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 1ku3_1_A DATA FIRST_RESID 368 DATA SEQUENCE ELEKALSKLS EREAMVLKMR KGLIDGREHT LEEVGAYFGV TRERIRQIEN DATA SEQUENCE KALRKLKYHE S 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 368 E HA 0.000 nan 4.350 nan 0.000 0.291 368 E C 0.000 176.604 176.600 0.007 0.000 1.382 368 E CA 0.000 56.406 56.400 0.009 0.000 0.976 368 E CB 0.000 29.707 29.700 0.013 0.000 0.812 369 L N -1.362 119.864 121.223 0.005 0.000 4.142 369 L HA 0.013 4.354 4.340 0.002 0.000 0.053 369 L C 1.884 178.752 176.870 -0.002 0.000 3.897 369 L CA 5.360 60.201 54.840 0.001 0.000 1.100 369 L CB -2.047 40.012 42.059 0.000 0.000 3.275 369 L HN 2.218 nan 8.230 nan 0.000 0.858 370 E N -2.544 117.652 120.200 -0.006 0.000 3.176 370 E HA 0.841 5.192 4.350 0.002 0.000 0.127 370 E C 1.846 178.434 176.600 -0.020 0.000 0.963 370 E CA 1.730 58.120 56.400 -0.016 0.000 0.818 370 E CB -0.567 29.119 29.700 -0.023 0.000 2.051 370 E HN 2.672 nan 8.360 nan 0.000 0.408 371 K N -2.221 118.154 120.400 -0.040 0.000 3.349 371 K HA 0.057 4.378 4.320 0.002 0.000 0.310 371 K C 1.106 177.665 176.600 -0.067 0.000 1.267 371 K CA 3.259 59.516 56.287 -0.050 0.000 0.920 371 K CB -2.683 29.808 32.500 -0.015 0.000 1.240 371 K HN 2.315 nan 8.250 nan 0.000 0.453 372 A N -2.363 120.416 122.820 -0.067 0.000 1.475 372 A HA 0.419 4.740 4.320 0.002 0.000 0.201 372 A C 1.704 179.279 177.584 -0.015 0.000 1.981 372 A CA 0.584 52.606 52.037 -0.025 0.000 1.612 372 A CB -0.003 19.045 19.000 0.079 0.000 1.532 372 A HN 0.665 nan 8.150 nan 0.000 0.294 373 L N 0.923 122.141 121.223 -0.009 0.000 2.465 373 L HA 0.006 4.347 4.340 0.002 0.000 0.224 373 L C 2.457 179.311 176.870 -0.027 0.000 1.145 373 L CA 1.413 56.248 54.840 -0.007 0.000 0.834 373 L CB -0.060 41.998 42.059 -0.002 0.000 0.944 373 L HN 0.526 nan 8.230 nan 0.000 0.451 374 S N -0.201 115.469 115.700 -0.050 0.000 2.414 374 S HA -0.065 4.406 4.470 0.002 0.000 0.227 374 S C 1.985 176.538 174.600 -0.078 0.000 1.022 374 S CA 0.764 58.928 58.200 -0.061 0.000 0.958 374 S CB 0.105 63.262 63.200 -0.072 0.000 0.797 374 S HN 0.221 nan 8.310 nan 0.000 0.493 375 K N 1.034 121.365 120.400 -0.116 0.000 2.366 375 K HA 0.191 4.512 4.320 0.002 0.000 0.198 375 K C 0.480 177.056 176.600 -0.039 0.000 1.044 375 K CA 0.066 56.285 56.287 -0.112 0.000 0.973 375 K CB -0.366 32.001 32.500 -0.221 0.000 0.767 375 K HN 0.441 nan 8.250 nan 0.000 0.475 376 L N 2.316 123.524 121.223 -0.025 0.000 2.426 376 L HA 0.011 