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 1i4y_1_C DATA FIRST_RESID 1 DATA SEQUENCE GFPIPDPYVW DPSFRTFYSI IDDEHKTLFN GIFHLAIDDN ADNLGELRRC DATA SEQUENCE TGKHFLNEQV LMQASQYQFY DEHKKEHETF IHALDNWKGD VKWAKSWLVN DATA SEQUENCE HIKTIDFKYK 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 0.000 174.746 174.900 -0.256 0.000 0.946 1 G CA 0.000 44.927 45.100 -0.288 0.000 0.502 2 F N 3.309 123.222 119.950 -0.062 0.000 2.471 2 F HA 0.434 4.962 4.527 0.002 0.000 0.353 2 F C -1.097 174.696 175.800 -0.012 0.000 1.113 2 F CA -2.064 55.896 58.000 -0.067 0.000 1.262 2 F CB 0.167 39.100 39.000 -0.112 0.000 1.146 2 F HN -0.106 nan 8.300 nan 0.000 0.578 3 P HA 0.111 nan 4.420 nan 0.000 0.271 3 P C -0.547 176.878 177.300 0.208 0.000 1.218 3 P CA -0.108 63.080 63.100 0.147 0.000 0.780 3 P CB 0.810 32.570 31.700 0.100 0.000 0.901 4 I N 3.735 124.426 120.570 0.203 0.000 2.312 4 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 4 I C -1.936 174.346 176.117 0.276 0.000 1.031 4 I CA -2.642 58.827 61.300 0.282 0.000 1.293 4 I CB 0.069 38.213 38.000 0.241 0.000 1.403 4 I HN 0.163 nan 8.210 nan 0.000 0.484 5 P HA 0.110 nan 4.420 nan 0.000 0.265 5 P C -0.679 176.774 177.300 0.256 0.000 1.193 5 P CA 0.218 63.433 63.100 0.191 0.000 0.765 5 P CB 0.542 32.263 31.700 0.033 0.000 0.823 6 D N 2.254 122.760 120.400 0.177 0.000 2.478 6 D HA 0.228 4.868 4.640 -0.000 0.000 0.240 6 D C -2.253 174.129 176.300 0.137 0.000 1.364 6 D CA -1.699 52.411 54.000 0.182 0.000 0.987 6 D CB 0.651 41.537 40.800 0.144 0.000 1.328 6 D HN 0.190 nan 8.370 nan 0.000 0.584 7 P HA 0.081 nan 4.420 nan 0.000 0.269 7 P C -0.503 176.980 177.300 0.305 0.000 1.215 7 P CA -0.285 62.983 63.100 0.280 0.000 0.780 7 P CB 0.460 32.343 31.700 0.305 0.000 0.898 8 Y N 2.682 123.179 120.300 0.329 0.000 2.517 8 Y HA 0.262 4.813 4.550 0.002 0.000 0.341 8 Y C 0.121 176.225 175.900 0.340 0.000 1.247 8 Y CA -0.049 58.249 58.100 0.331 0.000 1.774 8 Y CB -0.455 38.183 38.460 0.297 0.000 1.641 8 Y HN 0.148 nan 8.280 nan 0.000 0.457 9 V N 1.408 121.265 119.914 -0.095 0.000 2.962 9 V HA 0.381 4.501 4.120 -0.000 0.000 0.313 9 V C -0.563 175.093 176.094 -0.730 0.000 1.099 9 V CA -1.804 60.351 62.300 -0.241 0.000 0.971 9 V CB 0.941 32.660 31.823 -0.173 0.000 1.028 9 V HN 0.621 nan 8.190 nan 0.000 0.430 10 W N 3.120 123.736 121.300 -1.140 0.000 2.148 10 W HA 0.490 5.152 4.660 0.004 0.000 0.347 10 W C -0.127 175.984 176.519 -0.681 0.000 1.288 10 W CA 1.272 57.731 57.345 -1.477 0.000 1.252 10 W CB 0.669 29.624 29.460 -0.842 0.000 1.156 10 W HN 1.021 nan 8.180 nan 0.000 0.580 11 D N 2.681 122.441 120.400 -1.067 0.000 2.602 11 D HA 0.350 4.990 4.640 -0.000 0.000 0.236 11 D C -2.412 173.094 176.300 -1.324 0.000 1.209 11 D CA -1.706 51.856 54.000 -0.731 0.000 0.831 11 D CB 1.744 42.344 40.800 -0.334 0.000 1.478 11 D HN 0.048 nan 8.370 nan 0.000 0.438 12 P HA -0.217 nan 4.420 nan 0.000 0.218 12 P C 1.225 178.247 177.300 -0.463 0.000 1.146 12 P CA 1.844 64.605 63.100 -0.566 0.000 0.820 12 P CB 0.009 31.593 31.700 -0.194 0.000 0.778 13 S N -2.213 113.231 115.700 -0.427 0.000 2.507 13 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 13 S C 1.338 175.667 174.600 -0.451 0.000 0.988 13 S CA 0.798 58.763 58.200 -0.391 0.000 0.944 13 S CB -1.456 61.485 63.200 -0.431 0.000 0.762 13 S HN 0.073 nan 8.310 nan 0.000 0.526 14 F N 1.712 121.370 119.950 -0.487 0.000 2.732 14 F HA 0.398 4.924 4.527 -0.003 0.000 0.303 14 F C 1.268 177.146 175.800 0.130 0.000 1.110 14 F CA -0.699 57.145 58.000 -0.261 0.000 1.355 14 F CB -0.052 38.614 39.000 -0.557 0.000 1.081 14 F HN 0.070 nan 8.300 nan 0.000 0.565 15 R N 1.120 121.659 120.500 0.065 0.000 2.484 15 R HA 0.004 4.344 4.340 -0.000 0.000 0.293 15 R C 1.233 177.399 176.300 -0.223 0.000 1.023 15 R CA 0.877 56.970 56.100 -0.011 0.000 1.037 15 R CB 0.555 30.610 30.300 -0.408 0.000 0.951 15 R HN 0.263 nan 8.270 nan 0.000 0.418 16 T N 1.422 115.997 114.554 0.035 0.000 3.022 16 T HA 0.114 4.464 4.350 -0.000 