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 3kno_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 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.335 55.300 0.059 0.000 0.988 1 M CB 0.000 32.643 32.600 0.072 0.000 1.302 2 E N 2.078 122.281 120.200 0.004 0.000 2.846 2 E HA 0.645 4.995 4.350 -0.000 0.000 0.363 2 E C -1.902 174.598 176.600 -0.167 0.000 0.933 2 E CA -0.772 55.600 56.400 -0.046 0.000 0.766 2 E CB 0.138 29.841 29.700 0.005 0.000 1.404 2 E HN 0.951 nan 8.360 nan 0.000 0.408 3 A N 3.359 125.972 122.820 -0.344 0.000 2.271 3 A HA 0.757 5.077 4.320 -0.000 0.000 0.288 3 A C -0.397 177.051 177.584 -0.228 0.000 1.094 3 A CA -0.440 51.268 52.037 -0.548 0.000 0.828 3 A CB 0.829 19.288 19.000 -0.902 0.000 1.091 3 A HN 0.572 nan 8.150 nan 0.000 0.493 4 K N -0.744 119.562 120.400 -0.157 0.000 2.480 4 K HA 0.699 5.019 4.320 -0.000 0.000 0.258 4 K C 0.169 176.724 176.600 -0.076 0.000 0.990 4 K CA -0.239 55.992 56.287 -0.093 0.000 0.857 4 K CB 2.376 34.842 32.500 -0.056 0.000 1.384 4 K HN 0.735 nan 8.250 nan 0.000 0.446 5 A N 0.836 123.605 122.820 -0.086 0.000 2.939 5 A HA 0.750 5.070 4.320 -0.000 0.000 0.207 5 A C -0.721 176.805 177.584 -0.098 0.000 1.881 5 A CA -0.409 51.581 52.037 -0.079 0.000 1.796 5 A CB 0.107 19.061 19.000 -0.078 0.000 1.411 5 A HN 0.703 nan 8.150 nan 0.000 0.422 6 I N -1.570 118.930 120.570 -0.117 0.000 6.880 6 I HA -0.027 4.143 4.170 -0.000 0.000 0.144 6 I C -0.392 175.656 176.117 -0.115 0.000 1.832 6 I CA 0.204 61.423 61.300 -0.135 0.000 2.037 6 I CB -1.106 36.805 38.000 -0.149 0.000 3.559 6 I HN 0.842 nan 8.210 nan 0.000 0.169 7 A N 7.822 130.583 122.820 -0.099 0.000 2.260 7 A HA 0.786 5.106 4.320 -0.000 0.000 0.314 7 A C 0.215 177.761 177.584 -0.063 0.000 1.257 7 A CA -0.544 51.442 52.037 -0.085 0.000 0.871 7 A CB 0.891 19.847 19.000 -0.073 0.000 1.166 7 A HN 0.621 nan 8.150 nan 0.000 0.522 8 R N 0.899 121.343 120.500 -0.093 0.000 2.541 8 R HA 0.326 4.666 4.340 -0.000 0.000 0.263 8 R C -0.494 175.942 176.300 0.226 0.000 1.112 8 R CA -0.656 55.429 56.100 -0.025 0.000 1.170 8 R CB 0.253 30.358 30.300 -0.326 0.000 1.167 8 R HN 0.804 nan 8.270 nan 0.000 0.582 9 Y N -0.183 120.289 120.300 0.286 0.000 2.958 9 Y HA -0.290 4.260 4.550 -0.000 0.000 0.212 9 Y C 1.434 177.322 175.900 -0.020 0.000 1.168 9 Y CA -0.675 57.490 58.100 0.110 0.000 0.896 9 Y CB -1.479 37.021 38.460 0.066 0.000 1.183 9 Y HN 0.378 nan 8.280 nan 0.000 0.476 10 V N 0.046 119.999 119.914 0.065 0.000 2.221 10 V HA -0.196 3.924 4.120 -0.000 0.000 0.242 10 V C 1.593 177.577 176.094 -0.184 0.000 1.041 10 V CA 2.043 64.248 62.300 -0.158 0.000 0.995 10 V CB -0.218 31.428 31.823 -0.295 0.000 0.635 10 V HN 0.713 nan 8.190 nan 0.000 0.448 11 R N -0.372 120.046 120.500 -0.136 0.000 2.405 11 R HA -0.010 4.330 4.340 -0.000 0.000 0.314 11 R C -1.128 175.136 176.300 -0.061 0.000 1.020 11 R CA 0.448 56.497 56.100 -0.085 0.000 0.588 11 R CB -1.407 28.861 30.300 -0.055 0.000 1.636 11 R HN 0.539 nan 8.270 nan 0.000 0.392 12 I N 0.851 121.395 120.570 -0.045 0.000 2.775 12 I HA 0.049 4.219 4.170 -0.000 0.000 0.273 12 I C -0.428 175.690 176.117 0.003 0.000 1.552 12 I CA -0.126 61.183 61.300 0.016 0.000 1.187 12 I CB 1.387 39.435 38.000 0.080 0.000 1.565 12 I HN 0.348 nan 8.210 nan 0.000 0.413 13 S N 8.108 123.811 115.700 0.004 0.000 2.702 13 S HA 0.090 4.560 4.470 -0.000 0.000 0.314 13 S C -1.517 173.087 174.600 0.007 0.000 1.244 13 S CA -0.093 58.104 58.200 -0.004 0.000 1.058 13 S CB 0.799 64.000 63.200 0.001 0.000 0.783 13 S HN 0.569 nan 8.310 nan 0.000 0.503 14 P HA -0.206 nan 4.420 nan 0.000 0.212 14 P C 1.584 178.897 177.300 0.021 0.000 1.174 14 P CA 1.645 64.750 63.100 0.009 0.000 0.934 14 P CB 0.005 31.705 31.700 0.001 0.000 0.791 15 R N -0.510 120.000 120.500 0.017 0.000 2.159 15 R HA -0.239 4.101 4.340 -0.000 0.000 0.252 15 R C 2.195 178.511 176.300 0.027 0.000 1.144 15 R CA 1.838 57.950 56.100 0.020 0.000 