191 320 K C 0.000 176.608 176.600 0.014 0.000 0.988 320 K CA 0.000 56.293 56.287 0.011 0.000 0.838 320 K CB 0.000 32.506 32.500 0.010 0.000 1.064 321 I N -0.132 120.449 120.570 0.018 0.000 3.074 321 I HA 0.690 4.859 4.170 -0.000 0.000 0.310 321 I C -2.451 173.685 176.117 0.032 0.000 1.153 321 I CA -2.512 58.803 61.300 0.024 0.000 0.993 321 I CB 1.638 39.654 38.000 0.026 0.000 1.237 321 I HN 0.365 nan 8.210 nan 0.000 0.443 322 P HA 0.126 nan 4.420 nan 0.000 0.269 322 P C 0.873 178.209 177.300 0.061 0.000 1.209 322 P CA -0.573 62.552 63.100 0.040 0.000 0.776 322 P CB 1.031 32.753 31.700 0.038 0.000 0.876 323 V N -0.709 119.238 119.914 0.056 0.000 3.217 323 V HA -0.053 4.067 4.120 -0.000 0.000 0.264 323 V C 1.162 177.323 176.094 0.112 0.000 1.135 323 V CA 1.291 63.641 62.300 0.083 0.000 1.142 323 V CB -0.767 31.091 31.823 0.059 0.000 0.754 323 V HN 0.374 nan 8.190 nan 0.000 0.484 324 E N 1.148 121.382 120.200 0.057 0.000 2.472 324 E HA 0.391 4.741 4.350 -0.000 0.000 0.196 324 E C 1.280 177.959 176.600 0.131 0.000 1.033 324 E CA 0.663 57.053 56.400 -0.017 0.000 0.886 324 E CB 0.496 30.153 29.700 -0.072 0.000 0.944 324 E HN 0.755 nan 8.360 nan 0.000 0.492 325 A N 1.446 124.371 122.820 0.175 0.000 2.366 325 A HA 0.066 4.386 4.320 -0.000 0.000 0.250 325 A C 0.387 178.142 177.584 0.286 0.000 1.099 325 A CA 0.152 52.303 52.037 0.189 0.000 0.794 325 A CB 0.120 19.184 19.000 0.107 0.000 1.056 325 A HN 0.236 nan 8.150 nan 0.000 0.499 326 D N -2.114 118.392 120.400 0.175 0.000 3.012 326 D HA -0.156 4.484 4.640 -0.000 0.000 0.222 326 D C -0.707 175.617 176.300 0.040 0.000 1.167 326 D CA 1.448 55.495 54.000 0.078 0.000 0.854 326 D CB -1.474 39.322 40.800 -0.007 0.000 1.107 326 D HN 0.344 nan 8.370 nan 0.000 0.421 327 F N -0.122 119.821 119.950 -0.013 0.000 2.470 327 F HA 0.670 5.197 4.527 -0.000 0.000 0.329 327 F C 0.403 176.164 175.800 -0.065 0.000 1.072 327 F CA -0.950 56.995 58.000 -0.092 0.000 0.989 327 F CB 1.536 40.493 39.000 -0.071 0.000 1.193 327 F HN -0.121 nan 8.300 nan 0.000 0.481 328 L N 2.947 124.164 121.223 -0.010 0.000 2.516 328 L HA 0.513 4.853 4.340 -0.000 0.000 0.267 328 L C -2.135 174.684 176.870 -0.086 0.000 0.957 328 L CA -0.386 54.495 54.840 0.069 0.000 0.860 328 L CB 1.066 43.202 42.059 0.128 0.000 1.265 328 L HN 0.435 nan 8.230 nan 0.000 0.403 329 Y N 3.886 124.237 120.300 0.085 0.000 2.335 329 Y HA 0.750 5.299 4.550 -0.000 0.000 0.338 329 Y C 0.351 176.191 175.900 -0.100 0.000 0.977 329 Y CA -0.751 57.300 58.100 -0.083 0.000 1.114 329 Y CB 2.060 40.416 38.460 -0.175 0.000 1.182 329 Y HN 0.692 nan 8.280 nan 0.000 0.463 330 A N 4.279 127.097 122.820 -0.003 0.000 2.316 330 A HA 0.571 4.891 4.320 -0.000 0.000 0.324 330 A C -1.473 176.070 177.584 -0.070 0.000 1.375 330 A CA -0.566 51.525 