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 1rhj_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 0.000 176.610 176.600 0.016 0.000 0.988 320 K CA 0.000 56.294 56.287 0.013 0.000 0.838 320 K CB 0.000 32.507 32.500 0.012 0.000 1.064 321 I N 0.094 120.676 120.570 0.020 0.000 3.002 321 I HA 0.738 4.908 4.170 -0.000 0.000 0.310 321 I C -2.301 173.838 176.117 0.037 0.000 1.087 321 I CA -2.574 58.742 61.300 0.027 0.000 1.017 321 I CB 1.580 39.596 38.000 0.026 0.000 1.226 321 I HN 0.354 nan 8.210 nan 0.000 0.443 322 P HA 0.097 nan 4.420 nan 0.000 0.268 322 P C 0.875 178.223 177.300 0.079 0.000 1.205 322 P CA -0.539 62.594 63.100 0.055 0.000 0.771 322 P CB 1.016 32.750 31.700 0.058 0.000 0.858 323 V N -0.468 119.492 119.914 0.078 0.000 3.217 323 V HA -0.047 4.073 4.120 -0.000 0.000 0.264 323 V C 1.127 177.325 176.094 0.174 0.000 1.135 323 V CA 1.292 63.658 62.300 0.109 0.000 1.142 323 V CB -0.767 31.102 31.823 0.078 0.000 0.754 323 V HN 0.390 nan 8.190 nan 0.000 0.484 324 E N 1.167 121.447 120.200 0.133 0.000 2.474 324 E HA 0.400 4.750 4.350 -0.000 0.000 0.195 324 E C 1.140 177.926 176.600 0.309 0.000 1.039 324 E CA 0.604 57.082 56.400 0.130 0.000 0.881 324 E CB 0.642 30.356 29.700 0.022 0.000 0.970 324 E HN 0.752 nan 8.360 nan 0.000 0.486 325 A N 1.571 124.540 122.820 0.247 0.000 2.386 325 A HA 0.140 4.460 4.320 -0.000 0.000 0.248 325 A C 0.270 177.978 177.584 0.206 0.000 1.082 325 A CA -0.013 52.143 52.037 0.199 0.000 0.789 325 A CB 0.206 19.269 19.000 0.105 0.000 1.025 325 A HN 0.230 nan 8.150 nan 0.000 0.490 326 D N -1.505 118.961 120.400 0.109 0.000 2.981 326 D HA -0.152 4.488 4.640 -0.000 0.000 0.223 326 D C -0.788 175.424 176.300 -0.146 0.000 1.151 326 D CA 1.312 55.296 54.000 -0.028 0.000 0.827 326 D CB -1.713 39.024 40.800 -0.104 0.000 1.101 326 D HN 0.395 nan 8.370 nan 0.000 0.426 327 F N 0.076 120.002 119.950 -0.040 0.000 2.458 327 F HA 0.640 5.167 4.527 -0.000 0.000 0.330 327 F C 0.422 176.123 175.800 -0.166 0.000 1.082 327 F CA -0.916 56.989 58.000 -0.158 0.000 0.995 327 F CB 1.689 40.616 39.000 -0.122 0.000 1.170 327 F HN -0.095 nan 8.300 nan 0.000 0.478 328 L N 3.844 124.975 121.223 -0.152 0.000 2.438 328 L HA 0.540 4.880 4.340 -0.000 0.000 0.270 328 L C -2.003 174.736 176.870 -0.219 0.000 0.972 328 L CA -0.432 54.382 54.840 -0.044 0.000 0.831 328 L CB 1.188 43.296 42.059 0.082 0.000 1.273 328 L HN 0.470 nan 8.230 nan 0.000 0.405 329 Y N 4.179 124.510 120.300 0.052 0.000 2.345 329 Y HA 0.672 5.222 4.550 -0.000 0.000 0.331 329 Y C 0.345 176.130 175.900 -0.192 0.000 0.959 329 Y CA -0.857 57.151 58.100 -0.152 0.000 1.204 329 Y CB 1.846 40.121 38.460 -0.309 0.000 1.135 329 Y HN 0.649 nan 8.280 nan 0.000 0.477 330 A N 4.335 127.149 122.820 -0.010 0.000 2.621 330 A HA 0.483 4.803 4.320 -0.000 