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_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 0.000 174.761 174.900 -0.232 0.000 0.946 1 G CA 0.000 44.946 45.100 -0.256 0.000 0.502 2 F N 1.305 121.236 119.950 -0.033 0.000 2.418 2 F HA 0.457 4.985 4.527 0.001 0.000 0.341 2 F C -1.223 174.580 175.800 0.005 0.000 1.120 2 F CA -1.579 56.399 58.000 -0.036 0.000 1.232 2 F CB 0.342 39.308 39.000 -0.056 0.000 1.175 2 F HN 0.102 nan 8.300 nan 0.000 0.569 3 P HA 0.151 nan 4.420 nan 0.000 0.271 3 P C -0.597 176.829 177.300 0.210 0.000 1.216 3 P CA -0.105 63.088 63.100 0.156 0.000 0.771 3 P CB 0.525 32.287 31.700 0.103 0.000 0.864 4 I N 4.675 125.366 120.570 0.200 0.000 2.301 4 I HA 0.200 4.370 4.170 -0.000 0.000 0.292 4 I C -1.887 174.376 176.117 0.244 0.000 1.046 4 I CA -2.666 58.796 61.300 0.269 0.000 1.282 4 I CB 0.021 38.165 38.000 0.240 0.000 1.409 4 I HN 0.176 nan 8.210 nan 0.000 0.484 5 P HA 0.111 nan 4.420 nan 0.000 0.265 5 P C -0.720 176.697 177.300 0.195 0.000 1.187 5 P CA 0.198 63.383 63.100 0.143 0.000 0.766 5 P CB 0.630 32.331 31.700 0.002 0.000 0.820 6 D N 1.425 121.901 120.400 0.128 0.000 2.736 6 D HA 0.295 4.935 4.640 -0.000 0.000 0.243 6 D C -2.109 174.240 176.300 0.082 0.000 1.304 6 D CA -1.433 52.644 54.000 0.129 0.000 0.934 6 D CB 0.614 41.483 40.800 0.116 0.000 1.382 6 D HN 0.238 nan 8.370 nan 0.000 0.571 7 P HA 0.043 nan 4.420 nan 0.000 0.270 7 P C -0.865 176.527 177.300 0.154 0.000 1.223 7 P CA -0.218 62.952 63.100 0.116 0.000 0.785 7 P CB 0.395 32.146 31.700 0.085 0.000 0.923 8 Y N 1.219 121.571 120.300 0.086 0.000 2.530 8 Y HA 0.269 4.819 4.550 -0.000 0.000 0.340 8 Y C -0.292 175.720 175.900 0.187 0.000 1.247 8 Y CA -0.013 58.176 58.100 0.148 0.000 1.727 8 Y CB -0.394 38.149 38.460 0.138 0.000 1.613 8 Y HN 0.308 nan 8.280 nan 0.000 0.464 9 C N 3.198 122.431 119.300 -0.111 0.000 2.994 9 C HA 0.243 4.703 4.460 -0.000 0.000 0.304 9 C C -0.559 174.047 174.990 -0.640 0.000 1.273 9 C CA -1.729 57.183 59.018 -0.177 0.000 1.537 9 C CB 0.322 28.029 27.740 -0.056 0.000 2.001 9 C HN 0.927 nan 8.230 nan 0.000 0.471 10 W N 2.760 123.439 121.300 -1.035 0.000 2.170 10 W HA 0.429 5.089 4.660 0.000 0.000 0.342 10 W C -0.108 176.072 176.519 -0.565 0.000 1.294 10 W CA 1.080 57.658 57.345 -1.277 0.000 1.246 10 W CB 0.522 29.481 29.460 -0.835 0.000 1.156 10 W HN 0.880 nan 8.180 nan 0.000 0.572 11 D N 2.872 122.751 120.400 -0.869 0.000 2.559 11 D HA 0.167 4.807 4.640 -0.000 0.000 0.250 11 D C 0.615 176.203 176.300 -1.187 0.000 1.135 11 D CA -0.541 53.093 54.000 -0.610 0.000 0.955 11 D CB 0.531 41.152 40.800 -0.298 0.000 1.442 11 D HN 0.467 nan 8.370 nan 0.000 0.471 12 I N -1.465 118.692 120.570 -0.687 0.000 3.176 12 I HA -0.035 4.135 4.170 -0.000 0.000 0.275 12 I C 1.303 177.142 176.117 -0.462 0.000 1.298 12 I CA 0.878 61.825 61.300 -0.587 0.000 1.445 12 I CB -0.372 37.521 38.000 -0.177 0.000 1.075 12 I HN 0.339 nan 8.210 nan 0.000 0.482 13 S N 0.768 116.201 115.700 -0.444 0.000 2.507 13 S HA -0.006 4.464 4.470 -0.000 0.000 0.235 13 S C 1.359 175.678 174.600 -0.469 0.000 0.988 13 S CA 0.575 58.532 58.200 -0.406 0.000 0.944 13 S CB -0.913 62.017 63.200 -0.450 0.000 0.762 13 S HN 0.584 nan 8.310 nan 0.000 0.526 14 F N 1.545 121.198 119.950 -0.495 0.000 2.765 14 F HA 0.392 4.919 4.527 -0.000 0.000 0.302 14 F C 1.357 177.197 175.800 0.067 0.000 1.111 14 F CA -0.649 57.172 58.000 -0.299 0.000 1.359 14 F CB 0.040 38.668 39.000 -0.619 0.000 1.097 14 F HN -0.079 nan 8.300 nan 0.000 0.577 15 R N 0.491 120.991 120.500 -0.001 0.000 2.570 15 R HA 0.028 4.368 4.340 -0.000 0.000 0.277 15 R C 1.513 177.748 176.300 -0.109 0.000 1.039 15 R CA 0.863 56.946 56.100 -0.028 0.000 1.065 15 R CB 0.569 30.561 30.300 -0.512 0.000 0.964 15 R HN 0.204 nan 8.270 nan 0.000 0.428 16 T N -0.434 114.167 114.554 0.079 0.000 3.014 16 T HA 0.074 4.424 4.350 -0.000 0.000 0.250 16 T C 0.608 175.398 174.700 0.152 0.000 1.060 16 T CA -0.081 62.157 62.100 0.230 0.000 1.040 16 T CB 0.147 