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 2hmz_1_D DATA FIRST_RESID 1 DATA SEQUENCE GFPIPDPYCW DISFRTFYTI VDDEHKTLFN GILLLSQADN ADHLNELRRC DATA SEQUENCE TGKHFLNEQQ LMQASQYAGY 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 0.000 174.755 174.900 -0.242 0.000 0.946 1 G CA 0.000 44.950 45.100 -0.251 0.000 0.502 2 F N 1.109 121.039 119.950 -0.033 0.000 2.450 2 F HA 0.455 4.982 4.527 0.001 0.000 0.339 2 F C -1.262 174.541 175.800 0.006 0.000 1.146 2 F CA -1.479 56.501 58.000 -0.035 0.000 1.267 2 F CB 0.256 39.225 39.000 -0.052 0.000 1.178 2 F HN 0.103 nan 8.300 nan 0.000 0.585 3 P HA 0.144 nan 4.420 nan 0.000 0.271 3 P C -0.628 176.799 177.300 0.213 0.000 1.216 3 P CA -0.138 63.056 63.100 0.157 0.000 0.771 3 P CB 0.428 32.190 31.700 0.105 0.000 0.864 4 I N 4.835 125.528 120.570 0.204 0.000 2.301 4 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 4 I C -1.876 174.393 176.117 0.253 0.000 1.046 4 I CA -2.934 58.529 61.300 0.273 0.000 1.282 4 I CB -0.132 38.011 38.000 0.239 0.000 1.409 4 I HN 0.193 nan 8.210 nan 0.000 0.484 5 P HA 0.118 nan 4.420 nan 0.000 0.265 5 P C -0.730 176.692 177.300 0.204 0.000 1.187 5 P CA 0.147 63.339 63.100 0.153 0.000 0.766 5 P CB 0.600 32.308 31.700 0.013 0.000 0.820 6 D N 1.562 122.042 120.400 0.134 0.000 2.575 6 D HA 0.292 4.932 4.640 -0.000 0.000 0.250 6 D C -2.072 174.278 176.300 0.083 0.000 1.279 6 D CA -1.451 52.627 54.000 0.130 0.000 0.925 6 D CB 0.555 41.421 40.800 0.111 0.000 1.261 6 D HN 0.249 nan 8.370 nan 0.000 0.567 7 P HA 0.057 nan 4.420 nan 0.000 0.270 7 P C -0.789 176.604 177.300 0.155 0.000 1.223 7 P CA -0.278 62.893 63.100 0.118 0.000 0.785 7 P CB 0.453 32.205 31.700 0.086 0.000 0.923 8 Y N 1.243 121.596 120.300 0.088 0.000 2.532 8 Y HA 0.266 4.816 4.550 -0.000 0.000 0.337 8 Y C -0.335 175.680 175.900 0.191 0.000 1.274 8 Y CA -0.071 58.120 58.100 0.151 0.000 1.817 8 Y CB -0.436 38.104 38.460 0.134 0.000 1.769 8 Y HN 0.298 nan 8.280 nan 0.000 0.447 9 C N 2.704 121.948 119.300 -0.093 0.000 2.898 9 C HA 0.230 4.690 4.460 -0.000 0.000 0.304 9 C C -0.497 174.160 174.990 -0.555 0.000 1.237 9 C CA -1.742 57.186 59.018 -0.151 0.000 1.529 9 C CB 0.237 27.955 27.740 -0.038 0.000 2.021 9 C HN 0.908 nan 8.230 nan 0.000 0.474 10 W N 2.786 123.498 121.300 -0.980 0.000 2.187 10 W HA 0.391 5.051 4.660 0.000 0.000 0.348 10 W C -0.010 176.148 176.519 -0.601 0.000 1.282 10 W CA 1.166 57.722 57.345 -1.315 0.000 1.271 10 W CB 0.515 29.473 29.460 -0.837 0.000 1.170 10 W HN 0.884 nan 8.180 nan 0.000 0.583 11 D N 2.751 122.641 120.400 -0.849 0.000 2.592 11 D HA 0.184 4.824 4.640 -0.000 0.000 0.263 11 D C 0.637 176.226 176.300 -1.185 0.000 1.132 11 D CA -0.510 53.130 54.000 -0.600 0.000 0.996 11 D CB 0.545 41.175 40.800 -0.284 0.000 1.442 11 D HN 0.454 nan 8.370 nan 0.000 0.486 12 I N -1.533 118.634 120.570 -0.672 0.000 3.176 12 I HA -0.028 4.142 4.170 -0.000 0.000 0.275 12 I C 1.332 177.178 176.117 -0.451 0.000 1.298 12 I CA 0.816 61.770 61.300 -0.575 0.000 1.445 12 I CB -0.384 37.524 38.000 -0.153 0.000 1.075 12 I HN 0.342 nan 8.210 nan 0.000 0.482 13 S N 0.878 116.312 115.700 -0.443 0.000 2.507 13 S HA -0.010 4.459 4.470 -0.000 0.000 0.235 13 S C 1.331 175.629 174.600 -0.503 0.000 0.988 13 S CA 0.580 58.531 58.200 -0.414 0.000 0.944 13 S CB -0.917 62.006 63.200 -0.462 0.000 0.762 13 S HN 0.577 nan 8.310 nan 0.000 0.526 14 F N 1.586 121.226 119.950 -0.516 0.000 2.765 14 F HA 0.395 4.921 4.527 -0.001 0.000 0.302 14 F C 1.335 177.163 175.800 0.046 0.000 1.111 14 F CA -0.674 57.144 58.000 -0.302 0.000 1.359 14 F CB -0.015 38.624 39.000 -0.600 0.000 1.097 14 F HN -0.080 nan 8.300 nan 0.000 0.577 15 R N 0.603 121.093 120.500 -0.016 0.000 2.522 15 R HA 0.020 4.360 4.340 -0.000 0.000 0.284 15 R C 1.528 177.720 176.300 -0.180 0.000 1.032 15 R CA 0.858 56.921 56.100 -0.062 0.000 1.049 15 R CB 0.576 30.560 30.300 -0.526 0.000 0.956 15 R HN 0.230 nan 8.270 nan 0.000 0.422 16 T N -0.268 114.299 114.554 0.021 0.000 3.037 16 T HA 0.058 4.408 