0.000 0.329 330 A C -1.188 176.357 177.584 -0.064 0.000 1.458 330 A CA -0.454 51.639 52.037 0.093 0.000 1.052 330 A CB -0.714 18.472 19.000 0.310 0.000 1.142 330 A HN 0.670 nan 8.150 nan 0.000 0.523 331 Y N 1.253 121.527 120.300 -0.044 0.000 2.309 331 Y HA 0.184 4.734 4.550 -0.000 0.000 0.327 331 Y C 1.878 177.344 175.900 -0.724 0.000 1.172 331 Y CA 0.586 58.546 58.100 -0.233 0.000 1.280 331 Y CB 1.300 39.681 38.460 -0.131 0.000 1.234 331 Y HN 0.764 nan 8.280 nan 0.000 0.512 332 S N -0.572 114.672 115.700 -0.760 0.000 2.489 332 S HA 0.032 4.502 4.470 -0.000 0.000 0.228 332 S C 0.667 174.994 174.600 -0.456 0.000 0.995 332 S CA 0.759 58.208 58.200 -1.253 0.000 0.934 332 S CB -0.016 62.848 63.200 -0.559 0.000 0.771 332 S HN 0.677 nan 8.310 nan 0.000 0.522 333 T N 0.182 114.606 114.554 -0.216 0.000 2.821 333 T HA 0.644 4.994 4.350 -0.000 0.000 0.306 333 T C -1.086 173.565 174.700 -0.081 0.000 1.313 333 T CA -0.218 61.825 62.100 -0.094 0.000 1.012 333 T CB 1.442 70.296 68.868 -0.024 0.000 1.298 333 T HN 0.444 nan 8.240 nan 0.000 0.502 334 A N 2.766 125.534 122.820 -0.087 0.000 2.386 334 A HA 0.652 4.972 4.320 -0.000 0.000 0.248 334 A C -2.444 175.145 177.584 0.008 0.000 1.082 334 A CA -1.098 50.891 52.037 -0.080 0.000 0.789 334 A CB -0.601 18.291 19.000 -0.180 0.000 1.025 334 A HN 0.630 nan 8.150 nan 0.000 0.490 335 P HA 0.191 nan 4.420 nan 0.000 0.261 335 P C 1.022 178.338 177.300 0.027 0.000 1.173 335 P CA 2.088 65.136 63.100 -0.087 0.000 0.760 335 P CB 0.445 32.078 31.700 -0.112 0.000 0.783 336 G N 0.927 109.677 108.800 -0.083 0.000 2.179 336 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 336 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 336 G C -0.181 174.545 174.900 -0.290 0.000 0.977 336 G CA -0.234 44.758 45.100 -0.179 0.000 0.641 336 G HN 0.441 nan 8.290 nan 0.000 0.533 337 Y N -0.761 119.442 120.300 -0.161 0.000 2.488 337 Y HA 0.706 5.256 4.550 -0.000 0.000 0.325 337 Y C 0.834 176.641 175.900 -0.153 0.000 1.204 337 Y CA -1.306 56.716 58.100 -0.130 0.000 1.229 337 Y CB 0.652 39.097 38.460 -0.025 0.000 1.274 337 Y HN 0.121 nan 8.280 nan 0.000 0.493 338 Y N 0.113 120.422 120.300 0.015 0.000 2.299 338 Y HA 0.303 4.853 4.550 -0.000 0.000 0.335 338 Y C 0.517 176.295 175.900 -0.204 0.000 1.287 338 Y CA 0.164 58.148 58.100 -0.194 0.000 1.424 338 Y CB 0.989 39.226 38.460 -0.372 0.000 1.326 338 Y HN 0.383 nan 8.280 nan 0.000 0.567 339 S N 1.372 116.981 115.700 -0.153 0.000 2.594 339 S HA 0.472 4.942 4.470 -0.000 0.000 0.296 339 S C -1.630 172.714 174.600 -0.427 0.000 1.124 339 S CA -0.757 57.327 58.200 -0.192 0.000 1.011 339 S CB 0.231 63.369 63.200 -0.104 0.000 1.016 339 S HN 0.511 nan 8.310 nan 0.000 0.485 340 W N 3.349 124.323 121.300 -0.545 0.000 2.381 340 W HA 0.652 5.312 4.660 -0.000 0.000 0.329 340 