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 1xq4_1_C DATA FIRST_RESID 7 DATA SEQUENCE PVKPYDLTVS VTPRYVPEQS DPSQQQYVFA YTVRITNTGS HPAQVISRHW DATA SEQUENCE IITDGEERVQ EVRGLGVVGQ QPLLAPGETF EYTSGCPLPT PIGTXRGTYH DATA SEQUENCE CVGENGIPFE VPIAEFLLAX PR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.287 177.300 -0.022 0.000 1.155 7 P CA 0.000 63.090 63.100 -0.018 0.000 0.800 7 P CB 0.000 31.688 31.700 -0.019 0.000 0.726 8 V N 0.943 120.842 119.914 -0.024 0.000 2.583 8 V HA 0.363 4.483 4.120 0.000 0.000 0.287 8 V C -0.102 175.962 176.094 -0.050 0.000 1.051 8 V CA -0.215 62.068 62.300 -0.028 0.000 1.010 8 V CB 0.462 32.272 31.823 -0.021 0.000 0.988 8 V HN 0.386 nan 8.190 nan 0.000 0.478 9 K N 8.154 128.517 120.400 -0.061 0.000 2.154 9 K HA 0.353 4.673 4.320 0.000 0.000 0.264 9 K C -1.680 174.822 176.600 -0.163 0.000 1.008 9 K CA -1.344 54.880 56.287 -0.105 0.000 0.937 9 K CB 0.947 33.390 32.500 -0.094 0.000 1.002 9 K HN 0.525 nan 8.250 nan 0.000 0.469 10 P HA -0.115 nan 4.420 nan 0.000 0.219 10 P C -0.495 176.354 177.300 -0.752 0.000 1.154 10 P CA 1.276 64.035 63.100 -0.568 0.000 0.826 10 P CB 0.319 31.504 31.700 -0.859 0.000 0.795 11 Y N 0.323 120.478 120.300 -0.243 0.000 2.526 11 Y HA 0.584 5.134 4.550 -0.000 0.000 0.328 11 Y C -0.601 175.012 175.900 -0.478 0.000 0.995 11 Y CA -1.368 56.487 58.100 -0.409 0.000 1.304 11 Y CB 0.807 38.806 38.460 -0.768 0.000 1.096 11 Y HN -0.140 nan 8.280 nan 0.000 0.499 12 D N 2.842 123.215 120.400 -0.046 0.000 2.970 12 D HA 0.598 5.238 4.640 0.000 0.000 0.230 12 D C -1.690 174.705 176.300 0.158 0.000 1.276 12 D CA -0.245 53.776 54.000 0.035 0.000 0.910 12 D CB 1.368 42.170 40.800 0.004 0.000 1.590 12 D HN 0.403 nan 8.370 nan 0.000 0.551 13 L N 2.779 124.145 121.223 0.237 0.000 2.385 13 L HA 0.557 4.897 4.340 0.000 0.000 0.273 13 L C -0.264 176.715 176.870 0.181 0.000 0.990 13 L CA -0.784 54.190 54.840 0.223 0.000 0.821 13 L CB 2.290 44.514 42.059 0.275 0.000 1.279 13 L HN 0.348 nan 8.230 nan 0.000 0.412 14 T N 2.349 116.989 114.554 0.143 0.000 2.795 14 T HA 0.532 4.882 4.350 0.000 0.000 0.282 14 T C -0.201 174.579 174.700 0.133 0.000 0.980 14 T CA -0.405 61.766 62.100 0.118 0.000 1.012 14 T CB 2.007 70.924 68.868 0.082 0.000 0.936 14 T HN 0.189 nan 8.240 nan 0.000 0.457 15 V N 3.523 123.513 119.914 0.126 0.000 2.448 15 V HA 0.692 4.812 4.120 0.000 0.000 0.295 15 V C -0.015 176.117 176.094 0.063 0.000 1.025 15 V CA -0.860 61.525 62.300 0.141 0.000 0.859 15 V CB 1.632 33.568 31.823 0.187 0.000 0.988 15 V HN 1.046 nan 8.190 nan 0.000 0.431 16 S N 3.977 119.697 115.700 0.033 0.000 2.521 16 S HA 0.888 5.358 4.470 0.000 0.000 0.295 16 S C -1.061 173.471 174.600 -0.113 0.000 1.098 16 S CA -0.678 57.495 58.200 -0.046 0.000 0.999 16 S CB 1.984 65.165 63.200 -0.030 0.000 1.034 16 S HN 0.440 nan 8.310 nan 0.000 0.483 17 V N 2.113 121.864 119.914 -0.272 0.000 2.656 17 V HA 0.638 4.758 4.120 0.000 0.000 0.307 17 V C -0.381 175.512 176.094 -0.336 0.000 1.051 17 V CA -0.619 61.447 62.300 -0.391 0.000 0.893 17 V CB 2.203 33.475 31.823 -0.918 0.000 0.999 17 V HN 1.026 nan 8.190 nan 0.000 0.426 18 T N 5.669 120.121 114.554 -0.170 0.000 2.977 18 T HA 0.427 4.777 4.350 0.000 0.000 0.346 18 T C -2.566 172.151 174.700 0.029 0.000 1.140 18 T CA -0.978 61.080 62.100 -0.070 0.000 1.040 18 T CB 1.463 70.308 68.868 -0.038 0.000 1.046 18 T HN 0.421 nan 8.240 nan 0.000 0.494 19 P HA 0.426 nan 4.420 nan 0.000 0.274 19 P C -0.286 177.150 177.300 0.226 0.000 1.260 19 P CA -0.698 62.539 63.100 0.228 0.000 0.793 19 P CB 0.604 32.456 31.700 0.254 0.000 1.048 20 R N 0.630 121.328 120.500 0.329 0.000 3.321 20 R HA 0.144 4.484 4.340 0.000 0.000 0.285 20 R C -1.709 174.734 176.300 0.238 0.000 1.149 20 R CA -0.590 55.655 56.100 0.243 0.000 1.191 20 R CB -0.046 30.330 30.300 0.126 0.000 1.276 20 R HN 0.431 nan 8.270 nan 0.000 0.429 21 Y N 4.025 124.337 120.300 0.019 0.000 2.480 21 Y HA 0.317 