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 2qpf_1_B DATA FIRST_RESID 9 DATA SEQUENCE KXPLMVKVLD AVRGSPAVDV AVKVFKKTSE GSWEPFASGK TAESGELHGL DATA SEQUENCE TTDEKFVEGV YRVELDTKSY WKTLGISPFH EFADVVFTAN DSGHRHYTIA DATA SEQUENCE ALLSPYSYST TAVVS 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.597 176.600 -0.005 0.000 0.988 9 K CA 0.000 56.392 56.287 0.176 0.000 0.838 9 K CB 0.000 32.544 32.500 0.073 0.000 1.064 12 L N 1.618 122.574 121.223 -0.445 0.000 2.555 12 L HA 0.605 4.945 4.340 -0.000 0.000 0.264 12 L C -1.110 175.602 176.870 -0.262 0.000 0.972 12 L CA -0.428 54.181 54.840 -0.385 0.000 0.876 12 L CB 1.459 43.094 42.059 -0.707 0.000 1.216 12 L HN -0.029 nan 8.230 nan 0.000 0.415 13 M N 4.096 123.577 119.600 -0.199 0.000 2.664 13 M HA 0.761 5.241 4.480 -0.000 0.000 0.314 13 M C -1.041 175.143 176.300 -0.192 0.000 1.200 13 M CA -1.016 54.137 55.300 -0.244 0.000 0.916 13 M CB 2.470 34.903 32.600 -0.278 0.000 1.717 13 M HN 0.209 nan 8.290 nan 0.000 0.470 14 V N 1.859 121.640 119.914 -0.221 0.000 2.638 14 V HA 0.528 4.648 4.120 -0.000 0.000 0.306 14 V C -0.834 175.158 176.094 -0.169 0.000 1.052 14 V CA -0.906 61.298 62.300 -0.159 0.000 0.885 14 V CB 2.111 33.856 31.823 -0.130 0.000 0.999 14 V HN 0.758 nan 8.190 nan 0.000 0.424 15 K N 3.729 124.054 120.400 -0.125 0.000 2.471 15 K HA 0.822 5.141 4.320 -0.000 0.000 0.252 15 K C -1.646 174.899 176.600 -0.092 0.000 0.938 15 K CA -0.732 55.493 56.287 -0.104 0.000 0.796 15 K CB 2.757 35.210 32.500 -0.078 0.000 1.161 15 K HN 0.405 nan 8.250 nan 0.000 0.425 16 V N 4.179 124.030 119.914 -0.106 0.000 2.638 16 V HA 0.493 4.613 4.120 -0.000 0.000 0.306 16 V C -0.578 175.446 176.094 -0.116 0.000 1.052 16 V CA -0.915 61.307 62.300 -0.130 0.000 0.885 16 V CB 1.704 33.398 31.823 -0.214 0.000 0.999 16 V HN 0.631 nan 8.190 nan 0.000 0.424 17 L N 2.898 124.074 121.223 -0.079 0.000 2.341 17 L HA 0.672 5.012 4.340 -0.000 0.000 0.267 17 L C -0.854 176.010 176.870 -0.010 0.000 1.009 17 L CA -0.578 54.242 54.840 -0.035 0.000 0.819 17 L CB 2.322 44.386 42.059 0.008 0.000 1.323 17 L HN 0.588 nan 8.230 nan 0.000 0.425 18 D N 1.010 121.434 120.400 0.041 0.000 2.414 18 D HA 0.366 5.005 4.640 -0.000 0.000 0.232 18 D C 0.323 176.737 176.300 0.191 0.000 1.070 18 D CA -0.350 53.736 54.000 0.143 0.000 0.839 18 D CB 2.264 43.159 40.800 0.159 0.000 1.079 18 D HN 0.604 nan 8.370 nan 0.000 0.521 19 A N 3.284 126.253 122.820 0.247 0.000 2.167 19 A HA 0.037 4.357 4.320 -0.000 0.000 0.214 19 A C 1.839 179.539 177.584 0.193 0.000 1.151 19 A CA 0.450 52.602 52.037 0.191 0.000 0.735 19 A CB 0.174 19.281 19.000 0.178 0.000 0.802 19 A HN 0.478 nan 8.150 nan 0.000 0.467 20 V N -0.452 119.628 119.914 0.277 0.000 2.599 20 V HA -0.066 4.054 4.120 -0.000 0.000 0.245 20 V C 2.311 178.512 176.094 0.178 0.000 1.046 20 V CA 1.583 64.020 62.300 0.228 0.000 1.065 20 V CB -0.494 31.513 31.823 0.307 0.000 0.703 20 V HN 0.527 nan 8.190 nan 0.000 0.464 21 R N 0.023 120.637 120.500 0.190 0.000 2.308 21 R HA 0.288 4.628 4.340 -0.000 0.000 0.202 21 R C 1.366 177.726 176.300 0.100 0.000 0.898 21 R CA 0.627 56.806 56.100 0.133 0.000 1.046 21 R CB 0.374 30.754 30.300 0.133 0.000 1.026 21 R HN 0.497 nan 8.270 nan 0.000 0.512 22 G N 2.410 111.272 108.800 0.103 0.000 2.333 22 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.296 22 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.296 22 G C -0.148 174.789 174.900 0.062 0.000 1.059 22 G CA 0.632 45.777 45.100 0.075 0.000 1.050 22 G HN 0.454 nan 8.290 nan 0.000 0.508 23 S N -1.587 114.152 115.700 0.066 0.000 2.638 23 S HA 0.876 5.346 4.470 -0.000 0.000 0.274 23 S C -3.084 171.538 174.600 0.037 0.000 1.157 23 S CA -1.480 56.750 58.200 0.050 0.000 0.826 23 S CB 2.883 66.117 63.200 0.058 0.000 1.139 23 S HN 0.106 nan 8.310 nan 0.000 0.474 24 P HA 0.345 nan 4.420 nan 0.000 0.269 24 P C -0.936 176.352 177.300 -0.020 0.000 1.215 24 P CA -0.150 62.945 63.100 -0.008 0.000 0.780 24 P CB 