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 1k1f_1_B DATA FIRST_RESID 2 DATA SEQUENCE VDPVGFAEAW KAQFPDSEPP RXELRSVGDI EQELERAKAS IRRLEQEVNQ DATA SEQUENCE ERFRXIYLQT LLAKEK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.091 176.094 -0.006 0.000 1.182 2 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 2 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 3 D N 3.539 123.942 120.400 0.005 0.000 2.302 3 D HA 0.564 5.204 4.640 0.001 0.000 0.248 3 D C -2.163 174.157 176.300 0.033 0.000 1.094 3 D CA -0.440 53.569 54.000 0.016 0.000 0.897 3 D CB 2.198 43.008 40.800 0.017 0.000 1.200 3 D HN 0.269 nan 8.370 nan 0.000 0.429 4 P HA 0.303 nan 4.420 nan 0.000 0.306 4 P C -0.068 177.297 177.300 0.109 0.000 1.415 4 P CA -0.536 62.629 63.100 0.108 0.000 0.959 4 P CB 2.006 33.802 31.700 0.161 0.000 1.003 5 V N 1.610 121.586 119.914 0.103 0.000 3.159 5 V HA 0.164 4.285 4.120 0.001 0.000 0.234 5 V C 2.090 178.238 176.094 0.090 0.000 1.313 5 V CA 1.300 63.646 62.300 0.078 0.000 1.271 5 V CB -0.455 31.400 31.823 0.053 0.000 1.053 5 V HN 0.615 nan 8.190 nan 0.000 0.476 6 G N -0.152 108.713 108.800 0.108 0.000 2.403 6 G HA2 -0.246 3.714 3.960 0.001 0.000 0.216 6 G HA3 -0.246 3.714 3.960 0.001 0.000 0.216 6 G C 1.473 176.469 174.900 0.161 0.000 1.154 6 G CA 1.052 46.219 45.100 0.112 0.000 0.784 6 G HN 0.416 nan 8.290 nan 0.000 0.538 7 F N 2.465 122.461 119.950 0.076 0.000 2.084 7 F HA 0.164 4.691 4.527 0.001 0.000 0.296 7 F C 2.750 178.646 175.800 0.160 0.000 1.111 7 F CA 1.088 59.157 58.000 0.115 0.000 1.224 7 F CB -0.561 38.488 39.000 0.082 0.000 0.991 7 F HN 0.228 nan 8.300 nan 0.000 0.471 8 A N 0.603 123.452 122.820 0.049 0.000 1.849 8 A HA -0.289 4.031 4.320 0.001 0.000 0.217 8 A C 2.128 179.714 177.584 0.003 0.000 1.202 8 A CA 2.278 54.294 52.037 -0.036 0.000 0.629 8 A CB -1.286 17.737 19.000 0.039 0.000 0.834 8 A HN 0.579 nan 8.150 nan 0.000 0.447 9 E N -0.401 119.818 120.200 0.031 0.000 2.118 9 E HA -0.153 4.197 4.350 0.001 0.000 0.195 9 E C 2.260 178.870 176.600 0.016 0.000 0.992 9 E CA 1.045 57.464 56.400 0.031 0.000 0.804 9 E CB -0.345 29.373 29.700 0.030 0.000 0.741 9 E HN 0.639 nan 8.360 nan 0.000 0.458 10 A N 1.711 124.533 122.820 0.004 0.000 1.933 10 A HA -0.184 4.137 4.320 0.001 0.000 0.218 10 A C 1.892 179.453 177.584 -0.037 0.000 1.175 10 A CA 0.989 53.016 52.037 -0.016 0.000 0.628 10 A CB -0.930 18.088 19.000 0.029 0.000 0.814 10 A HN 0.562 nan 8.150 nan 0.000 0.444 11 W N 1.202 122.343 121.300 -0.264 0.000 2.354 11 W HA -0.173 4.487 4.660 0.001 0.000 0.315 11 W C 1.599 178.116 176.519 -0.004 0.000 1.206 11 W CA 2.103 59.351 57.345 -0.162 0.000 1.290 11 W CB -0.286 28.942 29.460 -0.386 0.000 1.152 11 W HN 0.329 nan 8.180 