4.350 -0.000 0.000 0.252 16 T C 0.625 175.396 174.700 0.118 0.000 1.073 16 T CA -0.042 62.168 62.100 0.183 0.000 1.091 16 T CB 0.142 69.372 68.868 0.604 0.000 0.935 16 T HN 0.654 nan 8.240 nan 0.000 0.488 17 F N -0.728 119.292 119.950 0.115 0.000 2.746 17 F HA -0.142 4.385 4.527 -0.000 0.000 0.315 17 F C -0.523 175.171 175.800 -0.177 0.000 0.666 17 F CA -0.275 57.688 58.000 -0.061 0.000 1.381 17 F CB -2.590 36.292 39.000 -0.196 0.000 1.739 17 F HN 0.334 nan 8.300 nan 0.000 0.322 18 Y N 0.581 120.982 120.300 0.169 0.000 2.434 18 Y HA 0.373 4.922 4.550 -0.000 0.000 0.341 18 Y C 1.630 177.563 175.900 0.056 0.000 0.965 18 Y CA -0.140 58.030 58.100 0.117 0.000 1.205 18 Y CB 0.994 39.523 38.460 0.115 0.000 1.121 18 Y HN 0.190 nan 8.280 nan 0.000 0.507 19 T N 0.065 114.703 114.554 0.141 0.000 2.788 19 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 19 T C 1.874 176.585 174.700 0.020 0.000 1.044 19 T CA 1.323 63.453 62.100 0.051 0.000 1.139 19 T CB -0.017 68.867 68.868 0.026 0.000 0.867 19 T HN 0.678 nan 8.240 nan 0.000 0.454 20 I N 1.361 121.960 120.570 0.048 0.000 2.315 20 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 20 I C 2.259 178.366 176.117 -0.016 0.000 1.117 20 I CA 1.097 62.403 61.300 0.010 0.000 1.404 20 I CB -0.672 37.345 38.000 0.029 0.000 1.071 20 I HN 0.189 nan 8.210 nan 0.000 0.419 21 V N 1.845 121.769 119.914 0.017 0.000 2.261 21 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 21 V C 2.339 178.259 176.094 -0.291 0.000 1.047 21 V CA 2.278 64.534 62.300 -0.075 0.000 1.015 21 V CB -0.932 30.926 31.823 0.059 0.000 0.642 21 V HN 0.368 nan 8.190 nan 0.000 0.446 22 D N 0.123 120.468 120.400 -0.093 0.000 2.123 22 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 22 D C 1.913 178.007 176.300 -0.344 0.000 0.992 22 D CA 1.573 55.521 54.000 -0.087 0.000 0.833 22 D CB -0.405 40.396 40.800 0.003 0.000 0.954 22 D HN 0.429 nan 8.370 nan 0.000 0.455 23 D N 0.643 120.876 120.400 -0.279 0.000 2.144 23 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 23 D C 1.970 178.130 176.300 -0.234 0.000 0.984 23 D CA 0.695 54.521 54.000 -0.290 0.000 0.834 23 D CB -0.219 40.469 40.800 -0.187 0.000 0.955 23 D HN 0.397 nan 8.370 nan 0.000 0.465 24 E N -0.303 119.782 120.200 -0.192 0.000 2.072 24 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 24 E C 1.948 178.441 176.600 -0.177 0.000 0.985 24 E CA 0.656 56.959 56.400 -0.161 0.000 0.801 24 E CB -0.176 29.471 29.700 -0.090 0.000 0.750 24 E HN 0.563 nan 8.360 nan 0.000 0.452 25 H N 0.562 119.487 119.070 -0.242 0.000 2.422 25 H HA -0.087 4.470 4.556 0.000 0.000 0.298 25 H C 1.947 177.288 175.328 0.022 0.000 1.098 25 H CA 0.959 56.960 56.048 -0.078 0.000 1.315 25 H CB 0.133 30.022 29.762 0.212 0.000 1.382 25 H HN 0.001 nan 8.280 nan 0.000 0.523 26 K N -0.008 120.306 120.400 -0.142 0.000 2.147 26 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 26 K C 2.444 179.050 176.600 0.009 0.000 1.049 26 K CA 1.710 57.888 56.287 -0.180 0.000 0.936 26 K CB -0.065 32.163 32.500 -0.453 0.000 0.722 26 K HN 0.419 nan 8.250 nan 0.000 0.446 27 T N -0.402 114.136 114.554 -0.026 0.000 2.904 27 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 27 T C 1.877 176.589 174.700 0.020 0.000 1.059 27 T CA 0.677 62.769 62.100 -0.013 0.000 1.137 27 T CB -0.258 68.584 68.868 -0.042 0.000 0.879 27 T HN 0.057 nan 8.240 nan 0.000 0.467 28 L N -0.968 120.279 121.223 0.040 0.000 2.056 28 L HA 0.089 4.429 4.340 -0.000 0.000 0.207 28 L C 2.621 179.498 176.870 0.013 0.000 1.078 28 L CA 1.352 56.193 54.840 0.002 0.000 0.749 28 L CB -0.774 41.268 42.059 -0.029 0.000 0.901 28 L HN 0.165 nan 8.230 nan 0.000 0.433 29 F N 0.925 120.874 119.950 -0.002 0.000 2.069 29 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 29 F C 2.523 178.368 175.800 0.075 0.000 1.113 29 F CA 2.172 60.167 58.000 -0.008 0.000 1.214 29 F CB -0.719 38.152 39.000 -0.215 0.000 0.978 29 F HN 0.199 nan 8.300 nan 0.000 0.474 30 N N 0.163 118.979 118.700 0.193 0.000 2.069 30 