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 3h1l_1_J DATA FIRST_RESID 4 DATA SEQUENCE ALLRQAYSAL FRRTSTFALT VVLGAVLFER AFDQGADAIF EHLNEGKLWK DATA SEQUENCE HIKHKYEASE E 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.583 177.584 -0.001 0.000 1.274 4 A CA 0.000 52.038 52.037 0.001 0.000 0.836 4 A CB 0.000 19.000 19.000 0.001 0.000 0.831 5 L N 1.966 123.188 121.223 -0.001 0.000 2.046 5 L HA -0.162 4.178 4.340 0.000 0.000 0.208 5 L C 2.359 179.222 176.870 -0.011 0.000 1.077 5 L CA 1.559 56.392 54.840 -0.011 0.000 0.747 5 L CB -0.299 41.758 42.059 -0.003 0.000 0.896 5 L HN 0.874 nan 8.230 nan 0.000 0.432 6 L N -0.557 120.675 121.223 0.015 0.000 2.013 6 L HA -0.269 4.071 4.340 0.000 0.000 0.212 6 L C 2.850 179.748 176.870 0.046 0.000 1.073 6 L CA 1.566 56.432 54.840 0.043 0.000 0.753 6 L CB -0.546 41.543 42.059 0.050 0.000 0.890 6 L HN 0.269 nan 8.230 nan 0.000 0.432 7 R N -0.519 119.997 120.500 0.027 0.000 2.073 7 R HA -0.137 4.203 4.340 0.000 0.000 0.229 7 R C 2.318 178.650 176.300 0.053 0.000 1.120 7 R CA 1.123 57.251 56.100 0.045 0.000 0.967 7 R CB -0.322 29.987 30.300 0.015 0.000 0.862 7 R HN 0.475 nan 8.270 nan 0.000 0.436 8 Q N 0.351 120.153 119.800 0.003 0.000 2.096 8 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 8 Q C 2.244 178.194 176.000 -0.084 0.000 0.982 8 Q CA 1.742 57.529 55.803 -0.026 0.000 0.850 8 Q CB -0.200 28.517 28.738 -0.035 0.000 0.901 8 Q HN 0.370 nan 8.270 nan 0.000 0.422 9 A N 0.372 123.104 122.820 -0.146 0.000 1.855 9 A HA -0.219 4.101 4.320 0.000 0.000 0.215 9 A C 1.928 179.215 177.584 -0.495 0.000 1.191 9 A CA 1.395 53.203 52.037 -0.382 0.000 0.613 9 A CB -1.011 17.709 19.000 -0.467 0.000 0.829 9 A HN 0.506 nan 8.150 nan 0.000 0.442 10 Y N 0.729 120.825 120.300 -0.340 0.000 2.053 10 Y HA -0.237 4.313 4.550 0.000 0.000 0.277 10 Y C 2.860 178.719 175.900 -0.068 0.000 1.159 10 Y CA 2.174 60.201 58.100 -0.122 0.000 1.125 10 Y CB -0.652 37.829 38.460 0.035 0.000 0.969 10 Y HN 0.272 nan 8.280 nan 0.000 0.492 11 S N -0.401 115.366 115.700 0.110 0.000 2.383 11 S HA -0.230 4.240 4.470 0.000 0.000 0.229 11 S C 2.033 176.576 174.600 -0.094 0.000 1.030 11 S CA 1.350 59.567 58.200 0.028 0.000 1.002 11 S CB -0.719 62.542 63.200 0.102 0.000 0.829 11 S HN 0.673 nan 8.310 nan 0.000 0.467 12 A N -0.118 122.630 122.820 -0.121 0.000 1.956 12 A HA 0.344 4.664 4.320 0.000 0.000 0.212 12 A C 1.905 179.409 177.584 -0.133 0.000 