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 2f8k_1_A DATA FIRST_RESID 440 DATA SEQUENCE SSMNPKSLTD PKLLKNIPMW LKSLRLHKYS DALSGTPWIE LIYLDDETLE DATA SEQUENCE KKGVLALGAR RKLLKAFGIV IDYKERDLID RSAY 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 440 S HA 0.000 nan 4.470 nan 0.000 0.327 440 S C 0.000 174.546 174.600 -0.090 0.000 1.055 440 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 440 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 441 S N 0.429 116.063 115.700 -0.111 0.000 2.603 441 S HA 0.330 4.853 4.470 0.089 0.000 0.220 441 S C 1.042 175.533 174.600 -0.182 0.000 0.967 441 S CA 0.896 59.005 58.200 -0.151 0.000 0.920 441 S CB -0.050 63.047 63.200 -0.172 0.000 0.773 441 S HN 0.473 nan 8.310 nan 0.000 0.529 442 M N 2.822 122.335 119.600 -0.145 0.000 2.723 442 M HA 0.431 4.965 4.480 0.089 0.000 0.270 442 M C -0.406 175.825 176.300 -0.115 0.000 1.282 442 M CA -0.398 54.818 55.300 -0.139 0.000 0.995 442 M CB -0.855 31.677 32.600 -0.114 0.000 1.430 442 M HN 0.270 nan 8.290 nan 0.000 0.477 443 N N -0.844 117.781 118.700 -0.124 0.000 2.321 443 N HA 0.477 5.270 4.740 0.089 0.000 0.299 443 N C -2.126 173.281 175.510 -0.173 0.000 1.048 443 N CA -1.978 50.997 53.050 -0.125 0.000 0.836 443 N CB 1.941 40.368 38.487 -0.100 0.000 1.269 443 N HN -0.150 nan 8.380 nan 0.000 0.486 444 P HA -0.267 nan 4.420 nan 0.000 0.218 444 P C 1.029 178.092 177.300 -0.395 0.000 1.152 444 P CA 2.146 64.956 63.100 -0.483 0.000 0.857 444 P CB 0.022 31.173 31.700 -0.914 0.000 0.787 445 K N 0.191 120.452 120.400 -0.232 0.000 2.057 445 K HA -0.140 4.233 4.320 0.089 0.000 0.207 445 K C 2.412 178.963 176.600 -0.081 0.000 1.049 445 K CA 2.167 58.395 56.287 -0.099 0.000 0.931 445 K CB -1.640 30.837 32.500 -0.038 0.000 0.714 445 K HN 0.254 nan 8.250 nan 0.000 0.440 446 S N -0.083 115.558 115.700 -0.098 0.000 2.377 446 S HA 0.023 4.546 4.470 0.089 0.000 0.223 446 S C 2.094 176.644 174.600 -0.084 0.000 1.030 446 S CA 0.962 59.107 58.200 -0.091 0.000 0.970 446 S CB -0.240 62.892 63.200 -0.112 0.000 0.830 446 S HN 0.468 nan 8.310 nan 0.000 0.473 447 L N 1.276 122.445 121.223 -0.090 0.000 2.275 447 L HA 0.010 4.403 4.340 0.089 0.000 0.215 447 L C 2.034 178.995 176.870 0.152 0.000 1.119 447 L CA 1.465 56.327 54.840 0.037 0.000 0.790 447 L CB -0.487 41.600 42.059 0.046 0.000 0.919 447 L HN 0.527 nan 8.230 nan 0.000 0.443 448 T N -5.326 109.216 114.554 -0.019 0.000 3.176 448 T HA 0.081 4.484 4.350 0.089 0.000 0.263 448 T C 0.252 174.894 174.700 -0.098 0.000 1.021 448 T CA -0.573 61.474 62.100 -0.089 0.000 0.905 448 T CB -0.273 68.568 68.868 -0.046 0.000 1.057 448 T HN -0.022 nan 8.240 nan 0.000 0.558 449 D N 2.821 123.193 120.400 -0.047 0.000 2.450 449 D HA 0.160 4.853 4.640 0.089 0.000 0.247 449 D C -1.394 174.853 176.300 -0.088 0.000 1.162 449 D CA -2.026 51.949 54.000 -0.042 0.000 0.879 449 D CB 1.479 42.270 40.800 -0.015 0.000 1.163 449 D HN 0.031 nan 8.370 nan 0.000 0.472 