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 1l1o_1_A DATA FIRST_RESID 3 DATA SEQUENCE DMMDLPRSRI NAGMLAQFID KPVCFVGRLE KIHPTGKMFI LSDGEGKNGT DATA SEQUENCE IELMEPLDEE ISGIVEVVGR VTAKATILCT SYVQFKEDSH PFDLGLYNEA DATA SEQUENCE VKIIHDFPQF YPLGI 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.318 176.300 0.030 0.000 2.045 3 D CA 0.000 54.015 54.000 0.025 0.000 0.868 3 D CB 0.000 40.813 40.800 0.023 0.000 0.688 4 M N 1.667 121.289 119.600 0.036 0.000 2.514 4 M HA 0.111 4.600 4.480 0.015 0.000 0.258 4 M C 1.764 178.092 176.300 0.046 0.000 1.119 4 M CA 0.204 55.531 55.300 0.044 0.000 1.111 4 M CB 0.083 32.715 32.600 0.052 0.000 1.390 4 M HN 0.477 nan 8.290 nan 0.000 0.475 5 M N 0.307 119.931 119.600 0.039 0.000 2.539 5 M HA -0.151 4.338 4.480 0.015 0.000 0.261 5 M C -0.195 176.125 176.300 0.034 0.000 1.069 5 M CA 1.679 57.001 55.300 0.037 0.000 1.081 5 M CB -0.645 31.973 32.600 0.029 0.000 1.412 5 M HN 0.154 nan 8.290 nan 0.000 0.482 6 D N -0.355 120.064 120.400 0.032 0.000 2.462 6 D HA 0.317 4.966 4.640 0.015 0.000 0.221 6 D C -0.412 175.907 176.300 0.033 0.000 1.173 6 D CA 0.047 54.065 54.000 0.029 0.000 0.831 6 D CB 0.772 41.585 40.800 0.023 0.000 1.001 6 D HN 0.218 nan 8.370 nan 0.000 0.499 7 L N -0.076 121.172 121.223 0.042 0.000 2.283 7 L HA 0.580 4.928 4.340 0.015 0.000 0.259 7 L C -2.289 174.617 176.870 0.059 0.000 1.027 7 L CA -2.389 52.481 54.840 0.049 0.000 0.828 7 L CB 1.780 43.871 42.059 0.054 0.000 1.380 7 L HN -0.286 nan 8.230 nan 0.000 0.425 8 P HA 0.288 nan 4.420 nan 0.000 0.275 8 P C -1.386 175.974 177.300 0.100 0.000 1.228 8 P CA -0.311 62.838 63.100 0.082 0.000 0.786 8 P CB 0.542 32.295 31.700 0.089 0.000 0.927 9 R N 1.205 121.770 120.500 0.108 0.000 2.521 9 R HA 0.318 4.667 4.340 0.015 0.000 0.295 9 R C -0.677 175.691 176.300 0.115 0.000 1.183 9 R CA -0.324 55.842 56.100 0.110 0.000 0.957 9 R CB 0.984 31.344 30.300 0.100 0.000 1.171 9 R HN 0.416 nan 8.270 nan 0.000 0.494 10 S N 2.569 118.330 115.700 0.103 0.000 2.533 10 S HA 0.151 4.629 4.470 0.015 0.000 0.282 10 S C 0.327 174.932 174.600 0.009 0.000 1.304 10 S CA -0.298 57.943 58.200 0.068 0.000 1.063 10 S CB 0.652 63.870 63.200 0.030 0.000 0.881 10 S HN 0.384 nan 8.310 nan 0.000 0.493 11 R N 2.192 122.734 120.500 0.070 0.000 2.389 11 R HA 0.523 4.872 4.340 0.015 0.000 0.295 11 R C 0.287 176.633 176.300 0.077 0.000 1.075 11 R CA -0.030 56.119 56.100 0.082 0.000 1.005 11 R CB 0.134 30.488 30.300 0.089 0.000 0.987 11 R HN 0.722 nan 8.270 nan 0.000 0.452 12 I N -0.912 119.672 120.570 0.024 0.000 3.279 12 I HA 0.472 4.650 4.170 0.015 0.000 0.315 12 I C -1.111 175.020 176.117 0.025 0.000 1.225 12 I CA -1.303 59.988 61.300 -0.014 0.000 0.947 12 I CB 2.572 40.471 38.000 -0.169 0.000 1.293 12 I HN 0.645 nan 8.210 nan 0.000 0.468 13 N N 0.995 119.744 118.700 0.081 0.000 2.545 13 N HA 0.591 5.340 4.740 0.015 0.000 0.289 13 N C 0.614 176.376 175.510 0.420 0.000 1.279 13 N CA -0.509 52.637 53.050 0.160 0.000 0.824 13 N CB 2.238 40.741 38.487 0.027 0.000 1.395 13 N HN 0.745 nan 8.380 nan 0.000 0.526 14 A N 0.445 123.554 122.820 0.481 0.000 1.927 14 A HA -0.145 4.184 4.320 0.015 0.000 0.220 14 A C 2.128 179.784 177.584 0.120 0.000 1.185 14 A CA 2.259 54.443 52.037 0.245 0.000 0.639 14 A CB -1.830 17.283 19.000 0.187 0.000 0.820 14 A HN 0.864 nan 8.150 nan 0.000 0.451 15 G N -1.067 107.792 108.800 0.099 0.000 2.517 15 G HA2 -0.270 3.699 3.960 0.015 0.000 0.222 15 G HA3 -0.270 3.699 3.960 0.015 0.000 0.222 15 G C 1.515 176.448 174.900 0.055 0.000 1.109 15 G CA 1.461 46.594 45.100 0.056 0.000 0.746 15 G HN 0.536 nan 8.290 nan 0.000 0.576 16 M N -0.523 119.124 119.600 0.078 0.000 2.501 16 M HA 0.325 4.813 4.480 0.015 0.000 0.261 16 M C 2.245 178.668 176.300 0.205 0.000 1.129 16 M CA -0.002 55.376 55.300 0.131 0.000 1.126 16 M CB -0.007 32.637 32.600 0.073 0.000 1.359 16 M HN 0.075 nan 8.290 nan 0.000 0.471 17 L N 0.262 121.559 121.223 0.123 