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 1i8f_1_B DATA FIRST_RESID 9 DATA SEQUENCE FATLGATLQD SIGKQVLVKL RDSHEIRGIL RSFDQHVNLL LEDAEEIIDG DATA SEQUENCE NVYKRGTMVV RGENVLFISP VP 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 9 F HA 0.000 nan 4.527 nan 0.000 0.000 9 F C 0.000 175.813 175.800 0.021 0.000 0.000 9 F CA 0.000 58.021 58.000 0.035 0.000 0.000 9 F CB 0.000 39.025 39.000 0.042 0.000 0.000 10 A N -0.045 122.891 122.820 0.192 0.000 2.169 10 A HA 0.122 4.442 4.320 -0.000 0.000 0.212 10 A C 1.774 179.385 177.584 0.045 0.000 1.153 10 A CA 1.910 54.026 52.037 0.130 0.000 0.756 10 A CB -0.772 18.286 19.000 0.097 0.000 0.813 10 A HN 0.451 nan 8.150 nan 0.000 0.471 11 T N -2.869 111.684 114.554 -0.002 0.000 3.234 11 T HA 0.213 4.563 4.350 -0.000 0.000 0.235 11 T C 1.745 176.393 174.700 -0.085 0.000 0.971 11 T CA 0.760 62.840 62.100 -0.033 0.000 1.292 11 T CB -0.494 68.359 68.868 -0.025 0.000 0.994 11 T HN 0.137 nan 8.240 nan 0.000 0.412 12 L N 0.978 122.117 121.223 -0.139 0.000 2.221 12 L HA 0.375 4.715 4.340 -0.000 0.000 0.202 12 L C 3.153 179.815 176.870 -0.347 0.000 1.074 12 L CA 0.861 55.576 54.840 -0.209 0.000 0.795 12 L CB -1.028 40.916 42.059 -0.192 0.000 0.960 12 L HN 0.510 nan 8.230 nan 0.000 0.458 13 G N 0.519 109.023 108.800 -0.494 0.000 2.514 13 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 13 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 13 G C 1.773 176.404 174.900 -0.449 0.000 1.198 13 G CA 1.170 45.735 45.100 -0.891 0.000 0.780 13 G HN 0.430 nan 8.290 nan 0.000 0.565 14 A N -0.121 122.633 122.820 -0.110 0.000 1.892 14 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 14 A C 2.546 180.144 177.584 0.022 0.000 1.188 14 A CA 2.742 54.864 52.037 0.142 0.000 0.631 14 A CB -1.140 17.959 19.000 0.165 0.000 0.822 14 A HN 0.339 nan 8.150 nan 0.000 0.447 15 T N 0.001 114.516 114.554 -0.066 0.000 2.746 15 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 15 T C 1.737 176.354 174.700 -0.140 0.000 1.039 15 T CA 1.541 63.594 62.100 -0.079 0.000 1.142 15 T CB -0.305 68.512 68.868 -0.085 0.000 0.866 15 T HN 0.222 nan 8.240 nan 0.000 0.444 16 L N 0.992 122.024 121.223 -0.318 0.000 2.056 16 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 16 L C 2.647 179.402 176.870 -0.191 0.000 1.078 16 L CA 1.568 56.083 54.840 -0.542 0.000 0.749 16 L CB -0.836 40.360 42.059 -1.438 0.000 0.901 16 L HN 0.250 nan 8.230 nan 0.000 0.433 17 Q N -0.559 119.256 119.800 0.026 0.000 2.124 17 Q HA -0.264 4.075 4.340 -0.000 0.000 0.202 17 Q C 1.563 177.667 176.000 0.173 0.000 0.977 17 Q CA 1.860 57.854 55.803 0.319 0.000 0.850 17 Q CB -0.011 28.955 28.738 0.379 0.000 0.901 17 Q HN 0.516 nan 8.270 nan 0.000 0.429 18 D N -1.191 119.265 120.400 0.094 0.000 2.363 18 D HA -0.016 4.624 4.640 -0.000 0.000 0.220 18 D C 0.933 177.262 176.300 0.048 0.000 0.994 18 D CA 0.589 54.630 54.000 0.068 0.000 0.890 18 D CB 0.239 41.069 40.800 0.049 0.000 0.906 18 D HN 0.062 nan 8.370 nan 0.000 0.530 19 S N -0.334 115.387 115.700 0.036 0.000 2.540 19 S HA 0.165 4.634 4.470 -0.000 0.000 0.218 19 S C 0.533 175.168 174.600 0.058 0.000 0.977 19 S CA -0.467 57.750 58.200 0.028 0.000 0.918 19 S CB 0.350 63.544 63.200 -0.011 0.000 0.806 19 S HN 0.229 nan 8.310 nan 0.000 0.496 20 I N 2.354 122.985 120.570 0.101 0.000 2.752 20 I HA 0.055 4.225 4.170 -0.000 0.000 0.289 20 I C 1.657 177.815 176.117 0.069 0.000 1.197 20 I CA 1.238 62.605 61.300 0.111 0.000 1.432 20 I CB -0.743 37.338 38.000 0.135 0.000 1.359 20 I HN 0.468 nan 8.210 nan 0.000 0.571 21 G N 6.015 114.849 108.800 0.057 0.000 2.199 21 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 21 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 21 G C 0.397 175.317 174.900 0.034 0.000 0.982 21 G CA -0.120 45.004 45.100 0.041 0.000 0.632 21 G HN 0.568 nan 8.290 nan 0.000 0.529 22 K N -0.031 120.390 120.400 0.035 0.000 2.166 22 K HA 0.598 4.917 4.320 -0.000 0.000 0.245 22 K C 0.028 176.644 176.600 0.027 0.000 0.967 22 K CA -0.931 55.373 56.287 0.028 0.000 0.863 22 K CB 1.292 33.807 32.500 0.025 0.000 1.107 22 K HN 0.101 nan 8.250 nan 0.000 0.436 23 Q N 1.880 121.694 119.800 0.024 0.000 2.297 23 Q HA 0.160 4.500 4.340 -0.000 0.000 0.267 23 Q C -0.943 175.073 176.000 0.027 0.000 1.006 23 Q CA -0.251 55.566 55.803 0.024 0.000 0.896 23 Q CB 0.621 29.373 28.738 0.023 0.000 1.186 23 Q HN 0.462 nan 8.270 nan 0.000 0.392 24 V N 2.495 122.426 119.914 0.028 0.000 2.864 24 V HA 0.696 4.816 4.120 -0.000 0.000 0.314 24 V C -1.052 175.067 176.094 0.043 0.000 1.073 24 V CA -1.367 60.954 62.300 0.034 0.000 0.956 24 V CB 1.690 33.527 31.823 0.023 0.000 1.023 24 V HN 0.751 nan 8.190 nan 0.000 0.435 25 L N 4.116 125.383 121.223 0.074 0.000 2.295 25 L HA 0.834 5.173 4.340 -0.000 0.000 0.285 25 L C -0.566 176.342 176.870 0.064 0.000 1.035 25 L CA -0.003 54.889 54.840 0.088 0.000 0.806 25 L CB 1.492 43.648 42.059 0.163 0.000 1.214 25 L HN 0.652 nan 8.230 nan 0.000 0.426 26 V N 5.160 125.044 119.914 -0.049 0.000 2.577 26 V HA 0.527 4.647 4.120 -0.000 0.000 0.303 26 V C -0.293 175.608 176.094 -0.322 0.000 1.042 26 V CA -0.829 61.364 62.300 -0.178 0.000 0.872 26 V CB 1.693 33.452 31.823 -0.107 0.000 0.998 26 V HN 0.712 nan 8.190 nan 0.000 0.423 27 K N 4.596 124.592 120.400 -0.672 0.000 2.207 27 K HA 0.807 5.127 4.320 -0.000 0.000 0.255 27 K C -1.263 175.113 176.600 -0.373 0.000 0.941 27 K CA -0.645 55.308 56.287 -0.556 0.000 0.825 27 K CB 2.321 34.333 32.500 -0.814 0.000 1.119 27 K HN 0.480 nan 8.250 nan 0.000 0.430 28 L N 1.603 122.724 121.223 -0.170 0.000 2.256 28 L HA 0.562 4.902 4.340 -0.000 0.000 0.261 28 L C 0.321 177.180 176.870 -0.019 0.000 1.022 28 L CA -1.491 53.299 54.840 -0.084 0.000 0.828 28 L CB 1.141 43.178 42.059 -0.038 0.000 1.374 28 L HN 0.410 nan 8.230 nan 0.000 0.436 29 R N 0.604 121.105 120.500 0.001 0.000 2.811 29 R HA 0.012 4.352 4.340 -0.000 0.000 0.265 29 R C -0.384 175.974 176.300 0.098 0.000 1.026 29 R CA 0.162 56.279 56.100 0.027 0.000 1.142 29 R CB -0.257 30.055 30.300 0.020 0.000 1.027 29 R HN 0.684 nan 8.270 nan 0.000 0.465 30 D N -0.227 120.206 120.400 0.055 0.000 2.981 30 D HA -0.161 4.479 4.640 -0.000 0.000 0.223 30 D C -0.592 175.643 176.300 -0.108 0.000 1.151 30 D CA 1.288 55.309 54.000 0.035 0.000 0.827 30 D CB -1.290 39.596 40.800 0.143 0.000 1.101 30 D HN 0.589 nan 8.370 nan 0.000 0.426 31 S N -1.586 114.058 115.700 -0.093 0.000 3.586 31 S HA -0.247 4.223 4.470 -0.000 0.000 0.309 31 S C 0.212 174.657 174.600 -0.258 0.000 1.195 31 S CA 0.689 58.792 58.200 -0.162 0.000 0.895 31 S CB -1.142 61.956 63.200 -0.170 0.000 0.983 31 S HN 0.574 nan 8.310 nan 0.000 0.563 32 H N 1.333 120.361 119.070 -0.070 0.000 2.525 32 H HA 0.515 5.070 4.556 -0.000 0.000 0.339 32 H C 0.413 175.685 175.328 -0.093 0.000 1.109 32 H CA 0.038 56.041 56.048 -0.076 0.000 1.352 32 H CB 0.951 30.665 29.762 -0.079 0.000 1.461 32 H HN 0.490 nan 8.280 nan 0.000 0.533 33 E N 3.490 123.703 120.200 0.023 0.000 2.224 33 E HA 0.448 4.798 4.350 -0.000 0.000 0.265 33 E C -1.218 175.388 176.600 0.010 0.000 0.878 33 E CA -0.530 55.861 56.400 -0.015 0.000 0.759 33 E CB 1.257 30.952 29.700 -0.007 0.000 1.164 33 E HN 0.486 nan 8.360 nan 0.000 0.414 34 I N 3.338 123.899 120.570 -0.014 0.000 2.730 34 I HA 0.511 4.681 4.170 -0.000 0.000 0.298 34 I C -0.457 175.661 176.117 0.003 0.000 1.089 34 I CA -0.833 60.467 61.300 -0.000 0.000 1.041 34 I CB 2.241 40.231 38.000 -0.017 0.000 1.235 34 I HN 0.400 nan 8.210 nan 0.000 0.423 35 R N 2.750 123.261 120.500 0.018 0.000 2.686 35 R HA 0.862 5.202 