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 2fpd_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSEQTHRAIF RFVPRHEDEL ELEVDDPLLV ELQAEDYWYE AYNXRTGARG DATA SEQUENCE VFPAYYAIEV TK 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.905 174.900 0.008 0.000 0.946 -1 G CA 0.000 45.103 45.100 0.004 0.000 0.502 0 S N -1.133 114.575 115.700 0.014 0.000 2.937 0 S HA 0.417 4.887 4.470 0.000 0.000 0.252 0 S C -0.053 174.576 174.600 0.049 0.000 1.022 0 S CA -0.167 58.044 58.200 0.019 0.000 1.079 0 S CB 0.398 63.596 63.200 -0.003 0.000 1.035 0 S HN 0.543 nan 8.310 nan 0.000 0.594 1 E N 1.581 121.810 120.200 0.049 0.000 2.222 1 E HA 0.294 4.644 4.350 0.000 0.000 0.267 1 E C -0.609 176.034 176.600 0.072 0.000 0.963 1 E CA -0.873 55.560 56.400 0.055 0.000 0.837 1 E CB 0.926 30.646 29.700 0.033 0.000 1.183 1 E HN 0.343 nan 8.360 nan 0.000 0.403 2 Q N 1.136 120.980 119.800 0.072 0.000 2.283 2 Q HA -0.068 4.272 4.340 0.000 0.000 0.301 2 Q C 0.385 176.429 176.000 0.074 0.000 1.063 2 Q CA 0.801 56.654 55.803 0.083 0.000 0.952 2 Q CB 0.509 29.283 28.738 0.060 0.000 1.166 2 Q HN 0.785 nan 8.270 nan 0.000 0.381 3 T N 0.037 114.669 114.554 0.130 0.000 2.999 3 T HA 0.170 4.521 4.350 0.000 0.000 0.247 3 T C -0.064 174.618 174.700 -0.030 0.000 1.012 3 T CA 0.132 62.292 62.100 0.100 0.000 1.048 3 T CB 0.191 69.218 68.868 0.265 0.000 1.020 3 T HN 0.676 nan 8.240 nan 0.000 0.478 4 H N 0.137 119.250 119.070 0.071 0.000 2.949 4 H HA 0.806 5.362 4.556 0.000 0.000 0.356 4 H C -0.858 174.498 175.328 0.045 0.000 1.212 4 H CA -1.053 55.044 56.048 0.082 0.000 1.136 4 H CB 1.590 31.451 29.762 0.166 0.000 1.869 4 H HN 0.218 nan 8.280 nan 0.000 0.556 5 R N 0.873 121.467 120.500 0.156 0.000 2.575 5 R HA 0.775 5.115 4.340 0.000 0.000 0.293 5 R C -1.265 175.042 176.300 0.013 0.000 0.983 5 R CA -0.944 55.185 56.100 0.050 0.000 0.887 5 R CB 1.398 31.702 30.300 0.007 0.000 1.184 5 R HN 0.775 nan 8.270 nan 0.000 0.445 6 A N 4.612 127.407 122.820 -0.041 0.000 2.425 6 A HA 0.283 4.604 4.320 0.000 0.000 0.249 6 A C 0.944 178.454 177.584 -0.123 0.000 1.084 6 A CA -0.446 51.541 52.037 -0.082 0.000 0.781 6 A CB -0.073 18.875 19.000 -0.088 0.000 1.019 6 A HN 0.908 nan 8.150 nan 0.000 0.490 7 I N -2.067 118.354 120.570 -0.248 0.000 4.227 7 I HA 0.487 4.657 4.170 0.000 0.000 0.334 7 I C -0.683 175.084 176.117 -0.584 0.000 1.341 7 I CA -0.201 60.826 61.300 -0.456 0.000 1.123 7 I CB 0.155 37.758 38.000 -0.661 0.000 1.097 7 I HN 0.383 nan 8.210 nan 0.000 0.399 8 F N 1.271 121.140 119.950 -0.136 0.000 2.588 8 F HA 0.561 5.088 4.527 0.001 0.000 0.310 8 F C 0.194 176.033 175.800 0.064 0.000 1.082 8 F CA -1.162 56.733 58.000 -0.175 0.000 