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_D 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 0.000 176.602 176.600 0.004 0.000 1.382 5 E CA 0.000 56.411 56.400 0.019 0.000 0.976 5 E CB 0.000 29.715 29.700 0.025 0.000 0.812 6 Q N 1.895 121.692 119.800 -0.004 0.000 2.263 6 Q HA 0.042 4.382 4.340 0.000 0.000 0.289 6 Q C 0.101 176.090 176.000 -0.019 0.000 1.061 6 Q CA 0.390 56.180 55.803 -0.021 0.000 0.927 6 Q CB 0.681 29.413 28.738 -0.011 0.000 1.154 6 Q HN 0.711 nan 8.270 nan 0.000 0.378 7 I N 4.325 124.863 120.570 -0.052 0.000 2.480 7 I HA 0.087 4.257 4.170 0.000 0.000 0.251 7 I C 0.128 176.244 176.117 -0.000 0.000 1.124 7 I CA 0.605 61.897 61.300 -0.014 0.000 1.444 7 I CB 0.223 38.185 38.000 -0.063 0.000 1.098 7 I HN 0.658 nan 8.210 nan 0.000 0.428 8 L N 1.083 122.292 121.223 -0.024 0.000 2.461 8 L HA 0.168 4.508 4.340 0.000 0.000 0.272 8 L C -0.315 176.543 176.870 -0.019 0.000 1.197 8 L CA -0.411 54.418 54.840 -0.018 0.000 0.836 8 L CB 0.551 42.590 42.059 -0.034 0.000 1.105 8 L HN -0.241 nan 8.230 nan 0.000 0.477 9 V N 3.925 123.827 119.914 -0.021 0.000 2.370 9 V HA 0.288 4.408 4.120 0.000 0.000 0.279 9 V C -0.072 175.995 176.094 -0.044 0.000 1.029 9 V CA -0.591 61.694 62.300 -0.024 0.000 0.870 9 V CB 1.504 33.318 31.823 -0.015 0.000 0.984 9 V HN 0.330 nan 8.190 nan 0.000 0.451 10 L N 4.461 125.656 121.223 -0.046 0.000 2.296 10 L HA 0.580 4.920 4.340 0.000 0.000 0.286 10 L C -0.200 176.637 176.870 -0.056 0.000 1.023 10 L CA -0.090 54.712 54.840 -0.063 0.000 0.812 10 L CB 1.297 43.319 42.059 -0.061 0.000 1.223 10 L HN 0.576 nan 8.230 nan 0.000 0.421 11 D N 4.963 125.323 120.400 -0.067 0.000 2.425 11 D HA 0.404 5.044 4.640 0.000 0.000 0.240 11 D C -2.599 173.652 176.300 -0.081 0.000 1.080 11 D CA -1.828 52.134 54.000 -0.063 0.000 0.836 11 D CB 2.082 42.849 40.800 -0.054 0.000 1.125 11 D HN 0.159 nan 8.370 nan 0.000 0.525 12 P HA 0.184 nan 4.420 nan 0.000 0.272 12 P C -2.095 175.173 177.300 -0.053 0.000 1.223 12 P CA -1.138 61.924 63.100 -0.063 0.000 0.784 12 P CB 0.569 32.229 31.700 -0.067 0.000 0.923 13 P HA -0.072 nan 4.420 nan 0.000 0.225 13 P C 0.851 178.140 177.300 -0.018 0.000 1.156 13 P CA 1.185 64.269 63.100 -0.027 0.000 0.787 13 P CB 0.159 31.848 31.700 -0.018 0.000 0.802 14 S N -4.260 111.431 115.700 -0.015 0.000 2.348 14 S HA 0.132 4.603 4.470 0.000 0.000 0.276 14 S C -0.112 174.494 174.600 0.010 0.000 1.027 14 S CA -0.468 57.732 58.200 0.001 0.000 1.386 14 S CB -0.037 63.165 63.200 0.004 0.000 1.122 14 S HN -0.150 nan 8.310 nan 0.000 0.573 15 D N 1.503 121.904 120.400 0.002 0.000 2.649 15 D HA 0.486 5.126 4.640 0.000 0.000 0.249 15 D C -1.244 175.051 176.300 -0.008 0.000 1.112 15 D CA -0.228 53.783 54.000 0.019 0.000 0.850 15 D CB 2.142 42.956 40.800 0.025 0.000 1.399 15 D HN 0.265 nan 8.370 nan 0.000 0.503 16 L N 2.123 123.354 121.223 0.014 0.000 2.272 16 L HA 0.350 4.690 4.340 0.000 0.000 0.289 16 L C 0.456 177.287 176.870 -0.065 0.000 1.032 16 L CA -0.508 54.278 54.840 -0.091 0.000 0.810 16 L CB 1.128 43.113 42.059 -0.123 0.000 1.205 16 L HN -0.011 nan 8.230 nan 0.000 0.422 17 K N 3.814 124.090 120.400 -0.207 0.000 2.185 17 K HA 0.526 4.846 4.320 0.000 0.000 0.269 17 K C -1.317 175.103 176.600 -0.301 0.000 0.987 17 K CA -0.456 55.789 56.287 -0.070 0.000 0.865 17 K CB 1.538 34.026 32.500 -0.021 0.000 1.090 17 K HN 0.222 nan 8.250 nan 0.000 0.450 18 F N 2.121 122.236 119.950 0.275 0.000 2.449 18 F HA 0.278 4.805 4.527 0.000 0.000 0.342 18 F C 0.231 176.189 175.800 0.262 0.000 1.127 18 F CA -1.039 57.124 58.000 0.273 0.000 0.975 18 F CB 1.459 40.664 39.000 0.340 0.000 1.146 18 F HN 0.195 nan 8.300 nan 0.000 0.444 19 K N 2.525 123.041 120.400 0.194 0.000 2.253 19 K HA 0.589 4.910 4.320 0.000 0.000 0.277 19 K C 0.273 176.619 176.600 -0.423 0.000 1.053 19 K CA -0.216 56.056 56.287 -0.025 0.000 0.892 19 K CB 0.833 33.304 32.500 -0.048 0.000 1.102 19 K HN 0.725 nan 8.250 nan 0.000 0.469 20 