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 3dz2_1_B DATA FIRST_RESID 4 DATA SEQUENCE AHFFEGTEKL LEVWFSRQQX 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 0.000 177.683 177.584 0.165 0.000 1.274 4 A CA 0.000 52.102 52.037 0.109 0.000 0.836 4 A CB 0.000 19.057 19.000 0.095 0.000 0.831 5 H N 0.413 119.547 119.070 0.106 0.000 2.897 5 H HA 0.463 5.019 4.556 0.000 0.000 0.347 5 H C -1.428 174.037 175.328 0.228 0.000 1.068 5 H CA 1.456 57.586 56.048 0.136 0.000 1.426 5 H CB 0.419 30.235 29.762 0.090 0.000 1.410 5 H HN 0.749 nan 8.280 nan 0.000 0.597 6 F N 5.981 125.583 119.950 -0.581 0.000 2.628 6 F HA 0.380 4.907 4.527 0.000 0.000 0.309 6 F C -2.305 173.285 175.800 -0.351 0.000 1.108 6 F CA -1.019 56.754 58.000 -0.379 0.000 0.971 6 F CB 1.360 40.265 39.000 -0.157 0.000 1.279 6 F HN 0.458 nan 8.300 nan 0.000 0.441 7 F N 4.468 123.572 119.950 -1.411 0.000 2.561 7 F HA 0.465 4.992 4.527 0.000 0.000 0.313 7 F C -1.010 174.080 175.800 -1.182 0.000 1.126 7 F CA -0.586 56.846 58.000 -0.947 0.000 0.918 7 F CB 1.503 40.228 39.000 -0.459 0.000 1.199 7 F HN 0.520 nan 8.300 nan 0.000 0.444 8 E N 3.507 122.914 120.200 -1.320 0.000 1.996 8 E HA 0.335 4.685 4.350 0.000 0.000 0.280 8 E C 0.900 177.177 176.600 -0.538 0.000 1.092 8 E CA 0.320 56.310 56.400 -0.683 0.000 0.862 8 E CB 0.935 30.449 29.700 -0.310 0.000 1.066 8 E HN 0.787 nan 8.360 nan 0.000 0.396 9 G N 3.345 112.053 108.800 -0.154 0.000 2.421 9 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 9 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 9 G C 0.557 175.466 174.900 0.015 0.000 1.143 9 G CA 0.237 45.378 45.100 0.068 0.000 0.784 9 G HN 0.520 nan 8.290 nan 0.000 0.541 10 T N 1.984 116.528 114.554 -0.016 0.000 2.871 10 T HA 0.261 4.611 4.350 0.000 0.000 0.296 10 T C -0.026 174.663 174.700 -0.018 0.000 0.998 10 T CA 0.495 62.593 62.100 -0.004 0.000 1.162 10 T CB 0.919 69.791 68.868 0.006 0.000 0.947 10 T HN 0.384 nan 8.240 nan 0.000 0.536 11 E N 1.940 122.140 120.200 -0.001 0.000 2.232 11 E HA 0.446 4.796 4.350 0.000 0.000 0.265 11 E C -0.284 176.313 176.600 -0.004 0.000 1.001 11 E CA -0.925 55.474 56.400 -0.003 0.000 0.870 11 E CB 1.205 30.911 29.700 0.010 0.000 1.175 11 E HN 0.418 nan 8.360 nan 0.000 0.407 12 K N 1.106 121.503 120.400 -0.005 0.000 2.206 12 K HA 0.477 4.797 4.320 0.000 0.000 0.264 12 K C -1.241 175.359 176.600 -0.000 0.000 0.967 12 K CA -0.843 55.442 56.287 -0.003 0.000 0.844 12 K CB 1.206 33.703 32.500 -0.006 0.000 1.099 12 K HN 0.184 nan 8.250 nan 0.000 0.441 13 L N 4.207 125.431 121.223 0.003 0.000 2.356 13 L HA 0.493 4.833 4.340 0.000 0.000 0.277 13 L C -1.829 175.044 176.870 0.006 0.000 0.996 