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_C 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 56.412 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 1.943 121.740 119.800 -0.004 0.000 2.262 6 Q HA 0.010 4.350 4.340 0.000 0.000 0.298 6 Q C 0.178 176.167 176.000 -0.019 0.000 1.083 6 Q CA 0.354 56.145 55.803 -0.021 0.000 0.962 6 Q CB 0.538 29.267 28.738 -0.014 0.000 1.104 6 Q HN 0.696 nan 8.270 nan 0.000 0.376 7 I N 4.462 125.002 120.570 -0.050 0.000 2.406 7 I HA 0.035 4.205 4.170 0.000 0.000 0.249 7 I C 0.211 176.325 176.117 -0.004 0.000 1.122 7 I CA 0.768 62.056 61.300 -0.019 0.000 1.431 7 I CB 0.138 38.090 38.000 -0.080 0.000 1.087 7 I HN 0.676 nan 8.210 nan 0.000 0.424 8 L N 0.647 121.853 121.223 -0.028 0.000 2.452 8 L HA 0.195 4.535 4.340 0.000 0.000 0.267 8 L C -0.313 176.543 176.870 -0.023 0.000 1.188 8 L CA -0.491 54.335 54.840 -0.023 0.000 0.821 8 L CB 0.607 42.639 42.059 -0.044 0.000 1.102 8 L HN -0.273 nan 8.230 nan 0.000 0.470 9 V N 3.414 123.313 119.914 -0.025 0.000 2.398 9 V HA 0.324 4.444 4.120 0.000 0.000 0.286 9 V C -0.156 175.910 176.094 -0.048 0.000 1.026 9 V CA -0.602 61.682 62.300 -0.028 0.000 0.868 9 V CB 1.525 33.338 31.823 -0.017 0.000 0.982 9 V HN 0.324 nan 8.190 nan 0.000 0.443 10 L N 4.295 125.488 121.223 -0.050 0.000 2.313 10 L HA 0.610 4.950 4.340 0.000 0.000 0.283 10 L C -0.304 176.530 176.870 -0.060 0.000 1.013 10 L CA -0.107 54.692 54.840 -0.068 0.000 0.816 10 L CB 1.416 43.434 42.059 -0.067 0.000 1.236 10 L HN 0.606 nan 8.230 nan 0.000 0.419 11 D N 4.849 125.208 120.400 -0.070 0.000 2.471 11 D HA 0.415 5.055 4.640 0.000 0.000 0.245 11 D C -2.642 173.608 176.300 -0.083 0.000 1.116 11 D CA -1.751 52.211 54.000 -0.065 0.000 0.853 11 D CB 2.223 42.990 40.800 -0.055 0.000 1.123 11 D HN 0.160 nan 8.370 nan 0.000 0.540 12 P HA 0.229 nan 4.420 nan 0.000 0.274 12 P C -2.154 175.112 177.300 -0.056 0.000 1.231 12 P CA -1.192 61.869 63.100 -0.065 0.000 0.790 12 P CB 0.892 32.551 31.700 -0.068 0.000 0.951 13 P HA -0.054 nan 4.420 nan 0.000 0.227 13 P C 0.877 178.164 177.300 -0.021 0.000 1.161 13 P CA 1.080 64.162 63.100 -0.030 0.000 0.788 13 P CB 0.148 31.836 31.700 -0.021 0.000 0.822 14 S N -4.216 111.474 115.700 -0.017 0.000 2.483 14 S HA 0.164 4.634 4.470 0.000 0.000 0.280 14 S C -0.057 174.548 174.600 0.008 0.000 1.059 14 S CA -0.456 57.743 58.200 -0.002 0.000 1.359 14 S CB 0.025 63.226 63.200 0.002 0.000 1.171 14 S HN -0.161 nan 8.310 nan 0.000 0.625 15 D N 1.378 121.779 120.400 0.000 0.000 2.757 15 D HA 0.457 5.097 4.640 0.000 0.000 0.249 15 D C -1.348 174.947 176.300 -0.007 0.000 1.168 15 D CA -0.209 53.801 54.000 0.018 0.000 0.870 15 D CB 2.130 42.944 40.800 0.023 0.000 1.411 15 D HN 0.237 nan 8.370 nan 0.000 0.525 16 L N 2.369 123.602 121.223 0.017 0.000 2.280 16 L HA 0.335 4.675 