0.000 2.151 17 L HA -0.317 4.032 4.340 0.015 0.000 0.219 17 L C 2.513 179.442 176.870 0.099 0.000 1.083 17 L CA 1.644 56.536 54.840 0.087 0.000 0.782 17 L CB -0.811 41.236 42.059 -0.020 0.000 0.891 17 L HN 0.379 nan 8.230 nan 0.000 0.439 18 A N -1.395 121.464 122.820 0.065 0.000 2.123 18 A HA -0.101 4.228 4.320 0.015 0.000 0.214 18 A C 1.921 179.511 177.584 0.010 0.000 1.152 18 A CA 0.678 52.732 52.037 0.029 0.000 0.728 18 A CB -0.095 18.909 19.000 0.006 0.000 0.814 18 A HN 0.411 nan 8.150 nan 0.000 0.464 19 Q N -1.741 118.078 119.800 0.031 0.000 2.360 19 Q HA 0.276 4.625 4.340 0.015 0.000 0.202 19 Q C -0.163 175.639 176.000 -0.331 0.000 0.915 19 Q CA 0.482 56.206 55.803 -0.131 0.000 0.943 19 Q CB -0.057 28.592 28.738 -0.149 0.000 1.064 19 Q HN 0.643 nan 8.270 nan 0.000 0.511 20 F N -0.308 119.630 119.950 -0.020 0.000 2.791 20 F HA 0.350 4.882 4.527 0.007 0.000 0.308 20 F C -0.023 175.775 175.800 -0.004 0.000 1.138 20 F CA -0.859 57.139 58.000 -0.003 0.000 1.294 20 F CB 0.438 39.445 39.000 0.012 0.000 0.975 20 F HN -0.088 nan 8.300 nan 0.000 0.512 21 I N 1.127 121.729 120.570 0.053 0.000 2.683 21 I HA -0.096 4.083 4.170 0.015 0.000 0.286 21 I C 0.976 177.114 176.117 0.035 0.000 1.175 21 I CA 0.907 62.229 61.300 0.037 0.000 1.429 21 I CB 0.253 38.255 38.000 0.002 0.000 1.371 21 I HN 0.279 nan 8.210 nan 0.000 0.569 22 D N 3.125 123.552 120.400 0.044 0.000 3.006 22 D HA -0.196 4.453 4.640 0.015 0.000 0.205 22 D C -0.194 176.147 176.300 0.068 0.000 1.075 22 D CA 1.225 55.250 54.000 0.041 0.000 1.000 22 D CB -0.519 40.293 40.800 0.020 0.000 1.097 22 D HN 0.514 nan 8.370 nan 0.000 0.426 23 K N 0.549 121.021 120.400 0.120 0.000 2.156 23 K HA 0.488 4.817 4.320 0.015 0.000 0.254 23 K C -2.490 174.207 176.600 0.162 0.000 0.950 23 K CA -1.826 54.564 56.287 0.171 0.000 0.849 23 K CB 1.741 34.416 32.500 0.293 0.000 1.100 23 K HN -0.003 nan 8.250 nan 0.000 0.434 24 P HA 0.028 nan 4.420 nan 0.000 0.276 24 P C -0.654 176.715 177.300 0.115 0.000 1.243 24 P CA -0.252 62.913 63.100 0.108 0.000 0.768 24 P CB 0.913 32.669 31.700 0.093 0.000 0.856 25 V N 1.689 121.657 119.914 0.090 0.000 3.156 25 V HA 0.715 4.844 4.120 0.015 0.000 0.311 25 V C -1.094 175.059 176.094 0.098 0.000 1.208 25 V CA -1.000 61.338 62.300 0.063 0.000 1.063 25 V CB 1.942 33.773 31.823 0.014 0.000 1.098 25 V HN 0.691 nan 8.190 nan 0.000 0.452 26 C N 2.223 121.587 119.300 0.108 0.000 2.455 26 C HA 0.721 5.190 4.460 0.015 0.000 0.321 26 C C -0.961 174.143 174.990 0.189 0.000 1.102 26 C CA -0.556 58.552 59.018 0.149 0.000 1.413 26 C CB -0.591 27.234 27.740 0.140 0.000 1.952 26 C HN 0.835 nan 8.230 nan 0.000 0.428 27 F N 5.642 125.628 119.950 0.061 0.000 2.415 27 F HA 0.706 5.242 4.527 0.015 0.000 0.348 27 F C -0.283 175.552 175.800 0.058 0.000 1.119 27 F CA -0.315 57.722 58.000 0.062 0.000 1.069 27 F CB 1.414 40.432 39.000 0.030 0.000 1.124 27 F HN 0.370 nan 8.300 nan 0.000 0.472 28 V N 5.529 125.148 119.914 -0.492 0.000 2.448 28 V HA 0.896 5.025 4.120 0.015 0.000 0.295 28 V C 0.023 175.817 176.094 -0.501 0.000 1.025 28 V CA -0.198 61.843 62.300 -0.431 0.000 0.859 28 V CB 1.161 32.626 31.823 -0.596 0.000 0.988 28 V HN 0.995 nan 8.190 nan 0.000 0.431 29 G N 4.012 112.635 108.800 -0.295 0.000 2.600 29 G HA2 0.559 4.528 3.960 0.015 0.000 0.293 29 G HA3 0.559 4.528 3.960 0.015 0.000 0.293 29 G C -1.579 173.289 174.900 -0.053 0.000 1.408 29 G CA -0.976 44.038 45.100 -0.143 0.000 0.782 29 G HN 0.658 nan 8.290 nan 0.000 0.482 30 R N -0.023 120.479 120.500 0.003 0.000 2.297 30 R HA 0.529 4.878 4.340 0.015 0.000 0.308 30 R C -0.448 175.882 176.300 0.049 0.000 1.029 30 R CA -0.681 55.426 56.100 0.011 0.000 0.929 30 R CB 1.080 31.387 30.300 0.013 0.000 1.046 30 R HN 0.454 nan 8.270 nan 0.000 0.461 31 L N 3.670 124.902 121.223 0.015 0.000 2.455 31 L HA 0.102 4.450 4.340 0.015 0.000 0.272 31 L C 0.235 177.124 176.870 0.032 0.000 1.174 31 L CA 0.897 55.749 54.840 