450 P HA -0.141 nan 4.420 nan 0.000 0.217 450 P C 1.142 178.394 177.300 -0.080 0.000 1.150 450 P CA 1.146 64.168 63.100 -0.130 0.000 0.832 450 P CB 0.199 31.866 31.700 -0.055 0.000 0.787 451 K N -0.521 119.861 120.400 -0.029 0.000 2.074 451 K HA -0.132 4.241 4.320 0.089 0.000 0.209 451 K C 1.998 178.609 176.600 0.018 0.000 1.048 451 K CA 1.297 57.584 56.287 0.001 0.000 0.926 451 K CB -0.615 31.889 32.500 0.008 0.000 0.713 451 K HN 0.180 nan 8.250 nan 0.000 0.444 452 L N 0.464 121.707 121.223 0.034 0.000 2.095 452 L HA -0.107 4.286 4.340 0.089 0.000 0.204 452 L C 2.294 179.232 176.870 0.114 0.000 1.080 452 L CA 0.563 55.480 54.840 0.128 0.000 0.759 452 L CB -0.260 41.921 42.059 0.203 0.000 0.914 452 L HN 0.190 nan 8.230 nan 0.000 0.439 453 L N -0.067 121.110 121.223 -0.077 0.000 2.127 453 L HA -0.237 4.157 4.340 0.089 0.000 0.211 453 L C 2.116 178.905 176.870 -0.135 0.000 1.089 453 L CA 1.417 56.031 54.840 -0.376 0.000 0.757 453 L CB -0.341 41.136 42.059 -0.971 0.000 0.899 453 L HN 0.232 nan 8.230 nan 0.000 0.434 454 K N -0.421 119.958 120.400 -0.036 0.000 2.444 454 K HA 0.010 4.383 4.320 0.089 0.000 0.193 454 K C 0.291 176.933 176.600 0.070 0.000 1.024 454 K CA 0.008 56.337 56.287 0.069 0.000 1.077 454 K CB 0.105 32.640 32.500 0.059 0.000 0.833 454 K HN 0.072 nan 8.250 nan 0.000 0.517 455 N N 1.145 119.889 118.700 0.073 0.000 2.710 455 N HA 0.071 4.865 4.740 0.089 0.000 0.244 455 N C 0.465 176.056 175.510 0.135 0.000 1.321 455 N CA -0.119 52.984 53.050 0.089 0.000 0.758 455 N CB 0.376 38.909 38.487 0.077 0.000 1.284 455 N HN -0.151 nan 8.380 nan 0.000 0.530 456 I N 1.870 122.516 120.570 0.125 0.000 2.208 456 I HA -0.093 4.131 4.170 0.089 0.000 0.245 456 I C -0.741 175.526 176.117 0.249 0.000 1.097 456 I CA 0.949 62.358 61.300 0.182 0.000 1.363 456 I CB -1.905 36.156 38.000 0.102 0.000 1.051 456 I HN 0.348 nan 8.210 nan 0.000 0.413 457 P HA -0.175 nan 4.420 nan 0.000 0.216 457 P C 2.023 179.423 177.300 0.167 0.000 1.153 457 P CA 1.496 64.696 63.100 0.167 0.000 0.858 457 P CB -0.087 31.681 31.700 0.114 0.000 0.789 458 M N -3.208 116.481 119.600 0.148 0.000 2.200 458 M HA -0.071 4.462 4.480 0.089 0.000 0.265 458 M C 2.003 178.392 176.300 0.149 0.000 1.066 458 M CA 1.175 56.541 55.300 0.110 0.000 1.127 458 M CB -1.757 30.892 32.600 0.081 0.000 1.379 458 M HN 0.046 nan 8.290 nan 0.000 0.420 459 W N 1.234 122.551 121.300 0.027 0.000 2.358 459 W HA -0.182 4.565 4.660 0.145 0.000 0.303 459 W C 1.949 178.501 176.519 0.054 0.000 1.208 459 W CA 1.464 58.826 57.345 0.028 0.000 1.274 459 W CB -0.313 29.171 29.460 0.039 0.000 1.138 459 W HN 0.102 nan 8.180 nan 0.000 0.515 460 L N 0.647 122.091 121.223 0.368 0.000 2.056 460 L HA -0.216 4.178 4.340 0.089 0.000 0.207 460 L C 2.486 179.429 176.870 0.121 0.000 1.078 460 L CA 1.719 56.704 54.840 0.241 0.000 0.749 460 L CB -1.061 41.202 42.059 0.339 0.000 0.901 460 L HN -0.112 nan 8.230 nan 0.000 0.433 461 K N 0.723 121.187 