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 3kir_1_W DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HGK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.629 32.600 0.049 0.000 1.302 2 E N 2.054 122.237 120.200 -0.027 0.000 2.378 2 E HA 0.796 5.146 4.350 -0.000 0.000 0.283 2 E C -1.925 174.553 176.600 -0.203 0.000 0.979 2 E CA -1.157 55.201 56.400 -0.071 0.000 0.795 2 E CB 1.544 31.222 29.700 -0.037 0.000 1.221 2 E HN 0.912 nan 8.360 nan 0.000 0.428 3 A N 2.486 125.172 122.820 -0.222 0.000 2.317 3 A HA 0.594 4.914 4.320 -0.000 0.000 0.327 3 A C -0.571 176.896 177.584 -0.194 0.000 1.178 3 A CA -0.734 51.110 52.037 -0.322 0.000 0.817 3 A CB 1.376 20.216 19.000 -0.267 0.000 1.189 3 A HN 0.576 nan 8.150 nan 0.000 0.489 4 K N 1.415 121.710 120.400 -0.175 0.000 2.166 4 K HA 0.754 5.074 4.320 -0.000 0.000 0.245 4 K C 0.232 176.774 176.600 -0.096 0.000 0.967 4 K CA -0.029 56.187 56.287 -0.118 0.000 0.863 4 K CB 1.819 34.270 32.500 -0.082 0.000 1.107 4 K HN 0.737 nan 8.250 nan 0.000 0.436 5 A N 2.651 125.411 122.820 -0.099 0.000 2.733 5 A HA 0.558 4.878 4.320 -0.000 0.000 0.210 5 A C -0.348 177.195 177.584 -0.069 0.000 2.062 5 A CA -0.311 51.677 52.037 -0.081 0.000 1.765 5 A CB -0.077 18.868 19.000 -0.091 0.000 1.287 5 A HN 0.779 nan 8.150 nan 0.000 0.395 6 I N -1.400 119.125 120.570 -0.075 0.000 7.187 6 I HA -0.076 4.094 4.170 -0.000 0.000 0.126 6 I C -0.384 175.710 176.117 -0.040 0.000 1.836 6 I CA 0.309 61.577 61.300 -0.053 0.000 2.037 6 I CB -0.898 37.074 38.000 -0.047 0.000 3.610 6 I HN 0.839 nan 8.210 nan 0.000 0.169 7 A N 8.126 130.938 122.820 -0.014 0.000 2.328 7 A HA 0.684 5.004 4.320 -0.000 0.000 0.318 7 A C 0.173 177.778 177.584 0.034 0.000 1.347 7 A CA -0.587 51.448 52.037 -0.003 0.000 0.842 7 A CB 0.664 19.669 19.000 0.009 0.000 1.148 7 A HN 0.586 nan 8.150 nan 0.000 0.499 8 R N 0.989 121.481 120.500 -0.012 0.000 2.531 8 R HA 0.317 4.657 4.340 -0.000 0.000 0.273 8 R C -0.784 175.708 176.300 0.319 0.000 1.070 8 R CA -0.415 55.708 56.100 0.037 0.000 1.112 8 R CB 0.262 30.419 30.300 -0.239 0.000 1.049 8 R HN 0.664 nan 8.270 nan 0.000 0.508 9 Y N -0.414 120.083 120.300 0.330 0.000 3.078 9 Y HA -0.223 4.327 4.550 -0.000 0.000 0.202 9 Y C 1.153 177.058 175.900 0.009 0.000 1.322 9 Y CA 0.007 58.197 58.100 0.149 0.000 1.118 9 Y CB -2.225 36.281 38.460 0.077 0.000 1.343 9 Y HN 0.435 nan 8.280 nan 0.000 0.499 10 V N -0.280 119.684 119.914 0.083 0.000 2.283 10 V HA -0.121 3.999 4.120 -0.000 0.000 0.243 10 V C 1.739 177.698 176.094 -0.226 0.000 1.039 10 V CA 1.885 64.097 62.300 -0.146 0.000 1.016 10 V CB -0.193 31.475 31.823 -0.259 0.000 0.650 10 V HN 0.641 nan 8.190 nan 0.000 0.449 11 R N -0.070 120.339 120.500 -0.152 0.000 2.794 11 R HA -0.060 4.280 4.340 -0.000 0.000 0.283 11 R C -1.046 175.202 176.300 -0.086 0.000 1.022 11 R CA 0.553 56.588 56.100 -0.108 0.000 0.644 11 R CB -1.473 28.783 30.300 -0.073 0.000 1.453 11 R HN 0.555 nan 8.270 nan 0.000 0.387 12 I N -0.356 120.181 120.570 -0.055 0.000 2.746 12 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 12 I C -0.704 175.416 176.117 0.004 0.000 1.600 12 I CA -0.412 60.904 61.300 0.026 0.000 1.019 12 I CB 2.119 40.189 38.000 0.117 0.000 1.426 12 I HN 0.238 nan 8.210 nan 0.000 0.460 13 S N 7.029 122.740 115.700 0.018 0.000 2.510 13 S HA 0.343 4.813 4.470 -0.000 0.000 0.279 13 S C -1.776 172.831 174.600 0.012 0.000 1.284 13 S CA -0.862 57.339 58.200 0.001 0.000 1.059 13 S CB 1.095 64.298 63.200 0.004 0.000 0.901 13 S HN 0.519 nan 8.310 nan 0.000 0.491 14 P HA -0.197 nan 4.420 nan 0.000 0.214 14 P C 1.543 178.857 177.300 0.022 0.000 1.172 14 P CA 1.264 64.368 63.100 0.007 0.000 0.925 14 P CB -0.002 31.689 31.700 -0.014 0.000 0.793 15 R N -0.098 120.409 120.500 0.013 0.000 2.204 15 R HA -0.230 4.110 4.340 -0.000 0.000 0.253 15 R C 1.890 178.206 176.300 0.026 0.000 1.172 15 R CA 1.761 57.871 56.100 0.016 0.000 0.994 15 R CB -0.179 30.126 30.300 