0.214 31.910 31.700 -0.007 0.000 0.898 25 A N 2.959 125.714 122.820 -0.109 0.000 2.415 25 A HA 0.387 4.707 4.320 -0.000 0.000 0.309 25 A C -0.106 177.376 177.584 -0.169 0.000 1.356 25 A CA -0.340 51.549 52.037 -0.248 0.000 0.998 25 A CB -0.533 18.070 19.000 -0.661 0.000 1.145 25 A HN 0.350 nan 8.150 nan 0.000 0.545 26 V N 2.778 122.702 119.914 0.016 0.000 2.567 26 V HA 0.333 4.453 4.120 -0.000 0.000 0.289 26 V C 0.589 176.720 176.094 0.061 0.000 1.049 26 V CA 0.165 62.479 62.300 0.024 0.000 0.969 26 V CB 0.972 32.820 31.823 0.041 0.000 0.995 26 V HN 1.022 nan 8.190 nan 0.000 0.471 27 D N 1.467 121.874 120.400 0.011 0.000 3.068 27 D HA -0.143 4.497 4.640 -0.000 0.000 0.218 27 D C -0.145 176.165 176.300 0.018 0.000 1.145 27 D CA 0.723 54.736 54.000 0.021 0.000 0.896 27 D CB -0.777 40.050 40.800 0.045 0.000 1.105 27 D HN 0.343 nan 8.370 nan 0.000 0.423 28 V N 0.502 120.380 119.914 -0.061 0.000 2.470 28 V HA 0.501 4.621 4.120 -0.000 0.000 0.276 28 V C 1.174 177.221 176.094 -0.080 0.000 1.040 28 V CA 0.032 62.262 62.300 -0.117 0.000 1.008 28 V CB 1.113 32.762 31.823 -0.290 0.000 0.990 28 V HN 0.364 nan 8.190 nan 0.000 0.477 29 A N 5.893 128.685 122.820 -0.046 0.000 2.454 29 A HA 0.575 4.895 4.320 -0.000 0.000 0.260 29 A C -0.278 177.268 177.584 -0.063 0.000 1.106 29 A CA -0.164 51.846 52.037 -0.044 0.000 0.780 29 A CB 0.299 19.287 19.000 -0.020 0.000 1.044 29 A HN 0.695 nan 8.150 nan 0.000 0.498 30 V N 3.679 123.547 119.914 -0.076 0.000 2.540 30 V HA 0.439 4.559 4.120 -0.000 0.000 0.302 30 V C -0.073 175.955 176.094 -0.110 0.000 1.035 30 V CA -0.623 61.624 62.300 -0.088 0.000 0.873 30 V CB 1.762 33.530 31.823 -0.092 0.000 0.992 30 V HN 0.922 nan 8.190 nan 0.000 0.428 31 K N 3.151 123.474 120.400 -0.129 0.000 2.397 31 K HA 0.768 5.088 4.320 -0.000 0.000 0.253 31 K C -1.417 175.005 176.600 -0.297 0.000 0.932 31 K CA -0.633 55.498 56.287 -0.260 0.000 0.795 31 K CB 2.581 34.926 32.500 -0.258 0.000 1.159 31 K HN 0.456 nan 8.250 nan 0.000 0.424 32 V N 3.933 123.635 119.914 -0.354 0.000 2.513 32 V HA 0.542 4.662 4.120 -0.000 0.000 0.299 32 V C -0.813 175.065 176.094 -0.360 0.000 1.035 32 V CA -0.762 61.445 62.300 -0.155 0.000 0.889 32 V CB 0.816 32.718 31.823 0.132 0.000 0.988 32 V HN 0.549 nan 8.190 nan 0.000 0.440 33 F N 2.308 122.312 119.950 0.090 0.000 2.563 33 F HA 0.641 5.168 4.527 0.000 0.000 0.316 33 F C 0.044 175.957 175.800 0.188 0.000 1.076 33 F CA -0.810 57.281 58.000 0.151 0.000 0.921 33 F CB 2.034 41.051 39.000 0.028 0.000 1.209 33 F HN 0.283 nan 8.300 nan 0.000 0.462 34 K N 2.326 122.929 120.400 0.337 0.000 2.270 34 K HA 0.341 4.661 4.320 -0.000 0.000 0.255 34 K C -0.784 175.825 176.600 0.015 0.000 0.936 34 K CA -0.820 55.407 56.287 -0.099 0.000 0.809 34 K CB 1.570 33.824 32.500 -0.410 0.000 1.131 34 K HN 0.634 nan 8.250 nan 0.000 0.427 35 K N 2.196 122.431 120.400 -0.276 0.000 2.326 35 K HA 0.069 4.388 4.320 -0.000 0.000 0.275 35 K C -0.118 176.255 176.600 -0.378 0.000 1.018 35 K CA -0.057 55.864 56.287 -0.609 0.000 0.962 35 K CB 0.763 32.701 32.500 -0.936 0.000 0.953 35 K HN 0.802 nan 8.250 nan 0.000 0.475 36 T N -0.277 114.084 114.554 -0.320 0.000 2.862 36 T HA 0.130 4.480 4.350 -0.000 0.000 0.276 36 T C 1.227 175.801 174.700 -0.210 0.000 0.974 36 T CA -0.662 61.314 62.100 -0.206 0.000 0.966 36 T CB 1.349 70.136 68.868 -0.134 0.000 1.072 36 T HN 0.489 nan 8.240 nan 0.000 0.538 37 S N 0.563 116.175 115.700 -0.148 0.000 2.382 37 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 37 S C 1.875 176.397 174.600 -0.129 0.000 1.027 37 S CA 1.496 59.619 58.200 -0.128 0.000 0.991 37 S CB -0.600 62.546 63.200 -0.090 0.000 0.823 37 S HN 0.939 nan 8.310 nan 0.000 0.469 38 E N 0.942 121.067 120.200 -0.124 0.000 2.418 38 E HA 0.199 4.549 4.350 -0.000 0.000 0.197 38 E C 1.306 177.814 176.600 -0.153 0.000 1.026 38 E CA 0.587 56.917 56.400 -0.115 0.000 0.862 38 E CB -0.353 29.293 29.700 -0.089 0.000 0.799 38 E HN 0.495 nan 8.360 nan 0.000 