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_C 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.623 174.900 -0.461 0.000 0.946 1 G CA 0.000 44.856 45.100 -0.407 0.000 0.502 2 F N 2.369 122.283 119.950 -0.061 0.000 2.375 2 F HA 0.566 5.093 4.527 0.001 0.000 0.333 2 F C -1.186 174.606 175.800 -0.013 0.000 1.104 2 F CA -2.212 55.749 58.000 -0.065 0.000 1.149 2 F CB 0.931 39.864 39.000 -0.111 0.000 1.190 2 F HN 0.201 nan 8.300 nan 0.000 0.533 3 P HA 0.105 nan 4.420 nan 0.000 0.268 3 P C -0.609 176.813 177.300 0.204 0.000 1.205 3 P CA -0.070 63.112 63.100 0.137 0.000 0.771 3 P CB 0.578 32.333 31.700 0.092 0.000 0.858 4 I N 4.095 124.785 120.570 0.200 0.000 2.312 4 I HA 0.221 4.392 4.170 0.001 0.000 0.291 4 I C -1.891 174.377 176.117 0.252 0.000 1.031 4 I CA -2.869 58.599 61.300 0.280 0.000 1.293 4 I CB -0.029 38.126 38.000 0.259 0.000 1.403 4 I HN 0.191 nan 8.210 nan 0.000 0.484 5 P HA 0.151 nan 4.420 nan 0.000 0.268 5 P C -0.489 176.924 177.300 0.189 0.000 1.205 5 P CA 0.028 63.214 63.100 0.144 0.000 0.771 5 P CB 1.050 32.752 31.700 0.003 0.000 0.858 6 D N 2.394 122.868 120.400 0.122 0.000 2.686 6 D HA 0.212 4.852 4.640 0.001 0.000 0.249 6 D C -2.083 174.264 176.300 0.077 0.000 1.260 6 D CA -1.437 52.638 54.000 0.126 0.000 0.910 6 D CB 1.609 42.477 40.800 0.115 0.000 1.323 6 D HN 0.248 nan 8.370 nan 0.000 0.561 7 P HA 0.065 nan 4.420 nan 0.000 0.270 7 P C -0.546 176.839 177.300 0.141 0.000 1.223 7 P CA -0.261 62.905 63.100 0.111 0.000 0.785 7 P CB 0.550 32.299 31.700 0.081 0.000 0.923 8 Y N 1.389 121.739 120.300 0.084 0.000 2.517 8 Y HA 0.227 4.777 4.550 0.001 0.000 0.341 8 Y C -0.294 175.703 175.900 0.162 0.000 1.247 8 Y CA 0.030 58.215 58.100 0.142 0.000 1.774 8 Y CB -0.458 38.091 38.460 0.148 0.000 1.641 8 Y HN 0.299 nan 8.280 nan 0.000 0.457 9 C N 3.392 122.589 119.300 -0.171 0.000 2.898 9 C HA 0.227 4.687 4.460 0.001 0.000 0.304 9 C C -0.558 174.034 174.990 -0.664 0.000 1.237 9 C CA -1.658 57.227 59.018 -0.221 0.000 1.529 9 C CB 0.407 28.106 27.740 -0.069 0.000 2.021 9 C HN 0.926 nan 8.230 nan 0.000 0.474 10 W N 2.835 123.529 121.300 -1.011 0.000 2.170 10 W HA 0.432 5.093 4.660 0.001 0.000 0.342 10 W C -0.103 176.065 176.519 -0.586 0.000 1.294 10 W CA 0.961 57.516 57.345 -1.317 0.000 1.246 10 W CB 0.515 29.488 29.460 -0.813 0.000 1.156 10 W HN 0.871 nan 8.180 nan 0.000 0.572 11 D N 2.983 122.843 120.400 -0.901 0.000 2.592 11 D HA 0.178 4.818 4.640 0.001 0.000 0.263 11 D C 0.768 176.369 176.300 -1.165 0.000 1.132 11 D CA -0.516 53.113 54.000 -0.619 0.000 0.996 11 D CB 0.565 41.194 40.800 -0.286 0.000 1.442 11 D HN 0.470 nan 8.370 nan 0.000 0.486 12 I N -1.587 118.595 120.570 -0.647 0.000 3.001 12 I HA -0.065 4.106 4.170 0.001 0.000 0.268 12 I C 1.504 177.371 176.117 -0.417 0.000 1.267 12 I CA 1.008 61.985 61.300 -0.539 0.000 1.472 12 I CB -0.402 37.515 38.000 -0.137 0.000 1.089 12 I HN 0.352 nan 8.210 nan 0.000 0.468 13 S N 1.203 116.660 115.700 -0.404 0.000 2.469 13 S HA -0.068 4.403 4.470 0.001 0.000 0.238 13 S C 1.416 175.740 174.600 -0.460 0.000 0.998 13 S CA 0.783 58.749 58.200 -0.391 0.000 0.957 13 S CB -0.938 61.989 63.200 -0.454 0.000 0.764 13 S HN 0.602 nan 8.310 nan 0.000 0.514 14 F N 1.477 121.135 119.950 -0.488 0.000 2.727 14 F HA 0.406 4.934 4.527 0.001 0.000 0.302 14 F C 1.347 177.177 175.800 0.050 0.000 1.097 14 F CA -0.660 57.179 58.000 -0.268 0.000 1.330 14 F CB 0.040 38.692 39.000 -0.579 0.000 1.084 14 F HN -0.092 nan 8.300 nan 0.000 0.578 15 R N 0.622 121.107 120.500 -0.026 0.000 2.538 15 R HA 0.001 4.342 4.340 0.001 0.000 0.282 15 R C 1.461 177.573 176.300 -0.314 0.000 1.009 15 R CA 0.974 57.013 56.100 -0.101 0.000 1.063 15 R CB 0.428 30.403 30.300 -0.542 0.000 0.945 15 R HN 0.213 nan 8.270 nan 0.000 0.414 16 T N -0.587 113.888 114.554 -0.133 0.000 3.001 16 T HA 0.083 4.433 4.350 0.001 0.000 0.251 16 T C 0.550 175.200 174.700 -0.083 