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 1hmd_1_D 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.754 174.900 -0.244 0.000 0.946 1 G CA 0.000 44.945 45.100 -0.258 0.000 0.502 2 F N 1.204 121.130 119.950 -0.039 0.000 2.459 2 F HA 0.453 4.980 4.527 0.001 0.000 0.346 2 F C -1.285 174.514 175.800 -0.002 0.000 1.128 2 F CA -1.541 56.432 58.000 -0.046 0.000 1.268 2 F CB 0.287 39.244 39.000 -0.072 0.000 1.161 2 F HN 0.100 nan 8.300 nan 0.000 0.583 3 P HA 0.144 nan 4.420 nan 0.000 0.271 3 P C -0.634 176.791 177.300 0.209 0.000 1.216 3 P CA -0.131 63.061 63.100 0.152 0.000 0.771 3 P CB 0.474 32.233 31.700 0.098 0.000 0.864 4 I N 4.492 125.185 120.570 0.205 0.000 2.297 4 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 4 I C -1.918 174.351 176.117 0.253 0.000 1.033 4 I CA -2.940 58.528 61.300 0.280 0.000 1.253 4 I CB -0.011 38.140 38.000 0.252 0.000 1.396 4 I HN 0.192 nan 8.210 nan 0.000 0.476 5 P HA 0.120 nan 4.420 nan 0.000 0.266 5 P C -0.466 176.956 177.300 0.202 0.000 1.195 5 P CA 0.121 63.309 63.100 0.146 0.000 0.768 5 P CB 1.026 32.730 31.700 0.007 0.000 0.838 6 D N 2.588 123.069 120.400 0.134 0.000 2.575 6 D HA 0.222 4.862 4.640 -0.000 0.000 0.250 6 D C -2.050 174.300 176.300 0.084 0.000 1.279 6 D CA -1.414 52.665 54.000 0.132 0.000 0.925 6 D CB 1.460 42.329 40.800 0.115 0.000 1.261 6 D HN 0.247 nan 8.370 nan 0.000 0.567 7 P HA 0.066 nan 4.420 nan 0.000 0.270 7 P C -0.508 176.886 177.300 0.156 0.000 1.223 7 P CA -0.261 62.910 63.100 0.118 0.000 0.785 7 P CB 0.547 32.298 31.700 0.085 0.000 0.923 8 Y N 1.292 121.647 120.300 0.092 0.000 2.530 8 Y HA 0.248 4.798 4.550 -0.000 0.000 0.340 8 Y C -0.303 175.714 175.900 0.196 0.000 1.247 8 Y CA 0.002 58.196 58.100 0.157 0.000 1.727 8 Y CB -0.412 38.134 38.460 0.144 0.000 1.613 8 Y HN 0.300 nan 8.280 nan 0.000 0.464 9 C N 3.487 122.715 119.300 -0.120 0.000 2.898 9 C HA 0.232 4.692 4.460 -0.000 0.000 0.304 9 C C -0.558 174.034 174.990 -0.663 0.000 1.237 9 C CA -1.643 57.258 59.018 -0.194 0.000 1.529 9 C CB 0.426 28.127 27.740 -0.066 0.000 2.021 9 C HN 0.930 nan 8.230 nan 0.000 0.474 10 W N 2.836 123.488 121.300 -1.079 0.000 2.170 10 W HA 0.429 5.089 4.660 0.000 0.000 0.342 10 W C -0.130 176.037 176.519 -0.587 0.000 1.294 10 W CA 0.984 57.514 57.345 -1.357 0.000 1.246 10 W CB 0.517 29.427 29.460 -0.916 0.000 1.156 10 W HN 0.860 nan 8.180 nan 0.000 0.572 11 D N 3.148 122.990 120.400 -0.929 0.000 2.552 11 D HA 0.161 4.801 4.640 -0.000 0.000 0.239 11 D C 0.695 176.262 176.300 -1.222 0.000 1.139 11 D CA -0.578 53.029 54.000 -0.655 0.000 0.914 11 D CB 0.613 41.231 40.800 -0.303 0.000 1.461 11 D HN 0.489 nan 8.370 nan 0.000 0.462 12 I N -1.255 118.887 120.570 -0.713 0.000 3.083 12 I HA -0.082 4.088 4.170 -0.000 0.000 0.273 12 I C 1.303 177.154 176.117 -0.442 0.000 1.297 12 I CA 1.063 62.021 61.300 -0.569 0.000 1.452 12 I CB -0.408 37.496 38.000 -0.160 0.000 1.078 12 I HN 0.344 nan 8.210 nan 0.000 0.484 13 S N 0.805 116.246 115.700 -0.431 0.000 2.515 13 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 13 S C 1.344 175.677 174.600 -0.444 0.000 0.987 13 S CA 0.512 58.477 58.200 -0.392 0.000 0.936 13 S CB -0.896 62.038 63.200 -0.443 0.000 0.766 13 S HN 0.586 nan 8.310 nan 0.000 0.528 14 F N 1.645 121.284 119.950 -0.518 0.000 2.765 14 F HA 0.397 4.923 4.527 -0.000 0.000 0.302 14 F C 1.314 177.145 175.800 0.052 0.000 1.111 14 F CA -0.672 57.154 58.000 -0.289 0.000 1.359 14 F CB -0.007 38.657 39.000 -0.561 0.000 1.097 14 F HN -0.090 nan 8.300 nan 0.000 0.577 15 R N 0.476 120.973 120.500 -0.004 0.000 2.585 15 R HA 0.029 4.369 4.340 -0.000 0.000 0.275 15 R C 1.510 177.698 176.300 -0.186 0.000 1.018 15 R CA 0.898 56.957 56.100 -0.069 0.000 1.072 15 R CB 0.515 30.468 30.300 -0.578 0.000 0.953 15 R HN 0.213 nan 8.270 nan 0.000 0.419 16 T N -0.670 113.888 114.554 0.006 0.000 3.014 16 T HA 0.080 4.430 4.350 -0.000 0.000 0.250 16 T C 0.553 175.322 174.700 0.115 0.000 1.060 16 T CA -0.118 62.087 62.100 