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 3knm_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 0.000 176.248 176.300 -0.087 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 E N 3.172 123.284 120.200 -0.147 0.000 2.430 2 E HA 0.918 5.268 4.350 0.000 0.000 0.279 2 E C -1.843 174.556 176.600 -0.335 0.000 1.003 2 E CA -1.313 54.964 56.400 -0.205 0.000 0.801 2 E CB 1.936 31.541 29.700 -0.159 0.000 1.313 2 E HN 0.921 nan 8.360 nan 0.000 0.459 3 A N 1.822 124.453 122.820 -0.316 0.000 2.343 3 A HA 0.520 4.840 4.320 0.000 0.000 0.308 3 A C -0.650 176.813 177.584 -0.202 0.000 1.092 3 A CA -0.866 50.957 52.037 -0.357 0.000 0.751 3 A CB 1.179 19.994 19.000 -0.309 0.000 1.203 3 A HN 0.474 nan 8.150 nan 0.000 0.452 4 K N 0.600 120.910 120.400 -0.151 0.000 2.127 4 K HA 0.699 5.019 4.320 0.000 0.000 0.240 4 K C 0.639 177.192 176.600 -0.079 0.000 1.024 4 K CA 0.257 56.480 56.287 -0.106 0.000 0.918 4 K CB 1.660 34.117 32.500 -0.070 0.000 1.108 4 K HN 0.769 nan 8.250 nan 0.000 0.485 5 A N 0.444 123.215 122.820 -0.082 0.000 2.677 5 A HA 0.581 4.901 4.320 0.000 0.000 0.197 5 A C -0.777 176.779 177.584 -0.048 0.000 1.471 5 A CA -0.445 51.554 52.037 -0.062 0.000 1.527 5 A CB 0.177 19.133 19.000 -0.074 0.000 1.695 5 A HN 0.720 nan 8.150 nan 0.000 0.557 6 I N -1.355 119.188 120.570 -0.045 0.000 6.667 6 I HA -0.020 4.150 4.170 0.000 0.000 0.126 6 I C -0.263 175.839 176.117 -0.025 0.000 1.829 6 I CA 0.265 61.550 61.300 -0.024 0.000 2.037 6 I CB -1.538 36.449 38.000 -0.023 0.000 3.525 6 I HN 0.852 nan 8.210 nan 0.000 0.169 7 A N 7.178 129.998 122.820 0.001 0.000 2.252 7 A HA 0.849 5.169 4.320 0.000 0.000 0.309 7 A C 0.364 177.945 177.584 -0.005 0.000 1.285 7 A CA -0.572 51.470 52.037 0.009 0.000 0.900 7 A CB 0.652 19.686 19.000 0.057 0.000 1.157 7 A HN 0.495 nan 8.150 nan 0.000 0.536 8 R N 1.310 121.766 120.500 -0.073 0.000 2.607 8 R HA 0.341 4.681 4.340 0.000 0.000 0.261 8 R C -0.416 175.974 176.300 0.150 0.000 1.051 8 R CA -0.772 55.241 56.100 -0.145 0.000 1.110 8 R CB 0.057 30.149 30.300 -0.347 0.000 1.158 8 R HN 0.800 nan 8.270 nan 0.000 0.543 9 Y N -0.346 120.009 120.300 0.092 0.000 3.086 9 Y HA -0.273 4.277 4.550 0.000 0.000 0.214 9 Y C 1.589 177.510 175.900 0.035 0.000 1.174 9 Y CA -0.374 57.799 58.100 0.122 0.000 1.167 9 Y CB -1.511 36.983 38.460 0.057 0.000 1.285 9 Y HN 0.306 nan 8.280 nan 0.000 0.562 10 V N -0.277 119.722 119.914 0.142 0.000 2.392 10 V HA -0.274 3.846 4.120 0.000 0.000 0.249 10 V C 1.794 177.791 176.094 -0.162 0.000 1.059 10 V CA 2.212 64.468 62.300 -0.073 0.000 1.051 10 V CB -0.305 31.391 31.823 -0.212 0.000 0.658 10 V HN 0.692 nan 8.190 nan 0.000 0.455 11 R N -0.237 120.203 120.500 -0.101 0.000 3.122 11 R HA -0.109 4.231 4.340 0.000 0.000 0.262 11 R C -0.911 175.304 176.300 -0.142 0.000 1.035 11 R CA 0.627 56.672 56.100 -0.093 0.000 0.685 11 R CB -1.544 28.732 30.300 -0.040 0.000 1.254 11 R HN 0.562 nan 8.270 nan 0.000 0.398 12 I N -0.426 120.059 120.570 -0.141 0.000 2.828 12 I HA 0.194 4.364 4.170 0.000 0.000 0.295 12 I C -0.557 175.517 176.117 -0.072 0.000 1.459 12 I CA -0.470 60.765 61.300 -0.109 0.000 1.015 12 I CB 2.206 40.090 38.000 -0.193 0.000 1.345 12 I HN 0.214 nan 8.210 nan 0.000 0.449 13 S N 6.454 122.133 115.700 -0.034 0.000 2.531 13 S HA 0.326 4.796 4.470 0.000 0.000 0.279 13 S C -1.870 172.718 174.600 -0.019 0.000 1.305 13 S CA -0.881 57.302 58.200 -0.028 0.000 1.058 13 S CB 1.220 64.412 63.200 -0.013 0.000 0.899 13 S HN 0.460 nan 8.310 nan 0.000 0.493 14 P HA -0.136 nan 4.420 nan 0.000 0.212 14 P C 1.463 178.767 177.300 0.007 0.000 1.178 14 P CA 1.453 64.547 63.100 -0.011 0.000 0.915 14 P CB 0.049 31.733 31.700 -0.026 0.000 0.788 15 R N -0.118 120.383 120.500 0.001 0.000 2.165 15 R HA -0.239 4.101 4.340 0.000 0.000 0.254 15 R C 2.137 178.450 176.300 0.021 0.000 1.153 15 R CA 1.869 57.975 56.100 0.010 0.000 0.971 15 R