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 1wdx_1_D DATA FIRST_RESID 5 DATA SEQUENCE PEVPFKVVAQ FPYKSDYEDD LNFEKDQEII VTSVEDAEWY FGEYQDSNGD DATA SEQUENCE VIEGIFPKSF VAV 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.210 177.300 -0.151 0.000 1.155 5 P CA 0.000 62.871 63.100 -0.381 0.000 0.800 5 P CB 0.000 31.093 31.700 -1.011 0.000 0.726 6 E N 0.441 120.639 120.200 -0.003 0.000 2.472 6 E HA 0.201 4.538 4.350 -0.021 0.000 0.200 6 E C 0.044 176.744 176.600 0.167 0.000 1.046 6 E CA 0.266 56.713 56.400 0.078 0.000 0.871 6 E CB 0.107 29.835 29.700 0.048 0.000 0.806 6 E HN 0.287 nan 8.360 nan 0.000 0.533 7 V N 1.301 121.416 119.914 0.335 0.000 3.532 7 V HA -0.154 3.953 4.120 -0.021 0.000 0.505 7 V C -2.326 173.834 176.094 0.109 0.000 0.682 7 V CA -0.127 62.319 62.300 0.245 0.000 2.056 7 V CB -0.336 31.581 31.823 0.157 0.000 2.484 7 V HN 0.251 nan 8.190 nan 0.000 0.509 8 P HA 0.627 nan 4.420 nan 0.000 0.279 8 P C -0.947 176.374 177.300 0.035 0.000 1.239 8 P CA -0.141 62.937 63.100 -0.037 0.000 0.789 8 P CB 0.810 32.483 31.700 -0.045 0.000 0.933 9 F N -0.644 119.275 119.950 -0.051 0.000 2.603 9 F HA 0.671 5.184 4.527 -0.023 0.000 0.317 9 F C -0.278 175.480 175.800 -0.070 0.000 1.066 9 F CA -1.519 56.445 58.000 -0.061 0.000 0.941 9 F CB 1.485 40.439 39.000 -0.076 0.000 1.291 9 F HN 0.016 nan 8.300 nan 0.000 0.472 10 K N 1.656 122.159 120.400 0.171 0.000 2.118 10 K HA 0.721 5.029 4.320 -0.021 0.000 0.264 10 K C -0.933 175.741 176.600 0.124 0.000 1.000 10 K CA -0.947 55.375 56.287 0.059 0.000 0.929 10 K CB 2.073 34.591 32.500 0.030 0.000 1.021 10 K HN 0.700 nan 8.250 nan 0.000 0.463 11 V N -1.809 118.114 119.914 0.014 0.000 3.087 11 V HA 0.610 4.717 4.120 -0.021 0.000 0.306 11 V C -0.950 175.083 176.094 -0.102 0.000 1.187 11 V CA -1.050 61.263 62.300 0.021 0.000 0.999 11 V CB 1.937 33.816 31.823 0.092 0.000 1.049 11 V HN 0.409 nan 8.190 nan 0.000 0.431 12 V N 1.625 121.478 119.914 -0.100 0.000 2.540 12 V HA 0.820 4.927 4.120 -0.021 0.000 0.302 12 V C 0.723 176.698 176.094 -0.197 0.000 1.035 12 V CA -0.239 61.956 62.300 -0.175 0.000 0.873 12 V CB 1.617 33.365 31.823 -0.126 0.000 0.992 12 V HN 1.477 nan 8.190 nan 0.000 0.428 13 A N 3.555 126.192 122.820 -0.304 0.000 2.484 13 A HA 0.258 4.565 4.320 -0.021 0.000 0.268 13 A C 1.054 178.545 177.584 -0.155 0.000 1.114 13 A CA -0.123 51.773 52.037 -0.235 0.000 0.780 13 A CB 0.184 19.023 19.000 -0.267 0.000 1.061 13 A HN 0.828 nan 8.150 nan 0.000 