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 1hmo_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFPIPDPYCW DISFRTFYTI IDDEHKTLFN GILLLSQADN ADHLNELRRC DATA SEQUENCE TGKHFLNEQQ LMQSSQYAGY AEHKKAHDDF IHKLDTWDGD VTYAKNWLVN DATA SEQUENCE HIKTIDFKYR GKI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.484 174.900 -0.694 0.000 0.946 1 G CA 0.000 44.767 45.100 -0.555 0.000 0.502 2 F N 2.017 121.930 119.950 -0.061 0.000 2.470 2 F HA 0.685 5.211 4.527 -0.000 0.000 0.329 2 F C -1.534 174.261 175.800 -0.009 0.000 1.072 2 F CA -2.409 55.555 58.000 -0.061 0.000 0.989 2 F CB 1.517 40.448 39.000 -0.115 0.000 1.193 2 F HN 0.196 nan 8.300 nan 0.000 0.481 3 P HA 0.105 nan 4.420 nan 0.000 0.269 3 P C -0.662 176.761 177.300 0.206 0.000 1.209 3 P CA -0.086 63.096 63.100 0.136 0.000 0.776 3 P CB 0.519 32.275 31.700 0.093 0.000 0.876 4 I N 3.431 124.117 120.570 0.193 0.000 2.297 4 I HA 0.218 4.387 4.170 -0.002 0.000 0.291 4 I C -1.901 174.361 176.117 0.241 0.000 1.033 4 I CA -2.929 58.531 61.300 0.268 0.000 1.253 4 I CB -0.090 38.057 38.000 0.246 0.000 1.396 4 I HN 0.202 nan 8.210 nan 0.000 0.476 5 P HA 0.173 nan 4.420 nan 0.000 0.266 5 P C -0.745 176.664 177.300 0.182 0.000 1.195 5 P CA 0.066 63.251 63.100 0.143 0.000 0.768 5 P CB 0.830 32.550 31.700 0.032 0.000 0.838 6 D N 1.471 121.943 120.400 0.121 0.000 2.686 6 D HA 0.320 4.959 4.640 -0.002 0.000 0.249 6 D C -2.110 174.239 176.300 0.081 0.000 1.260 6 D CA -1.480 52.596 54.000 0.127 0.000 0.910 6 D CB 0.590 41.457 40.800 0.113 0.000 1.323 6 D HN 0.227 nan 8.370 nan 0.000 0.561 7 P HA 0.086 nan 4.420 nan 0.000 0.272 7 P C -0.806 176.587 177.300 0.156 0.000 1.230 7 P CA -0.300 62.870 63.100 0.118 0.000 0.788 7 P CB 0.414 32.166 31.700 0.086 0.000 0.949 8 Y N 1.075 121.431 120.300 0.093 0.000 2.517 8 Y HA 0.232 4.781 4.550 -0.002 0.000 0.341 8 Y C -0.317 175.701 175.900 0.197 0.000 1.247 8 Y CA 0.159 58.355 58.100 0.160 0.000 1.774 8 Y CB -0.446 38.104 38.460 0.150 0.000 1.641 8 Y HN 0.291 nan 8.280 nan 0.000 0.457 9 C N 3.351 122.584 119.300 -0.111 0.000 2.994 9 C HA 0.191 4.650 4.460 -0.002 0.000 0.305 9 C C -0.660 173.881 174.990 -0.747 0.000 1.251 9 C CA -1.643 57.239 59.018 -0.227 0.000 1.478 9 C CB 0.479 28.176 27.740 -0.072 0.000 1.922 9 C HN 0.906 nan 8.230 nan 0.000 0.472 10 W N 3.112 123.710 121.300 -1.171 0.000 2.231 10 W HA 0.399 5.060 4.660 0.001 0.000 0.341 10 W C -0.034 176.098 176.519 -0.645 0.000 1.298 10 W CA 1.080 57.557 57.345 -1.446 0.000 1.266 10 W CB 0.486 29.429 29.460 -0.862 0.000 1.172 10 W HN 0.848 nan 8.180 nan 0.000 0.568 11 D N 3.181 122.945 120.400 -1.060 0.000 2.531 11 D HA 0.182 4.821 4.640 -0.002 0.000 0.244 11 D C 0.673 176.223 176.300 -1.249 0.000 1.090 11 D CA -0.524 53.060 54.000 -0.694 0.000 0.989 11 D CB 0.524 41.137 40.800 -0.313 0.000 1.433 11 D HN 0.463 nan 8.370 nan 0.000 0.492 12 I N -1.492 118.655 120.570 -0.705 0.000 3.176 12 I HA -0.034 4.135 4.170 -0.002 0.000 0.275 12 I C 1.384 177.242 176.117 -0.432 0.000 1.298 12 I CA 0.938 61.898 61.300 -0.568 0.000 1.445 12 I CB -0.366 37.544 38.000 -0.150 0.000 1.075 12 I HN 0.341 nan 8.210 nan 0.000 0.482 13 S N 0.856 116.307 115.700 -0.415 0.000 2.481 13 S HA -0.005 4.464 4.470 -0.002 0.000 0.231 13 S C 1.423 175.771 174.600 -0.421 0.000 0.996 13 S CA 0.547 58.524 58.200 -0.371 0.000 0.942 13 S CB -0.888 62.066 63.200 -0.409 0.000 0.768 13 S HN 0.583 nan 8.310 nan 0.000 0.520 14 F N 1.552 121.235 119.950 -0.444 0.000 2.776 14 F HA 0.392 4.917 4.527 -0.002 0.000 0.300 14 F C 1.375 177.256 175.800 0.134 0.000 1.116 14 F CA -0.595 57.279 58.000 -0.209 0.000 1.375 14 F CB -0.045 38.635 39.000 -0.533 0.000 1.109 14 F HN -0.085 nan 8.300 nan 0.000 0.585 15 R N 0.694 121.222 120.500 0.046 0.000 2.537 15 R HA -0.027 4.312 4.340 -0.002 0.000 0.281 15 R C 1.452 177.630 176.300 -0.203 0.000 0.988 15 R CA 0.990 57.061 56.100 -0.049 0.000 1.077 15 R CB 0.325 30.275 30.300 -0.584 0.000 0.932 15 R HN 0.219 nan 