4.867 4.550 -0.000 0.000 0.338 21 Y C -0.534 175.227 175.900 -0.233 0.000 1.220 21 Y CA 0.483 58.341 58.100 -0.404 0.000 1.430 21 Y CB 1.122 39.344 38.460 -0.396 0.000 1.311 21 Y HN 0.244 nan 8.280 nan 0.000 0.575 22 V N 8.816 128.099 119.914 -1.052 0.000 2.320 22 V HA 0.196 4.316 4.120 0.000 0.000 0.268 22 V C -1.805 173.722 176.094 -0.945 0.000 1.021 22 V CA -1.266 60.618 62.300 -0.693 0.000 0.813 22 V CB 0.856 32.444 31.823 -0.391 0.000 1.054 22 V HN 0.766 nan 8.190 nan 0.000 0.444 23 P HA -0.185 nan 4.420 nan 0.000 0.215 23 P C 1.154 178.334 177.300 -0.201 0.000 1.157 23 P CA 1.417 64.320 63.100 -0.328 0.000 0.863 23 P CB 0.356 32.102 31.700 0.077 0.000 0.787 24 E N 0.444 120.549 120.200 -0.158 0.000 2.520 24 E HA -0.177 4.173 4.350 0.000 0.000 0.201 24 E C 1.176 177.705 176.600 -0.119 0.000 1.122 24 E CA 0.642 56.978 56.400 -0.106 0.000 0.896 24 E CB -0.534 29.120 29.700 -0.078 0.000 0.891 24 E HN 0.423 nan 8.360 nan 0.000 0.533 25 Q N 0.555 120.251 119.800 -0.175 0.000 2.023 25 Q HA 0.116 4.456 4.340 0.000 0.000 0.221 25 Q C -0.938 174.965 176.000 -0.163 0.000 0.806 25 Q CA -0.111 55.603 55.803 -0.148 0.000 1.052 25 Q CB 0.688 29.338 28.738 -0.146 0.000 1.229 25 Q HN 0.262 nan 8.270 nan 0.000 0.440 26 S N -1.190 114.405 115.700 -0.175 0.000 2.588 26 S HA 0.517 4.987 4.470 0.000 0.000 0.269 26 S C -1.480 173.048 174.600 -0.119 0.000 1.157 26 S CA -0.900 57.207 58.200 -0.155 0.000 0.824 26 S CB 1.814 64.892 63.200 -0.202 0.000 1.126 26 S HN 0.143 nan 8.310 nan 0.000 0.464 27 D N 0.656 120.964 120.400 -0.155 0.000 2.402 27 D HA 0.554 5.194 4.640 0.000 0.000 0.252 27 D C -2.167 173.965 176.300 -0.281 0.000 1.294 27 D CA -2.048 51.863 54.000 -0.148 0.000 0.948 27 D CB 1.898 42.633 40.800 -0.107 0.000 1.202 27 D HN 0.158 nan 8.370 nan 0.000 0.561 28 P HA -0.154 nan 4.420 nan 0.000 0.215 28 P C 1.186 178.364 177.300 -0.204 0.000 1.153 28 P CA 0.910 63.767 63.100 -0.406 0.000 0.853 28 P CB 0.297 32.000 31.700 0.004 0.000 0.788 29 S N -0.402 115.238 115.700 -0.099 0.000 2.368 29 S HA -0.250 4.220 4.470 0.000 0.000 0.226 29 S C 1.919 176.484 174.600 -0.058 0.000 1.044 29 S CA 1.553 59.724 58.200 -0.049 0.000 1.062 29 S CB -1.085 62.094 63.200 -0.035 0.000 0.931 29 S HN 0.191 nan 8.310 nan 0.000 0.440 30 Q N 0.652 120.398 119.800 -0.091 0.000 2.415 30 Q HA 0.154 4.494 4.340 0.000 0.000 0.206 30 Q C 0.006 175.952 176.000 -0.089 0.000 0.946 30 Q CA 0.167 55.928 55.803 -0.071 0.000 0.951 30 Q CB -0.508 28.191 28.738 -0.065 0.000 1.026 30 Q HN 0.505 nan 8.270 nan 0.000 0.510 31 Q N -0.733 118.968 119.800 -0.165 0.000 2.502 31 Q HA -0.241 4.099 4.340 0.000 0.000 0.273 31 Q C -0.927 174.941 176.000 -0.221 0.000 1.127 31 Q CA 0.629 56.338 55.803 -0.157 0.000 0.952 31 Q CB -1.778 26.995 28.738 0.057 0.000 1.333 31 Q HN 0.486 nan 8.270 nan 0.000 0.494 32 Q N 0.628 120.209 119.800 -0.365 0.000 2.509 32 Q HA 0.346 4.686 4.340 0.000 0.000 0.236 32 Q C -1.159 174.673 176.000 -0.279 0.000 1.073 32 Q CA -0.174 55.509 55.803 -0.200 0.000 0.867 32 Q CB 0.535 29.200 28.738 -0.121 0.000 1.181 32 Q HN 0.160 nan 8.270 nan 0.000 0.526 33 Y N 0.614 120.996 120.300 0.137 0.000 2.326 33 Y HA 0.368 4.918 4.550 0.000 0.000 0.337 33 Y C 0.118 176.115 175.900 0.162 0.000 1.023 33 Y CA -0.879 57.347 58.100 0.209 0.000 1.143 33 Y CB 1.165 39.850 38.460 0.376 0.000 1.183 33 Y HN 0.208 nan 8.280 nan 0.000 0.485 34 V N 5.503 125.446 119.914 0.049 0.000 2.409 34 V HA 0.389 4.509 4.120 0.000 0.000 0.291 34 V C -0.830 175.142 176.094 -0.204 0.000 1.020 34 V CA -0.967 61.325 62.300 -0.014 0.000 0.848 34 V CB 0.702 32.460 31.823 -0.108 0.000 0.990 34 V HN 0.476 nan 8.190 nan 0.000 0.430 35 F N 3.007 123.000 119.950 0.071 0.000 2.495 35 F HA 0.798 5.325 4.527 0.000 0.000 0.327 35 F C 0.556 176.427 175.800 0.117 0.000 1.103 35 F CA -0.505 57.555 58.000 0.100 0.000 0.949 35 F CB 1.848 40.937 39.000 0.147 0.000 1.142 35 F HN 0.539 nan 8.300 nan 