CB -0.618 29.684 30.300 0.004 0.000 0.878 15 R HN 0.350 nan 8.270 nan 0.000 0.449 16 K N 0.118 120.532 120.400 0.023 0.000 2.031 16 K HA -0.054 4.266 4.320 0.000 0.000 0.205 16 K C 2.141 178.773 176.600 0.054 0.000 1.049 16 K CA 1.464 57.773 56.287 0.037 0.000 0.939 16 K CB -0.231 32.292 32.500 0.038 0.000 0.717 16 K HN 0.211 nan 8.250 nan 0.000 0.438 17 V N 0.304 120.252 119.914 0.056 0.000 3.217 17 V HA -0.063 4.057 4.120 0.000 0.000 0.264 17 V C 1.863 178.000 176.094 0.071 0.000 1.135 17 V CA 0.860 63.208 62.300 0.079 0.000 1.142 17 V CB -0.508 31.362 31.823 0.079 0.000 0.754 17 V HN 0.163 nan 8.190 nan 0.000 0.484 18 R N 0.136 120.670 120.500 0.056 0.000 2.061 18 R HA 0.054 4.394 4.340 0.000 0.000 0.230 18 R C 2.318 178.651 176.300 0.054 0.000 1.140 18 R CA 1.959 58.093 56.100 0.056 0.000 0.940 18 R CB -0.716 29.612 30.300 0.047 0.000 0.839 18 R HN 0.472 nan 8.270 nan 0.000 0.429 19 L N 0.389 121.641 121.223 0.048 0.000 2.113 19 L HA -0.320 4.020 4.340 0.000 0.000 0.221 19 L C 2.401 179.301 176.870 0.050 0.000 1.084 19 L CA 1.417 56.284 54.840 0.045 0.000 0.787 19 L CB -0.829 41.256 42.059 0.043 0.000 0.893 19 L HN 0.067 nan 8.230 nan 0.000 0.440 20 V N -1.116 118.833 119.914 0.058 0.000 2.283 20 V HA -0.201 3.919 4.120 0.000 0.000 0.243 20 V C 2.384 178.510 176.094 0.053 0.000 1.039 20 V CA 1.514 63.850 62.300 0.060 0.000 1.016 20 V CB -0.083 31.785 31.823 0.076 0.000 0.650 20 V HN 0.188 nan 8.190 nan 0.000 0.449 21 V N 0.750 120.699 119.914 0.057 0.000 2.370 21 V HA -0.329 3.791 4.120 0.000 0.000 0.252 21 V C 2.213 178.334 176.094 0.046 0.000 1.068 21 V CA 2.350 64.679 62.300 0.049 0.000 1.061 21 V CB -0.891 30.966 31.823 0.057 0.000 0.656 21 V HN 0.600 nan 8.190 nan 0.000 0.455 22 D N -0.226 120.203 120.400 0.049 0.000 2.218 22 D HA -0.118 4.522 4.640 0.000 0.000 0.204 22 D C 1.778 178.104 176.300 0.042 0.000 0.976 22 D CA 0.781 54.809 54.000 0.046 0.000 0.853 22 D CB -0.249 40.577 40.800 0.044 0.000 0.939 22 D HN 0.273 nan 8.370 nan 0.000 0.481 23 L N 0.457 121.705 121.223 0.041 0.000 2.465 23 L HA 0.064 4.404 4.340 0.000 0.000 0.224 23 L C 1.909 178.802 176.870 0.038 0.000 1.145 23 L CA 0.909 55.773 54.840 0.039 0.000 0.834 23 L CB -0.463 41.621 42.059 0.041 0.000 0.944 23 L HN 0.218 nan 8.230 nan 0.000 0.451 24 I N -4.533 116.059 120.570 0.038 0.000 4.471 24 I HA 0.182 4.352 4.170 0.000 0.000 0.326 24 I C 1.236 177.381 176.117 0.046 0.000 1.300 24 I CA -0.446 60.876 61.300 0.038 0.000 1.237 24 I CB -0.007 38.009 38.000 0.026 0.000 1.195 24 I HN -0.117 nan 8.210 nan 0.000 0.427 25 R N 3.188 123.715 120.500 0.046 0.000 2.549 25 R HA 0.104 4.444 4.340 0.000 0.000 0.336 25 R C 0.722 177.069 176.300 0.080 0.000 0.891 25 R CA 1.416 57.550 56.100 0.057 0.000 1.102 25 R CB -0.508 29.826 30.300 0.057 0.000 0.899 25 R HN 0.711 nan 8.270 nan 0.000 0.407 26 G N 3.667 112.543 108.800 0.127 0.000 2.303 26 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 26 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 26 G C -0.727 174.252 174.900 0.132 0.000 1.106 26 G CA 0.148 45.353 45.100 0.175 0.000 0.900 26 G HN 0.600 nan 8.290 nan 0.000 0.495 27 K N -0.101 120.397 120.400 0.164 0.000 2.508 27 K HA 0.624 4.944 4.320 0.000 0.000 0.260 27 K C 0.411 177.097 176.600 0.143 0.000 0.949 27 K CA -0.458 55.894 56.287 0.108 0.000 0.834 27 K CB 1.707 34.246 32.500 0.066 0.000 1.365 27 K HN 0.471 nan 8.250 nan 0.000 0.437 28 S N 1.445 117.209 115.700 0.107 0.000 2.626 28 S HA -0.077 4.393 4.470 0.000 0.000 0.303 28 S C 1.186 175.835 174.600 0.082 0.000 1.256 28 S CA -0.517 57.750 58.200 0.112 0.000 1.069 28 S CB 0.287 63.531 63.200 0.072 0.000 0.807 28 S HN 0.684 nan 8.310 nan 0.000 0.500 29 L N 1.494 122.762 121.223 0.075 0.000 2.197 29 L HA -0.144 4.196 4.340 0.000 0.000 0.215 29 L C 2.137 179.020 176.870 0.023 0.000 1.095 29 L CA 2.096 56.956 54.840 0.032 0.000 0.764 