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 2nyz_1_D DATA FIRST_RESID 7 DATA SEQUENCE DKRTcVSLTT QRLPVSRIKT YTITEGSLRA VIFITKRGLK VcADPQATWV DATA SEQUENCE RDVVRSMDRK S 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.295 176.300 -0.008 0.000 2.045 7 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 7 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 8 K N 0.970 121.365 120.400 -0.008 0.000 2.110 8 K HA 0.596 4.916 4.320 -0.000 0.000 0.263 8 K C -0.709 175.886 176.600 -0.009 0.000 0.975 8 K CA -0.261 56.020 56.287 -0.010 0.000 0.895 8 K CB 1.467 33.961 32.500 -0.011 0.000 1.060 8 K HN 0.194 nan 8.250 nan 0.000 0.448 9 R N 1.357 121.850 120.500 -0.011 0.000 2.670 9 R HA 0.407 4.747 4.340 -0.000 0.000 0.289 9 R C -0.970 175.323 176.300 -0.011 0.000 0.965 9 R CA -0.666 55.429 56.100 -0.009 0.000 0.899 9 R CB 2.409 32.704 30.300 -0.007 0.000 1.173 9 R HN 0.636 nan 8.270 nan 0.000 0.456 10 T N 0.362 114.912 114.554 -0.008 0.000 2.887 10 T HA 0.388 4.738 4.350 -0.000 0.000 0.292 10 T C -0.792 173.905 174.700 -0.005 0.000 1.087 10 T CA -0.437 61.657 62.100 -0.009 0.000 1.009 10 T CB 1.522 70.385 68.868 -0.007 0.000 1.203 10 T HN 0.521 nan 8.240 nan 0.000 0.518 11 c N 1.966 120.562 118.600 -0.007 0.000 2.303 11 c HA 0.517 5.087 4.570 -0.000 0.000 0.326 11 c C 1.741 175.833 174.090 0.003 0.000 1.285 11 c CA -0.518 55.811 56.329 -0.001 0.000 1.675 11 c CB 0.100 42.607 42.510 -0.005 0.000 2.289 11 c HN 0.794 nan 8.230 nan 0.000 0.512 12 V N 2.084 122.003 119.914 0.009 0.000 3.431 12 V HA 0.149 4.269 4.120 -0.000 0.000 0.253 12 V C 0.780 176.883 176.094 0.015 0.000 1.184 12 V CA 0.864 63.170 62.300 0.010 0.000 1.104 12 V CB 0.038 31.867 31.823 0.010 0.000 0.799 12 V HN 0.850 nan 8.190 nan 0.000 0.462 13 S N -0.136 115.577 115.700 0.021 0.000 2.564 13 S HA 0.748 5.218 4.470 -0.000 0.000 0.274 13 S C -0.985 173.639 174.600 0.041 0.000 1.124 13 S CA -0.451 57.767 58.200 0.030 0.000 0.869 13 S CB 2.455 65.674 63.200 0.032 0.000 1.105 13 S HN 0.138 nan 8.310 nan 0.000 0.472 14 L N 1.706 122.961 121.223 0.054 0.000 2.322 14 L HA 0.521 4.861 4.340 -0.000 0.000 0.281 14 L C 0.816 177.752 176.870 0.110 0.000 1.014 14 L CA -0.695 54.193 54.840 0.079 0.000 0.815 14 L CB 1.780 43.883 42.059 0.074 0.000 1.247 14 L HN 0.620 nan 8.230 nan 0.000 0.421 15 T N -0.003 114.642 114.554 0.152 0.000 2.856 15 T HA 0.010 4.360 4.350 -0.000 0.000 0.329 15 T C 1.120 175.922 174.700 0.170 0.000 1.094 15 T CA 0.610 62.806 62.100 0.160 0.000 1.112 15 T CB 0.598 69.591 68.868 0.209 0.000 1.009 15 T HN 0.898 nan 8.240 nan 0.000 0.550 16 T N 0.640 115.257 114.554 0.104 0.000 2.985 16 T HA 0.321 4.671 4.350 -0.000 0.000 0.254 16 T C 0.603 175.302 174.700 -0.001 0.000 1.021 16 T CA -0.256 61.889 62.100 0.075 0.000 0.957 16 T CB 0.251 69.144 68.868 0.041 0.000 1.047 