W C 0.709 176.719 176.519 -0.849 0.000 1.157 340 W CA -0.680 56.124 57.345 -0.900 0.000 1.240 340 W CB 0.737 29.096 29.460 -1.835 0.000 1.199 340 W HN 0.509 nan 8.180 nan 0.000 0.579 341 R N 2.796 123.135 120.500 -0.268 0.000 2.621 341 R HA 0.245 4.585 4.340 -0.000 0.000 0.284 341 R C -0.933 175.414 176.300 0.077 0.000 0.998 341 R CA -0.734 55.307 56.100 -0.099 0.000 0.895 341 R CB 1.350 31.627 30.300 -0.039 0.000 1.195 341 R HN 0.581 nan 8.270 nan 0.000 0.450 342 N N 1.731 120.552 118.700 0.202 0.000 2.438 342 N HA 0.061 4.801 4.740 -0.000 0.000 0.282 342 N C 0.021 175.634 175.510 0.173 0.000 1.037 342 N CA -0.058 53.154 53.050 0.270 0.000 0.942 342 N CB 1.835 40.553 38.487 0.386 0.000 1.136 342 N HN 0.587 nan 8.380 nan 0.000 0.481 343 S N 3.373 119.160 115.700 0.145 0.000 2.402 343 S HA -0.222 4.248 4.470 -0.000 0.000 0.233 343 S C 1.460 176.115 174.600 0.093 0.000 1.030 343 S CA 1.702 59.964 58.200 0.103 0.000 1.003 343 S CB -0.014 63.240 63.200 0.091 0.000 0.813 343 S HN 0.834 nan 8.310 nan 0.000 0.477 344 K N -0.023 120.440 120.400 0.105 0.000 2.399 344 K HA 0.193 4.513 4.320 -0.000 0.000 0.196 344 K C 0.556 177.214 176.600 0.097 0.000 1.117 344 K CA 0.562 56.902 56.287 0.088 0.000 0.965 344 K CB 0.225 32.770 32.500 0.076 0.000 0.983 344 K HN 0.050 nan 8.250 nan 0.000 0.531 345 D N 1.006 121.485 120.400 0.132 0.000 2.366 345 D HA 0.143 4.783 4.640 -0.000 0.000 0.205 345 D C 0.917 177.306 176.300 0.148 0.000 1.022 345 D CA 1.100 55.187 54.000 0.145 0.000 0.868 345 D CB 0.919 41.835 40.800 0.194 0.000 0.953 345 D HN 0.452 nan 8.370 nan 0.000 0.514 346 G N 1.091 109.981 108.800 0.149 0.000 2.549 346 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.404 346 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.404 346 G C -0.149 174.846 174.900 0.159 0.000 1.292 346 G CA -0.276 44.899 45.100 0.126 0.000 0.935 346 G HN 0.337 nan 8.290 nan 0.000 0.512 347 S N -0.283 115.486 115.700 0.115 0.000 2.576 347 S HA 0.342 4.812 4.470 -0.000 0.000 0.276 347 S C 1.203 175.896 174.600 0.155 0.000 1.339 347 S CA 0.679 58.934 58.200 0.092 0.000 1.039 347 S CB 0.731 63.981 63.200 0.084 0.000 0.902 347 S HN 0.855 nan 8.310 nan 0.000 0.516 348 W N 1.441 122.634 121.300 -0.178 0.000 2.338 348 W HA -0.066 4.594 4.660 -0.000 0.000 0.304 348 W C 1.993 178.288 176.519 -0.373 0.000 1.212 348 W CA 0.067 56.995 57.345 -0.695 0.000 1.264 348 W CB -1.582 27.280 29.460 -0.997 0.000 1.142 348 W HN 0.888 nan 8.180 nan 0.000 0.512 349 F N 0.809 120.764 119.950 0.008 0.000 2.113 349 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 349 F C 2.100 177.932 175.800 0.055 0.000 1.103 349 F CA 1.433 59.455 58.000 0.037 0.000 1.248 349 F CB -0.691 38.342 39.000 0.055 0.000 0.999 349 F HN -0.335 nan 8.300 nan 0.000 0.475 350 I N 1.221 121.762 