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 3iu5_1_A DATA FIRST_RESID 41 DATA SEQUENCE SMTVDPIAVC HELYNTIRDY KDEQGRLLCE LFIRAPKRRN QPDYYEVVSQ DATA SEQUENCE PIDLMKIQQK LKMEEYDDVN LLTADFQLLF NNAKSYYKPD SPEYKAACKL DATA SEQUENCE WDLYLRTRNE FVQK 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 41 S HA 0.000 nan 4.470 nan 0.000 0.327 41 S C 0.000 174.618 174.600 0.030 0.000 1.055 41 S CA 0.000 58.219 58.200 0.032 0.000 1.107 41 S CB 0.000 63.227 63.200 0.045 0.000 0.593 42 M N 1.649 121.261 119.600 0.021 0.000 2.476 42 M HA 0.077 4.558 4.480 0.002 0.000 0.262 42 M C 0.172 176.485 176.300 0.022 0.000 1.079 42 M CA 1.000 56.311 55.300 0.019 0.000 1.104 42 M CB -0.173 32.435 32.600 0.013 0.000 1.409 42 M HN 0.597 nan 8.290 nan 0.000 0.467 43 T N 1.827 116.397 114.554 0.025 0.000 2.912 43 T HA 0.493 4.844 4.350 0.002 0.000 0.326 43 T C -0.404 174.315 174.700 0.032 0.000 1.080 43 T CA -0.597 61.518 62.100 0.025 0.000 1.000 43 T CB 1.082 69.962 68.868 0.020 0.000 1.008 43 T HN 0.099 nan 8.240 nan 0.000 0.473 44 V N 0.145 120.078 119.914 0.032 0.000 2.960 44 V HA 0.785 4.906 4.120 0.002 0.000 0.315 44 V C -0.915 175.191 176.094 0.020 0.000 1.087 44 V CA -1.166 61.154 62.300 0.033 0.000 0.982 44 V CB 2.289 34.136 31.823 0.040 0.000 1.039 44 V HN 0.563 nan 8.190 nan 0.000 0.437 45 D N 2.713 123.119 120.400 0.011 0.000 2.443 45 D HA 0.499 5.140 4.640 0.002 0.000 0.221 45 D C -1.854 174.442 176.300 -0.006 0.000 1.097 45 D CA -2.180 51.823 54.000 0.005 0.000 0.865 45 D CB 1.890 42.692 40.800 0.003 0.000 1.034 45 D HN 0.335 nan 8.370 nan 0.000 0.511 46 P HA -0.096 nan 4.420 nan 0.000 0.216 46 P C 1.738 179.052 177.300 0.022 0.000 1.150 46 P CA 0.422 63.530 63.100 0.014 0.000 0.837 46 P CB 0.399 32.123 31.700 0.039 0.000 0.786 47 I N -0.479 120.108 120.570 0.028 0.000 2.208 47 I HA -0.241 3.930 4.170 0.002 0.000 0.245 47 I C 2.132 178.268 176.117 0.032 0.000 1.097 47 I CA 1.882 63.207 61.300 0.041 0.000 1.363 47 I CB -1.447 36.564 38.000 0.019 0.000 1.051 47 I HN -0.061 nan 8.210 nan 0.000 0.413 48 A N 0.402 123.219 122.820 -0.004 0.000 1.873 48 A HA -0.132 4.189 4.320 0.002 0.000 0.215 48 A C 2.488 180.020 177.584 -0.087 0.000 1.186 48 A CA 1.641 53.667 52.037 -0.017 0.000 0.616 48 A CB -0.925 18.060 19.000 -0.026 0.000 0.823 48 A HN 0.239 nan 8.150 nan 0.000 0.442 49 V N -0.752 119.054 119.914 -0.180 0.000 2.343 49 V HA -0.315 3.807 4.120 0.002 0.000 0.247 49 V C 2.665 178.606 176.094 -0.255 0.000 1.051 49 V CA 2.022 64.072 62.300 -0.417 0.000 1.036 49 V CB -1.085 30.538 31.823 -0.333 0.000 0.654 49 V HN 0.712 nan 8.190 nan 0.000 0.451 50 C N -0.745 118.521 119.300 -0.057 0.000 2.429 50 C HA -0.199 4.262 4.460 0.002 0.000 0.277 50 C C 2.674 177.735 174.990 0.118 0.000 1.262 50 C CA 1.301 60.344 59.018 0.043 0.000 1.733 50 C CB -1.426 26.367 27.740 0.089 0.000 2.010 50 C HN 0.683 nan 8.230 nan 0.000 0.483 51 H N 0.833 119.921 119.070 0.031 0.000 2.353 51 H HA -0.119 4.439 4.556 0.002 0.000 0.300 51 H C 2.075 177.463 175.328 0.101 0.000 1.090 51 H CA 1.604 57.705 56.048 0.087 0.000 1.327 51 H CB 0.011 29.802 29.762 0.048 0.000 1.383 51 H HN 0.459 nan 8.280 nan 0.000 0.508 52 E N 0.792 120.970 120.200 -0.037 0.000 2.072 52 E HA -0.118 4.233 4.350 0.002 0.000 0.191 52 E C 2.702 179.288 176.600 -0.023 0.000 0.985 52 E CA 0.447 56.798 56.400 -0.083 0.000 0.801 52 E CB -0.226 29.329 29.700 -0.241 0.000 0.750 52 E HN 0.525 nan 8.360 nan 0.000 0.452 53 L N -0.117 121.090 121.223 -0.028 0.000 2.093 53 L HA -0.175 4.166 4.340 0.002 0.000 0.208 53 L C 2.583 179.553 176.870 0.166 0.000 1.085 53 L CA 1.081 55.954 54.840 0.055 0.000 0.755 53 L CB -0.499 41.592 42.059 0.053 0.000 0.904 53 L HN 0.117 nan 8.230 nan 0.000 0.435 54 Y N 1.363 121.738 120.300 0.125 0.000 2.145 54 Y HA -0.267 4.284 4.550 0.002 0.000 0.286 54 Y C 2.441 178.389 175.900 0.081 0.000 1.145 54 Y CA 1.783 59.992 58.100 0.182 0.000 1.148 54 Y CB -0.224 38.314 38.460 0.130 0.000 