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 2hqt_1_I DATA FIRST_RESID 3 DATA SEQUENCE MSDLVTKFES LIXXXYPVSF TKEQSAQAAQ WESVLKSGQI QPHLDQLNLV DATA SEQUENCE LRDNTFIVST LYPTSTDVHV FEVALPLIKD LVASSKDVKS TYTTYRHILR DATA SEQUENCE WIDYMQNLLE VSSTDKLEI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.310 176.300 0.016 0.000 1.140 3 M CA 0.000 55.307 55.300 0.012 0.000 0.988 3 M CB 0.000 32.605 32.600 0.008 0.000 1.302 4 S N 2.089 117.800 115.700 0.017 0.000 2.554 4 S HA 0.366 4.836 4.470 0.000 0.000 0.290 4 S C 1.171 175.786 174.600 0.025 0.000 1.309 4 S CA 1.368 59.578 58.200 0.017 0.000 1.047 4 S CB 0.129 63.337 63.200 0.014 0.000 0.828 4 S HN 1.446 nan 8.310 nan 0.000 0.509 5 D N 3.620 124.033 120.400 0.021 0.000 2.178 5 D HA -0.018 4.622 4.640 0.000 0.000 0.202 5 D C 1.853 178.175 176.300 0.037 0.000 0.974 5 D CA 1.497 55.512 54.000 0.025 0.000 0.841 5 D CB -0.453 40.358 40.800 0.018 0.000 0.953 5 D HN 0.555 nan 8.370 nan 0.000 0.478 6 L N 0.041 121.285 121.223 0.035 0.000 2.179 6 L HA 0.014 4.354 4.340 0.000 0.000 0.208 6 L C 2.793 179.714 176.870 0.085 0.000 1.096 6 L CA 0.612 55.480 54.840 0.046 0.000 0.779 6 L CB 0.190 42.259 42.059 0.017 0.000 0.922 6 L HN 0.247 nan 8.230 nan 0.000 0.443 7 V N -1.377 118.584 119.914 0.078 0.000 2.453 7 V HA -0.215 3.905 4.120 0.000 0.000 0.247 7 V C 2.406 178.595 176.094 0.158 0.000 1.048 7 V CA 2.014 64.395 62.300 0.136 0.000 1.049 7 V CB -0.998 30.877 31.823 0.087 0.000 0.672 7 V HN 0.454 nan 8.190 nan 0.000 0.457 8 T N 0.501 115.109 114.554 0.089 0.000 2.652 8 T HA -0.234 4.116 4.350 0.000 0.000 0.267 8 T C 2.332 177.067 174.700 0.059 0.000 1.039 8 T CA 2.495 64.632 62.100 0.060 0.000 1.153 8 T CB -0.514 68.377 68.868 0.037 0.000 0.863 8 T HN 0.648 nan 8.240 nan 0.000 0.428 9 K N 1.314 121.757 120.400 0.072 0.000 2.032 9 K HA -0.103 4.217 4.320 0.000 0.000 0.209 9 K C 1.901 178.555 176.600 0.090 0.000 1.048 9 K CA 1.928 58.255 56.287 0.067 0.000 0.927 9 K CB -1.644 30.899 32.500 0.071 0.000 0.712 9 K HN 0.427 nan 8.250 nan 0.000 0.441 10 F N 1.979 121.928 119.950 -0.002 0.000 2.091 10 F HA -0.142 4.385 4.527 0.000 0.000 0.299 10 F C 2.087 177.884 175.800 -0.005 0.000 1.103 10 F CA 2.337 60.336 58.000 -0.003 0.000 1.228 10 F CB -0.328 38.670 39.000 -0.003 0.000 0.984 10 F HN 0.440 nan 8.300 nan 0.000 0.477 11 E N -0.465 119.632 120.200 -0.172 0.000 2.418 11 E HA -0.097 4.253 4.350 0.000 0.000 0.197 11 E C 1.129 177.603 176.600 -0.209 0.000 1.026 11 E CA 0.786 57.015 56.400 -0.286 0.000 0.862 11 E CB -0.214 29.436 29.700 -0.082 0.000 0.799 11 E HN 0.348 nan 8.360 nan 0.000 0.518 12 S N 0.527 116.148 115.700 -0.133 0.000 2.945 12 S HA 0.367 4.837 4.470 0.000 0.000 0.227 12 S C -0.180 174.362 174.600 -0.098 0.000 1.353 12 S CA -0.564 57.582 58.200 -0.090 0.000 1.236 12 S CB -0.470 62.707 63.200 -0.039 0.000 1.069 12 S HN 0.028 nan 8.310 nan 0.000 0.509 13 L N -0.204 120.923 121.223 -0.159 0.000 2.671 13 L HA 0.717 5.057 4.340 0.000 0.000 0.259 13 L C 0.276 177.051 176.870 -0.159 0.000 1.021 13 L CA -0.961 53.801 54.840 -0.130 0.000 0.871 13 L CB 1.170 43.163 42.059 -0.110 0.000 1.472 13 L HN 0.228 nan 8.230 nan 0.000 0.410 19 P HA 0.781 nan 4.420 nan 0.000 0.279 19 P C 1.209 178.544 177.300 0.059 0.000 1.276 19 P CA 1.365 64.440 63.100 -0.041 0.000 0.801 19 P CB 0.782 32.517 31.700 0.057 0.000 1.127 20 V N 0.204 120.156 119.914 0.063 0.000 2.295 20 V HA -0.129 3.991 4.120 0.000 0.000 0.246 20 V C 2.495 178.648 176.094 0.098 0.000 1.049 20 V CA 3.321 65.663 62.300 0.070 0.000 1.024 20 V CB -1.166 30.685 31.823 0.047 0.000 0.648 20 V HN 0.691 nan 8.190 nan 0.000 0.447 21 S N -1.757 114.006 115.700 0.105 0.000 2.650 21 S HA 0.192 4.662 4.470 0.000 0.000 0.219 21 S C 0.579 175.258 174.600 0.131 0.000 0.960 21 S CA -0.388 57.867 58.200 0.091 0.000 0.925 21 S CB -0.661 62.575 63.200 0.059 0.000 0.775 21 S HN 0.493 nan 8.310 nan 0.000 0.525 22 F N 4.820 124.776 119.950 0.009 0.000 