120.570 -0.048 0.000 2.252 350 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 350 I C 2.516 178.575 176.117 -0.096 0.000 1.102 350 I CA 1.722 62.934 61.300 -0.148 0.000 1.385 350 I CB -1.685 36.319 38.000 0.006 0.000 1.064 350 I HN 0.419 nan 8.210 nan 0.000 0.414 351 Q N 0.210 120.015 119.800 0.008 0.000 2.167 351 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 351 Q C 2.093 178.128 176.000 0.058 0.000 0.970 351 Q CA 1.945 57.785 55.803 0.061 0.000 0.855 351 Q CB -0.383 28.447 28.738 0.154 0.000 0.911 351 Q HN 0.258 nan 8.270 nan 0.000 0.438 352 S N 1.044 116.768 115.700 0.040 0.000 2.371 352 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 352 S C 1.755 176.338 174.600 -0.028 0.000 1.029 352 S CA 0.982 59.225 58.200 0.071 0.000 0.978 352 S CB -0.277 62.996 63.200 0.122 0.000 0.833 352 S HN 0.389 nan 8.310 nan 0.000 0.466 353 L N 1.532 122.632 121.223 -0.205 0.000 2.017 353 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 353 L C 2.264 179.087 176.870 -0.078 0.000 1.073 353 L CA 1.708 56.420 54.840 -0.215 0.000 0.745 353 L CB -1.039 40.740 42.059 -0.466 0.000 0.894 353 L HN 0.320 nan 8.230 nan 0.000 0.432 354 C N -0.421 118.834 119.300 -0.076 0.000 2.432 354 C HA -0.101 4.359 4.460 -0.000 0.000 0.277 354 C C 3.009 177.994 174.990 -0.009 0.000 1.249 354 C CA 0.701 59.695 59.018 -0.040 0.000 1.725 354 C CB -1.590 26.131 27.740 -0.032 0.000 2.028 354 C HN 0.734 nan 8.230 nan 0.000 0.477 355 A N -0.051 122.777 122.820 0.013 0.000 1.933 355 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 355 A C 2.149 179.759 177.584 0.043 0.000 1.175 355 A CA 1.794 53.846 52.037 0.026 0.000 0.628 355 A CB -0.443 18.587 19.000 0.050 0.000 0.814 355 A HN 0.497 nan 8.150 nan 0.000 0.444 356 M N -0.599 119.055 119.600 0.089 0.000 2.200 356 M HA 0.034 4.514 4.480 -0.000 0.000 0.265 356 M C 2.116 178.537 176.300 0.202 0.000 1.066 356 M CA 1.100 56.517 55.300 0.194 0.000 1.127 356 M CB -1.327 31.395 32.600 0.203 0.000 1.379 356 M HN 0.387 nan 8.290 nan 0.000 0.420 357 L N -0.326 120.967 121.223 0.117 0.000 2.141 357 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 357 L C 2.355 179.248 176.870 0.037 0.000 1.094 357 L CA 1.116 56.009 54.840 0.089 0.000 0.763 357 L CB -0.467 41.576 42.059 -0.026 0.000 0.908 357 L HN 0.304 nan 8.230 nan 0.000 0.437 358 K N -0.274 120.123 120.400 -0.005 0.000 2.026 358 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 358 K C 2.119 178.666 176.600 -0.087 0.000 1.048 358 K CA 1.365 57.627 56.287 -0.041 0.000 0.929 358 K CB -0.113 32.360 32.500 -0.045 0.000 0.713 358 K HN 0.387 nan 8.250 nan 0.000 0.439 359 Q N -0.830 118.865 119.800 -0.175 0.000 2.187 359 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 359 Q C 0.898 176.577 176.000 -0.534 0.000 0.957 359 Q CA 1.171 