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 1hmd_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 0.000 174.644 174.900 -0.427 0.000 0.946 1 G CA 0.000 44.888 45.100 -0.354 0.000 0.502 2 F N 2.090 122.006 119.950 -0.057 0.000 2.378 2 F HA 0.600 5.128 4.527 0.001 0.000 0.325 2 F C -1.225 174.570 175.800 -0.009 0.000 1.097 2 F CA -2.007 55.958 58.000 -0.059 0.000 1.079 2 F CB 0.891 39.828 39.000 -0.105 0.000 1.240 2 F HN 0.226 nan 8.300 nan 0.000 0.519 3 P HA 0.115 nan 4.420 nan 0.000 0.271 3 P C -0.678 176.746 177.300 0.207 0.000 1.216 3 P CA -0.043 63.143 63.100 0.143 0.000 0.776 3 P CB 0.562 32.318 31.700 0.094 0.000 0.881 4 I N 4.608 125.300 120.570 0.204 0.000 2.312 4 I HA 0.208 4.379 4.170 0.001 0.000 0.291 4 I C -1.816 174.457 176.117 0.260 0.000 1.031 4 I CA -2.873 58.598 61.300 0.284 0.000 1.293 4 I CB -0.152 38.003 38.000 0.258 0.000 1.403 4 I HN 0.197 nan 8.210 nan 0.000 0.484 5 P HA 0.115 nan 4.420 nan 0.000 0.267 5 P C -0.442 176.973 177.300 0.192 0.000 1.200 5 P CA 0.085 63.273 63.100 0.146 0.000 0.772 5 P CB 1.040 32.742 31.700 0.003 0.000 0.855 6 D N 2.098 122.573 120.400 0.124 0.000 2.616 6 D HA 0.198 4.839 4.640 0.001 0.000 0.238 6 D C -2.123 174.225 176.300 0.080 0.000 1.354 6 D CA -1.341 52.736 54.000 0.129 0.000 0.970 6 D CB 1.556 42.428 40.800 0.119 0.000 1.369 6 D HN 0.235 nan 8.370 nan 0.000 0.585 7 P HA 0.065 nan 4.420 nan 0.000 0.270 7 P C -0.511 176.875 177.300 0.144 0.000 1.223 7 P CA -0.238 62.931 63.100 0.115 0.000 0.785 7 P CB 0.518 32.269 31.700 0.085 0.000 0.923 8 Y N 0.870 121.223 120.300 0.089 0.000 2.517 8 Y HA 0.270 4.821 4.550 0.001 0.000 0.341 8 Y C -0.049 175.955 175.900 0.173 0.000 1.247 8 Y CA 0.070 58.259 58.100 0.149 0.000 1.774 8 Y CB -0.412 38.138 38.460 0.149 0.000 1.641 8 Y HN 0.394 nan 8.280 nan 0.000 0.457 9 C N 4.937 124.141 119.300 -0.159 0.000 2.888 9 C HA 0.275 4.735 4.460 0.001 0.000 0.308 9 C C -0.676 173.933 174.990 -0.635 0.000 1.213 9 C CA -1.319 57.569 59.018 -0.217 0.000 1.461 9 C CB 0.271 27.977 27.740 -0.057 0.000 1.934 9 C HN 0.941 nan 8.230 nan 0.000 0.474 10 W N 4.105 124.778 121.300 -1.045 0.000 2.209 10 W HA 0.406 5.066 4.660 0.001 0.000 0.344 10 W C -0.114 176.066 176.519 -0.566 0.000 1.285 10 W CA 0.997 57.563 57.345 -1.297 0.000 1.267 10 W CB 0.516 29.480 29.460 -0.827 0.000 1.167 10 W HN 0.819 nan 8.180 nan 0.000 0.574 11 D N 3.094 122.949 120.400 -0.908 0.000 2.559 11 D HA 0.172 4.813 4.640 0.001 0.000 0.250 11 D C 0.671 176.279 176.300 -1.153 0.000 1.135 11 D CA -0.504 53.123 54.000 -0.622 0.000 0.955 11 D CB 0.529 41.158 40.800 -0.286 0.000 1.442 11 D HN 0.472 nan 8.370 nan 0.000 0.471 12 I N -1.446 118.729 120.570 -0.658 0.000 2.916 12 I HA -0.067 4.104 4.170 0.001 0.000 0.267 12 I C 1.456 177.319 176.117 -0.423 0.000 1.263 12 I CA 1.082 62.060 61.300 -0.536 0.000 1.471 12 I CB -0.377 37.545 38.000 -0.131 0.000 1.089 12 I HN 0.346 nan 8.210 nan 0.000 0.468 13 S N 0.854 116.300 115.700 -0.424 0.000 2.507 13 S HA -0.023 4.447 4.470 0.001 0.000 0.235 13 S C 1.408 175.718 174.600 -0.483 0.000 0.988 13 S CA 0.620 58.578 58.200 -0.403 0.000 0.944 13 S CB -0.921 62.003 63.200 -0.461 0.000 0.762 13 S HN 0.597 nan 8.310 nan 0.000 0.526 14 F N 1.429 121.081 119.950 -0.497 0.000 2.727 14 F HA 0.403 4.931 4.527 0.001 0.000 0.302 14 F C 1.374 177.216 175.800 0.071 0.000 1.097 14 F CA -0.660 57.175 58.000 -0.275 0.000 1.330 14 F CB 0.027 38.674 39.000 -0.588 0.000 1.084 14 F HN -0.083 nan 8.300 nan 0.000 0.578 15 R N 0.684 121.187 120.500 0.004 0.000 2.537 15 R HA -0.021 4.319 4.340 0.001 0.000 0.281 15 R C 1.447 177.555 176.300 -0.320 0.000 0.988 15 R CA 1.012 57.068 56.100 -0.073 0.000 1.077 15 R CB 0.380 30.392 30.300 -0.479 0.000 0.932 15 R HN 0.219 nan 8.270 nan 0.000 0.409 16 T N -0.500 113.960 114.554 -0.157 0.000 3.001 16 T HA 0.088 4.438 4.350 0.001 0.000 0.251 16 T C 0.545 