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 2hmz_1_C DATA FIRST_RESID 1 DATA SEQUENCE GFPIPDPYCW DISFRTFYTI VDDEHKTLFN GILLLSQADN ADHLNELRRC DATA SEQUENCE TGKHFLNEQQ LMQASQYAGY 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 0.000 174.594 174.900 -0.510 0.000 0.946 1 G CA 0.000 44.840 45.100 -0.434 0.000 0.502 2 F N 2.152 122.069 119.950 -0.055 0.000 2.377 2 F HA 0.588 5.115 4.527 0.001 0.000 0.328 2 F C -1.255 174.543 175.800 -0.003 0.000 1.094 2 F CA -2.225 55.742 58.000 -0.054 0.000 1.093 2 F CB 0.932 39.876 39.000 -0.093 0.000 1.214 2 F HN 0.200 nan 8.300 nan 0.000 0.518 3 P HA 0.102 nan 4.420 nan 0.000 0.268 3 P C -0.623 176.806 177.300 0.216 0.000 1.205 3 P CA -0.096 63.093 63.100 0.149 0.000 0.771 3 P CB 0.479 32.241 31.700 0.104 0.000 0.858 4 I N 4.386 125.081 120.570 0.208 0.000 2.312 4 I HA 0.215 4.385 4.170 0.001 0.000 0.291 4 I C -1.845 174.434 176.117 0.270 0.000 1.031 4 I CA -3.030 58.445 61.300 0.291 0.000 1.293 4 I CB -0.129 38.026 38.000 0.258 0.000 1.403 4 I HN 0.210 nan 8.210 nan 0.000 0.484 5 P HA 0.174 nan 4.420 nan 0.000 0.269 5 P C -0.775 176.645 177.300 0.199 0.000 1.209 5 P CA -0.003 63.193 63.100 0.161 0.000 0.776 5 P CB 0.697 32.413 31.700 0.028 0.000 0.876 6 D N 1.310 121.789 120.400 0.131 0.000 2.575 6 D HA 0.294 4.934 4.640 0.001 0.000 0.250 6 D C -2.026 174.323 176.300 0.082 0.000 1.279 6 D CA -1.447 52.631 54.000 0.130 0.000 0.925 6 D CB 0.582 41.451 40.800 0.115 0.000 1.261 6 D HN 0.247 nan 8.370 nan 0.000 0.567 7 P HA 0.059 nan 4.420 nan 0.000 0.272 7 P C -0.797 176.594 177.300 0.151 0.000 1.230 7 P CA -0.291 62.879 63.100 0.117 0.000 0.788 7 P CB 0.487 32.238 31.700 0.086 0.000 0.949 8 Y N 1.079 121.432 120.300 0.089 0.000 2.532 8 Y HA 0.259 4.809 4.550 0.001 0.000 0.337 8 Y C -0.313 175.696 175.900 0.183 0.000 1.274 8 Y CA -0.035 58.157 58.100 0.154 0.000 1.817 8 Y CB -0.462 38.087 38.460 0.148 0.000 1.769 8 Y HN 0.294 nan 8.280 nan 0.000 0.447 9 C N 2.539 121.776 119.300 -0.106 0.000 2.994 9 C HA 0.237 4.697 4.460 0.001 0.000 0.304 9 C C -0.531 174.082 174.990 -0.629 0.000 1.273 9 C CA -1.687 57.225 59.018 -0.177 0.000 1.537 9 C CB 0.380 28.096 27.740 -0.041 0.000 2.001 9 C HN 0.898 nan 8.230 nan 0.000 0.471 10 W N 2.740 123.433 121.300 -1.010 0.000 2.148 10 W HA 0.423 5.083 4.660 0.001 0.000 0.347 10 W C -0.120 176.033 176.519 -0.609 0.000 1.288 10 W CA 1.017 57.538 57.345 -1.374 0.000 1.252 10 W CB 0.500 29.438 29.460 -0.869 0.000 1.156 10 W HN 0.872 nan 8.180 nan 0.000 0.580 11 D N 2.982 122.834 120.400 -0.913 0.000 2.559 11 D HA 0.172 4.812 4.640 0.001 0.000 0.250 11 D C 0.746 176.345 176.300 -1.168 0.000 1.135 11 D CA -0.503 53.120 54.000 -0.629 0.000 0.955 11 D CB 0.596 41.222 40.800 -0.289 0.000 1.442 11 D HN 0.481 nan 8.370 nan 0.000 0.471 12 I N -1.408 118.763 120.570 -0.666 0.000 2.916 12 I HA -0.086 4.085 4.170 0.001 0.000 0.267 12 I C 1.475 177.325 176.117 -0.445 0.000 1.263 12 I CA 1.088 62.051 61.300 -0.560 0.000 1.471 12 I CB -0.424 37.493 38.000 -0.138 0.000 1.089 12 I HN 0.360 nan 8.210 nan 0.000 0.468 13 S N 1.194 116.637 115.700 -0.427 0.000 2.469 13 S HA -0.088 4.383 4.470 0.001 0.000 0.238 13 S C 1.456 175.764 174.600 -0.487 0.000 0.998 13 S CA 0.842 58.796 58.200 -0.410 0.000 0.957 13 S CB -1.029 61.892 63.200 -0.465 0.000 0.764 13 S HN 0.602 nan 8.310 nan 0.000 0.514 14 F N 1.653 121.304 119.950 -0.497 0.000 2.765 14 F HA 0.369 4.896 4.527 0.001 0.000 0.302 14 F C 1.383 177.203 175.800 0.034 0.000 1.111 14 F CA -0.561 57.270 58.000 -0.282 0.000 1.359 14 F CB -0.019 38.622 39.000 -0.598 0.000 1.097 14 F HN -0.085 nan 8.300 nan 0.000 0.577 15 R N 0.515 120.982 120.500 -0.055 0.000 2.585 15 R HA 0.011 4.352 4.340 0.001 0.000 0.275 15 R C 1.495 177.593 176.300 -0.337 0.000 1.018 15 R CA 0.904 56.933 56.100 -0.118 0.000 1.072 15 R CB 0.439 30.386 30.300 -0.589 0.000 0.953 15 R HN 0.200 nan 8.270 nan 0.000 