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 2j01_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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 E N 0.689 120.842 120.200 -0.078 0.000 2.650 2 E HA 0.638 4.988 4.350 -0.000 0.000 0.297 2 E C -2.130 174.298 176.600 -0.286 0.000 1.131 2 E CA -0.885 55.430 56.400 -0.141 0.000 0.913 2 E CB 0.219 29.857 29.700 -0.104 0.000 1.181 2 E HN 1.059 nan 8.360 nan 0.000 0.440 3 A N 2.717 125.361 122.820 -0.293 0.000 2.318 3 A HA 0.618 4.938 4.320 -0.000 0.000 0.317 3 A C -0.506 176.965 177.584 -0.188 0.000 1.159 3 A CA -0.803 51.004 52.037 -0.383 0.000 0.799 3 A CB 1.029 19.829 19.000 -0.334 0.000 1.194 3 A HN 0.441 nan 8.150 nan 0.000 0.479 4 K N 0.722 121.042 120.400 -0.133 0.000 2.177 4 K HA 0.744 5.064 4.320 -0.000 0.000 0.238 4 K C 0.603 177.178 176.600 -0.043 0.000 1.015 4 K CA 0.048 56.298 56.287 -0.061 0.000 0.922 4 K CB 2.002 34.484 32.500 -0.031 0.000 1.127 4 K HN 0.700 nan 8.250 nan 0.000 0.469 5 A N 0.598 123.397 122.820 -0.034 0.000 1.808 5 A HA 0.327 4.647 4.320 -0.000 0.000 0.190 5 A C -0.367 177.183 177.584 -0.057 0.000 1.822 5 A CA -0.215 51.799 52.037 -0.038 0.000 1.090 5 A CB -0.183 18.795 19.000 -0.035 0.000 1.004 5 A HN 0.765 nan 8.150 nan 0.000 0.602 6 I N -0.458 120.070 120.570 -0.070 0.000 8.399 6 I HA -0.143 4.027 4.170 -0.000 0.000 0.126 6 I C -0.098 175.942 176.117 -0.129 0.000 1.785 6 I CA 0.456 61.683 61.300 -0.120 0.000 2.148 6 I CB -1.165 36.745 38.000 -0.148 0.000 3.696 6 I HN 0.685 nan 8.210 nan 0.000 0.202 7 A N 7.540 130.284 122.820 -0.127 0.000 2.360 7 A HA 0.681 5.001 4.320 -0.000 0.000 0.309 7 A C 0.227 177.726 177.584 -0.141 0.000 1.311 7 A CA -0.750 51.218 52.037 -0.115 0.000 0.805 7 A CB 0.772 19.731 19.000 -0.069 0.000 1.144 7 A HN 0.640 nan 8.150 nan 0.000 0.486 8 R N 0.975 121.333 120.500 -0.237 0.000 2.577 8 R HA 0.359 4.699 4.340 -0.000 0.000 0.269 8 R C -0.650 175.587 176.300 -0.104 0.000 1.084 8 R CA -0.463 55.453 56.100 -0.305 0.000 1.163 8 R CB 0.237 29.998 30.300 -0.897 0.000 1.100 8 R HN 0.755 nan 8.270 nan 0.000 0.547 9 Y N -0.856 119.593 120.300 0.249 0.000 3.001 9 Y HA -0.255 4.295 4.550 -0.000 0.000 0.187 9 Y C 1.201 177.067 175.900 -0.057 0.000 1.462 9 Y CA -0.563 57.564 58.100 0.044 0.000 0.936 9 Y CB -1.746 36.738 38.460 0.041 0.000 1.337 9 Y HN 0.374 nan 8.280 nan 0.000 0.428 10 V N -0.455 119.456 119.914 -0.006 0.000 2.346 10 V HA -0.104 4.016 4.120 -0.000 0.000 0.244 10 V C 1.608 177.555 176.094 -0.245 0.000 1.037 10 V CA 1.657 63.831 62.300 -0.210 0.000 1.029 10 V CB -0.158 31.427 31.823 -0.397 0.000 0.663 10 V HN 0.702 nan 8.190 nan 0.000 0.454 11 R N -0.155 120.239 120.500 -0.177 0.000 2.591 11 R HA -0.013 4.327 4.340 -0.000 0.000 0.306 11 R C -1.122 175.104 176.300 -0.123 0.000 1.014 11 R CA 0.401 56.430 56.100 -0.119 0.000 0.616 11 R CB -1.405 28.852 30.300 -0.072 0.000 1.598 11 R HN 0.551 nan 8.270 nan 0.000 0.400 12 I N 0.181 120.691 120.570 -0.100 0.000 2.739 12 I HA 0.123 4.293 4.170 -0.000 0.000 0.288 12 I C -0.386 175.710 176.117 -0.034 0.000 1.582 12 I CA -0.309 60.971 61.300 -0.034 0.000 1.035 12 I CB 1.965 39.954 38.000 -0.019 0.000 1.432 12 I HN 0.302 nan 8.210 nan 0.000 0.444 13 S N 7.090 122.786 115.700 -0.007 0.000 2.560 13 S HA 0.273 4.743 4.470 -0.000 0.000 0.284 13 S C -1.798 172.795 174.600 -0.012 0.000 1.327 13 S CA -0.545 57.647 58.200 -0.014 0.000 1.055 13 S CB 1.163 64.362 63.200 -0.002 0.000 0.868 13 S HN 0.503 nan 8.310 nan 0.000 0.506 14 P HA -0.127 nan 4.420 nan 0.000 0.210 14 P C 1.536 178.837 177.300 0.003 0.000 1.185 14 P CA 1.371 64.459 63.100 -0.021 0.000 0.924 14 P CB 0.014 31.695 31.700 -0.031 0.000 0.786 15 R N -0.104 120.398 120.500 0.005 0.000 2.159 15 R HA -0.254 4.086 4.340 -0.000 0.000 0.252 15 R C 2.239 178.553 176.300 0.024 0.000 1.144 15 R CA 2.091 58.200 56.100 0.015 0.000 0.961 15 R CB -0.576 29.731 30.300 0.012 0.000 0.877 15 R HN 