1.188 12 A CA 0.425 52.394 52.037 -0.113 0.000 0.675 12 A CB -0.151 18.789 19.000 -0.101 0.000 0.845 12 A HN 0.467 nan 8.150 nan 0.000 0.455 13 L N -2.356 118.728 121.223 -0.230 0.000 2.379 13 L HA 0.212 4.552 4.340 0.000 0.000 0.190 13 L C 2.277 179.200 176.870 0.087 0.000 1.111 13 L CA 0.495 55.240 54.840 -0.159 0.000 0.820 13 L CB -0.852 40.995 42.059 -0.354 0.000 1.046 13 L HN 0.356 nan 8.230 nan 0.000 0.485 14 F N 0.419 120.343 119.950 -0.043 0.000 2.365 14 F HA -0.086 4.441 4.527 0.000 0.000 0.300 14 F C 2.728 178.460 175.800 -0.113 0.000 1.090 14 F CA 0.197 58.243 58.000 0.076 0.000 1.408 14 F CB -0.206 38.863 39.000 0.114 0.000 1.060 14 F HN 0.059 nan 8.300 nan 0.000 0.534 15 R N 1.221 121.571 120.500 -0.250 0.000 2.064 15 R HA -0.021 4.319 4.340 0.000 0.000 0.228 15 R C 0.751 176.990 176.300 -0.101 0.000 1.144 15 R CA 0.843 56.725 56.100 -0.363 0.000 0.932 15 R CB -0.114 29.902 30.300 -0.472 0.000 0.833 15 R HN -0.008 nan 8.270 nan 0.000 0.429 16 R N 0.951 121.422 120.500 -0.048 0.000 2.345 16 R HA 0.013 4.353 4.340 0.000 0.000 0.331 16 R C 0.465 176.796 176.300 0.052 0.000 1.067 16 R CA 0.117 56.216 56.100 -0.002 0.000 0.962 16 R CB 0.746 31.046 30.300 0.001 0.000 0.987 16 R HN 0.321 nan 8.270 nan 0.000 0.451 17 T N 0.283 114.845 114.554 0.014 0.000 3.003 17 T HA -0.207 4.143 4.350 0.000 0.000 0.270 17 T C 1.725 176.468 174.700 0.072 0.000 1.153 17 T CA 1.801 63.904 62.100 0.005 0.000 1.089 17 T CB -0.061 68.768 68.868 -0.065 0.000 0.838 17 T HN 0.672 nan 8.240 nan 0.000 0.562 18 S N 1.036 116.777 115.700 0.068 0.000 2.441 18 S HA -0.067 4.403 4.470 0.000 0.000 0.224 18 S C 2.274 176.929 174.600 0.091 0.000 1.043 18 S CA 0.828 59.068 58.200 0.068 0.000 0.948 18 S CB -0.672 62.550 63.200 0.037 0.000 0.810 18 S HN 0.604 nan 8.310 nan 0.000 0.504 19 T N -0.857 113.752 114.554 0.092 0.000 2.951 19 T HA 0.068 4.418 4.350 0.000 0.000 0.268 19 T C 1.461 176.240 174.700 0.132 0.000 1.073 19 T CA 0.658 62.806 62.100 0.080 0.000 1.134 19 T CB -0.831 68.064 68.868 0.045 0.000 0.884 19 T HN 0.298 nan 8.240 nan 0.000 0.479 20 F N 2.816 122.791 119.950 0.041 0.000 2.095 20 F HA 0.074 4.601 4.527 0.000 0.000 0.298 20 F C 2.622 178.445 175.800 0.038 0.000 1.104 20 F CA 1.052 59.094 58.000 0.070 0.000 1.232 20 F CB -0.815 38.202 39.000 0.030 0.000 0.987 20 F HN 0.257 nan 8.300 nan 0.000 0.475 21 A N 0.690 123.683 122.820 0.288 0.000 1.877 21 A HA -0.153 4.167 