0.000 0.250 16 T C 0.522 175.270 174.700 0.081 0.000 1.060 16 T CA -0.043 62.144 62.100 0.144 0.000 1.013 16 T CB -0.011 69.235 68.868 0.630 0.000 0.982 16 T HN 0.709 nan 8.240 nan 0.000 0.508 17 F N -0.623 119.329 119.950 0.004 0.000 2.795 17 F HA -0.132 4.390 4.527 -0.008 0.000 0.297 17 F C -0.675 174.935 175.800 -0.316 0.000 0.699 17 F CA -0.218 57.680 58.000 -0.170 0.000 1.384 17 F CB -2.679 36.156 39.000 -0.275 0.000 1.672 17 F HN 0.321 nan 8.300 nan 0.000 0.345 18 Y N -0.263 120.141 120.300 0.173 0.000 2.388 18 Y HA 0.487 5.036 4.550 -0.002 0.000 0.328 18 Y C 1.364 177.293 175.900 0.048 0.000 0.963 18 Y CA -0.353 57.810 58.100 0.106 0.000 1.240 18 Y CB 1.482 39.996 38.460 0.090 0.000 1.118 18 Y HN -0.039 nan 8.280 nan 0.000 0.484 19 S N 3.027 118.809 115.700 0.137 0.000 2.368 19 S HA -0.251 4.219 4.470 -0.000 0.000 0.226 19 S C 2.097 176.703 174.600 0.011 0.000 1.044 19 S CA 1.902 60.132 58.200 0.049 0.000 1.062 19 S CB -0.215 63.006 63.200 0.034 0.000 0.931 19 S HN 0.849 nan 8.310 nan 0.000 0.440 20 I N 1.515 122.108 120.570 0.037 0.000 2.163 20 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 20 I C 1.791 177.897 176.117 -0.019 0.000 1.085 20 I CA 1.663 62.966 61.300 0.005 0.000 1.347 20 I CB -0.298 37.715 38.000 0.022 0.000 1.044 20 I HN 0.202 nan 8.210 nan 0.000 0.408 21 I N 1.443 122.021 120.570 0.012 0.000 2.142 21 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 21 I C 2.290 178.229 176.117 -0.297 0.000 1.078 21 I CA 1.597 62.857 61.300 -0.067 0.000 1.343 21 I CB -1.799 36.239 38.000 0.062 0.000 1.046 21 I HN 0.284 nan 8.210 nan 0.000 0.405 22 D N 0.990 121.318 120.400 -0.121 0.000 2.149 22 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 22 D C 1.760 177.819 176.300 -0.401 0.000 0.990 22 D CA 1.208 55.135 54.000 -0.123 0.000 0.839 22 D CB -0.253 40.546 40.800 -0.002 0.000 0.948 22 D HN 0.321 nan 8.370 nan 0.000 0.460 23 D N 0.672 120.886 120.400 -0.309 0.000 2.144 23 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 23 D C 1.945 178.100 176.300 -0.241 0.000 0.978 23 D CA 0.667 54.479 54.000 -0.314 0.000 0.833 23 D CB -0.181 40.502 40.800 -0.195 0.000 0.961 23 D HN 0.392 nan 8.370 nan 0.000 0.470 24 E N -0.277 119.810 120.200 -0.188 0.000 2.106 24 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 24 E C 1.934 178.434 176.600 -0.167 0.000 0.984 24 E CA 0.626 56.937 56.400 -0.148 0.000 0.806 24 E CB -0.189 29.481 29.700 -0.051 0.000 0.750 24 E HN 0.561 nan 8.360 nan 0.000 0.458 25 H N 0.735 119.651 119.070 -0.256 0.000 2.387 25 H HA -0.071 4.486 4.556 0.002 0.000 0.299 25 H C 1.970 177.336 175.328 0.062 0.000 1.099 25 H CA 0.904 56.910 56.048 -0.070 0.000 1.315 25 H CB 0.162 30.051 29.762 0.212 0.000 1.380 25 H HN 0.013 nan 8.280 nan 0.000 0.513 26 K N 0.027 120.345 120.400 -0.136 0.000 2.147 26 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 26 K C 2.408 179.020 176.600 0.021 0.000 1.049 26 K CA 1.702 57.887 56.287 -0.169 0.000 0.936 26 K CB -0.089 32.140 32.500 -0.450 0.000 0.722 26 K HN 0.408 nan 8.250 nan 0.000 0.446 27 T N -0.452 114.099 114.554 -0.005 0.000 2.951 27 T HA -0.015 4.335 4.350 -0.000 0.000 0.268 27 T C 1.872 176.618 174.700 0.077 0.000 1.073 27 T CA 0.614 62.728 62.100 0.025 0.000 1.134 27 T CB -0.201 68.662 68.868 -0.008 0.000 0.884 27 T HN 0.060 nan 8.240 nan 0.000 0.479 28 L N -1.171 120.107 121.223 0.091 0.000 2.072 28 L HA 0.151 4.490 4.340 -0.000 0.000 0.205 28 L C 2.551 179.489 176.870 0.114 0.000 1.079 28 L CA 1.171 56.047 54.840 0.062 0.000 0.752 28 L CB -0.691 41.359 42.059 -0.015 0.000 0.906 28 L HN 0.172 nan 8.230 nan 0.000 0.436 29 F N 0.863 120.842 119.950 0.049 0.000 2.134 29 F HA -0.233 4.294 4.527 0.000 0.000 0.299 29 F C 2.478 178.382 175.800 0.173 0.000 1.097 29 F CA 1.935 59.970 58.000 0.058 0.000 1.264 29 F CB -0.536 38.347 39.000 -0.196 0.000 1.001 29 F HN 0.174 nan 8.300 nan 0.000 0.479 30 N N 0.101 118.967 118.700 0.275 0.000 2.166 30 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 