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 3i9e_1_S 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 E N 1.840 122.024 120.200 -0.028 0.000 2.423 2 E HA 0.889 5.239 4.350 -0.000 0.000 0.280 2 E C -1.890 174.581 176.600 -0.215 0.000 1.030 2 E CA -1.276 55.073 56.400 -0.085 0.000 0.812 2 E CB 1.900 31.562 29.700 -0.063 0.000 1.313 2 E HN 0.998 nan 8.360 nan 0.000 0.456 3 A N 1.757 124.439 122.820 -0.231 0.000 2.402 3 A HA 0.514 4.834 4.320 -0.000 0.000 0.291 3 A C -0.831 176.644 177.584 -0.182 0.000 1.051 3 A CA -0.914 50.921 52.037 -0.336 0.000 0.716 3 A CB 1.117 19.850 19.000 -0.445 0.000 1.223 3 A HN 0.642 nan 8.150 nan 0.000 0.425 4 K N 0.921 121.237 120.400 -0.140 0.000 2.132 4 K HA 0.888 5.208 4.320 -0.000 0.000 0.241 4 K C -0.311 176.244 176.600 -0.075 0.000 1.000 4 K CA -0.305 55.931 56.287 -0.085 0.000 0.911 4 K CB 1.945 34.413 32.500 -0.052 0.000 1.093 4 K HN 1.280 nan 8.250 nan 0.000 0.460 5 A N 2.336 125.114 122.820 -0.071 0.000 2.839 5 A HA 0.321 4.641 4.320 -0.000 0.000 0.303 5 A C -0.963 176.573 177.584 -0.080 0.000 1.181 5 A CA -0.766 51.232 52.037 -0.064 0.000 0.808 5 A CB -0.129 18.838 19.000 -0.055 0.000 1.391 5 A HN 0.660 nan 8.150 nan 0.000 0.433 6 I N 1.985 122.498 120.570 -0.094 0.000 2.352 6 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 6 I C 0.897 176.947 176.117 -0.112 0.000 1.036 6 I CA -0.137 61.087 61.300 -0.128 0.000 1.336 6 I CB 1.778 39.681 38.000 -0.162 0.000 1.407 6 I HN 0.621 nan 8.210 nan 0.000 0.497 7 A N 7.648 130.411 122.820 -0.094 0.000 2.366 7 A HA 0.449 4.769 4.320 -0.000 0.000 0.322 7 A C 0.240 177.786 177.584 -0.064 0.000 1.397 7 A CA -0.655 51.348 52.037 -0.056 0.000 0.984 7 A CB 0.021 19.013 19.000 -0.014 0.000 1.149 7 A HN 0.614 nan 8.150 nan 0.000 0.540 8 R N 1.271 121.704 120.500 -0.111 0.000 2.615 8 R HA 0.213 4.553 4.340 -0.000 0.000 0.270 8 R C -0.134 176.192 176.300 0.043 0.000 1.081 8 R CA -0.107 55.885 56.100 -0.179 0.000 1.154 8 R CB -0.062 29.931 30.300 -0.512 0.000 1.063 8 R HN 0.815 nan 8.270 nan 0.000 0.519 9 Y N -1.877 118.604 120.300 0.301 0.000 4.396 9 Y HA -0.267 4.283 4.550 -0.000 0.000 0.216 9 Y C 0.544 176.418 175.900 -0.043 0.000 1.080 9 Y CA -0.221 57.922 58.100 0.072 0.000 1.811 9 Y CB -1.790 36.708 38.460 0.062 0.000 1.591 9 Y HN 0.204 nan 8.280 nan 0.000 0.626 10 V N 2.139 122.073 119.914 0.034 0.000 2.452 10 V HA -0.107 4.013 4.120 -0.000 0.000 0.286 10 V C 1.277 177.253 176.094 -0.197 0.000 0.995 10 V CA 0.044 62.258 62.300 -0.143 0.000 1.116 10 V CB 0.547 32.212 31.823 -0.262 0.000 0.954 10 V HN 0.197 nan 8.190 nan 0.000 0.473 11 R N 5.788 126.178 120.500 -0.183 0.000 2.540 11 R HA 0.313 4.653 4.340 -0.000 0.000 0.317 11 R C -0.601 175.579 176.300 -0.200 0.000 1.233 11 R CA 0.370 56.381 56.100 -0.148 0.000 1.003 11 R CB -0.648 29.596 30.300 -0.094 0.000 1.034 11 R HN 0.798 nan 8.270 nan 0.000 0.483 12 I N 0.793 121.264 120.570 -0.165 0.000 2.714 12 I HA -0.027 4.143 4.170 -0.000 0.000 0.290 12 I C -1.179 174.890 176.117 -0.080 0.000 1.663 12 I CA -0.292 60.933 61.300 -0.124 0.000 1.011 12 I CB 2.039 39.925 38.000 -0.189 0.000 1.462 12 I HN 0.338 nan 8.210 nan 0.000 0.476 13 S N 7.771 123.448 115.700 -0.038 0.000 2.465 13 S HA 0.332 4.802 4.470 -0.000 0.000 0.280 13 S C -1.699 172.891 174.600 -0.017 0.000 1.232 13 S CA -0.878 57.306 58.200 -0.028 0.000 1.066 13 S CB 0.846 64.038 63.200 -0.013 0.000 0.929 13 S HN 0.505 nan 8.310 nan 0.000 0.494 14 P HA -0.261 nan 4.420 nan 0.000 0.209 14 P C 1.481 178.785 177.300 0.006 0.000 1.080 14 P CA 1.507 64.599 63.100 -0.015 0.000 0.971 14 P CB -0.035 31.652 31.700 -0.021 0.000 0.768 15 R N -0.485 120.019 120.500 0.007 0.000 2.204 15 R HA -0.256 4.084 4.340 -0.000 0.000 0.253 15 R C 2.060 178.373 176.300 0.022 0.000 1.172 15 R CA 1.958 58.068 56.100 0.015 0.000 0.994 15 R CB -0.336 29.971 30.300 0.012 0.000 0.874 15 R HN 0.017 nan 8.270 nan 0.000 0.462 