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 3qir_1_D DATA FIRST_RESID 3 DATA SEQUENCE DCVLDVMHAI YQQNKEHFQD ECTKLLVGNI VITRYNNRTY RIDDVDWNKT DATA SEQUENCE PKDSFTMSDG KEITFLEYYS KNYGITVKEE DQPLLIHRPX ERQDNHGMLL DATA SEQUENCE KGEILLLPEL SFMTGI 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 0.000 176.292 176.300 -0.013 0.000 2.045 3 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 3 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 4 C N 2.446 121.737 119.300 -0.015 0.000 2.648 4 C HA 0.372 4.835 4.460 0.005 0.000 0.415 4 C C 2.382 177.345 174.990 -0.044 0.000 1.366 4 C CA -0.232 58.770 59.018 -0.027 0.000 1.756 4 C CB -0.798 26.928 27.740 -0.023 0.000 2.549 4 C HN 0.272 nan 8.230 nan 0.000 0.597 5 V N 6.265 126.149 119.914 -0.051 0.000 2.324 5 V HA -0.226 3.897 4.120 0.005 0.000 0.250 5 V C 2.202 178.229 176.094 -0.112 0.000 1.060 5 V CA 2.215 64.476 62.300 -0.064 0.000 1.042 5 V CB -0.977 30.814 31.823 -0.054 0.000 0.650 5 V HN 0.929 nan 8.190 nan 0.000 0.450 6 L N 0.353 121.484 121.223 -0.153 0.000 2.083 6 L HA -0.163 4.180 4.340 0.005 0.000 0.209 6 L C 2.100 178.711 176.870 -0.433 0.000 1.083 6 L CA 2.013 56.666 54.840 -0.312 0.000 0.752 6 L CB -0.927 40.959 42.059 -0.288 0.000 0.899 6 L HN 0.324 nan 8.230 nan 0.000 0.433 7 D N -1.020 119.266 120.400 -0.189 0.000 2.117 7 D HA -0.146 4.496 4.640 0.005 0.000 0.197 7 D C 2.339 178.630 176.300 -0.016 0.000 0.987 7 D CA 1.557 55.530 54.000 -0.046 0.000 0.829 7 D CB -0.249 40.559 40.800 0.014 0.000 0.961 7 D HN 0.254 nan 8.370 nan 0.000 0.460 8 V N 1.116 121.007 119.914 -0.039 0.000 2.295 8 V HA -0.262 3.861 4.120 0.005 0.000 0.246 8 V C 2.576 178.666 176.094 -0.007 0.000 1.049 8 V CA 1.425 63.717 62.300 -0.014 0.000 1.024 8 V CB -0.441 31.369 31.823 -0.021 0.000 0.648 8 V HN 0.200 nan 8.190 nan 0.000 0.447 9 M N -1.085 118.481 119.600 -0.057 0.000 2.108 9 M HA -0.184 4.299 4.480 0.005 0.000 0.261 9 M C 2.333 178.672 176.300 0.065 0.000 1.066 9 M CA 1.757 57.035 55.300 -0.036 0.000 1.107 9 M CB -0.667 31.862 32.600 -0.119 0.000 1.356 9 M HN 0.408 nan 8.290 nan 0.000 0.406 10 H N -0.113 118.981 119.070 0.040 0.000 2.353 10 H HA -0.026 4.533 4.556 0.005 0.000 0.300 10 H C 2.226 177.621 175.328 0.112 0.000 1.090 10 H CA 1.768 57.856 56.048 0.066 0.000 1.327 10 H CB -0.623 29.154 29.762 0.024 0.000 1.383 10 H HN 0.405 nan 8.280 nan 0.000 0.508 11 A N 0.733 123.666 122.820 0.187 0.000 1.898 11 A HA -0.096 4.227 4.320 0.005 0.000 0.216 11 A C 2.647 180.287 177.584 0.092 0.000 1.181 11 A CA 1.346 53.452 52.037 0.114 0.000 0.620 11 A CB -0.732 18.311 19.000 0.071 0.000 0.819 11 A HN 0.314 nan 8.150 nan 0.000 0.442 12 I N -2.118 118.506 120.570 0.089 0.000 2.315 12 I HA -0.232 3.941 4.170 0.005 0.000 0.248 12 I C 2.429 178.591 176.117 0.076 0.000 1.117 12 I CA 1.537 62.873 61.300 0.060 0.000 1.404 12 I CB -0.438 37.589 38.000 0.045 0.000 1.071 12 I HN 0.509 nan 8.210 nan 0.000 0.419 13 Y N 1.655 121.972 120.300 0.030 0.000 2.145 13 Y HA -0.333 4.219 4.550 0.005 0.000 0.286 13 Y C 2.699 178.610 175.900 0.018 0.000 1.145 13 Y CA 1.757 59.874 58.100 0.029 0.000 1.148 13 Y CB -0.206 38.293 38.460 0.065 0.000 0.981 13 Y HN 0.075 nan 8.280 nan 0.000 0.507 14 Q N 0.352 120.197 119.800 0.075 0.000 2.096 14 Q HA -0.217 4.126 4.340 0.005 0.000 0.204 14 Q C 2.204 178.159 176.000 -0.075 0.000 0.982 14 Q CA 1.940 57.740 55.803 -0.006 0.000 0.850 14 Q CB -0.420 28.360 28.738 0.071 0.000 0.901 14 Q HN 0.525 nan 8.270 nan 0.000 0.422 15 Q N -0.227 119.546 119.800 -0.046 0.000 2.119 15 Q HA 0.008 4.351 4.340 0.005 0.000 0.201 15 Q C 1.671 177.632 176.000 -0.064 0.000 0.972 15 Q CA 1.151 56.928 55.803 -0.045 0.000 0.847 15 Q CB -0.101 28.619 28.738 -0.029 0.000 0.903 15 Q HN 0.419 nan 8.270 nan 0.000 0.433 16 N N -0.278 118.353 118.700 -0.115 0.000 2.270 16 N HA -0.131 4.611 4.740 0.005 0.000 0.181 16 N C 1.464 176.899 175.510 -0.126 0.000 1.016 16 N