0.518 39 G N 1.218 109.885 108.800 -0.222 0.000 2.179 39 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 39 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 39 G C 0.321 174.968 174.900 -0.422 0.000 0.990 39 G CA 0.169 45.084 45.100 -0.308 0.000 0.646 39 G HN 0.570 nan 8.290 nan 0.000 0.517 40 S N -0.739 114.759 115.700 -0.337 0.000 2.646 40 S HA 0.666 5.136 4.470 -0.000 0.000 0.276 40 S C -0.187 174.190 174.600 -0.371 0.000 1.222 40 S CA -0.694 57.324 58.200 -0.303 0.000 1.014 40 S CB 1.196 64.322 63.200 -0.123 0.000 0.991 40 S HN 0.425 nan 8.310 nan 0.000 0.533 41 W N 1.474 122.722 121.300 -0.087 0.000 2.331 41 W HA 0.395 5.054 4.660 -0.000 0.000 0.306 41 W C 0.490 177.033 176.519 0.040 0.000 1.162 41 W CA -0.533 56.770 57.345 -0.070 0.000 1.232 41 W CB 0.647 29.964 29.460 -0.238 0.000 1.235 41 W HN 0.794 nan 8.180 nan 0.000 0.479 42 E N 3.883 124.296 120.200 0.354 0.000 2.195 42 E HA 0.523 4.873 4.350 -0.000 0.000 0.271 42 E C -2.587 174.272 176.600 0.431 0.000 0.923 42 E CA -2.736 53.854 56.400 0.317 0.000 0.790 42 E CB 1.528 31.329 29.700 0.168 0.000 1.155 42 E HN 0.020 nan 8.360 nan 0.000 0.402 43 P HA -0.047 nan 4.420 nan 0.000 0.265 43 P C -1.145 176.240 177.300 0.142 0.000 1.193 43 P CA 0.147 63.318 63.100 0.117 0.000 0.765 43 P CB 0.211 31.940 31.700 0.049 0.000 0.823 44 F N 3.056 122.949 119.950 -0.095 0.000 2.531 44 F HA 0.584 5.111 4.527 -0.001 0.000 0.273 44 F C 0.064 175.842 175.800 -0.037 0.000 0.960 44 F CA 0.529 58.533 58.000 0.008 0.000 1.207 44 F CB 0.412 39.496 39.000 0.139 0.000 1.012 44 F HN 0.392 nan 8.300 nan 0.000 0.738 45 A N -0.226 122.524 122.820 -0.116 0.000 2.601 45 A HA 0.675 4.995 4.320 -0.000 0.000 0.291 45 A C -1.198 176.281 177.584 -0.175 0.000 1.075 45 A CA 0.062 51.976 52.037 -0.205 0.000 0.671 45 A CB 0.712 19.597 19.000 -0.192 0.000 1.277 45 A HN 0.545 nan 8.150 nan 0.000 0.417 46 S N -0.607 114.998 115.700 -0.158 0.000 2.547 46 S HA 0.951 5.421 4.470 -0.000 0.000 0.270 46 S C -0.252 174.283 174.600 -0.108 0.000 1.150 46 S CA 0.050 58.164 58.200 -0.143 0.000 0.850 46 S CB 1.215 64.325 63.200 -0.149 0.000 1.118 46 S HN 2.658 nan 8.310 nan 0.000 0.461 47 G N 0.700 109.444 108.800 -0.093 0.000 2.427 47 G HA2 0.602 4.562 3.960 -0.000 0.000 0.306 47 G HA3 0.602 4.562 3.960 -0.000 0.000 0.306 47 G C -2.232 172.628 174.900 -0.067 0.000 1.280 47 G CA -0.827 44.228 45.100 -0.074 0.000 0.837 47 G HN 0.784 nan 8.290 nan 0.000 0.482 48 K N 0.020 120.387 120.400 -0.055 0.000 2.426 48 K HA 0.641 4.961 4.320 -0.000 0.000 0.251 48 K C 0.057 176.626 176.600 -0.051 0.000 0.941 48 K CA -0.542 55.715 56.287 -0.051 0.000 0.808 48 K CB 1.933 34.413 32.500 -0.035 0.000 1.265 48 K HN 0.825 nan 8.250 nan 0.000 0.432 49 T N 0.222 114.737 114.554 -0.065 0.000 2.919 49 T HA 0.456 4.806 4.350 -0.000 0.000 0.302 49 T C 0.499 175.179 174.700 -0.033 0.000 1.031 49 T CA -0.736 61.326 62.100 -0.063 0.000 1.127 49 T CB 1.287 70.095 68.868 -0.100 0.000 0.952 49 T HN 0.566 nan 8.240 nan 0.000 0.540 50 A N 2.327 125.140 122.820 -0.012 0.000 2.275 50 A HA 0.395 4.715 4.320 -0.000 0.000 0.282 50 A C 1.668 179.252 177.584 -0.001 0.000 1.275 50 A CA -0.578 51.460 52.037 0.001 0.000 0.842 50 A CB -0.115 18.897 19.000 0.021 0.000 1.280 50 A HN 0.893 nan 8.150 nan 0.000 0.508 51 E N 0.127 120.330 120.200 0.004 0.000 2.209 51 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 51 E C 2.226 178.829 176.600 0.006 0.000 0.993 51 E CA 1.676 58.079 56.400 0.005 0.000 0.819 51 E CB -0.401 29.302 29.700 0.004 0.000 0.745 51 E HN 0.712 nan 8.360 nan 0.000 0.477 52 S N -0.965 114.741 115.700 0.011 0.000 2.522 52 S HA 0.077 4.547 4.470 -0.000 0.000 0.227 52 S C 1.680 176.282 174.600 0.002 0.000 0.986 52 S CA 0.861 59.070 58.200 0.015 0.000 0.929 52 S CB 0.056 63.278 63.200 0.037 0.000 0.769 52 S HN 0.308 nan 8.310 nan 0.000 0.529 53 G N 0.540 109.330 108.800 -0.016 0.000 2.184 53 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.264 