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 3kiw_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 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 E N 3.131 123.272 120.200 -0.098 0.000 2.335 2 E HA 0.838 5.188 4.350 -0.000 0.000 0.280 2 E C -1.738 174.705 176.600 -0.262 0.000 0.918 2 E CA -1.195 55.128 56.400 -0.128 0.000 0.765 2 E CB 1.814 31.463 29.700 -0.085 0.000 1.218 2 E HN 0.858 nan 8.360 nan 0.000 0.425 3 A N 2.883 125.551 122.820 -0.253 0.000 2.301 3 A HA 0.519 4.839 4.320 -0.000 0.000 0.312 3 A C -0.458 177.022 177.584 -0.175 0.000 1.182 3 A CA -0.699 51.153 52.037 -0.308 0.000 0.826 3 A CB 1.159 20.030 19.000 -0.215 0.000 1.134 3 A HN 0.581 nan 8.150 nan 0.000 0.501 4 K N 1.492 121.810 120.400 -0.136 0.000 2.156 4 K HA 0.712 5.032 4.320 -0.000 0.000 0.250 4 K C 0.339 176.908 176.600 -0.052 0.000 0.955 4 K CA -0.060 56.176 56.287 -0.085 0.000 0.855 4 K CB 1.750 34.216 32.500 -0.056 0.000 1.101 4 K HN 0.742 nan 8.250 nan 0.000 0.434 5 A N 2.969 125.760 122.820 -0.047 0.000 3.110 5 A HA 0.541 4.861 4.320 -0.000 0.000 0.206 5 A C -0.267 177.312 177.584 -0.009 0.000 2.150 5 A CA -0.247 51.774 52.037 -0.027 0.000 1.708 5 A CB -0.139 18.841 19.000 -0.033 0.000 1.207 5 A HN 0.793 nan 8.150 nan 0.000 0.367 6 I N -1.582 118.991 120.570 0.006 0.000 7.371 6 I HA -0.085 4.085 4.170 -0.000 0.000 0.126 6 I C -0.371 175.751 176.117 0.008 0.000 1.839 6 I CA 0.354 61.666 61.300 0.021 0.000 2.037 6 I CB -0.880 37.126 38.000 0.010 0.000 3.641 6 I HN 0.807 nan 8.210 nan 0.000 0.169 7 A N 8.025 130.863 122.820 0.030 0.000 2.644 7 A HA 0.621 4.941 4.320 -0.000 0.000 0.343 7 A C 0.322 177.939 177.584 0.055 0.000 1.324 7 A CA -0.585 51.468 52.037 0.025 0.000 0.846 7 A CB 0.482 19.503 19.000 0.034 0.000 1.128 7 A HN 0.584 nan 8.150 nan 0.000 0.484 8 R N 0.511 121.011 120.500 0.000 0.000 2.679 8 R HA 0.192 4.532 4.340 -0.000 0.000 0.269 8 R C -0.641 175.835 176.300 0.292 0.000 1.076 8 R CA -0.232 55.877 56.100 0.015 0.000 1.160 8 R CB 0.112 30.271 30.300 -0.235 0.000 1.054 8 R HN 0.631 nan 8.270 nan 0.000 0.507 9 Y N -0.560 119.952 120.300 0.354 0.000 3.037 9 Y HA -0.257 4.293 4.550 -0.000 0.000 0.204 9 Y C 1.104 177.023 175.900 0.031 0.000 1.275 9 Y CA 0.061 58.263 58.100 0.171 0.000 1.066 9 Y CB -2.094 36.418 38.460 0.087 0.000 1.305 9 Y HN 0.419 nan 8.280 nan 0.000 0.499 10 V N 0.139 120.123 119.914 0.116 0.000 2.275 10 V HA -0.005 4.115 4.120 -0.000 0.000 0.215 10 V C 1.608 177.623 176.094 -0.131 0.000 1.008 10 V CA 1.558 63.803 62.300 -0.092 0.000 1.036 10 V CB -0.057 31.642 31.823 -0.206 0.000 0.663 10 V HN 0.544 nan 8.190 nan 0.000 0.468 11 R N -0.088 120.316 120.500 -0.159 0.000 2.041 11 R HA 0.142 4.482 4.340 -0.000 0.000 0.181 11 R C -1.436 174.815 176.300 -0.082 0.000 0.874 11 R CA 0.156 56.192 56.100 -0.107 0.000 0.730 11 R CB -0.781 29.473 30.300 -0.077 0.000 1.487 11 R HN 0.554 nan 8.270 nan 0.000 0.287 12 I N -0.390 120.148 120.570 -0.054 0.000 2.842 12 I HA 0.273 4.443 4.170 -0.000 0.000 0.296 12 I C -0.948 175.170 176.117 0.001 0.000 1.538 12 I CA -0.388 60.922 61.300 0.017 0.000 0.994 12 I CB 2.252 40.308 38.000 0.092 0.000 1.372 12 I HN 0.221 nan 8.210 nan 0.000 0.478 13 S N 6.321 122.031 115.700 0.016 0.000 2.488 13 S HA 0.332 4.802 4.470 -0.000 0.000 0.278 13 S C -1.801 172.804 174.600 0.009 0.000 1.259 13 S CA -0.913 57.287 58.200 0.000 0.000 1.061 13 S CB 1.047 64.249 63.200 0.004 0.000 0.910 13 S HN 0.492 nan 8.310 nan 0.000 0.491 14 P HA -0.195 nan 4.420 nan 0.000 0.216 14 P C 1.491 178.803 177.300 0.019 0.000 1.167 14 P CA 1.207 64.308 63.100 0.002 0.000 0.914 14 P CB 0.018 31.703 31.700 -0.025 0.000 0.793 15 R N -0.071 120.435 120.500 0.009 0.000 2.276 15 R HA -0.198 4.142 4.340 -0.000 0.000 0.243 15 R C 1.784 178.099 176.300 0.026 0.000 1.161 15 R CA 1.550 57.659 56.100 0.015 0.000 1.007 15 R CB -0.129 30.175 30.300 0.007 0.000 0.867 15 R HN 0.219 nan 8.270 