4.340 0.000 0.000 0.287 16 L C 0.344 177.187 176.870 -0.046 0.000 1.023 16 L CA -0.529 54.261 54.840 -0.084 0.000 0.819 16 L CB 1.045 43.039 42.059 -0.109 0.000 1.212 16 L HN -0.007 nan 8.230 nan 0.000 0.420 17 K N 3.908 124.209 120.400 -0.164 0.000 2.201 17 K HA 0.506 4.826 4.320 0.000 0.000 0.278 17 K C -1.239 175.201 176.600 -0.265 0.000 1.027 17 K CA -0.381 55.887 56.287 -0.031 0.000 0.909 17 K CB 1.333 33.834 32.500 0.002 0.000 1.062 17 K HN 0.203 nan 8.250 nan 0.000 0.465 18 F N 2.004 122.123 119.950 0.282 0.000 2.449 18 F HA 0.279 4.806 4.527 0.000 0.000 0.342 18 F C 0.253 176.216 175.800 0.271 0.000 1.127 18 F CA -1.061 57.108 58.000 0.283 0.000 0.975 18 F CB 1.407 40.622 39.000 0.358 0.000 1.146 18 F HN 0.199 nan 8.300 nan 0.000 0.444 19 K N 2.526 123.060 120.400 0.223 0.000 2.264 19 K HA 0.559 4.880 4.320 0.000 0.000 0.277 19 K C 0.307 176.682 176.600 -0.375 0.000 1.067 19 K CA -0.181 56.103 56.287 -0.006 0.000 0.900 19 K CB 0.713 33.191 32.500 -0.036 0.000 1.124 19 K HN 0.740 nan 8.250 nan 0.000 0.469 20 G N 4.253 112.531 108.800 -0.870 0.000 2.683 20 G HA2 0.225 4.185 3.960 0.000 0.000 0.260 20 G HA3 0.225 4.185 3.960 0.000 0.000 0.260 20 G C -1.937 172.546 174.900 -0.694 0.000 1.238 20 G CA -0.976 43.184 45.100 -1.568 0.000 0.934 20 G HN 0.620 nan 8.290 nan 0.000 0.534 21 P HA 0.236 nan 4.420 nan 0.000 0.274 21 P C -0.786 176.004 177.300 -0.849 0.000 1.260 21 P CA -0.161 62.562 63.100 -0.628 0.000 0.793 21 P CB 0.495 32.027 31.700 -0.279 0.000 1.048 22 F N -1.784 118.002 119.950 -0.273 0.000 2.814 22 F HA 0.124 4.651 4.527 0.000 0.000 0.326 22 F C 1.731 177.375 175.800 -0.261 0.000 1.159 22 F CA -0.148 57.653 58.000 -0.331 0.000 1.234 22 F CB -0.605 37.965 39.000 -0.716 0.000 1.016 22 F HN 0.179 nan 8.300 nan 0.000 0.510 23 T N -4.041 110.479 114.554 -0.056 0.000 3.088 23 T HA 0.042 4.392 4.350 0.000 0.000 0.259 23 T C 0.437 175.130 174.700 -0.011 0.000 1.122 23 T CA 0.493 62.573 62.100 -0.033 0.000 1.095 23 T CB 0.383 69.225 68.868 -0.043 0.000 0.930 23 T HN 0.015 nan 8.240 nan 0.000 0.508 24 D N 0.239 120.630 120.400 -0.015 0.000 2.450 24 D HA 0.434 5.074 4.640 0.000 0.000 0.238 24 D C -0.576 175.752 176.300 0.047 0.000 1.020 24 D CA -0.891 53.114 54.000 0.009 0.000 1.010 24 D CB 2.559 43.350 40.800 -0.015 0.000 1.342 24 D HN -0.072 nan 8.370 nan 0.000 0.530 25 V N 1.245 121.192 119.914 0.056 0.000 2.599 25 V HA 0.123 4.243 4.120 0.000 0.000 0.300 25 V C 0.162 176.312 176.094 0.094 0.000 1.034 25 V CA -0.001 62.350 62.300 0.085 0.000 1.115 25 V CB 0.995 32.861 31.823 0.072 0.000 0.934 25 V HN 0.253 nan 8.190 nan 0.000 0.485 26 V N 4.755 124.766 119.914 0.161 0.000 2.409 26 V HA 0.406 4.526 4.120 0.000 0.000 0.291 26 V C 0.180 176.454 176.094 0.301 0.000 1.020 26 V CA -0.392 62.030 62.300 0.203 0.000 0.848 26 V