0.175 0.000 1.040 16 T CB 0.166 69.387 68.868 0.587 0.000 0.971 16 T HN 0.636 nan 8.240 nan 0.000 0.497 17 F N -0.603 119.405 119.950 0.098 0.000 2.746 17 F HA -0.137 4.390 4.527 -0.000 0.000 0.315 17 F C -0.612 175.048 175.800 -0.233 0.000 0.666 17 F CA -0.319 57.629 58.000 -0.087 0.000 1.381 17 F CB -2.683 36.198 39.000 -0.197 0.000 1.739 17 F HN 0.333 nan 8.300 nan 0.000 0.322 18 Y N 0.446 120.859 120.300 0.189 0.000 2.491 18 Y HA 0.382 4.931 4.550 -0.000 0.000 0.334 18 Y C 1.607 177.549 175.900 0.070 0.000 0.969 18 Y CA -0.270 57.907 58.100 0.130 0.000 1.241 18 Y CB 0.907 39.447 38.460 0.133 0.000 1.105 18 Y HN 0.202 nan 8.280 nan 0.000 0.503 19 T N -0.340 114.299 114.554 0.141 0.000 2.759 19 T HA -0.241 4.109 4.350 -0.000 0.000 0.269 19 T C 1.848 176.563 174.700 0.025 0.000 1.042 19 T CA 1.434 63.568 62.100 0.057 0.000 1.140 19 T CB -0.074 68.812 68.868 0.032 0.000 0.864 19 T HN 0.708 nan 8.240 nan 0.000 0.455 20 I N 0.629 121.234 120.570 0.058 0.000 2.226 20 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 20 I C 2.155 178.273 176.117 0.001 0.000 1.100 20 I CA 1.447 62.762 61.300 0.024 0.000 1.374 20 I CB -0.294 37.730 38.000 0.040 0.000 1.057 20 I HN 0.202 nan 8.210 nan 0.000 0.413 21 I N 1.246 121.841 120.570 0.042 0.000 2.142 21 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 21 I C 2.240 178.184 176.117 -0.288 0.000 1.078 21 I CA 1.573 62.841 61.300 -0.053 0.000 1.343 21 I CB -1.646 36.414 38.000 0.101 0.000 1.046 21 I HN 0.260 nan 8.210 nan 0.000 0.405 22 D N 1.156 121.498 120.400 -0.095 0.000 2.123 22 D HA -0.191 4.448 4.640 -0.000 0.000 0.196 22 D C 1.758 177.819 176.300 -0.398 0.000 0.992 22 D CA 1.324 55.250 54.000 -0.124 0.000 0.833 22 D CB -0.321 40.466 40.800 -0.022 0.000 0.954 22 D HN 0.323 nan 8.370 nan 0.000 0.455 23 D N 0.634 120.855 120.400 -0.299 0.000 2.144 23 D HA -0.102 4.537 4.640 -0.000 0.000 0.200 23 D C 1.953 178.114 176.300 -0.233 0.000 0.978 23 D CA 0.685 54.506 54.000 -0.298 0.000 0.833 23 D CB -0.212 40.476 40.800 -0.188 0.000 0.961 23 D HN 0.384 nan 8.370 nan 0.000 0.470 24 E N -0.374 119.711 120.200 -0.192 0.000 2.106 24 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 24 E C 1.940 178.438 176.600 -0.170 0.000 0.984 24 E CA 0.610 56.920 56.400 -0.150 0.000 0.806 24 E CB -0.116 29.550 29.700 -0.056 0.000 0.750 24 E HN 0.552 nan 8.360 nan 0.000 0.458 25 H N 0.564 119.480 119.070 -0.257 0.000 2.387 25 H HA -0.081 4.476 4.556 0.000 0.000 0.299 25 H C 1.970 177.320 175.328 0.036 0.000 1.099 25 H CA 0.982 56.975 56.048 -0.092 0.000 1.315 25 H CB 0.149 30.006 29.762 0.159 0.000 1.380 25 H HN -0.009 nan 8.280 nan 0.000 0.513 26 K N -0.003 120.329 120.400 -0.112 0.000 2.152 26 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 26 K C 2.394 179.008 176.600 0.022 0.000 1.048 26 K CA 1.755 57.957 56.287 -0.143 0.000 0.933 26 K CB -0.099 32.154 32.500 -0.412 0.000 0.721 26 K HN 0.441 nan 8.250 nan 0.000 0.447 27 T N -0.626 113.923 114.554 -0.009 0.000 2.951 27 T HA -0.009 4.341 4.350 -0.000 0.000 0.268 27 T C 1.850 176.572 174.700 0.037 0.000 1.073 27 T CA 0.592 62.694 62.100 0.002 0.000 1.134 27 T CB -0.199 68.654 68.868 -0.026 0.000 0.884 27 T HN 0.065 nan 8.240 nan 0.000 0.479 28 L N -1.154 120.109 121.223 0.065 0.000 2.109 28 L HA 0.146 4.486 4.340 -0.000 0.000 0.207 28 L C 2.546 179.441 176.870 0.041 0.000 1.086 28 L CA 1.105 55.962 54.840 0.029 0.000 0.760 28 L CB -0.761 41.304 42.059 0.011 0.000 0.910 28 L HN 0.157 nan 8.230 nan 0.000 0.437 29 F N 1.083 121.050 119.950 0.028 0.000 2.069 29 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 29 F C 2.520 178.380 175.800 0.101 0.000 1.113 29 F CA 2.129 60.151 58.000 0.038 0.000 1.214 29 F CB -0.672 38.227 39.000 -0.168 0.000 0.978 29 F HN 0.186 nan 8.300 nan 0.000 0.474 30 N N 0.119 118.946 118.700 0.213 0.000 2.104 30 N HA -0.135 4.604 4.740 -0.000 0.000 0.190 30 N C 2.088 177.621 175.510 0.039 0.000 1.024 30 N CA 1.619 54.729 53.050 0.101 