4.320 0.000 0.000 0.216 21 A C 2.262 179.875 177.584 0.048 0.000 1.186 21 A CA 1.610 53.745 52.037 0.162 0.000 0.620 21 A CB -1.167 17.913 19.000 0.132 0.000 0.822 21 A HN 0.435 nan 8.150 nan 0.000 0.443 22 L N -0.160 121.088 121.223 0.042 0.000 2.127 22 L HA -0.174 4.166 4.340 0.000 0.000 0.211 22 L C 2.648 179.511 176.870 -0.012 0.000 1.089 22 L CA 2.344 57.194 54.840 0.015 0.000 0.757 22 L CB -1.636 40.434 42.059 0.018 0.000 0.899 22 L HN 0.413 nan 8.230 nan 0.000 0.434 23 T N -0.499 114.030 114.554 -0.041 0.000 2.737 23 T HA -0.117 4.233 4.350 0.000 0.000 0.265 23 T C 2.114 176.754 174.700 -0.100 0.000 1.038 23 T CA 1.067 63.126 62.100 -0.069 0.000 1.144 23 T CB -0.160 68.654 68.868 -0.089 0.000 0.866 23 T HN 0.074 nan 8.240 nan 0.000 0.434 24 V N 1.288 121.104 119.914 -0.163 0.000 2.332 24 V HA -0.159 3.961 4.120 0.000 0.000 0.248 24 V C 2.611 178.672 176.094 -0.055 0.000 1.055 24 V CA 1.406 63.623 62.300 -0.138 0.000 1.038 24 V CB -0.694 31.059 31.823 -0.117 0.000 0.651 24 V HN 0.304 nan 8.190 nan 0.000 0.450 25 V N -0.616 119.283 119.914 -0.024 0.000 2.244 25 V HA -0.198 3.922 4.120 0.000 0.000 0.244 25 V C 2.355 178.454 176.094 0.008 0.000 1.042 25 V CA 1.720 64.020 62.300 0.000 0.000 1.006 25 V CB -0.600 31.229 31.823 0.010 0.000 0.641 25 V HN 0.416 nan 8.190 nan 0.000 0.446 26 L N 0.830 122.056 121.223 0.004 0.000 2.043 26 L HA -0.181 4.159 4.340 0.000 0.000 0.212 26 L C 2.357 179.242 176.870 0.025 0.000 1.075 26 L CA 2.697 57.545 54.840 0.013 0.000 0.752 26 L CB -1.605 40.457 42.059 0.006 0.000 0.891 26 L HN 0.451 nan 8.230 nan 0.000 0.432 27 G N -1.123 107.685 108.800 0.014 0.000 2.414 27 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 27 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 27 G C 1.721 176.671 174.900 0.083 0.000 1.188 27 G CA 1.007 46.129 45.100 0.036 0.000 0.783 27 G HN 0.571 nan 8.290 nan 0.000 0.537 28 A N 0.171 123.021 122.820 0.049 0.000 1.927 28 A HA -0.050 4.270 4.320 0.000 0.000 0.220 28 A C 2.623 180.296 177.584 0.150 0.000 1.185 28 A CA 2.175 54.268 52.037 0.093 0.000 0.639 28 A CB -0.759 18.262 19.000 0.034 0.000 0.820 28 A HN 0.308 nan 8.150 nan 0.000 0.451 29 V N 0.104 120.074 119.914 0.093 0.000 2.261 29 V HA -0.288 3.832 4.120 0.000 0.000 0.246 29 V C 2.586 178.732 176.094 0.087 0.000 1.047 29 V CA 2.094 64.442 62.300 0.079 0.000 1.015 29 V CB -0.865 30.988 31.823 0.050 0.000 0.642 29 V HN 0.592 nan 8.190 