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 2ihc_1_D DATA FIRST_RESID 7 DATA SEQUENCE SVFAYESSVH STNVLLSLND QRKKDVLCDV TIFVEGQRFR AHRSVLAACS DATA SEQUENCE SYFHSRIVXX XXXXLNITLP EEVTVKGFEP LIQFAYTAKL ILSKENVDEV DATA SEQUENCE CKCVEFLSVH NIEESCFQFL K 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.601 174.600 0.002 0.000 1.055 7 S CA 0.000 58.201 58.200 0.001 0.000 1.107 7 S CB 0.000 63.200 63.200 0.001 0.000 0.593 8 V N 3.455 123.372 119.914 0.004 0.000 2.932 8 V HA 0.727 4.829 4.120 -0.030 0.000 0.307 8 V C -0.825 175.275 176.094 0.011 0.000 1.147 8 V CA -0.668 61.636 62.300 0.006 0.000 0.951 8 V CB 2.026 33.852 31.823 0.006 0.000 1.031 8 V HN 0.985 nan 8.190 nan 0.000 0.426 9 F N 3.005 122.964 119.950 0.015 0.000 2.507 9 F HA 0.921 5.430 4.527 -0.030 0.000 0.325 9 F C -0.154 175.669 175.800 0.039 0.000 1.116 9 F CA -0.535 57.480 58.000 0.026 0.000 0.930 9 F CB 1.198 40.211 39.000 0.022 0.000 1.146 9 F HN 0.998 nan 8.300 nan 0.000 0.447 10 A N 5.137 127.986 122.820 0.049 0.000 2.318 10 A HA 0.706 5.008 4.320 -0.030 0.000 0.317 10 A C -1.797 175.849 177.584 0.103 0.000 1.159 10 A CA -0.646 51.425 52.037 0.057 0.000 0.799 10 A CB 0.820 19.835 19.000 0.025 0.000 1.194 10 A HN 1.300 nan 8.150 nan 0.000 0.479 11 Y N 1.367 121.654 120.300 -0.023 0.000 2.360 11 Y HA 0.607 5.139 4.550 -0.030 0.000 0.337 11 Y C -0.289 175.594 175.900 -0.028 0.000 1.039 11 Y CA -0.654 57.432 58.100 -0.023 0.000 1.109 11 Y CB 1.492 39.936 38.460 -0.026 0.000 1.201 11 Y HN 0.700 nan 8.280 nan 0.000 0.458 12 E N 3.409 123.288 120.200 -0.535 0.000 2.216 12 E HA 0.254 4.586 4.350 -0.030 0.000 0.260 12 E C -1.326 174.847 176.600 -0.712 0.000 0.880 12 E CA -0.780 55.333 56.400 -0.480 0.000 0.765 12 E CB 1.730 31.294 29.700 -0.227 0.000 1.174 12 E HN 0.539 nan 8.360 nan 0.000 0.417 13 S N 1.603 116.935 115.700 -0.614 0.000 2.465 13 S HA 0.083 4.535 4.470 -0.030 0.000 0.279 13 S C 1.085 175.596 174.600 -0.147 0.000 1.201 13 S CA -0.373 57.595 58.200 -0.386 0.000 1.053 13 S CB 0.629 63.737 63.200 -0.152 0.000 0.953 13 S HN 0.570 nan 8.310 nan 0.000 0.488 14 S N 3.716 119.353 115.700 -0.104 0.000 2.527 14 S HA -0.050 4.402 4.470 -0.030 0.000 0.222 14 S C 1.484 176.076 174.600 -0.013 0.000 0.985 14 S CA 0.646 58.816 58.200 -0.049 0.000 0.921 14 S CB -0.426 62.749 63.200 -0.042 0.000 0.772 14 S HN 1.023 nan 8.310 nan 0.000 0.529 15 V N -1.362 118.559 119.914 0.011 0.000 3.590 15 V HA 0.260 4.362 4.120 -0.030 0.000 0.265 15 V C 2.159 178.272 176.094 0.032 0.000 1.239 15 V CA 1.000 63.312 62.300 0.021 0.000 1.117 15 V CB -1.154 30.687 31.823 0.030 0.000 0.818 15 V HN 0.523 nan 8.190 nan 0.000 0.451 16 H N 3.194 122.248 119.070 -0.028 0.000 2.319 16 H HA -0.168 4.370 4.556 -0.030 0.000 0.299 16 H C 2.399 177.712 175.328 -0.026 0.000 1.092 16 H CA 2.655 58.693 56.048 -0.018 0.000 1.302 16 H CB -0.309 29.442 29.762 -0.019 0.000 1.373 16 H HN 0.644 nan 8.280 nan 0.000 0.497 17 S N -1.515 114.099 115.700 -0.142 0.000 2.423 17 S HA -0.134 4.318 4.470 -0.030 0.000 0.231 17 S C 2.028 176.522 174.600 -0.177 0.000 1.014 17 S CA 1.312 59.394 58.200 -0.198 0.000 0.965 17 S CB -0.547 62.605 63.200 -0.080 0.000 0.785 17 S HN 0.512 nan 8.310 nan 0.000 0.495 18 T N 2.726 117.207 114.554 -0.121 0.000 2.857 18 T HA 0.046 4.378 4.350 -0.030 0.000 0.266 18 T C 1.670 176.310 174.700 -0.099 0.000 1.048 18 T CA 1.156 63.199 62.100 -0.096 0.000 1.139 18 T CB -0.425 68.410 68.868 -0.056 0.000 0.874 18 T HN 0.432 nan 8.240 nan 0.000 0.455 19 N N 1.183 119.815 118.700 -0.113 0.000 2.166 19 N HA -0.045 4.677 4.740 -0.030 0.000 0.186 19 N C 1.968 177.402 175.510 -0.125 0.000 1.019 19 N CA 0.653 53.647 53.050 -0.093 0.000 0.856 19 N CB -0.754 37.695 38.487 -0.063 0.000 0.993 19 N HN 0.199 nan 8.380 nan 0.000 0.426 20 V N 1.316 121.092 119.914 -0.231 0.000 2.261 20 V HA -0.178 3.924 4.120 -0.030 0.000 0.246 20 V C 2.388 178.399 176.094 -0.138 0.000 1.047 20 V CA 1.111 63.284 62.300 -0.212 0.000 1.015 20 V CB -0.569 31.064 31.823 -0.317 0.000 0.642 20 V HN 0.162 nan 8.190 nan 0.000 0.446 21 L N -0.750 120.387 121.223 -0.142 0.000 2.042 21 L HA -0.177 4.144 4.340 -0.030 0.000 0.210 21 L C 2.201 179.057 176.870 -0.024 0.000 1.076 21 L CA 1.767 56.545 54.840 -0.104 0.000 0.749 21 L CB -0.672 41.308 42.059 -0.132 0.000 0.893 21 L HN 0.254 nan 8.230 nan 0.000 0.432 22 L N -1.253 119.951 121.223 -0.031 0.000 2.012 22 L HA -0.215 4.107 4.340 -0.030 0.000 0.210 22 L C 2.574 179.453 176.870 0.016 0.000 1.073 22 L CA 2.063 56.903 54.840 -0.001 0.000 0.748 22 L CB -0.792 41.258 42.059 -0.014 0.000 0.891 22 L HN 0.293 nan 8.230 nan 0.000 0.431 23 S N -0.602 115.096 115.700 -0.002 0.000 2.368 23 S HA -0.158 4.294 4.470 -0.030 0.000 0.225 23 S C 1.953 176.577 174.600 0.039 0.000 1.030 23 S CA 1.551 59.758 58.200 0.011 0.000 0.999 23 S CB -0.484 62.712 63.200 -0.007 0.000 0.844 23 S HN 0.422 nan 8.310 nan 0.000 0.459 24 L N 1.553 122.796 121.223 0.034 0.000 2.093 24 L HA -0.101 4.220 4.340 -0.030 0.000 0.208 24 L C 2.450 179.484 176.870 0.272 0.000 1.085 24 L CA 1.055 55.949 54.840 0.089 0.000 0.755 24 L CB -0.666 41.368 42.059 -0.040 0.000 0.904 24 L HN 0.276 nan 8.230 nan 0.000 0.435 25 N N 0.244 119.093 118.700 0.248 0.000 2.223 25 N HA -0.224 4.498 4.740 -0.030 0.000 0.185 25 N C 1.519 177.030 175.510 0.003 0.000 1.016 25 N CA 1.384 54.497 53.050 0.106 0.000 0.863 25 N CB -0.051 38.509 38.487 0.121 0.000 0.983 25 N HN 0.241 nan 8.380 nan 0.000 0.429 26 D N -0.191 120.231 120.400 0.036 0.000 2.144 26 D HA -0.083 4.539 4.640 -0.030 0.000 0.200 26 D C 1.790 178.102 176.300 0.021 0.000 0.978 26 D CA 1.069 55.079 54.000 0.017 0.000 0.833 26 D CB -0.020 40.793 40.800 0.021 0.000 0.961 26 D HN 0.339 nan 8.370 nan 0.000 0.470 27 Q N -0.191 119.649 119.800 0.066 0.000 2.061 27 Q HA -0.196 4.126 4.340 -0.030 0.000 0.204 27 Q C 2.321 178.336 176.000 0.026 0.000 0.984 27 Q CA 1.346 57.203 55.803 0.090 0.000 0.846 27 Q CB -0.122 28.754 28.738 0.230 0.000 0.902 27 Q HN 0.230 nan 8.270 nan 0.000 0.421 28 R N 0.775 121.274 120.500 -0.001 0.000 2.080 28 R HA -0.185 4.137 4.340 -0.030 0.000 0.236 28 R C 2.343 178.560 176.300 -0.137 0.000 1.137 28 R CA 1.921 57.916 56.100 -0.175 0.000 0.943 28 R CB 0.017 30.017 30.300 -0.500 0.000 0.846 28 R HN -0.082 nan 8.270 nan 0.000 0.431 29 K N -0.171 120.165 120.400 -0.107 0.000 2.097 29 K HA -0.064 4.237 4.320 -0.030 0.000 0.205 29 K C 2.447 179.016 176.600 -0.052 0.000 1.050 29 K CA 1.845 58.088 56.287 -0.073 0.000 0.938 29 K CB -0.610 31.859 32.500 -0.052 0.000 0.718 29 K HN 0.595 nan 8.250 nan 0.000 0.442 30 K N 0.755 121.132 120.400 -0.038 0.000 2.432 30 K HA -0.016 4.286 4.320 -0.030 0.000 0.196 30 K C 0.895 177.474 176.600 -0.035 0.000 1.038 30 K CA 1.230 57.500 56.287 -0.028 0.000 0.986 30 K CB -0.676 31.817 32.500 -0.012 0.000 0.782 30 K HN 0.463 nan 8.250 nan 0.000 0.485 31 D N -1.052 119.317 120.400 -0.052 0.000 2.835 31 D HA -0.117 4.505 4.640 -0.030 0.000 0.230 31 D C -0.890 175.380 176.300 -0.050 0.000 1.130 31 D CA 0.855 54.818 54.000 -0.062 0.000 0.738 31 D CB -1.964 38.804 40.800 -0.053 0.000 1.090 31 D HN 0.249 nan 8.370 nan 0.000 0.433 32 V N 0.392 120.284 119.914 -0.037 0.000 2.555 32 V HA 0.760 4.862 4.120 -0.030 0.000 0.302 32 V C 1.705 177.799 176.094 -0.001 0.000 1.038 32 V CA 0.060 62.353 62.300 -0.012 0.000 0.887 32 V CB 1.326 33.155 31.823 0.009 0.000 0.991 32 V HN 1.012 nan 8.190 nan 0.000 0.434 33 L N 4.346 125.572 121.223 0.006 0.000 4.429 33 L HA -0.230 4.092 4.340 -0.030 0.000 0.422 33 L C 0.673 177.516 176.870 -0.045 0.000 1.149 33 L CA 1.277 56.140 54.840 0.038 0.000 0.972 33 L CB -3.164 38.972 42.059 0.128 0.000 2.059 33 L HN 0.719 nan 8.230 nan 0.000 0.870 34 C N 0.372 119.558 119.300 -0.191 0.000 2.520 34 C HA 0.702 5.144 4.460 -0.030 0.000 0.376 34 C C 1.532 176.438 174.990 -0.141 0.000 1.268 34 C CA 0.319 59.126 59.018 -0.351 0.000 2.414 34 C CB 