0.019 0.000 0.869 31 L CB 1.144 43.144 42.059 -0.098 0.000 1.130 31 L HN 0.858 nan 8.230 nan 0.000 0.474 32 E N 3.125 123.366 120.200 0.068 0.000 2.419 32 E HA 0.310 4.668 4.350 0.015 0.000 0.197 32 E C -0.511 176.120 176.600 0.053 0.000 0.920 32 E CA 0.680 57.113 56.400 0.055 0.000 1.085 32 E CB 0.510 30.249 29.700 0.065 0.000 1.084 32 E HN 0.630 nan 8.360 nan 0.000 0.490 33 K N 0.457 120.906 120.400 0.082 0.000 2.501 33 K HA 0.428 4.757 4.320 0.015 0.000 0.252 33 K C -1.223 175.452 176.600 0.125 0.000 0.934 33 K CA -0.525 55.807 56.287 0.075 0.000 0.797 33 K CB 2.830 35.365 32.500 0.058 0.000 1.270 33 K HN 0.095 nan 8.250 nan 0.000 0.431 34 I N 2.136 122.769 120.570 0.104 0.000 2.406 34 I HA 0.276 4.454 4.170 0.015 0.000 0.290 34 I C 0.197 176.401 176.117 0.144 0.000 0.999 34 I CA -0.546 60.849 61.300 0.159 0.000 1.124 34 I CB 0.974 39.038 38.000 0.106 0.000 1.289 34 I HN 0.722 nan 8.210 nan 0.000 0.441 35 H N 8.444 127.553 119.070 0.065 0.000 3.095 35 H HA 0.003 4.570 4.556 0.019 0.000 0.351 35 H C -1.905 173.442 175.328 0.032 0.000 1.123 35 H CA 0.207 56.276 56.048 0.036 0.000 1.368 35 H CB 1.208 30.985 29.762 0.026 0.000 1.293 35 H HN 0.527 nan 8.280 nan 0.000 0.606 36 P HA -0.120 nan 4.420 nan 0.000 0.214 36 P C 0.963 178.320 177.300 0.095 0.000 1.162 36 P CA 2.452 65.520 63.100 -0.053 0.000 0.879 36 P CB -0.120 31.486 31.700 -0.157 0.000 0.786 37 T N -3.122 111.585 114.554 0.256 0.000 3.584 37 T HA 0.174 4.533 4.350 0.015 0.000 0.252 37 T C 1.261 176.070 174.700 0.182 0.000 1.103 37 T CA 0.196 62.429 62.100 0.222 0.000 0.977 37 T CB -1.856 67.158 68.868 0.243 0.000 1.044 37 T HN 0.276 nan 8.240 nan 0.000 0.589 38 G N 2.455 111.361 108.800 0.177 0.000 2.425 38 G HA2 -0.313 3.656 3.960 0.015 0.000 0.290 38 G HA3 -0.313 3.656 3.960 0.015 0.000 0.290 38 G C 0.596 175.567 174.900 0.118 0.000 0.863 38 G CA 0.871 46.056 45.100 0.141 0.000 1.047 38 G HN 0.867 nan 8.290 nan 0.000 0.495 39 K N -1.565 118.879 120.400 0.074 0.000 2.438 39 K HA 0.487 4.815 4.320 0.015 0.000 0.206 39 K C 0.535 177.091 176.600 -0.073 0.000 1.081 39 K CA -0.118 56.167 56.287 -0.003 0.000 1.053 39 K CB 0.680 33.143 32.500 -0.063 0.000 0.908 39 K HN 0.307 nan 8.250 nan 0.000 0.556 40 M N 2.255 121.828 119.600 -0.046 0.000 2.210 40 M HA 0.336 4.825 4.480 0.015 0.000 0.235 40 M C -1.942 174.361 176.300 0.005 0.000 0.974 40 M CA -0.947 54.276 55.300 -0.128 0.000 1.043 40 M CB 0.763 33.220 32.600 -0.238 0.000 2.331 40 M HN 0.180 nan 8.290 nan 0.000 0.452 41 F N 4.540 124.469 119.950 -0.036 0.000 2.518 41 F HA 0.942 5.480 4.527 0.017 0.000 0.338 41 F C -0.449 175.333 175.800 -0.030 0.000 1.065 41 F CA -1.167 56.819 58.000 -0.024 0.000 1.012 41 F CB 0.757 39.723 39.000 -0.056 0.000 1.297 41 F HN 0.486 nan 8.300 nan 0.000 0.489 42 I N -0.123 120.573 120.570 0.210 0.000 2.785 42 I HA 0.755 4.934 4.170 0.015 0.000 0.302 42 I C -1.818 174.440 176.117 0.235 0.000 1.069 42 I CA -1.115 60.238 61.300 0.089 0.000 1.045 42 I CB 2.387 40.416 38.000 0.048 0.000 1.236 42 I HN 0.663 nan 8.210 nan 0.000 0.429 43 L N 3.390 124.730 121.223 0.194 0.000 2.401 43 L HA 0.542 4.890 4.340 0.015 0.000 0.266 43 L C -0.301 176.728 176.870 0.265 0.000 0.991 43 L CA -0.712 54.293 54.840 0.275 0.000 0.818 43 L CB 2.423 44.735 42.059 0.421 0.000 1.321 43 L HN 0.835 nan 8.230 nan 0.000 0.413 44 S N -0.727 115.088 115.700 0.190 0.000 2.422 44 S HA 0.393 4.872 4.470 0.015 0.000 0.308 44 S C -0.446 174.230 174.600 0.126 0.000 1.097 44 S CA -0.982 57.309 58.200 0.152 0.000 1.099 44 S CB 1.132 64.384 63.200 0.087 0.000 0.976 44 S HN 0.642 nan 8.310 nan 0.000 0.471 45 D N 2.946 123.439 120.400 0.156 0.000 2.274 45 D HA 0.202 4.851 4.640 0.015 0.000 0.256 45 D C 1.450 177.752 176.300 0.004 0.000 1.274 45 D CA 0.067 54.077 54.000 0.016 0.000 0.998 45 D CB -0.486 40.353 40.800 0.064 0.000 1.139 45 D HN 0.530 nan 8.370 nan 0.000 0.540 46 G N -1.808 106.984 108.800 -0.014 0.000 