0.929 8 F CB 1.479 40.080 39.000 -0.667 0.000 1.254 8 F HN -0.182 nan 8.300 nan 0.000 0.455 9 R N 1.725 122.421 120.500 0.326 0.000 2.438 9 R HA 0.399 4.739 4.340 0.000 0.000 0.287 9 R C -1.774 174.828 176.300 0.503 0.000 1.077 9 R CA -0.022 56.260 56.100 0.303 0.000 1.034 9 R CB 0.475 30.883 30.300 0.180 0.000 0.993 9 R HN 0.546 nan 8.270 nan 0.000 0.459 10 F N 5.232 125.314 119.950 0.221 0.000 2.539 10 F HA 0.384 4.911 4.527 0.000 0.000 0.328 10 F C -1.454 174.385 175.800 0.066 0.000 1.148 10 F CA -0.906 57.180 58.000 0.144 0.000 0.940 10 F CB 1.545 40.562 39.000 0.028 0.000 1.194 10 F HN 0.206 nan 8.300 nan 0.000 0.438 11 V N 8.021 127.672 119.914 -0.438 0.000 2.328 11 V HA 0.354 4.474 4.120 0.000 0.000 0.278 11 V C -2.016 173.683 176.094 -0.659 0.000 1.021 11 V CA -1.846 60.215 62.300 -0.399 0.000 0.838 11 V CB 0.960 32.666 31.823 -0.195 0.000 0.999 11 V HN 0.632 nan 8.190 nan 0.000 0.447 12 P HA 0.120 nan 4.420 nan 0.000 0.264 12 P C 0.365 177.491 177.300 -0.290 0.000 1.179 12 P CA 0.283 63.150 63.100 -0.389 0.000 0.763 12 P CB 0.716 32.339 31.700 -0.129 0.000 0.806 13 R N 0.774 121.102 120.500 -0.287 0.000 2.453 13 R HA 0.139 4.479 4.340 0.000 0.000 0.233 13 R C -0.082 175.898 176.300 -0.533 0.000 0.895 13 R CA 0.017 55.872 56.100 -0.409 0.000 1.028 13 R CB 0.381 30.376 30.300 -0.508 0.000 1.255 13 R HN 0.645 nan 8.270 nan 0.000 0.571 14 H N -0.619 118.458 119.070 0.012 0.000 2.622 14 H HA 0.107 4.663 4.556 0.000 0.000 0.363 14 H C 0.383 175.722 175.328 0.018 0.000 1.151 14 H CA -0.586 55.473 56.048 0.018 0.000 1.184 14 H CB 1.873 31.651 29.762 0.026 0.000 1.643 14 H HN 0.068 nan 8.280 nan 0.000 0.531 15 E N 1.089 121.363 120.200 0.122 0.000 2.114 15 E HA -0.285 4.065 4.350 0.000 0.000 0.199 15 E C 0.595 177.240 176.600 0.076 0.000 1.008 15 E CA 1.870 58.313 56.400 0.071 0.000 0.810 15 E CB -0.052 29.676 29.700 0.046 0.000 0.739 15 E HN 0.758 nan 8.360 nan 0.000 0.456 16 D N 1.022 121.467 120.400 0.075 0.000 2.349 16 D HA -0.030 4.610 4.640 0.000 0.000 0.224 16 D C -0.003 176.375 176.300 0.131 0.000 1.029 16 D CA 0.120 54.157 54.000 0.063 0.000 0.879 16 D CB -0.224 40.570 40.800 -0.010 0.000 0.906 16 D HN 0.317 nan 8.370 nan 0.000 0.528 17 E N -0.094 120.226 120.200 0.201 0.000 2.349 17 E HA 0.338 4.688 4.350 0.000 0.000 0.265 17 E C -0.676 176.103 176.600 0.299 0.000 1.064 17 E CA -0.880 55.726 56.400 0.344 0.000 0.886 17 E CB 1.519 31.498 29.700 0.465 0.000 1.036 17 E HN 0.047 nan 8.360 nan 0.000 0.413 18 L N 2.065 123.538 121.223 0.416 0.000 2.287 18 L HA 0.214 4.554 4.340 0.000 0.000 0.287 18 L C -0.323 176.735 176.870 0.313 0.000 1.022 18 L CA -0.208 54.821 54.840 0.314 0.000 