120.400 0.107 0.000 2.103 461 K HA -0.198 4.175 4.320 0.089 0.000 0.207 461 K C 2.234 178.791 176.600 -0.072 0.000 1.048 461 K CA 1.965 58.244 56.287 -0.013 0.000 0.930 461 K CB -0.371 32.066 32.500 -0.105 0.000 0.716 461 K HN 0.373 nan 8.250 nan 0.000 0.444 462 S N -0.161 115.475 115.700 -0.108 0.000 2.423 462 S HA -0.071 4.452 4.470 0.089 0.000 0.231 462 S C 1.702 176.191 174.600 -0.184 0.000 1.014 462 S CA 0.956 59.061 58.200 -0.159 0.000 0.965 462 S CB -0.355 62.724 63.200 -0.203 0.000 0.785 462 S HN 0.336 nan 8.310 nan 0.000 0.495 463 L N 0.347 121.441 121.223 -0.215 0.000 2.611 463 L HA 0.367 4.761 4.340 0.089 0.000 0.229 463 L C 0.760 177.594 176.870 -0.059 0.000 1.137 463 L CA -0.195 54.525 54.840 -0.200 0.000 0.901 463 L CB -0.364 41.498 42.059 -0.329 0.000 1.098 463 L HN 0.222 nan 8.230 nan 0.000 0.456 464 R N -0.274 120.244 120.500 0.031 0.000 3.641 464 R HA -0.184 4.210 4.340 0.089 0.000 0.286 464 R C 0.329 176.729 176.300 0.166 0.000 1.153 464 R CA 0.409 56.614 56.100 0.174 0.000 0.775 464 R CB -1.905 28.445 30.300 0.084 0.000 1.215 464 R HN 0.347 nan 8.270 nan 0.000 0.474 465 L N 0.237 121.565 121.223 0.176 0.000 3.014 465 L HA 0.136 4.530 4.340 0.089 0.000 0.263 465 L C 1.993 178.917 176.870 0.090 0.000 1.207 465 L CA -0.438 54.474 54.840 0.120 0.000 1.017 465 L CB 0.064 42.225 42.059 0.171 0.000 1.360 465 L HN 0.335 nan 8.230 nan 0.000 0.560 466 H N 0.817 119.903 119.070 0.028 0.000 2.489 466 H HA -0.190 4.419 4.556 0.087 0.000 0.295 466 H C 1.610 176.912 175.328 -0.044 0.000 1.082 466 H CA 1.262 57.324 56.048 0.023 0.000 1.295 466 H CB -0.427 29.338 29.762 0.005 0.000 1.380 466 H HN 0.514 nan 8.280 nan 0.000 0.548 467 K N 0.662 120.746 120.400 -0.527 0.000 2.360 467 K HA -0.162 4.212 4.320 0.089 0.000 0.201 467 K C 0.527 176.831 176.600 -0.493 0.000 1.046 467 K CA 1.209 57.182 56.287 -0.523 0.000 0.945 467 K CB -0.339 31.749 32.500 -0.685 0.000 0.750 467 K HN 0.264 nan 8.250 nan 0.000 0.464 468 Y N 1.220 121.512 120.300 -0.013 0.000 2.470 468 Y HA 0.161 4.765 4.550 0.090 0.000 0.284 468 Y C 2.330 178.273 175.900 0.071 0.000 1.188 468 Y CA -0.253 57.868 58.100 0.034 0.000 1.269 468 Y CB 0.258 38.747 38.460 0.048 0.000 1.094 468 Y HN 0.186 nan 8.280 nan 0.000 0.518 469 S N 0.179 115.966 115.700 0.145 0.000 2.383 469 S HA -0.180 4.344 4.470 0.089 0.000 0.227 469 S C 1.743 176.415 174.600 0.120 0.000 1.026 469 S CA 1.820 60.110 58.200 0.150 0.000 0.981 469 S CB -0.103 63.178 63.200 0.135 0.000 0.818 469 S HN 0.411 nan 8.310 nan 0.000 0.472 470 D N 1.302 121.756 120.400 0.090 0.000 2.144 470 D HA 0.031 4.724 4.640 0.089 0.000 0.199 470 D C 2.157 178.510 176.300 0.088 0.000 0.984 470 D CA 1.300 55.344 54.000 0.074 0.000 0.834 470 D CB -0.534 40.297 40.800 0.051 0.000 0.955 470 D HN 0.519 nan 8.370 nan 0.000 0.465 471 A N -0.146 122.747 122.820 0.122 0.000 1.968 471 A HA 0.001 4.375 4.320 0.089 0.000 0.217 471 A C 2.171 179.823 177.584 0.112 0.000 