0.000 1.040 16 T CA -0.168 61.921 62.100 -0.018 0.000 0.985 16 T CB 0.159 69.314 68.868 0.479 0.000 1.011 16 T HN 0.634 nan 8.240 nan 0.000 0.509 17 F N -0.637 119.352 119.950 0.064 0.000 2.746 17 F HA -0.144 4.383 4.527 0.001 0.000 0.315 17 F C -0.589 175.034 175.800 -0.296 0.000 0.666 17 F CA -0.272 57.657 58.000 -0.119 0.000 1.381 17 F CB -2.717 36.147 39.000 -0.227 0.000 1.739 17 F HN 0.343 nan 8.300 nan 0.000 0.322 18 Y N 0.469 120.855 120.300 0.144 0.000 2.593 18 Y HA 0.390 4.941 4.550 0.001 0.000 0.331 18 Y C 1.605 177.534 175.900 0.047 0.000 0.986 18 Y CA -0.334 57.825 58.100 0.099 0.000 1.262 18 Y CB 0.838 39.356 38.460 0.097 0.000 1.098 18 Y HN 0.202 nan 8.280 nan 0.000 0.506 19 T N -0.435 114.188 114.554 0.115 0.000 2.720 19 T HA -0.225 4.125 4.350 0.001 0.000 0.268 19 T C 1.903 176.614 174.700 0.019 0.000 1.037 19 T CA 1.306 63.432 62.100 0.044 0.000 1.144 19 T CB -0.010 68.871 68.868 0.023 0.000 0.864 19 T HN 0.605 nan 8.240 nan 0.000 0.444 20 I N 1.040 121.641 120.570 0.051 0.000 2.286 20 I HA -0.042 4.129 4.170 0.001 0.000 0.248 20 I C 2.309 178.429 176.117 0.005 0.000 1.115 20 I CA 1.266 62.578 61.300 0.021 0.000 1.392 20 I CB -0.553 37.469 38.000 0.036 0.000 1.065 20 I HN 0.364 nan 8.210 nan 0.000 0.418 21 I N 0.481 121.076 120.570 0.041 0.000 2.202 21 I HA -0.289 3.882 4.170 0.001 0.000 0.242 21 I C 2.106 178.089 176.117 -0.223 0.000 1.091 21 I CA 1.213 62.495 61.300 -0.030 0.000 1.368 21 I CB -0.512 37.542 38.000 0.089 0.000 1.058 21 I HN 0.157 nan 8.210 nan 0.000 0.410 22 D N 1.079 121.437 120.400 -0.069 0.000 2.104 22 D HA -0.197 4.443 4.640 0.001 0.000 0.194 22 D C 1.758 177.851 176.300 -0.345 0.000 0.994 22 D CA 1.408 55.355 54.000 -0.088 0.000 0.830 22 D CB -0.466 40.333 40.800 -0.002 0.000 0.959 22 D HN 0.268 nan 8.370 nan 0.000 0.452 23 D N 0.663 120.891 120.400 -0.286 0.000 2.149 23 D HA -0.123 4.518 4.640 0.001 0.000 0.198 23 D C 1.953 178.119 176.300 -0.224 0.000 0.990 23 D CA 0.746 54.575 54.000 -0.287 0.000 0.839 23 D CB -0.210 40.483 40.800 -0.178 0.000 0.948 23 D HN 0.415 nan 8.370 nan 0.000 0.460 24 E N -0.414 119.680 120.200 -0.177 0.000 2.072 24 E HA -0.138 4.213 4.350 0.001 0.000 0.191 24 E C 1.974 178.475 176.600 -0.166 0.000 0.985 24 E CA 0.593 56.906 56.400 -0.144 0.000 0.801 24 E CB -0.157 29.513 29.700 -0.050 0.000 0.750 24 E HN 0.558 nan 8.360 nan 0.000 0.452 25 H N 0.647 119.571 119.070 -0.243 0.000 2.387 25 H HA -0.090 4.467 4.556 0.001 0.000 0.299 25 H C 2.036 177.401 175.328 0.061 0.000 1.099 25 H CA 0.990 56.991 56.048 -0.077 0.000 1.315 25 H CB 0.154 30.039 29.762 0.206 0.000 1.380 25 H HN -0.004 nan 8.280 nan 0.000 0.513 26 K N -0.054 120.288 120.400 -0.097 0.000 2.103 26 K HA -0.148 4.173 4.320 0.001 0.000 0.207 26 K C 2.473 179.083 176.600 0.018 0.000 1.048 26 K CA 1.841 58.039 56.287 -0.149 0.000 0.930 26 K CB -0.142 32.109 32.500 -0.415 0.000 0.716 26 K HN 0.426 nan 8.250 nan 0.000 0.444 27 T N -0.370 114.170 114.554 -0.023 0.000 2.915 27 T HA -0.041 4.310 4.350 0.001 0.000 0.269 27 T C 1.854 176.565 174.700 0.019 0.000 1.071 27 T CA 0.741 62.836 62.100 -0.009 0.000 1.132 27 T CB -0.246 68.601 68.868 -0.034 0.000 0.878 27 T HN 0.072 nan 8.240 nan 0.000 0.479 28 L N -1.245 119.995 121.223 0.029 0.000 2.131 28 L HA 0.159 4.499 4.340 0.001 0.000 0.206 28 L C 2.562 179.426 176.870 -0.009 0.000 1.087 28 L CA 1.046 55.877 54.840 -0.015 0.000 0.767 28 L CB -0.801 41.224 42.059 -0.057 0.000 0.917 28 L HN 0.151 nan 8.230 nan 0.000 0.441 29 F N 1.177 121.132 119.950 0.009 0.000 2.095 29 F HA -0.264 4.263 4.527 0.001 0.000 0.298 29 F C 2.521 178.374 175.800 0.089 0.000 1.104 29 F CA 2.145 60.145 58.000 0.000 0.000 1.232 29 F CB -0.690 38.190 39.000 -0.199 0.000 0.987 29 F HN 0.190 nan 8.300 nan 0.000 0.475 30 N N 0.123 118.945 118.700 0.204 0.000 2.104 30 N HA -0.142 4.599 4.740 0.001 0.000 0.190 30 N C 2.094 177.633 