2.571 22 F HA 0.240 4.767 4.527 -0.000 0.000 0.384 22 F C 1.222 177.031 175.800 0.015 0.000 1.058 22 F CA -0.044 57.965 58.000 0.014 0.000 1.200 22 F CB 0.207 39.217 39.000 0.016 0.000 1.077 22 F HN 0.266 nan 8.300 nan 0.000 0.558 23 T N 2.174 116.546 114.554 -0.303 0.000 2.862 23 T HA 0.301 4.651 4.350 0.000 0.000 0.276 23 T C 1.263 175.843 174.700 -0.200 0.000 0.974 23 T CA -0.774 61.215 62.100 -0.185 0.000 0.966 23 T CB 1.306 70.073 68.868 -0.168 0.000 1.072 23 T HN 0.652 nan 8.240 nan 0.000 0.538 24 K N 0.470 120.813 120.400 -0.095 0.000 2.063 24 K HA -0.097 4.223 4.320 0.000 0.000 0.208 24 K C 2.920 179.464 176.600 -0.093 0.000 1.048 24 K CA 1.793 58.044 56.287 -0.061 0.000 0.928 24 K CB -0.652 31.830 32.500 -0.030 0.000 0.713 24 K HN 0.848 nan 8.250 nan 0.000 0.442 25 E N 1.711 121.841 120.200 -0.117 0.000 2.051 25 E HA -0.256 4.094 4.350 0.000 0.000 0.192 25 E C 1.869 178.375 176.600 -0.156 0.000 0.991 25 E CA 1.601 57.934 56.400 -0.110 0.000 0.799 25 E CB -0.738 28.905 29.700 -0.095 0.000 0.748 25 E HN 0.482 nan 8.360 nan 0.000 0.449 26 Q N -0.203 119.407 119.800 -0.317 0.000 2.061 26 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 26 Q C 2.637 178.434 176.000 -0.339 0.000 0.984 26 Q CA 1.702 57.211 55.803 -0.491 0.000 0.846 26 Q CB -0.256 27.793 28.738 -1.149 0.000 0.902 26 Q HN 0.526 nan 8.270 nan 0.000 0.421 27 S N 0.106 115.631 115.700 -0.292 0.000 2.365 27 S HA -0.228 4.242 4.470 0.000 0.000 0.225 27 S C 1.984 176.642 174.600 0.097 0.000 1.039 27 S CA 1.285 59.562 58.200 0.128 0.000 1.033 27 S CB -0.258 63.026 63.200 0.139 0.000 0.887 27 S HN 0.492 nan 8.310 nan 0.000 0.447 28 A N 0.491 123.322 122.820 0.018 0.000 1.933 28 A HA -0.133 4.187 4.320 0.000 0.000 0.218 28 A C 2.101 179.697 177.584 0.020 0.000 1.175 28 A CA 1.633 53.678 52.037 0.014 0.000 0.628 28 A CB -0.665 18.325 19.000 -0.016 0.000 0.814 28 A HN 0.695 nan 8.150 nan 0.000 0.444 29 Q N -0.725 119.096 119.800 0.036 0.000 2.079 29 Q HA -0.039 4.301 4.340 0.000 0.000 0.200 29 Q C 2.459 178.591 176.000 0.220 0.000 0.974 29 Q CA 1.213 57.066 55.803 0.083 0.000 0.840 29 Q CB -0.369 28.447 28.738 0.130 0.000 0.898 29 Q HN 0.680 nan 8.270 nan 0.000 0.430 30 A N 1.268 124.244 122.820 0.259 0.000 1.883 30 A HA -0.180 4.140 4.320 0.000 0.000 0.217 30 A C 2.323 180.045 177.584 0.231 0.000 1.186 30 A CA 1.735 53.961 52.037 0.315 0.000 0.624 30 A CB -0.958 18.251 19.000 0.350 0.000 0.822 30 A HN 0.407 nan 8.150 nan 0.000 0.444 31 A N -0.916 121.994 122.820 0.151 0.000 1.908 31 A HA -0.242 4.078 4.320 0.000 0.000 0.218 31 A C 2.152 179.757 177.584 0.035 0.000 1.181 31 A CA 1.749 53.839 52.037 0.088 0.000 0.627 31 A CB -0.605 18.430 19.000 0.059 0.000 0.818 31 A HN 0.669 nan 8.150 nan 0.000 0.445 32 Q N -1.587 118.197 119.800 -0.025 0.000 2.050 32 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 32 Q C 2.039 177.898 176.000 -0.235 0.000 0.980 32 Q CA 1.830 57.529 55.803 -0.173 0.000 0.840 32 Q CB -0.265 28.291 28.738 -0.303 0.000 0.898 32 Q HN 0.898 nan 8.270 nan 0.000 0.424 33 W N 0.935 122.214 121.300 -0.035 0.000 2.358 33 W HA -0.183 4.477 4.660 0.000 0.000 0.303 33 W C 2.220 178.726 176.519 -0.021 0.000 1.208 33 W CA 0.711 58.027 57.345 -0.048 0.000 1.274 33 W CB -0.010 29.452 29.460 0.004 0.000 1.138 33 W HN 0.194 nan 8.180 nan 0.000 0.515 34 E N -0.141 120.199 120.200 0.234 0.000 2.106 34 E HA -0.182 4.168 4.350 0.000 0.000 0.192 34 E C 2.268 178.905 176.600 0.062 0.000 0.984 34 E CA 1.503 57.992 56.400 0.148 0.000 0.806 34 E CB -0.597 29.182 29.700 0.132 0.000 0.750 34 E HN 0.017 nan 8.360 nan 0.000 0.458 35 S N -0.552 115.158 115.700 0.017 0.000 2.368 35 S HA -0.153 4.317 4.470 0.000 0.000 0.225 35 S C 2.135 176.707 174.600 -0.046 0.000 1.030 35 S CA 1.425 59.609 58.200 -0.026 0.000 0.999 35 S CB -0.392 62.773 63.200 -0.059 0.000 0.844 35 S HN 0.276 nan 8.310 nan 0.000 0.459 36 V N 0.660 120.514 119.914 -0.099 0.000 2.515 36 V HA -0.022 