0.981 54 Y HN 0.192 nan 8.280 nan 0.000 0.507 55 N N -0.422 118.253 118.700 -0.042 0.000 2.166 55 N HA -0.157 4.584 4.740 0.002 0.000 0.186 55 N C 1.766 177.221 175.510 -0.092 0.000 1.019 55 N CA 1.875 54.853 53.050 -0.121 0.000 0.856 55 N CB -0.816 37.601 38.487 -0.116 0.000 0.993 55 N HN 0.404 nan 8.380 nan 0.000 0.426 56 T N 1.878 116.408 114.554 -0.040 0.000 2.652 56 T HA -0.076 4.275 4.350 0.002 0.000 0.267 56 T C 1.843 176.523 174.700 -0.034 0.000 1.039 56 T CA 0.801 62.895 62.100 -0.009 0.000 1.153 56 T CB -0.100 68.765 68.868 -0.005 0.000 0.863 56 T HN 0.101 nan 8.240 nan 0.000 0.428 57 I N 1.111 121.618 120.570 -0.105 0.000 2.252 57 I HA -0.060 4.111 4.170 0.002 0.000 0.245 57 I C 2.564 178.642 176.117 -0.064 0.000 1.102 57 I CA 1.196 62.432 61.300 -0.106 0.000 1.385 57 I CB -1.141 36.751 38.000 -0.179 0.000 1.064 57 I HN 0.228 nan 8.210 nan 0.000 0.414 58 R N 0.845 121.218 120.500 -0.212 0.000 2.105 58 R HA -0.191 4.150 4.340 0.002 0.000 0.239 58 R C 1.208 177.492 176.300 -0.026 0.000 1.135 58 R CA 1.837 57.833 56.100 -0.175 0.000 0.967 58 R CB 0.048 30.141 30.300 -0.346 0.000 0.861 58 R HN 0.315 nan 8.270 nan 0.000 0.442 59 D N -1.208 119.192 120.400 0.000 0.000 2.379 59 D HA -0.046 4.596 4.640 0.002 0.000 0.208 59 D C -0.359 175.986 176.300 0.076 0.000 1.065 59 D CA 0.041 54.062 54.000 0.034 0.000 0.848 59 D CB -0.002 40.812 40.800 0.022 0.000 0.949 59 D HN 0.151 nan 8.370 nan 0.000 0.509 60 Y N 2.393 122.677 120.300 -0.026 0.000 2.544 60 Y HA 0.082 4.633 4.550 0.002 0.000 0.330 60 Y C 0.177 176.074 175.900 -0.005 0.000 1.136 60 Y CA 0.144 58.233 58.100 -0.019 0.000 1.417 60 Y CB 0.321 38.764 38.460 -0.027 0.000 1.229 60 Y HN -0.374 nan 8.280 nan 0.000 0.532 61 K N 5.419 125.516 120.400 -0.505 0.000 2.207 61 K HA 0.209 4.530 4.320 0.002 0.000 0.255 61 K C -0.652 175.476 176.600 -0.787 0.000 0.941 61 K CA -1.066 54.964 56.287 -0.428 0.000 0.825 61 K CB 1.103 33.461 32.500 -0.235 0.000 1.119 61 K HN 0.731 nan 8.250 nan 0.000 0.430 62 D N 0.821 121.004 120.400 -0.361 0.000 2.414 62 D HA -0.032 4.609 4.640 0.002 0.000 0.259 62 D C 0.366 176.569 176.300 -0.161 0.000 1.269 62 D CA -0.108 53.768 54.000 -0.207 0.000 1.028 62 D CB 0.541 41.363 40.800 0.036 0.000 1.093 62 D HN 0.495 nan 8.370 nan 0.000 0.545 63 E N -1.416 118.736 120.200 -0.080 0.000 2.418 63 E HA -0.107 4.244 4.350 0.002 0.000 0.197 63 E C 1.283 177.854 176.600 -0.048 0.000 1.026 63 E CA 0.535 56.896 56.400 -0.065 0.000 0.862 63 E CB -0.004 29.676 29.700 -0.033 0.000 0.799 63 E HN 0.332 nan 8.360 nan 0.000 0.518 64 Q N -0.444 119.334 119.800 -0.037 0.000 2.365 64 Q HA 0.078 4.419 4.340 0.002 0.000 0.203 64 Q C 1.049 177.028 176.000 -0.035 0.000 0.929 64 Q CA 0.663 56.450 55.803 -0.027 0.000 0.948 64 Q CB 0.899 29.630 28.738 -0.011 0.000 1.043 64 Q HN 0.410 nan 8.270 nan 0.000 0.505 65 G N 1.731 110.496 108.800 -0.058 0.000 2.153 65 G HA2 -0.322 3.639 3.960 0.002 0.000 0.252 65 G HA3 -0.322 3.639 3.960 0.002 0.000 0.252 65 G C -0.028 174.844 174.900 -0.046 0.000 0.994 65 G CA 0.022 45.085 45.100 -0.062 0.000 0.698 65 G HN 0.282 nan 8.290 nan 0.000 0.521 66 R N -0.575 119.905 120.500 -0.034 0.000 2.298 66 R HA 0.422 4.763 4.340 0.002 0.000 0.310 66 R C 0.175 176.480 176.300 0.009 0.000 1.068 66 R CA -0.765 55.332 56.100 -0.005 0.000 0.957 66 R CB 0.955 31.263 30.300 0.014 0.000 1.003 66 R HN 0.162 nan 8.270 nan 0.000 0.454 67 L N 5.555 126.791 121.223 0.022 0.000 2.401 67 L HA 0.065 4.406 4.340 0.002 0.000 0.283 67 L C 0.898 177.830 176.870 0.102 0.000 1.151 67 L CA 0.459 55.331 54.840 0.054 0.000 0.942 67 L CB 0.137 42.221 42.059 0.041 0.000 1.283 67 L HN 0.753 nan 8.230 nan 0.000 0.442 68 L N 2.907 124.229 121.223 0.165 0.000 2.131 68 L HA -0.236 4.105 4.340 0.002 0.000 0.210 68 L C 2.417 179.461 176.870 0.290 0.000 1.092 68 L CA 1.393 56.360 54.840 0.212 0.000 0.759 68 L CB -0.721 41.497 42.059 0.266 0.000 0.903 68 L HN 0.886 nan 8.230 nan 0.000 0.435 69 C N -1.132 118.345 119.300 0.295 0.000 2.409 69 C HA -0.108 4.353 4.460 0.002 0.000 0.288 69 C C 2.144 177.296 174.990 0.269 0.000 1.395 69 C CA 0.089 59.333 59.018 0.376 0.000 1.792 69 C CB -1.151 26.733 27.740 0.240 0.000 1.847 69 C HN 0.509 nan 8.230 nan 0.000 0.534 70 E N 1.086 121.367 120.200 0.134 0.000 2.160 70 E HA -0.131 4.220 4.350 0.002 0.000 0.195 70 E C 1.994 178.568 176.600 -0.043 0.000 0.991 70 E CA 1.225 57.656 56.400 0.051 0.000 0.810 70 E CB -0.221 29.493 29.700 0.022 0.000 0.742 70 E HN 0.753 nan 8.360 nan 0.000 0.466 71 L N -0.358 120.760 121.223 -0.176 0.000 2.456 71 L HA -0.098 4.243 4.340 0.002 0.000 0.224 71 L C 0.989 177.445 176.870 -0.691 0.000 1.148 71 L CA 0.628 55.157 54.840 -0.518 0.000 0.825 71 L CB -0.015 41.561 42.059 -0.806 0.000 0.937 71 L HN 0.118 nan 8.230 nan 0.000 0.450 72 F N -1.924 118.077 119.950 0.085 0.000 2.724 72 F HA 0.238 4.766 4.527 0.002 0.000 0.310 72 F C 1.696 177.540 175.800 0.074 0.000 1.107 72 F CA -0.347 57.711 58.000 0.095 0.000 1.218 72 F CB -0.213 38.882 39.000 0.159 0.000 1.042 72 F HN -0.125 nan 8.300 nan 0.000 0.540 73 I N -0.084 120.580 120.570 0.157 0.000 2.202 73 I HA -0.138 4.034 4.170 0.002 0.000 0.242 73 I C 0.713 176.886 176.117 0.093 0.000 1.091 73 I CA 1.437 62.814 61.300 0.128 0.000 1.368 73 I CB -0.055 37.998 38.000 0.089 0.000 1.058 73 I HN -0.084 nan 8.210 nan 0.000 0.410 74 R N 0.373 120.905 120.500 0.054 0.000 2.532 74 R HA 0.610 4.952 4.340 0.002 0.000 0.297 74 R C -0.694 175.610 176.300 0.007 0.000 0.984 74 R CA -0.603 55.516 56.100 0.031 0.000 0.884 74 R CB 1.957 32.263 30.300 0.010 0.000 1.182 74 R HN 0.065 nan 8.270 nan 0.000 0.442 75 A N 4.147 126.977 122.820 0.017 0.000 2.366 75 A HA 0.457 4.778 4.320 0.002 0.000 0.249 75 A C -2.046 175.480 177.584 -0.097 0.000 1.084 75 A CA -1.171 50.846 52.037 -0.033 0.000 0.794 75 A CB -0.207 18.832 19.000 0.064 0.000 1.034 75 A HN 0.409 nan 8.150 nan 0.000 0.491 76 P HA 0.156 nan 4.420 nan 0.000 0.269 76 P C -0.622 176.710 177.300 0.053 0.000 1.209 76 P CA -0.026 62.947 63.100 -0.211 0.000 0.776 76 P CB 0.379 31.753 31.700 -0.544 0.000 0.876 77 K N 2.372 122.798 120.400 0.044 0.000 2.350 77 K HA 0.114 4.435 4.320 0.002 0.000 0.279 77 K C 1.504 178.146 176.600 0.069 0.000 1.027 77 K CA -0.085 56.229 56.287 0.045 0.000 0.969 77 K CB 0.603 33.105 32.500 0.003 0.000 0.954 77 K HN 0.332 nan 8.250 nan 0.000 0.474 78 R N 1.855 122.268 120.500 -0.145 0.000 2.091 78 R HA -0.190 4.152 4.340 0.002 0.000 0.238 78 R C 1.950 178.172 176.300 -0.129 0.000 1.136 78 R CA 1.793 57.636 56.100 -0.429 0.000 0.959 78 R CB -0.114 29.847 30.300 -0.564 0.000 0.856 78 R HN 0.597 nan 8.270 nan 0.000 0.437 79 R N -0.068 120.384 120.500 -0.080 0.000 2.339 79 R HA 0.043 4.384 4.340 0.002 0.000 0.199 79 R C 0.213 176.514 176.300 0.002 0.000 1.018 79 R CA 0.936 57.014 56.100 -0.035 0.000 1.036 79 R CB 0.055 30.333 30.300 -0.036 0.000 0.899 79 R HN 0.117 nan 8.270 nan 0.000 0.473 80 N N -0.143 118.572 118.700 0.025 0.000 2.160 80 N HA 0.054 4.795 4.740 0.002 0.000 0.226 80 N C -0.672 174.866 175.510 0.046 0.000 1.256 80 N CA 0.039 53.106 53.050 0.029 0.000 0.890 80 N CB 1.235 39.730 38.487 0.013 0.000 1.116 80 N HN 0.098 nan 8.380 nan 0.000 0.517 81 Q N 0.499 120.361 119.800 0.103 0.000 3.825 81 Q HA 0.218 4.559 4.340 0.002 0.000 0.218 81 Q C -2.210 173.898 176.000 0.179 0.000 0.882 81 Q CA -1.058 54.801 55.803 0.094 0.000 0.766 81 Q CB 1.695 30.430 28.738 -0.006 0.000 1.497 81 Q HN 0.086 nan 8.270 nan 0.000 0.428 82 P HA -0.105 nan 4.420 nan 0.000 0.220 82 P C 0.436 177.805 177.300 0.116 0.000 1.148 82 P CA 0.921 64.102 63.100 0.134 0.000 0.803 82 P CB 0.625 32.375 31.700 0.084 0.000 0.782 83 D N -1.069 119.386 120.400 0.091 0.000 2.123 83 D HA -0.151 4.490 4.640 0.002 0.000 0.200 83 D C 2.009 178.348 176.300 0.064 0.000 0.976 83 D CA 0.929 55.002 54.000 0.122 0.000 0.831 83 D CB -1.025 39.904 40.800 0.215 0.000 0.974 83 D HN 0.192 nan 8.370 nan 