0.961 15 R CB -0.546 29.763 30.300 0.014 0.000 0.877 15 R HN 0.216 nan 8.270 nan 0.000 0.444 16 K N 0.092 120.510 120.400 0.031 0.000 1.977 16 K HA -0.184 4.136 4.320 -0.000 0.000 0.218 16 K C 2.233 178.863 176.600 0.051 0.000 1.051 16 K CA 1.997 58.309 56.287 0.042 0.000 0.953 16 K CB -1.204 31.327 32.500 0.052 0.000 0.727 16 K HN 0.306 nan 8.250 nan 0.000 0.445 17 V N 0.110 120.062 119.914 0.062 0.000 2.332 17 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 17 V C 2.365 178.489 176.094 0.050 0.000 1.055 17 V CA 1.653 63.995 62.300 0.071 0.000 1.038 17 V CB -0.744 31.129 31.823 0.083 0.000 0.651 17 V HN 0.212 nan 8.190 nan 0.000 0.450 18 R N 0.092 120.616 120.500 0.041 0.000 2.119 18 R HA -0.164 4.176 4.340 -0.000 0.000 0.246 18 R C 2.180 178.499 176.300 0.031 0.000 1.146 18 R CA 2.022 58.143 56.100 0.035 0.000 0.962 18 R CB -0.813 29.507 30.300 0.033 0.000 0.863 18 R HN 0.430 nan 8.270 nan 0.000 0.442 19 L N 0.015 121.256 121.223 0.031 0.000 2.191 19 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 19 L C 2.206 179.093 176.870 0.028 0.000 1.103 19 L CA 1.352 56.209 54.840 0.027 0.000 0.769 19 L CB -0.592 41.483 42.059 0.027 0.000 0.908 19 L HN 0.013 nan 8.230 nan 0.000 0.438 20 V N -2.129 117.806 119.914 0.035 0.000 2.331 20 V HA -0.150 3.970 4.120 -0.000 0.000 0.242 20 V C 2.389 178.498 176.094 0.025 0.000 1.034 20 V CA 0.960 63.280 62.300 0.034 0.000 1.027 20 V CB -0.446 31.405 31.823 0.047 0.000 0.667 20 V HN 0.149 nan 8.190 nan 0.000 0.457 21 V N 0.586 120.514 119.914 0.024 0.000 2.219 21 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 21 V C 2.394 178.493 176.094 0.008 0.000 1.053 21 V CA 2.568 64.874 62.300 0.010 0.000 1.009 21 V CB -0.739 31.090 31.823 0.010 0.000 0.636 21 V HN 0.553 nan 8.190 nan 0.000 0.445 22 D N -0.553 119.856 120.400 0.015 0.000 2.280 22 D HA -0.180 4.460 4.640 -0.000 0.000 0.206 22 D C 1.812 178.117 176.300 0.009 0.000 0.988 22 D CA 1.048 55.056 54.000 0.013 0.000 0.886 22 D CB -0.259 40.551 40.800 0.017 0.000 0.914 22 D HN 0.312 nan 8.370 nan 0.000 0.473 23 L N 0.729 121.959 121.223 0.012 0.000 2.141 23 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 23 L C 1.806 178.681 176.870 0.008 0.000 1.094 23 L CA 1.281 56.129 54.840 0.013 0.000 0.763 23 L CB -0.235 41.836 42.059 0.020 0.000 0.908 23 L HN 0.146 nan 8.230 nan 0.000 0.437 24 I N -2.808 117.762 120.570 0.001 0.000 3.914 24 I HA 0.229 4.399 4.170 -0.000 0.000 0.333 24 I C 0.825 176.925 176.117 -0.028 0.000 1.449 24 I CA -0.619 60.676 61.300 -0.007 0.000 1.135 24 I CB -0.369 37.626 38.000 -0.008 0.000 1.073 24 I HN 0.030 nan 8.210 nan 0.000 0.401 25 R N 2.159 122.643 120.500 -0.027 0.000 2.570 25 R HA 0.213 4.553 4.340 -0.000 0.000 0.277 25 R C 1.138 177.395 176.300 -0.073 0.000 1.039 25 R CA 1.105 57.176 56.100 -0.049 0.000 1.065 25 R CB 0.305 30.588 30.300 -0.028 0.000 0.964 25 R HN 0.537 nan 8.270 nan 0.000 0.428 26 G N 3.425 112.136 108.800 -0.147 0.000 2.390 26 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.299 26 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.299 26 G C -0.521 174.323 174.900 -0.095 0.000 1.002 26 G CA 0.863 45.832 45.100 -0.219 0.000 0.979 26 G HN 0.619 nan 8.290 nan 0.000 0.513 27 K N -0.193 120.172 120.400 -0.058 0.000 2.238 27 K HA 0.617 4.937 4.320 -0.000 0.000 0.239 27 K C 0.724 177.396 176.600 0.119 0.000 0.987 27 K CA -0.239 56.076 56.287 0.046 0.000 0.857 27 K CB 1.464 33.979 32.500 0.025 0.000 1.154 27 K HN 0.367 nan 8.250 nan 0.000 0.439 28 S N 0.547 116.332 115.700 0.141 0.000 2.572 28 S HA -0.004 4.466 4.470 -0.000 0.000 0.279 28 S C 1.152 175.811 174.600 0.097 0.000 1.341 28 S CA -0.625 57.665 58.200 0.151 0.000 1.043 28 S CB 0.574 63.826 63.200 0.088 0.000 0.887 28 S HN 0.638 nan 8.310 nan 0.000 0.516 29 L N 1.365 122.646 121.223 0.097 0.000 2.129 29 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 29 L C 2.411 179.306 176.870 0.042 0.000 