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 1no1_1_A DATA FIRST_RESID 2 DATA SEQUENCE IEKDVVQILK AVSEFYPGRF QPDDLKGTVK AWHRVLAEYE LEEIXNNLTD DATA SEQUENCE YAKVNKFPPT VSDLLK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.124 176.117 0.011 0.000 1.063 2 I CA 0.000 61.358 61.300 0.097 0.000 1.566 2 I CB 0.000 38.023 38.000 0.038 0.000 1.214 3 E N 0.876 120.963 120.200 -0.190 0.000 2.118 3 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 3 E C 2.080 178.637 176.600 -0.072 0.000 0.992 3 E CA 2.329 58.585 56.400 -0.239 0.000 0.804 3 E CB -0.075 29.437 29.700 -0.313 0.000 0.741 3 E HN 0.693 nan 8.360 nan 0.000 0.458 4 K N 1.180 121.555 120.400 -0.042 0.000 2.209 4 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 4 K C 1.490 178.099 176.600 0.014 0.000 1.048 4 K CA 1.811 58.091 56.287 -0.013 0.000 0.940 4 K CB -0.482 32.013 32.500 -0.008 0.000 0.729 4 K HN 0.037 nan 8.250 nan 0.000 0.451 5 D N -0.058 120.362 120.400 0.033 0.000 2.234 5 D HA -0.032 4.608 4.640 -0.000 0.000 0.205 5 D C 1.861 178.209 176.300 0.080 0.000 0.962 5 D CA 1.032 55.067 54.000 0.059 0.000 0.855 5 D CB 0.177 41.022 40.800 0.075 0.000 0.951 5 D HN 0.215 nan 8.370 nan 0.000 0.500 6 V N 0.611 120.581 119.914 0.093 0.000 2.427 6 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 6 V C 2.635 178.771 176.094 0.070 0.000 1.051 6 V CA 0.822 63.197 62.300 0.124 0.000 1.048 6 V CB -0.369 31.554 31.823 0.167 0.000 0.666 6 V HN 0.049 nan 8.190 nan 0.000 0.456 7 V N 0.243 120.176 119.914 0.031 0.000 2.380 7 V HA -0.348 3.772 4.120 -0.000 0.000 0.251 7 V C 2.529 178.634 176.094 0.018 0.000 1.063 7 V CA 2.206 64.511 62.300 0.008 0.000 1.055 7 V CB -0.808 31.013 31.823 -0.004 0.000 0.657 7 V HN 0.647 nan 8.190 nan 0.000 0.455 8 Q N -0.801 119.017 119.800 0.031 0.000 2.046 8 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 8 Q C 2.371 178.398 176.000 0.045 0.000 0.975 8 Q CA 1.332 57.155 55.803 0.033 0.000 0.836 8 Q CB -0.258 28.502 28.738 0.037 0.000 0.896 8 Q HN 0.457 nan 8.270 nan 0.000 0.428 9 I N 1.264 121.875 120.570 0.069 0.000 2.151 9 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 9 I C 2.354 178.503 176.117 0.054 0.000 1.080 9 I CA 1.528 62.882 61.300 0.090 0.000 1.339 9 I CB -0.972 37.116 38.000 0.146 0.000 1.039 9 I HN 0.249 nan 8.210 nan 0.000 0.409 10 L N 0.234 121.465 121.223 0.014 0.000 2.141 10 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 10 L C 2.475 179.357 176.870 0.020 0.000 1.094 10 L CA 1.023 55.836 54.840 -0.045 0.000 0.763 10 L CB -0.491 41.508 42.059 -0.100 0.000 0.908 10 L HN 0.183 nan 8.230 nan 0.000 0.437 11 K N 0.619 121.035 120.400 0.026 0.000 2.217 11 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 11 K C 1.971 178.585 176.600 0.024 0.000 1.051 11 K CA 1.280 57.586 56.287 0.032 0.000 0.952 11 K CB -0.054 32.456 32.500 0.016 0.000 0.736 11 K HN 0.197 nan 8.250 nan 0.000 0.453 12 A N 0.171 123.008 122.820 