0.505 14 Q N 1.190 120.883 119.800 -0.178 0.000 2.378 14 Q HA 0.114 4.442 4.340 -0.021 0.000 0.205 14 Q C -0.733 174.735 176.000 -0.887 0.000 0.954 14 Q CA 1.096 56.589 55.803 -0.518 0.000 0.901 14 Q CB -0.045 28.327 28.738 -0.610 0.000 0.981 14 Q HN 0.749 nan 8.270 nan 0.000 0.483 15 F N -0.114 119.862 119.950 0.045 0.000 2.626 15 F HA 0.414 4.946 4.527 0.009 0.000 0.311 15 F C -2.284 173.569 175.800 0.088 0.000 1.088 15 F CA -2.805 55.190 58.000 -0.008 0.000 0.949 15 F CB 1.355 40.253 39.000 -0.169 0.000 1.322 15 F HN -0.261 nan 8.300 nan 0.000 0.461 16 P HA 0.092 nan 4.420 nan 0.000 0.275 16 P C -1.521 175.848 177.300 0.114 0.000 1.227 16 P CA 0.020 63.221 63.100 0.168 0.000 0.781 16 P CB 0.888 32.631 31.700 0.072 0.000 0.906 17 Y N 2.896 123.071 120.300 -0.208 0.000 2.376 17 Y HA 0.510 5.042 4.550 -0.030 0.000 0.326 17 Y C -0.685 175.049 175.900 -0.277 0.000 0.970 17 Y CA -1.086 56.850 58.100 -0.274 0.000 1.248 17 Y CB 1.256 39.446 38.460 -0.449 0.000 1.117 17 Y HN 0.155 nan 8.280 nan 0.000 0.476 18 K N 3.185 123.255 120.400 -0.551 0.000 2.270 18 K HA 0.750 5.057 4.320 -0.021 0.000 0.255 18 K C -1.144 175.138 176.600 -0.529 0.000 0.936 18 K CA -0.483 55.537 56.287 -0.446 0.000 0.809 18 K CB 1.726 34.101 32.500 -0.209 0.000 1.131 18 K HN 0.631 nan 8.250 nan 0.000 0.427 19 S N 0.794 116.269 115.700 -0.375 0.000 2.587 19 S HA 0.327 4.784 4.470 -0.021 0.000 0.269 19 S C -0.628 173.930 174.600 -0.071 0.000 1.154 19 S CA -0.664 57.420 58.200 -0.194 0.000 0.824 19 S CB 0.812 63.915 63.200 -0.162 0.000 1.118 19 S HN 0.562 nan 8.310 nan 0.000 0.462 20 D N -0.075 120.293 120.400 -0.052 0.000 2.338 20 D HA 0.067 4.695 4.640 -0.021 0.000 0.208 20 D C 0.044 176.281 176.300 -0.105 0.000 0.997 20 D CA 0.401 54.325 54.000 -0.128 0.000 0.880 20 D CB -0.373 40.285 40.800 -0.236 0.000 0.980 20 D HN 0.572 nan 8.370 nan 0.000 0.509 21 Y N 2.736 123.047 120.300 0.018 0.000 2.597 21 Y HA -0.039 4.495 4.550 -0.026 0.000 0.336 21 Y C 2.149 178.071 175.900 0.038 0.000 1.216 21 Y CA 0.102 58.218 58.100 0.028 0.000 1.463 21 Y CB 0.753 39.235 38.460 0.037 0.000 1.303 21 Y HN 0.019 nan 8.280 nan 0.000 0.576 22 E N 0.025 120.332 120.200 0.178 0.000 2.107 22 E HA -0.201 4.136 4.350 -0.021 0.000 0.191 22 E C 0.570 177.253 176.600 0.139 0.000 0.982 22 E CA 1.597 58.069 56.400 0.119 0.000 0.809 22 E CB -0.050 29.699 29.700 0.082 0.000 0.756 22 E HN 0.714 nan 8.360 nan 0.000 0.459 23 D N 1.374 121.866 120.400 0.153 0.000 2.264 23 