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 1hmo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFPIPDPYCW DISFRTFYTI IDDEHKTLFN GILLLSQADN ADHLNELRRC DATA SEQUENCE TGKHFLNEQQ LMQSSQYAGY AEHKKAHDDF IHKLDTWDGD VTYAKNWLVN DATA SEQUENCE HIKTIDFKYR GKI 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.628 174.900 -0.453 0.000 0.946 1 G CA 0.000 44.893 45.100 -0.345 0.000 0.502 2 F N 2.233 122.150 119.950 -0.054 0.000 2.377 2 F HA 0.609 5.137 4.527 0.001 0.000 0.328 2 F C -1.250 174.548 175.800 -0.002 0.000 1.094 2 F CA -2.257 55.709 58.000 -0.057 0.000 1.093 2 F CB 1.063 39.999 39.000 -0.107 0.000 1.214 2 F HN 0.193 nan 8.300 nan 0.000 0.518 3 P HA 0.078 nan 4.420 nan 0.000 0.268 3 P C -0.626 176.798 177.300 0.206 0.000 1.205 3 P CA -0.040 63.143 63.100 0.137 0.000 0.771 3 P CB 0.580 32.336 31.700 0.093 0.000 0.858 4 I N 4.198 124.886 120.570 0.197 0.000 2.304 4 I HA 0.220 4.390 4.170 0.000 0.000 0.291 4 I C -1.867 174.405 176.117 0.258 0.000 1.018 4 I CA -2.889 58.577 61.300 0.276 0.000 1.260 4 I CB -0.040 38.107 38.000 0.244 0.000 1.390 4 I HN 0.203 nan 8.210 nan 0.000 0.475 5 P HA 0.146 nan 4.420 nan 0.000 0.267 5 P C -0.479 176.947 177.300 0.211 0.000 1.200 5 P CA 0.029 63.222 63.100 0.155 0.000 0.772 5 P CB 1.052 32.764 31.700 0.019 0.000 0.855 6 D N 2.149 122.631 120.400 0.137 0.000 2.616 6 D HA 0.187 4.827 4.640 0.000 0.000 0.238 6 D C -2.093 174.258 176.300 0.084 0.000 1.354 6 D CA -1.299 52.780 54.000 0.133 0.000 0.970 6 D CB 1.602 42.473 40.800 0.118 0.000 1.369 6 D HN 0.273 nan 8.370 nan 0.000 0.585 7 P HA 0.048 nan 4.420 nan 0.000 0.270 7 P C -0.497 176.897 177.300 0.156 0.000 1.223 7 P CA -0.257 62.915 63.100 0.119 0.000 0.785 7 P CB 0.609 32.361 31.700 0.087 0.000 0.923 8 Y N 1.214 121.570 120.300 0.092 0.000 2.517 8 Y HA 0.224 4.774 4.550 0.000 0.000 0.341 8 Y C -0.266 175.748 175.900 0.189 0.000 1.247 8 Y CA 0.058 58.251 58.100 0.155 0.000 1.774 8 Y CB -0.450 38.100 38.460 0.150 0.000 1.641 8 Y HN 0.302 nan 8.280 nan 0.000 0.457 9 C N 3.698 122.923 119.300 -0.125 0.000 2.898 9 C HA 0.212 4.673 4.460 0.000 0.000 0.304 9 C C -0.622 173.945 174.990 -0.705 0.000 1.237 9 C CA -1.525 57.358 59.018 -0.225 0.000 1.529 9 C CB 0.604 28.297 27.740 -0.078 0.000 2.021 9 C HN 0.925 nan 8.230 nan 0.000 0.474 10 W N 3.020 123.651 121.300 -1.115 0.000 2.193 10 W HA 0.423 5.085 4.660 0.004 0.000 0.338 10 W C -0.084 176.094 176.519 -0.568 0.000 1.310 10 W CA 0.927 57.461 57.345 -1.353 0.000 1.243 10 W CB 0.502 29.451 29.460 -0.851 0.000 1.165 10 W HN 0.841 nan 8.180 nan 0.000 0.566 11 D N 3.090 123.003 120.400 -0.812 0.000 2.531 11 D HA 0.177 4.817 4.640 0.000 0.000 0.244 11 D C 0.724 176.321 176.300 -1.173 0.000 1.090 11 D CA -0.544 53.119 54.000 -0.562 0.000 0.989 11 D CB 0.534 41.179 40.800 -0.259 0.000 1.433 11 D HN 0.468 nan 8.370 nan 0.000 0.492 12 I N -1.516 118.636 120.570 -0.697 0.000 3.083 12 I HA -0.070 4.100 4.170 0.000 0.000 0.273 12 I C 1.456 177.292 176.117 -0.468 0.000 1.297 12 I CA 1.056 61.993 61.300 -0.605 0.000 1.452 12 I CB -0.449 37.449 38.000 -0.169 0.000 1.078 12 I HN 0.346 nan 8.210 nan 0.000 0.484 13 S N 1.027 116.461 115.700 -0.443 0.000 2.474 13 S HA -0.037 4.433 4.470 0.000 0.000 0.235 13 S C 1.477 175.771 174.600 -0.511 0.000 0.997 13 S CA 0.633 58.585 58.200 -0.414 0.000 0.949 13 S CB -0.940 61.995 63.200 -0.441 0.000 0.766 13 S HN 0.580 nan 8.310 nan 0.000 0.517 14 F N 1.646 121.297 119.950 -0.499 0.000 2.797 14 F HA 0.385 4.911 4.527 -0.000 0.000 0.302 14 F C 1.396 177.217 175.800 0.035 0.000 1.130 14 F CA -0.537 57.290 58.000 -0.287 0.000 1.387 14 F CB -0.045 38.565 39.000 -0.649 0.000 1.107 14 F HN -0.073 nan 8.300 nan 0.000 0.577 15 R N 0.467 120.928 120.500 -0.064 0.000 2.537 15 R HA -0.016 4.324 4.340 0.000 0.000 0.281 15 R C 1.515 177.586 176.300 -0.380 0.000 0.988 15 R CA 0.958 56.964 56.100 -0.156 0.000 1.077 15 R CB 0.449 30.384 30.300 -0.608 0.000 