0.008 0.000 0.874 15 R HN 0.235 nan 8.270 nan 0.000 0.462 16 K N -1.029 119.391 120.400 0.033 0.000 2.128 16 K HA 0.006 4.326 4.320 -0.000 0.000 0.202 16 K C 1.983 178.617 176.600 0.057 0.000 1.050 16 K CA 0.912 57.225 56.287 0.043 0.000 0.966 16 K CB 0.220 32.749 32.500 0.049 0.000 0.759 16 K HN -0.021 nan 8.250 nan 0.000 0.454 17 V N 1.661 121.617 119.914 0.070 0.000 2.270 17 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 17 V C 2.039 178.173 176.094 0.066 0.000 1.043 17 V CA 1.593 63.945 62.300 0.087 0.000 1.014 17 V CB -0.544 31.341 31.823 0.103 0.000 0.645 17 V HN 0.241 nan 8.190 nan 0.000 0.447 18 R N -0.267 120.267 120.500 0.057 0.000 2.174 18 R HA -0.249 4.091 4.340 -0.000 0.000 0.253 18 R C 2.116 178.442 176.300 0.044 0.000 1.165 18 R CA 1.506 57.637 56.100 0.053 0.000 0.984 18 R CB -0.744 29.585 30.300 0.048 0.000 0.873 18 R HN 0.303 nan 8.270 nan 0.000 0.456 19 L N 0.153 121.401 121.223 0.041 0.000 2.043 19 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 19 L C 2.412 179.303 176.870 0.034 0.000 1.075 19 L CA 1.719 56.580 54.840 0.035 0.000 0.752 19 L CB -0.632 41.446 42.059 0.033 0.000 0.891 19 L HN 0.218 nan 8.230 nan 0.000 0.432 20 V N -4.830 115.108 119.914 0.039 0.000 2.599 20 V HA -0.052 4.069 4.120 -0.000 0.000 0.245 20 V C 2.190 178.302 176.094 0.030 0.000 1.046 20 V CA 1.070 63.391 62.300 0.034 0.000 1.065 20 V CB -0.578 31.268 31.823 0.038 0.000 0.703 20 V HN 0.106 nan 8.190 nan 0.000 0.464 21 V N 1.523 121.458 119.914 0.034 0.000 2.469 21 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 21 V C 2.458 178.563 176.094 0.019 0.000 1.064 21 V CA 2.596 64.910 62.300 0.023 0.000 1.066 21 V CB -1.013 30.828 31.823 0.029 0.000 0.667 21 V HN 0.560 nan 8.190 nan 0.000 0.461 22 D N -0.539 119.877 120.400 0.027 0.000 2.310 22 D HA -0.075 4.565 4.640 -0.000 0.000 0.212 22 D C 1.729 178.041 176.300 0.021 0.000 0.965 22 D CA 0.580 54.595 54.000 0.026 0.000 0.879 22 D CB -0.020 40.797 40.800 0.029 0.000 0.921 22 D HN 0.306 nan 8.370 nan 0.000 0.510 23 L N 0.519 121.755 121.223 0.020 0.000 2.395 23 L HA 0.078 4.418 4.340 -0.000 0.000 0.218 23 L C 1.662 178.542 176.870 0.017 0.000 1.130 23 L CA 0.898 55.750 54.840 0.020 0.000 0.826 23 L CB -0.047 42.026 42.059 0.023 0.000 0.941 23 L HN 0.110 nan 8.230 nan 0.000 0.451 24 I N -4.366 116.209 120.570 0.009 0.000 4.147 24 I HA 0.247 4.417 4.170 -0.000 0.000 0.329 24 I C 0.825 176.934 176.117 -0.014 0.000 1.424 24 I CA -0.551 60.749 61.300 0.001 0.000 1.127 24 I CB -0.125 37.871 38.000 -0.006 0.000 1.128 24 I HN -0.092 nan 8.210 nan 0.000 0.417 25 R N 2.742 123.235 120.500 -0.011 0.000 2.458 25 R HA 0.281 4.621 4.340 -0.000 0.000 0.303 25 R C 0.902 177.190 176.300 -0.019 0.000 1.013 25 R CA 1.291 57.375 56.100 -0.026 0.000 1.026 25 R CB 0.129 30.426 30.300 -0.006 0.000 0.948 25 R HN 0.602 nan 8.270 nan 0.000 0.417 26 G N 3.634 112.399 108.800 -0.058 0.000 2.256 26 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.272 26 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.272 26 G C -0.618 174.324 174.900 0.069 0.000 1.076 26 G CA -0.063 45.033 45.100 -0.007 0.000 0.882 26 G HN 0.509 nan 8.290 nan 0.000 0.497 27 K N 0.062 120.490 120.400 0.046 0.000 2.395 27 K HA 0.656 4.976 4.320 -0.000 0.000 0.247 27 K C 0.561 177.234 176.600 0.121 0.000 0.973 27 K CA -0.278 56.058 56.287 0.081 0.000 0.828 27 K CB 1.750 34.275 32.500 0.043 0.000 1.272 27 K HN 0.554 nan 8.250 nan 0.000 0.439 28 S N 1.070 116.843 115.700 0.121 0.000 2.533 28 S HA 0.009 4.479 4.470 -0.000 0.000 0.282 28 S C 1.305 175.956 174.600 0.084 0.000 1.304 28 S CA -0.620 57.656 58.200 0.126 0.000 1.063 28 S CB 0.472 63.723 63.200 0.085 0.000 0.881 28 S HN 0.614 nan 8.310 nan 0.000 0.493 29 L N 1.643 122.918 121.223 0.086 0.000 2.283 29 L HA -0.198 4.142 4.340 -0.000 0.000 0.217 29 L C 2.039 178.930 176.870 0.034 0.000 1.104 29 L CA 2.112 56.980 54.840 0.047 0.000 0.772 29 L CB -0.718 41.367 42.059 0.044 0.000 0.899 29 L HN 0.985 nan 8.230 nan 0.000 0.439 30 E N -1.057 119.168 120.200 0.042 0.000 2.075 30 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 30 E C 2.073 178.695 176.600 0.037 0.000 0.969 30 E CA 0.612 57.033 56.400 0.034 0.000 0.815 30 E CB -0.141 29.579 29.700 0.034 0.000 0.776 30 E HN 0.641 nan 8.360 nan 0.000 0.457 31 E N 0.172 120.397 120.200 0.041 0.000 2.085 31 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 31 E C 1.892 178.515 176.600 0.039 0.000 0.994 31 E CA 1.025 57.449 56.400 0.041 0.000 0.801 31 E CB -0.092 29.633 29.700 0.042 0.000 0.743 31 E HN 0.324 nan 8.360 nan 0.000 0.453 32 A N 1.346 124.186 122.820 0.033 0.000 1.883 32 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 32 A C 2.124 179.717 177.584 0.015 0.000 1.186 32 A CA 1.709 53.758 52.037 0.020 0.000 0.624 32 A CB -0.520 18.486 19.000 0.009 0.000 0.822 32 A HN 0.188 nan 8.150 nan 0.000 0.444 33 R N -0.664 119.843 120.500 0.012 0.000 2.083 33 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 33 R C 2.057 178.367 176.300 0.016 0.000 1.137 33 R CA 1.613 57.714 56.100 0.001 0.000 0.951 33 R CB -0.528 29.772 30.300 -0.000 0.000 0.851 33 R HN 0.525 nan 8.270 nan 0.000 0.434 34 N N 0.488 119.217 118.700 0.048 0.000 2.104 34 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 34 N C 1.667 177.251 175.510 0.124 0.000 1.024 34 N CA 1.106 54.218 53.050 0.103 0.000 0.853 34 N CB -0.153 38.394 38.487 0.100 0.000 1.008 34 N HN 0.083 nan 8.380 nan 0.000 0.424 35 I N 0.899 121.515 120.570 0.077 0.000 2.036 35 I HA -0.268 3.902 4.170 -0.000 0.000 0.231 35 I C 2.206 178.358 176.117 0.058 0.000 1.044 35 I CA 1.108 62.451 61.300 0.073 0.000 1.315 35 I CB -1.374 36.652 38.000 0.044 0.000 1.051 35 I HN 0.142 nan 8.210 nan 0.000 0.391 36 L N 0.147 121.381 121.223 0.019 0.000 2.054 36 L HA -0.315 4.025 4.340 -0.000 0.000 0.220 36 L C 2.758 179.599 176.870 -0.048 0.000 1.081 36 L CA 1.800 56.634 54.840 -0.010 0.000 0.780 36 L CB -0.786 41.257 42.059 -0.027 0.000 0.893 36 L HN 0.284 nan 8.230 nan 0.000 0.438 37 R N -0.178 120.276 120.500 -0.077 0.000 2.119 37 R HA -0.219 4.121 4.340 -0.000 0.000 0.246 37 R C 1.161 177.202 176.300 -0.430 0.000 1.146 37 R CA 1.865 57.821 56.100 -0.239 0.000 0.962 37 R CB -0.406 29.756 30.300 -0.229 0.000 0.863 37 R HN 0.411 nan 8.270 nan 0.000 0.442 38 Y N -0.767 119.532 120.300 -0.002 0.000 2.720 38 Y HA 0.352 4.902 4.550 -0.000 0.000 0.277 38 Y C -0.424 175.476 175.900 -0.000 0.000 1.144 38 Y CA -0.309 57.791 58.100 -0.001 0.000 1.221 38 Y CB 0.707 39.167 38.460 0.000 0.000 1.163 38 Y HN -0.157 nan 8.280 nan 0.000 0.537 39 T N 0.652 115.248 114.554 0.070 0.000 2.749 39 T HA 0.079 4.429 4.350 -0.000 0.000 0.287 39 T C 0.055 174.770 174.700 0.026 0.000 0.970 39 T CA -0.642 61.490 62.100 0.053 0.000 0.980 39 T CB 0.455 69.344 68.868 0.036 0.000 0.924 39 T HN 0.062 nan 8.240 nan 0.000 0.456 40 N N 4.515 123.234 118.700 0.032 0.000 2.895 40 N HA 0.107 4.847 4.740 -0.000 0.000 0.277 40 N C -0.767 174.747 175.510 0.007 0.000 1.185 40 N CA 0.031 53.091 53.050 0.017 0.000 1.106 40 N CB -0.223 38.280 38.487 0.026 0.000 1.422 40 N HN 0.401 nan 8.380 nan 0.000 0.521 41 K N 1.085 121.483 120.400 -0.004 0.000 2.569 41 K HA 0.097 4.417 4.320 -0.000 0.000 0.259 41 K C 0.433 177.017 176.600 -0.027 0.000 0.932 41 K CA -0.564 55.720 56.287 -0.004 0.000 0.833 41 K CB 1.663 34.170 32.500 0.013 0.000 1.340 41 K HN 0.228 nan 8.250 nan 0.000 0.429 42 R N 1.212 121.690 120.500 -0.037 0.000 2.159 42 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 42 R C 1.590 177.829 176.300 -0.103 0.000 1.131 42 R CA 2.279 58.320 56.100 -0.099 0.000 0.982 42 R CB -0.298 29.969 30.300 -0.055 0.000 0.868 42 R HN 0.853 nan 8.270 nan 0.000 0.453 43 G N 0.031 108.843 108.800 0.019 0.000 2.422 43 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 43 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 43 G