13 L CA -0.893 53.949 54.840 0.004 0.000 0.822 13 L CB 1.532 43.596 42.059 0.008 0.000 1.256 13 L HN 0.559 nan 8.230 nan 0.000 0.413 14 L N 4.543 125.767 121.223 0.001 0.000 2.356 14 L HA 0.637 4.977 4.340 0.000 0.000 0.277 14 L C -1.003 175.866 176.870 -0.002 0.000 0.996 14 L CA 0.029 54.871 54.840 0.004 0.000 0.822 14 L CB 1.662 43.725 42.059 0.007 0.000 1.256 14 L HN 0.797 nan 8.230 nan 0.000 0.413 15 E N 4.138 124.343 120.200 0.009 0.000 2.241 15 E HA 0.668 5.018 4.350 0.000 0.000 0.263 15 E C -1.968 174.636 176.600 0.006 0.000 0.882 15 E CA -0.666 55.736 56.400 0.003 0.000 0.769 15 E CB 1.851 31.590 29.700 0.064 0.000 1.185 15 E HN 0.490 nan 8.360 nan 0.000 0.415 16 V N 4.308 124.171 119.914 -0.086 0.000 2.588 16 V HA 0.453 4.574 4.120 0.000 0.000 0.304 16 V C -1.171 174.753 176.094 -0.283 0.000 1.042 16 V CA -0.791 61.396 62.300 -0.187 0.000 0.877 16 V CB 1.360 32.957 31.823 -0.377 0.000 0.996 16 V HN 0.665 nan 8.190 nan 0.000 0.425 17 W N 3.646 124.765 121.300 -0.302 0.000 2.475 17 W HA 0.750 5.410 4.660 0.000 0.000 0.317 17 W C -0.499 175.863 176.519 -0.263 0.000 1.046 17 W CA -0.449 56.804 57.345 -0.154 0.000 1.215 17 W CB 1.288 30.708 29.460 -0.068 0.000 1.335 17 W HN 0.365 nan 8.180 nan 0.000 0.471 18 F N 2.175 122.241 119.950 0.193 0.000 2.450 18 F HA 0.691 5.218 4.527 0.000 0.000 0.328 18 F C 0.853 176.732 175.800 0.132 0.000 1.068 18 F CA -0.478 57.601 58.000 0.132 0.000 1.007 18 F CB 1.693 40.740 39.000 0.078 0.000 1.251 18 F HN 0.247 nan 8.300 nan 0.000 0.492 19 S N 0.737 116.625 115.700 0.314 0.000 2.615 19 S HA 0.731 5.201 4.470 0.000 0.000 0.269 19 S C -1.510 173.182 174.600 0.153 0.000 1.161 19 S CA -1.169 57.147 58.200 0.194 0.000 0.817 19 S CB 2.125 65.409 63.200 0.140 0.000 1.131 19 S HN 0.603 nan 8.310 nan 0.000 0.467 20 R N 0.906 121.469 120.500 0.105 0.000 2.343 20 R HA 0.457 4.797 4.340 0.000 0.000 0.320 20 R C 1.037 177.373 176.300 0.060 0.000 0.956 20 R CA -0.529 55.616 56.100 0.076 0.000 0.836 20 R CB 1.110 31.444 30.300 0.058 0.000 1.151 20 R HN 0.931 nan 8.270 nan 0.000 0.450 21 Q N 2.562 122.395 119.800 0.054 0.000 2.224 21 Q HA -0.123 4.217 4.340 0.000 0.000 0.203 21 Q C -0.502 175.517 176.000 0.032 0.000 0.970 21 Q CA 1.308 57.136 55.803 0.041 0.000 0.865 21 Q CB 0.164 28.925 28.738 0.038 0.000 0.922 21 Q HN 0.823 nan 8.270 nan 0.000 0.445 28 G N 0.775 109.566 108.800 -0.015 0.000 2.661 28 G HA2 -0.230 3.731 3.960 0.000 0.000 0.685 28 G HA3 -0.230 3.731 3.960 0.000 0.000 0.685 28 G C 0.251 175.140 174.900 -0.019 0.000 1.298 28 G CA 0.277 45.362 45.100 -0.024 0.000 0.855 28 G HN 0.651 nan 8.290 nan 0.000 0.560 29 S N -0.806 114.879 115.700 -0.025 