G N 4.261 112.526 108.800 -0.891 0.000 2.651 20 G HA2 0.232 4.192 3.960 0.000 0.000 0.260 20 G HA3 0.232 4.192 3.960 0.000 0.000 0.260 20 G C -1.968 172.523 174.900 -0.681 0.000 1.216 20 G CA -1.008 43.149 45.100 -1.570 0.000 0.913 20 G HN 0.649 nan 8.290 nan 0.000 0.535 21 P HA 0.182 nan 4.420 nan 0.000 0.271 21 P C -0.865 175.933 177.300 -0.836 0.000 1.233 21 P CA -0.046 62.701 63.100 -0.588 0.000 0.789 21 P CB 0.549 32.092 31.700 -0.261 0.000 0.951 22 F N -1.281 118.510 119.950 -0.264 0.000 2.835 22 F HA 0.132 4.659 4.527 0.000 0.000 0.342 22 F C 1.807 177.452 175.800 -0.258 0.000 1.202 22 F CA -0.203 57.604 58.000 -0.322 0.000 1.240 22 F CB -0.507 38.081 39.000 -0.686 0.000 1.005 22 F HN 0.189 nan 8.300 nan 0.000 0.507 23 T N -4.142 110.375 114.554 -0.060 0.000 3.067 23 T HA 0.021 4.371 4.350 0.000 0.000 0.261 23 T C 0.479 175.171 174.700 -0.013 0.000 1.110 23 T CA 0.508 62.587 62.100 -0.035 0.000 1.113 23 T CB 0.373 69.216 68.868 -0.041 0.000 0.917 23 T HN 0.061 nan 8.240 nan 0.000 0.499 24 D N 0.251 120.638 120.400 -0.021 0.000 2.497 24 D HA 0.432 5.072 4.640 0.000 0.000 0.243 24 D C -0.527 175.794 176.300 0.035 0.000 1.039 24 D CA -0.953 53.048 54.000 0.002 0.000 1.052 24 D CB 2.394 43.182 40.800 -0.020 0.000 1.344 24 D HN -0.069 nan 8.370 nan 0.000 0.553 25 V N 1.124 121.064 119.914 0.043 0.000 2.673 25 V HA 0.159 4.279 4.120 0.000 0.000 0.303 25 V C 0.141 176.281 176.094 0.076 0.000 1.046 25 V CA -0.063 62.279 62.300 0.070 0.000 1.126 25 V CB 1.093 32.953 31.823 0.061 0.000 0.934 25 V HN 0.267 nan 8.190 nan 0.000 0.487 26 V N 4.533 124.530 119.914 0.137 0.000 2.448 26 V HA 0.439 4.559 4.120 0.000 0.000 0.295 26 V C 0.132 176.389 176.094 0.272 0.000 1.025 26 V CA -0.402 62.001 62.300 0.173 0.000 0.859 26 V CB 2.064 34.024 31.823 0.229 0.000 0.988 26 V HN 0.977 nan 8.190 nan 0.000 0.431 27 T N 3.325 117.990 114.554 0.186 0.000 2.823 27 T HA 0.608 4.958 4.350 0.000 0.000 0.279 27 T C -0.054 174.693 174.700 0.079 0.000 0.998 27 T CA -0.414 61.791 62.100 0.176 0.000 0.994 27 T CB 1.647 70.570 68.868 0.093 0.000 0.960 27 T HN 0.680 nan 8.240 nan 0.000 0.448 28 T N 3.170 117.721 114.554 -0.004 0.000 2.908 28 T HA 0.494 4.845 4.350 0.000 0.000 0.290 28 T C -0.346 174.262 174.700 -0.153 0.000 1.034 28 T CA -0.974 60.993 62.100 -0.222 0.000 1.010 28 T CB 1.087 69.560 68.868 -0.658 0.000 1.068 28 T HN 0.407 nan 8.240 nan 0.000 0.481 29 N N 1.549 120.157 118.700 -0.153 0.000 2.405 29 N HA 0.554 5.294 4.740 0.000 0.000 0.299 29 N C -1.378 174.044 175.510 -0.147 0.000 1.075 29 N CA -0.622 52.356 53.050 -0.119 0.000 0.884 29 N CB 2.071 40.508 38.487 -0.083 0.000 1.194 29 N HN 0.389 nan 8.380 nan 0.000 0.491 30 L N 1.571 122.708 121.223 -0.143 0.000 2.343 30 L HA 0.409 4.749 4.340 0.000 0.000 0.278 30 L C -0.427 176.358 176.870 -0.141 0.000 0.996 30 L CA -0.429 54.319 54.840 -0.154 0.000 0.831 30 L CB 0.727 42.675 42.059 -0.186 0.000 1.232 30 L HN 0.283 nan 8.230 nan 0.000 0.413 31 K N 6.056 126.383 120.400 -0.121 0.000 2.234 31 K HA 0.507 4.827 4.320 0.000 0.000 0.282 31 K C -1.171 175.349 176.600 -0.132 0.000 1.039 31 K CA -0.406 55.814 56.287 -0.112 0.000 0.928 31 K CB 1.079 33.530 32.500 -0.081 0.000 1.039 31 K HN 0.603 nan 8.250 nan 0.000 0.470 32 L N 3.877 125.002 121.223 -0.164 0.000 2.318 32 L HA 0.275 4.615 4.340 0.000 0.000 0.277 32 L C -0.193 176.607 176.870 -0.117 0.000 1.008 32 L CA -0.536 54.194 54.840 -0.184 0.000 0.846 32 L CB 1.384 43.229 42.059 -0.357 0.000 1.220 32 L HN 0.548 nan 8.230 nan 0.000 0.423 33 Q N 3.348 123.105 119.800 -0.072 0.000 2.271 33 Q HA 0.223 4.563 4.340 0.000 0.000 0.258 33 Q C -0.916 175.075 176.000 -0.015 0.000 0.936 33 Q CA -0.609 55.173 55.803 -0.035 0.000 0.909 33 Q CB 1.990 30.712 28.738 -0.026 0.000 1.253 33 Q HN 0.481 nan 8.270 nan 0.000 0.440 34 N N 5.954 124.660 118.700 0.009 0.000 2.589 34 N HA 0.222 4.962 4.740 0.000 0.000 0.232 34 N C -2.037 173.497 175.510 0.041 0.000 