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_A 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 0.000 177.232 177.300 -0.113 0.000 1.155 5 P CA 0.000 62.916 63.100 -0.307 0.000 0.800 5 P CB 0.000 31.221 31.700 -0.799 0.000 0.726 6 E N 0.886 121.095 120.200 0.016 0.000 2.452 6 E HA 0.148 2.478 4.350 -3.367 0.000 0.261 6 E C 0.007 176.767 176.600 0.266 0.000 0.987 6 E CA 0.126 56.594 56.400 0.114 0.000 0.926 6 E CB 1.446 31.188 29.700 0.069 0.000 0.934 6 E HN 0.192 nan 8.360 nan 0.000 0.452 7 V N 5.788 125.840 119.914 0.229 0.000 2.649 7 V HA 0.136 2.236 4.120 -3.367 0.000 0.292 7 V C -1.460 174.680 176.094 0.075 0.000 1.055 7 V CA -1.136 61.263 62.300 0.165 0.000 1.023 7 V CB 1.152 33.024 31.823 0.081 0.000 0.992 7 V HN 0.641 nan 8.190 nan 0.000 0.480 8 P HA 0.508 nan 4.420 nan 0.000 0.277 8 P C -1.179 176.141 177.300 0.033 0.000 1.271 8 P CA -0.148 62.903 63.100 -0.082 0.000 0.795 8 P CB 0.943 32.592 31.700 -0.085 0.000 1.101 9 F N -2.976 116.942 119.950 -0.054 0.000 2.789 9 F HA 0.677 3.192 4.527 -3.353 0.000 0.319 9 F C -0.861 174.903 175.800 -0.060 0.000 1.168 9 F CA -1.359 56.607 58.000 -0.058 0.000 0.934 9 F CB 1.167 40.123 39.000 -0.073 0.000 1.375 9 F HN 0.006 nan 8.300 nan 0.000 0.480 10 K N 1.448 122.000 120.400 0.253 0.000 2.164 10 K HA 0.754 3.053 4.320 -3.367 0.000 0.258 10 K C -1.218 175.487 176.600 0.175 0.000 0.951 10 K CA -1.023 55.334 56.287 0.115 0.000 0.844 10 K CB 2.448 34.984 32.500 0.060 0.000 1.099 10 K HN 0.718 nan 8.250 nan 0.000 0.435 11 V N -1.153 118.806 119.914 0.076 0.000 3.078 11 V HA 0.679 2.779 4.120 -3.367 0.000 0.311 11 V C -0.976 175.085 176.094 -0.055 0.000 1.138 11 V CA -0.900 61.441 62.300 0.070 0.000 1.007 11 V CB 2.040 33.959 31.823 0.161 0.000 1.045 11 V HN 0.391 nan 8.190 nan 0.000 0.432 12 V N 1.905 121.780 119.914 -0.065 0.000 2.487 12 V HA 0.789 2.889 4.120 -3.367 0.000 0.298 12 V C 0.738 176.733 176.094 -0.164 0.000 1.028 12 V CA -0.244 61.973 62.300 -0.138 0.000 0.860 12 V CB 1.455 33.217 31.823 -0.101 0.000 0.991 12 V HN 1.464 nan 8.190 nan 0.000 0.427 13 A N 3.758 126.425 122.820 -0.254 0.000 2.505 13 A HA 0.213 2.512 4.320 -3.367 0.000 0.271 13 A C 1.206 178.697 177.584 -0.155 0.000 1.112 13 A CA -0.082 51.850 52.037 -0.174 0.000 0.781 13 A CB 0.175 19.101 19.000 -0.124 0.000 1.059 13 A HN 0.835 nan 8.150 nan 0.000 0.508 14 Q N 1.314 120.977 119.800 -0.228 0.000 2.123 14 Q HA 0.040 2.360 4.340 -3.367 0.000 0.199 14 