0.932 15 R HN 0.214 nan 8.270 nan 0.000 0.409 16 T N -0.403 114.055 114.554 -0.160 0.000 2.990 16 T HA 0.097 4.447 4.350 0.000 0.000 0.250 16 T C 0.556 175.197 174.700 -0.098 0.000 1.041 16 T CA -0.077 62.001 62.100 -0.036 0.000 1.010 16 T CB 0.224 69.383 68.868 0.484 0.000 1.003 16 T HN 0.650 nan 8.240 nan 0.000 0.499 17 F N -1.039 118.960 119.950 0.082 0.000 2.411 17 F HA -0.118 4.409 4.527 -0.001 0.000 0.393 17 F C -0.530 175.137 175.800 -0.221 0.000 0.576 17 F CA -0.414 57.525 58.000 -0.103 0.000 1.609 17 F CB -2.498 36.369 39.000 -0.222 0.000 2.186 17 F HN 0.318 nan 8.300 nan 0.000 0.274 18 Y N 0.853 121.251 120.300 0.162 0.000 2.491 18 Y HA 0.405 4.954 4.550 -0.003 0.000 0.334 18 Y C 1.619 177.557 175.900 0.064 0.000 0.969 18 Y CA -0.257 57.912 58.100 0.116 0.000 1.241 18 Y CB 0.992 39.524 38.460 0.121 0.000 1.105 18 Y HN 0.196 nan 8.280 nan 0.000 0.503 19 T N -0.027 114.615 114.554 0.147 0.000 2.720 19 T HA -0.232 4.118 4.350 0.000 0.000 0.268 19 T C 1.887 176.607 174.700 0.033 0.000 1.037 19 T CA 1.413 63.553 62.100 0.065 0.000 1.144 19 T CB -0.038 68.853 68.868 0.039 0.000 0.864 19 T HN 0.654 nan 8.240 nan 0.000 0.444 20 I N 0.937 121.543 120.570 0.060 0.000 2.226 20 I HA -0.087 4.083 4.170 0.000 0.000 0.245 20 I C 2.284 178.404 176.117 0.004 0.000 1.100 20 I CA 1.414 62.729 61.300 0.024 0.000 1.374 20 I CB -0.516 37.507 38.000 0.038 0.000 1.057 20 I HN 0.271 nan 8.210 nan 0.000 0.413 21 I N 1.025 121.621 120.570 0.043 0.000 2.179 21 I HA -0.297 3.874 4.170 0.000 0.000 0.242 21 I C 2.221 178.193 176.117 -0.242 0.000 1.088 21 I CA 1.552 62.828 61.300 -0.040 0.000 1.357 21 I CB -1.286 36.773 38.000 0.099 0.000 1.051 21 I HN 0.239 nan 8.210 nan 0.000 0.409 22 D N 1.169 121.531 120.400 -0.062 0.000 2.104 22 D HA -0.190 4.450 4.640 0.000 0.000 0.194 22 D C 1.760 177.857 176.300 -0.339 0.000 0.994 22 D CA 1.342 55.300 54.000 -0.070 0.000 0.830 22 D CB -0.386 40.431 40.800 0.028 0.000 0.959 22 D HN 0.286 nan 8.370 nan 0.000 0.452 23 D N 0.718 120.953 120.400 -0.275 0.000 2.149 23 D HA -0.125 4.515 4.640 0.000 0.000 0.198 23 D C 1.964 178.131 176.300 -0.222 0.000 0.990 23 D CA 0.763 54.596 54.000 -0.278 0.000 0.839 23 D CB -0.223 40.473 40.800 -0.173 0.000 0.948 23 D HN 0.414 nan 8.370 nan 0.000 0.460 24 E N -0.364 119.728 120.200 -0.180 0.000 2.072 24 E HA -0.153 4.197 4.350 0.000 0.000 0.191 24 E C 1.999 178.497 176.600 -0.169 0.000 0.985 24 E CA 0.660 56.969 56.400 -0.152 0.000 0.801 24 E CB -0.193 29.465 29.700 -0.069 0.000 0.750 24 E HN 0.565 nan 8.360 nan 0.000 0.452 25 H N 0.721 119.653 119.070 -0.230 0.000 2.352 25 H HA -0.094 4.463 4.556 0.003 0.000 0.299 25 H C 2.055 177.421 175.328 0.063 0.000 1.097 25 H CA 1.068 57.072 56.048 -0.073 0.000 1.311 25 H CB 0.114 29.997 29.762 0.202 0.000 1.377 25 H HN -0.004 nan 8.280 nan 0.000 0.504 26 K N -0.039 120.315 120.400 -0.077 0.000 2.113 26 K HA -0.154 4.166 4.320 0.000 0.000 0.208 26 K C 2.426 179.040 176.600 0.023 0.000 1.047 26 K CA 1.814 58.024 56.287 -0.128 0.000 0.928 26 K CB -0.131 32.121 32.500 -0.412 0.000 0.716 26 K HN 0.455 nan 8.250 nan 0.000 0.446 27 T N -0.663 113.882 114.554 -0.015 0.000 2.951 27 T HA -0.019 4.331 4.350 0.000 0.000 0.268 27 T C 1.844 176.561 174.700 0.027 0.000 1.073 27 T CA 0.643 62.739 62.100 -0.006 0.000 1.134 27 T CB -0.190 68.657 68.868 -0.035 0.000 0.884 27 T HN 0.074 nan 8.240 nan 0.000 0.479 28 L N -1.222 120.031 121.223 0.050 0.000 2.131 28 L HA 0.176 4.516 4.340 0.000 0.000 0.206 28 L C 2.525 179.411 176.870 0.028 0.000 1.087 28 L CA 0.969 55.813 54.840 0.005 0.000 0.767 28 L CB -0.704 41.336 42.059 -0.032 0.000 0.917 28 L HN 0.149 nan 8.230 nan 0.000 0.441 29 F N 1.090 121.044 119.950 0.008 0.000 2.095 29 F HA -0.277 4.249 4.527 -0.001 0.000 0.298 29 F C 2.508 178.363 175.800 0.092 0.000 1.104 29 F CA 2.158 60.161 58.000 0.005 0.000 1.232 29 F CB -0.636 38.254 39.000 -0.185 0.000 0.987 29 F HN 0.188 nan 