1.169 471 A CA 0.778 52.889 52.037 0.124 0.000 0.638 471 A CB -0.191 18.917 19.000 0.180 0.000 0.812 471 A HN 0.224 nan 8.150 nan 0.000 0.446 472 L N -0.706 120.598 121.223 0.135 0.000 2.672 472 L HA 0.033 4.426 4.340 0.089 0.000 0.236 472 L C 2.378 179.306 176.870 0.095 0.000 1.092 472 L CA 0.870 55.785 54.840 0.126 0.000 0.887 472 L CB 0.142 42.314 42.059 0.187 0.000 1.168 472 L HN 0.473 nan 8.230 nan 0.000 0.502 473 S N -0.290 115.467 115.700 0.095 0.000 2.515 473 S HA -0.048 4.476 4.470 0.089 0.000 0.231 473 S C 1.811 176.439 174.600 0.046 0.000 0.987 473 S CA 0.792 59.039 58.200 0.078 0.000 0.936 473 S CB -0.345 62.906 63.200 0.085 0.000 0.766 473 S HN 0.371 nan 8.310 nan 0.000 0.528 474 G N 0.916 109.738 108.800 0.037 0.000 2.744 474 G HA2 0.172 4.185 3.960 0.089 0.000 0.211 474 G HA3 0.172 4.185 3.960 0.089 0.000 0.211 474 G C 0.273 175.171 174.900 -0.003 0.000 1.143 474 G CA 0.312 45.423 45.100 0.018 0.000 0.788 474 G HN 0.529 nan 8.290 nan 0.000 0.534 475 T N 3.103 117.652 114.554 -0.009 0.000 2.767 475 T HA 0.466 4.869 4.350 0.089 0.000 0.284 475 T C -2.459 172.199 174.700 -0.069 0.000 0.973 475 T CA -1.225 60.848 62.100 -0.045 0.000 0.996 475 T CB 2.295 71.133 68.868 -0.050 0.000 0.927 475 T HN -0.037 nan 8.240 nan 0.000 0.456 476 P HA 0.037 nan 4.420 nan 0.000 0.272 476 P C 1.337 178.509 177.300 -0.213 0.000 1.223 476 P CA -0.727 62.289 63.100 -0.141 0.000 0.784 476 P CB 0.764 32.346 31.700 -0.198 0.000 0.923 477 W N 3.408 124.571 121.300 -0.229 0.000 2.321 477 W HA -0.174 4.564 4.660 0.129 0.000 0.306 477 W C 1.374 177.712 176.519 -0.303 0.000 1.217 477 W CA 0.641 57.775 57.345 -0.351 0.000 1.257 477 W CB -1.586 27.632 29.460 -0.404 0.000 1.145 477 W HN 0.194 nan 8.180 nan 0.000 0.509 478 I N 1.570 121.447 120.570 -1.155 0.000 2.567 478 I HA -0.268 3.955 4.170 0.089 0.000 0.257 478 I C 2.376 178.300 176.117 -0.322 0.000 1.184 478 I CA 1.809 62.494 61.300 -1.025 0.000 1.451 478 I CB -0.063 37.212 38.000 -1.208 0.000 1.089 478 I HN 0.036 nan 8.210 nan 0.000 0.441 479 E N -0.382 119.649 120.200 -0.283 0.000 2.166 479 E HA -0.122 4.281 4.350 0.089 0.000 0.192 479 E C 1.935 178.434 176.600 -0.169 0.000 0.967 479 E CA 0.376 56.693 56.400 -0.138 0.000 0.840 479 E CB -0.040 29.572 29.700 -0.146 0.000 0.795 479 E HN 0.270 nan 8.360 nan 0.000 0.470 480 L N 2.195 123.252 121.223 -0.276 0.000 2.043 480 L HA -0.166 4.227 4.340 0.089 0.000 0.212 480 L C 2.196 178.527 176.870 -0.899 0.000 1.075 480 L CA 1.592 56.179 54.840 -0.421 0.000 0.752 480 L CB -0.438 41.390 42.059 -0.385 0.000 0.891 480 L HN 0.217 nan 8.230 nan 0.000 0.432 481 I N -4.675 115.371 120.570 -0.873 0.000 3.001 481 I HA -0.170 4.053 4.170 0.089 0.000 0.268 481 I C 1.241 176.866 176.117 -0.820 0.000 1.267 481 I CA 1.031 61.605 61.300 -1.210 0.000 1.472 481 I CB -0.609 37.019 38.000 -0.621 0.000 1.089 481 I HN 0.143 nan 8.210 nan 0.000 0.468 482 Y N 1.709 121.795 120.300 -0.357 0.000 2.458 482 Y