53 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.264 53 G C -0.240 174.623 174.900 -0.062 0.000 0.975 53 G CA 0.387 45.455 45.100 -0.052 0.000 0.642 53 G HN 0.637 nan 8.290 nan 0.000 0.536 54 E N -0.732 119.451 120.200 -0.027 0.000 2.202 54 E HA 0.678 5.028 4.350 -0.000 0.000 0.272 54 E C -0.790 175.766 176.600 -0.073 0.000 0.951 54 E CA -1.032 55.328 56.400 -0.065 0.000 0.813 54 E CB 2.191 31.907 29.700 0.025 0.000 1.151 54 E HN 0.184 nan 8.360 nan 0.000 0.398 55 L N 2.744 123.842 121.223 -0.209 0.000 2.343 55 L HA 0.383 4.723 4.340 -0.000 0.000 0.278 55 L C -1.562 175.117 176.870 -0.318 0.000 0.996 55 L CA -0.345 54.398 54.840 -0.161 0.000 0.831 55 L CB 0.728 42.706 42.059 -0.134 0.000 1.232 55 L HN 0.538 nan 8.230 nan 0.000 0.413 56 H N 2.877 121.905 119.070 -0.071 0.000 2.670 56 H HA 0.738 5.294 4.556 -0.000 0.000 0.361 56 H C 0.762 176.039 175.328 -0.085 0.000 1.169 56 H CA -0.197 55.803 56.048 -0.079 0.000 1.198 56 H CB 1.943 31.666 29.762 -0.066 0.000 1.700 56 H HN 0.785 nan 8.280 nan 0.000 0.542 57 G N 0.740 109.555 108.800 0.025 0.000 2.147 57 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 57 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 57 G C 0.859 175.716 174.900 -0.072 0.000 1.005 57 G CA 0.491 45.575 45.100 -0.026 0.000 0.713 57 G HN 0.568 nan 8.290 nan 0.000 0.515 58 L N -1.023 120.139 121.223 -0.100 0.000 2.046 58 L HA 0.161 4.501 4.340 -0.000 0.000 0.208 58 L C 1.788 178.569 176.870 -0.148 0.000 1.077 58 L CA 2.174 56.941 54.840 -0.121 0.000 0.747 58 L CB -0.124 41.864 42.059 -0.118 0.000 0.896 58 L HN 0.509 nan 8.230 nan 0.000 0.432 59 T N -2.554 111.918 114.554 -0.137 0.000 2.671 59 T HA 0.443 4.793 4.350 -0.000 0.000 0.300 59 T C -1.015 173.640 174.700 -0.074 0.000 1.238 59 T CA -0.133 61.901 62.100 -0.111 0.000 1.020 59 T CB 1.605 70.471 68.868 -0.004 0.000 1.503 59 T HN 0.169 nan 8.240 nan 0.000 0.497 60 T N -0.799 113.755 114.554 0.001 0.000 2.916 60 T HA 0.476 4.826 4.350 -0.000 0.000 0.292 60 T C 0.444 175.199 174.700 0.093 0.000 1.064 60 T CA -0.699 61.410 62.100 0.014 0.000 1.011 60 T CB 1.537 70.413 68.868 0.013 0.000 1.152 60 T HN 0.492 nan 8.240 nan 0.000 0.510 61 D N 0.577 121.010 120.400 0.055 0.000 2.158 61 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 61 D C 1.624 177.922 176.300 -0.003 0.000 0.995 61 D CA 1.550 55.569 54.000 0.032 0.000 0.846 61 D CB 0.141 40.919 40.800 -0.037 0.000 0.941 61 D HN 0.663 nan 8.370 nan 0.000 0.456 62 E N 0.765 120.985 120.200 0.034 0.000 2.051 62 E HA -0.101 4.248 4.350 -0.000 0.000 0.192 62 E C 1.983 178.675 176.600 0.153 0.000 0.991 62 E CA 0.956 57.395 56.400 0.065 0.000 0.799 62 E CB -0.003 29.728 29.700 0.052 0.000 0.748 62 E HN 0.228 nan 8.360 nan 0.000 0.449 63 K N -0.527 119.988 120.400 0.193 0.000 2.365 63 K HA 0.018 4.338 4.320 -0.000 0.000 0.197 63 K C 0.160 177.078 176.600 0.530 0.000 1.042 63 K CA 0.036 56.494 56.287 0.285 0.000 0.987 63 K CB 0.126 32.734 32.500 0.179 0.000 0.779 63 K HN 0.050 nan 8.250 nan 0.000 0.484 64 F N 3.075 123.211 119.950 0.310 0.000 2.573 64 F HA 0.084 4.611 4.527 -0.001 0.000 0.349 64 F C 0.159 176.157 175.800 0.332 0.000 1.213 64 F CA -1.640 56.547 58.000 0.311 0.000 1.300 64 F CB -0.378 38.731 39.000 0.181 0.000 1.661 64 F HN -0.290 nan 8.300 nan 0.000 0.616 65 V N 1.102 121.126 119.914 0.184 0.000 3.295 65 V HA 0.355 4.475 4.120 -0.000 0.000 0.308 65 V C 0.494 176.539 176.094 -0.082 0.000 1.068 65 V CA -1.070 61.291 62.300 0.102 0.000 1.062 65 V CB 0.913 32.804 31.823 0.114 0.000 1.162 65 V HN 0.539 nan 8.190 nan 0.000 0.456 66 E N 0.550 120.688 120.200 -0.104 0.000 2.529 66 E HA 0.436 4.786 4.350 -0.000 0.000 0.259 66 E C 0.124 176.644 176.600 -0.132 0.000 0.966 66 E CA 0.886 57.212 56.400 -0.123 0.000 0.937 66 E CB -0.036 29.598 29.700 -0.110 0.000 0.923 66 E HN 1.300 nan 8.360 nan 0.000 0.468 67 G N 1.583 110.293 108.800 -0.149 0.000 2.313 67 G HA2 0.216 4.176 3.960 -0.000 0.000 