4.098 4.120 0.000 0.000 0.250 36 V C 2.127 178.220 176.094 -0.001 0.000 1.058 36 V CA 1.799 64.018 62.300 -0.134 0.000 1.064 36 V CB -0.927 30.636 31.823 -0.433 0.000 0.675 36 V HN 0.537 nan 8.190 nan 0.000 0.461 37 L N 0.577 121.833 121.223 0.055 0.000 2.046 37 L HA -0.082 4.258 4.340 0.000 0.000 0.208 37 L C 3.300 180.188 176.870 0.030 0.000 1.077 37 L CA 2.373 57.252 54.840 0.067 0.000 0.747 37 L CB -1.067 41.043 42.059 0.086 0.000 0.896 37 L HN 0.505 nan 8.230 nan 0.000 0.432 38 K N 0.167 120.577 120.400 0.016 0.000 2.147 38 K HA -0.140 4.180 4.320 0.000 0.000 0.205 38 K C 2.088 178.692 176.600 0.007 0.000 1.049 38 K CA 1.694 57.983 56.287 0.004 0.000 0.936 38 K CB -1.083 31.417 32.500 -0.001 0.000 0.722 38 K HN 0.573 nan 8.250 nan 0.000 0.446 39 S N -1.596 114.110 115.700 0.010 0.000 2.593 39 S HA 0.356 4.826 4.470 0.000 0.000 0.217 39 S C 1.632 176.248 174.600 0.028 0.000 0.966 39 S CA 0.718 58.928 58.200 0.016 0.000 0.914 39 S CB -0.261 62.949 63.200 0.017 0.000 0.776 39 S HN 1.616 nan 8.310 nan 0.000 0.523 40 G N 1.521 110.340 108.800 0.032 0.000 2.221 40 G HA2 -0.241 3.719 3.960 0.000 0.000 0.265 40 G HA3 -0.241 3.719 3.960 0.000 0.000 0.265 40 G C 0.152 175.089 174.900 0.061 0.000 1.041 40 G CA 0.341 45.465 45.100 0.041 0.000 0.807 40 G HN 0.592 nan 8.290 nan 0.000 0.502 41 Q N -0.572 119.278 119.800 0.084 0.000 2.241 41 Q HA 0.317 4.657 4.340 0.000 0.000 0.296 41 Q C 1.939 178.068 176.000 0.215 0.000 0.889 41 Q CA -0.711 55.176 55.803 0.141 0.000 1.089 41 Q CB 0.178 29.018 28.738 0.171 0.000 1.195 41 Q HN 0.538 nan 8.270 nan 0.000 0.451 42 I N 0.461 121.129 120.570 0.163 0.000 2.252 42 I HA -0.294 3.876 4.170 0.000 0.000 0.245 42 I C 2.369 178.611 176.117 0.208 0.000 1.102 42 I CA 1.589 63.013 61.300 0.207 0.000 1.385 42 I CB -0.365 37.723 38.000 0.146 0.000 1.064 42 I HN 0.457 nan 8.210 nan 0.000 0.414 43 Q N 1.243 121.122 119.800 0.132 0.000 2.030 43 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 43 Q C -0.712 175.352 176.000 0.108 0.000 0.986 43 Q CA 2.378 58.237 55.803 0.093 0.000 0.843 43 Q CB -0.713 28.059 28.738 0.057 0.000 0.904 43 Q HN 0.306 nan 8.270 nan 0.000 0.420 44 P HA -0.153 nan 4.420 nan 0.000 0.228 44 P C 0.063 177.328 177.300 -0.059 0.000 1.151 44 P CA 1.323 64.433 63.100 0.016 0.000 0.770 44 P CB -0.020 31.666 31.700 -0.023 0.000 0.786 45 H N -1.153 117.980 119.070 0.106 0.000 2.551 45 H HA 0.243 4.799 4.556 -0.000 0.000 0.271 45 H C 1.972 177.439 175.328 0.232 0.000 0.984 45 H CA -0.067 56.076 56.048 0.157 0.000 1.164 45 H CB 0.191 30.069 29.762 0.193 0.000 1.437 45 H HN 0.147 nan 8.280 nan 0.000 0.550 46 L N 0.366 121.742 121.223 0.256 0.000 2.012 46 L HA -0.198 4.142 4.340 0.000 0.000 0.210 46 L C 1.959 178.989 176.870 0.266 0.000 1.073 46 L CA 1.257 56.230 54.840 0.221 0.000 0.748 46 L CB -0.203 41.938 42.059 0.137 0.000 0.891 46 L HN 0.127 nan 8.230 nan 0.000 0.431 47 D N -0.482 120.058 120.400 0.234 0.000 2.149 47 D HA -0.245 4.395 4.640 0.000 0.000 0.198 47 D C 2.111 178.512 176.300 0.168 0.000 0.990 47 D CA 1.137 55.247 54.000 0.183 0.000 0.839 47 D CB -0.119 40.742 40.800 0.102 0.000 0.948 47 D HN 0.398 nan 8.370 nan 0.000 0.460 48 Q N -0.180 119.734 119.800 0.190 0.000 2.079 48 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 48 Q C 2.170 178.355 176.000 0.309 0.000 0.974 48 Q CA 0.547 56.483 55.803 0.223 0.000 0.840 48 Q CB -0.100 28.778 28.738 0.233 0.000 0.898 48 Q HN 0.145 nan 8.270 nan 0.000 0.430 49 L N 1.743 123.189 121.223 0.371 0.000 2.012 49 L HA -0.237 4.103 4.340 0.000 0.000 0.210 49 L C 2.035 178.914 176.870 0.016 0.000 1.073 49 L CA 2.095 57.001 54.840 0.109 0.000 0.748 49 L CB -1.041 40.977 42.059 -0.069 0.000 0.891 49 L HN 0.364 nan 8.230 nan 0.000 0.431 50 N N -0.668 118.103 118.700 0.118 0.000 2.104 50 N HA -0.225 4.515 4.740 0.000 0.000 0.190 50 N C 1.967 177.574 175.510 0.163 0.000 1.024 50 N CA 1.662 54.815 53.050 0.171 0.000 0.853 50 N CB -0.081 