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 1z9o_1_B DATA FIRST_RESID 5 DATA SEQUENCE EQILVLDPPS DLKFKGPFTD VVTTNLKLQN PSDRKVCFKV KTTAPRRYCV DATA SEQUENCE RPNSGVIDPG SIVTVSVMLQ PFDYDPNEKS KHKFMVQTIF APPXXSDMEA DATA SEQUENCE VWKEAKPDEL MDSKLRCVFE M 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.603 176.600 0.006 0.000 1.382 5 E CA 0.000 56.412 56.400 0.020 0.000 0.976 5 E CB 0.000 29.716 29.700 0.026 0.000 0.812 6 Q N 1.916 121.715 119.800 -0.003 0.000 2.262 6 Q HA 0.023 4.363 4.340 -0.000 0.000 0.298 6 Q C 0.175 176.165 176.000 -0.016 0.000 1.083 6 Q CA 0.358 56.149 55.803 -0.019 0.000 0.962 6 Q CB 0.571 29.302 28.738 -0.012 0.000 1.104 6 Q HN 0.688 nan 8.270 nan 0.000 0.376 7 I N 4.416 124.957 120.570 -0.048 0.000 2.500 7 I HA 0.055 4.225 4.170 -0.000 0.000 0.252 7 I C 0.162 176.278 176.117 -0.001 0.000 1.142 7 I CA 0.761 62.053 61.300 -0.014 0.000 1.451 7 I CB 0.159 38.111 38.000 -0.079 0.000 1.093 7 I HN 0.666 nan 8.210 nan 0.000 0.430 8 L N 0.483 121.691 121.223 -0.026 0.000 2.453 8 L HA 0.253 4.593 4.340 -0.000 0.000 0.261 8 L C -0.342 176.515 176.870 -0.021 0.000 1.179 8 L CA -0.592 54.236 54.840 -0.020 0.000 0.813 8 L CB 0.841 42.878 42.059 -0.037 0.000 1.110 8 L HN -0.306 nan 8.230 nan 0.000 0.466 9 V N 3.147 123.047 119.914 -0.024 0.000 2.398 9 V HA 0.326 4.445 4.120 -0.000 0.000 0.286 9 V C -0.219 175.847 176.094 -0.047 0.000 1.026 9 V CA -0.580 61.704 62.300 -0.027 0.000 0.868 9 V CB 1.618 33.431 31.823 -0.017 0.000 0.982 9 V HN 0.330 nan 8.190 nan 0.000 0.443 10 L N 4.344 125.538 121.223 -0.049 0.000 2.296 10 L HA 0.580 4.920 4.340 -0.000 0.000 0.286 10 L C -0.271 176.563 176.870 -0.061 0.000 1.023 10 L CA 0.021 54.820 54.840 -0.068 0.000 0.812 10 L CB 1.393 43.413 42.059 -0.065 0.000 1.223 10 L HN 0.592 nan 8.230 nan 0.000 0.421 11 D N 5.183 125.541 120.400 -0.071 0.000 2.440 11 D HA 0.423 5.063 4.640 -0.000 0.000 0.239 11 D C -2.642 173.606 176.300 -0.086 0.000 1.084 11 D CA -1.796 52.164 54.000 -0.066 0.000 0.843 11 D CB 2.089 42.855 40.800 -0.057 0.000 1.097 11 D HN 0.138 nan 8.370 nan 0.000 0.531 12 P HA 0.278 nan 4.420 nan 0.000 0.277 12 P C -2.145 175.120 177.300 -0.058 0.000 1.240 12 P CA -1.353 61.707 63.100 -0.067 0.000 0.798 12 P CB 0.802 32.460 31.700 -0.070 0.000 0.979 13 P HA -0.072 nan 4.420 nan 0.000 0.225 13 P C 0.844 178.131 177.300 -0.022 0.000 1.156 13 P CA 1.234 64.316 63.100 -0.031 0.000 0.787 13 P CB 0.158 31.845 31.700 -0.021 0.000 0.802 14 S N -4.072 111.616 115.700 -0.019 0.000 2.483 14 S HA 0.147 4.617 4.470 -0.000 0.000 0.280 14 S C -0.059 174.545 174.600 0.007 0.000 1.059 14 S CA -0.463 57.735 58.200 -0.003 0.000 1.359 14 S CB 0.055 63.256 63.200 0.002 0.000 1.171 14 S HN -0.154 nan 8.310 nan 0.000 0.625 15 D N 1.420 121.819 120.400 -0.002 0.000 2.787 15 D HA 0.460 5.100 4.640 -0.000 0.000 0.246 15 D C -1.288 175.005 176.300 -0.013 0.000 1.150 15 D CA -0.246 53.763 54.000 0.016 0.000 0.864 15 D CB 2.171 42.984 40.800 0.022 0.000 1.481 15 D HN 0.253 nan 8.370 nan 0.000 0.509 16 L N 2.041 123.268 121.223 0.006 0.000 2.272 16 L HA 0.367 4.707 4.340 -0.000 0.000 0.289 16 L C 0.332 177.166 176.870 -0.060 0.000 1.032 16 L CA -0.487 54.294 54.840 -0.098 0.000 0.810 16 L CB 1.204 43.184 42.059 -0.131 0.000 1.205 16 L HN 0.006 nan 8.230 nan 0.000 0.422 17 K N 3.705 123.984 120.400 -0.202 0.000 2.206 17 K HA 0.529 4.849 4.320 -0.000 0.000 0.264 17 K C -1.362 175.096 176.600 -0.236 0.000 0.967 17 K CA -0.455 55.812 56.287 -0.034 0.000 0.844 17 K CB 1.592 34.090 32.500 -0.003 0.000 1.099 17 K HN 0.221 nan 8.250 nan 0.000 0.441 18 F N 2.305 122.424 119.950 0.282 0.000 2.427 18 F HA 0.283 4.810 4.527 -0.000 0.000 0.348 18 F C 0.261 176.215 175.800 0.258 0.000 1.125 18 F CA -1.033 57.137 58.000 0.282 0.000 0.989 18 F CB 1.330 40.552 39.000 0.371 0.000 1.165 18 F HN 0.179 nan 8.300 nan 0.000 0.442 19 K N 2.556 123.065 120.400 0.182 0.000 2.285 19 K HA 0.538 4.858 4.320 -0.000 0.000 0.286 19 K C 0.417 176.764 176.600 -0.421 0.000 1.072 19 K CA -0.131 56.136 56.287 -0.034 0.000 0.913 19 K CB 0.673 33.142 32.500 -0.052 0.000 1.067 19 K HN 0.728 nan 8.250 nan 0.000 0.479 20 G N 4.427 112.719 108.800 -0.847 0.000 2.683 20 G HA2 0.216 4.176 3.960 -0.000 0.000 0.260 20 G HA3 0.216 4.176 3.960 -0.000 0.000 0.260 20 G C -1.919 172.608 174.900 -0.621 0.000 1.238 20 G CA -0.981 43.271 45.100 -1.414 0.000 0.934 20 G HN 0.645 nan 8.290 nan 0.000 0.534 21 P HA 0.215 nan 4.420 nan 0.000 0.274 21 P C -0.801 175.995 177.300 -0.841 0.000 1.260 21 P CA -0.138 62.623 63.100 -0.566 0.000 0.793 21 P CB 0.507 32.060 31.700 -0.246 0.000 1.048 22 F N -1.695 118.093 119.950 -0.270 0.000 2.814 22 F HA 0.137 4.664 4.527 -0.000 0.000 0.326 22 F C 1.732 177.372 175.800 -0.266 0.000 1.159 22 F CA -0.185 57.615 58.000 -0.334 0.000 1.234 22 F CB -0.569 37.993 39.000 -0.730 0.000 1.016 22 F HN 0.174 nan 8.300 nan 0.000 0.510 23 T N -4.084 110.434 114.554 -0.061 0.000 3.081 23 T HA 0.043 4.393 4.350 -0.000 0.000 0.255 23 T C 0.364 175.056 174.700 -0.014 0.000 1.113 23 T CA 0.411 62.488 62.100 -0.037 0.000 1.082 23 T CB 0.349 69.191 68.868 -0.044 0.000 0.939 23 T HN 0.079 nan 8.240 nan 0.000 0.506 24 D N 0.169 120.559 120.400 -0.016 0.000 2.531 24 D HA 0.401 5.041 4.640 -0.000 0.000 0.244 24 D C -0.580 175.743 176.300 0.039 0.000 1.090 24 D CA -0.932 53.072 54.000 0.005 0.000 0.989 24 D CB 2.405 43.196 40.800 -0.015 0.000 1.433 24 D HN -0.080 nan 8.370 nan 0.000 0.492 25 V N 1.158 121.102 119.914 0.050 0.000 2.694 25 V HA 0.137 4.257 4.120 -0.000 0.000 0.306 25 V C 0.147 176.293 176.094 0.085 0.000 1.054 25 V CA 0.057 62.405 62.300 0.080 0.000 1.161 25 V CB 0.977 32.841 31.823 0.069 0.000 0.916 25 V HN 0.301 nan 8.190 nan 0.000 0.490 26 V N 4.755 124.759 119.914 0.150 0.000 2.444 26 V HA 0.400 4.520 4.120 -0.000 0.000 0.294 26 V C 0.162 176.424 176.094 0.281 0.000 1.022 26 V CA -0.424 61.984 62.300 0.179 0.000 0.850 26 V CB 2.021 33.987 31.823 0.238 0.000 0.992 26 V HN 0.984 nan 8.190 nan 0.000 0.426 27 T N 3.387 118.052 114.554 0.185 0.000 2.867 27 T HA 0.622 4.972 4.350 -0.000 0.000 0.282 27 T C -0.021 174.724 174.700 0.075 0.000 1.000 27 T CA -0.396 61.809 62.100 0.175 0.000 1.042 27 T CB 1.625 70.549 68.868 0.092 0.000 0.973 27 T HN 0.674 nan 8.240 nan 0.000 0.465 28 T N 3.013 117.557 114.554 -0.017 0.000 2.907 28 T HA 0.483 4.833 4.350 -0.000 0.000 0.292 28 T C -0.464 174.135 174.700 -0.168 0.000 1.043 28 T CA -0.937 61.022 62.100 -0.235 0.000 1.003 28 T CB 1.183 69.631 68.868 -0.701 0.000 1.084 28 T HN 0.400 nan 8.240 nan 0.000 0.483 29 N N 1.605 120.207 118.700 -0.164 0.000 2.405 29 N HA 0.557 5.297 4.740 -0.000 0.000 0.299 29 N C -1.377 174.039 175.510 -0.156 0.000 1.075 29 N CA -0.623 52.349 53.050 -0.129 0.000 0.884 29 N CB 1.980 40.413 38.487 -0.089 0.000 1.194 29 N HN 0.383 nan 8.380 nan 0.000 0.491 30 L N 1.809 122.941 121.223 -0.152 0.000 2.319 30 L HA 0.403 4.743 4.340 -0.000 0.000 0.281 30 L C -0.385 176.397 176.870 -0.147 0.000 1.005 30 L CA -0.420 54.322 54.840 -0.163 0.000 0.828 30 L CB 0.657 42.596 42.059 -0.200 0.000 1.227 30 L HN 0.282 nan 8.230 nan 0.000 0.415 31 K N 6.146 126.470 120.400 -0.127 0.000 2.227 31 K HA 0.507 4.827 4.320 -0.000 0.000 0.280 31 K C -1.181 175.338 176.600 -0.136 0.000 1.041 31 K CA -0.388 55.830 56.287 -0.116 0.000 0.905 31 K CB 1.043 33.493 32.500 -0.084 0.000 1.068 31 K HN 0.594 nan 8.250 nan 0.000 0.470 32 L N 3.940 125.064 121.223 -0.166 0.000 2.318 32 L HA 0.273 4.613 4.340 -0.000 0.000 0.277 32 L C -0.178 176.622 176.870 -0.118 0.000 1.008 32 L CA -0.571 54.156 54.840 -0.188 0.000 0.846 32 L CB 1.363 43.203 42.059 -0.366 0.000 1.220 32 L HN 0.545 nan 8.230 nan 0.000 0.423 33 Q N 3.415 123.170 119.800 -0.074 0.000 2.293 33 Q HA 0.219 4.559 4.340 -0.000 0.000 0.261 33 Q C -0.979 175.011 176.000 -0.015 0.000 0.960 33 Q CA -0.605 55.177 55.803 -0.036 0.000 0.882 33 Q CB 2.068 30.789 28.738 -0.028 0.000 1.275 33 Q HN 0.492 nan 8.270 nan 0.000 0.445 34 N N 