56.706 55.803 -0.446 0.000 0.857 359 Q CB 0.243 28.514 28.738 -0.778 0.000 0.929 359 Q HN 0.421 nan 8.270 nan 0.000 0.453 360 Y N -1.598 118.761 120.300 0.098 0.000 2.500 360 Y HA 0.397 4.947 4.550 -0.000 0.000 0.246 360 Y C 1.761 177.793 175.900 0.221 0.000 1.146 360 Y CA -0.081 58.106 58.100 0.146 0.000 1.230 360 Y CB 0.123 38.678 38.460 0.159 0.000 1.214 360 Y HN 0.026 nan 8.280 nan 0.000 0.526 361 A N 0.731 123.739 122.820 0.314 0.000 2.076 361 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 361 A C 1.701 179.561 177.584 0.459 0.000 1.160 361 A CA 2.107 54.377 52.037 0.388 0.000 0.653 361 A CB -0.527 18.576 19.000 0.171 0.000 0.801 361 A HN 0.510 nan 8.150 nan 0.000 0.455 362 D N -1.683 118.884 120.400 0.278 0.000 2.339 362 D HA 0.072 4.712 4.640 -0.000 0.000 0.217 362 D C 1.133 177.419 176.300 -0.023 0.000 1.050 362 D CA 0.546 54.613 54.000 0.112 0.000 0.856 362 D CB 0.111 40.900 40.800 -0.019 0.000 0.922 362 D HN 0.494 nan 8.370 nan 0.000 0.518 363 K N -0.466 120.100 120.400 0.277 0.000 2.625 363 K HA 0.300 4.620 4.320 -0.000 0.000 0.202 363 K C 0.610 177.491 176.600 0.469 0.000 1.412 363 K CA -0.168 56.288 56.287 0.282 0.000 0.989 363 K CB 0.742 33.393 32.500 0.252 0.000 1.682 363 K HN -0.067 nan 8.250 nan 0.000 0.496 364 L N 2.604 124.098 121.223 0.452 0.000 2.417 364 L HA 0.177 4.517 4.340 -0.000 0.000 0.268 364 L C 0.583 177.656 176.870 0.339 0.000 1.158 364 L CA -0.511 54.553 54.840 0.373 0.000 0.819 364 L CB 0.496 42.702 42.059 0.245 0.000 1.112 364 L HN 0.250 nan 8.230 nan 0.000 0.458 365 E N 1.290 121.562 120.200 0.120 0.000 2.398 365 E HA -0.096 4.254 4.350 -0.000 0.000 0.263 365 E C 0.560 177.084 176.600 -0.127 0.000 1.046 365 E CA -0.095 56.073 56.400 -0.385 0.000 0.908 365 E CB 0.742 30.064 29.700 -0.631 0.000 0.963 365 E HN 0.441 nan 8.360 nan 0.000 0.431 366 F N 4.290 124.025 119.950 -0.359 0.000 2.115 366 F HA -0.290 4.237 4.527 -0.000 0.000 0.300 366 F C 1.899 177.679 175.800 -0.033 0.000 1.092 366 F CA 1.569 59.498 58.000 -0.118 0.000 1.245 366 F CB -0.103 38.769 39.000 -0.212 0.000 0.995 366 F HN 0.470 nan 8.300 nan 0.000 0.481 367 M N -0.729 118.756 119.600 -0.192 0.000 2.117 367 M HA -0.224 4.256 4.480 -0.000 0.000 0.262 367 M C 2.291 178.576 176.300 -0.024 0.000 1.065 367 M CA 1.735 56.921 55.300 -0.191 0.000 1.114 367 M CB -1.856 30.670 32.600 -0.124 0.000 1.361 367 M HN 0.348 nan 8.290 nan 0.000 0.408 368 H N -0.749 118.264 119.070 -0.095 0.000 2.457 368 H HA 0.034 4.590 4.556 -0.000 0.000 0.294 368 H C 2.191 177.471 175.328 -0.079 0.000 1.064 368 H CA 0.650 56.654 56.048 -0.075 0.000 1.330 368 H CB 0.246 29.978 29.762 -0.051 0.000 1.395 368 H HN 0.302 nan 8.280 nan 0.000 0.541 369 I N 0.690 121.311 120.570 0.086 0.000 2.286 369 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 