CA 0.766 53.747 53.050 -0.116 0.000 0.870 16 N CB 0.039 38.434 38.487 -0.153 0.000 0.979 16 N HN 0.213 nan 8.380 nan 0.000 0.431 17 K N 1.605 121.833 120.400 -0.287 0.000 2.025 17 K HA -0.163 4.159 4.320 0.005 0.000 0.207 17 K C 2.239 178.758 176.600 -0.134 0.000 1.049 17 K CA 1.706 57.838 56.287 -0.258 0.000 0.933 17 K CB -0.020 32.243 32.500 -0.395 0.000 0.714 17 K HN 0.149 nan 8.250 nan 0.000 0.438 18 E N 0.476 120.592 120.200 -0.139 0.000 2.085 18 E HA -0.268 4.084 4.350 0.005 0.000 0.194 18 E C 1.743 178.271 176.600 -0.120 0.000 0.994 18 E CA 1.947 58.258 56.400 -0.148 0.000 0.801 18 E CB -1.122 28.526 29.700 -0.086 0.000 0.743 18 E HN 0.664 nan 8.360 nan 0.000 0.453 19 H N -0.934 118.064 119.070 -0.119 0.000 2.353 19 H HA -0.046 4.513 4.556 0.005 0.000 0.300 19 H C 1.887 177.171 175.328 -0.074 0.000 1.090 19 H CA 2.169 58.168 56.048 -0.082 0.000 1.327 19 H CB -0.407 29.326 29.762 -0.049 0.000 1.383 19 H HN 0.473 nan 8.280 nan 0.000 0.508 20 F N 1.115 120.974 119.950 -0.152 0.000 2.102 20 F HA -0.182 4.348 4.527 0.005 0.000 0.298 20 F C 2.233 177.855 175.800 -0.295 0.000 1.105 20 F CA 1.819 59.701 58.000 -0.197 0.000 1.239 20 F CB -0.571 38.316 39.000 -0.189 0.000 0.991 20 F HN 0.232 nan 8.300 nan 0.000 0.474 21 Q N 0.003 119.250 119.800 -0.922 0.000 2.084 21 Q HA -0.194 4.149 4.340 0.005 0.000 0.202 21 Q C 1.831 177.501 176.000 -0.550 0.000 0.978 21 Q CA 1.710 56.745 55.803 -1.279 0.000 0.844 21 Q CB -0.334 27.462 28.738 -1.570 0.000 0.898 21 Q HN 0.432 nan 8.270 nan 0.000 0.426 22 D N 0.525 120.694 120.400 -0.385 0.000 2.144 22 D HA -0.149 4.493 4.640 0.005 0.000 0.200 22 D C 1.547 177.717 176.300 -0.217 0.000 0.978 22 D CA 0.901 54.765 54.000 -0.227 0.000 0.833 22 D CB -0.085 40.593 40.800 -0.204 0.000 0.961 22 D HN 0.284 nan 8.370 nan 0.000 0.470 23 E N -0.306 119.711 120.200 -0.306 0.000 2.072 23 E HA -0.138 4.215 4.350 0.005 0.000 0.191 23 E C 1.917 178.435 176.600 -0.137 0.000 0.985 23 E CA 0.708 56.967 56.400 -0.234 0.000 0.801 23 E CB 0.098 29.652 29.700 -0.243 0.000 0.750 23 E HN 0.194 nan 8.360 nan 0.000 0.452 24 C N 0.269 119.472 119.300 -0.161 0.000 2.453 24 C HA -0.122 4.341 4.460 0.005 0.000 0.277 24 C C 3.064 178.057 174.990 0.004 0.000 1.262 24 C CA 1.619 60.605 59.018 -0.053 0.000 1.718 24 C CB -1.166 26.570 27.740 -0.007 0.000 2.031 24 C HN 0.697 nan 8.230 nan 0.000 0.480 25 T N 0.547 115.131 114.554 0.049 0.000 2.708 25 T HA -0.140 4.213 4.350 0.005 0.000 0.266 25 T C 2.057 176.754 174.700 -0.005 0.000 1.037 25 T CA 2.642 64.769 62.100 0.044 0.000 1.146 25 T CB -0.591 68.336 68.868 0.098 0.000 0.865 25 T HN 0.584 nan 8.240 nan 0.000 0.435 26 K N 1.189 121.572 120.400 -0.029 0.000 2.044 26 K HA 0.045 4.368 4.320 0.005 0.000 0.210 26 K C 2.370 178.956 176.600 -0.024 0.000 1.049 26 K CA 1.816 58.083 56.287 -0.032 0.000 0.927 26 K CB -1.502 30.968 32.500 -0.051 0.000 0.713 26 K HN 0.486 nan 8.250 nan 0.000 0.443 27 L N -0.487 120.721 121.223 -0.026 0.000 2.093 27 L HA 0.062 4.405 4.340 0.005 0.000 0.208 27 L C 2.396 179.257 176.870 -0.016 0.000 1.085 27 L CA 1.431 56.261 54.840 -0.017 0.000 0.755 27 L CB 0.043 42.094 42.059 -0.014 0.000 0.904 27 L HN 0.405 nan 8.230 nan 0.000 0.435 28 L N -1.843 119.367 121.223 -0.022 0.000 2.316 28 L HA 0.100 4.443 4.340 0.005 0.000 0.207 28 L C 0.597 177.453 176.870 -0.023 0.000 1.070 28 L CA -0.221 54.602 54.840 -0.029 0.000 0.820 28 L CB 0.125 42.152 42.059 -0.053 0.000 0.992 28 L HN -0.204 nan 8.230 nan 0.000 0.466 29 V N 1.365 121.267 119.914 -0.020 0.000 2.493 29 V HA 0.203 4.326 4.120 0.005 0.000 0.292 29 V C 1.255 177.348 176.094 -0.002 0.000 1.016 29 V CA 1.301 63.594 62.300 -0.012 0.000 1.097 29 V CB 0.029 31.846 31.823 -0.010 0.000 0.947 29 V HN 0.647 nan 8.190 nan 0.000 0.479 30 G N 3.906 112.710 108.800 0.007 0.000 2.232 30 G HA2 -0.234 3.729 3.960 0.005 0.000 0.226 30 G HA3 -0.234 3.729 3.960 0.005 0.000 0.226 30 G C 0.391 