29 L CB -0.952 41.115 42.059 0.012 0.000 0.897 29 L HN 0.862 nan 8.230 nan 0.000 0.436 30 E N -0.067 120.152 120.200 0.032 0.000 2.028 30 E HA -0.225 4.125 4.350 0.000 0.000 0.191 30 E C 2.230 178.845 176.600 0.026 0.000 0.988 30 E CA 1.582 57.997 56.400 0.024 0.000 0.799 30 E CB -0.271 29.446 29.700 0.028 0.000 0.755 30 E HN 0.644 nan 8.360 nan 0.000 0.447 31 E N -0.508 119.713 120.200 0.035 0.000 2.110 31 E HA -0.219 4.131 4.350 0.000 0.000 0.193 31 E C 1.929 178.549 176.600 0.033 0.000 0.988 31 E CA 0.848 57.270 56.400 0.038 0.000 0.804 31 E CB -0.182 29.542 29.700 0.039 0.000 0.745 31 E HN 0.320 nan 8.360 nan 0.000 0.458 32 A N 1.379 124.217 122.820 0.030 0.000 1.927 32 A HA -0.258 4.062 4.320 0.000 0.000 0.220 32 A C 2.100 179.685 177.584 0.002 0.000 1.185 32 A CA 1.791 53.840 52.037 0.020 0.000 0.639 32 A CB -0.488 18.522 19.000 0.017 0.000 0.820 32 A HN 0.204 nan 8.150 nan 0.000 0.451 33 R N -0.830 119.667 120.500 -0.006 0.000 2.093 33 R HA -0.012 4.328 4.340 0.000 0.000 0.224 33 R C 1.968 178.247 176.300 -0.035 0.000 1.101 33 R CA 1.278 57.359 56.100 -0.032 0.000 0.979 33 R CB -0.436 29.843 30.300 -0.036 0.000 0.877 33 R HN 0.682 nan 8.270 nan 0.000 0.441 34 N N 0.623 119.326 118.700 0.004 0.000 2.223 34 N HA -0.116 4.624 4.740 0.000 0.000 0.185 34 N C 1.728 177.281 175.510 0.072 0.000 1.016 34 N CA 0.899 53.976 53.050 0.045 0.000 0.863 34 N CB -0.016 38.520 38.487 0.082 0.000 0.983 34 N HN 0.158 nan 8.380 nan 0.000 0.429 35 I N 0.794 121.394 120.570 0.051 0.000 2.235 35 I HA -0.204 3.966 4.170 0.000 0.000 0.241 35 I C 2.080 178.217 176.117 0.033 0.000 1.085 35 I CA 0.746 62.084 61.300 0.063 0.000 1.378 35 I CB -0.211 37.819 38.000 0.049 0.000 1.076 35 I HN 0.097 nan 8.210 nan 0.000 0.415 36 L N 0.359 121.580 121.223 -0.003 0.000 1.990 36 L HA -0.281 4.060 4.340 0.000 0.000 0.213 36 L C 2.785 179.608 176.870 -0.079 0.000 1.072 36 L CA 1.304 56.128 54.840 -0.027 0.000 0.755 36 L CB -0.649 41.383 42.059 -0.044 0.000 0.889 36 L HN 0.248 nan 8.230 nan 0.000 0.432 37 R N 0.662 121.068 120.500 -0.157 0.000 2.162 37 R HA -0.255 4.085 4.340 0.000 0.000 0.245 37 R C 1.096 177.142 176.300 -0.423 0.000 1.129 37 R CA 2.006 57.891 56.100 -0.359 0.000 0.940 37 R CB -1.040 28.939 30.300 -0.535 0.000 0.875 37 R HN 0.350 nan 8.270 nan 0.000 0.437 38 Y N 0.033 120.337 120.300 0.006 0.000 2.882 38 Y HA 0.346 4.896 4.550 0.000 0.000 0.361 38 Y C -0.303 175.605 175.900 0.013 0.000 1.058 38 Y CA -0.129 57.977 58.100 0.009 0.000 1.575 38 Y CB 0.080 38.545 38.460 0.008 0.000 1.383 38 Y HN -0.097 nan 8.280 nan 0.000 0.515 39 T N 0.988 115.600 114.554 0.096 0.000 2.772 39 T HA 0.075 4.425 4.350 0.000 0.000 0.288 39 T C 0.104 174.845 174.700 0.068 0.000 0.994 39 T CA -0.709 61.439 62.100 0.080 0.000 0.951 39 T CB 0.180 69.082 68.868 0.057 0.000 0.933 39 T HN 0.212 nan 8.240 nan 0.000 0.447 40 N N 4.643 123.386 118.700 0.072 0.000 3.178 40 N HA 0.099 4.839 4.740 0.000 0.000 0.300 40 N C -0.460 175.082 175.510 0.053 0.000 1.242 40 N CA 0.052 53.138 53.050 0.060 0.000 1.192 40 N CB -0.116 38.406 38.487 0.058 0.000 1.463 40 N HN 0.351 nan 8.380 nan 0.000 0.539 41 K N 0.461 120.896 120.400 0.057 0.000 2.509 41 K HA 0.206 4.526 4.320 0.000 0.000 0.266 41 K C 0.543 177.190 176.600 0.078 0.000 0.987 41 K CA -0.688 55.638 56.287 0.065 0.000 0.868 41 K CB 1.694 34.236 32.500 0.070 0.000 1.421 41 K HN 0.151 nan 8.250 nan 0.000 0.444 42 R N 0.702 121.259 120.500 0.095 0.000 2.066 42 R HA -0.075 4.265 4.340 0.000 0.000 0.232 42 R C 1.817 178.244 176.300 0.210 0.000 1.131 42 R CA 2.161 58.334 56.100 0.122 0.000 0.955 42 R CB -0.752 29.636 30.300 0.146 0.000 0.851 42 R HN 0.880 nan 8.270 nan 0.000 0.432 43 G N 0.386 109.341 108.800 0.257 0.000 2.505 43 G HA2 -0.375 3.586 3.960 0.000 0.000 0.220 43 G HA3 -0.375 3.586 3.960 0.000 0.000 0.220 43 G C 1.538 176.601 174.900 0.271 0.000 1.145 43 G