0.253 nan 8.270 nan 0.000 0.444 16 K N -0.204 120.212 120.400 0.026 0.000 2.009 16 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 16 K C 2.148 178.781 176.600 0.054 0.000 1.049 16 K CA 2.052 58.364 56.287 0.041 0.000 0.929 16 K CB -0.223 32.306 32.500 0.049 0.000 0.714 16 K HN 0.235 nan 8.250 nan 0.000 0.440 17 V N -1.330 118.619 119.914 0.057 0.000 2.649 17 V HA -0.067 4.053 4.120 -0.000 0.000 0.248 17 V C 1.881 178.008 176.094 0.056 0.000 1.054 17 V CA 0.837 63.181 62.300 0.072 0.000 1.073 17 V CB -0.566 31.305 31.823 0.079 0.000 0.699 17 V HN 0.164 nan 8.190 nan 0.000 0.463 18 R N -0.180 120.345 120.500 0.042 0.000 2.174 18 R HA -0.196 4.144 4.340 -0.000 0.000 0.253 18 R C 2.131 178.458 176.300 0.045 0.000 1.165 18 R CA 2.060 58.185 56.100 0.043 0.000 0.984 18 R CB -0.756 29.566 30.300 0.037 0.000 0.873 18 R HN 0.416 nan 8.270 nan 0.000 0.456 19 L N -0.005 121.244 121.223 0.044 0.000 1.961 19 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 19 L C 2.519 179.416 176.870 0.045 0.000 1.072 19 L CA 1.704 56.569 54.840 0.042 0.000 0.749 19 L CB -0.990 41.093 42.059 0.040 0.000 0.889 19 L HN 0.077 nan 8.230 nan 0.000 0.432 20 V N -3.602 116.344 119.914 0.052 0.000 2.324 20 V HA -0.269 3.851 4.120 -0.000 0.000 0.250 20 V C 2.341 178.465 176.094 0.049 0.000 1.060 20 V CA 1.749 64.080 62.300 0.052 0.000 1.042 20 V CB -1.411 30.449 31.823 0.061 0.000 0.650 20 V HN 0.246 nan 8.190 nan 0.000 0.450 21 V N 0.956 120.902 119.914 0.053 0.000 2.233 21 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 21 V C 2.476 178.598 176.094 0.047 0.000 1.050 21 V CA 2.630 64.961 62.300 0.052 0.000 1.010 21 V CB -0.945 30.914 31.823 0.060 0.000 0.637 21 V HN 0.516 nan 8.190 nan 0.000 0.444 22 D N -0.446 119.982 120.400 0.045 0.000 2.354 22 D HA -0.132 4.508 4.640 -0.000 0.000 0.216 22 D C 1.607 177.929 176.300 0.036 0.000 0.970 22 D CA 0.710 54.733 54.000 0.039 0.000 0.905 22 D CB -0.185 40.636 40.800 0.036 0.000 0.903 22 D HN 0.304 nan 8.370 nan 0.000 0.508 23 L N 0.022 121.268 121.223 0.038 0.000 2.552 23 L HA 0.033 4.373 4.340 -0.000 0.000 0.227 23 L C 1.451 178.343 176.870 0.038 0.000 1.146 23 L CA 0.781 55.643 54.840 0.037 0.000 0.858 23 L CB 0.170 42.253 42.059 0.040 0.000 0.969 23 L HN 0.066 nan 8.230 nan 0.000 0.451 24 I N -4.962 115.630 120.570 0.037 0.000 4.442 24 I HA 0.245 4.415 4.170 -0.000 0.000 0.331 24 I C 0.885 177.021 176.117 0.033 0.000 1.364 24 I CA -0.453 60.869 61.300 0.036 0.000 1.207 24 I CB -0.396 37.624 38.000 0.032 0.000 1.298 24 I HN -0.122 nan 8.210 nan 0.000 0.463 25 R N 2.889 123.406 120.500 0.029 0.000 2.486 25 R HA 0.234 4.574 4.340 -0.000 0.000 0.304 25 R C 0.825 177.143 176.300 0.030 0.000 0.913 25 R CA 1.302 57.413 56.100 0.018 0.000 1.124 25 R CB -0.350 29.961 30.300 0.018 0.000 0.891 25 R HN 0.728 nan 8.270 nan 0.000 0.410 26 G N 3.947 112.760 108.800 0.021 0.000 2.381 26 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.281 26 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.281 26 G C -0.746 174.254 174.900 0.166 0.000 0.984 26 G CA 0.565 45.724 45.100 0.098 0.000 1.339 26 G HN 0.647 nan 8.290 nan 0.000 0.485 27 K N -0.279 120.234 120.400 0.188 0.000 2.555 27 K HA 0.574 4.894 4.320 -0.000 0.000 0.279 27 K C 0.392 177.120 176.600 0.213 0.000 0.986 27 K CA -0.449 55.941 56.287 0.173 0.000 0.880 27 K CB 1.544 34.101 32.500 0.094 0.000 1.474 27 K HN 0.602 nan 8.250 nan 0.000 0.433 28 S N 0.903 116.693 115.700 0.151 0.000 2.546 28 S HA -0.015 4.455 4.470 -0.000 0.000 0.290 28 S C 1.170 175.839 174.600 0.114 0.000 1.290 28 S CA -0.436 57.847 58.200 0.139 0.000 1.069 28 S CB 0.512 63.759 63.200 0.078 0.000 0.846 28 S HN 0.664 nan 8.310 nan 0.000 0.495 29 L N 2.189 123.482 121.223 0.116 0.000 2.042 29 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 29 L C 2.612 179.515 176.870 0.054 0.000 1.076 29 L CA 2.265 57.147 54.840 0.070 0.000 0.749 29 L CB -0.741 41.354 