0.814 18 L CB 1.260 43.525 42.059 0.344 0.000 1.217 18 L HN 0.483 nan 8.230 nan 0.000 0.420 19 E N 4.714 125.008 120.200 0.156 0.000 2.360 19 E HA 0.435 4.785 4.350 0.000 0.000 0.269 19 E C -1.464 175.196 176.600 0.099 0.000 1.022 19 E CA -0.160 56.302 56.400 0.103 0.000 0.887 19 E CB 0.616 30.330 29.700 0.022 0.000 0.990 19 E HN 0.689 nan 8.360 nan 0.000 0.426 20 L N 3.396 124.700 121.223 0.135 0.000 2.388 20 L HA 0.522 4.863 4.340 0.000 0.000 0.264 20 L C -0.327 176.596 176.870 0.088 0.000 0.998 20 L CA -0.887 53.998 54.840 0.074 0.000 0.817 20 L CB 2.102 44.191 42.059 0.049 0.000 1.338 20 L HN 0.584 nan 8.230 nan 0.000 0.414 21 E N 0.935 121.159 120.200 0.040 0.000 2.256 21 E HA 0.417 4.768 4.350 0.000 0.000 0.267 21 E C -1.109 175.505 176.600 0.023 0.000 0.892 21 E CA -1.011 55.414 56.400 0.041 0.000 0.775 21 E CB 3.163 32.874 29.700 0.018 0.000 1.207 21 E HN 0.195 nan 8.360 nan 0.000 0.420 22 V N 3.161 123.091 119.914 0.027 0.000 2.694 22 V HA -0.118 4.003 4.120 0.000 0.000 0.306 22 V C 0.548 176.629 176.094 -0.022 0.000 1.054 22 V CA 1.079 63.375 62.300 -0.007 0.000 1.161 22 V CB -0.009 31.809 31.823 -0.007 0.000 0.916 22 V HN 0.867 nan 8.190 nan 0.000 0.490 23 D N 0.949 121.325 120.400 -0.039 0.000 2.876 23 D HA -0.134 4.506 4.640 0.000 0.000 0.196 23 D C 0.241 176.525 176.300 -0.026 0.000 1.014 23 D CA 1.010 54.990 54.000 -0.033 0.000 1.012 23 D CB -0.756 40.029 40.800 -0.025 0.000 1.080 23 D HN 0.761 nan 8.370 nan 0.000 0.438 24 D N 1.690 122.071 120.400 -0.031 0.000 2.493 24 D HA 0.106 4.746 4.640 0.000 0.000 0.240 24 D C -2.011 174.271 176.300 -0.029 0.000 1.142 24 D CA -0.281 53.697 54.000 -0.037 0.000 0.872 24 D CB 0.561 41.329 40.800 -0.054 0.000 1.173 24 D HN 0.146 nan 8.370 nan 0.000 0.467 25 P HA 0.193 nan 4.420 nan 0.000 0.287 25 P C -0.744 176.563 177.300 0.012 0.000 1.294 25 P CA -0.266 62.838 63.100 0.007 0.000 0.776 25 P CB 0.703 32.410 31.700 0.010 0.000 0.889 26 L N 3.941 125.201 121.223 0.063 0.000 2.346 26 L HA 0.482 4.822 4.340 0.000 0.000 0.274 26 L C 0.097 177.072 176.870 0.176 0.000 1.007 26 L CA -1.255 53.644 54.840 0.097 0.000 0.818 26 L CB 2.103 44.220 42.059 0.096 0.000 1.284 26 L HN 0.214 nan 8.230 nan 0.000 0.424 27 L N 4.145 125.489 121.223 0.202 0.000 2.321 27 L HA 0.408 4.748 4.340 0.000 0.000 0.272 27 L C -0.524 176.462 176.870 0.193 0.000 1.050 27 L CA -0.239 54.729 54.840 0.213 0.000 0.893 27 L CB 1.111 43.327 42.059 0.262 0.000 1.272 27 L HN 0.277 nan 8.230 nan 0.000 0.435 28 V N 5.805 125.815 119.914 0.160 0.000 2.439 28 V HA 0.168 4.289 4.120 0.000 0.000 0.271 28 V C 0.974 177.063 176.094 -0.009 0.000 1.040 28 V CA 0.078 62.398 62.300 0.035 0.000 