1.087 29 L CA 2.141 57.015 54.840 0.057 0.000 0.757 29 L CB -0.870 41.221 42.059 0.053 0.000 0.896 29 L HN 1.010 nan 8.230 nan 0.000 0.434 30 E N -0.818 119.409 120.200 0.045 0.000 2.046 30 E HA -0.275 4.075 4.350 -0.000 0.000 0.190 30 E C 2.022 178.647 176.600 0.041 0.000 0.982 30 E CA 1.116 57.539 56.400 0.038 0.000 0.800 30 E CB 0.013 29.735 29.700 0.036 0.000 0.756 30 E HN 0.623 nan 8.360 nan 0.000 0.449 31 E N 0.730 120.956 120.200 0.044 0.000 2.023 31 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 31 E C 1.728 178.352 176.600 0.041 0.000 1.003 31 E CA 1.721 58.147 56.400 0.042 0.000 0.809 31 E CB -0.392 29.334 29.700 0.043 0.000 0.755 31 E HN 0.335 nan 8.360 nan 0.000 0.449 32 A N 0.940 123.781 122.820 0.034 0.000 1.862 32 A HA -0.316 4.004 4.320 -0.000 0.000 0.214 32 A C 2.112 179.712 177.584 0.026 0.000 1.228 32 A CA 2.420 54.471 52.037 0.024 0.000 0.665 32 A CB -1.055 17.952 19.000 0.011 0.000 0.845 32 A HN 0.343 nan 8.150 nan 0.000 0.459 33 R N -0.528 119.983 120.500 0.019 0.000 2.323 33 R HA -0.309 4.031 4.340 -0.000 0.000 0.259 33 R C 2.108 178.422 176.300 0.024 0.000 1.104 33 R CA 2.364 58.472 56.100 0.013 0.000 0.961 33 R CB -0.882 29.426 30.300 0.014 0.000 0.929 33 R HN 0.796 nan 8.270 nan 0.000 0.457 34 N N -0.055 118.676 118.700 0.052 0.000 2.022 34 N HA -0.133 4.607 4.740 -0.000 0.000 0.194 34 N C 1.980 177.564 175.510 0.124 0.000 1.057 34 N CA 1.414 54.525 53.050 0.102 0.000 0.849 34 N CB -0.221 38.337 38.487 0.119 0.000 1.044 34 N HN 0.108 nan 8.380 nan 0.000 0.424 35 I N 1.677 122.310 120.570 0.104 0.000 2.141 35 I HA -0.377 3.793 4.170 -0.000 0.000 0.243 35 I C 2.197 178.363 176.117 0.083 0.000 1.035 35 I CA 1.451 62.809 61.300 0.098 0.000 1.302 35 I CB -0.544 37.491 38.000 0.058 0.000 1.006 35 I HN 0.247 nan 8.210 nan 0.000 0.413 36 L N 0.286 121.533 121.223 0.041 0.000 2.083 36 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 36 L C 2.593 179.454 176.870 -0.015 0.000 1.083 36 L CA 1.572 56.421 54.840 0.014 0.000 0.752 36 L CB -0.608 41.448 42.059 -0.005 0.000 0.899 36 L HN 0.402 nan 8.230 nan 0.000 0.433 37 R N -1.854 118.615 120.500 -0.053 0.000 2.313 37 R HA -0.107 4.233 4.340 -0.000 0.000 0.199 37 R C 0.816 176.915 176.300 -0.335 0.000 0.958 37 R CA 0.776 56.770 56.100 -0.177 0.000 1.047 37 R CB 0.023 30.189 30.300 -0.222 0.000 0.955 37 R HN 0.223 nan 8.270 nan 0.000 0.481 38 Y N -0.223 120.078 120.300 0.003 0.000 2.626 38 Y HA 0.328 4.878 4.550 -0.000 0.000 0.248 38 Y C -0.211 175.689 175.900 0.001 0.000 1.147 38 Y CA -0.510 57.590 58.100 0.001 0.000 1.219 38 Y CB 1.331 39.793 38.460 0.002 0.000 1.279 38 Y HN -0.081 nan 8.280 nan 0.000 0.541 39 T N 1.504 116.131 114.554 0.121 0.000 2.767 39 T HA 0.106 4.456 4.350 -0.000 0.000 0.288 39 T C -0.032 174.700 174.700 0.053 0.000 0.963 39 T CA -0.499 61.650 62.100 0.083 0.000 1.019 39 T CB 0.287 69.190 68.868 0.058 0.000 0.923 39 T HN 0.024 nan 8.240 nan 0.000 0.468 40 N N 5.134 123.865 118.700 0.051 0.000 2.466 40 N HA 0.094 4.834 4.740 -0.000 0.000 0.263 40 N C -0.856 174.668 175.510 0.023 0.000 1.178 40 N CA 0.288 53.358 53.050 0.033 0.000 0.983 40 N CB -0.148 38.359 38.487 0.033 0.000 1.331 40 N HN 0.443 nan 8.380 nan 0.000 0.500 41 K N 1.857 122.266 120.400 0.015 0.000 2.594 41 K HA 0.006 4.326 4.320 -0.000 0.000 0.262 41 K C 0.514 177.120 176.600 0.009 0.000 0.954 41 K CA -0.477 55.821 56.287 0.018 0.000 0.917 41 K CB 1.126 33.645 32.500 0.032 0.000 1.343 41 K HN 0.397 nan 8.250 nan 0.000 0.428 42 R N 1.570 122.074 120.500 0.006 0.000 2.226 42 R HA -0.178 4.162 4.340 -0.000 0.000 0.246 42 R C 1.445 177.755 176.300 0.017 0.000 1.161 42 R CA 2.444 58.534 56.100 -0.017 0.000 0.997 42 R CB -0.287 30.027 30.300 0.023 0.000 0.870 42 R HN 0.815 nan 8.270 nan 0.000 0.465 43 G N 0.271 109.119 108.800 0.080 0.000 2.701 43 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.215 43 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.215 