69.379 68.868 0.606 0.000 0.971 16 T HN 0.654 nan 8.240 nan 0.000 0.497 17 F N -0.763 119.254 119.950 0.111 0.000 2.699 17 F HA -0.146 4.381 4.527 -0.000 0.000 0.343 17 F C -0.530 175.171 175.800 -0.166 0.000 0.633 17 F CA -0.193 57.769 58.000 -0.063 0.000 1.365 17 F CB -2.558 36.329 39.000 -0.188 0.000 1.795 17 F HN 0.330 nan 8.300 nan 0.000 0.304 18 Y N 0.629 121.042 120.300 0.188 0.000 2.434 18 Y HA 0.376 4.926 4.550 -0.000 0.000 0.341 18 Y C 1.623 177.564 175.900 0.068 0.000 0.965 18 Y CA -0.220 57.959 58.100 0.131 0.000 1.205 18 Y CB 0.957 39.497 38.460 0.135 0.000 1.121 18 Y HN 0.190 nan 8.280 nan 0.000 0.507 19 T N 0.008 114.650 114.554 0.147 0.000 2.759 19 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 19 T C 1.879 176.592 174.700 0.021 0.000 1.042 19 T CA 1.387 63.520 62.100 0.056 0.000 1.140 19 T CB -0.020 68.867 68.868 0.031 0.000 0.864 19 T HN 0.659 nan 8.240 nan 0.000 0.455 20 I N 1.093 121.696 120.570 0.055 0.000 2.252 20 I HA -0.055 4.115 4.170 -0.000 0.000 0.245 20 I C 2.284 178.399 176.117 -0.003 0.000 1.102 20 I CA 1.343 62.654 61.300 0.019 0.000 1.385 20 I CB -0.573 37.449 38.000 0.036 0.000 1.064 20 I HN 0.332 nan 8.210 nan 0.000 0.414 21 I N 1.009 121.602 120.570 0.038 0.000 2.142 21 I HA -0.321 3.849 4.170 -0.000 0.000 0.240 21 I C 2.174 178.130 176.117 -0.269 0.000 1.078 21 I CA 1.593 62.867 61.300 -0.044 0.000 1.343 21 I CB -0.713 37.348 38.000 0.101 0.000 1.046 21 I HN 0.205 nan 8.210 nan 0.000 0.405 22 D N 1.032 121.378 120.400 -0.089 0.000 2.133 22 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 22 D C 1.753 177.823 176.300 -0.383 0.000 0.997 22 D CA 1.408 55.339 54.000 -0.116 0.000 0.840 22 D CB -0.446 40.341 40.800 -0.021 0.000 0.947 22 D HN 0.325 nan 8.370 nan 0.000 0.452 23 D N 0.603 120.827 120.400 -0.294 0.000 2.117 23 D HA -0.100 4.539 4.640 -0.000 0.000 0.198 23 D C 1.964 178.125 176.300 -0.231 0.000 0.982 23 D CA 0.675 54.498 54.000 -0.295 0.000 0.828 23 D CB -0.233 40.453 40.800 -0.189 0.000 0.967 23 D HN 0.389 nan 8.370 nan 0.000 0.464 24 E N -0.331 119.756 120.200 -0.188 0.000 2.110 24 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 24 E C 1.936 178.434 176.600 -0.169 0.000 0.988 24 E CA 0.667 56.979 56.400 -0.147 0.000 0.804 24 E CB -0.139 29.529 29.700 -0.053 0.000 0.745 24 E HN 0.560 nan 8.360 nan 0.000 0.458 25 H N 0.540 119.466 119.070 -0.240 0.000 2.387 25 H HA -0.066 4.491 4.556 0.000 0.000 0.299 25 H C 1.959 177.311 175.328 0.041 0.000 1.090 25 H CA 0.948 56.947 56.048 -0.082 0.000 1.332 25 H CB 0.153 30.025 29.762 0.183 0.000 1.386 25 H HN -0.011 nan 8.280 nan 0.000 0.516 26 K N 0.027 120.361 120.400 -0.110 0.000 2.152 26 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 26 K C 2.413 179.031 176.600 0.030 0.000 1.048 26 K CA 1.749 57.959 56.287 -0.129 0.000 0.933 26 K CB -0.091 32.168 32.500 -0.402 0.000 0.721 26 K HN 0.435 nan 8.250 nan 0.000 0.447 27 T N -0.416 114.132 114.554 -0.010 0.000 2.904 27 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 27 T C 1.877 176.594 174.700 0.029 0.000 1.059 27 T CA 0.653 62.752 62.100 -0.003 0.000 1.137 27 T CB -0.254 68.595 68.868 -0.031 0.000 0.879 27 T HN 0.056 nan 8.240 nan 0.000 0.467 28 L N -0.962 120.289 121.223 0.048 0.000 2.056 28 L HA 0.085 4.425 4.340 -0.000 0.000 0.207 28 L C 2.620 179.493 176.870 0.006 0.000 1.078 28 L CA 1.357 56.199 54.840 0.004 0.000 0.749 28 L CB -0.831 41.217 42.059 -0.019 0.000 0.901 28 L HN 0.170 nan 8.230 nan 0.000 0.433 29 F N 1.002 120.960 119.950 0.012 0.000 2.069 29 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 29 F C 2.526 178.380 175.800 0.089 0.000 1.113 29 F CA 2.203 60.210 58.000 0.011 0.000 1.214 29 F CB -0.691 38.196 39.000 -0.189 0.000 0.978 29 F HN 0.197 nan 8.300 nan 0.000 0.474 30 N N 0.100 118.918 118.700 0.195 0.000 2.104 30 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 30 N C 2.062 177.588 175.510 0.027 0.000 1.024 30 N CA 1.585 54.689 53.050 0.091 0.000 0.853 30 N CB -0.660 