CA 1.075 46.385 45.100 0.350 0.000 0.761 43 G HN 0.522 nan 8.290 nan 0.000 0.571 44 A N -0.122 122.787 122.820 0.148 0.000 2.042 44 A HA -0.166 4.154 4.320 0.000 0.000 0.222 44 A C 2.094 179.695 177.584 0.027 0.000 1.167 44 A CA 1.976 54.058 52.037 0.076 0.000 0.649 44 A CB -0.611 18.418 19.000 0.047 0.000 0.809 44 A HN 0.662 nan 8.150 nan 0.000 0.457 45 Y N -0.599 119.630 120.300 -0.118 0.000 2.133 45 Y HA -0.173 4.377 4.550 0.000 0.000 0.287 45 Y C 1.917 177.648 175.900 -0.282 0.000 1.134 45 Y CA 2.133 60.058 58.100 -0.291 0.000 1.133 45 Y CB -0.469 37.653 38.460 -0.563 0.000 0.987 45 Y HN 0.262 nan 8.280 nan 0.000 0.502 46 F N -0.606 119.430 119.950 0.144 0.000 2.084 46 F HA -0.180 4.347 4.527 0.000 0.000 0.296 46 F C 2.506 178.276 175.800 -0.050 0.000 1.111 46 F CA 1.542 59.571 58.000 0.047 0.000 1.224 46 F CB -1.349 37.748 39.000 0.162 0.000 0.991 46 F HN -0.132 nan 8.300 nan 0.000 0.471 47 V N 0.375 120.400 119.914 0.185 0.000 2.324 47 V HA -0.371 3.749 4.120 0.000 0.000 0.250 47 V C 2.594 178.681 176.094 -0.011 0.000 1.060 47 V CA 1.899 64.245 62.300 0.077 0.000 1.042 47 V CB -1.357 30.510 31.823 0.074 0.000 0.650 47 V HN 0.401 nan 8.190 nan 0.000 0.450 48 A N -0.801 121.977 122.820 -0.070 0.000 1.865 48 A HA -0.230 4.090 4.320 0.000 0.000 0.217 48 A C 2.324 179.820 177.584 -0.147 0.000 1.191 48 A CA 1.869 53.833 52.037 -0.123 0.000 0.623 48 A CB -0.491 18.399 19.000 -0.183 0.000 0.826 48 A HN 0.427 nan 8.150 nan 0.000 0.444 49 K N -0.534 119.736 120.400 -0.216 0.000 2.000 49 K HA -0.167 4.153 4.320 0.000 0.000 0.218 49 K C 2.047 178.596 176.600 -0.086 0.000 1.053 49 K CA 1.654 57.829 56.287 -0.188 0.000 0.946 49 K CB -1.169 31.205 32.500 -0.211 0.000 0.723 49 K HN 0.327 nan 8.250 nan 0.000 0.446 50 V N 2.281 122.173 119.914 -0.037 0.000 2.324 50 V HA -0.243 3.877 4.120 0.000 0.000 0.250 50 V C 2.362 178.429 176.094 -0.045 0.000 1.060 50 V CA 1.648 63.934 62.300 -0.023 0.000 1.042 50 V CB -0.326 31.499 31.823 0.003 0.000 0.650 50 V HN 0.352 nan 8.190 nan 0.000 0.450 51 L N -0.375 120.817 121.223 -0.051 0.000 2.017 51 L HA -0.203 4.137 4.340 0.000 0.000 0.208 51 L C 2.604 179.439 176.870 -0.058 0.000 1.073 51 L CA 2.497 57.303 54.840 -0.057 0.000 0.745 51 L CB -0.384 41.645 42.059 -0.050 0.000 0.894 51 L HN 0.427 nan 8.230 nan 0.000 0.432 52 E N -0.400 119.761 120.200 -0.065 0.000 2.058 52 E HA -0.246 4.104 4.350 0.000 0.000 0.194 52 E C 2.317 178.887 176.600 -0.049 0.000 0.997 52 E CA 1.658 58.021 56.400 -0.061 0.000 0.801 52 E CB -0.191 29.463 29.700 -0.077 0.000 0.746 52 E HN 0.422 nan 8.360 nan 0.000 0.450 53 S N -0.832 114.839 115.700 -0.048 0.000 2.368 53 S HA -0.132 4.338 4.470 0.000 0.000 0.224 53 S C 2.030 176.611 174.600 -0.032 0.000 1.029 53 S CA 1.264 59.443 58.200 -0.036 0.000 0.988 53 S CB -0.416 62.765 63.200 -0.032 0.000 0.838 53 S HN 0.386 nan 8.310 nan 0.000 0.462 54 A N 1.513 124.307 122.820 -0.044 0.000 1.908 54 A HA 0.068 4.388 4.320 0.000 0.000 0.218 54 A C 2.473 180.030 177.584 -0.045 0.000 1.181 54 A CA 2.046 54.051 52.037 -0.053 0.000 0.627 54 A CB -1.457 17.496 19.000 -0.079 0.000 0.818 54 A HN 0.800 nan 8.150 nan 0.000 0.445 55 A N -0.359 122.434 122.820 -0.045 0.000 1.978 55 A HA 0.151 4.471 4.320 0.000 0.000 0.220 55 A C 2.452 180.026 177.584 -0.016 0.000 1.170 55 A CA 2.123 54.139 52.037 -0.035 0.000 0.636 55 A CB -0.924 18.055 19.000 -0.035 0.000 0.810 55 A HN 1.021 nan 8.150 nan 0.000 0.448 56 A N 0.724 123.536 122.820 -0.014 0.000 1.832 56 A HA -0.222 4.098 4.320 0.000 0.000 0.214 56 A C 1.850 179.445 177.584 0.019 0.000 1.200 56 A CA 1.648 53.683 52.037 -0.004 0.000 0.610 56 A CB -1.104 17.890 19.000 -0.011 0.000 0.842 56 A HN 0.717 nan 8.150 nan 0.000 0.444 57 N N 0.546 119.267 118.700 0.034 0.000 2.036 57 N HA -0.263 4.477 4.740 0.000 0.000 0.199 57 N C 1.974 177.596 175.510 0.186 0.000 1.036 57 N CA 1.451 54.560 