175.298 174.900 0.013 0.000 0.996 30 G CA 0.125 45.233 45.100 0.013 0.000 0.626 30 G HN 0.648 nan 8.290 nan 0.000 0.509 31 N N 0.542 119.246 118.700 0.007 0.000 2.525 31 N HA 0.449 5.192 4.740 0.005 0.000 0.271 31 N C -0.019 175.496 175.510 0.010 0.000 1.194 31 N CA 0.167 53.221 53.050 0.005 0.000 0.964 31 N CB 0.765 39.251 38.487 -0.002 0.000 1.126 31 N HN 0.149 nan 8.380 nan 0.000 0.452 32 I N 2.765 123.339 120.570 0.007 0.000 2.359 32 I HA 0.248 4.420 4.170 0.005 0.000 0.294 32 I C 0.550 176.673 176.117 0.010 0.000 0.987 32 I CA -0.817 60.485 61.300 0.002 0.000 1.225 32 I CB 0.612 38.604 38.000 -0.013 0.000 1.366 32 I HN 0.376 nan 8.210 nan 0.000 0.466 33 V N 2.519 122.447 119.914 0.022 0.000 2.881 33 V HA 0.949 5.072 4.120 0.005 0.000 0.316 33 V C 0.053 176.179 176.094 0.053 0.000 1.070 33 V CA -0.750 61.576 62.300 0.044 0.000 0.976 33 V CB 1.491 33.335 31.823 0.034 0.000 1.038 33 V HN 1.030 nan 8.190 nan 0.000 0.446 34 I N 1.487 122.109 120.570 0.087 0.000 2.433 34 I HA 0.852 5.024 4.170 0.005 0.000 0.292 34 I C 0.481 176.679 176.117 0.136 0.000 1.001 34 I CA -0.195 61.140 61.300 0.058 0.000 1.119 34 I CB 1.574 39.587 38.000 0.021 0.000 1.289 34 I HN 1.014 nan 8.210 nan 0.000 0.438 35 T N 1.498 116.069 114.554 0.028 0.000 2.781 35 T HA 0.423 4.776 4.350 0.005 0.000 0.305 35 T C 0.930 175.523 174.700 -0.178 0.000 1.001 35 T CA -0.434 61.640 62.100 -0.043 0.000 0.950 35 T CB 0.351 69.081 68.868 -0.230 0.000 0.955 35 T HN 0.734 nan 8.240 nan 0.000 0.471 36 R N 1.138 121.645 120.500 0.012 0.000 2.193 36 R HA -0.080 4.263 4.340 0.005 0.000 0.229 36 R C 1.659 177.919 176.300 -0.066 0.000 1.110 36 R CA 1.514 57.564 56.100 -0.084 0.000 0.988 36 R CB -0.470 29.721 30.300 -0.183 0.000 0.871 36 R HN 0.937 nan 8.270 nan 0.000 0.458 37 Y N 0.718 121.006 120.300 -0.020 0.000 2.352 37 Y HA -0.070 4.483 4.550 0.005 0.000 0.292 37 Y C 1.138 177.003 175.900 -0.058 0.000 1.136 37 Y CA 1.114 59.176 58.100 -0.063 0.000 1.227 37 Y CB -0.306 38.061 38.460 -0.154 0.000 0.991 37 Y HN 0.069 nan 8.280 nan 0.000 0.545 38 N N -1.708 116.746 118.700 -0.410 0.000 2.118 38 N HA 0.042 4.784 4.740 0.005 0.000 0.226 38 N C -0.567 174.835 175.510 -0.179 0.000 1.305 38 N CA 0.121 53.042 53.050 -0.214 0.000 0.890 38 N CB -0.679 37.682 38.487 -0.210 0.000 1.118 38 N HN 0.184 nan 8.380 nan 0.000 0.511 39 N N 0.579 119.156 118.700 -0.204 0.000 2.725 39 N HA -0.190 4.552 4.740 0.005 0.000 0.251 39 N C -1.177 174.231 175.510 -0.169 0.000 1.031 39 N CA 0.514 53.471 53.050 -0.154 0.000 0.720 39 N CB -0.604 37.820 38.487 -0.105 0.000 0.930 39 N HN 0.386 nan 8.380 nan 0.000 0.543 40 R N -0.304 120.067 120.500 -0.214 0.000 2.604 40 R HA 0.530 4.873 4.340 0.005 0.000 0.287 40 R C -0.116 175.966 176.300 -0.363 0.000 0.970 40 R CA -0.366 55.554 56.100 -0.299 0.000 0.946 40 R CB 1.677 31.811 30.300 -0.277 0.000 1.127 40 R HN 0.060 nan 8.270 nan 0.000 0.473 41 T N 2.290 116.521 114.554 -0.538 0.000 2.829 41 T HA 0.637 4.990 4.350 0.005 0.000 0.280 41 T C -1.526 172.750 174.700 -0.707 0.000 0.999 41 T CA -0.337 61.511 62.100 -0.421 0.000 0.983 41 T CB 0.500 69.219 68.868 -0.247 0.000 0.968 41 T HN 0.332 nan 8.240 nan 0.000 0.446 42 Y N 1.181 121.363 120.300 -0.196 0.000 2.513 42 Y HA 0.498 5.050 4.550 0.004 0.000 0.340 42 Y C 0.110 175.871 175.900 -0.231 0.000 1.055 42 Y CA -1.221 56.662 58.100 -0.361 0.000 1.020 42 Y CB 1.575 39.754 38.460 -0.469 0.000 1.301 42 Y HN 0.411 nan 8.280 nan 0.000 0.453 43 R N 2.603 123.079 120.500 -0.040 0.000 2.357 43 R HA 0.584 4.927 4.340 0.005 0.000 0.296 43 R C -1.223 175.162 176.300 0.141 0.000 1.052 43 R CA -0.524 55.617 56.100 0.068 0.000 0.988 43 R CB 0.533 30.892 30.300 0.098 0.000 1.025 43 R HN 0.735 nan 8.270 nan 0.000 0.469 44 I N 4.253 124.866 120.570 0.073 0.000 2.371 44 I HA 0.024 4.197 4.170 0.005 0.000 0.290 44 I C 0.654 176.796 176.117 0.042 0.000 1.028 44 I CA 0.093 61.421 61.300 0.047 0.000 1.345 