nan 0.000 0.472 16 K N -0.825 119.596 120.400 0.034 0.000 2.078 16 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 16 K C 2.022 178.659 176.600 0.061 0.000 1.043 16 K CA 0.931 57.245 56.287 0.046 0.000 0.960 16 K CB -0.021 32.510 32.500 0.052 0.000 0.761 16 K HN -0.053 nan 8.250 nan 0.000 0.448 17 V N 2.044 122.005 119.914 0.077 0.000 2.252 17 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 17 V C 2.246 178.386 176.094 0.076 0.000 1.056 17 V CA 1.788 64.147 62.300 0.098 0.000 1.022 17 V CB -0.539 31.351 31.823 0.113 0.000 0.641 17 V HN 0.312 nan 8.190 nan 0.000 0.445 18 R N -0.822 119.717 120.500 0.064 0.000 2.159 18 R HA -0.292 4.048 4.340 -0.000 0.000 0.249 18 R C 2.163 178.492 176.300 0.048 0.000 1.136 18 R CA 2.127 58.261 56.100 0.057 0.000 0.951 18 R CB -0.868 29.460 30.300 0.047 0.000 0.876 18 R HN 0.326 nan 8.270 nan 0.000 0.440 19 L N 0.089 121.338 121.223 0.043 0.000 2.085 19 L HA -0.271 4.069 4.340 -0.000 0.000 0.218 19 L C 2.492 179.384 176.870 0.037 0.000 1.080 19 L CA 2.022 56.884 54.840 0.037 0.000 0.776 19 L CB -0.793 41.287 42.059 0.036 0.000 0.891 19 L HN 0.283 nan 8.230 nan 0.000 0.437 20 V N -4.393 115.548 119.914 0.044 0.000 2.500 20 V HA -0.050 4.070 4.120 -0.000 0.000 0.243 20 V C 2.187 178.301 176.094 0.034 0.000 1.039 20 V CA 1.103 63.426 62.300 0.039 0.000 1.053 20 V CB -0.342 31.507 31.823 0.044 0.000 0.695 20 V HN 0.119 nan 8.190 nan 0.000 0.463 21 V N 1.671 121.610 119.914 0.042 0.000 2.380 21 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 21 V C 2.572 178.678 176.094 0.020 0.000 1.063 21 V CA 2.707 65.026 62.300 0.032 0.000 1.055 21 V CB -1.031 30.821 31.823 0.048 0.000 0.657 21 V HN 0.597 nan 8.190 nan 0.000 0.455 22 D N -0.379 120.037 120.400 0.027 0.000 2.144 22 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 22 D C 1.928 178.237 176.300 0.015 0.000 0.984 22 D CA 0.874 54.887 54.000 0.021 0.000 0.834 22 D CB -0.268 40.547 40.800 0.026 0.000 0.955 22 D HN 0.271 nan 8.370 nan 0.000 0.465 23 L N 0.754 121.988 121.223 0.018 0.000 2.261 23 L HA -0.092 4.248 4.340 -0.000 0.000 0.216 23 L C 1.962 178.839 176.870 0.012 0.000 1.114 23 L CA 1.246 56.097 54.840 0.018 0.000 0.777 23 L CB -0.369 41.704 42.059 0.023 0.000 0.910 23 L HN 0.221 nan 8.230 nan 0.000 0.440 24 I N -4.533 116.039 120.570 0.003 0.000 4.147 24 I HA 0.217 4.387 4.170 -0.000 0.000 0.329 24 I C 0.974 177.075 176.117 -0.027 0.000 1.424 24 I CA -0.575 60.721 61.300 -0.007 0.000 1.127 24 I CB -0.063 37.930 38.000 -0.012 0.000 1.128 24 I HN -0.097 nan 8.210 nan 0.000 0.417 25 R N 2.656 123.139 120.500 -0.029 0.000 2.570 25 R HA 0.287 4.627 4.340 -0.000 0.000 0.277 25 R C 0.765 177.038 176.300 -0.046 0.000 1.039 25 R CA 1.233 57.300 56.100 -0.055 0.000 1.065 25 R CB 0.252 30.529 30.300 -0.038 0.000 0.964 25 R HN 0.554 nan 8.270 nan 0.000 0.428 26 G N 4.173 112.918 108.800 -0.091 0.000 2.342 26 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.267 26 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.267 26 G C -0.924 174.000 174.900 0.039 0.000 0.922 26 G CA 0.132 45.210 45.100 -0.037 0.000 1.342 26 G HN 0.480 nan 8.290 nan 0.000 0.430 27 K N 0.268 120.697 120.400 0.048 0.000 2.557 27 K HA 0.462 4.782 4.320 -0.000 0.000 0.261 27 K C 0.295 176.966 176.600 0.119 0.000 0.932 27 K CA -0.282 56.053 56.287 0.079 0.000 0.829 27 K CB 1.646 34.166 32.500 0.033 0.000 1.358 27 K HN 0.922 nan 8.250 nan 0.000 0.430 28 S N 1.640 117.413 115.700 0.122 0.000 2.544 28 S HA -0.029 4.441 4.470 -0.000 0.000 0.290 28 S C 1.413 176.061 174.600 0.079 0.000 1.276 28 S CA -0.467 57.805 58.200 0.120 0.000 1.075 28 S CB 0.342 63.587 63.200 0.075 0.000 0.849 28 S HN 0.643 nan 8.310 nan 0.000 0.494 29 L N 2.230 123.502 121.223 0.083 0.000 2.230 29 L HA -0.203 4.137 4.340 -0.000 0.000 0.217 29 L C 2.156 179.041 176.870 0.024 0.000 1.090 29 L CA 2.488 57.353 54.840 0.042 0.000 0.771 29 L CB -0.766 41.317 42.059 