175.162 174.700 -0.137 0.000 1.040 16 T CA -0.163 61.908 62.100 -0.048 0.000 0.985 16 T CB 0.191 69.339 68.868 0.467 0.000 1.011 16 T HN 0.633 nan 8.240 nan 0.000 0.509 17 F N -0.633 119.348 119.950 0.052 0.000 2.746 17 F HA -0.135 4.393 4.527 0.001 0.000 0.315 17 F C -0.614 175.011 175.800 -0.291 0.000 0.666 17 F CA -0.309 57.612 58.000 -0.131 0.000 1.381 17 F CB -2.693 36.164 39.000 -0.238 0.000 1.739 17 F HN 0.349 nan 8.300 nan 0.000 0.322 18 Y N 0.370 120.753 120.300 0.139 0.000 2.587 18 Y HA 0.401 4.952 4.550 0.001 0.000 0.328 18 Y C 1.569 177.494 175.900 0.041 0.000 0.980 18 Y CA -0.382 57.775 58.100 0.095 0.000 1.272 18 Y CB 0.902 39.418 38.460 0.092 0.000 1.094 18 Y HN 0.191 nan 8.280 nan 0.000 0.503 19 T N -0.820 113.805 114.554 0.117 0.000 2.720 19 T HA -0.275 4.076 4.350 0.001 0.000 0.268 19 T C 1.817 176.523 174.700 0.010 0.000 1.037 19 T CA 1.668 63.792 62.100 0.041 0.000 1.144 19 T CB -0.202 68.680 68.868 0.022 0.000 0.864 19 T HN 0.713 nan 8.240 nan 0.000 0.444 20 I N 0.277 120.875 120.570 0.047 0.000 2.286 20 I HA -0.051 4.120 4.170 0.001 0.000 0.248 20 I C 2.351 178.465 176.117 -0.004 0.000 1.115 20 I CA 1.336 62.646 61.300 0.016 0.000 1.392 20 I CB -0.122 37.898 38.000 0.033 0.000 1.065 20 I HN 0.276 nan 8.210 nan 0.000 0.418 21 I N 0.720 121.308 120.570 0.030 0.000 2.202 21 I HA -0.295 3.875 4.170 0.001 0.000 0.242 21 I C 2.043 177.994 176.117 -0.277 0.000 1.091 21 I CA 1.301 62.567 61.300 -0.056 0.000 1.368 21 I CB -0.563 37.483 38.000 0.078 0.000 1.058 21 I HN 0.228 nan 8.210 nan 0.000 0.410 22 D N 1.005 121.339 120.400 -0.111 0.000 2.104 22 D HA -0.201 4.439 4.640 0.001 0.000 0.194 22 D C 1.764 177.831 176.300 -0.388 0.000 0.994 22 D CA 1.412 55.330 54.000 -0.135 0.000 0.830 22 D CB -0.455 40.315 40.800 -0.050 0.000 0.959 22 D HN 0.278 nan 8.370 nan 0.000 0.452 23 D N 0.561 120.778 120.400 -0.306 0.000 2.144 23 D HA -0.112 4.529 4.640 0.001 0.000 0.199 23 D C 1.931 178.090 176.300 -0.234 0.000 0.984 23 D CA 0.721 54.542 54.000 -0.299 0.000 0.834 23 D CB -0.196 40.491 40.800 -0.188 0.000 0.955 23 D HN 0.411 nan 8.370 nan 0.000 0.465 24 E N -0.509 119.575 120.200 -0.193 0.000 2.107 24 E HA -0.114 4.236 4.350 0.001 0.000 0.191 24 E C 1.907 178.398 176.600 -0.182 0.000 0.982 24 E CA 0.481 56.788 56.400 -0.156 0.000 0.809 24 E CB -0.112 29.556 29.700 -0.053 0.000 0.756 24 E HN 0.551 nan 8.360 nan 0.000 0.459 25 H N 0.728 119.642 119.070 -0.260 0.000 2.387 25 H HA -0.079 4.478 4.556 0.001 0.000 0.299 25 H C 1.968 177.331 175.328 0.057 0.000 1.099 25 H CA 0.956 56.954 56.048 -0.082 0.000 1.315 25 H CB 0.174 30.049 29.762 0.187 0.000 1.380 25 H HN -0.011 nan 8.280 nan 0.000 0.513 26 K N -0.045 120.299 120.400 -0.092 0.000 2.103 26 K HA -0.144 4.176 4.320 0.001 0.000 0.207 26 K C 2.442 179.055 176.600 0.023 0.000 1.048 26 K CA 1.822 58.029 56.287 -0.132 0.000 0.930 26 K CB -0.128 32.140 32.500 -0.385 0.000 0.716 26 K HN 0.424 nan 8.250 nan 0.000 0.444 27 T N -0.428 114.117 114.554 -0.016 0.000 2.951 27 T HA -0.027 4.323 4.350 0.001 0.000 0.268 27 T C 1.856 176.571 174.700 0.026 0.000 1.073 27 T CA 0.675 62.772 62.100 -0.005 0.000 1.134 27 T CB -0.232 68.617 68.868 -0.032 0.000 0.884 27 T HN 0.062 nan 8.240 nan 0.000 0.479 28 L N -1.148 120.102 121.223 0.045 0.000 2.072 28 L HA 0.134 4.475 4.340 0.001 0.000 0.205 28 L C 2.583 179.469 176.870 0.026 0.000 1.079 28 L CA 1.209 56.053 54.840 0.008 0.000 0.752 28 L CB -0.805 41.238 42.059 -0.027 0.000 0.906 28 L HN 0.163 nan 8.230 nan 0.000 0.436 29 F N 1.072 121.034 119.950 0.019 0.000 2.095 29 F HA -0.256 4.271 4.527 0.001 0.000 0.298 29 F C 2.526 178.381 175.800 0.092 0.000 1.104 29 F CA 2.117 60.128 58.000 0.018 0.000 1.232 29 F CB -0.681 38.205 39.000 -0.190 0.000 0.987 29 F HN 0.193 nan 8.300 nan 0.000 0.475 30 N N 0.160 118.982 118.700 0.202 0.000 2.104 30 N HA -0.141 4.599 4.740 0.001 0.000 0.190 