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 3dz4_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 0.000 177.683 177.584 0.165 0.000 1.274 4 A CA 0.000 52.101 52.037 0.107 0.000 0.836 4 A CB 0.000 19.041 19.000 0.068 0.000 0.831 5 H N 2.368 121.502 119.070 0.106 0.000 2.732 5 H HA 0.608 5.164 4.556 0.000 0.000 0.351 5 H C -1.445 174.021 175.328 0.230 0.000 1.090 5 H CA 0.861 56.991 56.048 0.137 0.000 1.431 5 H CB 0.669 30.487 29.762 0.093 0.000 1.447 5 H HN 0.748 nan 8.280 nan 0.000 0.582 6 F N 5.777 125.390 119.950 -0.561 0.000 2.641 6 F HA 0.394 4.921 4.527 -0.000 0.000 0.308 6 F C -2.350 173.240 175.800 -0.350 0.000 1.105 6 F CA -1.019 56.757 58.000 -0.373 0.000 0.964 6 F CB 1.455 40.362 39.000 -0.156 0.000 1.294 6 F HN 0.469 nan 8.300 nan 0.000 0.442 7 F N 4.266 123.385 119.950 -1.385 0.000 2.573 7 F HA 0.450 4.977 4.527 0.000 0.000 0.316 7 F C -1.042 174.034 175.800 -1.207 0.000 1.148 7 F CA -0.570 56.865 58.000 -0.942 0.000 0.940 7 F CB 1.490 40.210 39.000 -0.467 0.000 1.214 7 F HN 0.519 nan 8.300 nan 0.000 0.448 8 E N 3.574 122.997 120.200 -1.295 0.000 1.941 8 E HA 0.326 4.676 4.350 -0.000 0.000 0.275 8 E C 0.939 177.262 176.600 -0.462 0.000 1.113 8 E CA 0.335 56.340 56.400 -0.657 0.000 0.878 8 E CB 0.877 30.401 29.700 -0.294 0.000 1.070 8 E HN 0.785 nan 8.360 nan 0.000 0.399 9 G N 3.329 112.067 108.800 -0.103 0.000 2.448 9 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 9 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 9 G C 0.586 175.510 174.900 0.040 0.000 1.135 9 G CA 0.274 45.439 45.100 0.109 0.000 0.784 9 G HN 0.513 nan 8.290 nan 0.000 0.543 10 T N 2.018 116.572 114.554 -0.000 0.000 2.871 10 T HA 0.264 4.614 4.350 -0.000 0.000 0.296 10 T C -0.056 174.640 174.700 -0.006 0.000 0.998 10 T CA 0.445 62.550 62.100 0.007 0.000 1.162 10 T CB 0.893 69.768 68.868 0.012 0.000 0.947 10 T HN 0.345 nan 8.240 nan 0.000 0.536 11 E N 2.118 122.322 120.200 0.008 0.000 2.250 11 E HA 0.415 4.765 4.350 -0.000 0.000 0.269 11 E C -0.224 176.376 176.600 0.001 0.000 1.018 11 E CA -0.811 55.592 56.400 0.005 0.000 0.873 11 E CB 1.059 30.768 29.700 0.015 0.000 1.134 11 E HN 0.416 nan 8.360 nan 0.000 0.403 12 K N 1.250 121.649 120.400 -0.002 0.000 2.213 12 K HA 0.451 4.771 4.320 -0.000 0.000 0.270 12 K C -1.145 175.455 176.600 0.002 0.000 1.002 12 K CA -0.824 55.463 56.287 -0.001 0.000 0.868 12 K CB 1.086 33.583 32.500 -0.004 0.000 1.093 12 K HN 0.201 nan 8.250 nan 0.000 0.454 13 L N 4.381 125.607 121.223 0.005 0.000 2.356 13 L HA 0.497 4.837 4.340 -0.000 0.000 0.277 13 L C -1.750 175.124 176.870 0.007 0.000 0.996 13 L CA -0.897 53.946 54.840 0.005 0.000 0.822 13 L CB 1.461 43.526 42.059 0.010 0.000 1.256 13 L HN 0.555 nan 8.230 nan 0.000 