8.300 nan 0.000 0.475 30 N N 0.120 118.947 118.700 0.211 0.000 2.069 30 N HA -0.145 4.595 4.740 0.000 0.000 0.191 30 N C 2.102 177.637 175.510 0.042 0.000 1.031 30 N CA 1.686 54.797 53.050 0.102 0.000 0.852 30 N CB -0.712 37.799 38.487 0.040 0.000 1.018 30 N HN 0.216 nan 8.380 nan 0.000 0.423 31 G N 0.451 109.260 108.800 0.016 0.000 2.440 31 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 31 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 31 G C 1.559 176.430 174.900 -0.049 0.000 1.154 31 G CA 0.986 46.058 45.100 -0.047 0.000 0.767 31 G HN 0.387 nan 8.290 nan 0.000 0.552 32 I N 0.017 120.606 120.570 0.032 0.000 2.286 32 I HA -0.065 4.105 4.170 0.000 0.000 0.245 32 I C 2.577 178.711 176.117 0.029 0.000 1.104 32 I CA 0.454 61.764 61.300 0.017 0.000 1.397 32 I CB -0.196 37.823 38.000 0.031 0.000 1.072 32 I HN 0.185 nan 8.210 nan 0.000 0.417 33 L N 0.970 122.280 121.223 0.145 0.000 2.012 33 L HA -0.221 4.119 4.340 0.000 0.000 0.210 33 L C 2.401 179.259 176.870 -0.019 0.000 1.073 33 L CA 1.887 56.796 54.840 0.116 0.000 0.748 33 L CB -0.393 41.776 42.059 0.184 0.000 0.891 33 L HN 0.117 nan 8.230 nan 0.000 0.431 34 L N -0.996 120.144 121.223 -0.139 0.000 2.043 34 L HA -0.281 4.059 4.340 0.000 0.000 0.212 34 L C 2.576 179.278 176.870 -0.279 0.000 1.075 34 L CA 1.520 56.100 54.840 -0.432 0.000 0.752 34 L CB -0.724 40.862 42.059 -0.787 0.000 0.891 34 L HN 0.347 nan 8.230 nan 0.000 0.432 35 L N -0.280 120.883 121.223 -0.100 0.000 2.131 35 L HA -0.187 4.154 4.340 0.000 0.000 0.210 35 L C 2.871 179.817 176.870 0.127 0.000 1.092 35 L CA 1.458 56.346 54.840 0.080 0.000 0.759 35 L CB -0.498 41.576 42.059 0.024 0.000 0.903 35 L HN 0.427 nan 8.230 nan 0.000 0.435 36 S N -1.023 114.717 115.700 0.068 0.000 2.428 36 S HA -0.197 4.273 4.470 0.000 0.000 0.230 36 S C 1.816 176.465 174.600 0.081 0.000 1.014 36 S CA 0.727 58.970 58.200 0.072 0.000 0.957 36 S CB -0.168 63.052 63.200 0.033 0.000 0.784 36 S HN 0.488 nan 8.310 nan 0.000 0.499 37 Q N 0.992 120.839 119.800 0.078 0.000 2.137 37 Q HA 0.398 4.738 4.340 0.000 0.000 0.198 37 Q C 0.491 176.578 176.000 0.145 0.000 0.960 37 Q CA 0.994 56.855 55.803 0.097 0.000 0.847 37 Q CB 0.059 28.846 28.738 0.080 0.000 0.915 37 Q HN 0.717 nan 8.270 nan 0.000 0.448 38 A N 1.016 123.969 122.820 0.222 0.000 2.513 38 A HA 0.170 4.490 4.320 0.000 0.000 0.285 38 A C -1.762 175.969 177.584 0.244 0.000 1.047 38 A CA -0.761 51.399 52.037 0.204 0.000 0.864 38 A CB 0.904 19.995 19.000 0.151 0.000 1.373 38 A HN 0.010 nan 8.150 nan 0.000 0.403 39 D N 3.028 123.530 120.400 0.170 0.000 2.551 39 D HA 0.165 4.805 4.640 0.000 0.000 0.223 39 D C 0.368 176.738 176.300 0.117 0.000 1.144 39 D CA 0.479 54.600 54.000 0.202 0.000 1.025 39 D CB -0.199 40.748 40.800 0.244 0.000 1.085 39 D HN 0.685 nan 8.370 nan 0.000 0.506 40 N N 0.077 118.797 118.700 0.033 0.000 2.966 40 N HA 0.480 5.220 4.740 0.000 0.000 0.314 40 N C 0.714 176.192 175.510 -0.053 0.000 1.397 40 N CA -0.880 52.141 53.050 -0.048 0.000 0.776 40 N CB 1.012 39.406 38.487 -0.156 0.000 1.576 40 N HN -0.003 nan 8.380 nan 0.000 0.592 41 A N 0.225 123.007 122.820 -0.064 0.000 1.898 41 A HA -0.160 4.160 4.320 0.000 0.000 0.216 41 A C 1.598 179.140 177.584 -0.070 0.000 1.181 41 A CA 1.582 53.584 52.037 -0.058 0.000 0.620 41 A CB -0.751 18.221 19.000 -0.046 0.000 0.819 41 A HN 0.773 nan 8.150 nan 0.000 0.442 42 D N -0.743 119.601 120.400 -0.093 0.000 2.104 42 D HA -0.161 4.479 4.640 0.000 0.000 0.194 42 D C 1.713 178.032 176.300 0.031 0.000 0.994 42 D CA 1.646 55.612 54.000 -0.056 0.000 0.830 42 D CB -0.536 40.214 40.800 -0.084 0.000 0.959 42 D HN 0.745 nan 8.370 nan 0.000 0.452 43 H N -0.236 118.795 119.070 -0.065 0.000 2.353 43 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 43 H C 2.182 177.417 175.328 -0.154 0.000 1.090 43 H CA 0.369 56.365 56.048 -0.086 0.000 1.327 43 H CB 0.089 29.813 29.762 -0.062 0.000 1.383 43 H HN 0.019 nan 8.280 