30 N C 2.104 177.779 175.510 0.276 0.000 1.019 30 N CA 1.440 54.605 53.050 0.192 0.000 0.856 30 N CB -0.612 37.944 38.487 0.115 0.000 0.993 30 N HN 0.203 nan 8.380 nan 0.000 0.426 31 G N 0.612 109.545 108.800 0.221 0.000 2.421 31 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 31 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 31 G C 1.535 176.536 174.900 0.168 0.000 1.171 31 G CA 0.880 46.086 45.100 0.178 0.000 0.775 31 G HN 0.365 nan 8.290 nan 0.000 0.543 32 I N -0.277 120.400 120.570 0.179 0.000 2.315 32 I HA -0.081 4.089 4.170 -0.000 0.000 0.248 32 I C 2.404 178.600 176.117 0.130 0.000 1.117 32 I CA 0.704 62.072 61.300 0.114 0.000 1.404 32 I CB -0.259 37.791 38.000 0.082 0.000 1.071 32 I HN 0.197 nan 8.210 nan 0.000 0.419 33 F N 1.724 121.739 119.950 0.107 0.000 2.091 33 F HA -0.322 4.207 4.527 0.002 0.000 0.299 33 F C 2.460 178.173 175.800 -0.144 0.000 1.103 33 F CA 2.143 60.140 58.000 -0.004 0.000 1.228 33 F CB -0.383 38.565 39.000 -0.086 0.000 0.984 33 F HN 0.107 nan 8.300 nan 0.000 0.477 34 H N -0.529 118.704 119.070 0.272 0.000 2.436 34 H HA -0.019 4.537 4.556 -0.001 0.000 0.294 34 H C 2.352 177.688 175.328 0.013 0.000 1.048 34 H CA 1.229 57.352 56.048 0.125 0.000 1.353 34 H CB -0.203 29.667 29.762 0.179 0.000 1.414 34 H HN 0.277 nan 8.280 nan 0.000 0.536 35 L N 0.246 121.529 121.223 0.100 0.000 2.079 35 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 35 L C 2.428 179.322 176.870 0.041 0.000 1.081 35 L CA 0.990 55.854 54.840 0.040 0.000 0.752 35 L CB -0.375 41.665 42.059 -0.031 0.000 0.896 35 L HN 0.389 nan 8.230 nan 0.000 0.433 36 A N -0.335 122.467 122.820 -0.029 0.000 2.015 36 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 36 A C 2.053 179.586 177.584 -0.084 0.000 1.163 36 A CA 1.161 53.158 52.037 -0.067 0.000 0.646 36 A CB -0.350 18.552 19.000 -0.163 0.000 0.806 36 A HN 0.442 nan 8.150 nan 0.000 0.448 37 I N -1.118 119.390 120.570 -0.105 0.000 2.429 37 I HA 0.016 4.186 4.170 -0.000 0.000 0.247 37 I C -0.362 175.757 176.117 0.004 0.000 1.099 37 I CA 0.559 61.818 61.300 -0.069 0.000 1.422 37 I CB 0.023 37.981 38.000 -0.070 0.000 1.112 37 I HN 0.074 nan 8.210 nan 0.000 0.430 38 D N 1.001 121.424 120.400 0.038 0.000 2.473 38 D HA 0.143 4.783 4.640 -0.000 0.000 0.253 38 D C -1.027 175.310 176.300 0.062 0.000 1.233 38 D CA -0.288 53.741 54.000 0.048 0.000 0.908 38 D CB 1.310 42.140 40.800 0.050 0.000 1.170 38 D HN -0.080 nan 8.370 nan 0.000 0.558 39 D N 2.296 122.744 120.400 0.080 0.000 2.608 39 D HA 0.058 4.697 4.640 -0.000 0.000 0.224 39 D C -0.156 176.207 176.300 0.106 0.000 1.123 39 D CA -0.135 53.944 54.000 0.131 0.000 1.030 39 D CB -0.172 40.747 40.800 0.198 0.000 1.093 39 D HN 0.438 nan 8.370 nan 0.000 0.497 40 N N -0.429 118.306 118.700 0.057 0.000 2.653 40 N HA 0.488 5.228 4.740 -0.000 0.000 0.294 40 N C 0.836 176.348 175.510 0.003 0.000 1.305 40 N CA -0.930 52.142 53.050 0.036 0.000 0.827 40 N CB 1.080 39.580 38.487 0.022 0.000 1.415 40 N HN -0.033 nan 8.380 nan 0.000 0.546 41 A N 0.321 123.139 122.820 -0.002 0.000 1.902 41 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 41 A C 1.494 179.051 177.584 -0.044 0.000 1.181 41 A CA 1.881 53.903 52.037 -0.025 0.000 0.623 41 A CB -0.852 18.139 19.000 -0.015 0.000 0.818 41 A HN 0.768 nan 8.150 nan 0.000 0.443 42 D N 0.014 120.395 120.400 -0.032 0.000 2.097 42 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 42 D C 1.720 177.992 176.300 -0.046 0.000 0.989 42 D CA 1.282 55.259 54.000 -0.037 0.000 0.827 42 D CB -0.273 40.509 40.800 -0.029 0.000 0.966 42 D HN 0.366 nan 8.370 nan 0.000 0.456 43 N N 0.073 118.750 118.700 -0.037 0.000 2.188 43 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 43 N C 1.718 177.174 175.510 -0.090 0.000 1.018 43 N CA 0.267 53.300 53.050 -0.028 0.000 0.858 43 N CB -0.300 38.199 38.487 0.019 0.000 0.989 43 N HN 0.165 nan 8.380 nan 0.000 0.426 44 L N 0.768 121.900 121.223 -0.152 0.000 2.109 44 L HA 0.122 4.462 4.340 -0.000 0.000 0.207 44 L C 1.979 178.724 176.870 -0.209 0.000 1.086 44 L CA 1.497 56.168 54.840 -0.281 0.000 0.760 44 L CB -1.041 40.809 42.059 -0.347 0.000 0.910 44 L HN 0.121 nan 8.230 nan 0.000 0.437 45 G N -1.147 107.573 108.800 -0.133 0.000 2.422 45 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 45 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 45 G C 1.473 176.320 174.900 -0.088 0.000 1.146 45 G CA 0.860 45.898 45.100 -0.102 0.000 0.769 45 G HN 0.441 nan 8.290 nan 0.000 0.547 46 E N 0.096 120.253 120.200 -0.072 0.000 2.031 46 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 46 E C 2.337 178.905 176.600 -0.054 0.000 0.994 46 E CA 0.787 57.158 56.400 -0.047 0.000 0.800 46 E CB -0.489 29.197 29.700 -0.023 0.000 0.752 46 E HN 0.263 nan 8.360 nan 0.000 0.447 47 L N 0.636 121.815 121.223 -0.074 0.000 2.046 47 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 47 L C 2.362 179.157 176.870 -0.125 0.000 1.077 47 L CA 1.913 56.702 54.840 -0.085 0.000 0.747 47 L CB -0.613 41.365 42.059 -0.134 0.000 0.896 47 L HN 0.045 nan 8.230 nan 0.000 0.432 48 R N -0.085 120.317 120.500 -0.165 0.000 2.096 48 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 48 R C 2.521 178.750 176.300 -0.119 0.000 1.127 48 R CA 1.960 57.959 56.100 -0.169 0.000 0.968 48 R CB -0.541 29.658 30.300 -0.169 0.000 0.861 48 R HN 0.492 nan 8.270 nan 0.000 0.440 49 R N -0.735 119.712 120.500 -0.088 0.000 2.061 49 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 49 R C 2.115 178.380 176.300 -0.058 0.000 1.140 49 R CA 1.971 58.034 56.100 -0.061 0.000 0.940 49 R CB -0.755 29.518 30.300 -0.044 0.000 0.839 49 R HN 0.343 nan 8.270 nan 0.000 0.429 50 C N 0.240 119.508 119.300 -0.053 0.000 2.413 50 C HA -0.074 4.386 4.460 -0.000 0.000 0.277 50 C C 2.691 177.639 174.990 -0.071 0.000 1.265 50 C CA 1.344 60.339 59.018 -0.037 0.000 1.752 50 C CB -0.933 26.795 27.740 -0.021 0.000 1.998 50 C HN 0.628 nan 8.230 nan 0.000 0.489 51 T N 0.457 114.919 114.554 -0.154 0.000 2.701 51 T HA -0.039 4.311 4.350 -0.000 0.000 0.263 51 T C 2.066 176.500 174.700 -0.444 0.000 1.040 51 T CA 1.801 63.672 62.100 -0.382 0.000 1.147 51 T CB -0.745 67.926 68.868 -0.329 0.000 0.865 51 T HN 0.661 nan 8.240 nan 0.000 0.426 52 G N 1.657 110.329 108.800 -0.212 0.000 2.440 52 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 52 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 52 G C 1.490 176.374 174.900 -0.027 0.000 1.154 52 G CA 1.364 46.414 45.100 -0.082 0.000 0.767 52 G HN 0.528 nan 8.290 nan 0.000 0.552 53 K N -0.136 120.249 120.400 -0.024 0.000 2.025 53 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 53 K C 2.285 178.917 176.600 0.052 0.000 1.049 53 K CA 1.634 57.933 56.287 0.020 0.000 0.933 53 K CB -0.429 32.083 32.500 0.019 0.000 0.714 53 K HN 0.405 nan 8.250 nan 0.000 0.438 54 H N -0.075 118.978 119.070 -0.028 0.000 2.319 54 H HA -0.145 4.410 4.556 -0.001 0.000 0.299 54 H C 1.671 177.107 175.328 0.181 0.000 1.092 54 H CA 2.252 58.328 56.048 0.046 0.000 1.302 54 H CB -0.321 29.463 29.762 0.038 0.000 1.373 54 H HN 0.198 nan 8.280 nan 0.000 0.497 55 F N -0.072 119.672 119.950 -0.344 0.000 2.126 55 F HA -0.120 4.406 4.527 -0.002 0.000 0.299 55 F C 2.511 178.214 175.800 -0.161 0.000 1.096 55 F CA 1.028 58.728 58.000 -0.500 0.000 1.255 55 F CB -1.269 37.452 39.000 -0.465 0.000 0.997 55 F HN 0.287 nan 8.300 nan 0.000 0.479 56 L N 0.554 121.858 121.223 0.134 0.000 2.027 56 L HA -0.185 4.154 4.340 -0.000 0.000 0.206 56 L C 1.894 178.807 176.870 0.071 0.000 1.074 56 L CA 1.890 56.802 54.840 0.119 0.000 0.745 56 L CB -1.083 41.032 42.059 0.093 0.000 0.898 56 L HN 0.098 nan 8.230 nan 0.000 0.433 57 N N -0.950 117.768 118.700 0.031 0.000 2.120 57 N HA -0.231 4.509 4.740 -0.000 0.000 0.188 57 N C 1.749 177.245 175.510 -0.024 0.000 1.024 57 N CA 1.247 54.304 53.050 0.011 0.000 0.852 57 N CB -0.138 38.368 38.487 0.031 0.000 1.003 57 N HN 0.472 nan 8.380 nan 0.000 0.424 58 E N 1.175 121.336 120.200 -0.065 