42.059 0.060 0.000 0.893 29 L HN 1.000 nan 8.230 nan 0.000 0.432 30 E N -0.456 119.778 120.200 0.057 0.000 2.097 30 E HA -0.339 4.011 4.350 -0.000 0.000 0.196 30 E C 2.029 178.657 176.600 0.047 0.000 1.000 30 E CA 1.996 58.423 56.400 0.046 0.000 0.804 30 E CB -0.103 29.624 29.700 0.045 0.000 0.740 30 E HN 0.768 nan 8.360 nan 0.000 0.454 31 E N -0.286 119.946 120.200 0.053 0.000 2.021 31 E HA -0.106 4.244 4.350 -0.000 0.000 0.189 31 E C 2.074 178.705 176.600 0.053 0.000 0.980 31 E CA 0.872 57.303 56.400 0.053 0.000 0.803 31 E CB -0.220 29.512 29.700 0.052 0.000 0.766 31 E HN 0.293 nan 8.360 nan 0.000 0.449 32 A N 1.751 124.601 122.820 0.050 0.000 1.915 32 A HA -0.315 4.005 4.320 -0.000 0.000 0.220 32 A C 2.139 179.742 177.584 0.033 0.000 1.198 32 A CA 2.085 54.147 52.037 0.042 0.000 0.647 32 A CB -0.773 18.248 19.000 0.036 0.000 0.825 32 A HN 0.252 nan 8.150 nan 0.000 0.456 33 R N -0.334 120.183 120.500 0.028 0.000 2.122 33 R HA -0.244 4.096 4.340 -0.000 0.000 0.236 33 R C 2.061 178.371 176.300 0.017 0.000 1.129 33 R CA 2.048 58.156 56.100 0.013 0.000 0.925 33 R CB -0.818 29.490 30.300 0.015 0.000 0.850 33 R HN 0.760 nan 8.270 nan 0.000 0.431 34 N N 0.668 119.398 118.700 0.049 0.000 2.018 34 N HA -0.186 4.554 4.740 -0.000 0.000 0.196 34 N C 1.902 177.482 175.510 0.115 0.000 1.043 34 N CA 1.634 54.743 53.050 0.099 0.000 0.856 34 N CB -0.371 38.192 38.487 0.126 0.000 1.042 34 N HN 0.138 nan 8.380 nan 0.000 0.423 35 I N 1.117 121.743 120.570 0.094 0.000 2.148 35 I HA -0.386 3.784 4.170 -0.000 0.000 0.229 35 I C 2.136 178.295 176.117 0.070 0.000 0.993 35 I CA 1.540 62.895 61.300 0.091 0.000 1.295 35 I CB -0.654 37.383 38.000 0.063 0.000 1.004 35 I HN 0.181 nan 8.210 nan 0.000 0.386 36 L N -0.020 121.222 121.223 0.031 0.000 2.103 36 L HA -0.293 4.047 4.340 -0.000 0.000 0.215 36 L C 2.673 179.517 176.870 -0.044 0.000 1.080 36 L CA 1.538 56.380 54.840 0.004 0.000 0.764 36 L CB -0.860 41.195 42.059 -0.008 0.000 0.890 36 L HN 0.345 nan 8.230 nan 0.000 0.435 37 R N 0.151 120.596 120.500 -0.092 0.000 2.170 37 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 37 R C 0.822 176.822 176.300 -0.502 0.000 1.145 37 R CA 1.746 57.667 56.100 -0.297 0.000 0.984 37 R CB -0.290 29.804 30.300 -0.343 0.000 0.869 37 R HN 0.430 nan 8.270 nan 0.000 0.455 38 Y N -1.212 119.095 120.300 0.012 0.000 2.715 38 Y HA 0.350 4.900 4.550 -0.000 0.000 0.255 38 Y C -0.513 175.393 175.900 0.010 0.000 1.139 38 Y CA -0.509 57.597 58.100 0.010 0.000 1.151 38 Y CB 0.699 39.164 38.460 0.009 0.000 1.201 38 Y HN -0.189 nan 8.280 nan 0.000 0.556 39 T N 0.370 114.982 114.554 0.097 0.000 2.744 39 T HA 0.110 4.460 4.350 -0.000 0.000 0.291 39 T C -0.057 174.674 174.700 0.051 0.000 0.957 39 T CA -0.576 61.568 62.100 0.074 0.000 1.002 39 T CB 0.461 69.362 68.868 0.054 0.000 0.919 39 T HN 0.072 nan 8.240 nan 0.000 0.468 40 N N 4.284 123.016 118.700 0.053 0.000 2.508 40 N HA 0.215 4.955 4.740 -0.000 0.000 0.253 40 N C -0.394 175.133 175.510 0.029 0.000 1.145 40 N CA 0.102 53.174 53.050 0.037 0.000 0.973 40 N CB -0.013 38.497 38.487 0.039 0.000 1.305 40 N HN 0.442 nan 8.380 nan 0.000 0.506 41 K N 0.973 121.387 120.400 0.023 0.000 2.672 41 K HA 0.180 4.500 4.320 -0.000 0.000 0.295 41 K C 0.311 176.922 176.600 0.018 0.000 1.042 41 K CA -0.612 55.693 56.287 0.029 0.000 0.869 41 K CB 1.063 33.588 32.500 0.042 0.000 1.541 41 K HN 0.223 nan 8.250 nan 0.000 0.396 42 R N 0.323 120.846 120.500 0.038 0.000 2.175 42 R HA 0.043 4.383 4.340 -0.000 0.000 0.202 42 R C 1.613 177.943 176.300 0.049 0.000 1.018 42 R CA 1.544 57.654 56.100 0.017 0.000 1.029 42 R CB -0.327 30.017 30.300 0.073 0.000 0.959 42 R HN 0.821 nan 8.270 nan 0.000 0.480 43 G N 1.015 109.902 108.800 0.143 0.000 2.503 43 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.221 43 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.221 43 G C 1.427 176.402 174.900 0.124 0.000 1.131 43 G CA 1.143 