nan 0.000 0.508 44 L N 1.279 122.459 121.223 -0.071 0.000 2.046 44 L HA -0.155 4.185 4.340 0.000 0.000 0.208 44 L C 1.587 178.342 176.870 -0.191 0.000 1.077 44 L CA 1.589 56.278 54.840 -0.252 0.000 0.747 44 L CB -0.557 41.296 42.059 -0.344 0.000 0.896 44 L HN 0.213 nan 8.230 nan 0.000 0.432 45 N N -0.856 117.774 118.700 -0.116 0.000 2.069 45 N HA -0.262 4.478 4.740 0.000 0.000 0.191 45 N C 1.728 177.184 175.510 -0.089 0.000 1.031 45 N CA 1.243 54.237 53.050 -0.094 0.000 0.852 45 N CB -0.091 38.360 38.487 -0.061 0.000 1.018 45 N HN 0.337 nan 8.380 nan 0.000 0.423 46 E N 1.172 121.334 120.200 -0.063 0.000 2.038 46 E HA -0.166 4.184 4.350 0.000 0.000 0.195 46 E C 1.839 178.386 176.600 -0.089 0.000 1.000 46 E CA 0.817 57.183 56.400 -0.056 0.000 0.803 46 E CB -0.358 29.327 29.700 -0.025 0.000 0.750 46 E HN 0.220 nan 8.360 nan 0.000 0.448 47 L N 0.502 121.651 121.223 -0.123 0.000 2.017 47 L HA -0.113 4.227 4.340 0.000 0.000 0.208 47 L C 2.357 179.119 176.870 -0.179 0.000 1.073 47 L CA 1.930 56.679 54.840 -0.152 0.000 0.745 47 L CB -0.619 41.315 42.059 -0.207 0.000 0.894 47 L HN 0.026 nan 8.230 nan 0.000 0.432 48 R N -0.030 120.347 120.500 -0.204 0.000 2.081 48 R HA -0.180 4.160 4.340 0.000 0.000 0.235 48 R C 2.545 178.751 176.300 -0.158 0.000 1.131 48 R CA 2.019 57.995 56.100 -0.207 0.000 0.960 48 R CB -0.614 29.568 30.300 -0.198 0.000 0.856 48 R HN 0.483 nan 8.270 nan 0.000 0.436 49 R N -0.547 119.881 120.500 -0.119 0.000 2.070 49 R HA -0.130 4.210 4.340 0.000 0.000 0.232 49 R C 2.123 178.368 176.300 -0.091 0.000 1.138 49 R CA 2.054 58.101 56.100 -0.088 0.000 0.936 49 R CB -0.807 29.455 30.300 -0.063 0.000 0.839 49 R HN 0.368 nan 8.270 nan 0.000 0.429 50 C N 0.295 119.540 119.300 -0.091 0.000 2.413 50 C HA -0.080 4.380 4.460 0.000 0.000 0.277 50 C C 2.709 177.631 174.990 -0.114 0.000 1.265 50 C CA 1.385 60.358 59.018 -0.076 0.000 1.752 50 C CB -0.979 26.723 27.740 -0.064 0.000 1.998 50 C HN 0.631 nan 8.230 nan 0.000 0.489 51 T N 0.459 114.884 114.554 -0.214 0.000 2.674 51 T HA -0.054 4.296 4.350 0.000 0.000 0.265 51 T C 2.051 176.448 174.700 -0.506 0.000 1.039 51 T CA 1.821 63.639 62.100 -0.470 0.000 1.150 51 T CB -0.729 67.849 68.868 -0.484 0.000 0.864 51 T HN 0.669 nan 8.240 nan 0.000 0.427 52 G N 1.474 110.116 108.800 -0.263 0.000 2.446 52 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 52 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 52 G C 1.500 176.368 174.900 -0.054 0.000 1.168 52 G CA 1.184 46.212 45.100 -0.120 0.000 0.771 52 G HN 0.480 nan 8.290 nan 0.000 0.551 53 K N -0.199 120.170 120.400 -0.052 0.000 2.002 53 K HA -0.206 4.114 4.320 0.000 0.000 0.209 53 K C 2.282 178.899 176.600 0.029 0.000 1.048 53 K CA 1.697 57.982 56.287 -0.003 0.000 0.930 53 K CB -0.369 32.130 32.500 -0.002 0.000 0.714 53 K HN 0.431 nan 8.250 nan 0.000 0.438 54 H N -0.113 118.928 119.070 -0.049 0.000 2.321 54 H HA -0.141 4.415 4.556 -0.001 0.000 0.300 54 H C 1.725 177.150 175.328 0.162 0.000 1.087 54 H CA 2.254 58.322 56.048 0.034 0.000 1.319 54 H CB -0.308 29.479 29.762 0.042 0.000 1.379 54 H HN 0.169 nan 8.280 nan 0.000 0.501 55 F N -0.081 119.683 119.950 -0.310 0.000 2.126 55 F HA -0.139 4.387 4.527 -0.001 0.000 0.299 55 F C 2.526 178.214 175.800 -0.187 0.000 1.096 55 F CA 1.002 58.723 58.000 -0.465 0.000 1.255 55 F CB -1.290 37.465 39.000 -0.409 0.000 0.997 55 F HN 0.277 nan 8.300 nan 0.000 0.479 56 L N 0.455 121.737 121.223 0.098 0.000 2.056 56 L HA -0.156 4.184 4.340 0.000 0.000 0.207 56 L C 1.907 178.796 176.870 0.032 0.000 1.078 56 L CA 1.766 56.655 54.840 0.082 0.000 0.749 56 L CB -0.990 41.110 42.059 0.068 0.000 0.901 56 L HN 0.087 nan 8.230 nan 0.000 0.433 57 N N -0.933 117.761 118.700 -0.010 0.000 2.120 57 N HA -0.245 4.495 4.740 0.000 0.000 0.188 57 N C 1.723 177.188 175.510 -0.076 0.000 1.024 57 N CA 1.303 54.335 53.050 -0.029 0.000 0.852 57 N CB -0.136 38.346 38.487 -0.007 0.000 1.003 57 N HN 0.463 