30 N C 2.096 177.632 175.510 0.043 0.000 1.024 30 N CA 1.691 54.800 53.050 0.099 0.000 0.853 30 N CB -0.710 37.799 38.487 0.036 0.000 1.008 30 N HN 0.212 nan 8.380 nan 0.000 0.424 31 G N 0.408 109.218 108.800 0.017 0.000 2.440 31 G HA2 -0.189 3.772 3.960 0.001 0.000 0.218 31 G HA3 -0.189 3.772 3.960 0.001 0.000 0.218 31 G C 1.570 176.442 174.900 -0.046 0.000 1.154 31 G CA 0.944 46.015 45.100 -0.048 0.000 0.767 31 G HN 0.387 nan 8.290 nan 0.000 0.552 32 I N 0.004 120.594 120.570 0.034 0.000 2.202 32 I HA -0.088 4.082 4.170 0.001 0.000 0.242 32 I C 2.591 178.734 176.117 0.043 0.000 1.091 32 I CA 0.538 61.855 61.300 0.029 0.000 1.368 32 I CB -0.235 37.797 38.000 0.053 0.000 1.058 32 I HN 0.180 nan 8.210 nan 0.000 0.410 33 L N 0.885 122.199 121.223 0.152 0.000 2.013 33 L HA -0.245 4.096 4.340 0.001 0.000 0.212 33 L C 2.414 179.283 176.870 -0.001 0.000 1.073 33 L CA 1.879 56.793 54.840 0.123 0.000 0.753 33 L CB -0.377 41.781 42.059 0.166 0.000 0.890 33 L HN 0.132 nan 8.230 nan 0.000 0.432 34 L N -1.084 120.072 121.223 -0.111 0.000 1.990 34 L HA -0.297 4.044 4.340 0.001 0.000 0.213 34 L C 2.575 179.350 176.870 -0.158 0.000 1.072 34 L CA 1.717 56.339 54.840 -0.365 0.000 0.755 34 L CB -0.752 40.888 42.059 -0.698 0.000 0.889 34 L HN 0.336 nan 8.230 nan 0.000 0.432 35 L N -0.205 120.996 121.223 -0.037 0.000 2.127 35 L HA -0.203 4.138 4.340 0.001 0.000 0.211 35 L C 2.871 179.821 176.870 0.132 0.000 1.089 35 L CA 1.518 56.422 54.840 0.107 0.000 0.757 35 L CB -0.563 41.520 42.059 0.041 0.000 0.899 35 L HN 0.445 nan 8.230 nan 0.000 0.434 36 S N -0.984 114.761 115.700 0.076 0.000 2.447 36 S HA -0.196 4.275 4.470 0.001 0.000 0.233 36 S C 1.756 176.407 174.600 0.084 0.000 1.006 36 S CA 0.864 59.108 58.200 0.073 0.000 0.957 36 S CB -0.110 63.112 63.200 0.036 0.000 0.773 36 S HN 0.533 nan 8.310 nan 0.000 0.507 37 Q N 0.538 120.395 119.800 0.094 0.000 2.297 37 Q HA 0.460 4.801 4.340 0.001 0.000 0.203 37 Q C 0.367 176.458 176.000 0.151 0.000 0.931 37 Q CA 0.763 56.632 55.803 0.109 0.000 0.885 37 Q CB 0.364 29.162 28.738 0.099 0.000 0.991 37 Q HN 0.661 nan 8.270 nan 0.000 0.498 38 A N 1.583 124.538 122.820 0.225 0.000 2.541 38 A HA 0.166 4.486 4.320 0.001 0.000 0.285 38 A C -1.749 175.958 177.584 0.205 0.000 1.058 38 A CA -0.741 51.401 52.037 0.176 0.000 0.886 38 A CB 0.852 19.906 19.000 0.090 0.000 1.411 38 A HN 0.014 nan 8.150 nan 0.000 0.403 39 D N 3.172 123.663 120.400 0.151 0.000 2.455 39 D HA 0.178 4.818 4.640 0.001 0.000 0.234 39 D C 0.337 176.705 176.300 0.113 0.000 1.224 39 D CA 0.532 54.648 54.000 0.194 0.000 0.999 39 D CB -0.149 40.808 40.800 0.261 0.000 1.072 39 D HN 0.696 nan 8.370 nan 0.000 0.514 40 N N 0.660 119.381 118.700 0.035 0.000 3.038 40 N HA 0.502 5.243 4.740 0.001 0.000 0.307 40 N C 0.543 176.024 175.510 -0.048 0.000 1.441 40 N CA -0.932 52.091 53.050 -0.044 0.000 0.772 40 N CB 1.006 39.402 38.487 -0.152 0.000 1.651 40 N HN 0.037 nan 8.380 nan 0.000 0.593 41 A N 0.150 122.935 122.820 -0.058 0.000 1.929 41 A HA -0.113 4.207 4.320 0.001 0.000 0.216 41 A C 1.393 178.940 177.584 -0.062 0.000 1.176 41 A CA 1.659 53.664 52.037 -0.054 0.000 0.628 41 A CB -0.790 18.186 19.000 -0.041 0.000 0.816 41 A HN 0.750 nan 8.150 nan 0.000 0.444 42 D N -0.701 119.651 120.400 -0.080 0.000 2.097 42 D HA -0.127 4.513 4.640 0.001 0.000 0.195 42 D C 1.706 178.039 176.300 0.056 0.000 0.989 42 D CA 1.558 55.538 54.000 -0.034 0.000 0.827 42 D CB -0.490 40.280 40.800 -0.051 0.000 0.966 42 D HN 0.744 nan 8.370 nan 0.000 0.456 43 H N -0.748 118.283 119.070 -0.066 0.000 2.357 43 H HA -0.045 4.512 4.556 0.001 0.000 0.301 43 H C 2.010 177.246 175.328 -0.153 0.000 1.082 43 H CA 0.341 56.338 56.048 -0.085 0.000 1.342 43 H CB 0.110 29.837 29.762 -0.059 0.000 1.389 43 H HN 0.037 nan 8.280 nan 0.000 0.511 44 L N 1.264 122.440 121.223 -0.078 0.000 2.093 44 L HA -0.145 4.196 4.340 0.001 0.000 0.208 