CB 1.944 33.935 31.823 0.280 0.000 0.990 26 V HN 0.978 nan 8.190 nan 0.000 0.430 27 T N 3.488 118.163 114.554 0.201 0.000 2.824 27 T HA 0.619 4.969 4.350 0.000 0.000 0.280 27 T C -0.026 174.716 174.700 0.069 0.000 0.995 27 T CA -0.410 61.797 62.100 0.178 0.000 1.009 27 T CB 1.587 70.512 68.868 0.095 0.000 0.955 27 T HN 0.681 nan 8.240 nan 0.000 0.452 28 T N 3.170 117.706 114.554 -0.031 0.000 2.907 28 T HA 0.492 4.842 4.350 0.000 0.000 0.292 28 T C -0.437 174.158 174.700 -0.176 0.000 1.043 28 T CA -0.990 60.963 62.100 -0.245 0.000 1.003 28 T CB 1.165 69.611 68.868 -0.703 0.000 1.084 28 T HN 0.408 nan 8.240 nan 0.000 0.483 29 N N 1.596 120.197 118.700 -0.166 0.000 2.399 29 N HA 0.536 5.276 4.740 0.000 0.000 0.295 29 N C -1.401 174.017 175.510 -0.154 0.000 1.048 29 N CA -0.626 52.347 53.050 -0.128 0.000 0.886 29 N CB 2.150 40.585 38.487 -0.087 0.000 1.185 29 N HN 0.388 nan 8.380 nan 0.000 0.487 30 L N 1.871 123.003 121.223 -0.151 0.000 2.316 30 L HA 0.389 4.729 4.340 0.000 0.000 0.280 30 L C -0.338 176.446 176.870 -0.143 0.000 1.006 30 L CA -0.421 54.324 54.840 -0.159 0.000 0.836 30 L CB 0.622 42.565 42.059 -0.194 0.000 1.221 30 L HN 0.278 nan 8.230 nan 0.000 0.418 31 K N 6.154 126.480 120.400 -0.123 0.000 2.258 31 K HA 0.487 4.807 4.320 0.000 0.000 0.284 31 K C -1.162 175.358 176.600 -0.133 0.000 1.051 31 K CA -0.331 55.889 56.287 -0.111 0.000 0.923 31 K CB 0.937 33.390 32.500 -0.080 0.000 1.046 31 K HN 0.592 nan 8.250 nan 0.000 0.474 32 L N 3.860 124.984 121.223 -0.164 0.000 2.295 32 L HA 0.285 4.625 4.340 0.000 0.000 0.281 32 L C -0.121 176.681 176.870 -0.114 0.000 1.018 32 L CA -0.570 54.159 54.840 -0.185 0.000 0.841 32 L CB 1.310 43.154 42.059 -0.358 0.000 1.218 32 L HN 0.540 nan 8.230 nan 0.000 0.424 33 Q N 3.365 123.122 119.800 -0.072 0.000 2.293 33 Q HA 0.222 4.562 4.340 0.000 0.000 0.261 33 Q C -0.957 175.034 176.000 -0.015 0.000 0.960 33 Q CA -0.620 55.162 55.803 -0.035 0.000 0.882 33 Q CB 2.009 30.732 28.738 -0.026 0.000 1.275 33 Q HN 0.498 nan 8.270 nan 0.000 0.445 34 N N 5.948 124.654 118.700 0.009 0.000 2.678 34 N HA 0.215 4.955 4.740 0.000 0.000 0.231 34 N C -2.015 173.520 175.510 0.042 0.000 1.038 34 N CA -2.076 50.996 53.050 0.036 0.000 0.932 34 N CB 1.166 39.690 38.487 0.062 0.000 1.176 34 N HN 0.441 nan 8.380 nan 0.000 0.511 35 P HA -0.020 nan 4.420 nan 0.000 0.242 35 P C 0.088 177.419 177.300 0.051 0.000 1.197 35 P CA 0.309 63.431 63.100 0.037 0.000 0.765 35 P CB 0.170 31.889 31.700 0.031 0.000 0.936 36 S N 0.737 116.485 115.700 0.079 0.000 2.713 36 S HA 0.226 4.696 4.470 0.000 0.000 0.277 36 S C 0.800 175.439 174.600 0.066 0.000 1.168 36 S CA -0.402 57.854 58.200 0.094 0.000 0.994 36 S CB 0.634 63.950 63.200 0.192 0.000 1.054 36 S HN -0.076 nan 8.310 nan 0.000 0.555 37 D N -0.756 119.665 120.400 0.035 0.000 