0.419 16 T N -0.637 113.835 114.554 -0.137 0.000 3.014 16 T HA 0.068 4.419 4.350 0.001 0.000 0.250 16 T C 0.538 175.145 174.700 -0.155 0.000 1.060 16 T CA -0.142 61.933 62.100 -0.041 0.000 1.040 16 T CB 0.129 69.281 68.868 0.473 0.000 0.971 16 T HN 0.631 nan 8.240 nan 0.000 0.497 17 F N -0.631 119.352 119.950 0.055 0.000 2.746 17 F HA -0.141 4.386 4.527 0.001 0.000 0.315 17 F C -0.586 175.033 175.800 -0.301 0.000 0.666 17 F CA -0.312 57.614 58.000 -0.123 0.000 1.381 17 F CB -2.771 36.090 39.000 -0.232 0.000 1.739 17 F HN 0.346 nan 8.300 nan 0.000 0.322 18 Y N 0.335 120.718 120.300 0.139 0.000 2.491 18 Y HA 0.393 4.944 4.550 0.001 0.000 0.334 18 Y C 1.581 177.506 175.900 0.042 0.000 0.969 18 Y CA -0.318 57.840 58.100 0.097 0.000 1.241 18 Y CB 0.963 39.480 38.460 0.094 0.000 1.105 18 Y HN 0.194 nan 8.280 nan 0.000 0.503 19 T N -0.332 114.291 114.554 0.115 0.000 2.759 19 T HA -0.216 4.135 4.350 0.001 0.000 0.269 19 T C 1.869 176.579 174.700 0.016 0.000 1.042 19 T CA 1.301 63.427 62.100 0.043 0.000 1.140 19 T CB 0.013 68.895 68.868 0.024 0.000 0.864 19 T HN 0.625 nan 8.240 nan 0.000 0.455 20 I N 1.137 121.735 120.570 0.047 0.000 2.315 20 I HA -0.072 4.099 4.170 0.001 0.000 0.248 20 I C 2.374 178.488 176.117 -0.005 0.000 1.117 20 I CA 0.992 62.300 61.300 0.013 0.000 1.404 20 I CB -0.580 37.437 38.000 0.029 0.000 1.071 20 I HN 0.202 nan 8.210 nan 0.000 0.419 21 V N 1.267 121.198 119.914 0.028 0.000 2.307 21 V HA -0.252 3.869 4.120 0.001 0.000 0.245 21 V C 2.235 178.183 176.094 -0.243 0.000 1.045 21 V CA 1.982 64.248 62.300 -0.055 0.000 1.024 21 V CB -0.767 31.092 31.823 0.060 0.000 0.651 21 V HN 0.335 nan 8.190 nan 0.000 0.449 22 D N 0.281 120.633 120.400 -0.081 0.000 2.116 22 D HA -0.185 4.455 4.640 0.001 0.000 0.193 22 D C 1.897 177.995 176.300 -0.337 0.000 0.998 22 D CA 1.600 55.546 54.000 -0.090 0.000 0.836 22 D CB -0.389 40.410 40.800 -0.001 0.000 0.951 22 D HN 0.417 nan 8.370 nan 0.000 0.449 23 D N 0.636 120.869 120.400 -0.278 0.000 2.144 23 D HA -0.108 4.533 4.640 0.001 0.000 0.199 23 D C 1.957 178.120 176.300 -0.228 0.000 0.984 23 D CA 0.670 54.496 54.000 -0.291 0.000 0.834 23 D CB -0.214 40.474 40.800 -0.186 0.000 0.955 23 D HN 0.423 nan 8.370 nan 0.000 0.465 24 E N -0.232 119.861 120.200 -0.178 0.000 2.072 24 E HA -0.150 4.201 4.350 0.001 0.000 0.191 24 E C 1.947 178.443 176.600 -0.174 0.000 0.985 24 E CA 0.652 56.964 56.400 -0.147 0.000 0.801 24 E CB -0.211 29.456 29.700 -0.055 0.000 0.750 24 E HN 0.567 nan 8.360 nan 0.000 0.452 25 H N 0.673 119.594 119.070 -0.250 0.000 2.387 25 H HA -0.075 4.482 4.556 0.001 0.000 0.299 25 H C 2.015 177.356 175.328 0.021 0.000 1.099 25 H CA 0.908 56.902 56.048 -0.090 0.000 1.315 25 H CB 0.150 30.038 29.762 0.210 0.000 1.380 25 H HN 0.000 nan 8.280 nan 0.000 0.513 26 K N -0.017 120.290 120.400 -0.156 0.000 2.103 26 K HA -0.142 4.179 4.320 0.001 0.000 0.207 26 K C 2.470 179.068 176.600 -0.003 0.000 1.048 26 K CA 1.815 57.981 56.287 -0.202 0.000 0.930 26 K CB -0.121 32.104 32.500 -0.459 0.000 0.716 26 K HN 0.412 nan 8.250 nan 0.000 0.444 27 T N -0.426 114.106 114.554 -0.036 0.000 2.915 27 T HA -0.043 4.307 4.350 0.001 0.000 0.269 27 T C 1.831 176.540 174.700 0.015 0.000 1.071 27 T CA 0.759 62.849 62.100 -0.017 0.000 1.132 27 T CB -0.242 68.601 68.868 -0.042 0.000 0.878 27 T HN 0.073 nan 8.240 nan 0.000 0.479 28 L N -1.296 119.945 121.223 0.031 0.000 2.095 28 L HA 0.169 4.510 4.340 0.001 0.000 0.204 28 L C 2.555 179.432 176.870 0.012 0.000 1.080 28 L CA 1.010 55.848 54.840 -0.004 0.000 0.759 28 L CB -0.766 41.267 42.059 -0.044 0.000 0.914 28 L HN 0.146 nan 8.230 nan 0.000 0.439 29 F N 1.175 121.123 119.950 -0.003 0.000 2.069 29 F HA -0.269 4.259 4.527 0.001 0.000 0.298 29 F C 2.533 178.383 175.800 0.083 0.000 1.113 29 F CA 2.179 60.175 58.000 -0.007 0.000 1.214 29 F CB -0.662 38.223 39.000 -0.191 0.000 0.978 29 F HN 0.190 nan 8.300 nan 