8.270 nan 0.000 0.409 16 T N -0.482 114.082 114.554 0.016 0.000 3.022 16 T HA 0.088 4.437 4.350 -0.002 0.000 0.250 16 T C 0.611 175.392 174.700 0.136 0.000 1.060 16 T CA -0.149 62.050 62.100 0.164 0.000 1.013 16 T CB 0.146 69.364 68.868 0.584 0.000 0.982 16 T HN 0.658 nan 8.240 nan 0.000 0.508 17 F N -0.840 119.155 119.950 0.074 0.000 2.699 17 F HA -0.156 4.369 4.527 -0.003 0.000 0.343 17 F C -0.530 175.133 175.800 -0.229 0.000 0.633 17 F CA -0.149 57.791 58.000 -0.100 0.000 1.365 17 F CB -2.590 36.284 39.000 -0.210 0.000 1.795 17 F HN 0.316 nan 8.300 nan 0.000 0.304 18 Y N 0.820 121.231 120.300 0.185 0.000 2.595 18 Y HA 0.372 4.921 4.550 -0.002 0.000 0.336 18 Y C 1.647 177.583 175.900 0.061 0.000 0.996 18 Y CA -0.337 57.833 58.100 0.117 0.000 1.260 18 Y CB 0.680 39.208 38.460 0.114 0.000 1.108 18 Y HN 0.212 nan 8.280 nan 0.000 0.509 19 T N -0.882 113.748 114.554 0.126 0.000 2.737 19 T HA -0.293 4.056 4.350 -0.002 0.000 0.269 19 T C 1.889 176.599 174.700 0.017 0.000 1.040 19 T CA 1.765 63.892 62.100 0.046 0.000 1.142 19 T CB -0.242 68.639 68.868 0.021 0.000 0.861 19 T HN 0.570 nan 8.240 nan 0.000 0.456 20 I N 1.079 121.678 120.570 0.048 0.000 2.179 20 I HA -0.069 4.100 4.170 -0.002 0.000 0.242 20 I C 2.107 178.221 176.117 -0.004 0.000 1.088 20 I CA 1.089 62.400 61.300 0.018 0.000 1.357 20 I CB -0.430 37.591 38.000 0.036 0.000 1.051 20 I HN 0.200 nan 8.210 nan 0.000 0.409 21 I N 0.795 121.385 120.570 0.033 0.000 2.142 21 I HA -0.271 3.898 4.170 -0.002 0.000 0.240 21 I C 2.190 178.156 176.117 -0.253 0.000 1.078 21 I CA 1.574 62.848 61.300 -0.044 0.000 1.343 21 I CB -1.664 36.399 38.000 0.106 0.000 1.046 21 I HN 0.279 nan 8.210 nan 0.000 0.405 22 D N 1.028 121.386 120.400 -0.070 0.000 2.123 22 D HA -0.188 4.451 4.640 -0.002 0.000 0.196 22 D C 1.785 177.887 176.300 -0.331 0.000 0.992 22 D CA 1.301 55.255 54.000 -0.077 0.000 0.833 22 D CB -0.300 40.504 40.800 0.007 0.000 0.954 22 D HN 0.302 nan 8.370 nan 0.000 0.455 23 D N 0.708 120.947 120.400 -0.267 0.000 2.117 23 D HA -0.111 4.528 4.640 -0.002 0.000 0.197 23 D C 1.986 178.155 176.300 -0.218 0.000 0.987 23 D CA 0.725 54.558 54.000 -0.279 0.000 0.829 23 D CB -0.234 40.459 40.800 -0.179 0.000 0.961 23 D HN 0.380 nan 8.370 nan 0.000 0.460 24 E N -0.285 119.816 120.200 -0.165 0.000 2.085 24 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 24 E C 2.009 178.517 176.600 -0.153 0.000 0.994 24 E CA 0.805 57.123 56.400 -0.137 0.000 0.801 24 E CB -0.201 29.460 29.700 -0.065 0.000 0.743 24 E HN 0.565 nan 8.360 nan 0.000 0.453 25 H N 0.590 119.520 119.070 -0.233 0.000 2.353 25 H HA -0.118 4.438 4.556 0.001 0.000 0.298 25 H C 2.094 177.443 175.328 0.036 0.000 1.103 25 H CA 1.158 57.156 56.048 -0.083 0.000 1.293 25 H CB 0.099 29.971 29.762 0.184 0.000 1.372 25 H HN 0.014 nan 8.280 nan 0.000 0.501 26 K N -0.107 120.234 120.400 -0.098 0.000 2.113 26 K HA -0.165 4.154 4.320 -0.002 0.000 0.208 26 K C 2.446 179.060 176.600 0.024 0.000 1.047 26 K CA 1.887 58.090 56.287 -0.139 0.000 0.928 26 K CB -0.185 32.075 32.500 -0.400 0.000 0.716 26 K HN 0.453 nan 8.250 nan 0.000 0.446 27 T N -0.425 114.120 114.554 -0.016 0.000 2.951 27 T HA -0.015 4.334 4.350 -0.002 0.000 0.268 27 T C 1.841 176.558 174.700 0.028 0.000 1.073 27 T CA 0.597 62.695 62.100 -0.002 0.000 1.134 27 T CB -0.178 68.671 68.868 -0.032 0.000 0.884 27 T HN 0.044 nan 8.240 nan 0.000 0.479 28 L N -1.052 120.197 121.223 0.044 0.000 2.072 28 L HA 0.116 4.455 4.340 -0.002 0.000 0.205 28 L C 2.578 179.471 176.870 0.038 0.000 1.079 28 L CA 1.314 56.158 54.840 0.008 0.000 0.752 28 L CB -0.950 41.093 42.059 -0.026 0.000 0.906 28 L HN 0.184 nan 8.230 nan 0.000 0.436 29 F N 1.195 121.155 119.950 0.016 0.000 2.095 29 F HA -0.269 4.256 4.527 -0.003 0.000 0.298 29 F C 2.521 178.386 175.800 0.109 0.000 1.104 29 F CA 2.183 60.197 58.000 0.025 0.000 1.232 29 F CB -0.632 38.267 39.000 -0.168 0.000 0.987 29 F HN 0.230 nan 8.300 nan 0.000 0.475 30 N N 0.063 118.892 