nan 0.000 0.446 30 L N -1.104 120.173 121.223 0.090 0.000 1.994 30 L HA -0.186 4.155 4.340 0.000 0.000 0.208 30 L C 2.448 179.373 176.870 0.091 0.000 1.071 30 L CA 2.051 56.937 54.840 0.077 0.000 0.745 30 L CB -0.814 41.290 42.059 0.076 0.000 0.892 30 L HN 0.359 nan 8.230 nan 0.000 0.431 31 F N 1.115 121.083 119.950 0.031 0.000 2.087 31 F HA -0.303 4.224 4.527 0.000 0.000 0.299 31 F C 2.498 178.353 175.800 0.093 0.000 1.100 31 F CA 2.131 60.158 58.000 0.045 0.000 1.226 31 F CB -0.232 38.767 39.000 -0.001 0.000 0.983 31 F HN 0.128 nan 8.300 nan 0.000 0.479 32 E N 0.261 120.507 120.200 0.076 0.000 1.997 32 E HA -0.309 4.041 4.350 0.000 0.000 0.201 32 E C 2.528 179.105 176.600 -0.038 0.000 1.011 32 E CA 1.322 57.743 56.400 0.035 0.000 0.847 32 E CB -0.472 29.297 29.700 0.115 0.000 0.787 32 E HN 0.334 nan 8.360 nan 0.000 0.472 33 R N -0.323 120.174 120.500 -0.005 0.000 2.178 33 R HA -0.281 4.059 4.340 0.000 0.000 0.257 33 R C 2.061 178.329 176.300 -0.053 0.000 1.163 33 R CA 1.725 57.815 56.100 -0.017 0.000 0.981 33 R CB -0.262 30.038 30.300 -0.001 0.000 0.878 33 R HN 0.294 nan 8.270 nan 0.000 0.454 34 A N -0.506 122.260 122.820 -0.089 0.000 1.887 34 A HA -0.083 4.237 4.320 0.000 0.000 0.212 34 A C 1.835 179.326 177.584 -0.155 0.000 1.198 34 A CA 0.601 52.575 52.037 -0.105 0.000 0.628 34 A CB -0.596 18.352 19.000 -0.087 0.000 0.847 34 A HN 0.444 nan 8.150 nan 0.000 0.449 35 F N 1.490 121.171 119.950 -0.449 0.000 2.202 35 F HA -0.190 4.337 4.527 0.000 0.000 0.301 35 F C 1.671 177.333 175.800 -0.230 0.000 1.082 35 F CA 1.889 59.613 58.000 -0.460 0.000 1.313 35 F CB -0.077 38.382 39.000 -0.901 0.000 1.024 35 F HN 0.228 nan 8.300 nan 0.000 0.495 36 D N 0.061 120.337 120.400 -0.207 0.000 2.077 36 D HA -0.181 4.459 4.640 0.000 0.000 0.196 36 D C 2.251 178.425 176.300 -0.210 0.000 0.986 36 D CA 1.505 55.384 54.000 -0.202 0.000 0.829 36 D CB -0.591 40.175 40.800 -0.057 0.000 0.983 36 D HN 0.437 nan 8.370 nan 0.000 0.453 37 Q N 0.355 120.072 119.800 -0.138 0.000 2.014 37 Q HA -0.144 4.196 4.340 0.000 0.000 0.207 37 Q C 2.318 178.242 176.000 -0.127 0.000 0.993 37 Q CA 1.581 57.325 55.803 -0.099 0.000 0.850 37 Q CB -0.556 28.142 28.738 -0.066 0.000 0.916 37 Q HN 0.284 nan 8.270 nan 0.000 0.417 38 G N 0.976 109.673 108.800 -0.170 0.000 2.553 38 G HA2 -0.340 3.620 3.960 0.000 0.000 0.218 38 G HA3 -0.340 3.620 3.960 0.000 0.000 0.218 38 G C 1.533 176.314 174.900 -0.198 