44 L C 1.562 178.313 176.870 -0.198 0.000 1.085 44 L CA 1.590 56.275 54.840 -0.259 0.000 0.755 44 L CB -0.496 41.357 42.059 -0.343 0.000 0.904 44 L HN 0.201 nan 8.230 nan 0.000 0.435 45 N N -0.901 117.728 118.700 -0.118 0.000 2.120 45 N HA -0.245 4.496 4.740 0.001 0.000 0.188 45 N C 1.707 177.165 175.510 -0.087 0.000 1.024 45 N CA 1.124 54.118 53.050 -0.094 0.000 0.852 45 N CB -0.054 38.398 38.487 -0.058 0.000 1.003 45 N HN 0.340 nan 8.380 nan 0.000 0.424 46 E N 1.209 121.372 120.200 -0.063 0.000 2.058 46 E HA -0.154 4.197 4.350 0.001 0.000 0.194 46 E C 1.833 178.380 176.600 -0.089 0.000 0.997 46 E CA 0.755 57.121 56.400 -0.057 0.000 0.801 46 E CB -0.300 29.380 29.700 -0.033 0.000 0.746 46 E HN 0.210 nan 8.360 nan 0.000 0.450 47 L N 0.509 121.657 121.223 -0.124 0.000 2.017 47 L HA -0.119 4.222 4.340 0.001 0.000 0.208 47 L C 2.359 179.123 176.870 -0.176 0.000 1.073 47 L CA 1.897 56.647 54.840 -0.151 0.000 0.745 47 L CB -0.663 41.273 42.059 -0.206 0.000 0.894 47 L HN 0.026 nan 8.230 nan 0.000 0.432 48 R N 0.110 120.487 120.500 -0.204 0.000 2.094 48 R HA -0.213 4.128 4.340 0.001 0.000 0.239 48 R C 2.555 178.763 176.300 -0.154 0.000 1.137 48 R CA 2.215 58.194 56.100 -0.202 0.000 0.943 48 R CB -0.713 29.474 30.300 -0.188 0.000 0.850 48 R HN 0.491 nan 8.270 nan 0.000 0.433 49 R N -0.582 119.848 120.500 -0.115 0.000 2.080 49 R HA -0.152 4.188 4.340 0.001 0.000 0.236 49 R C 2.226 178.475 176.300 -0.086 0.000 1.137 49 R CA 2.149 58.198 56.100 -0.084 0.000 0.943 49 R CB -0.826 29.437 30.300 -0.061 0.000 0.846 49 R HN 0.387 nan 8.270 nan 0.000 0.431 50 C N 0.123 119.372 119.300 -0.085 0.000 2.413 50 C HA -0.086 4.375 4.460 0.001 0.000 0.276 50 C C 2.713 177.642 174.990 -0.101 0.000 1.248 50 C CA 1.418 60.396 59.018 -0.067 0.000 1.742 50 C CB -0.970 26.737 27.740 -0.056 0.000 2.017 50 C HN 0.638 nan 8.230 nan 0.000 0.481 51 T N 0.363 114.796 114.554 -0.202 0.000 2.701 51 T HA -0.036 4.315 4.350 0.001 0.000 0.263 51 T C 2.047 176.439 174.700 -0.514 0.000 1.040 51 T CA 1.759 63.587 62.100 -0.452 0.000 1.147 51 T CB -0.710 67.878 68.868 -0.467 0.000 0.865 51 T HN 0.664 nan 8.240 nan 0.000 0.426 52 G N 1.619 110.256 108.800 -0.272 0.000 2.446 52 G HA2 -0.257 3.703 3.960 0.001 0.000 0.217 52 G HA3 -0.257 3.703 3.960 0.001 0.000 0.217 52 G C 1.494 176.361 174.900 -0.056 0.000 1.168 52 G CA 1.137 46.161 45.100 -0.127 0.000 0.771 52 G HN 0.487 nan 8.290 nan 0.000 0.551 53 K N -0.075 120.296 120.400 -0.048 0.000 2.026 53 K HA -0.210 4.111 4.320 0.001 0.000 0.208 53 K C 2.262 178.882 176.600 0.034 0.000 1.048 53 K CA 1.700 57.988 56.287 0.002 0.000 0.929 53 K CB -0.378 32.124 32.500 0.004 0.000 0.713 53 K HN 0.420 nan 8.250 nan 0.000 0.439 54 H N -0.046 119.007 119.070 -0.029 0.000 2.321 54 H HA -0.125 4.432 4.556 0.001 0.000 0.300 54 H C 1.702 177.148 175.328 0.196 0.000 1.087 54 H CA 2.131 58.214 56.048 0.058 0.000 1.319 54 H CB -0.274 29.526 29.762 0.064 0.000 1.379 54 H HN 0.161 nan 8.280 nan 0.000 0.501 55 F N -0.068 119.684 119.950 -0.330 0.000 2.134 55 F HA -0.118 4.410 4.527 0.001 0.000 0.299 55 F C 2.509 178.204 175.800 -0.175 0.000 1.097 55 F CA 0.988 58.716 58.000 -0.453 0.000 1.264 55 F CB -1.286 37.452 39.000 -0.436 0.000 1.001 55 F HN 0.279 nan 8.300 nan 0.000 0.479 56 L N 0.511 121.799 121.223 0.108 0.000 2.056 56 L HA -0.167 4.173 4.340 0.001 0.000 0.207 56 L C 1.921 178.815 176.870 0.041 0.000 1.078 56 L CA 1.812 56.707 54.840 0.091 0.000 0.749 56 L CB -1.039 41.065 42.059 0.075 0.000 0.901 56 L HN 0.091 nan 8.230 nan 0.000 0.433 57 N N -0.868 117.832 118.700 0.000 0.000 2.069 57 N HA -0.252 4.488 4.740 0.001 0.000 0.191 57 N C 1.750 177.226 175.510 -0.057 0.000 1.031 57 N CA 1.396 54.436 53.050 -0.016 0.000 0.852 57 N CB -0.125 38.369 38.487 0.012 0.000 1.018 57 N HN 0.488 nan 8.380 nan 0.000 0.423 58 E N 1.141 121.269 120.200 -0.119 0.000 2.106 58 E HA -0.193 