4.340 -0.000 0.000 0.283 35 R C -0.688 175.624 176.300 0.020 0.000 0.978 35 R CA -0.943 55.170 56.100 0.022 0.000 0.897 35 R CB 2.519 32.838 30.300 0.031 0.000 1.192 35 R HN 0.869 nan 8.270 nan 0.000 0.457 36 G N 1.652 110.463 108.800 0.019 0.000 2.523 36 G HA2 0.323 4.282 3.960 -0.000 0.000 0.291 36 G HA3 0.323 4.282 3.960 -0.000 0.000 0.291 36 G C -1.500 173.412 174.900 0.020 0.000 1.450 36 G CA -0.716 44.395 45.100 0.018 0.000 0.790 36 G HN 0.253 nan 8.290 nan 0.000 0.496 37 I N 1.108 121.691 120.570 0.021 0.000 2.352 37 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 37 I C 0.213 176.349 176.117 0.031 0.000 1.036 37 I CA -0.705 60.610 61.300 0.025 0.000 1.336 37 I CB 1.089 39.103 38.000 0.024 0.000 1.407 37 I HN 0.379 nan 8.210 nan 0.000 0.497 38 L N 8.437 129.682 121.223 0.038 0.000 2.485 38 L HA 0.108 4.448 4.340 -0.000 0.000 0.279 38 L C 1.297 178.210 176.870 0.072 0.000 1.124 38 L CA 0.605 55.479 54.840 0.056 0.000 0.888 38 L CB 0.369 42.464 42.059 0.059 0.000 1.217 38 L HN 0.531 nan 8.230 nan 0.000 0.464 39 R N 1.337 121.877 120.500 0.066 0.000 2.146 39 R HA 0.406 4.746 4.340 -0.000 0.000 0.206 39 R C 0.380 176.718 176.300 0.064 0.000 1.049 39 R CA 0.748 56.881 56.100 0.055 0.000 1.029 39 R CB -0.239 30.080 30.300 0.030 0.000 0.949 39 R HN 0.809 nan 8.270 nan 0.000 0.471 40 S N -0.946 114.804 115.700 0.083 0.000 2.615 40 S HA 0.753 5.222 4.470 -0.000 0.000 0.269 40 S C -1.361 173.334 174.600 0.159 0.000 1.161 40 S CA -0.900 57.327 58.200 0.045 0.000 0.817 40 S CB 1.774 64.946 63.200 -0.047 0.000 1.131 40 S HN 0.441 nan 8.310 nan 0.000 0.467 41 F N -0.438 119.500 119.950 -0.020 0.000 2.713 41 F HA 0.870 5.397 4.527 -0.000 0.000 0.311 41 F C -1.323 174.461 175.800 -0.027 0.000 1.141 41 F CA -0.943 57.035 58.000 -0.038 0.000 0.939 41 F CB 0.775 39.751 39.000 -0.040 0.000 1.325 41 F HN 0.635 nan 8.300 nan 0.000 0.453 42 D N 0.384 120.869 120.400 0.141 0.000 2.727 42 D HA 0.265 4.905 4.640 -0.000 0.000 0.264 42 D C 0.833 177.274 176.300 0.235 0.000 1.101 42 D CA -0.073 53.967 54.000 0.067 0.000 1.122 42 D CB 0.436 41.253 40.800 0.027 0.000 1.390 42 D HN 0.673 nan 8.370 nan 0.000 0.606 43 Q N -0.469 119.485 119.800 0.256 0.000 2.152 43 Q HA -0.234 4.105 4.340 -0.000 0.000 0.206 43 Q C 1.068 177.245 176.000 0.295 0.000 0.985 43 Q CA 2.188 58.139 55.803 0.247 0.000 0.863 43 Q CB -0.925 27.905 28.738 0.154 0.000 0.904 43 Q HN 0.664 nan 8.270 nan 0.000 0.422 44 H N -0.773 118.328 119.070 0.052 0.000 2.519 44 H HA 0.406 4.962 4.556 -0.000 0.000 0.289 44 H C 0.218 175.566 175.328 0.033 0.000 1.040 44 H CA -0.417 55.651 56.048 0.033 0.000 1.165 44 H CB -0.371 29.403 29.762 0.020 0.000 1.462 44 H HN 0.092 nan 8.280 nan 0.000 0.555 45 V N -0.427 119.547 119.914 0.099 0.000 4.032 45 V HA -0.299 3.821 4.120 -0.000 0.000 0.231 45 V C -0.038 176.035 176.094 -0.034 0.000 0.429 45 V CA 0.861 63.179 62.300 0.029 0.000 0.934 45 V CB -2.414 29.407 31.823 -0.004 0.000 1.004 45 V HN 0.576 nan 8.190 nan 0.000 1.283 46 N N 1.356 119.977 118.700 -0.132 0.000 2.520 46 N HA 0.628 5.367 4.740 -0.000 0.000 0.273 46 N C -0.210 175.275 175.510 -0.043 0.000 1.155 46 N CA 0.050 53.004 53.050 -0.159 0.000 0.967 46 N CB 1.449 39.743 38.487 -0.322 0.000 1.092 46 N HN 0.556 nan 8.380 nan 0.000 0.457 47 L N 1.262 122.469 121.223 -0.026 0.000 2.333 47 L HA 0.547 4.887 4.340 -0.000 0.000 0.269 47 L C -0.481 176.394 176.870 0.008 0.000 1.010 47 L CA -1.141 53.713 54.840 0.023 0.000 0.818 47 L CB 1.654 43.719 42.059 0.011 0.000 1.306 47 L HN 0.220 nan 8.230 nan 0.000 0.430 48 L N 3.208 124.450 121.223 0.032 0.000 2.319 48 L HA 0.591 4.931 4.340 -0.000 0.000 0.281 48 L C -1.105 175.779 176.870 0.024 0.000 1.005 48 L CA 0.004 54.853 54.840 0.015 0.000 0.828 48 L CB 1.182 43.248 42.059 0.012 0.000 1.227 48 L HN 0.412 nan 8.230 nan 0.000 0.415 49 L N 4.765 125.995 121.223 0.012 0.000 2.334 49 L HA 0.639 4.979 4.340 -0.000 0.000 0.276 49 L C -0.342 176.535 176.870 0.011 0.000 1.014 49 L CA -0.701 54.148 54.840 0.014 0.000 0.815 49 L CB 1.960 44.023 42.059 0.007 0.000 1.268 49 L HN 0.629 nan 8.230 nan 0.000 0.428 50 E N 0.582 120.791 120.200 0.015 0.000 2.244 50 E HA 0.333 4.683 4.350 -0.000 0.000 0.266 50 E C -1.055 175.553 176.600 0.014 0.000 0.914 50 E CA -0.880 55.528 56.400 0.013 0.000 0.794 50 E CB 1.684 31.392 29.700 0.014 0.000 1.210 50 E HN 0.479 nan 8.360 nan 0.000 0.414 51 D N -0.338 120.070 120.400 0.014 0.000 2.772 51 D HA -0.190 4.449 4.640 -0.000 0.000 0.233 51 D C -0.362 175.949 176.300 0.018 0.000 1.143 51 D CA 1.264 55.274 54.000 0.015 0.000 0.700 51 D CB -1.216 39.593 40.800 0.015 0.000 1.076 51 D HN 0.641 nan 8.370 nan 0.000 0.430 52 A N 0.714 123.545 122.820 0.017 0.000 2.366 52 A HA 0.498 4.818 4.320 -0.000 0.000 0.249 52 A C 0.728 178.330 177.584 0.029 0.000 1.084 52 A CA 0.149 52.197 52.037 0.019 0.000 0.794 52 A CB 0.725 19.733 19.000 0.012 0.000 1.034 52 A HN 0.287 nan 8.150 nan 0.000 0.491 53 E N 0.619 120.841 120.200 0.036 0.000 2.372 53 E HA 0.491 4.841 4.350 -0.000 0.000 0.279 