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 1gzr_1_B DATA FIRST_RESID 3 DATA SEQUENCE ETLcGAELVD ALQFVcGDRG FYFNKPTGYG SSSXXXPQTG IVDEccFRSc DATA SEQUENCE DLRRLEMYcA PLKP 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.596 176.600 -0.007 0.000 1.382 3 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 3 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 4 T N -0.325 114.225 114.554 -0.006 0.000 2.831 4 T HA 0.724 5.076 4.350 0.004 0.000 0.287 4 T C -1.585 173.102 174.700 -0.022 0.000 1.070 4 T CA -0.582 61.513 62.100 -0.008 0.000 1.010 4 T CB 1.084 69.959 68.868 0.013 0.000 1.264 4 T HN 0.131 nan 8.240 nan 0.000 0.532 5 L N 1.509 122.710 121.223 -0.035 0.000 2.404 5 L HA 0.625 4.967 4.340 0.004 0.000 0.272 5 L C -1.006 175.827 176.870 -0.061 0.000 0.980 5 L CA -0.801 54.008 54.840 -0.052 0.000 0.836 5 L CB 1.680 43.697 42.059 -0.070 0.000 1.238 5 L HN 0.638 nan 8.230 nan 0.000 0.408 6 c N 1.608 120.180 118.600 -0.047 0.000 2.889 6 c HA 0.875 5.448 4.570 0.004 0.000 0.307 6 c C 1.212 175.278 174.090 -0.040 0.000 1.251 6 c CA 0.163 56.464 56.329 -0.047 0.000 1.593 6 c CB 1.256 43.758 42.510 -0.014 0.000 2.104 6 c HN 1.103 nan 8.230 nan 0.000 0.476 7 G N 1.832 110.605 108.800 -0.045 0.000 2.651 7 G HA2 -0.144 3.818 3.960 0.004 0.000 0.315 7 G HA3 -0.144 3.818 3.960 0.004 0.000 0.315 7 G C 1.250 176.134 174.900 -0.026 0.000 1.258 7 G CA 0.933 46.011 45.100 -0.036 0.000 1.002 7 G HN 1.704 nan 8.290 nan 0.000 0.551 8 A N -0.712 122.097 122.820 -0.018 0.000 1.902 8 A HA 0.056 4.378 4.320 0.004 0.000 0.217 8 A C 2.198 179.768 177.584 -0.022 0.000 1.181 8 A CA 2.370 54.401 52.037 -0.011 0.000 0.623 8 A CB -0.548 18.449 19.000 -0.005 0.000 0.818 8 A HN 0.772 nan 8.150 nan 0.000 0.443 9 E N -0.803 119.379 120.200 -0.031 0.000 2.077 9 E HA -0.189 4.163 4.350 0.004 0.000 0.193 9 E C 1.935 178.496 176.600 -0.065 0.000 0.989 9 E CA 1.182 57.555 56.400 -0.044 0.000 0.800 9 E CB -0.258 29.416 29.700 -0.043 0.000 0.746 9 E HN 0.495 nan 8.360 nan 0.000 0.452 10 L N 0.791 121.974 121.223 -0.066 0.000 2.046 10 L HA -0.155 4.187 4.340 0.004 0.000 0.208 10 L C 2.221 179.008 176.870 -0.139 0.000 1.077 10 L CA 1.383 56.166 54.840 -0.095 0.000 0.747 10 L CB -0.370 41.643 42.059 -0.075 0.000 0.896 10 L HN -0.068 nan 8.230 nan 0.000 0.432 11 V N -0.346 119.510 119.914 -0.097 0.000 2.295 11 V HA -0.286 3.836 4.120 0.004 0.000 0.246 11 V C 2.385 178.368 176.094 -0.186 0.000 1.049 11 V CA 1.927 64.124 62.300 -0.171 0.000 1.024 11 V CB -0.778 31.045 31.823 0.001 0.000 0.648 11 V HN 0.441 nan 8.190 nan 0.000 0.447 12 D N 0.227 120.583 120.400 -0.073 0.000 2.116 12 D HA -0.192 4.451 4.640 0.004 0.000 0.193 12 D C 2.210 