0.296 67 G HA3 0.216 4.176 3.960 -0.000 0.000 0.296 67 G C -1.488 173.219 174.900 -0.322 0.000 1.356 67 G CA -0.625 44.289 45.100 -0.310 0.000 0.833 67 G HN 0.455 nan 8.290 nan 0.000 0.552 68 V N 0.742 120.413 119.914 -0.405 0.000 2.407 68 V HA 0.601 4.721 4.120 -0.000 0.000 0.278 68 V C -0.832 175.050 176.094 -0.354 0.000 1.037 68 V CA -0.372 61.770 62.300 -0.263 0.000 0.900 68 V CB 0.619 32.349 31.823 -0.156 0.000 0.983 68 V HN 0.570 nan 8.190 nan 0.000 0.459 69 Y N 3.439 123.548 120.300 -0.319 0.000 2.468 69 Y HA 0.681 5.231 4.550 0.000 0.000 0.342 69 Y C 0.307 175.964 175.900 -0.406 0.000 1.021 69 Y CA -0.839 57.040 58.100 -0.368 0.000 1.079 69 Y CB 1.841 39.863 38.460 -0.730 0.000 1.226 69 Y HN 0.498 nan 8.280 nan 0.000 0.460 70 R N 1.955 122.341 120.500 -0.189 0.000 2.451 70 R HA 0.695 5.035 4.340 -0.000 0.000 0.307 70 R C -2.273 173.992 176.300 -0.058 0.000 0.965 70 R CA -0.556 55.339 56.100 -0.342 0.000 0.865 70 R CB 1.110 30.773 30.300 -1.063 0.000 1.174 70 R HN 0.581 nan 8.270 nan 0.000 0.455 71 V N 4.251 124.184 119.914 0.032 0.000 2.350 71 V HA 0.282 4.401 4.120 -0.000 0.000 0.276 71 V C -0.204 175.892 176.094 0.003 0.000 1.028 71 V CA -0.516 61.821 62.300 0.061 0.000 0.860 71 V CB 1.341 33.250 31.823 0.144 0.000 0.990 71 V HN 0.774 nan 8.190 nan 0.000 0.453 72 E N 5.223 125.408 120.200 -0.025 0.000 2.155 72 E HA 0.522 4.872 4.350 -0.000 0.000 0.264 72 E C -1.248 175.311 176.600 -0.068 0.000 0.886 72 E CA -0.637 55.716 56.400 -0.079 0.000 0.752 72 E CB 1.212 30.817 29.700 -0.159 0.000 1.133 72 E HN 0.642 nan 8.360 nan 0.000 0.414 73 L N 3.792 124.977 121.223 -0.063 0.000 2.276 73 L HA 0.277 4.617 4.340 -0.000 0.000 0.286 73 L C 0.166 177.028 176.870 -0.012 0.000 1.061 73 L CA -0.755 54.041 54.840 -0.074 0.000 0.807 73 L CB 0.946 42.926 42.059 -0.132 0.000 1.177 73 L HN 0.575 nan 8.230 nan 0.000 0.429 74 D N 1.970 122.368 120.400 -0.004 0.000 2.551 74 D HA -0.001 4.639 4.640 -0.000 0.000 0.223 74 D C 1.440 177.780 176.300 0.066 0.000 1.144 74 D CA -0.101 53.936 54.000 0.062 0.000 1.025 74 D CB 0.636 41.464 40.800 0.048 0.000 1.085 74 D HN 0.664 nan 8.370 nan 0.000 0.506 75 T N -0.230 114.377 114.554 0.087 0.000 2.904 75 T HA -0.140 4.209 4.350 -0.000 0.000 0.267 75 T C 1.804 176.662 174.700 0.264 0.000 1.059 75 T CA 0.720 62.893 62.100 0.122 0.000 1.137 75 T CB 0.034 68.994 68.868 0.152 0.000 0.879 75 T HN 0.249 nan 8.240 nan 0.000 0.467 76 K N 1.119 121.658 120.400 0.232 0.000 2.002 76 K HA -0.083 4.237 4.320 -0.000 0.000 0.209 76 K C 2.584 179.292 176.600 0.180 0.000 1.048 76 K CA 1.597 58.014 56.287 0.218 0.000 0.930 76 K CB -0.341 32.240 32.500 0.134 0.000 0.714 76 K HN 0.338 nan 8.250 nan 0.000 0.438 77 S N 0.001 115.779 115.700 0.130 0.000 2.399 77 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 77 S C 1.553 176.193 174.600 0.067 0.000 1.022 77 S CA 1.157 59.410 58.200 0.087 0.000 0.983 77 S CB -0.436 62.804 63.200 0.067 0.000 0.803 77 S HN 0.412 nan 8.310 nan 0.000 0.480 78 Y N 0.928 121.182 120.300 -0.077 0.000 2.114 78 Y HA -0.190 4.360 4.550 0.000 0.000 0.284 78 Y C 1.854 177.628 175.900 -0.210 0.000 1.143 78 Y CA 1.332 59.301 58.100 -0.219 0.000 1.135 78 Y CB -0.636 37.581 38.460 -0.404 0.000 0.980 78 Y HN 0.270 nan 8.280 nan 0.000 0.499 79 W N 0.802 122.085 121.300 -0.027 0.000 2.388 79 W HA -0.105 4.555 4.660 -0.000 0.000 0.294 79 W C 2.405 178.862 176.519 -0.103 0.000 1.212 79 W CA 1.279 58.562 57.345 -0.104 0.000 1.271 79 W CB -0.178 29.307 29.460 0.041 0.000 1.126 79 W HN -0.089 nan 8.180 nan 0.000 0.535 80 K N -0.454 120.040 120.400 0.157 0.000 2.148 80 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 80 K C 1.813 178.423 176.600 0.017 0.000 1.050 80 K CA 1.694 58.031 56.287 0.083 0.000 0.942 80 K CB -0.547 31.996 32.500 0.072 0.000 0.724 80 K HN 0.036 nan 8.250 nan 0.000 0.446 81 T N 1.766 116.295 114.554 -0.041 0.000 2.833 81 T HA -0.067 4.283 4.350 -0.000 0.000 0.269 81 T C 1.469 