52.037 0.089 0.000 0.882 330 A CB -0.456 18.700 19.000 0.260 0.000 1.152 330 A HN 0.699 nan 8.150 nan 0.000 0.512 331 Y N 1.438 121.709 120.300 -0.049 0.000 2.299 331 Y HA 0.214 4.764 4.550 -0.000 0.000 0.326 331 Y C 1.917 177.372 175.900 -0.741 0.000 1.164 331 Y CA 0.640 58.594 58.100 -0.243 0.000 1.234 331 Y CB 1.507 39.884 38.460 -0.138 0.000 1.219 331 Y HN 0.800 nan 8.280 nan 0.000 0.497 332 S N -0.204 115.012 115.700 -0.807 0.000 2.402 332 S HA -0.047 4.423 4.470 -0.000 0.000 0.229 332 S C 0.788 175.074 174.600 -0.524 0.000 1.021 332 S CA 1.118 58.512 58.200 -1.342 0.000 0.974 332 S CB -0.082 62.765 63.200 -0.588 0.000 0.800 332 S HN 0.687 nan 8.310 nan 0.000 0.484 333 T N -0.079 114.331 114.554 -0.240 0.000 2.838 333 T HA 0.688 5.038 4.350 -0.000 0.000 0.292 333 T C -0.948 173.711 174.700 -0.069 0.000 1.113 333 T CA -0.266 61.773 62.100 -0.101 0.000 1.008 333 T CB 1.407 70.256 68.868 -0.032 0.000 1.259 333 T HN 0.482 nan 8.240 nan 0.000 0.520 334 A N 1.985 124.779 122.820 -0.044 0.000 2.304 334 A HA 0.696 5.016 4.320 -0.000 0.000 0.271 334 A C -2.493 175.137 177.584 0.077 0.000 1.091 334 A CA -1.387 50.633 52.037 -0.029 0.000 0.812 334 A CB -0.542 18.390 19.000 -0.113 0.000 1.056 334 A HN 0.637 nan 8.150 nan 0.000 0.489 335 P HA 0.226 nan 4.420 nan 0.000 0.260 335 P C 0.964 178.293 177.300 0.049 0.000 1.185 335 P CA 2.048 65.122 63.100 -0.043 0.000 0.763 335 P CB 0.443 32.092 31.700 -0.085 0.000 0.776 336 G N 1.596 110.364 108.800 -0.054 0.000 2.241 336 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 336 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 336 G C -0.071 174.670 174.900 -0.266 0.000 0.998 336 G CA -0.380 44.620 45.100 -0.167 0.000 0.621 336 G HN 0.424 nan 8.290 nan 0.000 0.519 337 Y N -0.517 119.759 120.300 -0.040 0.000 2.334 337 Y HA 0.647 5.197 4.550 -0.000 0.000 0.325 337 Y C 0.768 176.666 175.900 -0.003 0.000 1.308 337 Y CA -0.861 57.241 58.100 0.003 0.000 1.389 337 Y CB 0.443 38.916 38.460 0.022 0.000 1.328 337 Y HN 0.204 nan 8.280 nan 0.000 0.532 338 Y N 0.030 120.342 120.300 0.020 0.000 2.300 338 Y HA 0.388 4.938 4.550 -0.000 0.000 0.328 338 Y C 0.083 175.846 175.900 -0.227 0.000 1.270 338 Y CA 0.054 58.044 58.100 -0.183 0.000 1.352 338 Y CB 1.062 39.344 38.460 -0.297 0.000 1.286 338 Y HN 0.492 nan 8.280 nan 0.000 0.536 339 S N 3.296 118.678 115.700 -0.531 0.000 2.521 339 S HA 0.421 4.891 4.470 -0.000 0.000 0.295 339 S C -1.870 172.349 174.600 -0.637 0.000 1.098 339 S CA -0.608 57.354 58.200 -0.396 0.000 0.999 339 S CB 0.378 63.404 63.200 -0.290 0.000 1.034 339 S HN 0.594 nan 8.310 nan 0.000 0.483 340 W N 3.021 123.995 121.300 -0.543 0.000 2.351 340 W HA 0.663 5.323 4.660 -0.000 0.000 0.311 340 W C 0.418 176.523 176.519 -0.691 0.000 1.168 340 W CA -0.611 56.248 