53.050 0.099 0.000 0.870 57 N CB -0.427 38.135 38.487 0.124 0.000 1.055 57 N HN 0.513 nan 8.380 nan 0.000 0.436 58 A N 0.768 123.658 122.820 0.116 0.000 1.954 58 A HA -0.213 4.107 4.320 0.000 0.000 0.222 58 A C 2.396 180.035 177.584 0.092 0.000 1.199 58 A CA 2.106 54.190 52.037 0.078 0.000 0.657 58 A CB -0.844 18.142 19.000 -0.023 0.000 0.823 58 A HN 0.213 nan 8.150 nan 0.000 0.463 59 V N -0.812 119.132 119.914 0.050 0.000 2.672 59 V HA -0.104 4.016 4.120 0.000 0.000 0.242 59 V C 2.011 178.116 176.094 0.018 0.000 1.059 59 V CA 1.522 63.840 62.300 0.029 0.000 1.081 59 V CB -0.840 30.988 31.823 0.009 0.000 0.752 59 V HN 0.616 nan 8.190 nan 0.000 0.472 60 N N 0.788 119.494 118.700 0.009 0.000 2.188 60 N HA -0.103 4.637 4.740 0.000 0.000 0.184 60 N C 1.301 176.777 175.510 -0.056 0.000 1.018 60 N CA 1.565 54.604 53.050 -0.018 0.000 0.858 60 N CB -0.041 38.435 38.487 -0.019 0.000 0.989 60 N HN 0.594 nan 8.380 nan 0.000 0.426 61 N N -1.220 117.429 118.700 -0.084 0.000 2.250 61 N HA 0.058 4.799 4.740 0.000 0.000 0.190 61 N C -0.048 175.158 175.510 -0.507 0.000 1.116 61 N CA 0.243 53.118 53.050 -0.291 0.000 0.881 61 N CB 0.548 38.806 38.487 -0.380 0.000 1.006 61 N HN 0.278 nan 8.380 nan 0.000 0.491 62 H N 0.309 119.366 119.070 -0.023 0.000 3.182 62 H HA 0.046 4.602 4.556 0.000 0.000 0.254 62 H C -0.915 174.401 175.328 -0.021 0.000 1.197 62 H CA -0.640 55.395 56.048 -0.022 0.000 1.061 62 H CB 0.236 29.982 29.762 -0.026 0.000 1.722 62 H HN 0.155 nan 8.280 nan 0.000 0.662 63 D N 1.108 121.546 120.400 0.063 0.000 3.218 63 D HA -0.263 4.377 4.640 0.000 0.000 0.213 63 D C 0.210 176.531 176.300 0.035 0.000 1.192 63 D CA 0.671 54.691 54.000 0.033 0.000 0.940 63 D CB -0.740 40.068 40.800 0.014 0.000 0.841 63 D HN 0.514 nan 8.370 nan 0.000 0.391 64 M N 0.453 120.070 119.600 0.027 0.000 2.279 64 M HA 0.190 4.670 4.480 0.000 0.000 0.299 64 M C -0.209 176.090 176.300 -0.001 0.000 0.970 64 M CA -0.188 55.118 55.300 0.010 0.000 1.065 64 M CB 0.587 33.186 32.600 -0.002 0.000 1.669 64 M HN 0.339 nan 8.290 nan 0.000 0.582 65 L N 0.948 122.170 121.223 -0.000 0.000 2.445 65 L HA -0.177 4.163 4.340 0.000 0.000 0.598 65 L C 0.862 177.729 176.870 -0.005 0.000 1.000 65 L CA 0.021 54.858 54.840 -0.005 0.000 1.297 65 L CB -0.774 41.279 42.059 -0.011 0.000 1.925 65 L HN 0.298 nan 8.230 nan 0.000 0.950 66 E N 1.815 122.012 120.200 -0.004 0.000 2.118 66 E HA -0.231 4.119 4.350 0.000 0.000 0.195 66 E C 0.946 177.548 176.600 0.003 0.000 0.992 66 E CA 1.825 58.223 56.400 -0.003 0.000 0.804 66 E CB 0.172 29.869 29.700 -0.005 0.000 0.741 66 E HN 0.764 nan 8.360 nan 0.000 0.458 67 D N -0.230 120.171 120.400 0.002 0.000 2.338 67 D HA -0.036 4.604 4.640 0.000 0.000 0.239 67 D C 0.929 177.235 176.300 0.009 0.000 1.095 67 D CA 0.361 54.365 54.000 0.007 0.000 0.888 67 D CB 0.275 41.077 40.800 0.002 0.000 0.899 67 D HN 0.048 nan 8.370 nan 0.000 0.525 68 R N 0.095 120.601 120.500 0.010 0.000 2.566 68 R HA 0.255 4.595 4.340 0.000 0.000 0.388 68 R C 0.234 176.568 176.300 0.058 0.000 0.989 68 R CA -0.177 55.931 56.100 0.014 0.000 1.164 68 R CB 0.938 31.222 30.300 -0.026 0.000 1.459 68 R HN 0.129 nan 8.270 nan 0.000 0.553 69 L N 0.981 122.235 121.223 0.052 0.000 2.439 69 L HA 0.405 4.745 4.340 0.000 0.000 0.259 69 L C -0.276 176.678 176.870 0.140 0.000 1.129 69 L CA -0.808 54.060 54.840 0.047 0.000 0.803 69 L CB 0.656 42.709 42.059 -0.010 0.000 1.161 69 L HN 0.044 nan 8.230 nan 0.000 0.462 70 Y N -1.401 118.898 120.300 -0.002 0.000 2.604 70 Y HA 0.356 4.906 4.550 0.000 0.000 0.331 70 Y C -1.053 174.841 175.900 -0.010 0.000 1.158 70 Y CA -1.310 56.791 58.100 0.002 0.000 1.056 70 Y CB 0.740 39.210 38.460 0.017 0.000 1.330 70 Y HN 0.079 nan 8.280 nan 0.000 0.457 71 V N 5.058 125.012 119.914 0.067 0.000 2.266 71 V HA 0.016 4.136 4.120 0.000 0.000 0.240 71 V C 1.471 177.517 176.094 -0.079 0.000 1.225 71 V CA 0.736 63.007 