0.000 0.474 30 N N 0.124 118.944 118.700 0.199 0.000 2.069 30 N HA -0.137 4.603 4.740 0.001 0.000 0.191 30 N C 2.112 177.648 175.510 0.044 0.000 1.031 30 N CA 1.694 54.804 53.050 0.099 0.000 0.852 30 N CB -0.740 37.768 38.487 0.036 0.000 1.018 30 N HN 0.209 nan 8.380 nan 0.000 0.423 31 G N 0.501 109.311 108.800 0.016 0.000 2.440 31 G HA2 -0.214 3.747 3.960 0.001 0.000 0.218 31 G HA3 -0.214 3.747 3.960 0.001 0.000 0.218 31 G C 1.577 176.451 174.900 -0.043 0.000 1.154 31 G CA 1.046 46.120 45.100 -0.044 0.000 0.767 31 G HN 0.390 nan 8.290 nan 0.000 0.552 32 I N 0.026 120.617 120.570 0.034 0.000 2.202 32 I HA -0.092 4.079 4.170 0.001 0.000 0.242 32 I C 2.589 178.729 176.117 0.038 0.000 1.091 32 I CA 0.577 61.895 61.300 0.030 0.000 1.368 32 I CB -0.250 37.786 38.000 0.061 0.000 1.058 32 I HN 0.186 nan 8.210 nan 0.000 0.410 33 L N 0.856 122.168 121.223 0.149 0.000 2.013 33 L HA -0.250 4.091 4.340 0.001 0.000 0.212 33 L C 2.371 179.236 176.870 -0.008 0.000 1.073 33 L CA 1.924 56.835 54.840 0.118 0.000 0.753 33 L CB -0.412 41.750 42.059 0.171 0.000 0.890 33 L HN 0.139 nan 8.230 nan 0.000 0.432 34 L N -1.226 119.928 121.223 -0.115 0.000 1.989 34 L HA -0.276 4.064 4.340 0.001 0.000 0.211 34 L C 2.574 179.330 176.870 -0.190 0.000 1.071 34 L CA 1.639 56.255 54.840 -0.372 0.000 0.749 34 L CB -0.699 40.949 42.059 -0.685 0.000 0.890 34 L HN 0.321 nan 8.230 nan 0.000 0.431 35 L N -0.189 120.997 121.223 -0.063 0.000 2.079 35 L HA -0.222 4.119 4.340 0.001 0.000 0.210 35 L C 2.887 179.828 176.870 0.118 0.000 1.081 35 L CA 1.599 56.490 54.840 0.084 0.000 0.752 35 L CB -0.575 41.497 42.059 0.022 0.000 0.896 35 L HN 0.448 nan 8.230 nan 0.000 0.433 36 S N -0.985 114.754 115.700 0.065 0.000 2.442 36 S HA -0.216 4.254 4.470 0.001 0.000 0.236 36 S C 1.764 176.408 174.600 0.074 0.000 1.007 36 S CA 1.020 59.257 58.200 0.062 0.000 0.965 36 S CB -0.130 63.082 63.200 0.020 0.000 0.773 36 S HN 0.534 nan 8.310 nan 0.000 0.504 37 Q N 0.551 120.399 119.800 0.079 0.000 2.297 37 Q HA 0.476 4.816 4.340 0.001 0.000 0.203 37 Q C 0.409 176.493 176.000 0.140 0.000 0.931 37 Q CA 0.789 56.649 55.803 0.095 0.000 0.885 37 Q CB 0.351 29.137 28.738 0.079 0.000 0.991 37 Q HN 0.664 nan 8.270 nan 0.000 0.498 38 A N 1.372 124.319 122.820 0.212 0.000 2.550 38 A HA 0.192 4.513 4.320 0.001 0.000 0.282 38 A C -1.811 175.908 177.584 0.226 0.000 1.071 38 A CA -0.744 51.408 52.037 0.192 0.000 0.838 38 A CB 0.934 20.009 19.000 0.125 0.000 1.361 38 A HN 0.006 nan 8.150 nan 0.000 0.408 39 D N 3.128 123.623 120.400 0.158 0.000 2.402 39 D HA 0.256 4.897 4.640 0.001 0.000 0.235 39 D C 0.222 176.589 176.300 0.113 0.000 1.226 39 D CA 0.499 54.615 54.000 0.194 0.000 0.918 39 D CB -0.033 40.926 40.800 0.265 0.000 1.043 39 D HN 0.708 nan 8.370 nan 0.000 0.506 40 N N 0.861 119.583 118.700 0.037 0.000 3.102 40 N HA 0.488 5.229 4.740 0.001 0.000 0.299 40 N C 0.446 175.923 175.510 -0.055 0.000 1.482 40 N CA -0.925 52.099 53.050 -0.042 0.000 0.785 40 N CB 0.928 39.330 38.487 -0.142 0.000 1.680 40 N HN 0.058 nan 8.380 nan 0.000 0.594 41 A N 0.101 122.883 122.820 -0.064 0.000 1.898 41 A HA -0.147 4.173 4.320 0.001 0.000 0.216 41 A C 1.616 179.156 177.584 -0.073 0.000 1.181 41 A CA 1.476 53.475 52.037 -0.062 0.000 0.620 41 A CB -0.785 18.186 19.000 -0.048 0.000 0.819 41 A HN 0.786 nan 8.150 nan 0.000 0.442 42 D N -0.858 119.483 120.400 -0.097 0.000 2.104 42 D HA -0.181 4.460 4.640 0.001 0.000 0.194 42 D C 1.677 178.000 176.300 0.038 0.000 0.994 42 D CA 1.688 55.654 54.000 -0.057 0.000 0.830 42 D CB -0.308 40.429 40.800 -0.105 0.000 0.959 42 D HN 0.746 nan 8.370 nan 0.000 0.452 43 H N -0.204 118.825 119.070 -0.069 0.000 2.357 43 H HA -0.093 4.464 4.556 0.001 0.000 0.301 43 H C 2.189 177.423 175.328 -0.157 0.000 1.082 43 H CA 0.235 56.230 56.048 -0.089 0.000 1.342 43 H CB 0.137 29.860 29.762 -0.065 0.000 1.389 43 H HN 0.041 nan 8.280 nan 0.000 0.511 