nan 0.000 0.489 12 K N 0.113 120.610 120.400 0.161 0.000 2.288 12 K HA -0.035 4.285 4.320 0.001 0.000 0.201 12 K C 1.962 178.527 176.600 -0.058 0.000 1.048 12 K CA 1.000 57.333 56.287 0.076 0.000 0.956 12 K CB -0.331 32.231 32.500 0.105 0.000 0.746 12 K HN 0.057 nan 8.250 nan 0.000 0.461 13 A N 0.847 123.609 122.820 -0.096 0.000 2.238 13 A HA -0.040 4.280 4.320 0.001 0.000 0.208 13 A C 1.594 179.015 177.584 -0.272 0.000 1.177 13 A CA 0.689 52.642 52.037 -0.140 0.000 0.804 13 A CB 0.070 19.011 19.000 -0.097 0.000 0.823 13 A HN 0.215 nan 8.150 nan 0.000 0.482 14 Q N -1.803 117.716 119.800 -0.468 0.000 2.577 14 Q HA 0.212 4.553 4.340 0.001 0.000 0.242 14 Q C -0.746 174.657 176.000 -0.995 0.000 0.818 14 Q CA 0.411 55.680 55.803 -0.890 0.000 0.962 14 Q CB 0.535 28.373 28.738 -1.499 0.000 1.272 14 Q HN 0.656 nan 8.270 nan 0.000 0.593 15 F N 1.453 121.186 119.950 -0.361 0.000 2.449 15 F HA 0.400 4.927 4.527 0.001 0.000 0.344 15 F C -2.169 173.491 175.800 -0.234 0.000 1.180 15 F CA -2.131 55.658 58.000 -0.350 0.000 1.209 15 F CB 0.975 39.632 39.000 -0.572 0.000 1.440 15 F HN -0.098 nan 8.300 nan 0.000 0.526 16 P HA 0.038 nan 4.420 nan 0.000 0.271 16 P C -0.477 176.850 177.300 0.044 0.000 1.535 16 P CA 0.709 63.816 63.100 0.013 0.000 0.820 16 P CB 0.065 31.754 31.700 -0.019 0.000 1.606 17 D N -1.018 119.423 120.400 0.068 0.000 3.007 17 D HA 0.109 4.749 4.640 0.001 0.000 0.363 17 D C -0.144 176.213 176.300 0.094 0.000 1.474 17 D CA 0.133 54.174 54.000 0.069 0.000 0.767 17 D CB 0.600 41.427 40.800 0.045 0.000 1.227 17 D HN 0.153 nan 8.370 nan 0.000 0.471 18 S N -0.805 114.989 115.700 0.157 0.000 2.615 18 S HA 0.537 5.008 4.470 0.001 0.000 0.269 18 S C -0.861 173.920 174.600 0.301 0.000 1.161 18 S CA -0.940 57.389 58.200 0.214 0.000 0.817 18 S CB 2.202 65.538 63.200 0.228 0.000 1.131 18 S HN -0.171 nan 8.310 nan 0.000 0.467 19 E N 1.234 121.573 120.200 0.232 0.000 2.366 19 E HA 0.505 4.856 4.350 0.001 0.000 0.266 19 E C -2.715 173.896 176.600 0.019 0.000 1.051 19 E CA -1.815 54.658 56.400 0.122 0.000 0.884 19 E CB -0.132 29.596 29.700 0.047 0.000 1.006 19 E HN 0.395 nan 8.360 nan 0.000 0.417 20 P HA 0.149 nan 4.420 nan 0.000 0.276 20 P C -2.403 174.609 177.300 -0.481 0.000 1.243 20 P CA -1.120 61.687 63.100 -0.490 0.000 0.768 20 P CB 0.074 31.628 31.700 -0.243 0.000 0.856 21 P HA 0.007 nan 4.420 nan 0.000 0.263 21 P C 0.149 177.323 177.300 -0.210 0.000 1.168 21 P CA 0.593 63.438 63.100 -0.425 0.000 0.759 21 P CB 0.451 31.899 31.700 -0.421 0.000 0.782 25 L N 2.926 124.123 121.223 -0.044 0.000 2.456 25 L HA 0.382 4.723 4.340 0.001 0.000 0.277 25 L C 1.330 178.178 176.870 -0.036 0.000 1.124 25 L CA 0.331 55.143 54.840 -0.047 0.000 0.880 25 L CB 0.240 