16 T HN 0.545 nan 8.240 nan 0.000 0.511 17 Q N 0.956 120.735 119.800 -0.036 0.000 2.205 17 Q HA 0.598 4.938 4.340 -0.000 0.000 0.249 17 Q C -0.237 175.542 176.000 -0.368 0.000 0.948 17 Q CA -0.621 55.080 55.803 -0.170 0.000 0.895 17 Q CB 1.385 30.052 28.738 -0.118 0.000 1.249 17 Q HN 0.291 nan 8.270 nan 0.000 0.458 18 R N 0.659 120.747 120.500 -0.687 0.000 2.532 18 R HA 0.499 4.839 4.340 -0.000 0.000 0.272 18 R C -0.680 175.216 176.300 -0.673 0.000 1.032 18 R CA -0.621 54.645 56.100 -1.391 0.000 1.089 18 R CB 0.715 30.132 30.300 -1.473 0.000 1.098 18 R HN 0.433 nan 8.270 nan 0.000 0.526 19 L N 2.698 123.617 121.223 -0.507 0.000 2.317 19 L HA 0.427 4.767 4.340 -0.000 0.000 0.281 19 L C -2.155 174.649 176.870 -0.111 0.000 1.024 19 L CA -2.169 52.595 54.840 -0.128 0.000 0.810 19 L CB 1.973 44.042 42.059 0.017 0.000 1.240 19 L HN 0.278 nan 8.230 nan 0.000 0.427 20 P HA 0.028 nan 4.420 nan 0.000 0.281 20 P C 0.622 177.890 177.300 -0.054 0.000 1.252 20 P CA -0.263 62.795 63.100 -0.070 0.000 0.778 20 P CB 1.442 33.106 31.700 -0.060 0.000 0.895 21 V N 3.261 123.147 119.914 -0.047 0.000 2.660 21 V HA -0.199 3.921 4.120 -0.000 0.000 0.257 21 V C 1.362 177.437 176.094 -0.030 0.000 1.088 21 V CA 2.573 64.841 62.300 -0.054 0.000 1.106 21 V CB -0.840 30.959 31.823 -0.040 0.000 0.686 21 V HN 0.675 nan 8.190 nan 0.000 0.481 22 S N -0.754 114.932 115.700 -0.023 0.000 2.859 22 S HA 0.234 4.704 4.470 -0.000 0.000 0.245 22 S C 1.133 175.729 174.600 -0.008 0.000 1.008 22 S CA 0.028 58.221 58.200 -0.012 0.000 1.089 22 S CB -0.183 63.009 63.200 -0.013 0.000 0.798 22 S HN 0.711 nan 8.310 nan 0.000 0.477 23 R N -0.310 120.185 120.500 -0.007 0.000 2.425 23 R HA 0.358 4.698 4.340 -0.000 0.000 0.299 23 R C -0.814 175.500 176.300 0.023 0.000 0.830 23 R CA -0.070 56.033 56.100 0.005 0.000 1.052 23 R CB 0.550 30.848 30.300 -0.002 0.000 1.747 23 R HN 0.404 nan 8.270 nan 0.000 0.472 24 I N 1.860 122.442 120.570 0.020 0.000 2.310 24 I HA 0.124 4.294 4.170 -0.000 0.000 0.287 24 I C 1.258 177.430 176.117 0.092 0.000 1.073 24 I CA -0.199 61.140 61.300 0.065 0.000 1.216 24 I CB 1.348 39.365 38.000 0.027 0.000 1.415 24 I HN 0.001 nan 8.210 nan 0.000 0.480 25 K N 3.568 124.024 120.400 0.092 0.000 1.991 25 K HA -0.093 4.227 4.320 -0.000 0.000 0.212 25 K C 0.603 177.272 176.600 0.114 0.000 1.049 25 K CA 1.494 57.833 56.287 0.085 0.000 0.932 25 K CB 0.256 32.796 32.500 0.068 0.000 0.717 25 K HN 0.640 nan 8.250 nan 0.000 0.441 26 T N -1.976 112.665 114.554 0.145 0.000 2.676 26 T HA 0.440 4.790 4.350 -0.000 0.000 0.269 26 T C -1.151 173.726 174.700 0.295 0.000 0.952 26 T CA -0.432 61.769 62.100 0.168 0.000 1.040 26 T CB 1.152 70.070 68.868 0.083 0.000 1.352 26 T HN 0.361 nan 8.240 nan 0.000 0.554 27 Y N -0.914 119.432 120.300 0.077 0.000 2.702 27 Y HA 0.635 5.185 4.550 -0.000 0.000 