175.510 0.048 0.000 1.024 30 N CA 1.644 54.756 53.050 0.102 0.000 0.853 30 N CB -0.677 37.835 38.487 0.041 0.000 1.008 30 N HN 0.218 nan 8.380 nan 0.000 0.424 31 G N 0.394 109.208 108.800 0.024 0.000 2.440 31 G HA2 -0.188 3.773 3.960 0.001 0.000 0.218 31 G HA3 -0.188 3.773 3.960 0.001 0.000 0.218 31 G C 1.557 176.439 174.900 -0.031 0.000 1.154 31 G CA 0.950 46.030 45.100 -0.033 0.000 0.767 31 G HN 0.380 nan 8.290 nan 0.000 0.552 32 I N 0.039 120.638 120.570 0.048 0.000 2.202 32 I HA -0.081 4.090 4.170 0.001 0.000 0.242 32 I C 2.586 178.735 176.117 0.054 0.000 1.091 32 I CA 0.513 61.839 61.300 0.044 0.000 1.368 32 I CB -0.234 37.809 38.000 0.072 0.000 1.058 32 I HN 0.172 nan 8.210 nan 0.000 0.410 33 L N 0.813 122.135 121.223 0.164 0.000 2.043 33 L HA -0.244 4.096 4.340 0.001 0.000 0.212 33 L C 2.406 179.273 176.870 -0.006 0.000 1.075 33 L CA 1.848 56.764 54.840 0.127 0.000 0.752 33 L CB -0.342 41.822 42.059 0.175 0.000 0.891 33 L HN 0.139 nan 8.230 nan 0.000 0.432 34 L N -1.117 120.039 121.223 -0.112 0.000 1.989 34 L HA -0.293 4.047 4.340 0.001 0.000 0.211 34 L C 2.567 179.314 176.870 -0.204 0.000 1.071 34 L CA 1.726 56.341 54.840 -0.375 0.000 0.749 34 L CB -0.723 40.948 42.059 -0.647 0.000 0.890 34 L HN 0.329 nan 8.230 nan 0.000 0.431 35 L N -0.196 120.992 121.223 -0.058 0.000 2.079 35 L HA -0.216 4.125 4.340 0.001 0.000 0.210 35 L C 2.858 179.799 176.870 0.119 0.000 1.081 35 L CA 1.598 56.489 54.840 0.086 0.000 0.752 35 L CB -0.588 41.491 42.059 0.034 0.000 0.896 35 L HN 0.451 nan 8.230 nan 0.000 0.433 36 S N -1.063 114.677 115.700 0.066 0.000 2.474 36 S HA -0.196 4.275 4.470 0.001 0.000 0.235 36 S C 1.733 176.377 174.600 0.074 0.000 0.997 36 S CA 0.874 59.114 58.200 0.067 0.000 0.949 36 S CB -0.094 63.124 63.200 0.029 0.000 0.766 36 S HN 0.536 nan 8.310 nan 0.000 0.517 37 Q N 0.439 120.284 119.800 0.075 0.000 2.373 37 Q HA 0.495 4.835 4.340 0.001 0.000 0.210 37 Q C 0.289 176.373 176.000 0.140 0.000 0.913 37 Q CA 0.671 56.528 55.803 0.090 0.000 0.911 37 Q CB 0.530 29.309 28.738 0.068 0.000 1.040 37 Q HN 0.657 nan 8.270 nan 0.000 0.521 38 A N 1.446 124.392 122.820 0.210 0.000 2.579 38 A HA 0.149 4.469 4.320 0.001 0.000 0.288 38 A C -1.767 175.958 177.584 0.235 0.000 1.079 38 A CA -0.750 51.409 52.037 0.203 0.000 0.889 38 A CB 0.762 19.861 19.000 0.166 0.000 1.439 38 A HN 0.004 nan 8.150 nan 0.000 0.399 39 D N 3.124 123.624 120.400 0.168 0.000 2.455 39 D HA 0.185 4.826 4.640 0.001 0.000 0.234 39 D C 0.297 176.673 176.300 0.126 0.000 1.224 39 D CA 0.560 54.682 54.000 0.203 0.000 0.999 39 D CB -0.139 40.815 40.800 0.257 0.000 1.072 39 D HN 0.706 nan 8.370 nan 0.000 0.514 40 N N 0.590 119.322 118.700 0.054 0.000 3.038 40 N HA 0.506 5.247 4.740 0.001 0.000 0.307 40 N C 0.543 176.025 175.510 -0.048 0.000 1.441 40 N CA -0.924 52.107 53.050 -0.032 0.000 0.772 40 N CB 1.003 39.410 38.487 -0.134 0.000 1.651 40 N HN 0.026 nan 8.380 nan 0.000 0.593 41 A N 0.173 122.956 122.820 -0.062 0.000 1.898 41 A HA -0.146 4.174 4.320 0.001 0.000 0.216 41 A C 1.617 179.156 177.584 -0.076 0.000 1.181 41 A CA 1.461 53.461 52.037 -0.061 0.000 0.620 41 A CB -0.788 18.184 19.000 -0.047 0.000 0.819 41 A HN 0.792 nan 8.150 nan 0.000 0.442 42 D N -0.737 119.602 120.400 -0.103 0.000 2.106 42 D HA -0.191 4.450 4.640 0.001 0.000 0.191 42 D C 1.673 177.981 176.300 0.013 0.000 0.997 42 D CA 1.792 55.747 54.000 -0.075 0.000 0.834 42 D CB -0.378 40.344 40.800 -0.130 0.000 0.956 42 D HN 0.752 nan 8.370 nan 0.000 0.448 43 H N -0.269 118.763 119.070 -0.063 0.000 2.389 43 H HA -0.074 4.483 4.556 0.001 0.000 0.299 43 H C 2.156 177.396 175.328 -0.147 0.000 1.081 43 H CA 0.154 56.154 56.048 -0.081 0.000 1.345 43 H CB 0.171 29.899 29.762 -0.055 0.000 1.393 43 H HN 0.033 nan 8.280 nan 0.000 0.520 44 L N 1.152 122.328 121.223 -0.079 0.000 2.056 44 L HA -0.128 4.213 4.340 0.001 0.000 0.207 44 L C 1.535 178.291 