Q C -0.501 174.897 176.000 -1.004 0.000 0.966 14 Q CA 1.430 56.812 55.803 -0.702 0.000 0.845 14 Q CB -0.178 28.003 28.738 -0.929 0.000 0.907 14 Q HN 0.767 nan 8.270 nan 0.000 0.439 15 F N -0.483 119.528 119.950 0.101 0.000 2.626 15 F HA 0.399 2.899 4.527 -3.379 0.000 0.311 15 F C -2.327 173.630 175.800 0.261 0.000 1.088 15 F CA -2.915 55.138 58.000 0.089 0.000 0.949 15 F CB 1.318 40.268 39.000 -0.084 0.000 1.322 15 F HN -0.261 nan 8.300 nan 0.000 0.461 16 P HA 0.017 nan 4.420 nan 0.000 0.276 16 P C -1.284 176.196 177.300 0.301 0.000 1.264 16 P CA 0.214 63.481 63.100 0.278 0.000 0.769 16 P CB 0.281 32.076 31.700 0.158 0.000 0.840 17 Y N 4.534 124.750 120.300 -0.139 0.000 2.326 17 Y HA 0.513 3.015 4.550 -3.413 0.000 0.337 17 Y C -0.230 175.464 175.900 -0.342 0.000 1.023 17 Y CA -0.776 57.149 58.100 -0.291 0.000 1.143 17 Y CB 1.088 39.014 38.460 -0.891 0.000 1.183 17 Y HN 0.216 nan 8.280 nan 0.000 0.485 18 K N 3.255 123.314 120.400 -0.569 0.000 2.513 18 K HA 0.626 2.925 4.320 -3.367 0.000 0.251 18 K C -1.423 174.871 176.600 -0.510 0.000 0.939 18 K CA -0.464 55.534 56.287 -0.481 0.000 0.793 18 K CB 1.630 34.010 32.500 -0.199 0.000 1.241 18 K HN 0.689 nan 8.250 nan 0.000 0.431 19 S N 0.592 116.024 115.700 -0.446 0.000 2.638 19 S HA 0.439 2.889 4.470 -3.367 0.000 0.274 19 S C -0.584 173.894 174.600 -0.204 0.000 1.157 19 S CA -0.810 57.232 58.200 -0.264 0.000 0.826 19 S CB 1.238 64.339 63.200 -0.165 0.000 1.139 19 S HN 0.443 nan 8.310 nan 0.000 0.474 20 D N -0.077 120.146 120.400 -0.296 0.000 2.339 20 D HA 0.190 2.809 4.640 -3.367 0.000 0.217 20 D C -0.706 175.362 176.300 -0.387 0.000 1.050 20 D CA 0.594 54.375 54.000 -0.366 0.000 0.856 20 D CB -0.087 40.441 40.800 -0.453 0.000 0.922 20 D HN 0.460 nan 8.370 nan 0.000 0.518 21 Y N 0.748 121.032 120.300 -0.026 0.000 2.334 21 Y HA 0.155 2.680 4.550 -3.376 0.000 0.328 21 Y C 1.661 177.566 175.900 0.007 0.000 1.130 21 Y CA -0.859 57.241 58.100 -0.001 0.000 1.163 21 Y CB 1.460 39.931 38.460 0.020 0.000 1.207 21 Y HN -0.268 nan 8.280 nan 0.000 0.471 22 E N 0.803 121.112 120.200 0.182 0.000 2.046 22 E HA -0.162 2.168 4.350 -3.367 0.000 0.190 22 E C 0.998 177.672 176.600 0.122 0.000 0.982 22 E CA 1.904 58.370 56.400 0.110 0.000 0.800 22 E CB -0.021 29.728 29.700 0.082 0.000 0.756 22 E HN 0.712 nan 8.360 nan 0.000 0.449 23 D N 0.903 121.382 120.400 0.131 0.000 2.218 23 D HA -0.086 2.533 4.640 -3.367 0.000 0.204 23 D C -0.302 176.098 176.300 0.167 