46.373 45.100 0.217 0.000 0.756 43 G HN 0.476 nan 8.290 nan 0.000 0.572 44 A N 0.688 123.538 122.820 0.050 0.000 1.877 44 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 44 A C 2.163 179.735 177.584 -0.021 0.000 1.301 44 A CA 2.233 54.279 52.037 0.015 0.000 0.699 44 A CB -1.362 17.640 19.000 0.003 0.000 0.844 44 A HN 0.732 nan 8.150 nan 0.000 0.464 45 Y N -0.524 119.646 120.300 -0.217 0.000 2.271 45 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 45 Y C 1.744 177.467 175.900 -0.295 0.000 1.189 45 Y CA 2.121 60.035 58.100 -0.312 0.000 1.229 45 Y CB -0.338 37.832 38.460 -0.484 0.000 0.973 45 Y HN 0.281 nan 8.280 nan 0.000 0.537 46 F N -1.800 118.123 119.950 -0.046 0.000 2.148 46 F HA -0.051 4.476 4.527 -0.000 0.000 0.285 46 F C 2.389 178.115 175.800 -0.125 0.000 1.092 46 F CA 1.176 59.100 58.000 -0.126 0.000 1.218 46 F CB -1.326 37.675 39.000 0.002 0.000 1.059 46 F HN -0.281 nan 8.300 nan 0.000 0.490 47 V N 0.539 120.540 119.914 0.145 0.000 2.546 47 V HA -0.319 3.801 4.120 -0.000 0.000 0.254 47 V C 2.378 178.469 176.094 -0.004 0.000 1.076 47 V CA 1.440 63.775 62.300 0.058 0.000 1.087 47 V CB -1.500 30.358 31.823 0.058 0.000 0.674 47 V HN 0.364 nan 8.190 nan 0.000 0.470 48 A N 0.212 123.005 122.820 -0.045 0.000 1.848 48 A HA -0.314 4.006 4.320 -0.000 0.000 0.211 48 A C 2.170 179.694 177.584 -0.099 0.000 1.225 48 A CA 2.388 54.377 52.037 -0.080 0.000 0.637 48 A CB -0.851 18.076 19.000 -0.122 0.000 0.867 48 A HN 0.469 nan 8.150 nan 0.000 0.463 49 K N -0.945 119.345 120.400 -0.183 0.000 2.037 49 K HA -0.283 4.037 4.320 -0.000 0.000 0.229 49 K C 1.871 178.421 176.600 -0.085 0.000 1.040 49 K CA 2.971 59.159 56.287 -0.164 0.000 0.981 49 K CB -0.932 31.416 32.500 -0.254 0.000 0.749 49 K HN 0.399 nan 8.250 nan 0.000 0.451 50 V N 1.492 121.370 119.914 -0.060 0.000 2.215 50 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 50 V C 2.136 178.210 176.094 -0.034 0.000 1.054 50 V CA 2.429 64.707 62.300 -0.037 0.000 1.012 50 V CB -0.655 31.154 31.823 -0.023 0.000 0.639 50 V HN 0.600 nan 8.190 nan 0.000 0.448 51 L N 0.183 121.390 121.223 -0.027 0.000 2.103 51 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 51 L C 2.468 179.323 176.870 -0.026 0.000 1.080 51 L CA 3.084 57.910 54.840 -0.023 0.000 0.764 51 L CB -1.408 40.642 42.059 -0.015 0.000 0.890 51 L HN 0.676 nan 8.230 nan 0.000 0.435 52 E N -0.286 119.895 120.200 -0.032 0.000 2.077 52 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 52 E C 2.409 178.995 176.600 -0.022 0.000 0.989 52 E CA 1.606 57.989 56.400 -0.028 0.000 0.800 52 E CB -0.176 29.500 29.700 -0.039 0.000 0.746 52 E HN 0.515 nan 8.360 nan 0.000 0.452 53 S N -0.870 114.814 115.700 -0.026 0.000 2.371 53 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 53 S C 2.033 176.624 174.600 -0.016 0.000 1.029 53 S CA 1.116 59.305 58.200 -0.019 0.000 0.978 53 S CB -0.470 62.717 63.200 -0.022 0.000 0.833 53 S HN 0.411 nan 8.310 nan 0.000 0.466 54 A N 1.718 124.523 122.820 -0.025 0.000 1.927 54 A HA -0.013 4.307 4.320 -0.000 0.000 0.220 54 A C 2.409 179.975 177.584 -0.031 0.000 1.185 54 A CA 2.171 54.186 52.037 -0.036 0.000 0.639 54 A CB -1.514 17.459 19.000 -0.046 0.000 0.820 54 A HN 0.756 nan 8.150 nan 0.000 0.451 55 A N -0.154 122.654 122.820 -0.020 0.000 1.842 55 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 55 A C 2.593 180.179 177.584 0.004 0.000 1.206 55 A CA 2.937 54.970 52.037 -0.008 0.000 0.630 55 A CB -1.533 17.466 19.000 -0.002 0.000 0.839 55 A HN 1.415 nan 8.150 nan 0.000 0.447 56 A N 0.214 123.037 122.820 0.006 0.000 1.879 56 A HA -0.399 3.921 4.320 -0.000 0.000 0.222 56 A C 1.844 179.449 177.584 0.035 0.000 1.368 56 A CA 2.596 54.643 52.037 0.016 0.000 0.707 56 A CB -1.664 17.342 19.000 0.010 0.000 0.846 56 A HN 0.782 nan 8.150 nan 0.000 0.468 57 N N -0.074 118.650 118.700 0.041 0.000 2.058 57 N HA -0.283 4.457 4.740 -0.000 0.000 0.200 57 N C 1.996 177.593 175.510 