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 1i7b_1_B DATA FIRST_RESID 4 DATA SEQUENCE AHFFEGTEKL LEVWFSRQQP XXXQGSGDLR TIPRSEWDIL LKDVQCSIIS DATA SEQUENCE VTKTDKQEAY VLSE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.684 177.584 0.167 0.000 1.274 4 A CA 0.000 52.102 52.037 0.109 0.000 0.836 4 A CB 0.000 19.041 19.000 0.069 0.000 0.831 5 H N 2.543 121.679 119.070 0.109 0.000 2.886 5 H HA 0.512 5.078 4.556 0.017 0.000 0.329 5 H C -1.492 173.970 175.328 0.223 0.000 1.044 5 H CA 0.938 57.067 56.048 0.136 0.000 1.456 5 H CB 0.497 30.313 29.762 0.090 0.000 1.464 5 H HN 0.648 nan 8.280 nan 0.000 0.573 6 F N 6.574 126.228 119.950 -0.494 0.000 2.591 6 F HA 0.384 4.921 4.527 0.017 0.000 0.309 6 F C -2.233 173.379 175.800 -0.314 0.000 1.098 6 F CA -1.050 56.737 58.000 -0.355 0.000 0.937 6 F CB 1.437 40.349 39.000 -0.148 0.000 1.250 6 F HN 0.468 nan 8.300 nan 0.000 0.447 7 F N 4.833 124.005 119.950 -1.297 0.000 2.539 7 F HA 0.441 4.982 4.527 0.023 0.000 0.318 7 F C -0.883 174.267 175.800 -1.084 0.000 1.135 7 F CA -0.624 56.856 58.000 -0.867 0.000 0.915 7 F CB 1.411 40.148 39.000 -0.439 0.000 1.176 7 F HN 0.517 nan 8.300 nan 0.000 0.440 8 E N 3.695 123.115 120.200 -1.301 0.000 1.941 8 E HA 0.312 4.680 4.350 0.029 0.000 0.275 8 E C 0.964 177.216 176.600 -0.579 0.000 1.113 8 E CA 0.314 56.291 56.400 -0.705 0.000 0.878 8 E CB 0.825 30.336 29.700 -0.314 0.000 1.070 8 E HN 0.794 nan 8.360 nan 0.000 0.399 9 G N 3.322 112.007 108.800 -0.190 0.000 2.422 9 G HA2 -0.148 3.829 3.960 0.029 0.000 0.218 9 G HA3 -0.148 3.829 3.960 0.029 0.000 0.218 9 G C 0.592 175.497 174.900 0.007 0.000 1.140 9 G CA 0.277 45.410 45.100 0.054 0.000 0.775 9 G HN 0.513 nan 8.290 nan 0.000 0.545 10 T N 2.049 116.587 114.554 -0.027 0.000 2.871 10 T HA 0.257 4.624 4.350 0.029 0.000 0.296 10 T C -0.024 174.663 174.700 -0.022 0.000 0.998 10 T CA 0.466 62.560 62.100 -0.010 0.000 1.162 10 T CB 0.804 69.671 68.868 -0.001 0.000 0.947 10 T HN 0.385 nan 8.240 nan 0.000 0.536 11 E N 2.199 122.397 120.200 -0.003 0.000 2.250 11 E HA 0.408 4.775 4.350 0.029 0.000 0.265 11 E C -0.196 176.402 176.600 -0.005 0.000 1.033 11 E CA -0.881 55.517 56.400 -0.004 0.000 0.888 11 E CB 1.125 30.831 29.700 0.010 0.000 1.151 11 E HN 0.423 nan 8.360 nan 0.000 0.412 12 K N 1.227 121.623 120.400 -0.006 0.000 2.185 12 K HA 0.471 4.808 4.320 0.029 0.000 0.269 12 K C -1.154 175.446 176.600 -0.001 0.000 0.987 12 K CA -0.858 55.427 56.287 -0.004 0.000 0.865 12 K CB 1.153 33.649 32.500 -0.006 0.000 1.090 12 K HN 0.201 nan 8.250 nan 0.000 0.450 13 L N 4.202 125.426 121.223 0.002 0.000 2.381 13 L HA 0.471 4.828 4.340 0.029 0.000 0.274 13 L C -1.809 175.064 176.870 0.005 0.000 0.988 13 L CA -0.884 