2.319 37 D HA 0.137 4.777 4.640 0.000 0.000 0.230 37 D C 0.311 176.612 176.300 0.002 0.000 1.094 37 D CA -0.039 53.965 54.000 0.007 0.000 0.856 37 D CB -0.229 40.561 40.800 -0.018 0.000 0.915 37 D HN 0.436 nan 8.370 nan 0.000 0.517 38 R N -0.197 120.326 120.500 0.039 0.000 2.795 38 R HA 0.424 4.764 4.340 0.000 0.000 0.275 38 R C -0.369 176.015 176.300 0.141 0.000 0.981 38 R CA -0.912 55.218 56.100 0.050 0.000 0.917 38 R CB 2.063 32.342 30.300 -0.035 0.000 1.202 38 R HN -0.140 nan 8.270 nan 0.000 0.469 39 K N 0.901 121.369 120.400 0.113 0.000 2.355 39 K HA 0.213 4.533 4.320 0.000 0.000 0.270 39 K C -0.607 176.101 176.600 0.180 0.000 1.003 39 K CA 0.001 56.358 56.287 0.118 0.000 0.957 39 K CB 0.802 33.344 32.500 0.070 0.000 0.939 39 K HN 0.140 nan 8.250 nan 0.000 0.482 40 V N 3.296 123.297 119.914 0.145 0.000 2.483 40 V HA 0.168 4.288 4.120 0.000 0.000 0.297 40 V C -0.282 175.884 176.094 0.120 0.000 1.027 40 V CA -1.017 61.349 62.300 0.110 0.000 0.855 40 V CB 1.520 33.389 31.823 0.078 0.000 0.995 40 V HN 0.910 nan 8.190 nan 0.000 0.424 41 C N 5.657 124.988 119.300 0.051 0.000 2.466 41 C HA 0.785 5.245 4.460 0.000 0.000 0.379 41 C C -0.076 175.087 174.990 0.288 0.000 1.251 41 C CA -0.580 58.475 59.018 0.061 0.000 2.263 41 C CB -0.100 27.523 27.740 -0.196 0.000 2.511 41 C HN 0.835 nan 8.230 nan 0.000 0.573 42 F N 0.972 121.100 119.950 0.297 0.000 2.601 42 F HA 0.795 5.322 4.527 0.000 0.000 0.309 42 F C -0.863 175.103 175.800 0.276 0.000 1.089 42 F CA -1.169 57.006 58.000 0.291 0.000 0.940 42 F CB 1.315 40.391 39.000 0.127 0.000 1.273 42 F HN 0.577 nan 8.300 nan 0.000 0.450 43 K N 2.611 123.150 120.400 0.233 0.000 2.501 43 K HA 0.762 5.082 4.320 0.000 0.000 0.252 43 K C -2.402 174.249 176.600 0.085 0.000 0.934 43 K CA -0.765 55.495 56.287 -0.045 0.000 0.797 43 K CB 2.541 34.699 32.500 -0.571 0.000 1.270 43 K HN 0.710 nan 8.250 nan 0.000 0.431 44 V N 3.630 123.613 119.914 0.116 0.000 2.483 44 V HA 0.496 4.616 4.120 0.000 0.000 0.295 44 V C -0.544 175.568 176.094 0.030 0.000 1.035 44 V CA -0.676 61.705 62.300 0.135 0.000 0.896 44 V CB 1.348 33.307 31.823 0.227 0.000 0.986 44 V HN 0.791 nan 8.190 nan 0.000 0.447 45 K N 1.806 122.204 120.400 -0.004 0.000 2.443 45 K HA 0.811 5.132 4.320 0.000 0.000 0.251 45 K C -0.846 175.601 176.600 -0.256 0.000 0.972 45 K CA -0.735 55.485 56.287 -0.110 0.000 0.833 45 K CB 2.472 34.899 32.500 -0.122 0.000 1.317 45 K HN 0.667 nan 8.250 nan 0.000 0.441 46 T N -0.642 113.680 114.554 -0.386 0.000 2.894 46 T HA 0.181 4.531 4.350 0.000 0.000 0.309 46 T C 0.659 175.137 174.700 -0.370 0.000 1.208 46 T CA -0.482 61.239 62.100 -0.631 0.000 1.016 46 T CB 1.451 69.615 68.868 -1.175 0.000 1.192 46 T HN 0.740 nan 8.240 nan 0.000 0.491 47 T N 0.430 114.783 114.554 -0.335 0.000 3.067 47 T HA 0.337 4.687 4.350 0.000 0.000 