44 L N 1.293 122.467 121.223 -0.081 0.000 2.056 44 L HA -0.148 4.192 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 1.613 56.297 54.840 -0.259 0.000 0.749 44 L CB -0.494 41.350 42.059 -0.358 0.000 0.901 44 L HN 0.200 nan 8.230 nan 0.000 0.433 45 N N -0.861 117.770 118.700 -0.115 0.000 2.104 45 N HA -0.255 4.485 4.740 0.001 0.000 0.190 45 N C 1.717 177.176 175.510 -0.085 0.000 1.024 45 N CA 1.178 54.173 53.050 -0.092 0.000 0.853 45 N CB -0.085 38.367 38.487 -0.058 0.000 1.008 45 N HN 0.364 nan 8.380 nan 0.000 0.424 46 E N 1.112 121.276 120.200 -0.061 0.000 2.051 46 E HA -0.144 4.207 4.350 0.001 0.000 0.192 46 E C 1.818 178.367 176.600 -0.085 0.000 0.991 46 E CA 0.699 57.067 56.400 -0.053 0.000 0.799 46 E CB -0.224 29.462 29.700 -0.024 0.000 0.748 46 E HN 0.215 nan 8.360 nan 0.000 0.449 47 L N 0.444 121.595 121.223 -0.120 0.000 2.056 47 L HA -0.078 4.263 4.340 0.001 0.000 0.207 47 L C 2.321 179.093 176.870 -0.164 0.000 1.078 47 L CA 1.773 56.528 54.840 -0.142 0.000 0.749 47 L CB -0.565 41.376 42.059 -0.196 0.000 0.901 47 L HN 0.016 nan 8.230 nan 0.000 0.433 48 R N 0.054 120.440 120.500 -0.189 0.000 2.073 48 R HA -0.184 4.156 4.340 0.001 0.000 0.234 48 R C 2.545 178.761 176.300 -0.140 0.000 1.134 48 R CA 2.067 58.055 56.100 -0.187 0.000 0.952 48 R CB -0.626 29.566 30.300 -0.180 0.000 0.850 48 R HN 0.470 nan 8.270 nan 0.000 0.433 49 R N -0.591 119.845 120.500 -0.107 0.000 2.070 49 R HA -0.139 4.201 4.340 0.001 0.000 0.233 49 R C 2.167 178.419 176.300 -0.080 0.000 1.137 49 R CA 2.091 58.144 56.100 -0.077 0.000 0.945 49 R CB -0.787 29.479 30.300 -0.057 0.000 0.845 49 R HN 0.368 nan 8.270 nan 0.000 0.430 50 C N 0.119 119.371 119.300 -0.081 0.000 2.413 50 C HA -0.081 4.380 4.460 0.001 0.000 0.276 50 C C 2.709 177.638 174.990 -0.101 0.000 1.248 50 C CA 1.407 60.385 59.018 -0.067 0.000 1.742 50 C CB -0.960 26.745 27.740 -0.058 0.000 2.017 50 C HN 0.631 nan 8.230 nan 0.000 0.481 51 T N 0.398 114.835 114.554 -0.194 0.000 2.737 51 T HA -0.029 4.321 4.350 0.001 0.000 0.265 51 T C 2.053 176.461 174.700 -0.487 0.000 1.038 51 T CA 1.730 63.574 62.100 -0.428 0.000 1.144 51 T CB -0.713 67.900 68.868 -0.425 0.000 0.866 51 T HN 0.666 nan 8.240 nan 0.000 0.434 52 G N 1.732 110.383 108.800 -0.248 0.000 2.446 52 G HA2 -0.273 3.687 3.960 0.001 0.000 0.217 52 G HA3 -0.273 3.687 3.960 0.001 0.000 0.217 52 G C 1.496 176.366 174.900 -0.050 0.000 1.168 52 G CA 1.166 46.199 45.100 -0.112 0.000 0.771 52 G HN 0.478 nan 8.290 nan 0.000 0.551 53 K N -0.029 120.345 120.400 -0.042 0.000 2.026 53 K HA -0.215 4.106 4.320 0.001 0.000 0.208 53 K C 2.262 178.883 176.600 0.035 0.000 1.048 53 K CA 1.754 58.043 56.287 0.004 0.000 0.929 53 K CB -0.400 32.103 32.500 0.005 0.000 0.713 53 K HN 0.431 nan 8.250 nan 0.000 0.439 54 H N -0.051 118.989 119.070 -0.049 0.000 2.321 54 H HA -0.132 4.425 4.556 0.001 0.000 0.300 54 H C 1.726 177.149 175.328 0.159 0.000 1.087 54 H CA 2.204 58.269 56.048 0.027 0.000 1.319 54 H CB -0.289 29.486 29.762 0.021 0.000 1.379 54 H HN 0.161 nan 8.280 nan 0.000 0.501 55 F N -0.062 119.709 119.950 -0.299 0.000 2.126 55 F HA -0.118 4.409 4.527 0.001 0.000 0.299 55 F C 2.510 178.216 175.800 -0.155 0.000 1.096 55 F CA 1.011 58.750 58.000 -0.435 0.000 1.255 55 F CB -1.280 37.467 39.000 -0.422 0.000 0.997 55 F HN 0.281 nan 8.300 nan 0.000 0.479 56 L N 0.474 121.767 121.223 0.116 0.000 2.056 56 L HA -0.169 4.172 4.340 0.001 0.000 0.207 56 L C 1.888 178.788 176.870 0.050 0.000 1.078 56 L CA 1.814 56.713 54.840 0.098 0.000 0.749 56 L CB -1.028 41.079 42.059 0.079 0.000 0.901 56 L HN 0.091 nan 8.230 nan 0.000 0.433 57 N N -0.871 117.835 118.700 0.009 0.000 2.084 57 N HA -0.241 4.500 4.740 0.001 0.000 0.190 57 N C 1.753 177.230 175.510 -0.056 0.000 1.030 57 N CA 1.366 54.409 53.050 -0.012 0.000 0.849 57 N CB -0.148 38.346 38.487 0.013 0.000 1.012 57 N HN 0.463 nan 8.380 nan 0.000 0.423 58 E N 1.048 