53.958 54.840 0.003 0.000 0.824 13 L CB 1.511 43.574 42.059 0.008 0.000 1.263 13 L HN 0.558 nan 8.230 nan 0.000 0.410 14 L N 4.549 125.772 121.223 0.000 0.000 2.356 14 L HA 0.655 5.012 4.340 0.029 0.000 0.277 14 L C -0.990 175.878 176.870 -0.003 0.000 0.996 14 L CA 0.037 54.878 54.840 0.002 0.000 0.822 14 L CB 1.695 43.756 42.059 0.004 0.000 1.256 14 L HN 0.803 nan 8.230 nan 0.000 0.413 15 E N 4.098 124.303 120.200 0.008 0.000 2.246 15 E HA 0.678 5.045 4.350 0.029 0.000 0.266 15 E C -2.019 174.584 176.600 0.005 0.000 0.880 15 E CA -0.676 55.728 56.400 0.008 0.000 0.762 15 E CB 1.918 31.660 29.700 0.071 0.000 1.180 15 E HN 0.485 nan 8.360 nan 0.000 0.416 16 V N 4.253 124.116 119.914 -0.085 0.000 2.638 16 V HA 0.436 4.573 4.120 0.029 0.000 0.306 16 V C -1.227 174.695 176.094 -0.287 0.000 1.052 16 V CA -0.799 61.382 62.300 -0.198 0.000 0.885 16 V CB 1.342 32.915 31.823 -0.417 0.000 0.999 16 V HN 0.667 nan 8.190 nan 0.000 0.424 17 W N 3.802 124.924 121.300 -0.297 0.000 2.376 17 W HA 0.752 5.429 4.660 0.028 0.000 0.312 17 W C -0.429 175.946 176.519 -0.240 0.000 1.060 17 W CA -0.454 56.804 57.345 -0.145 0.000 1.221 17 W CB 1.231 30.652 29.460 -0.064 0.000 1.281 17 W HN 0.371 nan 8.180 nan 0.000 0.456 18 F N 2.121 122.184 119.950 0.188 0.000 2.450 18 F HA 0.692 5.236 4.527 0.028 0.000 0.328 18 F C 0.863 176.741 175.800 0.130 0.000 1.068 18 F CA -0.433 57.645 58.000 0.130 0.000 1.007 18 F CB 1.707 40.753 39.000 0.077 0.000 1.251 18 F HN 0.252 nan 8.300 nan 0.000 0.492 19 S N 0.578 116.472 115.700 0.323 0.000 2.611 19 S HA 0.569 5.056 4.470 0.029 0.000 0.268 19 S C -1.445 173.248 174.600 0.155 0.000 1.156 19 S CA -1.253 57.065 58.200 0.197 0.000 0.817 19 S CB 2.070 65.357 63.200 0.144 0.000 1.122 19 S HN 0.751 nan 8.310 nan 0.000 0.466 20 R N 0.654 121.217 120.500 0.105 0.000 2.387 20 R HA 0.397 4.755 4.340 0.029 0.000 0.314 20 R C 1.150 177.486 176.300 0.060 0.000 0.958 20 R CA -0.541 55.604 56.100 0.076 0.000 0.846 20 R CB 1.413 31.746 30.300 0.055 0.000 1.147 20 R HN 0.942 nan 8.270 nan 0.000 0.447 21 Q N 2.132 121.964 119.800 0.054 0.000 2.061 21 Q HA -0.306 4.051 4.340 0.029 0.000 0.204 21 Q C 0.342 176.362 176.000 0.033 0.000 0.984 21 Q CA 2.541 58.369 55.803 0.041 0.000 0.846 21 Q CB 0.197 28.957 28.738 0.037 0.000 0.902 21 Q HN 0.806 nan 8.270 nan 0.000 0.421 22 Q N -1.895 117.923 119.800 0.030 0.000 7.550 22 Q HA -0.110 4.247 4.340 0.029 0.000 0.353 22 Q C -1.913 174.098 176.000 0.018 0.000 1.261 22 Q CA 1.036 56.853 55.803 0.024 0.000 0.522 22 Q CB -1.812 26.940 28.738 0.024 0.000 0.181 22 Q HN 0.572 nan 8.270 nan 0.000 0.868 28 G N 0.882 109.672 108.800 -0.018 0.000 2.795 28 G HA2 -0.279 3.698 3.960 0.029 0.000 0.664 28 G HA3 -0.279 