53 E C -1.528 175.111 176.600 0.064 0.000 0.946 53 E CA -0.745 55.690 56.400 0.058 0.000 0.769 53 E CB 1.307 31.041 29.700 0.056 0.000 1.230 53 E HN 0.607 nan 8.360 nan 0.000 0.442 54 E N 1.792 122.052 120.200 0.099 0.000 2.191 54 E HA 0.390 4.740 4.350 -0.000 0.000 0.278 54 E C -0.775 175.910 176.600 0.141 0.000 0.972 54 E CA -0.894 55.560 56.400 0.089 0.000 0.804 54 E CB 1.715 31.445 29.700 0.051 0.000 1.110 54 E HN 0.349 nan 8.360 nan 0.000 0.394 55 I N 4.057 124.686 120.570 0.098 0.000 2.328 55 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 55 I C -0.480 175.689 176.117 0.086 0.000 1.012 55 I CA 0.067 61.432 61.300 0.109 0.000 1.195 55 I CB 0.623 38.663 38.000 0.066 0.000 1.350 55 I HN 0.310 nan 8.210 nan 0.000 0.464 56 I N 5.302 125.959 120.570 0.145 0.000 2.499 56 I HA 0.299 4.468 4.170 -0.000 0.000 0.288 56 I C -0.561 175.624 176.117 0.114 0.000 1.048 56 I CA -0.722 60.621 61.300 0.071 0.000 1.062 56 I CB 1.741 39.715 38.000 -0.043 0.000 1.238 56 I HN 0.507 nan 8.210 nan 0.000 0.426 57 D N 5.309 125.737 120.400 0.048 0.000 2.686 57 D HA -0.200 4.440 4.640 -0.000 0.000 0.235 57 D C 1.195 177.530 176.300 0.058 0.000 1.160 57 D CA 1.645 55.672 54.000 0.046 0.000 0.645 57 D CB -0.790 40.041 40.800 0.051 0.000 1.039 57 D HN 1.186 nan 8.370 nan 0.000 0.423 58 G N -0.390 108.442 108.800 0.053 0.000 2.189 58 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.267 58 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.267 58 G C 0.168 175.098 174.900 0.049 0.000 0.975 58 G CA 0.622 45.748 45.100 0.044 0.000 0.644 58 G HN 0.574 nan 8.290 nan 0.000 0.537 59 N N -1.052 117.702 118.700 0.090 0.000 2.370 59 N HA 0.592 5.332 4.740 -0.000 0.000 0.303 59 N C -0.467 175.098 175.510 0.092 0.000 1.103 59 N CA -0.742 52.336 53.050 0.047 0.000 0.848 59 N CB 2.474 40.961 38.487 0.000 0.000 1.235 59 N HN 0.047 nan 8.380 nan 0.000 0.496 60 V N 2.401 122.300 119.914 -0.026 0.000 2.383 60 V HA 0.244 4.364 4.120 -0.000 0.000 0.275 60 V C -1.066 174.995 176.094 -0.056 0.000 1.036 60 V CA -0.388 61.930 62.300 0.029 0.000 0.889 60 V CB -0.207 31.617 31.823 0.003 0.000 0.985 60 V HN 0.590 nan 8.190 nan 0.000 0.459 61 Y N 4.222 124.527 120.300 0.008 0.000 2.402 61 Y HA 0.453 5.003 4.550 -0.000 0.000 0.332 61 Y C 0.596 176.499 175.900 0.006 0.000 0.960 61 Y CA -1.173 56.932 58.100 0.007 0.000 1.228 61 Y CB 1.123 39.589 38.460 0.010 0.000 1.120 61 Y HN 0.403 nan 8.280 nan 0.000 0.491 62 K N 3.544 124.002 120.400 0.097 0.000 2.368 62 K HA 0.226 4.546 