HA 0.435 4.901 4.550 -0.140 0.000 0.256 482 Y C 1.014 176.859 175.900 -0.092 0.000 1.159 482 Y CA -0.570 57.440 58.100 -0.150 0.000 1.261 482 Y CB 0.027 38.419 38.460 -0.114 0.000 1.119 482 Y HN 0.049 nan 8.280 nan 0.000 0.524 483 L N 1.544 122.754 121.223 -0.023 0.000 2.467 483 L HA 0.108 4.501 4.340 0.089 0.000 0.270 483 L C 0.150 177.113 176.870 0.155 0.000 1.205 483 L CA -0.301 54.579 54.840 0.067 0.000 0.828 483 L CB 0.332 42.430 42.059 0.065 0.000 1.101 483 L HN 0.226 nan 8.230 nan 0.000 0.479 484 D N -0.619 119.852 120.400 0.118 0.000 2.437 484 D HA 0.072 4.765 4.640 0.089 0.000 0.259 484 D C 0.409 176.762 176.300 0.090 0.000 1.118 484 D CA -0.661 53.405 54.000 0.111 0.000 1.017 484 D CB 0.730 41.577 40.800 0.077 0.000 1.120 484 D HN 0.583 nan 8.370 nan 0.000 0.541 485 D N -0.768 119.669 120.400 0.061 0.000 2.116 485 D HA -0.280 4.414 4.640 0.089 0.000 0.193 485 D C 1.602 177.913 176.300 0.019 0.000 0.998 485 D CA 1.895 55.911 54.000 0.027 0.000 0.836 485 D CB 0.086 40.893 40.800 0.013 0.000 0.951 485 D HN 0.615 nan 8.370 nan 0.000 0.449 486 E N -1.132 119.081 120.200 0.023 0.000 2.051 486 E HA -0.188 4.216 4.350 0.089 0.000 0.192 486 E C 1.760 178.371 176.600 0.018 0.000 0.991 486 E CA 1.730 58.140 56.400 0.017 0.000 0.799 486 E CB -0.042 29.669 29.700 0.018 0.000 0.748 486 E HN 0.316 nan 8.360 nan 0.000 0.449 487 T N 1.637 116.209 114.554 0.029 0.000 2.777 487 T HA -0.093 4.311 4.350 0.089 0.000 0.266 487 T C 1.961 176.679 174.700 0.031 0.000 1.040 487 T CA 0.974 63.092 62.100 0.030 0.000 1.141 487 T CB -0.209 68.682 68.868 0.038 0.000 0.868 487 T HN 0.153 nan 8.240 nan 0.000 0.444 488 L N 0.747 121.994 121.223 0.039 0.000 2.042 488 L HA -0.166 4.227 4.340 0.089 0.000 0.210 488 L C 2.824 179.681 176.870 -0.022 0.000 1.076 488 L CA 1.655 56.507 54.840 0.020 0.000 0.749 488 L CB -0.500 41.567 42.059 0.013 0.000 0.893 488 L HN 0.387 nan 8.230 nan 0.000 0.432 489 E N 0.626 120.814 120.200 -0.020 0.000 2.072 489 E HA -0.231 4.173 4.350 0.089 0.000 0.190 489 E C 2.452 179.051 176.600 -0.001 0.000 0.982 489 E CA 1.558 57.944 56.400 -0.023 0.000 0.803 489 E CB 0.074 29.764 29.700 -0.016 0.000 0.755 489 E HN 0.362 nan 8.360 nan 0.000 0.453 490 K N 1.642 122.046 120.400 0.008 0.000 2.074 490 K HA -0.202 4.172 4.320 0.089 0.000 0.209 490 K C 1.906 178.518 176.600 0.021 0.000 1.048 490 K CA 1.926 58.221 56.287 0.014 0.000 0.926 490 K CB -0.819 31.690 32.500 0.015 0.000 0.713 490 K HN 0.138 nan 8.250 nan 0.000 0.444 491 K N -1.829 118.585 120.400 0.023 0.000 2.362 491 K HA 0.044 4.418 4.320 0.089 0.000 0.200 491 K C 1.142 177.772 176.600 0.052 0.000 1.046 491 K CA 0.677 56.986 56.287 0.036 0.000 0.952 491 K CB 0.163 32.687 32.500 0.041 0.000 0.753 491 K HN 0.652 nan 8.250 nan 0.000 0.466 492 G N 0.491 109.316 108.800 0.042 0.000 2.198 492 G HA2 -0.169 3.845 3.960 0.089 0.000 0.156 492 G HA3 -0.169 3.845 3.960 0.089 0.000 0.156 492 G C -0.079 174.874 174.900 