57.345 -0.810 0.000 1.200 340 W CB 0.712 29.046 29.460 -1.876 0.000 1.221 340 W HN 0.471 nan 8.180 nan 0.000 0.519 341 R N 2.411 122.823 120.500 -0.146 0.000 2.599 341 R HA 0.355 4.695 4.340 -0.000 0.000 0.295 341 R C -1.089 175.312 176.300 0.168 0.000 0.963 341 R CA -0.738 55.360 56.100 -0.004 0.000 0.883 341 R CB 0.759 31.044 30.300 -0.025 0.000 1.171 341 R HN 0.455 nan 8.270 nan 0.000 0.450 342 N N 0.556 119.409 118.700 0.255 0.000 2.419 342 N HA 0.188 4.928 4.740 -0.000 0.000 0.277 342 N C 0.158 175.787 175.510 0.198 0.000 1.006 342 N CA -0.051 53.184 53.050 0.308 0.000 0.923 342 N CB 1.569 40.293 38.487 0.396 0.000 1.140 342 N HN 0.562 nan 8.380 nan 0.000 0.488 343 S N 2.444 118.247 115.700 0.172 0.000 2.407 343 S HA -0.239 4.231 4.470 -0.000 0.000 0.235 343 S C 1.394 176.058 174.600 0.105 0.000 1.036 343 S CA 1.594 59.867 58.200 0.122 0.000 1.013 343 S CB -0.127 63.141 63.200 0.112 0.000 0.820 343 S HN 0.762 nan 8.310 nan 0.000 0.476 344 K N -0.141 120.330 120.400 0.117 0.000 2.387 344 K HA 0.222 4.542 4.320 -0.000 0.000 0.197 344 K C 0.551 177.212 176.600 0.103 0.000 1.127 344 K CA 0.543 56.887 56.287 0.096 0.000 0.950 344 K CB 0.146 32.697 32.500 0.084 0.000 1.017 344 K HN 0.065 nan 8.250 nan 0.000 0.519 345 D N 1.336 121.818 120.400 0.138 0.000 2.360 345 D HA 0.129 4.769 4.640 -0.000 0.000 0.210 345 D C 0.684 177.081 176.300 0.161 0.000 1.047 345 D CA 0.949 55.037 54.000 0.147 0.000 0.854 345 D CB 0.918 41.824 40.800 0.177 0.000 0.936 345 D HN 0.457 nan 8.370 nan 0.000 0.514 346 G N 1.505 110.402 108.800 0.161 0.000 2.796 346 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.571 346 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.571 346 G C 0.052 175.071 174.900 0.197 0.000 1.370 346 G CA -0.268 44.918 45.100 0.143 0.000 0.856 346 G HN 0.315 nan 8.290 nan 0.000 0.538 347 S N -0.182 115.603 115.700 0.142 0.000 2.560 347 S HA 0.253 4.723 4.470 -0.000 0.000 0.284 347 S C 1.301 176.030 174.600 0.215 0.000 1.327 347 S CA 0.798 59.080 58.200 0.136 0.000 1.055 347 S CB 0.552 63.804 63.200 0.086 0.000 0.868 347 S HN 0.904 nan 8.310 nan 0.000 0.506 348 W N 2.027 123.279 121.300 -0.081 0.000 2.338 348 W HA -0.075 4.585 4.660 -0.000 0.000 0.304 348 W C 1.988 178.313 176.519 -0.323 0.000 1.212 348 W CA 0.106 57.141 57.345 -0.518 0.000 1.264 348 W CB -1.719 27.197 29.460 -0.906 0.000 1.142 348 W HN 0.882 nan 8.180 nan 0.000 0.512 349 F N 1.172 121.126 119.950 0.006 0.000 2.075 349 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 349 F C 2.105 177.923 175.800 0.030 0.000 1.113 349 F CA 1.543 59.550 58.000 0.010 0.000 1.218 349 F CB -0.844 38.169 39.000 0.020 0.000 0.984 349 F HN -0.321 nan 8.300 nan 0.000 0.472 350 I N 1.297 121.780 120.570 -0.144 0.000 2.315 350 