1.267 28.803 27.740 -0.340 0.000 2.521 34 C HN 0.906 nan 8.230 nan 0.000 0.618 35 D N -0.640 119.697 120.400 -0.106 0.000 2.530 35 D HA 0.138 4.760 4.640 -0.030 0.000 0.253 35 D C -0.429 175.866 176.300 -0.009 0.000 1.338 35 D CA 0.229 54.212 54.000 -0.028 0.000 0.806 35 D CB 0.071 40.877 40.800 0.009 0.000 1.160 35 D HN 0.323 nan 8.370 nan 0.000 0.514 36 V N 0.649 120.554 119.914 -0.015 0.000 2.971 36 V HA 0.592 4.694 4.120 -0.030 0.000 0.309 36 V C -1.407 174.701 176.094 0.024 0.000 1.130 36 V CA -0.185 62.123 62.300 0.014 0.000 0.964 36 V CB 2.265 34.102 31.823 0.023 0.000 1.029 36 V HN 0.189 nan 8.190 nan 0.000 0.427 37 T N 6.825 121.408 114.554 0.049 0.000 2.786 37 T HA 0.606 4.938 4.350 -0.030 0.000 0.283 37 T C -0.641 174.128 174.700 0.115 0.000 0.992 37 T CA -0.380 61.765 62.100 0.076 0.000 0.954 37 T CB 0.991 69.892 68.868 0.055 0.000 0.934 37 T HN 0.433 nan 8.240 nan 0.000 0.440 38 I N 2.534 123.206 120.570 0.171 0.000 2.353 38 I HA 0.452 4.603 4.170 -0.030 0.000 0.293 38 I C 0.303 176.531 176.117 0.186 0.000 0.992 38 I CA -1.421 59.983 61.300 0.174 0.000 1.268 38 I CB 0.025 38.123 38.000 0.164 0.000 1.387 38 I HN 0.763 nan 8.210 nan 0.000 0.478 39 F N 5.616 125.630 119.950 0.108 0.000 2.361 39 F HA 0.795 5.304 4.527 -0.030 0.000 0.364 39 F C 0.036 175.852 175.800 0.027 0.000 1.117 39 F CA -1.021 57.039 58.000 0.100 0.000 1.071 39 F CB 0.891 39.932 39.000 0.068 0.000 1.188 39 F HN 0.529 nan 8.300 nan 0.000 0.464 40 V N 1.751 121.713 119.914 0.080 0.000 2.407 40 V HA 0.778 4.880 4.120 -0.030 0.000 0.291 40 V C 0.273 176.421 176.094 0.089 0.000 1.018 40 V CA -0.104 62.186 62.300 -0.017 0.000 0.842 40 V CB 0.547 32.252 31.823 -0.198 0.000 0.996 40 V HN 2.455 nan 8.190 nan 0.000 0.426 41 E N 3.225 123.441 120.200 0.026 0.000 2.440 41 E HA 0.169 4.501 4.350 -0.030 0.000 0.246 41 E C 2.223 178.852 176.600 0.049 0.000 1.165 41 E CA 1.713 58.133 56.400 0.033 0.000 0.726 41 E CB -1.887 27.841 29.700 0.047 0.000 1.271 41 E HN 3.127 nan 8.360 nan 0.000 0.397 42 G N -3.831 104.997 108.800 0.047 0.000 2.153 42 G HA2 0.265 4.207 3.960 -0.030 0.000 0.252 42 G HA3 0.265 4.207 3.960 -0.030 0.000 0.252 42 G C 0.436 175.364 174.900 0.047 0.000 0.994 42 G CA 1.623 46.747 45.100 0.040 0.000 0.698 42 G HN 2.313 nan 8.290 nan 0.000 0.521 43 Q N -1.249 118.609 119.800 0.096 0.000 2.312 43 Q HA 0.939 5.261 4.340 -0.030 0.000 0.263 43 Q C -0.059 175.985 176.000 0.075 0.000 0.995 43 Q CA 0.527 56.361 55.803 0.050 0.000 0.853 43 Q CB 0.837 29.623 28.738 0.081 0.000 1.300 43 Q HN 1.970 nan 8.270 nan 0.000 0.448 44 R N 1.400 121.847 120.500 -0.089 0.000 2.221 44 R HA 0.749 5.071 4.340 -0.030 0.000 0.327 44 R C -1.125 175.067 176.300 -0.179 0.000 1.033 44 R CA -0.381 55.704 56.100 -0.024 0.000 0.887 44 R CB -0.046 30.233 30.300 -0.036 0.000 1.057 44 R HN 0.691 nan 8.270 nan 0.000 0.455 45 F N 3.006 123.005 119.950 0.080 0.000 2.427 45 F HA 0.504 5.012 4.527 -0.032 0.000 0.348 45 F C 0.546 176.380 175.800 0.056 0.000 1.125 45 F CA -1.167 56.897 58.000 0.107 0.000 0.989 45 F CB 1.893 41.056 39.000 0.273 0.000 1.165 45 F HN 0.383 nan 8.300 nan 0.000 0.442 46 R N 2.309 122.880 120.500 0.119 0.000 2.490 46 R HA 0.824 5.146 4.340 -0.030 0.000 0.280 46 R C -0.219 176.074 176.300 -0.012 0.000 1.077 46 R CA -0.368 55.746 56.100 0.023 0.000 1.065 46 R CB 1.105 31.375 30.300 -0.050 0.000 1.003 46 R HN 0.824 nan 8.270 nan 0.000 0.470 47 A N 1.721 124.512 122.820 -0.048 0.000 2.536 47 A HA 0.526 4.828 4.320 -0.030 0.000 0.293 47 A C -1.626 175.903 177.584 -0.092 0.000 1.119 47 A CA -0.839 51.192 52.037 -0.010 0.000 0.654 47 A CB 1.055 20.129 19.000 0.123 0.000 1.291 47 A HN 0.776 nan 8.150 nan 0.000 0.439 48 H N 0.076 119.257 119.070 0.185 0.000 2.476 48 H HA 0.589 5.127 4.556 -0.030 0.000 0.328 48 H C 1.511 176.869 175.328 0.050 0.000 1.073 48 H CA 0.275 56.391 56.048 0.112 0.000 1.229 48 H CB 1.333 31.174 29.762 0.132 0.000 1.432 48 H HN 0.891 nan 8.280 nan 