0.039 0.000 0.892 29 L HN 1.005 nan 8.230 nan 0.000 0.438 30 E N -1.101 119.117 120.200 0.030 0.000 2.127 30 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 30 E C 2.079 178.692 176.600 0.022 0.000 0.964 30 E CA 0.611 57.023 56.400 0.020 0.000 0.832 30 E CB -0.137 29.576 29.700 0.021 0.000 0.790 30 E HN 0.690 nan 8.360 nan 0.000 0.465 31 E N 0.335 120.553 120.200 0.031 0.000 2.085 31 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 31 E C 1.841 178.458 176.600 0.027 0.000 0.994 31 E CA 1.177 57.597 56.400 0.032 0.000 0.801 31 E CB -0.097 29.625 29.700 0.038 0.000 0.743 31 E HN 0.309 nan 8.360 nan 0.000 0.453 32 A N 1.324 124.157 122.820 0.021 0.000 1.855 32 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 32 A C 2.194 179.775 177.584 -0.004 0.000 1.191 32 A CA 1.442 53.484 52.037 0.009 0.000 0.613 32 A CB -0.498 18.503 19.000 0.001 0.000 0.829 32 A HN 0.187 nan 8.150 nan 0.000 0.442 33 R N -0.418 120.076 120.500 -0.011 0.000 2.103 33 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 33 R C 2.007 178.282 176.300 -0.040 0.000 1.142 33 R CA 1.808 57.889 56.100 -0.031 0.000 0.960 33 R CB -0.495 29.786 30.300 -0.031 0.000 0.858 33 R HN 0.556 nan 8.270 nan 0.000 0.439 34 N N 0.216 118.908 118.700 -0.013 0.000 2.120 34 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 34 N C 1.633 177.163 175.510 0.033 0.000 1.024 34 N CA 1.011 54.066 53.050 0.008 0.000 0.852 34 N CB -0.112 38.405 38.487 0.049 0.000 1.003 34 N HN 0.064 nan 8.380 nan 0.000 0.424 35 I N 0.982 121.572 120.570 0.034 0.000 2.036 35 I HA -0.241 3.929 4.170 -0.000 0.000 0.231 35 I C 2.195 178.330 176.117 0.029 0.000 1.044 35 I CA 1.056 62.385 61.300 0.048 0.000 1.315 35 I CB -1.348 36.672 38.000 0.033 0.000 1.051 35 I HN 0.146 nan 8.210 nan 0.000 0.391 36 L N 0.133 121.356 121.223 0.000 0.000 2.030 36 L HA -0.342 3.998 4.340 -0.000 0.000 0.222 36 L C 2.745 179.584 176.870 -0.051 0.000 1.082 36 L CA 1.990 56.819 54.840 -0.018 0.000 0.785 36 L CB -0.782 41.256 42.059 -0.034 0.000 0.895 36 L HN 0.285 nan 8.230 nan 0.000 0.439 37 R N -0.130 120.305 120.500 -0.109 0.000 2.133 37 R HA -0.245 4.095 4.340 -0.000 0.000 0.245 37 R C 1.332 177.434 176.300 -0.330 0.000 1.137 37 R CA 2.032 57.974 56.100 -0.263 0.000 0.947 37 R CB -0.557 29.517 30.300 -0.376 0.000 0.865 37 R HN 0.384 nan 8.270 nan 0.000 0.437 38 Y N -0.396 119.905 120.300 0.001 0.000 2.708 38 Y HA 0.336 4.886 4.550 -0.000 0.000 0.287 38 Y C -0.372 175.530 175.900 0.003 0.000 1.145 38 Y CA -0.309 57.792 58.100 0.002 0.000 1.249 38 Y CB 0.370 38.831 38.460 0.002 0.000 1.152 38 Y HN -0.109 nan 8.280 nan 0.000 0.532 39 T N 0.794 115.415 114.554 0.112 0.000 2.753 39 T HA 0.047 4.397 4.350 -0.000 0.000 0.297 39 T C 0.133 174.867 174.700 0.057 0.000 0.981 39 T CA -0.667 61.479 62.100 0.077 0.000 0.956 39 T CB 0.187 69.085 68.868 0.049 0.000 0.936 39 T HN 0.085 nan 8.240 nan 0.000 0.463 40 N N 4.941 123.676 118.700 0.058 0.000 2.454 40 N HA 0.043 4.783 4.740 -0.000 0.000 0.285 40 N C -0.577 174.949 175.510 0.027 0.000 1.233 40 N CA 0.346 53.420 53.050 0.041 0.000 1.036 40 N CB -0.259 38.251 38.487 0.039 0.000 1.423 40 N HN 0.453 nan 8.380 nan 0.000 0.495 41 K N 1.724 122.135 120.400 0.019 0.000 2.598 41 K HA 0.078 4.398 4.320 -0.000 0.000 0.271 41 K C 0.451 177.051 176.600 0.000 0.000 0.947 41 K CA -0.595 55.702 56.287 0.017 0.000 0.854 41 K CB 1.365 33.883 32.500 0.030 0.000 1.401 41 K HN 0.282 nan 8.250 nan 0.000 0.415 42 R N 0.809 121.310 120.500 0.002 0.000 2.148 42 R HA -0.070 4.270 4.340 -0.000 0.000 0.227 42 R C 1.616 177.900 176.300 -0.027 0.000 1.103 42 R CA 2.185 58.264 56.100 -0.035 0.000 0.983 42 R CB -0.318 29.995 30.300 0.021 0.000 0.874 42 R HN 0.830 nan 8.270 nan 0.000 0.451 43 G N -0.024 108.816 108.800 0.067 0.000 2.432 43 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 43 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 43 G C 1.439 176.385 