4.352 4.340 0.002 0.000 0.271 376 L C 1.138 177.992 176.870 -0.027 0.000 1.169 376 L CA -0.242 54.589 54.840 -0.014 0.000 0.836 376 L CB 0.740 42.794 42.059 -0.008 0.000 1.112 376 L HN 0.086 nan 8.230 nan 0.000 0.465 377 S N 1.679 117.360 115.700 -0.031 0.000 2.626 377 S HA 0.115 4.586 4.470 0.002 0.000 0.257 377 S C 0.868 175.442 174.600 -0.045 0.000 1.288 377 S CA -0.690 57.487 58.200 -0.039 0.000 0.980 377 S CB 1.044 64.217 63.200 -0.045 0.000 0.975 377 S HN 0.573 nan 8.310 nan 0.000 0.577 378 E N 0.810 120.980 120.200 -0.050 0.000 2.072 378 E HA -0.045 4.306 4.350 0.002 0.000 0.190 378 E C 2.258 178.806 176.600 -0.087 0.000 0.982 378 E CA 0.981 57.349 56.400 -0.053 0.000 0.803 378 E CB -0.367 29.306 29.700 -0.045 0.000 0.755 378 E HN 0.605 nan 8.360 nan 0.000 0.453 379 R N 0.744 121.174 120.500 -0.116 0.000 2.075 379 R HA -0.099 4.242 4.340 0.002 0.000 0.232 379 R C 2.323 178.531 176.300 -0.154 0.000 1.126 379 R CA 1.284 57.270 56.100 -0.189 0.000 0.963 379 R CB -0.140 30.046 30.300 -0.189 0.000 0.858 379 R HN 0.270 nan 8.270 nan 0.000 0.435 380 E N 0.486 120.628 120.200 -0.095 0.000 2.051 380 E HA -0.182 4.170 4.350 0.002 0.000 0.192 380 E C 2.057 178.628 176.600 -0.048 0.000 0.991 380 E CA 1.252 57.613 56.400 -0.064 0.000 0.799 380 E CB -0.159 29.517 29.700 -0.040 0.000 0.748 380 E HN 0.344 nan 8.360 nan 0.000 0.449 381 A N 1.048 123.843 122.820 -0.041 0.000 1.933 381 A HA -0.194 4.127 4.320 0.002 0.000 0.218 381 A C 2.131 179.702 177.584 -0.023 0.000 1.175 381 A CA 1.494 53.516 52.037 -0.024 0.000 0.628 381 A CB -0.432 18.556 19.000 -0.019 0.000 0.814 381 A HN 0.221 nan 8.150 nan 0.000 0.444 382 M N -0.762 118.815 119.600 -0.039 0.000 2.156 382 M HA -0.073 4.408 4.480 0.002 0.000 0.264 382 M C 1.912 178.209 176.300 -0.005 0.000 1.067 382 M CA 1.419 56.711 55.300 -0.014 0.000 1.131 382 M CB -0.096 32.490 32.600 -0.022 0.000 1.368 382 M HN 0.181 nan 8.290 nan 0.000 0.416 383 V N 0.575 120.459 119.914 -0.050 0.000 2.343 383 V HA -0.288 3.833 4.120 0.002 0.000 0.247 383 V C 2.322 178.415 176.094 -0.002 0.000 1.051 383 V CA 1.635 63.928 62.300 -0.011 0.000 1.036 383 V CB -0.672 31.121 31.823 -0.050 0.000 0.654 383 V HN 0.511 nan 8.190 nan 0.000 0.451 384 L N -0.491 120.726 121.223 -0.009 0.000 1.994 384 L HA -0.212 4.130 4.340 0.002 0.000 0.208 384 L C 2.684 179.559 176.870 0.008 0.000 1.071 384 L CA 1.886 56.727 54.840 0.003 0.000 0.745 384 L CB -0.495 41.566 42.059 0.003 0.000 0.892 384 L HN 0.315 nan 