0.000 0.469 84 Y N 0.332 120.403 120.300 -0.380 0.000 2.181 84 Y HA -0.264 4.287 4.550 0.002 0.000 0.288 84 Y C 1.688 177.296 175.900 -0.488 0.000 1.146 84 Y CA 1.591 59.246 58.100 -0.742 0.000 1.164 84 Y CB -0.369 37.470 38.460 -1.035 0.000 0.982 84 Y HN -0.020 nan 8.280 nan 0.000 0.515 85 Y N 0.252 120.556 120.300 0.006 0.000 2.529 85 Y HA -0.013 4.538 4.550 0.002 0.000 0.290 85 Y C 2.001 177.875 175.900 -0.043 0.000 1.177 85 Y CA 0.537 58.624 58.100 -0.021 0.000 1.305 85 Y CB -0.063 38.427 38.460 0.049 0.000 1.047 85 Y HN 0.222 nan 8.280 nan 0.000 0.522 86 E N -0.295 119.933 120.200 0.048 0.000 2.204 86 E HA -0.124 4.227 4.350 0.002 0.000 0.194 86 E C 1.769 178.355 176.600 -0.023 0.000 0.989 86 E CA 1.586 58.002 56.400 0.027 0.000 0.824 86 E CB 0.113 29.836 29.700 0.038 0.000 0.756 86 E HN 0.446 nan 8.360 nan 0.000 0.477 87 V N -3.126 116.728 119.914 -0.100 0.000 3.556 87 V HA 0.219 4.340 4.120 0.002 0.000 0.287 87 V C 0.443 176.414 176.094 -0.204 0.000 1.422 87 V CA -0.401 61.824 62.300 -0.124 0.000 1.038 87 V CB 0.903 32.672 31.823 -0.091 0.000 0.850 87 V HN -0.180 nan 8.190 nan 0.000 0.437 88 V N 2.223 121.946 119.914 -0.318 0.000 2.409 88 V HA 0.520 4.641 4.120 0.002 0.000 0.291 88 V C 1.196 177.266 176.094 -0.041 0.000 1.020 88 V CA 0.685 62.796 62.300 -0.314 0.000 0.848 88 V CB 1.616 32.979 31.823 -0.766 0.000 0.990 88 V HN 0.503 nan 8.190 nan 0.000 0.430 89 S N 3.224 118.928 115.700 0.007 0.000 2.483 89 S HA 0.197 4.668 4.470 0.002 0.000 0.221 89 S C 0.508 175.165 174.600 0.095 0.000 1.030 89 S CA -0.171 58.071 58.200 0.070 0.000 0.925 89 S CB 0.148 63.363 63.200 0.026 0.000 0.795 89 S HN 0.725 nan 8.310 nan 0.000 0.511 90 Q N 2.596 122.441 119.800 0.075 0.000 2.490 90 Q HA 0.454 4.795 4.340 0.002 0.000 0.255 90 Q C -2.898 173.165 176.000 0.105 0.000 0.997 90 Q CA -2.111 53.738 55.803 0.076 0.000 0.709 90 Q CB 2.338 31.091 28.738 0.025 0.000 1.255 90 Q HN 0.333 nan 8.270 nan 0.000 0.486 91 P HA 0.317 nan 4.420 nan 0.000 0.274 91 P C -0.682 176.685 177.300 0.111 0.000 1.231 91 P CA -0.223 63.012 63.100 0.224 0.000 0.790 91 P CB 1.567 33.500 31.700 0.387 0.000 0.951 92 I N 1.010 121.633 120.570 0.088 0.000 3.004 92 I HA 0.411 4.583 4.170 0.002 0.000 0.305 92 I C -1.700 174.437 176.117 0.032 0.000 1.312 92 I CA -0.557 60.756 61.300 0.022 0.000 0.992 92 I CB 2.552 40.524 38.000 -0.046 0.000 1.282 92 I HN 0.479 nan 8.210 nan 0.000 0.449 93 D N 3.978 124.387 120.400 0.015 0.000 2.677 93 D HA 0.262 4.903 4.640 0.002 0.000 0.298 93 D C -0.033 176.293 176.300 0.044 0.000 1.250 93 D CA -0.701 53.332 54.000 0.055 0.000 0.888 93 D CB 1.011 41.861 40.800 0.084 0.000 1.397 93 D HN 0.376 nan 8.370 nan 0.000 0.461 94 L N -0.442 120.853 121.223 0.119 0.000 2.217 94 L HA 0.002 4.343 4.340 0.002 0.000 0.211 94 L C 2.324 179.292 176.870 0.163 0.000 1.107 94 L CA 0.813 55.760 54.840 0.177 0.000 0.783 94 L CB -0.459 41.756 42.059 0.260 0.000 0.919 94 L HN 0.360 nan 8.230 nan 0.000 0.442 95 M N -0.195 119.472 119.600 0.111 0.000 2.117 95 M HA -0.241 4.240 4.480 0.002 0.000 0.262 95 M C 2.360 178.685 176.300 0.041 0.000 1.065 95 M CA 1.760 57.107 55.300 0.078 0.000 1.114 95 M CB -0.262 32.372 32.600 0.057 0.000 1.361 95 M HN 0.039 nan 8.290 nan 0.000 0.408 96 K N 1.096 121.511 120.400 0.026 0.000 2.057 96 K HA -0.036 4.285 4.320 0.002 0.000 0.206 96 K C 1.467 178.060 176.600 -0.010 0.000 1.050 96 K CA 1.378 57.663 56.287 -0.003 0.000 0.935 96 K CB -0.286 32.208 32.500 -0.010 0.000 0.715 96 K HN 0.272 nan 8.250 nan 0.000 0.439 97 I N 0.757 121.326 120.570 -0.001 0.000 2.252 97 I HA -0.263 3.908 4.170 0.002 0.000 0.245 97 I C 2.728 178.840 176.117 -0.009 0.000 1.102 97 I CA 1.219 62.532 61.300 0.023 0.000 1.385 97 I CB -0.319 37.611 38.000 -0.116 0.000 1.064 97 I HN 0.421 nan 8.210 nan 0.000 0.414 98 Q N 0.916 120.674 119.800 -0.070 0.000 2.084 98 Q HA -0.299 4.042 4.340 0.002 0.000 0.202 98 Q C 2.199 178.121 176.000 -0.130 0.000 0.978 98 Q CA 