6.025 124.730 118.700 0.009 0.000 2.678 34 N HA 0.216 4.955 4.740 -0.000 0.000 0.231 34 N C -2.030 173.505 175.510 0.042 0.000 1.038 34 N CA -2.087 50.986 53.050 0.038 0.000 0.932 34 N CB 1.168 39.693 38.487 0.063 0.000 1.176 34 N HN 0.442 nan 8.380 nan 0.000 0.511 35 P HA -0.017 nan 4.420 nan 0.000 0.241 35 P C 0.246 177.577 177.300 0.051 0.000 1.191 35 P CA 0.345 63.468 63.100 0.038 0.000 0.771 35 P CB 0.160 31.878 31.700 0.030 0.000 0.929 36 S N 0.907 116.654 115.700 0.080 0.000 2.686 36 S HA 0.192 4.662 4.470 -0.000 0.000 0.270 36 S C 0.788 175.427 174.600 0.065 0.000 1.194 36 S CA -0.344 57.911 58.200 0.093 0.000 0.990 36 S CB 0.404 63.718 63.200 0.190 0.000 1.029 36 S HN -0.041 nan 8.310 nan 0.000 0.560 37 D N -0.835 119.586 120.400 0.034 0.000 2.342 37 D HA 0.176 4.816 4.640 -0.000 0.000 0.221 37 D C 0.267 176.567 176.300 0.001 0.000 1.101 37 D CA -0.157 53.847 54.000 0.007 0.000 0.837 37 D CB -0.244 40.546 40.800 -0.016 0.000 0.938 37 D HN 0.433 nan 8.370 nan 0.000 0.508 38 R N -0.184 120.339 120.500 0.038 0.000 2.795 38 R HA 0.438 4.778 4.340 -0.000 0.000 0.275 38 R C -0.403 175.979 176.300 0.136 0.000 0.981 38 R CA -0.910 55.220 56.100 0.049 0.000 0.917 38 R CB 2.096 32.373 30.300 -0.037 0.000 1.202 38 R HN -0.161 nan 8.270 nan 0.000 0.469 39 K N 0.833 121.301 120.400 0.112 0.000 2.355 39 K HA 0.253 4.573 4.320 -0.000 0.000 0.270 39 K C -0.670 176.037 176.600 0.179 0.000 1.003 39 K CA -0.001 56.356 56.287 0.116 0.000 0.957 39 K CB 0.876 33.418 32.500 0.070 0.000 0.939 39 K HN 0.151 nan 8.250 nan 0.000 0.482 40 V N 3.116 123.116 119.914 0.143 0.000 2.577 40 V HA 0.183 4.303 4.120 -0.000 0.000 0.303 40 V C -0.466 175.701 176.094 0.122 0.000 1.042 40 V CA -1.034 61.332 62.300 0.110 0.000 0.872 40 V CB 1.617 33.484 31.823 0.075 0.000 0.998 40 V HN 0.905 nan 8.190 nan 0.000 0.423 41 C N 5.748 125.081 119.300 0.054 0.000 2.463 41 C HA 0.766 5.226 4.460 -0.000 0.000 0.380 41 C C -0.065 175.099 174.990 0.289 0.000 1.264 41 C CA -0.624 58.432 59.018 0.065 0.000 2.161 41 C CB -0.280 27.346 27.740 -0.190 0.000 2.515 41 C HN 0.813 nan 8.230 nan 0.000 0.565 42 F N 1.213 121.339 119.950 0.293 0.000 2.588 42 F HA 0.818 5.345 4.527 -0.000 0.000 0.310 42 F C -0.777 175.175 175.800 0.252 0.000 1.082 42 F CA -1.198 56.965 58.000 0.272 0.000 0.929 42 F CB 1.298 40.370 39.000 0.119 0.000 1.254 42 F HN 0.574 nan 8.300 nan 0.000 0.455 43 K N 2.662 123.160 120.400 0.163 0.000 2.498 43 K HA 0.756 5.075 4.320 -0.000 0.000 0.254 43 K C -2.411 174.231 176.600 0.070 0.000 0.933 43 K CA -0.780 55.455 56.287 -0.088 0.000 0.806 43 K CB 2.539 34.673 32.500 -0.610 0.000 1.301 43 K HN 0.712 nan 8.250 nan 0.000 0.432 44 V N 3.758 123.733 119.914 0.102 0.000 2.435 44 V HA 0.483 4.603 4.120 -0.000 0.000 0.290 44 V C -0.590 175.527 176.094 0.039 0.000 1.030 44 V CA -0.699 61.685 62.300 0.140 0.000 0.881 44 V CB 1.314 33.276 31.823 0.231 0.000 0.983 44 V HN 0.785 nan 8.190 nan 0.000 0.445 45 K N 1.928 122.333 120.400 0.008 0.000 2.395 45 K HA 0.827 5.147 4.320 -0.000 0.000 0.247 45 K C -0.823 175.635 176.600 -0.237 0.000 0.973 45 K CA -0.759 55.469 56.287 -0.098 0.000 0.828 45 K CB 2.460 34.891 32.500 -0.114 0.000 1.272 45 K HN 0.649 nan 8.250 nan 0.000 0.439 46 T N -0.505 113.827 114.554 -0.370 0.000 2.923 46 T HA 0.147 4.497 4.350 -0.000 0.000 0.311 46 T C 0.684 175.160 174.700 -0.374 0.000 1.183 46 T CA -0.509 61.220 62.100 -0.618 0.000 1.020 46 T CB 1.396 69.533 68.868 -1.218 0.000 1.165 46 T HN 0.745 nan 8.240 nan 0.000 0.482 47 T N 0.790 115.140 114.554 -0.339 0.000 3.055 47 T HA 0.302 4.652 4.350 -0.000 0.000 0.265 47 T C 0.934 175.506 174.700 -0.214 0.000 1.111 47 T CA 0.598 62.576 62.100 -0.204 0.000 1.118 47 T CB 0.040 68.838 68.868 -0.116 0.000 0.909 47 T HN 0.753 nan 8.240 nan 0.000 0.501 48 A N 2.364 125.000 122.820 -0.307 0.000 3.297 48 A HA 0.577 4.897 4.320 -0.000 0.000 0.304 48 A C -1.319 176.160 177.584 -0.176 0.000 0.963 48 A CA -1.303 50.551 52.037 -0.305 0.000 0.935 