D HA -0.042 4.585 4.640 -0.021 0.000 0.208 23 D C -0.250 176.167 176.300 0.195 0.000 0.966 23 D CA 0.830 54.920 54.000 0.150 0.000 0.864 23 D CB -0.288 40.565 40.800 0.087 0.000 0.933 23 D HN 0.185 nan 8.370 nan 0.000 0.499 24 D N -0.113 120.421 120.400 0.223 0.000 2.382 24 D HA 0.131 4.758 4.640 -0.021 0.000 0.245 24 D C -0.212 176.274 176.300 0.309 0.000 1.120 24 D CA -0.345 53.848 54.000 0.322 0.000 0.890 24 D CB 0.853 41.899 40.800 0.409 0.000 1.201 24 D HN -0.065 nan 8.370 nan 0.000 0.433 25 L N 3.836 125.309 121.223 0.416 0.000 2.268 25 L HA 0.250 4.577 4.340 -0.021 0.000 0.289 25 L C -0.384 176.742 176.870 0.428 0.000 1.064 25 L CA -0.430 54.653 54.840 0.406 0.000 0.824 25 L CB 0.011 42.364 42.059 0.490 0.000 1.202 25 L HN 0.173 nan 8.230 nan 0.000 0.433 26 N N 4.687 123.517 118.700 0.217 0.000 2.483 26 N HA 0.626 5.353 4.740 -0.021 0.000 0.269 26 N C -0.926 174.656 175.510 0.121 0.000 1.209 26 N CA 0.105 53.135 53.050 -0.034 0.000 0.969 26 N CB 1.028 39.480 38.487 -0.058 0.000 1.173 26 N HN 0.490 nan 8.380 nan 0.000 0.475 27 F N -2.628 117.441 119.950 0.198 0.000 2.744 27 F HA 0.428 4.943 4.527 -0.021 0.000 0.311 27 F C -0.376 175.442 175.800 0.030 0.000 1.144 27 F CA -1.127 56.926 58.000 0.088 0.000 0.938 27 F CB 0.821 39.727 39.000 -0.156 0.000 1.292 27 F HN 0.093 nan 8.300 nan 0.000 0.444 28 E N 1.186 121.526 120.200 0.233 0.000 2.312 28 E HA 0.201 4.538 4.350 -0.021 0.000 0.259 28 E C -0.602 176.093 176.600 0.158 0.000 1.122 28 E CA -0.852 55.637 56.400 0.147 0.000 0.922 28 E CB 1.363 31.107 29.700 0.073 0.000 1.109 28 E HN 0.702 nan 8.360 nan 0.000 0.442 29 K N 0.886 121.344 120.400 0.096 0.000 2.380 29 K HA -0.108 4.199 4.320 -0.021 0.000 0.267 29 K C -0.442 176.133 176.600 -0.041 0.000 0.990 29 K CA 0.212 56.515 56.287 0.028 0.000 0.946 29 K CB 0.264 32.765 32.500 0.001 0.000 0.937 29 K HN 0.371 nan 8.250 nan 0.000 0.491 30 D N 1.154 121.498 120.400 -0.094 0.000 2.751 30 D HA -0.196 4.431 4.640 -0.021 0.000 0.233 30 D C -0.792 175.422 176.300 -0.143 0.000 1.149 30 D CA 0.967 54.898 54.000 -0.114 0.000 0.682 30 D CB -0.601 40.151 40.800 -0.080 0.000 1.068 30 D HN 0.457 nan 8.370 nan 0.000 0.429 31 Q N 1.048 120.715 119.800 -0.221 0.000 2.325 31 Q HA 0.341 4.668 4.340 -0.021 0.000 0.262 31 Q C -0.650 175.091 176.000 -0.431 0.000 0.968 31 Q CA -0.377 55.220 55.803 -0.344 0.000 0.877 31 Q CB 1.074 29.538 28.738 -0.457 0.000 1.253 31 Q HN 0.209 nan 8.270 nan 0.000 0.448 32 E N 3.904 123.909 