0.146 0.000 1.033 57 N CA 1.657 54.764 53.050 0.096 0.000 0.880 57 N CB -0.448 38.083 38.487 0.073 0.000 1.069 57 N HN 0.621 nan 8.380 nan 0.000 0.461 58 A N 0.869 123.711 122.820 0.036 0.000 1.944 58 A HA -0.234 4.086 4.320 -0.000 0.000 0.222 58 A C 2.329 179.968 177.584 0.091 0.000 1.237 58 A CA 2.083 54.126 52.037 0.009 0.000 0.668 58 A CB -1.081 17.904 19.000 -0.025 0.000 0.830 58 A HN 0.185 nan 8.150 nan 0.000 0.471 59 V N 0.084 120.040 119.914 0.069 0.000 2.388 59 V HA -0.179 3.941 4.120 -0.000 0.000 0.217 59 V C 2.379 178.513 176.094 0.066 0.000 1.085 59 V CA 1.304 63.639 62.300 0.059 0.000 1.092 59 V CB -0.921 30.923 31.823 0.036 0.000 0.695 59 V HN 0.758 nan 8.190 nan 0.000 0.482 60 N N 0.638 119.367 118.700 0.047 0.000 2.182 60 N HA -0.300 4.440 4.740 -0.000 0.000 0.200 60 N C 1.437 176.961 175.510 0.023 0.000 0.989 60 N CA 2.806 55.874 53.050 0.031 0.000 0.907 60 N CB -0.309 38.194 38.487 0.026 0.000 1.048 60 N HN 0.667 nan 8.380 nan 0.000 0.494 61 N N -2.039 116.697 118.700 0.061 0.000 2.454 61 N HA -0.007 4.733 4.740 -0.000 0.000 0.177 61 N C 0.205 175.608 175.510 -0.180 0.000 1.049 61 N CA 0.290 53.313 53.050 -0.045 0.000 0.887 61 N CB 0.197 38.656 38.487 -0.047 0.000 1.095 61 N HN 0.358 nan 8.380 nan 0.000 0.446 62 H N 0.861 119.930 119.070 -0.002 0.000 2.581 62 H HA 0.081 4.637 4.556 -0.000 0.000 0.275 62 H C -0.775 174.554 175.328 0.001 0.000 1.126 62 H CA -0.622 55.426 56.048 -0.001 0.000 1.097 62 H CB -0.188 29.573 29.762 -0.000 0.000 1.626 62 H HN 0.177 nan 8.280 nan 0.000 0.565 63 D N 0.839 121.295 120.400 0.093 0.000 3.060 63 D HA -0.273 4.367 4.640 -0.000 0.000 0.209 63 D C 0.291 176.627 176.300 0.061 0.000 1.232 63 D CA 0.540 54.574 54.000 0.056 0.000 0.841 63 D CB -0.917 39.900 40.800 0.029 0.000 0.863 63 D HN 0.498 nan 8.370 nan 0.000 0.389 64 M N 0.459 120.095 119.600 0.060 0.000 2.379 64 M HA 0.189 4.669 4.480 -0.000 0.000 0.265 64 M C 0.899 177.217 176.300 0.030 0.000 1.095 64 M CA -0.353 54.975 55.300 0.046 0.000 1.075 64 M CB 0.763 33.388 32.600 0.042 0.000 1.443 64 M HN 0.381 nan 8.290 nan 0.000 0.519 65 L N 2.019 123.259 121.223 0.027 0.000 2.626 65 L HA -0.229 4.111 4.340 -0.000 0.000 0.619 65 L C 0.995 177.877 176.870 0.021 0.000 1.001 65 L CA -0.163 54.687 54.840 0.018 0.000 1.326 65 L CB -0.046 42.017 42.059 0.007 0.000 1.890 65 L HN 0.477 nan 8.230 nan 0.000 0.909 66 E N 2.658 122.872 120.200 0.022 0.000 2.160 66 E HA -0.341 4.009 4.350 -0.000 0.000 0.237 66 E C 1.045 177.663 176.600 0.030 0.000 1.069 66 E CA 2.696 59.111 56.400 0.026 0.000 0.950 66 E CB -0.008 29.705 29.700 0.021 0.000 0.832 66 E HN 0.855 nan 8.360 nan 0.000 0.496 67 D N -0.461 119.952 120.400 0.021 0.000 2.244 67 D HA -0.230 4.410 4.640 -0.000 0.000 0.197 67 D C 1.942 178.255 176.300 0.022 0.000 1.006 67 D CA 1.350 55.361 54.000 0.019 0.000 0.888 67 D CB -0.276 40.528 40.800 0.006 0.000 0.912 67 D HN 0.330 nan 8.370 nan 0.000 0.452 68 R N -0.121 120.388 120.500 0.015 0.000 2.300 68 R HA 0.080 4.420 4.340 -0.000 0.000 0.199 68 R C 0.334 176.677 176.300 0.072 0.000 0.920 68 R CA -0.157 55.948 56.100 0.008 0.000 1.046 68 R CB 0.169 30.446 30.300 -0.039 0.000 0.984 68 R HN 0.165 nan 8.270 nan 0.000 0.493 69 L N -1.654 119.633 121.223 0.107 0.000 2.399 69 L HA 0.446 4.786 4.340 -0.000 0.000 0.265 69 L C 0.071 177.114 176.870 0.287 0.000 1.089 69 L CA -1.054 53.907 54.840 0.203 0.000 0.802 69 L CB -0.090 42.035 42.059 0.110 0.000 1.180 69 L HN 0.028 nan 8.230 nan 0.000 0.454 70 Y N -1.634 118.672 120.300 0.010 0.000 3.246 70 Y HA 0.832 5.382 4.550 -0.000 0.000 0.281 70 Y C -0.788 175.113 175.900 0.002 0.000 1.948 70 Y CA -1.521 56.585 58.100 0.011 0.000 1.035 70 Y CB 1.102 39.573 38.460 0.018 0.000 1.620 70 Y HN 0.181 nan 8.280 nan 0.000 0.500 71 V N 2.526 122.264 119.914 -0.293 0.000 2.217 71 V HA 0.195 4.315 4.120 -0.000 0.000 0.264 71 V C 0.857 176.582 176.094 -0.614 0.000 1.107 71 V CA -0.421 