174.900 0.077 0.000 1.135 43 G CA 0.682 45.863 45.100 0.135 0.000 0.767 43 G HN 0.459 nan 8.290 nan 0.000 0.550 44 A N 0.729 123.563 122.820 0.023 0.000 1.852 44 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 44 A C 2.131 179.698 177.584 -0.029 0.000 1.215 44 A CA 2.008 54.047 52.037 0.003 0.000 0.641 44 A CB -1.234 17.764 19.000 -0.003 0.000 0.838 44 A HN 0.545 nan 8.150 nan 0.000 0.450 45 Y N -0.375 119.784 120.300 -0.235 0.000 2.108 45 Y HA -0.358 4.192 4.550 0.000 0.000 0.274 45 Y C 1.983 177.725 175.900 -0.263 0.000 1.229 45 Y CA 2.631 60.529 58.100 -0.335 0.000 1.129 45 Y CB -0.510 37.594 38.460 -0.594 0.000 0.946 45 Y HN 0.300 nan 8.280 nan 0.000 0.509 46 F N -1.508 118.516 119.950 0.124 0.000 2.118 46 F HA -0.100 4.427 4.527 -0.000 0.000 0.293 46 F C 2.437 178.214 175.800 -0.038 0.000 1.102 46 F CA 1.213 59.231 58.000 0.030 0.000 1.247 46 F CB -1.387 37.691 39.000 0.130 0.000 1.017 46 F HN -0.191 nan 8.300 nan 0.000 0.475 47 V N 0.228 120.243 119.914 0.170 0.000 2.688 47 V HA -0.275 3.845 4.120 -0.000 0.000 0.256 47 V C 2.402 178.498 176.094 0.003 0.000 1.084 47 V CA 1.463 63.809 62.300 0.078 0.000 1.103 47 V CB -1.422 30.439 31.823 0.064 0.000 0.688 47 V HN 0.346 nan 8.190 nan 0.000 0.480 48 A N 0.141 122.932 122.820 -0.048 0.000 1.826 48 A HA -0.208 4.112 4.320 -0.000 0.000 0.214 48 A C 2.283 179.799 177.584 -0.113 0.000 1.212 48 A CA 1.867 53.846 52.037 -0.097 0.000 0.605 48 A CB -0.596 18.312 19.000 -0.154 0.000 0.861 48 A HN 0.443 nan 8.150 nan 0.000 0.447 49 K N -0.522 119.764 120.400 -0.189 0.000 2.107 49 K HA -0.188 4.132 4.320 -0.000 0.000 0.211 49 K C 1.786 178.346 176.600 -0.067 0.000 1.049 49 K CA 1.896 58.083 56.287 -0.166 0.000 0.927 49 K CB -0.396 31.963 32.500 -0.235 0.000 0.714 49 K HN 0.236 nan 8.250 nan 0.000 0.452 50 V N 0.996 120.895 119.914 -0.025 0.000 2.548 50 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 50 V C 1.991 178.070 176.094 -0.024 0.000 1.055 50 V CA 1.286 63.582 62.300 -0.007 0.000 1.065 50 V CB -0.156 31.680 31.823 0.023 0.000 0.681 50 V HN 0.398 nan 8.190 nan 0.000 0.462 51 L N -0.399 120.804 121.223 -0.034 0.000 1.973 51 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 51 L C 2.635 179.482 176.870 -0.038 0.000 1.073 51 L CA 2.283 57.099 54.840 -0.041 0.000 0.746 51 L CB -0.438 41.595 42.059 -0.042 0.000 0.891 51 L HN 0.336 nan 8.230 nan 0.000 0.433 52 E N -0.234 119.940 120.200 -0.044 0.000 2.108 52 E HA -0.290 4.060 4.350 -0.000 0.000 0.203 52 E C 2.276 178.860 176.600 -0.028 0.000 1.022 52 E CA 1.870 58.247 56.400 -0.039 0.000 0.823 52 E CB -0.359 29.310 29.700 -0.051 0.000 0.744 52 E HN 0.415 nan 8.360 nan 0.000 0.456 53 S N -0.844 114.840 115.700 -0.027 0.000 2.359 53 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 53 S C 2.037 176.629 174.600 -0.012 0.000 1.035 53 S CA 1.600 59.791 58.200 -0.016 0.000 1.018 53 S CB -0.402 62.790 63.200 -0.013 0.000 0.876 53 S HN 0.374 nan 8.310 nan 0.000 0.448 54 A N 1.317 124.124 122.820 -0.022 0.000 1.898 54 A HA 0.247 4.567 4.320 -0.000 0.000 0.216 54 A C 2.491 180.061 177.584 -0.024 0.000 1.181 54 A CA 1.829 53.849 52.037 -0.029 0.000 0.620 54 A CB -1.401 17.569 19.000 -0.050 0.000 0.819 54 A HN 0.798 nan 8.150 nan 0.000 0.442 55 A N -0.002 122.805 122.820 -0.021 0.000 1.877 55 A HA 0.172 4.492 4.320 -0.000 0.000 0.216 55 A C 2.304 179.890 177.584 0.003 0.000 1.186 55 A CA 1.859 53.890 52.037 -0.011 0.000 0.620 55 A CB -0.980 18.014 19.000 -0.011 0.000 0.822 55 A HN 1.171 nan 8.150 nan 0.000 0.443 56 A N -0.852 121.970 122.820 0.003 0.000 2.255 56 A HA 0.004 4.324 4.320 -0.000 0.000 0.206 56 A C 1.455 179.057 177.584 0.030 0.000 1.193 56 A CA 1.099 53.143 52.037 0.012 0.000 0.794 56 A CB -0.736 18.266 19.000 0.004 0.000 0.794 56 A HN 0.743 nan 8.150 nan 0.000 0.481 57 N N -1.073 117.652 118.700 0.042 0.000 2.564 57 N HA 0.148 4.888 4.740 -0.000 0.000 0.202 57 N C 2.001 177.605 