1.941 57.596 55.803 -0.246 0.000 0.844 98 Q CB -0.132 28.565 28.738 -0.068 0.000 0.898 98 Q HN 0.569 nan 8.270 nan 0.000 0.426 99 Q N 0.309 120.070 119.800 -0.064 0.000 2.084 99 Q HA -0.183 4.158 4.340 0.002 0.000 0.202 99 Q C 1.863 177.804 176.000 -0.098 0.000 0.978 99 Q CA 1.547 57.312 55.803 -0.063 0.000 0.844 99 Q CB 0.070 28.782 28.738 -0.044 0.000 0.898 99 Q HN 0.276 nan 8.270 nan 0.000 0.426 100 K N 0.152 120.476 120.400 -0.126 0.000 2.097 100 K HA -0.166 4.155 4.320 0.002 0.000 0.206 100 K C 2.156 178.592 176.600 -0.273 0.000 1.049 100 K CA 1.167 57.293 56.287 -0.268 0.000 0.933 100 K CB -0.194 32.033 32.500 -0.454 0.000 0.717 100 K HN 0.180 nan 8.250 nan 0.000 0.442 101 L N 1.928 123.105 121.223 -0.077 0.000 2.046 101 L HA -0.180 4.161 4.340 0.002 0.000 0.208 101 L C 1.921 178.772 176.870 -0.031 0.000 1.077 101 L CA 1.824 56.692 54.840 0.046 0.000 0.747 101 L CB -0.175 41.875 42.059 -0.014 0.000 0.896 101 L HN -0.006 nan 8.230 nan 0.000 0.432 102 K N -1.293 119.068 120.400 -0.065 0.000 2.097 102 K HA -0.102 4.220 4.320 0.002 0.000 0.206 102 K C 1.714 178.280 176.600 -0.056 0.000 1.049 102 K CA 1.279 57.538 56.287 -0.048 0.000 0.933 102 K CB -0.136 32.339 32.500 -0.043 0.000 0.717 102 K HN 0.288 nan 8.250 nan 0.000 0.442 103 M N 0.773 120.323 119.600 -0.083 0.000 2.659 103 M HA -0.021 4.460 4.480 0.002 0.000 0.243 103 M C -0.425 175.817 176.300 -0.096 0.000 1.111 103 M CA 0.974 56.221 55.300 -0.088 0.000 1.070 103 M CB -0.614 31.923 32.600 -0.105 0.000 1.525 103 M HN 0.169 nan 8.290 nan 0.000 0.517 104 E N -0.232 119.915 120.200 -0.088 0.000 2.637 104 E HA -0.226 4.125 4.350 0.002 0.000 0.265 104 E C 0.351 176.890 176.600 -0.102 0.000 1.073 104 E CA 0.576 56.936 56.400 -0.067 0.000 0.778 104 E CB -1.550 28.123 29.700 -0.045 0.000 1.362 104 E HN 0.599 nan 8.360 nan 0.000 0.413 105 E N -0.549 119.519 120.200 -0.220 0.000 2.371 105 E HA -0.091 4.260 4.350 0.002 0.000 0.194 105 E C 0.062 176.497 176.600 -0.275 0.000 1.012 105 E CA 0.627 56.847 56.400 -0.300 0.000 0.860 105 E CB 0.076 29.504 29.700 -0.454 0.000 0.811 105 E HN 0.354 nan 8.360 nan 0.000 0.502 106 Y N 2.109 122.400 120.300 -0.015 0.000 2.736 106 Y HA 0.062 4.613 4.550 0.002 0.000 0.339 106 Y C 0.513 176.420 175.900 0.012 0.000 1.301 106 Y CA -0.943 57.160 58.100 0.005 0.000 1.676 106 Y CB -0.159 38.313 38.460 0.019 0.000 1.725 106 Y HN 0.004 nan 8.280 nan 0.000 0.466 107 D N -1.437 119.038 120.400 0.124 0.000 2.424 107 D HA 0.078 4.719 4.640 0.002 0.000 0.220 107 D C -0.461 175.885 176.300 0.077 0.000 1.150 107 D CA 0.085 54.131 54.000 0.078 0.000 0.831 107 D CB 0.343 41.164 40.800 0.036 0.000 0.981 107 D HN 0.273 nan 8.370 nan 0.000 0.500 108 D N -0.234 120.233 120.400 0.111 0.000 2.891 108 D HA 0.071 4.712 4.640 0.002 0.000 0.224 108 D C 1.020 177.393 176.300 0.123 0.000 1.321 108 D CA -0.700 53.358 54.000 0.096 0.000 0.929 108 D CB 2.167 43.018 40.800 0.085 0.000 1.551 108 D HN -0.224 nan 8.370 nan 0.000 0.574 109 V N 3.828 123.800 119.914 0.097 0.000 2.469 109 V HA -0.211 3.910 4.120 0.002 0.000 0.251 109 V C 2.101 178.282 176.094 0.146 0.000 1.064 109 V CA 1.484 63.849 62.300 0.109 0.000 1.066 109 V CB -0.503 31.364 31.823 0.073 0.000 0.667 109 V HN 0.630 nan 8.190 nan 0.000 0.461 110 N N 0.357 119.133 118.700 0.128 0.000 2.205 110 N HA -0.148 4.593 4.740 0.002 0.000 0.186 110 N C 1.794 177.390 175.510 0.143 0.000 1.015 110 N CA 1.425 54.557 53.050 0.135 0.000 0.862 110 N CB -0.290 38.259 38.487 0.104 0.000 0.986 110 N HN 0.435 nan 8.380 nan 0.000 0.429 111 L N 0.227 121.543 121.223 0.156 0.000 2.056 111 L HA -0.127 4.215 4.340 0.002 0.000 0.207 111 L C 2.336 179.318 176.870 0.187 0.000 1.078 111 L CA 0.587 55.544 54.840 0.194 0.000 0.749 111 L CB -0.409 41.804 42.059 0.256 0.000 0.901 111 L HN 0.108 nan 8.230 nan 0.000 0.433 112 L N -0.478 120.788 121.223 0.071 0.000 2.056 112 L HA -0.151 4.190 4.340 0.002 0.000 0.207 112 L C 2.465 179.325 176.870 -0.017 