0.087 0.000 1.012 492 G CA -0.425 44.723 45.100 0.081 0.000 0.692 492 G HN 0.054 nan 8.290 nan 0.000 0.492 493 V N 2.709 122.567 119.914 -0.094 0.000 2.276 493 V HA 0.321 4.495 4.120 0.089 0.000 0.249 493 V C 1.770 177.752 176.094 -0.186 0.000 1.160 493 V CA 0.109 62.157 62.300 -0.421 0.000 1.042 493 V CB 0.405 31.888 31.823 -0.567 0.000 1.224 493 V HN 0.355 nan 8.190 nan 0.000 0.496 494 L N 2.747 123.960 121.223 -0.017 0.000 2.341 494 L HA 0.265 4.658 4.340 0.089 0.000 0.214 494 L C 1.556 178.435 176.870 0.015 0.000 1.115 494 L CA 0.501 55.355 54.840 0.025 0.000 0.820 494 L CB -0.025 42.080 42.059 0.076 0.000 0.944 494 L HN 0.642 nan 8.230 nan 0.000 0.452 495 A N 0.248 123.084 122.820 0.027 0.000 2.309 495 A HA 0.256 4.629 4.320 0.089 0.000 0.290 495 A C 0.847 178.412 177.584 -0.032 0.000 1.206 495 A CA -0.401 51.651 52.037 0.026 0.000 0.850 495 A CB 0.755 19.808 19.000 0.089 0.000 1.118 495 A HN 0.197 nan 8.150 nan 0.000 0.523 496 L N 4.038 125.246 121.223 -0.024 0.000 2.042 496 L HA -0.061 4.332 4.340 0.089 0.000 0.210 496 L C 2.186 179.031 176.870 -0.042 0.000 1.076 496 L CA 2.928 57.747 54.840 -0.035 0.000 0.749 496 L CB -0.653 41.393 42.059 -0.021 0.000 0.893 496 L HN 0.716 nan 8.230 nan 0.000 0.432 497 G N -1.145 107.639 108.800 -0.027 0.000 2.450 497 G HA2 -0.258 3.755 3.960 0.089 0.000 0.220 497 G HA3 -0.258 3.755 3.960 0.089 0.000 0.220 497 G C 1.562 176.436 174.900 -0.043 0.000 1.130 497 G CA 0.806 45.890 45.100 -0.028 0.000 0.760 497 G HN 0.666 nan 8.290 nan 0.000 0.557 498 A N 0.619 123.412 122.820 -0.045 0.000 1.897 498 A HA 0.102 4.476 4.320 0.089 0.000 0.215 498 A C 2.431 179.917 177.584 -0.163 0.000 1.181 498 A CA 1.291 53.282 52.037 -0.076 0.000 0.620 498 A CB -0.307 18.653 19.000 -0.067 0.000 0.821 498 A HN 0.323 nan 8.150 nan 0.000 0.443 499 R N -0.600 119.798 120.500 -0.170 0.000 2.096 499 R HA -0.068 4.326 4.340 0.089 0.000 0.235 499 R C 2.420 178.635 176.300 -0.142 0.000 1.127 499 R CA 1.398 57.400 56.100 -0.164 0.000 0.968 499 R CB -0.268 29.961 30.300 -0.118 0.000 0.861 499 R HN 0.476 nan 8.270 nan 0.000 0.440 500 R N 0.586 121.023 120.500 -0.104 0.000 2.081 500 R HA -0.128 4.266 4.340 0.089 0.000 0.235 500 R C 2.307 178.538 176.300 -0.115 0.000 1.131 500 R CA 1.351 57.398 56.100 -0.088 0.000 0.960 500 R CB -0.160 30.104 30.300 -0.059 0.000 0.856 500 R HN 0.123 nan 8.270 nan 0.000 0.436 501 K N 1.087 121.413 120.400 -0.122 0.000 2.057 501 K HA -0.095 4.278 4.320 0.089 0.000 0.206 501 K C 2.096 178.565 176.600 -0.217 0.000 1.050 501 K CA 0.984 57.190 56.287 -0.135 0.000 0.935 501 K CB -0.039 32.398 32.500 -0.105 0.000 0.715 501 K HN 0.081 nan 8.250 nan 0.000 0.439 502 L N 0.737 121.781 121.223 -0.298 0.000 2.013 502 L HA -0.238 4.155 4.340 0.089 0.000 0.212 502 L C 2.326 178.649 176.870 -0.912 0.000 1.073 502 L CA 0.845 55.318 54.840 -0.612 0.000 0.753 502 L CB -0.433 41.269 42.059 -0.594 0.000 0.890 502 L HN 0.253 nan 8.230 nan 0.000 