1.002 28 V CB 0.791 32.475 31.823 -0.232 0.000 1.000 28 V HN 0.812 nan 8.190 nan 0.000 0.477 29 E N 3.980 124.174 120.200 -0.010 0.000 2.201 29 E HA 0.282 4.632 4.350 0.000 0.000 0.193 29 E C -0.223 176.330 176.600 -0.079 0.000 0.957 29 E CA 0.351 56.736 56.400 -0.025 0.000 0.858 29 E CB 0.432 30.139 29.700 0.011 0.000 0.816 29 E HN 0.549 nan 8.360 nan 0.000 0.475 30 L N 1.324 122.479 121.223 -0.113 0.000 2.385 30 L HA 0.414 4.754 4.340 0.000 0.000 0.273 30 L C -0.821 175.894 176.870 -0.259 0.000 0.990 30 L CA -0.576 54.181 54.840 -0.138 0.000 0.821 30 L CB 2.040 44.058 42.059 -0.068 0.000 1.279 30 L HN -0.109 nan 8.230 nan 0.000 0.412 31 Q N 2.747 122.372 119.800 -0.292 0.000 2.454 31 Q HA 0.581 4.921 4.340 0.000 0.000 0.255 31 Q C -0.509 175.423 176.000 -0.114 0.000 1.034 31 Q CA -0.455 55.116 55.803 -0.386 0.000 0.736 31 Q CB 2.380 30.763 28.738 -0.591 0.000 1.210 31 Q HN 0.748 nan 8.270 nan 0.000 0.500 32 A N 2.005 124.825 122.820 -0.000 0.000 2.287 32 A HA 0.175 4.495 4.320 0.000 0.000 0.273 32 A C 0.839 178.370 177.584 -0.087 0.000 1.091 32 A CA -0.321 51.705 52.037 -0.019 0.000 0.817 32 A CB 0.493 19.513 19.000 0.033 0.000 1.069 32 A HN 0.803 nan 8.150 nan 0.000 0.492 33 E N 0.292 120.441 120.200 -0.086 0.000 2.209 33 E HA -0.196 4.154 4.350 0.000 0.000 0.196 33 E C 0.195 176.722 176.600 -0.121 0.000 0.993 33 E CA 1.367 57.688 56.400 -0.132 0.000 0.819 33 E CB -0.059 29.614 29.700 -0.045 0.000 0.745 33 E HN 0.811 nan 8.360 nan 0.000 0.477 34 D N -0.834 119.591 120.400 0.041 0.000 2.336 34 D HA -0.111 4.530 4.640 0.000 0.000 0.228 34 D C -0.458 176.080 176.300 0.397 0.000 1.120 34 D CA -0.422 53.729 54.000 0.252 0.000 0.839 34 D CB -0.570 40.389 40.800 0.266 0.000 0.932 34 D HN 0.175 nan 8.370 nan 0.000 0.509 35 Y N -2.361 117.987 120.300 0.080 0.000 3.929 35 Y HA -0.216 4.335 4.550 0.001 0.000 0.225 35 Y C -0.568 175.164 175.900 -0.281 0.000 1.200 35 Y CA 0.136 58.176 58.100 -0.101 0.000 1.791 35 Y CB -2.566 35.825 38.460 -0.116 0.000 1.561 35 Y HN 0.163 nan 8.280 nan 0.000 0.657 36 W N 0.225 121.469 121.300 -0.094 0.000 2.573 36 W HA 0.626 5.286 4.660 -0.000 0.000 0.326 36 W C -0.173 176.267 176.519 -0.131 0.000 1.049 36 W CA -0.833 56.393 57.345 -0.199 0.000 1.220 36 W CB 0.872 30.260 29.460 -0.120 0.000 1.373 36 W HN -0.077 nan 8.180 nan 0.000 0.507 37 Y N 2.016 122.049 120.300 -0.444 0.000 2.377 37 Y HA 0.253 4.804 4.550 0.001 0.000 0.339 37 Y C 0.381 176.013 175.900 -0.446 0.000 1.011 37 Y CA -1.340 56.414 58.100 -0.576 0.000 1.093 37 Y CB 1.909 39.768 38.460 -1.002 0.000 1.201 37 Y HN 0.165 nan 8.280 nan 0.000 0.455 38 E N 2.712 122.882 120.200 -0.051 0.000 2.156 38 E HA 0.657 