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 7ame_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANQASVVANQ LIPINAALTL VMMRSEVVTP VGIPAEDIPR LVSMQVNRAV DATA SEQUENCE PLGTTLMPDM VKGYAA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.585 177.584 0.001 0.000 1.274 0 A CA 0.000 52.038 52.037 0.001 0.000 0.836 0 A CB 0.000 19.000 19.000 0.000 0.000 0.831 1 N N 0.542 119.243 118.700 0.002 0.000 2.239 1 N HA 0.307 5.046 4.740 -0.001 0.000 0.208 1 N C 0.605 176.116 175.510 0.002 0.000 1.200 1 N CA 0.850 53.901 53.050 0.002 0.000 0.895 1 N CB 0.267 38.755 38.487 0.002 0.000 1.085 1 N HN 0.900 nan 8.380 nan 0.000 0.500 2 Q N 1.732 121.533 119.800 0.003 0.000 2.296 2 Q HA 0.644 4.984 4.340 -0.001 0.000 0.263 2 Q C -0.163 175.838 176.000 0.002 0.000 1.026 2 Q CA -0.145 55.660 55.803 0.004 0.000 0.912 2 Q CB 0.541 29.282 28.738 0.005 0.000 1.198 2 Q HN 0.593 nan 8.270 nan 0.000 0.407 3 A N 3.627 126.448 122.820 0.002 0.000 2.293 3 A HA 0.753 5.072 4.320 -0.001 0.000 0.302 3 A C -0.434 177.148 177.584 -0.003 0.000 1.119 3 A CA -0.464 51.572 52.037 -0.001 0.000 0.823 3 A CB 1.010 20.009 19.000 -0.001 0.000 1.097 3 A HN 0.767 nan 8.150 nan 0.000 0.491 4 S N -0.594 115.101 115.700 -0.008 0.000 2.648 4 S HA 0.549 5.019 4.470 -0.001 0.000 0.305 4 S C -0.373 174.215 174.600 -0.021 0.000 1.094 4 S CA -0.607 57.584 58.200 -0.016 0.000 0.983 4 S CB 1.652 64.840 63.200 -0.020 0.000 1.101 4 S HN 0.598 nan 8.310 nan 0.000 0.514 5 V N 2.252 122.146 119.914 -0.033 0.000 2.508 5 V HA 0.321 4.441 4.120 -0.001 0.000 0.281 5 V C -0.297 175.775 176.094 -0.037 0.000 1.041 5 V CA -0.139 62.139 62.300 -0.037 0.000 1.016 5 V CB 0.729 32.519 31.823 -0.054 0.000 0.984 5 V HN 0.600 nan 8.190 nan 0.000 0.478 6 V N 3.931 123.828 119.914 -0.028 0.000 2.656 6 V HA 0.657 4.776 4.120 -0.001 0.000 0.307 6 V C 0.418 176.498 176.094 -0.022 0.000 1.051 6 V CA -0.858 61.428 62.300 -0.025 0.000 0.893 6 V CB 1.992 33.804 31.823 -0.018 0.000 0.999 6 V HN 1.001 nan 8.190 nan 0.000 0.426 7 A N 2.879 125.686 122.820 -0.023 0.000 2.491 7 A HA 0.166 4.485 4.320 -0.001 0.000 0.261 7 A C 1.015 178.591 177.584 -0.014 0.000 1.101 7 A CA 0.174 52.200 52.037 -0.019 0.000 0.772 7 A CB -0.334 18.655 19.000 -0.019 0.000 1.043 7 A HN 0.955 nan 8.150 nan 0.000 0.501 8 N N 1.318 120.010 118.700 -0.012 0.000 2.412 8 N HA -0.023 4.717 4.740 -0.001 0.000 0.184 8 N C 0.227 175.732 175.510 -0.008 0.000 1.101 8 N CA 0.641 53.685 53.050 -0.009 0.000 0.881 8 N CB 0.114 38.596 38.487 -0.008 0.000 0.969 8 N HN 0.918 nan 8.380 nan 0.000 0.459 