37.848 38.487 0.035 0.000 1.008 30 N HN 0.225 nan 8.380 nan 0.000 0.424 31 G N 0.520 109.324 108.800 0.005 0.000 2.421 31 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 31 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 31 G C 1.570 176.429 174.900 -0.067 0.000 1.171 31 G CA 0.916 45.980 45.100 -0.060 0.000 0.775 31 G HN 0.374 nan 8.290 nan 0.000 0.543 32 I N 0.157 120.727 120.570 -0.000 0.000 2.226 32 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 32 I C 2.601 178.716 176.117 -0.003 0.000 1.100 32 I CA 0.588 61.877 61.300 -0.019 0.000 1.374 32 I CB -0.233 37.760 38.000 -0.011 0.000 1.057 32 I HN 0.186 nan 8.210 nan 0.000 0.413 33 L N 0.942 122.230 121.223 0.108 0.000 2.013 33 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 33 L C 2.367 179.224 176.870 -0.022 0.000 1.073 33 L CA 1.943 56.840 54.840 0.095 0.000 0.753 33 L CB -0.480 41.672 42.059 0.155 0.000 0.890 33 L HN 0.133 nan 8.230 nan 0.000 0.432 34 L N -1.213 119.926 121.223 -0.139 0.000 2.012 34 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 34 L C 2.595 179.352 176.870 -0.189 0.000 1.073 34 L CA 1.556 56.156 54.840 -0.401 0.000 0.748 34 L CB -0.662 40.893 42.059 -0.840 0.000 0.891 34 L HN 0.341 nan 8.230 nan 0.000 0.431 35 L N -0.298 120.880 121.223 -0.075 0.000 2.079 35 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 35 L C 2.927 179.868 176.870 0.119 0.000 1.081 35 L CA 1.566 56.446 54.840 0.066 0.000 0.752 35 L CB -0.515 41.527 42.059 -0.027 0.000 0.896 35 L HN 0.434 nan 8.230 nan 0.000 0.433 36 S N -0.718 115.021 115.700 0.065 0.000 2.399 36 S HA -0.246 4.223 4.470 -0.000 0.000 0.231 36 S C 1.834 176.483 174.600 0.081 0.000 1.022 36 S CA 1.205 59.445 58.200 0.068 0.000 0.983 36 S CB -0.215 63.003 63.200 0.030 0.000 0.803 36 S HN 0.518 nan 8.310 nan 0.000 0.480 37 Q N 0.898 120.749 119.800 0.085 0.000 2.096 37 Q HA 0.405 4.745 4.340 -0.000 0.000 0.197 37 Q C 0.594 176.679 176.000 0.140 0.000 0.964 37 Q CA 0.996 56.861 55.803 0.103 0.000 0.838 37 Q CB 0.028 28.821 28.738 0.092 0.000 0.906 37 Q HN 0.708 nan 8.270 nan 0.000 0.444 38 A N 1.033 123.982 122.820 0.215 0.000 2.480 38 A HA 0.212 4.532 4.320 -0.000 0.000 0.289 38 A C -1.809 175.891 177.584 0.194 0.000 1.044 38 A CA -0.751 51.384 52.037 0.165 0.000 0.761 38 A CB 1.209 20.262 19.000 0.087 0.000 1.289 38 A HN 0.008 nan 8.150 nan 0.000 0.401 39 D N 2.928 123.412 120.400 0.140 0.000 2.470 39 D HA 0.226 4.866 4.640 -0.000 0.000 0.226 39 D C 0.181 176.534 176.300 0.090 0.000 1.196 39 D CA 0.421 54.524 54.000 0.173 0.000 0.979 39 D CB -0.128 40.812 40.800 0.233 0.000 1.059 39 D HN 0.687 nan 8.370 nan 0.000 0.515 40 N N 0.533 119.238 118.700 0.009 0.000 2.761 40 N HA 0.491 5.231 4.740 -0.000 0.000 0.283 40 N C 0.539 176.012 175.510 -0.061 0.000 1.377 40 N CA -0.916 52.099 53.050 -0.059 0.000 0.791 40 N CB 1.044 39.434 38.487 -0.162 0.000 1.540 40 N HN 0.024 nan 8.380 nan 0.000 0.539 41 A N 0.154 122.935 122.820 -0.065 0.000 1.898 41 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 41 A C 1.604 179.148 177.584 -0.067 0.000 1.181 41 A CA 1.534 53.536 52.037 -0.059 0.000 0.620 41 A CB -0.736 18.237 19.000 -0.044 0.000 0.819 41 A HN 0.770 nan 8.150 nan 0.000 0.442 42 D N -0.701 119.651 120.400 -0.081 0.000 2.092 42 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 42 D C 1.718 178.043 176.300 0.043 0.000 0.994 42 D CA 1.612 55.587 54.000 -0.041 0.000 0.828 42 D CB -0.480 40.283 40.800 -0.063 0.000 0.963 42 D HN 0.740 nan 8.370 nan 0.000 0.450 43 H N -0.342 118.683 119.070 -0.076 0.000 2.353 43 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 43 H C 2.177 177.405 175.328 -0.166 0.000 1.090 43 H CA 0.449 56.438 56.048 -0.098 0.000 1.327 43 H CB 0.073 29.788 29.762 -0.078 0.000 1.383 43 H HN 0.039 nan 8.280 nan 0.000 0.508 44 L N 1.341 122.511 121.223 -0.088 0.000 2.017 44 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 44 L C 1.574 178.327 176.870 -0.195 0.000 1.073 44 L CA 1.700 56.383 54.840 -0.262 0.000 0.745 44 L CB -0.605 41.258 42.059 -0.327 0.000 0.894 44 L HN 0.207 nan 8.230 nan 0.000 0.432 45 N N -0.908 117.721 118.700 -0.117 0.000 2.069 45 N HA -0.256 4.484 4.740 -0.000 0.000 0.191 45 N C 1.746 177.203 175.510 -0.088 0.000 1.031 45 N CA 1.195 54.189 53.050 -0.093 0.000 0.852 45 N CB -0.102 38.349 38.487 -0.060 0.000 1.018 45 N HN 0.372 nan 8.380 nan 0.000 0.423 46 E N 1.113 121.275 120.200 -0.063 0.000 2.058 46 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 46 E C 1.814 178.360 176.600 -0.090 0.000 0.997 46 E CA 0.757 57.122 56.400 -0.058 0.000 0.801 46 E CB -0.231 29.450 29.700 -0.032 0.000 0.746 46 E HN 0.218 nan 8.360 nan 0.000 0.450 47 L N 0.394 121.541 121.223 -0.127 0.000 2.027 47 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 47 L C 2.344 179.111 176.870 -0.172 0.000 1.074 47 L CA 1.773 56.523 54.840 -0.151 0.000 0.745 47 L CB -0.608 41.327 42.059 -0.207 0.000 0.898 47 L HN 0.019 nan 8.230 nan 0.000 0.433 48 R N 0.026 120.408 120.500 -0.197 0.000 2.091 48 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 48 R C 2.526 178.736 176.300 -0.151 0.000 1.136 48 R CA 2.053 58.035 56.100 -0.196 0.000 0.959 48 R CB -0.598 29.593 30.300 -0.182 0.000 0.856 48 R HN 0.466 nan 8.270 nan 0.000 0.437 49 R N -0.688 119.743 120.500 -0.114 0.000 2.070 49 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 49 R C 2.179 178.427 176.300 -0.087 0.000 1.138 49 R CA 2.105 58.154 56.100 -0.084 0.000 0.936 49 R CB -0.812 29.452 30.300 -0.061 0.000 0.839 49 R HN 0.360 nan 8.270 nan 0.000 0.429 50 C N 0.171 119.420 119.300 -0.086 0.000 2.413 50 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 50 C C 2.668 177.595 174.990 -0.106 0.000 1.265 50 C CA 1.367 60.343 59.018 -0.069 0.000 1.752 50 C CB -0.932 26.774 27.740 -0.057 0.000 1.998 50 C HN 0.642 nan 8.230 nan 0.000 0.489 51 T N 0.352 114.783 114.554 -0.204 0.000 2.732 51 T HA -0.011 4.339 4.350 -0.000 0.000 0.261 51 T C 2.094 176.507 174.700 -0.478 0.000 1.040 51 T CA 1.664 63.492 62.100 -0.454 0.000 1.145 51 T CB -0.739 67.845 68.868 -0.474 0.000 0.866 51 T HN 0.640 nan 8.240 nan 0.000 0.427 52 G N 1.821 110.469 108.800 -0.254 0.000 2.476 52 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 52 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 52 G C 1.506 176.372 174.900 -0.057 0.000 1.164 52 G CA 1.264 46.296 45.100 -0.112 0.000 0.768 52 G HN 0.474 nan 8.290 nan 0.000 0.560 53 K N -0.165 120.204 120.400 -0.052 0.000 2.001 53 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 53 K C 2.283 178.895 176.600 0.021 0.000 1.048 53 K CA 1.628 57.912 56.287 -0.005 0.000 0.932 53 K CB -0.420 32.080 32.500 -0.000 0.000 0.715 53 K HN 0.406 nan 8.250 nan 0.000 0.437 54 H N 0.158 119.204 119.070 -0.040 0.000 2.319 54 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 54 H C 1.763 177.188 175.328 0.162 0.000 1.092 54 H CA 2.347 58.420 56.048 0.042 0.000 1.302 54 H CB -0.365 29.425 29.762 0.048 0.000 1.373 54 H HN 0.175 nan 8.280 nan 0.000 0.497 55 F N -0.187 119.543 119.950 -0.366 0.000 2.126 55 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 55 F C 2.542 178.226 175.800 -0.193 0.000 1.096 55 F CA 0.982 58.694 58.000 -0.481 0.000 1.255 55 F CB -1.297 37.442 39.000 -0.436 0.000 0.997 55 F HN 0.271 nan 8.300 nan 0.000 0.479 56 L N 0.471 121.745 121.223 0.087 0.000 2.027 56 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 56 L C 1.926 178.813 176.870 0.029 0.000 1.074 56 L CA 1.787 56.673 54.840 0.077 0.000 0.745 56 L CB -1.039 41.058 42.059 0.064 0.000 0.898 56 L HN 0.088 nan 8.230 nan 0.000 0.433 57 N N -0.923 117.770 118.700 -0.011 0.000 2.104 57 N HA -0.242 4.498 4.740 -0.000 0.000 0.190 57 N C 1.729 177.200 175.510 -0.066 0.000 1.024 57 N CA 1.351 54.386 53.050 -0.024 0.000 0.853 57 N CB -0.119 38.370 38.487 0.003 0.000 1.008 57 N HN 0.462 nan 8.380 nan 0.000 0.424 58 E N 1.051 121.170 120.200 -0.135 0.000 2.106 58 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 