1.015 34 N CA -2.095 50.977 53.050 0.037 0.000 0.931 34 N CB 1.225 39.749 38.487 0.062 0.000 1.150 34 N HN 0.438 nan 8.380 nan 0.000 0.512 35 P HA -0.017 nan 4.420 nan 0.000 0.241 35 P C 0.265 177.596 177.300 0.051 0.000 1.191 35 P CA 0.317 63.440 63.100 0.037 0.000 0.771 35 P CB 0.167 31.885 31.700 0.030 0.000 0.929 36 S N 1.140 116.888 115.700 0.079 0.000 2.661 36 S HA 0.153 4.623 4.470 0.000 0.000 0.265 36 S C 0.741 175.381 174.600 0.066 0.000 1.225 36 S CA -0.249 58.007 58.200 0.093 0.000 0.986 36 S CB 0.224 63.537 63.200 0.189 0.000 1.008 36 S HN -0.024 nan 8.310 nan 0.000 0.565 37 D N -0.904 119.519 120.400 0.038 0.000 2.358 37 D HA 0.206 4.846 4.640 0.000 0.000 0.224 37 D C 0.193 176.496 176.300 0.005 0.000 1.123 37 D CA -0.252 53.755 54.000 0.011 0.000 0.833 37 D CB -0.284 40.508 40.800 -0.012 0.000 0.946 37 D HN 0.443 nan 8.370 nan 0.000 0.505 38 R N -0.202 120.325 120.500 0.045 0.000 2.725 38 R HA 0.414 4.754 4.340 0.000 0.000 0.277 38 R C -0.472 175.909 176.300 0.136 0.000 0.987 38 R CA -0.905 55.228 56.100 0.054 0.000 0.901 38 R CB 2.126 32.411 30.300 -0.024 0.000 1.207 38 R HN -0.146 nan 8.270 nan 0.000 0.463 39 K N 0.901 121.367 120.400 0.109 0.000 2.355 39 K HA 0.235 4.555 4.320 0.000 0.000 0.270 39 K C -0.625 176.078 176.600 0.170 0.000 1.003 39 K CA 0.026 56.380 56.287 0.113 0.000 0.957 39 K CB 0.833 33.373 32.500 0.067 0.000 0.939 39 K HN 0.146 nan 8.250 nan 0.000 0.482 40 V N 3.338 123.334 119.914 0.138 0.000 2.483 40 V HA 0.163 4.283 4.120 0.000 0.000 0.297 40 V C -0.419 175.747 176.094 0.121 0.000 1.027 40 V CA -1.021 61.342 62.300 0.106 0.000 0.855 40 V CB 1.486 33.354 31.823 0.075 0.000 0.995 40 V HN 0.906 nan 8.190 nan 0.000 0.424 41 C N 5.890 125.216 119.300 0.045 0.000 2.463 41 C HA 0.768 5.228 4.460 0.000 0.000 0.380 41 C C -0.010 175.136 174.990 0.259 0.000 1.264 41 C CA -0.604 58.439 59.018 0.042 0.000 2.161 41 C CB -0.286 27.326 27.740 -0.215 0.000 2.515 41 C HN 0.822 nan 8.230 nan 0.000 0.565 42 F N 1.027 121.147 119.950 0.283 0.000 2.613 42 F HA 0.830 5.357 4.527 0.000 0.000 0.314 42 F C -0.777 175.192 175.800 0.281 0.000 1.075 42 F CA -1.214 56.962 58.000 0.293 0.000 0.945 42 F CB 1.390 40.467 39.000 0.129 0.000 1.310 42 F HN 0.573 nan 8.300 nan 0.000 0.467 43 K N 2.225 122.736 120.400 0.184 0.000 2.525 43 K HA 0.720 5.041 4.320 0.000 0.000 0.254 43 K C -2.456 174.183 176.600 0.066 0.000 0.934 43 K CA -0.757 55.482 56.287 -0.079 0.000 0.802 43 K CB 2.501 34.647 32.500 -0.590 0.000 1.295 43 K HN 0.716 nan 8.250 nan 0.000 0.433 44 V N 3.677 123.654 119.914 0.106 0.000 2.472 44 V HA 0.485 4.606 4.120 0.000 0.000 0.290 44 V C -0.500 175.610 176.094 0.026 0.000 1.037 44 V CA -0.651 61.730 62.300 0.135 0.000 0.908 44 V CB 1.345 33.305 31.823 0.229 0.000 0.985 44 V HN 0.783 nan 8.190 nan 0.000 0.454 45 K N 1.811 122.207 120.400 -0.005 0.000 2.395 45 K HA 0.800 5.120 4.320 0.000 0.000 0.247 45 K C -0.794 175.648 176.600 -0.263 0.000 0.973 45 K CA -0.711 55.508 56.287 -0.114 0.000 0.828 45 K CB 2.445 34.870 32.500 -0.126 0.000 1.272 45 K HN 0.678 nan 8.250 nan 0.000 0.439 46 T N -0.722 113.598 114.554 -0.390 0.000 2.900 46 T HA 0.186 4.536 4.350 0.000 0.000 0.303 46 T C 0.691 175.161 174.700 -0.383 0.000 1.142 46 T CA -0.498 61.216 62.100 -0.644 0.000 1.007 46 T CB 1.443 69.564 68.868 -1.245 0.000 1.156 46 T HN 0.732 nan 8.240 nan 0.000 0.490 47 T N 0.399 114.742 114.554 -0.350 0.000 3.067 47 T HA 0.351 4.701 4.350 0.000 0.000 0.261 47 T C 0.887 175.461 174.700 -0.210 0.000 1.110 47 T CA 0.505 62.482 62.100 -0.205 0.000 1.113 47 T CB 0.071 68.872 68.868 -0.113 0.000 0.917 47 T HN 0.752 nan 8.240 nan 0.000 0.499 48 A N 2.411 125.047 122.820 -0.306 0.000 3.258 48 A HA 0.583 4.903 4.320 0.000 0.000 0.318 48 A C -1.465 176.021 177.584 -0.164 0.000 0.990 48 A CA -1.303 50.560 52.037 -0.291 0.000 0.885 48 A CB 0.774 19.383 19.000 -0.652 0.000 1.090 48 A HN 0.179 nan 8.150 nan 0.000 0.479 49 P HA -0.205 nan 4.420 nan 0.000 0.218 49 P C 1.170 178.448 177.300 -0.036 0.000 1.148 49 P CA 1.102 64.154 63.100 -0.079 0.000 0.822 49 P CB 0.138 31.786 31.700 -0.087 0.000 0.784 50 R N -0.635 119.824 120.500 -0.068 0.000 2.235 50 R HA 0.063 4.404 4.340 0.000 0.000 0.213 50 R C 2.216 178.453 176.300 -0.106 0.000 1.059 50 R CA 0.497 56.556 56.100 -0.068 0.000 0.997 50 R CB -0.141 30.118 30.300 -0.070 0.000 0.884 50 R HN 0.150 nan 8.270 nan 0.000 0.462 51 R N -0.563 119.834 120.500 -0.172 0.000 2.300 51 R HA 0.135 4.475 4.340 0.000 0.000 0.199 51 R C -0.245 175.719 176.300 -0.560 0.000 0.920 51 R CA 0.525 56.386 56.100 -0.398 0.000 1.046 51 R CB 0.492 30.443 30.300 -0.581 0.000 0.984 51 R HN 0.129 nan 8.270 nan 0.000 0.493 52 Y N -1.965 118.302 120.300 -0.054 0.000 2.588 52 Y HA 0.322 4.872 4.550 0.000 0.000 0.343 52 Y C -0.504 175.434 175.900 0.062 0.000 1.065 52 Y CA -1.046 57.078 58.100 0.040 0.000 1.038 52 Y CB 1.785 40.356 38.460 0.185 0.000 1.297 52 Y HN -0.204 nan 8.280 nan 0.000 0.467 53 C N 2.328 121.792 119.300 0.274 0.000 2.441 53 C HA 0.906 5.366 4.460 0.000 0.000 0.318 53 C C -1.308 173.813 174.990 0.219 0.000 1.222 53 C CA -0.473 58.660 59.018 0.192 0.000 1.474 53 C CB -0.061 27.754 27.740 0.125 0.000 2.125 53 C HN 0.592 nan 8.230 nan 0.000 0.479 54 V N 7.069 127.094 119.914 0.186 0.000 2.483 54 V HA 0.624 4.744 4.120 0.000 0.000 0.297 54 V C -0.336 175.839 176.094 0.134 0.000 1.027 54 V CA -0.469 61.936 62.300 0.175 0.000 0.855 54 V CB 1.525 33.482 31.823 0.225 0.000 0.995 54 V HN 0.860 nan 8.190 nan 0.000 0.424 55 R N 5.484 126.053 120.500 0.116 0.000 2.483 55 R HA 0.465 4.805 4.340 0.000 0.000 0.303 55 R C -2.908 173.457 176.300 0.109 0.000 0.987 55 R CA -1.598 54.565 56.100 0.105 0.000 0.881 55 R CB 2.845 33.195 30.300 0.084 0.000 1.177 55 R HN 0.443 nan 8.270 nan 0.000 0.451 56 P HA 0.042 nan 4.420 nan 0.000 0.278 56 P C -0.410 177.022 177.300 0.220 0.000 1.238 56 P CA -0.417 62.787 63.100 0.174 0.000 0.794 56 P CB 0.832 32.666 31.700 0.223 0.000 0.955 57 N N -0.017 118.771 118.700 0.147 0.000 2.398 57 N HA -0.012 4.728 4.740 0.000 0.000 0.188 57 N C -0.064 175.505 175.510 0.099 0.000 1.122 57 N CA -0.065 53.073 53.050 0.147 0.000 0.866 57 N CB -0.260 38.277 38.487 0.084 0.000 0.970 57 N HN 0.454 nan 8.380 nan 0.000 0.462 58 S N -3.409 112.275 115.700 -0.027 0.000 2.595 58 S HA 0.807 5.278 4.470 0.000 0.000 0.270 58 S C -0.417 173.724 174.600 -0.765 0.000 1.145 58 S CA -0.276 57.650 58.200 -0.456 0.000 0.825 58 S CB 1.710 64.784 63.200 -0.210 0.000 1.107 58 S HN 0.657 nan 8.310 nan 0.000 0.461 59 G N -0.364 107.674 108.800 -1.269 0.000 2.336 59 G HA2 0.501 4.462 3.960 0.000 0.000 0.286 59 G HA3 0.501 4.462 3.960 0.000 0.000 0.286 59 G C -2.073 172.570 174.900 -0.427 0.000 1.269 59 G CA 0.098 44.828 45.100 -0.617 0.000 0.873 59 G HN 1.543 nan 8.290 nan 0.000 0.494 60 V N 0.334 120.237 119.914 -0.018 0.000 2.789 60 V HA 0.673 4.793 4.120 0.000 0.000 0.311 60 V C -0.529 175.688 176.094 0.204 0.000 1.073 60 V CA -0.587 61.768 62.300 0.092 0.000 0.921 60 V CB 1.789 33.629 31.823 0.028 0.000 1.009 60 V HN 0.674 nan 8.190 nan 0.000 0.426 61 I N 2.503 123.202 120.570 0.214 0.000 2.410 61 I HA 0.409 4.579 4.170 0.000 0.000 0.286 61 I C -0.586 175.598 176.117 0.112 0.000 1.009 61 I CA -0.622 60.780 61.300 0.170 0.000 1.111 61 I CB 1.657 39.759 38.000 0.170 0.000 1.262 61 I HN 0.485 nan 8.210 nan 0.000 0.443 62 D N 8.315 128.765 120.400 0.084 0.000 2.400 62 D HA 0.119 4.759 4.640 0.000 0.000 0.238 62 D C -2.181 174.156 176.300 0.062 0.000 1.157 62 D CA -0.834 53.204 54.000 0.063 0.000 0.889 62 D CB 0.431 41.260 40.800 0.048 0.000 1.199 62 D HN 0.242 nan 8.370 nan 0.000 0.436 63 P HA 0.040 nan 4.420 nan 0.000 0.266 63 P C 0.824 178.148 177.300 0.041 0.000 1.195 63 P CA 0.262 63.394 63.100 0.054 0.000 0.768 63 P CB 0.586 32.311 31.700 0.042 0.000 0.838 64 G N 1.427 110.250 108.800 0.039 0.000 2.189 64 G HA2 -0.241 