175.510 0.158 0.000 1.052 57 N CA 0.576 53.685 53.050 0.098 0.000 0.872 57 N CB 0.028 38.564 38.487 0.081 0.000 1.303 57 N HN 0.367 nan 8.380 nan 0.000 0.440 58 A N 1.210 124.065 122.820 0.058 0.000 1.851 58 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 58 A C 2.302 179.936 177.584 0.083 0.000 1.195 58 A CA 1.355 53.415 52.037 0.037 0.000 0.622 58 A CB -1.048 17.949 19.000 -0.005 0.000 0.831 58 A HN 0.097 nan 8.150 nan 0.000 0.444 59 V N 0.645 120.591 119.914 0.052 0.000 2.233 59 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 59 V C 2.365 178.487 176.094 0.046 0.000 1.050 59 V CA 2.316 64.640 62.300 0.041 0.000 1.010 59 V CB -0.811 31.026 31.823 0.023 0.000 0.637 59 V HN 0.639 nan 8.190 nan 0.000 0.444 60 N N 0.274 119.002 118.700 0.047 0.000 2.046 60 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 60 N C 1.501 177.021 175.510 0.016 0.000 1.085 60 N CA 2.041 55.109 53.050 0.028 0.000 0.876 60 N CB -0.550 37.950 38.487 0.022 0.000 1.052 60 N HN 0.558 nan 8.380 nan 0.000 0.432 61 N N -0.524 118.182 118.700 0.011 0.000 2.417 61 N HA -0.164 4.576 4.740 -0.000 0.000 0.187 61 N C 0.121 175.417 175.510 -0.357 0.000 1.027 61 N CA 0.870 53.827 53.050 -0.155 0.000 0.891 61 N CB -0.061 38.312 38.487 -0.191 0.000 0.956 61 N HN 0.458 nan 8.380 nan 0.000 0.442 62 H N -0.197 118.869 119.070 -0.007 0.000 3.052 62 H HA 0.073 4.629 4.556 -0.000 0.000 0.257 62 H C -0.896 174.428 175.328 -0.006 0.000 1.193 62 H CA -0.698 55.346 56.048 -0.006 0.000 1.072 62 H CB 0.006 29.765 29.762 -0.005 0.000 1.685 62 H HN 0.156 nan 8.280 nan 0.000 0.630 63 D N 1.174 121.625 120.400 0.084 0.000 3.594 63 D HA -0.265 4.375 4.640 -0.000 0.000 0.197 63 D C 0.301 176.630 176.300 0.048 0.000 1.142 63 D CA 0.647 54.675 54.000 0.047 0.000 0.988 63 D CB -0.464 40.349 40.800 0.021 0.000 0.822 63 D HN 0.504 nan 8.370 nan 0.000 0.420 64 M N 0.414 120.039 119.600 0.041 0.000 2.329 64 M HA 0.111 4.591 4.480 -0.000 0.000 0.281 64 M C 0.034 176.337 176.300 0.006 0.000 1.088 64 M CA -0.439 54.875 55.300 0.022 0.000 1.108 64 M CB 0.721 33.335 32.600 0.024 0.000 1.657 64 M HN 0.351 nan 8.290 nan 0.000 0.579 65 L N 1.833 123.061 121.223 0.010 0.000 1.990 65 L HA -0.146 4.194 4.340 -0.000 0.000 0.618 65 L C 0.725 177.599 176.870 0.007 0.000 1.001 65 L CA 0.543 55.385 54.840 0.003 0.000 1.310 65 L CB -0.629 41.425 42.059 -0.009 0.000 2.076 65 L HN 0.518 nan 8.230 nan 0.000 1.017 66 E N 1.996 122.202 120.200 0.010 0.000 2.208 66 E HA -0.248 4.102 4.350 -0.000 0.000 0.202 66 E C 0.850 177.461 176.600 0.017 0.000 1.014 66 E CA 2.052 58.460 56.400 0.014 0.000 0.819 66 E CB 0.160 29.866 29.700 0.010 0.000 0.735 66 E HN 0.825 nan 8.360 nan 0.000 0.469 67 D N -0.684 119.723 120.400 0.012 0.000 2.347 67 D HA -0.063 4.577 4.640 -0.000 0.000 0.215 67 D C 1.109 177.421 176.300 0.019 0.000 0.976 67 D CA 0.689 54.699 54.000 0.016 0.000 0.884 67 D CB 0.118 40.926 40.800 0.013 0.000 0.915 67 D HN 0.265 nan 8.370 nan 0.000 0.526 68 R N -0.197 120.307 120.500 0.006 0.000 2.472 68 R HA 0.282 4.622 4.340 -0.000 0.000 0.279 68 R C 0.402 176.710 176.300 0.014 0.000 0.953 68 R CA -0.203 55.889 56.100 -0.013 0.000 1.088 68 R CB 0.985 31.237 30.300 -0.080 0.000 1.197 68 R HN -0.001 nan 8.270 nan 0.000 0.536 69 L N 2.274 123.532 121.223 0.058 0.000 2.349 69 L HA 0.309 4.649 4.340 -0.000 0.000 0.275 69 L C -0.234 176.769 176.870 0.221 0.000 1.115 69 L CA -0.432 54.483 54.840 0.125 0.000 0.820 69 L CB 0.382 42.483 42.059 0.070 0.000 1.135 69 L HN 0.169 nan 8.230 nan 0.000 0.445 70 Y N 0.236 120.527 120.300 -0.016 0.000 2.625 70 Y HA 0.555 5.105 4.550 -0.000 0.000 0.338 70 Y C -0.817 175.066 175.900 -0.028 0.000 1.123 70 Y CA -1.595 56.497 58.100 -0.013 0.000 1.046 70 Y CB 1.371 39.831 38.460 0.000 0.000 1.299 70 Y HN 0.028 nan 8.280 nan 0.000 0.464 71 V N 3.706 123.429 119.914 -0.318 0.000 2.364 71 V HA 0.026 4.146 4.120 -0.000 0.000 0.252 71 V C 1.123 