118.700 0.215 0.000 2.120 30 N HA -0.115 4.624 4.740 -0.002 0.000 0.188 30 N C 2.117 177.653 175.510 0.042 0.000 1.024 30 N CA 1.534 54.648 53.050 0.106 0.000 0.852 30 N CB -0.656 37.858 38.487 0.045 0.000 1.003 30 N HN 0.196 nan 8.380 nan 0.000 0.424 31 G N 0.707 109.518 108.800 0.020 0.000 2.459 31 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 31 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 31 G C 1.547 176.419 174.900 -0.046 0.000 1.183 31 G CA 1.039 46.111 45.100 -0.045 0.000 0.776 31 G HN 0.383 nan 8.290 nan 0.000 0.552 32 I N 0.095 120.681 120.570 0.027 0.000 2.315 32 I HA -0.092 4.077 4.170 -0.002 0.000 0.248 32 I C 2.585 178.710 176.117 0.014 0.000 1.117 32 I CA 0.410 61.712 61.300 0.003 0.000 1.404 32 I CB -0.182 37.821 38.000 0.004 0.000 1.071 32 I HN 0.171 nan 8.210 nan 0.000 0.419 33 L N 0.910 122.209 121.223 0.128 0.000 2.012 33 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 33 L C 2.386 179.250 176.870 -0.011 0.000 1.073 33 L CA 1.920 56.825 54.840 0.109 0.000 0.748 33 L CB -0.416 41.744 42.059 0.168 0.000 0.891 33 L HN 0.124 nan 8.230 nan 0.000 0.431 34 L N -1.234 119.916 121.223 -0.122 0.000 2.012 34 L HA -0.281 4.058 4.340 -0.002 0.000 0.210 34 L C 2.596 179.377 176.870 -0.149 0.000 1.073 34 L CA 1.494 56.119 54.840 -0.358 0.000 0.748 34 L CB -0.786 40.817 42.059 -0.759 0.000 0.891 34 L HN 0.332 nan 8.230 nan 0.000 0.431 35 L N -0.064 121.135 121.223 -0.040 0.000 2.079 35 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 35 L C 2.884 179.837 176.870 0.138 0.000 1.081 35 L CA 1.632 56.532 54.840 0.101 0.000 0.752 35 L CB -0.470 41.604 42.059 0.026 0.000 0.896 35 L HN 0.437 nan 8.230 nan 0.000 0.433 36 S N -1.137 114.607 115.700 0.073 0.000 2.474 36 S HA -0.177 4.292 4.470 -0.002 0.000 0.235 36 S C 1.697 176.345 174.600 0.080 0.000 0.997 36 S CA 0.849 59.090 58.200 0.069 0.000 0.949 36 S CB -0.037 63.178 63.200 0.024 0.000 0.766 36 S HN 0.536 nan 8.310 nan 0.000 0.517 37 Q N 0.363 120.217 119.800 0.089 0.000 2.324 37 Q HA 0.494 4.833 4.340 -0.002 0.000 0.207 37 Q C 0.382 176.468 176.000 0.142 0.000 0.928 37 Q CA 0.717 56.581 55.803 0.102 0.000 0.890 37 Q CB 0.456 29.246 28.738 0.086 0.000 1.001 37 Q HN 0.629 nan 8.270 nan 0.000 0.517 38 A N 1.385 124.337 122.820 0.220 0.000 2.497 38 A HA 0.210 4.529 4.320 -0.002 0.000 0.280 38 A C -1.796 175.912 177.584 0.206 0.000 1.065 38 A CA -0.713 51.432 52.037 0.179 0.000 0.781 38 A CB 1.060 20.134 19.000 0.124 0.000 1.289 38 A HN 0.002 nan 8.150 nan 0.000 0.415 39 D N 3.113 123.603 120.400 0.150 0.000 2.435 39 D HA 0.214 4.853 4.640 -0.002 0.000 0.230 39 D C 0.163 176.528 176.300 0.109 0.000 1.215 39 D CA 0.360 54.477 54.000 0.195 0.000 0.947 39 D CB -0.094 40.857 40.800 0.252 0.000 1.048 39 D HN 0.715 nan 8.370 nan 0.000 0.512 40 N N 0.560 119.279 118.700 0.033 0.000 2.761 40 N HA 0.506 5.245 4.740 -0.002 0.000 0.283 40 N C 0.545 176.026 175.510 -0.048 0.000 1.377 40 N CA -0.927 52.094 53.050 -0.048 0.000 0.791 40 N CB 1.051 39.441 38.487 -0.160 0.000 1.540 40 N HN 0.017 nan 8.380 nan 0.000 0.539 41 A N 0.085 122.870 122.820 -0.059 0.000 1.930 41 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 41 A C 1.584 179.129 177.584 -0.065 0.000 1.175 41 A CA 1.444 53.449 52.037 -0.053 0.000 0.627 41 A CB -0.713 18.262 19.000 -0.041 0.000 0.815 41 A HN 0.772 nan 8.150 nan 0.000 0.443 42 D N -0.705 119.641 120.400 -0.089 0.000 2.104 42 D HA -0.160 4.479 4.640 -0.002 0.000 0.194 42 D C 1.668 177.998 176.300 0.050 0.000 0.994 42 D CA 1.553 55.527 54.000 -0.044 0.000 0.830 42 D CB -0.417 40.341 40.800 -0.070 0.000 0.959 42 D HN 0.748 nan 8.370 nan 0.000 0.452 43 H N -0.303 118.729 119.070 -0.064 0.000 2.389 43 H HA -0.069 4.486 4.556 -0.002 0.000 0.299 43 H C 2.145 177.380 175.328 -0.155 0.000 1.081 43 H CA 0.243 56.239 56.048 -0.086 0.000 1.345 43 H CB 0.182 29.908 29.762 -0.060 0.000 1.393 43 H HN 0.028 nan 8.280 nan 0.000 0.520 44 L N 1.126 122.305 121.223 -0.073 0.000 2.156 44 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 44 L C 1.450 178.202 176.870 -0.196 0.000 1.095 44 L CA 1.482 56.168 54.840 -0.257 0.000 0.770 44 L CB -0.363 41.491 42.059 -0.342 0.000 0.914 44 L HN 0.180 nan 8.230 nan 0.000 0.439 45 N N -0.873 117.758 118.700 -0.115 0.000 2.142 45 N HA -0.214 4.525 4.740 -0.002 0.000 0.186 45 N C 1.658 177.114 175.510 -0.090 0.000 1.023 45 N CA 0.976 53.969 53.050 -0.095 0.000 0.852 45 N CB -0.019 38.431 38.487 -0.061 0.000 0.998 45 N HN 0.317 nan 8.380 nan 0.000 0.424 46 E N 1.296 121.457 120.200 -0.065 0.000 2.038 46 E HA -0.166 4.183 4.350 -0.002 0.000 0.195 46 E C 1.839 178.384 176.600 -0.092 0.000 1.000 46 E CA 0.831 57.196 56.400 -0.058 0.000 0.803 46 E CB -0.296 29.387 29.700 -0.028 0.000 0.750 46 E HN 0.214 nan 8.360 nan 0.000 0.448 47 L N 0.493 121.639 121.223 -0.128 0.000 2.017 47 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 47 L C 2.378 179.137 176.870 -0.185 0.000 1.073 47 L CA 1.936 56.681 54.840 -0.158 0.000 0.745 47 L CB -0.630 41.303 42.059 -0.211 0.000 0.894 47 L HN 0.031 nan 8.230 nan 0.000 0.432 48 R N 0.078 120.449 120.500 -0.214 0.000 2.096 48 R HA -0.214 4.125 4.340 -0.002 0.000 0.240 48 R C 2.544 178.746 176.300 -0.163 0.000 1.139 48 R CA 2.185 58.156 56.100 -0.215 0.000 0.952 48 R CB -0.665 29.514 30.300 -0.201 0.000 0.854 48 R HN 0.491 nan 8.270 nan 0.000 0.436 49 R N -0.551 119.876 120.500 -0.122 0.000 2.082 49 R HA -0.158 4.181 4.340 -0.002 0.000 0.234 49 R C 2.216 178.461 176.300 -0.092 0.000 1.136 49 R CA 2.211 58.257 56.100 -0.089 0.000 0.935 49 R CB -0.871 29.390 30.300 -0.065 0.000 0.842 49 R HN 0.390 nan 8.270 nan 0.000 0.430 50 C N 0.169 119.415 119.300 -0.089 0.000 2.403 50 C HA -0.102 4.357 4.460 -0.002 0.000 0.277 50 C C 2.716 177.639 174.990 -0.111 0.000 1.248 50 C CA 1.423 60.397 59.018 -0.073 0.000 1.762 50 C CB -1.037 26.666 27.740 -0.061 0.000 2.014 50 C HN 0.645 nan 8.230 nan 0.000 0.486 51 T N 0.370 114.797 114.554 -0.212 0.000 2.701 51 T HA -0.036 4.313 4.350 -0.002 0.000 0.263 51 T C 2.055 176.440 174.700 -0.525 0.000 1.040 51 T CA 1.772 63.595 62.100 -0.461 0.000 1.147 51 T CB -0.687 67.904 68.868 -0.462 0.000 0.865 51 T HN 0.668 nan 8.240 nan 0.000 0.426 52 G N 1.495 110.132 108.800 -0.273 0.000 2.440 52 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.218 52 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.218 52 G C 1.506 176.367 174.900 -0.064 0.000 1.154 52 G CA 1.055 46.075 45.100 -0.133 0.000 0.767 52 G HN 0.456 nan 8.290 nan 0.000 0.552 53 K N -0.108 120.259 120.400 -0.055 0.000 2.001 53 K HA -0.191 4.128 4.320 -0.002 0.000 0.208 53 K C 2.276 178.893 176.600 0.028 0.000 1.048 53 K CA 1.631 57.916 56.287 -0.003 0.000 0.932 53 K CB -0.379 32.121 32.500 -0.000 0.000 0.715 53 K HN 0.413 nan 8.250 nan 0.000 0.437 54 H N 0.027 119.069 119.070 -0.047 0.000 2.319 54 H HA -0.142 4.413 4.556 -0.001 0.000 0.299 54 H C 1.736 177.166 175.328 0.171 0.000 1.092 54 H CA 2.248 58.319 56.048 0.038 0.000 1.302 54 H CB -0.342 29.442 29.762 0.037 0.000 1.373 54 H HN 0.161 nan 8.280 nan 0.000 0.497 55 F N -0.061 119.682 119.950 -0.345 0.000 2.126 55 F HA -0.128 4.396 4.527 -0.005 0.000 0.299 55 F C 2.557 178.254 175.800 -0.171 0.000 1.096 55 F CA 1.028 58.749 58.000 -0.465 0.000 1.255 55 F CB -1.322 37.424 39.000 -0.424 0.000 0.997 55 F HN 0.270 nan 8.300 nan 0.000 0.479 56 L N 0.415 121.707 121.223 0.116 0.000 2.056 56 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 56 L C 1.959 178.858 176.870 0.050 0.000 1.078 56 L CA 1.781 56.680 54.840 0.099 0.000 0.749 56 L CB -0.965 41.143 42.059 0.080 0.000 0.901 56 L HN 0.098 nan 8.230 nan 0.000 0.433 57 N N -0.914 117.792 118.700 0.010 0.000 2.069 57 N HA -0.256 4.483 4.740 -0.002 0.000 0.191 57 N C 1.758 177.241 175.510 -0.045 0.000 1.031 57 N CA 1.411 54.457 53.050 -0.008 0.000 0.852 57 N CB -0.132 38.363 38.487 0.013 0.000 1.018 57 N HN 0.462 nan 8.380 nan 0.000 0.423 