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 1eo6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKWMFKEDHS LEHRCVESAK IRAKYPDRVP VIVEKVSGSQ IVDIDKRKYL DATA SEQUENCE VPSDITVAQF MWIIRKRIQL PSEKAIFLFV DKTVPQSSLT MGQLYEKEKD DATA SEQUENCE EDGFLYVAYS GENTFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.249 176.300 -0.086 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.129 0.000 0.988 1 M CB 0.000 32.386 32.600 -0.356 0.000 1.302 2 K N 2.598 122.900 120.400 -0.164 0.000 2.334 2 K HA 0.412 4.730 4.320 -0.003 0.000 0.265 2 K C -1.609 174.940 176.600 -0.085 0.000 1.039 2 K CA -0.324 55.953 56.287 -0.017 0.000 0.920 2 K CB 0.769 33.263 32.500 -0.011 0.000 1.160 2 K HN 0.457 nan 8.250 nan 0.000 0.451 3 W N 5.454 126.789 121.300 0.059 0.000 2.287 3 W HA 0.190 4.848 4.660 -0.004 0.000 0.313 3 W C 1.264 177.870 176.519 0.145 0.000 1.267 3 W CA -0.620 56.806 57.345 0.134 0.000 1.201 3 W CB 0.418 30.003 29.460 0.208 0.000 1.196 3 W HN 0.544 nan 8.180 nan 0.000 0.536 4 M N 2.003 121.789 119.600 0.311 0.000 2.213 4 M HA -0.175 4.303 4.480 -0.003 0.000 0.263 4 M C 1.976 178.451 176.300 0.292 0.000 1.062 4 M CA 1.539 56.973 55.300 0.223 0.000 1.105 4 M CB -0.512 32.186 32.600 0.162 0.000 1.385 4 M HN 0.554 nan 8.290 nan 0.000 0.417 5 F N 1.646 121.778 119.950 0.304 0.000 2.161 5 F HA -0.209 4.316 4.527 -0.003 0.000 0.300 5 F C 2.136 178.117 175.800 0.301 0.000 1.089 5 F CA 1.711 59.897 58.000 0.311 0.000 1.282 5 F CB -0.130 39.084 39.000 0.356 0.000 1.010 5 F HN -0.024 nan 8.300 nan 0.000 0.485 6 K N -0.162 120.445 120.400 0.345 0.000 2.167 6 K HA -0.104 4.215 4.320 -0.003 0.000 0.203 6 K C 1.890 178.525 176.600 0.058 0.000 1.052 6 K CA 1.313 57.701 56.287 0.168 0.000 0.956 6 K CB -0.183 32.435 32.500 0.198 0.000 0.735 6 K HN 0.377 nan 8.250 nan 0.000 0.451 7 E N 0.758 121.000 120.200 0.070 0.000 2.208 7 E HA -0.129 4.219 4.350 -0.003 0.000 0.193 7 E C 1.070 177.614 176.600 -0.093 0.000 0.988 7 E CA 0.795 57.198 56.400 0.005 0.000 0.828 7 E CB 0.175 29.891 29.700 0.027 0.000 0.763 7 E HN 0.253 nan 8.360 nan 0.000 0.478 8 D N -0.628 119.662 120.400 -0.184 0.000 2.305 8 D HA 0.009 4.647 4.640 -0.003 0.000 0.206 8 D C 0.306 176.156 176.300 -0.750 0.000 0.974 8 D CA 0.829 54.563 54.000 -0.444 0.000 0.871 8 D CB 0.314 40.800 40.800 -0.524 0.000 0.947 8 D HN 0.174 nan 8.370 nan 0.000 0.516 9 H N -0.252 118.664 119.070 -0.256 0.000 2.771 9 H HA 0.270 4.824 4.556 -0.003 0.000 0.361 9 H C 0.143 175.403 175.328 -0.112 0.000 1.108 9 H CA -0.726 55.163 56.048 -0.265 0.000 1.201 9 H CB 1.822 31.355 29.762 -0.382 0.000 1.681 9 H HN -0.105 nan 8.280 nan 0.000 0.534 10 S N 1.443 117.191 115.700 0.080 0.000 2.589 10 S HA 0.002 4.470 4.470 -0.003 0.000 0.265 10 S C 1.451 176.133 174.600 0.135 0.000 1.342 10 S CA -0.643 57.609 58.200 0.087 0.000 1.005 10 S CB 0.980 64.227 63.200 0.079 0.000 0.909 10 S HN 0.520 nan 8.310 nan 0.000 0.555 11 L N 0.975 122.261 121.223 0.105 0.000 2.042 11 L HA -0.047 4.291 4.340 -0.003 0.000 0.210 11 L C 2.255 179.194 176.870 0.115 0.000 1.076 11 L CA 2.055 56.962 54.840 0.113 0.000 0.749 11 L CB -1.454 40.650 42.059 0.075 0.000 0.893 11 L HN 0.818 nan 8.230 nan 0.000 0.432 12 E N -1.055 119.205 120.200 0.100 0.000 2.058 12 E HA -0.268 4.080 4.350 -0.003 0.000 0.194 12 E C 2.189 178.849 176.600 0.101 0.000 0.997 12 E CA 1.730 58.181 56.400 0.085 0.000 0.801 12 E CB -0.478 29.269 29.700 0.077 0.000 0.746 12 E HN 0.738 nan 8.360 nan 0.000 0.450 13 H N 0.288 119.393 119.070 0.058 0.000 2.293 13 H HA 0.026 4.581 4.556 -0.003 0.000 0.300 13 H C 1.967 177.341 175.328 0.077 0.000 1.082 13 H CA 1.929 58.010 56.048 0.056 0.000 1.308 13 H CB 0.151 29.952 29.762 0.065 0.000 1.375 13 H HN -0.048 nan 8.280 nan 0.000 0.495 14 R N -0.710 119.924 120.500 0.224 0.000 2.091 14 R HA -0.140 4.199 4.340 -0.003 0.000 0.238 14 R C 2.822 179.237 176.300 0.191 0.000 1.136 14 R CA 1.292 57.602 56.100 0.349 0.000 0.959 14 R CB -0.977 29.607 30.300 0.473 0.000 0.856 14 R HN 0.396 nan 8.270 nan 0.000 