61.661 62.300 -0.364 0.000 0.913 71 V CB 0.139 31.897 31.823 -0.109 0.000 1.153 71 V HN 0.743 nan 8.190 nan 0.000 0.469 72 K N 3.764 123.667 120.400 -0.827 0.000 2.034 72 K HA -0.077 4.243 4.320 -0.000 0.000 0.214 72 K C 0.651 177.081 176.600 -0.284 0.000 1.051 72 K CA 1.975 57.904 56.287 -0.597 0.000 0.931 72 K CB 0.044 32.319 32.500 -0.375 0.000 0.715 72 K HN 0.812 nan 8.250 nan 0.000 0.446 73 A N -2.449 120.238 122.820 -0.222 0.000 2.566 73 A HA 0.748 5.068 4.320 -0.000 0.000 0.290 73 A C -1.703 175.830 177.584 -0.086 0.000 1.071 73 A CA -0.461 51.481 52.037 -0.158 0.000 0.658 73 A CB 0.903 19.774 19.000 -0.216 0.000 1.285 73 A HN 0.465 nan 8.150 nan 0.000 0.427 74 A N -0.264 122.543 122.820 -0.020 0.000 2.599 74 A HA 0.911 5.231 4.320 -0.000 0.000 0.294 74 A C -1.338 176.455 177.584 0.348 0.000 1.055 74 A CA -0.048 52.099 52.037 0.184 0.000 0.683 74 A CB 1.040 20.095 19.000 0.091 0.000 1.278 74 A HN 2.516 nan 8.150 nan 0.000 0.412 75 Y N -2.362 117.927 120.300 -0.017 0.000 2.814 75 Y HA 0.780 5.330 4.550 -0.000 0.000 0.348 75 Y C -1.511 174.390 175.900 0.003 0.000 1.245 75 Y CA -1.474 56.623 58.100 -0.006 0.000 1.086 75 Y CB 0.357 38.813 38.460 -0.007 0.000 1.373 75 Y HN 1.550 nan 8.280 nan 0.000 0.451 76 V N 1.521 121.418 119.914 -0.029 0.000 2.841 76 V HA 0.690 4.810 4.120 -0.000 0.000 0.310 76 V C -1.687 174.348 176.094 -0.100 0.000 1.090 76 V CA -0.312 61.917 62.300 -0.118 0.000 0.930 76 V CB 1.953 33.753 31.823 -0.039 0.000 1.014 76 V HN 0.905 nan 8.190 nan 0.000 0.425 77 D N 2.965 123.301 120.400 -0.108 0.000 2.340 77 D HA 0.384 5.024 4.640 -0.000 0.000 0.240 77 D C -0.793 175.437 176.300 -0.117 0.000 1.001 77 D CA -0.314 53.649 54.000 -0.062 0.000 0.888 77 D CB 2.430 43.219 40.800 -0.018 0.000 1.310 77 D HN 0.771 nan 8.370 nan 0.000 0.474 78 E N -0.131 120.006 120.200 -0.106 0.000 2.392 78 E HA 0.411 4.761 4.350 -0.000 0.000 0.264 78 E C -0.029 176.394 176.600 -0.296 0.000 1.024 78 E CA -0.019 56.290 56.400 -0.151 0.000 0.903 78 E CB 0.729 30.383 29.700 -0.077 0.000 0.963 78 E HN 0.474 nan 8.360 nan 0.000 0.432 79 G N 3.316 111.907 108.800 -0.348 0.000 2.820 79 G HA2 0.503 4.463 3.960 -0.000 0.000 0.291 79 G HA3 0.503 4.463 3.960 -0.000 0.000 0.291 79 G C -2.418 172.409 174.900 -0.121 0.000 1.323 79 G CA -1.370 43.497 45.100 -0.387 0.000 1.055 79 G HN 0.606 nan 8.290 nan 0.000 0.520 80 P HA 0.372 nan 4.420 nan 0.000 0.282 80 P C -0.218 177.025 177.300 -0.095 0.000 1.274 80 P CA 0.095 63.153 63.100 -0.071 0.000 0.770 80 P CB 1.218 32.861 31.700 -0.094 0.000 0.867 81 A N 4.651 127.428 122.820 -0.072 0.000 2.351 81 A HA 0.431 4.751 4.320 -0.000 0.000 0.257 81 A C -0.134 177.413 177.584 -0.062 0.000 1.087 81 A CA -0.410 51.588 52.037 -0.065 0.000 0.798 81 A CB -0.087 18.883 19.000 -0.049 0.000 1.033 81 A HN 0.489 nan 8.150 nan 0.000 0.488 82 L N 2.275 123.464 121.223 -0.056 0.000 2.262 82 L HA 0.324 4.664 4.340 -0.000 0.000 0.288 82 L C 0.313 177.162 176.870 -0.036 0.000 1.035 82 L CA 0.248 55.058 54.840 -0.050 0.000 0.820 82 L CB 0.824 42.854 42.059 -0.049 0.000 1.204 82 L HN 0.607 nan 8.230 nan 0.000 0.424 83 K N 4.192 124.573 120.400 -0.032 0.000 2.218 83 K HA 0.627 4.947 4.320 -0.000 0.000 0.276 83 K C -0.347 176.240 176.600 -0.021 0.000 1.022 83 K CA -0.716 55.556 56.287 -0.024 0.000 0.946 83 K CB 0.923 33.410 32.500 -0.022 0.000 1.000 83 K HN 0.325 nan 8.250 nan 0.000 0.468 84 R N 1.155 121.645 120.500 -0.017 0.000 2.698 84 R HA 0.365 4.705 4.340 -0.000 0.000 0.275 84 R C -1.025 175.268 176.300 -0.011 0.000 1.001 84 R CA -0.984 55.108 56.100 -0.014 0.000 0.896 84 R CB 1.421 31.714 30.300 -0.012 0.000 1.218 84 R HN 0.305 nan 8.270 nan 0.000 0.462 85 V N 2.728 122.637 119.914 -0.010 0.000 2.546 85 V HA 0.333 4.453 4.120 -0.000 0.000 0.284 85 V C -0.183 175.908 176.094 -0.006 0.000 1.050 85 V CA -0.726 61.569 62.300 -0.008 0.000 0.981 85 V CB 1.370 33.189 31.823 -0.007 0.000 0.990 85 V HN 