16 K N -0.851 119.563 120.400 0.023 0.000 2.062 16 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 16 K C 1.745 178.374 176.600 0.048 0.000 1.051 16 K CA 1.193 57.501 56.287 0.035 0.000 0.941 16 K CB 0.157 32.680 32.500 0.038 0.000 0.719 16 K HN 0.009 nan 8.250 nan 0.000 0.440 17 V N 0.333 120.275 119.914 0.048 0.000 2.346 17 V HA -0.138 3.982 4.120 -0.000 0.000 0.244 17 V C 1.953 178.077 176.094 0.049 0.000 1.037 17 V CA 1.451 63.789 62.300 0.063 0.000 1.029 17 V CB -0.364 31.494 31.823 0.059 0.000 0.663 17 V HN 0.199 nan 8.190 nan 0.000 0.454 18 R N -0.216 120.306 120.500 0.037 0.000 2.174 18 R HA -0.232 4.108 4.340 -0.000 0.000 0.253 18 R C 2.000 178.325 176.300 0.041 0.000 1.165 18 R CA 1.349 57.473 56.100 0.039 0.000 0.984 18 R CB -0.862 29.461 30.300 0.039 0.000 0.873 18 R HN 0.292 nan 8.270 nan 0.000 0.456 19 L N -0.113 121.134 121.223 0.040 0.000 1.963 19 L HA -0.235 4.105 4.340 -0.000 0.000 0.220 19 L C 2.378 179.272 176.870 0.040 0.000 1.076 19 L CA 2.143 57.006 54.840 0.038 0.000 0.772 19 L CB -1.013 41.069 42.059 0.038 0.000 0.892 19 L HN 0.248 nan 8.230 nan 0.000 0.435 20 V N -3.127 116.814 119.914 0.046 0.000 2.591 20 V HA -0.087 4.033 4.120 -0.000 0.000 0.249 20 V C 2.141 178.260 176.094 0.041 0.000 1.053 20 V CA 1.243 63.570 62.300 0.044 0.000 1.068 20 V CB -0.486 31.367 31.823 0.050 0.000 0.689 20 V HN 0.174 nan 8.190 nan 0.000 0.462 21 V N 1.494 121.433 119.914 0.042 0.000 3.140 21 V HA -0.154 3.966 4.120 -0.000 0.000 0.269 21 V C 2.051 178.169 176.094 0.041 0.000 1.149 21 V CA 2.227 64.549 62.300 0.037 0.000 1.162 21 V CB -1.033 30.810 31.823 0.033 0.000 0.756 21 V HN 0.628 nan 8.190 nan 0.000 0.523 22 D N -1.140 119.285 120.400 0.041 0.000 2.366 22 D HA 0.072 4.712 4.640 -0.000 0.000 0.205 22 D C 1.685 178.006 176.300 0.036 0.000 1.022 22 D CA 0.200 54.224 54.000 0.040 0.000 0.868 22 D CB 0.449 41.272 40.800 0.038 0.000 0.953 22 D HN 0.308 nan 8.370 nan 0.000 0.514 23 L N 0.817 122.062 121.223 0.036 0.000 2.395 23 L HA 0.109 4.449 4.340 -0.000 0.000 0.218 23 L C 1.684 178.575 176.870 0.036 0.000 1.130 23 L CA 0.837 55.698 54.840 0.036 0.000 0.826 23 L CB 0.003 42.084 42.059 0.037 0.000 0.941 23 L HN 0.091 nan 8.230 nan 0.000 0.451 24 I N -4.225 116.365 120.570 0.034 0.000 4.050 24 I HA 0.249 4.419 4.170 -0.000 0.000 0.327 24 I C 0.705 176.841 176.117 0.032 0.000 1.473 24 I CA -0.554 60.766 61.300 0.033 0.000 1.124 24 I CB -0.000 38.015 38.000 0.025 0.000 1.129 24 I HN -0.114 nan 8.210 nan 0.000 0.428 25 R N 2.327 122.847 120.500 0.034 0.000 2.442 25 R HA 0.359 4.699 4.340 -0.000 0.000 0.291 25 R C 0.774 177.099 176.300 0.041 0.000 1.069 25 R CA 1.002 57.120 56.100 0.030 0.000 1.022 25 R CB 0.507 30.828 30.300 0.034 0.000 0.976 25 R HN 0.568 nan 8.270 nan 0.000 0.443 26 G N 3.852 112.671 108.800 0.033 0.000 2.370 26 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.295 26 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.295 26 G C -0.731 174.263 174.900 0.157 0.000 1.045 26 G CA 0.397 45.561 45.100 0.106 0.000 1.199 26 G HN 0.588 nan 8.290 nan 0.000 0.513 27 K N -0.602 119.888 120.400 0.150 0.000 2.495 27 K HA 0.638 4.958 4.320 -0.000 0.000 0.268 27 K C 0.104 176.801 176.600 0.162 0.000 1.008 27 K CA -0.594 55.776 56.287 0.138 0.000 0.882 27 K CB 1.627 34.177 32.500 0.082 0.000 1.443 27 K HN 0.403 nan 8.250 nan 0.000 0.447 28 S N 1.298 117.071 115.700 0.122 0.000 2.509 28 S HA -0.003 4.467 4.470 -0.000 0.000 0.287 28 S C 1.184 175.836 174.600 0.087 0.000 1.248 28 S CA -0.432 57.834 58.200 0.109 0.000 1.089 28 S CB -0.072 63.173 63.200 0.075 0.000 0.900 28 S HN 0.694 nan 8.310 nan 0.000 0.496 29 L N 4.176 125.452 121.223 0.088 0.000 2.357 29 L HA -0.129 4.211 4.340 -0.000 0.000 0.220 29 L C 2.392 179.286 176.870 0.040 0.000 1.123 29 L CA 1.938 56.810 54.840 0.054 0.000 0.782 29 L CB -0.261 41.825 42.059 0.044 0.000 0.910 29 L HN 0.878 nan 8.230 nan 0.000 