176.870 -0.190 0.000 1.078 44 L CA 1.575 56.264 54.840 -0.251 0.000 0.749 44 L CB -0.453 41.396 42.059 -0.350 0.000 0.901 44 L HN 0.192 nan 8.230 nan 0.000 0.433 45 N N -0.814 117.816 118.700 -0.117 0.000 2.104 45 N HA -0.256 4.485 4.740 0.001 0.000 0.190 45 N C 1.709 177.169 175.510 -0.084 0.000 1.024 45 N CA 1.196 54.190 53.050 -0.093 0.000 0.853 45 N CB -0.077 38.373 38.487 -0.061 0.000 1.008 45 N HN 0.350 nan 8.380 nan 0.000 0.424 46 E N 1.149 121.314 120.200 -0.058 0.000 2.051 46 E HA -0.149 4.201 4.350 0.001 0.000 0.192 46 E C 1.833 178.385 176.600 -0.080 0.000 0.991 46 E CA 0.728 57.099 56.400 -0.049 0.000 0.799 46 E CB -0.269 29.420 29.700 -0.018 0.000 0.748 46 E HN 0.219 nan 8.360 nan 0.000 0.449 47 L N 0.468 121.623 121.223 -0.114 0.000 2.017 47 L HA -0.114 4.226 4.340 0.001 0.000 0.208 47 L C 2.355 179.127 176.870 -0.163 0.000 1.073 47 L CA 1.855 56.611 54.840 -0.139 0.000 0.745 47 L CB -0.620 41.324 42.059 -0.191 0.000 0.894 47 L HN 0.021 nan 8.230 nan 0.000 0.432 48 R N 0.113 120.498 120.500 -0.192 0.000 2.094 48 R HA -0.217 4.123 4.340 0.001 0.000 0.239 48 R C 2.542 178.754 176.300 -0.146 0.000 1.137 48 R CA 2.221 58.206 56.100 -0.191 0.000 0.943 48 R CB -0.716 29.474 30.300 -0.182 0.000 0.850 48 R HN 0.477 nan 8.270 nan 0.000 0.433 49 R N -0.576 119.859 120.500 -0.109 0.000 2.082 49 R HA -0.166 4.174 4.340 0.001 0.000 0.234 49 R C 2.244 178.495 176.300 -0.082 0.000 1.136 49 R CA 2.259 58.311 56.100 -0.079 0.000 0.935 49 R CB -0.870 29.396 30.300 -0.057 0.000 0.842 49 R HN 0.398 nan 8.270 nan 0.000 0.430 50 C N 0.066 119.317 119.300 -0.080 0.000 2.413 50 C HA -0.083 4.378 4.460 0.001 0.000 0.277 50 C C 2.699 177.628 174.990 -0.101 0.000 1.265 50 C CA 1.368 60.347 59.018 -0.065 0.000 1.752 50 C CB -0.987 26.721 27.740 -0.054 0.000 1.998 50 C HN 0.645 nan 8.230 nan 0.000 0.489 51 T N 0.389 114.826 114.554 -0.195 0.000 2.701 51 T HA -0.020 4.330 4.350 0.001 0.000 0.263 51 T C 2.080 176.479 174.700 -0.501 0.000 1.040 51 T CA 1.714 63.553 62.100 -0.436 0.000 1.147 51 T CB -0.698 67.901 68.868 -0.447 0.000 0.865 51 T HN 0.650 nan 8.240 nan 0.000 0.426 52 G N 1.597 110.238 108.800 -0.263 0.000 2.440 52 G HA2 -0.260 3.701 3.960 0.001 0.000 0.218 52 G HA3 -0.260 3.701 3.960 0.001 0.000 0.218 52 G C 1.502 176.372 174.900 -0.049 0.000 1.154 52 G CA 1.133 46.160 45.100 -0.121 0.000 0.767 52 G HN 0.476 nan 8.290 nan 0.000 0.552 53 K N -0.147 120.227 120.400 -0.044 0.000 2.025 53 K HA -0.193 4.128 4.320 0.001 0.000 0.207 53 K C 2.269 178.892 176.600 0.037 0.000 1.049 53 K CA 1.634 57.924 56.287 0.005 0.000 0.933 53 K CB -0.357 32.147 32.500 0.006 0.000 0.714 53 K HN 0.427 nan 8.250 nan 0.000 0.438 54 H N -0.115 118.933 119.070 -0.036 0.000 2.321 54 H HA -0.124 4.433 4.556 0.001 0.000 0.300 54 H C 1.683 177.124 175.328 0.189 0.000 1.087 54 H CA 2.153 58.231 56.048 0.050 0.000 1.319 54 H CB -0.253 29.542 29.762 0.056 0.000 1.379 54 H HN 0.158 nan 8.280 nan 0.000 0.501 55 F N -0.078 119.706 119.950 -0.276 0.000 2.134 55 F HA -0.113 4.414 4.527 0.001 0.000 0.299 55 F C 2.480 178.192 175.800 -0.147 0.000 1.097 55 F CA 0.948 58.703 58.000 -0.408 0.000 1.264 55 F CB -1.265 37.483 39.000 -0.419 0.000 1.001 55 F HN 0.280 nan 8.300 nan 0.000 0.479 56 L N 0.505 121.802 121.223 0.123 0.000 2.056 56 L HA -0.157 4.183 4.340 0.001 0.000 0.207 56 L C 1.886 178.784 176.870 0.047 0.000 1.078 56 L CA 1.803 56.703 54.840 0.100 0.000 0.749 56 L CB -1.060 41.047 42.059 0.081 0.000 0.901 56 L HN 0.089 nan 8.230 nan 0.000 0.433 57 N N -0.880 117.822 118.700 0.004 0.000 2.120 57 N HA -0.239 4.502 4.740 0.001 0.000 0.188 57 N C 1.745 177.218 175.510 -0.063 0.000 1.024 57 N CA 1.332 54.372 53.050 -0.017 0.000 0.852 57 N CB -0.119 38.372 38.487 0.006 0.000 1.003 57 N HN 0.474 nan 8.380 nan 0.000 0.424 58 E N 1.137 121.262 120.200 -0.125 0.000 2.077 58 E HA -0.208 4.143 4.350 0.001 0.000 0.193 58 