4.157 4.350 0.001 0.000 0.192 58 E C 1.849 178.385 176.600 -0.106 0.000 0.984 58 E CA 0.914 57.225 56.400 -0.148 0.000 0.806 58 E CB 0.176 29.785 29.700 -0.150 0.000 0.750 58 E HN 0.380 nan 8.360 nan 0.000 0.458 59 Q N -0.025 119.791 119.800 0.028 0.000 2.084 59 Q HA -0.225 4.116 4.340 0.001 0.000 0.202 59 Q C 2.184 178.257 176.000 0.122 0.000 0.978 59 Q CA 1.458 57.365 55.803 0.174 0.000 0.844 59 Q CB -0.030 28.889 28.738 0.301 0.000 0.898 59 Q HN 0.147 nan 8.270 nan 0.000 0.426 60 Q N 0.469 120.292 119.800 0.038 0.000 2.061 60 Q HA -0.172 4.169 4.340 0.001 0.000 0.204 60 Q C 1.881 177.841 176.000 -0.066 0.000 0.984 60 Q CA 1.170 56.965 55.803 -0.013 0.000 0.846 60 Q CB -0.266 28.464 28.738 -0.014 0.000 0.902 60 Q HN 0.295 nan 8.270 nan 0.000 0.421 61 L N -0.479 120.676 121.223 -0.113 0.000 2.042 61 L HA -0.171 4.170 4.340 0.001 0.000 0.210 61 L C 1.952 178.692 176.870 -0.216 0.000 1.076 61 L CA 1.740 56.467 54.840 -0.188 0.000 0.749 61 L CB -0.263 41.626 42.059 -0.283 0.000 0.893 61 L HN 0.333 nan 8.230 nan 0.000 0.432 62 M N -1.549 117.927 119.600 -0.207 0.000 2.117 62 M HA -0.232 4.248 4.480 0.001 0.000 0.262 62 M C 2.222 178.509 176.300 -0.022 0.000 1.065 62 M CA 1.710 56.939 55.300 -0.118 0.000 1.114 62 M CB -0.400 32.241 32.600 0.068 0.000 1.361 62 M HN 0.352 nan 8.290 nan 0.000 0.408 63 Q N -0.565 119.179 119.800 -0.095 0.000 2.230 63 Q HA -0.068 4.272 4.340 0.001 0.000 0.202 63 Q C 2.092 178.032 176.000 -0.100 0.000 0.963 63 Q CA 1.227 56.923 55.803 -0.178 0.000 0.866 63 Q CB -0.090 28.485 28.738 -0.272 0.000 0.931 63 Q HN 0.442 nan 8.270 nan 0.000 0.452 64 S N 0.508 116.162 115.700 -0.077 0.000 2.419 64 S HA -0.069 4.402 4.470 0.001 0.000 0.235 64 S C 1.621 176.203 174.600 -0.030 0.000 1.019 64 S CA 0.981 59.150 58.200 -0.052 0.000 0.982 64 S CB 0.051 63.220 63.200 -0.051 0.000 0.789 64 S HN 0.196 nan 8.310 nan 0.000 0.490 65 S N 0.249 115.939 115.700 -0.018 0.000 2.578 65 S HA 0.191 4.661 4.470 0.001 0.000 0.231 65 S C -0.088 174.539 174.600 0.045 0.000 0.994 65 S CA -0.317 57.894 58.200 0.019 0.000 0.956 65 S CB 0.217 63.436 63.200 0.033 0.000 0.870 65 S HN 0.469 nan 8.310 nan 0.000 0.494 66 Q N 0.468 120.280 119.800 0.020 0.000 2.451 66 Q HA -0.247 4.094 4.340 0.001 0.000 0.305 66 Q C -0.488 175.569 176.000 0.095 0.000 1.345 66 Q CA 0.308 56.122 55.803 0.019 0.000 0.854 66 Q CB -1.967 26.773 28.738 0.002 0.000 1.162 66 Q HN 0.771 nan 8.270 nan 0.000 0.440 67 Y N -0.503 119.796 120.300 -0.001 0.000 2.805 67 Y HA 0.028 4.579 4.550 0.001 0.000 0.331 67 Y C 1.412 177.369 175.900 0.095 0.000 1.241 67 Y CA 0.555 58.690 58.100 0.058 0.000 1.546 67 Y CB 0.527 39.034 38.460 0.078 0.000 1.248 67 Y HN 0.384 nan 8.280 nan 0.000 0.559 68 A N 4.321 126.962 122.820 -0.298 0.000 2.067 68 A HA -0.042 4.279 4.320 0.001 0.000 0.219 68 A C 1.934 179.245 177.584 -0.455 0.000 1.158 68 A CA 1.343 53.202 52.037 -0.297 0.000 0.661 68 A CB -0.789 18.097 19.000 -0.189 0.000 0.801 68 A HN 1.009 nan 8.150 nan 0.000 0.452 69 G N -2.559 105.594 108.800 -1.079 0.000 3.371 69 G HA2 0.179 4.140 3.960 0.001 0.000 0.248 69 G HA3 0.179 4.140 3.960 0.001 0.000 0.248 69 G C 0.891 175.730 174.900 -0.102 0.000 1.161 69 G CA 0.383 45.131 45.100 -0.587 0.000 0.796 69 G HN 0.524 nan 8.290 nan 0.000 0.539 70 Y N 1.783 122.040 120.300 -0.072 0.000 2.097 70 Y HA -0.128 4.422 4.550 0.001 0.000 0.282 70 Y C 2.750 178.709 175.900 0.099 0.000 1.152 70 Y CA 2.098 60.286 58.100 0.147 0.000 1.136 70 Y CB -0.083 38.442 38.460 0.109 0.000 0.975 70 Y HN 0.247 nan 8.280 nan 0.000 0.498 71 A N 0.344 123.179 122.820 0.025 0.000 1.883 71 A HA -0.289 4.031 4.320 0.001 0.000 0.217 71 A C 2.260 179.793 177.584 -0.085 0.000 1.186 71 A CA 2.064 54.071 52.037 -0.051 0.000 0.624 71 A CB -1.068 17.972 19.000 0.067 0.000 0.822 71 A HN 0.720 nan 8.150 nan 0.000 0.444 72 E N -1.117 119.064 120.200 -0.033 0.000 2.077 