58 E N 1.126 121.269 120.200 -0.094 0.000 2.077 58 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 58 E C 1.921 178.472 176.600 -0.083 0.000 0.989 58 E CA 1.069 57.395 56.400 -0.123 0.000 0.800 58 E CB 0.135 29.775 29.700 -0.100 0.000 0.746 58 E HN 0.378 nan 8.360 nan 0.000 0.452 59 Q N 0.085 119.916 119.800 0.052 0.000 2.096 59 Q HA -0.242 4.097 4.340 -0.002 0.000 0.204 59 Q C 2.199 178.273 176.000 0.123 0.000 0.982 59 Q CA 1.645 57.561 55.803 0.188 0.000 0.850 59 Q CB -0.077 28.834 28.738 0.289 0.000 0.901 59 Q HN 0.280 nan 8.270 nan 0.000 0.422 60 Q N 0.205 120.028 119.800 0.038 0.000 2.050 60 Q HA -0.187 4.152 4.340 -0.002 0.000 0.202 60 Q C 2.018 177.976 176.000 -0.070 0.000 0.980 60 Q CA 1.082 56.876 55.803 -0.015 0.000 0.840 60 Q CB -0.068 28.663 28.738 -0.012 0.000 0.898 60 Q HN 0.290 nan 8.270 nan 0.000 0.424 61 L N 0.006 121.160 121.223 -0.114 0.000 2.042 61 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 61 L C 2.078 178.814 176.870 -0.224 0.000 1.076 61 L CA 1.742 56.465 54.840 -0.194 0.000 0.749 61 L CB -0.260 41.627 42.059 -0.286 0.000 0.893 61 L HN 0.344 nan 8.230 nan 0.000 0.432 62 M N -1.465 118.006 119.600 -0.215 0.000 2.086 62 M HA -0.272 4.207 4.480 -0.002 0.000 0.261 62 M C 2.308 178.582 176.300 -0.043 0.000 1.067 62 M CA 1.898 57.121 55.300 -0.129 0.000 1.116 62 M CB -0.439 32.210 32.600 0.081 0.000 1.348 62 M HN 0.336 nan 8.290 nan 0.000 0.407 63 Q N -0.552 119.177 119.800 -0.118 0.000 2.135 63 Q HA -0.139 4.200 4.340 -0.002 0.000 0.204 63 Q C 2.098 178.032 176.000 -0.110 0.000 0.981 63 Q CA 1.562 57.245 55.803 -0.200 0.000 0.856 63 Q CB -0.186 28.401 28.738 -0.251 0.000 0.902 63 Q HN 0.421 nan 8.270 nan 0.000 0.425 64 S N 0.090 115.739 115.700 -0.085 0.000 2.440 64 S HA -0.069 4.400 4.470 -0.002 0.000 0.238 64 S C 1.332 175.910 174.600 -0.036 0.000 1.010 64 S CA 0.952 59.117 58.200 -0.058 0.000 0.972 64 S CB 0.062 63.227 63.200 -0.058 0.000 0.774 64 S HN 0.190 nan 8.310 nan 0.000 0.501 65 S N 0.287 115.972 115.700 -0.025 0.000 2.749 65 S HA 0.213 4.682 4.470 -0.002 0.000 0.246 65 S C -0.204 174.421 174.600 0.041 0.000 1.023 65 S CA -0.391 57.816 58.200 0.012 0.000 1.012 65 S CB 0.358 63.572 63.200 0.023 0.000 0.942 65 S HN 0.457 nan 8.310 nan 0.000 0.531 66 Q N 0.719 120.526 119.800 0.012 0.000 2.423 66 Q HA -0.252 4.087 4.340 -0.002 0.000 0.332 66 Q C -0.431 175.619 176.000 0.084 0.000 1.355 66 Q CA 0.373 56.181 55.803 0.007 0.000 0.947 66 Q CB -1.724 27.009 28.738 -0.008 0.000 1.189 66 Q HN 0.781 nan 8.270 nan 0.000 0.418 67 Y N -0.611 119.681 120.300 -0.013 0.000 2.810 67 Y HA 0.017 4.565 4.550 -0.002 0.000 0.332 67 Y C 1.386 177.341 175.900 0.092 0.000 1.243 67 Y CA 0.565 58.697 58.100 0.052 0.000 1.537 67 Y CB 0.530 39.034 38.460 0.074 0.000 1.265 67 Y HN 0.368 nan 8.280 nan 0.000 0.572 68 A N 4.282 126.914 122.820 -0.313 0.000 2.067 68 A HA -0.025 4.294 4.320 -0.002 0.000 0.219 68 A C 1.868 179.182 177.584 -0.450 0.000 1.158 68 A CA 1.321 53.178 52.037 -0.301 0.000 0.661 68 A CB -0.773 18.110 19.000 -0.194 0.000 0.801 68 A HN 1.014 nan 8.150 nan 0.000 0.452 69 G N -2.524 105.647 108.800 -1.047 0.000 3.523 69 G HA2 0.229 4.188 3.960 -0.002 0.000 0.270 69 G HA3 0.229 4.188 3.960 -0.002 0.000 0.270 69 G C 0.804 175.662 174.900 -0.069 0.000 1.134 69 G CA 0.329 45.107 45.100 -0.537 0.000 0.825 69 G HN 0.507 nan 8.290 nan 0.000 0.534 70 Y N 1.703 121.958 120.300 -0.075 0.000 2.114 70 Y HA -0.103 4.447 4.550 0.000 0.000 0.284 70 Y C 2.734 178.701 175.900 0.111 0.000 1.143 70 Y CA 2.135 60.333 58.100 0.164 0.000 1.135 70 Y CB -0.051 38.481 38.460 0.120 0.000 0.980 70 Y HN 0.251 nan 8.280 nan 0.000 0.499 71 A N 0.359 123.172 122.820 -0.012 0.000 1.908 71 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 71 A C 1.906 179.428 177.584 -0.103 0.000 1.181 71 A CA 2.195 54.182 52.037 -0.084 0.000 0.627 71 A CB -0.784 18.252 19.000 0.059 0.000 0.818 71 A HN 0.660 nan 8.150 nan 0.000 0.445 72 E N -1.455 