nan 8.380 nan 0.000 0.424 58 E N 1.188 121.299 120.200 -0.148 0.000 2.106 58 E HA -0.196 4.154 4.350 0.000 0.000 0.192 58 E C 1.841 178.364 176.600 -0.127 0.000 0.984 58 E CA 0.872 57.162 56.400 -0.182 0.000 0.806 58 E CB 0.173 29.753 29.700 -0.199 0.000 0.750 58 E HN 0.386 nan 8.360 nan 0.000 0.458 59 Q N 0.078 119.886 119.800 0.014 0.000 2.096 59 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 59 Q C 2.266 178.346 176.000 0.132 0.000 0.982 59 Q CA 1.648 57.551 55.803 0.166 0.000 0.850 59 Q CB -0.014 28.887 28.738 0.272 0.000 0.901 59 Q HN 0.355 nan 8.270 nan 0.000 0.422 60 Q N 0.006 119.829 119.800 0.038 0.000 2.084 60 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 60 Q C 2.150 178.112 176.000 -0.063 0.000 0.978 60 Q CA 0.918 56.714 55.803 -0.010 0.000 0.844 60 Q CB -0.158 28.573 28.738 -0.012 0.000 0.898 60 Q HN 0.259 nan 8.270 nan 0.000 0.426 61 L N 0.512 121.668 121.223 -0.113 0.000 2.042 61 L HA -0.191 4.149 4.340 0.000 0.000 0.210 61 L C 2.097 178.843 176.870 -0.206 0.000 1.076 61 L CA 1.735 56.463 54.840 -0.186 0.000 0.749 61 L CB -0.322 41.563 42.059 -0.290 0.000 0.893 61 L HN 0.247 nan 8.230 nan 0.000 0.432 62 M N -1.546 117.938 119.600 -0.193 0.000 2.086 62 M HA -0.255 4.226 4.480 0.000 0.000 0.261 62 M C 2.296 178.595 176.300 -0.001 0.000 1.067 62 M CA 1.795 57.043 55.300 -0.087 0.000 1.116 62 M CB -0.405 32.264 32.600 0.115 0.000 1.348 62 M HN 0.324 nan 8.290 nan 0.000 0.407 63 Q N -0.566 119.187 119.800 -0.078 0.000 2.170 63 Q HA -0.116 4.224 4.340 0.000 0.000 0.203 63 Q C 2.072 178.013 176.000 -0.097 0.000 0.976 63 Q CA 1.377 57.073 55.803 -0.178 0.000 0.858 63 Q CB -0.054 28.536 28.738 -0.247 0.000 0.907 63 Q HN 0.424 nan 8.270 nan 0.000 0.433 64 S N -0.078 115.579 115.700 -0.071 0.000 2.447 64 S HA -0.038 4.432 4.470 0.000 0.000 0.233 64 S C 1.409 175.994 174.600 -0.024 0.000 1.006 64 S CA 0.783 58.954 58.200 -0.047 0.000 0.957 64 S CB 0.133 63.307 63.200 -0.044 0.000 0.773 64 S HN 0.176 nan 8.310 nan 0.000 0.507 65 S N 0.371 116.065 115.700 -0.009 0.000 2.650 65 S HA 0.209 4.679 4.470 0.000 0.000 0.240 65 S C -0.078 174.552 174.600 0.050 0.000 1.007 65 S CA -0.346 57.870 58.200 0.026 0.000 0.984 65 S CB 0.291 63.517 63.200 0.043 0.000 0.910 65 S HN 0.452 nan 8.310 nan 0.000 0.509 66 Q N 0.489 120.301 119.800 0.021 0.000 2.451 66 Q HA -0.248 4.092 4.340 0.000 0.000 0.305 66 Q C -0.473 175.582 176.000 0.091 0.000 1.345 66 Q CA 0.323 56.134 55.803 0.014 0.000 0.854 66 Q CB -1.884 26.853 28.738 -0.001 0.000 1.162 66 Q HN 0.782 nan 8.270 nan 0.000 0.440 67 Y N -0.517 119.784 120.300 0.003 0.000 2.805 67 Y HA 0.002 4.552 4.550 0.001 0.000 0.331 67 Y C 1.417 177.374 175.900 0.095 0.000 1.241 67 Y CA 0.558 58.693 58.100 0.059 0.000 1.546 67 Y CB 0.506 39.012 38.460 0.077 0.000 1.248 67 Y HN 0.364 nan 8.280 nan 0.000 0.559 68 A N 4.378 126.994 122.820 -0.341 0.000 2.067 68 A HA -0.060 4.260 4.320 0.000 0.000 0.219 68 A C 1.997 179.300 177.584 -0.468 0.000 1.158 68 A CA 1.386 53.234 52.037 -0.314 0.000 0.661 68 A CB -0.847 18.030 19.000 -0.205 0.000 0.801 68 A HN 1.019 nan 8.150 nan 0.000 0.452 69 G N -2.548 105.581 108.800 -1.118 0.000 3.233 69 G HA2 0.119 4.079 3.960 0.000 0.000 0.227 69 G HA3 0.119 4.079 3.960 0.000 0.000 0.227 69 G C 0.993 175.850 174.900 -0.072 0.000 1.175 69 G CA 0.484 45.245 45.100 -0.565 0.000 0.781 69 G HN 0.540 nan 8.290 nan 0.000 0.542 70 Y N 1.979 122.232 120.300 -0.078 0.000 2.081 70 Y HA -0.178 4.372 4.550 0.000 0.000 0.280 70 Y C 2.757 178.711 175.900 0.089 0.000 1.163 70 Y CA 2.083 60.261 58.100 0.130 0.000 1.135 70 Y CB -0.219 38.303 38.460 0.102 0.000 0.970 70 Y HN 0.237 nan 8.280 nan 0.000 0.498 71 A N 0.316 123.168 122.820 0.054 0.000 1.883 71 A HA -0.258 4.062 4.320 0.000 0.000 0.217 71 A C 1.931 179.463 177.584 -0.087 0.000 1.186 71 A CA 2.206 54.221 52.037 -0.037 0.000 0.624 71 A CB -0.818 18.224 19.000 0.071 0.000 0.822 71 A HN 0.635 nan 