121.181 120.200 -0.113 0.000 2.106 58 E HA -0.198 4.153 4.350 0.001 0.000 0.192 58 E C 1.845 178.378 176.600 -0.110 0.000 0.984 58 E CA 0.941 57.249 56.400 -0.152 0.000 0.806 58 E CB 0.174 29.787 29.700 -0.145 0.000 0.750 58 E HN 0.399 nan 8.360 nan 0.000 0.458 59 Q N -0.297 119.523 119.800 0.033 0.000 2.079 59 Q HA -0.173 4.167 4.340 0.001 0.000 0.200 59 Q C 2.268 178.337 176.000 0.116 0.000 0.974 59 Q CA 1.053 56.962 55.803 0.176 0.000 0.840 59 Q CB 0.084 29.000 28.738 0.296 0.000 0.898 59 Q HN 0.194 nan 8.270 nan 0.000 0.430 60 Q N 0.323 120.144 119.800 0.035 0.000 2.124 60 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 60 Q C 2.146 178.104 176.000 -0.071 0.000 0.977 60 Q CA 0.900 56.693 55.803 -0.016 0.000 0.850 60 Q CB -0.403 28.327 28.738 -0.013 0.000 0.901 60 Q HN 0.278 nan 8.270 nan 0.000 0.429 61 L N 0.334 121.485 121.223 -0.119 0.000 2.046 61 L HA -0.121 4.220 4.340 0.001 0.000 0.208 61 L C 2.180 178.919 176.870 -0.219 0.000 1.077 61 L CA 1.651 56.373 54.840 -0.197 0.000 0.747 61 L CB -0.546 41.337 42.059 -0.293 0.000 0.896 61 L HN 0.169 nan 8.230 nan 0.000 0.432 62 M N -1.458 118.014 119.600 -0.214 0.000 2.117 62 M HA -0.250 4.230 4.480 0.001 0.000 0.262 62 M C 2.238 178.518 176.300 -0.033 0.000 1.065 62 M CA 1.778 57.007 55.300 -0.120 0.000 1.114 62 M CB -0.426 32.215 32.600 0.069 0.000 1.361 62 M HN 0.351 nan 8.290 nan 0.000 0.408 63 Q N -0.090 119.643 119.800 -0.110 0.000 2.167 63 Q HA -0.088 4.253 4.340 0.001 0.000 0.202 63 Q C 2.209 178.144 176.000 -0.107 0.000 0.970 63 Q CA 1.355 57.041 55.803 -0.195 0.000 0.855 63 Q CB -0.256 28.315 28.738 -0.280 0.000 0.911 63 Q HN 0.578 nan 8.270 nan 0.000 0.438 64 A N 0.420 123.191 122.820 -0.082 0.000 2.024 64 A HA -0.122 4.199 4.320 0.001 0.000 0.220 64 A C 1.951 179.516 177.584 -0.032 0.000 1.164 64 A CA 1.488 53.492 52.037 -0.055 0.000 0.643 64 A CB -0.059 18.909 19.000 -0.053 0.000 0.806 64 A HN 0.179 nan 8.150 nan 0.000 0.451 65 S N -0.748 114.940 115.700 -0.020 0.000 2.568 65 S HA 0.197 4.667 4.470 0.001 0.000 0.232 65 S C -0.111 174.515 174.600 0.043 0.000 0.975 65 S CA -0.125 58.086 58.200 0.019 0.000 0.949 65 S CB 0.040 63.261 63.200 0.035 0.000 0.829 65 S HN 0.611 nan 8.310 nan 0.000 0.479 66 Q N 0.484 120.293 119.800 0.015 0.000 2.439 66 Q HA -0.250 4.091 4.340 0.001 0.000 0.325 66 Q C -0.474 175.579 176.000 0.087 0.000 1.372 66 Q CA 0.315 56.124 55.803 0.011 0.000 0.909 66 Q CB -1.933 26.804 28.738 -0.003 0.000 1.167 66 Q HN 0.770 nan 8.270 nan 0.000 0.418 67 Y N -0.521 119.774 120.300 -0.008 0.000 2.721 67 Y HA 0.052 4.603 4.550 0.001 0.000 0.329 67 Y C 1.405 177.361 175.900 0.094 0.000 1.211 67 Y CA 0.618 58.751 58.100 0.055 0.000 1.512 67 Y CB 0.550 39.053 38.460 0.072 0.000 1.249 67 Y HN 0.370 nan 8.280 nan 0.000 0.549 68 A N 4.373 126.994 122.820 -0.331 0.000 2.015 68 A HA -0.059 4.261 4.320 0.001 0.000 0.219 68 A C 1.974 179.280 177.584 -0.462 0.000 1.163 68 A CA 1.399 53.249 52.037 -0.312 0.000 0.646 68 A CB -0.945 17.936 19.000 -0.198 0.000 0.806 68 A HN 1.024 nan 8.150 nan 0.000 0.448 69 G N -2.517 105.628 108.800 -1.091 0.000 3.314 69 G HA2 0.150 4.111 3.960 0.001 0.000 0.238 69 G HA3 0.150 4.111 3.960 0.001 0.000 0.238 69 G C 0.913 175.760 174.900 -0.088 0.000 1.184 69 G CA 0.408 45.167 45.100 -0.568 0.000 0.806 69 G HN 0.546 nan 8.290 nan 0.000 0.536 70 Y N 1.732 121.983 120.300 -0.081 0.000 2.097 70 Y HA -0.131 4.420 4.550 0.001 0.000 0.282 70 Y C 2.772 178.728 175.900 0.094 0.000 1.152 70 Y CA 2.075 60.259 58.100 0.140 0.000 1.136 70 Y CB -0.106 38.418 38.460 0.107 0.000 0.975 70 Y HN 0.252 nan 8.280 nan 0.000 0.498 71 A N 0.334 123.173 122.820 0.030 0.000 1.908 71 A HA -0.258 4.062 4.320 0.001 0.000 0.218 71 A C 1.893 179.421 177.584 -0.093 0.000 1.181 71 A CA 2.173 54.175 52.037 -0.058 0.000 0.627 71 A CB -0.785 18.249 19.000 0.058 0.000 0.818 71 A HN 0.651 nan 8.150 nan 0.000 0.445 