38.551 38.487 0.242 0.000 1.008 50 N HN 0.367 nan 8.380 nan 0.000 0.424 51 L N 1.273 122.568 121.223 0.119 0.000 2.056 51 L HA -0.066 4.274 4.340 0.000 0.000 0.207 51 L C 2.292 179.160 176.870 -0.004 0.000 1.078 51 L CA 1.165 56.038 54.840 0.055 0.000 0.749 51 L CB -0.697 41.400 42.059 0.062 0.000 0.901 51 L HN -0.056 nan 8.230 nan 0.000 0.433 52 V N -0.178 119.754 119.914 0.032 0.000 2.287 52 V HA -0.314 3.806 4.120 0.000 0.000 0.248 52 V C 2.514 178.550 176.094 -0.095 0.000 1.053 52 V CA 2.140 64.441 62.300 0.001 0.000 1.027 52 V CB -0.592 31.278 31.823 0.079 0.000 0.646 52 V HN 0.441 nan 8.190 nan 0.000 0.447 53 L N -0.479 120.661 121.223 -0.137 0.000 2.376 53 L HA -0.095 4.245 4.340 0.000 0.000 0.219 53 L C 2.615 179.393 176.870 -0.153 0.000 1.133 53 L CA 1.020 55.762 54.840 -0.163 0.000 0.816 53 L CB -0.583 41.363 42.059 -0.188 0.000 0.933 53 L HN 0.275 nan 8.230 nan 0.000 0.449 54 R N 0.423 120.753 120.500 -0.283 0.000 2.081 54 R HA -0.166 4.174 4.340 0.000 0.000 0.235 54 R C 1.072 177.180 176.300 -0.320 0.000 1.131 54 R CA 1.837 57.557 56.100 -0.634 0.000 0.960 54 R CB 0.066 29.921 30.300 -0.742 0.000 0.856 54 R HN 0.331 nan 8.270 nan 0.000 0.436 55 D N -0.523 119.756 120.400 -0.202 0.000 2.379 55 D HA 0.102 4.742 4.640 0.000 0.000 0.208 55 D C -0.390 175.842 176.300 -0.113 0.000 1.065 55 D CA 0.293 54.212 54.000 -0.136 0.000 0.848 55 D CB 0.344 41.084 40.800 -0.100 0.000 0.949 55 D HN 0.161 nan 8.370 nan 0.000 0.509 56 N N 0.024 118.648 118.700 -0.127 0.000 2.352 56 N HA 0.131 4.871 4.740 0.000 0.000 0.291 56 N C 0.607 176.003 175.510 -0.189 0.000 1.040 56 N CA -0.124 52.851 53.050 -0.124 0.000 0.864 56 N CB 2.439 40.875 38.487 -0.086 0.000 1.440 56 N HN -0.268 nan 8.380 nan 0.000 0.483 57 T N 1.168 115.563 114.554 -0.264 0.000 2.652 57 T HA -0.024 4.326 4.350 0.000 0.000 0.267 57 T C 0.447 174.722 174.700 -0.709 0.000 1.039 57 T CA 1.577 63.355 62.100 -0.536 0.000 1.153 57 T CB -0.106 68.358 68.868 -0.674 0.000 0.863 57 T HN 0.402 nan 8.240 nan 0.000 0.428 58 F N -1.103 118.832 119.950 -0.026 0.000 2.575 58 F HA 0.496 5.023 4.527 -0.000 0.000 0.330 58 F C 1.333 177.086 175.800 -0.078 0.000 1.056 58 F CA -1.192 56.815 58.000 0.012 0.000 0.964 58 F CB 1.109 40.142 39.000 0.055 0.000 1.258 58 F HN -0.180 nan 8.300 nan 0.000 0.484 59 I N 0.655 121.268 120.570 0.073 0.000 2.208 59 I HA -0.185 3.985 4.170 0.000 0.000 0.245 59 I C 1.243 177.358 176.117 -0.004 0.000 1.097 59 I CA 1.223 62.423 61.300 -0.166 0.000 1.363 59 I CB -0.300 37.474 38.000 -0.378 0.000 1.051 59 I HN 0.319 nan 8.210 nan 0.000 0.413 60 V N 0.416 120.398 119.914 0.113 0.000 3.331 60 V HA 0.137 4.257 4.120 0.000 0.000 0.332 60 V C 0.757 176.928 176.094 0.129 0.000 1.341 60 V CA 0.140 62.536 62.300 0.160 0.000 1.218 60 V CB -0.584 31.416 31.823 0.296 0.000 1.152 60 V HN 0.509 nan 8.190 nan 0.000 0.445 61 S N 0.624 116.390 115.700 0.110 0.000 3.698 61 S HA -0.165 4.306 4.470 0.000 0.000 0.338 61 S C 0.674 175.345 174.600 0.119 0.000 1.089 61 S CA 1.002 59.248 58.200 0.076 0.000 0.991 61 S CB -1.832 61.378 63.200 0.016 0.000 0.909 61 S HN 0.967 nan 8.310 nan 0.000 0.485 62 T N -1.389 113.295 114.554 0.218 0.000 2.936 62 T HA 0.743 5.093 4.350 0.000 0.000 0.282 62 T C 1.221 176.087 174.700 0.277 0.000 1.003 62 T CA -1.085 61.152 62.100 0.228 0.000 1.005 62 T CB 1.066 70.080 68.868 0.244 0.000 1.097 62 T HN 0.107 nan 8.240 nan 0.000 0.532 63 L N -0.736 120.585 121.223 0.163 0.000 2.341 63 L HA 0.221 4.561 4.340 0.000 0.000 0.214 63 L C -0.047 176.987 176.870 0.274 0.000 1.115 63 L CA 0.583 55.508 54.840 0.140 0.000 0.820 63 L CB -0.107 41.905 42.059 -0.078 0.000 0.944 63 L HN 0.548 nan 8.230 nan 0.000 0.452 64 Y N -0.721 119.617 120.300 0.064 0.000 2.524 64 Y HA 0.457 5.007 4.550 -0.000 0.000 0.344 64 Y C -2.159 173.384 175.900 -0.595 0.000 1.012 64 Y CA -4.313 53.657 58.100 -0.217 0.000 1.068 64 Y CB 0.661 39.045 38.460 -0.127 0.000 1.249 64 Y HN -0.254 