3.698 3.960 0.029 0.000 0.664 28 G C 0.303 175.190 174.900 -0.022 0.000 1.381 28 G CA 0.291 45.375 45.100 -0.027 0.000 0.853 28 G HN 0.693 nan 8.290 nan 0.000 0.545 29 S N -0.747 114.936 115.700 -0.029 0.000 2.428 29 S HA 0.329 4.816 4.470 0.029 0.000 0.230 29 S C 2.505 177.100 174.600 -0.009 0.000 1.014 29 S CA 1.579 59.768 58.200 -0.019 0.000 0.957 29 S CB -0.134 63.052 63.200 -0.024 0.000 0.784 29 S HN 2.905 nan 8.310 nan 0.000 0.499 30 G N 0.880 109.672 108.800 -0.013 0.000 2.160 30 G HA2 -0.208 3.769 3.960 0.029 0.000 0.251 30 G HA3 -0.208 3.769 3.960 0.029 0.000 0.251 30 G C -0.332 174.573 174.900 0.009 0.000 1.008 30 G CA 0.364 45.465 45.100 0.003 0.000 0.724 30 G HN 0.707 nan 8.290 nan 0.000 0.514 31 D N -0.736 119.661 120.400 -0.005 0.000 2.763 31 D HA 0.327 4.984 4.640 0.029 0.000 0.235 31 D C 1.534 177.833 176.300 -0.002 0.000 1.334 31 D CA -0.695 53.310 54.000 0.008 0.000 0.950 31 D CB 0.943 41.753 40.800 0.017 0.000 1.433 31 D HN -0.018 nan 8.370 nan 0.000 0.580 32 L N 2.809 124.037 121.223 0.009 0.000 2.187 32 L HA -0.095 4.262 4.340 0.029 0.000 0.213 32 L C 2.242 179.186 176.870 0.123 0.000 1.100 32 L CA 0.903 55.765 54.840 0.036 0.000 0.765 32 L CB -0.109 41.997 42.059 0.079 0.000 0.904 32 L HN 0.248 nan 8.230 nan 0.000 0.437 33 R N -0.845 119.723 120.500 0.113 0.000 2.285 33 R HA -0.086 4.271 4.340 0.029 0.000 0.213 33 R C 2.050 178.416 176.300 0.111 0.000 1.068 33 R CA 1.133 57.323 56.100 0.150 0.000 1.004 33 R CB -0.423 29.939 30.300 0.104 0.000 0.873 33 R HN 0.291 nan 8.270 nan 0.000 0.467 34 T N 1.153 115.733 114.554 0.045 0.000 2.951 34 T HA 0.027 4.394 4.350 0.029 0.000 0.268 34 T C 0.890 175.564 174.700 -0.044 0.000 1.073 34 T CA 0.509 62.609 62.100 -0.001 0.000 1.134 34 T CB -0.034 68.817 68.868 -0.028 0.000 0.884 34 T HN 0.105 nan 8.240 nan 0.000 0.479 35 I N 3.258 123.776 120.570 -0.088 0.000 2.741 35 I HA 0.047 4.234 4.170 0.029 0.000 0.288 35 I C -2.108 173.866 176.117 -0.238 0.000 1.192 35 I CA -1.635 59.490 61.300 -0.292 0.000 1.426 35 I CB 0.245 37.881 38.000 -0.607 0.000 1.367 35 I HN 0.033 nan 8.210 nan 0.000 0.563 36 P HA 0.095 nan 4.420 nan 0.000 0.272 36 P C 0.311 177.552 177.300 -0.097 0.000 1.240 36 P CA -0.552 62.482 63.100 -0.111 0.000 0.791 36 P CB 0.625 32.264 31.700 -0.103 0.000 0.978 37 R N 1.851 122.405 120.500 0.091 0.000 2.096 37 R HA -0.140 4.217 4.340 0.029 0.000 0.235 37 R C 1.928 178.292 176.300 0.107 0.000 1.127 37 R CA 2.434 58.661 56.100 0.211 0.000 0.968 37 R CB -1.518 28.903 30.300 0.202 0.000 0.861 37 R HN 0.542 nan 8.270 nan 0.000 0.440 38 S N 0.133 115.847 115.700 0.023 0.000 2.383 38 S HA -0.124 4.363 4.470 0.029 0.000 0.229 38 S C 1.579 176.156 174.600 -0.039 0.000 