0.442 30 E N -0.259 119.969 120.200 0.045 0.000 2.086 30 E HA -0.220 4.130 4.350 -0.000 0.000 0.190 30 E C 1.845 178.471 176.600 0.043 0.000 0.975 30 E CA 0.962 57.384 56.400 0.038 0.000 0.813 30 E CB 0.066 29.788 29.700 0.037 0.000 0.768 30 E HN 0.647 nan 8.360 nan 0.000 0.457 31 E N 0.394 120.623 120.200 0.049 0.000 2.007 31 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 31 E C 2.004 178.633 176.600 0.049 0.000 0.999 31 E CA 1.112 57.542 56.400 0.050 0.000 0.811 31 E CB -0.163 29.569 29.700 0.053 0.000 0.762 31 E HN 0.269 nan 8.360 nan 0.000 0.450 32 A N 1.452 124.299 122.820 0.045 0.000 1.859 32 A HA -0.336 3.984 4.320 -0.000 0.000 0.218 32 A C 2.010 179.610 177.584 0.027 0.000 1.242 32 A CA 2.303 54.361 52.037 0.035 0.000 0.661 32 A CB -0.981 18.036 19.000 0.027 0.000 0.842 32 A HN 0.233 nan 8.150 nan 0.000 0.455 33 R N -0.633 119.877 120.500 0.017 0.000 2.224 33 R HA -0.313 4.027 4.340 -0.000 0.000 0.255 33 R C 2.089 178.397 176.300 0.012 0.000 1.130 33 R CA 2.373 58.474 56.100 0.003 0.000 0.957 33 R CB -0.805 29.497 30.300 0.004 0.000 0.907 33 R HN 0.783 nan 8.270 nan 0.000 0.446 34 N N -0.136 118.591 118.700 0.046 0.000 2.022 34 N HA -0.144 4.596 4.740 -0.000 0.000 0.195 34 N C 1.887 177.467 175.510 0.117 0.000 1.063 34 N CA 1.773 54.881 53.050 0.097 0.000 0.851 34 N CB -0.266 38.288 38.487 0.111 0.000 1.050 34 N HN 0.108 nan 8.380 nan 0.000 0.425 35 I N 1.187 121.815 120.570 0.097 0.000 2.132 35 I HA -0.406 3.764 4.170 -0.000 0.000 0.238 35 I C 2.095 178.257 176.117 0.075 0.000 1.012 35 I CA 1.396 62.753 61.300 0.094 0.000 1.288 35 I CB -0.708 37.329 38.000 0.062 0.000 0.997 35 I HN 0.208 nan 8.210 nan 0.000 0.402 36 L N -0.099 121.142 121.223 0.030 0.000 1.997 36 L HA -0.289 4.051 4.340 -0.000 0.000 0.216 36 L C 2.772 179.615 176.870 -0.044 0.000 1.074 36 L CA 1.928 56.766 54.840 -0.004 0.000 0.763 36 L CB -0.790 41.253 42.059 -0.027 0.000 0.890 36 L HN 0.280 nan 8.230 nan 0.000 0.434 37 R N 0.120 120.560 120.500 -0.100 0.000 2.154 37 R HA -0.220 4.120 4.340 -0.000 0.000 0.248 37 R C 0.288 176.331 176.300 -0.429 0.000 1.155 37 R CA 1.599 57.531 56.100 -0.280 0.000 0.979 37 R CB -0.320 29.766 30.300 -0.357 0.000 0.869 37 R HN 0.345 nan 8.270 nan 0.000 0.452 38 Y N -0.334 119.968 120.300 0.003 0.000 2.635 38 Y HA 0.393 4.943 4.550 -0.000 0.000 0.373 38 Y C -0.822 175.082 175.900 0.006 0.000 1.000 38 Y CA -0.455 57.647 58.100 0.005 0.000 1.219 38 Y CB 1.117 39.580 38.460 0.005 0.000 1.294 38 Y HN -0.162 nan 8.280 nan 0.000 0.612 39 T N 0.654 115.262 114.554 0.090 0.000 3.031 39 T HA 0.099 4.449 4.350 -0.000 0.000 0.305 39 T C -0.506 174.220 174.700 0.045 0.000 0.985 39 T CA -0.891 61.250 62.100 0.070 0.000 1.008 39 T CB 0.589 69.489 68.868 0.053 0.000 1.005 39 T HN 0.174 nan 8.240 nan 0.000 0.444 40 N N 4.197 122.925 118.700 0.047 0.000 2.819 40 N HA 0.149 4.889 4.740 -0.000 0.000 0.284 40 N C -0.813 174.714 175.510 0.028 0.000 1.196 40 N CA 0.253 53.323 53.050 0.033 0.000 1.114 40 N CB -0.052 38.456 38.487 0.035 0.000 1.437 40 N HN 0.307 nan 8.380 nan 0.000 0.518 41 K N 1.226 121.640 120.400 0.023 0.000 2.575 41 K HA 0.069 4.389 4.320 -0.000 0.000 0.255 41 K C 0.392 177.008 176.600 0.026 0.000 0.953 41 K CA -0.542 55.764 56.287 0.031 0.000 0.840 41 K CB 1.388 33.914 32.500 0.043 0.000 1.303 41 K HN 0.257 nan 8.250 nan 0.000 0.438 42 R N 1.521 122.040 120.500 0.032 0.000 2.133 42 R HA -0.176 4.164 4.340 -0.000 0.000 0.247 42 R C 1.681 178.017 176.300 0.060 0.000 1.151 42 R CA 2.577 58.688 56.100 0.019 0.000 0.971 42 R CB -0.414 29.941 30.300 0.091 0.000 0.866 42 R HN 0.862 nan 8.270 nan 0.000 0.447 43 G N -0.010 108.885 108.800 0.158 0.000 2.476 43 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 43 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 43 G C 1.513 176.497 174.900 0.140 0.000 1.164 43 G CA 1.108 46.350 45.100 0.236 0.000 0.768 43 G HN 0.549 nan 8.290 