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 30 N C 2.091 177.620 175.510 0.031 0.000 1.031 30 N CA 1.712 54.815 53.050 0.089 0.000 0.852 30 N CB -0.764 37.741 38.487 0.030 0.000 1.018 30 N HN 0.217 nan 8.380 nan 0.000 0.423 31 G N 0.477 109.279 108.800 0.003 0.000 2.446 31 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 31 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 31 G C 1.596 176.454 174.900 -0.071 0.000 1.168 31 G CA 0.961 46.024 45.100 -0.062 0.000 0.771 31 G HN 0.388 nan 8.290 nan 0.000 0.551 32 I N 0.042 120.612 120.570 0.000 0.000 2.252 32 I HA -0.091 4.079 4.170 -0.000 0.000 0.245 32 I C 2.584 178.700 176.117 -0.002 0.000 1.102 32 I CA 0.500 61.790 61.300 -0.017 0.000 1.385 32 I CB -0.220 37.780 38.000 0.000 0.000 1.064 32 I HN 0.180 nan 8.210 nan 0.000 0.414 33 L N 0.958 122.253 121.223 0.120 0.000 2.013 33 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 33 L C 2.370 179.223 176.870 -0.028 0.000 1.073 33 L CA 1.932 56.831 54.840 0.098 0.000 0.753 33 L CB -0.467 41.690 42.059 0.163 0.000 0.890 33 L HN 0.130 nan 8.230 nan 0.000 0.432 34 L N -1.210 119.927 121.223 -0.145 0.000 2.012 34 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 34 L C 2.596 179.335 176.870 -0.219 0.000 1.073 34 L CA 1.604 56.201 54.840 -0.406 0.000 0.748 34 L CB -0.695 40.878 42.059 -0.809 0.000 0.891 34 L HN 0.334 nan 8.230 nan 0.000 0.431 35 L N -0.231 120.930 121.223 -0.103 0.000 2.079 35 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 35 L C 2.918 179.848 176.870 0.100 0.000 1.081 35 L CA 1.629 56.492 54.840 0.039 0.000 0.752 35 L CB -0.541 41.492 42.059 -0.044 0.000 0.896 35 L HN 0.448 nan 8.230 nan 0.000 0.433 36 S N -0.920 114.810 115.700 0.050 0.000 2.399 36 S HA -0.235 4.235 4.470 -0.000 0.000 0.231 36 S C 1.823 176.465 174.600 0.070 0.000 1.022 36 S CA 1.104 59.338 58.200 0.058 0.000 0.983 36 S CB -0.179 63.033 63.200 0.019 0.000 0.803 36 S HN 0.513 nan 8.310 nan 0.000 0.480 37 Q N 0.797 120.639 119.800 0.070 0.000 2.123 37 Q HA 0.416 4.756 4.340 -0.000 0.000 0.196 37 Q C 0.541 176.619 176.000 0.131 0.000 0.958 37 Q CA 0.975 56.831 55.803 0.089 0.000 0.841 37 Q CB 0.103 28.885 28.738 0.074 0.000 0.915 37 Q HN 0.711 nan 8.270 nan 0.000 0.455 38 A N 0.984 123.925 122.820 0.202 0.000 2.480 38 A HA 0.224 4.543 4.320 -0.000 0.000 0.289 38 A C -1.879 175.836 177.584 0.218 0.000 1.044 38 A CA -0.755 51.390 52.037 0.181 0.000 0.761 38 A CB 1.242 20.326 19.000 0.140 0.000 1.289 38 A HN 0.013 nan 8.150 nan 0.000 0.401 39 D N 2.826 123.318 120.400 0.153 0.000 2.453 39 D HA 0.303 4.943 4.640 -0.000 0.000 0.223 39 D C 0.133 176.494 176.300 0.102 0.000 1.183 39 D CA 0.340 54.449 54.000 0.181 0.000 0.933 39 D CB -0.044 40.905 40.800 0.248 0.000 1.038 39 D HN 0.690 nan 8.370 nan 0.000 0.513 40 N N 0.767 119.485 118.700 0.030 0.000 3.102 40 N HA 0.495 5.235 4.740 -0.000 0.000 0.299 40 N C 0.451 175.927 175.510 -0.056 0.000 1.482 40 N CA -0.929 52.094 53.050 -0.045 0.000 0.785 40 N CB 1.018 39.419 38.487 -0.143 0.000 1.680 40 N HN 0.049 nan 8.380 nan 0.000 0.594 41 A N 0.103 122.885 122.820 -0.063 0.000 1.897 41 A HA -0.137 4.182 4.320 -0.000 0.000 0.215 41 A C 1.605 179.145 177.584 -0.072 0.000 1.181 41 A CA 1.514 53.516 52.037 -0.059 0.000 0.620 41 A CB -0.746 18.228 19.000 -0.044 0.000 0.821 41 A HN 0.768 nan 8.150 nan 0.000 0.443 42 D N -0.603 119.740 120.400 -0.095 0.000 2.106 42 D HA -0.178 4.462 4.640 -0.000 0.000 0.191 42 D C 1.711 178.027 176.300 0.026 0.000 0.997 42 D CA 1.680 55.642 54.000 -0.064 0.000 0.834 42 D CB -0.505 40.231 40.800 -0.107 0.000 0.956 42 D HN 0.736 nan 8.370 nan 0.000 0.448 43 H N -0.427 118.599 119.070 -0.074 0.000 2.352 43 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 43 H C 2.158 177.388 175.328 -0.163 0.000 1.097 43 H CA 0.520 56.510 56.048 -0.097 0.000 1.311 43 H CB 0.053 29.767 29.762 -0.079 0.000 1.377 43 H HN 0.047 nan 8.280 nan 0.000 0.504 44 L N 1.297 122.473 121.223 -0.079 0.000 2.017 44 