0.336 27 Y C -1.422 174.461 175.900 -0.027 0.000 1.203 27 Y CA -0.731 57.400 58.100 0.052 0.000 1.072 27 Y CB 1.271 39.807 38.460 0.126 0.000 1.327 27 Y HN 0.901 nan 8.280 nan 0.000 0.456 28 T N 3.625 118.015 114.554 -0.272 0.000 3.486 28 T HA 0.398 4.748 4.350 -0.000 0.000 0.375 28 T C -2.153 172.449 174.700 -0.163 0.000 1.459 28 T CA -0.460 61.401 62.100 -0.398 0.000 1.151 28 T CB 0.667 69.386 68.868 -0.249 0.000 1.336 28 T HN 1.066 nan 8.240 nan 0.000 0.477 29 I N 3.829 124.324 120.570 -0.124 0.000 2.440 29 I HA 0.684 4.854 4.170 -0.000 0.000 0.294 29 I C -0.486 175.585 176.117 -0.076 0.000 0.995 29 I CA -0.096 61.168 61.300 -0.061 0.000 1.306 29 I CB 1.391 39.389 38.000 -0.004 0.000 1.407 29 I HN 0.762 nan 8.210 nan 0.000 0.501 30 T N 6.335 120.848 114.554 -0.069 0.000 2.928 30 T HA 0.382 4.732 4.350 -0.000 0.000 0.296 30 T C -1.001 173.673 174.700 -0.044 0.000 1.000 30 T CA -0.623 61.443 62.100 -0.057 0.000 0.989 30 T CB 1.365 70.200 68.868 -0.057 0.000 1.005 30 T HN 0.560 nan 8.240 nan 0.000 0.442 31 E N 0.928 121.107 120.200 -0.036 0.000 2.249 31 E HA 0.780 5.130 4.350 -0.000 0.000 0.263 31 E C 0.581 177.167 176.600 -0.024 0.000 0.950 31 E CA -0.935 55.448 56.400 -0.028 0.000 0.827 31 E CB 2.184 31.869 29.700 -0.024 0.000 1.220 31 E HN 0.803 nan 8.360 nan 0.000 0.411 32 G N 0.402 109.190 108.800 -0.019 0.000 1.732 32 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.054 32 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.054 32 G C 0.795 175.687 174.900 -0.013 0.000 0.951 32 G CA 0.185 45.276 45.100 -0.016 0.000 1.146 32 G HN 0.413 nan 8.290 nan 0.000 0.353 33 S N -0.076 115.617 115.700 -0.012 0.000 2.355 33 S HA 0.244 4.714 4.470 -0.000 0.000 0.210 33 S C 0.606 175.201 174.600 -0.009 0.000 1.035 33 S CA 1.590 59.785 58.200 -0.009 0.000 1.011 33 S CB -0.244 62.952 63.200 -0.007 0.000 1.000 33 S HN 0.889 nan 8.310 nan 0.000 0.423 34 L N 2.122 123.339 121.223 -0.010 0.000 2.316 34 L HA 0.450 4.790 4.340 -0.000 0.000 0.280 34 L C -0.198 176.662 176.870 -0.018 0.000 1.006 34 L CA -0.514 54.320 54.840 -0.010 0.000 0.836 34 L CB 1.064 43.120 42.059 -0.005 0.000 1.221 34 L HN 0.038 nan 8.230 nan 0.000 0.418 35 R N 3.987 124.475 120.500 -0.020 0.000 2.502 35 R HA 0.512 4.852 4.340 -0.000 0.000 0.292 35 R C -0.696 175.581 176.300 -0.038 0.000 0.998 35 R CA 0.889 56.971 56.100 -0.029 0.000 1.056 35 R CB 0.260 30.544 30.300 -0.026 0.000 0.939 35 R HN 0.848 nan 8.270 nan 0.000 0.411 36 A N 3.547 126.335 122.820 -0.053 0.000 2.567 36 A HA 0.616 4.936 4.320 -0.000 0.000 0.289 36 A C -1.469 176.042 177.584 -0.122 0.000 1.177 36 A CA -0.754 51.237 52.037 -0.076 0.000 0.694 36 A CB 1.750 20.714 19.000 -0.060 0.000 1.292 36 A HN 0.447 nan 8.150 nan 0.000 0.425 37 V N 0.641 120.433 119.914 -0.202 0.000 2.555 37 V HA 0.479 4.599 4.120 -0.000 