0.000 0.976 23 D CA 0.791 54.866 54.000 0.125 0.000 0.853 23 D CB -0.415 40.421 40.800 0.061 0.000 0.939 23 D HN 0.243 nan 8.370 nan 0.000 0.481 24 D N 0.236 120.760 120.400 0.207 0.000 2.424 24 D HA 0.083 2.703 4.640 -3.367 0.000 0.244 24 D C 0.060 176.521 176.300 0.268 0.000 1.134 24 D CA -0.253 53.936 54.000 0.315 0.000 0.881 24 D CB 0.880 41.897 40.800 0.362 0.000 1.191 24 D HN -0.040 nan 8.370 nan 0.000 0.445 25 L N 3.607 125.059 121.223 0.381 0.000 2.260 25 L HA 0.266 2.585 4.340 -3.367 0.000 0.289 25 L C -0.591 176.496 176.870 0.360 0.000 1.057 25 L CA -0.371 54.677 54.840 0.347 0.000 0.811 25 L CB 0.226 42.540 42.059 0.424 0.000 1.184 25 L HN 0.152 nan 8.230 nan 0.000 0.429 26 N N 5.157 123.950 118.700 0.154 0.000 2.487 26 N HA 0.660 3.380 4.740 -3.367 0.000 0.292 26 N C -0.972 174.596 175.510 0.096 0.000 1.108 26 N CA -0.056 52.926 53.050 -0.114 0.000 0.956 26 N CB 1.459 39.846 38.487 -0.167 0.000 1.176 26 N HN 0.506 nan 8.380 nan 0.000 0.484 27 F N -1.977 118.039 119.950 0.109 0.000 2.711 27 F HA 0.553 2.975 4.527 -3.508 0.000 0.313 27 F C -0.106 175.702 175.800 0.014 0.000 1.141 27 F CA -1.136 56.877 58.000 0.023 0.000 0.941 27 F CB 0.975 39.836 39.000 -0.233 0.000 1.349 27 F HN 0.045 nan 8.300 nan 0.000 0.464 28 E N 0.638 120.968 120.200 0.216 0.000 2.292 28 E HA 0.221 2.550 4.350 -3.367 0.000 0.258 28 E C -0.767 175.942 176.600 0.180 0.000 1.115 28 E CA -0.957 55.533 56.400 0.149 0.000 0.929 28 E CB 1.265 31.010 29.700 0.075 0.000 1.161 28 E HN 0.642 nan 8.360 nan 0.000 0.453 29 K N 0.764 121.237 120.400 0.122 0.000 2.440 29 K HA -0.130 2.170 4.320 -3.367 0.000 0.270 29 K C -0.333 176.257 176.600 -0.016 0.000 0.980 29 K CA 0.522 56.844 56.287 0.057 0.000 0.953 29 K CB 0.226 32.746 32.500 0.034 0.000 0.925 29 K HN 0.374 nan 8.250 nan 0.000 0.497 30 D N -0.024 120.332 120.400 -0.072 0.000 2.946 30 D HA -0.212 2.407 4.640 -3.367 0.000 0.202 30 D C -0.278 175.936 176.300 -0.143 0.000 1.068 30 D CA 1.105 55.046 54.000 -0.099 0.000 1.011 30 D CB -0.697 40.062 40.800 -0.068 0.000 1.105 30 D HN 0.597 nan 8.370 nan 0.000 0.425 31 Q N 1.702 121.383 119.800 -0.199 0.000 2.286 31 Q HA 0.161 2.480 4.340 -3.367 0.000 0.267 31 Q C -0.266 175.494 176.000 -0.401 0.000 1.028 31 Q CA 0.481 56.079 55.803 -0.343 0.000 0.901 31 Q CB 0.595 29.026 28.738 -0.512 0.000 1.183 31 Q HN 0.152 nan 8.270 nan 0.000 0.392 32 E N 4.619 124.641 120.200 -0.296 0.000 2.223 32 E HA 0.243 2.573 4.350 -3.367 