0.028 0.000 1.897 12 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 12 A C 2.220 179.876 177.584 0.119 0.000 1.181 12 A CA 1.379 53.439 52.037 0.038 0.000 0.620 12 A CB -0.627 18.425 19.000 0.088 0.000 0.821 12 A HN 0.114 nan 8.150 nan 0.000 0.443 13 V N 0.058 120.016 119.914 0.074 0.000 2.332 13 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 13 V C 2.869 179.004 176.094 0.068 0.000 1.055 13 V CA 2.403 64.712 62.300 0.015 0.000 1.038 13 V CB -0.792 30.738 31.823 -0.487 0.000 0.651 13 V HN 0.699 nan 8.190 nan 0.000 0.450 14 S N -0.561 115.172 115.700 0.055 0.000 2.402 14 S HA -0.227 4.243 4.470 -0.000 0.000 0.229 14 S C 1.896 176.577 174.600 0.136 0.000 1.021 14 S CA 1.852 60.178 58.200 0.210 0.000 0.974 14 S CB -0.243 63.107 63.200 0.250 0.000 0.800 14 S HN 0.734 nan 8.310 nan 0.000 0.484 15 E N -0.356 119.866 120.200 0.038 0.000 2.106 15 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 15 E C 1.607 178.141 176.600 -0.110 0.000 0.984 15 E CA 1.249 57.606 56.400 -0.071 0.000 0.806 15 E CB -0.240 29.350 29.700 -0.183 0.000 0.750 15 E HN 0.654 nan 8.360 nan 0.000 0.458 16 F N -0.733 119.183 119.950 -0.056 0.000 2.259 16 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 16 F C 0.599 176.138 175.800 -0.435 0.000 1.088 16 F CA 0.663 58.514 58.000 -0.248 0.000 1.358 16 F CB 0.342 39.163 39.000 -0.299 0.000 1.040 16 F HN -0.007 nan 8.300 nan 0.000 0.505 17 Y N -0.326 120.098 120.300 0.206 0.000 2.553 17 Y HA 0.330 4.880 4.550 0.000 0.000 0.369 17 Y C -2.423 173.568 175.900 0.151 0.000 0.964 17 Y CA -3.223 54.978 58.100 0.168 0.000 1.156 17 Y CB -0.638 37.927 38.460 0.176 0.000 1.218 17 Y HN -0.220 nan 8.280 nan 0.000 0.630 18 P HA -0.013 nan 4.420 nan 0.000 0.263 18 P C 1.071 178.465 177.300 0.157 0.000 1.175 18 P CA 1.429 64.612 63.100 0.140 0.000 0.761 18 P CB 0.713 32.458 31.700 0.075 0.000 0.794 19 G N 2.770 111.651 108.800 0.135 0.000 2.269 19 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.277 19 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.277 19 G C 0.881 175.869 174.900 0.148 0.000 1.008 19 G CA 0.436 45.607 45.100 0.118 0.000 0.774 19 G HN 0.621 nan 8.290 nan 0.000 0.511 20 R N -1.935 118.695 120.500 0.216 0.000 2.544 20 R HA 0.292 4.632 4.340 -0.000 0.000 0.303 20 R C -0.292 176.169 176.300 0.269 0.000 0.939 20 R CA -0.158 56.082 56.100 0.233 0.000 1.102 20 R CB 0.844 31.317 30.300 0.288 0.000 1.440 20 R HN 0.353 nan 8.270 nan 0.000 0.532 21 F N 1.611 121.619 119.950 0.097 0.000 2.771 21 F HA 0.376 4.903 4.527 0.000 0.000 0.365 21 F C -1.074 174.744 175.800 0.031 0.000 1.169 21 F CA -0.197 57.836 58.000 0.054 0.000 1.093 21 F CB 1.330 40.373 39.000 0.072 0.000 1.363 21 F HN -0.156 nan 8.300 nan 0.000 0.496 22 Q N 5.324 124.922 119.800 -0.337 0.000 2.786 22 Q HA 0.520 4.860 4.340 -0.000 0.000 0.240 22 Q C -2.963 172.812 176.000 -0.376 0.000 0.928 22 Q CA -1.688 53.939 55.803 -0.293 0.000 0.721 