0.000 0.302 37 V C -0.648 175.183 176.094 -0.439 0.000 1.038 37 V CA -0.141 61.945 62.300 -0.357 0.000 0.887 37 V CB 1.483 32.959 31.823 -0.577 0.000 0.991 37 V HN 0.619 nan 8.190 nan 0.000 0.434 38 I N 5.010 125.356 120.570 -0.374 0.000 2.503 38 I HA 0.344 4.513 4.170 -0.000 0.000 0.277 38 I C -0.839 175.180 176.117 -0.165 0.000 1.078 38 I CA -0.185 60.973 61.300 -0.236 0.000 1.184 38 I CB 0.439 38.376 38.000 -0.105 0.000 1.353 38 I HN 0.417 nan 8.210 nan 0.000 0.490 39 F N 5.625 125.633 119.950 0.096 0.000 2.504 39 F HA 0.223 4.750 4.527 -0.000 0.000 0.369 39 F C 0.657 176.510 175.800 0.088 0.000 1.082 39 F CA -0.235 57.831 58.000 0.111 0.000 1.216 39 F CB 0.231 39.297 39.000 0.110 0.000 1.108 39 F HN 0.162 nan 8.300 nan 0.000 0.554 40 I N 2.684 123.408 120.570 0.257 0.000 2.392 40 I HA 0.240 4.410 4.170 -0.000 0.000 0.295 40 I C 0.436 176.644 176.117 0.152 0.000 0.985 40 I CA -0.603 60.790 61.300 0.156 0.000 1.221 40 I CB 1.208 39.270 38.000 0.104 0.000 1.366 40 I HN 0.569 nan 8.210 nan 0.000 0.467 41 T N 1.854 116.477 114.554 0.114 0.000 2.918 41 T HA 0.332 4.682 4.350 -0.000 0.000 0.283 41 T C 0.935 175.674 174.700 0.064 0.000 1.001 41 T CA -0.782 61.371 62.100 0.088 0.000 1.041 41 T CB 1.580 70.491 68.868 0.071 0.000 1.028 41 T HN 0.526 nan 8.240 nan 0.000 0.511 42 K N -0.044 120.387 120.400 0.051 0.000 2.360 42 K HA -0.085 4.235 4.320 -0.000 0.000 0.201 42 K C 2.122 178.742 176.600 0.032 0.000 1.046 42 K CA 0.937 57.247 56.287 0.040 0.000 0.940 42 K CB -0.055 32.463 32.500 0.031 0.000 0.748 42 K HN 0.523 nan 8.250 nan 0.000 0.465 43 R N -0.569 119.951 120.500 0.033 0.000 2.334 43 R HA 0.005 4.345 4.340 -0.000 0.000 0.216 43 R C 0.694 177.012 176.300 0.029 0.000 0.905 43 R CA 0.593 56.709 56.100 0.027 0.000 1.064 43 R CB 0.503 30.817 30.300 0.023 0.000 1.046 43 R HN 0.301 nan 8.270 nan 0.000 0.508 44 G N 1.077 109.899 108.800 0.037 0.000 2.134 44 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.225 44 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.225 44 G C -0.234 174.694 174.900 0.047 0.000 1.944 44 G CA -0.277 44.845 45.100 0.036 0.000 1.512 44 G HN 0.280 nan 8.290 nan 0.000 0.493 45 L N 1.415 122.664 121.223 0.043 0.000 4.459 45 L HA -0.029 4.311 4.340 -0.000 0.000 0.554 45 L C 0.298 177.211 176.870 0.071 0.000 1.098 45 L CA 1.058 55.928 54.840 0.051 0.000 0.521 45 L CB 0.136 42.224 42.059 0.049 0.000 0.599 45 L HN 0.578 nan 8.230 nan 0.000 1.090 46 K N 4.326 124.767 120.400 0.069 0.000 2.156 46 K HA 0.727 5.046 4.320 -0.000 0.000 0.254 46 K C -1.213 175.449 176.600 0.103 0.000 0.950 46 K CA -0.901 55.436 56.287 0.085 0.000 0.849 46 K CB 2.339 34.871 32.500 0.054 0.000 1.100 46 K HN 0.367 nan 8.250 nan 0.000 0.434 47 V N 1.958 121.960 119.914 0.146 0.000 2.569 47 V HA 0.155 4.275 4.120 -0.000 0.000 0.301 47 V C -0.589 