62.300 -0.049 0.000 1.237 71 V CB -0.463 31.390 31.823 0.049 0.000 1.343 71 V HN 0.828 nan 8.190 nan 0.000 0.496 72 K N 3.607 123.703 120.400 -0.507 0.000 2.113 72 K HA -0.052 4.268 4.320 0.000 0.000 0.208 72 K C 0.615 177.210 176.600 -0.007 0.000 1.047 72 K CA 1.686 57.786 56.287 -0.313 0.000 0.928 72 K CB 0.084 32.344 32.500 -0.399 0.000 0.716 72 K HN 0.768 nan 8.250 nan 0.000 0.446 73 A N -2.004 120.778 122.820 -0.062 0.000 2.566 73 A HA 0.750 5.070 4.320 0.000 0.000 0.290 73 A C -1.677 175.838 177.584 -0.114 0.000 1.071 73 A CA -0.538 51.484 52.037 -0.025 0.000 0.658 73 A CB 0.833 19.835 19.000 0.004 0.000 1.285 73 A HN 0.447 nan 8.150 nan 0.000 0.427 74 A N -0.287 122.464 122.820 -0.114 0.000 2.599 74 A HA 0.887 5.207 4.320 0.000 0.000 0.294 74 A C -1.185 176.346 177.584 -0.087 0.000 1.055 74 A CA 0.123 52.028 52.037 -0.219 0.000 0.683 74 A CB 0.587 19.531 19.000 -0.094 0.000 1.278 74 A HN 2.441 nan 8.150 nan 0.000 0.412 75 Y N -2.250 118.064 120.300 0.025 0.000 2.732 75 Y HA 0.665 5.215 4.550 0.000 0.000 0.342 75 Y C -1.531 174.389 175.900 0.034 0.000 1.203 75 Y CA -1.476 56.640 58.100 0.027 0.000 1.092 75 Y CB 1.021 39.495 38.460 0.023 0.000 1.345 75 Y HN 0.630 nan 8.280 nan 0.000 0.458 76 V N 2.146 122.251 119.914 0.318 0.000 2.443 76 V HA 0.367 4.487 4.120 0.000 0.000 0.293 76 V C -1.262 174.914 176.094 0.136 0.000 1.021 76 V CA -0.515 61.914 62.300 0.216 0.000 0.848 76 V CB 1.457 33.352 31.823 0.119 0.000 0.998 76 V HN 0.753 nan 8.190 nan 0.000 0.424 77 D N 2.574 123.057 120.400 0.138 0.000 2.181 77 D HA 0.419 5.059 4.640 0.000 0.000 0.248 77 D C -0.089 176.153 176.300 -0.097 0.000 1.020 77 D CA -0.350 53.658 54.000 0.014 0.000 0.891 77 D CB 1.667 42.490 40.800 0.038 0.000 1.187 77 D HN 0.668 nan 8.370 nan 0.000 0.443 78 E N 0.347 120.454 120.200 -0.155 0.000 2.331 78 E HA 0.540 4.890 4.350 0.000 0.000 0.272 78 E C -0.140 176.212 176.600 -0.413 0.000 1.036 78 E CA -0.638 55.629 56.400 -0.221 0.000 0.864 78 E CB 0.755 30.372 29.700 -0.138 0.000 1.035 78 E HN 0.498 nan 8.360 nan 0.000 0.408 79 G N 3.150 111.660 108.800 -0.485 0.000 2.601 79 G HA2 0.418 4.378 3.960 0.000 0.000 0.317 79 G HA3 0.418 4.378 3.960 0.000 0.000 0.317 79 G C -2.447 172.279 174.900 -0.291 0.000 1.246 79 G CA -1.497 43.271 45.100 -0.554 0.000 1.012 79 G HN 0.558 nan 8.290 nan 0.000 0.494 80 P HA 0.255 nan 4.420 nan 0.000 0.262 80 P C 0.019 177.209 177.300 -0.184 0.000 1.199 80 P CA 0.187 63.165 63.100 -0.204 0.000 0.763 80 P CB 0.836 32.405 31.700 -0.219 0.000 0.790 81 A N 5.217 127.960 122.820 -0.129 0.000 2.332 81 A HA 0.390 4.710 4.320 0.000 0.000 0.258 81 A C 0.388 177.922 177.584 -0.083 0.000 1.087 81 A CA -0.654 51.323 52.037 -0.100 0.000 0.802 81 A CB 0.140 19.094 19.000 -0.076 0.000 1.042 81 A HN 0.588 nan 8.150 nan 0.000 0.489 82 L N 2.072 123.256 121.223 -0.065 0.000 2.261 82 L HA 0.245 4.585 4.340 0.000 0.000 0.289 82 L C 0.063 176.912 176.870 -0.035 0.000 1.059 82 L CA -0.165 54.647 54.840 -0.047 0.000 0.816 82 L CB 0.677 42.715 42.059 -0.035 0.000 1.191 82 L HN 0.704 nan 8.230 nan 0.000 0.431 83 K N 4.598 124.980 120.400 -0.031 0.000 2.297 83 K HA 0.434 4.754 4.320 0.000 0.000 0.286 83 K C -0.384 176.206 176.600 -0.017 0.000 1.053 83 K CA -0.653 55.620 56.287 -0.024 0.000 0.940 83 K CB 1.071 33.557 32.500 -0.023 0.000 1.019 83 K HN 0.397 nan 8.250 nan 0.000 0.475 84 R N 1.224 121.715 120.500 -0.014 0.000 2.888 84 R HA 0.487 4.827 4.340 0.000 0.000 0.266 84 R C -0.676 175.619 176.300 -0.008 0.000 1.020 84 R CA -1.036 55.058 56.100 -0.010 0.000 0.963 84 R CB 1.473 31.768 30.300 -0.008 0.000 1.197 84 R HN 0.266 nan 8.270 nan 0.000 0.481 85 V N 1.985 121.895 119.914 -0.006 0.000 2.612 85 V HA 0.413 4.533 4.120 0.000 0.000 0.301 85 V C -0.408 175.684 176.094 -0.004 0.000 1.046 85 V CA -0.796 61.500 62.300 -0.005 0.000 0.946 85 V CB 1.629 33.450 31.823 -0.004 0.000 