0.000 2.436 29 S HA 0.346 4.816 4.470 0.000 0.000 0.228 29 S C 2.445 177.042 174.600 -0.006 0.000 1.014 29 S CA 1.677 59.868 58.200 -0.016 0.000 0.950 29 S CB -0.100 63.087 63.200 -0.021 0.000 0.784 29 S HN 2.919 nan 8.310 nan 0.000 0.504 30 G N 0.794 109.588 108.800 -0.009 0.000 2.143 30 G HA2 -0.186 3.774 3.960 0.000 0.000 0.248 30 G HA3 -0.186 3.774 3.960 0.000 0.000 0.248 30 G C -0.355 174.553 174.900 0.013 0.000 0.991 30 G CA 0.306 45.410 45.100 0.007 0.000 0.689 30 G HN 0.729 nan 8.290 nan 0.000 0.522 31 D N -0.789 119.611 120.400 -0.001 0.000 2.890 31 D HA 0.345 4.985 4.640 0.000 0.000 0.233 31 D C 1.478 177.780 176.300 0.003 0.000 1.306 31 D CA -0.711 53.297 54.000 0.012 0.000 0.929 31 D CB 0.999 41.811 40.800 0.021 0.000 1.512 31 D HN -0.025 nan 8.370 nan 0.000 0.568 32 L N 2.786 124.018 121.223 0.015 0.000 2.265 32 L HA -0.040 4.300 4.340 0.000 0.000 0.215 32 L C 2.200 179.152 176.870 0.136 0.000 1.117 32 L CA 0.765 55.632 54.840 0.044 0.000 0.782 32 L CB -0.096 42.012 42.059 0.081 0.000 0.914 32 L HN 0.232 nan 8.230 nan 0.000 0.441 33 R N -0.793 119.777 120.500 0.117 0.000 2.328 33 R HA -0.067 4.273 4.340 0.000 0.000 0.207 33 R C 1.972 178.341 176.300 0.116 0.000 1.056 33 R CA 1.022 57.214 56.100 0.153 0.000 1.016 33 R CB -0.360 30.002 30.300 0.104 0.000 0.872 33 R HN 0.275 nan 8.270 nan 0.000 0.471 34 T N 1.007 115.591 114.554 0.051 0.000 2.995 34 T HA 0.064 4.415 4.350 0.000 0.000 0.269 34 T C 0.870 175.546 174.700 -0.039 0.000 1.091 34 T CA 0.443 62.546 62.100 0.004 0.000 1.128 34 T CB 0.015 68.869 68.868 -0.023 0.000 0.891 34 T HN 0.100 nan 8.240 nan 0.000 0.492 35 I N 3.262 123.786 120.570 -0.076 0.000 2.662 35 I HA 0.075 4.246 4.170 0.000 0.000 0.285 35 I C -2.151 173.823 176.117 -0.237 0.000 1.161 35 I CA -1.825 59.303 61.300 -0.288 0.000 1.415 35 I CB 0.318 37.944 38.000 -0.623 0.000 1.385 35 I HN -0.011 nan 8.210 nan 0.000 0.552 36 P HA 0.054 nan 4.420 nan 0.000 0.269 36 P C 0.378 177.622 177.300 -0.092 0.000 1.215 36 P CA -0.468 62.569 63.100 -0.106 0.000 0.780 36 P CB 0.616 32.254 31.700 -0.103 0.000 0.898 37 R N 2.455 123.013 120.500 0.097 0.000 2.091 37 R HA -0.172 4.168 4.340 0.000 0.000 0.238 37 R C 1.957 178.320 176.300 0.105 0.000 1.136 37 R CA 2.568 58.796 56.100 0.213 0.000 0.959 37 R CB -1.513 28.906 30.300 0.199 0.000 0.856 37 R HN 0.549 nan 8.270 nan 0.000 0.437 38 S N 0.123 115.837 115.700 0.023 0.000 2.383 38 S HA -0.154 4.316 4.470 0.000 0.000 0.229 38 S C 1.627 176.201 174.600 -0.043 0.000 1.030 38 S CA 1.239 59.438 58.200 -0.002 0.000 1.002 38 S CB -0.359 62.829 63.200 -0.020 0.000 0.829 38 S HN 0.396 nan 8.310 nan 0.000 0.467 39 E N 0.725 