58 E C 1.845 178.383 176.600 -0.103 0.000 0.984 58 E CA 0.850 57.160 56.400 -0.151 0.000 0.806 58 E CB 0.181 29.794 29.700 -0.145 0.000 0.750 58 E HN 0.383 nan 8.360 nan 0.000 0.458 59 Q N -0.026 119.788 119.800 0.024 0.000 2.124 59 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 59 Q C 2.142 178.219 176.000 0.128 0.000 0.977 59 Q CA 1.431 57.335 55.803 0.168 0.000 0.850 59 Q CB -0.010 28.898 28.738 0.282 0.000 0.901 59 Q HN 0.163 nan 8.270 nan 0.000 0.429 60 Q N 0.322 120.144 119.800 0.037 0.000 2.050 60 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 60 Q C 1.892 177.854 176.000 -0.064 0.000 0.980 60 Q CA 1.099 56.894 55.803 -0.012 0.000 0.840 60 Q CB -0.164 28.566 28.738 -0.014 0.000 0.898 60 Q HN 0.278 nan 8.270 nan 0.000 0.424 61 L N -0.376 120.779 121.223 -0.113 0.000 2.083 61 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 61 L C 1.964 178.710 176.870 -0.207 0.000 1.083 61 L CA 1.693 56.423 54.840 -0.184 0.000 0.752 61 L CB -0.246 41.646 42.059 -0.278 0.000 0.899 61 L HN 0.344 nan 8.230 nan 0.000 0.433 62 M N -1.474 118.006 119.600 -0.200 0.000 2.086 62 M HA -0.264 4.215 4.480 -0.000 0.000 0.261 62 M C 2.282 178.575 176.300 -0.012 0.000 1.067 62 M CA 1.891 57.124 55.300 -0.111 0.000 1.116 62 M CB -0.416 32.222 32.600 0.065 0.000 1.348 62 M HN 0.335 nan 8.290 nan 0.000 0.407 63 Q N -0.595 119.158 119.800 -0.078 0.000 2.170 63 Q HA -0.113 4.227 4.340 -0.000 0.000 0.203 63 Q C 2.082 178.027 176.000 -0.092 0.000 0.976 63 Q CA 1.488 57.189 55.803 -0.169 0.000 0.858 63 Q CB -0.160 28.430 28.738 -0.248 0.000 0.907 63 Q HN 0.424 nan 8.270 nan 0.000 0.433 64 S N 0.279 115.936 115.700 -0.071 0.000 2.442 64 S HA -0.061 4.409 4.470 -0.000 0.000 0.236 64 S C 1.474 176.060 174.600 -0.024 0.000 1.007 64 S CA 0.945 59.117 58.200 -0.047 0.000 0.965 64 S CB 0.069 63.242 63.200 -0.046 0.000 0.773 64 S HN 0.201 nan 8.310 nan 0.000 0.504 65 S N 0.336 116.029 115.700 -0.011 0.000 2.593 65 S HA 0.215 4.685 4.470 -0.000 0.000 0.236 65 S C -0.051 174.579 174.600 0.051 0.000 0.991 65 S CA -0.339 57.877 58.200 0.026 0.000 0.963 65 S CB 0.277 63.504 63.200 0.044 0.000 0.865 65 S HN 0.448 nan 8.310 nan 0.000 0.488 66 Q N 0.387 120.201 119.800 0.023 0.000 2.453 66 Q HA -0.247 4.093 4.340 -0.000 0.000 0.294 66 Q C -0.480 175.580 176.000 0.099 0.000 1.295 66 Q CA 0.309 56.124 55.803 0.019 0.000 0.853 66 Q CB -1.921 26.820 28.738 0.006 0.000 1.193 66 Q HN 0.793 nan 8.270 nan 0.000 0.461 67 Y N -0.423 119.878 120.300 0.002 0.000 2.881 67 Y HA -0.021 4.529 4.550 -0.000 0.000 0.335 67 Y C 1.428 177.387 175.900 0.098 0.000 1.263 67 Y CA 0.605 58.743 58.100 0.063 0.000 1.572 67 Y CB 0.482 38.993 38.460 0.084 0.000 1.237 67 Y HN 0.362 nan 8.280 nan 0.000 0.568 68 A N 4.395 127.031 122.820 -0.307 0.000 2.067 68 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 68 A C 1.980 179.308 177.584 -0.427 0.000 1.158 68 A CA 1.370 53.236 52.037 -0.286 0.000 0.661 68 A CB -0.799 18.091 19.000 -0.184 0.000 0.801 68 A HN 1.016 nan 8.150 nan 0.000 0.452 69 G N -2.586 105.580 108.800 -1.057 0.000 3.233 69 G HA2 0.142 4.102 3.960 -0.000 0.000 0.227 69 G HA3 0.142 4.102 3.960 -0.000 0.000 0.227 69 G C 0.957 175.808 174.900 -0.081 0.000 1.175 69 G CA 0.449 45.192 45.100 -0.594 0.000 0.781 69 G HN 0.541 nan 8.290 nan 0.000 0.542 70 Y N 1.857 122.125 120.300 -0.054 0.000 2.097 70 Y HA -0.139 4.411 4.550 0.000 0.000 0.282 70 Y C 2.731 178.690 175.900 0.099 0.000 1.152 70 Y CA 2.031 60.224 58.100 0.154 0.000 1.136 70 Y CB -0.102 38.430 38.460 0.119 0.000 0.975 70 Y HN 0.238 nan 8.280 nan 0.000 0.498 71 A N 0.134 122.992 122.820 0.063 0.000 1.883 71 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 71 A C 2.006 179.547 177.584 -0.072 0.000 1.186 71 A CA 2.008 54.026 52.037 -0.031 0.000 0.624 71 A CB -0.740 18.305 19.000 0.074 0.000 0.822 71 A HN 0.499 nan 8.150 nan 0.000 0.444 72 E N -1.022 119.167 120.200 -0.018 0.000 2.150 72 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 