176.775 176.094 -0.736 0.000 1.075 71 V CA 0.166 62.221 62.300 -0.408 0.000 1.033 71 V CB 0.317 32.013 31.823 -0.212 0.000 1.116 71 V HN 0.908 nan 8.190 nan 0.000 0.488 72 K N 3.542 123.448 120.400 -0.822 0.000 2.148 72 K HA 0.178 4.498 4.320 -0.000 0.000 0.204 72 K C 0.647 177.030 176.600 -0.361 0.000 1.050 72 K CA 1.253 57.114 56.287 -0.711 0.000 0.942 72 K CB 0.182 32.442 32.500 -0.400 0.000 0.724 72 K HN 0.811 nan 8.250 nan 0.000 0.446 73 A N -0.951 121.679 122.820 -0.317 0.000 2.583 73 A HA 0.684 5.004 4.320 -0.000 0.000 0.292 73 A C -1.815 175.568 177.584 -0.336 0.000 1.045 73 A CA -0.428 51.448 52.037 -0.268 0.000 0.672 73 A CB 1.203 20.063 19.000 -0.233 0.000 1.283 73 A HN 0.181 nan 8.150 nan 0.000 0.419 74 A N 0.112 122.722 122.820 -0.350 0.000 2.605 74 A HA 0.940 5.260 4.320 -0.000 0.000 0.294 74 A C -1.148 176.280 177.584 -0.259 0.000 1.062 74 A CA 0.056 51.862 52.037 -0.386 0.000 0.682 74 A CB 0.746 19.633 19.000 -0.189 0.000 1.278 74 A HN 2.354 nan 8.150 nan 0.000 0.410 75 Y N -2.014 118.284 120.300 -0.003 0.000 2.662 75 Y HA 0.695 5.245 4.550 -0.000 0.000 0.334 75 Y C -1.406 174.508 175.900 0.023 0.000 1.185 75 Y CA -1.415 56.690 58.100 0.009 0.000 1.074 75 Y CB 1.379 39.842 38.460 0.006 0.000 1.330 75 Y HN 1.126 nan 8.280 nan 0.000 0.458 76 V N 2.782 122.860 119.914 0.274 0.000 2.525 76 V HA 0.445 4.565 4.120 -0.000 0.000 0.299 76 V C -1.291 174.849 176.094 0.076 0.000 1.034 76 V CA -0.249 62.157 62.300 0.177 0.000 0.863 76 V CB 1.383 33.280 31.823 0.123 0.000 0.999 76 V HN 0.884 nan 8.190 nan 0.000 0.423 77 D N 4.047 124.479 120.400 0.053 0.000 2.332 77 D HA 0.308 4.948 4.640 -0.000 0.000 0.252 77 D C -0.459 175.801 176.300 -0.068 0.000 1.050 77 D CA -0.226 53.763 54.000 -0.019 0.000 0.970 77 D CB 2.139 42.929 40.800 -0.016 0.000 1.141 77 D HN 0.780 nan 8.370 nan 0.000 0.485 78 E N -0.307 119.823 120.200 -0.118 0.000 2.283 78 E HA 0.479 4.829 4.350 -0.000 0.000 0.278 78 E C -0.215 176.169 176.600 -0.360 0.000 1.027 78 E CA -0.573 55.709 56.400 -0.197 0.000 0.843 78 E CB 0.915 30.540 29.700 -0.125 0.000 1.062 78 E HN 0.457 nan 8.360 nan 0.000 0.401 79 G N 3.629 112.103 108.800 -0.543 0.000 2.552 79 G HA2 0.423 4.383 3.960 -0.000 0.000 0.318 79 G HA3 0.423 4.383 3.960 -0.000 0.000 0.318 79 G C -2.379 172.315 174.900 -0.344 0.000 1.240 79 G CA -1.542 43.160 45.100 -0.664 0.000 1.002 79 G HN 0.591 nan 8.290 nan 0.000 0.493 80 P HA 0.223 nan 4.420 nan 0.000 0.264 80 P C 0.203 177.375 177.300 -0.212 0.000 1.193 80 P CA 0.149 63.112 63.100 -0.227 0.000 0.763 80 P CB 0.802 32.356 31.700 -0.243 0.000 0.810 81 A N 3.864 126.596 122.820 -0.146 0.000 2.366 81 A HA 0.266 4.586 4.320 -0.000 0.000 0.250 81 A C -0.072 177.451 177.584 -0.103 0.000 1.099 81 A CA -0.093 51.875 52.037 -0.114 0.000 0.794 81 A CB -0.218 18.733 19.000 -0.082 0.000 1.056 81 A HN 0.533 nan 8.150 nan 0.000 0.499 82 L N 1.646 122.821 121.223 -0.079 0.000 2.387 82 L HA 0.264 4.604 4.340 -0.000 0.000 0.259 82 L C -0.264 176.580 176.870 -0.044 0.000 1.050 82 L CA -0.154 54.649 54.840 -0.062 0.000 0.922 82 L CB 0.845 42.871 42.059 -0.055 0.000 1.280 82 L HN 0.542 nan 8.230 nan 0.000 0.449 83 K N 4.276 124.652 120.400 -0.040 0.000 2.412 83 K HA 0.262 4.582 4.320 -0.000 0.000 0.284 83 K C -0.144 176.442 176.600 -0.022 0.000 1.046 83 K CA -0.160 56.109 56.287 -0.030 0.000 0.999 83 K CB 0.679 33.163 32.500 -0.028 0.000 0.941 83 K HN 0.313 nan 8.250 nan 0.000 0.474 84 R N 1.345 121.834 120.500 -0.019 0.000 2.795 84 R HA 0.431 4.771 4.340 -0.000 0.000 0.275 84 R C -0.604 175.689 176.300 -0.012 0.000 0.981 84 R CA -1.089 55.002 56.100 -0.014 0.000 0.917 84 R CB 1.741 32.033 30.300 -0.012 0.000 1.202 84 R HN 0.229 nan 8.270 nan 0.000 0.469 85 V N 2.910 122.818 119.914 -0.009 0.000 2.481 85 V HA 0.333 4.453 4.120 -0.000 0.000 0.286 85 V C -0.464 175.627 176.094 -0.006 0.000 1.042 85 V CA -0.733 61.562 62.300 -0.008 0.000 0.928 85 V CB 