43 G C 1.516 176.472 174.900 0.094 0.000 1.297 43 G CA 1.507 46.691 45.100 0.139 0.000 0.807 43 G HN 0.527 nan 8.290 nan 0.000 0.608 44 A N 0.229 123.078 122.820 0.048 0.000 1.886 44 A HA -0.390 3.930 4.320 -0.000 0.000 0.240 44 A C 2.204 179.784 177.584 -0.007 0.000 1.875 44 A CA 3.001 55.051 52.037 0.022 0.000 0.760 44 A CB -1.478 17.529 19.000 0.011 0.000 0.849 44 A HN 1.010 nan 8.150 nan 0.000 0.505 45 Y N -0.474 119.697 120.300 -0.215 0.000 2.133 45 Y HA -0.311 4.239 4.550 -0.000 0.000 0.279 45 Y C 1.909 177.650 175.900 -0.265 0.000 1.209 45 Y CA 2.436 60.338 58.100 -0.330 0.000 1.152 45 Y CB -0.562 37.537 38.460 -0.602 0.000 0.961 45 Y HN 0.314 nan 8.280 nan 0.000 0.512 46 F N -1.583 118.312 119.950 -0.092 0.000 2.179 46 F HA -0.050 4.477 4.527 -0.000 0.000 0.292 46 F C 2.446 178.158 175.800 -0.146 0.000 1.089 46 F CA 1.108 58.993 58.000 -0.192 0.000 1.295 46 F CB -1.284 37.700 39.000 -0.026 0.000 1.041 46 F HN -0.188 nan 8.300 nan 0.000 0.487 47 V N 0.376 120.351 119.914 0.103 0.000 2.469 47 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 47 V C 2.516 178.596 176.094 -0.024 0.000 1.064 47 V CA 1.594 63.912 62.300 0.030 0.000 1.066 47 V CB -1.470 30.370 31.823 0.028 0.000 0.667 47 V HN 0.339 nan 8.190 nan 0.000 0.461 48 A N 0.120 122.906 122.820 -0.056 0.000 1.824 48 A HA -0.233 4.087 4.320 -0.000 0.000 0.215 48 A C 2.279 179.801 177.584 -0.103 0.000 1.209 48 A CA 2.014 54.002 52.037 -0.082 0.000 0.614 48 A CB -0.597 18.340 19.000 -0.104 0.000 0.852 48 A HN 0.468 nan 8.150 nan 0.000 0.447 49 K N -0.694 119.601 120.400 -0.174 0.000 2.059 49 K HA -0.177 4.143 4.320 -0.000 0.000 0.212 49 K C 1.865 178.413 176.600 -0.088 0.000 1.050 49 K CA 1.657 57.853 56.287 -0.151 0.000 0.927 49 K CB -0.702 31.665 32.500 -0.223 0.000 0.714 49 K HN 0.322 nan 8.250 nan 0.000 0.447 50 V N 2.169 122.041 119.914 -0.070 0.000 2.626 50 V HA -0.135 3.985 4.120 -0.000 0.000 0.252 50 V C 1.834 177.889 176.094 -0.064 0.000 1.067 50 V CA 1.167 63.429 62.300 -0.063 0.000 1.081 50 V CB -0.253 31.535 31.823 -0.060 0.000 0.686 50 V HN 0.337 nan 8.190 nan 0.000 0.468 51 L N -0.257 120.931 121.223 -0.059 0.000 2.341 51 L HA 0.064 4.404 4.340 -0.000 0.000 0.214 51 L C 2.102 178.947 176.870 -0.041 0.000 1.115 51 L CA 2.050 56.859 54.840 -0.052 0.000 0.820 51 L CB -0.528 41.505 42.059 -0.043 0.000 0.944 51 L HN 0.410 nan 8.230 nan 0.000 0.452 52 E N -0.227 119.946 120.200 -0.044 0.000 2.102 52 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 52 E C 2.304 178.885 176.600 -0.031 0.000 0.971 52 E CA 1.232 57.612 56.400 -0.034 0.000 0.821 52 E CB -0.016 29.659 29.700 -0.041 0.000 0.777 52 E HN 0.379 nan 8.360 nan 0.000 0.460 53 S N -0.505 115.172 115.700 -0.039 0.000 2.442 53 S HA -0.104 4.366 4.470 -0.000 0.000 0.236 53 S C 1.792 176.373 174.600 -0.031 0.000 1.007 53 S CA 1.122 59.303 58.200 -0.033 0.000 0.965 53 S CB -0.341 62.835 63.200 -0.041 0.000 0.773 53 S HN 0.378 nan 8.310 nan 0.000 0.504 54 A N 1.906 124.702 122.820 -0.039 0.000 1.821 54 A HA 0.266 4.586 4.320 -0.000 0.000 0.215 54 A C 2.557 180.124 177.584 -0.028 0.000 1.214 54 A CA 1.780 53.790 52.037 -0.044 0.000 0.608 54 A CB -1.794 17.175 19.000 -0.051 0.000 0.862 54 A HN 0.851 nan 8.150 nan 0.000 0.448 55 A N -0.209 122.601 122.820 -0.017 0.000 1.909 55 A HA -0.106 4.214 4.320 -0.000 0.000 0.221 55 A C 2.564 180.153 177.584 0.008 0.000 1.223 55 A CA 3.459 55.495 52.037 -0.001 0.000 0.658 55 A CB -1.473 17.529 19.000 0.004 0.000 0.831 55 A HN 1.463 nan 8.150 nan 0.000 0.462 56 A N 0.135 122.958 122.820 0.005 0.000 1.870 56 A HA -0.350 3.970 4.320 -0.000 0.000 0.219 56 A C 1.878 179.482 177.584 0.034 0.000 1.224 56 A CA 2.298 54.343 52.037 0.014 0.000 0.650 56 A CB -1.316 17.688 19.000 0.006 0.000 0.836 56 A HN 0.811 nan 8.150 nan 0.000 0.454 57 N N 0.144 118.865 118.700 0.036 0.000 2.013 57 N HA -0.078 4.662 4.740 -0.000 0.000 0.195 57 N C 