0.000 0.282 32 E C -0.768 175.692 176.600 -0.234 0.000 1.046 32 E CA -0.206 56.064 56.400 -0.217 0.000 0.857 32 E CB 0.465 30.099 29.700 -0.110 0.000 1.055 32 E HN 0.662 nan 8.360 nan 0.000 0.409 33 I N 4.223 124.656 120.570 -0.227 0.000 2.797 33 I HA 0.384 2.534 4.170 -3.367 0.000 0.307 33 I C -0.158 175.925 176.117 -0.056 0.000 1.033 33 I CA -0.922 60.287 61.300 -0.152 0.000 1.071 33 I CB 1.934 39.739 38.000 -0.325 0.000 1.255 33 I HN 0.418 nan 8.210 nan 0.000 0.445 34 I N 4.335 124.896 120.570 -0.015 0.000 2.382 34 I HA 0.240 2.389 4.170 -3.367 0.000 0.285 34 I C -0.660 175.384 176.117 -0.122 0.000 1.007 34 I CA -0.737 60.523 61.300 -0.066 0.000 1.142 34 I CB 1.581 39.565 38.000 -0.028 0.000 1.289 34 I HN 0.152 nan 8.210 nan 0.000 0.453 35 V N 5.722 125.417 119.914 -0.366 0.000 2.415 35 V HA 0.029 2.128 4.120 -3.367 0.000 0.267 35 V C 1.355 177.182 176.094 -0.444 0.000 1.042 35 V CA 0.151 62.124 62.300 -0.545 0.000 1.000 35 V CB 0.675 31.698 31.823 -1.334 0.000 1.015 35 V HN 0.900 nan 8.190 nan 0.000 0.478 36 T N 0.137 114.621 114.554 -0.117 0.000 3.086 36 T HA 0.242 2.572 4.350 -3.367 0.000 0.250 36 T C 0.550 175.250 174.700 -0.000 0.000 1.074 36 T CA 0.084 62.169 62.100 -0.025 0.000 0.988 36 T CB 0.294 69.226 68.868 0.106 0.000 0.988 36 T HN 0.496 nan 8.240 nan 0.000 0.530 37 S N -0.262 115.443 115.700 0.007 0.000 2.578 37 S HA 0.484 2.933 4.470 -3.367 0.000 0.285 37 S C -1.512 173.165 174.600 0.128 0.000 1.126 37 S CA -0.714 57.513 58.200 0.046 0.000 0.878 37 S CB 1.795 65.000 63.200 0.008 0.000 1.091 37 S HN 0.165 nan 8.310 nan 0.000 0.450 38 V N 4.872 124.887 119.914 0.168 0.000 2.318 38 V HA 0.345 2.445 4.120 -3.367 0.000 0.271 38 V C 0.971 177.162 176.094 0.161 0.000 1.030 38 V CA -0.366 62.100 62.300 0.276 0.000 0.844 38 V CB 1.262 33.267 31.823 0.303 0.000 1.015 38 V HN 0.838 nan 8.190 nan 0.000 0.460 39 E N 3.464 123.760 120.200 0.159 0.000 2.006 39 E HA -0.052 2.277 4.350 -3.367 0.000 0.192 39 E C 0.422 177.064 176.600 0.070 0.000 0.993 39 E CA 1.540 57.994 56.400 0.090 0.000 0.808 39 E CB 0.225 29.982 29.700 0.095 0.000 0.764 39 E HN 1.028 nan 8.360 nan 0.000 0.449 40 D N -2.803 117.656 120.400 0.099 0.000 2.798 40 D HA 0.467 3.086 4.640 -3.367 0.000 0.308 40 D C 0.393 176.733 176.300 0.068 0.000 1.187 40 D CA -0.063 53.984 54.000 0.079 0.000 1.033 40 D CB 0.163 41.009 40.800 0.077 0.000 1.445 40 D HN -0.031 nan 8.370 nan 0.000 0.550 41 A N -0.848 122.002 122.820 