2.813 46 G HA2 -0.070 3.899 3.960 0.015 0.000 0.209 46 G HA3 -0.070 3.899 3.960 0.015 0.000 0.209 46 G C 0.833 175.725 174.900 -0.013 0.000 1.150 46 G CA 0.479 45.571 45.100 -0.014 0.000 0.785 46 G HN 0.698 nan 8.290 nan 0.000 0.535 47 E N -1.319 118.883 120.200 0.003 0.000 2.562 47 E HA 0.367 4.726 4.350 0.015 0.000 0.214 47 E C 1.458 178.069 176.600 0.018 0.000 0.979 47 E CA 0.376 56.780 56.400 0.005 0.000 1.002 47 E CB 0.300 30.003 29.700 0.006 0.000 1.048 47 E HN 0.276 nan 8.360 nan 0.000 0.488 48 G N 1.823 110.641 108.800 0.029 0.000 2.279 48 G HA2 -0.292 3.677 3.960 0.015 0.000 0.223 48 G HA3 -0.292 3.677 3.960 0.015 0.000 0.223 48 G C 0.250 175.183 174.900 0.055 0.000 1.015 48 G CA 0.035 45.157 45.100 0.037 0.000 0.621 48 G HN 0.189 nan 8.290 nan 0.000 0.506 49 K N 0.783 121.221 120.400 0.065 0.000 2.494 49 K HA 0.271 4.600 4.320 0.015 0.000 0.273 49 K C -0.264 176.406 176.600 0.115 0.000 0.970 49 K CA 0.377 56.710 56.287 0.078 0.000 0.963 49 K CB 0.140 32.690 32.500 0.083 0.000 0.913 49 K HN 0.286 nan 8.250 nan 0.000 0.502 50 N N -0.336 118.414 118.700 0.083 0.000 2.362 50 N HA 0.338 5.087 4.740 0.015 0.000 0.298 50 N C -0.806 174.707 175.510 0.006 0.000 1.048 50 N CA -0.336 52.760 53.050 0.077 0.000 0.858 50 N CB 1.988 40.500 38.487 0.041 0.000 1.218 50 N HN 0.633 nan 8.380 nan 0.000 0.488 51 G N -0.036 108.744 108.800 -0.034 0.000 2.415 51 G HA2 0.447 4.416 3.960 0.015 0.000 0.327 51 G HA3 0.447 4.416 3.960 0.015 0.000 0.327 51 G C -0.829 173.910 174.900 -0.269 0.000 1.182 51 G CA -0.391 44.500 45.100 -0.348 0.000 0.924 51 G HN 0.372 nan 8.290 nan 0.000 0.470 52 T N 2.466 116.845 114.554 -0.292 0.000 2.770 52 T HA 0.345 4.704 4.350 0.015 0.000 0.297 52 T C -0.094 174.401 174.700 -0.343 0.000 0.997 52 T CA -0.046 61.902 62.100 -0.254 0.000 0.949 52 T CB 0.654 69.419 68.868 -0.172 0.000 0.941 52 T HN 0.227 nan 8.240 nan 0.000 0.457 53 I N 3.616 123.895 120.570 -0.485 0.000 2.325 53 I HA 0.266 4.445 4.170 0.015 0.000 0.291 53 I C 0.550 176.338 176.117 -0.548 0.000 1.019 53 I CA -0.198 60.741 61.300 -0.603 0.000 1.302 53 I CB 0.982 38.332 38.000 -1.084 0.000 1.401 53 I HN 0.536 nan 8.210 nan 0.000 0.485 54 E N 5.633 125.637 120.200 -0.327 0.000 2.183 54 E HA 0.599 4.958 4.350 0.015 0.000 0.271 54 E C -1.333 175.179 176.600 -0.145 0.000 0.919 54 E CA -0.774 55.490 56.400 -0.225 0.000 0.781 54 E CB 1.701 31.305 29.700 -0.159 0.000 1.140 54 E HN 0.259 nan 8.360 nan 0.000 0.402 55 L N 3.254 124.422 121.223 -0.092 0.000 2.307 55 L HA 0.255 4.604 4.340 0.015 0.000 0.284 55 L C 1.012 177.880 176.870 -0.002 0.000 1.023 55 L CA -0.247 54.591 54.840 -0.003 0.000 0.810 55 L CB 1.102 43.203 42.059 0.069 0.000 1.231 55 L HN 0.662 nan 8.230 nan 0.000 0.423 56 M N 0.591 120.201 119.600 0.016 0.000 2.358 56 M HA 0.020 4.509 4.480 0.015 0.000 0.264 56 M C 0.093 176.405 176.300 0.020 0.000 1.064 56 M CA 1.234 56.540 55.300 0.010 0.000 1.093 56 M CB -0.394 32.216 32.600 0.017 0.000 1.401 56 M HN 0.516 nan 8.290 nan 0.000 0.440 57 E N -0.003 120.222 120.200 0.042 0.000 2.356 57 E HA 0.391 4.750 4.350 0.015 0.000 0.275 57 E C -2.397 174.246 176.600 0.072 0.000 0.904 57 E CA -1.809 54.621 56.400 0.050 0.000 0.757 57 E CB 2.284 32.016 29.700 0.053 0.000 1.232 57 E HN -0.002 nan 8.360 nan 0.000 0.442 58 P HA 0.056 nan 4.420 nan 0.000 0.266 58 P C 0.019 177.376 177.300 0.095 0.000 1.195 58 P CA 0.013 63.158 63.100 0.075 0.000 0.768 58 P CB 0.688 32.423 31.700 0.059 0.000 0.838 59 L N 2.908 124.194 121.223 0.105 0.000 2.455 59 L HA -0.038 4.311 4.340 0.015 0.000 0.272 59 L C 1.424 178.348 176.870 0.091 0.000 1.174 59 L CA 0.231 55.140 54.840 0.115 0.000 0.869 59 L CB -0.091 42.018 42.059 0.082 0.000 1.130 59 L HN 0.362 nan 8.230 nan 0.000 0.474 60 D N 1.060 121.523 120.400 0.104 0.000 2.129 60 D HA -0.073 4.575 4.640 0.015 0.000 0.220 60 D C 0.524 176.860 176.300 0.061 0.000 0.988 60 D CA 0.934 54.977 54.000 0.071 0.000 