3.719 3.960 0.000 0.000 0.267 64 G HA3 -0.241 3.719 3.960 0.000 0.000 0.267 64 G C 0.363 175.277 174.900 0.024 0.000 0.975 64 G CA 0.435 45.551 45.100 0.028 0.000 0.644 64 G HN 0.626 nan 8.290 nan 0.000 0.537 65 S N -0.784 114.934 115.700 0.030 0.000 2.745 65 S HA 0.807 5.277 4.470 0.000 0.000 0.292 65 S C -0.134 174.476 174.600 0.017 0.000 1.133 65 S CA -0.067 58.149 58.200 0.026 0.000 0.998 65 S CB 2.142 65.364 63.200 0.037 0.000 1.087 65 S HN 0.951 nan 8.310 nan 0.000 0.551 66 I N 1.452 122.027 120.570 0.009 0.000 2.569 66 I HA 0.617 4.787 4.170 0.000 0.000 0.290 66 I C -1.469 174.641 176.117 -0.013 0.000 1.088 66 I CA -0.780 60.513 61.300 -0.012 0.000 1.047 66 I CB 1.468 39.456 38.000 -0.019 0.000 1.237 66 I HN 0.475 nan 8.210 nan 0.000 0.421 67 V N 2.661 122.549 119.914 -0.043 0.000 2.604 67 V HA 0.679 4.799 4.120 0.000 0.000 0.305 67 V C -0.424 175.613 176.094 -0.095 0.000 1.043 67 V CA -0.178 62.097 62.300 -0.042 0.000 0.888 67 V CB 1.481 33.294 31.823 -0.018 0.000 0.995 67 V HN 0.728 nan 8.190 nan 0.000 0.429 68 T N 4.545 119.065 114.554 -0.058 0.000 2.758 68 T HA 0.585 4.935 4.350 0.000 0.000 0.285 68 T C -0.207 174.459 174.700 -0.055 0.000 0.981 68 T CA -0.254 61.803 62.100 -0.070 0.000 0.965 68 T CB 1.324 70.164 68.868 -0.047 0.000 0.927 68 T HN 0.704 nan 8.240 nan 0.000 0.448 69 V N 3.344 123.206 119.914 -0.088 0.000 2.439 69 V HA 0.422 4.542 4.120 0.000 0.000 0.282 69 V C 0.529 176.599 176.094 -0.039 0.000 1.039 69 V CA -0.616 61.655 62.300 -0.049 0.000 0.913 69 V CB 1.765 33.536 31.823 -0.087 0.000 0.983 69 V HN 0.903 nan 8.190 nan 0.000 0.460 70 S N 4.517 120.221 115.700 0.006 0.000 2.452 70 S HA 0.493 4.963 4.470 0.000 0.000 0.284 70 S C -0.571 174.059 174.600 0.051 0.000 1.171 70 S CA -0.491 57.721 58.200 0.021 0.000 1.064 70 S CB 0.692 63.917 63.200 0.041 0.000 0.967 70 S HN 0.494 nan 8.310 nan 0.000 0.484 71 V N 7.608 127.555 119.914 0.055 0.000 2.313 71 V HA 0.399 4.520 4.120 0.000 0.000 0.278 71 V C -0.208 176.086 176.094 0.333 0.000 1.017 71 V CA -0.383 61.999 62.300 0.136 0.000 0.823 71 V CB 1.049 32.827 31.823 -0.075 0.000 1.010 71 V HN 0.918 nan 8.190 nan 0.000 0.443 72 M N 5.768 125.564 119.600 0.328 0.000 2.103 72 M HA 0.400 4.880 4.480 0.000 0.000 0.350 72 M C -0.674 175.774 176.300 0.246 0.000 1.100 72 M CA -0.625 54.837 55.300 0.271 0.000 1.042 72 M CB 1.295 33.995 32.600 0.167 0.000 1.368 72 M HN 0.521 nan 8.290 nan 0.000 0.404 73 L N 4.700 126.043 121.223 0.201 0.000 2.361 73 L HA 0.180 4.520 4.340 0.000 0.000 0.278 73 L C 0.068 176.883 176.870 -0.093 0.000 1.113 73 L CA 0.301 55.036 54.840 -0.175 0.000 0.849 73 L CB 0.322 42.130 42.059 -0.418 0.000 1.155 73 L HN 0.493 nan 8.230 nan 0.000 0.452 74 Q N 6.594 126.285 119.800 -0.182 0.000 2.421 74 Q HA 0.296 4.636 4.340 0.000 0.000 0.255 74 Q C -2.167 173.875 176.000 0.070 0.000 1.013 74 Q CA -1.769 54.001 55.803 -0.055 0.000 0.895 74 Q CB -0.008 28.676 28.738 -0.089 0.000 1.271 74 Q HN 0.500 nan 8.270 nan 0.000 0.460 75 P HA 0.191 nan 4.420 nan 0.000 0.269 75 P C -0.750 176.735 177.300 0.309 0.000 1.215 75 P CA 0.139 63.356 63.100 0.195 0.000 0.780 75 P CB 0.293 32.046 31.700 0.089 0.000 0.898 76 F N -1.970 117.981 119.950 0.001 0.000 2.770 76 F HA 0.385 4.913 4.527 0.000 0.000 0.313 76 F C -1.180 174.655 175.800 0.057 0.000 1.154 76 F CA -1.321 56.677 58.000 -0.002 0.000 0.923 76 F CB 0.533 39.497 39.000 -0.061 0.000 1.301 76 F HN -0.022 nan 8.300 nan 0.000 0.449 77 D N 2.223 122.636 120.400 0.022 0.000 2.367 77 D HA 0.048 4.688 4.640 0.000 0.000 0.255 77 D C -1.012 175.283 176.300 -0.008 0.000 1.300 77 D CA 0.482 54.470 54.000 -0.021 0.000 0.959 77 D CB -0.130 40.702 40.800 0.052 0.000 1.064 77 D HN 0.541 nan 8.370 nan 0.000 0.509 78 Y N 3.184 123.281 120.300 -0.340 0.000 2.436 78 Y HA 0.199 4.749 4.550 0.000 0.000 0.336 78 Y C -0.273 175.636 175.900 0.015 0.000 1.049 78 Y CA -0.914 57.040 58.100 -0.243 0.000 1.294 78 Y CB 0.519 