0.000 0.853 30 N CB -0.673 37.839 38.487 0.040 0.000 1.008 30 N HN 0.220 nan 8.380 nan 0.000 0.424 31 G N 0.559 109.369 108.800 0.017 0.000 2.446 31 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.217 31 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.217 31 G C 1.566 176.430 174.900 -0.060 0.000 1.168 31 G CA 0.989 46.059 45.100 -0.050 0.000 0.771 31 G HN 0.380 nan 8.290 nan 0.000 0.551 32 I N 0.120 120.694 120.570 0.007 0.000 2.226 32 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 32 I C 2.599 178.716 176.117 0.001 0.000 1.100 32 I CA 0.605 61.896 61.300 -0.014 0.000 1.374 32 I CB -0.252 37.736 38.000 -0.019 0.000 1.057 32 I HN 0.181 nan 8.210 nan 0.000 0.413 33 L N 0.916 122.208 121.223 0.115 0.000 2.013 33 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 33 L C 2.363 179.222 176.870 -0.018 0.000 1.073 33 L CA 1.899 56.800 54.840 0.101 0.000 0.753 33 L CB -0.478 41.681 42.059 0.167 0.000 0.890 33 L HN 0.136 nan 8.230 nan 0.000 0.432 34 L N -1.200 119.948 121.223 -0.126 0.000 2.012 34 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 34 L C 2.593 179.345 176.870 -0.197 0.000 1.073 34 L CA 1.629 56.242 54.840 -0.379 0.000 0.748 34 L CB -0.681 40.951 42.059 -0.713 0.000 0.891 34 L HN 0.340 nan 8.230 nan 0.000 0.431 35 L N -0.273 120.905 121.223 -0.075 0.000 2.127 35 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 35 L C 2.913 179.851 176.870 0.113 0.000 1.089 35 L CA 1.537 56.414 54.840 0.063 0.000 0.757 35 L CB -0.528 41.518 42.059 -0.023 0.000 0.899 35 L HN 0.440 nan 8.230 nan 0.000 0.434 36 S N -0.771 114.966 115.700 0.060 0.000 2.399 36 S HA -0.230 4.240 4.470 -0.000 0.000 0.231 36 S C 1.825 176.472 174.600 0.077 0.000 1.022 36 S CA 1.046 59.285 58.200 0.065 0.000 0.983 36 S CB -0.193 63.026 63.200 0.032 0.000 0.803 36 S HN 0.511 nan 8.310 nan 0.000 0.480 37 Q N 0.996 120.841 119.800 0.075 0.000 2.062 37 Q HA 0.367 4.706 4.340 -0.000 0.000 0.196 37 Q C 0.628 176.708 176.000 0.134 0.000 0.967 37 Q CA 1.062 56.921 55.803 0.094 0.000 0.832 37 Q CB -0.022 28.762 28.738 0.078 0.000 0.899 37 Q HN 0.701 nan 8.270 nan 0.000 0.442 38 A N 1.202 124.149 122.820 0.211 0.000 2.466 38 A HA 0.216 4.536 4.320 -0.000 0.000 0.284 38 A C -1.754 175.957 177.584 0.210 0.000 1.049 38 A CA -0.733 51.412 52.037 0.180 0.000 0.760 38 A CB 1.213 20.287 19.000 0.124 0.000 1.274 38 A HN 0.033 nan 8.150 nan 0.000 0.412 39 D N 3.099 123.590 120.400 0.151 0.000 2.435 39 D HA 0.204 4.843 4.640 -0.000 0.000 0.230 39 D C 0.146 176.507 176.300 0.102 0.000 1.215 39 D CA 0.406 54.517 54.000 0.184 0.000 0.947 39 D CB -0.130 40.815 40.800 0.243 0.000 1.048 39 D HN 0.682 nan 8.370 nan 0.000 0.512 40 N N 0.671 119.384 118.700 0.023 0.000 2.761 40 N HA 0.481 5.220 4.740 -0.000 0.000 0.283 40 N C 0.498 175.969 175.510 -0.064 0.000 1.377 40 N CA -0.932 52.085 53.050 -0.055 0.000 0.791 40 N CB 1.123 39.512 38.487 -0.163 0.000 1.540 40 N HN 0.038 nan 8.380 nan 0.000 0.539 41 A N 0.160 122.939 122.820 -0.069 0.000 1.930 41 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 41 A C 1.582 179.120 177.584 -0.076 0.000 1.175 41 A CA 1.493 53.491 52.037 -0.065 0.000 0.627 41 A CB -0.694 18.277 19.000 -0.049 0.000 0.815 41 A HN 0.775 nan 8.150 nan 0.000 0.443 42 D N -0.641 119.700 120.400 -0.098 0.000 2.092 42 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 42 D C 1.707 178.025 176.300 0.029 0.000 0.994 42 D CA 1.672 55.636 54.000 -0.061 0.000 0.828 42 D CB -0.479 40.260 40.800 -0.103 0.000 0.963 42 D HN 0.747 nan 8.370 nan 0.000 0.450 43 H N -0.398 118.626 119.070 -0.077 0.000 2.353 43 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 43 H C 2.148 177.375 175.328 -0.169 0.000 1.090 43 H CA 0.296 56.285 56.048 -0.099 0.000 1.327 43 H CB 0.125 29.841 29.762 -0.077 0.000 1.383 43 H HN 0.033 nan 8.280 nan 0.000 0.508 44 L N 1.316 122.484 121.223 -0.092 0.000 2.017 44 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 44 L C 1.571 178.320 176.870 -0.202 0.000 1.073 44 L CA 1.665 56.344 54.840 -0.270 0.000 0.745 44 L CB -0.605 41.253 42.059 -0.336 0.000 0.894 44 L HN 0.204 nan 8.230 nan 0.000 0.432 45 N N -0.873 117.752 118.700 -0.125 0.000 2.069 45 N HA -0.267 4.473 4.740 -0.000 0.000 0.191 45 N C 1.746 177.202 175.510 -0.090 0.000 1.031 45 N CA 1.277 54.268 53.050 -0.097 0.000 0.852 45 N CB -0.109 38.340 38.487 -0.063 0.000 1.018 45 N HN 0.362 nan 8.380 nan 0.000 0.423 46 E N 1.114 121.275 120.200 -0.065 0.000 2.038 46 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 46 E C 1.834 178.380 176.600 -0.090 0.000 1.000 46 E CA 0.817 57.182 56.400 -0.057 0.000 0.803 46 E CB -0.323 29.360 29.700 -0.029 0.000 0.750 46 E HN 0.215 nan 8.360 nan 0.000 0.448 47 L N 0.500 121.647 121.223 -0.127 0.000 2.017 47 L HA -0.108 4.231 4.340 -0.000 0.000 0.208 47 L C 2.359 179.124 176.870 -0.176 0.000 1.073 47 L CA 1.897 56.646 54.840 -0.151 0.000 0.745 47 L CB -0.637 41.297 42.059 -0.207 0.000 0.894 47 L HN 0.031 nan 8.230 nan 0.000 0.432 48 R N -0.010 120.369 120.500 -0.202 0.000 2.091 48 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 48 R C 2.538 178.746 176.300 -0.155 0.000 1.136 48 R CA 2.064 58.042 56.100 -0.202 0.000 0.959 48 R CB -0.607 29.578 30.300 -0.191 0.000 0.856 48 R HN 0.474 nan 8.270 nan 0.000 0.437 49 R N -0.642 119.788 120.500 -0.116 0.000 2.080 49 R HA -0.142 4.198 4.340 -0.000 0.000 0.236 49 R C 2.153 178.400 176.300 -0.088 0.000 1.137 49 R CA 2.106 58.155 56.100 -0.086 0.000 0.943 49 R CB -0.802 29.461 30.300 -0.062 0.000 0.846 49 R HN 0.367 nan 8.270 nan 0.000 0.431 50 C N 0.120 119.368 119.300 -0.088 0.000 2.413 50 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 50 C C 2.674 177.600 174.990 -0.107 0.000 1.265 50 C CA 1.359 60.336 59.018 -0.070 0.000 1.752 50 C CB -0.899 26.808 27.740 -0.056 0.000 1.998 50 C HN 0.637 nan 8.230 nan 0.000 0.489 51 T N 0.352 114.781 114.554 -0.209 0.000 2.701 51 T HA -0.021 4.328 4.350 -0.000 0.000 0.263 51 T C 2.076 176.477 174.700 -0.498 0.000 1.040 51 T CA 1.699 63.521 62.100 -0.464 0.000 1.147 51 T CB -0.720 67.855 68.868 -0.488 0.000 0.865 51 T HN 0.645 nan 8.240 nan 0.000 0.426 52 G N 1.695 110.334 108.800 -0.268 0.000 2.446 52 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 52 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 52 G C 1.504 176.368 174.900 -0.059 0.000 1.168 52 G CA 1.194 46.220 45.100 -0.123 0.000 0.771 52 G HN 0.473 nan 8.290 nan 0.000 0.551 53 K N -0.140 120.228 120.400 -0.054 0.000 2.001 53 K HA -0.190 4.129 4.320 -0.000 0.000 0.208 53 K C 2.285 178.898 176.600 0.022 0.000 1.048 53 K CA 1.650 57.932 56.287 -0.007 0.000 0.932 53 K CB -0.398 32.101 32.500 -0.002 0.000 0.715 53 K HN 0.417 nan 8.250 nan 0.000 0.437 54 H N 0.009 119.058 119.070 -0.036 0.000 2.321 54 H HA -0.137 4.419 4.556 -0.000 0.000 0.300 54 H C 1.752 177.180 175.328 0.167 0.000 1.087 54 H CA 2.231 58.308 56.048 0.049 0.000 1.319 54 H CB -0.313 29.488 29.762 0.066 0.000 1.379 54 H HN 0.166 nan 8.280 nan 0.000 0.501 55 F N -0.075 119.659 119.950 -0.359 0.000 2.126 55 F HA -0.132 4.394 4.527 -0.000 0.000 0.299 55 F C 2.514 178.196 175.800 -0.197 0.000 1.096 55 F CA 0.982 58.688 58.000 -0.492 0.000 1.255 55 F CB -1.315 37.407 39.000 -0.464 0.000 0.997 55 F HN 0.277 nan 8.300 nan 0.000 0.479 56 L N 0.550 121.825 121.223 0.088 0.000 2.027 56 L HA -0.177 4.162 4.340 -0.000 0.000 0.206 56 L C 1.917 178.804 176.870 0.028 0.000 1.074 56 L CA 1.851 56.737 54.840 0.077 0.000 0.745 56 L CB -1.101 40.997 42.059 0.064 0.000 0.898 56 L HN 0.097 nan 8.230 nan 0.000 0.433 57 N N -0.931 117.761 118.700 -0.013 0.000 2.104 57 N HA -0.247 4.493 4.740 -0.000 0.000 0.190 57 N C 1.754 177.225 175.510 -0.065 0.000 1.024 57 N CA 1.324 54.360 53.050 -0.024 0.000 0.853 57 N CB -0.137 38.352 38.487 0.003 0.000 1.008 57 N HN 0.471 nan 8.380 nan 0.000 0.424 58 E N 1.166 121.282 120.200 -0.140 0.000 2.077 58 E HA -0.217 4.132 4.350 -0.000 0.000 0.193 58 E C 1.887 