9 Q N -0.465 119.330 119.800 -0.009 0.000 2.630 9 Q HA 0.259 4.599 4.340 -0.001 0.000 0.295 9 Q C -1.267 174.728 176.000 -0.008 0.000 0.944 9 Q CA -0.912 54.886 55.803 -0.007 0.000 0.766 9 Q CB 1.167 29.901 28.738 -0.006 0.000 1.471 9 Q HN -0.018 nan 8.270 nan 0.000 0.416 10 L N 1.535 122.754 121.223 -0.007 0.000 2.513 10 L HA 0.324 4.663 4.340 -0.001 0.000 0.272 10 L C -1.158 175.708 176.870 -0.008 0.000 1.187 10 L CA 0.344 55.179 54.840 -0.008 0.000 0.895 10 L CB 0.249 42.304 42.059 -0.006 0.000 1.147 10 L HN 0.569 nan 8.230 nan 0.000 0.483 11 I N 7.858 128.423 120.570 -0.010 0.000 2.307 11 I HA 0.339 4.509 4.170 -0.001 0.000 0.289 11 I C -1.997 174.115 176.117 -0.008 0.000 1.021 11 I CA -2.011 59.283 61.300 -0.009 0.000 1.224 11 I CB 0.934 38.927 38.000 -0.013 0.000 1.376 11 I HN 0.543 nan 8.210 nan 0.000 0.470 12 P HA 0.110 nan 4.420 nan 0.000 0.272 12 P C 0.024 177.321 177.300 -0.004 0.000 1.223 12 P CA -0.372 62.726 63.100 -0.005 0.000 0.784 12 P CB 0.820 32.518 31.700 -0.003 0.000 0.923 13 I N 1.927 122.495 120.570 -0.004 0.000 2.775 13 I HA -0.155 4.015 4.170 -0.001 0.000 0.290 13 I C 0.406 176.522 176.117 -0.001 0.000 1.203 13 I CA 0.656 61.955 61.300 -0.003 0.000 1.433 13 I CB -0.533 37.466 38.000 -0.002 0.000 1.354 13 I HN 0.582 nan 8.210 nan 0.000 0.579 14 N N 2.845 121.544 118.700 -0.001 0.000 2.828 14 N HA -0.209 4.531 4.740 -0.001 0.000 0.248 14 N C -0.178 175.333 175.510 0.001 0.000 1.044 14 N CA 0.433 53.484 53.050 0.001 0.000 0.851 14 N CB -1.012 37.476 38.487 0.002 0.000 1.136 14 N HN 0.710 nan 8.380 nan 0.000 0.572 15 A N 0.334 123.153 122.820 -0.001 0.000 2.371 15 A HA 0.692 5.011 4.320 -0.001 0.000 0.257 15 A C 0.722 178.307 177.584 0.001 0.000 1.089 15 A CA 0.302 52.339 52.037 -0.000 0.000 0.794 15 A CB 0.535 19.534 19.000 -0.002 0.000 1.029 15 A HN 0.414 nan 8.150 nan 0.000 0.488 16 A N 1.957 124.778 122.820 0.002 0.000 2.363 16 A HA 0.554 4.874 4.320 -0.001 0.000 0.270 16 A C 0.068 177.653 177.584 0.002 0.000 1.121 16 A CA -0.438 51.602 52.037 0.004 0.000 0.800 16 A CB -0.098 18.905 19.000 0.005 0.000 1.052 16 A HN 0.813 nan 8.150 nan 0.000 0.493 17 L N 2.533 123.757 121.223 0.002 0.000 2.416 17 L HA 0.340 4.680 4.340 -0.001 0.000 0.272 17 L C 1.070 177.941 176.870 0.001 0.000 1.161 17 L CA -0.039 54.800 54.840 -0.001 0.000 0.845 17 L CB 0.746 42.803 42.059 -0.004 0.000 1.119 17 L HN 0.922 nan 8.230 nan 0.000 0.464 18 T N -0.748 113.805 114.554 -0.001 0.000 2.940 18 T HA 0.452 4.802 4.350 -0.001 0.000 0.288 18 T C 1.051 175.750 174.700 -0.001 0.000 1.045 18 