369 I C 2.020 178.147 176.117 0.016 0.000 1.104 369 I CA 0.924 62.283 61.300 0.099 0.000 1.397 369 I CB -0.076 38.096 38.000 0.287 0.000 1.072 369 I HN 0.251 nan 8.210 nan 0.000 0.417 370 L N 0.068 121.211 121.223 -0.134 0.000 2.201 370 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 370 L C 2.503 179.366 176.870 -0.012 0.000 1.105 370 L CA 1.217 55.979 54.840 -0.129 0.000 0.775 370 L CB -0.749 41.121 42.059 -0.316 0.000 0.913 370 L HN 0.261 nan 8.230 nan 0.000 0.440 371 T N -1.107 113.439 114.554 -0.013 0.000 2.857 371 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 371 T C 2.035 176.741 174.700 0.010 0.000 1.048 371 T CA 0.705 62.807 62.100 0.004 0.000 1.139 371 T CB -0.049 68.809 68.868 -0.015 0.000 0.874 371 T HN 0.182 nan 8.240 nan 0.000 0.455 372 R N 0.905 121.405 120.500 0.000 0.000 2.096 372 R HA 0.028 4.368 4.340 -0.000 0.000 0.235 372 R C 2.462 178.806 176.300 0.074 0.000 1.127 372 R CA 0.680 56.788 56.100 0.013 0.000 0.968 372 R CB -1.267 29.026 30.300 -0.013 0.000 0.861 372 R HN 0.327 nan 8.270 nan 0.000 0.440 373 V N 2.019 121.985 119.914 0.088 0.000 2.343 373 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 373 V C 1.869 178.064 176.094 0.168 0.000 1.051 373 V CA 1.754 64.128 62.300 0.124 0.000 1.036 373 V CB -0.580 31.305 31.823 0.103 0.000 0.654 373 V HN 0.242 nan 8.190 nan 0.000 0.451 374 N N 0.244 119.031 118.700 0.145 0.000 2.069 374 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 374 N C 1.960 177.538 175.510 0.114 0.000 1.031 374 N CA 1.712 54.843 53.050 0.135 0.000 0.852 374 N CB -0.428 38.109 38.487 0.084 0.000 1.018 374 N HN 0.445 nan 8.380 nan 0.000 0.423 375 R N 1.011 121.561 120.500 0.084 0.000 2.075 375 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 375 R C 2.061 178.417 176.300 0.092 0.000 1.126 375 R CA 1.337 57.477 56.100 0.066 0.000 0.963 375 R CB -0.036 30.285 30.300 0.035 0.000 0.858 375 R HN 0.128 nan 8.270 nan 0.000 0.435 376 K N -0.187 120.288 120.400 0.124 0.000 2.026 376 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 376 K C 1.814 178.577 176.600 0.272 0.000 1.048 376 K CA 1.644 58.027 56.287 0.161 0.000 0.929 376 K CB 0.048 32.658 32.500 0.184 0.000 0.713 376 K HN 0.066 nan 8.250 nan 0.000 0.439 377 V N 1.209 121.303 119.914 0.300 0.000 2.358 377 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 377 V C 2.120 178.384 176.094 0.284 0.000 1.047 377 V CA 1.877 64.390 62.300 0.355 0.000 1.035 377 V CB -0.628 31.364 31.823 0.282 0.000 0.658 377 V HN 0.461 nan 8.190 nan 0.000 0.452 378 A N -0.638 122.291 122.820 0.182 0.000 2.263 378 A HA -0.106 4.214 4.320 -0.000 0.000 0.205 378 A C 1.512 179.133 177.584 0.062 0.000 1.226 378 A CA 0.628 52.733 52.037 0.114 0.000 0.810 378 A CB -0.884 18.163 19.000 0.077 0.000 0.784 378 A HN 0.669 