nan 0.000 0.560 44 A N 0.612 123.470 122.820 0.064 0.000 1.883 44 A HA -0.317 4.003 4.320 -0.000 0.000 0.222 44 A C 2.116 179.696 177.584 -0.007 0.000 1.339 44 A CA 2.401 54.453 52.037 0.025 0.000 0.692 44 A CB -1.352 17.652 19.000 0.008 0.000 0.845 44 A HN 0.694 nan 8.150 nan 0.000 0.467 45 Y N -0.352 119.819 120.300 -0.216 0.000 1.967 45 Y HA -0.372 4.178 4.550 0.000 0.000 0.260 45 Y C 2.118 177.842 175.900 -0.293 0.000 1.181 45 Y CA 2.794 60.689 58.100 -0.341 0.000 1.097 45 Y CB -0.834 37.260 38.460 -0.609 0.000 0.934 45 Y HN 0.312 nan 8.280 nan 0.000 0.492 46 F N -0.808 119.270 119.950 0.214 0.000 2.091 46 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 46 F C 2.517 178.285 175.800 -0.054 0.000 1.103 46 F CA 1.552 59.594 58.000 0.070 0.000 1.228 46 F CB -1.542 37.540 39.000 0.137 0.000 0.984 46 F HN -0.023 nan 8.300 nan 0.000 0.477 47 V N 0.042 120.030 119.914 0.123 0.000 2.287 47 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 47 V C 2.582 178.655 176.094 -0.035 0.000 1.053 47 V CA 1.706 64.028 62.300 0.037 0.000 1.027 47 V CB -1.324 30.519 31.823 0.033 0.000 0.646 47 V HN 0.391 nan 8.190 nan 0.000 0.447 48 A N -0.283 122.485 122.820 -0.086 0.000 1.848 48 A HA -0.348 3.972 4.320 -0.000 0.000 0.217 48 A C 2.197 179.690 177.584 -0.152 0.000 1.220 48 A CA 2.578 54.537 52.037 -0.130 0.000 0.645 48 A CB -0.853 18.031 19.000 -0.194 0.000 0.842 48 A HN 0.503 nan 8.150 nan 0.000 0.451 49 K N -1.089 119.157 120.400 -0.257 0.000 2.108 49 K HA -0.254 4.066 4.320 -0.000 0.000 0.219 49 K C 1.940 178.478 176.600 -0.103 0.000 1.054 49 K CA 2.096 58.254 56.287 -0.216 0.000 0.945 49 K CB -0.769 31.572 32.500 -0.266 0.000 0.728 49 K HN 0.332 nan 8.250 nan 0.000 0.462 50 V N 1.794 121.669 119.914 -0.064 0.000 2.244 50 V HA -0.260 3.860 4.120 -0.000 0.000 0.244 50 V C 2.301 178.363 176.094 -0.053 0.000 1.042 50 V CA 1.530 63.803 62.300 -0.046 0.000 1.006 50 V CB -0.474 31.327 31.823 -0.037 0.000 0.641 50 V HN 0.375 nan 8.190 nan 0.000 0.446 51 L N 0.335 121.527 121.223 -0.053 0.000 1.976 51 L HA -0.285 4.055 4.340 -0.000 0.000 0.223 51 L C 2.525 179.367 176.870 -0.047 0.000 1.081 51 L CA 2.769 57.581 54.840 -0.047 0.000 0.784 51 L CB -1.127 40.907 42.059 -0.042 0.000 0.896 51 L HN 0.434 nan 8.230 nan 0.000 0.438 52 E N -0.695 119.471 120.200 -0.056 0.000 2.273 52 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 52 E C 2.348 178.923 176.600 -0.041 0.000 1.002 52 E CA 1.352 57.722 56.400 -0.050 0.000 0.828 52 E CB -0.086 29.574 29.700 -0.067 0.000 0.747 52 E HN 0.496 nan 8.360 nan 0.000 0.491 53 S N -1.323 114.351 115.700 -0.044 0.000 2.388 53 S HA 0.049 4.519 4.470 -0.000 0.000 0.223 53 S C 1.947 176.529 174.600 -0.030 0.000 1.034 53 S CA 0.820 59.000 58.200 -0.033 0.000 0.963 53 S CB -0.176 63.004 63.200 -0.033 0.000 0.827 53 S HN 0.383 nan 8.310 nan 0.000 0.481 54 A N 1.396 124.192 122.820 -0.040 0.000 1.969 54 A HA 0.275 4.595 4.320 -0.000 0.000 0.218 54 A C 2.380 179.941 177.584 -0.037 0.000 1.169 54 A CA 1.624 53.633 52.037 -0.047 0.000 0.635 54 A CB -1.223 17.740 19.000 -0.062 0.000 0.810 54 A HN 0.685 nan 8.150 nan 0.000 0.445 55 A N 0.266 123.069 122.820 -0.028 0.000 1.873 55 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 55 A C 2.545 180.126 177.584 -0.006 0.000 1.193 55 A CA 2.523 54.551 52.037 -0.016 0.000 0.629 55 A CB -1.204 17.788 19.000 -0.014 0.000 0.826 55 A HN 1.120 nan 8.150 nan 0.000 0.447 56 A N 0.033 122.849 122.820 -0.006 0.000 1.883 56 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 56 A C 1.932 179.529 177.584 0.022 0.000 1.186 56 A CA 1.822 53.862 52.037 0.005 0.000 0.624 56 A CB -1.021 17.979 19.000 0.000 0.000 0.822 56 A HN 0.749 nan 8.150 nan 0.000 0.444 57 N N 0.055 118.766 118.700 0.019 0.000 2.104 57 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 57 N C 2.031 177.592 175.510 0.086 0.000 1.024 57 N CA 0.973 54.056 53.050 0.055 0.000 