8.150 nan 0.000 0.444 72 E N -1.338 118.845 120.200 -0.028 0.000 2.106 72 E HA -0.150 4.200 4.350 0.000 0.000 0.192 72 E C 1.842 178.432 176.600 -0.018 0.000 0.984 72 E CA 1.388 57.779 56.400 -0.015 0.000 0.806 72 E CB -0.448 29.250 29.700 -0.004 0.000 0.750 72 E HN 0.898 nan 8.360 nan 0.000 0.458 73 H N 0.264 119.256 119.070 -0.129 0.000 2.395 73 H HA -0.009 4.548 4.556 0.002 0.000 0.299 73 H C 2.019 177.095 175.328 -0.420 0.000 1.070 73 H CA 1.413 57.340 56.048 -0.202 0.000 1.356 73 H CB 0.278 29.993 29.762 -0.077 0.000 1.401 73 H HN -0.010 nan 8.280 nan 0.000 0.524 74 K N 0.813 121.041 120.400 -0.287 0.000 2.057 74 K HA -0.201 4.120 4.320 0.000 0.000 0.207 74 K C 2.241 178.779 176.600 -0.104 0.000 1.049 74 K CA 1.751 57.859 56.287 -0.299 0.000 0.931 74 K CB 0.022 32.207 32.500 -0.525 0.000 0.714 74 K HN 0.039 nan 8.250 nan 0.000 0.440 75 K N 0.814 121.170 120.400 -0.074 0.000 2.063 75 K HA -0.082 4.238 4.320 0.000 0.000 0.208 75 K C 1.760 178.396 176.600 0.061 0.000 1.048 75 K CA 1.695 57.985 56.287 0.005 0.000 0.928 75 K CB -0.588 31.915 32.500 0.006 0.000 0.713 75 K HN 0.252 nan 8.250 nan 0.000 0.442 76 A N 0.174 123.029 122.820 0.057 0.000 1.877 76 A HA -0.180 4.141 4.320 0.000 0.000 0.216 76 A C 2.029 179.761 177.584 0.247 0.000 1.186 76 A CA 1.838 53.982 52.037 0.178 0.000 0.620 76 A CB -1.017 18.070 19.000 0.146 0.000 0.822 76 A HN 0.628 nan 8.150 nan 0.000 0.443 77 H N -0.574 118.468 119.070 -0.047 0.000 2.290 77 H HA -0.141 4.415 4.556 -0.000 0.000 0.298 77 H C 1.683 177.036 175.328 0.042 0.000 1.087 77 H CA 0.980 56.781 56.048 -0.412 0.000 1.291 77 H CB 0.009 29.382 29.762 -0.648 0.000 1.369 77 H HN 0.424 nan 8.280 nan 0.000 0.492 78 D N 0.443 120.970 120.400 0.211 0.000 2.123 78 D HA -0.134 4.506 4.640 0.000 0.000 0.196 78 D C 1.708 178.117 176.300 0.182 0.000 0.992 78 D CA 1.052 55.166 54.000 0.189 0.000 0.833 78 D CB -0.397 40.475 40.800 0.120 0.000 0.954 78 D HN 0.377 nan 8.370 nan 0.000 0.455 79 D N -0.429 120.079 120.400 0.180 0.000 2.144 79 D HA -0.134 4.506 4.640 0.000 0.000 0.199 79 D C 1.774 178.185 176.300 0.184 0.000 0.984 79 D CA 0.382 54.490 54.000 0.180 0.000 0.834 79 D CB -0.371 40.551 40.800 0.203 0.000 0.955 79 D HN 0.173 nan 8.370 nan 0.000 0.465 80 F N 1.313 121.231 119.950 -0.052 0.000 2.163 80 F HA -0.107 4.419 4.527 -0.001 0.000 0.297 80 F C 2.094 177.839 175.800 -0.092 0.000 1.094 80 F CA 0.648 58.464 58.000 -0.307 0.000 1.290 80 F CB -0.118 38.328 39.000 -0.922 0.000 1.017 80 F HN -0.160 nan 8.300 nan 0.000 0.483 81 I N 0.181 120.793 120.570 0.069 0.000 2.151 81 I HA -0.365 3.805 4.170 0.000 0.000 0.243 81 I C 2.465 178.519 176.117 -0.105 0.000 1.080 81 I CA 2.097 63.370 61.300 -0.046 0.000 1.339 81 I CB -1.706 36.356 38.000 0.105 0.000 1.039 81 I HN 0.269 nan 8.210 nan 0.000 0.409 82 H N 1.691 120.712 119.070 -0.082 0.000 2.353 82 H HA -0.187 4.369 4.556 -0.000 0.000 0.298 82 H C 2.076 177.330 175.328 -0.123 0.000 1.103 82 H CA 1.941 57.946 56.048 -0.073 0.000 1.293 82 H CB 0.170 29.915 29.762 -0.029 0.000 1.372 82 H HN -0.016 nan 8.280 nan 0.000 0.501 83 K N 0.376 120.652 120.400 -0.207 0.000 2.057 83 K HA -0.048 4.272 4.320 0.000 0.000 0.207 83 K C 2.490 178.935 176.600 -0.259 0.000 1.049 83 K CA 1.103 57.224 56.287 -0.278 0.000 0.931 83 K CB -0.602 31.721 32.500 -0.296 0.000 0.714 83 K HN 0.385 nan 8.250 nan 0.000 0.440 84 L N 0.872 121.847 121.223 -0.413 0.000 2.093 84 L HA -0.169 4.171 4.340 0.000 0.000 0.208 84 L C 1.421 178.175 176.870 -0.194 0.000 1.085 84 L CA 1.099 55.730 54.840 -0.349 0.000 0.755 84 L CB -0.375 41.376 42.059 -0.513 0.000 0.904 84 L HN 0.084 nan 8.230 nan 0.000 0.435 85 D N -0.697 119.575 120.400 -0.213 0.000 2.347 85 D HA -0.075 4.565 4.640 0.000 0.000 0.215 85 D C 1.509 177.709 176.300 -0.166 0.000 0.976 85 D CA 1.282 55.182 54.000 -0.166 0.000 0.884 85 D CB 0.122 40.835 40.800 -0.145 0.000 0.915 85 D HN 0.362 nan 8.370 nan 0.000 0.526 