72 E HA -0.293 4.058 4.350 0.001 0.000 0.193 72 E C 1.862 178.447 176.600 -0.025 0.000 0.989 72 E CA 1.469 57.857 56.400 -0.019 0.000 0.800 72 E CB -0.394 29.300 29.700 -0.011 0.000 0.746 72 E HN 0.850 nan 8.360 nan 0.000 0.452 73 H N 0.292 119.283 119.070 -0.133 0.000 2.321 73 H HA -0.065 4.492 4.556 0.001 0.000 0.300 73 H C 2.284 177.361 175.328 -0.418 0.000 1.087 73 H CA 1.875 57.795 56.048 -0.212 0.000 1.319 73 H CB 0.166 29.864 29.762 -0.106 0.000 1.379 73 H HN 0.024 nan 8.280 nan 0.000 0.501 74 K N 0.600 120.818 120.400 -0.303 0.000 2.097 74 K HA -0.214 4.107 4.320 0.001 0.000 0.206 74 K C 2.216 178.759 176.600 -0.096 0.000 1.049 74 K CA 1.745 57.845 56.287 -0.311 0.000 0.933 74 K CB 0.015 32.203 32.500 -0.521 0.000 0.717 74 K HN 0.127 nan 8.250 nan 0.000 0.442 75 K N 0.572 120.934 120.400 -0.064 0.000 2.057 75 K HA -0.068 4.252 4.320 0.001 0.000 0.206 75 K C 1.779 178.429 176.600 0.083 0.000 1.050 75 K CA 1.508 57.807 56.287 0.020 0.000 0.935 75 K CB -0.349 32.162 32.500 0.018 0.000 0.715 75 K HN 0.161 nan 8.250 nan 0.000 0.439 76 A N 0.447 123.316 122.820 0.081 0.000 1.908 76 A HA -0.192 4.129 4.320 0.001 0.000 0.218 76 A C 1.969 179.732 177.584 0.298 0.000 1.181 76 A CA 1.848 54.016 52.037 0.219 0.000 0.627 76 A CB -1.038 18.078 19.000 0.195 0.000 0.818 76 A HN 0.624 nan 8.150 nan 0.000 0.445 77 H N -0.846 118.220 119.070 -0.007 0.000 2.321 77 H HA -0.122 4.434 4.556 0.001 0.000 0.300 77 H C 1.686 177.062 175.328 0.079 0.000 1.087 77 H CA 0.874 56.725 56.048 -0.328 0.000 1.319 77 H CB 0.028 29.437 29.762 -0.588 0.000 1.379 77 H HN 0.409 nan 8.280 nan 0.000 0.501 78 D N 0.448 120.990 120.400 0.236 0.000 2.123 78 D HA -0.137 4.504 4.640 0.001 0.000 0.196 78 D C 1.695 178.111 176.300 0.194 0.000 0.992 78 D CA 1.096 55.215 54.000 0.198 0.000 0.833 78 D CB -0.372 40.503 40.800 0.125 0.000 0.954 78 D HN 0.374 nan 8.370 nan 0.000 0.455 79 D N -0.528 119.990 120.400 0.197 0.000 2.117 79 D HA -0.134 4.507 4.640 0.001 0.000 0.197 79 D C 1.797 178.208 176.300 0.184 0.000 0.987 79 D CA 0.439 54.559 54.000 0.200 0.000 0.829 79 D CB -0.415 40.521 40.800 0.227 0.000 0.961 79 D HN 0.195 nan 8.370 nan 0.000 0.460 80 F N 1.151 121.061 119.950 -0.067 0.000 2.206 80 F HA -0.090 4.437 4.527 0.001 0.000 0.298 80 F C 2.074 177.812 175.800 -0.103 0.000 1.090 80 F CA 0.594 58.393 58.000 -0.335 0.000 1.323 80 F CB -0.031 38.358 39.000 -1.018 0.000 1.028 80 F HN -0.172 nan 8.300 nan 0.000 0.492 81 I N 0.197 120.826 120.570 0.098 0.000 2.208 81 I HA -0.338 3.832 4.170 0.001 0.000 0.245 81 I C 2.427 178.494 176.117 -0.083 0.000 1.097 81 I CA 1.832 63.125 61.300 -0.011 0.000 1.363 81 I CB -1.593 36.494 38.000 0.145 0.000 1.051 81 I HN 0.246 nan 8.210 nan 0.000 0.413 82 H N 1.827 120.855 119.070 -0.070 0.000 2.319 82 H HA -0.158 4.399 4.556 0.001 0.000 0.299 82 H C 2.140 177.400 175.328 -0.114 0.000 1.092 82 H CA 1.797 57.806 56.048 -0.065 0.000 1.302 82 H CB 0.149 29.898 29.762 -0.023 0.000 1.373 82 H HN 0.033 nan 8.280 nan 0.000 0.497 83 K N 0.294 120.531 120.400 -0.272 0.000 2.032 83 K HA -0.103 4.218 4.320 0.001 0.000 0.209 83 K C 2.502 178.946 176.600 -0.260 0.000 1.048 83 K CA 1.200 57.300 56.287 -0.311 0.000 0.927 83 K CB -0.642 31.674 32.500 -0.307 0.000 0.712 83 K HN 0.382 nan 8.250 nan 0.000 0.441 84 L N 1.078 122.063 121.223 -0.397 0.000 2.141 84 L HA -0.169 4.171 4.340 0.001 0.000 0.209 84 L C 1.528 178.285 176.870 -0.189 0.000 1.094 84 L CA 0.980 55.626 54.840 -0.323 0.000 0.763 84 L CB -0.362 41.395 42.059 -0.504 0.000 0.908 84 L HN 0.084 nan 8.230 nan 0.000 0.437 85 D N -0.740 119.533 120.400 -0.212 0.000 2.317 85 D HA -0.063 4.578 4.640 0.001 0.000 0.211 85 D C 1.338 177.542 176.300 -0.160 0.000 0.966 85 D CA 1.145 55.051 54.000 -0.157 0.000 0.876 85 D CB 0.166 40.898 40.800 -0.114 0.000 0.927 85 D HN 0.335 nan 8.370 nan 0.000 0.519 86 T N -2.913 111.508 114.554 -0.221 0.000 3.483 86 T HA 0.042 4.393 4.350 0.001 0.000 0.258 86 T C 0.019 174.668 174.700 -0.084 0.000 1.013 86 T CA -0.830 61.162 62.100 -0.181 0.000 1.078 86 T CB -0.658 68.021 68.868 -0.314 0.000 1.111 86 T HN 0.129 nan 8.240 nan 0.000 0.538 87 W N 3.751 124.921 121.300 -0.216 0.000 2.343 87 W HA 0.082 4.742 4.660 0.001 0.000 0.337 87 W C -0.447 175.986 176.519 -0.143 0.000 1.320 87 W CA 0.351 57.585 57.345 -0.185 0.000 1.290 87 W CB 0.686 30.054 29.460 -0.153 0.000 1.206 87 W HN 0.626 nan 8.180 nan 0.000 0.565 88 D N 2.542 122.449 120.400 -0.822 0.000 2.469 88 D HA 0.151 4.792 4.640 0.001 0.000 0.215 88 D C 1.399 177.124 176.300 -0.958 0.000 1.154 88 D CA 0.295 53.867 54.000 -0.714 0.000 0.832 88 D CB 0.054 40.576 40.800 -0.464 0.000 1.008 88 D HN 0.665 nan 8.370 nan 0.000 0.506 89 G N 0.838 108.563 108.800 -1.791 0.000 2.162 89 G HA2 -0.283 3.678 3.960 0.001 0.000 0.260 89 G HA3 -0.283 3.678 3.960 0.001 0.000 0.260 89 G C -0.155 174.344 174.900 -0.668 0.000 0.976 89 G CA 0.148 44.603 45.100 -1.076 0.000 0.655 89 G HN 0.486 nan 8.290 nan 0.000 0.533 90 D N 0.827 120.745 120.400 -0.803 0.000 2.483 90 D HA 0.448 5.088 4.640 0.001 0.000 0.220 90 D C 1.665 177.975 176.300 0.016 0.000 1.173 90 D CA -0.015 53.816 54.000 -0.282 0.000 0.964 90 D CB 0.624 41.290 40.800 -0.223 0.000 1.046 90 D HN 0.070 nan 8.370 nan 0.000 0.517 91 V N 2.769 122.753 119.914 0.117 0.000 2.667 91 V HA -0.163 3.958 4.120 0.001 0.000 0.252 91 V C 2.395 178.568 176.094 0.132 0.000 1.065 91 V CA 1.456 63.894 62.300 0.231 0.000 1.083 91 V CB -0.457 31.470 31.823 0.174 0.000 0.692 91 V HN 0.490 nan 8.190 nan 0.000 0.468 92 T N -0.727 113.889 114.554 0.105 0.000 2.737 92 T HA -0.204 4.146 4.350 0.001 0.000 0.265 92 T C 1.717 176.490 174.700 0.121 0.000 1.038 92 T CA 1.972 64.120 62.100 0.079 0.000 1.144 92 T CB -0.329 68.579 68.868 0.067 0.000 0.866 92 T HN 0.597 nan 8.240 nan 0.000 0.434 93 Y N 2.189 122.546 120.300 0.096 0.000 2.081 93 Y HA -0.190 4.360 4.550 0.001 0.000 0.280 93 Y C 2.533 178.593 175.900 0.267 0.000 1.163 93 Y CA 1.473 59.671 58.100 0.163 0.000 1.135 93 Y CB -0.763 37.779 38.460 0.135 0.000 0.970 93 Y HN 0.178 nan 8.280 nan 0.000 0.498 94 A N 0.481 123.525 122.820 0.374 0.000 1.883 94 A HA -0.254 4.066 4.320 0.001 0.000 0.217 94 A C 2.204 179.874 177.584 0.143 0.000 1.186 94 A CA 2.246 54.524 52.037 0.402 0.000 0.624 94 A CB -0.718 18.575 19.000 0.488 0.000 0.822 94 A HN 0.584 nan 8.150 nan 0.000 0.444 95 K N -0.745 119.637 120.400 -0.031 0.000 2.063 95 K HA -0.205 4.115 4.320 0.001 0.000 0.208 95 K C 2.022 178.640 176.600 0.029 0.000 1.048 95 K CA 1.790 57.934 56.287 -0.238 0.000 0.928 95 K CB -0.308 31.931 32.500 -0.435 0.000 0.713 95 K HN 0.591 nan 8.250 nan 0.000 0.442 96 N N -0.264 118.442 118.700 0.010 0.000 2.106 96 N HA -0.181 4.560 4.740 0.001 0.000 0.188 96 N C 1.484 176.967 175.510 -0.046 0.000 1.029 96 N CA 1.225 54.280 53.050 0.008 0.000 0.848 96 N CB -0.116 38.353 38.487 -0.031 0.000 1.007 96 N HN 0.271 nan 8.380 nan 0.000 0.423 97 W N 1.052 122.170 121.300 -0.304 0.000 2.317 97 W HA -0.188 4.472 4.660 0.001 0.000 0.318 97 W C 2.015 178.373 176.519 -0.268 0.000 1.227 97 W CA 1.175 58.311 57.345 -0.348 0.000 1.269 97 W CB -0.630 28.533 29.460 -0.495 0.000 1.155 97 W HN 0.143 nan 8.180 nan 0.000 0.484 98 L N 0.131 121.337 121.223 -0.028 0.000 2.017 98 L HA -0.187 4.153 4.340 0.001 0.000 0.208 98 L C 2.356 179.062 176.870 -0.273 0.000 1.073 98 L CA 2.141 56.857 54.840 -0.206 0.000 0.745 98 L CB -1.365 40.550 42.059 -0.240 0.000 0.894 98 L HN -0.039 nan 8.230 nan 0.000 0.432 99 V N 0.327 120.177 119.914 -0.106 0.000 2.252 99 V HA -0.380 3.741 4.120 0.001 0.000 0.249 99 V C 2.217 178.264 176.094 -0.078 0.000 1.056 99 V CA 2.503 64.855 62.300 0.087 0.000 1.022 99 V CB -1.017 30.962 31.823 0.261 0.000 0.641 99 V HN 0.580 nan 8.190 nan 0.000 0.445 100 N N -1.068 