4.320 -0.000 0.000 0.282 62 K C 0.613 177.256 176.600 0.071 0.000 1.035 62 K CA -0.094 56.232 56.287 0.065 0.000 0.973 62 K CB 1.056 33.574 32.500 0.029 0.000 0.957 62 K HN 0.673 nan 8.250 nan 0.000 0.474 63 R N 1.025 121.557 120.500 0.054 0.000 2.453 63 R HA 0.165 4.505 4.340 -0.000 0.000 0.233 63 R C 1.143 177.458 176.300 0.024 0.000 0.895 63 R CA 0.546 56.670 56.100 0.041 0.000 1.028 63 R CB 0.155 30.474 30.300 0.032 0.000 1.255 63 R HN 0.958 nan 8.270 nan 0.000 0.571 64 G N 0.695 109.508 108.800 0.022 0.000 2.554 64 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 64 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 64 G C -0.377 174.529 174.900 0.010 0.000 1.172 64 G CA 0.057 45.165 45.100 0.015 0.000 0.950 64 G HN 0.177 nan 8.290 nan 0.000 0.557 65 T N 1.896 116.454 114.554 0.007 0.000 2.794 65 T HA 0.543 4.893 4.350 -0.000 0.000 0.296 65 T C 0.286 174.985 174.700 -0.002 0.000 0.949 65 T CA 0.942 63.043 62.100 0.003 0.000 1.101 65 T CB 0.861 69.730 68.868 0.001 0.000 0.905 65 T HN 0.661 nan 8.240 nan 0.000 0.516 66 M N 3.970 123.567 119.600 -0.005 0.000 2.326 66 M HA 0.506 4.986 4.480 -0.000 0.000 0.292 66 M C -1.687 174.602 176.300 -0.019 0.000 1.081 66 M CA -0.788 54.504 55.300 -0.013 0.000 0.919 66 M CB 1.526 34.117 32.600 -0.015 0.000 1.634 66 M HN 0.293 nan 8.290 nan 0.000 0.451 67 V N 5.192 125.090 119.914 -0.027 0.000 2.439 67 V HA 0.518 4.638 4.120 -0.000 0.000 0.282 67 V C -0.568 175.498 176.094 -0.046 0.000 1.039 67 V CA -0.563 61.717 62.300 -0.033 0.000 0.913 67 V CB 1.630 33.432 31.823 -0.035 0.000 0.983 67 V HN 0.671 nan 8.190 nan 0.000 0.460 68 V N 5.891 125.774 119.914 -0.051 0.000 2.487 68 V HA 0.468 4.588 4.120 -0.000 0.000 0.298 68 V C 0.190 176.240 176.094 -0.072 0.000 1.028 68 V CA -0.908 61.354 62.300 -0.062 0.000 0.860 68 V CB 1.858 33.646 31.823 -0.058 0.000 0.991 68 V HN 0.787 nan 8.190 nan 0.000 0.427 69 R N 2.620 123.075 120.500 -0.074 0.000 2.389 69 R HA 0.283 4.623 4.340 -0.000 0.000 0.295 69 R C 1.478 177.740 176.300 -0.063 0.000 1.075 69 R CA 0.351 56.407 56.100 -0.073 0.000 1.005 69 R CB 1.041 31.310 30.300 -0.052 0.000 0.987 69 R HN 0.972 nan 8.270 nan 0.000 0.452 70 G N 1.982 110.741 108.800 -0.068 0.000 2.448 70 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 70 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 70 G C 1.180 176.074 174.900 -0.012 0.000 1.127 70 G CA 0.422 45.499 45.100 -0.038 0.000 0.766 70 G HN 0.648 nan 8.290 nan 0.000 0.552 71 E N 1.032 121.234 120.200 0.003 