48 A CB 0.747 19.321 19.000 -0.710 0.000 1.093 48 A HN 0.205 nan 8.150 nan 0.000 0.480 49 P HA -0.224 nan 4.420 nan 0.000 0.217 49 P C 1.152 178.424 177.300 -0.046 0.000 1.148 49 P CA 1.159 64.209 63.100 -0.084 0.000 0.828 49 P CB 0.118 31.765 31.700 -0.089 0.000 0.783 50 R N -0.661 119.791 120.500 -0.080 0.000 2.235 50 R HA 0.053 4.393 4.340 -0.000 0.000 0.213 50 R C 2.267 178.493 176.300 -0.122 0.000 1.059 50 R CA 0.532 56.584 56.100 -0.079 0.000 0.997 50 R CB -0.201 30.052 30.300 -0.078 0.000 0.884 50 R HN 0.164 nan 8.270 nan 0.000 0.462 51 R N -0.484 119.895 120.500 -0.202 0.000 2.300 51 R HA 0.137 4.477 4.340 -0.000 0.000 0.199 51 R C -0.248 175.688 176.300 -0.606 0.000 0.920 51 R CA 0.521 56.362 56.100 -0.433 0.000 1.046 51 R CB 0.476 30.397 30.300 -0.632 0.000 0.984 51 R HN 0.129 nan 8.270 nan 0.000 0.493 52 Y N -1.930 118.338 120.300 -0.053 0.000 2.581 52 Y HA 0.317 4.867 4.550 -0.000 0.000 0.345 52 Y C -0.468 175.471 175.900 0.065 0.000 1.036 52 Y CA -1.086 57.043 58.100 0.048 0.000 1.042 52 Y CB 1.729 40.299 38.460 0.184 0.000 1.289 52 Y HN -0.210 nan 8.280 nan 0.000 0.471 53 C N 2.499 121.960 119.300 0.268 0.000 2.408 53 C HA 0.911 5.371 4.460 -0.000 0.000 0.321 53 C C -1.236 173.886 174.990 0.221 0.000 1.245 53 C CA -0.473 58.658 59.018 0.189 0.000 1.523 53 C CB -0.223 27.593 27.740 0.126 0.000 2.178 53 C HN 0.583 nan 8.230 nan 0.000 0.488 54 V N 6.983 127.009 119.914 0.188 0.000 2.531 54 V HA 0.637 4.757 4.120 -0.000 0.000 0.301 54 V C -0.341 175.833 176.094 0.134 0.000 1.034 54 V CA -0.523 61.883 62.300 0.177 0.000 0.865 54 V CB 1.641 33.601 31.823 0.228 0.000 0.995 54 V HN 0.850 nan 8.190 nan 0.000 0.424 55 R N 5.216 125.785 120.500 0.115 0.000 2.502 55 R HA 0.469 4.809 4.340 -0.000 0.000 0.298 55 R C -2.898 173.468 176.300 0.109 0.000 1.018 55 R CA -1.572 54.590 56.100 0.103 0.000 0.899 55 R CB 2.915 33.266 30.300 0.083 0.000 1.181 55 R HN 0.460 nan 8.270 nan 0.000 0.444 56 P HA 0.056 nan 4.420 nan 0.000 0.277 56 P C -0.472 176.952 177.300 0.207 0.000 1.240 56 P CA -0.425 62.771 63.100 0.161 0.000 0.798 56 P CB 0.853 32.669 31.700 0.194 0.000 0.979 57 N N -0.289 118.493 118.700 0.136 0.000 2.336 57 N HA 0.006 4.746 4.740 -0.000 0.000 0.189 57 N C -0.010 175.551 175.510 0.084 0.000 1.113 57 N CA -0.126 53.007 53.050 0.138 0.000 0.858 57 N CB -0.228 38.307 38.487 0.080 0.000 0.970 57 N HN 0.458 nan 8.380 nan 0.000 0.471 58 S N -3.222 112.451 115.700 -0.044 0.000 2.611 58 S HA 0.838 5.308 4.470 -0.000 0.000 0.268 58 S C -0.369 173.758 174.600 -0.787 0.000 1.156 58 S CA -0.259 57.660 58.200 -0.468 0.000 0.817 58 S CB 1.765 64.830 63.200 -0.226 0.000 1.122 58 S HN 0.659 nan 8.310 nan 0.000 0.466 59 G N -0.548 107.518 108.800 -1.225 0.000 2.344 59 G HA2 0.482 4.442 3.960 -0.000 0.000 0.282 59 G HA3 0.482 4.442 3.960 -0.000 0.000 0.282 59 G C -2.105 172.545 174.900 -0.417 0.000 1.281 59 G CA 0.094 44.820 45.100 -0.624 0.000 0.877 59 G HN 1.550 nan 8.290 nan 0.000 0.494 60 V N 0.365 120.264 119.914 -0.025 0.000 2.709 60 V HA 0.663 4.783 4.120 -0.000 0.000 0.308 60 V C -0.526 175.684 176.094 0.194 0.000 1.062 60 V CA -0.561 61.790 62.300 0.086 0.000 0.901 60 V CB 1.750 33.590 31.823 0.029 0.000 1.003 60 V HN 0.677 nan 8.190 nan 0.000 0.425 61 I N 2.740 123.435 120.570 0.209 0.000 2.410 61 I HA 0.406 4.576 4.170 -0.000 0.000 0.286 61 I C -0.499 175.685 176.117 0.113 0.000 1.009 61 I CA -0.600 60.802 61.300 0.171 0.000 1.111 61 I CB 1.600 39.701 38.000 0.167 0.000 1.262 61 I HN 0.476 nan 8.210 nan 0.000 0.443 62 D N 8.282 128.733 120.400 0.085 0.000 2.400 62 D HA 0.121 4.761 4.640 -0.000 0.000 0.238 62 D C -2.198 174.139 176.300 0.062 0.000 1.157 62 D CA -0.864 53.175 54.000 0.064 0.000 0.889 62 D CB 0.473 41.302 40.800 0.049 0.000 1.199 62 D HN 0.229 nan 8.370 nan 0.000 0.436 63 P HA 0.065 nan 4.420 nan 0.000 0.266 63 P C 0.834 178.159 177.300 0.041 0.000 1.195 63 P CA 0.307 63.439 63.100 0.054 0.000 0.768 63 P CB 0.643 32.367 31.700 0.041 0.000 0.838 