0.457 nan 8.190 nan 0.000 0.474 86 L N 8.302 129.522 121.223 -0.005 0.000 2.345 86 L HA 0.619 4.959 4.340 -0.000 0.000 0.274 86 L C -2.615 174.253 176.870 -0.004 0.000 0.999 86 L CA -2.241 52.596 54.840 -0.004 0.000 0.849 86 L CB 1.547 43.603 42.059 -0.004 0.000 1.220 86 L HN 0.386 nan 8.230 nan 0.000 0.422 87 P HA 0.159 nan 4.420 nan 0.000 0.258 87 P C -0.900 176.399 177.300 -0.002 0.000 1.187 87 P CA 0.112 63.211 63.100 -0.003 0.000 0.767 87 P CB 0.374 32.072 31.700 -0.003 0.000 0.770 88 R N 3.256 123.754 120.500 -0.002 0.000 2.668 88 R HA 0.700 5.040 4.340 -0.000 0.000 0.279 88 R C -0.291 176.008 176.300 -0.002 0.000 0.976 88 R CA -1.171 54.928 56.100 -0.002 0.000 0.978 88 R CB 0.681 30.980 30.300 -0.002 0.000 1.133 88 R HN 0.437 nan 8.270 nan 0.000 0.484 89 A N 2.604 125.423 122.820 -0.001 0.000 2.565 89 A HA 0.142 4.462 4.320 -0.000 0.000 0.237 89 A C -0.060 177.523 177.584 -0.001 0.000 1.053 89 A CA 0.459 52.496 52.037 -0.001 0.000 0.755 89 A CB -0.113 18.887 19.000 -0.001 0.000 0.980 89 A HN 0.824 nan 8.150 nan 0.000 0.506 90 R N 0.755 121.255 120.500 -0.001 0.000 3.527 90 R HA -0.179 4.161 4.340 -0.000 0.000 0.288 90 R C 0.905 177.204 176.300 -0.001 0.000 1.146 90 R CA 0.854 56.953 56.100 -0.001 0.000 0.778 90 R CB -2.204 28.096 30.300 -0.001 0.000 1.289 90 R HN 2.538 nan 8.270 nan 0.000 0.454 91 G N 0.527 109.326 108.800 -0.002 0.000 2.356 91 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.296 91 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.296 91 G C 0.744 175.643 174.900 -0.002 0.000 1.022 91 G CA 0.912 46.011 45.100 -0.002 0.000 0.961 91 G HN 0.567 nan 8.290 nan 0.000 0.510 92 R N 0.530 121.029 120.500 -0.002 0.000 2.066 92 R HA 0.442 4.782 4.340 -0.000 0.000 0.224 92 R C 1.635 177.933 176.300 -0.003 0.000 1.122 92 R CA 1.201 57.300 56.100 -0.002 0.000 0.974 92 R CB -0.199 30.100 30.300 -0.002 0.000 0.871 92 R HN 1.867 nan 8.270 nan 0.000 0.435 93 A N 1.932 124.750 122.820 -0.003 0.000 1.935 93 A HA -0.146 4.174 4.320 -0.000 0.000 0.488 93 A C -1.216 176.366 177.584 -0.004 0.000 0.501 93 A CA 0.821 52.856 52.037 -0.004 0.000 0.379 93 A CB -0.738 18.260 19.000 -0.004 0.000 2.852 93 A HN 0.485 nan 8.150 nan 0.000 0.390 94 D N 0.503 120.900 120.400 -0.004 0.000 2.450 94 D HA 0.719 5.359 4.640 -0.000 0.000 0.238 94 D C 0.443 176.739 176.300 -0.006 0.000 1.020 94 D CA 0.239 54.236 54.000 -0.005 0.000 1.010 94 D CB 1.366 42.164 40.800 -0.004 0.000 1.342 94 D HN 1.040 nan 8.370 nan 0.000 0.530 95 I N -0.840 119.726 120.570 -0.007 0.000 2.330 95 I HA 0.482 4.652 4.170 -0.000 0.000 0.286 95 I C -0.247 175.865 176.117 -0.009 0.000 1.025 95 I CA -0.708 60.587 61.300 -0.009 0.000 1.197 95 I CB 1.096 39.090 38.000 -0.010 0.000 1.358 95 I HN 0.145 nan 8.210 nan 0.000 0.467 96 I N 6.373 126.938 120.570 -0.009 0.000 2.472 96 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 96 I C -0.078 176.032 176.117 -0.012 0.000 1.016 96 I CA -0.419 60.876 61.300 -0.009 0.000 1.348 96 I CB 0.700 38.696 38.000 -0.007 0.000 1.417 96 I HN 0.638 nan 8.210 nan 0.000 0.521 97 K N 7.758 128.151 120.400 -0.013 0.000 2.347 97 K HA 0.274 4.594 4.320 -0.000 0.000 0.262 97 K C -0.893 175.695 176.600 -0.019 0.000 1.052 97 K CA -0.862 55.414 56.287 -0.018 0.000 0.946 97 K CB 0.830 33.319 32.500 -0.019 0.000 1.220 97 K HN 0.358 nan 8.250 nan 0.000 0.450 98 K N 4.089 124.476 120.400 -0.022 0.000 2.237 98 K HA 0.083 4.403 4.320 -0.000 0.000 0.283 98 K C 0.527 177.108 176.600 -0.032 0.000 1.080 98 K CA 0.053 56.327 56.287 -0.022 0.000 0.965 98 K CB 0.135 32.622 32.500 -0.022 0.000 1.098 98 K HN 0.314 nan 8.250 nan 0.000 0.434 99 R N 0.628 121.109 120.500 -0.031 0.000 2.822 99 R HA 0.172 4.512 4.340 -0.000 0.000 0.277 99 R C 0.651 176.917 176.300 -0.057 0.000 1.102 99 R CA 0.061 56.135 56.100 -0.044 0.000 1.207 99 R CB 0.404 30.681 30.300 -0.038 0.000 1.139 99 R HN 0.404 nan 8.270 nan 0.000 0.557 100 T N -0.675 