5.008 4.350 0.000 0.000 0.279 38 E C -1.570 175.092 176.600 0.105 0.000 0.965 38 E CA -0.229 56.199 56.400 0.047 0.000 0.789 38 E CB 1.559 31.277 29.700 0.031 0.000 1.098 38 E HN 0.804 nan 8.360 nan 0.000 0.397 39 A N 4.102 127.067 122.820 0.242 0.000 2.593 39 A HA 0.461 4.782 4.320 0.000 0.000 0.290 39 A C -2.005 175.755 177.584 0.293 0.000 1.126 39 A CA -0.723 51.482 52.037 0.280 0.000 0.695 39 A CB 1.050 20.296 19.000 0.410 0.000 1.290 39 A HN 0.589 nan 8.150 nan 0.000 0.414 40 Y N 2.289 122.665 120.300 0.126 0.000 2.335 40 Y HA 0.484 5.034 4.550 0.000 0.000 0.339 40 Y C 0.325 176.278 175.900 0.088 0.000 0.987 40 Y CA -0.878 57.278 58.100 0.094 0.000 1.140 40 Y CB 0.843 39.344 38.460 0.067 0.000 1.173 40 Y HN 0.809 nan 8.280 nan 0.000 0.486 44 T N -2.031 112.449 114.554 -0.123 0.000 3.043 44 T HA 0.232 4.582 4.350 0.000 0.000 0.263 44 T C 1.432 176.070 174.700 -0.103 0.000 1.094 44 T CA 1.263 63.309 62.100 -0.090 0.000 1.127 44 T CB 0.585 69.413 68.868 -0.067 0.000 0.905 44 T HN 0.699 nan 8.240 nan 0.000 0.490 45 G N 1.292 109.944 108.800 -0.247 0.000 2.159 45 G HA2 -0.043 3.917 3.960 0.000 0.000 0.256 45 G HA3 -0.043 3.917 3.960 0.000 0.000 0.256 45 G C 0.276 175.155 174.900 -0.035 0.000 0.977 45 G CA 0.058 45.047 45.100 -0.184 0.000 0.652 45 G HN 1.177 nan 8.290 nan 0.000 0.531 46 A N -0.764 122.000 122.820 -0.093 0.000 2.271 46 A HA 0.911 5.232 4.320 0.000 0.000 0.288 46 A C 0.441 178.085 177.584 0.100 0.000 1.094 46 A CA 0.019 52.078 52.037 0.036 0.000 0.828 46 A CB 0.769 19.785 19.000 0.027 0.000 1.091 46 A HN 0.510 nan 8.150 nan 0.000 0.493 47 R N -1.244 119.353 120.500 0.162 0.000 2.740 47 R HA 0.736 5.077 4.340 0.000 0.000 0.282 47 R C 0.077 176.479 176.300 0.170 0.000 0.969 47 R CA 0.711 56.931 56.100 0.200 0.000 0.918 47 R CB 2.172 32.585 30.300 0.189 0.000 1.175 47 R HN 1.524 nan 8.270 nan 0.000 0.464 48 G N -0.018 108.902 108.800 0.199 0.000 2.324 48 G HA2 0.323 4.283 3.960 0.000 0.000 0.293 48 G HA3 0.323 4.283 3.960 0.000 0.000 0.293 48 G C -1.584 173.481 174.900 0.275 0.000 1.297 48 G CA -0.252 44.974 45.100 0.210 0.000 0.853 48 G HN 0.659 nan 8.290 nan 0.000 0.535 49 V N -1.521 118.565 119.914 0.285 0.000 2.850 49 V HA 1.006 5.127 4.120 0.000 0.000 0.315 49 V C -0.242 176.175 176.094 0.539 0.000 1.064 49 V CA -0.743 61.748 62.300 0.317 0.000 0.979 49 V CB 1.125 33.080 31.823 0.220 0.000 1.039 49 V HN 1.940 nan 8.190 nan 0.000 0.452 50 F N -0.606 119.526 119.950 0.303 0.000 2.693 50 F HA 0.884 5.411 4.527 0.000 0.000 0.309 50 F C -3.341 172.153 175.800 -0.509 0.000 1.129 50 F CA -2.789 55.112 58.000 -0.165 0.000 0.948 50 F CB 0.929 39.759 39.000 -0.283 0.000 1.315 50 F