0.437 15 C N 0.162 119.515 119.300 0.088 0.000 2.413 15 C HA -0.082 4.376 4.460 -0.003 0.000 0.276 15 C C 2.554 177.501 174.990 -0.073 0.000 1.248 15 C CA 0.816 59.827 59.018 -0.012 0.000 1.742 15 C CB -0.670 27.076 27.740 0.011 0.000 2.017 15 C HN 0.325 nan 8.230 nan 0.000 0.481 16 V N 0.385 120.260 119.914 -0.065 0.000 2.379 16 V HA -0.175 3.944 4.120 -0.003 0.000 0.245 16 V C 2.448 178.478 176.094 -0.107 0.000 1.044 16 V CA 2.262 64.507 62.300 -0.091 0.000 1.036 16 V CB -0.846 30.917 31.823 -0.100 0.000 0.664 16 V HN 0.634 nan 8.190 nan 0.000 0.453 17 E N 0.832 120.966 120.200 -0.111 0.000 2.051 17 E HA -0.246 4.102 4.350 -0.003 0.000 0.192 17 E C 2.397 178.997 176.600 -0.001 0.000 0.991 17 E CA 1.785 58.177 56.400 -0.012 0.000 0.799 17 E CB -0.133 29.647 29.700 0.133 0.000 0.748 17 E HN 0.711 nan 8.360 nan 0.000 0.449 18 S N 0.327 115.870 115.700 -0.261 0.000 2.368 18 S HA -0.082 4.386 4.470 -0.003 0.000 0.224 18 S C 2.217 176.658 174.600 -0.265 0.000 1.029 18 S CA 1.029 58.853 58.200 -0.625 0.000 0.988 18 S CB -0.280 62.058 63.200 -1.436 0.000 0.838 18 S HN 0.369 nan 8.310 nan 0.000 0.462 19 A N 2.665 125.372 122.820 -0.188 0.000 1.908 19 A HA -0.086 4.232 4.320 -0.003 0.000 0.218 19 A C 2.299 179.843 177.584 -0.066 0.000 1.181 19 A CA 1.557 53.531 52.037 -0.105 0.000 0.627 19 A CB -0.542 18.410 19.000 -0.080 0.000 0.818 19 A HN 0.470 nan 8.150 nan 0.000 0.445 20 K N -0.680 119.689 120.400 -0.051 0.000 2.002 20 K HA -0.103 4.215 4.320 -0.003 0.000 0.209 20 K C 1.861 178.468 176.600 0.011 0.000 1.048 20 K CA 1.330 57.605 56.287 -0.021 0.000 0.930 20 K CB -0.801 31.692 32.500 -0.011 0.000 0.714 20 K HN 0.476 nan 8.250 nan 0.000 0.438 21 I N 1.750 122.346 120.570 0.043 0.000 2.286 21 I HA -0.234 3.934 4.170 -0.003 0.000 0.248 21 I C 2.206 178.395 176.117 0.121 0.000 1.115 21 I CA 1.380 62.755 61.300 0.126 0.000 1.392 21 I CB -0.055 38.034 38.000 0.148 0.000 1.065 21 I HN 0.072 nan 8.210 nan 0.000 0.418 22 R N -0.022 120.489 120.500 0.018 0.000 2.090 22 R HA 0.002 4.341 4.340 -0.003 0.000 0.228 22 R C 2.296 178.588 176.300 -0.013 0.000 1.110 22 R CA 1.156 57.249 56.100 -0.011 0.000 0.973 22 R CB -0.536 29.723 30.300 -0.069 0.000 0.869 22 R HN 0.426 nan 8.270 nan 0.000 0.440 23 A N 1.503 124.306 122.820 -0.028 0.000 1.898 23 A HA -0.196 4.122 4.320 -0.003 0.000 0.216 23 A C 2.052 179.587 177.584 -0.081 0.000 1.181 23 A CA 1.388 53.396 52.037 -0.047 0.000 0.620 23 A CB -0.294 18.678 19.000 -0.047 0.000 0.819 23 A HN 0.195 nan 8.150 nan 0.000 0.442 24 K N -1.851 118.489 120.400 -0.100 0.000 2.057 24 K HA -0.100 4.218 4.320 -0.003 0.000 0.206 24 K C -0.516 175.804 176.600 -0.466 0.000 1.050 24 K CA 1.031 57.148 56.287 -0.284 0.000 0.935 24 K CB -0.113 32.214 32.500 -0.289 0.000 0.715 24 K HN 0.518 nan 8.250 nan 0.000 0.439 25 Y N -0.014 120.263 120.300 -0.039 0.000 2.837 25 Y HA 0.275 4.823 4.550 -0.003 0.000 0.356 25 Y C -2.140 173.722 175.900 -0.064 0.000 1.035 25 Y CA -2.351 55.722 58.100 -0.044 0.000 1.165 25 Y CB 1.490 39.927 38.460 -0.039 0.000 1.147 25 Y HN 0.133 nan 8.280 nan 0.000 0.628 26 P HA -0.147 nan 4.420 nan 0.000 0.219 26 P C 0.574 177.863 177.300 -0.018 0.000 1.146 26 P CA 1.595 64.689 63.100 -0.011 0.000 0.808 26 P CB 0.404 32.090 31.700 -0.023 0.000 0.779 27 D N -1.539 118.867 120.400 0.010 0.000 2.368 27 D HA 0.115 4.754 4.640 -0.003 0.000 0.218 27 D C 0.623 176.909 176.300 -0.024 0.000 1.112 27 D CA 0.230 54.225 54.000 -0.008 0.000 0.834 27 D CB 0.472 41.277 40.800 0.010 0.000 0.953 27 D HN 0.207 nan 8.370 nan 0.000 0.505 28 R N 0.160 120.640 120.500 -0.033 0.000 2.832 28 R HA 0.575 4.914 4.340 -0.003 0.000 0.271 28 R C -0.628 175.566 176.300 -0.175 0.000 0.996 28 R CA -0.859 55.196 56.100 -0.076 0.000 0.977 28 R CB 2.641 32.905 30.300 -0.060 0.000 1.168 28 R HN -0.223 nan 8.270 nan 0.000 0.482 29 V N 3.834 123.633 119.914 -0.192 0.000 2.347 29 V HA 0.285 4.404 4.120 -0.003 0.000 0.280 29 V C -2.087 173.910 176.094 -0.161 0.000 1.021 29 V CA -1.843 60.283 62.300 -0.289 0.000 