2.051 177.642 175.510 0.135 0.000 1.051 57 N CA 1.314 54.416 53.050 0.086 0.000 0.851 57 N CB -0.451 38.072 38.487 0.060 0.000 1.044 57 N HN 0.524 nan 8.380 nan 0.000 0.422 58 A N 0.842 123.679 122.820 0.028 0.000 1.920 58 A HA -0.278 4.042 4.320 -0.000 0.000 0.229 58 A C 2.409 180.054 177.584 0.101 0.000 1.516 58 A CA 2.482 54.515 52.037 -0.007 0.000 0.714 58 A CB -1.245 17.745 19.000 -0.017 0.000 0.845 58 A HN 0.247 nan 8.150 nan 0.000 0.493 59 V N 0.007 119.968 119.914 0.078 0.000 2.521 59 V HA -0.084 4.036 4.120 -0.000 0.000 0.239 59 V C 2.270 178.406 176.094 0.071 0.000 1.053 59 V CA 1.448 63.792 62.300 0.073 0.000 1.073 59 V CB -0.516 31.334 31.823 0.044 0.000 0.746 59 V HN 0.788 nan 8.190 nan 0.000 0.476 60 N N 0.331 119.066 118.700 0.058 0.000 2.430 60 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 60 N C 1.227 176.760 175.510 0.038 0.000 1.032 60 N CA 1.882 54.956 53.050 0.039 0.000 0.893 60 N CB -0.116 38.389 38.487 0.029 0.000 0.957 60 N HN 0.666 nan 8.380 nan 0.000 0.442 61 N N -2.135 116.616 118.700 0.084 0.000 2.360 61 N HA 0.055 4.795 4.740 -0.000 0.000 0.211 61 N C -0.046 175.386 175.510 -0.130 0.000 1.147 61 N CA -0.036 53.021 53.050 0.011 0.000 0.866 61 N CB 0.438 38.958 38.487 0.055 0.000 1.206 61 N HN 0.212 nan 8.380 nan 0.000 0.478 62 H N 0.562 119.636 119.070 0.006 0.000 2.662 62 H HA 0.197 4.753 4.556 -0.000 0.000 0.268 62 H C -1.093 174.241 175.328 0.010 0.000 1.152 62 H CA -0.616 55.437 56.048 0.009 0.000 1.072 62 H CB 0.150 29.920 29.762 0.014 0.000 1.660 62 H HN -0.017 nan 8.280 nan 0.000 0.584 63 D N 1.297 121.753 120.400 0.094 0.000 3.284 63 D HA -0.227 4.413 4.640 -0.000 0.000 0.205 63 D C 0.520 176.860 176.300 0.066 0.000 1.175 63 D CA 0.846 54.882 54.000 0.060 0.000 0.970 63 D CB -0.352 40.468 40.800 0.033 0.000 0.803 63 D HN 0.557 nan 8.370 nan 0.000 0.386 64 M N 0.695 120.332 119.600 0.061 0.000 2.231 64 M HA 0.143 4.623 4.480 -0.000 0.000 0.347 64 M C 0.464 176.784 176.300 0.033 0.000 0.901 64 M CA -0.405 54.924 55.300 0.049 0.000 1.064 64 M CB 1.166 33.800 32.600 0.055 0.000 1.861 64 M HN 0.328 nan 8.290 nan 0.000 0.638 65 L N 2.034 123.275 121.223 0.030 0.000 2.041 65 L HA -0.245 4.095 4.340 -0.000 0.000 0.469 65 L C 0.988 177.872 176.870 0.022 0.000 1.003 65 L CA 0.205 55.058 54.840 0.022 0.000 1.241 65 L CB 0.199 42.267 42.059 0.015 0.000 1.215 65 L HN 0.559 nan 8.230 nan 0.000 0.624 66 E N 3.277 123.490 120.200 0.021 0.000 2.026 66 E HA -0.266 4.084 4.350 -0.000 0.000 0.206 66 E C 0.813 177.426 176.600 0.023 0.000 1.028 66 E CA 2.251 58.665 56.400 0.022 0.000 0.845 66 E CB -0.006 29.706 29.700 0.019 0.000 0.772 66 E HN 0.802 nan 8.360 nan 0.000 0.462 67 D N -0.154 120.257 120.400 0.018 0.000 2.429 67 D HA -0.140 4.500 4.640 -0.000 0.000 0.237 67 D C 1.393 177.699 176.300 0.011 0.000 1.045 67 D CA 0.463 54.472 54.000 0.016 0.000 0.974 67 D CB 0.050 40.857 40.800 0.012 0.000 0.871 67 D HN 0.158 nan 8.370 nan 0.000 0.525 68 R N -0.393 120.114 120.500 0.011 0.000 2.394 68 R HA 0.206 4.546 4.340 -0.000 0.000 0.220 68 R C 0.711 177.006 176.300 -0.009 0.000 0.887 68 R CA -0.122 55.974 56.100 -0.007 0.000 1.034 68 R CB 0.748 31.046 30.300 -0.003 0.000 1.179 68 R HN 0.154 nan 8.270 nan 0.000 0.561 69 L N 2.138 123.385 121.223 0.040 0.000 2.416 69 L HA 0.196 4.536 4.340 -0.000 0.000 0.272 69 L C 0.344 177.330 176.870 0.193 0.000 1.161 69 L CA 0.026 54.929 54.840 0.105 0.000 0.845 69 L CB 0.257 42.363 42.059 0.078 0.000 1.119 69 L HN 0.128 nan 8.230 nan 0.000 0.464 70 Y N 0.044 120.340 120.300 -0.007 0.000 3.059 70 Y HA 0.678 5.228 4.550 -0.000 0.000 0.301 70 Y C -0.900 174.992 175.900 -0.014 0.000 1.677 70 Y CA -1.478 56.616 58.100 -0.011 0.000 1.079 70 Y CB 1.485 39.936 38.460 -0.015 0.000 1.534 70 Y HN -0.001 nan 8.280 nan 0.000 0.473 71 V N 2.506 122.181 119.914 -0.398 0.000 2.259 71 V HA 0.203 4.323 4.120 -0.000 0.000 0.267 71 V C 0.790 176.470 176.094 -0.689 