0.050 0.000 2.070 41 A HA -0.113 2.187 4.320 -3.367 0.000 0.220 41 A C 1.599 179.153 177.584 -0.050 0.000 1.159 41 A CA 1.309 53.352 52.037 0.009 0.000 0.656 41 A CB -0.661 18.348 19.000 0.015 0.000 0.800 41 A HN 0.573 nan 8.150 nan 0.000 0.453 42 E N -2.905 117.288 120.200 -0.012 0.000 2.460 42 E HA 0.060 2.389 4.350 -3.367 0.000 0.200 42 E C -0.882 175.483 176.600 -0.391 0.000 1.011 42 E CA -0.251 56.054 56.400 -0.159 0.000 0.912 42 E CB 0.320 29.971 29.700 -0.082 0.000 0.953 42 E HN 0.715 nan 8.360 nan 0.000 0.494 43 W N -0.300 120.838 121.300 -0.270 0.000 2.819 43 W HA 0.393 3.010 4.660 -3.405 0.000 0.337 43 W C -0.482 175.846 176.519 -0.318 0.000 1.077 43 W CA -0.721 56.445 57.345 -0.299 0.000 1.226 43 W CB 0.813 30.176 29.460 -0.162 0.000 1.419 43 W HN -0.135 nan 8.180 nan 0.000 0.502 44 Y N 1.044 121.251 120.300 -0.155 0.000 2.618 44 Y HA 0.639 3.138 4.550 -3.418 0.000 0.326 44 Y C -0.639 175.127 175.900 -0.224 0.000 1.168 44 Y CA -2.370 55.555 58.100 -0.291 0.000 1.269 44 Y CB 1.116 39.201 38.460 -0.625 0.000 1.388 44 Y HN 0.244 nan 8.280 nan 0.000 0.528 45 F N 0.464 120.368 119.950 -0.078 0.000 2.562 45 F HA 0.724 3.288 4.527 -3.272 0.000 0.319 45 F C -0.267 175.555 175.800 0.036 0.000 1.154 45 F CA -0.288 57.712 58.000 -0.000 0.000 0.931 45 F CB 1.155 40.175 39.000 0.033 0.000 1.198 45 F HN 0.504 nan 8.300 nan 0.000 0.444 46 G N 4.285 113.025 108.800 -0.101 0.000 2.911 46 G HA2 0.642 2.581 3.960 -3.367 0.000 0.299 46 G HA3 0.642 2.581 3.960 -3.367 0.000 0.299 46 G C -1.866 173.009 174.900 -0.042 0.000 1.283 46 G CA -0.696 44.434 45.100 0.050 0.000 0.805 46 G HN 0.726 nan 8.290 nan 0.000 0.548 47 E N -1.957 118.282 120.200 0.065 0.000 2.437 47 E HA 0.640 2.970 4.350 -3.367 0.000 0.280 47 E C -1.868 174.835 176.600 0.172 0.000 1.044 47 E CA -1.092 55.339 56.400 0.052 0.000 0.826 47 E CB 2.220 31.911 29.700 -0.015 0.000 1.358 47 E HN 1.090 nan 8.360 nan 0.000 0.459 48 Y N -1.834 118.442 120.300 -0.040 0.000 2.677 48 Y HA 0.353 2.827 4.550 -3.460 0.000 0.334 48 Y C -1.369 174.521 175.900 -0.016 0.000 1.196 48 Y CA -1.222 56.855 58.100 -0.038 0.000 1.059 48 Y CB 1.488 39.910 38.460 -0.064 0.000 1.315 48 Y HN 0.528 nan 8.280 nan 0.000 0.455 49 Q N 3.707 123.545 119.800 0.062 0.000 2.361 49 Q HA 0.131 2.450 4.340 -3.367 0.000 0.250 49 Q C -0.449 175.571 176.000 0.034 0.000 1.023 49 Q CA -0.510 55.287 55.803 -0.011 0.000 0.915 49 Q CB 0.582 29.338 28.738 0.031 0.000 1.238 49 Q