0.847 29 V CB 1.647 33.326 31.823 -0.240 0.000 0.990 29 V HN 0.625 nan 8.190 nan 0.000 0.444 30 P HA 0.357 nan 4.420 nan 0.000 0.293 30 P C -0.968 176.387 177.300 0.092 0.000 1.313 30 P CA -0.170 62.970 63.100 0.067 0.000 0.787 30 P CB 1.676 33.508 31.700 0.221 0.000 0.910 31 V N 5.338 125.247 119.914 -0.008 0.000 2.604 31 V HA 0.405 4.524 4.120 -0.003 0.000 0.305 31 V C 0.291 176.276 176.094 -0.181 0.000 1.043 31 V CA -0.805 61.438 62.300 -0.094 0.000 0.888 31 V CB 2.339 34.087 31.823 -0.126 0.000 0.995 31 V HN 0.392 nan 8.190 nan 0.000 0.429 32 I N 4.332 124.652 120.570 -0.417 0.000 2.339 32 I HA 0.474 4.642 4.170 -0.003 0.000 0.290 32 I C -0.252 175.862 176.117 -0.005 0.000 0.994 32 I CA -0.496 60.516 61.300 -0.479 0.000 1.191 32 I CB 1.617 38.960 38.000 -1.095 0.000 1.343 32 I HN 0.281 nan 8.210 nan 0.000 0.458 33 V N 6.929 126.977 119.914 0.223 0.000 2.448 33 V HA 0.485 4.603 4.120 -0.003 0.000 0.295 33 V C -0.092 176.262 176.094 0.432 0.000 1.025 33 V CA -0.598 61.932 62.300 0.384 0.000 0.859 33 V CB 2.094 34.081 31.823 0.273 0.000 0.988 33 V HN 0.703 nan 8.190 nan 0.000 0.431 34 E N 2.923 123.408 120.200 0.475 0.000 2.340 34 E HA 0.420 4.768 4.350 -0.003 0.000 0.273 34 E C -1.119 175.464 176.600 -0.028 0.000 0.891 34 E CA -1.087 55.454 56.400 0.234 0.000 0.757 34 E CB 2.862 32.637 29.700 0.124 0.000 1.231 34 E HN 0.760 nan 8.360 nan 0.000 0.439 35 K N 0.299 120.542 120.400 -0.262 0.000 2.295 35 K HA 0.296 4.615 4.320 -0.003 0.000 0.270 35 K C -0.127 176.206 176.600 -0.446 0.000 1.011 35 K CA -0.649 55.162 56.287 -0.792 0.000 0.953 35 K CB 0.659 32.741 32.500 -0.697 0.000 0.956 35 K HN 0.100 nan 8.250 nan 0.000 0.477 36 V N 2.556 122.242 119.914 -0.380 0.000 2.617 36 V HA -0.099 4.019 4.120 -0.003 0.000 0.304 36 V C 0.708 176.677 176.094 -0.208 0.000 1.040 36 V CA 0.098 62.266 62.300 -0.220 0.000 1.149 36 V CB 0.987 32.780 31.823 -0.050 0.000 0.914 36 V HN 0.926 nan 8.190 nan 0.000 0.487 37 S N 4.301 119.876 115.700 -0.208 0.000 2.544 37 S HA 0.327 4.796 4.470 -0.003 0.000 0.290 37 S C 1.371 175.901 174.600 -0.117 0.000 1.276 37 S CA 0.649 58.754 58.200 -0.158 0.000 1.075 37 S CB -0.190 62.919 63.200 -0.152 0.000 0.849 37 S HN 1.821 nan 8.310 nan 0.000 0.494 38 G N 3.256 111.998 108.800 -0.098 0.000 2.205 38 G HA2 -0.304 3.655 3.960 -0.003 0.000 0.261 38 G HA3 -0.304 3.655 3.960 -0.003 0.000 0.261 38 G C 0.266 175.123 174.900 -0.073 0.000 0.980 38 G CA 0.448 45.501 45.100 -0.078 0.000 0.632 38 G HN 1.728 nan 8.290 nan 0.000 0.533 39 S N -0.172 115.478 115.700 -0.082 0.000 2.568 39 S HA 0.418 4.886 4.470 -0.003 0.000 0.282 39 S C 1.107 175.677 174.600 -0.049 0.000 1.338 39 S CA 0.869 59.033 58.200 -0.060 0.000 1.045 39 S CB 1.721 64.874 63.200 -0.078 0.000 0.873 39 S HN 0.473 nan 8.310 nan 0.000 0.516 40 Q N 1.643 121.430 119.800 -0.022 0.000 2.230 40 Q HA 0.172 4.510 4.340 -0.003 0.000 0.202 40 Q C 0.628 176.629 176.000 0.002 0.000 0.963 40 Q CA 0.582 56.378 55.803 -0.011 0.000 0.866 40 Q CB -0.317 28.422 28.738 0.001 0.000 0.931 40 Q HN 0.842 nan 8.270 nan 0.000 0.452 41 I N 0.407 120.986 120.570 0.015 0.000 2.932 41 I HA -0.087 4.082 4.170 -0.003 0.000 0.295 41 I C 0.115 176.262 176.117 0.049 0.000 1.227 41 I CA -0.219 61.110 61.300 0.048 0.000 1.429 41 I CB 0.592 38.651 38.000 0.098 0.000 1.339 41 I HN -0.031 nan 8.210 nan 0.000 0.589 42 V N 7.124 127.082 119.914 0.073 0.000 2.872 42 V HA -0.024 4.094 4.120 -0.003 0.000 0.307 42 V C 0.484 176.657 176.094 0.132 0.000 1.072 42 V CA -0.010 62.331 62.300 0.068 0.000 1.148 42 V CB 1.120 32.968 31.823 0.042 0.000 0.954 42 V HN 0.856 nan 8.190 nan 0.000 0.490 43 D N 3.140 123.597 120.400 0.095 0.000 2.384 43 D HA 0.255 4.894 4.640 -0.003 0.000 0.244 43 D C -0.230 176.169 176.300 0.166 0.000 1.251 43 D CA 0.015 54.097 54.000 0.136 0.000 0.961 43 D CB 1.127 41.968 40.800 0.069 0.000 1.116 43 D HN 0.569 nan 8.370 nan 0.000 0.484 44 I N 0.790 121.476 120.570 0.193 0.000 2.530 44 I HA 0.123 4.291 4.170 -0.003 0.000 0.297 44 I C 1.096 177.263 