38.856 38.460 -0.205 0.000 1.179 78 Y HN 0.165 nan 8.280 nan 0.000 0.520 79 D N 9.410 129.629 120.400 -0.302 0.000 2.396 79 D HA 0.227 4.867 4.640 0.000 0.000 0.225 79 D C -1.878 174.003 176.300 -0.699 0.000 1.121 79 D CA -2.528 51.243 54.000 -0.381 0.000 0.853 79 D CB 1.585 42.298 40.800 -0.144 0.000 1.043 79 D HN 0.407 nan 8.370 nan 0.000 0.500 80 P HA -0.085 nan 4.420 nan 0.000 0.223 80 P C 0.425 177.590 177.300 -0.224 0.000 1.151 80 P CA 0.513 63.214 63.100 -0.664 0.000 0.787 80 P CB 0.503 32.041 31.700 -0.269 0.000 0.788 81 N N 0.149 118.746 118.700 -0.173 0.000 2.461 81 N HA -0.040 4.701 4.740 0.000 0.000 0.188 81 N C 0.713 176.181 175.510 -0.071 0.000 1.134 81 N CA 0.451 53.450 53.050 -0.086 0.000 0.878 81 N CB 0.112 38.560 38.487 -0.065 0.000 0.972 81 N HN 0.425 nan 8.380 nan 0.000 0.456 82 E N 1.578 121.725 120.200 -0.089 0.000 2.115 82 E HA 0.136 4.486 4.350 0.000 0.000 0.282 82 E C -0.783 175.778 176.600 -0.064 0.000 0.987 82 E CA -0.551 55.811 56.400 -0.065 0.000 0.797 82 E CB 0.720 30.389 29.700 -0.051 0.000 1.086 82 E HN -0.246 nan 8.360 nan 0.000 0.397 83 K N 1.964 122.318 120.400 -0.076 0.000 2.143 83 K HA 0.167 4.488 4.320 0.000 0.000 0.272 83 K C -0.574 175.891 176.600 -0.226 0.000 1.001 83 K CA -0.403 55.818 56.287 -0.111 0.000 0.915 83 K CB 1.616 34.077 32.500 -0.064 0.000 1.047 83 K HN 0.383 nan 8.250 nan 0.000 0.458 84 S N 2.420 117.872 115.700 -0.414 0.000 2.537 84 S HA 0.046 4.516 4.470 0.000 0.000 0.286 84 S C 0.641 175.003 174.600 -0.398 0.000 1.299 84 S CA 0.063 57.850 58.200 -0.689 0.000 1.067 84 S CB 0.289 62.718 63.200 -1.286 0.000 0.864 84 S HN 0.606 nan 8.310 nan 0.000 0.494 85 K N 2.946 123.141 120.400 -0.341 0.000 2.374 85 K HA 0.161 4.481 4.320 0.000 0.000 0.196 85 K C -0.042 176.548 176.600 -0.017 0.000 1.023 85 K CA -0.046 56.160 56.287 -0.135 0.000 1.103 85 K CB 0.043 32.496 32.500 -0.078 0.000 0.848 85 K HN 0.802 nan 8.250 nan 0.000 0.528 86 H N 0.470 119.489 119.070 -0.084 0.000 2.732 86 H HA 0.163 4.719 4.556 0.000 0.000 0.351 86 H C -0.427 174.902 175.328 0.001 0.000 1.090 86 H CA -0.090 55.944 56.048 -0.023 0.000 1.431 86 H CB 0.914 30.730 29.762 0.090 0.000 1.447 86 H HN -0.118 nan 8.280 nan 0.000 0.582 87 K N 2.043 122.494 120.400 0.085 0.000 2.435 87 K HA 0.374 4.694 4.320 0.000 0.000 0.251 87 K C -1.398 175.155 176.600 -0.080 0.000 0.954 87 K CA -0.738 55.589 56.287 0.066 0.000 0.820 87 K CB 2.076 34.590 32.500 0.022 0.000 1.292 87 K HN 0.272 nan 8.250 nan 0.000 0.436 88 F N 1.303 121.224 119.950 -0.048 0.000 2.556 88 F HA 0.550 5.077 4.527 0.000 0.000 0.327 88 F C -0.087 175.686 175.800 -0.045 0.000 1.059 88 F CA -0.860 57.097 58.000 -0.072 0.000 0.953 88 F CB 1.989 40.939 39.000 -0.083 0.000 1.227 88 F HN 0.283 nan 8.300 nan 0.000 0.478 89 M N 2.749 122.417 119.600 0.113 0.000 2.263 89 M HA 0.637 5.118 4.480 0.000 0.000 0.295 89 M C -2.122 174.229 176.300 0.084 0.000 1.028 89 M CA -0.589 54.749 55.300 0.064 0.000 0.921 89 M CB 1.559 34.158 32.600 -0.002 0.000 1.601 89 M HN 0.265 nan 8.290 nan 0.000 0.440 90 V N 5.241 125.199 119.914 0.074 0.000 2.328 90 V HA 0.384 4.504 4.120 0.000 0.000 0.278 90 V C -0.463 175.676 176.094 0.075 0.000 1.021 90 V CA -0.514 61.837 62.300 0.084 0.000 0.838 90 V CB 1.280 33.139 31.823 0.059 0.000 0.999 90 V HN 0.840 nan 8.190 nan 0.000 0.447 91 Q N 2.954 122.800 119.800 0.076 0.000 2.256 91 Q HA 0.702 5.042 4.340 0.000 0.000 0.257 91 Q C -0.089 176.047 176.000 0.227 0.000 0.936 91 Q CA -0.510 55.342 55.803 0.081 0.000 0.903 91 Q CB 2.440 31.158 28.738 -0.033 0.000 1.263 91 Q HN 0.898 nan 8.270 nan 0.000 0.440 92 T N -0.673 114.020 114.554 0.233 0.000 2.896 92 T HA 0.829 5.179 4.350 0.000 0.000 0.297 92 T C -0.712 174.059 174.700 0.119 0.000 1.108 92 T CA -0.756 61.485 62.100 0.235 0.000 1.004 92 T CB 1.475 70.391 68.868 0.080 0.000 1.159 92 T HN 0.614 nan 8.240 nan 0.000 0.499 93 I N 0.606 121.164 120.570 -0.020 0.000 2.841 93 I HA 0.569 