0.000 2.077 58 E HA -0.216 4.133 4.350 -0.000 0.000 0.193 58 E C 1.873 178.450 176.600 -0.038 0.000 0.989 58 E CA 1.054 57.400 56.400 -0.090 0.000 0.800 58 E CB 0.151 29.803 29.700 -0.079 0.000 0.746 58 E HN 0.395 nan 8.360 nan 0.000 0.452 59 Q N -0.249 119.613 119.800 0.104 0.000 2.084 59 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 59 Q C 2.276 178.363 176.000 0.145 0.000 0.978 59 Q CA 1.381 57.347 55.803 0.272 0.000 0.844 59 Q CB 0.102 29.067 28.738 0.377 0.000 0.898 59 Q HN 0.179 nan 8.270 nan 0.000 0.426 60 V N 0.786 120.729 119.914 0.048 0.000 2.343 60 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 60 V C 2.096 178.147 176.094 -0.073 0.000 1.051 60 V CA 1.390 63.678 62.300 -0.019 0.000 1.036 60 V CB -0.405 31.412 31.823 -0.011 0.000 0.654 60 V HN 0.322 nan 8.190 nan 0.000 0.451 61 L N -0.731 120.427 121.223 -0.108 0.000 2.056 61 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 61 L C 2.268 179.012 176.870 -0.210 0.000 1.078 61 L CA 1.980 56.709 54.840 -0.184 0.000 0.749 61 L CB -0.478 41.410 42.059 -0.285 0.000 0.901 61 L HN 0.224 nan 8.230 nan 0.000 0.433 62 M N -1.385 118.101 119.600 -0.190 0.000 2.117 62 M HA -0.252 4.228 4.480 -0.000 0.000 0.262 62 M C 2.233 178.507 176.300 -0.044 0.000 1.065 62 M CA 1.754 57.000 55.300 -0.090 0.000 1.114 62 M CB -0.367 32.324 32.600 0.152 0.000 1.361 62 M HN 0.356 nan 8.290 nan 0.000 0.408 63 Q N -0.216 119.490 119.800 -0.157 0.000 2.224 63 Q HA -0.088 4.252 4.340 -0.000 0.000 0.203 63 Q C 2.140 178.055 176.000 -0.141 0.000 0.970 63 Q CA 1.296 56.944 55.803 -0.258 0.000 0.865 63 Q CB -0.232 28.309 28.738 -0.329 0.000 0.922 63 Q HN 0.572 nan 8.270 nan 0.000 0.445 64 A N 0.257 123.013 122.820 -0.106 0.000 2.019 64 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 64 A C 1.824 179.376 177.584 -0.054 0.000 1.164 64 A CA 1.369 53.360 52.037 -0.076 0.000 0.644 64 A CB 0.070 19.025 19.000 -0.074 0.000 0.805 64 A HN 0.162 nan 8.150 nan 0.000 0.449 65 S N -0.950 114.724 115.700 -0.043 0.000 2.749 65 S HA 0.231 4.701 4.470 -0.000 0.000 0.246 65 S C -0.128 174.478 174.600 0.010 0.000 1.023 65 S CA -0.287 57.908 58.200 -0.008 0.000 1.012 65 S CB 0.141 63.347 63.200 0.010 0.000 0.942 65 S HN 0.585 nan 8.310 nan 0.000 0.531 66 Q N 0.736 120.522 119.800 -0.023 0.000 2.435 66 Q HA -0.251 4.089 4.340 -0.000 0.000 0.312 66 Q C -0.422 175.594 176.000 0.025 0.000 1.333 66 Q CA 0.315 56.096 55.803 -0.037 0.000 0.883 66 Q CB -1.706 27.003 28.738 -0.048 0.000 1.170 66 Q HN 0.789 nan 8.270 nan 0.000 0.443 67 Y N 0.669 120.939 120.300 -0.051 0.000 2.944 67 Y HA -0.276 4.276 4.550 0.003 0.000 0.340 67 Y C 1.634 177.519 175.900 -0.024 0.000 1.275 67 Y CA 1.261 59.365 58.100 0.007 0.000 1.590 67 Y CB 0.483 39.003 38.460 0.101 0.000 1.218 67 Y HN 0.399 nan 8.280 nan 0.000 0.576 68 Q N 4.489 123.949 119.800 -0.567 0.000 2.096 68 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 68 Q C 0.285 175.693 176.000 -0.988 0.000 0.982 68 Q CA 1.722 57.026 55.803 -0.832 0.000 0.850 68 Q CB -0.141 27.922 28.738 -1.125 0.000 0.901 68 Q HN 0.813 nan 8.270 nan 0.000 0.422 69 F N -0.429 118.965 119.950 -0.927 0.000 2.916 69 F HA 0.149 4.675 4.527 -0.001 0.000 0.294 69 F C 0.870 176.538 175.800 -0.220 0.000 1.189 69 F CA -0.722 56.973 58.000 -0.509 0.000 1.369 69 F CB -0.012 38.769 39.000 -0.366 0.000 0.961 69 F HN 0.139 nan 8.300 nan 0.000 0.508 70 Y N 1.286 121.518 120.300 -0.114 0.000 2.145 70 Y HA -0.272 4.278 4.550 -0.001 0.000 0.286 70 Y C 1.982 177.969 175.900 0.145 0.000 1.145 70 Y CA 1.851 60.043 58.100 0.153 0.000 1.148 70 Y CB -0.038 38.481 38.460 0.098 0.000 0.981 70 Y HN 0.059 nan 8.280 nan 0.000 0.507 71 D N 0.134 120.560 120.400 0.044 0.000 2.104 71 D HA -0.230 4.410 4.640 -0.000 0.000 0.194 71 D C 1.938 178.220 176.300 -0.030 0.000 0.994 71 D CA 1.994 55.984 54.000 -0.016 0.000 0.830 71 D CB -0.492 40.356 40.800 0.079 0.000 0.959 71 D HN 0.740 nan 8.370 nan 0.000 0.452 72 E N -0.049 120.175 120.200 0.040 0.000 