8.230 nan 0.000 0.431 385 K N -0.641 119.760 120.400 0.002 0.000 2.063 385 K HA -0.249 4.072 4.320 0.002 0.000 0.208 385 K C 2.058 178.660 176.600 0.004 0.000 1.048 385 K CA 1.641 57.932 56.287 0.006 0.000 0.928 385 K CB -0.177 32.325 32.500 0.004 0.000 0.713 385 K HN 0.273 nan 8.250 nan 0.000 0.442 386 M N 0.634 120.209 119.600 -0.042 0.000 2.099 386 M HA -0.154 4.327 4.480 0.002 0.000 0.262 386 M C 2.116 178.441 176.300 0.041 0.000 1.067 386 M CA 1.421 56.648 55.300 -0.121 0.000 1.124 386 M CB 0.101 32.481 32.600 -0.367 0.000 1.353 386 M HN -0.008 nan 8.290 nan 0.000 0.410 387 R N 0.647 121.165 120.500 0.030 0.000 2.091 387 R HA -0.102 4.240 4.340 0.002 0.000 0.238 387 R C 1.639 177.985 176.300 0.078 0.000 1.136 387 R CA 1.151 57.295 56.100 0.075 0.000 0.959 387 R CB -0.558 29.768 30.300 0.043 0.000 0.856 387 R HN 0.350 nan 8.270 nan 0.000 0.437 388 K N -0.654 119.779 120.400 0.055 0.000 2.444 388 K HA 0.120 4.442 4.320 0.002 0.000 0.193 388 K C 0.991 177.616 176.600 0.042 0.000 1.024 388 K CA 0.671 56.982 56.287 0.040 0.000 1.077 388 K CB 0.274 32.791 32.500 0.027 0.000 0.833 388 K HN 0.428 nan 8.250 nan 0.000 0.517 389 G N 1.169 110.011 108.800 0.070 0.000 2.143 389 G HA2 -0.237 3.724 3.960 0.002 0.000 0.249 389 G HA3 -0.237 3.724 3.960 0.002 0.000 0.249 389 G C 0.571 175.499 174.900 0.047 0.000 0.981 389 G CA 0.058 45.194 45.100 0.059 0.000 0.665 389 G HN 0.221 nan 8.290 nan 0.000 0.528 390 L N -0.061 121.187 121.223 0.041 0.000 2.478 390 L HA 0.376 4.717 4.340 0.002 0.000 0.223 390 L C 2.622 179.510 176.870 0.030 0.000 1.140 390 L CA 1.016 55.873 54.840 0.029 0.000 0.842 390 L CB -0.340 41.732 42.059 0.021 0.000 0.953 390 L HN 0.520 nan 8.230 nan 0.000 0.452 391 I N -0.269 120.324 120.570 0.038 0.000 2.522 391 I HA -0.104 4.068 4.170 0.002 0.000 0.240 391 I C 0.853 177.000 176.117 0.050 0.000 1.078 391 I CA 0.918 62.239 61.300 0.035 0.000 1.422 391 I CB 0.067 38.073 38.000 0.010 0.000 1.188 391 I HN 0.287 nan 8.210 nan 0.000 0.442 392 D N -0.139 120.309 120.400 0.079 0.000 2.538 392 D HA 0.219 4.860 4.640 0.002 0.000 0.231 392 D C 1.118 177.449 176.300 0.052 0.000 1.229 392 D CA 0.113 54.158 54.000 0.075 0.000 0.828 392 D CB 0.415 41.283 40.800 0.114 0.000 1.035 392 D HN 0.336 nan 8.370 nan 0.000 0.495 393 G N 0.784 109.608 108.800 0.041 0.000 2.166 393 G HA2 -0.376 3.585 3.960 0.002 0.000 0.260 393 G HA3 -0.376 3.585 3.960 0.002 0.000 0.260 393 G C 0.271 175.170 174.900 -0.001 0.000 0.986 393 G CA 0.395 