0.000 1.051 71 V CA -0.562 61.491 62.300 -0.411 0.000 0.830 71 V CB 0.305 31.994 31.823 -0.223 0.000 1.080 71 V HN 0.779 nan 8.190 nan 0.000 0.467 72 K N 3.776 123.825 120.400 -0.585 0.000 2.074 72 K HA -0.019 4.301 4.320 -0.000 0.000 0.209 72 K C 0.603 177.070 176.600 -0.221 0.000 1.048 72 K CA 1.781 57.826 56.287 -0.403 0.000 0.926 72 K CB 0.056 32.498 32.500 -0.098 0.000 0.713 72 K HN 0.904 nan 8.250 nan 0.000 0.444 73 A N -2.088 120.649 122.820 -0.139 0.000 2.597 73 A HA 0.732 5.052 4.320 -0.000 0.000 0.292 73 A C -1.734 175.848 177.584 -0.005 0.000 1.057 73 A CA -0.459 51.558 52.037 -0.034 0.000 0.674 73 A CB 1.012 20.044 19.000 0.052 0.000 1.278 73 A HN 0.290 nan 8.150 nan 0.000 0.416 74 A N 0.335 123.186 122.820 0.051 0.000 2.486 74 A HA 0.930 5.250 4.320 -0.000 0.000 0.300 74 A C -1.248 176.422 177.584 0.145 0.000 1.048 74 A CA -0.270 51.772 52.037 0.008 0.000 0.696 74 A CB 1.069 20.049 19.000 -0.032 0.000 1.278 74 A HN 2.228 nan 8.150 nan 0.000 0.405 75 Y N -1.036 119.255 120.300 -0.014 0.000 2.474 75 Y HA 0.620 5.170 4.550 -0.000 0.000 0.326 75 Y C -1.487 174.422 175.900 0.014 0.000 1.160 75 Y CA -1.290 56.809 58.100 -0.001 0.000 1.056 75 Y CB 1.084 39.542 38.460 -0.002 0.000 1.330 75 Y HN 0.947 nan 8.280 nan 0.000 0.447 76 V N 4.921 124.913 119.914 0.129 0.000 2.349 76 V HA 0.459 4.579 4.120 -0.000 0.000 0.284 76 V C -0.953 175.221 176.094 0.134 0.000 1.014 76 V CA -0.271 62.078 62.300 0.081 0.000 0.826 76 V CB 0.762 32.610 31.823 0.042 0.000 1.009 76 V HN 0.940 nan 8.190 nan 0.000 0.431 77 D N 4.273 124.783 120.400 0.183 0.000 2.411 77 D HA 0.287 4.927 4.640 -0.000 0.000 0.251 77 D C -0.302 176.035 176.300 0.061 0.000 1.201 77 D CA -0.212 53.881 54.000 0.154 0.000 0.996 77 D CB 1.540 42.474 40.800 0.223 0.000 1.101 77 D HN 0.722 nan 8.370 nan 0.000 0.504 78 E N -0.947 119.249 120.200 -0.007 0.000 2.222 78 E HA 0.550 4.900 4.350 -0.000 0.000 0.272 78 E C -0.542 175.901 176.600 -0.262 0.000 0.982 78 E CA -0.774 55.560 56.400 -0.110 0.000 0.842 78 E CB 1.428 31.089 29.700 -0.066 0.000 1.144 78 E HN 0.459 nan 8.360 nan 0.000 0.397 79 G N 2.230 110.785 108.800 -0.408 0.000 2.568 79 G HA2 0.433 4.393 3.960 -0.000 0.000 0.313 79 G HA3 0.433 4.393 3.960 -0.000 0.000 0.313 79 G C -2.484 172.245 174.900 -0.284 0.000 1.227 79 G CA -1.508 43.276 45.100 -0.528 0.000 0.979 79 G HN 0.495 nan 8.290 nan 0.000 0.486 80 P HA 0.158 nan 4.420 nan 0.000 0.258 80 P C 0.462 177.651 177.300 -0.185 0.000 1.172 80 P CA 0.268 63.255 63.100 -0.189 0.000 0.762 80 P CB 0.500 32.073 31.700 -0.212 0.000 0.764 81 A N 4.689 127.432 122.820 -0.127 0.000 2.433 81 A HA 0.207 4.527 4.320 -0.000 0.000 0.250 81 A C 0.317 177.841 177.584 -0.099 0.000 1.113 81 A CA -0.108 51.867 52.037 -0.103 0.000 0.794 81 A CB -0.085 18.872 19.000 -0.072 0.000 1.067 81 A HN 0.671 nan 8.150 nan 0.000 0.510 82 L N 0.934 122.111 121.223 -0.077 0.000 2.433 82 L HA 0.224 4.564 4.340 -0.000 0.000 0.256 82 L C -0.483 176.360 176.870 -0.044 0.000 1.063 82 L CA -0.315 54.486 54.840 -0.064 0.000 0.922 82 L CB 0.821 42.844 42.059 -0.061 0.000 1.238 82 L HN 0.723 nan 8.230 nan 0.000 0.466 83 K N 3.706 124.081 120.400 -0.041 0.000 2.416 83 K HA 0.317 4.637 4.320 -0.000 0.000 0.283 83 K C -0.461 176.125 176.600 -0.023 0.000 1.037 83 K CA -0.207 56.062 56.287 -0.030 0.000 0.995 83 K CB 0.618 33.101 32.500 -0.028 0.000 0.938 83 K HN 0.293 nan 8.250 nan 0.000 0.475 84 R N 1.783 122.272 120.500 -0.018 0.000 2.686 84 R HA 0.334 4.674 4.340 -0.000 0.000 0.283 84 R C -0.658 175.635 176.300 -0.011 0.000 0.978 84 R CA -1.027 55.065 56.100 -0.014 0.000 0.897 84 R CB 1.683 31.976 30.300 -0.012 0.000 1.192 84 R HN 0.299 nan 8.270 nan 0.000 0.457 85 V N 2.776 122.684 119.914 -0.009 0.000 2.811 85 V HA 0.171 4.291 4.120 -0.000 0.000 0.302 85 V C -0.123 175.967 176.094 -0.006 0.000 1.063 85 V CA -0.164 62.132 62.300 -0.007 0.000 1.088 85 V CB 1.125 32.944 31.823 -0.006 0.000 