72 E N -1.188 118.992 120.200 -0.035 0.000 2.072 72 E HA -0.169 4.181 4.350 0.001 0.000 0.191 72 E C 1.874 178.460 176.600 -0.023 0.000 0.985 72 E CA 1.485 57.874 56.400 -0.019 0.000 0.801 72 E CB -0.509 29.188 29.700 -0.006 0.000 0.750 72 E HN 0.888 nan 8.360 nan 0.000 0.452 73 H N 0.448 119.439 119.070 -0.133 0.000 2.357 73 H HA -0.009 4.547 4.556 0.001 0.000 0.301 73 H C 2.013 177.077 175.328 -0.439 0.000 1.082 73 H CA 1.504 57.424 56.048 -0.214 0.000 1.342 73 H CB 0.247 29.949 29.762 -0.099 0.000 1.389 73 H HN -0.021 nan 8.280 nan 0.000 0.511 74 K N 0.545 120.759 120.400 -0.310 0.000 2.097 74 K HA -0.206 4.114 4.320 0.001 0.000 0.206 74 K C 2.208 178.738 176.600 -0.117 0.000 1.049 74 K CA 1.731 57.819 56.287 -0.331 0.000 0.933 74 K CB 0.038 32.231 32.500 -0.511 0.000 0.717 74 K HN 0.086 nan 8.250 nan 0.000 0.442 75 K N 0.872 121.222 120.400 -0.084 0.000 2.057 75 K HA -0.043 4.277 4.320 0.001 0.000 0.206 75 K C 1.726 178.362 176.600 0.060 0.000 1.050 75 K CA 1.670 57.959 56.287 0.004 0.000 0.935 75 K CB -0.545 31.958 32.500 0.004 0.000 0.715 75 K HN 0.166 nan 8.250 nan 0.000 0.439 76 A N 0.539 123.395 122.820 0.061 0.000 1.908 76 A HA -0.193 4.128 4.320 0.001 0.000 0.218 76 A C 2.071 179.803 177.584 0.248 0.000 1.181 76 A CA 1.867 54.020 52.037 0.193 0.000 0.627 76 A CB -1.083 18.019 19.000 0.170 0.000 0.818 76 A HN 0.642 nan 8.150 nan 0.000 0.445 77 H N -0.651 118.362 119.070 -0.096 0.000 2.290 77 H HA -0.140 4.417 4.556 0.001 0.000 0.298 77 H C 1.716 177.029 175.328 -0.024 0.000 1.087 77 H CA 0.954 56.709 56.048 -0.487 0.000 1.291 77 H CB -0.018 29.326 29.762 -0.698 0.000 1.369 77 H HN 0.420 nan 8.280 nan 0.000 0.492 78 D N 0.436 120.946 120.400 0.184 0.000 2.149 78 D HA -0.137 4.504 4.640 0.001 0.000 0.198 78 D C 1.694 178.101 176.300 0.178 0.000 0.990 78 D CA 1.104 55.208 54.000 0.173 0.000 0.839 78 D CB -0.393 40.472 40.800 0.109 0.000 0.948 78 D HN 0.397 nan 8.370 nan 0.000 0.460 79 D N -0.398 120.108 120.400 0.178 0.000 2.097 79 D HA -0.138 4.503 4.640 0.001 0.000 0.195 79 D C 1.811 178.211 176.300 0.166 0.000 0.989 79 D CA 0.463 54.575 54.000 0.186 0.000 0.827 79 D CB -0.500 40.431 40.800 0.218 0.000 0.966 79 D HN 0.186 nan 8.370 nan 0.000 0.456 80 F N 1.281 121.173 119.950 -0.098 0.000 2.186 80 F HA -0.104 4.423 4.527 0.001 0.000 0.299 80 F C 2.097 177.834 175.800 -0.104 0.000 1.090 80 F CA 0.637 58.424 58.000 -0.356 0.000 1.307 80 F CB -0.066 38.318 39.000 -1.027 0.000 1.019 80 F HN -0.156 nan 8.300 nan 0.000 0.489 81 I N 0.059 120.693 120.570 0.107 0.000 2.208 81 I HA -0.342 3.829 4.170 0.001 0.000 0.245 81 I C 2.423 178.488 176.117 -0.086 0.000 1.097 81 I CA 1.884 63.183 61.300 -0.001 0.000 1.363 81 I CB -1.557 36.536 38.000 0.156 0.000 1.051 81 I HN 0.247 nan 8.210 nan 0.000 0.413 82 H N 1.813 120.840 119.070 -0.072 0.000 2.353 82 H HA -0.140 4.417 4.556 0.001 0.000 0.300 82 H C 2.089 177.350 175.328 -0.113 0.000 1.090 82 H CA 1.697 57.705 56.048 -0.066 0.000 1.327 82 H CB 0.190 29.938 29.762 -0.023 0.000 1.383 82 H HN 0.022 nan 8.280 nan 0.000 0.508 83 K N 0.409 120.642 120.400 -0.279 0.000 2.032 83 K HA -0.097 4.223 4.320 0.001 0.000 0.209 83 K C 2.501 178.936 176.600 -0.275 0.000 1.048 83 K CA 1.145 57.246 56.287 -0.310 0.000 0.927 83 K CB -0.741 31.584 32.500 -0.290 0.000 0.712 83 K HN 0.380 nan 8.250 nan 0.000 0.441 84 L N 1.143 122.120 121.223 -0.410 0.000 2.141 84 L HA -0.168 4.173 4.340 0.001 0.000 0.209 84 L C 1.503 178.262 176.870 -0.184 0.000 1.094 84 L CA 1.045 55.693 54.840 -0.319 0.000 0.763 84 L CB -0.394 41.374 42.059 -0.485 0.000 0.908 84 L HN 0.097 nan 8.230 nan 0.000 0.437 85 D N -0.633 119.638 120.400 -0.215 0.000 2.347 85 D HA -0.065 4.576 4.640 0.001 0.000 0.215 85 D C 1.286 177.485 176.300 -0.169 0.000 0.976 85 D CA 1.113 55.016 54.000 -0.161 0.000 0.884 85 D CB 0.144 40.870 40.800 -0.123 0.000 0.915 85 D HN 0.356 nan 8.370 nan 0.000 