0.000 1.195 38 G CA 1.473 46.471 45.100 -0.170 0.000 0.779 38 G HN 0.471 nan 8.290 nan 0.000 0.577 39 A N 0.781 123.382 122.820 -0.365 0.000 1.877 39 A HA -0.091 4.229 4.320 0.000 0.000 0.216 39 A C 2.124 179.642 177.584 -0.110 0.000 1.186 39 A CA 2.126 53.971 52.037 -0.320 0.000 0.620 39 A CB -0.580 18.065 19.000 -0.591 0.000 0.822 39 A HN 0.356 nan 8.150 nan 0.000 0.443 40 D N -0.015 120.326 120.400 -0.099 0.000 2.149 40 D HA -0.110 4.530 4.640 0.000 0.000 0.198 40 D C 2.237 178.589 176.300 0.086 0.000 0.990 40 D CA 1.505 55.523 54.000 0.030 0.000 0.839 40 D CB -0.264 40.540 40.800 0.006 0.000 0.948 40 D HN 0.452 nan 8.370 nan 0.000 0.460 41 A N 1.031 123.865 122.820 0.022 0.000 1.902 41 A HA -0.129 4.191 4.320 0.000 0.000 0.217 41 A C 2.362 179.988 177.584 0.069 0.000 1.181 41 A CA 0.793 52.855 52.037 0.040 0.000 0.623 41 A CB -0.621 18.377 19.000 -0.004 0.000 0.818 41 A HN 0.164 nan 8.150 nan 0.000 0.443 42 I N -2.006 118.588 120.570 0.040 0.000 2.226 42 I HA -0.210 3.960 4.170 0.000 0.000 0.245 42 I C 2.366 178.582 176.117 0.164 0.000 1.100 42 I CA 1.460 62.795 61.300 0.058 0.000 1.374 42 I CB -0.381 37.634 38.000 0.025 0.000 1.057 42 I HN 0.403 nan 8.210 nan 0.000 0.413 43 F N 2.094 122.054 119.950 0.015 0.000 2.075 43 F HA -0.202 4.325 4.527 0.000 0.000 0.297 43 F C 2.504 178.345 175.800 0.069 0.000 1.113 43 F CA 1.712 59.733 58.000 0.034 0.000 1.218 43 F CB -0.370 38.633 39.000 0.004 0.000 0.984 43 F HN 0.043 nan 8.300 nan 0.000 0.472 44 E N -1.145 119.088 120.200 0.055 0.000 2.085 44 E HA -0.298 4.052 4.350 0.000 0.000 0.194 44 E C 2.273 178.883 176.600 0.017 0.000 0.994 44 E CA 1.309 57.704 56.400 -0.009 0.000 0.801 44 E CB -0.719 29.058 29.700 0.128 0.000 0.743 44 E HN 0.557 nan 8.360 nan 0.000 0.453 45 H N 1.476 120.531 119.070 -0.024 0.000 2.321 45 H HA -0.078 4.478 4.556 0.000 0.000 0.300 45 H C 2.060 177.354 175.328 -0.056 0.000 1.087 45 H CA 1.179 57.209 56.048 -0.029 0.000 1.319 45 H CB -0.146 29.606 29.762 -0.016 0.000 1.379 45 H HN 0.130 nan 8.280 nan 0.000 0.501 46 L N 0.592 121.867 121.223 0.086 0.000 2.450 46 L HA -0.106 4.234 4.340 0.000 0.000 0.224 46 L C 0.479 177.262 176.870 -0.144 0.000 1.149 46 L CA 0.695 55.539 54.840 0.007 0.000 0.816 46 L CB -0.159 41.919 42.059 0.031 0.000 0.932 46 L HN 0.237 nan 8.230 nan 0.000 0.449 47 N N -0.099 118.472 118.700 -0.215 0.000 2.644 47 N HA 0.111 4.851 4.740 0.000 0.000 0.313 47 N C -0.476 