nan 8.280 nan 0.000 0.468 65 P HA 0.116 nan 4.420 nan 0.000 0.269 65 P C -0.178 176.948 177.300 -0.290 0.000 1.209 65 P CA 0.031 62.668 63.100 -0.772 0.000 0.776 65 P CB 0.588 31.896 31.700 -0.653 0.000 0.876 66 T N -2.678 111.781 114.554 -0.159 0.000 2.922 66 T HA 0.292 4.642 4.350 0.000 0.000 0.281 66 T C 1.425 176.031 174.700 -0.157 0.000 1.005 66 T CA -0.083 61.947 62.100 -0.118 0.000 0.982 66 T CB 0.419 69.259 68.868 -0.047 0.000 1.158 66 T HN 0.319 nan 8.240 nan 0.000 0.566 67 S N -0.183 115.399 115.700 -0.197 0.000 2.419 67 S HA -0.133 4.337 4.470 0.000 0.000 0.233 67 S C 1.877 176.214 174.600 -0.437 0.000 1.016 67 S CA 1.463 59.432 58.200 -0.385 0.000 0.974 67 S CB -1.574 61.433 63.200 -0.322 0.000 0.786 67 S HN 0.795 nan 8.310 nan 0.000 0.492 68 T N 2.657 117.147 114.554 -0.106 0.000 2.684 68 T HA -0.139 4.211 4.350 0.000 0.000 0.267 68 T C 1.477 176.211 174.700 0.057 0.000 1.036 68 T CA 1.640 63.769 62.100 0.048 0.000 1.148 68 T CB -0.652 68.290 68.868 0.123 0.000 0.863 68 T HN 0.487 nan 8.240 nan 0.000 0.436 69 D N 0.791 121.237 120.400 0.076 0.000 2.092 69 D HA -0.090 4.550 4.640 0.000 0.000 0.193 69 D C 2.313 178.757 176.300 0.239 0.000 0.994 69 D CA 1.098 55.270 54.000 0.287 0.000 0.828 69 D CB -0.267 40.681 40.800 0.247 0.000 0.963 69 D HN 0.209 nan 8.370 nan 0.000 0.450 70 V N 0.921 120.831 119.914 -0.006 0.000 2.343 70 V HA -0.241 3.879 4.120 0.000 0.000 0.247 70 V C 2.043 178.228 176.094 0.152 0.000 1.051 70 V CA 1.756 64.051 62.300 -0.007 0.000 1.036 70 V CB -0.728 30.996 31.823 -0.164 0.000 0.654 70 V HN 0.290 nan 8.190 nan 0.000 0.451 71 H N -1.116 118.044 119.070 0.151 0.000 2.363 71 H HA -0.060 4.496 4.556 0.000 0.000 0.301 71 H C 2.279 177.697 175.328 0.151 0.000 1.074 71 H CA 1.198 57.323 56.048 0.128 0.000 1.354 71 H CB 0.027 29.848 29.762 0.098 0.000 1.397 71 H HN 0.240 nan 8.280 nan 0.000 0.516 72 V N 0.888 120.984 119.914 0.303 0.000 2.358 72 V HA -0.254 3.866 4.120 0.000 0.000 0.246 72 V C 2.093 178.404 176.094 0.362 0.000 1.047 72 V CA 1.739 64.190 62.300 0.253 0.000 1.035 72 V CB -0.614 31.247 31.823 0.063 0.000 0.658 72 V HN 0.351 nan 8.190 nan 0.000 0.452 73 F N 1.156 121.299 119.950 0.322 0.000 2.161 73 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 73 F C 2.432 178.253 175.800 0.035 0.000 1.089 73 F CA 2.227 60.283 58.000 0.093 0.000 1.282 73 F CB -0.215 38.622 39.000 -0.271 0.000 1.010 73 F HN 0.177 nan 8.300 nan 0.000 0.485 74 E N -0.198 120.006 120.200 0.005 0.000 2.150 74 E HA -0.140 4.210 4.350 0.000 0.000 0.193 74 E C 2.157 178.672 176.600 -0.141 0.000 0.985 74 E CA 1.455 57.789 56.400 -0.111 0.000 0.814 74 E CB -0.014 29.727 29.700 0.069 0.000 0.752 74 E HN 0.393 nan 8.360 nan 0.000 0.466 75 V N 0.288 120.175 119.914 -0.045 0.000 2.685 75 V HA -0.022 4.098 4.120 0.000 0.000 0.244 75 V C 2.245 178.302 176.094 -0.061 0.000 1.054 75 V CA 1.215 63.494 62.300 -0.035 0.000 1.076 75 V CB -0.022 31.818 31.823 0.029 0.000 0.725 75 V HN 0.252 nan 8.190 nan 0.000 0.467 76 A N 0.213 123.014 122.820 -0.030 0.000 1.930 76 A HA -0.138 4.182 4.320 0.000 0.000 0.217 76 A C 2.110 179.621 177.584 -0.122 0.000 1.175 76 A CA 1.794 53.823 52.037 -0.014 0.000 0.627 76 A CB -0.467 18.619 19.000 0.145 0.000 0.815 76 A HN 0.435 nan 8.150 nan 0.000 0.443 77 L N 0.908 121.945 121.223 -0.310 0.000 1.970 77 L HA -0.075 4.265 4.340 0.000 0.000 0.212 77 L C -0.662 176.077 176.870 -0.219 0.000 1.071 77 L CA 2.793 57.416 54.840 -0.362 0.000 0.751 77 L CB -1.157 40.452 42.059 -0.751 0.000 0.889 77 L HN 0.230 nan 8.230 nan 0.000 0.432 78 P HA -0.169 nan 4.420 nan 0.000 0.223 78 P C 2.234 179.479 177.300 -0.092 0.000 1.151 78 P CA 1.356 64.383 63.100 -0.123 0.000 0.787 78 P CB -0.073 31.565 31.700 -0.104 0.000 0.788 79 L N -0.563 120.601 121.223 -0.097 0.000 2.005 79 L HA -0.107 4.233 4.340 0.000 0.000 0.207 79 L C 2.443 179.244 176.870 -0.116 0.000 1.072 79 L CA 1.440 56.228 54.840 -0.086 0.000 0.744 79 L