1.647 33.466 31.823 -0.007 0.000 0.986 85 V HN 0.432 nan 8.190 nan 0.000 0.462 86 L N 8.859 130.079 121.223 -0.006 0.000 2.345 86 L HA 0.632 4.972 4.340 -0.000 0.000 0.274 86 L C -2.458 174.410 176.870 -0.004 0.000 0.999 86 L CA -2.304 52.533 54.840 -0.005 0.000 0.849 86 L CB 1.733 43.789 42.059 -0.005 0.000 1.220 86 L HN 0.393 nan 8.230 nan 0.000 0.422 87 P HA 0.204 nan 4.420 nan 0.000 0.271 87 P C -0.777 176.521 177.300 -0.003 0.000 1.226 87 P CA -0.107 62.991 63.100 -0.003 0.000 0.765 87 P CB 1.034 32.732 31.700 -0.003 0.000 0.835 88 R N 2.010 122.508 120.500 -0.003 0.000 2.944 88 R HA 0.701 5.041 4.340 -0.000 0.000 0.233 88 R C 0.064 176.363 176.300 -0.002 0.000 1.346 88 R CA -1.252 54.846 56.100 -0.003 0.000 1.082 88 R CB 0.370 30.669 30.300 -0.003 0.000 1.434 88 R HN 0.503 nan 8.270 nan 0.000 0.510 89 A N 0.894 123.713 122.820 -0.002 0.000 2.407 89 A HA 0.261 4.581 4.320 -0.000 0.000 0.248 89 A C 0.066 177.649 177.584 -0.002 0.000 1.082 89 A CA -0.007 52.029 52.037 -0.002 0.000 0.785 89 A CB 0.028 19.027 19.000 -0.002 0.000 1.020 89 A HN 0.666 nan 8.150 nan 0.000 0.489 90 R N 0.630 121.129 120.500 -0.002 0.000 3.531 90 R HA -0.193 4.146 4.340 -0.000 0.000 0.280 90 R C 0.938 177.237 176.300 -0.002 0.000 1.130 90 R CA 0.799 56.898 56.100 -0.002 0.000 0.757 90 R CB -2.399 27.900 30.300 -0.002 0.000 1.218 90 R HN 2.433 nan 8.270 nan 0.000 0.454 91 G N 0.270 109.069 108.800 -0.002 0.000 2.321 91 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.287 91 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.287 91 G C 0.950 175.848 174.900 -0.003 0.000 1.018 91 G CA 0.908 46.007 45.100 -0.002 0.000 0.855 91 G HN 0.551 nan 8.290 nan 0.000 0.507 92 R N 0.405 120.903 120.500 -0.003 0.000 2.075 92 R HA 0.351 4.691 4.340 -0.000 0.000 0.232 92 R C 1.786 178.084 176.300 -0.004 0.000 1.126 92 R CA 1.038 57.136 56.100 -0.003 0.000 0.963 92 R CB -0.286 30.012 30.300 -0.003 0.000 0.858 92 R HN 1.738 nan 8.270 nan 0.000 0.435 93 A N 2.361 125.179 122.820 -0.004 0.000 1.442 93 A HA -0.164 4.156 4.320 -0.000 0.000 0.185 93 A C -1.017 176.563 177.584 -0.005 0.000 1.221 93 A CA 0.729 52.764 52.037 -0.004 0.000 0.594 93 A CB -0.785 18.212 19.000 -0.004 0.000 1.144 93 A HN 0.378 nan 8.150 nan 0.000 0.160 94 D N 0.580 120.976 120.400 -0.006 0.000 2.442 94 D HA 0.741 5.381 4.640 -0.000 0.000 0.254 94 D C 0.671 176.966 176.300 -0.008 0.000 1.069 94 D CA 0.284 54.280 54.000 -0.007 0.000 1.017 94 D CB 1.237 42.033 40.800 -0.006 0.000 1.172 94 D HN 1.026 nan 8.370 nan 0.000 0.561 95 I N -1.363 119.201 120.570 -0.010 0.000 2.389 95 I HA 0.508 4.678 4.170 -0.000 0.000 0.288 95 I C -0.479 175.630 176.117 -0.013 0.000 0.999 95 I CA -0.805 60.488 61.300 -0.011 0.000 1.129 95 I CB 1.466 39.458 38.000 -0.013 0.000 1.288 95 I HN 0.149 nan 8.210 nan 0.000 0.444 96 I N 5.801 126.363 120.570 -0.013 0.000 2.577 96 I HA 0.343 4.513 4.170 -0.000 0.000 0.300 96 I C -0.139 175.967 176.117 -0.019 0.000 0.990 96 I CA -0.628 60.664 61.300 -0.014 0.000 1.283 96 I CB 0.978 38.971 38.000 -0.011 0.000 1.411 96 I HN 0.634 nan 8.210 nan 0.000 0.515 97 K N 6.894 127.281 120.400 -0.021 0.000 2.404 97 K HA 0.289 4.609 4.320 -0.000 0.000 0.257 97 K C -1.084 175.499 176.600 -0.029 0.000 1.026 97 K CA -0.860 55.410 56.287 -0.029 0.000 0.951 97 K CB 1.043 33.523 32.500 -0.032 0.000 1.203 97 K HN 0.329 nan 8.250 nan 0.000 0.446 98 K N 4.062 124.443 120.400 -0.031 0.000 2.278 98 K HA 0.131 4.451 4.320 -0.000 0.000 0.289 98 K C 0.546 177.118 176.600 -0.047 0.000 1.080 98 K CA -0.160 56.109 56.287 -0.030 0.000 0.934 98 K CB 0.369 32.853 32.500 -0.027 0.000 1.093 98 K HN 0.291 nan 8.250 nan 0.000 0.459 99 R N 0.717 121.190 120.500 -0.046 0.000 2.738 99 R HA 0.231 4.571 4.340 -0.000 0.000 0.275 99 R C 0.485 176.735 176.300 -0.083 0.000 1.121 99 R CA -0.070 55.990 56.100 -0.066 0.000 1.207 99 R CB 0.402 30.670 30.300 -0.053 0.000 1.141 99 R HN 0.385 