0.413 14 L N 4.592 125.816 121.223 0.003 0.000 2.356 14 L HA 0.641 4.981 4.340 -0.000 0.000 0.277 14 L C -1.041 175.829 176.870 0.000 0.000 0.996 14 L CA 0.025 54.869 54.840 0.006 0.000 0.822 14 L CB 1.683 43.747 42.059 0.008 0.000 1.256 14 L HN 0.795 nan 8.230 nan 0.000 0.413 15 E N 4.098 124.306 120.200 0.013 0.000 2.241 15 E HA 0.674 5.024 4.350 -0.000 0.000 0.263 15 E C -2.002 174.607 176.600 0.015 0.000 0.882 15 E CA -0.669 55.735 56.400 0.008 0.000 0.769 15 E CB 1.924 31.663 29.700 0.066 0.000 1.185 15 E HN 0.491 nan 8.360 nan 0.000 0.415 16 V N 4.167 124.038 119.914 -0.070 0.000 2.709 16 V HA 0.464 4.584 4.120 -0.000 0.000 0.308 16 V C -1.190 174.759 176.094 -0.240 0.000 1.062 16 V CA -0.798 61.406 62.300 -0.159 0.000 0.901 16 V CB 1.373 32.993 31.823 -0.339 0.000 1.003 16 V HN 0.658 nan 8.190 nan 0.000 0.425 17 W N 3.516 124.649 121.300 -0.279 0.000 2.475 17 W HA 0.761 5.421 4.660 -0.000 0.000 0.317 17 W C -0.523 175.844 176.519 -0.253 0.000 1.046 17 W CA -0.487 56.778 57.345 -0.134 0.000 1.215 17 W CB 1.282 30.707 29.460 -0.058 0.000 1.335 17 W HN 0.358 nan 8.180 nan 0.000 0.471 18 F N 2.132 122.199 119.950 0.195 0.000 2.450 18 F HA 0.696 5.223 4.527 -0.000 0.000 0.328 18 F C 0.842 176.721 175.800 0.130 0.000 1.068 18 F CA -0.458 57.621 58.000 0.132 0.000 1.007 18 F CB 1.757 40.805 39.000 0.080 0.000 1.251 18 F HN 0.267 nan 8.300 nan 0.000 0.492 19 S N 0.841 116.727 115.700 0.310 0.000 2.643 19 S HA 0.659 5.129 4.470 -0.000 0.000 0.270 19 S C -1.427 173.265 174.600 0.154 0.000 1.166 19 S CA -1.219 57.096 58.200 0.192 0.000 0.815 19 S CB 2.242 65.524 63.200 0.136 0.000 1.139 19 S HN 0.724 nan 8.310 nan 0.000 0.472 20 R N 0.458 121.021 120.500 0.105 0.000 2.451 20 R HA 0.384 4.724 4.340 -0.000 0.000 0.307 20 R C 0.426 176.761 176.300 0.059 0.000 0.965 20 R CA -0.539 55.607 56.100 0.078 0.000 0.865 20 R CB 1.540 31.877 30.300 0.060 0.000 1.174 20 R HN 0.801 nan 8.270 nan 0.000 0.455 21 Q N 2.910 122.741 119.800 0.053 0.000 2.172 21 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 21 Q C -0.129 175.890 176.000 0.032 0.000 0.964 21 Q CA 1.855 57.681 55.803 0.039 0.000 0.855 21 Q CB 0.029 28.788 28.738 0.036 0.000 0.918 21 Q HN 0.703 nan 8.270 nan 0.000 0.444 22 Q N 0.228 120.047 119.800 0.031 0.000 2.431 22 Q HA -0.171 4.169 4.340 -0.000 0.000 0.344 22 Q C -1.827 174.185 176.000 0.019 0.000 1.384 22 Q CA 0.366 56.184 55.803 0.024 0.000 0.984 22 Q CB -2.234 26.518 28.738 0.024 0.000 1.204 22 Q HN 0.407 nan 8.270 nan 0.000 0.392 28 G N 1.560 110.351 108.800 -0.015 0.000 2.707 28 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.686 28 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.686 28 G C 0.354 175.243 174.900 -0.017 0.000 1.315 