176.117 0.083 0.000 1.011 44 I CA -0.717 60.651 61.300 0.114 0.000 1.107 44 I CB 1.585 39.656 38.000 0.118 0.000 1.285 44 I HN 0.364 nan 8.210 nan 0.000 0.436 45 D N 5.714 126.137 120.400 0.037 0.000 2.137 45 D HA -0.144 4.494 4.640 -0.003 0.000 0.202 45 D C 0.462 176.768 176.300 0.011 0.000 0.970 45 D CA 0.937 54.949 54.000 0.020 0.000 0.837 45 D CB 0.144 40.941 40.800 -0.006 0.000 0.981 45 D HN 0.352 nan 8.370 nan 0.000 0.475 46 K N 0.222 120.622 120.400 0.001 0.000 2.213 46 K HA 0.242 4.560 4.320 -0.003 0.000 0.270 46 K C 0.745 177.357 176.600 0.021 0.000 1.002 46 K CA -0.664 55.567 56.287 -0.093 0.000 0.868 46 K CB 1.944 34.278 32.500 -0.278 0.000 1.093 46 K HN -0.123 nan 8.250 nan 0.000 0.454 47 R N 2.979 123.472 120.500 -0.012 0.000 2.250 47 R HA 0.127 4.465 4.340 -0.003 0.000 0.194 47 R C -0.343 175.981 176.300 0.040 0.000 0.927 47 R CA 0.265 56.438 56.100 0.120 0.000 1.052 47 R CB 0.477 30.838 30.300 0.102 0.000 1.055 47 R HN 0.429 nan 8.270 nan 0.000 0.537 48 K N 0.826 121.104 120.400 -0.204 0.000 2.213 48 K HA 0.249 4.568 4.320 -0.003 0.000 0.270 48 K C -1.576 174.789 176.600 -0.391 0.000 1.002 48 K CA -0.418 55.722 56.287 -0.245 0.000 0.868 48 K CB 1.520 33.876 32.500 -0.240 0.000 1.093 48 K HN -0.078 nan 8.250 nan 0.000 0.454 49 Y N 1.495 121.756 120.300 -0.065 0.000 2.477 49 Y HA 0.436 4.985 4.550 -0.003 0.000 0.347 49 Y C -0.722 175.155 175.900 -0.038 0.000 0.981 49 Y CA -1.189 56.916 58.100 0.008 0.000 1.033 49 Y CB 1.659 40.235 38.460 0.193 0.000 1.245 49 Y HN 0.333 nan 8.280 nan 0.000 0.455 50 L N 4.706 125.969 121.223 0.067 0.000 2.454 50 L HA 0.666 5.004 4.340 -0.003 0.000 0.258 50 L C -1.142 175.714 176.870 -0.022 0.000 1.025 50 L CA -0.685 54.131 54.840 -0.041 0.000 0.901 50 L CB 0.820 42.774 42.059 -0.175 0.000 1.210 50 L HN 0.440 nan 8.230 nan 0.000 0.457 51 V N 2.915 122.830 119.914 0.001 0.000 2.732 51 V HA 0.820 4.939 4.120 -0.003 0.000 0.310 51 V C -2.424 173.654 176.094 -0.026 0.000 1.053 51 V CA -2.144 60.169 62.300 0.021 0.000 0.957 51 V CB 1.280 33.154 31.823 0.085 0.000 1.018 51 V HN 0.606 nan 8.190 nan 0.000 0.452 52 P HA 0.082 nan 4.420 nan 0.000 0.266 52 P C 0.967 178.254 177.300 -0.022 0.000 1.195 52 P CA 0.502 63.596 63.100 -0.010 0.000 0.768 52 P CB 1.142 32.848 31.700 0.010 0.000 0.838 53 S N 1.346 117.025 115.700 -0.035 0.000 2.469 53 S HA -0.180 4.288 4.470 -0.003 0.000 0.238 53 S C 1.304 175.895 174.600 -0.015 0.000 0.998 53 S CA 1.265 59.441 58.200 -0.040 0.000 0.957 53 S CB -0.864 62.310 63.200 -0.043 0.000 0.764 53 S HN 0.616 nan 8.310 nan 0.000 0.514 54 D N 2.242 122.640 120.400 -0.003 0.000 2.289 54 D HA -0.025 4.613 4.640 -0.003 0.000 0.207 54 D C 1.164 177.473 176.300 0.016 0.000 0.966 54 D CA 0.022 54.026 54.000 0.007 0.000 0.868 54 D CB -0.620 40.185 40.800 0.008 0.000 0.943 54 D HN 0.734 nan 8.370 nan 0.000 0.514 55 I N 1.099 121.683 120.570 0.024 0.000 2.754 55 I HA 0.155 4.323 4.170 -0.003 0.000 0.285 55 I C 0.642 176.787 176.117 0.047 0.000 1.166 55 I CA -0.621 60.706 61.300 0.045 0.000 1.417 55 I CB 0.838 38.886 38.000 0.080 0.000 1.382 55 I HN -0.165 nan 8.210 nan 0.000 0.588 56 T N 1.945 116.534 114.554 0.058 0.000 2.847 56 T HA 0.277 4.625 4.350 -0.003 0.000 0.279 56 T C 1.100 175.859 174.700 0.098 0.000 0.984 56 T CA -0.731 61.405 62.100 0.059 0.000 0.988 56 T CB 1.678 70.574 68.868 0.047 0.000 1.040 56 T HN 0.484 nan 8.240 nan 0.000 0.528 57 V N 1.403 121.372 119.914 0.090 0.000 2.407 57 V HA -0.087 4.031 4.120 -0.003 0.000 0.248 57 V C 3.047 179.232 176.094 0.152 0.000 1.055 57 V CA 2.175 64.554 62.300 0.131 0.000 1.049 57 V CB -1.591 30.292 31.823 0.099 0.000 0.662 57 V HN 1.067 nan 8.190 nan 0.000 0.455 58 A N -0.768 122.114 122.820 0.103 0.000 1.902 58 A HA -0.280 4.038 4.320 -0.003 0.000 0.217 58 A C 2.171 179.824 177.584 0.114 0.000 1.181 58 A CA 1.878 53.967 52.037 0.087 0.000 0.623 58 A CB -0.422 18.608 19.000 0.051 0.000 0.818 58 A HN 0.615 nan 8.150 nan 0.000 0.443 59 Q N -2.095 117.776 119.800 0.118 0.000 2.119 59 Q HA -0.093 4.245 4.340 -0.003 0.000 0.201 59 Q C 1.853 177.970 176.000 0.194 0.000 0.972 59 Q CA 1.347 57.236 55.803 0.142 0.000 0.847 59 Q CB -0.231 28.569 28.738 0.104 0.000 0.903 59 Q HN 0.719 nan 8.270 nan 0.000 0.433 60 F N 1.047 121.014 119.950 0.029 0.000 2.186 60 F HA -0.137 4.388 4.527 -0.003 0.000 0.299 60 F C 2.143 177.906 175.800 -0.061 0.000 1.090 60 F CA 1.152 59.135 58.000 -0.029 0.000 1.307 60 F CB -0.102 38.866 39.000 -0.053 0.000 1.019 60 F HN 0.003 nan 8.300 nan 0.000 0.489 61 M N -0.682 118.915 119.600 -0.004 0.000 2.149 61 M HA -0.275 4.203 4.480 -0.003 0.000 0.261 61 M C 2.376 178.585 176.300 -0.152 0.000 1.064 61 M CA 2.016 57.248 55.300 -0.113 0.000 1.102 61 M CB -0.737 31.862 32.600 -0.002 0.000 1.369 61 M HN 0.556 nan 8.290 nan 0.000 0.408 62 W N 1.263 122.448 121.300 -0.191 0.000 2.388 62 W HA -0.191 4.467 4.660 -0.003 0.000 0.294 62 W C 1.740 178.125 176.519 -0.224 0.000 1.212 62 W CA 1.298 58.539 57.345 -0.173 0.000 1.271 62 W CB -0.358 29.038 29.460 -0.107 0.000 1.126 62 W HN 0.231 nan 8.180 nan 0.000 0.535 63 I N 0.761 121.177 120.570 -0.258 0.000 2.163 63 I HA -0.371 3.797 4.170 -0.003 0.000 0.243 63 I C 2.423 178.219 176.117 -0.535 0.000 1.085 63 I CA 1.602 62.679 61.300 -0.371 0.000 1.347 63 I CB -0.642 37.145 38.000 -0.355 0.000 1.044 63 I HN -0.121 nan 8.210 nan 0.000 0.408 64 I N 0.264 120.419 120.570 -0.691 0.000 2.252 64 I HA -0.287 3.882 4.170 -0.003 0.000 0.245 64 I C 2.807 178.574 176.117 -0.584 0.000 1.102 64 I CA 1.190 62.078 61.300 -0.686 0.000 1.385 64 I CB -0.446 37.084 38.000 -0.784 0.000 1.064 64 I HN 0.203 nan 8.210 nan 0.000 0.414 65 R N 1.693 121.853 120.500 -0.568 0.000 2.091 65 R HA -0.249 4.089 4.340 -0.003 0.000 0.238 65 R C 2.332 178.281 176.300 -0.585 0.000 1.136 65 R CA 1.934 57.711 56.100 -0.538 0.000 0.959 65 R CB -0.201 29.780 30.300 -0.532 0.000 0.856 65 R HN 0.231 nan 8.270 nan 0.000 0.437 66 K N -0.023 119.921 120.400 -0.759 0.000 2.097 66 K HA -0.129 4.189 4.320 -0.003 0.000 0.206 66 K C 2.195 178.576 176.600 -0.365 0.000 1.049 66 K CA 1.043 56.952 56.287 -0.630 0.000 0.933 66 K CB 0.001 32.092 32.500 -0.682 0.000 0.717 66 K HN 0.069 nan 8.250 nan 0.000 0.442 67 R N 0.994 121.296 120.500 -0.330 0.000 2.105 67 R HA -0.124 4.214 4.340 -0.003 0.000 0.239 67 R C 2.218 178.407 176.300 -0.186 0.000 1.135 67 R CA 1.698 57.672 56.100 -0.209 0.000 0.967 67 R CB -0.416 29.782 30.300 -0.170 0.000 0.861 67 R HN 0.539 nan 8.270 nan 0.000 0.442 68 I N -1.593 118.835 120.570 -0.237 0.000 3.883 68 I HA 0.119 4.287 4.170 -0.003 0.000 0.326 68 I C -0.343 175.682 176.117 -0.153 0.000 1.283 68 I CA -0.021 61.178 61.300 -0.169 0.000 1.161 68 I CB -0.060 37.836 38.000 -0.173 0.000 1.012 68 I HN -0.020 nan 8.210 nan 0.000 0.421 69 Q N 1.319 120.999 119.800 -0.199 0.000 2.468 69 Q HA -0.179 4.160 4.340 -0.003 0.000 0.289 69 Q C -0.209 175.702 176.000 -0.149 0.000 1.299 69 Q CA 0.366 56.065 55.803 -0.174 0.000 0.838 69 Q CB -1.903 26.767 28.738 -0.114 0.000 1.195 69 Q HN 0.565 nan 8.270 nan 0.000 0.456 70 L N 1.175 122.290 121.223 -0.181 0.000 2.410 70 L HA 0.294 4.633 4.340 -0.003 0.000 0.273 70 L C -1.903 174.897 176.870 -0.117 0.000 1.144 70 L CA -1.243 53.517 54.840 -0.133 0.000 0.863 70 L CB 0.555 42.527 42.059 -0.145 0.000 1.140 70 L HN -0.113 nan 8.230 nan 0.000 0.463 71 P HA 0.077 nan 4.420 nan 0.000 0.265 71 P C 0.514 177.792 177.300 -0.037 0.000 1.187 71 P CA 0.153 63.226 63.100 -0.045 0.000 0.766 71 P CB 0.634 32.317 31.700 -0.027 0.000 0.820 72 S N 2.118 117.813 115.700 -0.009 0.000 2.392 72 S HA -0.248 4.220 4.470 -0.003 0.000 0.232 72 S C 1.535 176.134 174.600 -0.001 0.000 1.041 72 S CA 1.754 59.963 58.200 0.015 0.000 1.026 72 S CB -0.627 62.600 63.200 0.044 0.000 0.845 72 S HN 0.704 nan 8.310 nan 0.000 0.465 73 E N 1.397 121.595 120.200 -0.004 0.000 2.204 73 E HA -0.066 4.282 4.350 -0.003 0.000 0.194 73 E C 0.272 176.864 176.600 -0.014 0.000 0.989 73 E CA 0.688 57.086 56.400 -0.004 0.000 0.824 73 E CB -0.175 29.526 29.700 0.002 0.000 0.756 