C 1.452 176.383 174.900 0.052 0.000 1.146 43 G CA 0.773 45.932 45.100 0.099 0.000 0.769 43 G HN 0.485 nan 8.290 nan 0.000 0.547 44 A N 0.675 123.497 122.820 0.003 0.000 1.859 44 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 44 A C 2.079 179.646 177.584 -0.027 0.000 1.242 44 A CA 2.083 54.114 52.037 -0.009 0.000 0.661 44 A CB -1.284 17.702 19.000 -0.023 0.000 0.842 44 A HN 0.565 nan 8.150 nan 0.000 0.455 45 Y N -0.322 119.837 120.300 -0.236 0.000 1.980 45 Y HA -0.395 4.155 4.550 0.000 0.000 0.249 45 Y C 2.107 177.888 175.900 -0.199 0.000 1.215 45 Y CA 2.804 60.720 58.100 -0.307 0.000 1.075 45 Y CB -0.874 37.246 38.460 -0.567 0.000 0.894 45 Y HN 0.315 nan 8.280 nan 0.000 0.503 46 F N -0.747 119.331 119.950 0.213 0.000 2.065 46 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 46 F C 2.532 178.317 175.800 -0.025 0.000 1.112 46 F CA 1.585 59.636 58.000 0.086 0.000 1.212 46 F CB -1.657 37.429 39.000 0.144 0.000 0.975 46 F HN -0.020 nan 8.300 nan 0.000 0.476 47 V N 0.186 120.198 119.914 0.164 0.000 2.287 47 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 47 V C 2.645 178.732 176.094 -0.011 0.000 1.053 47 V CA 1.818 64.155 62.300 0.061 0.000 1.027 47 V CB -1.468 30.381 31.823 0.043 0.000 0.646 47 V HN 0.396 nan 8.190 nan 0.000 0.447 48 A N -0.043 122.747 122.820 -0.051 0.000 1.869 48 A HA -0.372 3.948 4.320 -0.000 0.000 0.218 48 A C 2.316 179.832 177.584 -0.112 0.000 1.203 48 A CA 2.717 54.699 52.037 -0.092 0.000 0.638 48 A CB -0.707 18.213 19.000 -0.134 0.000 0.831 48 A HN 0.553 nan 8.150 nan 0.000 0.450 49 K N -0.832 119.464 120.400 -0.174 0.000 2.089 49 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 49 K C 1.744 178.298 176.600 -0.076 0.000 1.048 49 K CA 1.837 58.025 56.287 -0.164 0.000 0.926 49 K CB -0.369 31.993 32.500 -0.231 0.000 0.714 49 K HN 0.254 nan 8.250 nan 0.000 0.448 50 V N 1.091 120.981 119.914 -0.039 0.000 3.041 50 V HA -0.081 4.039 4.120 -0.000 0.000 0.260 50 V C 1.755 177.819 176.094 -0.049 0.000 1.105 50 V CA 0.897 63.178 62.300 -0.032 0.000 1.125 50 V CB -0.102 31.713 31.823 -0.013 0.000 0.730 50 V HN 0.398 nan 8.190 nan 0.000 0.479 51 L N -0.520 120.672 121.223 -0.053 0.000 2.071 51 L HA -0.010 4.330 4.340 -0.000 0.000 0.201 51 L C 2.512 179.352 176.870 -0.050 0.000 1.076 51 L CA 1.772 56.579 54.840 -0.055 0.000 0.755 51 L CB -0.271 41.758 42.059 -0.050 0.000 0.915 51 L HN 0.301 nan 8.230 nan 0.000 0.445 52 E N -0.196 119.973 120.200 -0.053 0.000 2.147 52 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 52 E C 2.249 178.825 176.600 -0.039 0.000 1.005 52 E CA 1.721 58.093 56.400 -0.046 0.000 0.810 52 E CB -0.147 29.518 29.700 -0.059 0.000 0.736 52 E HN 0.418 nan 8.360 nan 0.000 0.460 53 S N -1.158 114.517 115.700 -0.042 0.000 2.387 53 S HA -0.029 4.441 4.470 -0.000 0.000 0.226 53 S C 1.989 176.569 174.600 -0.033 0.000 1.026 53 S CA 1.077 59.258 58.200 -0.033 0.000 0.972 53 S CB -0.266 62.915 63.200 -0.033 0.000 0.814 53 S HN 0.369 nan 8.310 nan 0.000 0.477 54 A N 1.513 124.306 122.820 -0.046 0.000 1.898 54 A HA 0.254 4.574 4.320 -0.000 0.000 0.216 54 A C 2.482 180.038 177.584 -0.047 0.000 1.181 54 A CA 1.767 53.770 52.037 -0.057 0.000 0.620 54 A CB -1.447 17.506 19.000 -0.078 0.000 0.819 54 A HN 0.752 nan 8.150 nan 0.000 0.442 55 A N 0.112 122.910 122.820 -0.036 0.000 1.865 55 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 55 A C 2.315 179.894 177.584 -0.008 0.000 1.191 55 A CA 2.014 54.039 52.037 -0.020 0.000 0.623 55 A CB -1.116 17.876 19.000 -0.014 0.000 0.826 55 A HN 1.235 nan 8.150 nan 0.000 0.444 56 A N -1.002 121.814 122.820 -0.008 0.000 2.276 56 A HA -0.023 4.297 4.320 -0.000 0.000 0.205 56 A C 1.428 179.022 177.584 0.017 0.000 1.234 56 A CA 1.225 53.264 52.037 0.003 0.000 0.797 56 A CB -0.804 18.194 19.000 -0.004 0.000 0.769 56 A HN 0.750 nan 8.150 nan 0.000 0.491 57 N N -1.436 117.274 118.700 0.018 0.000 2.557 57 N HA 0.169 4.909 4.740 -0.000 