42.261 42.059 -0.063 0.000 1.192 25 L HN 0.405 nan 8.230 nan 0.000 0.463 26 R N 1.278 121.760 120.500 -0.031 0.000 4.126 26 R HA 0.157 4.498 4.340 0.001 0.000 0.128 26 R C 0.695 176.981 176.300 -0.023 0.000 0.687 26 R CA -0.089 55.996 56.100 -0.024 0.000 1.049 26 R CB -0.026 30.262 30.300 -0.020 0.000 1.559 26 R HN 0.426 nan 8.270 nan 0.000 0.455 27 S N 0.036 115.722 115.700 -0.023 0.000 2.652 27 S HA 0.279 4.749 4.470 0.001 0.000 0.270 27 S C 1.227 175.813 174.600 -0.023 0.000 1.243 27 S CA -0.563 57.624 58.200 -0.021 0.000 0.999 27 S CB 1.806 64.996 63.200 -0.018 0.000 0.973 27 S HN 0.141 nan 8.310 nan 0.000 0.544 28 V N 3.186 123.088 119.914 -0.020 0.000 2.427 28 V HA 0.029 4.150 4.120 0.001 0.000 0.248 28 V C 2.635 178.717 176.094 -0.021 0.000 1.051 28 V CA 2.253 64.540 62.300 -0.021 0.000 1.048 28 V CB -1.454 30.359 31.823 -0.017 0.000 0.666 28 V HN 1.033 nan 8.190 nan 0.000 0.456 29 G N -0.622 108.167 108.800 -0.018 0.000 2.422 29 G HA2 -0.239 3.721 3.960 0.001 0.000 0.218 29 G HA3 -0.239 3.721 3.960 0.001 0.000 0.218 29 G C 1.284 176.173 174.900 -0.019 0.000 1.146 29 G CA 1.024 46.114 45.100 -0.017 0.000 0.769 29 G HN 0.521 nan 8.290 nan 0.000 0.547 30 D N 0.326 120.713 120.400 -0.023 0.000 2.162 30 D HA -0.009 4.631 4.640 0.001 0.000 0.203 30 D C 2.588 178.869 176.300 -0.032 0.000 0.967 30 D CA 0.335 54.319 54.000 -0.026 0.000 0.840 30 D CB 0.132 40.916 40.800 -0.028 0.000 0.972 30 D HN 0.336 nan 8.370 nan 0.000 0.482 31 I N 1.764 122.313 120.570 -0.036 0.000 2.099 31 I HA -0.275 3.896 4.170 0.001 0.000 0.239 31 I C 2.423 178.519 176.117 -0.036 0.000 1.066 31 I CA 1.292 62.566 61.300 -0.044 0.000 1.324 31 I CB -0.293 37.679 38.000 -0.046 0.000 1.037 31 I HN -0.037 nan 8.210 nan 0.000 0.401 32 E N 0.340 120.523 120.200 -0.027 0.000 2.065 32 E HA -0.373 3.978 4.350 0.001 0.000 0.201 32 E C 2.111 178.700 176.600 -0.019 0.000 1.016 32 E CA 1.957 58.344 56.400 -0.021 0.000 0.818 32 E CB -0.287 29.403 29.700 -0.017 0.000 0.749 32 E HN 0.484 nan 8.360 nan 0.000 0.453 33 Q N 0.978 120.767 119.800 -0.019 0.000 2.077 33 Q HA -0.286 4.055 4.340 0.001 0.000 0.206 33 Q C 2.072 178.062 176.000 -0.017 0.000 0.989 33 Q CA 2.116 57.909 55.803 -0.016 0.000 0.853 33 Q CB -0.061 28.667 28.738 -0.017 0.000 0.907 33 Q HN 0.083 nan 8.270 nan 0.000 0.418 34 E N -0.209 119.977 120.200 -0.024 0.000 2.106 34 E HA -0.159 4.192 4.350 0.001 0.000 0.192 34 E C 1.733 178.321 176.600 -0.020 0.000 0.984 34 E CA 0.957 57.342 56.400 -0.026 0.000 0.806 34 E CB -0.345 29.331 29.700 -0.040 0.000 0.750 34 E HN 0.444 nan 8.360 nan 0.000 0.458 35 L N 0.600 121.810 121.223 -0.023 0.000 2.131 35 L HA -0.089 4.252 4.340 0.001 0.000 0.210 35 L C 1.952 178.818 176.870 -0.006 