178.421 176.600 -0.110 0.000 0.989 58 E CA 1.022 57.326 56.400 -0.160 0.000 0.800 58 E CB 0.153 29.742 29.700 -0.184 0.000 0.746 58 E HN 0.375 nan 8.360 nan 0.000 0.452 59 Q N -0.103 119.708 119.800 0.018 0.000 2.084 59 Q HA -0.233 4.106 4.340 -0.000 0.000 0.202 59 Q C 2.212 178.289 176.000 0.129 0.000 0.978 59 Q CA 1.543 57.447 55.803 0.167 0.000 0.844 59 Q CB -0.016 28.892 28.738 0.284 0.000 0.898 59 Q HN 0.151 nan 8.270 nan 0.000 0.426 60 Q N 0.364 120.188 119.800 0.039 0.000 2.050 60 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 60 Q C 1.888 177.851 176.000 -0.063 0.000 0.980 60 Q CA 1.124 56.919 55.803 -0.012 0.000 0.840 60 Q CB -0.297 28.433 28.738 -0.014 0.000 0.898 60 Q HN 0.291 nan 8.270 nan 0.000 0.424 61 L N -0.490 120.669 121.223 -0.106 0.000 2.079 61 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 61 L C 1.941 178.692 176.870 -0.199 0.000 1.081 61 L CA 1.689 56.427 54.840 -0.170 0.000 0.752 61 L CB -0.265 41.645 42.059 -0.248 0.000 0.896 61 L HN 0.314 nan 8.230 nan 0.000 0.433 62 M N -1.384 118.100 119.600 -0.194 0.000 2.086 62 M HA -0.255 4.225 4.480 -0.000 0.000 0.261 62 M C 2.269 178.560 176.300 -0.015 0.000 1.067 62 M CA 1.896 57.131 55.300 -0.109 0.000 1.116 62 M CB -0.393 32.247 32.600 0.067 0.000 1.348 62 M HN 0.346 nan 8.290 nan 0.000 0.407 63 Q N -0.663 119.083 119.800 -0.091 0.000 2.224 63 Q HA -0.099 4.241 4.340 -0.000 0.000 0.203 63 Q C 2.057 177.997 176.000 -0.099 0.000 0.970 63 Q CA 1.375 57.068 55.803 -0.183 0.000 0.865 63 Q CB -0.143 28.433 28.738 -0.269 0.000 0.922 63 Q HN 0.429 nan 8.270 nan 0.000 0.445 64 S N 0.322 115.978 115.700 -0.073 0.000 2.442 64 S HA -0.051 4.418 4.470 -0.000 0.000 0.236 64 S C 1.484 176.069 174.600 -0.026 0.000 1.007 64 S CA 0.887 59.058 58.200 -0.049 0.000 0.965 64 S CB 0.094 63.266 63.200 -0.046 0.000 0.773 64 S HN 0.193 nan 8.310 nan 0.000 0.504 65 S N 0.418 116.110 115.700 -0.014 0.000 2.602 65 S HA 0.215 4.685 4.470 -0.000 0.000 0.240 65 S C -0.054 174.575 174.600 0.048 0.000 0.992 65 S CA -0.336 57.878 58.200 0.023 0.000 0.971 65 S CB 0.247 63.471 63.200 0.039 0.000 0.855 65 S HN 0.442 nan 8.310 nan 0.000 0.481 66 Q N 0.447 120.257 119.800 0.017 0.000 2.453 66 Q HA -0.251 4.089 4.340 -0.000 0.000 0.294 66 Q C -0.453 175.599 176.000 0.086 0.000 1.295 66 Q CA 0.317 56.127 55.803 0.011 0.000 0.853 66 Q CB -1.871 26.866 28.738 -0.001 0.000 1.193 66 Q HN 0.790 nan 8.270 nan 0.000 0.461 67 Y N -0.494 119.802 120.300 -0.006 0.000 2.881 67 Y HA -0.054 4.496 4.550 -0.000 0.000 0.335 67 Y C 1.440 177.397 175.900 0.094 0.000 1.263 67 Y CA 0.531 58.666 58.100 0.058 0.000 1.572 67 Y CB 0.455 38.963 38.460 0.081 0.000 1.237 67 Y HN 0.373 nan 8.280 nan 0.000 0.568 68 A N 4.431 127.053 122.820 -0.330 0.000 2.015 68 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 68 A C 1.943 179.238 177.584 -0.481 0.000 1.163 68 A CA 1.372 53.221 52.037 -0.314 0.000 0.646 68 A CB -0.778 18.108 19.000 -0.190 0.000 0.806 68 A HN 1.005 nan 8.150 nan 0.000 0.448 69 G N -2.501 105.600 108.800 -1.164 0.000 3.448 69 G HA2 0.191 4.151 3.960 -0.000 0.000 0.261 69 G HA3 0.191 4.151 3.960 -0.000 0.000 0.261 69 G C 0.861 175.685 174.900 -0.127 0.000 1.173 69 G CA 0.382 45.126 45.100 -0.594 0.000 0.835 69 G HN 0.533 nan 8.290 nan 0.000 0.534 70 Y N 1.657 121.890 120.300 -0.112 0.000 2.145 70 Y HA -0.099 4.451 4.550 0.000 0.000 0.286 70 Y C 2.687 178.642 175.900 0.091 0.000 1.145 70 Y CA 1.988 60.170 58.100 0.137 0.000 1.148 70 Y CB -0.032 38.492 38.460 0.106 0.000 0.981 70 Y HN 0.251 nan 8.280 nan 0.000 0.507 71 A N 0.383 123.240 122.820 0.061 0.000 1.877 71 A HA -0.188 4.131 4.320 -0.000 0.000 0.216 71 A C 2.089 179.629 177.584 -0.073 0.000 1.186 71 A CA 1.913 53.929 52.037 -0.034 0.000 0.620 71 A CB -0.713 18.328 19.000 0.068 0.000 0.822 71 A HN 0.520 nan 8.150 nan 0.000 0.443 72 E N -0.919 119.269 120.200 -0.020 0.000 2.153 72 E HA -0.195 4.154 4.350 -0.000 0.000 0.194 72 E C 1.757 178.351 176.600 -0.010 