0.000 0.217 57 N C 1.981 177.546 175.510 0.092 0.000 1.062 57 N CA 0.541 53.625 53.050 0.056 0.000 0.863 57 N CB 0.057 38.554 38.487 0.016 0.000 1.390 57 N HN 0.345 nan 8.380 nan 0.000 0.445 58 A N 1.306 124.130 122.820 0.006 0.000 1.849 58 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 58 A C 2.213 179.845 177.584 0.079 0.000 1.202 58 A CA 1.549 53.588 52.037 0.003 0.000 0.629 58 A CB -1.099 17.893 19.000 -0.013 0.000 0.834 58 A HN 0.072 nan 8.150 nan 0.000 0.447 59 V N 0.762 120.706 119.914 0.051 0.000 2.221 59 V HA -0.325 3.795 4.120 -0.000 0.000 0.244 59 V C 2.483 178.611 176.094 0.057 0.000 1.043 59 V CA 2.289 64.617 62.300 0.046 0.000 0.996 59 V CB -1.026 30.814 31.823 0.028 0.000 0.636 59 V HN 0.687 nan 8.190 nan 0.000 0.454 60 N N 0.396 119.126 118.700 0.049 0.000 2.036 60 N HA -0.230 4.510 4.740 -0.000 0.000 0.199 60 N C 1.532 177.064 175.510 0.036 0.000 1.036 60 N CA 2.538 55.611 53.050 0.038 0.000 0.870 60 N CB -0.394 38.112 38.487 0.032 0.000 1.055 60 N HN 0.641 nan 8.380 nan 0.000 0.436 61 N N -1.538 117.213 118.700 0.086 0.000 2.325 61 N HA -0.005 4.735 4.740 -0.000 0.000 0.182 61 N C -0.021 175.361 175.510 -0.214 0.000 1.088 61 N CA 0.186 53.219 53.050 -0.029 0.000 0.879 61 N CB 0.320 38.794 38.487 -0.021 0.000 0.983 61 N HN 0.350 nan 8.380 nan 0.000 0.471 62 H N 0.415 119.483 119.070 -0.004 0.000 2.750 62 H HA 0.055 4.611 4.556 -0.000 0.000 0.252 62 H C -0.854 174.472 175.328 -0.003 0.000 1.176 62 H CA -0.837 55.209 56.048 -0.003 0.000 0.987 62 H CB -0.081 29.680 29.762 -0.001 0.000 1.810 62 H HN 0.153 nan 8.280 nan 0.000 0.630 63 D N 1.050 121.500 120.400 0.083 0.000 3.164 63 D HA -0.269 4.371 4.640 -0.000 0.000 0.200 63 D C 0.385 176.716 176.300 0.051 0.000 1.222 63 D CA 0.587 54.616 54.000 0.048 0.000 0.871 63 D CB -0.538 40.275 40.800 0.021 0.000 0.831 63 D HN 0.511 nan 8.370 nan 0.000 0.389 64 M N 0.080 119.710 119.600 0.049 0.000 2.470 64 M HA 0.109 4.589 4.480 -0.000 0.000 0.262 64 M C 0.238 176.549 176.300 0.018 0.000 1.211 64 M CA -0.440 54.880 55.300 0.033 0.000 1.125 64 M CB 0.647 33.269 32.600 0.036 0.000 1.480 64 M HN 0.301 nan 8.290 nan 0.000 0.541 65 L N 1.855 123.090 121.223 0.020 0.000 1.989 65 L HA -0.148 4.192 4.340 -0.000 0.000 0.641 65 L C 0.866 177.748 176.870 0.020 0.000 1.008 65 L CA 0.424 55.273 54.840 0.015 0.000 1.343 65 L CB -0.699 41.363 42.059 0.006 0.000 2.115 65 L HN 0.500 nan 8.230 nan 0.000 1.011 66 E N 1.681 121.893 120.200 0.021 0.000 2.197 66 E HA -0.288 4.062 4.350 -0.000 0.000 0.205 66 E C 0.902 177.520 176.600 0.030 0.000 1.029 66 E CA 2.199 58.613 56.400 0.023 0.000 0.828 66 E CB 0.126 29.837 29.700 0.018 0.000 0.737 66 E HN 0.824 nan 8.360 nan 0.000 0.464 67 D N -0.757 119.659 120.400 0.028 0.000 2.350 67 D HA -0.095 4.545 4.640 -0.000 0.000 0.216 67 D C 1.229 177.557 176.300 0.047 0.000 0.968 67 D CA 0.752 54.773 54.000 0.035 0.000 0.894 67 D CB 0.068 40.887 40.800 0.032 0.000 0.909 67 D HN 0.334 nan 8.370 nan 0.000 0.520 68 R N -0.251 120.273 120.500 0.039 0.000 2.476 68 R HA 0.263 4.603 4.340 -0.000 0.000 0.276 68 R C 0.537 176.869 176.300 0.053 0.000 0.941 68 R CA -0.222 55.900 56.100 0.035 0.000 1.088 68 R CB 0.835 31.119 30.300 -0.026 0.000 1.216 68 R HN 0.016 nan 8.270 nan 0.000 0.533 69 L N 2.325 123.598 121.223 0.082 0.000 2.416 69 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 69 L C -0.095 176.916 176.870 0.234 0.000 1.161 69 L CA -0.144 54.781 54.840 0.142 0.000 0.845 69 L CB 0.110 42.217 42.059 0.079 0.000 1.119 69 L HN 0.162 nan 8.230 nan 0.000 0.464 70 Y N -0.122 120.177 120.300 -0.001 0.000 2.625 70 Y HA 0.587 5.137 4.550 -0.000 0.000 0.338 70 Y C -0.862 175.033 175.900 -0.009 0.000 1.123 70 Y CA -1.608 56.493 58.100 0.003 0.000 1.046 70 Y CB 1.381 39.851 38.460 0.016 0.000 1.299 70 Y HN 0.033 nan 8.280 nan 0.000 0.464 71 V N 3.793 123.519 119.914 -0.314 0.000 2.352 71 V HA 0.060 4.180 4.120 -0.000 0.000 0.253 71 V C 1.147 