HN 0.795 nan 8.270 nan 0.000 0.451 50 D N 1.444 121.783 120.400 -0.102 0.000 2.346 50 D HA -0.070 2.550 4.640 -3.367 0.000 0.249 50 D C 0.599 176.929 176.300 0.050 0.000 1.308 50 D CA -0.049 53.952 54.000 0.001 0.000 0.987 50 D CB 0.588 41.334 40.800 -0.090 0.000 1.114 50 D HN 0.365 nan 8.370 nan 0.000 0.529 51 S N -0.884 114.854 115.700 0.063 0.000 2.359 51 S HA -0.169 2.281 4.470 -3.367 0.000 0.224 51 S C 1.354 175.969 174.600 0.024 0.000 1.035 51 S CA 1.045 59.274 58.200 0.047 0.000 1.018 51 S CB -0.468 62.758 63.200 0.043 0.000 0.876 51 S HN 0.450 nan 8.310 nan 0.000 0.448 52 N N 0.497 119.204 118.700 0.011 0.000 2.515 52 N HA 0.100 2.819 4.740 -3.367 0.000 0.191 52 N C 1.218 176.726 175.510 -0.003 0.000 1.182 52 N CA 0.853 53.904 53.050 0.002 0.000 0.879 52 N CB 0.244 38.730 38.487 -0.003 0.000 0.984 52 N HN 0.575 nan 8.380 nan 0.000 0.453 53 G N 0.427 109.225 108.800 -0.003 0.000 2.225 53 G HA2 -0.230 1.709 3.960 -3.367 0.000 0.254 53 G HA3 -0.230 1.709 3.960 -3.367 0.000 0.254 53 G C -0.286 174.601 174.900 -0.022 0.000 0.988 53 G CA -0.093 45.003 45.100 -0.007 0.000 0.625 53 G HN 0.304 nan 8.290 nan 0.000 0.527 54 D N 0.837 121.215 120.400 -0.036 0.000 2.350 54 D HA 0.421 3.040 4.640 -3.367 0.000 0.249 54 D C 0.916 177.163 176.300 -0.088 0.000 1.119 54 D CA -0.153 53.817 54.000 -0.050 0.000 0.886 54 D CB 1.887 42.659 40.800 -0.047 0.000 1.195 54 D HN 0.135 nan 8.370 nan 0.000 0.437 55 V N 3.166 123.034 119.914 -0.076 0.000 2.655 55 V HA 0.143 2.242 4.120 -3.367 0.000 0.300 55 V C 0.629 176.639 176.094 -0.140 0.000 1.044 55 V CA -0.032 62.205 62.300 -0.105 0.000 1.095 55 V CB 0.283 32.076 31.823 -0.050 0.000 0.952 55 V HN 0.343 nan 8.190 nan 0.000 0.485 56 I N 2.240 122.664 120.570 -0.243 0.000 2.582 56 I HA 0.827 2.976 4.170 -3.367 0.000 0.292 56 I C -0.299 175.702 176.117 -0.194 0.000 1.066 56 I CA -0.603 60.569 61.300 -0.215 0.000 1.053 56 I CB 2.093 39.933 38.000 -0.267 0.000 1.241 56 I HN 0.734 nan 8.210 nan 0.000 0.421 57 E N 3.966 124.100 120.200 -0.110 0.000 2.404 57 E HA 0.952 3.281 4.350 -3.367 0.000 0.264 57 E C -0.272 176.213 176.600 -0.193 0.000 0.946 57 E CA -1.428 54.859 56.400 -0.188 0.000 0.806 57 E CB 2.490 32.104 29.700 -0.143 0.000 1.334 57 E HN 1.096 nan 8.360 nan 0.000 0.429 58 G N -0.005 108.463 108.800 -0.553 0.000 2.369 58 G HA2 0.215 2.155 3.960 -3.367 0.000 0.295 58 G HA3 0.215 2.155 3.960 -3.367 0.000 0.295 58 G C -1.173 173.673 174.900 -0.090 