44 I CB 1.391 39.382 38.000 -0.014 0.000 1.407 44 I HN 0.618 nan 8.210 nan 0.000 0.501 45 D N 3.288 123.709 120.400 0.035 0.000 2.380 45 D HA 0.117 4.760 4.640 0.005 0.000 0.212 45 D C 0.177 176.465 176.300 -0.021 0.000 1.021 45 D CA 0.813 54.818 54.000 0.007 0.000 0.884 45 D CB 0.574 41.369 40.800 -0.008 0.000 1.001 45 D HN 0.497 nan 8.370 nan 0.000 0.506 46 D N -1.057 119.316 120.400 -0.046 0.000 2.710 46 D HA 0.200 4.842 4.640 0.005 0.000 0.276 46 D C -1.567 174.648 176.300 -0.142 0.000 1.267 46 D CA -0.451 53.507 54.000 -0.070 0.000 0.772 46 D CB 2.378 43.144 40.800 -0.058 0.000 1.299 46 D HN -0.340 nan 8.370 nan 0.000 0.421 47 V N 1.672 121.462 119.914 -0.206 0.000 2.444 47 V HA 0.333 4.456 4.120 0.005 0.000 0.294 47 V C -0.596 175.219 176.094 -0.465 0.000 1.022 47 V CA -0.801 61.230 62.300 -0.448 0.000 0.850 47 V CB 1.713 33.100 31.823 -0.726 0.000 0.992 47 V HN 0.430 nan 8.190 nan 0.000 0.426 48 D N 3.328 123.484 120.400 -0.407 0.000 2.411 48 D HA 0.218 4.860 4.640 0.005 0.000 0.225 48 D C 0.322 176.461 176.300 -0.269 0.000 1.156 48 D CA -0.231 53.627 54.000 -0.237 0.000 0.874 48 D CB 0.871 41.585 40.800 -0.142 0.000 1.034 48 D HN 0.575 nan 8.370 nan 0.000 0.502 49 W N 2.313 123.586 121.300 -0.045 0.000 2.678 49 W HA 0.031 4.694 4.660 0.005 0.000 0.256 49 W C 1.523 178.039 176.519 -0.006 0.000 1.280 49 W CA -0.378 56.949 57.345 -0.029 0.000 1.345 49 W CB 0.235 29.675 29.460 -0.033 0.000 1.118 49 W HN 0.333 nan 8.180 nan 0.000 0.629 50 N N 0.227 119.033 118.700 0.176 0.000 2.336 50 N HA 0.049 4.792 4.740 0.005 0.000 0.189 50 N C 0.053 175.609 175.510 0.077 0.000 1.113 50 N CA 0.609 53.731 53.050 0.120 0.000 0.858 50 N CB 0.110 38.655 38.487 0.097 0.000 0.970 50 N HN 0.153 nan 8.380 nan 0.000 0.471 51 K N -0.234 120.187 120.400 0.035 0.000 2.267 51 K HA 0.474 4.797 4.320 0.005 0.000 0.246 51 K C -0.556 176.026 176.600 -0.030 0.000 0.954 51 K CA -0.414 55.880 56.287 0.011 0.000 0.824 51 K CB 2.333 34.821 32.500 -0.020 0.000 1.167 51 K HN -0.212 nan 8.250 nan 0.000 0.431 52 T N 0.600 115.147 114.554 -0.012 0.000 2.868 52 T HA 0.313 4.666 4.350 0.005 0.000 0.306 52 T C -2.364 172.335 174.700 -0.001 0.000 1.224 52 T CA -1.999 60.089 62.100 -0.019 0.000 1.012 52 T CB 1.382 70.279 68.868 0.048 0.000 1.221 52 T HN 0.177 nan 8.240 nan 0.000 0.499 53 P HA -0.003 nan 4.420 nan 0.000 0.223 53 P C 1.255 178.748 177.300 0.321 0.000 1.144 53 P CA 0.630 63.822 63.100 0.154 0.000 0.783 53 P CB 0.141 31.900 31.700 0.098 0.000 0.771 54 K N -1.130 119.394 120.400 0.205 0.000 2.211 54 K HA -0.031 4.292 4.320 0.005 0.000 0.203 54 K C 0.799 177.523 176.600 0.207 0.000 1.050 54 K CA 0.735 57.127 56.287 0.174 0.000 0.945 54 K CB -1.174 31.393 32.500 0.112 0.000 0.732 54 K HN 0.361 nan 8.250 nan 0.000 0.451 55 D N 0.726 121.300 120.400 0.290 0.000 2.360 55 D HA 0.139 4.781 4.640 0.005 0.000 0.242 55 D C 0.333 176.800 176.300 0.278 0.000 1.184 55 D CA 0.251 54.428 54.000 0.294 0.000 0.930 55 D CB 1.053 42.050 40.800 0.328 0.000 1.161 55 D HN 0.318 nan 8.370 nan 0.000 0.447 56 S N -0.178 115.587 115.700 0.108 0.000 2.621 56 S HA 0.776 5.249 4.470 0.005 0.000 0.302 56 S C -0.482 174.067 174.600 -0.085 0.000 1.093 56 S CA -0.943 57.195 58.200 -0.104 0.000 1.017 56 S CB 1.134 64.264 63.200 -0.117 0.000 1.077 56 S HN 0.419 nan 8.310 nan 0.000 0.517 57 F N -2.046 117.677 119.950 -0.378 0.000 2.576 57 F HA 0.865 5.395 4.527 0.004 0.000 0.313 57 F C -0.038 175.638 175.800 -0.207 0.000 1.078 57 F CA -1.047 56.777 58.000 -0.293 0.000 0.921 57 F CB 0.766 39.510 39.000 -0.427 0.000 1.232 57 F HN 0.765 nan 8.300 nan 0.000 0.459 58 T N 3.695 118.251 114.554 0.003 0.000 2.806 58 T HA 0.562 4.914 4.350 0.005 0.000 0.290 58 T C 0.054 174.757 174.700 0.006 0.000 0.966 58 T CA -0.818 61.246 62.100 -0.060 0.000 1.060 58 T CB 0.311 69.168 68.868 -0.018 0.000 0.927 58 T HN 0.719 nan 8.240 nan 0.000 0.485 59 M N 1.750 121.309 119.600 -0.069 0.000 2.219 59 M HA 0.221 4.704 4.480 0.005 0.000 0.280 59 M C 2.230 178.534 176.300 0.006 0.000 1.189 59 M CA -0.453 54.845 55.300 -0.004 0.000 1.010 59 M CB 1.017 33.590 32.600 -0.046 0.000 1.422 59 M HN 0.825 nan 8.290 nan 0.000 0.504 60 S N 0.478 116.188 115.700 0.018 0.000 2.374 60 S HA -0.201 4.272 4.470 0.005 0.000 0.227 60 S C 1.061 175.661 174.600 -0.000 0.000 1.037 60 S CA 1.955 60.163 58.200 0.013 0.000 1.024 60 S CB -0.637 62.573 63.200 0.016 0.000 0.861 60 S HN 0.841 nan 8.310 nan 0.000 0.456 61 D N 0.005 120.399 120.400 -0.010 0.000 2.339 61 D HA 0.260 4.903 4.640 0.005 0.000 0.217 61 D C 1.389 177.676 176.300 -0.022 0.000 1.050 61 D CA 0.688 54.680 54.000 -0.015 0.000 0.856 61 D CB -0.277 40.513 40.800 -0.016 0.000 0.922 61 D HN 0.718 nan 8.370 nan 0.000 0.518 62 G N 0.814 109.597 108.800 -0.028 0.000 2.195 62 G HA2 -0.281 3.682 3.960 0.005 0.000 0.224 62 G HA3 -0.281 3.682 3.960 0.005 0.000 0.224 62 G C 0.194 175.057 174.900 -0.061 0.000 0.990 62 G CA 0.029 45.107 45.100 -0.037 0.000 0.639 62 G HN 0.545 nan 8.290 nan 0.000 0.514 63 K N 1.513 121.869 120.400 -0.073 0.000 2.451 63 K HA 0.402 4.724 4.320 0.005 0.000 0.280 63 K C -0.216 176.285 176.600 -0.166 0.000 1.020 63 K CA 0.240 56.466 56.287 -0.101 0.000 1.008 63 K CB 0.283 32.727 32.500 -0.093 0.000 0.917 63 K HN 0.160 nan 8.250 nan 0.000 0.478 64 E N 2.501 122.595 120.200 -0.177 0.000 2.216 64 E HA 0.329 4.681 4.350 0.005 0.000 0.279 64 E C -0.918 175.494 176.600 -0.314 0.000 0.997 64 E CA -0.617 55.630 56.400 -0.255 0.000 0.817 64 E CB 1.751 31.349 29.700 -0.169 0.000 1.096 64 E HN 0.493 nan 8.360 nan 0.000 0.393 65 I N 2.050 122.306 120.570 -0.522 0.000 2.656 65 I HA 0.552 4.725 4.170 0.005 0.000 0.292 65 I C 0.167 175.969 176.117 -0.524 0.000 1.144 65 I CA -0.439 60.571 61.300 -0.484 0.000 1.038 65 I CB 1.763 39.460 38.000 -0.504 0.000 1.244 65 I HN 0.942 nan 8.210 nan 0.000 0.420 66 T N 3.165 117.584 114.554 -0.226 0.000 2.828 66 T HA 0.360 4.713 4.350 0.005 0.000 0.290 66 T C 1.002 175.717 174.700 0.026 0.000 1.019 66 T CA 0.102 62.150 62.100 -0.087 0.000 1.031 66 T CB 0.473 69.374 68.868 0.055 0.000 1.001 66 T HN 0.526 nan 8.240 nan 0.000 0.531 67 F N 0.076 120.201 119.950 0.291 0.000 2.234 67 F HA 0.070 4.600 4.527 0.004 0.000 0.299 67 F C 2.280 178.356 175.800 0.460 0.000 1.087 67 F CA 0.797 59.068 58.000 0.451 0.000 1.340 67 F CB -0.753 38.483 39.000 0.393 0.000 1.031 67 F HN 0.401 nan 8.300 nan 0.000 0.500 68 L N 0.321 121.811 121.223 0.445 0.000 1.989 68 L HA -0.230 4.113 4.340 0.005 0.000 0.211 68 L C 2.927 179.946 176.870 0.248 0.000 1.071 68 L CA 1.968 56.991 54.840 0.304 0.000 0.749 68 L CB -1.468 40.705 42.059 0.190 0.000 0.890 68 L HN 0.289 nan 8.230 nan 0.000 0.431 69 E N -0.488 119.816 120.200 0.173 0.000 2.150 69 E HA -0.285 4.067 4.350 0.005 0.000 0.193 69 E C 1.892 178.546 176.600 0.090 0.000 0.985 69 E CA 1.257 57.712 56.400 0.092 0.000 0.814 69 E CB -1.130 28.587 29.700 0.028 0.000 0.752 69 E HN 0.600 nan 8.360 nan 0.000 0.466 70 Y N -0.168 120.147 120.300 0.025 0.000 2.097 70 Y HA -0.224 4.329 4.550 0.004 0.000 0.282 70 Y C 2.252 178.092 175.900 -0.101 0.000 1.152 70 Y CA 2.274 60.346 58.100 -0.046 0.000 1.136 70 Y CB -0.401 38.080 38.460 0.035 0.000 0.975 70 Y HN 0.327 nan 8.280 nan 0.000 0.498 71 Y N -0.556 119.841 120.300 0.162 0.000 2.263 71 Y HA -0.085 4.468 4.550 0.005 0.000 0.292 71 Y C 2.950 178.856 175.900 0.011 0.000 1.130 71 Y CA 1.385 59.542 58.100 0.096 0.000 1.179 71 Y CB -0.809 37.736 38.460 0.142 0.000 0.998 71 Y HN 0.294 nan 8.280 nan 0.000 0.532 72 S N 0.817 116.596 115.700 0.132 0.000 2.355 72 S HA -0.193 4.280 4.470 0.005 0.000 0.222 72 S C 2.185 176.766 174.600 -0.031 0.000 1.031 72 S CA 2.217 60.452 58.200 0.057 0.000 0.993 72 S CB -0.789 62.447 63.200 0.060 0.000 0.859 72 S HN 0.371 nan 8.310 nan 0.000 0.453 73 K N 1.374 121.719 120.400 -0.093 0.000 2.103 73 K HA 0.036 4.359 