0.000 1.078 112 L CA 1.968 56.650 54.840 -0.263 0.000 0.749 112 L CB -0.751 41.131 42.059 -0.295 0.000 0.901 112 L HN 0.140 nan 8.230 nan 0.000 0.433 113 T N -0.101 114.564 114.554 0.186 0.000 2.684 113 T HA -0.206 4.145 4.350 0.002 0.000 0.267 113 T C 1.904 176.719 174.700 0.191 0.000 1.036 113 T CA 1.487 63.748 62.100 0.267 0.000 1.148 113 T CB -0.552 68.544 68.868 0.380 0.000 0.863 113 T HN 0.526 nan 8.240 nan 0.000 0.436 114 A N 1.784 124.676 122.820 0.121 0.000 1.902 114 A HA -0.150 4.171 4.320 0.002 0.000 0.217 114 A C 2.127 179.691 177.584 -0.033 0.000 1.181 114 A CA 1.781 53.853 52.037 0.057 0.000 0.623 114 A CB -0.633 18.402 19.000 0.058 0.000 0.818 114 A HN 0.343 nan 8.150 nan 0.000 0.443 115 D N -0.972 119.383 120.400 -0.075 0.000 2.117 115 D HA -0.088 4.553 4.640 0.002 0.000 0.198 115 D C 1.543 177.633 176.300 -0.351 0.000 0.982 115 D CA 1.044 54.924 54.000 -0.200 0.000 0.828 115 D CB -0.386 40.295 40.800 -0.199 0.000 0.967 115 D HN 0.431 nan 8.370 nan 0.000 0.464 116 F N 1.126 120.896 119.950 -0.299 0.000 2.186 116 F HA -0.079 4.449 4.527 0.002 0.000 0.299 116 F C 2.487 177.992 175.800 -0.493 0.000 1.090 116 F CA 0.683 58.397 58.000 -0.477 0.000 1.307 116 F CB -0.456 38.264 39.000 -0.465 0.000 1.019 116 F HN -0.069 nan 8.300 nan 0.000 0.489 117 Q N 0.583 120.253 119.800 -0.217 0.000 2.096 117 Q HA -0.229 4.112 4.340 0.002 0.000 0.204 117 Q C 2.313 178.073 176.000 -0.400 0.000 0.982 117 Q CA 1.649 57.094 55.803 -0.596 0.000 0.850 117 Q CB -0.742 27.781 28.738 -0.358 0.000 0.901 117 Q HN 0.455 nan 8.270 nan 0.000 0.422 118 L N 0.632 121.699 121.223 -0.261 0.000 2.027 118 L HA -0.109 4.232 4.340 0.002 0.000 0.206 118 L C 2.453 179.198 176.870 -0.210 0.000 1.074 118 L CA 1.393 56.117 54.840 -0.193 0.000 0.745 118 L CB -0.841 41.138 42.059 -0.133 0.000 0.898 118 L HN 0.324 nan 8.230 nan 0.000 0.433 119 L N -1.468 119.565 121.223 -0.316 0.000 1.990 119 L HA -0.288 4.054 4.340 0.002 0.000 0.213 119 L C 2.327 178.993 176.870 -0.340 0.000 1.072 119 L CA 1.851 56.465 54.840 -0.377 0.000 0.755 119 L CB -0.322 41.356 42.059 -0.634 0.000 0.889 119 L HN 0.247 nan 8.230 nan 0.000 0.432 120 F N -0.613 119.204 119.950 -0.222 0.000 2.293 120 F HA -0.119 4.409 4.527 0.002 0.000 0.297 120 F C 2.486 178.143 175.800 -0.237 0.000 1.089 120 F CA 1.021 58.851 58.000 -0.284 0.000 1.377 120 F CB -1.135 37.625 39.000 -0.401 0.000 1.051 120 F HN 0.233 nan 8.300 nan 0.000 0.511 121 N N 0.512 119.130 118.700 -0.136 0.000 2.188 121 N HA -0.180 4.561 4.740 0.002 0.000 0.184 121 N C 1.521 177.006 175.510 -0.042 0.000 1.018 121 N CA 0.965 53.938 53.050 -0.128 0.000 0.858 121 N CB -0.099 38.285 38.487 -0.171 0.000 0.989 121 N HN 0.188 nan 8.380 nan 0.000 0.426 122 N N 1.210 119.897 118.700 -0.022 0.000 2.120 122 N HA -0.091 4.650 4.740 0.002 0.000 0.188 122 N C 1.683 177.266 175.510 0.121 0.000 1.024 122 N CA 1.174 54.224 53.050 -0.001 0.000 0.852 122 N CB -0.611 37.898 38.487 0.036 0.000 1.003 122 N HN 0.271 nan 8.380 nan 0.000 0.424 123 A N 1.328 124.316 122.820 0.280 0.000 1.908 123 A HA -0.142 4.179 4.320 0.002 0.000 0.218 123 A C 2.013 179.859 177.584 0.436 0.000 1.181 123 A CA 1.501 53.850 52.037 0.520 0.000 0.627 123 A CB -0.396 19.015 19.000 0.686 0.000 0.818 123 A HN 0.291 nan 8.150 nan 0.000 0.445 124 K N 0.053 120.578 120.400 0.208 0.000 2.439 124 K HA 0.028 4.349 4.320 0.002 0.000 0.197 124 K C 1.974 178.689 176.600 0.191 0.000 1.041 124 K CA 1.026 57.400 56.287 0.145 0.000 0.970 124 K CB -0.024 32.371 32.500 -0.174 0.000 0.773 124 K HN 0.398 nan 8.250 nan 0.000 0.479 125 S N -0.078 115.684 115.700 0.103 0.000 2.425 125 S HA -0.075 4.396 4.470 0.002 0.000 0.225 125 S C 1.429 176.041 174.600 0.020 0.000 1.024 125 S CA 0.592 58.810 58.200 0.030 0.000 0.951 125 S CB -0.096 63.071 63.200 -0.054 0.000 0.796 125 S HN 0.378 nan 8.310 nan 0.000 0.498 126 Y N 0.574 120.797 120.300 -0.129 0.000 2.353 126 Y HA 0.311 4.862 4.550 0.002 0.000 0.294 126 Y C -0.132 175.664 175.900 -0.174 0.000 1.135 126 Y CA -0.122 57.827 58.100 -0.251 0.000 1.176 126 Y CB 0.007 38.193 38.460 -0.457 0.000 1.124 126 Y HN 0.060 nan 8.280 nan 0.000 0.537 127 Y N 2.312 122.711 120.300 0.165 0.000 2.301 127 Y HA 0.321 4.872 4.550 0.002 0.000 0.325 127 Y C 0.321 176.291 175.900 0.116 0.000 1.203 127 Y CA -0.795 57.364 58.100 0.098 0.000 1.255 127 Y CB 0.500 39.118 38.460 0.263 0.000 1.232 127 Y HN -0.178 nan 8.280 nan 0.000 0.501 128 K N 3.195 123.680 120.400 0.143 0.000 2.132 128 K HA 0.298 4.619 4.320 0.002 0.000 0.241 128 K C -1.878 174.561 176.600 -0.269 0.000 1.000 128 K CA -2.360 53.890 56.287 -0.062 0.000 0.911 128 K CB 0.537 32.977 32.500 -0.100 0.000 1.093 128 K HN 0.236 nan 8.250 nan 0.000 0.460 129 P HA -0.116 nan 4.420 nan 0.000 0.219 129 P C 0.149 177.247 177.300 -0.338 0.000 1.146 129 P CA 1.265 63.765 63.100 -1.001 0.000 0.808 129 P CB 0.324 31.599 31.700 -0.708 0.000 0.779 130 D N -1.197 119.100 120.400 -0.171 0.000 2.355 130 D HA -0.005 4.636 4.640 0.002 0.000 0.218 130 D C 0.713 177.011 176.300 -0.003 0.000 1.004 130 D CA 0.511 54.474 54.000 -0.062 0.000 0.880 130 D CB -0.095 40.675 40.800 -0.051 0.000 0.911 130 D HN 0.253 nan 8.370 nan 0.000 0.528 131 S N 0.612 116.329 115.700 0.029 0.000 2.592 131 S HA 0.198 4.669 4.470 0.002 0.000 0.271 131 S C -1.801 172.836 174.600 0.061 0.000 1.326 131 S CA -1.109 57.126 58.200 0.059 0.000 1.024 131 S CB 2.133 65.403 63.200 0.117 0.000 0.921 131 S HN -0.241 nan 8.310 nan 0.000 0.527 132 P HA -0.085 nan 4.420 nan 0.000 0.215 132 P C 1.113 178.411 177.300 -0.003 0.000 1.153 132 P CA 1.197 64.294 63.100 -0.006 0.000 0.853 132 P CB 0.035 31.702 31.700 -0.055 0.000 0.788 133 E N -1.647 118.481 120.200 -0.120 0.000 2.051 133 E HA -0.209 4.142 4.350 0.002 0.000 0.192 133 E C 2.019 178.747 176.600 0.214 0.000 0.991 133 E CA 1.202 57.528 56.400 -0.123 0.000 0.799 133 E CB -1.170 28.171 29.700 -0.598 0.000 0.748 133 E HN 0.341 nan 8.360 nan 0.000 0.449 134 Y N 1.250 121.621 120.300 0.118 0.000 2.145 134 Y HA -0.247 4.304 4.550 0.002 0.000 0.286 134 Y C 1.841 177.811 175.900 0.117 0.000 1.145 134 Y CA 1.718 59.916 58.100 0.162 0.000 1.148 134 Y CB 0.140 38.681 38.460 0.135 0.000 0.981 134 Y HN -0.092 nan 8.280 nan 0.000 0.507 135 K N -0.121 120.484 120.400 0.340 0.000 2.057 135 K HA -0.170 4.151 4.320 0.002 0.000 0.207 135 K C 2.311 178.983 176.600 0.121 0.000 1.049 135 K CA 1.223 57.641 56.287 0.219 0.000 0.931 135 K CB -0.378 32.216 32.500 0.156 0.000 0.714 135 K HN 0.397 nan 8.250 nan 0.000 0.440 136 A N 1.415 124.329 122.820 0.158 0.000 1.930 136 A HA -0.073 4.248 4.320 0.002 0.000 0.217 136 A C 2.359 179.991 177.584 0.079 0.000 1.175 136 A CA 1.677 53.825 52.037 0.185 0.000 0.627 136 A CB -0.658 18.536 19.000 0.323 0.000 0.815 136 A HN 0.325 nan 8.150 nan 0.000 0.443 137 A N -0.793 122.102 122.820 0.125 0.000 1.877 137 A HA -0.198 4.123 4.320 0.002 0.000 0.216 137 A C 2.320 179.601 177.584 -0.506 0.000 1.186 137 A CA 1.754 53.619 52.037 -0.286 0.000 0.620 137 A CB -1.319 17.697 19.000 0.026 0.000 0.822 137 A HN 0.595 nan 8.150 nan 0.000 0.443 138 C N -1.011 118.130 119.300 -0.265 0.000 2.432 138 C HA -0.055 4.406 4.460 0.002 0.000 0.277 138 C C 2.713 177.603 174.990 -0.168 0.000 1.249 138 C CA 1.409 60.321 59.018 -0.176 0.000 1.725 138 C CB -1.003 26.692 27.740 -0.076 0.000 2.028 138 C HN 0.742 nan 8.230 nan 0.000 0.477 139 K N 0.510 120.812 120.400 -0.162 0.000 2.025 139 K HA -0.072 4.249 4.320 0.002 0.000 0.207 139 K C 1.904 178.314 176.600 -0.317 0.000 1.049 139 K CA 1.314 57.502 56.287 -0.166 0.000 0.933 139 K CB -0.249 32.213 32.500 -0.064 0.000 0.714 139 K HN 0.423 nan 8.250 nan 0.000 0.438 140 L N -0.097 120.856 121.223 -0.449 0.000 2.093 140 L HA -0.172 4.170 4.340 0.002 0.000 0.208 140 L C 2.416 178.936 176.870 -0.583 0.000 1.085 140 L CA 1.045 55.542 54.840 -0.571 0.000 0.755 140 L CB -0.497 41.200 42.059 -0.604 0.000 0.904 140 L HN 0.518 nan 