120.200 -0.324 0.000 2.259 32 E HA 0.373 4.710 4.350 -0.021 0.000 0.281 32 E C -0.936 175.486 176.600 -0.297 0.000 1.037 32 E CA -0.239 56.007 56.400 -0.256 0.000 0.854 32 E CB 0.554 30.174 29.700 -0.134 0.000 1.051 32 E HN 0.659 nan 8.360 nan 0.000 0.409 33 I N 5.117 125.519 120.570 -0.280 0.000 2.533 33 I HA 0.282 4.439 4.170 -0.021 0.000 0.290 33 I C -0.489 175.563 176.117 -0.108 0.000 1.056 33 I CA -0.593 60.582 61.300 -0.208 0.000 1.057 33 I CB 1.880 39.626 38.000 -0.423 0.000 1.240 33 I HN 0.466 nan 8.210 nan 0.000 0.423 34 I N 6.266 126.807 120.570 -0.048 0.000 2.291 34 I HA 0.178 4.335 4.170 -0.021 0.000 0.292 34 I C -0.168 175.869 176.117 -0.133 0.000 1.064 34 I CA -0.633 60.610 61.300 -0.094 0.000 1.269 34 I CB 0.822 38.794 38.000 -0.046 0.000 1.418 34 I HN 0.216 nan 8.210 nan 0.000 0.485 35 V N 6.335 126.041 119.914 -0.347 0.000 2.479 35 V HA -0.013 4.094 4.120 -0.021 0.000 0.281 35 V C 1.382 177.254 176.094 -0.370 0.000 1.031 35 V CA 0.438 62.460 62.300 -0.462 0.000 1.038 35 V CB 0.807 31.930 31.823 -1.168 0.000 0.981 35 V HN 0.927 nan 8.190 nan 0.000 0.478 36 T N 0.339 114.834 114.554 -0.099 0.000 3.039 36 T HA 0.153 4.491 4.350 -0.021 0.000 0.250 36 T C 0.645 175.364 174.700 0.032 0.000 1.052 36 T CA 0.489 62.590 62.100 0.001 0.000 1.125 36 T CB 0.240 69.187 68.868 0.131 0.000 0.908 36 T HN 0.730 nan 8.240 nan 0.000 0.473 37 S N -0.062 115.692 115.700 0.091 0.000 2.607 37 S HA 0.714 5.171 4.470 -0.021 0.000 0.273 37 S C -1.301 173.378 174.600 0.133 0.000 1.148 37 S CA -0.923 57.331 58.200 0.089 0.000 0.833 37 S CB 2.033 65.266 63.200 0.054 0.000 1.130 37 S HN 0.096 nan 8.310 nan 0.000 0.470 38 V N 2.421 122.423 119.914 0.147 0.000 2.370 38 V HA 0.403 4.510 4.120 -0.021 0.000 0.283 38 V C 0.617 176.784 176.094 0.122 0.000 1.023 38 V CA -0.468 61.960 62.300 0.213 0.000 0.857 38 V CB 1.352 33.321 31.823 0.242 0.000 0.985 38 V HN 0.983 nan 8.190 nan 0.000 0.443 39 E N 2.907 123.179 120.200 0.121 0.000 2.060 39 E HA 0.048 4.386 4.350 -0.021 0.000 0.189 39 E C 0.176 176.803 176.600 0.044 0.000 0.974 39 E CA 1.213 57.646 56.400 0.055 0.000 0.808 39 E CB 0.403 30.137 29.700 0.056 0.000 0.768 39 E HN 1.037 nan 8.360 nan 0.000 0.453 40 D N -2.420 118.027 120.400 0.078 0.000 3.376 40 D HA 0.272 4.899 4.640 -0.021 0.000 0.344 40 D C 0.514 176.839 176.300 0.042 0.000 1.428 40 D CA 0.055 54.092 54.000 0.061 0.000 0.949 40 D CB -0.237 40.601 40.800 0.063 0.000 1.451 40 D HN -0.092 nan 8.370 nan 