0.000 0.477 49 R N 1.942 122.513 120.500 0.118 0.000 2.105 49 R HA -0.189 4.133 4.340 -0.030 0.000 0.239 49 R C 2.151 178.492 176.300 0.068 0.000 1.135 49 R CA 2.028 58.166 56.100 0.063 0.000 0.967 49 R CB -1.625 28.705 30.300 0.050 0.000 0.861 49 R HN 0.744 nan 8.270 nan 0.000 0.442 50 S N 0.094 115.844 115.700 0.083 0.000 2.368 50 S HA -0.116 4.336 4.470 -0.030 0.000 0.225 50 S C 2.183 176.802 174.600 0.031 0.000 1.030 50 S CA 1.353 59.587 58.200 0.056 0.000 0.999 50 S CB -0.478 62.748 63.200 0.043 0.000 0.844 50 S HN 0.296 nan 8.310 nan 0.000 0.459 51 V N 2.283 122.198 119.914 0.001 0.000 2.358 51 V HA -0.061 4.041 4.120 -0.030 0.000 0.246 51 V C 2.529 178.582 176.094 -0.069 0.000 1.047 51 V CA 1.584 63.816 62.300 -0.114 0.000 1.035 51 V CB -0.818 30.817 31.823 -0.313 0.000 0.658 51 V HN 0.459 nan 8.190 nan 0.000 0.452 52 L N 0.085 121.288 121.223 -0.033 0.000 2.083 52 L HA -0.134 4.188 4.340 -0.030 0.000 0.209 52 L C 2.718 179.687 176.870 0.165 0.000 1.083 52 L CA 1.518 56.327 54.840 -0.051 0.000 0.752 52 L CB -0.844 40.993 42.059 -0.370 0.000 0.899 52 L HN 0.361 nan 8.230 nan 0.000 0.433 53 A N 0.189 123.115 122.820 0.177 0.000 1.898 53 A HA -0.125 4.177 4.320 -0.030 0.000 0.216 53 A C 2.568 180.338 177.584 0.309 0.000 1.181 53 A CA 1.590 53.803 52.037 0.294 0.000 0.620 53 A CB -0.624 18.512 19.000 0.227 0.000 0.819 53 A HN 0.383 nan 8.150 nan 0.000 0.442 54 A N -1.069 121.861 122.820 0.184 0.000 1.908 54 A HA -0.191 4.111 4.320 -0.030 0.000 0.218 54 A C 2.148 179.867 177.584 0.225 0.000 1.181 54 A CA 1.819 53.936 52.037 0.133 0.000 0.627 54 A CB -1.090 17.929 19.000 0.033 0.000 0.818 54 A HN 0.626 nan 8.150 nan 0.000 0.445 55 C N -1.025 118.407 119.300 0.220 0.000 2.673 55 C HA 0.457 4.899 4.460 -0.030 0.000 0.264 55 C C 1.188 176.301 174.990 0.205 0.000 1.304 55 C CA 0.435 59.611 59.018 0.263 0.000 1.727 55 C CB -1.105 26.716 27.740 0.134 0.000 1.932 55 C HN 0.481 nan 8.230 nan 0.000 0.563 56 S N -0.732 115.090 115.700 0.204 0.000 2.603 56 S HA 0.292 4.744 4.470 -0.030 0.000 0.274 56 S C 0.567 175.259 174.600 0.154 0.000 1.168 56 S CA -0.361 57.858 58.200 0.033 0.000 0.963 56 S CB 1.406 64.802 63.200 0.326 0.000 1.078 56 S HN 0.204 nan 8.310 nan 0.000 0.477 57 S N 3.165 118.874 115.700 0.015 0.000 2.368 57 S HA -0.088 4.363 4.470 -0.030 0.000 0.225 57 S C 1.341 175.999 174.600 0.096 0.000 1.030 57 S CA 1.545 59.812 58.200 0.112 0.000 0.999 57 S CB -0.631 62.602 63.200 0.055 0.000 0.844 57 S HN 0.804 nan 8.310 nan 0.000 0.459 58 Y N 1.397 121.613 120.300 -0.140 0.000 2.097 58 Y HA -0.223 4.309 4.550 -0.029 0.000 0.282 58 Y C 1.863 177.660 175.900 -0.172 0.000 1.152 58 Y CA 1.634 59.567 58.100 -0.279 0.000 1.136 58 Y CB -0.579 37.532 38.460 -0.583 0.000 0.975 58 Y HN 0.236 nan 8.280 nan 0.000 0.498 59 F N -1.294 118.764 119.950 0.181 0.000 2.216 59 F HA -0.198 4.312 4.527 -0.028 0.000 0.300 59 F C 2.498 178.335 175.800 0.061 0.000 1.085 59 F CA 1.485 59.558 58.000 0.122 0.000 1.326 59 F CB -0.560 38.553 39.000 0.188 0.000 1.027 59 F HN 0.207 nan 8.300 nan 0.000 0.497 60 H N -0.140 119.038 119.070 0.179 0.000 2.319 60 H HA -0.162 4.376 4.556 -0.031 0.000 0.299 60 H C 2.315 177.658 175.328 0.025 0.000 1.092 60 H CA 2.155 58.265 56.048 0.103 0.000 1.302 60 H CB -0.221 29.602 29.762 0.102 0.000 1.373 60 H HN 0.017 nan 8.280 nan 0.000 0.497 61 S N -0.700 115.022 115.700 0.038 0.000 2.368 61 S HA -0.159 4.293 4.470 -0.030 0.000 0.225 61 S C 2.395 176.916 174.600 -0.132 0.000 1.030 61 S CA 1.521 59.677 58.200 -0.074 0.000 0.999 61 S CB -0.324 62.799 63.200 -0.130 0.000 0.844 61 S HN 0.717 nan 8.310 nan 0.000 0.459 62 R N 0.401 120.804 120.500 -0.162 0.000 2.299 62 R HA 0.491 4.813 4.340 -0.030 0.000 0.197 62 R C 1.756 178.036 176.300 -0.032 0.000 0.971 62 R CA 1.042 57.068 56.100 -0.124 0.000 1.030 62 R CB -1.655 28.537 30.300 -0.181 0.000 0.932 62 R HN 0.565 nan 8.270 nan 0.000 0.477 63 I N -1.832 118.719 120.570 -0.032 