178.489 176.300 -0.034 0.000 0.998 12 D CA 1.851 55.835 54.000 -0.026 0.000 0.836 12 D CB -0.240 40.550 40.800 -0.017 0.000 0.951 12 D HN 0.411 nan 8.370 nan 0.000 0.449 13 A N 0.232 122.999 122.820 -0.087 0.000 1.902 13 A HA -0.132 4.190 4.320 0.004 0.000 0.217 13 A C 2.515 180.048 177.584 -0.085 0.000 1.181 13 A CA 1.022 53.011 52.037 -0.080 0.000 0.623 13 A CB -0.755 18.181 19.000 -0.107 0.000 0.818 13 A HN 0.293 nan 8.150 nan 0.000 0.443 14 L N -1.005 120.065 121.223 -0.256 0.000 2.093 14 L HA -0.207 4.135 4.340 0.004 0.000 0.208 14 L C 2.874 179.599 176.870 -0.242 0.000 1.085 14 L CA 1.250 55.857 54.840 -0.387 0.000 0.755 14 L CB -0.474 41.005 42.059 -0.967 0.000 0.904 14 L HN 0.485 nan 8.230 nan 0.000 0.435 15 Q N -0.920 118.760 119.800 -0.200 0.000 2.124 15 Q HA -0.229 4.113 4.340 0.004 0.000 0.202 15 Q C 2.119 178.189 176.000 0.118 0.000 0.977 15 Q CA 1.798 57.656 55.803 0.092 0.000 0.850 15 Q CB -0.085 28.730 28.738 0.129 0.000 0.901 15 Q HN 0.454 nan 8.270 nan 0.000 0.429 16 F N -0.075 119.856 119.950 -0.031 0.000 2.187 16 F HA -0.136 4.393 4.527 0.004 0.000 0.295 16 F C 1.971 177.763 175.800 -0.013 0.000 1.091 16 F CA 0.687 58.679 58.000 -0.015 0.000 1.308 16 F CB 0.129 39.113 39.000 -0.027 0.000 1.030 16 F HN -0.215 nan 8.300 nan 0.000 0.487 17 V N -0.730 119.335 119.914 0.251 0.000 2.379 17 V HA -0.303 3.819 4.120 0.004 0.000 0.245 17 V C 2.330 178.448 176.094 0.041 0.000 1.044 17 V CA 1.840 64.227 62.300 0.145 0.000 1.036 17 V CB -0.625 31.257 31.823 0.099 0.000 0.664 17 V HN 0.560 nan 8.190 nan 0.000 0.453 18 c N -0.704 117.925 118.600 0.047 0.000 2.485 18 c HA 0.413 4.985 4.570 0.004 0.000 0.278 18 c C 2.057 176.169 174.090 0.036 0.000 1.356 18 c CA 0.069 56.434 56.329 0.059 0.000 1.747 18 c CB -1.068 41.529 42.510 0.146 0.000 2.001 18 c HN 0.797 nan 8.230 nan 0.000 0.501 19 G N 1.531 110.343 108.800 0.020 0.000 2.651 19 G HA2 -0.393 3.569 3.960 0.004 0.000 0.315 19 G HA3 -0.393 3.569 3.960 0.004 0.000 0.315 19 G C 0.471 175.378 174.900 0.012 0.000 1.258 19 G CA 1.081 46.168 45.100 -0.022 0.000 1.002 19 G HN 0.334 nan 8.290 nan 0.000 0.551 20 D N 0.691 121.083 120.400 -0.013 0.000 2.218 20 D HA -0.019 4.623 4.640 0.004 0.000 0.204 20 D C 2.701 178.998 176.300 -0.005 0.000 0.976 20 D CA 1.279 55.273 54.000 -0.010 0.000 0.853 20 D CB -0.169 40.621 40.800 -0.018 0.000 0.939 20 D HN 0.530 nan 8.370 nan 0.000 0.481 21 R N -0.072 120.431 120.500 0.005 0.000 2.148 21 R HA 0.211 4.553 4.340 0.004 0.000 0.227 21 R C 1.437 177.736 176.300 -0.003 0.000 1.103 21 R CA 0.709 56.813 56.100 0.008 0.000 0.983 21 R CB -0.206 30.106 30.300 0.020 0.000 0.874 21 R HN 0.154 nan 8.270 nan 0.000 0.451 22 G N 0.568 