4.739 4.170 0.000 0.000 0.298 93 I C -1.469 174.513 176.117 -0.224 0.000 1.304 93 I CA -1.522 59.677 61.300 -0.169 0.000 1.019 93 I CB 1.813 39.682 38.000 -0.218 0.000 1.282 93 I HN 0.769 nan 8.210 nan 0.000 0.432 94 F N 4.627 124.553 119.950 -0.040 0.000 2.471 94 F HA 0.444 4.971 4.527 0.000 0.000 0.353 94 F C 1.082 176.829 175.800 -0.088 0.000 1.113 94 F CA -0.124 57.852 58.000 -0.041 0.000 1.262 94 F CB 0.861 39.846 39.000 -0.026 0.000 1.146 94 F HN 0.470 nan 8.300 nan 0.000 0.578 95 A N 5.211 128.113 122.820 0.138 0.000 2.454 95 A HA 0.379 4.699 4.320 0.000 0.000 0.260 95 A C -1.977 175.608 177.584 0.001 0.000 1.106 95 A CA -1.248 50.793 52.037 0.007 0.000 0.780 95 A CB -0.680 18.323 19.000 0.006 0.000 1.044 95 A HN 0.485 nan 8.150 nan 0.000 0.498 96 P HA 0.431 nan 4.420 nan 0.000 0.275 96 P C -2.281 174.995 177.300 -0.040 0.000 1.266 96 P CA -0.949 62.125 63.100 -0.045 0.000 0.793 96 P CB -0.664 30.992 31.700 -0.072 0.000 1.074 101 D N 1.371 121.760 120.400 -0.017 0.000 2.217 101 D HA 0.376 5.016 4.640 0.000 0.000 0.243 101 D C 0.498 176.788 176.300 -0.017 0.000 1.054 101 D CA -0.280 53.715 54.000 -0.008 0.000 0.838 101 D CB 1.286 42.088 40.800 0.003 0.000 1.162 101 D HN 0.110 nan 8.370 nan 0.000 0.472 102 M N 2.108 121.709 119.600 0.001 0.000 2.419 102 M HA -0.057 4.424 4.480 0.000 0.000 0.264 102 M C 1.456 177.826 176.300 0.118 0.000 1.082 102 M CA 0.727 56.035 55.300 0.014 0.000 1.119 102 M CB -0.340 32.296 32.600 0.060 0.000 1.398 102 M HN 0.439 nan 8.290 nan 0.000 0.453 103 E N 0.954 121.219 120.200 0.109 0.000 2.007 103 E HA -0.102 4.249 4.350 0.000 0.000 0.194 103 E C 2.150 178.809 176.600 0.098 0.000 0.999 103 E CA 1.586 58.064 56.400 0.131 0.000 0.811 103 E CB -0.625 29.121 29.700 0.076 0.000 0.762 103 E HN 0.416 nan 8.360 nan 0.000 0.450 104 A N 1.341 124.185 122.820 0.041 0.000 1.971 104 A HA -0.236 4.084 4.320 0.000 0.000 0.222 104 A C 2.664 180.239 177.584 -0.014 0.000 1.182 104 A CA 2.127 54.172 52.037 0.014 0.000 0.649 104 A CB -0.958 18.040 19.000 -0.003 0.000 0.818 104 A HN 0.149 nan 8.150 nan 0.000 0.458 105 V N -2.359 117.512 119.914 -0.073 0.000 2.261 105 V HA -0.301 3.819 4.120 0.000 0.000 0.246 105 V C 2.252 178.204 176.094 -0.236 0.000 1.047 105 V CA 2.034 64.205 62.300 -0.216 0.000 1.015 105 V CB -1.048 30.550 31.823 -0.375 0.000 0.642 105 V HN 0.830 nan 8.190 nan 0.000 0.446 106 W N 0.939 122.230 121.300 -0.015 0.000 2.425 106 W HA -0.124 4.536 4.660 -0.000 0.000 0.277 106 W C 2.444 178.959 176.519 -0.008 0.000 1.231 106 W CA 1.280 58.617 57.345 -0.014 0.000 1.248 106 W CB -0.123 29.325 29.460 -0.021 0.000 1.117 106 W HN 0.328 nan 8.180 nan 0.000 0.568 107 K N -0.359 120.142 120.400 0.169 0.000 2.262 107 K HA 0.039 4.359 4.320 0.000 0.000 0.200 107 K C 1.550 178.191 176.600 0.068 0.000 1.049 107 K CA 0.898 57.252 56.287 0.111 0.000 0.979 107 K CB -0.327 32.220 32.500 0.079 0.000 0.773 107 K HN -0.070 nan 8.250 nan 0.000 0.474 108 E N 1.298 121.521 120.200 0.038 0.000 2.347 108 E HA 0.048 4.398 4.350 0.000 0.000 0.196 108 E C 0.077 176.687 176.600 0.016 0.000 1.008 108 E CA 0.376 56.784 56.400 0.014 0.000 0.852 108 E CB 0.116 29.809 29.700 -0.012 0.000 0.783 108 E HN 0.442 nan 8.360 nan 0.000 0.505 109 A N 1.921 124.758 122.820 0.030 0.000 2.524 109 A HA 0.022 4.342 4.320 0.000 0.000 0.250 109 A C 0.178 177.796 177.584 0.057 0.000 1.078 109 A CA 0.310 52.370 52.037 0.038 0.000 0.761 109 A CB 0.005 19.059 19.000 0.090 0.000 1.012 109 A HN -0.051 nan 8.150 nan 0.000 0.500 110 K N 3.290 123.716 120.400 0.044 0.000 2.154 110 K HA 0.317 4.637 4.320 0.000 0.000 0.264 110 K C -1.691 174.941 176.600 0.053 0.000 1.008 110 K CA -1.650 54.662 56.287 0.043 0.000 0.937 110 K CB 0.844 33.365 32.500 0.034 0.000 1.002 110 K HN 0.400 nan 8.250 nan 0.000 0.469 111 P HA -0.115 nan 4.420 nan 0.000 0.225 111 P C -0.074 177.254 177.300 0.047 0.000 1.156 111 P CA 0.959 64.088 63.100 0.050 0.000 0.787 111 