0.000 0.578 41 A N -0.772 122.064 122.820 0.026 0.000 1.970 41 A HA 0.032 4.339 4.320 -0.021 0.000 0.216 41 A C 1.425 178.943 177.584 -0.110 0.000 1.170 41 A CA 1.131 53.152 52.037 -0.026 0.000 0.645 41 A CB -0.534 18.456 19.000 -0.017 0.000 0.816 41 A HN 0.498 nan 8.150 nan 0.000 0.447 42 E N -2.601 117.539 120.200 -0.100 0.000 2.538 42 E HA 0.116 4.453 4.350 -0.021 0.000 0.207 42 E C -1.376 174.827 176.600 -0.662 0.000 1.002 42 E CA -0.304 55.885 56.400 -0.350 0.000 0.952 42 E CB 0.364 29.871 29.700 -0.322 0.000 1.031 42 E HN 0.683 nan 8.360 nan 0.000 0.476 43 W N -0.060 121.036 121.300 -0.340 0.000 3.097 43 W HA 0.353 5.001 4.660 -0.020 0.000 0.335 43 W C -0.585 175.715 176.519 -0.365 0.000 1.114 43 W CA -0.819 56.303 57.345 -0.371 0.000 1.231 43 W CB 0.695 30.021 29.460 -0.224 0.000 1.388 43 W HN -0.110 nan 8.180 nan 0.000 0.485 44 Y N 1.524 121.673 120.300 -0.251 0.000 2.408 44 Y HA 0.602 5.140 4.550 -0.020 0.000 0.324 44 Y C -0.322 175.387 175.900 -0.318 0.000 1.302 44 Y CA -1.893 55.985 58.100 -0.370 0.000 1.384 44 Y CB 0.801 38.852 38.460 -0.682 0.000 1.367 44 Y HN 0.268 nan 8.280 nan 0.000 0.525 45 F N 0.646 120.531 119.950 -0.109 0.000 2.579 45 F HA 0.714 5.228 4.527 -0.021 0.000 0.325 45 F C -0.264 175.566 175.800 0.050 0.000 1.162 45 F CA -0.343 57.647 58.000 -0.018 0.000 0.946 45 F CB 0.949 39.959 39.000 0.017 0.000 1.211 45 F HN 0.512 nan 8.300 nan 0.000 0.447 46 G N 4.218 112.898 108.800 -0.201 0.000 3.058 46 G HA2 0.673 4.620 3.960 -0.021 0.000 0.282 46 G HA3 0.673 4.620 3.960 -0.021 0.000 0.282 46 G C -1.799 173.030 174.900 -0.118 0.000 1.248 46 G CA -0.771 44.308 45.100 -0.035 0.000 0.822 46 G HN 0.700 nan 8.290 nan 0.000 0.579 47 E N -1.819 118.401 120.200 0.033 0.000 2.388 47 E HA 0.607 4.944 4.350 -0.021 0.000 0.280 47 E C -1.847 174.851 176.600 0.164 0.000 1.019 47 E CA -1.099 55.316 56.400 0.027 0.000 0.806 47 E CB 2.013 31.695 29.700 -0.030 0.000 1.246 47 E HN 0.998 nan 8.360 nan 0.000 0.443 48 Y N -1.376 118.904 120.300 -0.035 0.000 2.624 48 Y HA 0.381 4.918 4.550 -0.021 0.000 0.334 48 Y C -1.162 174.732 175.900 -0.010 0.000 1.155 48 Y CA -1.326 56.755 58.100 -0.032 0.000 1.046 48 Y CB 1.555 39.984 38.460 -0.051 0.000 1.316 48 Y HN 0.595 nan 8.280 nan 0.000 0.457 49 Q N 3.627 123.461 119.800 0.057 0.000 2.307 49 Q HA 0.127 4.455 4.340 -0.021 0.000 0.261 49 Q C -0.481 175.563 176.000 0.073 0.000 1.051 49 Q CA -0.524 55.276 55.803 -0.005 0.000 0.911 49 Q CB 0.596 29.352 