4.320 0.005 0.000 0.204 73 K C 1.821 178.269 176.600 -0.254 0.000 1.052 73 K CA 1.505 57.706 56.287 -0.145 0.000 0.945 73 K CB -0.835 31.584 32.500 -0.134 0.000 0.722 73 K HN 0.627 nan 8.250 nan 0.000 0.443 74 N N -1.478 116.945 118.700 -0.461 0.000 2.402 74 N HA 0.045 4.788 4.740 0.005 0.000 0.174 74 N C 0.750 175.801 175.510 -0.765 0.000 1.027 74 N CA 1.202 53.802 53.050 -0.749 0.000 0.891 74 N CB 0.315 38.017 38.487 -1.308 0.000 1.016 74 N HN 0.629 nan 8.380 nan 0.000 0.439 75 Y N -1.050 119.168 120.300 -0.136 0.000 2.499 75 Y HA 0.314 4.866 4.550 0.004 0.000 0.253 75 Y C 1.398 177.287 175.900 -0.018 0.000 1.105 75 Y CA -0.028 58.043 58.100 -0.049 0.000 1.240 75 Y CB 0.887 39.312 38.460 -0.058 0.000 1.289 75 Y HN -0.026 nan 8.280 nan 0.000 0.534 76 G N 1.681 110.529 108.800 0.080 0.000 2.160 76 G HA2 -0.302 3.660 3.960 0.005 0.000 0.251 76 G HA3 -0.302 3.660 3.960 0.005 0.000 0.251 76 G C -0.116 174.832 174.900 0.081 0.000 1.008 76 G CA 0.139 45.277 45.100 0.063 0.000 0.724 76 G HN 0.327 nan 8.290 nan 0.000 0.514 77 I N 1.370 122.007 120.570 0.111 0.000 2.331 77 I HA 0.326 4.499 4.170 0.005 0.000 0.292 77 I C 0.373 176.540 176.117 0.083 0.000 0.998 77 I CA -0.355 60.995 61.300 0.083 0.000 1.267 77 I CB 1.580 39.606 38.000 0.044 0.000 1.386 77 I HN -0.006 nan 8.210 nan 0.000 0.476 78 T N 6.011 120.596 114.554 0.053 0.000 2.753 78 T HA 0.264 4.617 4.350 0.005 0.000 0.297 78 T C 0.045 174.763 174.700 0.030 0.000 0.981 78 T CA -0.444 61.687 62.100 0.051 0.000 0.956 78 T CB 0.951 69.843 68.868 0.041 0.000 0.936 78 T HN 0.184 nan 8.240 nan 0.000 0.463 79 V N 4.285 124.220 119.914 0.035 0.000 2.439 79 V HA 0.297 4.420 4.120 0.005 0.000 0.271 79 V C 1.546 177.647 176.094 0.011 0.000 1.040 79 V CA 0.212 62.512 62.300 -0.000 0.000 1.002 79 V CB -0.085 31.742 31.823 0.006 0.000 1.000 79 V HN 1.076 nan 8.190 nan 0.000 0.477 80 K N 4.304 124.703 120.400 -0.002 0.000 2.044 80 K HA 0.049 4.372 4.320 0.005 0.000 0.204 80 K C 0.936 177.541 176.600 0.007 0.000 1.049 80 K CA 0.850 57.141 56.287 0.007 0.000 0.945 80 K CB -0.036 32.467 32.500 0.005 0.000 0.724 80 K HN 0.660 nan 8.250 nan 0.000 0.440 81 E N 1.288 121.486 120.200 -0.004 0.000 1.963 81 E HA 0.137 4.489 4.350 0.005 0.000 0.274 81 E C -0.394 176.209 176.600 0.005 0.000 1.061 81 E CA -0.094 56.307 56.400 0.002 0.000 0.847 81 E CB 1.041 30.738 29.700 -0.005 0.000 1.083 81 E HN 0.551 nan 8.360 nan 0.000 0.402 82 E N 0.892 121.105 120.200 0.023 0.000 2.502 82 E HA -0.068 4.285 4.350 0.005 0.000 0.194 82 E C 0.969 177.592 176.600 0.039 0.000 1.062 82 E CA 0.628 57.050 56.400 0.037 0.000 0.867 82 E CB 0.269 29.998 29.700 0.049 0.000 0.888 82 E HN 0.573 nan 8.360 nan 0.000 0.510 83 D N 1.378 121.801 120.400 0.037 0.000 2.433 83 D HA -0.011 4.632 4.640 0.005 0.000 0.211 83 D C 0.681 177.019 176.300 0.062 0.000 1.114 83 D CA -0.344 53.689 54.000 0.054 0.000 0.837 83 D CB -0.048 40.789 40.800 0.062 0.000 0.984 83 D HN 0.173 nan 8.370 nan 0.000 0.505 84 Q N 0.555 120.370 119.800 0.026 0.000 2.421 84 Q HA 0.354 4.697 4.340 0.005 0.000 0.255 84 Q C -2.366 173.604 176.000 -0.051 0.000 1.013 84 Q CA -1.232 54.574 55.803 0.004 0.000 0.895 84 Q CB 0.744 29.453 28.738 -0.049 0.000 1.271 84 Q HN 0.159 nan 8.270 nan 0.000 0.460 85 P HA 0.208 nan 4.420 nan 0.000 0.289 85 P C -0.748 176.350 177.300 -0.338 0.000 1.299 85 P CA -0.453 62.489 63.100 -0.264 0.000 0.766 85 P CB 0.784 32.106 31.700 -0.630 0.000 1.226 86 L N -0.295 120.698 121.223 -0.383 0.000 2.334 86 L HA 0.464 4.807 4.340 0.005 0.000 0.276 86 L C 0.205 176.862 176.870 -0.355 0.000 1.014 86 L CA -1.069 53.549 54.840 -0.369 0.000 0.815 86 L CB 1.297 43.121 42.059 -0.392 0.000 1.268 86 L HN 0.181 nan 8.230 nan 0.000 0.428 87 L N 3.902 124.950 121.223 -0.291 0.000 2.292 87 L HA 0.486 4.829 4.340 0.005 0.000 0.284 87 L C -0.372 176.390 176.870 -0.181 0.000 1.065 87 L CA -0.332 54.365 54.840 -0.237 0.000 0.806 87 L