0.000 1.092 35 L CA 1.738 56.569 54.840 -0.016 0.000 0.759 35 L CB -0.332 41.715 42.059 -0.019 0.000 0.903 35 L HN 0.056 nan 8.230 nan 0.000 0.435 36 E N 0.170 120.366 120.200 -0.008 0.000 2.107 36 E HA -0.146 4.204 4.350 0.001 0.000 0.191 36 E C 2.239 178.838 176.600 -0.001 0.000 0.982 36 E CA 1.201 57.599 56.400 -0.004 0.000 0.809 36 E CB -0.107 29.589 29.700 -0.006 0.000 0.756 36 E HN 0.612 nan 8.360 nan 0.000 0.459 37 R N -0.440 120.059 120.500 -0.002 0.000 2.275 37 R HA 0.256 4.597 4.340 0.001 0.000 0.199 37 R C 1.886 178.191 176.300 0.007 0.000 0.989 37 R CA 0.851 56.951 56.100 0.001 0.000 1.016 37 R CB -0.023 30.276 30.300 -0.002 0.000 0.918 37 R HN 0.065 nan 8.270 nan 0.000 0.473 38 A N 2.298 125.124 122.820 0.010 0.000 1.930 38 A HA -0.019 4.302 4.320 0.001 0.000 0.215 38 A C 1.816 179.413 177.584 0.021 0.000 1.176 38 A CA 0.767 52.817 52.037 0.022 0.000 0.632 38 A CB -0.077 18.939 19.000 0.027 0.000 0.819 38 A HN 0.261 nan 8.150 nan 0.000 0.445 39 K N -0.007 120.402 120.400 0.015 0.000 2.217 39 K HA 0.070 4.390 4.320 0.001 0.000 0.202 39 K C 2.118 178.724 176.600 0.011 0.000 1.051 39 K CA 0.878 57.173 56.287 0.014 0.000 0.952 39 K CB -0.197 32.309 32.500 0.009 0.000 0.736 39 K HN 0.412 nan 8.250 nan 0.000 0.453 40 A N 1.008 123.833 122.820 0.008 0.000 1.929 40 A HA -0.076 4.244 4.320 0.001 0.000 0.216 40 A C 2.161 179.750 177.584 0.008 0.000 1.176 40 A CA 1.396 53.437 52.037 0.006 0.000 0.628 40 A CB -0.265 18.737 19.000 0.004 0.000 0.816 40 A HN 0.116 nan 8.150 nan 0.000 0.444 41 S N -0.085 115.622 115.700 0.012 0.000 2.357 41 S HA -0.046 4.424 4.470 0.001 0.000 0.221 41 S C 1.821 176.429 174.600 0.013 0.000 1.031 41 S CA 1.213 59.420 58.200 0.013 0.000 0.982 41 S CB -0.451 62.759 63.200 0.017 0.000 0.853 41 S HN 0.535 nan 8.310 nan 0.000 0.458 42 I N 1.587 122.167 120.570 0.016 0.000 2.091 42 I HA -0.257 3.913 4.170 0.001 0.000 0.239 42 I C 2.613 178.738 176.117 0.013 0.000 1.061 42 I CA 1.409 62.719 61.300 0.017 0.000 1.317 42 I CB -0.389 37.623 38.000 0.021 0.000 1.031 42 I HN 0.188 nan 8.210 nan 0.000 0.401 43 R N 0.076 120.583 120.500 0.011 0.000 2.200 43 R HA -0.202 4.138 4.340 0.001 0.000 0.234 43 R C 2.362 178.666 176.300 0.006 0.000 1.127 43 R CA 1.233 57.338 56.100 0.008 0.000 0.989 43 R CB -0.356 29.947 30.300 0.005 0.000 0.869 43 R HN 0.384 nan 8.270 nan 0.000 0.459 44 R N 0.235 120.739 120.500 0.008 0.000 2.066 44 R HA -0.032 4.308 4.340 0.001 0.000 0.224 44 R C 1.831 178.137 176.300 0.009 0.000 1.122 44 R CA 0.656 56.760 56.100 0.007 0.000 0.974 44 R CB -0.030 30.274 30.300 0.007 0.000 0.871 44 R HN 0.007 nan 8.270 nan 0.000 0.435 45 L N 1.283 122.512 121.223 0.011 0.000 2.141 45 L HA -0.058 4.282 4.340 0.001 0.000 