109.367 108.800 -0.002 0.000 2.782 22 G HA2 -0.216 3.746 3.960 0.004 0.000 0.228 22 G HA3 -0.216 3.746 3.960 0.004 0.000 0.228 22 G C -0.410 174.472 174.900 -0.030 0.000 1.372 22 G CA -0.216 44.811 45.100 -0.121 0.000 0.862 22 G HN 0.337 nan 8.290 nan 0.000 0.547 23 F N -2.295 117.629 119.950 -0.044 0.000 2.686 23 F HA 0.853 5.383 4.527 0.004 0.000 0.311 23 F C -0.467 175.247 175.800 -0.145 0.000 1.128 23 F CA -1.428 56.456 58.000 -0.192 0.000 0.946 23 F CB 1.031 39.848 39.000 -0.304 0.000 1.336 23 F HN 1.298 nan 8.300 nan 0.000 0.457 24 Y N -1.371 118.948 120.300 0.032 0.000 2.669 24 Y HA 0.767 5.319 4.550 0.003 0.000 0.335 24 Y C -1.134 174.659 175.900 -0.179 0.000 1.116 24 Y CA -1.839 56.255 58.100 -0.011 0.000 1.081 24 Y CB 1.068 39.582 38.460 0.090 0.000 1.297 24 Y HN 0.517 nan 8.280 nan 0.000 0.484 25 F N -0.580 119.611 119.950 0.403 0.000 2.712 25 F HA 0.324 4.853 4.527 0.003 0.000 0.297 25 F C 0.044 175.977 175.800 0.221 0.000 1.114 25 F CA -0.241 57.852 58.000 0.155 0.000 1.305 25 F CB 0.388 39.430 39.000 0.070 0.000 1.086 25 F HN 0.368 nan 8.300 nan 0.000 0.599 26 N N 1.235 120.251 118.700 0.526 0.000 2.421 26 N HA 0.212 4.954 4.740 0.004 0.000 0.285 26 N C -0.576 175.216 175.510 0.471 0.000 1.027 26 N CA -0.434 52.852 53.050 0.393 0.000 0.918 26 N CB 1.510 40.142 38.487 0.242 0.000 1.152 26 N HN -0.167 nan 8.380 nan 0.000 0.485 27 K N 2.400 123.049 120.400 0.416 0.000 2.298 27 K HA 0.367 4.689 4.320 0.004 0.000 0.280 27 K C -2.346 174.341 176.600 0.145 0.000 1.032 27 K CA -1.488 54.977 56.287 0.298 0.000 0.958 27 K CB 0.261 32.882 32.500 0.201 0.000 0.978 27 K HN 0.299 nan 8.250 nan 0.000 0.472 28 P HA 0.040 nan 4.420 nan 0.000 0.267 28 P C -0.926 176.389 177.300 0.024 0.000 1.200 28 P CA -0.219 62.883 63.100 0.003 0.000 0.772 28 P CB 0.673 32.350 31.700 -0.038 0.000 0.855 29 T N -1.483 113.082 114.554 0.019 0.000 2.907 29 T HA 0.724 5.077 4.350 0.004 0.000 0.290 29 T C 0.209 174.924 174.700 0.025 0.000 1.066 29 T CA -0.919 61.195 62.100 0.023 0.000 1.012 29 T CB 1.453 70.333 68.868 0.021 0.000 1.184 29 T HN 0.358 nan 8.240 nan 0.000 0.522 30 G N -0.319 108.498 108.800 0.029 0.000 2.476 30 G HA2 0.453 4.415 3.960 0.004 0.000 0.286 30 G HA3 0.453 4.415 3.960 0.004 0.000 0.286 30 G C -1.120 173.822 174.900 0.071 0.000 1.177 30 G CA -0.744 44.388 45.100 0.052 0.000 0.870 30 G HN 0.813 nan 8.290 nan 0.000 0.528 31 Y N 0.592 120.890 120.300 -0.004 0.000 2.359 31 Y HA 0.397 4.949 4.550 0.004 0.000 0.330 31 Y C 1.097 176.997 175.900 -0.000 0.000 1.143 31 Y CA 0.291 58.389 58.100 -0.003 0.000 1.318 31 Y CB 0.961 39.417 38.460 -0.006 0.000 1.234 31 Y HN 1.216 nan 8.280 nan 0.000 0.522 32 G N 3.700 112.077 108.800 -0.705 0.000 2.295 32 G HA2 -0.307 3.655 3.960 0.004 0.000 0.287 32 G HA3 -0.307 3.655 3.960 0.004 0.000 0.287 32 G C 0.276 175.080 174.900 -0.159 0.000 1.055 32 G CA 0.592 45.417 45.100 -0.458 0.000 0.922 32 G HN 0.862 nan 8.290 nan 0.000 0.503 33 S N -0.930 114.699 115.700 -0.118 0.000 2.397 33 S HA 0.759 5.231 4.470 0.004 0.000 0.261 33 S C 1.405 175.978 174.600 -0.045 0.000 1.187 33 S CA 0.499 58.671 58.200 -0.047 0.000 1.023 33 S CB 0.271 63.459 63.200 -0.021 0.000 1.103 33 S HN 1.396 nan 8.310 nan 0.000 0.474 34 S N 0.432 116.119 115.700 -0.022 0.000 2.584 34 S HA 0.682 5.155 4.470 0.004 0.000 0.273 34 S C -0.191 174.399 174.600 -0.016 0.000 1.311 34 S CA -0.579 57.612 58.200 -0.016 0.000 1.034 34 S CB 1.324 64.523 63.200 -0.001 0.000 0.939 34 S HN 0.476 nan 8.310 nan 0.000 0.513 40 Q N 1.531 121.364 119.800 0.056 0.000 2.243 40 Q HA 0.645 4.987 4.340 0.004 0.000 0.252 40 Q C -0.346 175.706 176.000 0.087 0.000 0.909 40 Q CA 0.113 55.958 55.803 0.070 0.000 0.922 40 Q CB 1.782 30.562 28.738 0.070 0.000 1.215 40 Q HN 0.682 nan 8.270 nan 0.000 0.427 41 T N -0.794 113.821 114.554 0.102 0.000 2.907 41 T HA 0.939 5.291 4.350 0.004 0.000 0.290 41 T C 0.050 174.840 174.700 0.151 0.000 1.066 41 T CA -0.265 61.902 62.100 0.111 0.000 1.012 41 T CB 2.159 71.092 68.868 0.109 0.000 1.184 41 T HN 0.700 nan 8.240 nan 0.000 0.522 42 G N -0.386 108.498 108.800 0.140 0.000 2.393 42 G HA2 0.390 4.352 3.960 0.004 0.000 0.264 42 G HA3 0.390 4.352 3.960 0.004 0.000 0.264 42 G C 0.167 175.029 174.900 -0.063 0.000 1.221 42 G CA -0.216 44.999 45.100 0.192 0.000 0.912 42 G HN 0.866 nan 8.290 nan 0.000 0.483 43 I N 0.489 120.762 120.570 -0.495 0.000 2.439 43 I HA -0.013 4.159 4.170 0.004 0.000 0.251 43 I C 2.556 178.455 176.117 -0.363 0.000 1.139 43 I CA 1.026 61.887 61.300 -0.731 0.000 1.438 43 I CB -0.044 37.252 38.000 -1.175 0.000 1.085 43 I HN 0.224 nan 8.210 nan 0.000 0.427 44 V N 1.476 121.204 119.914 -0.311 0.000 2.287 44 V HA -0.353 3.769 4.120 0.004 0.000 0.248 44 V C 1.876 177.586 176.094 -0.640 0.000 1.053 44 V CA 2.606 64.622 62.300 -0.474 0.000 1.027 44 V CB -0.945 30.561 31.823 -0.528 0.000 0.646 44 V HN 0.505 nan 8.190 nan 0.000 0.447 45 D N -0.461 119.703 120.400 -0.394 0.000 2.144 45 D HA -0.156 4.487 4.640 0.004 0.000 0.199 45 D C 2.182 178.467 176.300 -0.024 0.000 0.984 45 D CA 1.313 55.236 54.000 -0.127 0.000 0.834 45 D CB -0.118 40.716 40.800 0.057 0.000 0.955 45 D HN 0.548 nan 8.370 nan 0.000 0.465 46 E N -0.830 119.339 120.200 -0.052 0.000 2.170 46 E HA 0.002 4.355 4.350 0.004 0.000 0.191 46 E C 1.186 177.775 176.600 -0.019 0.000 0.981 46 E CA 0.636 57.040 56.400 0.007 0.000 0.830 46 E CB 0.252 29.993 29.700 