64 G N 1.257 110.081 108.800 0.039 0.000 2.234 64 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 64 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 64 G C 0.491 175.406 174.900 0.024 0.000 0.987 64 G CA 0.351 45.468 45.100 0.028 0.000 0.625 64 G HN 0.629 nan 8.290 nan 0.000 0.532 65 S N -0.697 115.020 115.700 0.030 0.000 2.738 65 S HA 0.828 5.298 4.470 -0.000 0.000 0.284 65 S C -0.193 174.417 174.600 0.017 0.000 1.146 65 S CA 0.136 58.352 58.200 0.026 0.000 0.997 65 S CB 1.824 65.047 63.200 0.038 0.000 1.081 65 S HN 1.077 nan 8.310 nan 0.000 0.553 66 I N 1.233 121.809 120.570 0.010 0.000 2.607 66 I HA 0.614 4.784 4.170 -0.000 0.000 0.290 66 I C -1.541 174.570 176.117 -0.010 0.000 1.129 66 I CA -0.699 60.595 61.300 -0.011 0.000 1.042 66 I CB 1.600 39.589 38.000 -0.018 0.000 1.242 66 I HN 0.441 nan 8.210 nan 0.000 0.421 67 V N 2.588 122.477 119.914 -0.042 0.000 2.656 67 V HA 0.696 4.816 4.120 -0.000 0.000 0.307 67 V C -0.482 175.557 176.094 -0.092 0.000 1.051 67 V CA -0.177 62.100 62.300 -0.038 0.000 0.893 67 V CB 1.509 33.335 31.823 0.005 0.000 0.999 67 V HN 0.737 nan 8.190 nan 0.000 0.426 68 T N 4.500 119.022 114.554 -0.054 0.000 2.758 68 T HA 0.588 4.938 4.350 -0.000 0.000 0.285 68 T C -0.239 174.430 174.700 -0.052 0.000 0.981 68 T CA -0.253 61.806 62.100 -0.069 0.000 0.965 68 T CB 1.330 70.170 68.868 -0.047 0.000 0.927 68 T HN 0.710 nan 8.240 nan 0.000 0.448 69 V N 3.441 123.303 119.914 -0.086 0.000 2.407 69 V HA 0.441 4.561 4.120 -0.000 0.000 0.278 69 V C 0.504 176.574 176.094 -0.040 0.000 1.037 69 V CA -0.619 61.654 62.300 -0.046 0.000 0.900 69 V CB 1.726 33.500 31.823 -0.082 0.000 0.983 69 V HN 0.901 nan 8.190 nan 0.000 0.459 70 S N 4.717 120.422 115.700 0.007 0.000 2.452 70 S HA 0.519 4.989 4.470 -0.000 0.000 0.284 70 S C -0.600 174.028 174.600 0.047 0.000 1.171 70 S CA -0.513 57.697 58.200 0.017 0.000 1.064 70 S CB 0.826 64.049 63.200 0.038 0.000 0.967 70 S HN 0.491 nan 8.310 nan 0.000 0.484 71 V N 7.466 127.407 119.914 0.045 0.000 2.334 71 V HA 0.414 4.534 4.120 -0.000 0.000 0.281 71 V C -0.194 176.096 176.094 0.327 0.000 1.016 71 V CA -0.393 61.984 62.300 0.129 0.000 0.832 71 V CB 1.009 32.779 31.823 -0.088 0.000 0.999 71 V HN 0.923 nan 8.190 nan 0.000 0.439 72 M N 5.740 125.543 119.600 0.338 0.000 2.055 72 M HA 0.412 4.892 4.480 -0.000 0.000 0.346 72 M C -0.730 175.746 176.300 0.294 0.000 1.074 72 M CA -0.635 54.842 55.300 0.295 0.000 1.009 72 M CB 1.442 34.150 32.600 0.180 0.000 1.423 72 M HN 0.512 nan 8.290 nan 0.000 0.410 73 L N 4.920 126.301 121.223 0.263 0.000 2.369 73 L HA 0.192 4.532 4.340 -0.000 0.000 0.279 73 L C 0.028 176.877 176.870 -0.035 0.000 1.108 73 L CA 0.222 55.011 54.840 -0.085 0.000 0.852 73 L CB 0.308 42.187 42.059 -0.300 0.000 1.169 73 L HN 0.497 nan 8.230 nan 0.000 0.452 74 Q N 6.684 126.400 119.800 -0.139 0.000 2.392 74 Q HA 0.254 4.594 4.340 -0.000 0.000 0.262 74 Q C -2.157 173.899 176.000 0.093 0.000 1.003 74 Q CA -1.728 54.052 55.803 -0.039 0.000 0.888 74 Q CB 0.008 28.688 28.738 -0.097 0.000 1.260 74 Q HN 0.485 nan 8.270 nan 0.000 0.435 75 P HA 0.229 nan 4.420 nan 0.000 0.271 75 P C -0.794 176.685 177.300 0.298 0.000 1.218 75 P CA 0.035 63.258 63.100 0.204 0.000 0.780 75 P CB 0.319 32.074 31.700 0.091 0.000 0.901 76 F N -1.832 118.114 119.950 -0.006 0.000 2.741 76 F HA 0.410 4.937 4.527 -0.000 0.000 0.311 76 F C -0.988 174.840 175.800 0.046 0.000 1.149 76 F CA -1.361 56.632 58.000 -0.012 0.000 0.930 76 F CB 0.651 39.609 39.000 -0.071 0.000 1.312 76 F HN -0.018 nan 8.300 nan 0.000 0.450 77 D N 2.279 122.686 120.400 0.012 0.000 2.357 77 D HA 0.027 4.667 4.640 -0.000 0.000 0.265 77 D C -0.964 175.324 176.300 -0.021 0.000 1.334 77 D CA 0.518 54.499 54.000 -0.032 0.000 0.984 77 D CB -0.223 40.604 40.800 0.046 0.000 1.077 77 D HN 0.532 nan 8.370 nan 0.000 0.514 78 Y N 3.099 123.182 120.300 -0.362 0.000 2.436 78 Y HA 0.208 4.758 4.550 -0.000 0.000 0.336 78 Y C -0.282 175.624 175.900 0.009 0.000 1.049 78 Y CA -0.831 