CB 1.278 43.223 42.059 -0.190 0.000 1.175 87 L HN 0.438 nan 8.230 nan 0.000 0.431 88 I N 2.863 123.347 120.570 -0.143 0.000 2.354 88 I HA 0.287 4.460 4.170 0.005 0.000 0.292 88 I C -0.081 176.027 176.117 -0.016 0.000 0.989 88 I CA -0.354 60.890 61.300 -0.094 0.000 1.188 88 I CB 1.153 39.095 38.000 -0.097 0.000 1.342 88 I HN 0.592 nan 8.210 nan 0.000 0.457 89 H N 7.121 126.121 119.070 -0.116 0.000 2.589 89 H HA 0.453 5.012 4.556 0.004 0.000 0.335 89 H C -0.937 174.360 175.328 -0.050 0.000 1.019 89 H CA -0.952 55.054 56.048 -0.070 0.000 1.213 89 H CB 1.307 31.023 29.762 -0.077 0.000 1.472 89 H HN 0.561 nan 8.280 nan 0.000 0.508 90 R N 6.363 126.578 120.500 -0.475 0.000 2.230 90 R HA 0.234 4.577 4.340 0.005 0.000 0.337 90 R C -2.260 173.698 176.300 -0.570 0.000 1.063 90 R CA -1.636 54.231 56.100 -0.388 0.000 0.935 90 R CB 1.103 31.289 30.300 -0.190 0.000 1.121 90 R HN 0.522 nan 8.270 nan 0.000 0.486 94 R N -0.404 120.093 120.500 -0.006 0.000 2.246 94 R HA 0.215 4.558 4.340 0.005 0.000 0.199 94 R C 0.932 177.232 176.300 -0.001 0.000 0.984 94 R CA 0.583 56.677 56.100 -0.010 0.000 1.015 94 R CB 0.716 30.997 30.300 -0.032 0.000 0.930 94 R HN 0.358 nan 8.270 nan 0.000 0.475 95 Q N 1.530 121.333 119.800 0.004 0.000 2.331 95 Q HA 0.146 4.489 4.340 0.005 0.000 0.272 95 Q C -1.559 174.455 176.000 0.022 0.000 1.062 95 Q CA -0.974 54.836 55.803 0.012 0.000 0.806 95 Q CB 2.072 30.813 28.738 0.005 0.000 1.312 95 Q HN 0.252 nan 8.270 nan 0.000 0.431 96 D N 1.423 121.847 120.400 0.040 0.000 2.466 96 D HA 0.041 4.684 4.640 0.005 0.000 0.262 96 D C 0.665 176.996 176.300 0.052 0.000 1.177 96 D CA -0.302 53.734 54.000 0.060 0.000 1.035 96 D CB 0.445 41.302 40.800 0.095 0.000 1.105 96 D HN 0.696 nan 8.370 nan 0.000 0.551 97 N N -0.321 118.405 118.700 0.044 0.000 2.453 97 N HA -0.195 4.548 4.740 0.005 0.000 0.183 97 N C 0.867 176.289 175.510 -0.146 0.000 1.041 97 N CA 1.137 54.152 53.050 -0.058 0.000 0.900 97 N CB -0.913 37.509 38.487 -0.108 0.000 0.961 97 N HN 0.475 nan 8.380 nan 0.000 0.443 98 H N -0.910 118.160 119.070 -0.000 0.000 2.547 98 H HA 0.317 4.874 4.556 0.002 0.000 0.266 98 H C 1.368 176.695 175.328 -0.001 0.000 0.988 98 H CA 0.551 56.599 56.048 -0.000 0.000 1.147 98 H CB 0.001 29.763 29.762 0.000 0.000 1.365 98 H HN 0.459 nan 8.280 nan 0.000 0.589 99 G N -0.899 107.945 108.800 0.074 0.000 2.179 99 G HA2 -0.354 3.609 3.960 0.005 0.000 0.260 99 G HA3 -0.354 3.609 3.960 0.005 0.000 0.260 99 G C 0.644 175.572 174.900 0.047 0.000 0.977 99 G CA 0.388 45.514 45.100 0.043 0.000 0.641 99 G HN 0.598 nan 8.290 nan 0.000 0.533 100 M N -0.030 119.610 119.600 0.067 0.000 2.228 100 M HA 0.900 5.383 4.480 0.005 0.000 0.351 100 M C 1.074 177.391 176.300 0.029 0.000 1.233 100 M CA 0.248 55.574 55.300 0.043 0.000 1.129 100 M CB -0.718 31.905 32.600 0.039 0.000 1.604 100 M HN 1.964 nan 8.290 nan 0.000 0.457 101 L N 4.061 125.294 121.223 0.018 0.000 2.500 101 L HA 0.500 4.843 4.340 0.005 0.000 0.272 101 L C 1.027 177.904 176.870 0.011 0.000 1.149 101 L CA 0.158 55.004 54.840 0.010 0.000 0.897 101 L CB -1.451 40.611 42.059 0.005 0.000 1.178 101 L HN 1.060 nan 8.230 nan 0.000 0.473 102 L N 0.788 122.018 121.223 0.012 0.000 2.221 102 L HA 0.193 4.536 4.340 0.005 0.000 0.202 102 L C 1.241 178.119 176.870 0.012 0.000 1.074 102 L CA 0.716 55.564 54.840 0.014 0.000 0.795 102 L CB -0.012 42.057 42.059 0.017 0.000 0.960 102 L HN 0.717 nan 8.230 nan 0.000 0.458 103 K N -0.138 120.267 120.400 0.008 0.000 2.316 103 K HA 0.485 4.807 4.320 0.005 0.000 0.251 103 K C -0.168 176.429 176.600 -0.006 0.000 0.934 103 K CA -0.526 55.765 56.287 0.007 0.000 0.802 103 K CB 2.116 34.623 32.500 0.012 0.000 1.171 103 K HN -0.032 nan 8.250 nan 0.000 0.426 104 G N 0.884 109.679 108.800 -0.008 0.000 2.588 104 G HA2 0.124 4.087 3.960 0.005 0.000 0.281 104 G HA3 0.124 4.087 3.960 0.005 0.000 0.281 104 G C -0.559 174.317 174.900 -0.040 0.000 1.236 104 G CA -0.456 44.631 45.100 -0.021 0.000 0.969 104 G HN 0.727 nan 8.290 nan 0.000 0.504 105 E N -1.012 119.156 120.200 -0.053 0.000 2.373 105 E HA 0.263 4.615 4.350 0.005 0.000 0.263 105 E C -0.635 175.919 176.600 -0.076 0.000 1.073 105 E CA -0.442 55.913 56.400 -0.076 0.000 0.894 105 E CB 1.184 30.838 29.700 -0.078 0.000 1.008 105 E HN 0.250 nan 8.360 nan 0.000 0.420 106 I N 2.811 123.340 120.570 -0.069 0.000 2.331 106 I HA 0.168 4.341 4.170 0.005 0.000 0.292 106 I C -0.329 175.707 176.117 -0.135 0.000 0.998 106 I CA -0.661 60.582 61.300 -0.096 0.000 1.267 106 I CB 0.725 38.685 38.000 -0.066 0.000 1.386 106 I HN 0.383 nan 8.210 nan 0.000 0.476 107 L N 7.772 128.904 121.223 -0.151 0.000 2.305 107 L HA 0.569 4.912 4.340 0.005 0.000 0.284 107 L C -0.689 176.107 176.870 -0.123 0.000 1.013 107 L CA -0.489 54.262 54.840 -0.147 0.000 0.819 107 L CB 1.323 43.311 42.059 -0.118 0.000 1.227 107 L HN 0.424 nan 8.230 nan 0.000 0.417 108 L N 4.058 125.187 121.223 -0.156 0.000 2.342 108 L HA 0.580 4.923 4.340 0.005 0.000 0.271 108 L C -0.564 176.210 176.870 -0.160 0.000 1.008 108 L CA -0.703 54.076 54.840 -0.102 0.000 0.818 108 L CB 2.110 44.092 42.059 -0.128 0.000 1.296 108 L HN 0.407 nan 8.230 nan 0.000 0.427 109 L N 2.794 123.925 121.223 -0.153 0.000 2.276 109 L HA 0.294 4.637 4.340 0.005 0.000 0.286 109 L C -1.530 175.221 176.870 -0.199 0.000 1.061 109 L CA -1.648 53.054 54.840 -0.229 0.000 0.807 109 L CB 1.282 43.145 42.059 -0.327 0.000 1.177 109 L HN 0.351 nan 8.230 nan 0.000 0.429 110 P HA -0.227 nan 4.420 nan 0.000 0.217 110 P C 1.279 178.440 177.300 -0.231 0.000 1.148 110 P CA 1.122 64.100 63.100 -0.204 0.000 0.834 110 P CB 0.285 31.876 31.700 -0.182 0.000 0.783 111 E N -0.355 119.723 120.200 -0.203 0.000 2.153 111 E HA -0.130 4.223 4.350 0.005 0.000 0.194 111 E C 1.355 177.832 176.600 -0.204 0.000 0.988 111 E CA 0.836 57.122 56.400 -0.191 0.000 0.811 111 E CB -0.330 29.283 29.700 -0.145 0.000 0.746 111 E HN 0.227 nan 8.360 nan 0.000 0.466 112 L N 0.221 121.346 121.223 -0.163 0.000 2.640 112 L HA 0.228 4.571 4.340 0.005 0.000 0.230 112 L C 0.236 177.139 176.870 0.054 0.000 1.123 112 L CA -0.360 54.490 54.840 0.018 0.000 0.900 112 L CB 0.833 42.937 42.059 0.075 0.000 1.146 112 L HN -0.116 nan 8.230 nan 0.000 0.484 113 S N -0.036 115.543 115.700 -0.201 0.000 2.509 113 S HA 0.672 5.145 4.470 0.005 0.000 0.297 113 S C -0.743 173.577 174.600 -0.466 0.000 1.118 113 S CA -0.306 57.805 58.200 -0.148 0.000 1.074 113 S CB 1.322 64.461 63.200 -0.102 0.000 1.038 113 S HN -0.051 nan 8.310 nan 0.000 0.498 114 F N 1.388 121.330 119.950 -0.013 0.000 2.518 114 F HA 0.463 4.992 4.527 0.004 0.000 0.323 114 F C 0.178 175.968 175.800 -0.017 0.000 1.129 114 F CA -0.885 57.107 58.000 -0.014 0.000 0.920 114 F CB 1.192 40.183 39.000 -0.015 0.000 1.160 114 F HN 0.310 nan 8.300 nan 0.000 0.440 115 M N 2.162 121.821 119.600 0.098 0.000 2.228 115 M HA 0.164 4.647 4.480 0.005 0.000 0.351 115 M C 1.033 177.374 176.300 0.069 0.000 1.233 115 M CA 0.241 55.575 55.300 0.057 0.000 1.129 115 M CB 0.907 33.522 32.600 0.026 0.000 1.604 115 M HN 0.831 nan 8.290 nan 0.000 0.457 116 T N -1.071 113.507 114.554 0.040 0.000 2.985 116 T HA 0.535 4.888 4.350 0.005 0.000 0.254 116 T C 0.773 175.481 174.700 0.012 0.000 1.021 116 T CA 0.146 62.261 62.100 0.024 0.000 0.957 116 T CB 0.225 69.098 68.868 0.008 0.000 1.047 116 T HN 1.018 nan 8.240 nan 0.000 0.511 117 G N 0.764 109.571 108.800 0.012 0.000 2.466 117 G HA2 0.340 4.303 3.960 0.005 0.000 0.316 117 G HA3 0.340 4.303 3.960 0.005 0.000 0.316 117 G C -0.170 174.732 174.900 0.004 0.000 1.270 117 G CA -0.356 44.749 45.100 0.007 0.000 0.982 117 G HN 1.103 nan 8.290 nan 0.000 0.506 118 I N 0.000 120.572 120.570 0.003 0.000 2.984 118 I HA 0.000 4.173 4.170 0.005 0.000 0.288 118 I CA 0.000 61.301 61.300 0.002 0.000 1.566 118 I CB 0.000 38.002 38.000 0.003 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494