0.982 85 V HN 0.511 nan 8.190 nan 0.000 0.485 86 L N 7.868 129.088 121.223 -0.006 0.000 2.518 86 L HA 0.548 4.888 4.340 -0.000 0.000 0.262 86 L C -2.543 174.324 176.870 -0.004 0.000 0.982 86 L CA -1.554 53.283 54.840 -0.004 0.000 0.873 86 L CB 2.141 44.197 42.059 -0.005 0.000 1.198 86 L HN 0.417 nan 8.230 nan 0.000 0.427 87 P HA 0.155 nan 4.420 nan 0.000 0.265 87 P C -0.731 176.567 177.300 -0.003 0.000 1.222 87 P CA -0.019 63.080 63.100 -0.003 0.000 0.767 87 P CB 0.710 32.409 31.700 -0.002 0.000 0.801 88 R N 2.409 122.908 120.500 -0.003 0.000 2.705 88 R HA 0.644 4.984 4.340 -0.000 0.000 0.246 88 R C 0.295 176.594 176.300 -0.002 0.000 1.142 88 R CA -1.215 54.883 56.100 -0.002 0.000 1.114 88 R CB 0.248 30.546 30.300 -0.002 0.000 1.256 88 R HN 0.475 nan 8.270 nan 0.000 0.536 89 A N 1.062 123.881 122.820 -0.002 0.000 2.498 89 A HA 0.151 4.471 4.320 -0.000 0.000 0.239 89 A C 0.141 177.724 177.584 -0.002 0.000 1.068 89 A CA 0.140 52.176 52.037 -0.002 0.000 0.766 89 A CB -0.064 18.935 19.000 -0.001 0.000 1.003 89 A HN 0.687 nan 8.150 nan 0.000 0.497 90 R N 0.746 121.245 120.500 -0.002 0.000 3.656 90 R HA -0.190 4.150 4.340 -0.000 0.000 0.297 90 R C 0.900 177.199 176.300 -0.002 0.000 1.166 90 R CA 0.829 56.928 56.100 -0.002 0.000 0.799 90 R CB -2.479 27.820 30.300 -0.001 0.000 1.285 90 R HN 2.504 nan 8.270 nan 0.000 0.477 91 G N 0.607 109.406 108.800 -0.002 0.000 2.323 91 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.292 91 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.292 91 G C 0.746 175.645 174.900 -0.002 0.000 1.040 91 G CA 0.887 45.985 45.100 -0.002 0.000 0.942 91 G HN 0.580 nan 8.290 nan 0.000 0.506 92 R N 0.644 121.143 120.500 -0.002 0.000 2.052 92 R HA 0.409 4.749 4.340 -0.000 0.000 0.226 92 R C 1.532 177.830 176.300 -0.003 0.000 1.145 92 R CA 1.492 57.590 56.100 -0.003 0.000 0.952 92 R CB -0.253 30.045 30.300 -0.003 0.000 0.847 92 R HN 1.945 nan 8.270 nan 0.000 0.431 93 A N 1.905 124.723 122.820 -0.003 0.000 1.745 93 A HA -0.112 4.208 4.320 -0.000 0.000 0.374 93 A C -1.359 176.222 177.584 -0.005 0.000 0.861 93 A CA 0.598 52.633 52.037 -0.004 0.000 0.509 93 A CB -1.023 17.975 19.000 -0.004 0.000 2.176 93 A HN 0.549 nan 8.150 nan 0.000 0.304 94 D N 0.783 121.180 120.400 -0.005 0.000 2.299 94 D HA 0.698 5.338 4.640 -0.000 0.000 0.243 94 D C 0.645 176.941 176.300 -0.007 0.000 0.982 94 D CA 0.281 54.278 54.000 -0.006 0.000 0.924 94 D CB 1.492 42.288 40.800 -0.005 0.000 1.238 94 D HN 1.057 nan 8.370 nan 0.000 0.484 95 I N -0.807 119.758 120.570 -0.008 0.000 2.328 95 I HA 0.477 4.647 4.170 -0.000 0.000 0.287 95 I C -0.430 175.680 176.117 -0.011 0.000 1.012 95 I CA -0.879 60.415 61.300 -0.010 0.000 1.195 95 I CB 0.997 38.990 38.000 -0.012 0.000 1.350 95 I HN 0.110 nan 8.210 nan 0.000 0.464 96 I N 6.632 127.195 120.570 -0.011 0.000 2.472 96 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 96 I C -0.173 175.935 176.117 -0.016 0.000 1.016 96 I CA 0.026 61.319 61.300 -0.012 0.000 1.348 96 I CB 0.648 38.642 38.000 -0.009 0.000 1.417 96 I HN 0.560 nan 8.210 nan 0.000 0.521 97 K N 7.648 128.037 120.400 -0.018 0.000 2.316 97 K HA 0.304 4.624 4.320 -0.000 0.000 0.267 97 K C -0.856 175.728 176.600 -0.026 0.000 1.025 97 K CA -0.830 55.442 56.287 -0.025 0.000 0.896 97 K CB 0.953 33.437 32.500 -0.028 0.000 1.124 97 K HN 0.381 nan 8.250 nan 0.000 0.451 98 K N 4.219 124.601 120.400 -0.029 0.000 2.171 98 K HA 0.149 4.469 4.320 -0.000 0.000 0.274 98 K C 0.255 176.829 176.600 -0.043 0.000 1.110 98 K CA -0.129 56.142 56.287 -0.028 0.000 0.952 98 K CB 0.399 32.884 32.500 -0.025 0.000 1.309 98 K HN 0.370 nan 8.250 nan 0.000 0.414 99 R N 0.445 120.921 120.500 -0.041 0.000 2.738 99 R HA 0.149 4.489 4.340 -0.000 0.000 0.268 99 R C 0.639 176.897 176.300 -0.070 0.000 1.062 99 R CA 0.262 56.327 56.100 -0.058 0.000 1.158 99 R CB 0.563 30.836 30.300 -0.045 0.000 1.046 99 R HN 0.331 nan 8.270 nan 0.000 0.493 100 T