CB -0.556 41.457 42.059 -0.077 0.000 0.895 79 L HN -0.155 nan 8.230 nan 0.000 0.433 80 I N 0.105 120.582 120.570 -0.154 0.000 2.226 80 I HA -0.304 3.866 4.170 0.000 0.000 0.245 80 I C 2.507 178.552 176.117 -0.119 0.000 1.100 80 I CA 1.391 62.572 61.300 -0.199 0.000 1.374 80 I CB -0.936 36.939 38.000 -0.208 0.000 1.057 80 I HN 0.330 nan 8.210 nan 0.000 0.413 81 K N 0.875 121.222 120.400 -0.088 0.000 2.063 81 K HA -0.210 4.110 4.320 0.000 0.000 0.208 81 K C 1.968 178.556 176.600 -0.019 0.000 1.048 81 K CA 2.041 58.302 56.287 -0.043 0.000 0.928 81 K CB -0.528 31.944 32.500 -0.045 0.000 0.713 81 K HN 0.543 nan 8.250 nan 0.000 0.442 82 D N 1.133 121.515 120.400 -0.030 0.000 2.178 82 D HA -0.037 4.603 4.640 0.000 0.000 0.202 82 D C 1.999 178.300 176.300 0.002 0.000 0.974 82 D CA 0.819 54.812 54.000 -0.012 0.000 0.841 82 D CB -0.413 40.376 40.800 -0.018 0.000 0.953 82 D HN 0.065 nan 8.370 nan 0.000 0.478 83 L N -0.014 121.203 121.223 -0.011 0.000 2.027 83 L HA -0.087 4.254 4.340 0.000 0.000 0.206 83 L C 2.971 179.880 176.870 0.065 0.000 1.074 83 L CA 0.704 55.557 54.840 0.021 0.000 0.745 83 L CB -0.372 41.679 42.059 -0.012 0.000 0.898 83 L HN 0.187 nan 8.230 nan 0.000 0.433 84 V N 0.389 120.343 119.914 0.066 0.000 2.282 84 V HA -0.353 3.767 4.120 0.000 0.000 0.249 84 V C 2.797 178.954 176.094 0.104 0.000 1.057 84 V CA 1.972 64.353 62.300 0.134 0.000 1.032 84 V CB -0.883 31.038 31.823 0.163 0.000 0.645 84 V HN 0.510 nan 8.190 nan 0.000 0.447 85 A N 0.269 123.128 122.820 0.065 0.000 1.940 85 A HA -0.195 4.125 4.320 0.000 0.000 0.219 85 A C 2.247 179.857 177.584 0.044 0.000 1.176 85 A CA 2.383 54.448 52.037 0.048 0.000 0.631 85 A CB -0.494 18.523 19.000 0.028 0.000 0.814 85 A HN 0.746 nan 8.150 nan 0.000 0.446 86 S N -0.672 115.055 115.700 0.045 0.000 2.568 86 S HA 0.270 4.740 4.470 0.000 0.000 0.232 86 S C 0.631 175.259 174.600 0.048 0.000 0.975 86 S CA 0.340 58.564 58.200 0.039 0.000 0.949 86 S CB -0.637 62.582 63.200 0.032 0.000 0.829 86 S HN 0.772 nan 8.310 nan 0.000 0.479 87 S N 1.428 117.166 115.700 0.064 0.000 2.592 87 S HA 0.373 4.843 4.470 0.000 0.000 0.271 87 S C 0.898 175.529 174.600 0.052 0.000 1.326 87 S CA -0.710 57.533 58.200 0.071 0.000 1.024 87 S CB 0.788 64.050 63.200 0.104 0.000 0.921 87 S HN 0.173 nan 8.310 nan 0.000 0.527 88 K N 0.639 121.068 120.400 0.047 0.000 2.366 88 K HA 0.128 4.448 4.320 0.000 0.000 0.198 88 K C -0.230 176.387 176.600 0.030 0.000 1.044 88 K CA 0.699 57.005 56.287 0.033 0.000 0.973 88 K CB -0.591 31.926 32.500 0.028 0.000 0.767 88 K HN 0.858 nan 8.250 nan 0.000 0.475 89 D N -0.924 119.500 120.400 0.039 0.000 2.548 89 D HA 0.075 4.715 4.640 0.000 0.000 0.214 89 D C 0.528 176.856 176.300 0.047 0.000 1.345 89 D CA -0.213 53.805 54.000 0.030 0.000 0.945 89 D CB 1.289 42.102 40.800 0.021 0.000 1.499 89 D HN -0.332 nan 8.370 nan 0.000 0.579 90 V N 4.391 124.325 119.914 0.033 0.000 2.407 90 V HA -0.165 3.955 4.120 0.000 0.000 0.248 90 V C 2.372 178.489 176.094 0.038 0.000 1.055 90 V CA 1.775 64.107 62.300 0.053 0.000 1.049 90 V CB -0.335 31.473 31.823 -0.025 0.000 0.662 90 V HN 0.627 nan 8.190 nan 0.000 0.455 91 K N -0.112 120.269 120.400 -0.031 0.000 2.097 91 K HA -0.164 4.156 4.320 0.000 0.000 0.206 91 K C 2.305 178.939 176.600 0.057 0.000 1.049 91 K CA 1.720 57.992 56.287 -0.025 0.000 0.933 91 K CB -0.153 32.322 32.500 -0.043 0.000 0.717 91 K HN 0.462 nan 8.250 nan 0.000 0.442 92 S N 0.266 115.995 115.700 0.048 0.000 2.370 92 S HA -0.125 4.345 4.470 0.000 0.000 0.226 92 S C 1.844 176.480 174.600 0.060 0.000 1.033 92 S CA 1.865 60.088 58.200 0.039 0.000 1.011 92 S CB -0.384 62.832 63.200 0.026 0.000 0.852 92 S HN 0.452 nan 8.310 nan 0.000 0.457 93 T N 0.953 115.592 114.554 0.142 0.000 2.708 93 T HA -0.072 4.278 4.350 0.000 0.000 0.266 93 T C 1.493 176.358 174.700 0.275 0.000 1.037 93 T CA 1.287 63.521 62.100 0.223 0.000 1.146 93 T CB -0.490 68.562 68.868 0.307 0.000 0.865 93 T HN 0.471 nan 