175.017 175.510 -0.029 0.000 1.863 47 N CA -0.102 52.830 53.050 -0.198 0.000 0.918 47 N CB 0.701 38.952 38.487 -0.393 0.000 1.320 47 N HN 0.101 nan 8.380 nan 0.000 0.490 48 E N -0.119 120.053 120.200 -0.046 0.000 2.413 48 E HA 0.101 4.451 4.350 0.000 0.000 0.263 48 E C 1.218 177.882 176.600 0.107 0.000 1.015 48 E CA 0.399 56.792 56.400 -0.013 0.000 0.916 48 E CB 0.688 30.270 29.700 -0.195 0.000 0.947 48 E HN 0.584 nan 8.360 nan 0.000 0.440 49 G N 3.320 112.308 108.800 0.312 0.000 2.205 49 G HA2 -0.397 3.563 3.960 0.000 0.000 0.269 49 G HA3 -0.397 3.563 3.960 0.000 0.000 0.269 49 G C 0.951 175.958 174.900 0.178 0.000 0.977 49 G CA 1.271 46.526 45.100 0.259 0.000 0.652 49 G HN 0.523 nan 8.290 nan 0.000 0.539 50 K N -0.855 119.617 120.400 0.119 0.000 2.335 50 K HA 0.384 4.704 4.320 0.000 0.000 0.195 50 K C 1.271 177.815 176.600 -0.094 0.000 1.058 50 K CA -0.078 56.202 56.287 -0.011 0.000 0.988 50 K CB 0.316 32.794 32.500 -0.037 0.000 0.880 50 K HN 0.370 nan 8.250 nan 0.000 0.513 51 L N 0.929 121.959 121.223 -0.321 0.000 2.439 51 L HA 0.075 4.415 4.340 0.000 0.000 0.261 51 L C 1.214 177.969 176.870 -0.192 0.000 1.153 51 L CA -0.442 54.204 54.840 -0.323 0.000 0.808 51 L CB 0.483 42.219 42.059 -0.539 0.000 1.126 51 L HN 0.343 nan 8.230 nan 0.000 0.460 52 W N 2.119 123.309 121.300 -0.183 0.000 2.465 52 W HA -0.150 4.510 4.660 0.000 0.000 0.268 52 W C 1.852 178.321 176.519 -0.083 0.000 1.242 52 W CA 0.976 58.258 57.345 -0.104 0.000 1.248 52 W CB 0.193 29.610 29.460 -0.071 0.000 1.118 52 W HN 0.739 nan 8.180 nan 0.000 0.587 53 K N -0.121 120.232 120.400 -0.079 0.000 2.152 53 K HA -0.229 4.091 4.320 0.000 0.000 0.206 53 K C 1.664 178.248 176.600 -0.027 0.000 1.048 53 K CA 1.971 58.223 56.287 -0.058 0.000 0.933 53 K CB -0.366 32.142 32.500 0.013 0.000 0.721 53 K HN 0.366 nan 8.250 nan 0.000 0.447 54 H N -0.518 118.458 119.070 -0.156 0.000 2.320 54 H HA -0.013 4.543 4.556 0.000 0.000 0.309 54 H C 2.100 177.205 175.328 -0.371 0.000 1.057 54 H CA 0.549 56.496 56.048 -0.169 0.000 1.374 54 H CB 0.156 29.858 29.762 -0.100 0.000 1.421 54 H HN 0.040 nan 8.280 nan 0.000 0.532 55 I N 1.915 122.326 120.570 -0.266 0.000 2.151 55 I HA -0.321 3.849 4.170 0.000 0.000 0.243 55 I C 2.368 178.023 176.117 -0.770 0.000 1.080 55 I CA 1.305 62.351 61.300 -0.424 0.000 1.339 55 I CB -1.046 36.839 38.000 -0.191 0.000 1.039 55 I HN 0.297 nan 8.210 nan 0.000 0.409 56 K N 1.082 120.847 