0.000 0.457 36 A N 3.057 126.020 122.820 0.237 0.000 2.282 36 A HA 0.836 5.156 4.320 0.000 0.000 0.319 36 A C -1.683 176.064 177.584 0.270 0.000 1.121 36 A CA -0.474 51.654 52.037 0.151 0.000 0.836 36 A CB 0.695 19.711 19.000 0.026 0.000 1.146 36 A HN 0.837 nan 8.150 nan 0.000 0.494 37 Y N -1.793 118.524 120.300 0.028 0.000 2.480 37 Y HA 0.650 5.200 4.550 -0.000 0.000 0.329 37 Y C -0.620 175.216 175.900 -0.106 0.000 1.127 37 Y CA -0.793 57.296 58.100 -0.018 0.000 1.037 37 Y CB 0.643 39.102 38.460 -0.001 0.000 1.320 37 Y HN 0.473 nan 8.280 nan 0.000 0.446 38 T N 3.724 118.246 114.554 -0.053 0.000 2.895 38 T HA 0.690 5.040 4.350 0.000 0.000 0.283 38 T C -0.846 173.740 174.700 -0.190 0.000 1.014 38 T CA -0.676 61.306 62.100 -0.197 0.000 1.037 38 T CB 1.672 70.458 68.868 -0.136 0.000 1.006 38 T HN 0.577 nan 8.240 nan 0.000 0.468 39 V N 3.263 122.958 119.914 -0.364 0.000 2.604 39 V HA 0.556 4.676 4.120 0.000 0.000 0.305 39 V C -0.166 175.855 176.094 -0.122 0.000 1.043 39 V CA -0.956 61.203 62.300 -0.236 0.000 0.888 39 V CB 1.968 33.576 31.823 -0.358 0.000 0.995 39 V HN 0.711 nan 8.190 nan 0.000 0.429 40 R N 4.217 124.709 120.500 -0.013 0.000 2.388 40 R HA 0.630 4.970 4.340 0.000 0.000 0.314 40 R C -1.272 175.093 176.300 0.108 0.000 0.959 40 R CA -0.435 55.679 56.100 0.023 0.000 0.851 40 R CB 1.674 31.970 30.300 -0.006 0.000 1.168 40 R HN 0.620 nan 8.270 nan 0.000 0.472 41 I N 2.422 123.093 120.570 0.168 0.000 2.339 41 I HA 0.295 4.465 4.170 0.000 0.000 0.290 41 I C -0.096 176.117 176.117 0.160 0.000 0.994 41 I CA -0.334 61.085 61.300 0.199 0.000 1.191 41 I CB 2.059 40.201 38.000 0.238 0.000 1.343 41 I HN 0.383 nan 8.210 nan 0.000 0.458 42 T N 4.680 119.315 114.554 0.134 0.000 2.841 42 T HA 0.206 4.556 4.350 0.000 0.000 0.283 42 T C -0.195 174.574 174.700 0.115 0.000 1.000 42 T CA -0.675 61.491 62.100 0.111 0.000 0.977 42 T CB 1.333 70.249 68.868 0.080 0.000 0.979 42 T HN 0.549 nan 8.240 nan 0.000 0.446 43 N N 1.913 120.679 118.700 0.110 0.000 2.402 43 N HA 0.081 4.821 4.740 0.000 0.000 0.259 43 N C 1.169 176.731 175.510 0.086 0.000 1.167 43 N CA -0.259 52.859 53.050 0.114 0.000 0.949 43 N CB 0.428 38.983 38.487 0.114 0.000 1.212 43 N HN 0.650 nan 8.380 nan 0.000 0.493 44 T N -0.068 114.536 114.554 0.084 0.000 3.086 44 T HA 0.218 4.568 4.350 0.000 0.000 0.250 44 T C 1.003 175.725 174.700 0.037 0.000 1.074 44 T CA -0.608 61.525 62.100 0.055 0.000 0.988 44 T CB 0.400 69.299 68.868 0.052 0.000 0.988 44 T HN 0.344 nan 8.240 nan 0.000 0.530 45 G N 1.146 109.974 108.800 0.047 0.000 2.557 45 G HA2 0.430 4.390 3.960 0.000 0.000 0.292 45 G HA3 0.430 4.390 3.960 0.000 0.000 0.292 45 G C 0.845 175.752 174.900 0.012 0.000 1.237 45 G CA -0.107 44.998 45.100 0.009 0.000 0.978 45 G HN 0.310 nan 8.290 nan 0.000 0.498 46 S N -1.711 113.989 115.700 0.000 0.000 2.524 46 S HA 0.206 4.676 4.470 0.000 0.000 0.216 46 S C 0.432 175.041 174.600 0.015 0.000 0.987 46 S CA 0.125 58.343 58.200 0.030 0.000 0.909 46 S CB -0.088 63.150 63.200 0.065 0.000 0.781 46 S HN 0.532 nan 8.310 nan 0.000 0.521 47 H N 1.005 119.993 119.070 -0.137 0.000 2.797 47 H HA 0.629 5.185 4.556 -0.000 0.000 0.372 47 H C -2.987 172.413 175.328 0.121 0.000 1.168 47 H CA -1.831 54.190 56.048 -0.044 0.000 1.163 47 H CB 0.905 30.569 29.762 -0.164 0.000 1.778 47 H HN 0.007 nan 8.280 nan 0.000 0.551 48 P HA 0.313 nan 4.420 nan 0.000 0.269 48 P C -1.190 176.300 177.300 0.317 0.000 1.209 48 P CA 0.151 63.382 63.100 0.219 0.000 0.776 48 P CB 0.737 32.526 31.700 0.147 0.000 0.876 49 A N 2.052 125.019 122.820 0.245 0.000 2.556 49 A HA 0.671 4.991 4.320 0.000 0.000 0.294 49 A C -1.454 176.201 177.584 0.118 0.000 1.091 49 A CA -0.446 51.747 52.037 0.260 0.000 0.704 49 A CB 1.672 20.936 19.000 0.440 0.000 1.300 49 A HN 0.488 nan 8.150 nan 0.000 0.406 50 Q N 0.724 120.545 119.800 0.035 0.000 2.372 50 Q HA 0.628 4.968 4.340 0.000 0.000 0.273 50 Q C -1.880 174.035 176.000 -0.142 0.000 1.078 50 Q CA -0.640 55.127 55.803 -0.059 0.000 0.806 50 Q CB 2.286 30.983 28.738 -0.068 0.000 1.332 50 Q HN 0.611 nan 8.270 nan 0.000 0.435 51 V N 5.750 125.556 119.914 -0.179 0.000 2.406 51 V HA 0.159 4.279 4.120 0.000 0.000 0.272 51 V C 0.615 176.579 176.094 -0.217 0.000 1.043 51 V CA -0.228 61.924 62.300 -0.247 0.000 0.915 51 V CB 0.951 32.562 31.823 -0.353 0.000 0.988 51 V HN 0.813 nan 8.190 nan 0.000 0.466 52 I N 2.913 123.381 120.570 -0.170 0.000 2.900 52 I HA 0.173 4.343 4.170 0.000 0.000 0.251 52 I C 1.056 177.130 176.117 -0.072 0.000 1.102 52 I CA 0.899 62.130 61.300 -0.115 0.000 1.457 52 I CB -0.108 37.840 38.000 -0.086 0.000 1.285 52 I HN 0.735 nan 8.210 nan 0.000 0.459 53 S N 1.970 117.669 115.700 -0.002 0.000 2.627 53 S HA 0.758 5.228 4.470 0.000 0.000 0.283 53 S C -0.439 174.239 174.600 0.129 0.000 1.127 53 S CA -0.889 57.350 58.200 0.066 0.000 0.863 53 S CB 3.166 66.430 63.200 0.107 0.000 1.121 53 S HN 0.369 nan 8.310 nan 0.000 0.479 54 R N 0.426 121.012 120.500 0.143 0.000 2.854 54 R HA 0.616 4.956 4.340 0.000 0.000 0.271 54 R C -1.286 175.050 176.300 0.060 0.000 0.996 54 R CA -0.848 55.315 56.100 0.104 0.000 0.961 54 R CB 1.359 31.765 30.300 0.177 0.000 1.182 54 R HN 0.930 nan 8.270 nan 0.000 0.479 55 H N 1.088 119.983 119.070 -0.292 0.000 2.934 55 H HA 0.307 4.863 4.556 0.000 0.000 0.340 55 H C -1.789 173.369 175.328 -0.283 0.000 1.008 55 H CA -0.804 55.143 56.048 -0.169 0.000 1.317 55 H CB 1.499 31.196 29.762 -0.107 0.000 1.670 55 H HN 0.651 nan 8.280 nan 0.000 0.516 56 W N 5.846 127.132 121.300 -0.024 0.000 2.736 56 W HA 0.518 5.178 4.660 0.000 0.000 0.335 56 W C -0.707 175.672 176.519 -0.234 0.000 1.059 56 W CA -0.835 56.408 57.345 -0.170 0.000 1.226 56 W CB 1.867 31.310 29.460 -0.028 0.000 1.416 56 W HN 0.368 nan 8.180 nan 0.000 0.505 57 I N 5.752 126.344 120.570 0.038 0.000 2.464 57 I HA 0.268 4.438 4.170 0.000 0.000 0.277 57 I C -0.232 175.850 176.117 -0.057 0.000 1.040 57 I CA -0.799 60.476 61.300 -0.042 0.000 1.153 57 I CB 0.464 38.394 38.000 -0.117 0.000 1.274 57 I HN 0.288 nan 8.210 nan 0.000 0.469 58 I N 3.101 123.630 120.570 -0.067 0.000 2.331 58 I HA 0.537 4.707 4.170 0.000 0.000 0.292 58 I C -0.355 175.688 176.117 -0.123 0.000 0.998 58 I CA 0.047 61.252 61.300 -0.158 0.000 1.267 58 I CB 1.509 39.397 38.000 -0.186 0.000 1.386 58 I HN 0.282 nan 8.210 nan 0.000 0.476 59 T N 4.451 118.910 114.554 -0.159 0.000 2.867 59 T HA 0.260 4.610 4.350 0.000 0.000 0.282 59 T C -0.332 174.293 174.700 -0.124 0.000 1.000 59 T CA -0.257 61.771 62.100 -0.120 0.000 1.042 59 T CB 1.427 70.225 68.868 -0.116 0.000 0.973 59 T HN 0.623 nan 8.240 nan 0.000 0.465 60 D N 0.908 121.259 120.400 -0.082 0.000 2.354 60 D HA 0.372 5.012 4.640 0.000 0.000 0.247 60 D C 1.546 177.800 176.300 -0.077 0.000 1.138 60 D CA -0.102 53.857 54.000 -0.068 0.000 0.958 60 D CB 1.070 41.852 40.800 -0.029 0.000 1.144 60 D HN 0.574 nan 8.370 nan 0.000 0.458 61 G N 0.916 109.670 108.800 -0.076 0.000 2.470 61 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 61 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 61 G C 0.812 175.681 174.900 -0.052 0.000 1.121 61 G CA 0.495 45.548 45.100 -0.079 0.000 0.766 61 G HN 0.418 nan 8.290 nan 0.000 0.553 62 E N 0.100 120.279 120.200 -0.035 0.000 2.437 62 E HA 0.154 4.504 4.350 0.000 0.000 0.195 62 E C 0.600 177.185 176.600 -0.024 0.000 1.029 62 E CA -0.187 56.199 56.400 -0.023 0.000 0.948 62 E CB 0.326 30.021 29.700 -0.008 0.000 1.082 62 E HN 0.429 nan 8.360 nan 0.000 0.456 63 E N 0.769 120.947 120.200 -0.037 0.000 2.791 63 E HA -0.240 4.110 4.350 0.000 0.000 0.271 63 E C -0.806 175.778 176.600 -0.027 0.000 1.044 63 E CA 0.482 56.860 56.400 -0.036 0.000 0.814 63 E CB -1.328 28.355 29.700 -0.029 0.000 1.400 63 E HN 0.182 nan 8.360 nan 0.000 0.423 64 R N -0.101 120.385 120.500 -0.023 0.000 2.234 64 R HA 0.423 4.763 4.340 0.000 0.000 0.324 64 R C -0.143 176.147 