8.240 nan 0.000 0.435 94 Y N 1.384 121.729 120.300 0.075 0.000 2.145 94 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 94 Y C 3.108 179.009 175.900 0.001 0.000 1.145 94 Y CA 0.981 59.121 58.100 0.067 0.000 1.148 94 Y CB -0.618 37.869 38.460 0.044 0.000 0.981 94 Y HN 0.140 nan 8.280 nan 0.000 0.507 95 T N -0.963 113.668 114.554 0.128 0.000 2.803 95 T HA -0.172 4.178 4.350 0.000 0.000 0.269 95 T C 1.671 176.309 174.700 -0.104 0.000 1.052 95 T CA 1.888 63.992 62.100 0.006 0.000 1.136 95 T CB -0.375 68.496 68.868 0.005 0.000 0.864 95 T HN 0.381 nan 8.240 nan 0.000 0.467 96 T N -0.009 114.434 114.554 -0.185 0.000 3.043 96 T HA 0.064 4.414 4.350 0.000 0.000 0.263 96 T C 0.508 174.838 174.700 -0.617 0.000 1.094 96 T CA 0.631 62.464 62.100 -0.445 0.000 1.127 96 T CB -0.111 68.369 68.868 -0.646 0.000 0.905 96 T HN 0.529 nan 8.240 nan 0.000 0.490 97 Y N 0.337 120.600 120.300 -0.063 0.000 2.672 97 Y HA 0.396 4.946 4.550 -0.000 0.000 0.272 97 Y C 1.671 177.482 175.900 -0.149 0.000 1.055 97 Y CA -0.950 57.101 58.100 -0.081 0.000 1.151 97 Y CB 0.319 38.742 38.460 -0.062 0.000 1.190 97 Y HN -0.144 nan 8.280 nan 0.000 0.574 98 R N 0.016 120.398 120.500 -0.197 0.000 2.105 98 R HA -0.155 4.185 4.340 0.000 0.000 0.239 98 R C 1.131 177.305 176.300 -0.211 0.000 1.135 98 R CA 1.564 57.508 56.100 -0.260 0.000 0.967 98 R CB -0.213 29.805 30.300 -0.469 0.000 0.861 98 R HN 0.581 nan 8.270 nan 0.000 0.442 99 H N -0.049 119.073 119.070 0.087 0.000 2.415 99 H HA 0.097 4.653 4.556 0.000 0.000 0.297 99 H C 2.321 177.717 175.328 0.113 0.000 1.048 99 H CA 0.640 56.731 56.048 0.071 0.000 1.365 99 H CB -0.199 29.578 29.762 0.024 0.000 1.421 99 H HN 0.132 nan 8.280 nan 0.000 0.533 100 I N 1.040 121.732 120.570 0.204 0.000 2.264 100 I HA -0.257 3.913 4.170 0.000 0.000 0.248 100 I C 2.311 178.616 176.117 0.313 0.000 1.111 100 I CA 1.073 62.525 61.300 0.252 0.000 1.382 100 I CB -0.260 37.852 38.000 0.186 0.000 1.060 100 I HN 0.107 nan 8.210 nan 0.000 0.418 101 L N 0.122 121.445 121.223 0.166 0.000 2.109 101 L HA -0.159 4.181 4.340 0.000 0.000 0.207 101 L C 2.789 179.752 176.870 0.155 0.000 1.086 101 L CA 1.001 55.901 54.840 0.100 0.000 0.760 101 L CB -0.597 41.444 42.059 -0.031 0.000 0.910 101 L HN 0.226 nan 8.230 nan 0.000 0.437 102 R N -0.105 120.501 120.500 0.178 0.000 2.083 102 R HA -0.266 4.074 4.340 0.000 0.000 0.237 102 R C 2.286 178.740 176.300 0.257 0.000 1.137 102 R CA 2.391 58.604 56.100 0.188 0.000 0.951 102 R CB -0.505 29.903 30.300 0.180 0.000 0.851 102 R HN 0.461 nan 8.270 nan 0.000 0.434 103 W N 0.945 122.300 121.300 0.092 0.000 2.409 103 W HA -0.036 4.624 4.660 0.000 0.000 0.299 103 W C 1.682 178.308 176.519 0.178 0.000 1.203 103 W CA 0.968 58.381 57.345 0.113 0.000 1.298 103 W CB -0.205 29.296 29.460 0.068 0.000 1.127 103 W HN 0.011 nan 8.180 nan 0.000 0.528 104 I N 0.814 121.516 120.570 0.221 0.000 2.179 104 I HA -0.313 3.857 4.170 0.000 0.000 0.242 104 I C 2.267 178.414 176.117 0.049 0.000 1.088 104 I CA 2.096 63.455 61.300 0.099 0.000 1.357 104 I CB -0.726 37.393 38.000 0.199 0.000 1.051 104 I HN -0.012 nan 8.210 nan 0.000 0.409 105 D N 0.268 120.719 120.400 0.084 0.000 2.104 105 D HA -0.283 4.357 4.640 0.000 0.000 0.194 105 D C 2.072 178.374 176.300 0.003 0.000 0.994 105 D CA 1.581 55.613 54.000 0.053 0.000 0.830 105 D CB -0.236 40.614 40.800 0.083 0.000 0.959 105 D HN 0.376 nan 8.370 nan 0.000 0.452 106 Y N 0.095 120.349 120.300 -0.077 0.000 2.089 106 Y HA -0.214 4.336 4.550 0.000 0.000 0.282 106 Y C 2.298 178.041 175.900 -0.263 0.000 1.139 106 Y CA 1.869 59.907 58.100 -0.104 0.000 1.123 106 Y CB -0.192 38.262 38.460 -0.010 0.000 0.980 106 Y HN -0.066 nan 8.280 nan 0.000 0.493 107 M N 0.606 120.027 119.600 -0.299 0.000 2.175 107 M HA -0.222 4.258 4.480 0.000 0.000 0.264 107 M C 2.233 178.026 176.300 -0.844 0.000 1.063 107 M CA 2.010 56.843 55.300 -0.778 0.000 1.119 107 M CB -1.412 30.228 32.600 -1.601 0.000 1.377 107 M HN 0.606 