176.117 174.700 -0.087 0.000 1.054 81 T CA 0.942 62.998 62.100 -0.073 0.000 1.135 81 T CB -0.029 68.774 68.868 -0.108 0.000 0.869 81 T HN 0.143 nan 8.240 nan 0.000 0.466 82 L N 0.468 121.616 121.223 -0.125 0.000 2.612 82 L HA 0.300 4.640 4.340 -0.000 0.000 0.230 82 L C 1.700 178.582 176.870 0.019 0.000 1.140 82 L CA 0.099 54.895 54.840 -0.074 0.000 0.896 82 L CB -0.493 41.492 42.059 -0.122 0.000 1.065 82 L HN 0.422 nan 8.230 nan 0.000 0.447 83 G N 1.103 109.921 108.800 0.030 0.000 2.147 83 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 83 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 83 G C -0.041 174.901 174.900 0.069 0.000 1.005 83 G CA -0.082 45.044 45.100 0.044 0.000 0.713 83 G HN 0.330 nan 8.290 nan 0.000 0.515 84 I N 0.976 121.613 120.570 0.112 0.000 2.433 84 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 84 I C 0.211 176.389 176.117 0.100 0.000 1.001 84 I CA -0.739 60.628 61.300 0.112 0.000 1.119 84 I CB 2.145 40.241 38.000 0.161 0.000 1.289 84 I HN 0.029 nan 8.210 nan 0.000 0.438 85 S N 7.830 123.558 115.700 0.046 0.000 2.400 85 S HA 0.338 4.808 4.470 -0.000 0.000 0.295 85 S C -2.110 172.451 174.600 -0.064 0.000 1.113 85 S CA -0.930 57.282 58.200 0.020 0.000 1.064 85 S CB 0.126 63.341 63.200 0.025 0.000 0.990 85 S HN 0.415 nan 8.310 nan 0.000 0.502 86 P HA 0.354 nan 4.420 nan 0.000 0.283 86 P C 0.516 177.607 177.300 -0.348 0.000 1.278 86 P CA -0.809 62.132 63.100 -0.264 0.000 0.834 86 P CB 0.773 32.459 31.700 -0.024 0.000 1.150 87 F N 0.455 119.966 119.950 -0.732 0.000 2.118 87 F HA 0.028 4.555 4.527 -0.000 0.000 0.293 87 F C 0.975 176.521 175.800 -0.424 0.000 1.102 87 F CA 1.046 58.611 58.000 -0.725 0.000 1.247 87 F CB -0.693 37.713 39.000 -0.989 0.000 1.017 87 F HN 0.290 nan 8.300 nan 0.000 0.475 88 H N 0.494 119.485 119.070 -0.131 0.000 2.562 88 H HA 0.147 4.703 4.556 0.000 0.000 0.352 88 H C 1.249 176.450 175.328 -0.212 0.000 1.125 88 H CA -0.095 55.853 56.048 -0.167 0.000 1.379 88 H CB 0.750 30.584 29.762 0.119 0.000 1.464 88 H HN 0.079 nan 8.280 nan 0.000 0.563 89 E N 1.702 121.753 120.200 -0.248 0.000 2.107 89 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 89 E C -0.267 176.281 176.600 -0.086 0.000 0.982 89 E CA 1.026 57.269 56.400 -0.262 0.000 0.809 89 E CB 0.204 29.619 29.700 -0.476 0.000 0.756 89 E HN 0.500 nan 8.360 nan 0.000 0.459 90 F N -2.480 117.505 119.950 0.058 0.000 2.978 90 F HA 0.619 5.146 4.527 -0.000 0.000 0.324 90 F C -1.649 174.083 175.800 -0.114 0.000 1.157 90 F CA -1.730 56.261 58.000 -0.015 0.000 0.879 90 F CB 0.781 39.764 39.000 -0.028 0.000 1.364 90 F HN -0.232 nan 8.300 nan 0.000 0.465 91 A N 1.181 124.043 122.820 0.070 0.000 2.310 91 A HA 0.678 4.998 4.320 -0.000 0.000 0.304 91 A C -1.658 175.930 177.584 0.007 0.000 1.231 91 A CA -0.461 51.406 52.037 -0.284 0.000 0.799 91 A CB 0.428 18.826 19.000 -1.003 0.000 1.162 91 A HN 0.626 nan 8.150 nan 0.000 0.486 92 D N 0.988 121.486 120.400 0.163 0.000 2.210 92 D HA 0.531 5.171 4.640 -0.000 0.000 0.249 92 D C -0.587 175.775 176.300 0.103 0.000 1.062 92 D CA 0.173 54.230 54.000 0.096 0.000 0.891 92 D CB 1.854 42.722 40.800 0.113 0.000 1.186 92 D HN 0.183 nan 8.370 nan 0.000 0.432 93 V N 2.696 122.667 119.914 0.095 0.000 2.443 93 V HA 0.371 4.490 4.120 -0.000 0.000 0.293 93 V C -0.336 175.903 176.094 0.243 0.000 1.021 93 V CA -0.751 61.659 62.300 0.184 0.000 0.848 93 V CB 1.815 33.750 31.823 0.187 0.000 0.998 93 V HN 0.259 nan 8.190 nan 0.000 0.424 94 V N 6.576 126.636 119.914 0.243 0.000 2.495 94 V HA 0.761 4.881 4.120 -0.000 0.000 0.298 94 V C -0.597 175.698 176.094 0.336 0.000 1.031 94 V CA -0.544 61.866 62.300 0.185 0.000 0.871 94 V CB 1.433 33.324 31.823 0.115 0.000 0.988 94 V HN 0.837 nan 8.190 nan 0.000 0.432 95 F N 0.860 120.888 119.950 0.130 0.000 2.678 95 F HA 0.679 5.206 4.527 -0.000 0.000 0.308 95 F C -0.456 175.410 175.800 0.109 0.000 1.118 95 F CA -0.883 57.181 58.000 0.105 0.000 0.959 95 F CB 1.127 40.171 39.000 