0.000 0.988 72 E CA 1.396 57.790 56.400 -0.011 0.000 0.811 72 E CB -0.469 29.229 29.700 -0.004 0.000 0.746 72 E HN 0.910 nan 8.360 nan 0.000 0.466 73 H N 0.381 119.377 119.070 -0.124 0.000 2.363 73 H HA 0.006 4.562 4.556 0.000 0.000 0.301 73 H C 2.258 177.335 175.328 -0.420 0.000 1.074 73 H CA 1.529 57.457 56.048 -0.200 0.000 1.354 73 H CB 0.321 30.035 29.762 -0.079 0.000 1.397 73 H HN -0.044 nan 8.280 nan 0.000 0.516 74 K N 0.716 120.933 120.400 -0.305 0.000 2.097 74 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 74 K C 2.216 178.755 176.600 -0.102 0.000 1.049 74 K CA 1.643 57.740 56.287 -0.316 0.000 0.933 74 K CB 0.038 32.230 32.500 -0.512 0.000 0.717 74 K HN 0.032 nan 8.250 nan 0.000 0.442 75 K N 0.889 121.248 120.400 -0.068 0.000 2.063 75 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 75 K C 1.721 178.367 176.600 0.076 0.000 1.048 75 K CA 1.690 57.985 56.287 0.013 0.000 0.928 75 K CB -0.489 32.015 32.500 0.007 0.000 0.713 75 K HN 0.235 nan 8.250 nan 0.000 0.442 76 A N -0.139 122.726 122.820 0.076 0.000 1.898 76 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 76 A C 1.996 179.751 177.584 0.285 0.000 1.181 76 A CA 1.687 53.849 52.037 0.208 0.000 0.620 76 A CB -0.888 18.225 19.000 0.189 0.000 0.819 76 A HN 0.603 nan 8.150 nan 0.000 0.442 77 H N -0.623 118.442 119.070 -0.008 0.000 2.321 77 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 77 H C 1.609 176.996 175.328 0.099 0.000 1.087 77 H CA 0.920 56.775 56.048 -0.323 0.000 1.319 77 H CB 0.056 29.492 29.762 -0.542 0.000 1.379 77 H HN 0.405 nan 8.280 nan 0.000 0.501 78 D N 0.460 121.003 120.400 0.239 0.000 2.123 78 D HA -0.132 4.507 4.640 -0.000 0.000 0.196 78 D C 1.677 178.096 176.300 0.198 0.000 0.992 78 D CA 1.081 55.202 54.000 0.201 0.000 0.833 78 D CB -0.362 40.512 40.800 0.123 0.000 0.954 78 D HN 0.375 nan 8.370 nan 0.000 0.455 79 D N -0.489 120.033 120.400 0.203 0.000 2.144 79 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 79 D C 1.755 178.180 176.300 0.207 0.000 0.978 79 D CA 0.336 54.461 54.000 0.209 0.000 0.833 79 D CB -0.379 40.555 40.800 0.224 0.000 0.961 79 D HN 0.180 nan 8.370 nan 0.000 0.470 80 F N 1.188 121.128 119.950 -0.016 0.000 2.206 80 F HA -0.091 4.436 4.527 -0.001 0.000 0.298 80 F C 2.036 177.790 175.800 -0.076 0.000 1.090 80 F CA 0.680 58.512 58.000 -0.280 0.000 1.323 80 F CB -0.019 38.407 39.000 -0.956 0.000 1.028 80 F HN -0.156 nan 8.300 nan 0.000 0.492 81 I N 0.055 120.664 120.570 0.065 0.000 2.163 81 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 81 I C 2.448 178.523 176.117 -0.070 0.000 1.085 81 I CA 1.956 63.237 61.300 -0.032 0.000 1.347 81 I CB -1.605 36.467 38.000 0.119 0.000 1.044 81 I HN 0.252 nan 8.210 nan 0.000 0.408 82 H N 1.949 120.981 119.070 -0.062 0.000 2.352 82 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 82 H C 2.131 177.395 175.328 -0.106 0.000 1.097 82 H CA 1.824 57.837 56.048 -0.058 0.000 1.311 82 H CB 0.163 29.916 29.762 -0.016 0.000 1.377 82 H HN 0.014 nan 8.280 nan 0.000 0.504 83 K N 0.368 120.636 120.400 -0.220 0.000 2.063 83 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 83 K C 2.456 178.907 176.600 -0.248 0.000 1.048 83 K CA 1.313 57.430 56.287 -0.283 0.000 0.928 83 K CB -0.571 31.781 32.500 -0.247 0.000 0.713 83 K HN 0.408 nan 8.250 nan 0.000 0.442 84 L N 1.029 122.029 121.223 -0.371 0.000 2.141 84 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 84 L C 1.588 178.358 176.870 -0.167 0.000 1.094 84 L CA 0.937 55.604 54.840 -0.288 0.000 0.763 84 L CB -0.402 41.373 42.059 -0.473 0.000 0.908 84 L HN 0.062 nan 8.230 nan 0.000 0.437 85 D N -0.506 119.784 120.400 -0.183 0.000 2.312 85 D HA -0.078 4.561 4.640 -0.000 0.000 0.211 85 D C 1.447 177.669 176.300 -0.130 0.000 0.964 85 D CA 1.315 55.238 54.000 -0.130 0.000 0.877 85 D CB 0.103 40.848 40.800 -0.092 0.000 0.924 85 D HN 0.360 nan 8.370 nan 0.000 0.515 86 T N -3.171 111.269 114.554 -0.189 0.000 3.448 86 T HA 0.027 4.377 4.350 -0.000 