2.110 72 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 72 E C 2.012 178.621 176.600 0.015 0.000 0.988 72 E CA 1.389 57.809 56.400 0.034 0.000 0.804 72 E CB -0.717 29.009 29.700 0.043 0.000 0.745 72 E HN 0.499 nan 8.360 nan 0.000 0.458 73 H N 0.597 119.624 119.070 -0.072 0.000 2.326 73 H HA -0.004 4.552 4.556 -0.000 0.000 0.301 73 H C 2.084 177.186 175.328 -0.377 0.000 1.081 73 H CA 1.743 57.702 56.048 -0.148 0.000 1.334 73 H CB 0.180 29.923 29.762 -0.033 0.000 1.385 73 H HN 0.113 nan 8.280 nan 0.000 0.504 74 K N 0.482 120.724 120.400 -0.264 0.000 2.063 74 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 74 K C 2.574 179.134 176.600 -0.067 0.000 1.048 74 K CA 1.832 57.950 56.287 -0.282 0.000 0.928 74 K CB -0.127 32.136 32.500 -0.395 0.000 0.713 74 K HN 0.285 nan 8.250 nan 0.000 0.442 75 K N 1.353 121.737 120.400 -0.028 0.000 2.103 75 K HA -0.170 4.149 4.320 -0.000 0.000 0.207 75 K C 1.840 178.508 176.600 0.113 0.000 1.048 75 K CA 1.817 58.131 56.287 0.045 0.000 0.930 75 K CB -0.631 31.894 32.500 0.042 0.000 0.716 75 K HN 0.270 nan 8.250 nan 0.000 0.444 76 E N 0.065 120.338 120.200 0.122 0.000 2.051 76 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 76 E C 1.969 178.781 176.600 0.353 0.000 0.991 76 E CA 1.351 57.925 56.400 0.291 0.000 0.799 76 E CB -0.470 29.401 29.700 0.286 0.000 0.748 76 E HN 0.857 nan 8.360 nan 0.000 0.449 77 H N 0.684 119.755 119.070 0.001 0.000 2.319 77 H HA -0.101 4.455 4.556 -0.001 0.000 0.299 77 H C 2.172 177.514 175.328 0.023 0.000 1.092 77 H CA 1.181 56.998 56.048 -0.384 0.000 1.302 77 H CB 0.156 29.582 29.762 -0.561 0.000 1.373 77 H HN 0.247 nan 8.280 nan 0.000 0.497 78 E N -0.327 120.003 120.200 0.216 0.000 2.085 78 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 78 E C 2.572 179.294 176.600 0.203 0.000 0.994 78 E CA 1.382 57.900 56.400 0.198 0.000 0.801 78 E CB -0.211 29.571 29.700 0.136 0.000 0.743 78 E HN 0.643 nan 8.360 nan 0.000 0.453 79 T N 0.498 115.178 114.554 0.210 0.000 2.788 79 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 79 T C 1.638 176.457 174.700 0.198 0.000 1.044 79 T CA 1.142 63.375 62.100 0.222 0.000 1.139 79 T CB -0.429 nan 68.868 nan 0.000 0.867 79 T HN 0.024 nan 8.240 nan 0.000 0.454 80 F N 1.362 121.222 119.950 -0.150 0.000 2.146 80 F HA 0.043 4.570 4.527 -0.000 0.000 0.298 80 F C 2.060 177.834 175.800 -0.043 0.000 1.096 80 F CA 0.326 58.084 58.000 -0.402 0.000 1.275 80 F CB -0.111 38.242 39.000 -1.078 0.000 1.008 80 F HN 0.095 nan 8.300 nan 0.000 0.480 81 I N -0.100 120.523 120.570 0.089 0.000 2.226 81 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 81 I C 2.427 178.532 176.117 -0.020 0.000 1.100 81 I CA 1.817 63.127 61.300 0.016 0.000 1.374 81 I CB -1.694 36.404 38.000 0.165 0.000 1.057 81 I HN 0.237 nan 8.210 nan 0.000 0.413 82 H N 1.270 120.331 119.070 -0.016 0.000 2.352 82 H HA -0.106 4.450 4.556 -0.001 0.000 0.299 82 H C 2.193 177.489 175.328 -0.053 0.000 1.097 82 H CA 2.091 58.128 56.048 -0.019 0.000 1.311 82 H CB 0.154 29.921 29.762 0.009 0.000 1.377 82 H HN 0.283 nan 8.280 nan 0.000 0.504 83 A N 0.089 122.901 122.820 -0.013 0.000 1.902 83 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 83 A C 2.237 179.817 177.584 -0.007 0.000 1.181 83 A CA 1.450 53.448 52.037 -0.065 0.000 0.623 83 A CB -0.683 18.297 19.000 -0.032 0.000 0.818 83 A HN 0.396 nan 8.150 nan 0.000 0.443 84 L N 0.066 121.173 121.223 -0.192 0.000 2.131 84 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 84 L C 1.204 177.992 176.870 -0.137 0.000 1.092 84 L CA 1.809 56.497 54.840 -0.254 0.000 0.759 84 L CB -0.630 41.135 42.059 -0.490 0.000 0.903 84 L HN 0.306 nan 8.230 nan 0.000 0.435 85 D N -0.990 119.319 120.400 -0.152 0.000 2.349 85 D HA 0.033 4.672 4.640 -0.000 0.000 0.215 85 D C 0.426 176.638 176.300 -0.146 0.000 1.016 85 D CA 0.458 54.374 54.000 -0.139 0.000 0.870 85 D CB 0.067 40.780 40.800 -0.145 0.000 0.917 85 D HN 0.318 nan 8.370 nan 0.000 0.524 86 N N 0.322 118.930 118.700 -0.154 