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 350 I C 2.505 178.542 176.117 -0.133 0.000 1.117 350 I CA 1.732 62.889 61.300 -0.238 0.000 1.404 350 I CB -1.771 36.196 38.000 -0.055 0.000 1.071 350 I HN 0.447 nan 8.210 nan 0.000 0.419 351 Q N 0.301 120.093 119.800 -0.015 0.000 2.167 351 Q HA -0.111 4.228 4.340 -0.000 0.000 0.202 351 Q C 2.029 178.052 176.000 0.039 0.000 0.970 351 Q CA 1.863 57.691 55.803 0.042 0.000 0.855 351 Q CB -0.423 28.395 28.738 0.134 0.000 0.911 351 Q HN 0.308 nan 8.270 nan 0.000 0.438 352 S N 1.154 116.865 115.700 0.018 0.000 2.395 352 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 352 S C 1.756 176.344 174.600 -0.020 0.000 1.027 352 S CA 0.820 59.053 58.200 0.055 0.000 0.965 352 S CB -0.247 63.008 63.200 0.092 0.000 0.812 352 S HN 0.336 nan 8.310 nan 0.000 0.482 353 L N 1.873 122.995 121.223 -0.167 0.000 2.012 353 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 353 L C 2.234 179.059 176.870 -0.075 0.000 1.073 353 L CA 1.659 56.388 54.840 -0.186 0.000 0.748 353 L CB -1.170 40.630 42.059 -0.433 0.000 0.891 353 L HN 0.320 nan 8.230 nan 0.000 0.431 354 C N -0.407 118.845 119.300 -0.080 0.000 2.429 354 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 354 C C 2.997 177.978 174.990 -0.015 0.000 1.262 354 C CA 0.597 59.588 59.018 -0.045 0.000 1.733 354 C CB -1.605 26.111 27.740 -0.041 0.000 2.010 354 C HN 0.738 nan 8.230 nan 0.000 0.483 355 A N 0.173 122.997 122.820 0.006 0.000 1.877 355 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 355 A C 2.165 179.769 177.584 0.034 0.000 1.186 355 A CA 1.814 53.863 52.037 0.020 0.000 0.620 355 A CB -0.500 18.529 19.000 0.048 0.000 0.822 355 A HN 0.475 nan 8.150 nan 0.000 0.443 356 M N -0.620 119.031 119.600 0.084 0.000 2.229 356 M HA 0.001 4.481 4.480 -0.000 0.000 0.264 356 M C 2.128 178.538 176.300 0.183 0.000 1.063 356 M CA 1.092 56.507 55.300 0.191 0.000 1.114 356 M CB -1.292 31.432 32.600 0.207 0.000 1.387 356 M HN 0.393 nan 8.290 nan 0.000 0.420 357 L N -0.227 121.052 121.223 0.093 0.000 2.056 357 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 357 L C 2.386 179.257 176.870 0.003 0.000 1.078 357 L CA 1.157 56.031 54.840 0.057 0.000 0.749 357 L CB -0.447 41.595 42.059 -0.028 0.000 0.901 357 L HN 0.291 nan 8.230 nan 0.000 0.433 358 K N -0.297 120.086 120.400 -0.029 0.000 2.147 358 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 358 K C 1.954 178.493 176.600 -0.103 0.000 1.049 358 K CA 1.252 57.503 56.287 -0.060 0.000 0.936 358 K CB -0.062 32.404 32.500 -0.057 0.000 0.722 358 K HN 0.480 nan 8.250 nan 0.000 0.446 359 Q N -1.228 118.472 119.800 -0.166 0.000 2.391 359 Q HA 0.010 4.350 4.340 -0.000 0.000 0.211 359 Q C 0.573 176.243 176.000 -0.550 0.000 0.908 359 Q CA 0.722 56.274 55.803 -0.419 0.000 0.920 359 Q CB 