T CA -0.957 61.144 62.100 0.000 0.000 1.018 18 T CB 1.319 70.187 68.868 0.000 0.000 1.151 18 T HN 0.412 nan 8.240 nan 0.000 0.529 19 L N 0.982 122.206 121.223 0.000 0.000 2.131 19 L HA -0.021 4.319 4.340 -0.001 0.000 0.210 19 L C 2.822 179.691 176.870 -0.002 0.000 1.092 19 L CA 0.790 55.630 54.840 -0.000 0.000 0.759 19 L CB -0.499 41.560 42.059 0.001 0.000 0.903 19 L HN 0.642 nan 8.230 nan 0.000 0.435 20 V N -0.020 119.893 119.914 -0.002 0.000 2.720 20 V HA -0.240 3.880 4.120 -0.001 0.000 0.256 20 V C 2.126 178.217 176.094 -0.005 0.000 1.082 20 V CA 1.498 63.796 62.300 -0.003 0.000 1.101 20 V CB -0.131 31.691 31.823 -0.002 0.000 0.693 20 V HN 0.418 nan 8.190 nan 0.000 0.479 21 M N -0.756 118.840 119.600 -0.006 0.000 2.558 21 M HA 0.207 4.686 4.480 -0.001 0.000 0.255 21 M C 0.421 176.714 176.300 -0.011 0.000 1.113 21 M CA 0.928 56.222 55.300 -0.009 0.000 1.097 21 M CB 0.094 32.688 32.600 -0.009 0.000 1.426 21 M HN 0.219 nan 8.290 nan 0.000 0.488 22 M N 1.170 120.764 119.600 -0.011 0.000 2.134 22 M HA 0.373 4.852 4.480 -0.001 0.000 0.310 22 M C -0.242 176.051 176.300 -0.011 0.000 0.966 22 M CA -0.449 54.842 55.300 -0.014 0.000 0.922 22 M CB 1.881 34.472 32.600 -0.015 0.000 1.537 22 M HN 0.119 nan 8.290 nan 0.000 0.424 23 R N 0.829 121.322 120.500 -0.012 0.000 2.875 23 R HA 0.801 5.141 4.340 -0.001 0.000 0.251 23 R C -0.740 175.553 176.300 -0.011 0.000 1.123 23 R CA -0.868 55.226 56.100 -0.009 0.000 1.064 23 R CB 1.619 31.914 30.300 -0.008 0.000 1.205 23 R HN 0.509 nan 8.270 nan 0.000 0.503 24 S N -0.394 115.302 115.700 -0.008 0.000 2.498 24 S HA 0.352 4.822 4.470 -0.001 0.000 0.317 24 S C -1.188 173.408 174.600 -0.007 0.000 1.090 24 S CA -0.587 57.609 58.200 -0.007 0.000 1.089 24 S CB 0.884 64.082 63.200 -0.004 0.000 0.997 24 S HN 0.621 nan 8.310 nan 0.000 0.470 25 E N 2.333 122.528 120.200 -0.008 0.000 2.383 25 E HA 0.370 4.720 4.350 -0.001 0.000 0.275 25 E C -1.419 175.178 176.600 -0.006 0.000 0.918 25 E CA -0.913 55.483 56.400 -0.007 0.000 0.764 25 E CB 2.208 31.903 29.700 -0.008 0.000 1.252 25 E HN 0.446 nan 8.360 nan 0.000 0.449 26 V N 3.184 123.095 119.914 -0.005 0.000 2.356 26 V HA 0.200 4.319 4.120 -0.001 0.000 0.258 26 V C 0.079 176.171 176.094 -0.005 0.000 1.065 26 V CA -0.240 62.058 62.300 -0.004 0.000 0.935 26 V CB 0.210 32.031 31.823 -0.002 0.000 1.061 26 V HN 0.415 nan 8.190 nan 0.000 0.484 27 V N 2.402 122.313 119.914 -0.006 0.000 3.126 27 V HA 0.994 5.114 4.120 -0.001 0.000 0.314 27 V C -0.194 175.897 176.094 -0.006 0.000 1.138 27 V CA -0.627 61.669 62.300 -0.007 0.000 