176.300 -0.017 0.000 1.054 64 R CA -0.425 55.668 56.100 -0.012 0.000 0.912 64 R CB 1.368 31.667 30.300 -0.002 0.000 1.030 64 R HN -0.056 nan 8.270 nan 0.000 0.455 65 V N 2.743 122.651 119.914 -0.010 0.000 2.904 65 V HA 0.242 4.362 4.120 0.000 0.000 0.305 65 V C -0.065 176.033 176.094 0.007 0.000 1.067 65 V CA -0.523 61.772 62.300 -0.009 0.000 1.044 65 V CB 1.556 33.379 31.823 -0.001 0.000 1.050 65 V HN 0.642 nan 8.190 nan 0.000 0.475 66 Q N 1.669 121.476 119.800 0.012 0.000 2.281 66 Q HA 0.437 4.777 4.340 0.000 0.000 0.263 66 Q C -1.246 174.789 176.000 0.059 0.000 0.989 66 Q CA -0.273 55.550 55.803 0.033 0.000 0.852 66 Q CB 2.079 30.832 28.738 0.024 0.000 1.337 66 Q HN 0.830 nan 8.270 nan 0.000 0.418 67 E N 1.341 121.598 120.200 0.096 0.000 2.263 67 E HA 0.779 5.129 4.350 0.000 0.000 0.264 67 E C -1.120 175.594 176.600 0.191 0.000 0.923 67 E CA -1.137 55.359 56.400 0.160 0.000 0.802 67 E CB 2.433 32.258 29.700 0.209 0.000 1.228 67 E HN 0.314 nan 8.360 nan 0.000 0.417 68 V N 2.094 122.178 119.914 0.283 0.000 2.760 68 V HA 0.473 4.593 4.120 0.000 0.000 0.309 68 V C -0.606 175.688 176.094 0.334 0.000 1.077 68 V CA -0.770 61.702 62.300 0.286 0.000 0.910 68 V CB 2.023 34.041 31.823 0.324 0.000 1.008 68 V HN 0.554 nan 8.190 nan 0.000 0.424 69 R N 2.167 122.797 120.500 0.218 0.000 2.533 69 R HA 0.775 5.115 4.340 0.000 0.000 0.288 69 R C -0.334 176.040 176.300 0.123 0.000 1.039 69 R CA -0.404 55.789 56.100 0.156 0.000 0.909 69 R CB 2.397 32.724 30.300 0.046 0.000 1.195 69 R HN 0.998 nan 8.270 nan 0.000 0.438 70 G N 1.968 110.842 108.800 0.122 0.000 2.559 70 G HA2 0.422 4.382 3.960 0.000 0.000 0.291 70 G HA3 0.422 4.382 3.960 0.000 0.000 0.291 70 G C -1.588 173.354 174.900 0.071 0.000 1.424 70 G CA -0.775 44.379 45.100 0.090 0.000 0.786 70 G HN 0.284 nan 8.290 nan 0.000 0.485 71 L N 0.936 122.181 121.223 0.037 0.000 2.307 71 L HA 0.649 4.989 4.340 0.000 0.000 0.282 71 L C 1.115 177.975 176.870 -0.016 0.000 1.051 71 L CA 0.333 55.178 54.840 0.007 0.000 0.804 71 L CB 1.046 43.097 42.059 -0.012 0.000 1.197 71 L HN 1.436 nan 8.230 nan 0.000 0.431 72 G N 2.035 110.804 108.800 -0.052 0.000 2.855 72 G HA2 -0.100 3.860 3.960 0.000 0.000 0.352 72 G HA3 -0.100 3.860 3.960 0.000 0.000 0.352 72 G C -0.727 174.099 174.900 -0.123 0.000 1.415 72 G CA -0.400 44.631 45.100 -0.115 0.000 0.871 72 G HN 0.915 nan 8.290 nan 0.000 0.543 73 V N -3.078 116.695 119.914 -0.234 0.000 2.376 73 V HA 0.717 4.837 4.120 0.000 0.000 0.287 73 V C 1.323 177.191 176.094 -0.377 0.000 1.015 73 V CA 0.170 62.246 62.300 -0.373 0.000 0.834 73 V CB 0.978 32.464 31.823 -0.562 0.000 1.001 73 V HN 2.628 nan 8.190 nan 0.000 0.428 74 V N 4.727 124.483 119.914 -0.264 0.000 5.325 74 V HA -0.212 3.908 4.120 0.000 0.000 0.291 74 V C 1.659 177.720 176.094 -0.055 0.000 0.541 74 V CA 1.957 64.189 62.300 -0.113 0.000 0.687 74 V CB -0.953 30.820 31.823 -0.084 0.000 0.491 74 V HN 2.845 nan 8.190 nan 0.000 1.145 75 G N -0.196 108.564 108.800 -0.068 0.000 2.153 75 G HA2 -0.237 3.723 3.960 0.000 0.000 0.252 75 G HA3 -0.237 3.723 3.960 0.000 0.000 0.252 75 G C -0.159 174.686 174.900 -0.092 0.000 0.994 75 G CA 0.662 45.728 45.100 -0.057 0.000 0.698 75 G HN 1.175 nan 8.290 nan 0.000 0.521 76 Q N -0.794 118.907 119.800 -0.165 0.000 2.423 76 Q HA 0.579 4.919 4.340 0.000 0.000 0.278 76 Q C -0.238 175.557 176.000 -0.341 0.000 1.097 76 Q CA -0.546 55.098 55.803 -0.265 0.000 0.809 76 Q CB 1.570 30.072 28.738 -0.393 0.000 1.391 76 Q HN 0.531 nan 8.270 nan 0.000 0.428 77 Q N 1.543 121.150 119.800 -0.321 0.000 3.075 77 Q HA 0.284 4.624 4.340 0.000 0.000 0.318 77 Q C -2.331 173.488 176.000 -0.303 0.000 0.907 77 Q CA -1.562 54.067 55.803 -0.289 0.000 0.882 77 Q CB 1.473 30.100 28.738 -0.185 0.000 1.386 77 Q HN 0.306 nan 8.270 nan 0.000 0.408 78 P HA -0.098 nan 4.420 nan 0.000 0.265 78 P C -0.596 176.600 177.300 -0.174 0.000 1.187 78 P CA 0.244 63.131 63.100 -0.356 0.000 0.766 78 