57.120 58.100 -0.247 0.000 1.294 78 Y CB 0.589 38.908 38.460 -0.235 0.000 1.179 78 Y HN 0.168 nan 8.280 nan 0.000 0.520 79 D N 9.297 129.479 120.400 -0.363 0.000 2.427 79 D HA 0.261 4.901 4.640 -0.000 0.000 0.226 79 D C -1.957 173.907 176.300 -0.728 0.000 1.076 79 D CA -2.592 51.161 54.000 -0.412 0.000 0.849 79 D CB 1.612 42.321 40.800 -0.153 0.000 1.052 79 D HN 0.385 nan 8.370 nan 0.000 0.515 80 P HA -0.094 nan 4.420 nan 0.000 0.225 80 P C 0.476 177.645 177.300 -0.218 0.000 1.148 80 P CA 0.543 63.262 63.100 -0.634 0.000 0.779 80 P CB 0.529 32.086 31.700 -0.237 0.000 0.780 81 N N -0.141 118.451 118.700 -0.179 0.000 2.463 81 N HA -0.031 4.709 4.740 -0.000 0.000 0.181 81 N C 0.717 176.186 175.510 -0.069 0.000 1.078 81 N CA 0.464 53.462 53.050 -0.086 0.000 0.902 81 N CB 0.064 38.511 38.487 -0.068 0.000 0.970 81 N HN 0.381 nan 8.380 nan 0.000 0.451 82 E N 1.504 121.651 120.200 -0.088 0.000 2.130 82 E HA 0.116 4.466 4.350 -0.000 0.000 0.284 82 E C -0.670 175.897 176.600 -0.056 0.000 1.018 82 E CA -0.465 55.898 56.400 -0.061 0.000 0.817 82 E CB 0.686 30.358 29.700 -0.047 0.000 1.078 82 E HN -0.226 nan 8.360 nan 0.000 0.396 83 K N 1.740 122.098 120.400 -0.069 0.000 2.118 83 K HA 0.181 4.501 4.320 -0.000 0.000 0.267 83 K C -0.488 175.982 176.600 -0.216 0.000 0.991 83 K CA -0.396 55.831 56.287 -0.100 0.000 0.916 83 K CB 1.601 34.066 32.500 -0.058 0.000 1.041 83 K HN 0.367 nan 8.250 nan 0.000 0.455 84 S N 1.995 117.457 115.700 -0.395 0.000 2.562 84 S HA 0.082 4.552 4.470 -0.000 0.000 0.281 84 S C 0.637 175.014 174.600 -0.371 0.000 1.333 84 S CA 0.023 57.830 58.200 -0.656 0.000 1.052 84 S CB 0.406 62.832 63.200 -1.290 0.000 0.884 84 S HN 0.592 nan 8.310 nan 0.000 0.506 85 K N 2.232 122.436 120.400 -0.328 0.000 2.358 85 K HA 0.193 4.513 4.320 -0.000 0.000 0.197 85 K C -0.039 176.560 176.600 -0.002 0.000 1.025 85 K CA -0.033 56.180 56.287 -0.123 0.000 1.104 85 K CB 0.061 32.525 32.500 -0.060 0.000 0.855 85 K HN 0.799 nan 8.250 nan 0.000 0.531 86 H N 0.492 119.514 119.070 -0.080 0.000 2.707 86 H HA 0.152 4.708 4.556 -0.000 0.000 0.359 86 H C -0.394 174.936 175.328 0.004 0.000 1.113 86 H CA 0.030 56.067 56.048 -0.018 0.000 1.422 86 H CB 0.872 30.693 29.762 0.098 0.000 1.443 86 H HN -0.105 nan 8.280 nan 0.000 0.591 87 K N 1.802 122.255 120.400 0.088 0.000 2.482 87 K HA 0.405 4.725 4.320 -0.000 0.000 0.257 87 K C -1.458 175.102 176.600 -0.068 0.000 0.969 87 K CA -0.756 55.575 56.287 0.074 0.000 0.842 87 K CB 2.101 34.619 32.500 0.029 0.000 1.359 87 K HN 0.264 nan 8.250 nan 0.000 0.441 88 F N 1.084 121.009 119.950 -0.042 0.000 2.593 88 F HA 0.561 5.088 4.527 -0.000 0.000 0.320 88 F C -0.320 175.455 175.800 -0.041 0.000 1.060 88 F CA -0.861 57.100 58.000 -0.065 0.000 0.940 88 F CB 2.138 41.092 39.000 -0.078 0.000 1.268 88 F HN 0.286 nan 8.300 nan 0.000 0.475 89 M N 2.794 122.471 119.600 0.128 0.000 2.267 89 M HA 0.609 5.089 4.480 -0.000 0.000 0.289 89 M C -2.141 174.213 176.300 0.090 0.000 1.043 89 M CA -0.591 54.752 55.300 0.071 0.000 0.928 89 M CB 1.530 34.133 32.600 0.005 0.000 1.613 89 M HN 0.263 nan 8.290 nan 0.000 0.450 90 V N 5.312 125.272 119.914 0.076 0.000 2.333 90 V HA 0.365 4.485 4.120 -0.000 0.000 0.274 90 V C -0.337 175.799 176.094 0.071 0.000 1.028 90 V CA -0.451 61.897 62.300 0.080 0.000 0.851 90 V CB 1.203 33.053 31.823 0.045 0.000 1.000 90 V HN 0.819 nan 8.190 nan 0.000 0.456 91 Q N 3.165 123.011 119.800 0.076 0.000 2.271 91 Q HA 0.666 5.006 4.340 -0.000 0.000 0.258 91 Q C -0.096 176.028 176.000 0.206 0.000 0.936 91 Q CA -0.421 55.426 55.803 0.073 0.000 0.909 91 Q CB 2.473 31.182 28.738 -0.048 0.000 1.253 91 Q HN 0.915 nan 8.270 nan 0.000 0.440 92 T N -0.497 114.185 114.554 0.214 0.000 2.896 92 T HA 0.829 5.179 4.350 -0.000 0.000 0.297 92 T C -0.681 174.093 174.700 0.124 0.000 1.108 92 T CA -0.754 61.486 62.100 0.234 0.000 1.004 92 T CB 1.557 70.474 68.868 0.082 0.000 1.159 92 T HN 0.598 nan 8.240 nan 0.000 0.499 93 I N 0.426 120.996 120.570 -0.001 0.000 