176.824 176.094 -0.696 0.000 1.083 71 V CA 0.014 62.079 62.300 -0.392 0.000 0.993 71 V CB 0.293 32.002 31.823 -0.192 0.000 1.111 71 V HN 0.922 nan 8.190 nan 0.000 0.490 72 K N 3.659 123.569 120.400 -0.817 0.000 2.057 72 K HA 0.076 4.396 4.320 -0.000 0.000 0.207 72 K C 0.694 177.120 176.600 -0.289 0.000 1.049 72 K CA 1.462 57.347 56.287 -0.670 0.000 0.931 72 K CB 0.149 32.446 32.500 -0.338 0.000 0.714 72 K HN 0.789 nan 8.250 nan 0.000 0.440 73 A N -0.927 121.765 122.820 -0.213 0.000 2.608 73 A HA 0.715 5.035 4.320 -0.000 0.000 0.292 73 A C -1.779 175.714 177.584 -0.151 0.000 1.066 73 A CA -0.420 51.556 52.037 -0.102 0.000 0.676 73 A CB 1.630 20.630 19.000 0.000 0.000 1.277 73 A HN 0.234 nan 8.150 nan 0.000 0.413 74 A N 0.111 122.863 122.820 -0.113 0.000 2.605 74 A HA 0.952 5.272 4.320 -0.000 0.000 0.294 74 A C -1.270 176.259 177.584 -0.092 0.000 1.062 74 A CA -0.041 51.848 52.037 -0.247 0.000 0.682 74 A CB 0.954 19.858 19.000 -0.159 0.000 1.278 74 A HN 2.360 nan 8.150 nan 0.000 0.410 75 Y N -2.024 118.274 120.300 -0.002 0.000 2.638 75 Y HA 0.636 5.186 4.550 -0.000 0.000 0.334 75 Y C -1.318 174.596 175.900 0.022 0.000 1.182 75 Y CA -1.218 56.887 58.100 0.008 0.000 1.102 75 Y CB 0.979 39.443 38.460 0.006 0.000 1.343 75 Y HN 1.310 nan 8.280 nan 0.000 0.463 76 V N 2.630 122.699 119.914 0.259 0.000 2.540 76 V HA 0.612 4.732 4.120 -0.000 0.000 0.302 76 V C -1.343 174.856 176.094 0.175 0.000 1.035 76 V CA -0.221 62.195 62.300 0.193 0.000 0.873 76 V CB 1.661 33.547 31.823 0.104 0.000 0.992 76 V HN 0.903 nan 8.190 nan 0.000 0.428 77 D N 3.789 124.295 120.400 0.177 0.000 2.272 77 D HA 0.349 4.989 4.640 -0.000 0.000 0.247 77 D C -0.733 175.546 176.300 -0.036 0.000 0.990 77 D CA -0.254 53.800 54.000 0.090 0.000 0.931 77 D CB 2.392 43.281 40.800 0.148 0.000 1.195 77 D HN 0.820 nan 8.370 nan 0.000 0.477 78 E N -0.092 120.054 120.200 -0.090 0.000 2.259 78 E HA 0.491 4.841 4.350 -0.000 0.000 0.281 78 E C -0.224 176.179 176.600 -0.328 0.000 1.027 78 E CA -0.512 55.781 56.400 -0.178 0.000 0.838 78 E CB 0.925 30.561 29.700 -0.105 0.000 1.066 78 E HN 0.470 nan 8.360 nan 0.000 0.401 79 G N 3.644 112.140 108.800 -0.507 0.000 2.705 79 G HA2 0.464 4.424 3.960 -0.000 0.000 0.299 79 G HA3 0.464 4.424 3.960 -0.000 0.000 0.299 79 G C -2.372 172.338 174.900 -0.318 0.000 1.315 79 G CA -1.503 43.246 45.100 -0.585 0.000 1.045 79 G HN 0.612 nan 8.290 nan 0.000 0.517 80 P HA 0.264 nan 4.420 nan 0.000 0.266 80 P C -0.280 176.900 177.300 -0.201 0.000 1.193 80 P CA 0.173 63.147 63.100 -0.211 0.000 0.770 80 P CB 0.900 32.467 31.700 -0.221 0.000 0.836 81 A N 3.175 125.914 122.820 -0.135 0.000 2.304 81 A HA 0.448 4.768 4.320 -0.000 0.000 0.301 81 A C -0.362 177.170 177.584 -0.087 0.000 1.132 81 A CA -0.563 51.411 52.037 -0.105 0.000 0.819 81 A CB 0.077 19.030 19.000 -0.077 0.000 1.094 81 A HN 0.463 nan 8.150 nan 0.000 0.492 82 L N 2.564 123.744 121.223 -0.071 0.000 2.270 82 L HA 0.254 4.594 4.340 -0.000 0.000 0.286 82 L C 0.288 177.136 176.870 -0.037 0.000 1.059 82 L CA 0.402 55.211 54.840 -0.052 0.000 0.839 82 L CB 0.622 42.656 42.059 -0.043 0.000 1.221 82 L HN 0.591 nan 8.230 nan 0.000 0.431 83 K N 4.977 125.358 120.400 -0.033 0.000 2.297 83 K HA 0.441 4.761 4.320 -0.000 0.000 0.286 83 K C -0.320 176.270 176.600 -0.018 0.000 1.053 83 K CA -0.632 55.640 56.287 -0.025 0.000 0.940 83 K CB 1.004 33.490 32.500 -0.023 0.000 1.019 83 K HN 0.312 nan 8.250 nan 0.000 0.475 84 R N 1.533 122.024 120.500 -0.015 0.000 2.750 84 R HA 0.363 4.703 4.340 -0.000 0.000 0.281 84 R C -0.785 175.510 176.300 -0.009 0.000 0.972 84 R CA -1.059 55.034 56.100 -0.011 0.000 0.912 84 R CB 1.665 31.959 30.300 -0.010 0.000 1.187 84 R HN 0.260 nan 8.270 nan 0.000 0.464 85 V N 3.727 123.637 119.914 -0.007 0.000 2.368 85 V HA 0.188 4.308 4.120 -0.000 0.000 0.266 85 V C -0.251 175.840 176.094 -0.005 0.000 1.045 85 V CA -0.666 61.631 62.300 -0.006 0.000 0.899 85 V CB 1.129 32.949 