E C 1.887 178.419 176.600 -0.112 0.000 0.989 58 E CA 1.028 57.331 56.400 -0.162 0.000 0.800 58 E CB 0.154 29.758 29.700 -0.160 0.000 0.746 58 E HN 0.383 nan 8.360 nan 0.000 0.452 59 Q N -0.264 119.555 119.800 0.032 0.000 2.124 59 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 59 Q C 2.266 178.335 176.000 0.115 0.000 0.977 59 Q CA 1.173 57.085 55.803 0.181 0.000 0.850 59 Q CB 0.051 28.978 28.738 0.315 0.000 0.901 59 Q HN 0.210 nan 8.270 nan 0.000 0.429 60 Q N 0.295 120.114 119.800 0.032 0.000 2.119 60 Q HA -0.134 4.206 4.340 0.001 0.000 0.201 60 Q C 2.146 178.103 176.000 -0.072 0.000 0.972 60 Q CA 0.861 56.653 55.803 -0.018 0.000 0.847 60 Q CB -0.387 28.343 28.738 -0.014 0.000 0.903 60 Q HN 0.291 nan 8.270 nan 0.000 0.433 61 L N 0.291 121.444 121.223 -0.118 0.000 2.046 61 L HA -0.128 4.212 4.340 0.001 0.000 0.208 61 L C 2.215 178.956 176.870 -0.214 0.000 1.077 61 L CA 1.581 56.306 54.840 -0.192 0.000 0.747 61 L CB -0.418 41.469 42.059 -0.286 0.000 0.896 61 L HN 0.161 nan 8.230 nan 0.000 0.432 62 M N -1.446 118.028 119.600 -0.210 0.000 2.117 62 M HA -0.260 4.221 4.480 0.001 0.000 0.262 62 M C 2.243 178.527 176.300 -0.026 0.000 1.065 62 M CA 1.834 57.067 55.300 -0.113 0.000 1.114 62 M CB -0.404 32.245 32.600 0.080 0.000 1.361 62 M HN 0.349 nan 8.290 nan 0.000 0.408 63 Q N -0.754 118.980 119.800 -0.109 0.000 2.224 63 Q HA -0.092 4.249 4.340 0.001 0.000 0.203 63 Q C 2.092 178.028 176.000 -0.107 0.000 0.970 63 Q CA 1.248 56.933 55.803 -0.196 0.000 0.865 63 Q CB -0.123 28.441 28.738 -0.291 0.000 0.922 63 Q HN 0.425 nan 8.270 nan 0.000 0.445 64 S N 0.304 115.956 115.700 -0.081 0.000 2.442 64 S HA -0.055 4.415 4.470 0.001 0.000 0.236 64 S C 1.558 176.140 174.600 -0.030 0.000 1.007 64 S CA 0.894 59.062 58.200 -0.053 0.000 0.965 64 S CB 0.079 63.248 63.200 -0.051 0.000 0.773 64 S HN 0.199 nan 8.310 nan 0.000 0.504 65 S N 0.383 116.072 115.700 -0.017 0.000 2.593 65 S HA 0.197 4.668 4.470 0.001 0.000 0.236 65 S C -0.113 174.513 174.600 0.043 0.000 0.991 65 S CA -0.311 57.901 58.200 0.019 0.000 0.963 65 S CB 0.244 63.465 63.200 0.036 0.000 0.865 65 S HN 0.471 nan 8.310 nan 0.000 0.488 66 Q N 0.460 120.270 119.800 0.016 0.000 2.451 66 Q HA -0.249 4.092 4.340 0.001 0.000 0.305 66 Q C -0.481 175.571 176.000 0.086 0.000 1.345 66 Q CA 0.307 56.118 55.803 0.013 0.000 0.854 66 Q CB -1.961 26.776 28.738 -0.001 0.000 1.162 66 Q HN 0.765 nan 8.270 nan 0.000 0.440 67 Y N -0.475 119.822 120.300 -0.006 0.000 2.805 67 Y HA 0.006 4.557 4.550 0.001 0.000 0.331 67 Y C 1.409 177.364 175.900 0.093 0.000 1.241 67 Y CA 0.625 58.757 58.100 0.054 0.000 1.546 67 Y CB 0.510 39.014 38.460 0.072 0.000 1.248 67 Y HN 0.383 nan 8.280 nan 0.000 0.559 68 A N 4.355 126.975 122.820 -0.333 0.000 2.015 68 A HA -0.029 4.292 4.320 0.001 0.000 0.219 68 A C 1.944 179.251 177.584 -0.462 0.000 1.163 68 A CA 1.283 53.135 52.037 -0.309 0.000 0.646 68 A CB -0.801 18.085 19.000 -0.190 0.000 0.806 68 A HN 1.006 nan 8.150 nan 0.000 0.448 69 G N -2.436 105.705 108.800 -1.098 0.000 3.383 69 G HA2 0.174 4.135 3.960 0.001 0.000 0.251 69 G HA3 0.174 4.135 3.960 0.001 0.000 0.251 69 G C 0.873 175.712 174.900 -0.101 0.000 1.203 69 G CA 0.361 45.115 45.100 -0.576 0.000 0.852 69 G HN 0.529 nan 8.290 nan 0.000 0.531 70 Y N 1.721 121.969 120.300 -0.086 0.000 2.097 70 Y HA -0.125 4.426 4.550 0.001 0.000 0.282 70 Y C 2.759 178.718 175.900 0.098 0.000 1.152 70 Y CA 2.094 60.277 58.100 0.139 0.000 1.136 70 Y CB -0.103 38.420 38.460 0.104 0.000 0.975 70 Y HN 0.255 nan 8.280 nan 0.000 0.498 71 A N 0.368 123.185 122.820 -0.006 0.000 1.892 71 A HA -0.266 4.054 4.320 0.001 0.000 0.218 71 A C 1.900 179.424 177.584 -0.100 0.000 1.188 71 A CA 2.211 54.200 52.037 -0.080 0.000 0.631 71 A CB -0.818 18.211 19.000 0.049 0.000 0.822 71 A HN 0.642 nan 8.150 nan 0.000 0.447 72 E N -1.168 119.009 120.200 -0.039 0.000 2.077 72 E HA -0.180 4.171 4.350 