73 E HN 0.373 nan 8.360 nan 0.000 0.477 74 K N 1.348 121.732 120.400 -0.026 0.000 2.234 74 K HA 0.428 4.747 4.320 -0.003 0.000 0.282 74 K C -0.445 176.105 176.600 -0.083 0.000 1.039 74 K CA -0.346 55.919 56.287 -0.035 0.000 0.928 74 K CB 1.587 34.070 32.500 -0.029 0.000 1.039 74 K HN 0.103 nan 8.250 nan 0.000 0.470 75 A N 3.805 126.558 122.820 -0.113 0.000 2.322 75 A HA 0.473 4.791 4.320 -0.003 0.000 0.269 75 A C -0.396 176.951 177.584 -0.394 0.000 1.094 75 A CA -0.509 51.357 52.037 -0.284 0.000 0.807 75 A CB 0.325 19.118 19.000 -0.345 0.000 1.047 75 A HN 0.845 nan 8.150 nan 0.000 0.487 76 I N 0.429 120.657 120.570 -0.571 0.000 2.647 76 I HA 0.701 4.869 4.170 -0.003 0.000 0.295 76 I C -1.788 173.913 176.117 -0.693 0.000 1.078 76 I CA -0.895 60.135 61.300 -0.450 0.000 1.048 76 I CB 1.520 39.374 38.000 -0.244 0.000 1.239 76 I HN 0.579 nan 8.210 nan 0.000 0.421 77 F N 6.622 126.477 119.950 -0.159 0.000 2.540 77 F HA 0.542 5.069 4.527 0.000 0.000 0.317 77 F C -0.632 174.825 175.800 -0.572 0.000 1.104 77 F CA -0.672 57.120 58.000 -0.347 0.000 0.913 77 F CB 1.760 40.493 39.000 -0.446 0.000 1.170 77 F HN 0.086 nan 8.300 nan 0.000 0.450 78 L N 3.403 124.472 121.223 -0.258 0.000 2.309 78 L HA 0.560 4.899 4.340 -0.003 0.000 0.282 78 L C -1.070 175.685 176.870 -0.192 0.000 1.036 78 L CA -0.544 54.191 54.840 -0.176 0.000 0.806 78 L CB 1.417 43.503 42.059 0.045 0.000 1.220 78 L HN 0.568 nan 8.230 nan 0.000 0.429 79 F N 1.979 122.069 119.950 0.233 0.000 2.540 79 F HA 0.575 5.102 4.527 0.000 0.000 0.317 79 F C -0.321 175.620 175.800 0.235 0.000 1.104 79 F CA -1.098 57.020 58.000 0.197 0.000 0.913 79 F CB 2.384 41.479 39.000 0.158 0.000 1.170 79 F HN -0.004 nan 8.300 nan 0.000 0.450 80 V N 3.110 123.258 119.914 0.389 0.000 2.482 80 V HA 0.288 4.406 4.120 -0.003 0.000 0.295 80 V C 0.016 176.245 176.094 0.225 0.000 1.026 80 V CA -0.506 61.969 62.300 0.292 0.000 0.856 80 V CB 1.165 33.107 31.823 0.198 0.000 1.001 80 V HN 1.003 nan 8.190 nan 0.000 0.424 81 D N 3.971 124.511 120.400 0.233 0.000 4.352 81 D HA -0.206 4.433 4.640 -0.003 0.000 0.135 81 D C 0.872 177.249 176.300 0.127 0.000 0.758 81 D CA 1.703 55.797 54.000 0.157 0.000 1.133 81 D CB -0.226 40.629 40.800 0.092 0.000 0.571 81 D HN 0.506 nan 8.370 nan 0.000 0.555 82 K N 0.384 120.829 120.400 0.076 0.000 2.438 82 K HA 0.261 4.579 4.320 -0.003 0.000 0.205 82 K C 0.429 177.038 176.600 0.014 0.000 1.033 82 K CA 0.650 56.951 56.287 0.023 0.000 1.089 82 K CB 1.240 33.746 32.500 0.010 0.000 0.857 82 K HN 0.646 nan 8.250 nan 0.000 0.522 83 T N -3.439 111.158 114.554 0.072 0.000 2.669 83 T HA 0.545 4.893 4.350 -0.003 0.000 0.283 83 T C -0.384 174.439 174.700 0.205 0.000 1.019 83 T CA -0.732 61.424 62.100 0.093 0.000 1.039 83 T CB 1.654 70.570 68.868 0.081 0.000 1.374 83 T HN -0.248 nan 8.240 nan 0.000 0.523 84 V N 3.268 123.311 119.914 0.215 0.000 2.370 84 V HA 0.496 4.614 4.120 -0.003 0.000 0.283 84 V C -2.029 174.177 176.094 0.187 0.000 1.023 84 V CA -1.705 60.766 62.300 0.285 0.000 0.857 84 V CB 1.061 33.059 31.823 0.291 0.000 0.985 84 V HN 0.858 nan 8.190 nan 0.000 0.443 85 P HA 0.130 nan 4.420 nan 0.000 0.271 85 P C -0.622 176.745 177.300 0.110 0.000 1.216 85 P CA -0.396 62.780 63.100 0.128 0.000 0.771 85 P CB 0.572 32.347 31.700 0.124 0.000 0.864 86 Q N 1.104 120.956 119.800 0.087 0.000 2.289 86 Q HA 0.105 4.444 4.340 -0.003 0.000 0.273 86 Q C 1.117 177.160 176.000 0.071 0.000 1.029 86 Q CA -0.289 55.559 55.803 0.075 0.000 0.896 86 Q CB 0.178 28.952 28.738 0.060 0.000 1.182 86 Q HN 0.510 nan 8.270 nan 0.000 0.385 87 S N 2.197 117.940 115.700 0.071 0.000 2.440 87 S HA -0.226 4.242 4.470 -0.003 0.000 0.238 87 S C 1.734 176.366 174.600 0.054 0.000 1.010 87 S CA 1.321 59.560 58.200 0.066 0.000 0.972 87 S CB -0.397 62.839 63.200 0.059 0.000 0.774 87 S HN 0.770 nan 8.310 nan 0.000 0.501 88 S N 1.049 116.776 115.700 0.045 0.000 2.496 88 S HA 0.265 4.734 4.470 -0.003 0.000 0.224 88 S C 0.756 175.377 174.600 0.034 0.000 0.996 88 S CA -0.357 57.864 58.200 0.035 0.000 