31.823 -0.005 0.000 1.006 85 V HN 0.425 nan 8.190 nan 0.000 0.470 86 L N 10.029 131.249 121.223 -0.005 0.000 2.264 86 L HA 0.617 4.957 4.340 -0.000 0.000 0.287 86 L C -2.226 174.642 176.870 -0.004 0.000 1.039 86 L CA -2.058 52.779 54.840 -0.004 0.000 0.829 86 L CB 1.309 43.365 42.059 -0.004 0.000 1.211 86 L HN 0.358 nan 8.230 nan 0.000 0.427 87 P HA 0.196 nan 4.420 nan 0.000 0.271 87 P C -0.843 176.456 177.300 -0.003 0.000 1.220 87 P CA -0.151 62.948 63.100 -0.003 0.000 0.768 87 P CB 0.988 32.686 31.700 -0.002 0.000 0.848 88 R N 1.938 122.437 120.500 -0.003 0.000 2.893 88 R HA 0.683 5.023 4.340 -0.000 0.000 0.245 88 R C 0.138 176.437 176.300 -0.002 0.000 1.192 88 R CA -1.206 54.892 56.100 -0.002 0.000 1.077 88 R CB 0.493 30.791 30.300 -0.003 0.000 1.253 88 R HN 0.508 nan 8.270 nan 0.000 0.505 89 A N 0.974 123.792 122.820 -0.002 0.000 2.445 89 A HA 0.236 4.556 4.320 -0.000 0.000 0.242 89 A C 0.218 177.801 177.584 -0.002 0.000 1.075 89 A CA 0.065 52.101 52.037 -0.002 0.000 0.777 89 A CB 0.083 19.082 19.000 -0.001 0.000 1.013 89 A HN 0.685 nan 8.150 nan 0.000 0.493 90 R N 0.446 120.945 120.500 -0.002 0.000 3.654 90 R HA -0.185 4.155 4.340 -0.000 0.000 0.302 90 R C 0.935 177.234 176.300 -0.002 0.000 1.166 90 R CA 0.974 57.073 56.100 -0.001 0.000 0.810 90 R CB -2.307 27.992 30.300 -0.002 0.000 1.323 90 R HN 2.526 nan 8.270 nan 0.000 0.478 91 G N 0.313 109.112 108.800 -0.002 0.000 2.225 91 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.267 91 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.267 91 G C 1.045 175.944 174.900 -0.002 0.000 1.024 91 G CA 0.941 46.040 45.100 -0.002 0.000 0.784 91 G HN 0.511 nan 8.290 nan 0.000 0.507 92 R N 0.535 121.033 120.500 -0.002 0.000 2.055 92 R HA 0.388 4.728 4.340 -0.000 0.000 0.228 92 R C 1.625 177.923 176.300 -0.003 0.000 1.143 92 R CA 1.052 57.151 56.100 -0.003 0.000 0.945 92 R CB -0.335 29.963 30.300 -0.003 0.000 0.841 92 R HN 1.790 nan 8.270 nan 0.000 0.429 93 A N 2.198 125.016 122.820 -0.003 0.000 1.745 93 A HA -0.132 4.188 4.320 -0.000 0.000 0.374 93 A C -1.040 176.542 177.584 -0.004 0.000 0.861 93 A CA 0.325 52.360 52.037 -0.004 0.000 0.509 93 A CB -0.825 18.173 19.000 -0.003 0.000 2.176 93 A HN 0.350 nan 8.150 nan 0.000 0.304 94 D N 0.434 120.831 120.400 -0.005 0.000 2.384 94 D HA 0.752 5.392 4.640 -0.000 0.000 0.250 94 D C 0.682 176.978 176.300 -0.007 0.000 1.029 94 D CA 0.360 54.356 54.000 -0.006 0.000 0.990 94 D CB 1.322 42.118 40.800 -0.005 0.000 1.175 94 D HN 1.096 nan 8.370 nan 0.000 0.532 95 I N -0.975 119.590 120.570 -0.008 0.000 2.390 95 I HA 0.481 4.651 4.170 -0.000 0.000 0.283 95 I C -0.489 175.621 176.117 -0.011 0.000 1.016 95 I CA -0.695 60.600 61.300 -0.010 0.000 1.151 95 I CB 1.161 39.154 38.000 -0.011 0.000 1.293 95 I HN 0.115 nan 8.210 nan 0.000 0.458 96 I N 6.213 126.776 120.570 -0.011 0.000 2.519 96 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 96 I C 0.057 176.165 176.117 -0.016 0.000 1.047 96 I CA -0.440 60.853 61.300 -0.012 0.000 1.381 96 I CB 0.840 38.834 38.000 -0.009 0.000 1.417 96 I HN 0.622 nan 8.210 nan 0.000 0.540 97 K N 7.639 128.028 120.400 -0.018 0.000 2.354 97 K HA 0.262 4.582 4.320 -0.000 0.000 0.257 97 K C -0.934 175.650 176.600 -0.027 0.000 1.062 97 K CA -0.840 55.432 56.287 -0.025 0.000 0.971 97 K CB 0.753 33.236 32.500 -0.029 0.000 1.305 97 K HN 0.330 nan 8.250 nan 0.000 0.449 98 K N 3.944 124.328 120.400 -0.027 0.000 2.294 98 K HA 0.089 4.409 4.320 -0.000 0.000 0.288 98 K C 0.580 177.154 176.600 -0.043 0.000 1.072 98 K CA 0.002 56.273 56.287 -0.027 0.000 0.960 98 K CB 0.245 32.732 32.500 -0.023 0.000 1.043 98 K HN 0.291 nan 8.250 nan 0.000 0.455 99 R N 0.946 121.421 120.500 -0.043 0.000 2.822 99 R HA 0.207 4.547 4.340 -0.000 0.000 0.277 99 R C 0.403 176.654 176.300 -0.082 0.000 1.102 99 R CA 0.015 56.077 56.100 -0.063 0.000 1.207 99 R CB 0.315 30.584 30.300 -0.052 0.000 1.139 99 R HN 0.340 nan 8.270 nan 0.000 