P CB 1.199 32.573 31.700 -0.544 0.000 0.820 79 L N 4.828 125.993 121.223 -0.096 0.000 2.313 79 L HA 0.335 4.675 4.340 0.000 0.000 0.273 79 L C -0.402 176.475 176.870 0.012 0.000 1.028 79 L CA -0.948 53.874 54.840 -0.030 0.000 0.871 79 L CB 0.221 42.268 42.059 -0.020 0.000 1.242 79 L HN 0.288 nan 8.230 nan 0.000 0.434 80 L N 4.818 126.067 121.223 0.042 0.000 2.278 80 L HA 0.411 4.751 4.340 0.000 0.000 0.287 80 L C 0.860 177.780 176.870 0.084 0.000 1.072 80 L CA -0.230 54.654 54.840 0.074 0.000 0.819 80 L CB 1.218 43.336 42.059 0.099 0.000 1.176 80 L HN 0.625 nan 8.230 nan 0.000 0.435 81 A N 6.921 129.781 122.820 0.067 0.000 2.425 81 A HA 0.411 4.731 4.320 0.000 0.000 0.242 81 A C -2.135 175.485 177.584 0.060 0.000 1.077 81 A CA -1.121 50.950 52.037 0.057 0.000 0.781 81 A CB -0.403 18.619 19.000 0.037 0.000 1.020 81 A HN 0.502 nan 8.150 nan 0.000 0.494 82 P HA 0.127 nan 4.420 nan 0.000 0.264 82 P C 0.882 178.203 177.300 0.035 0.000 1.193 82 P CA 1.651 64.775 63.100 0.041 0.000 0.763 82 P CB 0.662 32.368 31.700 0.010 0.000 0.810 83 G N 2.221 111.048 108.800 0.044 0.000 2.241 83 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 83 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 83 G C 0.052 174.981 174.900 0.048 0.000 0.998 83 G CA -0.196 44.927 45.100 0.038 0.000 0.621 83 G HN 0.577 nan 8.290 nan 0.000 0.519 84 E N 0.671 120.906 120.200 0.059 0.000 2.349 84 E HA 0.554 4.904 4.350 0.000 0.000 0.262 84 E C 0.223 176.878 176.600 0.091 0.000 1.088 84 E CA 0.401 56.843 56.400 0.070 0.000 0.899 84 E CB 1.397 31.141 29.700 0.073 0.000 1.044 84 E HN 0.359 nan 8.360 nan 0.000 0.420 85 T N 0.116 114.731 114.554 0.102 0.000 2.916 85 T HA 0.509 4.859 4.350 0.000 0.000 0.305 85 T C -1.595 173.210 174.700 0.176 0.000 1.119 85 T CA -0.776 61.399 62.100 0.125 0.000 1.008 85 T CB 0.741 69.656 68.868 0.079 0.000 1.129 85 T HN 0.399 nan 8.240 nan 0.000 0.480 86 F N 3.178 123.163 119.950 0.058 0.000 2.507 86 F HA 0.672 5.199 4.527 0.000 0.000 0.325 86 F C -0.414 175.452 175.800 0.108 0.000 1.116 86 F CA -0.658 57.384 58.000 0.070 0.000 0.930 86 F CB 1.511 40.545 39.000 0.057 0.000 1.146 86 F HN 0.864 nan 8.300 nan 0.000 0.447 87 E N 5.606 125.342 120.200 -0.773 0.000 2.266 87 E HA 0.517 4.867 4.350 0.000 0.000 0.268 87 E C -1.982 174.301 176.600 -0.530 0.000 0.879 87 E CA -0.762 55.353 56.400 -0.475 0.000 0.762 87 E CB 2.577 32.129 29.700 -0.248 0.000 1.199 87 E HN 0.690 nan 8.360 nan 0.000 0.422 88 Y N -0.916 119.194 120.300 -0.317 0.000 2.644 88 Y HA 0.747 5.297 4.550 0.000 0.000 0.338 88 Y C -1.227 174.601 175.900 -0.120 0.000 1.119 88 Y CA -1.054 56.934 58.100 -0.186 0.000 1.060 88 Y CB 1.987 40.444 38.460 -0.005 0.000 1.294 88 Y HN 0.401 nan 8.280 nan 0.000 0.472 89 T N 1.707 116.253 114.554 -0.014 0.000 2.881 89 T HA 0.664 5.014 4.350 0.000 0.000 0.290 89 T C -0.954 173.645 174.700 -0.168 0.000 1.000 89 T CA -0.698 61.276 62.100 -0.211 0.000 0.978 89 T CB 1.528 70.309 68.868 -0.145 0.000 0.997 89 T HN 0.743 nan 8.240 nan 0.000 0.443 90 S N 0.569 115.936 115.700 -0.555 0.000 2.740 90 S HA 0.922 5.392 4.470 0.000 0.000 0.300 90 S C 0.067 174.395 174.600 -0.452 0.000 1.147 90 S CA -0.878 57.060 58.200 -0.437 0.000 0.871 90 S CB 1.912 64.915 63.200 -0.329 0.000 1.173 90 S HN 0.946 nan 8.310 nan 0.000 0.510 91 G N -0.646 108.112 108.800 -0.070 0.000 2.511 91 G HA2 0.592 4.552 3.960 0.000 0.000 0.318 91 G HA3 0.592 4.552 3.960 0.000 0.000 0.318 91 G C -1.516 173.559 174.900 0.292 0.000 1.210 91 G CA -0.516 44.658 45.100 0.124 0.000 0.969 91 G HN 0.779 nan 8.290 nan 0.000 0.484 92 C N 2.578 122.044 119.300 0.278 0.000 2.620 92 C HA 0.651 5.111 4.460 0.000 0.000 0.356 92 C C -2.532 172.578 174.990 0.201 0.000 1.082 92 C CA -1.524 57.605 59.018 0.184 0.000 1.293 92 C CB 1.281 29.056 27.740 0.058 0.000 1.836 92 C HN 0.585 nan 8.230 nan 0.000 0.453 93 P HA 0.508 nan 4.420 nan 0.000 0.278 93 P C -1.304 176.099 177.300 