28 G CA 0.132 45.218 45.100 -0.023 0.000 0.832 28 G HN 0.679 nan 8.290 nan 0.000 0.573 29 S N -0.679 115.007 115.700 -0.024 0.000 2.436 29 S HA 0.346 4.816 4.470 -0.000 0.000 0.228 29 S C 2.475 177.072 174.600 -0.005 0.000 1.014 29 S CA 1.641 59.832 58.200 -0.015 0.000 0.950 29 S CB -0.072 63.115 63.200 -0.021 0.000 0.784 29 S HN 2.924 nan 8.310 nan 0.000 0.504 30 G N 0.786 109.581 108.800 -0.008 0.000 2.143 30 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.248 30 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.248 30 G C -0.347 174.561 174.900 0.014 0.000 0.991 30 G CA 0.314 45.419 45.100 0.008 0.000 0.689 30 G HN 0.719 nan 8.290 nan 0.000 0.522 31 D N -0.770 119.629 120.400 -0.001 0.000 2.970 31 D HA 0.370 5.010 4.640 -0.000 0.000 0.230 31 D C 1.476 177.775 176.300 -0.002 0.000 1.276 31 D CA -0.712 53.294 54.000 0.010 0.000 0.910 31 D CB 1.148 41.959 40.800 0.019 0.000 1.590 31 D HN -0.030 nan 8.370 nan 0.000 0.551 32 L N 2.793 124.022 121.223 0.009 0.000 2.191 32 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 32 L C 2.230 179.172 176.870 0.120 0.000 1.103 32 L CA 0.740 55.599 54.840 0.032 0.000 0.769 32 L CB -0.070 42.029 42.059 0.066 0.000 0.908 32 L HN 0.246 nan 8.230 nan 0.000 0.438 33 R N -0.744 119.821 120.500 0.109 0.000 2.285 33 R HA -0.083 4.257 4.340 -0.000 0.000 0.213 33 R C 1.957 178.322 176.300 0.108 0.000 1.068 33 R CA 1.155 57.342 56.100 0.145 0.000 1.004 33 R CB -0.388 29.971 30.300 0.099 0.000 0.873 33 R HN 0.294 nan 8.270 nan 0.000 0.467 34 T N 0.949 115.530 114.554 0.044 0.000 2.995 34 T HA 0.059 4.409 4.350 -0.000 0.000 0.269 34 T C 0.882 175.556 174.700 -0.043 0.000 1.091 34 T CA 0.458 62.558 62.100 0.000 0.000 1.128 34 T CB 0.006 68.859 68.868 -0.025 0.000 0.891 34 T HN 0.107 nan 8.240 nan 0.000 0.492 35 I N 3.147 123.669 120.570 -0.079 0.000 2.662 35 I HA 0.092 4.262 4.170 -0.000 0.000 0.285 35 I C -2.152 173.820 176.117 -0.241 0.000 1.161 35 I CA -1.914 59.217 61.300 -0.282 0.000 1.415 35 I CB 0.345 37.990 38.000 -0.590 0.000 1.385 35 I HN -0.033 nan 8.210 nan 0.000 0.552 36 P HA 0.048 nan 4.420 nan 0.000 0.269 36 P C 0.384 177.621 177.300 -0.104 0.000 1.215 36 P CA -0.438 62.592 63.100 -0.117 0.000 0.780 36 P CB 0.615 32.249 31.700 -0.110 0.000 0.898 37 R N 2.409 122.959 120.500 0.085 0.000 2.091 37 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 37 R C 1.916 178.275 176.300 0.098 0.000 1.136 37 R CA 2.527 58.749 56.100 0.204 0.000 0.959 37 R CB -1.488 28.930 30.300 0.196 0.000 0.856 37 R HN 0.540 nan 8.270 nan 0.000 0.437 38 S N 0.155 115.867 115.700 0.020 0.000 2.400 38 S HA -0.145 4.325 4.470 -0.000 0.000 0.232 38 S C 1.589 176.163 174.600 -0.045 0.000 1.025 38 S CA 1.229 59.426 58.200 -0.005 