0.432 503 L N -0.145 120.785 121.223 -0.489 0.000 2.201 503 L HA -0.184 4.209 4.340 0.089 0.000 0.212 503 L C 2.442 179.256 176.870 -0.094 0.000 1.105 503 L CA 1.568 56.269 54.840 -0.231 0.000 0.775 503 L CB -1.006 41.011 42.059 -0.069 0.000 0.913 503 L HN 0.246 nan 8.230 nan 0.000 0.440 504 K N -0.489 119.840 120.400 -0.118 0.000 2.007 504 K HA -0.098 4.275 4.320 0.089 0.000 0.206 504 K C 2.114 178.708 176.600 -0.010 0.000 1.047 504 K CA 1.198 57.456 56.287 -0.047 0.000 0.937 504 K CB -0.014 32.449 32.500 -0.061 0.000 0.718 504 K HN 0.192 nan 8.250 nan 0.000 0.438 505 A N 0.925 123.718 122.820 -0.044 0.000 1.908 505 A HA -0.157 4.217 4.320 0.089 0.000 0.218 505 A C 1.938 179.711 177.584 0.314 0.000 1.181 505 A CA 1.383 53.471 52.037 0.086 0.000 0.627 505 A CB -0.815 18.212 19.000 0.045 0.000 0.818 505 A HN 0.350 nan 8.150 nan 0.000 0.445 506 F N 0.309 120.360 119.950 0.168 0.000 2.095 506 F HA -0.098 4.524 4.527 0.158 0.000 0.298 506 F C 2.703 178.503 175.800 -0.001 0.000 1.104 506 F CA 0.658 58.700 58.000 0.070 0.000 1.232 506 F CB -1.533 37.471 39.000 0.006 0.000 0.987 506 F HN 0.277 nan 8.300 nan 0.000 0.475 507 G N -0.312 108.616 108.800 0.214 0.000 2.448 507 G HA2 -0.190 3.824 3.960 0.089 0.000 0.219 507 G HA3 -0.190 3.824 3.960 0.089 0.000 0.219 507 G C 1.882 176.838 174.900 0.093 0.000 1.127 507 G CA 0.710 45.877 45.100 0.111 0.000 0.766 507 G HN 0.346 nan 8.290 nan 0.000 0.552 508 I N 0.230 120.856 120.570 0.094 0.000 2.202 508 I HA -0.135 4.089 4.170 0.089 0.000 0.242 508 I C 2.780 178.937 176.117 0.066 0.000 1.091 508 I CA 0.518 61.849 61.300 0.052 0.000 1.368 508 I CB -0.159 37.842 38.000 0.002 0.000 1.058 508 I HN 0.024 nan 8.210 nan 0.000 0.410 509 V N 1.115 121.091 119.914 0.104 0.000 2.287 509 V HA -0.312 3.861 4.120 0.089 0.000 0.248 509 V C 2.310 178.479 176.094 0.125 0.000 1.053 509 V CA 2.019 64.381 62.300 0.102 0.000 1.027 509 V CB -0.553 31.336 31.823 0.110 0.000 0.646 509 V HN 0.325 nan 8.190 nan 0.000 0.447 510 I N 0.168 120.774 120.570 0.061 0.000 2.091 510 I HA -0.299 3.925 4.170 0.089 0.000 0.239 510 I C 2.415 178.618 176.117 0.143 0.000 1.061 510 I CA 1.979 63.304 61.300 0.041 0.000 1.317 510 I CB -0.684 37.275 38.000 -0.069 0.000 1.031 510 I HN 0.332 nan 8.210 nan 0.000 0.401 511 D N 0.124 120.613 120.400 0.149 0.000 2.116 511 D HA -0.236 4.458 4.640 0.089 0.000 0.193 511 D C 2.108 178.562 176.300 0.257 0.000 0.998 511 D CA 1.709 55.818 54.000 0.181 0.000 0.836 511 D CB -0.415 40.486 40.800 0.169 0.000 0.951 511 D HN 0.332 nan 8.370 nan 0.000 0.449 512 Y N 1.071 121.412 120.300 0.069 0.000 2.293 512 Y HA -0.135 4.457 4.550 0.071 0.000 0.291 512 Y C 2.397 178.360 175.900 0.105 0.000 1.137 512 Y CA 0.861 59.002 58.100 0.070 0.000 1.202 512 Y CB -0.229 38.259 38.460 0.046 0.000 0.990 512 Y HN -0.072 nan 8.280 nan 0.000 0.537 513 K N 0.484 121.049 120.400 0.275 0.000 2.025 513 K HA -0.176 4.197 4.320 0.089 0.000 0.207 513 K C 1.841 