8.230 nan 0.000 0.435 141 W N 1.716 122.409 121.300 -1.010 0.000 2.355 141 W HA -0.276 4.385 4.660 0.001 0.000 0.309 141 W C 2.078 178.458 176.519 -0.231 0.000 1.206 141 W CA 1.927 58.950 57.345 -0.536 0.000 1.284 141 W CB -0.033 29.165 29.460 -0.438 0.000 1.145 141 W HN 0.294 nan 8.180 nan 0.000 0.502 142 D N 0.800 121.043 120.400 -0.262 0.000 2.144 142 D HA -0.264 4.378 4.640 0.002 0.000 0.199 142 D C 2.254 178.361 176.300 -0.322 0.000 0.984 142 D CA 1.792 55.606 54.000 -0.311 0.000 0.834 142 D CB -0.442 40.249 40.800 -0.180 0.000 0.955 142 D HN 0.121 nan 8.370 nan 0.000 0.465 143 L N -0.358 120.666 121.223 -0.332 0.000 2.017 143 L HA -0.135 4.207 4.340 0.002 0.000 0.208 143 L C 2.091 178.775 176.870 -0.310 0.000 1.073 143 L CA 1.701 56.326 54.840 -0.358 0.000 0.745 143 L CB -1.154 40.572 42.059 -0.554 0.000 0.894 143 L HN 0.216 nan 8.230 nan 0.000 0.432 144 Y N -0.159 119.896 120.300 -0.409 0.000 2.081 144 Y HA -0.305 4.246 4.550 0.002 0.000 0.280 144 Y C 2.216 177.899 175.900 -0.363 0.000 1.163 144 Y CA 2.384 60.259 58.100 -0.376 0.000 1.135 144 Y CB -0.373 37.858 38.460 -0.380 0.000 0.970 144 Y HN 0.212 nan 8.280 nan 0.000 0.498 145 L N -0.300 120.644 121.223 -0.464 0.000 2.056 145 L HA -0.216 4.125 4.340 0.002 0.000 0.207 145 L C 2.660 179.308 176.870 -0.369 0.000 1.078 145 L CA 1.549 56.095 54.840 -0.491 0.000 0.749 145 L CB -0.532 41.184 42.059 -0.573 0.000 0.901 145 L HN 0.159 nan 8.230 nan 0.000 0.433 146 R N -0.712 119.599 120.500 -0.314 0.000 2.081 146 R HA -0.119 4.222 4.340 0.002 0.000 0.235 146 R C 2.281 178.443 176.300 -0.229 0.000 1.131 146 R CA 1.851 57.810 56.100 -0.236 0.000 0.960 146 R CB -0.559 29.622 30.300 -0.199 0.000 0.856 146 R HN 0.350 nan 8.270 nan 0.000 0.436 147 T N 0.574 114.974 114.554 -0.256 0.000 2.737 147 T HA -0.130 4.221 4.350 0.002 0.000 0.265 147 T C 1.764 176.385 174.700 -0.131 0.000 1.038 147 T CA 1.008 62.987 62.100 -0.200 0.000 1.144 147 T CB -0.160 68.617 68.868 -0.152 0.000 0.866 147 T HN 0.277 nan 8.240 nan 0.000 0.434 148 R N 1.322 121.658 120.500 -0.273 0.000 2.083 148 R HA -0.151 4.191 4.340 0.002 0.000 0.237 148 R C 2.003 178.251 176.300 -0.086 0.000 1.137 148 R CA 1.741 57.715 56.100 -0.209 0.000 0.951 148 R CB -0.343 29.666 30.300 -0.486 0.000 0.851 148 R HN 0.274 nan 8.270 nan 0.000 0.434 149 N N 0.741 119.352 118.700 -0.149 0.000 2.223 149 N HA -0.182 4.559 4.740 0.002 0.000 0.185 149 N C 1.580 177.034 175.510 -0.093 0.000 1.016 149 N CA 1.313 54.299 53.050 -0.107 0.000 0.863 149 N CB -0.267 38.145 38.487 -0.125 0.000 0.983 149 N HN 0.331 nan 8.380 nan 0.000 0.429 150 E N 0.024 120.137 120.200 -0.146 0.000 2.107 150 E HA -0.008 4.343 4.350 0.002 0.000 0.191 150 E C 1.440 177.923 176.600 -0.195 0.000 0.982 150 E CA 0.830 57.110 56.400 -0.200 0.000 0.809 150 E CB -0.262 29.255 29.700 -0.304 0.000 0.756 150 E HN 0.256 nan 8.360 nan 0.000 0.459 151 F N -0.332 119.564 119.950 -0.091 0.000 2.186 151 F HA -0.086 4.442 4.527 0.002 0.000 0.299 151 F C 2.141 177.910 175.800 -0.051 0.000 1.090 151 F CA 1.345 59.306 58.000 -0.065 0.000 1.307 151 F CB -0.165 38.793 39.000 -0.071 0.000 1.019 151 F HN 0.091 nan 8.300 nan 0.000 0.489 152 V N -1.426 118.555 119.914 0.112 0.000 3.483 152 V HA 0.163 4.284 4.120 0.002 0.000 0.301 152 V C 0.579 176.685 176.094 0.021 0.000 1.389 152 V CA -0.413 61.923 62.300 0.060 0.000 1.101 152 V CB -1.228 30.620 31.823 0.041 0.000 0.971 152 V HN 0.339 nan 8.190 nan 0.000 0.434 153 Q N 1.459 121.259 119.800 -0.000 0.000 2.432 153 Q HA 0.230 4.571 4.340 0.002 0.000 0.264 153 Q C -0.045 175.951 176.000 -0.007 0.000 1.035 153 Q CA -0.203 55.590 55.803 -0.016 0.000 0.908 153 Q CB 0.755 29.470 28.738 -0.038 0.000 1.280 153 Q HN 0.559 nan 8.270 nan 0.000 0.455 154 K N 0.000 120.395 120.400 -0.008 0.000 2.780 154 K HA 0.000 4.321 4.320 0.002 0.000 0.191 154 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 154 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543