0.927 88 S CB -0.745 62.473 63.200 0.030 0.000 0.774 88 S HN 0.508 nan 8.310 nan 0.000 0.524 89 L N 2.840 124.087 121.223 0.040 0.000 2.467 89 L HA 0.219 4.557 4.340 -0.003 0.000 0.270 89 L C 1.088 177.978 176.870 0.033 0.000 1.205 89 L CA -0.230 54.631 54.840 0.035 0.000 0.828 89 L CB 0.391 42.474 42.059 0.039 0.000 1.101 89 L HN 0.332 nan 8.230 nan 0.000 0.479 90 T N -1.389 113.181 114.554 0.027 0.000 2.899 90 T HA 0.192 4.541 4.350 -0.003 0.000 0.284 90 T C 1.115 175.822 174.700 0.012 0.000 1.004 90 T CA -0.913 61.200 62.100 0.020 0.000 1.043 90 T CB 1.171 70.049 68.868 0.017 0.000 1.013 90 T HN 0.418 nan 8.240 nan 0.000 0.518 91 M N 1.372 120.964 119.600 -0.012 0.000 2.296 91 M HA 0.061 4.540 4.480 -0.003 0.000 0.265 91 M C 2.480 178.779 176.300 -0.002 0.000 1.064 91 M CA 1.437 56.705 55.300 -0.053 0.000 1.109 91 M CB -1.799 30.715 32.600 -0.144 0.000 1.396 91 M HN 0.981 nan 8.290 nan 0.000 0.430 92 G N -0.227 108.577 108.800 0.006 0.000 2.402 92 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.216 92 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.216 92 G C 1.517 176.471 174.900 0.091 0.000 1.162 92 G CA 0.293 45.415 45.100 0.037 0.000 0.777 92 G HN 0.497 nan 8.290 nan 0.000 0.539 93 Q N -0.688 119.146 119.800 0.056 0.000 2.123 93 Q HA 0.034 4.372 4.340 -0.003 0.000 0.199 93 Q C 2.440 178.473 176.000 0.055 0.000 0.966 93 Q CA 0.804 56.639 55.803 0.053 0.000 0.845 93 Q CB -0.203 28.556 28.738 0.036 0.000 0.907 93 Q HN 0.412 nan 8.270 nan 0.000 0.439 94 L N -0.208 121.046 121.223 0.051 0.000 2.093 94 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 94 L C 2.109 179.007 176.870 0.046 0.000 1.085 94 L CA 1.638 56.502 54.840 0.040 0.000 0.755 94 L CB -0.637 41.437 42.059 0.024 0.000 0.904 94 L HN 0.175 nan 8.230 nan 0.000 0.435 95 Y N 0.462 120.739 120.300 -0.039 0.000 2.114 95 Y HA -0.235 4.314 4.550 -0.002 0.000 0.284 95 Y C 2.426 178.317 175.900 -0.015 0.000 1.143 95 Y CA 2.117 60.196 58.100 -0.035 0.000 1.135 95 Y CB -0.064 38.367 38.460 -0.047 0.000 0.980 95 Y HN 0.251 nan 8.280 nan 0.000 0.499 96 E N 0.517 120.745 120.200 0.047 0.000 2.153 96 E HA -0.217 4.132 4.350 -0.003 0.000 0.194 96 E C 2.069 178.621 176.600 -0.079 0.000 0.988 96 E CA 1.390 57.773 56.400 -0.029 0.000 0.811 96 E CB -0.303 29.430 29.700 0.056 0.000 0.746 96 E HN 0.542 nan 8.360 nan 0.000 0.466 97 K N 0.417 120.790 120.400 -0.045 0.000 2.116 97 K HA -0.069 4.249 4.320 -0.003 0.000 0.203 97 K C 1.097 177.665 176.600 -0.054 0.000 1.052 97 K CA 0.927 57.193 56.287 -0.034 0.000 0.952 97 K CB 0.406 32.905 32.500 -0.002 0.000 0.729 97 K HN -0.117 nan 8.250 nan 0.000 0.446 98 E N 1.058 121.210 120.200 -0.080 0.000 2.630 98 E HA 0.012 4.361 4.350 -0.003 0.000 0.218 98 E C -0.741 175.789 176.600 -0.117 0.000 0.977 98 E CA -0.060 56.301 56.400 -0.066 0.000 1.038 98 E CB 0.865 30.562 29.700 -0.005 0.000 1.051 98 E HN 0.351 nan 8.360 nan 0.000 0.487 99 K N 1.727 121.960 120.400 -0.279 0.000 2.469 99 K HA 0.033 4.351 4.320 -0.003 0.000 0.274 99 K C 0.220 176.732 176.600 -0.147 0.000 0.983 99 K CA 0.059 56.130 56.287 -0.359 0.000 0.974 99 K CB 1.170 33.142 32.500 -0.879 0.000 0.913 99 K HN -0.208 nan 8.250 nan 0.000 0.493 100 D N 1.320 121.715 120.400 -0.008 0.000 2.358 100 D HA -0.076 4.563 4.640 -0.003 0.000 0.244 100 D C 0.873 177.177 176.300 0.007 0.000 1.163 100 D CA -0.070 53.955 54.000 0.040 0.000 0.945 100 D CB 0.881 41.807 40.800 0.209 0.000 1.152 100 D HN 0.801 nan 8.370 nan 0.000 0.451 101 E N 0.577 120.778 120.200 0.002 0.000 2.338 101 E HA -0.213 4.135 4.350 -0.003 0.000 0.197 101 E C 0.789 177.399 176.600 0.017 0.000 1.007 101 E CA 0.970 57.368 56.400 -0.004 0.000 0.849 101 E CB -0.106 29.591 29.700 -0.004 0.000 0.774 101 E HN 0.401 nan 8.360 nan 0.000 0.506 102 D N 0.125 120.569 120.400 0.074 0.000 2.363 102 D HA 0.027 4.666 4.640 -0.003 0.000 0.226 102 D C 1.414 177.682 176.300 -0.053 0.000 1.020 102 D CA 0.788 54.836 54.000 0.079 0.000 0.892 102 D CB 0.249 41.195 40.800 0.243 0.000 0.900 102 D