0.853 57 N CB -0.288 38.208 38.487 0.015 0.000 1.008 57 N HN 0.529 nan 8.380 nan 0.000 0.424 58 A N 1.326 124.154 122.820 0.014 0.000 1.849 58 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 58 A C 2.420 180.047 177.584 0.072 0.000 1.202 58 A CA 1.533 53.580 52.037 0.016 0.000 0.629 58 A CB -1.130 17.866 19.000 -0.005 0.000 0.834 58 A HN 0.084 nan 8.150 nan 0.000 0.447 59 V N 0.574 120.516 119.914 0.047 0.000 2.246 59 V HA -0.363 3.757 4.120 -0.000 0.000 0.237 59 V C 2.182 178.309 176.094 0.055 0.000 1.025 59 V CA 2.392 64.718 62.300 0.043 0.000 0.993 59 V CB -1.244 30.594 31.823 0.025 0.000 0.642 59 V HN 0.710 nan 8.190 nan 0.000 0.466 60 N N -0.013 118.714 118.700 0.046 0.000 2.187 60 N HA -0.249 4.491 4.740 -0.000 0.000 0.194 60 N C 1.427 176.959 175.510 0.037 0.000 1.002 60 N CA 2.011 55.084 53.050 0.038 0.000 0.882 60 N CB -0.193 38.313 38.487 0.031 0.000 1.003 60 N HN 0.636 nan 8.380 nan 0.000 0.443 61 N N -1.750 117.006 118.700 0.093 0.000 2.460 61 N HA 0.037 4.777 4.740 -0.000 0.000 0.193 61 N C 0.175 175.592 175.510 -0.154 0.000 1.080 61 N CA 0.201 53.244 53.050 -0.011 0.000 0.869 61 N CB 0.442 38.932 38.487 0.006 0.000 1.201 61 N HN 0.224 nan 8.380 nan 0.000 0.457 62 H N 0.935 120.005 119.070 -0.001 0.000 2.592 62 H HA 0.189 4.745 4.556 -0.000 0.000 0.279 62 H C -0.995 174.335 175.328 0.003 0.000 1.089 62 H CA -0.597 55.452 56.048 0.001 0.000 1.150 62 H CB 0.038 29.802 29.762 0.002 0.000 1.575 62 H HN 0.026 nan 8.280 nan 0.000 0.547 63 D N 1.218 121.674 120.400 0.093 0.000 3.845 63 D HA -0.224 4.416 4.640 -0.000 0.000 0.227 63 D C 0.252 176.588 176.300 0.059 0.000 1.092 63 D CA 0.669 54.701 54.000 0.054 0.000 1.148 63 D CB -0.649 40.170 40.800 0.031 0.000 0.803 63 D HN 0.522 nan 8.370 nan 0.000 0.395 64 M N 0.606 120.236 119.600 0.050 0.000 2.327 64 M HA 0.120 4.600 4.480 -0.000 0.000 0.365 64 M C 0.131 176.446 176.300 0.024 0.000 0.992 64 M CA -0.356 54.968 55.300 0.040 0.000 0.985 64 M CB 0.733 33.360 32.600 0.045 0.000 1.673 64 M HN 0.274 nan 8.290 nan 0.000 0.586 65 L N 1.948 123.181 121.223 0.017 0.000 3.634 65 L HA -0.273 4.067 4.340 -0.000 0.000 0.647 65 L C 1.298 178.173 176.870 0.008 0.000 1.199 65 L CA 0.342 55.186 54.840 0.006 0.000 1.027 65 L CB -1.480 40.575 42.059 -0.006 0.000 1.511 65 L HN 0.518 nan 8.230 nan 0.000 0.855 66 E N 2.191 122.398 120.200 0.012 0.000 2.237 66 E HA -0.316 4.034 4.350 -0.000 0.000 0.249 66 E C 0.702 177.311 176.600 0.015 0.000 1.035 66 E CA 2.520 58.929 56.400 0.015 0.000 0.992 66 E CB -0.041 29.666 29.700 0.011 0.000 0.899 66 E HN 0.801 nan 8.360 nan 0.000 0.525 67 D N 0.137 120.542 120.400 0.008 0.000 2.836 67 D HA -0.073 4.567 4.640 -0.000 0.000 0.221 67 D C 0.764 177.060 176.300 -0.008 0.000 1.062 67 D CA 0.640 54.643 54.000 0.006 0.000 1.264 67 D CB -0.214 40.587 40.800 0.002 0.000 1.161 67 D HN 0.258 nan 8.370 nan 0.000 0.451 68 R N -0.159 120.340 120.500 -0.001 0.000 2.344 68 R HA 0.060 4.400 4.340 -0.000 0.000 0.186 68 R C -1.269 175.040 176.300 0.015 0.000 0.603 68 R CA -0.255 55.826 56.100 -0.033 0.000 0.827 68 R CB 0.067 30.331 30.300 -0.062 0.000 1.419 68 R HN 0.243 nan 8.270 nan 0.000 0.489 69 L N -0.199 121.071 121.223 0.079 0.000 2.342 69 L HA 0.672 5.012 4.340 -0.000 0.000 0.271 69 L C -0.301 176.732 176.870 0.272 0.000 1.008 69 L CA -1.326 53.627 54.840 0.187 0.000 0.818 69 L CB 0.555 42.684 42.059 0.117 0.000 1.296 69 L HN 0.094 nan 8.230 nan 0.000 0.427 70 Y N -1.324 118.985 120.300 0.014 0.000 2.773 70 Y HA 0.884 5.434 4.550 -0.000 0.000 0.323 70 Y C -0.436 175.473 175.900 0.014 0.000 1.183 70 Y CA -1.795 56.317 58.100 0.020 0.000 1.144 70 Y CB 1.499 39.979 38.460 0.033 0.000 1.340 70 Y HN 0.220 nan 8.280 nan 0.000 0.531 71 V N 2.547 122.362 119.914 -0.166 0.000 2.153 71 V HA 0.081 4.201 4.120 -0.000 0.000 0.250 71 V C 1.254 177.075 176.094 -0.454 0.000 1.334 71 V CA -0.193 61.958 62.300 -0.248 0.000 1.249 71 