nan 8.290 nan 0.000 0.415 108 Q N -0.311 119.178 119.800 -0.518 0.000 2.224 108 Q HA -0.147 4.193 4.340 0.000 0.000 0.203 108 Q C 1.278 177.175 176.000 -0.171 0.000 0.970 108 Q CA 1.499 57.209 55.803 -0.154 0.000 0.865 108 Q CB -0.336 28.500 28.738 0.162 0.000 0.922 108 Q HN 0.391 nan 8.270 nan 0.000 0.445 109 N N 1.176 119.738 118.700 -0.230 0.000 2.173 109 N HA -0.075 4.665 4.740 0.000 0.000 0.184 109 N C 1.662 176.992 175.510 -0.300 0.000 1.025 109 N CA 0.976 53.888 53.050 -0.230 0.000 0.852 109 N CB -0.343 38.005 38.487 -0.231 0.000 0.998 109 N HN 0.218 nan 8.380 nan 0.000 0.427 110 L N 0.572 121.528 121.223 -0.445 0.000 2.013 110 L HA -0.058 4.282 4.340 0.000 0.000 0.212 110 L C 1.306 178.004 176.870 -0.287 0.000 1.073 110 L CA 1.646 56.236 54.840 -0.416 0.000 0.753 110 L CB -0.266 41.517 42.059 -0.461 0.000 0.890 110 L HN 0.152 nan 8.230 nan 0.000 0.432 111 L N -0.562 120.487 121.223 -0.290 0.000 2.611 111 L HA 0.126 4.466 4.340 0.000 0.000 0.229 111 L C 0.444 177.242 176.870 -0.120 0.000 1.137 111 L CA 0.025 54.746 54.840 -0.199 0.000 0.901 111 L CB -0.428 41.502 42.059 -0.216 0.000 1.098 111 L HN 0.306 nan 8.230 nan 0.000 0.456 112 E N -0.671 119.455 120.200 -0.124 0.000 2.389 112 E HA -0.179 4.171 4.350 0.000 0.000 0.243 112 E C -0.046 176.531 176.600 -0.039 0.000 1.154 112 E CA -0.123 56.230 56.400 -0.079 0.000 0.723 112 E CB -1.666 27.993 29.700 -0.069 0.000 1.261 112 E HN 0.170 nan 8.360 nan 0.000 0.390 113 V N 1.555 121.459 119.914 -0.017 0.000 2.788 113 V HA -0.015 4.105 4.120 0.000 0.000 0.307 113 V C 1.222 177.322 176.094 0.010 0.000 1.069 113 V CA 0.736 63.053 62.300 0.029 0.000 1.173 113 V CB 1.345 33.229 31.823 0.102 0.000 0.925 113 V HN 0.462 nan 8.190 nan 0.000 0.492 114 S N 3.407 119.112 115.700 0.009 0.000 2.572 114 S HA 0.082 4.552 4.470 0.000 0.000 0.279 114 S C 1.275 175.878 174.600 0.004 0.000 1.341 114 S CA 0.092 58.293 58.200 0.001 0.000 1.043 114 S CB 1.101 64.300 63.200 -0.001 0.000 0.887 114 S HN 0.704 nan 8.310 nan 0.000 0.516 115 S N 1.873 117.573 115.700 0.001 0.000 2.402 115 S HA -0.131 4.339 4.470 0.000 0.000 0.233 115 S C 1.956 176.559 174.600 0.006 0.000 1.030 115 S CA 1.802 60.004 58.200 0.004 0.000 1.003 115 S CB -0.807 62.394 63.200 0.002 0.000 0.813 115 S HN 0.924 nan 8.310 nan 0.000 0.477 116 T N 0.980 115.535 114.554 0.003 0.000 2.857 116 T HA -0.079 4.271 4.350 0.000 0.000 0.266 116 T C 1.169 175.868 174.700 -0.001 0.000 1.048 116 T CA 1.240 63.341 62.100 0.001 0.000 1.139 116 T CB -0.340 68.527 68.868 -0.001 0.000 0.874 116 T HN 0.237 nan 8.240 nan 0.000 0.455 117 D N 0.688 121.086 120.400 -0.003 0.000 2.323 117 D HA 0.136 4.776 4.640 0.000 0.000 0.209 117 D C 0.897 177.190 176.300 -0.011 0.000 0.973 117 D CA 0.413 54.405 54.000 -0.013 0.000 0.874 117 D CB 0.024 40.815 40.800 -0.014 0.000 0.930 117 D HN 0.410 nan 8.370 nan 0.000 0.521 118 K N 0.583 120.988 120.400 0.008 0.000 2.380 118 K HA 0.085 4.405 4.320 0.000 0.000 0.267 118 K C -0.003 176.607 176.600 0.016 0.000 0.990 118 K CA -0.475 55.825 56.287 0.022 0.000 0.946 118 K CB 0.774 33.290 32.500 0.027 0.000 0.937 118 K HN -0.023 nan 8.250 nan 0.000 0.491 119 L N 2.619 123.855 121.223 0.023 0.000 2.290 119 L HA 0.098 4.438 4.340 0.000 0.000 0.284 119 L C 0.114 177.020 176.870 0.060 0.000 1.078 119 L CA 0.219 55.076 54.840 0.027 0.000 0.815 119 L CB 0.905 42.963 42.059 -0.001 0.000 1.162 119 L HN 0.468 nan 8.230 nan 0.000 0.435 120 E N 5.839 126.091 120.200 0.087 0.000 2.493 120 E HA 0.045 4.396 4.350 0.000 0.000 0.255 120 E C 0.415 177.114 176.600 0.166 0.000 0.999 120 E CA 0.665 57.131 56.400 0.111 0.000 0.934 120 E CB 0.076 29.844 29.700 0.114 0.000 0.940 120 E HN 0.801 nan 8.360 nan 0.000 0.473 121 I N 0.000 120.645 120.570 0.125 0.000 2.984 121 I HA 0.000 4.170 4.170 0.000 0.000 0.288 121 I CA 0.000 61.384 61.300 0.141 0.000 1.566 121 I CB 0.000 38.087 38.000 0.145 0.000 1.214 121 I HN 0.000 nan 8.210 nan 0.000 0.494