120.838 120.200 -0.145 0.000 2.072 39 E HA -0.050 4.300 4.350 0.000 0.000 0.190 39 E C 1.725 178.223 176.600 -0.171 0.000 0.982 39 E CA 0.886 57.144 56.400 -0.236 0.000 0.803 39 E CB -0.408 29.034 29.700 -0.431 0.000 0.755 39 E HN 0.808 nan 8.360 nan 0.000 0.453 40 W N 1.796 123.051 121.300 -0.075 0.000 2.363 40 W HA -0.152 4.508 4.660 0.000 0.000 0.296 40 W C 1.972 178.436 176.519 -0.092 0.000 1.212 40 W CA 0.365 57.638 57.345 -0.120 0.000 1.260 40 W CB -0.035 29.298 29.460 -0.212 0.000 1.131 40 W HN 0.020 nan 8.180 nan 0.000 0.530 41 D N 0.382 120.882 120.400 0.166 0.000 2.117 41 D HA -0.171 4.469 4.640 0.000 0.000 0.197 41 D C 2.010 178.346 176.300 0.061 0.000 0.987 41 D CA 1.421 55.476 54.000 0.093 0.000 0.829 41 D CB -0.550 40.292 40.800 0.070 0.000 0.961 41 D HN 0.196 nan 8.370 nan 0.000 0.460 42 I N 0.617 121.209 120.570 0.038 0.000 2.202 42 I HA -0.208 3.962 4.170 0.000 0.000 0.242 42 I C 2.571 178.706 176.117 0.031 0.000 1.091 42 I CA 0.493 61.803 61.300 0.017 0.000 1.368 42 I CB -0.146 37.845 38.000 -0.015 0.000 1.058 42 I HN -0.016 nan 8.210 nan 0.000 0.410 43 L N 0.716 121.970 121.223 0.051 0.000 2.042 43 L HA -0.220 4.120 4.340 0.000 0.000 0.210 43 L C 2.379 179.295 176.870 0.077 0.000 1.076 43 L CA 1.671 56.557 54.840 0.077 0.000 0.749 43 L CB -0.161 41.991 42.059 0.155 0.000 0.893 43 L HN 0.178 nan 8.230 nan 0.000 0.432 44 L N -0.469 120.804 121.223 0.082 0.000 2.362 44 L HA -0.170 4.170 4.340 0.000 0.000 0.219 44 L C 2.513 179.405 176.870 0.037 0.000 1.134 44 L CA 0.838 55.707 54.840 0.049 0.000 0.807 44 L CB -0.485 41.594 42.059 0.033 0.000 0.927 44 L HN 0.248 nan 8.230 nan 0.000 0.447 45 K N -0.013 120.409 120.400 0.037 0.000 2.057 45 K HA -0.167 4.153 4.320 0.000 0.000 0.207 45 K C 1.521 178.136 176.600 0.025 0.000 1.049 45 K CA 1.360 57.664 56.287 0.029 0.000 0.931 45 K CB -0.111 32.404 32.500 0.025 0.000 0.714 45 K HN 0.321 nan 8.250 nan 0.000 0.440 46 D N 0.369 120.784 120.400 0.026 0.000 2.224 46 D HA -0.087 4.553 4.640 0.000 0.000 0.205 46 D C 1.726 178.039 176.300 0.023 0.000 0.965 46 D CA 0.864 54.878 54.000 0.023 0.000 0.852 46 D CB 0.225 41.039 40.800 0.023 0.000 0.947 46 D HN -0.023 nan 8.370 nan 0.000 0.494 47 V N 0.186 120.116 119.914 0.025 0.000 3.041 47 V HA -0.114 4.007 4.120 0.000 0.000 0.260 47 V C 0.654 176.761 176.094 0.020 0.000 1.105 47 V CA 0.623 62.936 62.300 0.021 0.000 1.125 47 V CB -0.504 31.331 31.823 0.020 0.000 0.730 47 V HN 0.267 nan 8.190 nan 0.000 0.479 48 Q N -0.901 118.914 119.800 0.024 0.000 2.470 48 Q HA -0.182 4.159 4.340 0.000 0.000 0.281 48 Q C -0.133 175.887 176.000 0.033 0.000 1.260 48 Q CA 0.498 56.317 55.803 0.027 0.000 