0.173 0.000 1.238 93 P CA -0.067 63.130 63.100 0.162 0.000 0.794 93 P CB 1.225 32.987 31.700 0.103 0.000 0.955 94 L N 3.684 125.061 121.223 0.257 0.000 2.482 94 L HA 0.300 4.640 4.340 0.000 0.000 0.263 94 L C -1.987 175.090 176.870 0.345 0.000 0.957 94 L CA -1.923 53.069 54.840 0.253 0.000 0.836 94 L CB 3.049 45.265 42.059 0.263 0.000 1.324 94 L HN 0.098 nan 8.230 nan 0.000 0.406 95 P HA -0.024 nan 4.420 nan 0.000 0.222 95 P C 0.202 177.719 177.300 0.362 0.000 1.153 95 P CA 0.690 63.936 63.100 0.244 0.000 0.798 95 P CB 0.200 31.974 31.700 0.124 0.000 0.796 96 T N -5.037 109.636 114.554 0.199 0.000 2.940 96 T HA 0.409 4.759 4.350 0.000 0.000 0.288 96 T C -2.304 172.071 174.700 -0.541 0.000 1.033 96 T CA -2.422 59.640 62.100 -0.064 0.000 1.033 96 T CB 1.880 70.699 68.868 -0.082 0.000 1.079 96 T HN -0.164 nan 8.240 nan 0.000 0.496 97 P HA 0.222 nan 4.420 nan 0.000 0.245 97 P C 0.067 177.200 177.300 -0.278 0.000 1.212 97 P CA 0.085 62.604 63.100 -0.968 0.000 0.774 97 P CB -0.465 30.707 31.700 -0.878 0.000 0.999 98 I N -4.732 115.682 120.570 -0.260 0.000 2.752 98 I HA 0.886 5.056 4.170 0.000 0.000 0.295 98 I C -0.809 175.159 176.117 -0.247 0.000 1.219 98 I CA -0.955 60.204 61.300 -0.235 0.000 1.030 98 I CB 2.271 40.168 38.000 -0.171 0.000 1.259 98 I HN -0.131 nan 8.210 nan 0.000 0.423 99 G N 2.017 110.630 108.800 -0.312 0.000 2.451 99 G HA2 0.644 4.604 3.960 0.000 0.000 0.292 99 G HA3 0.644 4.604 3.960 0.000 0.000 0.292 99 G C -1.148 173.537 174.900 -0.358 0.000 1.427 99 G CA -0.084 44.843 45.100 -0.288 0.000 0.792 99 G HN 0.981 nan 8.290 nan 0.000 0.498 103 G N 0.437 109.164 108.800 -0.122 0.000 2.664 103 G HA2 0.699 4.659 3.960 0.000 0.000 0.303 103 G HA3 0.699 4.659 3.960 0.000 0.000 0.303 103 G C -1.514 173.073 174.900 -0.522 0.000 1.243 103 G CA -0.421 44.401 45.100 -0.463 0.000 0.826 103 G HN 0.652 nan 8.290 nan 0.000 0.498 104 T N -0.556 113.606 114.554 -0.653 0.000 2.923 104 T HA 0.593 4.943 4.350 0.000 0.000 0.311 104 T C -1.994 172.337 174.700 -0.616 0.000 1.183 104 T CA -0.325 61.456 62.100 -0.532 0.000 1.020 104 T CB 1.856 70.507 68.868 -0.361 0.000 1.165 104 T HN 0.370 nan 8.240 nan 0.000 0.482 105 Y N 1.411 121.457 120.300 -0.422 0.000 2.364 105 Y HA 0.423 4.973 4.550 -0.000 0.000 0.340 105 Y C 0.361 176.004 175.900 -0.428 0.000 0.975 105 Y CA -1.116 56.761 58.100 -0.371 0.000 1.089 105 Y CB 1.097 39.432 38.460 -0.209 0.000 1.192 105 Y HN 0.594 nan 8.280 nan 0.000 0.454 106 H N 2.735 121.808 119.070 0.005 0.000 2.604 106 H HA 0.462 5.018 4.556 0.000 0.000 0.306 106 H C -0.505 174.684 175.328 -0.232 0.000 1.075 106 H CA -0.222 55.756 56.048 -0.117 0.000 1.357 106 H CB 0.783 30.493 29.762 -0.087 0.000 1.426 106 H HN 0.632 nan 8.280 nan 0.000 0.470 107 C N 2.456 121.541 119.300 -0.358 0.000 2.973 107 C HA 0.734 5.194 4.460 0.000 0.000 0.329 107 C C 0.047 174.653 174.990 -0.639 0.000 1.327 107 C CA -0.861 57.806 59.018 -0.586 0.000 1.632 107 C CB 1.777 28.963 27.740 -0.922 0.000 2.098 107 C HN 0.670 nan 8.230 nan 0.000 0.469 108 V N -0.517 119.139 119.914 -0.429 0.000 2.808 108 V HA 0.886 5.006 4.120 0.000 0.000 0.308 108 V C 0.126 176.191 176.094 -0.048 0.000 1.099 108 V CA -0.240 61.945 62.300 -0.192 0.000 0.920 108 V CB 0.898 32.646 31.823 -0.126 0.000 1.014 108 V HN 1.218 nan 8.190 nan 0.000 0.425 109 G N 1.786 110.510 108.800 -0.127 0.000 2.599 109 G HA2 0.421 4.381 3.960 0.000 0.000 0.264 109 G HA3 0.421 4.381 3.960 0.000 0.000 0.264 109 G C 0.650 175.427 174.900 -0.204 0.000 1.200 109 G CA 0.250 45.033 45.100 -0.528 0.000 0.896 109 G HN 1.177 nan 8.290 nan 0.000 0.536 110 E N -0.238 119.985 120.200 0.038 0.000 2.209 110 E HA -0.233 4.117 4.350 0.000 0.000 0.196 110 E C 1.498 178.135 176.600 0.062 0.000 0.993 110 E CA 1.418 57.883 56.400 0.108 0.000 0.819 110 E CB -0.200 29.630 29.700 0.218 0.000 0.745 110 E HN 0.502 nan 8.360 nan 0.000 0.477 111 N N 0.619 119.340 118.700 0.034 0.000 