nan 8.150 nan 0.000 0.486 379 E N -1.665 118.455 120.200 -0.135 0.000 2.659 379 E HA -0.260 4.090 4.350 -0.000 0.000 0.272 379 E C -0.444 175.701 176.600 -0.757 0.000 1.307 379 E CA 1.085 57.238 56.400 -0.410 0.000 0.964 379 E CB -0.658 28.747 29.700 -0.492 0.000 0.813 379 E HN 0.785 nan 8.360 nan 0.000 0.488 380 F N -2.042 117.643 119.950 -0.442 0.000 2.654 380 F HA 0.322 4.849 4.527 -0.000 0.000 0.334 380 F C 0.516 175.826 175.800 -0.817 0.000 1.078 380 F CA -1.384 56.086 58.000 -0.882 0.000 0.986 380 F CB 0.755 38.846 39.000 -1.514 0.000 1.362 380 F HN -0.185 nan 8.300 nan 0.000 0.498 381 H N 1.047 120.165 119.070 0.080 0.000 2.897 381 H HA 0.375 4.931 4.556 -0.000 0.000 0.347 381 H C 0.415 175.742 175.328 -0.000 0.000 1.068 381 H CA 0.350 56.409 56.048 0.017 0.000 1.426 381 H CB 0.473 30.249 29.762 0.023 0.000 1.410 381 H HN 0.815 nan 8.280 nan 0.000 0.597 382 A N 3.074 125.395 122.820 -0.832 0.000 2.791 382 A HA -0.194 4.126 4.320 -0.000 0.000 0.292 382 A C 0.033 177.475 177.584 -0.236 0.000 1.487 382 A CA 0.926 52.615 52.037 -0.581 0.000 0.760 382 A CB -1.860 16.796 19.000 -0.574 0.000 1.031 382 A HN 0.545 nan 8.150 nan 0.000 0.503 383 K N 0.212 120.494 120.400 -0.196 0.000 2.098 383 K HA 0.674 4.994 4.320 -0.000 0.000 0.258 383 K C 0.420 177.024 176.600 0.008 0.000 0.973 383 K CA -0.344 55.927 56.287 -0.026 0.000 0.898 383 K CB 0.915 33.493 32.500 0.131 0.000 1.057 383 K HN 0.414 nan 8.250 nan 0.000 0.447 384 K N 1.078 121.565 120.400 0.144 0.000 2.313 384 K HA 0.405 4.725 4.320 -0.000 0.000 0.235 384 K C -0.626 176.178 176.600 0.339 0.000 1.035 384 K CA -0.766 55.641 56.287 0.200 0.000 0.868 384 K CB 1.779 34.340 32.500 0.102 0.000 1.232 384 K HN 0.569 nan 8.250 nan 0.000 0.459 385 Q N 0.715 120.726 119.800 0.351 0.000 2.353 385 Q HA 0.511 4.851 4.340 -0.000 0.000 0.275 385 Q C -1.862 174.249 176.000 0.185 0.000 1.029 385 Q CA -0.747 55.247 55.803 0.318 0.000 0.848 385 Q CB 2.032 31.084 28.738 0.524 0.000 1.390 385 Q HN 0.476 nan 8.270 nan 0.000 0.401 386 I N 4.202 124.810 120.570 0.064 0.000 2.499 386 I HA 0.548 4.718 4.170 -0.000 0.000 0.288 386 I C -2.730 173.389 176.117 0.004 0.000 1.048 386 I CA -2.250 59.070 61.300 0.033 0.000 1.062 386 I CB 2.152 40.132 38.000 -0.034 0.000 1.238 386 I HN 0.529 nan 8.210 nan 0.000 0.426 387 P HA 0.267 nan 4.420 nan 0.000 0.275 387 P C -1.432 175.855 177.300 -0.022 0.000 1.266 387 P CA -0.477 62.597 63.100 -0.042 0.000 0.793 387 P CB 0.582 32.323 31.700 0.068 0.000 1.074 388 C N 2.195 121.483 119.300 -0.021 0.000 2.478 388 C HA 0.531 4.991 4.460 -0.000 0.000 0.334 388 C C -0.555 174.517 174.990 0.136 0.000 1.106 388 C CA -0.591 58.458 59.018 0.051 0.000 1.363 388 C CB -1.532 26.225 27.740 0.029 0.000 1.941 388 C HN 0.387 nan 8.230 nan 0.000 0.436 389 I N 6.864 127.497 