0.815 48 Q CB -1.967 26.786 28.738 0.025 0.000 1.204 48 Q HN 0.871 nan 8.270 nan 0.000 0.444 49 C N -2.470 116.849 119.300 0.030 0.000 3.323 49 C HA 0.964 5.425 4.460 0.000 0.000 0.324 49 C C -0.129 174.878 174.990 0.028 0.000 1.428 49 C CA 0.074 59.112 59.018 0.033 0.000 1.368 49 C CB 2.285 30.044 27.740 0.031 0.000 1.731 49 C HN 0.617 nan 8.230 nan 0.000 0.455 50 S N -0.126 115.591 115.700 0.028 0.000 2.596 50 S HA 0.729 5.199 4.470 0.000 0.000 0.270 50 S C -1.141 173.478 174.600 0.032 0.000 1.155 50 S CA -0.726 57.491 58.200 0.029 0.000 0.827 50 S CB 0.677 63.897 63.200 0.034 0.000 1.130 50 S HN 0.943 nan 8.310 nan 0.000 0.467 51 I N 1.823 122.420 120.570 0.044 0.000 2.496 51 I HA 0.268 4.438 4.170 0.000 0.000 0.285 51 I C 0.965 177.125 176.117 0.071 0.000 1.080 51 I CA -0.413 60.934 61.300 0.078 0.000 1.404 51 I CB 0.789 38.871 38.000 0.138 0.000 1.403 51 I HN 0.784 nan 8.210 nan 0.000 0.539 52 I N 1.848 122.454 120.570 0.062 0.000 4.288 52 I HA 0.302 4.472 4.170 0.000 0.000 0.331 52 I C 0.295 176.431 176.117 0.030 0.000 1.322 52 I CA -0.082 61.241 61.300 0.038 0.000 1.149 52 I CB 0.445 38.458 38.000 0.021 0.000 1.112 52 I HN 0.541 nan 8.210 nan 0.000 0.403 53 S N 0.417 116.139 115.700 0.037 0.000 2.543 53 S HA 0.760 5.230 4.470 0.000 0.000 0.274 53 S C -0.994 173.584 174.600 -0.036 0.000 1.149 53 S CA -0.599 57.601 58.200 0.000 0.000 0.866 53 S CB 2.266 65.456 63.200 -0.017 0.000 1.111 53 S HN 0.008 nan 8.310 nan 0.000 0.457 54 V N 1.437 121.284 119.914 -0.111 0.000 2.709 54 V HA 0.802 4.922 4.120 0.000 0.000 0.308 54 V C -0.539 175.414 176.094 -0.235 0.000 1.062 54 V CA -0.490 61.631 62.300 -0.298 0.000 0.901 54 V CB 2.084 33.705 31.823 -0.338 0.000 1.003 54 V HN 1.056 nan 8.190 nan 0.000 0.425 55 T N 4.165 118.550 114.554 -0.283 0.000 2.879 55 T HA 0.504 4.854 4.350 0.000 0.000 0.290 55 T C -0.723 173.861 174.700 -0.193 0.000 0.993 55 T CA -0.762 61.230 62.100 -0.179 0.000 0.975 55 T CB 1.380 70.174 68.868 -0.125 0.000 0.981 55 T HN 0.625 nan 8.240 nan 0.000 0.439 56 K N 2.095 122.414 120.400 -0.136 0.000 2.259 56 K HA 0.776 5.096 4.320 0.000 0.000 0.252 56 K C 0.005 176.566 176.600 -0.065 0.000 0.936 56 K CA -0.921 55.302 56.287 -0.107 0.000 0.810 56 K CB 1.932 34.380 32.500 -0.088 0.000 1.143 56 K HN 0.729 nan 8.250 nan 0.000 0.427 57 T N -2.514 112.010 114.554 -0.050 0.000 2.864 57 T HA 0.232 4.583 4.350 0.000 0.000 0.289 57 T C 0.338 175.027 174.700 -0.019 0.000 1.082 57 T CA -0.784 61.297 62.100 -0.031 0.000 1.009 57 T CB 1.206 70.057 68.868 -0.029 0.000 1.234 57 T HN 0.318 nan 8.240 nan 0.000 0.526 58 D N 0.088 120.482 120.400 -0.010 0.000 2.178 58 D HA -0.015 4.625 