118.720 120.200 -0.042 0.000 2.106 72 E HA -0.136 4.213 4.350 -0.002 0.000 0.192 72 E C 1.853 178.433 176.600 -0.032 0.000 0.984 72 E CA 1.310 57.694 56.400 -0.026 0.000 0.806 72 E CB -0.393 29.299 29.700 -0.014 0.000 0.750 72 E HN 0.892 nan 8.360 nan 0.000 0.458 73 H N 0.465 119.452 119.070 -0.139 0.000 2.326 73 H HA -0.023 4.534 4.556 0.002 0.000 0.301 73 H C 2.049 177.127 175.328 -0.418 0.000 1.081 73 H CA 1.581 57.503 56.048 -0.210 0.000 1.334 73 H CB 0.262 29.964 29.762 -0.100 0.000 1.385 73 H HN -0.043 nan 8.280 nan 0.000 0.504 74 K N 0.574 120.792 120.400 -0.304 0.000 2.057 74 K HA -0.206 4.113 4.320 -0.002 0.000 0.207 74 K C 2.230 178.769 176.600 -0.102 0.000 1.049 74 K CA 1.749 57.855 56.287 -0.302 0.000 0.931 74 K CB 0.019 32.222 32.500 -0.496 0.000 0.714 74 K HN 0.029 nan 8.250 nan 0.000 0.440 75 K N 0.955 121.310 120.400 -0.075 0.000 2.097 75 K HA -0.064 4.255 4.320 -0.002 0.000 0.206 75 K C 1.704 178.349 176.600 0.075 0.000 1.049 75 K CA 1.678 57.972 56.287 0.013 0.000 0.933 75 K CB -0.598 31.908 32.500 0.009 0.000 0.717 75 K HN 0.235 nan 8.250 nan 0.000 0.442 76 A N 0.307 123.172 122.820 0.074 0.000 1.883 76 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 76 A C 2.063 179.817 177.584 0.283 0.000 1.186 76 A CA 1.918 54.077 52.037 0.203 0.000 0.624 76 A CB -1.041 18.070 19.000 0.185 0.000 0.822 76 A HN 0.643 nan 8.150 nan 0.000 0.444 77 H N -0.654 118.411 119.070 -0.009 0.000 2.290 77 H HA -0.140 4.414 4.556 -0.003 0.000 0.298 77 H C 1.709 177.073 175.328 0.060 0.000 1.087 77 H CA 0.989 56.823 56.048 -0.356 0.000 1.291 77 H CB -0.011 29.374 29.762 -0.629 0.000 1.369 77 H HN 0.421 nan 8.280 nan 0.000 0.492 78 D N 0.393 120.930 120.400 0.229 0.000 2.149 78 D HA -0.134 4.505 4.640 -0.002 0.000 0.198 78 D C 1.675 178.097 176.300 0.204 0.000 0.990 78 D CA 1.013 55.135 54.000 0.204 0.000 0.839 78 D CB -0.374 40.506 40.800 0.133 0.000 0.948 78 D HN 0.391 nan 8.370 nan 0.000 0.460 79 D N -0.408 120.117 120.400 0.209 0.000 2.117 79 D HA -0.134 4.505 4.640 -0.002 0.000 0.197 79 D C 1.797 178.221 176.300 0.207 0.000 0.987 79 D CA 0.428 54.556 54.000 0.213 0.000 0.829 79 D CB -0.410 40.530 40.800 0.233 0.000 0.961 79 D HN 0.187 nan 8.370 nan 0.000 0.460 80 F N 1.339 121.279 119.950 -0.017 0.000 2.146 80 F HA -0.121 4.404 4.527 -0.003 0.000 0.298 80 F C 2.097 177.841 175.800 -0.094 0.000 1.096 80 F CA 0.674 58.509 58.000 -0.276 0.000 1.275 80 F CB -0.136 38.318 39.000 -0.910 0.000 1.008 80 F HN -0.174 nan 8.300 nan 0.000 0.480 81 I N 0.323 120.915 120.570 0.037 0.000 2.151 81 I HA -0.360 3.809 4.170 -0.002 0.000 0.243 81 I C 2.473 178.502 176.117 -0.147 0.000 1.080 81 I CA 2.028 63.283 61.300 -0.074 0.000 1.339 81 I CB -1.675 36.392 38.000 0.112 0.000 1.039 81 I HN 0.260 nan 8.210 nan 0.000 0.409 82 H N 1.820 120.840 119.070 -0.083 0.000 2.319 82 H HA -0.182 4.372 4.556 -0.002 0.000 0.297 82 H C 2.073 177.332 175.328 -0.114 0.000 1.097 82 H CA 1.904 57.911 56.048 -0.069 0.000 1.285 82 H CB 0.138 29.888 29.762 -0.020 0.000 1.368 82 H HN 0.032 nan 8.280 nan 0.000 0.495 83 K N 0.271 120.500 120.400 -0.286 0.000 2.097 83 K HA -0.066 4.253 4.320 -0.002 0.000 0.206 83 K C 2.502 178.946 176.600 -0.259 0.000 1.049 83 K CA 0.949 57.062 56.287 -0.290 0.000 0.933 83 K CB -0.516 31.844 32.500 -0.233 0.000 0.717 83 K HN 0.395 nan 8.250 nan 0.000 0.442 84 L N 0.943 121.917 121.223 -0.415 0.000 2.109 84 L HA -0.150 4.189 4.340 -0.002 0.000 0.207 84 L C 1.457 178.196 176.870 -0.217 0.000 1.086 84 L CA 1.012 55.638 54.840 -0.356 0.000 0.760 84 L CB -0.357 41.370 42.059 -0.555 0.000 0.910 84 L HN 0.080 nan 8.230 nan 0.000 0.437 85 D N -0.559 119.692 120.400 -0.248 0.000 2.348 85 D HA -0.083 4.556 4.640 -0.002 0.000 0.216 85 D C 1.411 177.605 176.300 -0.176 0.000 0.970 85 D CA 1.268 55.156 54.000 -0.187 0.000 0.889 85 D CB 0.094 40.802 40.800 -0.154 0.000 0.912 85 D HN 0.362 nan 8.370 nan 0.000 0.524 86 T N -3.231 111.188 114.554 -0.225 0.000 3.355 