22 Q CB 0.217 28.894 28.738 -0.102 0.000 1.318 22 Q HN 0.489 nan 8.270 nan 0.000 0.474 23 P HA 0.333 nan 4.420 nan 0.000 0.267 23 P C 0.896 178.063 177.300 -0.221 0.000 1.205 23 P CA 0.744 63.605 63.100 -0.398 0.000 0.765 23 P CB 0.942 32.380 31.700 -0.436 0.000 0.828 24 D N 1.585 121.891 120.400 -0.157 0.000 2.310 24 D HA -0.116 4.524 4.640 -0.000 0.000 0.212 24 D C 0.513 176.762 176.300 -0.085 0.000 0.965 24 D CA 0.912 54.851 54.000 -0.101 0.000 0.879 24 D CB -0.060 40.695 40.800 -0.074 0.000 0.921 24 D HN 0.463 nan 8.370 nan 0.000 0.510 25 D N -0.740 119.602 120.400 -0.095 0.000 2.517 25 D HA 0.142 4.782 4.640 -0.000 0.000 0.263 25 D C 0.979 177.225 176.300 -0.089 0.000 1.233 25 D CA -0.547 53.409 54.000 -0.073 0.000 0.849 25 D CB 0.714 41.484 40.800 -0.050 0.000 1.261 25 D HN 0.063 nan 8.370 nan 0.000 0.516 26 L N 3.777 124.941 121.223 -0.099 0.000 1.990 26 L HA -0.167 4.173 4.340 -0.000 0.000 0.213 26 L C 2.495 179.314 176.870 -0.085 0.000 1.072 26 L CA 3.011 57.785 54.840 -0.110 0.000 0.755 26 L CB -0.864 41.142 42.059 -0.089 0.000 0.889 26 L HN 0.402 nan 8.230 nan 0.000 0.432 27 K N -0.511 119.854 120.400 -0.057 0.000 2.074 27 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 27 K C 2.123 178.706 176.600 -0.029 0.000 1.048 27 K CA 1.746 58.009 56.287 -0.039 0.000 0.926 27 K CB -2.119 30.364 32.500 -0.028 0.000 0.713 27 K HN 0.664 nan 8.250 nan 0.000 0.444 28 G N -0.114 108.669 108.800 -0.029 0.000 2.402 28 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 28 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 28 G C 2.002 176.901 174.900 -0.000 0.000 1.162 28 G CA 1.505 46.601 45.100 -0.008 0.000 0.777 28 G HN 0.483 nan 8.290 nan 0.000 0.539 29 T N 0.776 115.296 114.554 -0.057 0.000 2.788 29 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 29 T C 2.559 177.194 174.700 -0.109 0.000 1.044 29 T CA 1.128 63.158 62.100 -0.117 0.000 1.139 29 T CB -0.182 68.516 68.868 -0.284 0.000 0.867 29 T HN 0.052 nan 8.240 nan 0.000 0.454 30 V N 1.655 121.520 119.914 -0.082 0.000 2.295 30 V HA -0.180 3.939 4.120 -0.000 0.000 0.246 30 V C 3.028 179.180 176.094 0.097 0.000 1.049 30 V CA 2.352 64.645 62.300 -0.012 0.000 1.024 30 V CB -1.046 30.761 31.823 -0.025 0.000 0.648 30 V HN 0.616 nan 8.190 nan 0.000 0.447 31 K N -0.041 120.406 120.400 0.078 0.000 2.057 31 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 31 K C 2.194 178.909 176.600 0.193 0.000 1.049 31 K CA 1.945 58.306 56.287 0.122 0.000 0.931 31 K CB -1.155 31.390 32.500 0.076 0.000 0.714 31 K HN 0.612 nan 8.250 nan 0.000 0.440 32 A N -0.353 122.585 122.820 0.196 0.000 1.897 32 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 32 A C 2.229 180.008 177.584 0.325 0.000 1.181 32 A CA 1.356 53.533 52.037 0.233 0.000 0.620 32 A CB -0.655 18.483 19.000 0.230 0.000 0.821 32 A HN 0.735 nan 8.150 nan 0.000 0.443 33 W N -0.122 121.222 121.300 0.075 0.000 2.350 33 W HA -0.128 