175.596 176.094 0.151 0.000 1.044 47 V CA -1.055 61.350 62.300 0.175 0.000 0.874 47 V CB 1.615 33.597 31.823 0.265 0.000 1.002 47 V HN 0.924 nan 8.190 nan 0.000 0.424 48 c N 4.604 123.263 118.600 0.098 0.000 2.499 48 c HA 0.827 5.397 4.570 -0.000 0.000 0.386 48 c C 0.903 175.050 174.090 0.096 0.000 1.293 48 c CA -0.155 56.199 56.329 0.040 0.000 1.884 48 c CB -0.338 42.188 42.510 0.027 0.000 2.509 48 c HN 1.030 nan 8.230 nan 0.000 0.566 49 A N 2.559 125.396 122.820 0.027 0.000 2.435 49 A HA 0.694 5.014 4.320 -0.000 0.000 0.296 49 A C -0.949 176.626 177.584 -0.015 0.000 1.147 49 A CA -0.370 51.730 52.037 0.105 0.000 0.775 49 A CB 0.809 19.953 19.000 0.240 0.000 1.340 49 A HN 0.754 nan 8.150 nan 0.000 0.427 50 D N 0.101 120.505 120.400 0.007 0.000 2.264 50 D HA 0.390 5.030 4.640 -0.000 0.000 0.250 50 D C -1.798 174.437 176.300 -0.108 0.000 1.113 50 D CA -1.442 52.539 54.000 -0.031 0.000 0.871 50 D CB 1.690 42.503 40.800 0.021 0.000 1.167 50 D HN 0.059 nan 8.370 nan 0.000 0.447 51 P HA -0.081 nan 4.420 nan 0.000 0.222 51 P C 1.138 178.382 177.300 -0.093 0.000 1.153 51 P CA 0.989 64.022 63.100 -0.112 0.000 0.798 51 P CB 0.164 31.815 31.700 -0.082 0.000 0.796 52 Q N -0.274 119.490 119.800 -0.059 0.000 2.297 52 Q HA 0.058 4.398 4.340 -0.000 0.000 0.204 52 Q C 0.749 176.727 176.000 -0.035 0.000 0.962 52 Q CA 0.357 56.138 55.803 -0.037 0.000 0.879 52 Q CB -0.701 28.029 28.738 -0.013 0.000 0.947 52 Q HN -0.022 nan 8.270 nan 0.000 0.462 53 A N 1.534 124.321 122.820 -0.055 0.000 2.522 53 A HA 0.092 4.412 4.320 -0.000 0.000 0.256 53 A C 0.940 178.469 177.584 -0.093 0.000 1.086 53 A CA 0.250 52.267 52.037 -0.033 0.000 0.763 53 A CB 0.256 19.229 19.000 -0.044 0.000 1.024 53 A HN 0.384 nan 8.150 nan 0.000 0.502 54 T N 3.355 117.928 114.554 0.032 0.000 2.624 54 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 54 T C 1.744 176.471 174.700 0.046 0.000 1.041 54 T CA 2.140 64.265 62.100 0.042 0.000 1.159 54 T CB -0.375 68.549 68.868 0.093 0.000 0.863 54 T HN 0.980 nan 8.240 nan 0.000 0.434 55 W N 2.189 123.492 121.300 0.006 0.000 2.342 55 W HA -0.118 4.542 4.660 -0.000 0.000 0.297 55 W C 1.607 178.124 176.519 -0.005 0.000 1.213 55 W CA 0.561 57.900 57.345 -0.010 0.000 1.251 55 W CB -1.687 27.761 29.460 -0.020 0.000 1.136 55 W HN 0.105 nan 8.180 nan 0.000 0.526 56 V N 2.824 122.174 119.914 -0.939 0.000 2.219 56 V HA -0.375 3.745 4.120 -0.000 0.000 0.248 56 V C 2.922 178.835 176.094 -0.302 0.000 1.053 56 V CA 3.066 64.858 62.300 -0.847 0.000 1.009 56 V CB -1.178 30.220 31.823 -0.709 0.000 0.636 56 V HN 0.117 nan 8.190 nan 0.000 0.445 57 R N -0.075 120.300 120.500 -0.210 0.000 2.139 57 R HA -0.220 4.120 4.340 -0.000 0.000 0.243 57 R C 2.175 178.419 176.300 -0.093 0.000 1.145 57 R CA 1.721 57.746 56.100 -0.125 0.000 0.976 57 R CB -0.589 29.659 30.300 -0.088 