0.000 0.271 86 T C 0.164 174.816 174.700 -0.080 0.000 1.002 86 T CA -0.798 61.198 62.100 -0.173 0.000 0.995 86 T CB -0.708 67.962 68.868 -0.331 0.000 1.153 86 T HN 0.140 nan 8.240 nan 0.000 0.510 87 W N 3.928 125.103 121.300 -0.208 0.000 2.493 87 W HA -0.019 4.642 4.660 0.001 0.000 0.337 87 W C -0.273 176.165 176.519 -0.135 0.000 1.234 87 W CA 0.433 57.674 57.345 -0.173 0.000 1.286 87 W CB 0.620 29.996 29.460 -0.140 0.000 1.188 87 W HN 0.602 nan 8.180 nan 0.000 0.564 88 D N 2.889 122.823 120.400 -0.777 0.000 2.398 88 D HA 0.129 4.769 4.640 -0.000 0.000 0.210 88 D C 1.492 177.226 176.300 -0.943 0.000 1.094 88 D CA 0.409 54.000 54.000 -0.682 0.000 0.839 88 D CB 0.042 40.567 40.800 -0.458 0.000 0.963 88 D HN 0.661 nan 8.370 nan 0.000 0.506 89 G N 0.793 108.495 108.800 -1.829 0.000 2.179 89 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.260 89 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.260 89 G C -0.085 174.365 174.900 -0.750 0.000 0.977 89 G CA 0.156 44.578 45.100 -1.130 0.000 0.641 89 G HN 0.498 nan 8.290 nan 0.000 0.533 90 D N 0.947 120.814 120.400 -0.888 0.000 2.470 90 D HA 0.447 5.087 4.640 -0.000 0.000 0.226 90 D C 1.673 177.975 176.300 0.004 0.000 1.196 90 D CA 0.090 53.902 54.000 -0.313 0.000 0.979 90 D CB 0.678 41.343 40.800 -0.224 0.000 1.059 90 D HN 0.065 nan 8.370 nan 0.000 0.515 91 V N 2.965 122.968 119.914 0.149 0.000 2.515 91 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 91 V C 2.411 178.598 176.094 0.155 0.000 1.058 91 V CA 1.640 64.110 62.300 0.283 0.000 1.064 91 V CB -0.495 31.446 31.823 0.197 0.000 0.675 91 V HN 0.521 nan 8.190 nan 0.000 0.461 92 T N -0.715 113.905 114.554 0.110 0.000 2.708 92 T HA -0.258 4.092 4.350 -0.000 0.000 0.266 92 T C 1.709 176.480 174.700 0.119 0.000 1.037 92 T CA 2.208 64.354 62.100 0.078 0.000 1.146 92 T CB -0.388 68.523 68.868 0.071 0.000 0.865 92 T HN 0.616 nan 8.240 nan 0.000 0.435 93 Y N 2.076 122.433 120.300 0.095 0.000 2.081 93 Y HA -0.181 4.369 4.550 -0.001 0.000 0.280 93 Y C 2.539 178.594 175.900 0.257 0.000 1.163 93 Y CA 1.430 59.626 58.100 0.159 0.000 1.135 93 Y CB -0.707 37.835 38.460 0.136 0.000 0.970 93 Y HN 0.181 nan 8.280 nan 0.000 0.498 94 A N 0.472 123.482 122.820 0.317 0.000 1.908 94 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 94 A C 2.200 179.828 177.584 0.074 0.000 1.181 94 A CA 2.121 54.356 52.037 0.330 0.000 0.627 94 A CB -0.649 18.630 19.000 0.464 0.000 0.818 94 A HN 0.573 nan 8.150 nan 0.000 0.445 95 K N -0.480 119.865 120.400 -0.091 0.000 2.032 95 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 95 K C 1.900 178.493 176.600 -0.011 0.000 1.048 95 K CA 1.776 57.865 56.287 -0.330 0.000 0.927 95 K CB -0.323 31.875 32.500 -0.502 0.000 0.712 95 K HN 0.522 nan 8.250 nan 0.000 0.441 96 N N 0.056 118.752 118.700 -0.006 0.000 2.084 96 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 96 N C 1.331 176.817 175.510 -0.041 0.000 1.030 96 N CA 1.276 54.333 53.050 0.012 0.000 0.849 96 N CB -0.253 38.230 38.487 -0.006 0.000 1.012 96 N HN 0.290 nan 8.380 nan 0.000 0.423 97 W N 1.112 122.219 121.300 -0.322 0.000 2.318 97 W HA -0.157 4.502 4.660 -0.001 0.000 0.313 97 W C 2.010 178.353 176.519 -0.293 0.000 1.221 97 W CA 1.074 58.188 57.345 -0.385 0.000 1.266 97 W CB -0.487 28.615 29.460 -0.596 0.000 1.150 97 W HN 0.108 nan 8.180 nan 0.000 0.496 98 L N 0.044 121.252 121.223 -0.024 0.000 2.056 98 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 98 L C 2.311 179.019 176.870 -0.271 0.000 1.078 98 L CA 1.967 56.700 54.840 -0.178 0.000 0.749 98 L CB -1.280 40.661 42.059 -0.197 0.000 0.901 98 L HN -0.045 nan 8.230 nan 0.000 0.433 99 V N 0.326 120.168 119.914 -0.120 0.000 2.255 99 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 99 V C 2.280 178.283 176.094 -0.152 0.000 1.051 99 V CA 2.367 64.699 62.300 0.053 0.000 1.018 99 V CB -0.941 31.020 31.823 0.229 0.000 0.641 99 V HN 0.536 nan 8.190 nan 0.000 0.445 100 N N -0.920 117.683 118.700 -0.162 0.000 