0.000 2.646 86 N HA -0.018 4.722 4.740 -0.000 0.000 0.303 86 N C -0.742 174.742 175.510 -0.044 0.000 1.921 86 N CA -0.328 52.630 53.050 -0.152 0.000 0.872 86 N CB 0.760 39.060 38.487 -0.311 0.000 1.327 86 N HN 0.217 nan 8.380 nan 0.000 0.492 87 W N 1.596 122.786 121.300 -0.184 0.000 2.264 87 W HA 0.043 4.703 4.660 0.001 0.000 0.331 87 W C 0.584 177.029 176.519 -0.123 0.000 1.364 87 W CA 0.410 57.663 57.345 -0.153 0.000 1.253 87 W CB 0.634 30.018 29.460 -0.126 0.000 1.215 87 W HN 0.217 nan 8.180 nan 0.000 0.561 88 K N 3.550 123.436 120.400 -0.856 0.000 2.402 88 K HA 0.320 4.640 4.320 -0.000 0.000 0.204 88 K C 0.919 177.018 176.600 -0.834 0.000 1.056 88 K CA 0.481 56.368 56.287 -0.668 0.000 1.069 88 K CB 0.204 32.421 32.500 -0.472 0.000 0.888 88 K HN 1.112 nan 8.250 nan 0.000 0.546 89 G N 0.860 108.715 108.800 -1.576 0.000 2.141 89 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.242 89 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.242 89 G C -0.112 174.457 174.900 -0.553 0.000 0.982 89 G CA 0.103 44.707 45.100 -0.825 0.000 0.662 89 G HN 0.495 nan 8.290 nan 0.000 0.527 90 D N 0.826 120.738 120.400 -0.813 0.000 2.558 90 D HA 0.575 5.215 4.640 -0.000 0.000 0.221 90 D C 1.881 178.243 176.300 0.103 0.000 1.143 90 D CA 0.716 54.554 54.000 -0.270 0.000 1.010 90 D CB 0.304 40.964 40.800 -0.232 0.000 1.068 90 D HN 0.673 nan 8.370 nan 0.000 0.511 91 V N 3.851 123.889 119.914 0.207 0.000 2.515 91 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 91 V C 2.276 178.478 176.094 0.179 0.000 1.058 91 V CA 1.852 64.336 62.300 0.307 0.000 1.064 91 V CB -0.524 31.412 31.823 0.187 0.000 0.675 91 V HN 0.342 nan 8.190 nan 0.000 0.461 92 K N -1.373 119.110 120.400 0.139 0.000 2.057 92 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 92 K C 1.981 178.691 176.600 0.182 0.000 1.049 92 K CA 1.948 58.300 56.287 0.109 0.000 0.931 92 K CB -0.361 32.197 32.500 0.098 0.000 0.714 92 K HN 0.774 nan 8.250 nan 0.000 0.440 93 W N 1.087 122.441 121.300 0.090 0.000 2.358 93 W HA -0.157 4.503 4.660 0.001 0.000 0.303 93 W C 1.904 178.587 176.519 0.274 0.000 1.208 93 W CA 2.186 59.626 57.345 0.158 0.000 1.274 93 W CB -0.376 29.159 29.460 0.126 0.000 1.138 93 W HN 0.168 nan 8.180 nan 0.000 0.515 94 A N 0.626 123.689 122.820 0.405 0.000 1.902 94 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 94 A C 1.966 179.571 177.584 0.035 0.000 1.181 94 A CA 2.010 54.222 52.037 0.292 0.000 0.623 94 A CB -0.758 18.584 19.000 0.570 0.000 0.818 94 A HN 0.378 nan 8.150 nan 0.000 0.443 95 K N -0.559 119.789 120.400 -0.087 0.000 2.057 95 K HA -0.123 4.196 4.320 -0.000 0.000 0.207 95 K C 2.481 179.060 176.600 -0.035 0.000 1.049 95 K CA 1.471 57.572 56.287 -0.310 0.000 0.931 95 K CB -0.213 31.994 32.500 -0.488 0.000 0.714 95 K HN 0.467 nan 8.250 nan 0.000 0.440 96 S N 0.059 115.734 115.700 -0.042 0.000 2.368 96 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 96 S C 1.669 176.192 174.600 -0.129 0.000 1.029 96 S CA 0.824 59.004 58.200 -0.034 0.000 0.988 96 S CB -0.290 62.894 63.200 -0.028 0.000 0.838 96 S HN 0.504 nan 8.310 nan 0.000 0.462 97 W N 1.492 122.501 121.300 -0.486 0.000 2.335 97 W HA -0.124 4.535 4.660 -0.002 0.000 0.311 97 W C 1.956 178.236 176.519 -0.397 0.000 1.213 97 W CA 1.510 58.522 57.345 -0.555 0.000 1.274 97 W CB -0.537 28.336 29.460 -0.979 0.000 1.148 97 W HN 0.374 nan 8.180 nan 0.000 0.498 98 L N 0.118 121.287 121.223 -0.091 0.000 1.994 98 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 98 L C 2.335 179.038 176.870 -0.279 0.000 1.071 98 L CA 2.079 56.785 54.840 -0.223 0.000 0.745 98 L CB -1.410 40.442 42.059 -0.344 0.000 0.892 98 L HN -0.055 nan 8.230 nan 0.000 0.431 99 V N 0.552 120.379 119.914 -0.145 0.000 2.282 99 V HA -0.348 3.771 4.120 -0.000 0.000 0.249 99 V C 2.379 178.422 176.094 -0.085 0.000 1.057 99 V CA 2.241 64.584 62.300 0.071 0.000 1.032 99 V CB -0.902 31.067 31.823 0.244 0.000 0.645 99 V HN 0.564 nan 8.190 nan 0.000 0.447 100 N N -0.901 117.710 