0.904 60 D CB 0.108 40.945 40.800 0.063 0.000 1.018 60 D HN 0.653 nan 8.370 nan 0.000 0.444 61 E N 0.700 120.943 120.200 0.072 0.000 2.869 61 E HA 0.345 4.704 4.350 0.015 0.000 0.258 61 E C -0.632 175.987 176.600 0.032 0.000 1.354 61 E CA -0.435 55.995 56.400 0.050 0.000 1.065 61 E CB 0.029 29.760 29.700 0.051 0.000 1.215 61 E HN 0.039 nan 8.360 nan 0.000 0.659 62 E N 0.171 120.376 120.200 0.009 0.000 2.089 62 E HA 0.292 4.651 4.350 0.015 0.000 0.284 62 E C -0.283 176.281 176.600 -0.059 0.000 1.023 62 E CA -0.166 56.218 56.400 -0.027 0.000 0.819 62 E CB 0.662 30.350 29.700 -0.020 0.000 1.076 62 E HN 0.304 nan 8.360 nan 0.000 0.396 63 I N 2.062 122.541 120.570 -0.153 0.000 3.211 63 I HA 0.273 4.452 4.170 0.015 0.000 0.297 63 I C 0.440 176.450 176.117 -0.177 0.000 1.095 63 I CA -0.048 61.108 61.300 -0.240 0.000 1.239 63 I CB 0.753 38.392 38.000 -0.602 0.000 1.455 63 I HN 0.656 nan 8.210 nan 0.000 0.630 64 S N 1.140 116.744 115.700 -0.160 0.000 2.769 64 S HA 0.488 4.967 4.470 0.015 0.000 0.283 64 S C -0.531 174.033 174.600 -0.060 0.000 0.936 64 S CA -0.587 57.556 58.200 -0.095 0.000 0.893 64 S CB 0.291 63.459 63.200 -0.054 0.000 1.125 64 S HN 1.810 nan 8.310 nan 0.000 0.464 65 G N 1.242 110.021 108.800 -0.035 0.000 2.698 65 G HA2 -0.012 3.957 3.960 0.015 0.000 0.233 65 G HA3 -0.012 3.957 3.960 0.015 0.000 0.233 65 G C -0.471 174.414 174.900 -0.024 0.000 1.352 65 G CA -0.379 44.717 45.100 -0.007 0.000 0.879 65 G HN 1.529 nan 8.290 nan 0.000 0.567 66 I N 0.553 121.120 120.570 -0.005 0.000 2.618 66 I HA 0.357 4.536 4.170 0.015 0.000 0.284 66 I C 1.007 177.011 176.117 -0.189 0.000 1.146 66 I CA 0.008 61.255 61.300 -0.088 0.000 1.425 66 I CB 0.321 38.304 38.000 -0.029 0.000 1.383 66 I HN 0.466 nan 8.210 nan 0.000 0.562 67 V N 6.356 126.123 119.914 -0.246 0.000 2.789 67 V HA 0.369 4.498 4.120 0.015 0.000 0.311 67 V C -0.139 175.808 176.094 -0.245 0.000 1.073 67 V CA -0.872 61.315 62.300 -0.189 0.000 0.921 67 V CB 2.487 34.254 31.823 -0.094 0.000 1.009 67 V HN 0.751 nan 8.190 nan 0.000 0.426 68 E N 2.671 122.792 120.200 -0.131 0.000 2.145 68 E HA 0.672 5.031 4.350 0.015 0.000 0.270 68 E C -1.680 175.016 176.600 0.160 0.000 0.906 68 E CA -0.372 55.996 56.400 -0.055 0.000 0.761 68 E CB 1.926 31.648 29.700 0.036 0.000 1.116 68 E HN 0.460 nan 8.360 nan 0.000 0.408 69 V N 4.402 124.436 119.914 0.201 0.000 2.667 69 V HA 0.461 4.589 4.120 0.015 0.000 0.308 69 V C -0.405 175.815 176.094 0.210 0.000 1.048 69 V CA -0.785 61.671 62.300 0.261 0.000 0.928 69 V CB 1.921 33.918 31.823 0.289 0.000 1.004 69 V HN 0.545 nan 8.190 nan 0.000 0.444 70 V N 2.519 122.544 119.914 0.184 0.000 2.680 70 V HA 1.030 5.159 4.120 0.015 0.000 0.309 70 V C 0.418 176.583 176.094 0.119 0.000 1.052 70 V CA 0.423 62.807 62.300 0.140 0.000 0.908 70 V CB 1.605 33.498 31.823 0.117 0.000 1.001 70 V HN 1.185 nan 8.190 nan 0.000 0.431 71 G N 3.556 112.412 108.800 0.094 0.000 2.340 71 G HA2 0.488 4.457 3.960 0.015 0.000 0.299 71 G HA3 0.488 4.457 3.960 0.015 0.000 0.299 71 G C -1.757 173.177 174.900 0.058 0.000 1.291 71 G CA -0.901 44.240 45.100 0.067 0.000 0.841 71 G HN 0.684 nan 8.290 nan 0.000 0.500 72 R N -0.018 120.506 120.500 0.040 0.000 2.445 72 R HA 0.623 4.971 4.340 0.015 0.000 0.308 72 R C -0.391 175.926 176.300 0.027 0.000 0.961 72 R CA -0.546 55.581 56.100 0.045 0.000 0.862 72 R CB 1.750 32.075 30.300 0.041 0.000 1.144 72 R HN 0.389 nan 8.270 nan 0.000 0.447 73 V N 4.524 124.466 119.914 0.047 0.000 2.540 73 V HA -0.015 4.114 4.120 0.015 0.000 0.297 73 V C 1.010 177.110 176.094 0.010 0.000 1.024 73 V CA 0.326 62.643 62.300 0.028 0.000 1.105 73 V CB 0.720 32.592 31.823 0.082 0.000 0.938 73 V HN 0.993 nan 8.190 nan 0.000 0.482 74 T N 2.800 117.343 114.554 -0.018 0.000 2.788 74 T HA 0.480 4.838 4.350 0.015 0.000 0.280 74 T C 1.301 175.991 174.700 -0.017 0.000 0.984 74 T CA -0.076 62.011 62.100 -0.021 0.000 0.972 74 T CB 1.340 70.184 68.868 -0.039 