45.506 45.100 0.019 0.000 0.683 393 G HN 0.657 nan 8.290 nan 0.000 0.527 394 R N 0.301 120.796 120.500 -0.009 0.000 2.621 394 R HA 0.498 4.839 4.340 0.002 0.000 0.292 394 R C -0.351 175.870 176.300 -0.132 0.000 0.969 394 R CA -0.770 55.273 56.100 -0.095 0.000 0.887 394 R CB 1.127 31.325 30.300 -0.171 0.000 1.180 394 R HN 0.303 nan 8.270 nan 0.000 0.450 395 E N 3.122 123.249 120.200 -0.122 0.000 2.338 395 E HA 0.117 4.469 4.350 0.002 0.000 0.272 395 E C -0.654 175.835 176.600 -0.184 0.000 1.029 395 E CA -0.165 56.194 56.400 -0.069 0.000 0.872 395 E CB 0.916 30.597 29.700 -0.030 0.000 1.015 395 E HN 0.439 nan 8.360 nan 0.000 0.417 396 H N 1.189 120.249 119.070 -0.017 0.000 2.472 396 H HA 0.168 4.726 4.556 0.003 0.000 0.338 396 H C 0.309 175.634 175.328 -0.006 0.000 1.133 396 H CA -0.585 55.453 56.048 -0.016 0.000 1.216 396 H CB 1.715 31.451 29.762 -0.042 0.000 1.497 396 H HN 0.556 nan 8.280 nan 0.000 0.500 397 T N -0.514 114.103 114.554 0.105 0.000 2.766 397 T HA 0.133 4.484 4.350 0.002 0.000 0.295 397 T C 1.812 176.560 174.700 0.079 0.000 1.024 397 T CA -0.774 61.367 62.100 0.069 0.000 1.018 397 T CB 0.710 69.607 68.868 0.048 0.000 1.002 397 T HN 0.452 nan 8.240 nan 0.000 0.532 398 L N 0.197 121.455 121.223 0.058 0.000 2.083 398 L HA -0.090 4.252 4.340 0.002 0.000 0.209 398 L C 2.865 179.773 176.870 0.064 0.000 1.083 398 L CA 1.501 56.375 54.840 0.057 0.000 0.752 398 L CB -0.612 41.473 42.059 0.044 0.000 0.899 398 L HN 0.730 nan 8.230 nan 0.000 0.433 399 E N 0.033 120.268 120.200 0.059 0.000 2.072 399 E HA -0.183 4.169 4.350 0.002 0.000 0.191 399 E C 2.078 178.722 176.600 0.072 0.000 0.985 399 E CA 0.921 57.356 56.400 0.058 0.000 0.801 399 E CB -0.035 29.693 29.700 0.046 0.000 0.750 399 E HN 0.438 nan 8.360 nan 0.000 0.452 400 E N 0.089 120.341 120.200 0.087 0.000 2.077 400 E HA -0.148 4.204 4.350 0.002 0.000 0.193 400 E C 2.051 178.708 176.600 0.094 0.000 0.989 400 E CA 1.270 57.739 56.400 0.115 0.000 0.800 400 E CB 0.027 29.841 29.700 0.189 0.000 0.746 400 E HN 0.088 nan 8.360 nan 0.000 0.452 401 V N 0.724 120.677 119.914 0.064 0.000 2.453 401 V HA -0.142 3.979 4.120 0.002 0.000 0.247 401 V C 2.317 178.499 176.094 0.147 0.000 1.048 401 V CA 1.832 64.147 62.300 0.025 0.000 1.049 401 V CB -0.845 31.004 31.823 0.043 0.000 0.672 401 V HN 0.385 nan 8.190 nan 0.000 0.457 402 G N -0.100 108.780 108.800 0.133 0.000 2.421 402 G HA2 -0.194 3.767 3.960 0.002 0.000 0.216 402 G HA3 -0.194 3.767 3.960 0.002 0.000 0.216 