V CB -0.202 31.576 31.823 -0.074 0.000 1.371 71 V HN 0.882 nan 8.190 nan 0.000 0.498 72 K N 2.636 122.556 120.400 -0.799 0.000 2.074 72 K HA -0.078 4.242 4.320 -0.000 0.000 0.209 72 K C 0.742 177.195 176.600 -0.245 0.000 1.048 72 K CA 1.661 57.552 56.287 -0.660 0.000 0.926 72 K CB 0.137 32.331 32.500 -0.510 0.000 0.713 72 K HN 0.728 nan 8.250 nan 0.000 0.444 73 A N -0.697 122.028 122.820 -0.158 0.000 2.574 73 A HA 0.724 5.044 4.320 -0.000 0.000 0.297 73 A C -1.585 176.034 177.584 0.058 0.000 1.062 73 A CA -0.377 51.640 52.037 -0.033 0.000 0.686 73 A CB 1.981 20.967 19.000 -0.022 0.000 1.285 73 A HN 0.281 nan 8.150 nan 0.000 0.403 74 A N 0.457 123.374 122.820 0.162 0.000 2.609 74 A HA 1.027 5.347 4.320 -0.000 0.000 0.291 74 A C -1.397 176.434 177.584 0.411 0.000 1.096 74 A CA -0.100 52.052 52.037 0.191 0.000 0.684 74 A CB 1.319 20.356 19.000 0.063 0.000 1.282 74 A HN 2.501 nan 8.150 nan 0.000 0.412 75 Y N -2.693 117.598 120.300 -0.015 0.000 2.384 75 Y HA 0.437 4.987 4.550 -0.000 0.000 0.338 75 Y C -1.595 174.306 175.900 0.003 0.000 1.417 75 Y CA -0.856 57.241 58.100 -0.005 0.000 1.529 75 Y CB -0.465 37.990 38.460 -0.009 0.000 1.280 75 Y HN 1.458 nan 8.280 nan 0.000 0.480 76 V N 3.511 123.392 119.914 -0.055 0.000 2.539 76 V HA 0.738 4.858 4.120 -0.000 0.000 0.292 76 V C -0.937 175.150 176.094 -0.011 0.000 1.045 76 V CA 0.017 62.256 62.300 -0.102 0.000 0.945 76 V CB 1.604 33.402 31.823 -0.042 0.000 0.993 76 V HN 0.844 nan 8.190 nan 0.000 0.464 77 D N 3.110 123.501 120.400 -0.015 0.000 2.252 77 D HA 0.392 5.032 4.640 -0.000 0.000 0.245 77 D C -0.645 175.655 176.300 -0.002 0.000 1.009 77 D CA -0.257 53.777 54.000 0.057 0.000 0.870 77 D CB 1.855 42.728 40.800 0.121 0.000 1.251 77 D HN 0.778 nan 8.370 nan 0.000 0.460 78 E N 0.228 120.420 120.200 -0.012 0.000 2.366 78 E HA 0.445 4.795 4.350 -0.000 0.000 0.266 78 E C -0.188 176.299 176.600 -0.189 0.000 1.015 78 E CA -0.156 56.196 56.400 -0.081 0.000 0.906 78 E CB 0.454 30.137 29.700 -0.028 0.000 0.979 78 E HN 0.445 nan 8.360 nan 0.000 0.443 79 G N 4.556 113.145 108.800 -0.351 0.000 2.489 79 G HA2 0.478 4.438 3.960 -0.000 0.000 0.327 79 G HA3 0.478 4.438 3.960 -0.000 0.000 0.327 79 G C -2.442 172.375 174.900 -0.139 0.000 1.189 79 G CA -1.792 43.029 45.100 -0.466 0.000 0.962 79 G HN 0.603 nan 8.290 nan 0.000 0.486 80 P HA 0.130 nan 4.420 nan 0.000 0.259 80 P C 0.146 177.429 177.300 -0.027 0.000 1.163 80 P CA 0.298 63.401 63.100 0.005 0.000 0.760 80 P CB 0.644 32.370 31.700 0.043 0.000 0.762 81 A N 4.076 126.879 122.820 -0.029 0.000 2.272 81 A HA 0.474 4.794 4.320 -0.000 0.000 0.275 81 A C -0.267 177.296 177.584 -0.034 0.000 1.096 81 A CA -0.463 51.553 52.037 -0.034 0.000 0.822 81 A CB 0.111 19.094 19.000 -0.028 0.000 1.088 81 A HN 0.474 nan 8.150 nan 0.000 0.495 82 L N 1.335 122.537 121.223 -0.035 0.000 2.301 82 L HA 0.284 4.624 4.340 -0.000 0.000 0.278 82 L C -0.051 176.803 176.870 -0.026 0.000 1.022 82 L CA 0.228 55.047 54.840 -0.034 0.000 0.854 82 L CB 0.991 43.028 42.059 -0.038 0.000 1.226 82 L HN 0.596 nan 8.230 nan 0.000 0.429 83 K N 3.729 124.115 120.400 -0.023 0.000 2.315 83 K HA 0.347 4.667 4.320 -0.000 0.000 0.291 83 K C -0.050 176.540 176.600 -0.017 0.000 1.074 83 K CA -0.461 55.815 56.287 -0.018 0.000 0.936 83 K CB 0.542 33.033 32.500 -0.015 0.000 1.049 83 K HN 0.229 nan 8.250 nan 0.000 0.471 84 R N 1.028 121.519 120.500 -0.015 0.000 2.856 84 R HA 0.471 4.811 4.340 -0.000 0.000 0.258 84 R C -0.778 175.516 176.300 -0.011 0.000 1.066 84 R CA -1.008 55.084 56.100 -0.014 0.000 1.045 84 R CB 1.410 31.701 30.300 -0.014 0.000 1.178 84 R HN 0.245 nan 8.270 nan 0.000 0.499 85 V N 2.392 122.300 119.914 -0.010 0.000 2.435 85 V HA 0.395 4.515 4.120 -0.000 0.000 0.290 85 V C -0.916 175.174 176.094 -0.007 0.000 1.030 85 V CA -0.817 61.478 62.300 -0.008 0.000 0.881 85 V CB 1.580 33.399 31.823 -0.007 0.000 0.983 85 V HN 0.422 nan 8.190 nan 0.000 0.445 