4.531 4.660 -0.000 0.000 0.289 33 W C 2.224 178.802 176.519 0.098 0.000 1.215 33 W CA 1.017 58.404 57.345 0.070 0.000 1.236 33 W CB -0.988 28.514 29.460 0.070 0.000 1.130 33 W HN 0.659 nan 8.180 nan 0.000 0.541 34 H N 0.445 119.660 119.070 0.241 0.000 2.456 34 H HA -0.077 4.479 4.556 -0.000 0.000 0.296 34 H C 1.949 177.348 175.328 0.117 0.000 1.079 34 H CA 1.451 57.593 56.048 0.156 0.000 1.322 34 H CB 0.200 30.032 29.762 0.116 0.000 1.388 34 H HN 0.139 nan 8.280 nan 0.000 0.538 35 R N -0.224 120.281 120.500 0.008 0.000 2.120 35 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 35 R C 2.451 178.712 176.300 -0.064 0.000 1.123 35 R CA 1.226 57.287 56.100 -0.066 0.000 0.975 35 R CB 0.165 30.475 30.300 0.017 0.000 0.866 35 R HN 0.156 nan 8.270 nan 0.000 0.446 36 V N 0.671 120.576 119.914 -0.014 0.000 2.500 36 V HA -0.085 4.035 4.120 -0.000 0.000 0.243 36 V C 1.976 178.123 176.094 0.088 0.000 1.039 36 V CA 1.169 63.474 62.300 0.009 0.000 1.053 36 V CB -0.147 31.639 31.823 -0.062 0.000 0.695 36 V HN 0.251 nan 8.190 nan 0.000 0.463 37 L N 0.449 121.721 121.223 0.082 0.000 2.465 37 L HA 0.027 4.367 4.340 -0.000 0.000 0.224 37 L C 2.507 179.477 176.870 0.166 0.000 1.145 37 L CA 0.807 55.756 54.840 0.182 0.000 0.834 37 L CB -0.631 41.542 42.059 0.190 0.000 0.944 37 L HN 0.346 nan 8.230 nan 0.000 0.451 38 A N 0.451 123.241 122.820 -0.050 0.000 2.125 38 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 38 A C 2.277 179.840 177.584 -0.034 0.000 1.156 38 A CA 1.801 53.786 52.037 -0.086 0.000 0.671 38 A CB -0.468 18.352 19.000 -0.300 0.000 0.794 38 A HN 0.498 nan 8.150 nan 0.000 0.459 39 E N -1.568 118.597 120.200 -0.057 0.000 2.478 39 E HA 0.281 4.631 4.350 -0.000 0.000 0.194 39 E C 0.206 176.530 176.600 -0.460 0.000 1.045 39 E CA 0.052 56.291 56.400 -0.268 0.000 0.868 39 E CB -0.398 29.080 29.700 -0.370 0.000 0.885 39 E HN 0.745 nan 8.360 nan 0.000 0.505 40 Y N -0.924 119.375 120.300 -0.002 0.000 2.534 40 Y HA 0.580 5.130 4.550 -0.000 0.000 0.329 40 Y C 0.917 176.832 175.900 0.025 0.000 1.154 40 Y CA -0.572 57.533 58.100 0.009 0.000 1.192 40 Y CB 1.539 40.003 38.460 0.006 0.000 1.275 40 Y HN 0.141 nan 8.280 nan 0.000 0.491 41 E N 1.285 121.597 120.200 0.186 0.000 2.231 41 E HA 0.376 4.726 4.350 -0.000 0.000 0.277 41 E C 0.511 177.183 176.600 0.119 0.000 0.999 41 E CA -0.592 55.879 56.400 0.118 0.000 0.827 41 E CB 1.361 31.107 29.700 0.077 0.000 1.101 41 E HN 0.818 nan 8.360 nan 0.000 0.393 42 L N 1.504 122.786 121.223 0.097 0.000 2.013 42 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 42 L C 2.311 179.226 176.870 0.075 0.000 1.073 42 L CA 3.028 57.920 54.840 0.088 0.000 0.753 42 L CB -0.179 41.924 42.059 0.073 0.000 0.890 42 L HN 0.940 nan 8.230 nan 0.000 0.432 43 E N -0.742 119.497 120.200 0.065 0.000 2.058 43 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 43 E C 2.111 178.747 176.600 0.059 0.000 0.997 43 E CA 1.670 58.104 