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 44 L C 1.588 178.345 176.870 -0.189 0.000 1.073 44 L CA 1.704 56.391 54.840 -0.255 0.000 0.745 44 L CB -0.622 41.246 42.059 -0.319 0.000 0.894 44 L HN 0.214 nan 8.230 nan 0.000 0.432 45 N N -0.950 117.683 118.700 -0.113 0.000 2.069 45 N HA -0.257 4.483 4.740 -0.000 0.000 0.191 45 N C 1.739 177.199 175.510 -0.083 0.000 1.031 45 N CA 1.190 54.186 53.050 -0.089 0.000 0.852 45 N CB -0.089 38.364 38.487 -0.057 0.000 1.018 45 N HN 0.365 nan 8.380 nan 0.000 0.423 46 E N 1.184 121.349 120.200 -0.058 0.000 2.038 46 E HA -0.165 4.184 4.350 -0.000 0.000 0.195 46 E C 1.832 178.380 176.600 -0.087 0.000 1.000 46 E CA 0.804 57.172 56.400 -0.053 0.000 0.803 46 E CB -0.327 29.359 29.700 -0.023 0.000 0.750 46 E HN 0.206 nan 8.360 nan 0.000 0.448 47 L N 0.587 121.736 121.223 -0.122 0.000 2.017 47 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 47 L C 2.373 179.144 176.870 -0.165 0.000 1.073 47 L CA 1.960 56.712 54.840 -0.147 0.000 0.745 47 L CB -0.689 41.245 42.059 -0.207 0.000 0.894 47 L HN 0.044 nan 8.230 nan 0.000 0.432 48 R N -0.067 120.319 120.500 -0.189 0.000 2.091 48 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 48 R C 2.527 178.743 176.300 -0.140 0.000 1.136 48 R CA 2.010 57.999 56.100 -0.185 0.000 0.959 48 R CB -0.579 29.617 30.300 -0.174 0.000 0.856 48 R HN 0.486 nan 8.270 nan 0.000 0.437 49 R N -0.682 119.754 120.500 -0.106 0.000 2.070 49 R HA -0.127 4.212 4.340 -0.000 0.000 0.232 49 R C 2.150 178.400 176.300 -0.083 0.000 1.138 49 R CA 2.064 58.117 56.100 -0.078 0.000 0.936 49 R CB -0.805 29.461 30.300 -0.057 0.000 0.839 49 R HN 0.353 nan 8.270 nan 0.000 0.429 50 C N 0.230 119.479 119.300 -0.084 0.000 2.413 50 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 50 C C 2.690 177.613 174.990 -0.111 0.000 1.265 50 C CA 1.399 60.374 59.018 -0.072 0.000 1.752 50 C CB -0.947 26.756 27.740 -0.063 0.000 1.998 50 C HN 0.640 nan 8.230 nan 0.000 0.489 51 T N 0.406 114.839 114.554 -0.201 0.000 2.701 51 T HA -0.034 4.316 4.350 -0.000 0.000 0.263 51 T C 2.071 176.488 174.700 -0.471 0.000 1.040 51 T CA 1.733 63.568 62.100 -0.441 0.000 1.147 51 T CB -0.747 67.859 68.868 -0.435 0.000 0.865 51 T HN 0.658 nan 8.240 nan 0.000 0.426 52 G N 1.700 110.358 108.800 -0.236 0.000 2.476 52 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 52 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 52 G C 1.501 176.378 174.900 -0.039 0.000 1.164 52 G CA 1.246 46.290 45.100 -0.092 0.000 0.768 52 G HN 0.477 nan 8.290 nan 0.000 0.560 53 K N -0.208 120.168 120.400 -0.040 0.000 2.025 53 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 53 K C 2.282 178.901 176.600 0.032 0.000 1.049 53 K CA 1.638 57.926 56.287 0.002 0.000 0.933 53 K CB -0.380 32.121 32.500 0.002 0.000 0.714 53 K HN 0.420 nan 8.250 nan 0.000 0.438 54 H N 0.002 119.039 119.070 -0.056 0.000 2.319 54 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 54 H C 1.746 177.157 175.328 0.139 0.000 1.092 54 H CA 2.241 58.299 56.048 0.016 0.000 1.302 54 H CB -0.309 29.456 29.762 0.004 0.000 1.373 54 H HN 0.161 nan 8.280 nan 0.000 0.497 55 F N -0.134 119.621 119.950 -0.326 0.000 2.126 55 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 55 F C 2.519 178.214 175.800 -0.174 0.000 1.096 55 F CA 0.948 58.671 58.000 -0.462 0.000 1.255 55 F CB -1.288 37.475 39.000 -0.394 0.000 0.997 55 F HN 0.262 nan 8.300 nan 0.000 0.479 56 L N 0.482 121.771 121.223 0.109 0.000 2.017 56 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 56 L C 1.940 178.833 176.870 0.038 0.000 1.073 56 L CA 1.851 56.743 54.840 0.087 0.000 0.745 56 L CB -1.062 41.039 42.059 0.070 0.000 0.894 56 L HN 0.108 nan 8.230 nan 0.000 0.432 57 N N -1.074 117.626 118.700 -0.000 0.000 2.084 57 N HA -0.227 4.513 4.740 -0.000 0.000 0.190 57 N C 1.733 177.206 175.510 -0.062 0.000 1.030 57 N CA 1.242 54.281 53.050 -0.017 0.000 0.849 57 N CB -0.117 38.376 38.487 0.009 0.000 1.012 57 N HN 0.448 nan 8.380 nan 0.000 0.423 58 E N 1.114 121.234 