0.526 86 T N -3.064 111.360 114.554 -0.218 0.000 3.584 86 T HA 0.034 4.385 4.350 0.001 0.000 0.259 86 T C 0.018 174.671 174.700 -0.079 0.000 1.009 86 T CA -0.832 61.160 62.100 -0.180 0.000 1.103 86 T CB -0.657 68.019 68.868 -0.321 0.000 1.099 86 T HN 0.130 nan 8.240 nan 0.000 0.539 87 W N 3.785 124.959 121.300 -0.211 0.000 2.343 87 W HA 0.106 4.767 4.660 0.001 0.000 0.337 87 W C -0.428 176.010 176.519 -0.136 0.000 1.320 87 W CA 0.346 57.584 57.345 -0.180 0.000 1.290 87 W CB 0.709 30.079 29.460 -0.149 0.000 1.206 87 W HN 0.604 nan 8.180 nan 0.000 0.565 88 D N 2.685 122.625 120.400 -0.766 0.000 2.431 88 D HA 0.143 4.783 4.640 0.001 0.000 0.213 88 D C 1.410 177.149 176.300 -0.936 0.000 1.130 88 D CA 0.281 53.870 54.000 -0.685 0.000 0.834 88 D CB 0.012 40.542 40.800 -0.450 0.000 0.985 88 D HN 0.677 nan 8.370 nan 0.000 0.504 89 G N 0.835 108.572 108.800 -1.772 0.000 2.162 89 G HA2 -0.281 3.680 3.960 0.001 0.000 0.260 89 G HA3 -0.281 3.680 3.960 0.001 0.000 0.260 89 G C -0.185 174.298 174.900 -0.694 0.000 0.976 89 G CA 0.173 44.646 45.100 -1.046 0.000 0.655 89 G HN 0.499 nan 8.290 nan 0.000 0.533 90 D N 0.677 120.570 120.400 -0.846 0.000 2.494 90 D HA 0.482 5.123 4.640 0.001 0.000 0.217 90 D C 1.612 177.911 176.300 -0.001 0.000 1.153 90 D CA -0.115 53.705 54.000 -0.299 0.000 0.954 90 D CB 0.755 41.423 40.800 -0.221 0.000 1.034 90 D HN 0.033 nan 8.370 nan 0.000 0.518 91 V N 2.865 122.844 119.914 0.109 0.000 2.515 91 V HA -0.183 3.937 4.120 0.001 0.000 0.250 91 V C 2.388 178.564 176.094 0.137 0.000 1.058 91 V CA 1.607 64.047 62.300 0.235 0.000 1.064 91 V CB -0.445 31.486 31.823 0.180 0.000 0.675 91 V HN 0.518 nan 8.190 nan 0.000 0.461 92 T N -0.810 113.805 114.554 0.101 0.000 2.708 92 T HA -0.246 4.105 4.350 0.001 0.000 0.266 92 T C 1.707 176.480 174.700 0.122 0.000 1.037 92 T CA 2.185 64.331 62.100 0.076 0.000 1.146 92 T CB -0.369 68.540 68.868 0.068 0.000 0.865 92 T HN 0.600 nan 8.240 nan 0.000 0.435 93 Y N 2.066 122.422 120.300 0.093 0.000 2.053 93 Y HA -0.205 4.346 4.550 0.001 0.000 0.277 93 Y C 2.547 178.607 175.900 0.267 0.000 1.159 93 Y CA 1.514 59.710 58.100 0.161 0.000 1.125 93 Y CB -0.745 37.795 38.460 0.133 0.000 0.969 93 Y HN 0.186 nan 8.280 nan 0.000 0.492 94 A N 0.463 123.500 122.820 0.362 0.000 1.883 94 A HA -0.261 4.060 4.320 0.001 0.000 0.217 94 A C 2.198 179.873 177.584 0.151 0.000 1.186 94 A CA 2.256 54.532 52.037 0.398 0.000 0.624 94 A CB -0.703 18.600 19.000 0.505 0.000 0.822 94 A HN 0.589 nan 8.150 nan 0.000 0.444 95 K N -0.628 119.764 120.400 -0.013 0.000 2.063 95 K HA -0.186 4.135 4.320 0.001 0.000 0.208 95 K C 1.883 178.497 176.600 0.024 0.000 1.048 95 K CA 1.828 57.994 56.287 -0.203 0.000 0.928 95 K CB -0.315 31.926 32.500 -0.433 0.000 0.713 95 K HN 0.563 nan 8.250 nan 0.000 0.442 96 N N -0.227 118.475 118.700 0.002 0.000 2.142 96 N HA -0.158 4.582 4.740 0.001 0.000 0.186 96 N C 1.340 176.811 175.510 -0.065 0.000 1.023 96 N CA 0.981 54.032 53.050 0.002 0.000 0.852 96 N CB -0.127 38.341 38.487 -0.032 0.000 0.998 96 N HN 0.281 nan 8.380 nan 0.000 0.424 97 W N 1.170 122.277 121.300 -0.323 0.000 2.335 97 W HA -0.140 4.520 4.660 0.001 0.000 0.311 97 W C 1.960 178.312 176.519 -0.279 0.000 1.213 97 W CA 0.979 58.101 57.345 -0.371 0.000 1.274 97 W CB -0.499 28.641 29.460 -0.532 0.000 1.148 97 W HN 0.080 nan 8.180 nan 0.000 0.498 98 L N 0.223 121.416 121.223 -0.050 0.000 1.994 98 L HA -0.192 4.149 4.340 0.001 0.000 0.208 98 L C 2.362 179.055 176.870 -0.295 0.000 1.071 98 L CA 2.181 56.900 54.840 -0.201 0.000 0.745 98 L CB -1.428 40.496 42.059 -0.226 0.000 0.892 98 L HN -0.038 nan 8.230 nan 0.000 0.431 99 V N 0.268 120.096 119.914 -0.144 0.000 2.282 99 V HA -0.368 3.753 4.120 0.001 0.000 0.249 99 V C 2.443 178.485 176.094 -0.088 0.000 1.057 99 V CA 2.249 64.582 62.300 0.056 0.000 1.032 99 V CB -0.977 30.992 31.823 0.243 0.000 0.645 99 V HN 0.649 nan 8.190 nan 0.000 