0.000 1.298 58 G CA -0.547 44.433 45.100 -0.201 0.000 0.940 58 G HN 0.781 nan 8.290 nan 0.000 0.536 59 I N -1.385 119.339 120.570 0.256 0.000 2.566 59 I HA 0.953 3.103 4.170 -3.367 0.000 0.303 59 I C -0.286 176.229 176.117 0.664 0.000 0.983 59 I CA -1.075 60.450 61.300 0.375 0.000 1.235 59 I CB 1.550 39.720 38.000 0.282 0.000 1.386 59 I HN 0.961 nan 8.210 nan 0.000 0.494 60 F N 2.373 122.612 119.950 0.482 0.000 2.672 60 F HA 0.733 5.414 4.527 0.257 0.000 0.311 60 F C -3.209 172.371 175.800 -0.368 0.000 1.113 60 F CA -2.638 55.385 58.000 0.037 0.000 0.996 60 F CB 0.636 39.784 39.000 0.248 0.000 1.286 60 F HN 0.211 nan 8.300 nan 0.000 0.441 61 P HA 0.201 nan 4.420 nan 0.000 0.269 61 P C -0.068 177.024 177.300 -0.345 0.000 1.209 61 P CA -0.285 62.201 63.100 -1.023 0.000 0.776 61 P CB 0.982 31.980 31.700 -1.169 0.000 0.876 62 K N 0.857 120.994 120.400 -0.438 0.000 2.148 62 K HA -0.087 2.212 4.320 -3.367 0.000 0.204 62 K C 1.785 178.428 176.600 0.072 0.000 1.050 62 K CA 1.727 57.850 56.287 -0.273 0.000 0.942 62 K CB -0.413 31.753 32.500 -0.558 0.000 0.724 62 K HN 0.513 nan 8.250 nan 0.000 0.446 63 S N 0.435 116.189 115.700 0.090 0.000 2.474 63 S HA -0.060 2.389 4.470 -3.367 0.000 0.235 63 S C 1.493 176.290 174.600 0.328 0.000 0.997 63 S CA 0.586 58.892 58.200 0.176 0.000 0.949 63 S CB -0.327 62.932 63.200 0.098 0.000 0.766 63 S HN 0.118 nan 8.310 nan 0.000 0.517 64 F N 2.254 122.300 119.950 0.160 0.000 2.743 64 F HA 0.338 2.857 4.527 -3.348 0.000 0.297 64 F C 1.027 176.991 175.800 0.272 0.000 1.131 64 F CA -0.594 57.608 58.000 0.336 0.000 1.426 64 F CB -0.027 39.178 39.000 0.342 0.000 1.116 64 F HN 0.180 nan 8.300 nan 0.000 0.583 65 V N -2.878 117.259 119.914 0.373 0.000 3.102 65 V HA 0.955 3.054 4.120 -3.367 0.000 0.312 65 V C -0.655 175.541 176.094 0.170 0.000 1.135 65 V CA -1.532 60.894 62.300 0.210 0.000 1.022 65 V CB 1.297 33.272 31.823 0.253 0.000 1.056 65 V HN -0.091 nan 8.190 nan 0.000 0.436 66 A N 1.752 124.625 122.820 0.089 0.000 2.343 66 A HA 0.848 3.147 4.320 -3.367 0.000 0.316 66 A C -0.243 177.386 177.584 0.074 0.000 1.104 66 A CA -0.670 51.410 52.037 0.071 0.000 0.768 66 A CB 1.478 20.482 19.000 0.008 0.000 1.213 66 A HN 1.248 nan 8.150 nan 0.000 0.456 67 V N 0.000 119.956 119.914 0.070 0.000 2.409 67 V HA 0.000 2.100 4.120 -3.367 0.000 0.244 67 V CA 0.000 62.320 62.300 0.033 0.000 1.235 67 V CB 0.000 31.754 31.823 -0.115 0.000 1.184 67 V HN 0.000 nan 8.190 nan 0.000 0.556