86 T HA 0.027 4.376 4.350 -0.002 0.000 0.276 86 T C 0.249 174.917 174.700 -0.052 0.000 1.003 86 T CA -0.794 61.211 62.100 -0.159 0.000 0.943 86 T CB -0.671 68.038 68.868 -0.264 0.000 1.158 86 T HN 0.149 nan 8.240 nan 0.000 0.513 87 W N 3.769 124.946 121.300 -0.205 0.000 2.484 87 W HA -0.036 4.625 4.660 0.000 0.000 0.337 87 W C -0.269 176.175 176.519 -0.125 0.000 1.214 87 W CA 0.545 57.789 57.345 -0.168 0.000 1.296 87 W CB 0.641 30.017 29.460 -0.140 0.000 1.174 87 W HN 0.595 nan 8.180 nan 0.000 0.564 88 D N 2.392 122.353 120.400 -0.732 0.000 2.474 88 D HA 0.147 4.786 4.640 -0.002 0.000 0.213 88 D C 1.436 177.182 176.300 -0.925 0.000 1.120 88 D CA 0.486 54.085 54.000 -0.668 0.000 0.836 88 D CB 0.117 40.656 40.800 -0.436 0.000 1.019 88 D HN 0.655 nan 8.370 nan 0.000 0.507 89 G N 0.769 108.473 108.800 -1.828 0.000 2.175 89 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.244 89 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.244 89 G C -0.156 174.293 174.900 -0.751 0.000 0.982 89 G CA 0.075 44.497 45.100 -1.131 0.000 0.641 89 G HN 0.468 nan 8.290 nan 0.000 0.527 90 D N 1.067 120.935 120.400 -0.887 0.000 2.455 90 D HA 0.426 5.065 4.640 -0.002 0.000 0.234 90 D C 1.644 177.929 176.300 -0.024 0.000 1.224 90 D CA 0.139 53.949 54.000 -0.316 0.000 0.999 90 D CB 0.634 41.307 40.800 -0.210 0.000 1.072 90 D HN 0.075 nan 8.370 nan 0.000 0.514 91 V N 2.918 122.891 119.914 0.098 0.000 2.548 91 V HA -0.176 3.943 4.120 -0.002 0.000 0.249 91 V C 2.356 178.538 176.094 0.147 0.000 1.055 91 V CA 1.615 64.068 62.300 0.255 0.000 1.065 91 V CB -0.383 31.551 31.823 0.185 0.000 0.681 91 V HN 0.520 nan 8.190 nan 0.000 0.462 92 T N -0.767 113.852 114.554 0.108 0.000 2.777 92 T HA -0.221 4.128 4.350 -0.002 0.000 0.266 92 T C 1.725 176.497 174.700 0.120 0.000 1.040 92 T CA 1.971 64.119 62.100 0.080 0.000 1.141 92 T CB -0.361 68.549 68.868 0.070 0.000 0.868 92 T HN 0.592 nan 8.240 nan 0.000 0.444 93 Y N 2.207 122.568 120.300 0.101 0.000 2.114 93 Y HA -0.164 4.384 4.550 -0.002 0.000 0.282 93 Y C 2.538 178.595 175.900 0.261 0.000 1.165 93 Y CA 1.329 59.530 58.100 0.169 0.000 1.148 93 Y CB -0.687 37.866 38.460 0.155 0.000 0.972 93 Y HN 0.179 nan 8.280 nan 0.000 0.504 94 A N 0.513 123.524 122.820 0.319 0.000 1.902 94 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 94 A C 2.212 179.847 177.584 0.086 0.000 1.181 94 A CA 2.018 54.258 52.037 0.338 0.000 0.623 94 A CB -0.595 18.662 19.000 0.429 0.000 0.818 94 A HN 0.558 nan 8.150 nan 0.000 0.443 95 K N -0.675 119.684 120.400 -0.068 0.000 2.057 95 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 95 K C 1.896 178.519 176.600 0.038 0.000 1.049 95 K CA 1.667 57.804 56.287 -0.250 0.000 0.931 95 K CB -0.282 31.967 32.500 -0.417 0.000 0.714 95 K HN 0.491 nan 8.250 nan 0.000 0.440 96 N N 0.018 118.718 118.700 -0.001 0.000 2.135 96 N HA -0.156 4.583 4.740 -0.002 0.000 0.186 96 N C 1.343 176.813 175.510 -0.068 0.000 1.027 96 N CA 1.053 54.098 53.050 -0.008 0.000 0.849 96 N CB -0.156 38.304 38.487 -0.046 0.000 1.002 96 N HN 0.259 nan 8.380 nan 0.000 0.425 97 W N 1.069 122.162 121.300 -0.345 0.000 2.315 97 W HA -0.198 4.459 4.660 -0.004 0.000 0.323 97 W C 2.034 178.380 176.519 -0.288 0.000 1.233 97 W CA 1.284 58.393 57.345 -0.393 0.000 1.267 97 W CB -0.699 28.413 29.460 -0.580 0.000 1.160 97 W HN 0.133 nan 8.180 nan 0.000 0.474 98 L N 0.158 121.386 121.223 0.009 0.000 2.017 98 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 98 L C 2.338 179.050 176.870 -0.264 0.000 1.073 98 L CA 2.132 56.878 54.840 -0.157 0.000 0.745 98 L CB -1.341 40.604 42.059 -0.190 0.000 0.894 98 L HN -0.023 nan 8.230 nan 0.000 0.432 99 V N 0.094 119.940 119.914 -0.115 0.000 2.282 99 V HA -0.357 3.762 4.120 -0.002 0.000 0.249 99 V C 2.409 178.451 176.094 -0.087 0.000 1.057 99 V CA 2.235 64.580 62.300 0.076 0.000 1.032 99 V CB -0.923 31.048 31.823 0.246 0.000 0.645 99 V HN 0.578 nan 8.190 nan 0.000 0.447 100 N N -0.706 117.907 118.700 -0.144 0.000 2.084 100 N HA -0.204 4.535 4.740 -0.002 0.000 0.190 100 N C 1.861 177.136 175.510 -0.393 0.000 1.030 100 N CA 1.778 54.717 53.050 -0.185 0.000 0.849 100 N CB -0.283 38.101 38.487 -0.172 0.000 1.012 100 N HN 0.665 nan 8.380 nan 0.000 0.423 101 H N 0.024 118.667 119.070 -0.711 0.000 2.290 101 H HA -0.029 4.525 4.556 -0.003 0.000 0.298 101 H C 1.895 176.921 175.328 -0.504 0.000 1.087 101 H CA 2.112 57.685 56.048 -0.792 0.000 1.291 101 H CB -0.270 28.671 29.762 -1.367 0.000 1.369 101 H HN 0.245 nan 8.280 nan 0.000 0.492 102 I N 0.201 120.528 120.570 -0.405 0.000 2.142 102 I HA -0.256 3.913 4.170 -0.002 0.000 0.240 102 I C 2.242 177.889 176.117 -0.783 0.000 1.078 102 I CA 1.649 62.716 61.300 -0.389 0.000 1.343 102 I CB -0.278 37.601 38.000 -0.202 0.000 1.046 102 I HN 0.223 nan 8.210 nan 0.000 0.405 103 K N -0.150 119.656 120.400 -0.990 0.000 2.439 103 K HA -0.089 4.230 4.320 -0.002 0.000 0.197 103 K C 1.833 177.911 176.600 -0.870 0.000 1.041 103 K CA 1.611 56.966 56.287 -1.553 0.000 0.970 103 K CB -0.008 31.323 32.500 -1.948 0.000 0.773 103 K HN 0.578 nan 8.250 nan 0.000 0.479 104 T N -2.137 112.096 114.554 -0.535 0.000 3.182 104 T HA 0.097 4.446 4.350 -0.002 0.000 0.244 104 T C 1.757 176.282 174.700 -0.291 0.000 0.981 104 T CA -0.262 61.680 62.100 -0.263 0.000 1.182 104 T CB -0.007 68.788 68.868 -0.122 0.000 1.043 104 T HN -0.169 nan 8.240 nan 0.000 0.424 105 I N 2.542 122.823 120.570 -0.482 0.000 2.193 105 I HA 0.031 4.200 4.170 -0.002 0.000 0.240 105 I C 2.132 177.960 176.117 -0.482 0.000 1.084 105 I CA 1.360 62.312 61.300 -0.579 0.000 1.365 105 I CB -1.312 36.085 38.000 -1.005 0.000 1.064 105 I HN 0.229 nan 8.210 nan 0.000 0.410 106 D N 0.981 121.073 120.400 -0.513 0.000 2.117 106 D HA -0.153 4.486 4.640 -0.002 0.000 0.197 106 D C 2.306 178.270 176.300 -0.560 0.000 0.987 106 D CA 1.186 54.901 54.000 -0.475 0.000 0.829 106 D CB -0.475 40.312 40.800 -0.021 0.000 0.961 106 D HN 0.292 nan 8.370 nan 0.000 0.460 107 F N 0.877 120.587 119.950 -0.399 0.000 2.250 107 F HA -0.163 4.363 4.527 -0.003 0.000 0.301 107 F C 2.395 178.098 175.800 -0.162 0.000 1.077 107 F CA 0.420 58.282 58.000 -0.230 0.000 1.348 107 F CB 0.090 38.995 39.000 -0.160 0.000 1.040 107 F HN -0.070 nan 8.300 nan 0.000 0.509 108 K N 0.535 120.944 120.400 0.015 0.000 2.147 108 K HA -0.220 4.099 4.320 -0.002 0.000 0.205 108 K C 1.772 178.482 176.600 0.184 0.000 1.049 108 K CA 1.616 57.962 56.287 0.098 0.000 0.936 108 K CB -0.240 32.334 32.500 0.124 0.000 0.722 108 K HN 0.441 nan 8.250 nan 0.000 0.446 109 Y N 0.102 120.485 120.300 0.139 0.000 2.546 109 Y HA 0.189 4.742 4.550 0.004 0.000 0.287 109 Y C -0.058 175.872 175.900 0.050 0.000 1.158 109 Y CA -0.439 57.598 58.100 -0.105 0.000 1.307 109 Y CB -0.816 37.295 38.460 -0.582 0.000 1.036 109 Y HN -0.224 nan 8.280 nan 0.000 0.532 110 R N 1.246 121.975 120.500 0.382 0.000 2.538 110 R HA 0.233 4.572 4.340 -0.002 0.000 0.282 110 R C 1.354 177.839 176.300 0.308 0.000 1.009 110 R CA 1.024 57.409 56.100 0.474 0.000 1.063 110 R CB -0.165 30.295 30.300 0.267 0.000 0.945 110 R HN 0.705 nan 8.270 nan 0.000 0.414 111 G N 2.358 111.349 108.800 0.319 0.000 2.205 111 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.261 111 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.261 111 G C 0.682 175.693 174.900 0.185 0.000 0.980 111 G CA 0.597 45.807 45.100 0.183 0.000 0.632 111 G HN 0.618 nan 8.290 nan 0.000 0.533 112 K N -0.357 120.174 120.400 0.219 0.000 2.380 112 K HA 0.481 4.800 4.320 -0.002 0.000 0.198 112 K C 1.161 177.837 176.600 0.127 0.000 1.070 112 K CA 0.677 57.081 56.287 0.194 0.000 1.040 112 K CB 0.711 33.397 32.500 0.309 0.000 0.903 112 K HN 0.729 nan 8.250 nan 0.000 0.549 113 I N 0.000 120.606 120.570 0.060 0.000 2.984 113 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 113 I CA 0.000 61.250 61.300 -0.084 0.000 1.566 113 I CB 0.000 37.748 38.000 -0.421 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494