1.003 85 V HN 0.492 nan 8.190 nan 0.000 0.459 86 L N 7.150 128.371 121.223 -0.004 0.000 2.490 86 L HA 0.579 4.919 4.340 0.000 0.000 0.256 86 L C -2.560 174.308 176.870 -0.003 0.000 1.089 86 L CA -2.140 52.699 54.840 -0.003 0.000 0.916 86 L CB 1.516 43.572 42.059 -0.004 0.000 1.188 86 L HN 0.415 nan 8.230 nan 0.000 0.476 87 P HA 0.142 nan 4.420 nan 0.000 0.265 87 P C -0.780 176.519 177.300 -0.002 0.000 1.193 87 P CA 0.145 63.243 63.100 -0.002 0.000 0.765 87 P CB 0.815 32.514 31.700 -0.002 0.000 0.823 88 R N 1.472 121.970 120.500 -0.002 0.000 2.939 88 R HA 0.652 4.992 4.340 0.000 0.000 0.254 88 R C 0.004 176.303 176.300 -0.001 0.000 1.123 88 R CA -1.250 54.849 56.100 -0.002 0.000 1.020 88 R CB 0.611 30.910 30.300 -0.002 0.000 1.206 88 R HN 0.544 nan 8.270 nan 0.000 0.491 89 A N 1.181 124.000 122.820 -0.001 0.000 2.555 89 A HA 0.082 4.402 4.320 0.000 0.000 0.233 89 A C 0.411 177.994 177.584 -0.001 0.000 1.060 89 A CA 0.266 52.302 52.037 -0.001 0.000 0.759 89 A CB -0.009 18.990 19.000 -0.001 0.000 0.995 89 A HN 0.680 nan 8.150 nan 0.000 0.506 90 R N 0.047 120.547 120.500 -0.001 0.000 3.531 90 R HA -0.180 4.160 4.340 0.000 0.000 0.280 90 R C 0.813 177.112 176.300 -0.001 0.000 1.130 90 R CA 1.029 57.128 56.100 -0.001 0.000 0.757 90 R CB -2.307 27.993 30.300 -0.001 0.000 1.218 90 R HN 2.543 nan 8.270 nan 0.000 0.454 91 G N 0.734 109.534 108.800 -0.001 0.000 2.334 91 G HA2 -0.355 3.605 3.960 0.000 0.000 0.279 91 G HA3 -0.355 3.605 3.960 0.000 0.000 0.279 91 G C 0.731 175.630 174.900 -0.002 0.000 0.918 91 G CA 0.826 45.925 45.100 -0.001 0.000 1.314 91 G HN 0.570 nan 8.290 nan 0.000 0.463 92 R N 1.576 122.075 120.500 -0.002 0.000 2.103 92 R HA 0.474 4.814 4.340 0.000 0.000 0.212 92 R C 1.619 177.917 176.300 -0.003 0.000 1.107 92 R CA 0.955 57.053 56.100 -0.002 0.000 1.025 92 R CB -0.064 30.234 30.300 -0.002 0.000 0.929 92 R HN 1.920 nan 8.270 nan 0.000 0.456 93 A N 2.620 125.439 122.820 -0.003 0.000 1.616 93 A HA -0.147 4.173 4.320 0.000 0.000 0.208 93 A C -1.192 176.389 177.584 -0.004 0.000 1.293 93 A CA 0.780 52.815 52.037 -0.003 0.000 0.657 93 A CB -1.067 17.931 19.000 -0.003 0.000 1.154 93 A HN 0.451 nan 8.150 nan 0.000 0.202 94 D N 0.580 120.978 120.400 -0.005 0.000 2.268 94 D HA 0.677 5.317 4.640 0.000 0.000 0.249 94 D C 0.761 177.057 176.300 -0.007 0.000 1.008 94 D CA 0.290 54.286 54.000 -0.006 0.000 0.939 94 D CB 1.398 42.195 40.800 -0.006 0.000 1.170 94 D HN 0.967 nan 8.370 nan 0.000 0.468 95 I N -0.778 119.787 120.570 -0.008 0.000 2.330 95 I HA 0.475 4.645 4.170 0.000 0.000 0.289 95 I C -0.542 175.568 176.117 -0.011 0.000 1.001 95 I CA -0.906 60.388 61.300 -0.010 0.000 1.193 95 I CB 1.201 39.194 38.000 -0.011 0.000 1.345 95 I HN 0.082 nan 8.210 nan 0.000 0.461 96 I N 6.416 126.979 120.570 -0.011 0.000 2.342 96 I HA 0.293 4.463 4.170 0.000 0.000 0.291 96 I C -0.095 176.012 176.117 -0.016 0.000 1.010 96 I CA -0.116 61.177 61.300 -0.012 0.000 1.308 96 I CB 0.739 38.733 38.000 -0.009 0.000 1.400 96 I HN 0.566 nan 8.210 nan 0.000 0.488 97 K N 7.781 128.170 120.400 -0.019 0.000 2.284 97 K HA 0.261 4.581 4.320 0.000 0.000 0.287 97 K C -0.585 175.999 176.600 -0.027 0.000 1.081 97 K CA -0.552 55.720 56.287 -0.026 0.000 0.910 97 K CB 0.632 33.114 32.500 -0.030 0.000 1.088 97 K HN 0.420 nan 8.250 nan 0.000 0.478 98 K N 4.765 125.147 120.400 -0.029 0.000 2.231 98 K HA 0.156 4.477 4.320 0.000 0.000 0.275 98 K C 0.155 176.729 176.600 -0.043 0.000 1.105 98 K CA -0.488 55.782 56.287 -0.029 0.000 0.931 98 K CB 0.650 33.136 32.500 -0.022 0.000 1.296 98 K HN 0.312 nan 8.250 nan 0.000 0.446 99 R N 1.074 121.546 120.500 -0.046 0.000 2.801 99 R HA 0.128 4.468 4.340 0.000 0.000 0.273 99 R C 0.775 177.032 176.300 -0.071 0.000 1.080 99 R CA 0.121 56.183 56.100 -0.063 0.000 1.197 99 R CB 0.101 30.367 30.300 -0.057 0.000 1.109 99 R HN 0.635 nan 8.270 nan 0.000 0.535 100 T N -2.838 