0.069 0.000 0.775 46 E HN 0.324 nan 8.360 nan 0.000 0.470 47 c N -1.363 117.184 118.600 -0.088 0.000 3.449 47 c HA 0.216 4.788 4.570 0.004 0.000 0.404 47 c C 2.307 176.346 174.090 -0.085 0.000 1.383 47 c CA -0.719 55.562 56.329 -0.080 0.000 1.936 47 c CB -0.363 42.075 42.510 -0.121 0.000 2.738 47 c HN 0.597 nan 8.230 nan 0.000 0.663 48 c N -0.032 118.481 118.600 -0.145 0.000 2.469 48 c HA 0.266 4.838 4.570 0.004 0.000 0.309 48 c C 2.292 176.417 174.090 0.058 0.000 1.385 48 c CA 0.607 56.870 56.329 -0.111 0.000 1.890 48 c CB -1.300 41.072 42.510 -0.231 0.000 2.245 48 c HN 0.466 nan 8.230 nan 0.000 0.530 49 F N 1.819 121.762 119.950 -0.012 0.000 2.325 49 F HA 0.291 4.820 4.527 0.002 0.000 0.299 49 F C 1.640 177.437 175.800 -0.004 0.000 1.090 49 F CA 0.847 58.843 58.000 -0.006 0.000 1.392 49 F CB -0.658 38.341 39.000 -0.001 0.000 1.053 49 F HN 0.213 nan 8.300 nan 0.000 0.521 50 R N -1.006 119.594 120.500 0.165 0.000 2.888 50 R HA 0.470 4.812 4.340 0.004 0.000 0.266 50 R C -0.190 176.137 176.300 0.045 0.000 1.020 50 R CA -0.710 55.445 56.100 0.092 0.000 0.963 50 R CB 1.864 32.214 30.300 0.083 0.000 1.197 50 R HN -0.012 nan 8.270 nan 0.000 0.481 51 S N -0.129 115.590 115.700 0.032 0.000 2.586 51 S HA 0.520 4.992 4.470 0.004 0.000 0.274 51 S C 0.218 174.825 174.600 0.012 0.000 1.281 51 S CA -0.791 57.417 58.200 0.013 0.000 1.035 51 S CB 0.709 63.914 63.200 0.009 0.000 0.962 51 S HN 0.725 nan 8.310 nan 0.000 0.512 52 c N 1.288 119.890 118.600 0.002 0.000 2.971 52 c HA 0.887 5.459 4.570 0.004 0.000 0.310 52 c C -0.478 173.613 174.090 0.003 0.000 1.285 52 c CA -0.891 55.443 56.329 0.009 0.000 1.593 52 c CB 0.968 43.486 42.510 0.013 0.000 2.076 52 c HN 0.970 nan 8.230 nan 0.000 0.472 53 D N 0.831 121.237 120.400 0.009 0.000 2.437 53 D HA 0.283 4.925 4.640 0.004 0.000 0.259 53 D C 0.849 177.152 176.300 0.005 0.000 1.118 53 D CA -0.945 53.057 54.000 0.004 0.000 1.017 53 D CB 0.539 41.342 40.800 0.005 0.000 1.120 53 D HN 0.549 nan 8.370 nan 0.000 0.541 54 L N 0.354 121.577 121.223 0.001 0.000 2.081 54 L HA -0.153 4.189 4.340 0.004 0.000 0.212 54 L C 2.342 179.218 176.870 0.010 0.000 1.080 54 L CA 2.174 57.016 54.840 0.004 0.000 0.754 54 L CB -0.681 41.382 42.059 0.006 0.000 0.893 54 L HN 0.657 nan 8.230 nan 0.000 0.433 55 R N -1.085 119.420 120.500 0.009 0.000 2.189 55 R HA -0.157 4.185 4.340 0.004 0.000 0.218 55 R C 2.277 178.582 176.300 0.009 0.000 1.074 55 R CA 1.046 57.150 56.100 0.006 0.000 0.991 55 R CB -0.269 30.034 30.300 0.004 0.000 0.883 55 R HN 0.253 nan 8.270 nan 0.000 0.457 56 R N 0.763 121.277 120.500 0.024 0.000 2.062 56 R HA 0.006 4.348 4.340 0.004 0.000 0.229 56 R C 2.106 178.464 176.300 0.096 0.000 1.128 