117.554 118.700 -0.130 0.000 2.188 100 N HA -0.187 4.553 4.740 0.001 0.000 0.184 100 N C 1.866 177.153 175.510 -0.372 0.000 1.018 100 N CA 1.225 54.186 53.050 -0.148 0.000 0.858 100 N CB -0.287 38.135 38.487 -0.109 0.000 0.989 100 N HN 0.649 nan 8.380 nan 0.000 0.426 101 H N 0.900 119.563 119.070 -0.679 0.000 2.290 101 H HA -0.009 4.547 4.556 0.001 0.000 0.298 101 H C 1.839 176.876 175.328 -0.486 0.000 1.087 101 H CA 1.644 57.235 56.048 -0.762 0.000 1.291 101 H CB -0.134 28.800 29.762 -1.379 0.000 1.369 101 H HN 0.144 nan 8.280 nan 0.000 0.492 102 I N 0.291 120.606 120.570 -0.425 0.000 2.113 102 I HA -0.257 3.914 4.170 0.001 0.000 0.238 102 I C 2.292 177.980 176.117 -0.716 0.000 1.070 102 I CA 1.647 62.722 61.300 -0.374 0.000 1.332 102 I CB -0.264 37.620 38.000 -0.193 0.000 1.044 102 I HN 0.221 nan 8.210 nan 0.000 0.402 103 K N -0.173 119.671 120.400 -0.927 0.000 2.365 103 K HA -0.103 4.217 4.320 0.001 0.000 0.199 103 K C 1.883 177.971 176.600 -0.853 0.000 1.045 103 K CA 1.709 57.088 56.287 -1.513 0.000 0.962 103 K CB -0.042 31.388 32.500 -1.783 0.000 0.759 103 K HN 0.570 nan 8.250 nan 0.000 0.469 104 T N -2.397 111.856 114.554 -0.503 0.000 3.058 104 T HA 0.134 4.484 4.350 0.001 0.000 0.247 104 T C 1.721 176.251 174.700 -0.284 0.000 0.987 104 T CA -0.226 61.725 62.100 -0.247 0.000 1.062 104 T CB 0.148 68.949 68.868 -0.111 0.000 1.048 104 T HN -0.146 nan 8.240 nan 0.000 0.468 105 I N 2.013 122.290 120.570 -0.488 0.000 2.512 105 I HA 0.130 4.300 4.170 0.001 0.000 0.247 105 I C 2.015 177.835 176.117 -0.496 0.000 1.094 105 I CA 0.975 61.932 61.300 -0.572 0.000 1.427 105 I CB -0.986 36.447 38.000 -0.945 0.000 1.149 105 I HN 0.173 nan 8.210 nan 0.000 0.438 106 D N 1.266 121.347 120.400 -0.532 0.000 2.104 106 D HA -0.173 4.467 4.640 0.001 0.000 0.194 106 D C 2.251 178.219 176.300 -0.554 0.000 0.994 106 D CA 1.339 55.081 54.000 -0.430 0.000 0.830 106 D CB -0.471 40.337 40.800 0.012 0.000 0.959 106 D HN 0.269 nan 8.370 nan 0.000 0.452 107 F N 0.977 120.674 119.950 -0.421 0.000 2.307 107 F HA -0.156 4.372 4.527 0.001 0.000 0.301 107 F C 2.229 177.907 175.800 -0.202 0.000 1.076 107 F CA 0.493 58.331 58.000 -0.271 0.000 1.383 107 F CB 0.042 38.935 39.000 -0.178 0.000 1.055 107 F HN -0.060 nan 8.300 nan 0.000 0.526 108 K N -0.076 120.318 120.400 -0.009 0.000 2.211 108 K HA -0.194 4.126 4.320 0.001 0.000 0.203 108 K C 1.506 178.218 176.600 0.187 0.000 1.050 108 K CA 1.448 57.792 56.287 0.097 0.000 0.945 108 K CB -0.320 32.266 32.500 0.144 0.000 0.732 108 K HN 0.474 nan 8.250 nan 0.000 0.451 109 Y N 0.301 120.683 120.300 0.137 0.000 2.546 109 Y HA 0.192 4.742 4.550 0.001 0.000 0.287 109 Y C 0.018 175.938 175.900 0.033 0.000 1.158 109 Y CA -0.675 57.353 58.100 -0.120 0.000 1.307 109 Y CB -0.775 37.289 38.460 -0.659 0.000 1.036 109 Y HN -0.253 nan 8.280 nan 0.000 0.532 110 R N 1.380 122.073 120.500 0.321 0.000 2.502 110 R HA 0.236 4.577 4.340 0.001 0.000 0.292 110 R C 1.293 177.765 176.300 0.288 0.000 0.998 110 R CA 1.059 57.402 56.100 0.405 0.000 1.056 110 R CB -0.211 30.206 30.300 0.194 0.000 0.939 110 R HN 0.729 nan 8.270 nan 0.000 0.411 111 G N 2.564 111.555 108.800 0.318 0.000 2.176 111 G HA2 -0.337 3.624 3.960 0.001 0.000 0.253 111 G HA3 -0.337 3.624 3.960 0.001 0.000 0.253 111 G C 0.673 175.687 174.900 0.190 0.000 0.979 111 G CA 0.431 45.646 45.100 0.192 0.000 0.641 111 G HN 0.612 nan 8.290 nan 0.000 0.530 112 K N -0.239 120.295 120.400 0.223 0.000 2.373 112 K HA 0.484 4.804 4.320 0.001 0.000 0.200 112 K C 1.138 177.811 176.600 0.122 0.000 1.054 112 K CA 0.738 57.142 56.287 0.195 0.000 1.065 112 K CB 0.642 33.328 32.500 0.310 0.000 0.886 112 K HN 0.740 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 4.171 4.170 0.001 0.000 0.288 113 I CA 0.000 61.256 61.300 -0.073 0.000 1.566 113 I CB 0.000 37.758 38.000 -0.403 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494