113.832 114.554 -0.078 0.000 2.916 100 T HA 0.397 4.747 4.350 -0.000 0.000 0.305 100 T C -1.124 173.492 174.700 -0.140 0.000 1.119 100 T CA -0.398 61.647 62.100 -0.092 0.000 1.008 100 T CB 1.394 70.219 68.868 -0.071 0.000 1.129 100 T HN 0.469 nan 8.240 nan 0.000 0.480 101 S N 1.472 117.088 115.700 -0.140 0.000 2.600 101 S HA 0.525 4.995 4.470 -0.000 0.000 0.300 101 S C -1.256 173.277 174.600 -0.111 0.000 1.087 101 S CA -0.683 57.418 58.200 -0.165 0.000 0.965 101 S CB 1.033 64.166 63.200 -0.113 0.000 1.089 101 S HN 0.765 nan 8.310 nan 0.000 0.496 102 H N 1.183 120.178 119.070 -0.125 0.000 2.697 102 H HA 0.387 4.943 4.556 0.000 0.000 0.270 102 H C -0.707 174.494 175.328 -0.211 0.000 1.188 102 H CA -0.480 55.455 56.048 -0.187 0.000 1.322 102 H CB 0.311 29.949 29.762 -0.206 0.000 1.405 102 H HN 0.373 nan 8.280 nan 0.000 0.502 103 I N 3.346 123.879 120.570 -0.061 0.000 2.337 103 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 103 I C 0.181 176.224 176.117 -0.124 0.000 1.046 103 I CA 0.037 61.283 61.300 -0.089 0.000 1.324 103 I CB 0.786 38.761 38.000 -0.041 0.000 1.409 103 I HN 0.421 nan 8.210 nan 0.000 0.494 104 T N 5.810 120.252 114.554 -0.186 0.000 2.823 104 T HA 0.615 4.965 4.350 -0.000 0.000 0.279 104 T C -0.289 174.445 174.700 0.056 0.000 0.998 104 T CA -0.552 61.470 62.100 -0.129 0.000 0.994 104 T CB 2.284 70.958 68.868 -0.323 0.000 0.960 104 T HN 0.239 nan 8.240 nan 0.000 0.448 105 V N 4.336 124.283 119.914 0.055 0.000 2.668 105 V HA 0.534 4.654 4.120 -0.000 0.000 0.304 105 V C -0.762 175.336 176.094 0.006 0.000 1.071 105 V CA -0.953 61.375 62.300 0.047 0.000 0.894 105 V CB 1.782 33.608 31.823 0.006 0.000 1.008 105 V HN 0.882 nan 8.190 nan 0.000 0.425 106 I N 3.143 123.697 120.570 -0.026 0.000 2.439 106 I HA 0.623 4.793 4.170 -0.000 0.000 0.283 106 I C -0.884 175.138 176.117 -0.158 0.000 1.023 106 I CA -0.676 60.574 61.300 -0.083 0.000 1.100 106 I CB 1.420 39.375 38.000 -0.075 0.000 1.238 106 I HN 0.278 nan 8.210 nan 0.000 0.445 107 L N 5.310 126.439 121.223 -0.156 0.000 2.475 107 L HA 0.860 5.200 4.340 -0.000 0.000 0.250 107 L C 0.870 177.610 176.870 -0.216 0.000 1.224 107 L CA 0.288 55.012 54.840 -0.193 0.000 0.821 107 L CB 0.941 42.933 42.059 -0.112 0.000 1.141 107 L HN 0.935 nan 8.230 nan 0.000 0.494 108 G N -0.826 107.856 108.800 -0.196 0.000 2.576 108 G HA2 0.433 4.393 3.960 -0.000 0.000 0.290 108 G HA3 0.433 4.393 3.960 -0.000 0.000 0.290 108 G C -1.573 173.467 174.900 0.234 0.000 1.442 108 G CA -0.638 44.437 45.100 -0.042 0.000 0.792 108 G HN 0.393 nan 8.290 nan 0.000 0.491 109 E N 0.186 120.528 120.200 0.237 0.000 2.283 109 E HA 0.249 4.599 4.350 -0.000 0.000 0.278 109 E C 0.460 177.184 176.600 0.207 0.000 1.027 109 E CA -0.680 55.838 56.400 0.198 0.000 0.843 109 E CB 2.326 32.078 29.700 0.086 0.000 1.062 109 E HN 0.376 nan 8.360 nan 0.000 0.401 110 K N 2.429 122.860 120.400 0.053 0.000 1.974 110 K HA -0.071 4.249 4.320 -0.000 0.000 0.211 110 K C 0.791 177.421 176.600 0.050 0.000 1.039 110 K CA 1.618 57.821 56.287 -0.141 0.000 0.947 110 K CB 0.092 32.546 32.500 -0.077 0.000 0.735 110 K HN 0.672 nan 8.250 nan 0.000 0.441 111 H N -3.945 115.069 119.070 -0.094 0.000 2.933 111 H HA 0.590 5.146 4.556 -0.000 0.000 0.310 111 H C -0.785 174.524 175.328 -0.033 0.000 1.351 111 H CA -0.876 55.135 56.048 -0.061 0.000 1.137 111 H CB 1.033 30.751 29.762 -0.073 0.000 1.853 111 H HN 0.242 nan 8.280 nan 0.000 0.539 112 G N -0.310 108.473 108.800 -0.029 0.000 3.411 112 G HA2 0.535 4.495 3.960 -0.000 0.000 0.298 112 G HA3 0.535 4.495 3.960 -0.000 0.000 0.298 112 G C -0.754 174.147 174.900 0.002 0.000 3.379 112 G CA 0.067 45.117 45.100 -0.083 0.000 0.608 112 G HN 0.786 nan 8.290 nan 0.000 0.292 113 K N 0.000 120.422 120.400 0.037 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.310 56.287 0.039 0.000 0.838 113 K CB 0.000 32.538 32.500 0.063 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543