0.000 1.039 74 T HN 0.743 nan 8.240 nan 0.000 0.530 75 A N 0.128 122.937 122.820 -0.017 0.000 2.015 75 A HA 0.067 4.395 4.320 0.015 0.000 0.219 75 A C 1.950 179.521 177.584 -0.021 0.000 1.163 75 A CA 0.791 52.818 52.037 -0.016 0.000 0.646 75 A CB -0.582 18.410 19.000 -0.015 0.000 0.806 75 A HN 0.792 nan 8.150 nan 0.000 0.448 76 K N -0.257 120.126 120.400 -0.029 0.000 2.708 76 K HA 0.371 4.700 4.320 0.015 0.000 0.219 76 K C 0.458 177.032 176.600 -0.044 0.000 1.068 76 K CA 0.405 56.671 56.287 -0.035 0.000 1.212 76 K CB -0.350 32.127 32.500 -0.040 0.000 0.978 76 K HN 0.570 nan 8.250 nan 0.000 0.475 77 A N 1.257 124.054 122.820 -0.038 0.000 2.783 77 A HA -0.191 4.138 4.320 0.015 0.000 0.292 77 A C 0.508 178.041 177.584 -0.085 0.000 1.495 77 A CA 1.474 53.483 52.037 -0.046 0.000 0.787 77 A CB -2.322 16.654 19.000 -0.040 0.000 1.017 77 A HN 0.529 nan 8.150 nan 0.000 0.516 78 T N -2.892 111.607 114.554 -0.092 0.000 2.910 78 T HA 0.808 5.167 4.350 0.015 0.000 0.287 78 T C -0.174 174.448 174.700 -0.131 0.000 1.050 78 T CA -0.628 61.388 62.100 -0.141 0.000 1.011 78 T CB 1.783 70.567 68.868 -0.139 0.000 1.195 78 T HN 0.653 nan 8.240 nan 0.000 0.540 79 I N 1.435 121.901 120.570 -0.173 0.000 2.355 79 I HA 0.339 4.517 4.170 0.015 0.000 0.288 79 I C -0.661 175.391 176.117 -0.108 0.000 0.999 79 I CA -0.973 60.251 61.300 -0.127 0.000 1.163 79 I CB 1.630 39.541 38.000 -0.147 0.000 1.316 79 I HN 0.511 nan 8.210 nan 0.000 0.454 80 L N 7.888 129.076 121.223 -0.059 0.000 2.363 80 L HA 0.241 4.590 4.340 0.015 0.000 0.286 80 L C 0.150 177.014 176.870 -0.010 0.000 1.106 80 L CA 0.071 54.886 54.840 -0.042 0.000 0.859 80 L CB 0.364 42.410 42.059 -0.021 0.000 1.223 80 L HN 0.735 nan 8.230 nan 0.000 0.446 81 C N 4.370 123.665 119.300 -0.009 0.000 2.624 81 C HA 0.220 4.689 4.460 0.015 0.000 0.397 81 C C 1.881 176.930 174.990 0.098 0.000 1.331 81 C CA 0.237 59.291 59.018 0.059 0.000 1.716 81 C CB -0.747 27.044 27.740 0.085 0.000 2.452 81 C HN 0.997 nan 8.230 nan 0.000 0.586 82 T N 1.815 116.428 114.554 0.098 0.000 3.051 82 T HA 0.212 4.571 4.350 0.015 0.000 0.255 82 T C 0.516 175.275 174.700 0.097 0.000 1.085 82 T CA 0.674 62.825 62.100 0.085 0.000 1.109 82 T CB -0.130 68.776 68.868 0.063 0.000 0.921 82 T HN 1.083 nan 8.240 nan 0.000 0.488 83 S N 0.261 116.043 115.700 0.137 0.000 2.578 83 S HA 0.606 5.085 4.470 0.015 0.000 0.272 83 S C -1.920 172.806 174.600 0.210 0.000 1.145 83 S CA -1.152 57.105 58.200 0.094 0.000 0.835 83 S CB 1.286 64.508 63.200 0.036 0.000 1.104 83 S HN 0.731 nan 8.310 nan 0.000 0.458 84 Y N -0.787 119.568 120.300 0.093 0.000 2.581 84 Y HA 0.878 5.433 4.550 0.009 0.000 0.337 84 Y C -1.701 174.246 175.900 0.077 0.000 1.108 84 Y CA -1.227 56.936 58.100 0.105 0.000 1.033 84 Y CB 0.832 39.380 38.460 0.147 0.000 1.318 84 Y HN 0.684 nan 8.280 nan 0.000 0.459 85 V N 2.274 122.356 119.914 0.279 0.000 3.007 85 V HA 0.443 4.572 4.120 0.015 0.000 0.311 85 V C -1.202 175.055 176.094 0.271 0.000 1.120 85 V CA -0.784 61.627 62.300 0.185 0.000 0.980 85 V CB 2.440 34.345 31.823 0.137 0.000 1.033 85 V HN 0.896 nan 8.190 nan 0.000 0.429 86 Q N 2.894 122.826 119.800 0.218 0.000 2.325 86 Q HA 0.480 4.829 4.340 0.015 0.000 0.262 86 Q C -1.184 174.978 176.000 0.270 0.000 0.968 86 Q CA -0.527 55.394 55.803 0.197 0.000 0.877 86 Q CB 1.490 30.302 28.738 0.122 0.000 1.253 86 Q HN 0.558 nan 8.270 nan 0.000 0.448 87 F N 2.012 121.910 119.950 -0.086 0.000 2.563 87 F HA 0.035 4.570 4.527 0.013 0.000 0.363 87 F C 0.500 176.244 175.800 -0.093 0.000 1.123 87 F CA -0.362 57.548 58.000 -0.150 0.000 1.307 87 F CB 0.237 39.070 39.000 -0.279 0.000 1.115 87 F HN 0.230 nan 8.300 nan 0.000 0.592 88 K N 2.527 122.920 120.400 -0.012 0.000 2.312 88 K HA 0.216 4.545 4.320 0.015 0.000 0.287 88 K C 0.285 176.896 176.600 0.018 0.000 1.062 88 K CA 0.086 56.362 56.287 -0.018 0.000 0.934 88 K CB 0.244 32.698 32.500 -0.076 0.000 1.027 88 K HN 0.559 nan 8.250 nan 