28.738 0.031 0.000 1.227 49 Q HN 0.796 nan 8.270 nan 0.000 0.418 50 D N 1.754 122.120 120.400 -0.058 0.000 2.356 50 D HA -0.018 4.609 4.640 -0.021 0.000 0.258 50 D C 0.176 176.526 176.300 0.084 0.000 1.279 50 D CA -0.240 53.802 54.000 0.071 0.000 1.016 50 D CB 0.491 41.272 40.800 -0.032 0.000 1.107 50 D HN 0.368 nan 8.370 nan 0.000 0.544 51 S N -0.918 114.836 115.700 0.091 0.000 2.522 51 S HA -0.038 4.420 4.470 -0.021 0.000 0.227 51 S C 1.093 175.714 174.600 0.034 0.000 0.986 51 S CA 0.009 58.245 58.200 0.061 0.000 0.929 51 S CB -0.324 62.912 63.200 0.060 0.000 0.769 51 S HN 0.402 nan 8.310 nan 0.000 0.529 52 N N 0.771 119.485 118.700 0.024 0.000 2.353 52 N HA 0.137 4.864 4.740 -0.021 0.000 0.185 52 N C 1.259 176.772 175.510 0.004 0.000 1.098 52 N CA 0.738 53.795 53.050 0.011 0.000 0.872 52 N CB 0.424 38.914 38.487 0.005 0.000 0.970 52 N HN 0.474 nan 8.380 nan 0.000 0.467 53 G N 0.469 109.271 108.800 0.004 0.000 2.157 53 G HA2 -0.203 3.744 3.960 -0.021 0.000 0.248 53 G HA3 -0.203 3.744 3.960 -0.021 0.000 0.248 53 G C -0.699 174.192 174.900 -0.015 0.000 0.979 53 G CA -0.179 44.920 45.100 -0.001 0.000 0.650 53 G HN 0.245 nan 8.290 nan 0.000 0.529 54 D N 0.420 120.802 120.400 -0.031 0.000 2.225 54 D HA 0.449 5.076 4.640 -0.021 0.000 0.248 54 D C 0.529 176.777 176.300 -0.087 0.000 1.096 54 D CA -0.275 53.697 54.000 -0.046 0.000 0.863 54 D CB 2.074 42.847 40.800 -0.044 0.000 1.156 54 D HN 0.061 nan 8.370 nan 0.000 0.450 55 V N 4.096 123.965 119.914 -0.074 0.000 2.405 55 V HA 0.146 4.253 4.120 -0.021 0.000 0.264 55 V C 0.621 176.640 176.094 -0.126 0.000 1.048 55 V CA -0.344 61.894 62.300 -0.103 0.000 0.966 55 V CB -0.381 31.412 31.823 -0.050 0.000 1.015 55 V HN 0.312 nan 8.190 nan 0.000 0.477 56 I N 3.162 123.590 120.570 -0.237 0.000 2.460 56 I HA 0.869 5.026 4.170 -0.021 0.000 0.298 56 I C -0.049 175.955 176.117 -0.188 0.000 0.989 56 I CA -0.564 60.612 61.300 -0.207 0.000 1.173 56 I CB 1.711 39.551 38.000 -0.267 0.000 1.338 56 I HN 0.728 nan 8.210 nan 0.000 0.456 57 E N 3.540 123.679 120.200 -0.102 0.000 2.393 57 E HA 0.915 5.252 4.350 -0.021 0.000 0.273 57 E C -0.598 175.910 176.600 -0.153 0.000 0.918 57 E CA -1.235 55.058 56.400 -0.178 0.000 0.773 57 E CB 2.541 32.150 29.700 -0.152 0.000 1.275 57 E HN 1.067 nan 8.360 nan 0.000 0.451 58 G N 0.719 109.253 108.800 -0.442 0.000 2.320 58 G HA2 0.309 4.256 3.960 -0.021 0.000 0.297 58 G HA3 0.309 4.256 3.960 -0.021 0.000 0.297 58 G C -1.162 173.749 174.900 0.017 