402 G C 1.744 176.724 174.900 0.134 0.000 1.171 402 G CA 0.993 46.180 45.100 0.145 0.000 0.775 402 G HN 0.594 nan 8.290 nan 0.000 0.543 403 A N -0.363 122.513 122.820 0.095 0.000 1.969 403 A HA 0.025 4.347 4.320 0.002 0.000 0.218 403 A C 2.147 179.756 177.584 0.041 0.000 1.169 403 A CA 1.553 53.627 52.037 0.062 0.000 0.635 403 A CB -0.572 18.455 19.000 0.044 0.000 0.810 403 A HN 0.454 nan 8.150 nan 0.000 0.445 404 Y N -0.622 119.595 120.300 -0.138 0.000 2.097 404 Y HA -0.205 4.347 4.550 0.003 0.000 0.282 404 Y C 1.586 177.254 175.900 -0.388 0.000 1.152 404 Y CA 2.158 60.056 58.100 -0.337 0.000 1.136 404 Y CB -0.286 37.835 38.460 -0.565 0.000 0.975 404 Y HN 0.290 nan 8.280 nan 0.000 0.498 405 F N -0.469 119.631 119.950 0.250 0.000 2.749 405 F HA 0.316 4.843 4.527 -0.000 0.000 0.300 405 F C 1.661 177.499 175.800 0.062 0.000 1.103 405 F CA 0.574 58.663 58.000 0.148 0.000 1.342 405 F CB -0.038 39.042 39.000 0.133 0.000 1.098 405 F HN 0.099 nan 8.300 nan 0.000 0.586 406 G N 1.490 110.402 108.800 0.185 0.000 2.291 406 G HA2 -0.037 3.924 3.960 0.002 0.000 0.271 406 G HA3 -0.037 3.924 3.960 0.002 0.000 0.271 406 G C -0.305 174.662 174.900 0.111 0.000 1.099 406 G CA 0.089 45.257 45.100 0.112 0.000 0.919 406 G HN 0.628 nan 8.290 nan 0.000 0.496 407 V N -3.296 116.694 119.914 0.126 0.000 3.160 407 V HA 0.964 5.085 4.120 0.002 0.000 0.310 407 V C 0.649 176.789 176.094 0.077 0.000 1.181 407 V CA -0.099 62.257 62.300 0.092 0.000 1.047 407 V CB 1.551 33.430 31.823 0.093 0.000 1.068 407 V HN 1.392 nan 8.190 nan 0.000 0.441 408 T N -0.854 113.732 114.554 0.054 0.000 2.860 408 T HA 0.272 4.623 4.350 0.002 0.000 0.299 408 T C 1.049 175.778 174.700 0.049 0.000 1.045 408 T CA 0.594 62.721 62.100 0.045 0.000 1.071 408 T CB 0.848 69.734 68.868 0.031 0.000 0.985 408 T HN 1.053 nan 8.240 nan 0.000 0.537 409 R N 0.636 121.162 120.500 0.043 0.000 2.083 409 R HA -0.158 4.183 4.340 0.002 0.000 0.237 409 R C 1.976 178.297 176.300 0.035 0.000 1.137 409 R CA 1.965 58.091 56.100 0.042 0.000 0.951 409 R CB -0.390 29.931 30.300 0.035 0.000 0.851 409 R HN 0.793 nan 8.270 nan 0.000 0.434 410 E N 0.072 120.288 120.200 0.027 0.000 2.110 410 E HA -0.205 4.147 4.350 0.002 0.000 0.193 410 E C 1.919 178.530 176.600 0.018 0.000 0.988 410 E CA 1.400 57.813 56.400 0.021 0.000 0.804 410 E CB -0.201 29.509 29.700 0.016 0.000 0.745 410 E HN 0.253 nan 8.360 nan 0.000 0.458 411 R N 0.667 121.179 120.500 0.021 0.000 2.096 411 R HA -0.063 4.278 4.340 0.002 