72 E C 1.737 178.333 176.600 -0.007 0.000 0.985 72 E CA 1.306 57.701 56.400 -0.008 0.000 0.814 72 E CB -0.507 29.193 29.700 -0.000 0.000 0.752 72 E HN 0.885 nan 8.360 nan 0.000 0.466 73 H N -0.335 118.661 119.070 -0.124 0.000 2.395 73 H HA 0.033 4.589 4.556 0.000 0.000 0.299 73 H C 2.046 177.120 175.328 -0.423 0.000 1.070 73 H CA 1.401 57.327 56.048 -0.202 0.000 1.356 73 H CB 0.317 30.031 29.762 -0.080 0.000 1.401 73 H HN -0.025 nan 8.280 nan 0.000 0.524 74 K N 0.718 120.942 120.400 -0.293 0.000 2.097 74 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 74 K C 2.214 178.756 176.600 -0.098 0.000 1.049 74 K CA 1.608 57.714 56.287 -0.302 0.000 0.933 74 K CB 0.060 32.264 32.500 -0.494 0.000 0.717 74 K HN 0.019 nan 8.250 nan 0.000 0.442 75 K N 0.734 121.094 120.400 -0.067 0.000 2.063 75 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 75 K C 1.761 178.405 176.600 0.074 0.000 1.048 75 K CA 1.646 57.940 56.287 0.012 0.000 0.928 75 K CB -0.473 32.034 32.500 0.010 0.000 0.713 75 K HN 0.251 nan 8.250 nan 0.000 0.442 76 A N -0.153 122.714 122.820 0.078 0.000 1.898 76 A HA -0.165 4.154 4.320 -0.000 0.000 0.216 76 A C 1.974 179.726 177.584 0.280 0.000 1.181 76 A CA 1.772 53.935 52.037 0.210 0.000 0.620 76 A CB -0.912 18.202 19.000 0.189 0.000 0.819 76 A HN 0.595 nan 8.150 nan 0.000 0.442 77 H N -0.646 118.411 119.070 -0.022 0.000 2.321 77 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 77 H C 1.639 176.997 175.328 0.051 0.000 1.087 77 H CA 0.914 56.736 56.048 -0.378 0.000 1.319 77 H CB 0.037 29.421 29.762 -0.629 0.000 1.379 77 H HN 0.409 nan 8.280 nan 0.000 0.501 78 D N 0.485 121.012 120.400 0.211 0.000 2.123 78 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 78 D C 1.709 178.119 176.300 0.183 0.000 0.992 78 D CA 1.062 55.171 54.000 0.183 0.000 0.833 78 D CB -0.381 40.486 40.800 0.112 0.000 0.954 78 D HN 0.362 nan 8.370 nan 0.000 0.455 79 D N -0.406 120.106 120.400 0.186 0.000 2.144 79 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 79 D C 1.764 178.176 176.300 0.187 0.000 0.984 79 D CA 0.384 54.501 54.000 0.195 0.000 0.834 79 D CB -0.391 40.536 40.800 0.213 0.000 0.955 79 D HN 0.187 nan 8.370 nan 0.000 0.465 80 F N 1.060 120.986 119.950 -0.041 0.000 2.259 80 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 80 F C 1.998 177.747 175.800 -0.086 0.000 1.088 80 F CA 0.597 58.417 58.000 -0.300 0.000 1.358 80 F CB 0.008 38.399 39.000 -1.014 0.000 1.040 80 F HN -0.161 nan 8.300 nan 0.000 0.505 81 I N 0.199 120.791 120.570 0.037 0.000 2.226 81 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 81 I C 2.439 178.501 176.117 -0.091 0.000 1.100 81 I CA 1.848 63.119 61.300 -0.048 0.000 1.374 81 I CB -1.636 36.430 38.000 0.109 0.000 1.057 81 I HN 0.254 nan 8.210 nan 0.000 0.413 82 H N 1.840 120.862 119.070 -0.080 0.000 2.352 82 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 82 H C 2.079 177.337 175.328 -0.117 0.000 1.097 82 H CA 1.772 57.777 56.048 -0.070 0.000 1.311 82 H CB 0.191 29.938 29.762 -0.024 0.000 1.377 82 H HN 0.008 nan 8.280 nan 0.000 0.504 83 K N 0.394 120.635 120.400 -0.264 0.000 2.057 83 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 83 K C 2.458 178.899 176.600 -0.266 0.000 1.049 83 K CA 1.075 57.173 56.287 -0.314 0.000 0.931 83 K CB -0.526 31.820 32.500 -0.258 0.000 0.714 83 K HN 0.399 nan 8.250 nan 0.000 0.440 84 L N 1.064 122.047 121.223 -0.400 0.000 2.141 84 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 84 L C 1.508 178.277 176.870 -0.169 0.000 1.094 84 L CA 0.988 55.647 54.840 -0.302 0.000 0.763 84 L CB -0.394 41.369 42.059 -0.493 0.000 0.908 84 L HN 0.073 nan 8.230 nan 0.000 0.437 85 D N -0.566 119.721 120.400 -0.189 0.000 2.312 85 D HA -0.073 4.567 4.640 -0.000 0.000 0.211 85 D C 1.412 177.636 176.300 -0.128 0.000 0.964 85 D CA 1.223 55.145 54.000 -0.129 0.000 0.877 85 D CB 0.130 40.878 40.800 -0.088 0.000 0.924 85 D HN 0.350 nan 8.370 nan 0.000 0.515 86 T N -3.016 111.425 114.554 -0.190 0.000 3.374 