118.700 -0.147 0.000 2.270 100 N HA -0.162 4.578 4.740 -0.000 0.000 0.181 100 N C 1.848 177.125 175.510 -0.387 0.000 1.016 100 N CA 1.439 54.390 53.050 -0.165 0.000 0.870 100 N CB -0.212 38.200 38.487 -0.126 0.000 0.979 100 N HN 0.680 nan 8.380 nan 0.000 0.431 101 H N 1.200 119.848 119.070 -0.703 0.000 2.363 101 H HA 0.128 4.684 4.556 -0.001 0.000 0.301 101 H C 2.101 177.157 175.328 -0.454 0.000 1.074 101 H CA 1.206 56.789 56.048 -0.776 0.000 1.354 101 H CB -0.005 28.984 29.762 -1.289 0.000 1.397 101 H HN 0.087 nan 8.280 nan 0.000 0.516 102 I N 0.178 120.527 120.570 -0.369 0.000 2.193 102 I HA -0.196 3.974 4.170 -0.000 0.000 0.240 102 I C 2.147 177.833 176.117 -0.718 0.000 1.084 102 I CA 1.298 62.395 61.300 -0.339 0.000 1.365 102 I CB -0.205 37.703 38.000 -0.153 0.000 1.064 102 I HN 0.191 nan 8.210 nan 0.000 0.410 103 K N 0.047 119.875 120.400 -0.953 0.000 2.288 103 K HA -0.098 4.222 4.320 -0.000 0.000 0.201 103 K C 1.908 178.020 176.600 -0.813 0.000 1.048 103 K CA 1.812 57.189 56.287 -1.516 0.000 0.956 103 K CB -0.053 31.279 32.500 -1.947 0.000 0.746 103 K HN 0.532 nan 8.250 nan 0.000 0.461 104 T N -2.311 111.969 114.554 -0.458 0.000 3.026 104 T HA 0.142 4.492 4.350 -0.000 0.000 0.245 104 T C 1.737 176.272 174.700 -0.274 0.000 1.004 104 T CA -0.231 61.743 62.100 -0.211 0.000 1.069 104 T CB 0.179 68.995 68.868 -0.087 0.000 1.005 104 T HN -0.144 nan 8.240 nan 0.000 0.472 105 I N 2.036 122.321 120.570 -0.474 0.000 2.556 105 I HA 0.141 4.310 4.170 -0.000 0.000 0.251 105 I C 1.946 177.743 176.117 -0.533 0.000 1.105 105 I CA 0.921 61.861 61.300 -0.599 0.000 1.436 105 I CB -0.912 36.497 38.000 -0.986 0.000 1.139 105 I HN 0.162 nan 8.210 nan 0.000 0.438 106 D N 1.079 121.158 120.400 -0.535 0.000 2.097 106 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 106 D C 2.264 178.203 176.300 -0.601 0.000 0.984 106 D CA 1.223 54.943 54.000 -0.467 0.000 0.826 106 D CB -0.393 40.412 40.800 0.008 0.000 0.973 106 D HN 0.252 nan 8.370 nan 0.000 0.460 107 F N 0.851 120.562 119.950 -0.398 0.000 2.307 107 F HA -0.169 4.358 4.527 0.000 0.000 0.301 107 F C 2.133 177.853 175.800 -0.134 0.000 1.076 107 F CA 0.256 58.129 58.000 -0.212 0.000 1.383 107 F CB 0.176 39.095 39.000 -0.134 0.000 1.055 107 F HN -0.124 nan 8.300 nan 0.000 0.526 108 K N 0.222 120.642 120.400 0.034 0.000 2.211 108 K HA -0.173 4.147 4.320 -0.000 0.000 0.203 108 K C 1.310 178.092 176.600 0.304 0.000 1.050 108 K CA 1.096 57.483 56.287 0.166 0.000 0.945 108 K CB -0.744 31.863 32.500 0.179 0.000 0.732 108 K HN 0.503 nan 8.250 nan 0.000 0.451 109 Y N 0.136 120.553 120.300 0.196 0.000 2.490 109 Y HA 0.319 4.868 4.550 -0.001 0.000 0.281 109 Y C -0.068 175.900 175.900 0.113 0.000 1.174 109 Y CA -1.138 56.901 58.100 -0.100 0.000 1.295 109 Y CB -0.864 37.181 38.460 -0.692 0.000 1.062 109 Y HN -0.284 nan 8.280 nan 0.000 0.522 110 K N 1.605 122.251 120.400 0.410 0.000 2.453 110 K HA 0.191 4.511 4.320 -0.000 0.000 0.280 110 K C 1.224 177.998 176.600 0.291 0.000 1.045 110 K CA 1.064 57.586 56.287 0.392 0.000 1.059 110 K CB -0.175 32.415 32.500 0.151 0.000 0.901 110 K HN 0.696 nan 8.250 nan 0.000 0.475 111 G N 3.072 112.055 108.800 0.305 0.000 2.184 111 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.264 111 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.264 111 G C 0.580 175.604 174.900 0.208 0.000 0.975 111 G CA 0.565 45.778 45.100 0.189 0.000 0.642 111 G HN 0.675 nan 8.290 nan 0.000 0.536 112 K N -0.436 120.117 120.400 0.255 0.000 2.373 112 K HA 0.439 4.758 4.320 -0.000 0.000 0.200 112 K C 1.202 177.874 176.600 0.120 0.000 1.054 112 K CA 0.747 57.158 56.287 0.207 0.000 1.065 112 K CB 0.662 33.351 32.500 0.316 0.000 0.886 112 K HN 0.736 nan 8.250 nan 0.000 0.546 113 I N 0.000 120.608 120.570 0.063 0.000 2.984 113 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 113 I CA 0.000 61.229 61.300 -0.118 0.000 1.566 113 I CB 0.000 37.728 38.000 -0.454 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494