0.557 100 T N 0.022 114.504 114.554 -0.120 0.000 2.912 100 T HA 0.343 4.693 4.350 -0.000 0.000 0.299 100 T C -0.890 173.699 174.700 -0.184 0.000 1.052 100 T CA -0.361 61.648 62.100 -0.153 0.000 0.996 100 T CB 1.705 70.446 68.868 -0.212 0.000 1.070 100 T HN 0.431 nan 8.240 nan 0.000 0.465 101 S N 1.324 116.941 115.700 -0.138 0.000 2.568 101 S HA 0.521 4.991 4.470 -0.000 0.000 0.302 101 S C -1.096 173.516 174.600 0.021 0.000 1.082 101 S CA -0.702 57.438 58.200 -0.100 0.000 1.009 101 S CB 0.894 64.077 63.200 -0.029 0.000 1.069 101 S HN 0.732 nan 8.310 nan 0.000 0.500 102 H N 1.224 120.313 119.070 0.033 0.000 2.675 102 H HA 0.370 4.926 4.556 0.000 0.000 0.258 102 H C -0.758 174.604 175.328 0.056 0.000 1.271 102 H CA -0.497 55.586 56.048 0.058 0.000 1.462 102 H CB 0.371 30.185 29.762 0.086 0.000 1.467 102 H HN 0.395 nan 8.280 nan 0.000 0.501 103 I N 2.774 123.425 120.570 0.135 0.000 2.396 103 I HA 0.121 4.291 4.170 -0.000 0.000 0.289 103 I C 0.264 176.372 176.117 -0.016 0.000 1.056 103 I CA 0.140 61.476 61.300 0.059 0.000 1.365 103 I CB 0.889 38.918 38.000 0.049 0.000 1.407 103 I HN 0.385 nan 8.210 nan 0.000 0.509 104 T N 6.008 120.482 114.554 -0.132 0.000 2.856 104 T HA 0.641 4.991 4.350 -0.000 0.000 0.283 104 T C -0.292 174.177 174.700 -0.386 0.000 1.008 104 T CA -0.520 61.399 62.100 -0.302 0.000 0.997 104 T CB 2.115 70.639 68.868 -0.573 0.000 0.992 104 T HN 0.301 nan 8.240 nan 0.000 0.454 105 V N 4.072 123.818 119.914 -0.280 0.000 2.760 105 V HA 0.651 4.771 4.120 -0.000 0.000 0.309 105 V C -0.566 175.401 176.094 -0.211 0.000 1.077 105 V CA -1.098 61.060 62.300 -0.237 0.000 0.910 105 V CB 1.660 33.394 31.823 -0.148 0.000 1.008 105 V HN 0.922 nan 8.190 nan 0.000 0.424 106 I N 2.090 122.535 120.570 -0.209 0.000 2.512 106 I HA 0.670 4.840 4.170 -0.000 0.000 0.287 106 I C -1.598 174.414 176.117 -0.175 0.000 1.069 106 I CA -0.771 60.428 61.300 -0.168 0.000 1.056 106 I CB 1.829 39.746 38.000 -0.139 0.000 1.229 106 I HN 0.277 nan 8.210 nan 0.000 0.429 107 L N 5.351 126.489 121.223 -0.142 0.000 2.343 107 L HA 0.913 5.253 4.340 -0.000 0.000 0.275 107 L C 0.710 177.552 176.870 -0.046 0.000 1.056 107 L CA -0.132 54.638 54.840 -0.117 0.000 0.804 107 L CB 1.269 43.291 42.059 -0.061 0.000 1.203 107 L HN 0.922 nan 8.230 nan 0.000 0.440 108 G N 0.882 109.729 108.800 0.078 0.000 2.949 108 G HA2 0.644 4.604 3.960 -0.000 0.000 0.285 108 G HA3 0.644 4.604 3.960 -0.000 0.000 0.285 108 G C -1.225 173.880 174.900 0.341 0.000 1.395 108 G CA -0.453 44.791 45.100 0.241 0.000 0.901 108 G HN 0.466 nan 8.290 nan 0.000 0.519 109 E N -0.023 120.276 120.200 0.164 0.000 2.191 109 E HA 0.384 4.734 4.350 -0.000 0.000 0.274 109 E C -0.567 175.920 176.600 -0.189 0.000 0.948 109 E CA -0.745 55.654 56.400 -0.002 0.000 0.802 109 E CB 2.306 31.977 29.700 -0.048 0.000 1.137 109 E HN 0.228 nan 8.360 nan 0.000 0.397 110 K N 2.317 122.542 120.400 -0.291 0.000 2.120 110 K HA 0.046 4.366 4.320 -0.000 0.000 0.245 110 K C 0.493 176.945 176.600 -0.247 0.000 1.024 110 K CA 0.070 56.171 56.287 -0.309 0.000 0.906 110 K CB 0.251 32.686 32.500 -0.109 0.000 1.051 110 K HN 0.666 nan 8.250 nan 0.000 0.491 111 H N -1.498 117.470 119.070 -0.170 0.000 1.453 111 H HA -0.271 4.285 4.556 -0.000 0.000 0.092 111 H C 0.484 175.773 175.328 -0.064 0.000 2.876 111 H CA 1.171 57.162 56.048 -0.096 0.000 1.899 111 H CB -1.305 28.411 29.762 -0.076 0.000 2.255 111 H HN 0.638 nan 8.280 nan 0.000 0.960 112 G N -0.730 108.044 108.800 -0.044 0.000 3.508 112 G HA2 0.570 4.530 3.960 -0.000 0.000 0.172 112 G HA3 0.570 4.530 3.960 -0.000 0.000 0.172 112 G C -0.027 174.869 174.900 -0.008 0.000 1.231 112 G CA 0.606 45.651 45.100 -0.092 0.000 1.218 112 G HN 0.958 nan 8.290 nan 0.000 0.709 113 K N 0.000 120.411 120.400 0.018 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.304 56.287 0.029 0.000 0.838 113 K CB 0.000 32.506 32.500 0.011 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543