HN 0.337 nan 8.300 nan 0.000 0.447 51 P HA 0.196 nan 4.420 nan 0.000 0.263 51 P C 0.420 177.403 177.300 -0.529 0.000 1.195 51 P CA 0.660 63.175 63.100 -0.976 0.000 0.762 51 P CB 1.130 32.261 31.700 -0.949 0.000 0.799 52 A N 3.679 126.019 122.820 -0.801 0.000 1.940 52 A HA -0.266 4.055 4.320 0.000 0.000 0.221 52 A C 1.402 178.624 177.584 -0.603 0.000 1.190 52 A CA 1.843 53.135 52.037 -1.241 0.000 0.647 52 A CB -1.919 16.205 19.000 -1.461 0.000 0.821 52 A HN 0.613 nan 8.150 nan 0.000 0.457 53 Y N -2.686 117.546 120.300 -0.113 0.000 2.632 53 Y HA -0.038 4.512 4.550 0.001 0.000 0.301 53 Y C 1.512 177.557 175.900 0.242 0.000 1.172 53 Y CA 0.464 58.612 58.100 0.079 0.000 1.328 53 Y CB -0.325 38.178 38.460 0.072 0.000 1.016 53 Y HN 0.417 nan 8.280 nan 0.000 0.529 54 Y N -0.163 120.261 120.300 0.208 0.000 2.546 54 Y HA 0.340 4.890 4.550 0.000 0.000 0.287 54 Y C 0.967 176.909 175.900 0.071 0.000 1.158 54 Y CA -0.332 57.911 58.100 0.239 0.000 1.307 54 Y CB -0.012 38.515 38.460 0.111 0.000 1.036 54 Y HN -0.033 nan 8.280 nan 0.000 0.532 55 A N 0.510 123.491 122.820 0.268 0.000 2.449 55 A HA 0.715 5.035 4.320 0.000 0.000 0.302 55 A C -0.847 176.907 177.584 0.284 0.000 1.048 55 A CA -0.735 51.435 52.037 0.222 0.000 0.708 55 A CB 0.954 20.146 19.000 0.319 0.000 1.274 55 A HN 0.205 nan 8.150 nan 0.000 0.410 56 I N -1.109 119.590 120.570 0.215 0.000 2.603 56 I HA 0.613 4.783 4.170 0.000 0.000 0.300 56 I C -0.089 176.085 176.117 0.096 0.000 1.017 56 I CA -0.708 60.700 61.300 0.178 0.000 1.098 56 I CB 1.793 39.821 38.000 0.048 0.000 1.279 56 I HN 0.679 nan 8.210 nan 0.000 0.437 57 E N 3.378 123.531 120.200 -0.078 0.000 2.418 57 E HA 0.182 4.533 4.350 0.000 0.000 0.261 57 E C -0.137 176.361 176.600 -0.170 0.000 1.070 57 E CA -0.473 55.699 56.400 -0.380 0.000 0.931 57 E CB 1.189 30.697 29.700 -0.322 0.000 0.954 57 E HN 0.567 nan 8.360 nan 0.000 0.439 58 V N 0.011 119.825 119.914 -0.166 0.000 2.924 58 V HA 0.211 4.332 4.120 0.000 0.000 0.305 58 V C 0.519 176.574 176.094 -0.065 0.000 1.073 58 V CA -0.454 61.800 62.300 -0.078 0.000 1.098 58 V CB 0.899 32.690 31.823 -0.053 0.000 1.000 58 V HN 0.840 nan 8.190 nan 0.000 0.484 59 T N 0.100 114.629 114.554 -0.041 0.000 2.889 59 T HA 0.654 5.005 4.350 0.000 0.000 0.278 59 T C -0.175 174.510 174.700 -0.024 0.000 0.995 59 T CA -0.543 61.538 62.100 -0.032 0.000 0.966 59 T CB 1.045 69.898 68.868 -0.024 0.000 1.237 59 T HN 1.069 nan 8.240 nan 0.000 0.591 60 K N 0.000 120.389 120.400 -0.019 0.000 0.000 60 K HA 0.000 4.320 4.320 0.000 0.000 0.000 60 K CA 0.000 56.279 56.287 -0.014 0.000 0.000 60 K CB 0.000 32.493 32.500 -0.012 0.000 0.000 60 K HN 0.000 nan 8.250 nan 0.000 0.000