86 L N 9.233 130.452 121.223 -0.006 0.000 2.295 86 L HA 0.628 4.968 4.340 -0.000 0.000 0.281 86 L C -2.303 174.565 176.870 -0.004 0.000 1.018 86 L CA -2.216 52.621 54.840 -0.005 0.000 0.841 86 L CB 1.498 43.554 42.059 -0.005 0.000 1.218 86 L HN 0.402 nan 8.230 nan 0.000 0.424 87 P HA 0.190 nan 4.420 nan 0.000 0.268 87 P C -0.728 176.571 177.300 -0.003 0.000 1.204 87 P CA -0.212 62.886 63.100 -0.003 0.000 0.768 87 P CB 1.350 33.048 31.700 -0.003 0.000 0.842 88 R N 2.080 122.578 120.500 -0.003 0.000 2.943 88 R HA 0.728 5.068 4.340 -0.000 0.000 0.246 88 R C -0.336 175.963 176.300 -0.002 0.000 1.201 88 R CA -1.092 55.007 56.100 -0.002 0.000 1.056 88 R CB 0.662 30.961 30.300 -0.002 0.000 1.243 88 R HN 0.539 nan 8.270 nan 0.000 0.498 89 A N 0.872 123.691 122.820 -0.002 0.000 2.425 89 A HA 0.348 4.668 4.320 -0.000 0.000 0.249 89 A C -0.506 177.077 177.584 -0.001 0.000 1.084 89 A CA 0.048 52.084 52.037 -0.001 0.000 0.781 89 A CB -0.047 18.953 19.000 -0.001 0.000 1.019 89 A HN 0.756 nan 8.150 nan 0.000 0.490 90 R N 0.787 121.286 120.500 -0.001 0.000 3.322 90 R HA -0.173 4.167 4.340 -0.000 0.000 0.266 90 R C 0.912 177.211 176.300 -0.001 0.000 1.072 90 R CA 0.683 56.782 56.100 -0.001 0.000 0.715 90 R CB -2.430 27.870 30.300 -0.001 0.000 1.199 90 R HN 2.457 nan 8.270 nan 0.000 0.421 91 G N 0.095 108.894 108.800 -0.002 0.000 2.283 91 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.280 91 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.280 91 G C 0.934 175.833 174.900 -0.002 0.000 1.029 91 G CA 0.924 46.023 45.100 -0.002 0.000 0.840 91 G HN 0.567 nan 8.290 nan 0.000 0.505 92 R N 0.499 120.998 120.500 -0.002 0.000 2.064 92 R HA 0.376 4.716 4.340 -0.000 0.000 0.228 92 R C 1.650 177.948 176.300 -0.002 0.000 1.144 92 R CA 1.367 57.466 56.100 -0.002 0.000 0.932 92 R CB -0.335 29.964 30.300 -0.002 0.000 0.833 92 R HN 1.846 nan 8.270 nan 0.000 0.429 93 A N 1.652 124.470 122.820 -0.003 0.000 2.379 93 A HA -0.134 4.186 4.320 -0.000 0.000 0.665 93 A C -1.214 176.368 177.584 -0.003 0.000 0.178 93 A CA 0.649 52.684 52.037 -0.003 0.000 0.125 93 A CB -0.700 18.298 19.000 -0.003 0.000 3.856 93 A HN 0.479 nan 8.150 nan 0.000 0.531 94 D N 0.466 120.864 120.400 -0.004 0.000 2.477 94 D HA 0.668 5.308 4.640 -0.000 0.000 0.234 94 D C -0.014 176.283 176.300 -0.005 0.000 1.048 94 D CA 0.117 54.114 54.000 -0.004 0.000 0.959 94 D CB 1.336 42.134 40.800 -0.003 0.000 1.408 94 D HN 1.010 nan 8.370 nan 0.000 0.496 95 I N -0.620 119.947 120.570 -0.005 0.000 2.310 95 I HA 0.414 4.584 4.170 -0.000 0.000 0.287 95 I C -0.027 176.085 176.117 -0.007 0.000 1.073 95 I CA -0.460 60.836 61.300 -0.007 0.000 1.216 95 I CB 0.531 38.527 38.000 -0.007 0.000 1.415 95 I HN 0.208 nan 8.210 nan 0.000 0.480 96 I N 6.934 127.499 120.570 -0.008 0.000 2.416 96 I HA 0.258 4.428 4.170 -0.000 0.000 0.288 96 I C 0.084 176.195 176.117 -0.011 0.000 1.051 96 I CA -0.379 60.916 61.300 -0.008 0.000 1.375 96 I CB 0.496 38.492 38.000 -0.008 0.000 1.407 96 I HN 0.723 nan 8.210 nan 0.000 0.516 97 K N 7.884 128.277 120.400 -0.012 0.000 2.367 97 K HA 0.399 4.719 4.320 -0.000 0.000 0.263 97 K C -1.112 175.477 176.600 -0.018 0.000 1.000 97 K CA -0.907 55.371 56.287 -0.015 0.000 0.891 97 K CB 1.102 33.593 32.500 -0.015 0.000 1.117 97 K HN 0.328 nan 8.250 nan 0.000 0.443 98 K N 4.212 124.599 120.400 -0.022 0.000 2.315 98 K HA 0.134 4.454 4.320 -0.000 0.000 0.291 98 K C -0.058 176.521 176.600 -0.034 0.000 1.074 98 K CA -0.146 56.125 56.287 -0.026 0.000 0.936 98 K CB 0.610 33.094 32.500 -0.027 0.000 1.049 98 K HN 0.506 nan 8.250 nan 0.000 0.471 99 R N 0.465 120.944 120.500 -0.036 0.000 2.580 99 R HA 0.263 4.603 4.340 -0.000 0.000 0.267 99 R C 0.360 176.621 176.300 -0.064 0.000 1.125 99 R CA -0.031 56.041 56.100 -0.047 0.000 1.188 99 R CB 0.737 31.011 30.300 -0.043 0.000 1.155 99 R HN 0.504 nan 8.270 nan 0.000 0.586 100 T N -0.553 113.950 114.554 -0.085 0.000 