56.400 0.057 0.000 0.801 43 E CB -0.067 29.661 29.700 0.047 0.000 0.746 43 E HN 0.717 nan 8.360 nan 0.000 0.450 44 E N 1.007 121.247 120.200 0.067 0.000 2.077 44 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 44 E C 1.295 177.926 176.600 0.051 0.000 0.989 44 E CA 1.334 57.773 56.400 0.064 0.000 0.800 44 E CB -0.468 29.283 29.700 0.086 0.000 0.746 44 E HN 0.148 nan 8.360 nan 0.000 0.452 48 N N 2.001 120.721 118.700 0.034 0.000 2.166 48 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 48 N C 1.732 177.263 175.510 0.036 0.000 1.019 48 N CA 0.787 53.851 53.050 0.024 0.000 0.856 48 N CB -0.309 38.173 38.487 -0.010 0.000 0.993 48 N HN 0.360 nan 8.380 nan 0.000 0.426 49 L N 1.079 122.323 121.223 0.035 0.000 2.046 49 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 49 L C 1.926 178.786 176.870 -0.016 0.000 1.077 49 L CA 1.651 56.510 54.840 0.031 0.000 0.747 49 L CB -1.106 41.002 42.059 0.081 0.000 0.896 49 L HN 0.050 nan 8.230 nan 0.000 0.432 50 T N -0.260 114.315 114.554 0.034 0.000 2.684 50 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 50 T C 1.469 176.137 174.700 -0.053 0.000 1.036 50 T CA 1.706 63.806 62.100 0.000 0.000 1.148 50 T CB -0.380 68.553 68.868 0.107 0.000 0.863 50 T HN 0.430 nan 8.240 nan 0.000 0.436 51 D N -0.144 120.257 120.400 0.001 0.000 2.178 51 D HA -0.062 4.577 4.640 -0.000 0.000 0.202 51 D C 1.677 177.966 176.300 -0.019 0.000 0.974 51 D CA 0.810 54.805 54.000 -0.007 0.000 0.841 51 D CB -0.362 40.446 40.800 0.013 0.000 0.953 51 D HN 0.492 nan 8.370 nan 0.000 0.478 52 Y N 1.534 121.769 120.300 -0.108 0.000 2.242 52 Y HA -0.118 4.432 4.550 -0.000 0.000 0.291 52 Y C 2.237 178.061 175.900 -0.127 0.000 1.137 52 Y CA 1.649 59.691 58.100 -0.096 0.000 1.181 52 Y CB -0.050 38.364 38.460 -0.077 0.000 0.989 52 Y HN -0.059 nan 8.280 nan 0.000 0.527 53 A N 0.284 123.018 122.820 -0.143 0.000 2.119 53 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 53 A C 2.159 179.576 177.584 -0.278 0.000 1.153 53 A CA 1.507 53.351 52.037 -0.322 0.000 0.692 53 A CB -1.037 17.323 19.000 -1.066 0.000 0.799 53 A HN 0.470 nan 8.150 nan 0.000 0.458 54 K N -0.329 119.943 120.400 -0.214 0.000 2.288 54 K HA 0.153 4.473 4.320 -0.000 0.000 0.201 54 K C 1.505 178.017 176.600 -0.146 0.000 1.048 54 K CA 1.708 57.910 56.287 -0.142 0.000 0.956 54 K CB -1.061 31.385 32.500 -0.090 0.000 0.746 54 K HN 1.186 nan 8.250 nan 0.000 0.461 55 V N -3.614 116.178 119.914 -0.203 0.000 3.330 55 V HA 0.378 4.497 4.120 -0.000 0.000 0.309 55 V C -0.439 175.512 176.094 -0.238 0.000 1.481 55 V CA -0.805 61.380 62.300 -0.191 0.000 1.068 55 V CB -0.037 31.689 31.823 -0.162 0.000 0.935 55 V HN 0.352 nan 8.190 nan 0.000 0.453 56 N N 1.298 119.819 118.700 -0.298 0.000 2.354 56 N HA 0.491 5.230 4.740 -0.000 0.000 0.287 56 N C 0.896 176.353 175.510 -0.089 0.000 1.016 56 N CA 0.432 53.319 53.050 -0.273 0.000 0.871 56 N CB 2.380 40.497 38.487 -0.617 0.000 1.299 56 