120.200 -0.133 0.000 2.150 58 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 58 E C 1.818 178.354 176.600 -0.106 0.000 0.985 58 E CA 0.882 57.186 56.400 -0.159 0.000 0.814 58 E CB 0.176 29.768 29.700 -0.180 0.000 0.752 58 E HN 0.388 nan 8.360 nan 0.000 0.466 59 Q N -0.045 119.772 119.800 0.028 0.000 2.124 59 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 59 Q C 2.130 178.212 176.000 0.136 0.000 0.977 59 Q CA 1.377 57.282 55.803 0.170 0.000 0.850 59 Q CB 0.003 28.901 28.738 0.267 0.000 0.901 59 Q HN 0.182 nan 8.270 nan 0.000 0.429 60 Q N 0.251 120.076 119.800 0.043 0.000 2.046 60 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 60 Q C 1.895 177.860 176.000 -0.058 0.000 0.975 60 Q CA 1.028 56.827 55.803 -0.007 0.000 0.836 60 Q CB -0.106 28.626 28.738 -0.009 0.000 0.896 60 Q HN 0.263 nan 8.270 nan 0.000 0.428 61 L N -0.275 120.884 121.223 -0.107 0.000 2.046 61 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 61 L C 1.968 178.718 176.870 -0.200 0.000 1.077 61 L CA 1.724 56.458 54.840 -0.176 0.000 0.747 61 L CB -0.270 41.630 42.059 -0.265 0.000 0.896 61 L HN 0.346 nan 8.230 nan 0.000 0.432 62 M N -1.465 118.017 119.600 -0.195 0.000 2.086 62 M HA -0.278 4.202 4.480 -0.000 0.000 0.261 62 M C 2.283 178.574 176.300 -0.016 0.000 1.067 62 M CA 1.919 57.156 55.300 -0.105 0.000 1.116 62 M CB -0.446 32.208 32.600 0.089 0.000 1.348 62 M HN 0.329 nan 8.290 nan 0.000 0.407 63 Q N -0.135 119.613 119.800 -0.086 0.000 2.170 63 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 63 Q C 2.124 178.066 176.000 -0.096 0.000 0.976 63 Q CA 1.479 57.173 55.803 -0.182 0.000 0.858 63 Q CB -0.303 28.290 28.738 -0.242 0.000 0.907 63 Q HN 0.585 nan 8.270 nan 0.000 0.433 64 A N 0.164 122.942 122.820 -0.070 0.000 2.070 64 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 64 A C 1.831 179.401 177.584 -0.022 0.000 1.159 64 A CA 1.310 53.320 52.037 -0.045 0.000 0.656 64 A CB 0.076 19.051 19.000 -0.043 0.000 0.800 64 A HN 0.173 nan 8.150 nan 0.000 0.453 65 S N -0.774 114.920 115.700 -0.009 0.000 2.602 65 S HA 0.214 4.684 4.470 -0.000 0.000 0.240 65 S C -0.062 174.570 174.600 0.054 0.000 0.992 65 S CA -0.200 58.017 58.200 0.029 0.000 0.971 65 S CB 0.116 63.344 63.200 0.048 0.000 0.855 65 S HN 0.593 nan 8.310 nan 0.000 0.481 66 Q N 0.421 120.234 119.800 0.022 0.000 2.453 66 Q HA -0.251 4.089 4.340 -0.000 0.000 0.294 66 Q C -0.460 175.595 176.000 0.091 0.000 1.295 66 Q CA 0.322 56.133 55.803 0.013 0.000 0.853 66 Q CB -1.911 26.826 28.738 -0.000 0.000 1.193 66 Q HN 0.794 nan 8.270 nan 0.000 0.461 67 Y N -0.440 119.858 120.300 -0.002 0.000 2.881 67 Y HA -0.040 4.510 4.550 -0.000 0.000 0.335 67 Y C 1.446 177.405 175.900 0.098 0.000 1.263 67 Y CA 0.551 58.689 58.100 0.063 0.000 1.572 67 Y CB 0.461 38.976 38.460 0.092 0.000 1.237 67 Y HN 0.372 nan 8.280 nan 0.000 0.568 68 A N 4.439 127.060 122.820 -0.332 0.000 2.015 68 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 68 A C 1.985 179.300 177.584 -0.448 0.000 1.163 68 A CA 1.401 53.257 52.037 -0.301 0.000 0.646 68 A CB -0.816 18.069 19.000 -0.193 0.000 0.806 68 A HN 1.013 nan 8.150 nan 0.000 0.448 69 G N -2.555 105.580 108.800 -1.108 0.000 3.314 69 G HA2 0.153 4.113 3.960 -0.000 0.000 0.238 69 G HA3 0.153 4.113 3.960 -0.000 0.000 0.238 69 G C 0.933 175.786 174.900 -0.079 0.000 1.184 69 G CA 0.434 45.191 45.100 -0.570 0.000 0.806 69 G HN 0.540 nan 8.290 nan 0.000 0.536 70 Y N 1.830 122.089 120.300 -0.069 0.000 2.097 70 Y HA -0.142 4.408 4.550 0.000 0.000 0.282 70 Y C 2.740 178.701 175.900 0.102 0.000 1.152 70 Y CA 2.085 60.283 58.100 0.164 0.000 1.136 70 Y CB -0.135 38.403 38.460 0.129 0.000 0.975 70 Y HN 0.242 nan 8.280 nan 0.000 0.498 71 A N 0.149 123.016 122.820 0.079 0.000 1.883 71 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 71 A C 2.015 179.557 177.584 -0.070 0.000 1.186 71 A CA 2.053 54.077 52.037 -0.022 0.000 0.624 71 A CB -0.816 18.231 19.000 0.078 0.000 0.822 71 A HN 0.517 nan 8.150 nan 0.000 0.444 72 E N -1.012 