1.030 38 S CA 1.143 59.342 58.200 -0.000 0.000 1.002 38 S CB -0.314 62.875 63.200 -0.018 0.000 0.829 38 S HN 0.374 nan 8.310 nan 0.000 0.467 39 E N 0.594 120.711 120.200 -0.137 0.000 2.152 39 E HA -0.032 4.335 4.350 0.029 0.000 0.192 39 E C 1.653 178.153 176.600 -0.167 0.000 0.983 39 E CA 0.740 57.005 56.400 -0.225 0.000 0.818 39 E CB -0.326 29.128 29.700 -0.409 0.000 0.758 39 E HN 0.803 nan 8.360 nan 0.000 0.467 40 W N 1.687 122.947 121.300 -0.067 0.000 2.388 40 W HA -0.127 4.550 4.660 0.029 0.000 0.294 40 W C 1.932 178.401 176.519 -0.083 0.000 1.212 40 W CA 0.263 57.542 57.345 -0.110 0.000 1.271 40 W CB 0.022 29.364 29.460 -0.196 0.000 1.126 40 W HN 0.001 nan 8.180 nan 0.000 0.535 41 D N 0.465 120.967 120.400 0.170 0.000 2.117 41 D HA -0.179 4.478 4.640 0.029 0.000 0.197 41 D C 1.991 178.329 176.300 0.065 0.000 0.987 41 D CA 1.444 55.502 54.000 0.097 0.000 0.829 41 D CB -0.563 40.281 40.800 0.074 0.000 0.961 41 D HN 0.195 nan 8.370 nan 0.000 0.460 42 I N 0.570 121.166 120.570 0.042 0.000 2.202 42 I HA -0.194 3.994 4.170 0.029 0.000 0.242 42 I C 2.549 178.687 176.117 0.034 0.000 1.091 42 I CA 0.465 61.778 61.300 0.022 0.000 1.368 42 I CB -0.134 37.861 38.000 -0.009 0.000 1.058 42 I HN -0.015 nan 8.210 nan 0.000 0.410 43 L N 0.702 121.958 121.223 0.056 0.000 2.046 43 L HA -0.211 4.146 4.340 0.029 0.000 0.208 43 L C 2.372 179.290 176.870 0.079 0.000 1.077 43 L CA 1.603 56.491 54.840 0.080 0.000 0.747 43 L CB -0.128 42.023 42.059 0.153 0.000 0.896 43 L HN 0.190 nan 8.230 nan 0.000 0.432 44 L N -0.459 120.814 121.223 0.083 0.000 2.275 44 L HA -0.166 4.191 4.340 0.029 0.000 0.215 44 L C 2.540 179.433 176.870 0.039 0.000 1.119 44 L CA 0.891 55.761 54.840 0.051 0.000 0.790 44 L CB -0.471 41.610 42.059 0.037 0.000 0.919 44 L HN 0.248 nan 8.230 nan 0.000 0.443 45 K N 0.049 120.472 120.400 0.038 0.000 2.097 45 K HA -0.165 4.173 4.320 0.029 0.000 0.206 45 K C 1.462 178.078 176.600 0.027 0.000 1.049 45 K CA 1.341 57.646 56.287 0.030 0.000 0.933 45 K CB -0.119 32.397 32.500 0.026 0.000 0.717 45 K HN 0.337 nan 8.250 nan 0.000 0.442 46 D N 0.324 120.740 120.400 0.028 0.000 2.269 46 D HA -0.083 4.574 4.640 0.029 0.000 0.208 46 D C 1.633 177.948 176.300 0.024 0.000 0.963 46 D CA 0.833 54.847 54.000 0.025 0.000 0.864 46 D CB 0.250 41.065 40.800 0.025 0.000 0.936 46 D HN -0.004 nan 8.370 nan 0.000 0.505 47 V N 0.004 119.934 119.914 0.027 0.000 3.235 47 V HA -0.059 4.078 4.120 0.029 0.000 0.259 47 V C 0.573 176.681 176.094 0.023 0.000 1.133 47 V CA 0.397 62.711 62.300 0.023 0.000 1.128 47 V CB -0.422 31.414 31.823 0.022 0.000 0.757 47 V HN 0.214 nan 8.190 nan 0.000 0.469 48 Q N -0.612 119.204 119.800 0.026 0.000 2.479 48 Q HA -0.184 4.173 4.340 