2.841 93 I HA 0.568 4.738 4.170 -0.000 0.000 0.298 93 I C -1.445 174.542 176.117 -0.216 0.000 1.304 93 I CA -1.520 59.686 61.300 -0.157 0.000 1.019 93 I CB 1.820 39.703 38.000 -0.195 0.000 1.282 93 I HN 0.774 nan 8.210 nan 0.000 0.432 94 F N 4.723 124.654 119.950 -0.031 0.000 2.518 94 F HA 0.414 4.941 4.527 -0.000 0.000 0.359 94 F C 1.117 176.869 175.800 -0.080 0.000 1.118 94 F CA -0.072 57.908 58.000 -0.033 0.000 1.287 94 F CB 0.830 39.817 39.000 -0.022 0.000 1.132 94 F HN 0.481 nan 8.300 nan 0.000 0.587 95 A N 5.374 128.277 122.820 0.137 0.000 2.492 95 A HA 0.357 4.677 4.320 -0.000 0.000 0.254 95 A C -1.962 175.626 177.584 0.006 0.000 1.091 95 A CA -1.168 50.878 52.037 0.014 0.000 0.768 95 A CB -0.672 18.337 19.000 0.015 0.000 1.028 95 A HN 0.495 nan 8.150 nan 0.000 0.498 96 P HA 0.473 nan 4.420 nan 0.000 0.277 96 P C -2.288 174.989 177.300 -0.038 0.000 1.271 96 P CA -1.067 62.008 63.100 -0.043 0.000 0.795 96 P CB -0.720 30.938 31.700 -0.071 0.000 1.101 101 D N 0.812 121.200 120.400 -0.020 0.000 2.787 101 D HA 0.394 5.034 4.640 -0.000 0.000 0.246 101 D C 0.494 176.782 176.300 -0.020 0.000 1.150 101 D CA -0.323 53.670 54.000 -0.011 0.000 0.864 101 D CB 1.445 42.245 40.800 -0.000 0.000 1.481 101 D HN 0.020 nan 8.370 nan 0.000 0.509 102 M N 1.844 121.443 119.600 -0.001 0.000 2.254 102 M HA -0.063 4.417 4.480 -0.000 0.000 0.265 102 M C 1.516 177.879 176.300 0.104 0.000 1.066 102 M CA 0.866 56.171 55.300 0.008 0.000 1.123 102 M CB -0.479 32.162 32.600 0.067 0.000 1.388 102 M HN 0.453 nan 8.290 nan 0.000 0.425 103 E N 0.976 121.246 120.200 0.116 0.000 2.033 103 E HA -0.153 4.197 4.350 -0.000 0.000 0.199 103 E C 2.133 178.791 176.600 0.096 0.000 1.011 103 E CA 1.791 58.270 56.400 0.133 0.000 0.815 103 E CB -0.551 29.194 29.700 0.075 0.000 0.755 103 E HN 0.468 nan 8.360 nan 0.000 0.451 104 A N 0.931 123.772 122.820 0.036 0.000 1.948 104 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 104 A C 2.654 180.223 177.584 -0.026 0.000 1.177 104 A CA 1.782 53.824 52.037 0.009 0.000 0.636 104 A CB -0.725 18.270 19.000 -0.008 0.000 0.815 104 A HN 0.154 nan 8.150 nan 0.000 0.449 105 V N -2.185 117.674 119.914 -0.091 0.000 2.295 105 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 105 V C 2.271 178.190 176.094 -0.291 0.000 1.049 105 V CA 1.965 64.114 62.300 -0.251 0.000 1.024 105 V CB -1.020 30.557 31.823 -0.410 0.000 0.648 105 V HN 0.827 nan 8.190 nan 0.000 0.447 106 W N 1.019 122.311 121.300 -0.014 0.000 2.388 106 W HA -0.134 4.526 4.660 -0.000 0.000 0.294 106 W C 2.513 179.028 176.519 -0.007 0.000 1.212 106 W CA 1.306 58.643 57.345 -0.013 0.000 1.271 106 W CB -0.223 29.226 29.460 -0.019 0.000 1.126 106 W HN 0.279 nan 8.180 nan 0.000 0.535 107 K N -0.031 120.473 120.400 0.174 0.000 2.217 107 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 107 K C 1.534 178.174 176.600 0.066 0.000 1.051 107 K CA 1.310 57.662 56.287 0.109 0.000 0.952 107 K CB -0.302 32.243 32.500 0.076 0.000 0.736 107 K HN -0.002 nan 8.250 nan 0.000 0.453 108 E N 1.022 121.242 120.200 0.034 0.000 2.371 108 E HA 0.091 4.441 4.350 -0.000 0.000 0.194 108 E C 0.088 176.694 176.600 0.011 0.000 1.012 108 E CA 0.292 56.698 56.400 0.010 0.000 0.860 108 E CB 0.242 29.932 29.700 -0.016 0.000 0.811 108 E HN 0.437 nan 8.360 nan 0.000 0.502 109 A N 1.957 124.790 122.820 0.022 0.000 2.548 109 A HA -0.004 4.316 4.320 -0.000 0.000 0.247 109 A C 0.169 177.786 177.584 0.054 0.000 1.067 109 A CA 0.401 52.457 52.037 0.031 0.000 0.757 109 A CB 0.001 19.051 19.000 0.084 0.000 0.996 109 A HN -0.047 nan 8.150 nan 0.000 0.504 110 K N 3.681 124.106 120.400 0.041 0.000 2.144 110 K HA 0.295 4.615 4.320 -0.000 0.000 0.270 110 K C -1.614 175.017 176.600 0.052 0.000 1.005 110 K CA -1.722 54.590 56.287 0.042 0.000 0.932 110 K CB 0.993 33.513 32.500 0.033 0.000 1.021 110 K HN 0.448 nan 8.250 nan 0.000 0.462 111 P HA -0.149 nan 4.420 nan 0.000 0.223 111 P C -0.158 177.170 177.300 0.047 0.000 1.151 111 P CA 1.137 64.267 63.100 0.050 