119.178 120.200 -0.016 0.000 2.110 72 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 72 E C 1.771 178.364 176.600 -0.011 0.000 0.988 72 E CA 1.451 57.846 56.400 -0.009 0.000 0.804 72 E CB -0.495 29.204 29.700 -0.000 0.000 0.745 72 E HN 0.880 nan 8.360 nan 0.000 0.458 73 H N -0.350 118.644 119.070 -0.127 0.000 2.363 73 H HA 0.007 4.563 4.556 0.000 0.000 0.301 73 H C 2.056 177.111 175.328 -0.454 0.000 1.074 73 H CA 1.488 57.410 56.048 -0.211 0.000 1.354 73 H CB 0.257 29.972 29.762 -0.077 0.000 1.397 73 H HN -0.021 nan 8.280 nan 0.000 0.516 74 K N 0.773 120.973 120.400 -0.333 0.000 2.097 74 K HA -0.213 4.106 4.320 -0.000 0.000 0.206 74 K C 2.226 178.746 176.600 -0.132 0.000 1.049 74 K CA 1.719 57.800 56.287 -0.343 0.000 0.933 74 K CB 0.029 32.203 32.500 -0.543 0.000 0.717 74 K HN 0.057 nan 8.250 nan 0.000 0.442 75 K N 0.696 121.045 120.400 -0.085 0.000 2.057 75 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 75 K C 1.777 178.413 176.600 0.060 0.000 1.049 75 K CA 1.578 57.865 56.287 -0.000 0.000 0.931 75 K CB -0.425 32.077 32.500 0.003 0.000 0.714 75 K HN 0.229 nan 8.250 nan 0.000 0.440 76 A N 0.126 122.984 122.820 0.064 0.000 1.902 76 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 76 A C 1.983 179.719 177.584 0.253 0.000 1.181 76 A CA 1.819 53.978 52.037 0.203 0.000 0.623 76 A CB -0.994 18.125 19.000 0.198 0.000 0.818 76 A HN 0.607 nan 8.150 nan 0.000 0.443 77 H N -0.629 118.389 119.070 -0.087 0.000 2.293 77 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 77 H C 1.622 176.922 175.328 -0.047 0.000 1.082 77 H CA 0.952 56.676 56.048 -0.539 0.000 1.308 77 H CB 0.021 29.299 29.762 -0.807 0.000 1.375 77 H HN 0.417 nan 8.280 nan 0.000 0.495 78 D N 0.425 120.920 120.400 0.160 0.000 2.144 78 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 78 D C 1.682 178.082 176.300 0.168 0.000 0.984 78 D CA 0.976 55.072 54.000 0.159 0.000 0.834 78 D CB -0.341 40.517 40.800 0.097 0.000 0.955 78 D HN 0.373 nan 8.370 nan 0.000 0.465 79 D N -0.363 120.140 120.400 0.172 0.000 2.144 79 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 79 D C 1.768 178.175 176.300 0.179 0.000 0.978 79 D CA 0.379 54.491 54.000 0.187 0.000 0.833 79 D CB -0.377 40.549 40.800 0.210 0.000 0.961 79 D HN 0.171 nan 8.370 nan 0.000 0.470 80 F N 1.208 121.122 119.950 -0.061 0.000 2.206 80 F HA -0.094 4.433 4.527 -0.001 0.000 0.298 80 F C 2.051 177.803 175.800 -0.081 0.000 1.090 80 F CA 0.606 58.415 58.000 -0.319 0.000 1.323 80 F CB -0.030 38.365 39.000 -1.008 0.000 1.028 80 F HN -0.152 nan 8.300 nan 0.000 0.492 81 I N 0.023 120.626 120.570 0.055 0.000 2.226 81 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 81 I C 2.445 178.518 176.117 -0.072 0.000 1.100 81 I CA 1.869 63.155 61.300 -0.023 0.000 1.374 81 I CB -1.610 36.468 38.000 0.130 0.000 1.057 81 I HN 0.245 nan 8.210 nan 0.000 0.413 82 H N 1.976 121.002 119.070 -0.074 0.000 2.352 82 H HA -0.145 4.410 4.556 -0.000 0.000 0.299 82 H C 2.070 177.329 175.328 -0.115 0.000 1.097 82 H CA 1.759 57.767 56.048 -0.067 0.000 1.311 82 H CB 0.164 29.911 29.762 -0.025 0.000 1.377 82 H HN 0.003 nan 8.280 nan 0.000 0.504 83 K N 0.412 120.655 120.400 -0.262 0.000 2.063 83 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 83 K C 2.461 178.898 176.600 -0.271 0.000 1.048 83 K CA 1.178 57.274 56.287 -0.318 0.000 0.928 83 K CB -0.570 31.770 32.500 -0.267 0.000 0.713 83 K HN 0.404 nan 8.250 nan 0.000 0.442 84 L N 0.957 121.949 121.223 -0.385 0.000 2.156 84 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 84 L C 1.537 178.317 176.870 -0.151 0.000 1.095 84 L CA 0.902 55.577 54.840 -0.275 0.000 0.770 84 L CB -0.360 41.425 42.059 -0.457 0.000 0.914 84 L HN 0.053 nan 8.230 nan 0.000 0.439 85 D N -0.502 119.795 120.400 -0.173 0.000 2.312 85 D HA -0.081 4.559 4.640 -0.000 0.000 0.211 85 D C 1.501 177.731 176.300 -0.116 0.000 0.964 85 D CA 1.311 55.243 54.000 -0.113 0.000 0.877 85 D CB 0.118 40.876 40.800 -0.069 0.000 0.924 85 D HN 0.351 nan 8.370 nan 0.000 