N HN 0.329 nan 8.380 nan 0.000 0.482 57 K N 2.038 122.327 120.400 -0.186 0.000 2.217 57 K HA 0.086 4.406 4.320 -0.000 0.000 0.202 57 K C 0.419 176.836 176.600 -0.304 0.000 1.051 57 K CA 1.006 57.108 56.287 -0.309 0.000 0.952 57 K CB -0.337 31.781 32.500 -0.637 0.000 0.736 57 K HN 0.491 nan 8.250 nan 0.000 0.453 58 F N 0.050 120.054 119.950 0.090 0.000 2.470 58 F HA 0.430 4.958 4.527 0.000 0.000 0.329 58 F C -2.225 173.448 175.800 -0.212 0.000 1.072 58 F CA -3.064 54.929 58.000 -0.011 0.000 0.989 58 F CB 1.906 40.917 39.000 0.019 0.000 1.193 58 F HN -0.187 nan 8.300 nan 0.000 0.481 59 P HA 0.096 nan 4.420 nan 0.000 0.269 59 P C -2.490 174.717 177.300 -0.155 0.000 1.215 59 P CA -0.868 61.836 63.100 -0.660 0.000 0.780 59 P CB -0.125 31.340 31.700 -0.392 0.000 0.898 60 P HA 0.128 nan 4.420 nan 0.000 0.276 60 P C -0.452 176.755 177.300 -0.156 0.000 1.252 60 P CA -0.130 62.680 63.100 -0.484 0.000 0.802 60 P CB 0.559 31.609 31.700 -1.083 0.000 1.035 61 T N -2.867 111.573 114.554 -0.191 0.000 2.897 61 T HA 0.158 4.508 4.350 -0.000 0.000 0.278 61 T C 1.187 175.553 174.700 -0.556 0.000 0.981 61 T CA -0.650 61.334 62.100 -0.194 0.000 0.973 61 T CB 0.621 69.392 68.868 -0.163 0.000 1.092 61 T HN 0.137 nan 8.240 nan 0.000 0.543 62 V N 1.189 120.482 119.914 -1.034 0.000 2.515 62 V HA -0.127 3.992 4.120 -0.000 0.000 0.250 62 V C 2.741 178.474 176.094 -0.601 0.000 1.058 62 V CA 2.659 64.264 62.300 -1.159 0.000 1.064 62 V CB -1.077 29.889 31.823 -1.429 0.000 0.675 62 V HN 1.100 nan 8.190 nan 0.000 0.461 63 S N -1.004 114.436 115.700 -0.433 0.000 2.423 63 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 63 S C 1.604 176.058 174.600 -0.244 0.000 1.014 63 S CA 1.434 59.462 58.200 -0.286 0.000 0.965 63 S CB -0.577 62.507 63.200 -0.193 0.000 0.785 63 S HN 0.700 nan 8.310 nan 0.000 0.495 64 D N 1.376 121.616 120.400 -0.267 0.000 2.348 64 D HA 0.080 4.720 4.640 -0.000 0.000 0.216 64 D C 1.378 177.547 176.300 -0.219 0.000 0.970 64 D CA 0.678 54.552 54.000 -0.210 0.000 0.889 64 D CB -0.008 40.599 40.800 -0.321 0.000 0.912 64 D HN 0.490 nan 8.370 nan 0.000 0.524 65 L N -0.041 121.017 121.223 -0.276 0.000 2.640 65 L HA 0.167 4.507 4.340 -0.000 0.000 0.230 65 L C 1.981 178.713 176.870 -0.230 0.000 1.123 65 L CA 0.006 54.712 54.840 -0.224 0.000 0.900 65 L CB 0.242 42.170 42.059 -0.217 0.000 1.146 65 L HN -0.098 nan 8.230 nan 0.000 0.484 66 L N 0.433 121.492 121.223 -0.274 0.000 2.492 66 L HA 0.086 4.426 4.340 -0.000 0.000 0.223 66 L C 1.130 177.905 176.870 -0.159 0.000 1.132 66 L CA 0.477 55.115 54.840 -0.338 0.000 0.850 66 L CB -0.698 41.123 42.059 -0.396 0.000 0.966 66 L HN 0.249 nan 8.230 nan 0.000 0.454 67 K N 0.000 120.343 120.400 -0.095 0.000 2.780 67 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 67 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 67 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 67 K HN 0.000 nan 8.250 nan 0.000 0.543