2.933 100 T HA 0.415 4.765 4.350 -0.000 0.000 0.305 100 T C -1.024 173.574 174.700 -0.171 0.000 1.092 100 T CA -0.516 61.520 62.100 -0.106 0.000 1.008 100 T CB 1.259 70.088 68.868 -0.065 0.000 1.102 100 T HN 0.439 nan 8.240 nan 0.000 0.469 101 S N 2.036 117.639 115.700 -0.163 0.000 2.638 101 S HA 0.524 4.994 4.470 -0.000 0.000 0.298 101 S C -0.991 173.533 174.600 -0.126 0.000 1.111 101 S CA -0.627 57.471 58.200 -0.170 0.000 1.027 101 S CB 0.713 63.851 63.200 -0.104 0.000 1.064 101 S HN 0.771 nan 8.310 nan 0.000 0.525 102 H N 1.096 120.097 119.070 -0.114 0.000 2.645 102 H HA 0.370 4.926 4.556 -0.000 0.000 0.257 102 H C -0.770 174.442 175.328 -0.193 0.000 1.269 102 H CA -0.494 55.453 56.048 -0.169 0.000 1.409 102 H CB 0.323 29.979 29.762 -0.176 0.000 1.434 102 H HN 0.380 nan 8.280 nan 0.000 0.505 103 I N 3.052 123.584 120.570 -0.063 0.000 2.322 103 I HA 0.125 4.295 4.170 -0.000 0.000 0.292 103 I C 0.232 176.219 176.117 -0.217 0.000 1.060 103 I CA -0.103 61.116 61.300 -0.135 0.000 1.309 103 I CB 0.751 38.712 38.000 -0.064 0.000 1.415 103 I HN 0.390 nan 8.210 nan 0.000 0.492 104 T N 5.835 120.143 114.554 -0.410 0.000 2.867 104 T HA 0.550 4.900 4.350 -0.000 0.000 0.282 104 T C -0.107 174.426 174.700 -0.280 0.000 1.000 104 T CA -0.511 61.332 62.100 -0.427 0.000 1.042 104 T CB 2.088 70.481 68.868 -0.792 0.000 0.973 104 T HN 0.299 nan 8.240 nan 0.000 0.465 105 V N 4.671 124.502 119.914 -0.138 0.000 2.498 105 V HA 0.392 4.512 4.120 -0.000 0.000 0.283 105 V C -0.249 175.813 176.094 -0.054 0.000 1.015 105 V CA -0.920 61.337 62.300 -0.070 0.000 0.867 105 V CB 0.971 32.756 31.823 -0.064 0.000 1.025 105 V HN 0.887 nan 8.190 nan 0.000 0.441 106 I N 2.927 123.481 120.570 -0.027 0.000 2.498 106 I HA 0.783 4.953 4.170 -0.000 0.000 0.301 106 I C -1.263 174.789 176.117 -0.108 0.000 0.984 106 I CA -0.587 60.679 61.300 -0.056 0.000 1.204 106 I CB 1.620 39.606 38.000 -0.023 0.000 1.362 106 I HN 0.313 nan 8.210 nan 0.000 0.471 107 L N 4.936 126.085 121.223 -0.124 0.000 2.334 107 L HA 0.906 5.246 4.340 -0.000 0.000 0.270 107 L C 0.405 177.184 176.870 -0.151 0.000 1.018 107 L CA -0.252 54.498 54.840 -0.150 0.000 0.811 107 L CB 1.644 43.649 42.059 -0.090 0.000 1.271 107 L HN 0.932 nan 8.230 nan 0.000 0.443 108 G N 0.238 108.931 108.800 -0.179 0.000 2.642 108 G HA2 0.576 4.536 3.960 -0.000 0.000 0.293 108 G HA3 0.576 4.536 3.960 -0.000 0.000 0.293 108 G C -1.421 173.684 174.900 0.342 0.000 1.341 108 G CA -0.404 44.705 45.100 0.017 0.000 0.916 108 G HN 0.444 nan 8.290 nan 0.000 0.474 109 E N 0.115 120.507 120.200 0.320 0.000 2.146 109 E HA 0.342 4.692 4.350 -0.000 0.000 0.282 109 E C -0.256 176.399 176.600 0.092 0.000 0.989 109 E CA -0.599 55.920 56.400 0.198 0.000 0.799 109 E CB 1.236 30.987 29.700 0.084 0.000 1.088 109 E HN 0.280 nan 8.360 nan 0.000 0.397 110 K N 3.146 123.515 120.400 -0.052 0.000 2.355 110 K HA -0.022 4.298 4.320 -0.000 0.000 0.270 110 K C 1.241 177.732 176.600 -0.181 0.000 1.003 110 K CA 0.201 56.354 56.287 -0.223 0.000 0.957 110 K CB 0.330 32.739 32.500 -0.151 0.000 0.939 110 K HN 0.612 nan 8.250 nan 0.000 0.482 111 H N 1.924 120.891 119.070 -0.170 0.000 1.651 111 H HA -0.347 4.209 4.556 -0.000 0.000 0.133 111 H C 1.255 176.551 175.328 -0.054 0.000 1.158 111 H CA 2.248 58.238 56.048 -0.097 0.000 1.803 111 H CB -1.221 28.486 29.762 -0.092 0.000 2.152 111 H HN 0.888 nan 8.280 nan 0.000 0.920 112 G N 1.244 109.744 108.800 -0.499 0.000 2.184 112 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 112 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 112 G C 0.455 175.319 174.900 -0.060 0.000 0.975 112 G CA 0.716 45.660 45.100 -0.260 0.000 0.642 112 G HN 0.710 nan 8.290 nan 0.000 0.536 113 K N 0.000 120.441 120.400 0.069 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.342 56.287 0.092 0.000 0.838 113 K CB 0.000 32.550 32.500 0.083 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543