0.001 0.000 0.193 72 E C 1.885 178.469 176.600 -0.026 0.000 0.989 72 E CA 1.549 57.937 56.400 -0.021 0.000 0.800 72 E CB -0.514 29.181 29.700 -0.007 0.000 0.746 72 E HN 0.888 nan 8.360 nan 0.000 0.452 73 H N 0.331 119.325 119.070 -0.128 0.000 2.357 73 H HA -0.013 4.543 4.556 0.001 0.000 0.301 73 H C 2.015 177.092 175.328 -0.419 0.000 1.082 73 H CA 1.551 57.478 56.048 -0.202 0.000 1.342 73 H CB 0.238 29.951 29.762 -0.083 0.000 1.389 73 H HN -0.017 nan 8.280 nan 0.000 0.511 74 K N 0.540 120.763 120.400 -0.296 0.000 2.097 74 K HA -0.207 4.114 4.320 0.001 0.000 0.206 74 K C 2.216 178.754 176.600 -0.103 0.000 1.049 74 K CA 1.739 57.840 56.287 -0.310 0.000 0.933 74 K CB 0.032 32.226 32.500 -0.510 0.000 0.717 74 K HN 0.071 nan 8.250 nan 0.000 0.442 75 K N 0.918 121.272 120.400 -0.077 0.000 2.057 75 K HA -0.057 4.264 4.320 0.001 0.000 0.207 75 K C 1.710 178.349 176.600 0.066 0.000 1.049 75 K CA 1.727 58.018 56.287 0.007 0.000 0.931 75 K CB -0.577 31.926 32.500 0.005 0.000 0.714 75 K HN 0.182 nan 8.250 nan 0.000 0.440 76 A N 0.386 123.243 122.820 0.060 0.000 1.902 76 A HA -0.177 4.144 4.320 0.001 0.000 0.217 76 A C 2.067 179.805 177.584 0.257 0.000 1.181 76 A CA 1.809 53.959 52.037 0.187 0.000 0.623 76 A CB -1.016 18.076 19.000 0.154 0.000 0.818 76 A HN 0.641 nan 8.150 nan 0.000 0.443 77 H N -0.690 118.343 119.070 -0.061 0.000 2.321 77 H HA -0.131 4.426 4.556 0.001 0.000 0.300 77 H C 1.675 177.031 175.328 0.046 0.000 1.087 77 H CA 0.925 56.739 56.048 -0.390 0.000 1.319 77 H CB 0.026 29.423 29.762 -0.607 0.000 1.379 77 H HN 0.418 nan 8.280 nan 0.000 0.501 78 D N 0.451 120.983 120.400 0.220 0.000 2.123 78 D HA -0.137 4.504 4.640 0.001 0.000 0.196 78 D C 1.706 178.117 176.300 0.184 0.000 0.992 78 D CA 1.078 55.192 54.000 0.190 0.000 0.833 78 D CB -0.388 40.483 40.800 0.118 0.000 0.954 78 D HN 0.389 nan 8.370 nan 0.000 0.455 79 D N -0.330 120.179 120.400 0.182 0.000 2.117 79 D HA -0.145 4.496 4.640 0.001 0.000 0.197 79 D C 1.832 178.228 176.300 0.159 0.000 0.987 79 D CA 0.468 54.578 54.000 0.183 0.000 0.829 79 D CB -0.495 40.432 40.800 0.212 0.000 0.961 79 D HN 0.193 nan 8.370 nan 0.000 0.460 80 F N 1.272 121.166 119.950 -0.093 0.000 2.186 80 F HA -0.116 4.411 4.527 0.001 0.000 0.299 80 F C 2.100 177.834 175.800 -0.110 0.000 1.090 80 F CA 0.667 58.454 58.000 -0.355 0.000 1.307 80 F CB -0.054 38.323 39.000 -1.038 0.000 1.019 80 F HN -0.165 nan 8.300 nan 0.000 0.489 81 I N 0.104 120.730 120.570 0.094 0.000 2.208 81 I HA -0.337 3.834 4.170 0.001 0.000 0.245 81 I C 2.420 178.482 176.117 -0.092 0.000 1.097 81 I CA 1.826 63.116 61.300 -0.017 0.000 1.363 81 I CB -1.602 36.486 38.000 0.147 0.000 1.051 81 I HN 0.242 nan 8.210 nan 0.000 0.413 82 H N 2.016 121.038 119.070 -0.081 0.000 2.352 82 H HA -0.144 4.413 4.556 0.001 0.000 0.299 82 H C 2.084 177.339 175.328 -0.122 0.000 1.097 82 H CA 1.728 57.732 56.048 -0.073 0.000 1.311 82 H CB 0.183 29.928 29.762 -0.029 0.000 1.377 82 H HN 0.099 nan 8.280 nan 0.000 0.504 83 K N 0.281 120.521 120.400 -0.266 0.000 2.057 83 K HA -0.084 4.236 4.320 0.001 0.000 0.207 83 K C 2.463 178.897 176.600 -0.276 0.000 1.049 83 K CA 1.054 57.155 56.287 -0.311 0.000 0.931 83 K CB -0.570 31.749 32.500 -0.302 0.000 0.714 83 K HN 0.382 nan 8.250 nan 0.000 0.440 84 L N 1.263 122.238 121.223 -0.414 0.000 2.141 84 L HA -0.137 4.204 4.340 0.001 0.000 0.209 84 L C 1.522 178.276 176.870 -0.193 0.000 1.094 84 L CA 0.917 55.559 54.840 -0.330 0.000 0.763 84 L CB -0.377 41.377 42.059 -0.509 0.000 0.908 84 L HN 0.069 nan 8.230 nan 0.000 0.437 85 D N -0.556 119.713 120.400 -0.219 0.000 2.348 85 D HA -0.068 4.573 4.640 0.001 0.000 0.216 85 D C 1.300 177.498 176.300 -0.170 0.000 0.970 85 D CA 1.181 55.081 54.000 -0.166 0.000 0.889 85 D CB 0.144 40.869 40.800 -0.126 0.000 0.912 85 D HN 0.348 nan 8.370 nan 0.000 0.524 86 T N -3.046 111.377 114.554 -0.219 0.000 3.584 86 T HA 0.037 