0.000 0.993 38 S CB -0.336 62.851 63.200 -0.022 0.000 0.808 38 S HN 0.390 nan 8.310 nan 0.000 0.478 39 E N 0.664 120.777 120.200 -0.145 0.000 2.112 39 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 39 E C 1.704 178.201 176.600 -0.172 0.000 0.979 39 E CA 0.765 57.025 56.400 -0.234 0.000 0.814 39 E CB -0.368 29.079 29.700 -0.422 0.000 0.762 39 E HN 0.800 nan 8.360 nan 0.000 0.460 40 W N 1.817 123.074 121.300 -0.072 0.000 2.363 40 W HA -0.145 4.515 4.660 0.000 0.000 0.296 40 W C 1.953 178.418 176.519 -0.089 0.000 1.212 40 W CA 0.330 57.604 57.345 -0.117 0.000 1.260 40 W CB -0.020 29.316 29.460 -0.208 0.000 1.131 40 W HN 0.016 nan 8.180 nan 0.000 0.530 41 D N 0.457 120.956 120.400 0.165 0.000 2.117 41 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 41 D C 2.003 178.340 176.300 0.062 0.000 0.987 41 D CA 1.471 55.527 54.000 0.093 0.000 0.829 41 D CB -0.608 40.234 40.800 0.070 0.000 0.961 41 D HN 0.183 nan 8.370 nan 0.000 0.460 42 I N 0.632 121.225 120.570 0.038 0.000 2.202 42 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 42 I C 2.573 178.709 176.117 0.031 0.000 1.091 42 I CA 0.511 61.822 61.300 0.018 0.000 1.368 42 I CB -0.155 37.837 38.000 -0.012 0.000 1.058 42 I HN -0.010 nan 8.210 nan 0.000 0.410 43 L N 0.698 121.952 121.223 0.052 0.000 2.046 43 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 43 L C 2.370 179.286 176.870 0.075 0.000 1.077 43 L CA 1.637 56.523 54.840 0.076 0.000 0.747 43 L CB -0.139 42.012 42.059 0.153 0.000 0.896 43 L HN 0.185 nan 8.230 nan 0.000 0.432 44 L N -0.421 120.850 121.223 0.080 0.000 2.362 44 L HA -0.140 4.200 4.340 -0.000 0.000 0.219 44 L C 2.560 179.452 176.870 0.036 0.000 1.134 44 L CA 0.382 55.251 54.840 0.048 0.000 0.807 44 L CB -0.582 41.495 42.059 0.031 0.000 0.927 44 L HN 0.209 nan 8.230 nan 0.000 0.447 45 K N 0.192 120.614 120.400 0.036 0.000 2.057 45 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 45 K C 1.556 178.171 176.600 0.025 0.000 1.049 45 K CA 1.313 57.617 56.287 0.028 0.000 0.931 45 K CB -0.301 32.214 32.500 0.024 0.000 0.714 45 K HN 0.331 nan 8.250 nan 0.000 0.440 46 D N 0.496 120.911 120.400 0.025 0.000 2.178 46 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 46 D C 1.822 178.135 176.300 0.021 0.000 0.974 46 D CA 0.699 54.712 54.000 0.022 0.000 0.841 46 D CB 0.139 40.953 40.800 0.023 0.000 0.953 46 D HN -0.061 nan 8.370 nan 0.000 0.478 47 V N 0.118 120.047 119.914 0.024 0.000 3.041 47 V HA -0.118 4.002 4.120 -0.000 0.000 0.260 47 V C 0.653 176.758 176.094 0.018 0.000 1.105 47 V CA 0.617 62.928 62.300 0.019 0.000 1.125 47 V CB -0.532 31.301 31.823 0.018 0.000 0.730 47 V HN 0.287 nan 8.190 nan 0.000 0.479 48 Q N -0.856 118.957 119.800 0.022 0.000 2.479 48 Q HA -0.188 4.152 