120.400 -1.058 0.000 2.127 56 K HA -0.362 3.958 4.320 0.000 0.000 0.222 56 K C 2.115 178.407 176.600 -0.513 0.000 1.034 56 K CA 2.897 58.518 56.287 -1.110 0.000 0.955 56 K CB -0.636 31.370 32.500 -0.823 0.000 0.786 56 K HN 0.634 nan 8.250 nan 0.000 0.465 57 H N -0.408 118.510 119.070 -0.253 0.000 2.489 57 H HA -0.037 4.519 4.556 0.000 0.000 0.295 57 H C 1.441 176.647 175.328 -0.203 0.000 1.082 57 H CA 1.796 57.743 56.048 -0.168 0.000 1.295 57 H CB -0.278 29.404 29.762 -0.134 0.000 1.380 57 H HN 0.351 nan 8.280 nan 0.000 0.548 58 K N -0.341 119.872 120.400 -0.312 0.000 2.211 58 K HA -0.092 4.228 4.320 0.000 0.000 0.203 58 K C 0.534 176.723 176.600 -0.686 0.000 1.050 58 K CA 1.523 57.509 56.287 -0.501 0.000 0.945 58 K CB 0.062 31.994 32.500 -0.947 0.000 0.732 58 K HN 0.492 nan 8.250 nan 0.000 0.451 59 Y N -0.531 119.740 120.300 -0.048 0.000 2.425 59 Y HA 0.207 4.757 4.550 0.000 0.000 0.261 59 Y C 0.175 176.103 175.900 0.046 0.000 1.084 59 Y CA -0.829 57.286 58.100 0.026 0.000 1.248 59 Y CB 0.097 38.609 38.460 0.086 0.000 1.270 59 Y HN -0.164 nan 8.280 nan 0.000 0.524 60 E N 2.262 122.567 120.200 0.175 0.000 1.881 60 E HA 0.402 4.752 4.350 0.000 0.000 0.264 60 E C 0.918 177.571 176.600 0.088 0.000 1.243 60 E CA 0.691 57.175 56.400 0.140 0.000 0.965 60 E CB -0.349 29.409 29.700 0.095 0.000 1.055 60 E HN 0.382 nan 8.360 nan 0.000 0.412 61 A N 3.153 126.026 122.820 0.089 0.000 2.861 61 A HA -0.296 4.024 4.320 0.000 0.000 0.261 61 A C 1.703 179.310 177.584 0.038 0.000 1.351 61 A CA 1.329 53.401 52.037 0.059 0.000 0.904 61 A CB -2.177 16.853 19.000 0.049 0.000 1.076 61 A HN 0.529 nan 8.150 nan 0.000 0.729 62 S N -1.030 114.691 115.700 0.035 0.000 2.456 62 S HA 0.155 4.625 4.470 0.000 0.000 0.224 62 S C 0.581 175.184 174.600 0.004 0.000 1.035 62 S CA 0.923 59.127 58.200 0.005 0.000 0.940 62 S CB 0.006 63.193 63.200 -0.022 0.000 0.799 62 S HN 0.713 nan 8.310 nan 0.000 0.508 63 E N 1.364 121.579 120.200 0.025 0.000 2.195 63 E HA 0.503 4.853 4.350 0.000 0.000 0.271 63 E C -0.603 176.020 176.600 0.037 0.000 0.923 63 E CA -0.572 55.844 56.400 0.028 0.000 0.790 63 E CB 1.484 31.209 29.700 0.041 0.000 1.155 63 E HN 0.338 nan 8.360 nan 0.000 0.402 64 E N 0.000 120.216 120.200 0.027 0.000 2.725 64 E HA 0.000 4.350 4.350 0.000 0.000 0.291 64 E CA 0.000 56.416 56.400 0.026 0.000 0.976 64 E CB 0.000 29.720 29.700 0.034 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440