0.515 86 T N -3.167 111.274 114.554 -0.188 0.000 3.355 86 T HA 0.020 4.370 4.350 -0.000 0.000 0.276 86 T C 0.275 174.921 174.700 -0.090 0.000 1.003 86 T CA -0.788 61.205 62.100 -0.177 0.000 0.943 86 T CB -0.687 67.980 68.868 -0.335 0.000 1.158 86 T HN 0.145 nan 8.240 nan 0.000 0.513 87 W N 3.995 125.170 121.300 -0.207 0.000 2.493 87 W HA -0.038 4.623 4.660 0.001 0.000 0.337 87 W C -0.341 176.098 176.519 -0.133 0.000 1.234 87 W CA 0.475 57.717 57.345 -0.173 0.000 1.286 87 W CB 0.597 29.974 29.460 -0.138 0.000 1.188 87 W HN 0.579 nan 8.180 nan 0.000 0.564 88 D N 2.873 122.736 120.400 -0.895 0.000 2.398 88 D HA 0.138 4.778 4.640 -0.000 0.000 0.210 88 D C 1.523 177.247 176.300 -0.959 0.000 1.094 88 D CA 0.408 53.973 54.000 -0.726 0.000 0.839 88 D CB 0.025 40.534 40.800 -0.485 0.000 0.963 88 D HN 0.661 nan 8.370 nan 0.000 0.506 89 G N 0.797 108.492 108.800 -1.842 0.000 2.179 89 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 89 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 89 G C -0.072 174.411 174.900 -0.695 0.000 0.977 89 G CA 0.156 44.627 45.100 -1.048 0.000 0.641 89 G HN 0.498 nan 8.290 nan 0.000 0.533 90 D N 1.006 120.895 120.400 -0.852 0.000 2.470 90 D HA 0.447 5.086 4.640 -0.000 0.000 0.226 90 D C 1.696 178.019 176.300 0.038 0.000 1.196 90 D CA 0.123 53.946 54.000 -0.294 0.000 0.979 90 D CB 0.636 41.306 40.800 -0.216 0.000 1.059 90 D HN 0.066 nan 8.370 nan 0.000 0.515 91 V N 2.991 123.013 119.914 0.180 0.000 2.343 91 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 91 V C 2.425 178.617 176.094 0.164 0.000 1.051 91 V CA 1.840 64.318 62.300 0.297 0.000 1.036 91 V CB -0.597 31.346 31.823 0.200 0.000 0.654 91 V HN 0.532 nan 8.190 nan 0.000 0.451 92 T N -0.651 113.968 114.554 0.109 0.000 2.665 92 T HA -0.303 4.047 4.350 -0.000 0.000 0.268 92 T C 1.710 176.484 174.700 0.124 0.000 1.035 92 T CA 2.440 64.587 62.100 0.077 0.000 1.151 92 T CB -0.446 68.465 68.868 0.071 0.000 0.862 92 T HN 0.629 nan 8.240 nan 0.000 0.438 93 Y N 2.023 122.381 120.300 0.096 0.000 2.097 93 Y HA -0.123 4.427 4.550 -0.001 0.000 0.282 93 Y C 2.547 178.603 175.900 0.260 0.000 1.152 93 Y CA 1.279 59.475 58.100 0.161 0.000 1.136 93 Y CB -0.732 37.811 38.460 0.138 0.000 0.975 93 Y HN 0.179 nan 8.280 nan 0.000 0.498 94 A N 0.491 123.519 122.820 0.347 0.000 1.902 94 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 94 A C 2.216 179.849 177.584 0.082 0.000 1.181 94 A CA 2.028 54.274 52.037 0.348 0.000 0.623 94 A CB -0.637 18.648 19.000 0.475 0.000 0.818 94 A HN 0.559 nan 8.150 nan 0.000 0.443 95 K N -0.521 119.834 120.400 -0.075 0.000 2.063 95 K HA -0.178 4.141 4.320 -0.000 0.000 0.208 95 K C 1.874 178.454 176.600 -0.035 0.000 1.048 95 K CA 1.785 57.886 56.287 -0.309 0.000 0.928 95 K CB -0.288 31.923 32.500 -0.481 0.000 0.713 95 K HN 0.513 nan 8.250 nan 0.000 0.442 96 N N -0.110 118.575 118.700 -0.026 0.000 2.106 96 N HA -0.169 4.570 4.740 -0.000 0.000 0.188 96 N C 1.277 176.742 175.510 -0.075 0.000 1.029 96 N CA 1.103 54.147 53.050 -0.010 0.000 0.848 96 N CB -0.218 38.258 38.487 -0.019 0.000 1.007 96 N HN 0.285 nan 8.380 nan 0.000 0.423 97 W N 1.062 122.152 121.300 -0.350 0.000 2.335 97 W HA -0.122 4.538 4.660 -0.001 0.000 0.311 97 W C 1.991 178.323 176.519 -0.311 0.000 1.213 97 W CA 0.967 58.067 57.345 -0.409 0.000 1.274 97 W CB -0.492 28.590 29.460 -0.629 0.000 1.148 97 W HN 0.093 nan 8.180 nan 0.000 0.498 98 L N 0.162 121.333 121.223 -0.086 0.000 1.994 98 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 98 L C 2.345 179.025 176.870 -0.316 0.000 1.071 98 L CA 2.169 56.869 54.840 -0.233 0.000 0.745 98 L CB -1.389 40.520 42.059 -0.249 0.000 0.892 98 L HN -0.045 nan 8.230 nan 0.000 0.431 99 V N 0.285 120.099 119.914 -0.167 0.000 2.252 99 V HA -0.378 3.742 4.120 -0.000 0.000 0.249 99 V C 2.425 178.398 176.094 -0.203 0.000 1.056 99 V CA 2.278 64.574 62.300 -0.006 0.000 1.022 99 V CB -1.042 30.892 31.823 0.184 0.000 0.641 99 V HN 0.682 nan 8.190 nan 0.000 0.445 100 N N -0.550 