111.661 114.554 -0.091 0.000 2.933 100 T HA 0.521 4.871 4.350 0.000 0.000 0.305 100 T C -0.490 174.158 174.700 -0.087 0.000 1.092 100 T CA -0.795 61.256 62.100 -0.082 0.000 1.008 100 T CB 1.765 70.580 68.868 -0.088 0.000 1.102 100 T HN 0.363 nan 8.240 nan 0.000 0.469 101 S N 1.068 116.744 115.700 -0.040 0.000 2.664 101 S HA 0.557 5.027 4.470 0.000 0.000 0.304 101 S C -0.847 173.869 174.600 0.194 0.000 1.099 101 S CA -0.923 57.273 58.200 -0.007 0.000 1.003 101 S CB 0.791 63.977 63.200 -0.025 0.000 1.092 101 S HN 0.852 nan 8.310 nan 0.000 0.525 102 H N 0.702 119.793 119.070 0.035 0.000 2.675 102 H HA 0.348 4.904 4.556 0.000 0.000 0.258 102 H C -0.886 174.491 175.328 0.083 0.000 1.271 102 H CA -0.472 55.619 56.048 0.071 0.000 1.462 102 H CB 0.385 30.204 29.762 0.095 0.000 1.467 102 H HN 0.376 nan 8.280 nan 0.000 0.501 103 I N 3.344 124.009 120.570 0.158 0.000 2.311 103 I HA 0.063 4.233 4.170 0.000 0.000 0.297 103 I C 0.286 176.424 176.117 0.034 0.000 1.131 103 I CA 0.116 61.475 61.300 0.098 0.000 1.289 103 I CB 0.321 38.365 38.000 0.073 0.000 1.446 103 I HN 0.385 nan 8.210 nan 0.000 0.524 104 T N 5.829 120.376 114.554 -0.011 0.000 2.799 104 T HA 0.427 4.777 4.350 0.000 0.000 0.286 104 T C 0.033 174.501 174.700 -0.387 0.000 0.973 104 T CA -0.350 61.638 62.100 -0.186 0.000 1.035 104 T CB 1.857 70.604 68.868 -0.202 0.000 0.932 104 T HN 0.249 nan 8.240 nan 0.000 0.469 105 V N 5.745 125.495 119.914 -0.274 0.000 2.516 105 V HA 0.248 4.368 4.120 0.000 0.000 0.271 105 V C -0.189 175.777 176.094 -0.214 0.000 0.992 105 V CA -0.927 61.222 62.300 -0.251 0.000 0.857 105 V CB 0.703 32.438 31.823 -0.145 0.000 1.047 105 V HN 0.751 nan 8.190 nan 0.000 0.455 106 I N 4.054 124.477 120.570 -0.245 0.000 3.060 106 I HA 0.368 4.538 4.170 0.000 0.000 0.285 106 I C -0.062 175.930 176.117 -0.209 0.000 1.190 106 I CA -0.094 61.087 61.300 -0.198 0.000 1.363 106 I CB 0.703 38.601 38.000 -0.169 0.000 1.396 106 I HN 0.279 nan 8.210 nan 0.000 0.607 107 L N 1.795 122.878 121.223 -0.234 0.000 2.434 107 L HA 0.805 5.145 4.340 0.000 0.000 0.260 107 L C 0.063 176.716 176.870 -0.362 0.000 0.983 107 L CA -0.030 54.630 54.840 -0.299 0.000 0.820 107 L CB 1.960 43.894 42.059 -0.209 0.000 1.361 107 L HN 0.834 nan 8.230 nan 0.000 0.410 108 G N 0.862 109.312 108.800 -0.583 0.000 2.798 108 G HA2 0.567 4.527 3.960 0.000 0.000 0.286 108 G HA3 0.567 4.527 3.960 0.000 0.000 0.286 108 G C -1.235 173.505 174.900 -0.267 0.000 1.389 108 G CA -0.508 44.323 45.100 -0.450 0.000 0.894 108 G HN 0.353 nan 8.290 nan 0.000 0.488 109 E N 0.344 120.523 120.200 -0.035 0.000 2.338 109 E HA 0.096 4.446 4.350 0.000 0.000 0.272 109 E C 0.804 177.564 176.600 0.266 0.000 1.029 109 E CA -0.474 55.974 56.400 0.080 0.000 0.872 109 E CB 2.218 31.947 29.700 0.047 0.000 1.015 109 E HN 0.532 nan 8.360 nan 0.000 0.417 110 K N 3.399 123.934 120.400 0.225 0.000 2.001 110 K HA -0.259 4.061 4.320 0.000 0.000 0.223 110 K C 1.501 178.277 176.600 0.293 0.000 1.055 110 K CA 2.746 59.189 56.287 0.261 0.000 0.965 110 K CB 0.056 32.604 32.500 0.081 0.000 0.730 110 K HN 0.843 nan 8.250 nan 0.000 0.449 111 H N -7.291 111.819 119.070 0.067 0.000 2.028 111 H HA 0.118 4.674 4.556 0.000 0.000 0.114 111 H C 0.750 176.096 175.328 0.030 0.000 1.283 111 H CA 0.421 56.492 56.048 0.038 0.000 0.691 111 H CB -0.223 29.543 29.762 0.006 0.000 0.449 111 H HN 0.524 nan 8.280 nan 0.000 0.205 112 G N 1.910 110.436 108.800 -0.456 0.000 2.327 112 G HA2 0.176 4.136 3.960 0.000 0.000 0.159 112 G HA3 0.176 4.136 3.960 0.000 0.000 0.159 112 G C 0.242 175.147 174.900 0.009 0.000 1.056 112 G CA 1.080 46.057 45.100 -0.204 0.000 0.751 112 G HN 0.811 nan 8.290 nan 0.000 0.488 113 K N 0.000 120.525 120.400 0.209 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.414 56.287 0.212 0.000 0.838 113 K CB 0.000 32.665 32.500 0.275 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543