0.000 0.787 111 P CB 0.196 31.919 31.700 0.039 0.000 0.788 112 D N 0.658 121.083 120.400 0.042 0.000 2.263 112 D HA -0.159 4.481 4.640 -0.000 0.000 0.208 112 D C 1.507 177.837 176.300 0.051 0.000 0.971 112 D CA 0.905 54.930 54.000 0.042 0.000 0.867 112 D CB -0.735 40.088 40.800 0.038 0.000 0.929 112 D HN 0.398 nan 8.370 nan 0.000 0.492 113 E N -0.103 120.130 120.200 0.055 0.000 2.442 113 E HA 0.106 4.456 4.350 -0.000 0.000 0.195 113 E C 0.683 177.309 176.600 0.043 0.000 1.030 113 E CA -0.026 56.411 56.400 0.062 0.000 0.869 113 E CB 0.596 30.330 29.700 0.056 0.000 0.857 113 E HN 0.274 nan 8.360 nan 0.000 0.505 114 L N 1.371 122.627 121.223 0.055 0.000 2.357 114 L HA 0.409 4.749 4.340 -0.000 0.000 0.273 114 L C -0.118 176.775 176.870 0.040 0.000 1.080 114 L CA -0.281 54.603 54.840 0.074 0.000 0.803 114 L CB 1.112 43.236 42.059 0.109 0.000 1.174 114 L HN -0.042 nan 8.230 nan 0.000 0.443 115 M N 2.665 122.284 119.600 0.031 0.000 2.530 115 M HA 0.433 4.913 4.480 -0.000 0.000 0.307 115 M C -1.523 174.794 176.300 0.029 0.000 1.161 115 M CA -0.656 54.648 55.300 0.007 0.000 0.903 115 M CB 2.558 35.129 32.600 -0.050 0.000 1.711 115 M HN 0.389 nan 8.290 nan 0.000 0.451 116 D N 0.898 121.311 120.400 0.021 0.000 2.671 116 D HA 0.565 5.205 4.640 -0.000 0.000 0.232 116 D C -1.273 175.037 176.300 0.017 0.000 1.114 116 D CA -0.343 53.671 54.000 0.024 0.000 0.858 116 D CB 2.418 43.228 40.800 0.017 0.000 1.544 116 D HN 0.444 nan 8.370 nan 0.000 0.471 117 S N 0.682 116.394 115.700 0.019 0.000 2.536 117 S HA 0.546 5.016 4.470 -0.000 0.000 0.298 117 S C -0.321 174.295 174.600 0.026 0.000 1.083 117 S CA -0.889 57.320 58.200 0.015 0.000 0.995 117 S CB 2.171 65.374 63.200 0.005 0.000 1.058 117 S HN 0.192 nan 8.310 nan 0.000 0.488 118 K N 1.376 121.792 120.400 0.026 0.000 2.270 118 K HA 0.697 5.017 4.320 -0.000 0.000 0.255 118 K C -1.477 175.150 176.600 0.045 0.000 0.936 118 K CA -0.535 55.776 56.287 0.040 0.000 0.809 118 K CB 1.356 33.873 32.500 0.028 0.000 1.131 118 K HN 0.363 nan 8.250 nan 0.000 0.427 119 L N 1.521 122.791 121.223 0.078 0.000 2.370 119 L HA 0.549 4.889 4.340 -0.000 0.000 0.266 119 L C -0.330 176.609 176.870 0.115 0.000 1.002 119 L CA -0.795 54.090 54.840 0.076 0.000 0.818 119 L CB 1.862 43.954 42.059 0.056 0.000 1.325 119 L HN 0.449 nan 8.230 nan 0.000 0.418 120 R N 0.798 121.352 120.500 0.089 0.000 2.368 120 R HA 0.587 4.927 4.340 -0.000 0.000 0.302 120 R C -1.162 175.224 176.300 0.144 0.000 1.002 120 R CA -0.494 55.663 56.100 0.095 0.000 0.929 120 R CB 0.982 31.310 30.300 0.047 0.000 1.073 120 R HN 0.737 nan 8.270 nan 0.000 0.464 121 C N 3.638 123.057 119.300 0.198 0.000 2.466 121 C HA 0.500 4.960 4.460 -0.000 0.000 0.379 121 C C -0.234 174.828 174.990 0.120 0.000 1.251 121 C CA -0.654 58.551 59.018 0.310 0.000 2.263 121 C CB 0.737 28.756 27.740 0.465 0.000 2.511 121 C HN 0.488 nan 8.230 nan 0.000 0.573 122 V N 3.401 123.476 119.914 0.268 0.000 2.525 122 V HA 0.437 4.557 4.120 -0.000 0.000 0.299 122 V C -0.923 175.473 176.094 0.502 0.000 1.034 122 V CA -0.371 62.037 62.300 0.180 0.000 0.863 122 V CB 1.178 33.092 31.823 0.152 0.000 0.999 122 V HN 0.625 nan 8.190 nan 0.000 0.423 123 F N 2.826 122.928 119.950 0.253 0.000 2.405 123 F HA 0.671 5.198 4.527 -0.000 0.000 0.355 123 F C 0.385 176.348 175.800 0.271 0.000 1.121 123 F CA -1.323 56.843 58.000 0.277 0.000 1.112 123 F CB 1.085 40.149 39.000 0.107 0.000 1.126 123 F HN 0.630 nan 8.300 nan 0.000 0.481 124 E N 2.772 123.236 120.200 0.440 0.000 2.299 124 E HA 0.679 5.029 4.350 -0.000 0.000 0.265 124 E C -1.367 175.347 176.600 0.190 0.000 0.911 124 E CA -0.908 55.657 56.400 0.274 0.000 0.789 124 E CB 2.287 32.096 29.700 0.182 0.000 1.246 124 E HN 0.565 nan 8.360 nan 0.000 0.427 125 M N 0.000 119.690 119.600 0.149 0.000 2.572 125 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 125 M CA 0.000 55.335 55.300 0.058 0.000 0.988 125 M CB 0.000 32.697 32.600 0.161 0.000 1.302 125 M HN 0.000 nan 8.290 nan 0.000 0.411