0.447 100 N N -0.669 117.945 118.700 -0.142 0.000 2.142 100 N HA -0.206 4.534 4.740 0.001 0.000 0.186 100 N C 1.857 177.127 175.510 -0.399 0.000 1.023 100 N CA 1.698 54.642 53.050 -0.176 0.000 0.852 100 N CB -0.253 38.133 38.487 -0.168 0.000 0.998 100 N HN 0.663 nan 8.380 nan 0.000 0.424 101 H N -0.025 118.618 119.070 -0.712 0.000 2.319 101 H HA 0.016 4.573 4.556 0.001 0.000 0.299 101 H C 1.862 176.898 175.328 -0.486 0.000 1.092 101 H CA 2.081 57.655 56.048 -0.790 0.000 1.302 101 H CB -0.265 28.697 29.762 -1.333 0.000 1.373 101 H HN 0.269 nan 8.280 nan 0.000 0.497 102 I N 0.101 120.394 120.570 -0.462 0.000 2.202 102 I HA -0.225 3.945 4.170 0.001 0.000 0.242 102 I C 2.233 177.883 176.117 -0.779 0.000 1.091 102 I CA 1.491 62.534 61.300 -0.428 0.000 1.368 102 I CB -0.228 37.640 38.000 -0.221 0.000 1.058 102 I HN 0.207 nan 8.210 nan 0.000 0.410 103 K N -0.114 119.711 120.400 -0.959 0.000 2.366 103 K HA -0.071 4.250 4.320 0.001 0.000 0.198 103 K C 1.873 177.962 176.600 -0.851 0.000 1.044 103 K CA 1.655 57.024 56.287 -1.530 0.000 0.973 103 K CB 0.013 31.394 32.500 -1.864 0.000 0.767 103 K HN 0.527 nan 8.250 nan 0.000 0.475 104 T N -2.385 111.869 114.554 -0.500 0.000 3.019 104 T HA 0.134 4.485 4.350 0.001 0.000 0.247 104 T C 1.690 176.229 174.700 -0.268 0.000 0.992 104 T CA -0.216 61.743 62.100 -0.233 0.000 1.036 104 T CB 0.200 69.010 68.868 -0.097 0.000 1.063 104 T HN -0.155 nan 8.240 nan 0.000 0.476 105 I N 2.055 122.346 120.570 -0.465 0.000 2.499 105 I HA 0.168 4.338 4.170 0.001 0.000 0.243 105 I C 2.001 177.835 176.117 -0.471 0.000 1.085 105 I CA 0.821 61.792 61.300 -0.548 0.000 1.422 105 I CB -1.057 36.403 38.000 -0.900 0.000 1.165 105 I HN 0.141 nan 8.210 nan 0.000 0.440 106 D N 1.259 121.337 120.400 -0.536 0.000 2.123 106 D HA -0.168 4.473 4.640 0.001 0.000 0.196 106 D C 2.270 178.231 176.300 -0.565 0.000 0.992 106 D CA 1.328 55.064 54.000 -0.440 0.000 0.833 106 D CB -0.434 40.361 40.800 -0.009 0.000 0.954 106 D HN 0.284 nan 8.370 nan 0.000 0.455 107 F N 0.902 120.596 119.950 -0.426 0.000 2.307 107 F HA -0.135 4.392 4.527 0.001 0.000 0.301 107 F C 2.218 177.897 175.800 -0.202 0.000 1.076 107 F CA 0.443 58.277 58.000 -0.276 0.000 1.383 107 F CB 0.076 38.968 39.000 -0.180 0.000 1.055 107 F HN -0.067 nan 8.300 nan 0.000 0.526 108 K N -0.149 120.251 120.400 -0.000 0.000 2.211 108 K HA -0.187 4.134 4.320 0.001 0.000 0.203 108 K C 1.497 178.215 176.600 0.197 0.000 1.050 108 K CA 1.390 57.745 56.287 0.113 0.000 0.945 108 K CB -0.271 32.331 32.500 0.170 0.000 0.732 108 K HN 0.457 nan 8.250 nan 0.000 0.451 109 Y N 0.253 120.626 120.300 0.123 0.000 2.544 109 Y HA 0.174 4.725 4.550 0.001 0.000 0.286 109 Y C 0.002 175.916 175.900 0.023 0.000 1.141 109 Y CA -0.618 57.387 58.100 -0.157 0.000 1.299 109 Y CB -0.747 37.327 38.460 -0.644 0.000 1.030 109 Y HN -0.258 nan 8.280 nan 0.000 0.543 110 R N 1.403 122.098 120.500 0.326 0.000 2.502 110 R HA 0.220 4.560 4.340 0.001 0.000 0.292 110 R C 1.304 177.786 176.300 0.304 0.000 0.998 110 R CA 1.088 57.446 56.100 0.430 0.000 1.056 110 R CB -0.221 30.207 30.300 0.214 0.000 0.939 110 R HN 0.734 nan 8.270 nan 0.000 0.411 111 G N 2.486 111.489 108.800 0.338 0.000 2.199 111 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 0.678 175.698 174.900 0.200 0.000 0.982 111 G CA 0.450 45.672 45.100 0.203 0.000 0.632 111 G HN 0.615 nan 8.290 nan 0.000 0.529 112 K N -0.237 120.299 120.400 0.227 0.000 2.373 112 K HA 0.468 4.788 4.320 0.001 0.000 0.200 112 K C 1.170 177.845 176.600 0.125 0.000 1.054 112 K CA 0.716 57.120 56.287 0.195 0.000 1.065 112 K CB 0.732 33.413 32.500 0.302 0.000 0.886 112 K HN 0.725 nan 8.250 nan 0.000 0.546 113 I N 0.000 120.609 120.570 0.064 0.000 2.984 113 I HA 0.000 4.171 4.170 0.001 0.000 0.288 113 I CA 0.000 61.257 61.300 -0.071 0.000 1.566 113 I CB 0.000 37.761 38.000 -0.397 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494