0.000 0.478 89 E N 1.059 121.285 120.200 0.043 0.000 2.601 89 E HA -0.048 4.311 4.350 0.015 0.000 0.219 89 E C -0.111 176.501 176.600 0.020 0.000 0.964 89 E CA 0.088 56.528 56.400 0.066 0.000 1.050 89 E CB 0.480 30.242 29.700 0.104 0.000 1.068 89 E HN 0.638 nan 8.360 nan 0.000 0.496 90 D N 0.462 120.857 120.400 -0.008 0.000 2.393 90 D HA -0.176 4.473 4.640 0.015 0.000 0.220 90 D C 1.575 177.815 176.300 -0.099 0.000 0.974 90 D CA 0.975 54.952 54.000 -0.039 0.000 0.931 90 D CB 0.032 40.811 40.800 -0.034 0.000 0.889 90 D HN -0.013 nan 8.370 nan 0.000 0.512 91 S N -1.388 114.224 115.700 -0.148 0.000 2.691 91 S HA 0.077 4.556 4.470 0.015 0.000 0.241 91 S C 0.063 174.270 174.600 -0.655 0.000 1.077 91 S CA -0.257 57.695 58.200 -0.413 0.000 0.900 91 S CB 0.124 63.066 63.200 -0.430 0.000 0.805 91 S HN 0.325 nan 8.310 nan 0.000 0.529 92 H N 1.192 120.286 119.070 0.039 0.000 2.930 92 H HA 0.403 4.968 4.556 0.014 0.000 0.371 92 H C -3.015 172.367 175.328 0.090 0.000 1.169 92 H CA -1.908 54.175 56.048 0.058 0.000 1.157 92 H CB 1.346 31.145 29.762 0.061 0.000 1.789 92 H HN 0.245 nan 8.280 nan 0.000 0.547 93 P HA 0.042 nan 4.420 nan 0.000 0.282 93 P C -0.260 177.192 177.300 0.252 0.000 1.262 93 P CA -0.327 62.883 63.100 0.183 0.000 0.773 93 P CB 0.508 32.277 31.700 0.115 0.000 0.879 94 F N 3.987 123.998 119.950 0.102 0.000 2.541 94 F HA 0.051 4.586 4.527 0.014 0.000 0.378 94 F C 0.702 176.549 175.800 0.080 0.000 1.068 94 F CA -0.624 57.443 58.000 0.111 0.000 1.199 94 F CB -0.183 38.914 39.000 0.162 0.000 1.091 94 F HN 0.238 nan 8.300 nan 0.000 0.555 95 D N 6.789 127.014 120.400 -0.293 0.000 2.416 95 D HA -0.024 4.625 4.640 0.015 0.000 0.240 95 D C 1.105 177.023 176.300 -0.637 0.000 1.250 95 D CA -0.087 53.709 54.000 -0.340 0.000 0.967 95 D CB 0.210 40.911 40.800 -0.165 0.000 1.059 95 D HN 0.646 nan 8.370 nan 0.000 0.512 96 L N 4.027 124.940 121.223 -0.517 0.000 2.191 96 L HA 0.069 4.418 4.340 0.015 0.000 0.212 96 L C 2.096 178.867 176.870 -0.166 0.000 1.103 96 L CA 1.860 56.474 54.840 -0.378 0.000 0.769 96 L CB -0.501 41.449 42.059 -0.182 0.000 0.908 96 L HN 0.504 nan 8.230 nan 0.000 0.438 97 G N -1.122 107.595 108.800 -0.139 0.000 2.430 97 G HA2 -0.191 3.778 3.960 0.015 0.000 0.216 97 G HA3 -0.191 3.778 3.960 0.015 0.000 0.216 97 G C 1.484 176.332 174.900 -0.087 0.000 1.146 97 G CA 0.678 45.727 45.100 -0.085 0.000 0.793 97 G HN 0.373 nan 8.290 nan 0.000 0.537 98 L N -0.259 120.898 121.223 -0.111 0.000 2.044 98 L HA 0.093 4.442 4.340 0.015 0.000 0.205 98 L C 2.443 179.271 176.870 -0.071 0.000 1.075 98 L CA 1.468 56.259 54.840 -0.082 0.000 0.747 98 L CB -1.030 40.983 42.059 -0.077 0.000 0.903 98 L HN 0.314 nan 8.230 nan 0.000 0.435 99 Y N 0.711 120.878 120.300 -0.222 0.000 2.139 99 Y HA -0.368 4.190 4.550 0.013 0.000 0.282 99 Y C 2.535 178.392 175.900 -0.072 0.000 1.179 99 Y CA 2.323 60.355 58.100 -0.113 0.000 1.161 99 Y CB -0.682 37.687 38.460 -0.150 0.000 0.970 99 Y HN 0.485 nan 8.280 nan 0.000 0.511 100 N N -0.196 118.374 118.700 -0.217 0.000 2.120 100 N HA -0.177 4.572 4.740 0.015 0.000 0.188 100 N C 1.731 177.126 175.510 -0.192 0.000 1.024 100 N CA 1.497 54.409 53.050 -0.231 0.000 0.852 100 N CB -0.174 38.254 38.487 -0.100 0.000 1.003 100 N HN 0.311 nan 8.380 nan 0.000 0.424 101 E N 0.037 120.159 120.200 -0.131 0.000 2.153 101 E HA -0.093 4.266 4.350 0.015 0.000 0.194 101 E C 1.822 178.362 176.600 -0.101 0.000 0.988 101 E CA 0.865 57.214 56.400 -0.084 0.000 0.811 101 E CB -0.392 29.279 29.700 -0.049 0.000 0.746 101 E HN 0.482 nan 8.360 nan 0.000 0.466 102 A N 0.797 123.518 122.820 -0.165 0.000 1.873 102 A HA -0.137 4.192 4.320 0.015 0.000 0.215 102 A C 2.591 180.025 177.584 -0.250 0.000 1.186 102 A CA 1.473 53.401 52.037 -0.182 0.000 0.616 102 A CB -0.740 18.150 19.000 -0.184 0.000 0.823 102 A HN 0.140 nan 8.150 nan 0.000 0.442 103 V N 0.206 119.895 119.914 -0.376 0.000 2.380 103 V HA -0.320 3.809 4.120 0.015 