0.000 1.344 58 G CA -0.629 44.420 45.100 -0.085 0.000 0.851 58 G HN 0.825 nan 8.290 nan 0.000 0.567 59 I N -1.160 119.597 120.570 0.312 0.000 2.499 59 I HA 0.909 5.066 4.170 -0.021 0.000 0.296 59 I C -0.372 176.093 176.117 0.580 0.000 0.992 59 I CA -0.880 60.627 61.300 0.346 0.000 1.297 59 I CB 1.240 39.370 38.000 0.216 0.000 1.410 59 I HN 0.662 nan 8.210 nan 0.000 0.507 60 F N 2.841 123.090 119.950 0.500 0.000 2.668 60 F HA 0.798 5.310 4.527 -0.025 0.000 0.309 60 F C -3.153 172.521 175.800 -0.211 0.000 1.117 60 F CA -3.043 55.083 58.000 0.210 0.000 0.951 60 F CB 0.651 39.876 39.000 0.376 0.000 1.323 60 F HN 0.194 nan 8.300 nan 0.000 0.451 61 P HA 0.226 nan 4.420 nan 0.000 0.271 61 P C -0.114 176.829 177.300 -0.595 0.000 1.216 61 P CA -0.316 62.029 63.100 -1.258 0.000 0.771 61 P CB 1.090 31.593 31.700 -1.995 0.000 0.864 62 K N 1.269 121.266 120.400 -0.672 0.000 2.097 62 K HA -0.107 4.200 4.320 -0.021 0.000 0.206 62 K C 1.835 178.377 176.600 -0.096 0.000 1.049 62 K CA 1.923 57.925 56.287 -0.474 0.000 0.933 62 K CB -0.442 31.595 32.500 -0.771 0.000 0.717 62 K HN 0.530 nan 8.250 nan 0.000 0.442 63 S N 0.522 116.121 115.700 -0.168 0.000 2.507 63 S HA -0.055 4.402 4.470 -0.021 0.000 0.235 63 S C 1.346 176.239 174.600 0.487 0.000 0.988 63 S CA 0.530 58.790 58.200 0.099 0.000 0.944 63 S CB -0.259 62.965 63.200 0.039 0.000 0.762 63 S HN 0.097 nan 8.310 nan 0.000 0.526 64 F N 1.340 121.384 119.950 0.157 0.000 2.773 64 F HA 0.566 5.084 4.527 -0.015 0.000 0.304 64 F C 0.663 176.621 175.800 0.264 0.000 1.129 64 F CA -1.225 56.971 58.000 0.327 0.000 1.378 64 F CB -0.583 38.598 39.000 0.301 0.000 1.095 64 F HN 0.105 nan 8.300 nan 0.000 0.565 65 V N -0.665 119.472 119.914 0.371 0.000 3.049 65 V HA 0.818 4.925 4.120 -0.021 0.000 0.309 65 V C -1.232 174.981 176.094 0.198 0.000 1.148 65 V CA -1.088 61.344 62.300 0.221 0.000 0.990 65 V CB 2.272 34.289 31.823 0.323 0.000 1.039 65 V HN 0.002 nan 8.190 nan 0.000 0.430 66 A N 4.094 126.981 122.820 0.112 0.000 2.340 66 A HA 0.767 5.074 4.320 -0.021 0.000 0.297 66 A C -0.487 177.152 177.584 0.092 0.000 1.195 66 A CA -0.409 51.682 52.037 0.089 0.000 0.769 66 A CB 1.105 20.116 19.000 0.018 0.000 1.163 66 A HN 0.790 nan 8.150 nan 0.000 0.472 67 V N 0.000 119.985 119.914 0.118 0.000 2.409 67 V HA 0.000 4.107 4.120 -0.021 0.000 0.244 67 V CA 0.000 62.342 62.300 0.071 0.000 1.235 67 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 67 V HN 0.000 nan 8.190 nan 0.000 0.556