1.034 27 V CB 2.387 34.204 31.823 -0.009 0.000 1.075 27 V HN 0.739 nan 8.190 nan 0.000 0.442 28 T N -0.165 114.385 114.554 -0.005 0.000 2.916 28 T HA 0.735 5.085 4.350 -0.001 0.000 0.298 28 T C -2.274 172.422 174.700 -0.005 0.000 1.031 28 T CA -1.040 61.057 62.100 -0.004 0.000 0.993 28 T CB 1.266 70.133 68.868 -0.003 0.000 1.045 28 T HN 1.036 nan 8.240 nan 0.000 0.454 29 P HA 0.318 nan 4.420 nan 0.000 0.270 29 P C -0.445 176.851 177.300 -0.007 0.000 1.223 29 P CA -0.498 62.599 63.100 -0.005 0.000 0.785 29 P CB 0.489 32.187 31.700 -0.004 0.000 0.923 30 V N 1.172 121.084 119.914 -0.004 0.000 2.614 30 V HA 0.404 4.524 4.120 -0.001 0.000 0.291 30 V C 1.263 177.352 176.094 -0.010 0.000 1.049 30 V CA 0.655 62.952 62.300 -0.005 0.000 1.038 30 V CB 0.626 32.449 31.823 0.001 0.000 0.980 30 V HN 0.982 nan 8.190 nan 0.000 0.481 31 G N 3.659 112.447 108.800 -0.019 0.000 2.940 31 G HA2 0.555 4.515 3.960 -0.001 0.000 0.164 31 G HA3 0.555 4.515 3.960 -0.001 0.000 0.164 31 G C -0.119 174.757 174.900 -0.041 0.000 1.326 31 G CA -1.082 43.996 45.100 -0.036 0.000 1.020 31 G HN 0.585 nan 8.290 nan 0.000 0.586 32 I N 2.445 122.961 120.570 -0.090 0.000 2.683 32 I HA 0.073 4.242 4.170 -0.001 0.000 0.286 32 I C -1.948 174.147 176.117 -0.036 0.000 1.175 32 I CA -0.996 60.241 61.300 -0.106 0.000 1.429 32 I CB 1.047 38.885 38.000 -0.271 0.000 1.371 32 I HN 0.109 nan 8.210 nan 0.000 0.569 33 P HA -0.061 nan 4.420 nan 0.000 0.264 33 P C 0.256 177.563 177.300 0.012 0.000 1.193 33 P CA 0.148 63.260 63.100 0.020 0.000 0.763 33 P CB 0.838 32.564 31.700 0.043 0.000 0.810 34 A N 4.308 127.131 122.820 0.004 0.000 2.024 34 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 34 A C 1.630 179.220 177.584 0.010 0.000 1.164 34 A CA 1.771 53.809 52.037 0.002 0.000 0.643 34 A CB -0.934 18.066 19.000 -0.000 0.000 0.806 34 A HN 0.653 nan 8.150 nan 0.000 0.451 35 E N 0.265 120.476 120.200 0.018 0.000 2.478 35 E HA -0.088 4.261 4.350 -0.001 0.000 0.198 35 E C 0.450 177.069 176.600 0.032 0.000 1.046 35 E CA 1.075 57.488 56.400 0.022 0.000 0.870 35 E CB -0.349 29.363 29.700 0.021 0.000 0.818 35 E HN 0.449 nan 8.360 nan 0.000 0.527 36 D N 0.203 120.630 120.400 0.044 0.000 2.340 36 D HA 0.106 4.745 4.640 -0.001 0.000 0.220 36 D C 1.422 177.752 176.300 0.050 0.000 1.039 36 D CA 0.095 54.136 54.000 0.068 0.000 0.866 36 D CB -0.032 40.845 40.800 0.127 0.000 0.913 36 D HN 0.263 nan 8.370 nan 0.000 0.523 37 I N 1.592 122.177 120.570 0.024 0.000 2.145 37 I HA -0.257 3.913 4.170 -0.001 0.000 0.244 37 I C -0.600 175.530 176.117 0.021 0.000 