0.000 3.565 63 I HA 0.399 4.551 4.170 -0.030 0.000 0.287 63 I C 1.604 177.678 176.117 -0.073 0.000 1.193 63 I CA 0.157 61.446 61.300 -0.018 0.000 1.402 63 I CB -0.149 37.867 38.000 0.026 0.000 1.284 63 I HN 0.167 nan 8.210 nan 0.000 0.454 72 N N 3.418 122.146 118.700 0.048 0.000 2.399 72 N HA 0.639 5.361 4.740 -0.030 0.000 0.280 72 N C -1.200 174.358 175.510 0.080 0.000 1.008 72 N CA -0.447 52.639 53.050 0.060 0.000 0.894 72 N CB 2.259 40.773 38.487 0.046 0.000 1.273 72 N HN 0.354 nan 8.380 nan 0.000 0.486 73 I N 1.495 122.134 120.570 0.115 0.000 2.382 73 I HA 0.379 4.531 4.170 -0.030 0.000 0.286 73 I C 0.879 177.079 176.117 0.138 0.000 1.002 73 I CA -0.671 60.723 61.300 0.156 0.000 1.135 73 I CB 0.622 38.789 38.000 0.279 0.000 1.288 73 I HN 0.471 nan 8.210 nan 0.000 0.448 74 T N 5.457 120.076 114.554 0.109 0.000 2.744 74 T HA 0.685 5.017 4.350 -0.030 0.000 0.291 74 T C 0.093 174.844 174.700 0.085 0.000 0.957 74 T CA -0.535 61.611 62.100 0.076 0.000 1.002 74 T CB 0.439 69.339 68.868 0.054 0.000 0.919 74 T HN 0.544 nan 8.240 nan 0.000 0.468 75 L N 4.023 125.260 121.223 0.023 0.000 2.349 75 L HA 0.807 5.129 4.340 -0.030 0.000 0.275 75 L C -1.763 175.072 176.870 -0.059 0.000 1.115 75 L CA -1.880 52.951 54.840 -0.015 0.000 0.820 75 L CB -0.308 41.648 42.059 -0.172 0.000 1.135 75 L HN 0.715 nan 8.230 nan 0.000 0.445 76 P HA 0.472 nan 4.420 nan 0.000 0.275 76 P C 1.038 178.215 177.300 -0.205 0.000 1.270 76 P CA 0.444 63.465 63.100 -0.132 0.000 0.791 76 P CB 0.362 31.971 31.700 -0.151 0.000 1.089 77 E N -0.615 119.485 120.200 -0.166 0.000 2.333 77 E HA -0.124 4.208 4.350 -0.030 0.000 0.198 77 E C 1.951 178.432 176.600 -0.198 0.000 1.007 77 E CA 1.806 58.118 56.400 -0.146 0.000 0.845 77 E CB -1.613 28.026 29.700 -0.101 0.000 0.766 77 E HN 0.648 nan 8.360 nan 0.000 0.507 78 E N -0.148 119.866 120.200 -0.311 0.000 2.150 78 E HA 0.155 4.487 4.350 -0.030 0.000 0.193 78 E C 1.357 177.735 176.600 -0.369 0.000 0.985 78 E CA 0.854 57.031 56.400 -0.372 0.000 0.814 78 E CB -0.436 28.929 29.700 -0.558 0.000 0.752 78 E HN 0.460 nan 8.360 nan 0.000 0.466 79 V N 2.701 122.370 119.914 -0.408 0.000 2.432 79 V HA 0.417 4.519 4.120 -0.030 0.000 0.271 79 V C 0.535 176.540 176.094 -0.148 0.000 1.046 79 V CA 0.141 62.284 62.300 -0.261 0.000 0.945 79 V CB 0.840 32.502 31.823 -0.267 0.000 0.992 79 V HN 0.578 nan 8.190 nan 0.000 0.471 80 T N 1.485 115.996 114.554 -0.071 0.000 2.940 80 T HA 0.501 4.833 4.350 -0.030 0.000 0.288 80 T C 0.964 175.699 174.700 0.059 0.000 1.033 80 T CA -0.675 61.415 62.100 -0.016 0.000 1.033 80 T CB 1.797 70.654 68.868 -0.017 0.000 1.079 80 T HN 0.092 nan 8.240 nan 0.000 0.496 81 V N 1.727 121.703 119.914 0.103 0.000 2.407 81 V HA -0.058 4.044 4.120 -0.030 0.000 0.248 81 V C 3.326 179.520 176.094 0.165 0.000 1.055 81 V CA 2.466 64.888 62.300 0.203 0.000 1.049 81 V CB -1.623 30.369 31.823 0.281 0.000 0.662 81 V HN 1.109 nan 8.190 nan 0.000 0.455 82 K N 0.501 120.963 120.400 0.103 0.000 2.152 82 K HA -0.112 4.190 4.320 -0.030 0.000 0.206 82 K C 2.167 178.799 176.600 0.052 0.000 1.048 82 K CA 1.808 58.137 56.287 0.070 0.000 0.933 82 K CB -1.342 31.183 32.500 0.041 0.000 0.721 82 K HN 0.630 nan 8.250 nan 0.000 0.447 83 G N -1.211 107.619 108.800 0.051 0.000 2.459 83 G HA2 0.108 4.049 3.960 -0.030 0.000 0.213 83 G HA3 0.108 4.049 3.960 -0.030 0.000 0.213 83 G C 1.496 176.441 174.900 0.075 0.000 1.155 83 G CA 0.693 45.813 45.100 0.033 0.000 0.811 83 G HN 0.451 nan 8.290 nan 0.000 0.534 84 F N 2.259 122.172 119.950 -0.062 0.000 2.149 84 F HA 0.040 4.550 4.527 -0.028 0.000 0.294 84 F C 2.620 178.362 175.800 -0.098 0.000 1.095 84 F CA 1.595 59.535 58.000 -0.100 0.000 1.276 84 F CB -0.151 38.724 39.000 -0.208 0.000 1.023 84 F HN 0.272 nan 8.300 nan 0.000 0.480 85 E N 1.194 121.332 120.200 -0.103 0.000 2.085 85 E HA -0.179 4.153 4.350 -0.030 0.000 0.194 85 E C -0.659 175.875 176.600 -0.110 0.000 0.994 85 E CA 1.865 58.200 56.400 -0.109 