86 T N -3.272 111.152 114.554 -0.217 0.000 3.331 86 T HA 0.018 4.368 4.350 0.000 0.000 0.282 86 T C 0.220 174.869 174.700 -0.085 0.000 1.010 86 T CA -0.788 61.196 62.100 -0.194 0.000 0.928 86 T CB -0.646 68.008 68.868 -0.357 0.000 1.154 86 T HN 0.135 nan 8.240 nan 0.000 0.516 87 W N 3.989 125.156 121.300 -0.221 0.000 2.476 87 W HA 0.042 4.703 4.660 0.002 0.000 0.338 87 W C -0.442 175.994 176.519 -0.138 0.000 1.328 87 W CA 0.418 57.651 57.345 -0.185 0.000 1.300 87 W CB 0.613 29.977 29.460 -0.159 0.000 1.252 87 W HN 0.564 nan 8.180 nan 0.000 0.568 88 D N 2.615 122.558 120.400 -0.762 0.000 2.398 88 D HA 0.145 4.786 4.640 0.000 0.000 0.210 88 D C 1.520 177.248 176.300 -0.954 0.000 1.094 88 D CA 0.403 53.997 54.000 -0.677 0.000 0.839 88 D CB 0.036 40.566 40.800 -0.451 0.000 0.963 88 D HN 0.636 nan 8.370 nan 0.000 0.506 89 G N 0.788 108.468 108.800 -1.868 0.000 2.143 89 G HA2 -0.278 3.682 3.960 0.000 0.000 0.249 89 G HA3 -0.278 3.682 3.960 0.000 0.000 0.249 89 G C -0.144 174.292 174.900 -0.773 0.000 0.981 89 G CA 0.091 44.489 45.100 -1.170 0.000 0.665 89 G HN 0.477 nan 8.290 nan 0.000 0.528 90 D N 0.906 120.753 120.400 -0.922 0.000 2.498 90 D HA 0.412 5.052 4.640 0.000 0.000 0.229 90 D C 1.689 177.981 176.300 -0.013 0.000 1.188 90 D CA 0.083 53.886 54.000 -0.328 0.000 1.028 90 D CB 0.547 41.206 40.800 -0.234 0.000 1.087 90 D HN 0.076 nan 8.370 nan 0.000 0.510 91 V N 2.846 122.830 119.914 0.116 0.000 2.515 91 V HA -0.203 3.917 4.120 0.000 0.000 0.250 91 V C 2.372 178.562 176.094 0.159 0.000 1.058 91 V CA 1.723 64.182 62.300 0.266 0.000 1.064 91 V CB -0.476 31.459 31.823 0.188 0.000 0.675 91 V HN 0.513 nan 8.190 nan 0.000 0.461 92 T N -0.717 113.906 114.554 0.116 0.000 2.746 92 T HA -0.234 4.116 4.350 0.000 0.000 0.267 92 T C 1.722 176.504 174.700 0.137 0.000 1.039 92 T CA 2.047 64.200 62.100 0.087 0.000 1.142 92 T CB -0.375 68.536 68.868 0.072 0.000 0.866 92 T HN 0.605 nan 8.240 nan 0.000 0.444 93 Y N 2.264 122.628 120.300 0.107 0.000 2.097 93 Y HA -0.130 4.420 4.550 -0.000 0.000 0.282 93 Y C 2.556 178.626 175.900 0.284 0.000 1.152 93 Y CA 1.261 59.469 58.100 0.180 0.000 1.136 93 Y CB -0.775 37.781 38.460 0.159 0.000 0.975 93 Y HN 0.171 nan 8.280 nan 0.000 0.498 94 A N 0.469 123.561 122.820 0.455 0.000 1.908 94 A HA -0.222 4.098 4.320 0.000 0.000 0.218 94 A C 2.213 179.893 177.584 0.160 0.000 1.181 94 A CA 2.102 54.411 52.037 0.453 0.000 0.627 94 A CB -0.660 18.659 19.000 0.531 0.000 0.818 94 A HN 0.566 nan 8.150 nan 0.000 0.445 95 K N -0.527 119.854 120.400 -0.032 0.000 2.063 95 K HA -0.174 4.146 4.320 0.000 0.000 0.208 95 K C 1.906 178.535 176.600 0.048 0.000 1.048 95 K CA 1.787 57.934 56.287 -0.234 0.000 0.928 95 K CB -0.287 31.957 32.500 -0.427 0.000 0.713 95 K HN 0.569 nan 8.250 nan 0.000 0.442 96 N N -0.208 118.504 118.700 0.021 0.000 2.080 96 N HA -0.167 4.573 4.740 0.000 0.000 0.189 96 N C 1.363 176.843 175.510 -0.049 0.000 1.036 96 N CA 1.163 54.221 53.050 0.013 0.000 0.846 96 N CB -0.169 38.306 38.487 -0.021 0.000 1.015 96 N HN 0.262 nan 8.380 nan 0.000 0.423 97 W N 1.343 122.470 121.300 -0.289 0.000 2.302 97 W HA -0.218 4.441 4.660 -0.001 0.000 0.320 97 W C 2.038 178.395 176.519 -0.270 0.000 1.241 97 W CA 1.282 58.419 57.345 -0.347 0.000 1.264 97 W CB -0.588 28.586 29.460 -0.477 0.000 1.154 97 W HN 0.115 nan 8.180 nan 0.000 0.483 98 L N 0.055 121.275 121.223 -0.005 0.000 2.017 98 L HA -0.173 4.167 4.340 0.000 0.000 0.208 98 L C 2.317 179.017 176.870 -0.284 0.000 1.073 98 L CA 2.095 56.827 54.840 -0.179 0.000 0.745 98 L CB -1.335 40.607 42.059 -0.195 0.000 0.894 98 L HN -0.035 nan 8.230 nan 0.000 0.432 99 V N 0.249 120.088 119.914 -0.125 0.000 2.287 99 V HA -0.348 3.772 4.120 0.000 0.000 0.248 99 V C 2.426 178.455 176.094 -0.108 0.000 1.053 99 V CA 2.170 64.504 62.300 0.056 0.000 1.027 99 V CB -1.001 30.971 31.823 0.249 0.000 0.646 99 V HN 0.638 nan 8.190 nan 0.000 0.447 100 N N -0.454 118.145 