0.029 0.000 0.282 48 Q C -0.130 175.892 176.000 0.036 0.000 1.279 48 Q CA 0.507 56.328 55.803 0.030 0.000 0.815 48 Q CB -1.985 26.770 28.738 0.028 0.000 1.204 48 Q HN 0.863 nan 8.270 nan 0.000 0.444 49 C N -2.586 116.734 119.300 0.034 0.000 3.332 49 C HA 0.962 5.439 4.460 0.029 0.000 0.329 49 C C -0.100 174.908 174.990 0.030 0.000 1.434 49 C CA 0.045 59.084 59.018 0.037 0.000 1.314 49 C CB 2.259 30.020 27.740 0.035 0.000 1.664 49 C HN 0.640 nan 8.230 nan 0.000 0.457 50 S N -0.163 115.555 115.700 0.030 0.000 2.625 50 S HA 0.735 5.223 4.470 0.029 0.000 0.271 50 S C -1.150 173.469 174.600 0.033 0.000 1.161 50 S CA -0.729 57.489 58.200 0.030 0.000 0.820 50 S CB 0.717 63.939 63.200 0.035 0.000 1.137 50 S HN 0.947 nan 8.310 nan 0.000 0.470 51 I N 1.842 122.439 120.570 0.045 0.000 2.496 51 I HA 0.292 4.479 4.170 0.029 0.000 0.285 51 I C 0.899 177.058 176.117 0.070 0.000 1.080 51 I CA -0.417 60.930 61.300 0.077 0.000 1.404 51 I CB 0.891 38.973 38.000 0.137 0.000 1.403 51 I HN 0.782 nan 8.210 nan 0.000 0.539 52 I N 1.117 121.723 120.570 0.061 0.000 4.327 52 I HA 0.384 4.572 4.170 0.029 0.000 0.331 52 I C 0.392 176.527 176.117 0.030 0.000 1.348 52 I CA 0.044 61.367 61.300 0.038 0.000 1.152 52 I CB 0.787 38.799 38.000 0.020 0.000 1.151 52 I HN 0.441 nan 8.210 nan 0.000 0.410 53 S N 0.454 116.178 115.700 0.040 0.000 2.543 53 S HA 0.741 5.229 4.470 0.029 0.000 0.274 53 S C -1.217 173.362 174.600 -0.035 0.000 1.149 53 S CA -0.403 57.798 58.200 0.002 0.000 0.866 53 S CB 2.260 65.451 63.200 -0.014 0.000 1.111 53 S HN 0.064 nan 8.310 nan 0.000 0.457 54 V N 2.661 122.506 119.914 -0.114 0.000 2.808 54 V HA 0.740 4.877 4.120 0.029 0.000 0.308 54 V C -0.721 175.228 176.094 -0.241 0.000 1.099 54 V CA -0.620 61.497 62.300 -0.305 0.000 0.920 54 V CB 2.081 33.707 31.823 -0.328 0.000 1.014 54 V HN 0.884 nan 8.190 nan 0.000 0.425 55 T N 4.079 118.459 114.554 -0.291 0.000 2.991 55 T HA 0.506 4.873 4.350 0.029 0.000 0.303 55 T C -0.812 173.773 174.700 -0.192 0.000 1.015 55 T CA -0.801 61.190 62.100 -0.182 0.000 1.007 55 T CB 1.528 70.321 68.868 -0.124 0.000 1.034 55 T HN 0.649 nan 8.240 nan 0.000 0.446 56 K N 1.934 122.252 120.400 -0.136 0.000 2.259 56 K HA 0.807 5.144 4.320 0.029 0.000 0.252 56 K C -0.046 176.516 176.600 -0.064 0.000 0.936 56 K CA -0.970 55.254 56.287 -0.105 0.000 0.810 56 K CB 1.984 34.431 32.500 -0.087 0.000 1.143 56 K HN 0.721 nan 8.250 nan 0.000 0.427 57 T N -2.562 111.963 114.554 -0.048 0.000 2.864 57 T HA 0.218 4.585 4.350 0.029 0.000 0.289 57 T C 0.379 175.068 174.700 -0.018 0.000 1.082 57 T CA -0.786 61.296 62.100 -0.030 0.000 1.009 57 T CB 1.233 70.085 68.868 -0.027 0.000 1.234 57 T HN 0.349 nan 8.240 nan 0.000 0.526 58 D N 0.434 