0.000 0.801 85 E CB -2.081 27.731 29.700 0.187 0.000 0.743 85 E HN 0.256 nan 8.360 nan 0.000 0.453 86 P HA -0.098 nan 4.420 nan 0.000 0.218 86 P C 1.282 178.587 177.300 0.007 0.000 1.148 86 P CA 1.187 64.290 63.100 0.005 0.000 0.822 86 P CB -0.032 31.683 31.700 0.026 0.000 0.784 87 L N -1.522 119.649 121.223 -0.087 0.000 2.162 87 L HA -0.009 4.313 4.340 -0.030 0.000 0.205 87 L C 2.382 179.212 176.870 -0.067 0.000 1.086 87 L CA 0.770 55.592 54.840 -0.031 0.000 0.778 87 L CB -0.473 41.554 42.059 -0.053 0.000 0.928 87 L HN -0.090 nan 8.230 nan 0.000 0.446 88 I N -0.555 119.783 120.570 -0.386 0.000 2.394 88 I HA -0.287 3.865 4.170 -0.030 0.000 0.251 88 I C 2.513 178.652 176.117 0.037 0.000 1.136 88 I CA 1.198 62.333 61.300 -0.275 0.000 1.425 88 I CB 0.055 37.668 38.000 -0.645 0.000 1.079 88 I HN 0.400 nan 8.210 nan 0.000 0.425 89 Q N -0.061 119.750 119.800 0.018 0.000 2.050 89 Q HA -0.254 4.068 4.340 -0.030 0.000 0.202 89 Q C 2.201 178.281 176.000 0.133 0.000 0.980 89 Q CA 1.946 57.805 55.803 0.094 0.000 0.840 89 Q CB -0.389 28.394 28.738 0.075 0.000 0.898 89 Q HN 0.517 nan 8.270 nan 0.000 0.424 90 F N 1.614 121.574 119.950 0.018 0.000 2.091 90 F HA -0.261 4.248 4.527 -0.030 0.000 0.299 90 F C 2.221 178.033 175.800 0.020 0.000 1.103 90 F CA 1.586 59.599 58.000 0.021 0.000 1.228 90 F CB -0.505 38.503 39.000 0.013 0.000 0.984 90 F HN 0.018 nan 8.300 nan 0.000 0.477 91 A N -1.194 121.606 122.820 -0.034 0.000 1.986 91 A HA -0.248 4.054 4.320 -0.030 0.000 0.220 91 A C 1.835 179.226 177.584 -0.322 0.000 1.171 91 A CA 1.967 53.895 52.037 -0.183 0.000 0.640 91 A CB -1.355 17.625 19.000 -0.034 0.000 0.811 91 A HN 0.621 nan 8.150 nan 0.000 0.451 92 Y N -1.001 119.213 120.300 -0.142 0.000 2.449 92 Y HA 0.079 4.611 4.550 -0.031 0.000 0.254 92 Y C 2.400 178.226 175.900 -0.122 0.000 1.140 92 Y CA 1.124 59.160 58.100 -0.107 0.000 1.272 92 Y CB 0.624 39.060 38.460 -0.039 0.000 1.114 92 Y HN 0.463 nan 8.280 nan 0.000 0.525 93 T N -5.358 109.170 114.554 -0.043 0.000 2.969 93 T HA 0.498 4.829 4.350 -0.030 0.000 0.258 93 T C 1.364 175.979 174.700 -0.141 0.000 0.962 93 T CA 0.375 62.441 62.100 -0.055 0.000 0.903 93 T CB 0.294 69.169 68.868 0.011 0.000 1.177 93 T HN 0.165 nan 8.240 nan 0.000 0.511 94 A N 0.813 123.423 122.820 -0.351 0.000 3.021 94 A HA -0.177 4.125 4.320 -0.030 0.000 0.257 94 A C 0.388 177.958 177.584 -0.024 0.000 1.277 94 A CA 1.562 53.333 52.037 -0.443 0.000 1.012 94 A CB -2.447 16.410 19.000 -0.238 0.000 1.147 94 A HN 0.792 nan 8.150 nan 0.000 0.861 95 K N -0.343 120.129 120.400 0.119 0.000 2.376 95 K HA 0.687 4.989 4.320 -0.030 0.000 0.257 95 K C -1.144 175.662 176.600 0.342 0.000 0.939 95 K CA -0.876 55.551 56.287 0.233 0.000 0.809 95 K CB 0.983 33.552 32.500 0.116 0.000 1.121 95 K HN 0.573 nan 8.250 nan 0.000 0.425 96 L N 6.644 128.044 121.223 0.294 0.000 2.294 96 L HA 0.464 4.786 4.340 -0.030 0.000 0.283 96 L C -1.115 175.819 176.870 0.107 0.000 1.015 96 L CA -0.374 54.567 54.840 0.168 0.000 0.831 96 L CB 1.108 43.158 42.059 -0.016 0.000 1.217 96 L HN 0.640 nan 8.230 nan 0.000 0.420 97 I N 6.575 127.205 120.570 0.100 0.000 2.301 97 I HA 0.277 4.429 4.170 -0.030 0.000 0.292 97 I C -0.514 175.652 176.117 0.081 0.000 1.046 97 I CA -0.265 61.085 61.300 0.083 0.000 1.282 97 I CB 0.654 38.698 38.000 0.074 0.000 1.409 97 I HN 0.498 nan 8.210 nan 0.000 0.484 98 L N 6.171 127.448 121.223 0.091 0.000 2.330 98 L HA 0.665 4.986 4.340 -0.030 0.000 0.271 98 L C 0.077 176.998 176.870 0.085 0.000 1.013 98 L CA -0.442 54.458 54.840 0.100 0.000 0.816 98 L CB 1.949 44.102 42.059 0.155 0.000 1.287 98 L HN 0.625 nan 8.230 nan 0.000 0.435 99 S N -1.003 114.739 115.700 0.071 0.000 2.579 99 S HA 0.545 4.997 4.470 -0.030 0.000 0.272 99 S C 0.409 175.039 174.600 0.050 0.000 1.141 99 S CA -0.203 58.032 58.200 0.059 0.000 0.843 99 S CB 1.819 65.047 63.200 0.046 0.000 1.122 99 S HN 0.621 nan 8.310 nan 0.000 0.468 100 K N 0.369 120.796 120.400 0.046 0.000 