120.570 0.105 0.000 2.352 389 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 389 I C 0.232 176.434 176.117 0.142 0.000 1.036 389 I CA 0.124 61.489 61.300 0.109 0.000 1.336 389 I CB 0.883 38.910 38.000 0.045 0.000 1.407 389 I HN 0.350 nan 8.210 nan 0.000 0.497 393 M N 4.394 124.103 119.600 0.182 0.000 2.685 393 M HA 0.448 4.928 4.480 -0.000 0.000 0.355 393 M C -0.616 175.756 176.300 0.120 0.000 1.197 393 M CA 0.098 55.498 55.300 0.167 0.000 0.947 393 M CB 0.503 33.251 32.600 0.247 0.000 1.346 393 M HN 0.532 nan 8.290 nan 0.000 0.516 394 L N -0.642 120.628 121.223 0.079 0.000 2.439 394 L HA 0.208 4.548 4.340 -0.000 0.000 0.269 394 L C 1.142 178.022 176.870 0.017 0.000 1.179 394 L CA 0.086 54.944 54.840 0.030 0.000 0.828 394 L CB 0.744 42.807 42.059 0.006 0.000 1.106 394 L HN 0.138 nan 8.230 nan 0.000 0.467 395 T N 0.601 115.154 114.554 -0.002 0.000 3.014 395 T HA 0.157 4.507 4.350 -0.000 0.000 0.250 395 T C 0.306 174.994 174.700 -0.020 0.000 1.060 395 T CA 0.468 62.566 62.100 -0.004 0.000 1.040 395 T CB 0.184 69.051 68.868 -0.001 0.000 0.971 395 T HN 0.453 nan 8.240 nan 0.000 0.497 396 K N 0.776 121.152 120.400 -0.040 0.000 2.469 396 K HA 0.480 4.800 4.320 -0.000 0.000 0.268 396 K C -1.083 175.460 176.600 -0.095 0.000 1.027 396 K CA -0.854 55.401 56.287 -0.053 0.000 0.893 396 K CB 2.030 34.499 32.500 -0.051 0.000 1.460 396 K HN 0.011 nan 8.250 nan 0.000 0.449 397 E N 0.899 121.029 120.200 -0.116 0.000 2.366 397 E HA 0.195 4.545 4.350 -0.000 0.000 0.266 397 E C -1.122 175.273 176.600 -0.341 0.000 1.051 397 E CA -0.505 55.749 56.400 -0.244 0.000 0.884 397 E CB 0.763 30.322 29.700 -0.236 0.000 1.006 397 E HN 0.134 nan 8.360 nan 0.000 0.417 398 L N 3.836 124.755 121.223 -0.507 0.000 2.333 398 L HA 0.379 4.719 4.340 -0.000 0.000 0.280 398 L C -1.851 174.495 176.870 -0.873 0.000 1.004 398 L CA -0.444 54.062 54.840 -0.556 0.000 0.820 398 L CB 0.555 42.348 42.059 -0.444 0.000 1.247 398 L HN 0.409 nan 8.230 nan 0.000 0.416 399 Y N 4.669 124.631 120.300 -0.563 0.000 2.376 399 Y HA 0.393 4.943 4.550 -0.000 0.000 0.340 399 Y C -0.126 175.353 175.900 -0.701 0.000 0.965 399 Y CA -0.466 57.228 58.100 -0.676 0.000 1.078 399 Y CB 1.473 39.441 38.460 -0.821 0.000 1.193 399 Y HN 0.463 nan 8.280 nan 0.000 0.452 400 F N 3.423 123.327 119.950 -0.077 0.000 2.740 400 F HA 0.163 4.690 4.527 -0.000 0.000 0.294 400 F C -0.370 175.496 175.800 0.109 0.000 1.225 400 F CA -0.759 57.236 58.000 -0.009 0.000 1.426 400 F CB -1.056 37.965 39.000 0.034 0.000 1.021 400 F HN 0.428 nan 8.300 nan 0.000 0.508 401 Y N 0.000 120.398 120.300 0.164 0.000 2.660 401 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 401 Y CA 0.000 58.160 58.100 0.099 0.000 1.940 401 Y CB 0.000 38.517 38.460 0.096 0.000 1.050 401 Y HN 0.000 nan 8.280 nan 0.000 0.758