2.521 111 N HA -0.010 4.730 4.740 0.000 0.000 0.188 111 N C 1.369 176.863 175.510 -0.027 0.000 1.146 111 N CA 0.998 54.069 53.050 0.034 0.000 0.893 111 N CB 0.292 38.831 38.487 0.086 0.000 0.975 111 N HN 0.413 nan 8.380 nan 0.000 0.451 112 G N 0.817 109.578 108.800 -0.063 0.000 2.267 112 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 112 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 112 G C 0.249 175.110 174.900 -0.064 0.000 0.998 112 G CA 0.364 45.431 45.100 -0.055 0.000 0.620 112 G HN 0.720 nan 8.290 nan 0.000 0.529 113 I N 0.679 121.201 120.570 -0.080 0.000 2.533 113 I HA 0.513 4.683 4.170 0.000 0.000 0.284 113 I C -1.763 174.349 176.117 -0.009 0.000 1.109 113 I CA -1.985 59.291 61.300 -0.041 0.000 1.412 113 I CB 0.870 38.855 38.000 -0.025 0.000 1.396 113 I HN 0.000 nan 8.210 nan 0.000 0.543 114 P HA 0.349 nan 4.420 nan 0.000 0.282 114 P C -1.181 176.193 177.300 0.123 0.000 1.249 114 P CA -0.008 63.087 63.100 -0.007 0.000 0.806 114 P CB 1.125 32.796 31.700 -0.048 0.000 0.984 115 F N -1.394 118.550 119.950 -0.010 0.000 2.662 115 F HA 0.663 5.190 4.527 0.000 0.000 0.312 115 F C -0.958 174.881 175.800 0.065 0.000 1.113 115 F CA -1.331 56.684 58.000 0.026 0.000 0.951 115 F CB 1.485 40.497 39.000 0.020 0.000 1.344 115 F HN 0.154 nan 8.300 nan 0.000 0.462 116 E N 1.054 121.400 120.200 0.242 0.000 2.183 116 E HA 0.544 4.894 4.350 0.000 0.000 0.271 116 E C -1.618 175.095 176.600 0.189 0.000 0.919 116 E CA -1.295 55.168 56.400 0.104 0.000 0.781 116 E CB 2.962 32.720 29.700 0.097 0.000 1.140 116 E HN 0.602 nan 8.360 nan 0.000 0.402 117 V N 4.987 124.953 119.914 0.088 0.000 2.350 117 V HA 0.402 4.522 4.120 0.000 0.000 0.285 117 V C -2.478 173.620 176.094 0.006 0.000 1.014 117 V CA -2.296 60.087 62.300 0.138 0.000 0.831 117 V CB 1.417 33.374 31.823 0.223 0.000 1.000 117 V HN 0.533 nan 8.190 nan 0.000 0.433 118 P HA 0.390 nan 4.420 nan 0.000 0.276 118 P C -0.719 176.519 177.300 -0.103 0.000 1.244 118 P CA -0.325 62.721 63.100 -0.090 0.000 0.801 118 P CB 1.551 33.227 31.700 -0.041 0.000 1.006 119 I N 1.119 121.583 120.570 -0.177 0.000 2.359 119 I HA 0.327 4.497 4.170 0.000 0.000 0.284 119 I C 0.793 176.926 176.117 0.025 0.000 1.018 119 I CA -0.979 60.259 61.300 -0.103 0.000 1.173 119 I CB 1.221 39.065 38.000 -0.261 0.000 1.326 119 I HN 0.326 nan 8.210 nan 0.000 0.462 120 A N 5.299 128.159 122.820 0.067 0.000 2.531 120 A HA 0.025 4.345 4.320 0.000 0.000 0.236 120 A C 0.513 178.201 177.584 0.173 0.000 1.062 120 A CA -0.056 52.033 52.037 0.087 0.000 0.760 120 A CB 0.108 19.151 19.000 0.072 0.000 0.995 120 A HN 0.805 nan 8.150 nan 0.000 0.501 121 E N 1.219 121.469 120.200 0.085 0.000 2.498 121 E HA 0.272 4.622 4.350 0.000 0.000 0.252 121 E C -0.637 176.015 176.600 0.087 0.000 1.025 121 E CA 0.144 56.557 56.400 0.023 0.000 0.938 121 E CB -0.030 29.641 29.700 -0.048 0.000 0.947 121 E HN 0.478 nan 8.360 nan 0.000 0.478 122 F N 3.374 123.291 119.950 -0.055 0.000 2.618 122 F HA 0.603 5.130 4.527 -0.000 0.000 0.332 122 F C -1.088 174.643 175.800 -0.115 0.000 1.061 122 F CA -1.479 56.480 58.000 -0.069 0.000 0.974 122 F CB 0.562 39.527 39.000 -0.058 0.000 1.310 122 F HN 0.281 nan 8.300 nan 0.000 0.491 123 L N 0.511 121.726 121.223 -0.013 0.000 2.313 123 L HA 0.857 5.197 4.340 0.000 0.000 0.268 123 L C -1.635 175.152 176.870 -0.140 0.000 1.010 123 L CA -1.084 53.645 54.840 -0.185 0.000 0.814 123 L CB 2.075 44.059 42.059 -0.125 0.000 1.304 123 L HN 0.747 nan 8.230 nan 0.000 0.441 124 L N 2.127 123.145 121.223 -0.342 0.000 2.346 124 L HA 0.983 5.323 4.340 0.000 0.000 0.276 124 L C -0.086 176.528 176.870 -0.428 0.000 1.006 124 L CA -0.266 54.261 54.840 -0.522 0.000 0.817 124 L CB 1.682 43.053 42.059 -1.147 0.000 1.272 124 L HN 1.019 nan 8.230 nan 0.000 0.421 128 R N 0.000 120.466 120.500 -0.056 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 128 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535