86 T HA 0.032 4.382 4.350 -0.000 0.000 0.267 86 T C 0.184 174.836 174.700 -0.080 0.000 0.996 86 T CA -0.801 61.197 62.100 -0.169 0.000 0.977 86 T CB -0.678 68.002 68.868 -0.313 0.000 1.149 86 T HN 0.136 nan 8.240 nan 0.000 0.517 87 W N 3.923 125.101 121.300 -0.205 0.000 2.435 87 W HA -0.008 4.653 4.660 0.001 0.000 0.337 87 W C -0.312 176.127 176.519 -0.134 0.000 1.300 87 W CA 0.409 57.651 57.345 -0.171 0.000 1.298 87 W CB 0.635 30.012 29.460 -0.138 0.000 1.217 87 W HN 0.597 nan 8.180 nan 0.000 0.565 88 D N 2.780 122.694 120.400 -0.810 0.000 2.398 88 D HA 0.133 4.773 4.640 -0.000 0.000 0.210 88 D C 1.510 177.255 176.300 -0.925 0.000 1.094 88 D CA 0.430 54.018 54.000 -0.687 0.000 0.839 88 D CB 0.049 40.564 40.800 -0.474 0.000 0.963 88 D HN 0.663 nan 8.370 nan 0.000 0.506 89 G N 0.771 108.498 108.800 -1.788 0.000 2.179 89 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 89 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 89 G C -0.098 174.371 174.900 -0.718 0.000 0.977 89 G CA 0.145 44.599 45.100 -1.077 0.000 0.641 89 G HN 0.490 nan 8.290 nan 0.000 0.533 90 D N 0.985 120.873 120.400 -0.854 0.000 2.470 90 D HA 0.453 5.093 4.640 -0.000 0.000 0.226 90 D C 1.687 178.010 176.300 0.038 0.000 1.196 90 D CA 0.085 53.911 54.000 -0.291 0.000 0.979 90 D CB 0.665 41.335 40.800 -0.217 0.000 1.059 90 D HN 0.061 nan 8.370 nan 0.000 0.515 91 V N 2.950 122.974 119.914 0.183 0.000 2.427 91 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 91 V C 2.421 178.613 176.094 0.163 0.000 1.051 91 V CA 1.728 64.206 62.300 0.297 0.000 1.048 91 V CB -0.515 31.427 31.823 0.199 0.000 0.666 91 V HN 0.527 nan 8.190 nan 0.000 0.456 92 T N -0.782 113.841 114.554 0.115 0.000 2.684 92 T HA -0.274 4.076 4.350 -0.000 0.000 0.267 92 T C 1.706 176.478 174.700 0.119 0.000 1.036 92 T CA 2.298 64.446 62.100 0.079 0.000 1.148 92 T CB -0.395 68.516 68.868 0.072 0.000 0.863 92 T HN 0.628 nan 8.240 nan 0.000 0.436 93 Y N 1.980 122.338 120.300 0.097 0.000 2.097 93 Y HA -0.146 4.404 4.550 -0.001 0.000 0.282 93 Y C 2.526 178.580 175.900 0.256 0.000 1.152 93 Y CA 1.350 59.547 58.100 0.161 0.000 1.136 93 Y CB -0.691 37.853 38.460 0.140 0.000 0.975 93 Y HN 0.179 nan 8.280 nan 0.000 0.498 94 A N 0.439 123.466 122.820 0.345 0.000 1.902 94 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 94 A C 2.193 179.822 177.584 0.076 0.000 1.181 94 A CA 2.027 54.272 52.037 0.346 0.000 0.623 94 A CB -0.613 18.671 19.000 0.473 0.000 0.818 94 A HN 0.564 nan 8.150 nan 0.000 0.443 95 K N -0.445 119.902 120.400 -0.088 0.000 2.057 95 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 95 K C 1.885 178.472 176.600 -0.022 0.000 1.049 95 K CA 1.733 57.817 56.287 -0.338 0.000 0.931 95 K CB -0.303 31.882 32.500 -0.526 0.000 0.714 95 K HN 0.510 nan 8.250 nan 0.000 0.440 96 N N 0.028 118.719 118.700 -0.016 0.000 2.084 96 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 96 N C 1.315 176.789 175.510 -0.060 0.000 1.030 96 N CA 1.271 54.320 53.050 -0.001 0.000 0.849 96 N CB -0.226 38.247 38.487 -0.023 0.000 1.012 96 N HN 0.284 nan 8.380 nan 0.000 0.423 97 W N 1.074 122.179 121.300 -0.324 0.000 2.333 97 W HA -0.143 4.516 4.660 -0.001 0.000 0.316 97 W C 2.025 178.374 176.519 -0.283 0.000 1.215 97 W CA 1.068 58.187 57.345 -0.378 0.000 1.278 97 W CB -0.555 28.558 29.460 -0.577 0.000 1.154 97 W HN 0.103 nan 8.180 nan 0.000 0.486 98 L N 0.050 121.229 121.223 -0.072 0.000 2.017 98 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 98 L C 2.323 179.024 176.870 -0.282 0.000 1.073 98 L CA 1.993 56.703 54.840 -0.216 0.000 0.745 98 L CB -1.314 40.604 42.059 -0.234 0.000 0.894 98 L HN -0.047 nan 8.230 nan 0.000 0.432 99 V N 0.222 120.062 119.914 -0.124 0.000 2.255 99 V HA -0.360 3.759 4.120 -0.000 0.000 0.247 99 V C 2.408 178.419 176.094 -0.137 0.000 1.051 99 V CA 2.245 64.576 62.300 0.053 0.000 1.018 99 V CB -0.932 31.028 31.823 0.228 0.000 0.641 99 V HN 0.672 nan 8.190 nan 0.000 0.445 100 N N -0.682 117.925 118.700 -0.154 0.000 