HN 0.371 nan 8.370 nan 0.000 0.531 103 G N -1.076 107.700 108.800 -0.041 0.000 2.195 103 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.246 103 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.246 103 G C 0.054 174.919 174.900 -0.059 0.000 0.984 103 G CA 0.033 45.075 45.100 -0.097 0.000 0.633 103 G HN 0.371 nan 8.290 nan 0.000 0.525 104 F N -0.451 119.579 119.950 0.135 0.000 2.440 104 F HA 0.754 5.279 4.527 -0.003 0.000 0.328 104 F C 0.414 176.199 175.800 -0.024 0.000 1.070 104 F CA -1.305 56.705 58.000 0.017 0.000 1.011 104 F CB 1.511 40.352 39.000 -0.265 0.000 1.226 104 F HN 0.093 nan 8.300 nan 0.000 0.491 105 L N 2.314 123.621 121.223 0.140 0.000 2.296 105 L HA 0.450 4.788 4.340 -0.003 0.000 0.286 105 L C -1.694 175.064 176.870 -0.186 0.000 1.023 105 L CA -0.632 54.229 54.840 0.036 0.000 0.812 105 L CB 0.430 42.551 42.059 0.104 0.000 1.223 105 L HN 0.354 nan 8.230 nan 0.000 0.421 106 Y N 4.370 124.563 120.300 -0.179 0.000 2.331 106 Y HA 0.627 5.175 4.550 -0.002 0.000 0.338 106 Y C -0.202 175.655 175.900 -0.072 0.000 0.976 106 Y CA -0.550 57.310 58.100 -0.401 0.000 1.137 106 Y CB 1.820 39.643 38.460 -1.061 0.000 1.172 106 Y HN 0.334 nan 8.280 nan 0.000 0.478 107 V N 3.526 123.615 119.914 0.293 0.000 2.540 107 V HA 0.827 4.945 4.120 -0.003 0.000 0.302 107 V C -0.278 176.241 176.094 0.708 0.000 1.035 107 V CA -0.897 61.684 62.300 0.468 0.000 0.873 107 V CB 1.543 33.572 31.823 0.343 0.000 0.992 107 V HN 0.859 nan 8.190 nan 0.000 0.428 108 A N 4.653 127.855 122.820 0.637 0.000 2.337 108 A HA 0.991 5.310 4.320 -0.003 0.000 0.331 108 A C -1.164 176.595 177.584 0.292 0.000 1.137 108 A CA -0.520 51.752 52.037 0.392 0.000 0.807 108 A CB 1.406 20.547 19.000 0.234 0.000 1.250 108 A HN 1.197 nan 8.150 nan 0.000 0.468 109 Y N -0.586 119.751 120.300 0.061 0.000 2.553 109 Y HA 0.835 5.384 4.550 -0.002 0.000 0.347 109 Y C -0.346 175.549 175.900 -0.009 0.000 1.019 109 Y CA -0.699 57.362 58.100 -0.065 0.000 1.032 109 Y CB 1.422 39.833 38.460 -0.082 0.000 1.284 109 Y HN 0.851 nan 8.280 nan 0.000 0.466 110 S N 0.903 116.630 115.700 0.046 0.000 2.596 110 S HA 0.822 5.290 4.470 -0.003 0.000 0.270 110 S C -0.558 174.189 174.600 0.244 0.000 1.155 110 S CA -0.110 58.153 58.200 0.104 0.000 0.827 110 S CB 1.259 64.616 63.200 0.261 0.000 1.130 110 S HN 1.487 nan 8.310 nan 0.000 0.467 111 G N 0.613 109.544 108.800 0.218 0.000 2.782 111 G HA2 0.534 4.493 3.960 -0.003 0.000 0.201 111 G HA3 0.534 4.493 3.960 -0.003 0.000 0.201 111 G C -0.935 174.175 174.900 0.351 0.000 1.374 111 G CA -0.395 44.831 45.100 0.210 0.000 1.039 111 G HN 0.637 nan 8.290 nan 0.000 0.576 112 E N 0.605 120.959 120.200 0.257 0.000 2.360 112 E HA 0.044 4.392 4.350 -0.003 0.000 0.269 112 E C -0.059 176.650 176.600 0.181 0.000 1.022 112 E CA 0.031 56.599 56.400 0.280 0.000 0.887 112 E CB 0.733 30.544 29.700 0.186 0.000 0.990 112 E HN 0.408 nan 8.360 nan 0.000 0.426 113 N N 1.918 120.712 118.700 0.156 0.000 3.210 113 N HA 0.020 4.758 4.740 -0.003 0.000 0.314 113 N C -0.260 175.317 175.510 0.113 0.000 1.291 113 N CA -0.134 52.975 53.050 0.099 0.000 1.202 113 N CB 0.195 38.719 38.487 0.063 0.000 1.475 113 N HN 0.260 nan 8.380 nan 0.000 0.554 114 T N 0.607 115.226 114.554 0.108 0.000 2.663 114 T HA -0.048 4.300 4.350 -0.003 0.000 0.325 114 T C 0.411 175.205 174.700 0.156 0.000 1.059 114 T CA 0.234 62.409 62.100 0.126 0.000 1.039 114 T CB 0.579 69.502 68.868 0.092 0.000 0.996 114 T HN 0.132 nan 8.240 nan 0.000 0.539 115 F N -0.160 119.801 119.950 0.018 0.000 2.616 115 F HA 0.587 5.111 4.527 -0.005 0.000 0.278 115 F C 1.480 177.285 175.800 0.008 0.000 1.125 115 F CA -0.060 57.946 58.000 0.010 0.000 1.056 115 F CB -0.400 38.605 39.000 0.009 0.000 1.992 115 F HN 0.643 nan 8.300 nan 0.000 0.571 116 G N 0.000 108.685 108.800 -0.191 0.000 5.446 116 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 116 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 116 G CA 0.000 45.020 45.100 -0.134 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925