0.449 28.792 28.738 -0.658 0.000 1.056 359 Q HN 0.371 nan 8.270 nan 0.000 0.523 360 Y N -1.550 118.793 120.300 0.072 0.000 2.563 360 Y HA 0.405 4.955 4.550 -0.000 0.000 0.250 360 Y C 1.732 177.743 175.900 0.185 0.000 1.126 360 Y CA -0.123 58.048 58.100 0.118 0.000 1.231 360 Y CB 0.260 38.806 38.460 0.143 0.000 1.288 360 Y HN 0.037 nan 8.280 nan 0.000 0.537 361 A N 0.698 123.681 122.820 0.272 0.000 2.076 361 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 361 A C 1.694 179.510 177.584 0.388 0.000 1.160 361 A CA 2.128 54.363 52.037 0.329 0.000 0.653 361 A CB -0.521 18.526 19.000 0.079 0.000 0.801 361 A HN 0.522 nan 8.150 nan 0.000 0.455 362 D N -1.898 118.599 120.400 0.161 0.000 2.340 362 D HA 0.033 4.673 4.640 -0.000 0.000 0.217 362 D C 1.095 177.240 176.300 -0.259 0.000 1.081 362 D CA 0.616 54.532 54.000 -0.141 0.000 0.842 362 D CB 0.090 40.797 40.800 -0.156 0.000 0.934 362 D HN 0.564 nan 8.370 nan 0.000 0.511 363 K N -0.159 120.336 120.400 0.158 0.000 2.603 363 K HA 0.168 4.488 4.320 -0.000 0.000 0.205 363 K C 0.022 176.867 176.600 0.409 0.000 1.500 363 K CA -0.146 56.274 56.287 0.221 0.000 1.059 363 K CB 1.057 33.686 32.500 0.216 0.000 1.416 363 K HN 0.008 nan 8.250 nan 0.000 0.562 364 L N 2.263 123.773 121.223 0.479 0.000 2.330 364 L HA 0.382 4.722 4.340 -0.000 0.000 0.271 364 L C 0.068 177.222 176.870 0.474 0.000 1.013 364 L CA -0.970 54.131 54.840 0.435 0.000 0.816 364 L CB 1.641 43.860 42.059 0.266 0.000 1.287 364 L HN 0.109 nan 8.230 nan 0.000 0.435 365 E N 0.677 121.055 120.200 0.296 0.000 2.373 365 E HA -0.061 4.289 4.350 -0.000 0.000 0.267 365 E C 0.469 177.055 176.600 -0.025 0.000 1.032 365 E CA 0.011 56.284 56.400 -0.212 0.000 0.889 365 E CB 0.811 30.221 29.700 -0.484 0.000 0.984 365 E HN 0.421 nan 8.360 nan 0.000 0.425 366 F N 4.154 123.957 119.950 -0.245 0.000 2.120 366 F HA -0.278 4.249 4.527 -0.000 0.000 0.300 366 F C 1.923 177.720 175.800 -0.007 0.000 1.095 366 F CA 1.530 59.500 58.000 -0.050 0.000 1.249 366 F CB -0.042 38.881 39.000 -0.129 0.000 0.995 366 F HN 0.476 nan 8.300 nan 0.000 0.480 367 M N -0.908 118.608 119.600 -0.140 0.000 2.213 367 M HA -0.201 4.279 4.480 -0.000 0.000 0.263 367 M C 2.262 178.561 176.300 -0.001 0.000 1.062 367 M CA 1.623 56.836 55.300 -0.145 0.000 1.105 367 M CB -1.726 30.821 32.600 -0.088 0.000 1.385 367 M HN 0.350 nan 8.290 nan 0.000 0.417 368 H N -0.677 118.351 119.070 -0.070 0.000 2.395 368 H HA 0.011 4.567 4.556 -0.000 0.000 0.299 368 H C 2.238 177.520 175.328 -0.078 0.000 1.070 368 H CA 0.845 56.858 56.048 -0.058 0.000 1.356 368 H CB 0.263 30.010 29.762 -0.026 0.000 1.401 368 H HN 0.259 nan 8.280 nan 0.000 0.524 369 I N 0.883 121.505 120.570 0.088 0.000 2.179 369 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 369 I C 2.109 178.217 