nan 8.270 nan 0.000 0.571 100 T N -0.301 114.181 114.554 -0.120 0.000 2.956 100 T HA 0.356 4.706 4.350 -0.000 0.000 0.312 100 T C -1.033 173.559 174.700 -0.179 0.000 1.151 100 T CA -0.388 61.626 62.100 -0.145 0.000 1.024 100 T CB 1.223 69.979 68.868 -0.187 0.000 1.140 100 T HN 0.501 nan 8.240 nan 0.000 0.473 101 S N 2.021 117.645 115.700 -0.127 0.000 2.681 101 S HA 0.530 5.000 4.470 -0.000 0.000 0.299 101 S C -0.839 173.766 174.600 0.009 0.000 1.113 101 S CA -0.728 57.417 58.200 -0.092 0.000 1.013 101 S CB 0.934 64.124 63.200 -0.017 0.000 1.076 101 S HN 0.780 nan 8.310 nan 0.000 0.534 102 H N 0.579 119.663 119.070 0.023 0.000 2.448 102 H HA 0.357 4.913 4.556 -0.000 0.000 0.237 102 H C -0.708 174.663 175.328 0.071 0.000 1.391 102 H CA -0.481 55.596 56.048 0.048 0.000 1.477 102 H CB 0.211 30.001 29.762 0.047 0.000 1.520 102 H HN 0.401 nan 8.280 nan 0.000 0.502 103 I N 2.298 122.973 120.570 0.176 0.000 2.618 103 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 103 I C 0.295 176.494 176.117 0.136 0.000 1.146 103 I CA 0.689 62.077 61.300 0.147 0.000 1.425 103 I CB 0.700 38.766 38.000 0.109 0.000 1.383 103 I HN 0.375 nan 8.210 nan 0.000 0.562 104 T N 5.771 120.420 114.554 0.159 0.000 2.861 104 T HA 0.645 4.995 4.350 -0.000 0.000 0.287 104 T C -0.414 174.244 174.700 -0.070 0.000 1.003 104 T CA -0.542 61.615 62.100 0.094 0.000 0.977 104 T CB 2.081 71.126 68.868 0.296 0.000 0.996 104 T HN 0.253 nan 8.240 nan 0.000 0.448 105 V N 3.826 123.680 119.914 -0.100 0.000 3.007 105 V HA 0.729 4.849 4.120 -0.000 0.000 0.311 105 V C -0.780 175.213 176.094 -0.167 0.000 1.120 105 V CA -1.123 61.088 62.300 -0.150 0.000 0.980 105 V CB 1.998 33.766 31.823 -0.092 0.000 1.033 105 V HN 0.938 nan 8.190 nan 0.000 0.429 106 I N 1.667 122.114 120.570 -0.205 0.000 2.610 106 I HA 0.630 4.800 4.170 -0.000 0.000 0.289 106 I C -1.794 174.200 176.117 -0.206 0.000 1.163 106 I CA -0.760 60.427 61.300 -0.189 0.000 1.044 106 I CB 2.026 39.907 38.000 -0.198 0.000 1.251 106 I HN 0.232 nan 8.210 nan 0.000 0.424 107 L N 4.619 125.747 121.223 -0.158 0.000 2.334 107 L HA 0.958 5.298 4.340 -0.000 0.000 0.273 107 L C 0.550 177.380 176.870 -0.067 0.000 1.013 107 L CA -0.285 54.473 54.840 -0.136 0.000 0.816 107 L CB 1.179 43.202 42.059 -0.061 0.000 1.278 107 L HN 0.958 nan 8.230 nan 0.000 0.431 108 G N 0.465 109.300 108.800 0.057 0.000 2.798 108 G HA2 0.610 4.571 3.960 -0.000 0.000 0.286 108 G HA3 0.610 4.571 3.960 -0.000 0.000 0.286 108 G C -1.160 173.920 174.900 0.299 0.000 1.389 108 G CA -0.453 44.754 45.100 0.177 0.000 0.894 108 G HN 0.496 nan 8.290 nan 0.000 0.488 109 E N -0.058 120.225 120.200 0.137 0.000 2.231 109 E HA 0.339 4.689 4.350 -0.000 0.000 0.277 109 E C -0.679 175.823 176.600 -0.164 0.000 0.999 109 E CA -0.699 55.697 56.400 -0.006 0.000 0.827 109 E CB 1.969 31.636 29.700 -0.054 0.000 1.101 109 E HN 0.219 nan 8.360 nan 0.000 0.393 110 K N 3.569 123.797 120.400 -0.285 0.000 2.276 110 K HA 0.037 4.357 4.320 -0.000 0.000 0.283 110 K C 0.122 176.553 176.600 -0.282 0.000 1.044 110 K CA 0.116 56.223 56.287 -0.301 0.000 0.944 110 K CB 0.108 32.524 32.500 -0.140 0.000 1.012 110 K HN 0.645 nan 8.250 nan 0.000 0.472 111 H N 0.301 119.268 119.070 -0.172 0.000 1.453 111 H HA -0.262 4.294 4.556 -0.000 0.000 0.091 111 H C 0.180 175.469 175.328 -0.065 0.000 2.703 111 H CA 1.041 57.030 56.048 -0.098 0.000 1.900 111 H CB -1.326 28.384 29.762 -0.086 0.000 2.256 111 H HN 0.668 nan 8.280 nan 0.000 0.960 112 G N -0.540 108.239 108.800 -0.035 0.000 3.377 112 G HA2 0.683 4.643 3.960 -0.000 0.000 0.182 112 G HA3 0.683 4.643 3.960 -0.000 0.000 0.182 112 G C -0.208 174.685 174.900 -0.013 0.000 1.166 112 G CA 0.471 45.521 45.100 -0.084 0.000 0.771 112 G HN 1.038 nan 8.290 nan 0.000 0.701 113 K N 0.000 120.409 120.400 0.015 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 32.502 32.500 0.004 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543