2.142 100 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 100 N C 1.802 177.068 175.510 -0.406 0.000 1.023 100 N CA 1.406 54.355 53.050 -0.169 0.000 0.852 100 N CB -0.366 38.082 38.487 -0.066 0.000 0.998 100 N HN 0.680 nan 8.380 nan 0.000 0.424 101 H N 0.516 119.161 119.070 -0.709 0.000 2.290 101 H HA 0.017 4.573 4.556 -0.000 0.000 0.298 101 H C 1.782 176.800 175.328 -0.517 0.000 1.087 101 H CA 1.699 57.261 56.048 -0.810 0.000 1.291 101 H CB -0.207 28.715 29.762 -1.401 0.000 1.369 101 H HN 0.161 nan 8.280 nan 0.000 0.492 102 I N 0.252 120.543 120.570 -0.465 0.000 2.142 102 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 102 I C 2.173 177.793 176.117 -0.829 0.000 1.078 102 I CA 1.626 62.663 61.300 -0.439 0.000 1.343 102 I CB -0.259 37.607 38.000 -0.224 0.000 1.046 102 I HN 0.235 nan 8.210 nan 0.000 0.405 103 K N -0.106 119.692 120.400 -1.003 0.000 2.432 103 K HA -0.065 4.255 4.320 -0.000 0.000 0.196 103 K C 1.836 177.977 176.600 -0.764 0.000 1.038 103 K CA 1.590 57.007 56.287 -1.450 0.000 0.986 103 K CB -0.003 31.507 32.500 -1.649 0.000 0.782 103 K HN 0.560 nan 8.250 nan 0.000 0.485 104 T N -2.158 112.099 114.554 -0.495 0.000 3.138 104 T HA 0.103 4.453 4.350 -0.000 0.000 0.245 104 T C 1.745 176.275 174.700 -0.283 0.000 0.982 104 T CA -0.224 61.734 62.100 -0.237 0.000 1.134 104 T CB 0.083 68.886 68.868 -0.108 0.000 1.032 104 T HN -0.167 nan 8.240 nan 0.000 0.442 105 I N 2.362 122.637 120.570 -0.492 0.000 2.296 105 I HA 0.123 4.293 4.170 -0.000 0.000 0.242 105 I C 2.062 177.881 176.117 -0.497 0.000 1.087 105 I CA 1.035 61.994 61.300 -0.569 0.000 1.393 105 I CB -1.287 36.147 38.000 -0.944 0.000 1.093 105 I HN 0.175 nan 8.210 nan 0.000 0.421 106 D N 1.051 121.117 120.400 -0.557 0.000 2.117 106 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 106 D C 2.316 178.278 176.300 -0.565 0.000 0.987 106 D CA 1.186 54.903 54.000 -0.472 0.000 0.829 106 D CB -0.395 40.367 40.800 -0.064 0.000 0.961 106 D HN 0.280 nan 8.370 nan 0.000 0.460 107 F N 0.945 120.646 119.950 -0.416 0.000 2.250 107 F HA -0.156 4.371 4.527 0.000 0.000 0.301 107 F C 2.188 177.873 175.800 -0.192 0.000 1.077 107 F CA 0.484 58.329 58.000 -0.257 0.000 1.348 107 F CB 0.043 38.947 39.000 -0.160 0.000 1.040 107 F HN -0.050 nan 8.300 nan 0.000 0.509 108 K N -0.054 120.348 120.400 0.003 0.000 2.209 108 K HA -0.200 4.120 4.320 -0.000 0.000 0.204 108 K C 1.458 178.167 176.600 0.181 0.000 1.048 108 K CA 1.501 57.848 56.287 0.099 0.000 0.940 108 K CB -0.328 32.259 32.500 0.145 0.000 0.729 108 K HN 0.467 nan 8.250 nan 0.000 0.451 109 Y N 0.179 120.550 120.300 0.118 0.000 2.546 109 Y HA 0.201 4.751 4.550 0.000 0.000 0.287 109 Y C 0.031 175.946 175.900 0.027 0.000 1.158 109 Y CA -0.696 57.320 58.100 -0.140 0.000 1.307 109 Y CB -0.718 37.370 38.460 -0.620 0.000 1.036 109 Y HN -0.256 nan 8.280 nan 0.000 0.532 110 R N 1.395 122.079 120.500 0.307 0.000 2.502 110 R HA 0.218 4.558 4.340 -0.000 0.000 0.292 110 R C 1.273 177.752 176.300 0.298 0.000 0.998 110 R CA 1.056 57.402 56.100 0.411 0.000 1.056 110 R CB -0.183 30.239 30.300 0.203 0.000 0.939 110 R HN 0.750 nan 8.270 nan 0.000 0.411 111 G N 2.612 111.617 108.800 0.341 0.000 2.179 111 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 111 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 111 G C 0.638 175.656 174.900 0.196 0.000 0.977 111 G CA 0.545 45.766 45.100 0.200 0.000 0.641 111 G HN 0.624 nan 8.290 nan 0.000 0.533 112 K N -0.419 120.117 120.400 0.226 0.000 2.412 112 K HA 0.469 4.789 4.320 -0.000 0.000 0.202 112 K C 1.168 177.850 176.600 0.136 0.000 1.102 112 K CA 0.674 57.081 56.287 0.199 0.000 1.027 112 K CB 0.737 33.419 32.500 0.303 0.000 0.931 112 K HN 0.722 nan 8.250 nan 0.000 0.557 113 I N 0.000 120.616 120.570 0.076 0.000 2.984 113 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 113 I CA 0.000 61.268 61.300 -0.053 0.000 1.566 113 I CB 0.000 37.780 38.000 -0.367 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494