0.209 45 L C 2.152 179.030 176.870 0.014 0.000 1.094 45 L CA 1.613 56.460 54.840 0.012 0.000 0.763 45 L CB -0.699 41.366 42.059 0.010 0.000 0.908 45 L HN 0.230 nan 8.230 nan 0.000 0.437 46 E N -0.366 119.842 120.200 0.013 0.000 2.072 46 E HA -0.241 4.109 4.350 0.001 0.000 0.191 46 E C 2.216 178.824 176.600 0.014 0.000 0.985 46 E CA 1.237 57.646 56.400 0.015 0.000 0.801 46 E CB -0.096 29.611 29.700 0.013 0.000 0.750 46 E HN 0.525 nan 8.360 nan 0.000 0.452 47 Q N -0.091 119.715 119.800 0.010 0.000 2.172 47 Q HA -0.119 4.221 4.340 0.001 0.000 0.200 47 Q C 1.641 177.650 176.000 0.015 0.000 0.964 47 Q CA 1.173 56.980 55.803 0.006 0.000 0.855 47 Q CB 0.074 28.811 28.738 -0.002 0.000 0.918 47 Q HN 0.352 nan 8.270 nan 0.000 0.444 48 E N -0.353 119.858 120.200 0.019 0.000 2.208 48 E HA -0.110 4.241 4.350 0.001 0.000 0.193 48 E C 1.985 178.607 176.600 0.036 0.000 0.988 48 E CA 1.048 57.464 56.400 0.027 0.000 0.828 48 E CB 0.251 29.965 29.700 0.023 0.000 0.763 48 E HN 0.243 nan 8.360 nan 0.000 0.478 49 V N 1.742 121.675 119.914 0.032 0.000 2.453 49 V HA -0.206 3.915 4.120 0.001 0.000 0.247 49 V C 1.775 177.899 176.094 0.051 0.000 1.048 49 V CA 1.583 63.906 62.300 0.038 0.000 1.049 49 V CB -0.647 31.194 31.823 0.030 0.000 0.672 49 V HN 0.254 nan 8.190 nan 0.000 0.457 50 N N -0.116 118.612 118.700 0.046 0.000 2.188 50 N HA -0.198 4.542 4.740 0.001 0.000 0.184 50 N C 1.965 177.532 175.510 0.096 0.000 1.018 50 N CA 1.071 54.155 53.050 0.057 0.000 0.858 50 N CB -0.113 38.390 38.487 0.026 0.000 0.989 50 N HN 0.561 nan 8.380 nan 0.000 0.426 51 Q N 0.549 120.399 119.800 0.083 0.000 2.124 51 Q HA -0.168 4.172 4.340 0.001 0.000 0.202 51 Q C 1.652 177.759 176.000 0.179 0.000 0.977 51 Q CA 1.107 56.989 55.803 0.131 0.000 0.850 51 Q CB 0.076 28.863 28.738 0.081 0.000 0.901 51 Q HN 0.258 nan 8.270 nan 0.000 0.429 52 E N 0.705 120.973 120.200 0.114 0.000 2.072 52 E HA -0.120 4.231 4.350 0.001 0.000 0.191 52 E C 1.787 178.444 176.600 0.096 0.000 0.985 52 E CA 1.096 57.551 56.400 0.092 0.000 0.801 52 E CB 0.135 29.871 29.700 0.060 0.000 0.750 52 E HN 0.164 nan 8.360 nan 0.000 0.452 53 R N -0.840 119.722 120.500 0.105 0.000 2.105 53 R HA -0.137 4.204 4.340 0.001 0.000 0.239 53 R C 2.245 178.631 176.300 0.142 0.000 1.135 53 R CA 1.369 57.529 56.100 0.100 0.000 0.967 53 R CB -0.465 29.890 30.300 0.093 0.000 0.861 53 R HN 0.232 nan 8.270 nan 0.000 0.442 54 F N 2.112 122.083 119.950 0.034 0.000 2.113 54 F HA -0.093 4.435 4.527 0.001 0.000 0.297 54 F C 1.486 177.333 175.800 0.077 0.000 1.103 54 F CA 0.907 58.932 58.000 0.042 0.000 1.248 54 F CB -0.289 38.724 39.000 0.021 0.000 0.999 54 F HN -0.178 nan 8.300 nan 0.000 0.475 58 Y N 3.164 123.291 120.300 -0.288 0.000 2.114 