1.075 37 I CA 1.337 62.645 61.300 0.014 0.000 1.332 37 I CB -1.260 36.743 38.000 0.005 0.000 1.033 37 I HN 0.043 nan 8.210 nan 0.000 0.410 38 P HA -0.178 nan 4.420 nan 0.000 0.216 38 P C 1.232 178.549 177.300 0.029 0.000 1.150 38 P CA 1.641 64.754 63.100 0.021 0.000 0.843 38 P CB -0.117 31.595 31.700 0.019 0.000 0.787 39 R N -1.208 119.317 120.500 0.042 0.000 2.275 39 R HA 0.157 4.496 4.340 -0.001 0.000 0.199 39 R C 1.999 178.341 176.300 0.070 0.000 0.989 39 R CA 0.402 56.534 56.100 0.053 0.000 1.016 39 R CB -0.485 29.854 30.300 0.066 0.000 0.918 39 R HN 0.250 nan 8.270 nan 0.000 0.473 40 L N 0.385 121.646 121.223 0.062 0.000 2.446 40 L HA 0.094 4.433 4.340 -0.001 0.000 0.219 40 L C 0.318 177.208 176.870 0.034 0.000 1.116 40 L CA -0.092 54.781 54.840 0.056 0.000 0.844 40 L CB 0.244 42.317 42.059 0.023 0.000 0.970 40 L HN -0.084 nan 8.230 nan 0.000 0.457 41 V N 0.601 120.531 119.914 0.025 0.000 2.617 41 V HA -0.062 4.057 4.120 -0.001 0.000 0.304 41 V C 1.234 177.339 176.094 0.019 0.000 1.040 41 V CA 0.978 63.288 62.300 0.017 0.000 1.149 41 V CB 0.904 32.735 31.823 0.014 0.000 0.914 41 V HN 0.611 nan 8.190 nan 0.000 0.487 42 S N 1.743 117.451 115.700 0.014 0.000 2.857 42 S HA -0.201 4.269 4.470 -0.001 0.000 0.268 42 S C 0.313 174.924 174.600 0.018 0.000 1.297 42 S CA 1.180 59.388 58.200 0.014 0.000 1.280 42 S CB -1.192 62.016 63.200 0.014 0.000 1.562 42 S HN 0.704 nan 8.310 nan 0.000 0.661 43 M N 1.180 120.794 119.600 0.025 0.000 2.228 43 M HA 0.277 4.756 4.480 -0.001 0.000 0.326 43 M C 0.608 176.920 176.300 0.020 0.000 1.122 43 M CA 0.501 55.819 55.300 0.031 0.000 1.161 43 M CB 0.438 33.070 32.600 0.053 0.000 1.437 43 M HN 0.207 nan 8.290 nan 0.000 0.465 44 Q N 0.943 120.755 119.800 0.020 0.000 2.235 44 Q HA 0.545 4.885 4.340 -0.001 0.000 0.256 44 Q C -0.836 175.169 176.000 0.009 0.000 0.951 44 Q CA -0.873 54.937 55.803 0.012 0.000 0.890 44 Q CB 2.221 30.965 28.738 0.011 0.000 1.279 44 Q HN 0.612 nan 8.270 nan 0.000 0.444 45 V N -0.159 119.755 119.914 0.001 0.000 2.743 45 V HA 0.327 4.446 4.120 -0.001 0.000 0.301 45 V C 0.286 176.380 176.094 -0.001 0.000 1.057 45 V CA -0.677 61.620 62.300 -0.005 0.000 1.006 45 V CB 1.353 33.168 31.823 -0.013 0.000 1.024 45 V HN 0.944 nan 8.190 nan 0.000 0.473 46 N N 1.292 119.992 118.700 -0.001 0.000 2.235 46 N HA 0.159 4.899 4.740 -0.001 0.000 0.209 46 N C 0.274 175.783 175.510 -0.001 0.000 1.122 46 N CA -0.420 52.632 53.050 0.002 0.000 0.845 46 N CB 0.129 38.620 38.487 0.007 0.000 1.004 46 N HN 0.923 nan 8.380 nan 0.000 0.499 47 R N -1.586 118.911 