4.388 4.350 0.001 0.000 0.259 86 T C -0.037 174.615 174.700 -0.080 0.000 1.009 86 T CA -0.830 61.163 62.100 -0.179 0.000 1.103 86 T CB -0.672 68.010 68.868 -0.311 0.000 1.099 86 T HN 0.128 nan 8.240 nan 0.000 0.539 87 W N 3.782 124.952 121.300 -0.216 0.000 2.343 87 W HA 0.097 4.758 4.660 0.001 0.000 0.337 87 W C -0.418 176.016 176.519 -0.141 0.000 1.320 87 W CA 0.346 57.581 57.345 -0.185 0.000 1.290 87 W CB 0.703 30.071 29.460 -0.153 0.000 1.206 87 W HN 0.628 nan 8.180 nan 0.000 0.565 88 D N 2.621 122.548 120.400 -0.789 0.000 2.431 88 D HA 0.143 4.784 4.640 0.001 0.000 0.213 88 D C 1.400 177.131 176.300 -0.947 0.000 1.130 88 D CA 0.296 53.879 54.000 -0.695 0.000 0.834 88 D CB 0.036 40.562 40.800 -0.455 0.000 0.985 88 D HN 0.665 nan 8.370 nan 0.000 0.504 89 G N 0.886 108.623 108.800 -1.771 0.000 2.148 89 G HA2 -0.279 3.682 3.960 0.001 0.000 0.254 89 G HA3 -0.279 3.682 3.960 0.001 0.000 0.254 89 G C -0.174 174.301 174.900 -0.708 0.000 0.981 89 G CA 0.149 44.579 45.100 -1.116 0.000 0.670 89 G HN 0.489 nan 8.290 nan 0.000 0.528 90 D N 0.779 120.664 120.400 -0.858 0.000 2.483 90 D HA 0.452 5.093 4.640 0.001 0.000 0.220 90 D C 1.659 177.963 176.300 0.007 0.000 1.173 90 D CA -0.079 53.739 54.000 -0.305 0.000 0.964 90 D CB 0.610 41.267 40.800 -0.239 0.000 1.046 90 D HN 0.061 nan 8.370 nan 0.000 0.517 91 V N 2.718 122.704 119.914 0.120 0.000 2.626 91 V HA -0.171 3.950 4.120 0.001 0.000 0.252 91 V C 2.410 178.590 176.094 0.143 0.000 1.067 91 V CA 1.495 63.943 62.300 0.247 0.000 1.081 91 V CB -0.446 31.489 31.823 0.186 0.000 0.686 91 V HN 0.491 nan 8.190 nan 0.000 0.468 92 T N -0.847 113.773 114.554 0.110 0.000 2.737 92 T HA -0.206 4.144 4.350 0.001 0.000 0.265 92 T C 1.724 176.506 174.700 0.136 0.000 1.038 92 T CA 1.969 64.119 62.100 0.085 0.000 1.144 92 T CB -0.319 68.591 68.868 0.070 0.000 0.866 92 T HN 0.601 nan 8.240 nan 0.000 0.434 93 Y N 2.126 122.485 120.300 0.099 0.000 2.081 93 Y HA -0.194 4.357 4.550 0.001 0.000 0.280 93 Y C 2.497 178.563 175.900 0.277 0.000 1.163 93 Y CA 1.448 59.651 58.100 0.171 0.000 1.135 93 Y CB -0.738 37.809 38.460 0.145 0.000 0.970 93 Y HN 0.185 nan 8.280 nan 0.000 0.498 94 A N 0.495 123.560 122.820 0.407 0.000 1.883 94 A HA -0.252 4.069 4.320 0.001 0.000 0.217 94 A C 2.202 179.888 177.584 0.170 0.000 1.186 94 A CA 2.231 54.530 52.037 0.436 0.000 0.624 94 A CB -0.695 18.600 19.000 0.492 0.000 0.822 94 A HN 0.580 nan 8.150 nan 0.000 0.444 95 K N -0.640 119.757 120.400 -0.005 0.000 2.063 95 K HA -0.196 4.124 4.320 0.001 0.000 0.208 95 K C 1.937 178.565 176.600 0.048 0.000 1.048 95 K CA 1.811 57.976 56.287 -0.203 0.000 0.928 95 K CB -0.311 31.919 32.500 -0.451 0.000 0.713 95 K HN 0.564 nan 8.250 nan 0.000 0.442 96 N N -0.248 118.464 118.700 0.021 0.000 2.106 96 N HA -0.161 4.580 4.740 0.001 0.000 0.188 96 N C 1.389 176.866 175.510 -0.055 0.000 1.029 96 N CA 1.049 54.106 53.050 0.011 0.000 0.848 96 N CB -0.113 38.356 38.487 -0.030 0.000 1.007 96 N HN 0.269 nan 8.380 nan 0.000 0.423 97 W N 1.157 122.283 121.300 -0.291 0.000 2.317 97 W HA -0.182 4.479 4.660 0.001 0.000 0.318 97 W C 2.003 178.372 176.519 -0.249 0.000 1.227 97 W CA 1.165 58.306 57.345 -0.339 0.000 1.269 97 W CB -0.610 28.565 29.460 -0.476 0.000 1.155 97 W HN 0.108 nan 8.180 nan 0.000 0.484 98 L N 0.103 121.303 121.223 -0.040 0.000 1.994 98 L HA -0.184 4.157 4.340 0.001 0.000 0.208 98 L C 2.377 179.089 176.870 -0.263 0.000 1.071 98 L CA 2.154 56.876 54.840 -0.197 0.000 0.745 98 L CB -1.426 40.497 42.059 -0.227 0.000 0.892 98 L HN -0.041 nan 8.230 nan 0.000 0.431 99 V N 0.220 120.078 119.914 -0.094 0.000 2.282 99 V HA -0.376 3.744 4.120 0.001 0.000 0.249 99 V C 2.424 178.480 176.094 -0.063 0.000 1.057 99 V CA 2.287 64.649 62.300 0.103 0.000 1.032 99 V CB -0.915 31.076 31.823 0.279 0.000 0.645 99 V HN 0.565 nan 8.190 nan 0.000 0.447 100 N N -0.852 117.770 118.700 -0.130 0.000 2.084 