4.340 -0.000 0.000 0.282 48 Q C -0.145 175.873 176.000 0.030 0.000 1.279 48 Q CA 0.510 56.327 55.803 0.024 0.000 0.815 48 Q CB -1.919 26.832 28.738 0.022 0.000 1.204 48 Q HN 0.876 nan 8.270 nan 0.000 0.444 49 C N -2.439 116.878 119.300 0.029 0.000 3.318 49 C HA 0.957 5.417 4.460 -0.000 0.000 0.322 49 C C -0.129 174.877 174.990 0.027 0.000 1.398 49 C CA 0.054 59.092 59.018 0.032 0.000 1.339 49 C CB 2.312 30.070 27.740 0.031 0.000 1.668 49 C HN 0.585 nan 8.230 nan 0.000 0.462 50 S N 0.063 115.780 115.700 0.028 0.000 2.607 50 S HA 0.739 5.209 4.470 -0.000 0.000 0.273 50 S C -1.067 173.552 174.600 0.032 0.000 1.148 50 S CA -0.724 57.493 58.200 0.029 0.000 0.833 50 S CB 0.771 63.992 63.200 0.034 0.000 1.130 50 S HN 0.939 nan 8.310 nan 0.000 0.470 51 I N 1.889 122.484 120.570 0.043 0.000 2.496 51 I HA 0.234 4.404 4.170 -0.000 0.000 0.285 51 I C 0.961 177.120 176.117 0.070 0.000 1.080 51 I CA -0.326 61.018 61.300 0.075 0.000 1.404 51 I CB 0.697 38.776 38.000 0.131 0.000 1.403 51 I HN 0.786 nan 8.210 nan 0.000 0.539 52 I N 1.246 121.853 120.570 0.061 0.000 4.288 52 I HA 0.353 4.523 4.170 -0.000 0.000 0.331 52 I C 0.519 176.655 176.117 0.032 0.000 1.322 52 I CA 0.037 61.360 61.300 0.039 0.000 1.149 52 I CB 0.752 38.765 38.000 0.022 0.000 1.112 52 I HN 0.445 nan 8.210 nan 0.000 0.403 53 S N 0.441 116.165 115.700 0.040 0.000 2.537 53 S HA 0.757 5.227 4.470 -0.000 0.000 0.270 53 S C -1.220 173.363 174.600 -0.029 0.000 1.142 53 S CA -0.416 57.786 58.200 0.004 0.000 0.870 53 S CB 2.308 65.501 63.200 -0.013 0.000 1.112 53 S HN 0.045 nan 8.310 nan 0.000 0.466 54 V N 2.923 122.775 119.914 -0.104 0.000 2.686 54 V HA 0.669 4.789 4.120 -0.000 0.000 0.306 54 V C -0.651 175.304 176.094 -0.232 0.000 1.065 54 V CA -0.575 61.555 62.300 -0.284 0.000 0.894 54 V CB 2.004 33.642 31.823 -0.307 0.000 1.004 54 V HN 0.895 nan 8.190 nan 0.000 0.424 55 T N 4.584 118.972 114.554 -0.276 0.000 2.879 55 T HA 0.518 4.868 4.350 -0.000 0.000 0.290 55 T C -0.697 173.888 174.700 -0.191 0.000 0.993 55 T CA -0.758 61.236 62.100 -0.177 0.000 0.975 55 T CB 1.456 70.251 68.868 -0.121 0.000 0.981 55 T HN 0.608 nan 8.240 nan 0.000 0.439 56 K N 2.087 122.406 120.400 -0.136 0.000 2.259 56 K HA 0.760 5.080 4.320 -0.000 0.000 0.252 56 K C 0.061 176.621 176.600 -0.065 0.000 0.936 56 K CA -0.908 55.314 56.287 -0.107 0.000 0.810 56 K CB 1.899 34.346 32.500 -0.089 0.000 1.143 56 K HN 0.726 nan 8.250 nan 0.000 0.427 57 T N -2.380 112.143 114.554 -0.051 0.000 2.888 57 T HA 0.230 4.580 4.350 -0.000 0.000 0.288 57 T C 0.411 175.099 174.700 -0.020 0.000 1.063 57 T CA -0.758 61.323 62.100 -0.032 0.000 1.010 57 T CB 1.163 70.013 68.868 -0.029 0.000 1.214 57 T HN 0.316 nan 8.240 nan 0.000 0.533 58 D N 0.148 120.541 