N -0.180 114.311 114.554 -0.105 0.000 2.906 100 T HA 0.474 4.824 4.350 -0.000 0.000 0.295 100 T C -0.896 173.712 174.700 -0.153 0.000 1.075 100 T CA -0.516 61.509 62.100 -0.125 0.000 1.005 100 T CB 1.429 70.200 68.868 -0.160 0.000 1.136 100 T HN 0.490 nan 8.240 nan 0.000 0.498 101 S N 1.000 116.627 115.700 -0.121 0.000 2.638 101 S HA 0.528 4.998 4.470 -0.000 0.000 0.302 101 S C -1.217 173.383 174.600 -0.001 0.000 1.096 101 S CA -0.682 57.464 58.200 -0.091 0.000 0.953 101 S CB 1.042 64.225 63.200 -0.029 0.000 1.107 101 S HN 0.772 nan 8.310 nan 0.000 0.503 102 H N 0.840 119.912 119.070 0.004 0.000 2.541 102 H HA 0.378 4.934 4.556 -0.000 0.000 0.246 102 H C -0.688 174.615 175.328 -0.041 0.000 1.341 102 H CA -0.482 55.568 56.048 0.003 0.000 1.469 102 H CB 0.316 30.105 29.762 0.045 0.000 1.472 102 H HN 0.384 nan 8.280 nan 0.000 0.503 103 I N 2.708 123.303 120.570 0.042 0.000 2.533 103 I HA 0.034 4.204 4.170 -0.000 0.000 0.284 103 I C 0.233 176.260 176.117 -0.149 0.000 1.109 103 I CA 0.591 61.861 61.300 -0.049 0.000 1.412 103 I CB 0.727 38.707 38.000 -0.034 0.000 1.396 103 I HN 0.418 nan 8.210 nan 0.000 0.543 104 T N 6.108 120.486 114.554 -0.293 0.000 2.847 104 T HA 0.453 4.803 4.350 -0.000 0.000 0.291 104 T C -0.291 174.153 174.700 -0.427 0.000 0.998 104 T CA -0.458 61.349 62.100 -0.488 0.000 0.967 104 T CB 1.541 69.727 68.868 -1.137 0.000 0.954 104 T HN 0.218 nan 8.240 nan 0.000 0.441 105 V N 4.903 124.658 119.914 -0.266 0.000 2.513 105 V HA 0.595 4.715 4.120 -0.000 0.000 0.299 105 V C -0.231 175.773 176.094 -0.149 0.000 1.035 105 V CA -0.868 61.324 62.300 -0.180 0.000 0.889 105 V CB 1.679 33.430 31.823 -0.120 0.000 0.988 105 V HN 0.807 nan 8.190 nan 0.000 0.440 106 I N 5.236 125.738 120.570 -0.114 0.000 2.439 106 I HA 0.351 4.521 4.170 -0.000 0.000 0.283 106 I C -1.078 174.989 176.117 -0.084 0.000 1.023 106 I CA -0.535 60.719 61.300 -0.076 0.000 1.100 106 I CB 1.756 39.746 38.000 -0.017 0.000 1.238 106 I HN 0.364 nan 8.210 nan 0.000 0.445 107 L N 5.523 126.707 121.223 -0.065 0.000 2.334 107 L HA 0.757 5.097 4.340 -0.000 0.000 0.277 107 L C 0.604 177.498 176.870 0.039 0.000 1.075 107 L CA 0.128 54.955 54.840 -0.021 0.000 0.804 107 L CB 1.457 43.508 42.059 -0.013 0.000 1.174 107 L HN 0.626 nan 8.230 nan 0.000 0.438 108 G N 1.162 110.080 108.800 0.195 0.000 2.672 108 G HA2 0.527 4.487 3.960 -0.000 0.000 0.292 108 G HA3 0.527 4.487 3.960 -0.000 0.000 0.292 108 G C -1.138 173.957 174.900 0.324 0.000 1.375 108 G CA -0.511 44.779 45.100 0.317 0.000 0.890 108 G HN 0.335 nan 8.290 nan 0.000 0.476 109 E N 0.472 120.748 120.200 0.126 0.000 2.354 109 E HA 0.129 4.479 4.350 -0.000 0.000 0.269 109 E C 0.793 177.247 176.600 -0.244 0.000 1.036 109 E CA -0.439 55.948 56.400 -0.022 0.000 0.876 109 E CB 2.222 31.926 29.700 0.007 0.000 1.009 109 E HN 0.510 nan 8.360 nan 0.000 0.416 110 K N 2.109 122.350 120.400 -0.265 0.000 2.006 110 K HA -0.250 4.070 4.320 -0.000 0.000 0.231 110 K C 1.426 177.961 176.600 -0.108 0.000 0.989 110 K CA 2.721 58.824 56.287 -0.306 0.000 1.076 110 K CB -0.003 32.478 32.500 -0.031 0.000 0.715 110 K HN 0.809 nan 8.250 nan 0.000 0.490 111 H N -5.328 113.638 119.070 -0.173 0.000 1.858 111 H HA 0.139 4.695 4.556 -0.000 0.000 0.121 111 H C 0.647 175.934 175.328 -0.069 0.000 0.978 111 H CA 0.721 56.705 56.048 -0.107 0.000 0.457 111 H CB -1.208 28.495 29.762 -0.099 0.000 0.362 111 H HN 0.645 nan 8.280 nan 0.000 0.254 112 G N 1.523 110.132 108.800 -0.318 0.000 2.804 112 G HA2 0.233 4.193 3.960 -0.000 0.000 0.230 112 G HA3 0.233 4.193 3.960 -0.000 0.000 0.230 112 G C -0.053 174.532 174.900 -0.525 0.000 1.386 112 G CA 1.578 46.469 45.100 -0.347 0.000 0.875 112 G HN 0.988 nan 8.290 nan 0.000 0.557 113 K N 0.000 120.235 120.400 -0.274 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.163 56.287 -0.207 0.000 0.838 113 K CB 0.000 32.423 32.500 -0.128 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543