120.500 -0.005 0.000 2.733 47 R HA 0.690 5.029 4.340 -0.001 0.000 0.272 47 R C -1.511 174.784 176.300 -0.008 0.000 1.029 47 R CA -0.676 55.421 56.100 -0.005 0.000 0.888 47 R CB 0.313 30.610 30.300 -0.006 0.000 1.251 47 R HN -0.083 nan 8.270 nan 0.000 0.464 48 A N 0.897 123.713 122.820 -0.007 0.000 2.440 48 A HA 0.485 4.805 4.320 -0.001 0.000 0.251 48 A C -0.264 177.313 177.584 -0.011 0.000 1.089 48 A CA -0.467 51.566 52.037 -0.008 0.000 0.779 48 A CB 0.550 19.546 19.000 -0.006 0.000 1.022 48 A HN 0.378 nan 8.150 nan 0.000 0.492 49 V N 5.755 125.661 119.914 -0.012 0.000 2.325 49 V HA 0.263 4.383 4.120 -0.001 0.000 0.280 49 V C -2.329 173.757 176.094 -0.013 0.000 1.016 49 V CA -1.482 60.809 62.300 -0.015 0.000 0.818 49 V CB 1.161 32.971 31.823 -0.021 0.000 1.019 49 V HN 0.777 nan 8.190 nan 0.000 0.434 50 P HA 0.008 nan 4.420 nan 0.000 0.267 50 P C 0.287 177.581 177.300 -0.011 0.000 1.201 50 P CA -0.194 62.900 63.100 -0.010 0.000 0.775 50 P CB 0.624 32.319 31.700 -0.009 0.000 0.854 51 L N 2.142 123.359 121.223 -0.009 0.000 2.615 51 L HA -0.015 4.325 4.340 -0.001 0.000 0.284 51 L C 1.432 178.296 176.870 -0.010 0.000 1.237 51 L CA 1.551 56.386 54.840 -0.009 0.000 0.905 51 L CB -0.847 41.207 42.059 -0.007 0.000 1.149 51 L HN 0.851 nan 8.230 nan 0.000 0.499 52 G N 2.450 111.243 108.800 -0.011 0.000 2.179 52 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.260 52 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.260 52 G C 0.370 175.262 174.900 -0.013 0.000 0.977 52 G CA 0.364 45.457 45.100 -0.011 0.000 0.641 52 G HN 0.628 nan 8.290 nan 0.000 0.533 53 T N 2.106 116.651 114.554 -0.015 0.000 2.907 53 T HA 0.495 4.844 4.350 -0.001 0.000 0.298 53 T C 0.694 175.381 174.700 -0.023 0.000 1.017 53 T CA 0.639 62.729 62.100 -0.018 0.000 1.118 53 T CB 1.236 70.094 68.868 -0.018 0.000 0.948 53 T HN 0.238 nan 8.240 nan 0.000 0.531 54 T N 3.690 118.230 114.554 -0.024 0.000 2.851 54 T HA 0.262 4.612 4.350 -0.001 0.000 0.298 54 T C 0.083 174.757 174.700 -0.043 0.000 0.977 54 T CA -0.577 61.505 62.100 -0.031 0.000 1.126 54 T CB 0.367 69.219 68.868 -0.027 0.000 0.916 54 T HN 0.254 nan 8.240 nan 0.000 0.529 55 L N 4.985 126.173 121.223 -0.059 0.000 2.281 55 L HA 0.386 4.725 4.340 -0.001 0.000 0.285 55 L C -0.171 176.634 176.870 -0.109 0.000 1.074 55 L CA 0.126 54.916 54.840 -0.083 0.000 0.817 55 L CB 0.334 42.336 42.059 -0.096 0.000 1.168 55 L HN 0.534 nan 8.230 nan 0.000 0.434 56 M N 6.342 125.880 119.600 -0.103 0.000 2.537 56 M HA 0.387 4.866 4.480 -0.001 0.000 0.324 56 M C -1.531 174.681 176.300 -0.147 0.000 1.187 56 M CA -2.318 52.921 55.300 -0.101 0.000 0.993 56 M CB 1.085 33.654 32.600 -0.051 0.000 1.666 56 M HN 0.261 nan 8.290 nan 0.000 0.461 57 P HA -0.198 nan 4.420 nan 0.000 0.216 57 P C 0.696 178.008 177.300 0.020 0.000 1.153 57 P CA 1.548 64.596 63.100 -0.086 0.000 0.858 57 P CB -0.044 31.746 31.700 0.151 0.000 0.789 58 D N -1.288 119.123 120.400 0.018 0.000 2.348 58 D HA -0.117 4.523 4.640 -0.001 0.000 0.216 58 D C 1.453 177.757 176.300 0.006 0.000 0.970 58 D CA 0.902 54.918 54.000 0.026 0.000 0.889 58 D CB -0.818 39.993 40.800 0.019 0.000 0.912 58 D HN 0.264 nan 8.370 nan 0.000 0.524 59 M N 0.198 119.784 119.600 -0.024 0.000 2.541 59 M HA 0.099 4.579 4.480 -0.001 0.000 0.252 59 M C 0.105 176.391 176.300 -0.024 0.000 1.125 59 M CA 0.195 55.479 55.300 -0.027 0.000 1.091 59 M CB 1.067 33.641 32.600 -0.044 0.000 1.420 59 M HN -0.212 nan 8.290 nan 0.000 0.486 60 V N 1.719 121.620 119.914 -0.022 0.000 2.370 60 V HA 0.219 4.339 4.120 -0.001 0.000 0.283 60 V C 0.006 176.137 176.094 0.062 0.000 1.023 60 V CA -1.096 61.207 62.300 0.006 0.000 0.857 60 V CB 1.341 33.145 31.823 -0.032 0.000 0.985 60 V HN 0.185 nan 8.190 nan 0.000 0.443 61 K N 3.298 123.727 120.400 0.048 0.000 2.416 61 K HA 0.409 4.729 4.320 -0.001 0.000 0.283 61 K C 1.228 177.869 176.600 0.069 0.000 1.037 61 K CA 0.820 57.137 56.287 0.051 0.000 0.995 61 K CB 0.504 33.023 32.500 0.032 0.000 0.938 61 K HN 1.116 nan 8.250 nan 0.000 0.475 62 G N 2.474 111.314 108.800 0.067 0.000 2.176 62 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.253 62 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.253 62 G C -0.314 174.634 174.900 0.079 0.000 0.979 62 G CA -0.024 45.110 45.100 0.055 0.000 0.641 62 G HN 0.661 nan 8.290 nan 0.000 0.530 63 Y N 0.856 121.156 120.300 -0.000 0.000 2.377 63 Y HA 0.471 5.021 4.550 -0.000 0.000 0.330 63 Y C 0.879 176.779 175.900 -0.000 0.000 1.108 63 Y CA 0.518 58.618 58.100 -0.000 0.000 1.308 63 Y CB 1.202 39.662 38.460 -0.000 0.000 1.216 63 Y HN 0.537 nan 8.280 nan 0.000 0.518 64 A N 4.575 127.048 122.820 -0.579 0.000 2.704 64 A HA 0.661 4.981 4.320 -0.001 0.000 0.260 64 A C 0.358 177.634 177.584 -0.514 0.000 1.144 64 A CA 0.323 52.115 52.037 -0.409 0.000 0.985 64 A CB -0.444 18.443 19.000 -0.188 0.000 1.256 64 A HN 0.820 nan 8.150 nan 0.000 0.598 65 A N 0.000 122.283 122.820 -0.895 0.000 2.254 65 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 65 A CA 0.000 51.766 52.037 -0.451 0.000 0.836 65 A CB 0.000 18.804 19.000 -0.326 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486