P CB 0.157 31.881 31.700 0.039 0.000 0.802 112 D N 0.430 120.856 120.400 0.042 0.000 2.310 112 D HA -0.160 4.480 4.640 0.000 0.000 0.212 112 D C 1.361 177.693 176.300 0.053 0.000 0.965 112 D CA 0.842 54.868 54.000 0.043 0.000 0.879 112 D CB -0.736 40.087 40.800 0.039 0.000 0.921 112 D HN 0.337 nan 8.370 nan 0.000 0.510 113 E N -0.096 120.139 120.200 0.057 0.000 2.385 113 E HA 0.123 4.474 4.350 0.000 0.000 0.194 113 E C 0.690 177.316 176.600 0.044 0.000 1.013 113 E CA -0.109 56.329 56.400 0.065 0.000 0.866 113 E CB 0.580 30.316 29.700 0.060 0.000 0.832 113 E HN 0.265 nan 8.360 nan 0.000 0.500 114 L N 1.683 122.940 121.223 0.058 0.000 2.326 114 L HA 0.328 4.668 4.340 0.000 0.000 0.278 114 L C -0.123 176.773 176.870 0.043 0.000 1.092 114 L CA -0.070 54.817 54.840 0.078 0.000 0.810 114 L CB 0.875 43.000 42.059 0.108 0.000 1.153 114 L HN -0.023 nan 8.230 nan 0.000 0.439 115 M N 3.159 122.778 119.600 0.033 0.000 2.535 115 M HA 0.421 4.901 4.480 0.000 0.000 0.314 115 M C -1.332 174.987 176.300 0.032 0.000 1.153 115 M CA -0.606 54.698 55.300 0.008 0.000 0.924 115 M CB 2.351 34.919 32.600 -0.052 0.000 1.710 115 M HN 0.365 nan 8.290 nan 0.000 0.451 116 D N 0.824 121.237 120.400 0.022 0.000 2.738 116 D HA 0.532 5.172 4.640 0.000 0.000 0.237 116 D C -1.345 174.966 176.300 0.018 0.000 1.123 116 D CA -0.187 53.828 54.000 0.024 0.000 0.856 116 D CB 2.426 43.236 40.800 0.017 0.000 1.552 116 D HN 0.461 nan 8.370 nan 0.000 0.480 117 S N 1.124 116.837 115.700 0.021 0.000 2.532 117 S HA 0.556 5.026 4.470 0.000 0.000 0.301 117 S C -0.264 174.352 174.600 0.027 0.000 1.083 117 S CA -0.890 57.321 58.200 0.017 0.000 1.025 117 S CB 2.148 65.353 63.200 0.008 0.000 1.056 117 S HN 0.178 nan 8.310 nan 0.000 0.494 118 K N 1.420 121.836 120.400 0.027 0.000 2.259 118 K HA 0.708 5.028 4.320 0.000 0.000 0.252 118 K C -1.430 175.197 176.600 0.046 0.000 0.936 118 K CA -0.599 55.712 56.287 0.040 0.000 0.810 118 K CB 1.377 33.893 32.500 0.027 0.000 1.143 118 K HN 0.379 nan 8.250 nan 0.000 0.427 119 L N 1.551 122.821 121.223 0.079 0.000 2.401 119 L HA 0.535 4.875 4.340 0.000 0.000 0.266 119 L C -0.384 176.558 176.870 0.120 0.000 0.991 119 L CA -0.790 54.099 54.840 0.081 0.000 0.818 119 L CB 1.929 44.027 42.059 0.064 0.000 1.321 119 L HN 0.468 nan 8.230 nan 0.000 0.413 120 R N 1.176 121.732 120.500 0.093 0.000 2.368 120 R HA 0.594 4.934 4.340 0.000 0.000 0.302 120 R C -1.074 175.315 176.300 0.149 0.000 1.002 120 R CA -0.475 55.684 56.100 0.100 0.000 0.929 120 R CB 1.047 31.377 30.300 0.050 0.000 1.073 120 R HN 0.740 nan 8.270 nan 0.000 0.464 121 C N 3.401 122.824 119.300 0.204 0.000 2.539 121 C HA 0.511 4.971 4.460 0.000 0.000 0.392 121 C C -0.267 174.807 174.990 0.140 0.000 1.269 121 C CA -0.588 58.623 59.018 0.322 0.000 2.250 121 C CB 0.812 28.843 27.740 0.484 0.000 2.584 121 C HN 0.513 nan 8.230 nan 0.000 0.589 122 V N 3.181 123.268 119.914 0.290 0.000 2.569 122 V HA 0.396 4.516 4.120 0.000 0.000 0.301 122 V C -0.984 175.422 176.094 0.519 0.000 1.044 122 V CA -0.369 62.053 62.300 0.202 0.000 0.874 122 V CB 1.138 33.057 31.823 0.160 0.000 1.002 122 V HN 0.623 nan 8.190 nan 0.000 0.424 123 F N 2.793 122.897 119.950 0.258 0.000 2.405 123 F HA 0.626 5.153 4.527 0.000 0.000 0.355 123 F C 0.464 176.428 175.800 0.274 0.000 1.121 123 F CA -1.243 56.926 58.000 0.280 0.000 1.112 123 F CB 0.955 40.020 39.000 0.108 0.000 1.126 123 F HN 0.616 nan 8.300 nan 0.000 0.481 124 E N 2.668 123.126 120.200 0.430 0.000 2.235 124 E HA 0.651 5.002 4.350 0.000 0.000 0.265 124 E C -1.251 175.464 176.600 0.192 0.000 0.940 124 E CA -0.863 55.702 56.400 0.274 0.000 0.819 124 E CB 2.045 31.851 29.700 0.176 0.000 1.206 124 E HN 0.570 nan 8.360 nan 0.000 0.409 125 M N 0.000 119.693 119.600 0.155 0.000 2.572 125 M HA 0.000 4.480 4.480 0.000 0.000 0.227 125 M CA 0.000 55.336 55.300 0.060 0.000 0.988 125 M CB 0.000 32.695 32.600 0.158 0.000 1.302 125 M HN 0.000 nan 8.290 nan 0.000 0.411