0.000 2.160 71 E HA -0.100 4.249 4.350 -0.000 0.000 0.195 71 E C 1.735 178.331 176.600 -0.006 0.000 0.991 71 E CA 1.171 57.578 56.400 0.012 0.000 0.810 71 E CB -0.016 29.696 29.700 0.020 0.000 0.742 71 E HN 0.408 nan 8.360 nan 0.000 0.466 72 N N -0.353 118.333 118.700 -0.023 0.000 2.230 72 N HA 0.049 4.789 4.740 -0.000 0.000 0.202 72 N C -0.794 174.689 175.510 -0.045 0.000 1.119 72 N CA 0.004 53.036 53.050 -0.030 0.000 0.851 72 N CB 1.069 39.533 38.487 -0.039 0.000 0.990 72 N HN -0.031 nan 8.380 nan 0.000 0.497 73 V N 1.829 121.714 119.914 -0.049 0.000 2.637 73 V HA 0.086 4.206 4.120 -0.000 0.000 0.296 73 V C 1.694 177.751 176.094 -0.061 0.000 1.046 73 V CA 0.063 62.319 62.300 -0.074 0.000 1.066 73 V CB 1.428 33.212 31.823 -0.065 0.000 0.968 73 V HN 0.111 nan 8.190 nan 0.000 0.483 74 L N 4.573 125.729 121.223 -0.113 0.000 2.200 74 L HA 0.310 4.650 4.340 -0.000 0.000 0.200 74 L C 0.322 177.236 176.870 0.073 0.000 1.072 74 L CA 0.911 55.726 54.840 -0.042 0.000 0.787 74 L CB 0.114 42.119 42.059 -0.089 0.000 0.957 74 L HN 0.745 nan 8.230 nan 0.000 0.459 75 F N -1.914 118.025 119.950 -0.019 0.000 2.713 75 F HA 0.666 5.193 4.527 0.000 0.000 0.311 75 F C -1.328 174.452 175.800 -0.034 0.000 1.141 75 F CA -1.733 56.249 58.000 -0.029 0.000 0.939 75 F CB 0.959 39.944 39.000 -0.024 0.000 1.325 75 F HN -0.295 nan 8.300 nan 0.000 0.453 76 I N 1.939 122.700 120.570 0.318 0.000 2.499 76 I HA 0.531 4.701 4.170 -0.000 0.000 0.288 76 I C -0.930 175.315 176.117 0.213 0.000 1.048 76 I CA -0.685 60.720 61.300 0.175 0.000 1.062 76 I CB 2.116 40.129 38.000 0.021 0.000 1.238 76 I HN 0.743 nan 8.210 nan 0.000 0.426 77 S N 7.912 123.743 115.700 0.219 0.000 2.756 77 S HA 0.548 5.018 4.470 -0.000 0.000 0.303 77 S C -2.711 171.930 174.600 0.069 0.000 1.135 77 S CA -1.471 56.799 58.200 0.116 0.000 1.066 77 S CB 1.357 64.620 63.200 0.105 0.000 1.008 77 S HN 0.240 nan 8.310 nan 0.000 0.482 78 P HA 0.065 nan 4.420 nan 0.000 0.268 78 P C -0.366 176.949 177.300 0.024 0.000 1.204 78 P CA -0.164 62.950 63.100 0.023 0.000 0.768 78 P CB 0.420 32.126 31.700 0.010 0.000 0.842 79 V N 6.321 126.252 119.914 0.028 0.000 2.521 79 V HA 0.101 4.221 4.120 -0.000 0.000 0.286 79 V C -0.703 175.401 176.094 0.016 0.000 1.034 79 V CA -0.649 61.666 62.300 0.026 0.000 1.045 79 V CB -0.206 31.635 31.823 0.029 0.000 0.974 79 V HN 0.683 nan 8.190 nan 0.000 0.480 80 P HA 0.000 nan 4.420 nan 0.000 0.216 80 P CA 0.000 63.103 63.100 0.005 0.000 0.800 80 P CB 0.000 31.699 31.700 -0.001 0.000 0.726