0.000 0.866 57 R HN 0.586 nan 8.270 nan 0.000 0.449 58 D N 0.291 120.652 120.400 -0.066 0.000 2.178 58 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 58 D C 1.674 177.949 176.300 -0.042 0.000 0.974 58 D CA 0.943 54.927 54.000 -0.026 0.000 0.841 58 D CB 0.310 41.127 40.800 0.028 0.000 0.953 58 D HN 0.042 nan 8.370 nan 0.000 0.478 59 V N 0.299 120.169 119.914 -0.074 0.000 2.591 59 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 59 V C 2.686 178.705 176.094 -0.124 0.000 1.053 59 V CA 0.685 62.920 62.300 -0.108 0.000 1.068 59 V CB 0.009 31.693 31.823 -0.231 0.000 0.689 59 V HN 0.055 nan 8.190 nan 0.000 0.462 60 V N 0.347 120.173 119.914 -0.146 0.000 2.244 60 V HA -0.231 3.889 4.120 -0.000 0.000 0.244 60 V C 2.575 178.560 176.094 -0.182 0.000 1.042 60 V CA 2.047 64.186 62.300 -0.268 0.000 1.006 60 V CB -0.829 30.787 31.823 -0.345 0.000 0.641 60 V HN 0.426 nan 8.190 nan 0.000 0.446 61 R N 1.168 121.598 120.500 -0.116 0.000 2.105 61 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 61 R C 2.378 178.654 176.300 -0.041 0.000 1.135 61 R CA 1.788 57.850 56.100 -0.064 0.000 0.967 61 R CB -0.616 29.657 30.300 -0.045 0.000 0.861 61 R HN 0.672 nan 8.270 nan 0.000 0.442 62 S N -0.517 115.158 115.700 -0.041 0.000 2.603 62 S HA -0.003 4.467 4.470 -0.000 0.000 0.220 62 S C 1.592 176.181 174.600 -0.018 0.000 0.967 62 S CA 0.390 58.576 58.200 -0.023 0.000 0.920 62 S CB 0.206 63.394 63.200 -0.019 0.000 0.773 62 S HN 0.268 nan 8.310 nan 0.000 0.529 63 M N 0.347 119.931 119.600 -0.028 0.000 2.379 63 M HA 0.237 4.717 4.480 -0.000 0.000 0.265 63 M C 0.239 176.553 176.300 0.024 0.000 1.095 63 M CA 0.362 55.661 55.300 -0.001 0.000 1.075 63 M CB 0.494 33.088 32.600 -0.009 0.000 1.443 63 M HN 0.109 nan 8.290 nan 0.000 0.519 64 D N 0.523 120.926 120.400 0.005 0.000 2.347 64 D HA 0.015 4.655 4.640 -0.000 0.000 0.213 64 D C 1.379 177.697 176.300 0.029 0.000 0.985 64 D CA 0.457 54.477 54.000 0.033 0.000 0.879 64 D CB 0.099 40.910 40.800 0.018 0.000 0.919 64 D HN 0.260 nan 8.370 nan 0.000 0.526 65 R N 0.725 121.235 120.500 0.017 0.000 2.307 65 R HA 0.052 4.392 4.340 -0.000 0.000 0.199 65 R C 0.951 177.263 176.300 0.021 0.000 1.000 65 R CA 0.355 56.464 56.100 0.015 0.000 1.023 65 R CB 0.114 30.419 30.300 0.009 0.000 0.908 65 R HN 0.214 nan 8.270 nan 0.000 0.473 66 K N 0.075 120.492 120.400 0.029 0.000 2.536 66 K HA 0.135 4.455 4.320 -0.000 0.000 0.203 66 K C -0.187 176.439 176.600 0.044 0.000 1.063 66 K CA -0.080 56.227 56.287 0.032 0.000 1.063 66 K CB 1.018 33.538 32.500 0.032 0.000 0.843 66 K HN 0.051 nan 8.250 nan 0.000 0.521 67 S N 0.000 115.730 115.700 0.050 0.000 2.498 67 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 67 S CA 0.000 58.237 58.200 0.061 0.000 1.107 67 S CB 0.000 63.258 63.200 0.096 0.000 0.593 67 S HN 0.000 nan 8.310 nan 0.000 0.517