4.640 0.000 0.000 0.201 58 D C 1.625 177.927 176.300 0.002 0.000 0.980 58 D CA 1.251 55.250 54.000 -0.002 0.000 0.842 58 D CB 0.101 40.901 40.800 0.001 0.000 0.948 58 D HN 0.571 nan 8.370 nan 0.000 0.472 59 K N -0.403 119.997 120.400 0.000 0.000 2.308 59 K HA 0.085 4.405 4.320 0.000 0.000 0.197 59 K C 0.860 177.458 176.600 -0.002 0.000 1.049 59 K CA 0.245 56.535 56.287 0.005 0.000 0.991 59 K CB 0.560 33.066 32.500 0.009 0.000 0.836 59 K HN 0.280 nan 8.250 nan 0.000 0.500 60 Q N 0.068 119.861 119.800 -0.012 0.000 2.575 60 Q HA 0.351 4.691 4.340 0.000 0.000 0.290 60 Q C -1.699 174.279 176.000 -0.036 0.000 0.963 60 Q CA -0.941 54.851 55.803 -0.019 0.000 0.783 60 Q CB 1.578 30.299 28.738 -0.028 0.000 1.467 60 Q HN -0.122 nan 8.270 nan 0.000 0.402 61 E N 0.251 120.430 120.200 -0.035 0.000 2.187 61 E HA 0.691 5.041 4.350 0.000 0.000 0.268 61 E C -1.385 175.136 176.600 -0.132 0.000 0.896 61 E CA -0.924 55.410 56.400 -0.110 0.000 0.766 61 E CB 2.159 31.817 29.700 -0.070 0.000 1.142 61 E HN 0.619 nan 8.360 nan 0.000 0.408 62 A N 3.201 125.870 122.820 -0.250 0.000 2.342 62 A HA 0.649 4.969 4.320 0.000 0.000 0.323 62 A C -1.578 175.817 177.584 -0.315 0.000 1.125 62 A CA -0.518 51.423 52.037 -0.160 0.000 0.785 62 A CB 0.492 19.433 19.000 -0.097 0.000 1.221 62 A HN 0.545 nan 8.150 nan 0.000 0.463 63 Y N 0.850 121.084 120.300 -0.109 0.000 2.409 63 Y HA 0.502 5.052 4.550 0.000 0.000 0.343 63 Y C -0.008 175.847 175.900 -0.076 0.000 0.973 63 Y CA -0.915 57.126 58.100 -0.098 0.000 1.064 63 Y CB 2.105 40.479 38.460 -0.143 0.000 1.207 63 Y HN 0.391 nan 8.280 nan 0.000 0.452 64 V N 5.223 125.187 119.914 0.083 0.000 2.439 64 V HA 0.412 4.532 4.120 0.000 0.000 0.282 64 V C -0.054 176.071 176.094 0.052 0.000 1.039 64 V CA -0.712 61.613 62.300 0.042 0.000 0.913 64 V CB 0.989 32.819 31.823 0.012 0.000 0.983 64 V HN 0.591 nan 8.190 nan 0.000 0.460 65 L N 3.368 124.611 121.223 0.034 0.000 2.332 65 L HA 0.766 5.106 4.340 0.000 0.000 0.269 65 L C 0.098 176.985 176.870 0.027 0.000 1.016 65 L CA -0.318 54.539 54.840 0.029 0.000 0.809 65 L CB 1.927 43.994 42.059 0.013 0.000 1.280 65 L HN 0.637 nan 8.230 nan 0.000 0.447 66 S N -0.194 115.524 115.700 0.030 0.000 2.540 66 S HA 0.322 4.792 4.470 0.000 0.000 0.275 66 S C -0.843 173.785 174.600 0.047 0.000 1.123 66 S CA -0.639 57.579 58.200 0.030 0.000 0.907 66 S CB 1.909 65.119 63.200 0.016 0.000 1.081 66 S HN 0.687 nan 8.310 nan 0.000 0.476 67 E N 0.000 120.242 120.200 0.071 0.000 2.725 67 E HA 0.000 4.350 4.350 0.000 0.000 0.291 67 E CA 0.000 56.456 56.400 0.094 0.000 0.976 67 E CB 0.000 29.806 29.700 0.177 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440