0.000 0.235 411 R C 1.824 178.132 176.300 0.013 0.000 1.127 411 R CA 1.150 57.258 56.100 0.015 0.000 0.968 411 R CB -0.388 29.923 30.300 0.018 0.000 0.861 411 R HN 0.112 nan 8.270 nan 0.000 0.440 412 I N 0.728 121.315 120.570 0.029 0.000 2.315 412 I HA -0.158 4.013 4.170 0.002 0.000 0.248 412 I C 2.432 178.560 176.117 0.020 0.000 1.117 412 I CA 1.331 62.650 61.300 0.031 0.000 1.404 412 I CB -1.028 37.009 38.000 0.061 0.000 1.071 412 I HN 0.322 nan 8.210 nan 0.000 0.419 413 R N 0.777 121.290 120.500 0.021 0.000 2.081 413 R HA -0.214 4.127 4.340 0.002 0.000 0.235 413 R C 2.308 178.613 176.300 0.009 0.000 1.131 413 R CA 1.537 57.646 56.100 0.016 0.000 0.960 413 R CB -0.148 30.162 30.300 0.017 0.000 0.856 413 R HN 0.368 nan 8.270 nan 0.000 0.436 414 Q N 0.195 119.998 119.800 0.005 0.000 2.084 414 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 414 Q C 2.065 178.061 176.000 -0.007 0.000 0.978 414 Q CA 1.801 57.604 55.803 -0.001 0.000 0.844 414 Q CB -0.005 28.732 28.738 -0.002 0.000 0.898 414 Q HN 0.439 nan 8.270 nan 0.000 0.426 415 I N 0.261 120.824 120.570 -0.012 0.000 2.315 415 I HA -0.247 3.924 4.170 0.002 0.000 0.248 415 I C 2.386 178.493 176.117 -0.016 0.000 1.117 415 I CA 1.230 62.516 61.300 -0.024 0.000 1.404 415 I CB -0.292 37.681 38.000 -0.044 0.000 1.071 415 I HN 0.353 nan 8.210 nan 0.000 0.419 416 E N 1.263 121.459 120.200 -0.006 0.000 2.072 416 E HA -0.227 4.124 4.350 0.002 0.000 0.191 416 E C 1.915 178.518 176.600 0.004 0.000 0.985 416 E CA 1.259 57.660 56.400 0.001 0.000 0.801 416 E CB 0.095 29.801 29.700 0.010 0.000 0.750 416 E HN 0.400 nan 8.360 nan 0.000 0.452 417 N N 0.893 119.596 118.700 0.004 0.000 2.166 417 N HA -0.178 4.563 4.740 0.002 0.000 0.186 417 N C 1.624 177.137 175.510 0.005 0.000 1.019 417 N CA 1.152 54.206 53.050 0.006 0.000 0.856 417 N CB -0.233 38.257 38.487 0.005 0.000 0.993 417 N HN 0.209 nan 8.380 nan 0.000 0.426 418 K N 0.764 121.164 120.400 -0.001 0.000 2.103 418 K HA 0.057 4.378 4.320 0.002 0.000 0.204 418 K C 1.918 178.520 176.600 0.002 0.000 1.052 418 K CA 1.033 57.318 56.287 -0.004 0.000 0.945 418 K CB -0.038 32.454 32.500 -0.013 0.000 0.722 418 K HN 0.066 nan 8.250 nan 0.000 0.443 419 A N 1.312 124.133 122.820 0.002 0.000 1.902 419 A HA -0.107 4.214 4.320 0.002 0.000 0.217 419 A C 2.094 179.693 177.584 0.025 0.000 1.181 419 A CA 1.265 53.308 52.037 0.010 0.000 0.623 419 A CB -0.628 18.373 19.000 0.002 0.000 0.818 419 A HN 0.320 nan 8.150 nan 0.000 0.443 420 L N -1.096 120.140 121.223 0.022 0.000 2.093 420 L HA -0.172 4.169 4.340 0.002 0.000 0.208 420 L C 2.858 179.749 176.870 0.036 0.000 1.085 420 L CA 1.273 56.130 54.840 0.028 0.000 0.755 420 L CB -0.454 41.617 42.059 0.021 0.000 0.904 420 L HN 0.363 nan 8.230 nan 0.000 0.435 421 R N 0.191 120.709 120.500 0.030 0.000 2.092 421 R HA -0.140 4.201 4.340 0.002 0.000 0.231 421 R C 2.257 178.591 176.300 0.057 0.000 1.119 421 R CA 1.104 57.226 56.100 0.036 0.000 0.970 421 R CB -0.181 30.131 30.300 0.021 0.000 0.864 421 R HN 0.351 nan 8.270 nan 0.000 0.440 422 K N 0.587 121.019 120.400 0.053 0.000 2.148 422 K HA -0.058 4.263 4.320 0.002 0.000 0.204 422 K C 2.063 178.767 176.600 0.174 0.000 1.050 422 K CA 0.947 57.288 56.287 0.090 0.000 0.942 422 K CB -0.025 32.525 32.500 0.083 0.000 0.724 422 K HN 0.147 nan 8.250 nan 0.000 0.446 423 L N 1.010 122.308 121.223 0.125 0.000 2.109 423 L HA -0.139 4.202 4.340 0.002 0.000 0.207 423 L C 2.581 179.516 176.870 0.108 0.000 1.086 423 L CA 1.083 55.998 54.840 0.126 0.000 0.760 423 L CB -0.333 41.772 42.059 0.076 0.000 0.910 423 L HN 0.176 nan 8.230 nan 0.000 0.437 424 K N -0.170 120.277 120.400 0.079 0.000 2.057 424 K HA -0.257 4.064 4.320 0.002 0.000 0.207 424 K C 2.279 178.897 176.600 0.031 0.000 1.049 424 K CA 1.515 57.830 56.287 0.047 0.000 0.931 424 K CB -0.250 32.272 32.500 0.036 0.000 0.714 424 K HN 0.147 nan 8.250 nan 0.000 0.440 425 Y N 0.902 121.143 120.300 -0.099 0.000 2.114 425 Y HA -0.238 4.313 4.550 0.001 0.000 0.284 425 Y C 1.908 177.650 175.900 -0.262 0.000 1.143 425 Y CA 1.846 59.815 58.100 -0.218 0.000 1.135 425 Y CB -0.040 38.206 38.460 -0.355 0.000 0.980 425 Y HN 0.234 nan 8.280 nan 0.000 0.499 426 H N -0.351 118.855 119.070 0.227 0.000 2.553 426 H HA 0.098 4.655 4.556 0.002 0.000 0.269 426 H C 1.899 177.245 175.328 0.031 0.000 1.011 426 H CA 1.036 57.163 56.048 0.132 0.000 1.150 426 H CB -0.200 29.654 29.762 0.154 0.000 1.339 426 H HN 0.722 nan 8.280 nan 0.000 0.604 427 E N 0.867 121.104 120.200 0.062 0.000 2.452 427 E HA 0.203 4.555 4.350 0.002 0.000 0.197 427 E C 1.552 178.138 176.600 -0.024 0.000 1.022 427 E CA 0.543 56.960 56.400 0.029 0.000 0.890 427 E CB -0.039 29.674 29.700 0.022 0.000 0.918 427 E HN 0.579 nan 8.360 nan 0.000 0.496 428 S N 0.000 115.647 115.700 -0.089 0.000 2.498 428 S HA 0.000 4.471 4.470 0.002 0.000 0.327 428 S CA 0.000 58.122 58.200 -0.130 0.000 1.107 428 S CB 0.000 63.053 63.200 -0.246 0.000 0.593 428 S HN 0.000 nan 8.310 nan 0.000 0.517