178.571 176.600 0.215 0.000 1.049 513 K CA 1.822 58.283 56.287 0.291 0.000 0.933 513 K CB -0.153 32.562 32.500 0.358 0.000 0.714 513 K HN 0.277 nan 8.250 nan 0.000 0.438 514 E N 0.154 120.462 120.200 0.181 0.000 2.118 514 E HA -0.169 4.235 4.350 0.089 0.000 0.195 514 E C 1.771 178.418 176.600 0.079 0.000 0.992 514 E CA 1.124 57.603 56.400 0.131 0.000 0.804 514 E CB 0.045 29.820 29.700 0.125 0.000 0.741 514 E HN 0.281 nan 8.360 nan 0.000 0.458 515 R N 0.679 121.209 120.500 0.051 0.000 2.320 515 R HA -0.003 4.390 4.340 0.089 0.000 0.211 515 R C -0.312 175.963 176.300 -0.041 0.000 0.931 515 R CA 0.184 56.273 56.100 -0.018 0.000 1.071 515 R CB 0.196 30.444 30.300 -0.087 0.000 1.025 515 R HN 0.066 nan 8.270 nan 0.000 0.495 516 D N 0.485 120.893 120.400 0.013 0.000 2.723 516 D HA -0.182 4.511 4.640 0.089 0.000 0.236 516 D C -0.190 176.101 176.300 -0.016 0.000 1.138 516 D CA 0.875 54.888 54.000 0.022 0.000 0.676 516 D CB -0.941 39.858 40.800 -0.002 0.000 1.069 516 D HN 0.338 nan 8.370 nan 0.000 0.430 517 L N 0.117 121.306 121.223 -0.058 0.000 3.168 517 L HA 0.356 4.750 4.340 0.089 0.000 0.277 517 L C 0.597 177.480 176.870 0.022 0.000 1.245 517 L CA -0.078 54.655 54.840 -0.179 0.000 1.035 517 L CB 0.502 42.138 42.059 -0.705 0.000 1.399 517 L HN -0.005 nan 8.230 nan 0.000 0.580 518 I N -0.321 120.340 120.570 0.152 0.000 2.377 518 I HA 0.175 4.398 4.170 0.089 0.000 0.293 518 I C 0.037 176.281 176.117 0.211 0.000 0.987 518 I CA -0.606 60.797 61.300 0.172 0.000 1.185 518 I CB 1.967 40.037 38.000 0.117 0.000 1.341 518 I HN -0.004 nan 8.210 nan 0.000 0.455 519 D N 3.969 124.448 120.400 0.133 0.000 2.449 519 D HA -0.030 4.664 4.640 0.089 0.000 0.236 519 D C 1.414 177.869 176.300 0.258 0.000 1.149 519 D CA 0.235 54.320 54.000 0.141 0.000 0.878 519 D CB 0.985 41.833 40.800 0.081 0.000 1.198 519 D HN 0.404 nan 8.370 nan 0.000 0.446 520 R N 1.353 121.991 120.500 0.231 0.000 2.159 520 R HA -0.158 4.235 4.340 0.089 0.000 0.237 520 R C 1.652 178.143 176.300 0.319 0.000 1.131 520 R CA 1.498 57.771 56.100 0.289 0.000 0.982 520 R CB -0.218 30.150 30.300 0.114 0.000 0.868 520 R HN 0.587 nan 8.270 nan 0.000 0.453 521 S N -1.000 114.813 115.700 0.188 0.000 2.603 521 S HA 0.034 4.558 4.470 0.089 0.000 0.229 521 S C 1.533 176.207 174.600 0.123 0.000 0.972 521 S CA 0.606 58.887 58.200 0.135 0.000 0.935 521 S CB 0.460 63.708 63.200 0.080 0.000 0.769 521 S HN 0.396 nan 8.310 nan 0.000 0.536 522 A N -0.432 122.468 122.820 0.132 0.000 2.147 522 A HA 0.429 4.803 4.320 0.089 0.000 0.211 522 A C 0.392 178.061 177.584 0.143 0.000 1.160 522 A CA -0.148 51.886 52.037 -0.005 0.000 0.781 522 A CB -0.195 18.627 19.000 -0.296 0.000 0.842 522 A HN 0.545 nan 8.150 nan 0.000 0.475 523 Y N 0.000 120.463 120.300 0.271 0.000 2.660 523 Y HA 0.000 4.601 4.550 0.084 0.000 0.201 523 Y CA 0.000 58.247 58.100 0.244 0.000 1.940 523 Y CB 0.000 38.565 38.460 0.175 0.000 1.050 523 Y HN 0.000 nan 8.280 nan 0.000 0.758