176.117 -0.014 0.000 1.088 369 I CA 1.121 62.461 61.300 0.068 0.000 1.357 369 I CB -0.145 37.990 38.000 0.226 0.000 1.051 369 I HN 0.252 nan 8.210 nan 0.000 0.409 370 L N -0.031 121.101 121.223 -0.153 0.000 2.191 370 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 370 L C 2.480 179.335 176.870 -0.025 0.000 1.103 370 L CA 1.255 56.009 54.840 -0.143 0.000 0.769 370 L CB -0.788 41.088 42.059 -0.305 0.000 0.908 370 L HN 0.294 nan 8.230 nan 0.000 0.438 371 T N -1.105 113.439 114.554 -0.017 0.000 2.904 371 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 371 T C 2.016 176.719 174.700 0.006 0.000 1.059 371 T CA 0.725 62.826 62.100 0.002 0.000 1.137 371 T CB -0.041 68.823 68.868 -0.006 0.000 0.879 371 T HN 0.217 nan 8.240 nan 0.000 0.467 372 R N 0.951 121.448 120.500 -0.005 0.000 2.090 372 R HA 0.061 4.401 4.340 -0.000 0.000 0.228 372 R C 2.507 178.847 176.300 0.067 0.000 1.110 372 R CA 0.655 56.762 56.100 0.011 0.000 0.973 372 R CB -1.331 28.961 30.300 -0.014 0.000 0.869 372 R HN 0.331 nan 8.270 nan 0.000 0.440 373 V N 2.182 122.142 119.914 0.076 0.000 2.392 373 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 373 V C 1.876 178.057 176.094 0.146 0.000 1.059 373 V CA 1.850 64.215 62.300 0.109 0.000 1.051 373 V CB -0.642 31.240 31.823 0.098 0.000 0.658 373 V HN 0.245 nan 8.190 nan 0.000 0.455 374 N N 0.230 119.001 118.700 0.119 0.000 2.058 374 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 374 N C 1.971 177.541 175.510 0.101 0.000 1.037 374 N CA 1.733 54.851 53.050 0.113 0.000 0.848 374 N CB -0.409 38.122 38.487 0.073 0.000 1.021 374 N HN 0.439 nan 8.380 nan 0.000 0.422 375 R N 1.140 121.685 120.500 0.074 0.000 2.083 375 R HA -0.081 4.259 4.340 -0.000 0.000 0.237 375 R C 2.040 178.396 176.300 0.094 0.000 1.137 375 R CA 1.536 57.674 56.100 0.064 0.000 0.951 375 R CB -0.117 30.205 30.300 0.036 0.000 0.851 375 R HN 0.126 nan 8.270 nan 0.000 0.434 376 K N -0.178 120.294 120.400 0.120 0.000 2.063 376 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 376 K C 1.838 178.606 176.600 0.280 0.000 1.048 376 K CA 1.698 58.086 56.287 0.168 0.000 0.928 376 K CB 0.050 32.661 32.500 0.186 0.000 0.713 376 K HN 0.120 nan 8.250 nan 0.000 0.442 377 V N 0.873 120.944 119.914 0.262 0.000 2.453 377 V HA -0.139 3.981 4.120 -0.000 0.000 0.247 377 V C 2.047 178.300 176.094 0.266 0.000 1.048 377 V CA 1.732 64.203 62.300 0.285 0.000 1.049 377 V CB -0.318 31.633 31.823 0.212 0.000 0.672 377 V HN 0.414 nan 8.190 nan 0.000 0.457 378 A N -0.630 122.294 122.820 0.174 0.000 2.255 378 A HA -0.109 4.211 4.320 -0.000 0.000 0.206 378 A C 1.549 179.183 177.584 0.083 0.000 1.193 378 A CA 0.657 52.765 52.037 0.118 0.000 0.794 378 A CB -0.747 18.297 19.000 0.074 0.000 0.794 378 A HN 0.652 nan 8.150 nan 0.000 0.481 379 E