120.400 -0.011 0.000 2.149 58 D HA -0.031 4.609 4.640 -0.000 0.000 0.198 58 D C 1.676 177.977 176.300 0.001 0.000 0.990 58 D CA 1.386 55.384 54.000 -0.003 0.000 0.839 58 D CB 0.054 40.855 40.800 0.000 0.000 0.948 58 D HN 0.587 nan 8.370 nan 0.000 0.460 59 K N -0.507 119.893 120.400 -0.000 0.000 2.334 59 K HA 0.097 4.417 4.320 -0.000 0.000 0.195 59 K C 0.786 177.384 176.600 -0.003 0.000 1.045 59 K CA 0.184 56.473 56.287 0.004 0.000 1.004 59 K CB 0.562 33.067 32.500 0.009 0.000 0.837 59 K HN 0.287 nan 8.250 nan 0.000 0.510 60 Q N 0.243 120.035 119.800 -0.013 0.000 2.522 60 Q HA 0.327 4.667 4.340 -0.000 0.000 0.285 60 Q C -1.740 174.239 176.000 -0.037 0.000 0.982 60 Q CA -0.949 54.842 55.803 -0.020 0.000 0.805 60 Q CB 1.608 30.328 28.738 -0.029 0.000 1.457 60 Q HN -0.108 nan 8.270 nan 0.000 0.394 61 E N 0.409 120.588 120.200 -0.035 0.000 2.176 61 E HA 0.694 5.044 4.350 -0.000 0.000 0.267 61 E C -1.331 175.191 176.600 -0.129 0.000 0.893 61 E CA -0.977 55.358 56.400 -0.109 0.000 0.761 61 E CB 2.143 31.799 29.700 -0.073 0.000 1.133 61 E HN 0.636 nan 8.360 nan 0.000 0.409 62 A N 3.176 125.851 122.820 -0.241 0.000 2.342 62 A HA 0.661 4.981 4.320 -0.000 0.000 0.323 62 A C -1.549 175.848 177.584 -0.311 0.000 1.125 62 A CA -0.535 51.409 52.037 -0.155 0.000 0.785 62 A CB 0.523 19.468 19.000 -0.093 0.000 1.221 62 A HN 0.542 nan 8.150 nan 0.000 0.463 63 Y N 0.672 120.908 120.300 -0.108 0.000 2.425 63 Y HA 0.516 5.066 4.550 -0.000 0.000 0.344 63 Y C -0.033 175.822 175.900 -0.076 0.000 0.969 63 Y CA -0.945 57.097 58.100 -0.096 0.000 1.052 63 Y CB 2.115 40.491 38.460 -0.140 0.000 1.215 63 Y HN 0.398 nan 8.280 nan 0.000 0.451 64 V N 5.016 124.982 119.914 0.086 0.000 2.427 64 V HA 0.456 4.576 4.120 -0.000 0.000 0.286 64 V C -0.060 176.065 176.094 0.051 0.000 1.034 64 V CA -0.737 61.588 62.300 0.042 0.000 0.893 64 V CB 1.108 32.938 31.823 0.012 0.000 0.982 64 V HN 0.598 nan 8.190 nan 0.000 0.452 65 L N 3.046 124.289 121.223 0.033 0.000 2.304 65 L HA 0.810 5.150 4.340 -0.000 0.000 0.268 65 L C 0.058 176.943 176.870 0.026 0.000 1.010 65 L CA -0.427 54.429 54.840 0.028 0.000 0.813 65 L CB 1.958 44.025 42.059 0.013 0.000 1.315 65 L HN 0.649 nan 8.230 nan 0.000 0.445 66 S N -0.605 115.113 115.700 0.030 0.000 2.546 66 S HA 0.311 4.781 4.470 -0.000 0.000 0.274 66 S C -0.880 173.751 174.600 0.052 0.000 1.121 66 S CA -0.654 57.566 58.200 0.033 0.000 0.887 66 S CB 1.920 65.132 63.200 0.019 0.000 1.094 66 S HN 0.677 nan 8.310 nan 0.000 0.474 67 E N 0.000 120.248 120.200 0.080 0.000 2.725 67 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 67 E CA 0.000 56.461 56.400 0.101 0.000 0.976 67 E CB 0.000 29.812 29.700 0.187 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440