2.144 100 K HA -0.110 4.192 4.320 -0.030 0.000 0.209 100 K C 2.345 178.957 176.600 0.021 0.000 1.047 100 K CA 3.001 59.309 56.287 0.035 0.000 0.927 100 K CB -2.235 30.284 32.500 0.032 0.000 0.716 100 K HN 1.087 nan 8.250 nan 0.000 0.454 101 E N 1.733 121.946 120.200 0.020 0.000 2.047 101 E HA -0.214 4.118 4.350 -0.030 0.000 0.191 101 E C 1.770 178.374 176.600 0.006 0.000 0.987 101 E CA 1.765 58.172 56.400 0.013 0.000 0.799 101 E CB -0.772 28.938 29.700 0.017 0.000 0.752 101 E HN 0.963 nan 8.360 nan 0.000 0.449 102 N N -0.219 118.487 118.700 0.010 0.000 2.236 102 N HA 0.037 4.758 4.740 -0.030 0.000 0.196 102 N C 1.396 176.888 175.510 -0.029 0.000 1.114 102 N CA 0.995 54.044 53.050 -0.001 0.000 0.859 102 N CB 0.445 38.941 38.487 0.015 0.000 0.982 102 N HN 0.249 nan 8.380 nan 0.000 0.493 103 V N 0.543 120.440 119.914 -0.027 0.000 2.515 103 V HA -0.154 3.947 4.120 -0.030 0.000 0.250 103 V C 1.269 177.244 176.094 -0.199 0.000 1.058 103 V CA 1.918 64.175 62.300 -0.071 0.000 1.064 103 V CB -0.569 31.261 31.823 0.010 0.000 0.675 103 V HN 0.212 nan 8.190 nan 0.000 0.461 104 D N 0.568 120.884 120.400 -0.140 0.000 2.162 104 D HA -0.027 4.595 4.640 -0.030 0.000 0.203 104 D C 2.387 178.590 176.300 -0.163 0.000 0.967 104 D CA 1.396 55.298 54.000 -0.162 0.000 0.840 104 D CB -0.220 40.521 40.800 -0.099 0.000 0.972 104 D HN 0.587 nan 8.370 nan 0.000 0.482 105 E N 0.716 120.846 120.200 -0.116 0.000 2.072 105 E HA -0.101 4.231 4.350 -0.030 0.000 0.191 105 E C 2.276 178.813 176.600 -0.106 0.000 0.985 105 E CA 1.141 57.486 56.400 -0.092 0.000 0.801 105 E CB -0.983 28.686 29.700 -0.051 0.000 0.750 105 E HN 0.160 nan 8.360 nan 0.000 0.452 106 V N 0.146 119.982 119.914 -0.129 0.000 2.307 106 V HA -0.240 3.862 4.120 -0.030 0.000 0.245 106 V C 2.743 178.688 176.094 -0.249 0.000 1.045 106 V CA 1.589 63.808 62.300 -0.135 0.000 1.024 106 V CB -0.607 31.155 31.823 -0.103 0.000 0.651 106 V HN 0.847 nan 8.190 nan 0.000 0.449 107 C N 1.173 120.190 119.300 -0.472 0.000 2.413 107 C HA -0.188 4.254 4.460 -0.030 0.000 0.276 107 C C 3.200 178.012 174.990 -0.296 0.000 1.236 107 C CA 2.103 60.730 59.018 -0.653 0.000 1.735 107 C CB -1.149 26.078 27.740 -0.855 0.000 2.031 107 C HN 0.581 nan 8.230 nan 0.000 0.474 108 K N -0.857 119.419 120.400 -0.207 0.000 2.057 108 K HA -0.214 4.088 4.320 -0.030 0.000 0.207 108 K C 2.152 178.721 176.600 -0.052 0.000 1.049 108 K CA 1.984 58.202 56.287 -0.114 0.000 0.931 108 K CB -1.853 30.581 32.500 -0.110 0.000 0.714 108 K HN 0.817 nan 8.250 nan 0.000 0.440 109 C N 0.273 119.543 119.300 -0.050 0.000 2.446 109 C HA 0.050 4.492 4.460 -0.030 0.000 0.279 109 C C 2.455 177.469 174.990 0.041 0.000 1.366 109 C CA 0.824 59.860 59.018 0.030 0.000 1.763 109 C CB -0.974 26.795 27.740 0.048 0.000 1.929 109 C HN 0.440 nan 8.230 nan 0.000 0.509 110 V N 0.526 120.429 119.914 -0.017 0.000 2.358 110 V HA -0.146 3.956 4.120 -0.030 0.000 0.246 110 V C 2.755 178.836 176.094 -0.022 0.000 1.047 110 V CA 2.387 64.676 62.300 -0.018 0.000 1.035 110 V CB -1.000 30.814 31.823 -0.015 0.000 0.658 110 V HN 0.700 nan 8.190 nan 0.000 0.452 111 E N -0.575 119.615 120.200 -0.015 0.000 2.106 111 E HA -0.204 4.128 4.350 -0.030 0.000 0.192 111 E C 1.916 178.520 176.600 0.006 0.000 0.984 111 E CA 1.387 57.784 56.400 -0.005 0.000 0.806 111 E CB -0.362 29.337 29.700 -0.001 0.000 0.750 111 E HN 0.703 nan 8.360 nan 0.000 0.458 112 F N 0.715 120.589 119.950 -0.127 0.000 2.098 112 F HA 0.138 4.658 4.527 -0.011 0.000 0.294 112 F C 2.007 177.654 175.800 -0.255 0.000 1.107 112 F CA 1.541 59.429 58.000 -0.187 0.000 1.234 112 F CB -0.226 38.629 39.000 -0.241 0.000 1.002 112 F HN 0.119 nan 8.300 nan 0.000 0.472 113 L N -0.376 120.643 121.223 -0.340 0.000 2.478 113 L HA 0.012 4.334 4.340 -0.030 0.000 0.223 113 L C 0.899 177.639 176.870 -0.216 0.000 1.140 113 L CA 0.683 55.272 54.840 -0.418 0.000 0.842 113 L CB -0.716 41.238 42.059 -0.175 0.000 0.953 113 L HN 0.071 nan 8.230 nan 