N -1.603 118.569 120.200 -0.048 0.000 2.659 379 E HA -0.265 4.085 4.350 -0.000 0.000 0.272 379 E C -0.359 175.890 176.600 -0.584 0.000 1.307 379 E CA 1.160 57.390 56.400 -0.283 0.000 0.964 379 E CB -0.627 28.864 29.700 -0.349 0.000 0.813 379 E HN 0.771 nan 8.360 nan 0.000 0.488 380 F N -1.820 117.910 119.950 -0.367 0.000 2.631 380 F HA 0.331 4.858 4.527 -0.000 0.000 0.350 380 F C 0.602 175.998 175.800 -0.673 0.000 1.080 380 F CA -1.292 56.253 58.000 -0.758 0.000 1.026 380 F CB 0.570 38.785 39.000 -1.308 0.000 1.347 380 F HN -0.189 nan 8.300 nan 0.000 0.501 381 H N 0.817 119.945 119.070 0.097 0.000 2.928 381 H HA 0.375 4.931 4.556 -0.000 0.000 0.338 381 H C 0.444 175.786 175.328 0.022 0.000 1.047 381 H CA 0.386 56.462 56.048 0.047 0.000 1.435 381 H CB 0.407 30.191 29.762 0.038 0.000 1.428 381 H HN 0.789 nan 8.280 nan 0.000 0.590 382 A N 2.981 125.340 122.820 -0.768 0.000 2.869 382 A HA -0.201 4.118 4.320 -0.000 0.000 0.280 382 A C 0.149 177.605 177.584 -0.213 0.000 1.458 382 A CA 0.946 52.664 52.037 -0.531 0.000 0.776 382 A CB -1.886 16.819 19.000 -0.493 0.000 1.028 382 A HN 0.548 nan 8.150 nan 0.000 0.547 383 K N 0.269 120.567 120.400 -0.170 0.000 2.098 383 K HA 0.658 4.978 4.320 -0.000 0.000 0.257 383 K C 0.480 177.077 176.600 -0.004 0.000 0.999 383 K CA -0.228 56.052 56.287 -0.013 0.000 0.924 383 K CB 0.749 33.362 32.500 0.189 0.000 1.028 383 K HN 0.426 nan 8.250 nan 0.000 0.466 384 K N 1.027 121.499 120.400 0.119 0.000 2.313 384 K HA 0.386 4.706 4.320 -0.000 0.000 0.235 384 K C -0.745 176.017 176.600 0.271 0.000 1.035 384 K CA -0.742 55.648 56.287 0.171 0.000 0.868 384 K CB 2.084 34.636 32.500 0.087 0.000 1.232 384 K HN 0.573 nan 8.250 nan 0.000 0.459 385 Q N 0.958 120.932 119.800 0.290 0.000 2.353 385 Q HA 0.478 4.818 4.340 -0.000 0.000 0.275 385 Q C -1.920 174.169 176.000 0.149 0.000 1.029 385 Q CA -0.726 55.226 55.803 0.247 0.000 0.848 385 Q CB 1.988 30.962 28.738 0.393 0.000 1.390 385 Q HN 0.476 nan 8.270 nan 0.000 0.401 386 I N 4.253 124.846 120.570 0.038 0.000 2.478 386 I HA 0.527 4.697 4.170 -0.000 0.000 0.287 386 I C -2.726 173.385 176.117 -0.009 0.000 1.042 386 I CA -2.230 59.079 61.300 0.016 0.000 1.067 386 I CB 2.018 39.992 38.000 -0.044 0.000 1.233 386 I HN 0.520 nan 8.210 nan 0.000 0.431 387 P HA 0.171 nan 4.420 nan 0.000 0.272 387 P C -1.330 175.959 177.300 -0.018 0.000 1.254 387 P CA -0.374 62.699 63.100 -0.045 0.000 0.795 387 P CB 0.456 32.201 31.700 0.075 0.000 1.022 388 C N 2.304 121.600 119.300 -0.006 0.000 2.478 388 C HA 0.512 4.972 4.460 -0.000 0.000 0.334 388 C C -0.568 174.510 174.990 0.147 0.000 1.106 388 C CA -0.582 58.468 59.018 0.053 0.000 1.363 388 C CB -1.414 26.334 27.740 0.012 0.000 1.941 388 C HN 0.385 nan 8.230 nan 0.000 0.436 389 I N 6.785 127.422 120.570 