118.700 -0.168 0.000 2.120 100 N HA -0.231 4.510 4.740 0.000 0.000 0.188 100 N C 1.867 177.113 175.510 -0.440 0.000 1.024 100 N CA 1.894 54.813 53.050 -0.219 0.000 0.852 100 N CB -0.266 38.119 38.487 -0.171 0.000 1.003 100 N HN 0.674 nan 8.380 nan 0.000 0.424 101 H N -0.189 118.446 119.070 -0.725 0.000 2.321 101 H HA 0.015 4.571 4.556 -0.001 0.000 0.300 101 H C 1.903 176.925 175.328 -0.509 0.000 1.087 101 H CA 2.129 57.700 56.048 -0.795 0.000 1.319 101 H CB -0.216 28.726 29.762 -1.366 0.000 1.379 101 H HN 0.261 nan 8.280 nan 0.000 0.501 102 I N 0.276 120.585 120.570 -0.436 0.000 2.142 102 I HA -0.252 3.918 4.170 0.000 0.000 0.240 102 I C 2.309 177.942 176.117 -0.805 0.000 1.078 102 I CA 1.565 62.621 61.300 -0.407 0.000 1.343 102 I CB -0.277 37.602 38.000 -0.202 0.000 1.046 102 I HN 0.234 nan 8.210 nan 0.000 0.405 103 K N -0.107 119.685 120.400 -1.014 0.000 2.283 103 K HA -0.116 4.204 4.320 0.000 0.000 0.202 103 K C 1.918 177.917 176.600 -1.001 0.000 1.048 103 K CA 1.827 57.148 56.287 -1.610 0.000 0.948 103 K CB -0.058 31.298 32.500 -1.907 0.000 0.742 103 K HN 0.554 nan 8.250 nan 0.000 0.458 104 T N -2.455 111.737 114.554 -0.604 0.000 3.019 104 T HA 0.134 4.484 4.350 0.000 0.000 0.247 104 T C 1.701 176.208 174.700 -0.322 0.000 0.992 104 T CA -0.248 61.669 62.100 -0.305 0.000 1.036 104 T CB 0.198 68.986 68.868 -0.133 0.000 1.063 104 T HN -0.142 nan 8.240 nan 0.000 0.476 105 I N 2.009 122.265 120.570 -0.523 0.000 2.556 105 I HA 0.165 4.335 4.170 0.000 0.000 0.251 105 I C 1.846 177.675 176.117 -0.480 0.000 1.105 105 I CA 0.859 61.806 61.300 -0.588 0.000 1.436 105 I CB -0.990 36.445 38.000 -0.941 0.000 1.139 105 I HN 0.151 nan 8.210 nan 0.000 0.438 106 D N 1.139 121.234 120.400 -0.510 0.000 2.144 106 D HA -0.124 4.516 4.640 0.000 0.000 0.200 106 D C 2.275 178.230 176.300 -0.575 0.000 0.978 106 D CA 1.183 54.922 54.000 -0.435 0.000 0.833 106 D CB -0.368 40.427 40.800 -0.008 0.000 0.961 106 D HN 0.271 nan 8.370 nan 0.000 0.470 107 F N 1.033 120.724 119.950 -0.431 0.000 2.269 107 F HA -0.115 4.412 4.527 -0.000 0.000 0.301 107 F C 2.146 177.823 175.800 -0.206 0.000 1.082 107 F CA 0.462 58.294 58.000 -0.279 0.000 1.360 107 F CB 0.078 38.963 39.000 -0.191 0.000 1.041 107 F HN -0.076 nan 8.300 nan 0.000 0.512 108 K N -0.068 120.327 120.400 -0.009 0.000 2.362 108 K HA -0.176 4.144 4.320 0.000 0.000 0.200 108 K C 1.371 178.066 176.600 0.159 0.000 1.046 108 K CA 1.176 57.514 56.287 0.085 0.000 0.952 108 K CB -0.246 32.330 32.500 0.126 0.000 0.753 108 K HN 0.476 nan 8.250 nan 0.000 0.466 109 Y N 0.216 120.578 120.300 0.104 0.000 2.523 109 Y HA 0.196 4.748 4.550 0.003 0.000 0.279 109 Y C 0.066 175.971 175.900 0.008 0.000 1.139 109 Y CA -0.761 57.243 58.100 -0.161 0.000 1.296 109 Y CB -0.699 37.388 38.460 -0.622 0.000 1.045 109 Y HN -0.252 nan 8.280 nan 0.000 0.538 110 R N 1.499 122.189 120.500 0.317 0.000 2.502 110 R HA 0.225 4.565 4.340 0.000 0.000 0.292 110 R C 1.290 177.755 176.300 0.274 0.000 0.998 110 R CA 1.071 57.415 56.100 0.407 0.000 1.056 110 R CB -0.266 30.167 30.300 0.221 0.000 0.939 110 R HN 0.731 nan 8.270 nan 0.000 0.411 111 G N 2.516 111.494 108.800 0.296 0.000 2.199 111 G HA2 -0.339 3.621 3.960 0.000 0.000 0.254 111 G HA3 -0.339 3.621 3.960 0.000 0.000 0.254 111 G C 0.687 175.698 174.900 0.186 0.000 0.982 111 G CA 0.464 45.671 45.100 0.178 0.000 0.632 111 G HN 0.615 nan 8.290 nan 0.000 0.529 112 K N -0.267 120.264 120.400 0.218 0.000 2.380 112 K HA 0.481 4.801 4.320 0.000 0.000 0.198 112 K C 1.155 177.833 176.600 0.131 0.000 1.070 112 K CA 0.730 57.135 56.287 0.196 0.000 1.040 112 K CB 0.738 33.421 32.500 0.306 0.000 0.903 112 K HN 0.731 nan 8.250 nan 0.000 0.549 113 I N 0.000 120.619 120.570 0.081 0.000 2.984 113 I HA 0.000 4.170 4.170 0.000 0.000 0.288 113 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 113 I CB 0.000 37.784 38.000 -0.360 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494