118.036 118.700 -0.190 0.000 2.120 100 N HA -0.239 4.501 4.740 -0.000 0.000 0.188 100 N C 1.884 177.144 175.510 -0.416 0.000 1.024 100 N CA 1.865 54.804 53.050 -0.185 0.000 0.852 100 N CB -0.263 38.157 38.487 -0.113 0.000 1.003 100 N HN 0.670 nan 8.380 nan 0.000 0.424 101 H N -0.093 118.539 119.070 -0.729 0.000 2.321 101 H HA 0.008 4.564 4.556 -0.000 0.000 0.300 101 H C 1.865 176.897 175.328 -0.495 0.000 1.087 101 H CA 2.138 57.708 56.048 -0.795 0.000 1.319 101 H CB -0.247 28.734 29.762 -1.302 0.000 1.379 101 H HN 0.285 nan 8.280 nan 0.000 0.501 102 I N 0.207 120.507 120.570 -0.450 0.000 2.142 102 I HA -0.244 3.926 4.170 -0.000 0.000 0.240 102 I C 2.188 177.813 176.117 -0.819 0.000 1.078 102 I CA 1.584 62.618 61.300 -0.442 0.000 1.343 102 I CB -0.255 37.602 38.000 -0.238 0.000 1.046 102 I HN 0.219 nan 8.210 nan 0.000 0.405 103 K N -0.098 119.713 120.400 -0.981 0.000 2.432 103 K HA -0.064 4.256 4.320 -0.000 0.000 0.196 103 K C 1.864 178.009 176.600 -0.758 0.000 1.038 103 K CA 1.598 57.019 56.287 -1.443 0.000 0.986 103 K CB 0.012 31.512 32.500 -1.666 0.000 0.782 103 K HN 0.551 nan 8.250 nan 0.000 0.485 104 T N -2.220 112.049 114.554 -0.475 0.000 3.085 104 T HA 0.118 4.468 4.350 -0.000 0.000 0.241 104 T C 1.732 176.272 174.700 -0.267 0.000 0.988 104 T CA -0.202 61.770 62.100 -0.214 0.000 1.117 104 T CB 0.134 68.953 68.868 -0.083 0.000 0.978 104 T HN -0.160 nan 8.240 nan 0.000 0.454 105 I N 2.162 122.445 120.570 -0.478 0.000 2.512 105 I HA 0.142 4.312 4.170 -0.000 0.000 0.247 105 I C 2.047 177.862 176.117 -0.503 0.000 1.094 105 I CA 0.906 61.867 61.300 -0.565 0.000 1.427 105 I CB -1.107 36.346 38.000 -0.912 0.000 1.149 105 I HN 0.170 nan 8.210 nan 0.000 0.438 106 D N 1.213 121.277 120.400 -0.560 0.000 2.117 106 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 106 D C 2.308 178.261 176.300 -0.579 0.000 0.987 106 D CA 1.262 54.993 54.000 -0.449 0.000 0.829 106 D CB -0.443 40.346 40.800 -0.019 0.000 0.961 106 D HN 0.280 nan 8.370 nan 0.000 0.460 107 F N 1.081 120.779 119.950 -0.419 0.000 2.236 107 F HA -0.179 4.348 4.527 0.000 0.000 0.302 107 F C 2.243 177.926 175.800 -0.195 0.000 1.073 107 F CA 0.516 58.361 58.000 -0.258 0.000 1.336 107 F CB 0.020 38.928 39.000 -0.154 0.000 1.040 107 F HN -0.047 nan 8.300 nan 0.000 0.507 108 K N -0.069 120.331 120.400 0.000 0.000 2.209 108 K HA -0.203 4.117 4.320 -0.000 0.000 0.204 108 K C 1.463 178.182 176.600 0.198 0.000 1.048 108 K CA 1.535 57.885 56.287 0.105 0.000 0.940 108 K CB -0.336 32.250 32.500 0.144 0.000 0.729 108 K HN 0.478 nan 8.250 nan 0.000 0.451 109 Y N 0.137 120.529 120.300 0.152 0.000 2.511 109 Y HA 0.203 4.753 4.550 0.000 0.000 0.279 109 Y C 0.031 175.967 175.900 0.059 0.000 1.157 109 Y CA -0.691 57.355 58.100 -0.090 0.000 1.300 109 Y CB -0.710 37.406 38.460 -0.573 0.000 1.052 109 Y HN -0.257 nan 8.280 nan 0.000 0.529 110 R N 1.428 122.122 120.500 0.323 0.000 2.502 110 R HA 0.214 4.554 4.340 -0.000 0.000 0.292 110 R C 1.275 177.756 176.300 0.301 0.000 0.998 110 R CA 1.106 57.458 56.100 0.420 0.000 1.056 110 R CB -0.218 30.207 30.300 0.207 0.000 0.939 110 R HN 0.761 nan 8.270 nan 0.000 0.411 111 G N 2.666 111.668 108.800 0.336 0.000 2.176 111 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.253 111 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.253 111 G C 0.675 175.698 174.900 0.205 0.000 0.979 111 G CA 0.472 45.690 45.100 0.198 0.000 0.641 111 G HN 0.616 nan 8.290 nan 0.000 0.530 112 K N -0.306 120.240 120.400 0.243 0.000 2.373 112 K HA 0.472 4.792 4.320 -0.000 0.000 0.200 112 K C 1.158 177.855 176.600 0.162 0.000 1.054 112 K CA 0.679 57.099 56.287 0.221 0.000 1.065 112 K CB 0.725 33.430 32.500 0.341 0.000 0.886 112 K HN 0.726 nan 8.250 nan 0.000 0.546 113 I N 0.000 120.633 120.570 0.106 0.000 2.984 113 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 113 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 113 I CB 0.000 37.799 38.000 -0.336 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494