0.000 0.251 103 V C 2.414 178.471 176.094 -0.062 0.000 1.063 103 V CA 2.544 64.663 62.300 -0.301 0.000 1.055 103 V CB -0.755 30.849 31.823 -0.365 0.000 0.657 103 V HN 0.578 nan 8.190 nan 0.000 0.455 104 K N -0.366 120.010 120.400 -0.041 0.000 2.167 104 K HA 0.081 4.410 4.320 0.015 0.000 0.203 104 K C 1.989 178.628 176.600 0.065 0.000 1.052 104 K CA 1.030 57.348 56.287 0.051 0.000 0.956 104 K CB -0.175 32.337 32.500 0.019 0.000 0.735 104 K HN 0.378 nan 8.250 nan 0.000 0.451 105 I N 0.912 121.511 120.570 0.048 0.000 2.252 105 I HA -0.274 3.905 4.170 0.015 0.000 0.245 105 I C 2.170 178.395 176.117 0.180 0.000 1.102 105 I CA 1.190 62.604 61.300 0.189 0.000 1.385 105 I CB -0.238 37.835 38.000 0.122 0.000 1.064 105 I HN 0.113 nan 8.210 nan 0.000 0.414 106 I N 0.342 120.850 120.570 -0.103 0.000 2.113 106 I HA -0.394 3.784 4.170 0.015 0.000 0.242 106 I C 2.641 178.632 176.117 -0.209 0.000 1.064 106 I CA 1.599 62.728 61.300 -0.286 0.000 1.320 106 I CB -0.527 37.071 38.000 -0.669 0.000 1.028 106 I HN 0.331 nan 8.210 nan 0.000 0.406 107 H N -0.198 118.882 119.070 0.017 0.000 2.428 107 H HA -0.108 4.456 4.556 0.013 0.000 0.296 107 H C 1.612 176.910 175.328 -0.049 0.000 1.062 107 H CA 1.158 57.220 56.048 0.023 0.000 1.350 107 H CB -0.243 29.536 29.762 0.029 0.000 1.403 107 H HN 0.367 nan 8.280 nan 0.000 0.533 108 D N 0.134 120.509 120.400 -0.042 0.000 2.269 108 D HA -0.062 4.587 4.640 0.015 0.000 0.208 108 D C -0.058 175.806 176.300 -0.728 0.000 0.963 108 D CA 0.718 54.474 54.000 -0.407 0.000 0.864 108 D CB -0.008 40.420 40.800 -0.620 0.000 0.936 108 D HN 0.251 nan 8.370 nan 0.000 0.505 109 F N 0.008 119.952 119.950 -0.010 0.000 2.564 109 F HA 0.260 4.795 4.527 0.014 0.000 0.329 109 F C -1.631 174.150 175.800 -0.031 0.000 1.458 109 F CA -1.864 56.102 58.000 -0.057 0.000 1.117 109 F CB 1.312 40.324 39.000 0.020 0.000 1.383 109 F HN -0.179 nan 8.300 nan 0.000 0.571 110 P HA -0.235 nan 4.420 nan 0.000 0.221 110 P C 1.243 178.601 177.300 0.098 0.000 1.145 110 P CA 1.365 64.531 63.100 0.111 0.000 0.795 110 P CB 0.272 32.020 31.700 0.080 0.000 0.775 111 Q N -0.367 119.411 119.800 -0.037 0.000 2.364 111 Q HA -0.083 4.266 4.340 0.015 0.000 0.207 111 Q C 1.402 177.539 176.000 0.229 0.000 0.970 111 Q CA 1.173 56.938 55.803 -0.064 0.000 0.888 111 Q CB -1.170 27.378 28.738 -0.316 0.000 0.951 111 Q HN 0.401 nan 8.270 nan 0.000 0.469 112 F N -0.949 119.095 119.950 0.156 0.000 2.653 112 F HA 0.288 4.824 4.527 0.014 0.000 0.304 112 F C -0.252 175.655 175.800 0.179 0.000 1.092 112 F CA -0.774 57.301 58.000 0.126 0.000 1.279 112 F CB 0.737 39.795 39.000 0.097 0.000 1.044 112 F HN -0.049 nan 8.300 nan 0.000 0.564 113 Y N 1.326 121.754 120.300 0.214 0.000 2.574 113 Y HA 0.274 4.831 4.550 0.012 0.000 0.299 113 Y C -3.015 172.934 175.900 0.081 0.000 1.130 113 Y CA -2.057 56.112 58.100 0.115 0.000 1.368 113 Y CB 0.579 39.089 38.460 0.085 0.000 1.129 113 Y HN -0.132 nan 8.280 nan 0.000 0.540 114 P HA 0.326 nan 4.420 nan 0.000 0.271 114 P C -0.477 176.864 177.300 0.069 0.000 1.218 114 P CA 0.194 63.337 63.100 0.071 0.000 0.780 114 P CB 0.955 32.675 31.700 0.033 0.000 0.901 115 L N 1.034 122.323 121.223 0.108 0.000 3.293 115 L HA 0.395 4.744 4.340 0.015 0.000 0.345 115 L C 0.703 177.645 176.870 0.121 0.000 1.311 115 L CA -0.164 54.751 54.840 0.125 0.000 0.846 115 L CB 0.549 42.723 42.059 0.191 0.000 1.293 115 L HN 0.488 nan 8.230 nan 0.000 0.601 116 G N -0.666 108.187 108.800 0.088 0.000 3.122 116 G HA2 0.849 4.818 3.960 0.015 0.000 0.180 116 G HA3 0.849 4.818 3.960 0.015 0.000 0.180 116 G C 0.060 174.994 174.900 0.057 0.000 1.279 116 G CA -0.804 44.343 45.100 0.078 0.000 0.987 116 G HN -0.000 nan 8.290 nan 0.000 0.589 117 I N 0.000 120.598 120.570 0.047 0.000 2.984 117 I HA 0.000 4.179 4.170 0.015 0.000 0.288 117 I CA 0.000 61.322 61.300 0.036 0.000 1.566 117 I CB 0.000 38.018 38.000 0.029 0.000 1.214 117 I HN 0.000 nan 8.210 nan 0.000 0.494