58 Y HA -0.202 4.348 4.550 0.001 0.000 0.282 58 Y C 2.143 177.944 175.900 -0.166 0.000 1.165 58 Y CA 2.316 60.248 58.100 -0.281 0.000 1.148 58 Y CB -0.347 37.836 38.460 -0.461 0.000 0.972 58 Y HN 0.115 nan 8.280 nan 0.000 0.504 59 L N -0.248 120.782 121.223 -0.322 0.000 2.141 59 L HA -0.200 4.141 4.340 0.001 0.000 0.209 59 L C 2.529 179.242 176.870 -0.261 0.000 1.094 59 L CA 1.507 56.129 54.840 -0.364 0.000 0.763 59 L CB -0.587 41.375 42.059 -0.162 0.000 0.908 59 L HN 0.229 nan 8.230 nan 0.000 0.437 60 Q N -0.182 119.514 119.800 -0.172 0.000 2.079 60 Q HA -0.160 4.181 4.340 0.001 0.000 0.200 60 Q C 2.100 178.025 176.000 -0.125 0.000 0.974 60 Q CA 2.154 57.886 55.803 -0.119 0.000 0.840 60 Q CB -0.159 28.536 28.738 -0.072 0.000 0.898 60 Q HN 0.291 nan 8.270 nan 0.000 0.430 61 T N 0.540 115.010 114.554 -0.141 0.000 2.985 61 T HA -0.030 4.320 4.350 0.001 0.000 0.266 61 T C 1.451 176.058 174.700 -0.155 0.000 1.076 61 T CA 0.668 62.700 62.100 -0.113 0.000 1.135 61 T CB -0.168 68.659 68.868 -0.070 0.000 0.890 61 T HN 0.188 nan 8.240 nan 0.000 0.480 62 L N 1.285 122.342 121.223 -0.277 0.000 2.017 62 L HA 0.031 4.371 4.340 0.001 0.000 0.208 62 L C 2.090 178.853 176.870 -0.177 0.000 1.073 62 L CA 1.586 56.253 54.840 -0.288 0.000 0.745 62 L CB -0.823 40.931 42.059 -0.508 0.000 0.894 62 L HN 0.243 nan 8.230 nan 0.000 0.432 63 L N -0.956 120.167 121.223 -0.168 0.000 1.989 63 L HA -0.273 4.067 4.340 0.001 0.000 0.211 63 L C 2.603 179.425 176.870 -0.081 0.000 1.071 63 L CA 1.395 56.169 54.840 -0.109 0.000 0.749 63 L CB -0.981 41.021 42.059 -0.094 0.000 0.890 63 L HN 0.460 nan 8.230 nan 0.000 0.431 64 A N 1.389 124.162 122.820 -0.078 0.000 2.067 64 A HA -0.365 3.956 4.320 0.001 0.000 0.218 64 A C 2.173 179.730 177.584 -0.046 0.000 1.395 64 A CA 2.987 54.991 52.037 -0.055 0.000 0.821 64 A CB -1.113 17.856 19.000 -0.051 0.000 0.822 64 A HN 0.561 nan 8.150 nan 0.000 0.502 65 K N -0.776 119.597 120.400 -0.046 0.000 2.286 65 K HA -0.185 4.136 4.320 0.001 0.000 0.203 65 K C 0.439 177.019 176.600 -0.034 0.000 1.045 65 K CA 1.837 58.104 56.287 -0.034 0.000 0.935 65 K CB -0.228 32.253 32.500 -0.031 0.000 0.737 65 K HN 0.496 nan 8.250 nan 0.000 0.460 66 E N 0.992 121.166 120.200 -0.044 0.000 2.419 66 E HA 0.178 4.528 4.350 0.001 0.000 0.190 66 E C -0.324 176.256 176.600 -0.034 0.000 1.040 66 E CA 0.164 56.541 56.400 -0.039 0.000 0.900 66 E CB 0.574 30.245 29.700 -0.048 0.000 1.054 66 E HN 0.347 nan 8.360 nan 0.000 0.462 67 K N 0.000 120.381 120.400 -0.032 0.000 2.780 67 K HA 0.000 4.321 4.320 0.001 0.000 0.191 67 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 67 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 67 K HN 0.000 nan 8.250 nan 0.000 0.543