0.072 0.000 1.305 95 F HN 0.253 nan 8.300 nan 0.000 0.443 96 T N 2.313 116.996 114.554 0.215 0.000 2.817 96 T HA 0.697 5.046 4.350 -0.000 0.000 0.293 96 T C -0.076 174.745 174.700 0.201 0.000 0.964 96 T CA 0.058 62.226 62.100 0.114 0.000 1.085 96 T CB 0.998 69.917 68.868 0.085 0.000 0.921 96 T HN 0.928 nan 8.240 nan 0.000 0.502 97 A N 3.434 126.299 122.820 0.076 0.000 2.355 97 A HA 0.666 4.986 4.320 -0.000 0.000 0.324 97 A C 0.534 178.111 177.584 -0.011 0.000 1.117 97 A CA -0.918 51.100 52.037 -0.032 0.000 0.785 97 A CB 0.434 19.179 19.000 -0.426 0.000 1.254 97 A HN 0.827 nan 8.150 nan 0.000 0.453 98 N N 0.584 119.372 118.700 0.146 0.000 2.721 98 N HA -0.225 4.514 4.740 -0.000 0.000 0.249 98 N C 0.177 175.662 175.510 -0.041 0.000 1.072 98 N CA 1.559 54.624 53.050 0.025 0.000 0.710 98 N CB -1.033 37.355 38.487 -0.164 0.000 0.993 98 N HN 0.933 nan 8.380 nan 0.000 0.547 99 D N -1.143 119.271 120.400 0.024 0.000 2.317 99 D HA -0.019 4.621 4.640 -0.000 0.000 0.211 99 D C 0.658 176.953 176.300 -0.007 0.000 0.966 99 D CA 0.924 54.923 54.000 -0.001 0.000 0.876 99 D CB 0.045 40.860 40.800 0.024 0.000 0.927 99 D HN 0.296 nan 8.370 nan 0.000 0.519 100 S N -0.792 114.912 115.700 0.007 0.000 2.399 100 S HA 0.614 5.084 4.470 -0.000 0.000 0.198 100 S C 0.310 174.907 174.600 -0.005 0.000 1.294 100 S CA -0.475 57.725 58.200 -0.000 0.000 1.237 100 S CB 0.316 63.525 63.200 0.015 0.000 1.286 100 S HN 0.699 nan 8.310 nan 0.000 0.404 101 G N 1.534 110.307 108.800 -0.045 0.000 2.663 101 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.686 101 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.686 101 G C -0.971 173.908 174.900 -0.034 0.000 1.246 101 G CA -1.116 43.957 45.100 -0.045 0.000 0.795 101 G HN 0.580 nan 8.290 nan 0.000 0.627 102 H N 1.784 120.907 119.070 0.087 0.000 2.848 102 H HA 0.364 4.920 4.556 -0.000 0.000 0.317 102 H C 1.002 176.408 175.328 0.129 0.000 1.046 102 H CA 0.351 56.485 56.048 0.144 0.000 1.470 102 H CB 0.714 30.571 29.762 0.157 0.000 1.483 102 H HN 0.421 nan 8.280 nan 0.000 0.548 103 R N 1.775 122.469 120.500 0.324 0.000 2.888 103 R HA 0.298 4.638 4.340 -0.000 0.000 0.266 103 R C -0.601 175.853 176.300 0.255 0.000 1.020 103 R CA -1.077 55.075 56.100 0.086 0.000 0.963 103 R CB 1.131 31.284 30.300 -0.244 0.000 1.197 103 R HN 0.609 nan 8.270 nan 0.000 0.481 104 H N 0.640 119.619 119.070 -0.152 0.000 2.467 104 H HA 0.384 4.940 4.556 0.000 0.000 0.326 104 H C -0.739 174.430 175.328 -0.265 0.000 1.094 104 H CA -0.212 55.792 56.048 -0.073 0.000 1.253 104 H CB 0.536 30.276 29.762 -0.038 0.000 1.439 104 H HN 0.297 nan 8.280 nan 0.000 0.479 105 Y N 0.900 121.248 120.300 0.079 0.000 2.364 105 Y HA 0.384 4.935 4.550 0.001 0.000 0.340 105 Y C 0.341 176.182 175.900 -0.098 0.000 0.975 105 Y CA -0.674 57.415 58.100 -0.017 0.000 1.089 105 Y CB 1.755 40.205 38.460 -0.017 0.000 1.192 105 Y HN 0.447 nan 8.280 nan 0.000 0.454 106 T N 5.048 119.617 114.554 0.024 0.000 2.786 106 T HA 0.475 4.825 4.350 -0.000 0.000 0.283 106 T C -0.593 174.071 174.700 -0.060 0.000 0.992 106 T CA -0.546 61.531 62.100 -0.038 0.000 0.954 106 T CB 0.512 69.354 68.868 -0.044 0.000 0.934 106 T HN 0.251 nan 8.240 nan 0.000 0.440 107 I N 3.434 123.955 120.570 -0.081 0.000 2.306 107 I HA 0.509 4.679 4.170 -0.000 0.000 0.288 107 I C 0.552 176.631 176.117 -0.063 0.000 1.036 107 I CA -0.999 60.251 61.300 -0.083 0.000 1.221 107 I CB 0.157 38.113 38.000 -0.074 0.000 1.385 107 I HN 0.658 nan 8.210 nan 0.000 0.472 108 A N 5.561 128.355 122.820 -0.045 0.000 2.312 108 A HA 0.931 5.251 4.320 -0.000 0.000 0.328 108 A C -0.197 177.380 177.584 -0.011 0.000 1.158 108 A CA -0.426 51.591 52.037 -0.034 0.000 0.821 108 A CB 1.255 20.241 19.000 -0.023 0.000 1.170 108 A HN 0.816 nan 8.150 nan 0.000 0.490 109 A N 1.141 123.952 122.820 -0.015 0.000 2.486 109 A HA 0.661 4.981 4.320 -0.000 0.000 0.300 109 A C -1.484 176.114 177.584 0.023 0.000 1.048 109 A CA -0.401 51.646 52.037 0.016 