0.112 0.000 2.352 389 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 389 I C 0.277 176.487 176.117 0.156 0.000 1.036 389 I CA 0.118 61.495 61.300 0.127 0.000 1.336 389 I CB 0.944 38.981 38.000 0.062 0.000 1.407 389 I HN 0.354 nan 8.210 nan 0.000 0.497 393 M N 4.162 123.863 119.600 0.168 0.000 2.747 393 M HA 0.343 4.823 4.480 -0.000 0.000 0.402 393 M C -0.740 175.632 176.300 0.119 0.000 1.238 393 M CA -0.074 55.313 55.300 0.144 0.000 0.877 393 M CB 0.542 33.254 32.600 0.188 0.000 1.424 393 M HN 0.450 nan 8.290 nan 0.000 0.511 394 L N -0.073 121.205 121.223 0.091 0.000 2.467 394 L HA 0.167 4.507 4.340 -0.000 0.000 0.270 394 L C 1.176 178.064 176.870 0.029 0.000 1.205 394 L CA 0.289 55.159 54.840 0.050 0.000 0.828 394 L CB 0.765 42.841 42.059 0.029 0.000 1.101 394 L HN 0.203 nan 8.230 nan 0.000 0.479 395 T N 0.199 114.759 114.554 0.011 0.000 3.023 395 T HA 0.133 4.483 4.350 -0.000 0.000 0.249 395 T C 0.482 175.173 174.700 -0.014 0.000 1.050 395 T CA 0.481 62.584 62.100 0.004 0.000 1.088 395 T CB 0.276 69.147 68.868 0.006 0.000 0.946 395 T HN 0.445 nan 8.240 nan 0.000 0.480 396 K N 0.987 121.366 120.400 -0.034 0.000 2.372 396 K HA 0.497 4.817 4.320 -0.000 0.000 0.251 396 K C -0.940 175.605 176.600 -0.092 0.000 1.055 396 K CA -0.815 55.441 56.287 -0.052 0.000 0.879 396 K CB 1.779 34.248 32.500 -0.052 0.000 1.384 396 K HN 0.031 nan 8.250 nan 0.000 0.465 397 E N 1.160 121.292 120.200 -0.114 0.000 2.313 397 E HA 0.144 4.494 4.350 -0.000 0.000 0.276 397 E C -1.063 175.329 176.600 -0.347 0.000 1.031 397 E CA -0.496 55.764 56.400 -0.234 0.000 0.857 397 E CB 0.771 30.361 29.700 -0.183 0.000 1.040 397 E HN 0.118 nan 8.360 nan 0.000 0.408 398 L N 4.861 125.788 121.223 -0.492 0.000 2.287 398 L HA 0.359 4.699 4.340 -0.000 0.000 0.287 398 L C -1.776 174.607 176.870 -0.811 0.000 1.022 398 L CA -0.431 54.082 54.840 -0.545 0.000 0.814 398 L CB 0.312 42.104 42.059 -0.445 0.000 1.217 398 L HN 0.395 nan 8.230 nan 0.000 0.420 399 Y N 4.604 124.629 120.300 -0.459 0.000 2.391 399 Y HA 0.393 4.943 4.550 -0.000 0.000 0.341 399 Y C -0.288 175.300 175.900 -0.520 0.000 0.965 399 Y CA -0.561 57.246 58.100 -0.488 0.000 1.067 399 Y CB 1.548 39.616 38.460 -0.653 0.000 1.199 399 Y HN 0.442 nan 8.280 nan 0.000 0.450 400 F N 4.420 124.410 119.950 0.067 0.000 2.913 400 F HA 0.246 4.773 4.527 -0.000 0.000 0.306 400 F C -0.523 175.419 175.800 0.237 0.000 1.205 400 F CA -0.527 57.528 58.000 0.092 0.000 1.359 400 F CB -0.712 38.351 39.000 0.104 0.000 1.260 400 F HN 0.477 nan 8.300 nan 0.000 0.545 401 Y N 0.000 120.401 120.300 0.168 0.000 2.660 401 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 401 Y CA 0.000 58.162 58.100 0.103 0.000 1.940 401 Y CB 0.000 38.523 38.460 0.105 0.000 1.050 401 Y HN 0.000 nan 8.280 nan 0.000 0.758