2.142 100 N HA -0.223 4.517 4.740 -0.000 0.000 0.186 100 N C 1.881 177.161 175.510 -0.382 0.000 1.023 100 N CA 1.704 54.661 53.050 -0.156 0.000 0.852 100 N CB -0.234 38.206 38.487 -0.077 0.000 0.998 100 N HN 0.658 nan 8.380 nan 0.000 0.424 101 H N 0.025 118.676 119.070 -0.700 0.000 2.319 101 H HA -0.006 4.550 4.556 -0.000 0.000 0.299 101 H C 1.847 176.878 175.328 -0.495 0.000 1.092 101 H CA 2.194 57.773 56.048 -0.782 0.000 1.302 101 H CB -0.241 28.735 29.762 -1.310 0.000 1.373 101 H HN 0.272 nan 8.280 nan 0.000 0.497 102 I N 0.236 120.545 120.570 -0.436 0.000 2.142 102 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 102 I C 2.220 177.845 176.117 -0.821 0.000 1.078 102 I CA 1.606 62.644 61.300 -0.436 0.000 1.343 102 I CB -0.287 37.576 38.000 -0.229 0.000 1.046 102 I HN 0.232 nan 8.210 nan 0.000 0.405 103 K N -0.051 119.770 120.400 -0.964 0.000 2.365 103 K HA -0.077 4.243 4.320 -0.000 0.000 0.199 103 K C 1.910 178.071 176.600 -0.731 0.000 1.045 103 K CA 1.681 57.126 56.287 -1.405 0.000 0.962 103 K CB -0.013 31.519 32.500 -1.612 0.000 0.759 103 K HN 0.562 nan 8.250 nan 0.000 0.469 104 T N -2.057 112.221 114.554 -0.459 0.000 3.085 104 T HA 0.107 4.457 4.350 -0.000 0.000 0.241 104 T C 1.769 176.310 174.700 -0.265 0.000 0.988 104 T CA -0.204 61.771 62.100 -0.208 0.000 1.117 104 T CB 0.090 68.911 68.868 -0.078 0.000 0.978 104 T HN -0.162 nan 8.240 nan 0.000 0.454 105 I N 2.310 122.594 120.570 -0.478 0.000 2.385 105 I HA 0.119 4.289 4.170 -0.000 0.000 0.244 105 I C 2.014 177.835 176.117 -0.493 0.000 1.089 105 I CA 0.999 61.962 61.300 -0.561 0.000 1.410 105 I CB -1.187 36.263 38.000 -0.916 0.000 1.117 105 I HN 0.178 nan 8.210 nan 0.000 0.429 106 D N 1.087 121.152 120.400 -0.559 0.000 2.117 106 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 106 D C 2.308 178.268 176.300 -0.567 0.000 0.987 106 D CA 1.175 54.899 54.000 -0.461 0.000 0.829 106 D CB -0.412 40.356 40.800 -0.054 0.000 0.961 106 D HN 0.286 nan 8.370 nan 0.000 0.460 107 F N 1.014 120.717 119.950 -0.411 0.000 2.307 107 F HA -0.155 4.372 4.527 0.000 0.000 0.301 107 F C 2.200 177.886 175.800 -0.190 0.000 1.076 107 F CA 0.462 58.309 58.000 -0.255 0.000 1.383 107 F CB 0.033 38.938 39.000 -0.157 0.000 1.055 107 F HN -0.048 nan 8.300 nan 0.000 0.526 108 K N -0.021 120.384 120.400 0.008 0.000 2.211 108 K HA -0.195 4.125 4.320 -0.000 0.000 0.203 108 K C 1.477 178.202 176.600 0.208 0.000 1.050 108 K CA 1.475 57.830 56.287 0.114 0.000 0.945 108 K CB -0.312 32.286 32.500 0.163 0.000 0.732 108 K HN 0.467 nan 8.250 nan 0.000 0.451 109 Y N 0.125 120.511 120.300 0.144 0.000 2.511 109 Y HA 0.200 4.750 4.550 0.000 0.000 0.279 109 Y C 0.068 175.999 175.900 0.052 0.000 1.157 109 Y CA -0.666 57.364 58.100 -0.116 0.000 1.300 109 Y CB -0.693 37.403 38.460 -0.606 0.000 1.052 109 Y HN -0.260 nan 8.280 nan 0.000 0.529 110 R N 1.486 122.187 120.500 0.334 0.000 2.480 110 R HA 0.209 4.549 4.340 -0.000 0.000 0.303 110 R C 1.245 177.720 176.300 0.292 0.000 0.985 110 R CA 1.104 57.453 56.100 0.416 0.000 1.051 110 R CB -0.239 30.177 30.300 0.193 0.000 0.935 110 R HN 0.771 nan 8.270 nan 0.000 0.410 111 G N 2.733 111.726 108.800 0.322 0.000 2.176 111 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.253 111 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.253 111 G C 0.670 175.687 174.900 0.195 0.000 0.979 111 G CA 0.437 45.650 45.100 0.189 0.000 0.641 111 G HN 0.613 nan 8.290 nan 0.000 0.530 112 K N -0.284 120.257 120.400 0.236 0.000 2.380 112 K HA 0.478 4.798 4.320 -0.000 0.000 0.198 112 K C 1.177 177.868 176.600 0.152 0.000 1.070 112 K CA 0.719 57.134 56.287 0.214 0.000 1.040 112 K CB 0.734 33.433 32.500 0.330 0.000 0.903 112 K HN 0.728 nan 8.250 nan 0.000 0.549 113 I N 0.000 120.628 120.570 0.096 0.000 2.984 113 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 113 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 113 I CB 0.000 37.790 38.000 -0.351 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494