0.000 0.696 109 A CB 1.305 20.291 19.000 -0.024 0.000 1.278 109 A HN 1.582 nan 8.150 nan 0.000 0.405 110 L N 2.772 124.045 121.223 0.082 0.000 2.325 110 L HA 0.700 5.040 4.340 -0.000 0.000 0.281 110 L C -1.336 175.643 176.870 0.182 0.000 1.004 110 L CA -0.291 54.610 54.840 0.101 0.000 0.823 110 L CB 1.071 43.187 42.059 0.095 0.000 1.236 110 L HN 0.618 nan 8.230 nan 0.000 0.415 111 L N 4.411 125.760 121.223 0.209 0.000 2.307 111 L HA 0.691 5.031 4.340 -0.000 0.000 0.284 111 L C -0.114 177.107 176.870 0.585 0.000 1.023 111 L CA -0.370 54.708 54.840 0.396 0.000 0.810 111 L CB 1.699 43.942 42.059 0.307 0.000 1.231 111 L HN 0.632 nan 8.230 nan 0.000 0.423 112 S N 2.089 118.102 115.700 0.522 0.000 2.634 112 S HA 0.458 4.928 4.470 -0.000 0.000 0.296 112 S C -2.027 172.524 174.600 -0.081 0.000 1.104 112 S CA -1.075 57.286 58.200 0.268 0.000 0.920 112 S CB 2.309 65.594 63.200 0.142 0.000 1.111 112 S HN 0.358 nan 8.310 nan 0.000 0.493 113 P HA -0.100 nan 4.420 nan 0.000 0.216 113 P C 0.109 177.235 177.300 -0.290 0.000 1.154 113 P CA 1.556 64.146 63.100 -0.851 0.000 0.865 113 P CB 0.029 31.390 31.700 -0.565 0.000 0.789 114 Y N -2.298 117.941 120.300 -0.101 0.000 2.612 114 Y HA 0.449 4.999 4.550 -0.000 0.000 0.250 114 Y C 0.669 176.614 175.900 0.075 0.000 1.175 114 Y CA -0.081 57.996 58.100 -0.039 0.000 1.205 114 Y CB 0.658 39.016 38.460 -0.171 0.000 1.201 114 Y HN -0.176 nan 8.280 nan 0.000 0.532 115 S N 0.058 115.940 115.700 0.303 0.000 2.537 115 S HA 0.637 5.107 4.470 -0.000 0.000 0.270 115 S C -1.757 173.015 174.600 0.287 0.000 1.142 115 S CA -0.520 57.817 58.200 0.229 0.000 0.870 115 S CB 0.779 64.043 63.200 0.106 0.000 1.112 115 S HN 0.193 nan 8.310 nan 0.000 0.466 116 Y N 0.201 120.556 120.300 0.092 0.000 2.571 116 Y HA 0.837 5.387 4.550 -0.000 0.000 0.341 116 Y C -0.579 175.340 175.900 0.032 0.000 1.076 116 Y CA -0.963 57.173 58.100 0.059 0.000 1.029 116 Y CB 1.165 39.636 38.460 0.019 0.000 1.308 116 Y HN 0.511 nan 8.280 nan 0.000 0.461 117 S N 1.204 117.016 115.700 0.187 0.000 2.513 117 S HA 0.761 5.231 4.470 -0.000 0.000 0.299 117 S C -1.222 173.483 174.600 0.175 0.000 1.087 117 S CA -0.249 58.015 58.200 0.108 0.000 1.012 117 S CB 1.696 64.936 63.200 0.067 0.000 1.044 117 S HN 1.023 nan 8.310 nan 0.000 0.485 118 T N 2.627 117.263 114.554 0.136 0.000 2.916 118 T HA 0.683 5.033 4.350 -0.000 0.000 0.298 118 T C -1.334 173.400 174.700 0.057 0.000 1.031 118 T CA -0.289 61.877 62.100 0.110 0.000 0.993 118 T CB 1.381 70.340 68.868 0.152 0.000 1.045 118 T HN 0.683 nan 8.240 nan 0.000 0.454 119 T N 2.896 117.466 114.554 0.027 0.000 2.893 119 T HA 0.784 5.134 4.350 -0.000 0.000 0.291 119 T C -0.721 173.966 174.700 -0.021 0.000 1.028 119 T CA -0.736 61.368 62.100 0.007 0.000 0.995 119 T CB 1.677 70.549 68.868 0.006 0.000 1.051 119 T HN 0.843 nan 8.240 nan 0.000 0.470 120 A N 2.052 124.852 122.820 -0.032 0.000 2.288 120 A HA 0.729 5.049 4.320 -0.000 0.000 0.320 120 A C -0.442 177.121 177.584 -0.034 0.000 1.217 120 A CA -0.649 51.353 52.037 -0.059 0.000 0.840 120 A CB 0.570 19.515 19.000 -0.092 0.000 1.179 120 A HN 0.695 nan 8.150 nan 0.000 0.504 121 V N 3.307 123.199 119.914 -0.036 0.000 2.370 121 V HA 0.467 4.587 4.120 -0.000 0.000 0.283 121 V C -0.319 175.736 176.094 -0.065 0.000 1.023 121 V CA -0.467 61.811 62.300 -0.037 0.000 0.857 121 V CB 1.171 32.976 31.823 -0.029 0.000 0.985 121 V HN 0.600 nan 8.190 nan 0.000 0.443 122 V N 4.555 124.412 119.914 -0.096 0.000 2.444 122 V HA 0.745 4.865 4.120 -0.000 0.000 0.294 122 V C 0.104 176.097 176.094 -0.168 0.000 1.022 122 V CA -0.184 61.986 62.300 -0.217 0.000 0.850 122 V CB 1.760 33.453 31.823 -0.217 0.000 0.992 122 V HN 1.037 nan 8.190 nan 0.000 0.426 123 S N 0.000 115.591 115.700 -0.182 0.000 2.498 123 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 123 S CA 0.000 58.129 58.200 -0.119 0.000 1.107 123 S CB 0.000 63.156 63.200 -0.074 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517