100 N HA -0.200 4.540 4.740 0.001 0.000 0.190 100 N C 1.834 177.108 175.510 -0.395 0.000 1.030 100 N CA 1.758 54.697 53.050 -0.184 0.000 0.849 100 N CB -0.312 38.055 38.487 -0.200 0.000 1.012 100 N HN 0.685 nan 8.380 nan 0.000 0.423 101 H N 0.089 118.742 119.070 -0.695 0.000 2.290 101 H HA -0.019 4.537 4.556 0.001 0.000 0.298 101 H C 1.877 176.919 175.328 -0.476 0.000 1.087 101 H CA 1.994 57.585 56.048 -0.762 0.000 1.291 101 H CB -0.307 28.645 29.762 -1.350 0.000 1.369 101 H HN 0.232 nan 8.280 nan 0.000 0.492 102 I N 0.189 120.470 120.570 -0.481 0.000 2.113 102 I HA -0.249 3.921 4.170 0.001 0.000 0.238 102 I C 2.317 177.991 176.117 -0.737 0.000 1.070 102 I CA 1.659 62.709 61.300 -0.418 0.000 1.332 102 I CB -0.265 37.601 38.000 -0.222 0.000 1.044 102 I HN 0.213 nan 8.210 nan 0.000 0.402 103 K N -0.158 119.682 120.400 -0.933 0.000 2.365 103 K HA -0.092 4.228 4.320 0.001 0.000 0.199 103 K C 1.928 177.998 176.600 -0.883 0.000 1.045 103 K CA 1.697 57.049 56.287 -1.558 0.000 0.962 103 K CB -0.046 31.346 32.500 -1.846 0.000 0.759 103 K HN 0.550 nan 8.250 nan 0.000 0.469 104 T N -2.198 112.046 114.554 -0.517 0.000 3.026 104 T HA 0.122 4.473 4.350 0.001 0.000 0.245 104 T C 1.712 176.247 174.700 -0.276 0.000 1.004 104 T CA -0.176 61.773 62.100 -0.252 0.000 1.069 104 T CB 0.187 68.986 68.868 -0.115 0.000 1.005 104 T HN -0.149 nan 8.240 nan 0.000 0.472 105 I N 1.979 122.267 120.570 -0.469 0.000 2.512 105 I HA 0.159 4.330 4.170 0.001 0.000 0.247 105 I C 2.033 177.880 176.117 -0.450 0.000 1.094 105 I CA 0.879 61.861 61.300 -0.531 0.000 1.427 105 I CB -1.112 36.365 38.000 -0.871 0.000 1.149 105 I HN 0.155 nan 8.210 nan 0.000 0.438 106 D N 1.304 121.395 120.400 -0.516 0.000 2.104 106 D HA -0.176 4.464 4.640 0.001 0.000 0.194 106 D C 2.257 178.207 176.300 -0.583 0.000 0.994 106 D CA 1.356 55.089 54.000 -0.445 0.000 0.830 106 D CB -0.456 40.329 40.800 -0.024 0.000 0.959 106 D HN 0.277 nan 8.370 nan 0.000 0.452 107 F N 0.804 120.498 119.950 -0.427 0.000 2.307 107 F HA -0.149 4.378 4.527 0.001 0.000 0.301 107 F C 2.170 177.849 175.800 -0.201 0.000 1.076 107 F CA 0.455 58.291 58.000 -0.273 0.000 1.383 107 F CB 0.050 38.943 39.000 -0.177 0.000 1.055 107 F HN -0.055 nan 8.300 nan 0.000 0.526 108 K N -0.171 120.225 120.400 -0.008 0.000 2.211 108 K HA -0.192 4.128 4.320 0.001 0.000 0.203 108 K C 1.510 178.221 176.600 0.186 0.000 1.050 108 K CA 1.450 57.799 56.287 0.104 0.000 0.945 108 K CB -0.305 32.293 32.500 0.162 0.000 0.732 108 K HN 0.458 nan 8.250 nan 0.000 0.451 109 Y N 0.268 120.631 120.300 0.105 0.000 2.544 109 Y HA 0.172 4.723 4.550 0.001 0.000 0.286 109 Y C -0.017 175.887 175.900 0.007 0.000 1.141 109 Y CA -0.600 57.399 58.100 -0.168 0.000 1.299 109 Y CB -0.762 37.299 38.460 -0.664 0.000 1.030 109 Y HN -0.257 nan 8.280 nan 0.000 0.543 110 R N 1.349 122.037 120.500 0.315 0.000 2.502 110 R HA 0.231 4.571 4.340 0.001 0.000 0.292 110 R C 1.309 177.786 176.300 0.295 0.000 0.998 110 R CA 1.097 57.449 56.100 0.420 0.000 1.056 110 R CB -0.203 30.229 30.300 0.220 0.000 0.939 110 R HN 0.735 nan 8.270 nan 0.000 0.411 111 G N 2.566 111.564 108.800 0.331 0.000 2.225 111 G HA2 -0.335 3.625 3.960 0.001 0.000 0.254 111 G HA3 -0.335 3.625 3.960 0.001 0.000 0.254 111 G C 0.665 175.682 174.900 0.195 0.000 0.988 111 G CA 0.391 45.611 45.100 0.199 0.000 0.625 111 G HN 0.610 nan 8.290 nan 0.000 0.527 112 K N -0.059 120.475 120.400 0.222 0.000 2.358 112 K HA 0.485 4.805 4.320 0.001 0.000 0.200 112 K C 1.123 177.797 176.600 0.122 0.000 1.030 112 K CA 0.717 57.119 56.287 0.192 0.000 1.097 112 K CB 0.697 33.377 32.500 0.300 0.000 0.862 112 K HN 0.738 nan 8.250 nan 0.000 0.534 113 I N 0.000 120.606 120.570 0.060 0.000 2.984 113 I HA 0.000 4.171 4.170 0.001 0.000 0.288 113 I CA 0.000 61.258 61.300 -0.071 0.000 1.566 113 I CB 0.000 37.764 38.000 -0.393 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494