120.828 120.400 -0.010 0.000 2.133 58 D HA -0.084 4.573 4.640 0.029 0.000 0.195 58 D C 1.669 177.970 176.300 0.002 0.000 0.997 58 D CA 1.521 55.520 54.000 -0.002 0.000 0.840 58 D CB 0.037 40.838 40.800 0.002 0.000 0.947 58 D HN 0.610 nan 8.370 nan 0.000 0.452 59 K N -0.303 120.098 120.400 0.001 0.000 2.323 59 K HA 0.068 4.405 4.320 0.029 0.000 0.197 59 K C 0.703 177.301 176.600 -0.003 0.000 1.043 59 K CA 0.282 56.571 56.287 0.005 0.000 0.997 59 K CB 0.417 32.923 32.500 0.010 0.000 0.807 59 K HN 0.340 nan 8.250 nan 0.000 0.497 60 Q N 0.128 119.921 119.800 -0.012 0.000 2.522 60 Q HA 0.353 4.710 4.340 0.029 0.000 0.285 60 Q C -1.675 174.305 176.000 -0.033 0.000 0.982 60 Q CA -0.945 54.847 55.803 -0.019 0.000 0.805 60 Q CB 1.599 30.320 28.738 -0.028 0.000 1.457 60 Q HN -0.106 nan 8.270 nan 0.000 0.394 61 E N 0.454 120.637 120.200 -0.028 0.000 2.176 61 E HA 0.682 5.049 4.350 0.029 0.000 0.267 61 E C -1.308 175.226 176.600 -0.109 0.000 0.893 61 E CA -0.959 55.386 56.400 -0.091 0.000 0.761 61 E CB 2.095 31.767 29.700 -0.047 0.000 1.133 61 E HN 0.621 nan 8.360 nan 0.000 0.409 62 A N 3.243 125.926 122.820 -0.228 0.000 2.330 62 A HA 0.663 5.000 4.320 0.029 0.000 0.327 62 A C -1.518 175.878 177.584 -0.313 0.000 1.155 62 A CA -0.503 51.445 52.037 -0.149 0.000 0.803 62 A CB 0.493 19.438 19.000 -0.093 0.000 1.208 62 A HN 0.544 nan 8.150 nan 0.000 0.477 63 Y N 0.560 120.797 120.300 -0.106 0.000 2.462 63 Y HA 0.517 5.084 4.550 0.028 0.000 0.346 63 Y C -0.059 175.796 175.900 -0.074 0.000 0.976 63 Y CA -0.941 57.101 58.100 -0.096 0.000 1.044 63 Y CB 2.156 40.532 38.460 -0.140 0.000 1.230 63 Y HN 0.395 nan 8.280 nan 0.000 0.455 64 V N 5.001 124.968 119.914 0.088 0.000 2.427 64 V HA 0.473 4.611 4.120 0.029 0.000 0.286 64 V C -0.138 175.988 176.094 0.054 0.000 1.034 64 V CA -0.710 61.617 62.300 0.045 0.000 0.893 64 V CB 1.081 32.912 31.823 0.013 0.000 0.982 64 V HN 0.586 nan 8.190 nan 0.000 0.452 65 L N 3.893 125.137 121.223 0.035 0.000 2.304 65 L HA 0.929 5.287 4.340 0.029 0.000 0.268 65 L C 0.074 176.960 176.870 0.028 0.000 1.010 65 L CA -0.421 54.437 54.840 0.029 0.000 0.813 65 L CB 2.170 44.238 42.059 0.015 0.000 1.315 65 L HN 0.779 nan 8.230 nan 0.000 0.445 66 S N -1.517 114.202 115.700 0.032 0.000 2.565 66 S HA 0.476 4.963 4.470 0.029 0.000 0.269 66 S C -1.058 173.573 174.600 0.052 0.000 1.153 66 S CA -1.031 57.190 58.200 0.034 0.000 0.835 66 S CB 1.957 65.163 63.200 0.011 0.000 1.122 66 S HN 0.622 nan 8.310 nan 0.000 0.462 67 E N 0.000 120.245 120.200 0.075 0.000 2.725 67 E HA 0.000 4.367 4.350 0.029 0.000 0.291 67 E CA 0.000 56.454 56.400 0.091 0.000 0.976 67 E CB 0.000 29.796 29.700 0.160 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440