56 R CA 1.546 57.675 56.100 0.050 0.000 0.960 56 R CB -0.841 29.500 30.300 0.069 0.000 0.855 56 R HN 0.368 nan 8.270 nan 0.000 0.432 57 L N 0.873 122.142 121.223 0.078 0.000 2.043 57 L HA -0.183 4.159 4.340 0.004 0.000 0.212 57 L C 2.160 179.074 176.870 0.074 0.000 1.075 57 L CA 2.285 57.174 54.840 0.082 0.000 0.752 57 L CB -0.377 41.680 42.059 -0.002 0.000 0.891 57 L HN 0.437 nan 8.230 nan 0.000 0.432 58 E N -0.691 119.522 120.200 0.021 0.000 2.347 58 E HA -0.211 4.141 4.350 0.004 0.000 0.196 58 E C 2.021 178.591 176.600 -0.051 0.000 1.008 58 E CA 0.618 57.012 56.400 -0.009 0.000 0.852 58 E CB -0.065 29.633 29.700 -0.003 0.000 0.783 58 E HN 0.582 nan 8.360 nan 0.000 0.505 59 M N -0.289 119.261 119.600 -0.082 0.000 2.630 59 M HA -0.075 4.407 4.480 0.004 0.000 0.254 59 M C 0.501 176.542 176.300 -0.430 0.000 1.092 59 M CA 0.876 56.049 55.300 -0.212 0.000 1.087 59 M CB 0.192 32.643 32.600 -0.248 0.000 1.453 59 M HN 0.194 nan 8.290 nan 0.000 0.509 60 Y N -1.276 118.852 120.300 -0.286 0.000 2.457 60 Y HA 0.120 4.672 4.550 0.003 0.000 0.263 60 Y C 0.988 176.469 175.900 -0.700 0.000 1.164 60 Y CA -0.754 56.961 58.100 -0.642 0.000 1.274 60 Y CB -0.075 38.069 38.460 -0.525 0.000 1.097 60 Y HN 0.092 nan 8.280 nan 0.000 0.523 61 c N 1.728 120.190 118.600 -0.231 0.000 2.637 61 c HA 0.529 5.101 4.570 0.004 0.000 0.418 61 c C 1.253 175.323 174.090 -0.033 0.000 1.319 61 c CA -1.266 55.005 56.329 -0.097 0.000 1.949 61 c CB -0.710 41.789 42.510 -0.018 0.000 2.639 61 c HN 0.530 nan 8.230 nan 0.000 0.594 62 A N 5.372 128.248 122.820 0.093 0.000 2.406 62 A HA 0.479 4.801 4.320 0.004 0.000 0.243 62 A C -2.035 175.620 177.584 0.119 0.000 1.082 62 A CA -0.672 51.505 52.037 0.233 0.000 0.786 62 A CB -0.501 18.602 19.000 0.172 0.000 1.029 62 A HN 0.726 nan 8.150 nan 0.000 0.495 63 P HA 0.152 nan 4.420 nan 0.000 0.270 63 P C -0.524 176.795 177.300 0.032 0.000 1.227 63 P CA -0.063 63.069 63.100 0.054 0.000 0.788 63 P CB 0.256 31.978 31.700 0.038 0.000 0.926 64 L N 1.894 123.129 121.223 0.019 0.000 2.416 64 L HA 0.019 4.361 4.340 0.004 0.000 0.272 64 L C 1.664 178.538 176.870 0.005 0.000 1.161 64 L CA 0.303 55.148 54.840 0.009 0.000 0.845 64 L CB 0.200 42.261 42.059 0.005 0.000 1.119 64 L HN 0.392 nan 8.230 nan 0.000 0.464 65 K N 2.644 123.045 120.400 0.002 0.000 1.980 65 K HA -0.089 4.233 4.320 0.004 0.000 0.229 65 K C -1.347 175.252 176.600 -0.002 0.000 1.026 65 K CA 0.810 57.096 56.287 -0.001 0.000 1.055 65 K CB -1.869 30.628 32.500 -0.005 0.000 0.741 65 K HN 0.502 nan 8.250 nan 0.000 0.448 66 P HA 0.000 nan 4.420 nan 0.000 0.216 66 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 66 P CB 0.000 31.697 31.700 -0.005 0.000 0.726