0.000 0.452 114 S N 0.190 115.788 115.700 -0.170 0.000 3.608 114 S HA -0.136 4.315 4.470 -0.030 0.000 0.382 114 S C 0.067 174.501 174.600 -0.276 0.000 0.945 114 S CA 0.403 58.510 58.200 -0.155 0.000 1.256 114 S CB -1.267 61.860 63.200 -0.121 0.000 0.913 114 S HN 0.306 nan 8.310 nan 0.000 0.518 115 V N 4.500 124.309 119.914 -0.174 0.000 2.455 115 V HA 0.321 4.423 4.120 -0.030 0.000 0.273 115 V C 0.758 176.778 176.094 -0.124 0.000 1.045 115 V CA -0.463 61.745 62.300 -0.154 0.000 0.976 115 V CB 0.536 32.369 31.823 0.017 0.000 0.993 115 V HN 0.531 nan 8.190 nan 0.000 0.475 116 H N 5.994 125.134 119.070 0.117 0.000 2.603 116 H HA 0.324 4.862 4.556 -0.029 0.000 0.370 116 H C 0.861 176.274 175.328 0.141 0.000 1.225 116 H CA 0.534 56.639 56.048 0.096 0.000 1.410 116 H CB 0.423 30.232 29.762 0.078 0.000 1.495 116 H HN 0.894 nan 8.280 nan 0.000 0.602 117 N N 0.117 118.956 118.700 0.232 0.000 2.754 117 N HA -0.192 4.530 4.740 -0.030 0.000 0.248 117 N C -0.749 174.837 175.510 0.126 0.000 1.093 117 N CA 0.612 53.777 53.050 0.191 0.000 0.699 117 N CB -1.522 37.127 38.487 0.270 0.000 1.016 117 N HN 0.507 nan 8.380 nan 0.000 0.552 118 I N 0.461 121.019 120.570 -0.019 0.000 2.410 118 I HA 0.253 4.405 4.170 -0.030 0.000 0.286 118 I C 0.838 176.863 176.117 -0.154 0.000 1.009 118 I CA -0.565 60.623 61.300 -0.185 0.000 1.111 118 I CB 1.542 39.344 38.000 -0.328 0.000 1.262 118 I HN 0.123 nan 8.210 nan 0.000 0.443 119 E N 4.230 124.318 120.200 -0.187 0.000 2.238 119 E HA 0.278 4.610 4.350 -0.030 0.000 0.264 119 E C 0.972 177.339 176.600 -0.389 0.000 1.136 119 E CA 0.449 56.722 56.400 -0.211 0.000 0.929 119 E CB 0.239 29.832 29.700 -0.180 0.000 1.010 119 E HN 0.832 nan 8.360 nan 0.000 0.440 120 E N 1.457 121.494 120.200 -0.272 0.000 2.333 120 E HA -0.040 4.291 4.350 -0.030 0.000 0.198 120 E C 2.502 178.856 176.600 -0.409 0.000 1.007 120 E CA 1.750 57.989 56.400 -0.268 0.000 0.845 120 E CB -1.037 28.689 29.700 0.043 0.000 0.766 120 E HN 1.081 nan 8.360 nan 0.000 0.507 121 S N 0.777 116.253 115.700 -0.374 0.000 2.392 121 S HA -0.263 4.189 4.470 -0.030 0.000 0.225 121 S C 2.526 176.722 174.600 -0.674 0.000 1.041 121 S CA 2.831 60.792 58.200 -0.398 0.000 1.100 121 S CB -1.634 61.374 63.200 -0.321 0.000 1.029 121 S HN 1.387 nan 8.310 nan 0.000 0.424 122 C N 0.312 119.081 119.300 -0.886 0.000 2.399 122 C HA 0.031 4.473 4.460 -0.030 0.000 0.296 122 C C 2.212 176.739 174.990 -0.772 0.000 1.415 122 C CA 0.600 58.935 59.018 -1.139 0.000 1.798 122 C CB -2.460 24.898 27.740 -0.637 0.000 1.802 122 C HN 0.494 nan 8.230 nan 0.000 0.549 123 F N 0.990 120.744 119.950 -0.327 0.000 2.293 123 F HA 0.014 4.527 4.527 -0.025 0.000 0.300 123 F C 3.052 178.757 175.800 -0.159 0.000 1.086 123 F CA 1.291 59.181 58.000 -0.183 0.000 1.375 123 F CB -0.880 38.043 39.000 -0.129 0.000 1.045 123 F HN 0.433 nan 8.300 nan 0.000 0.516 124 Q N 0.738 120.469 119.800 -0.116 0.000 2.436 124 Q HA -0.070 4.252 4.340 -0.030 0.000 0.209 124 Q C 1.680 177.721 176.000 0.070 0.000 0.965 124 Q CA 1.161 56.938 55.803 -0.042 0.000 0.910 124 Q CB -1.685 27.013 28.738 -0.067 0.000 0.980 124 Q HN 0.636 nan 8.270 nan 0.000 0.491 125 F N 0.144 120.107 119.950 0.022 0.000 2.234 125 F HA -0.028 4.481 4.527 -0.029 0.000 0.299 125 F C 2.734 178.551 175.800 0.029 0.000 1.087 125 F CA 0.878 58.886 58.000 0.014 0.000 1.340 125 F CB 0.031 39.030 39.000 -0.002 0.000 1.031 125 F HN 0.410 nan 8.300 nan 0.000 0.500 126 L N 0.433 121.781 121.223 0.210 0.000 2.307 126 L HA 0.253 4.574 4.340 -0.030 0.000 0.211 126 L C 1.668 178.597 176.870 0.097 0.000 1.099 126 L CA 1.263 56.187 54.840 0.141 0.000 0.816 126 L CB -1.787 40.351 42.059 0.132 0.000 0.952 126 L HN 0.071 nan 8.230 nan 0.000 0.455 127 K N 0.000 120.454 120.400 0.090 0.000 2.780 127 K HA 0.000 4.302 4.320 -0.030 0.000 0.191 127 K CA 0.000 56.322 56.287 0.059 0.000 0.838 127 K CB 0.000 32.530 32.500 0.049 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543