0.261 47 T C 0.926 175.502 174.700 -0.206 0.000 1.110 47 T CA 0.533 62.514 62.100 -0.198 0.000 1.113 47 T CB 0.067 68.868 68.868 -0.111 0.000 0.917 47 T HN 0.730 nan 8.240 nan 0.000 0.499 48 A N 2.511 125.151 122.820 -0.301 0.000 3.248 48 A HA 0.576 4.896 4.320 0.000 0.000 0.315 48 A C -1.366 176.116 177.584 -0.170 0.000 0.974 48 A CA -1.357 50.501 52.037 -0.299 0.000 0.939 48 A CB 0.704 19.282 19.000 -0.704 0.000 1.061 48 A HN 0.196 nan 8.150 nan 0.000 0.481 49 P HA -0.208 nan 4.420 nan 0.000 0.218 49 P C 1.155 178.430 177.300 -0.042 0.000 1.148 49 P CA 1.083 64.137 63.100 -0.077 0.000 0.822 49 P CB 0.137 31.787 31.700 -0.083 0.000 0.784 50 R N -0.647 119.806 120.500 -0.078 0.000 2.235 50 R HA 0.057 4.397 4.340 0.000 0.000 0.213 50 R C 2.202 178.430 176.300 -0.119 0.000 1.059 50 R CA 0.511 56.565 56.100 -0.077 0.000 0.997 50 R CB -0.139 30.115 30.300 -0.077 0.000 0.884 50 R HN 0.134 nan 8.270 nan 0.000 0.462 51 R N -0.562 119.818 120.500 -0.200 0.000 2.312 51 R HA 0.146 4.486 4.340 0.000 0.000 0.205 51 R C -0.304 175.642 176.300 -0.589 0.000 0.904 51 R CA 0.485 56.327 56.100 -0.432 0.000 1.052 51 R CB 0.529 30.449 30.300 -0.635 0.000 1.014 51 R HN 0.121 nan 8.270 nan 0.000 0.503 52 Y N -2.029 118.243 120.300 -0.046 0.000 2.588 52 Y HA 0.323 4.873 4.550 0.000 0.000 0.343 52 Y C -0.500 175.440 175.900 0.067 0.000 1.065 52 Y CA -1.056 57.074 58.100 0.050 0.000 1.038 52 Y CB 1.743 40.319 38.460 0.193 0.000 1.297 52 Y HN -0.216 nan 8.280 nan 0.000 0.467 53 C N 2.466 121.936 119.300 0.284 0.000 2.441 53 C HA 0.912 5.372 4.460 0.000 0.000 0.318 53 C C -1.261 173.862 174.990 0.222 0.000 1.222 53 C CA -0.468 58.668 59.018 0.197 0.000 1.474 53 C CB -0.165 27.654 27.740 0.131 0.000 2.125 53 C HN 0.589 nan 8.230 nan 0.000 0.479 54 V N 6.865 126.892 119.914 0.188 0.000 2.531 54 V HA 0.654 4.774 4.120 0.000 0.000 0.301 54 V C -0.349 175.824 176.094 0.133 0.000 1.034 54 V CA -0.537 61.866 62.300 0.172 0.000 0.865 54 V CB 1.684 33.638 31.823 0.219 0.000 0.995 54 V HN 0.851 nan 8.190 nan 0.000 0.424 55 R N 5.078 125.646 120.500 0.114 0.000 2.502 55 R HA 0.451 4.791 4.340 0.000 0.000 0.298 55 R C -2.925 173.441 176.300 0.109 0.000 1.018 55 R CA -1.502 54.660 56.100 0.103 0.000 0.899 55 R CB 2.963 33.313 30.300 0.084 0.000 1.181 55 R HN 0.470 nan 8.270 nan 0.000 0.444 56 P HA 0.052 nan 4.420 nan 0.000 0.277 56 P C -0.456 176.971 177.300 0.211 0.000 1.240 56 P CA -0.403 62.794 63.100 0.161 0.000 0.798 56 P CB 0.883 32.699 31.700 0.193 0.000 0.979 57 N N -0.192 118.592 118.700 0.140 0.000 2.336 57 N HA 0.001 4.742 4.740 0.000 0.000 0.189 57 N C -0.043 175.525 175.510 0.098 0.000 1.113 57 N CA -0.115 53.021 53.050 0.144 0.000 0.858 57 N CB -0.207 38.332 38.487 0.087 0.000 0.970 57 N HN 0.460 nan 8.380 nan 0.000 0.471 58 S N -3.163 112.512 115.700 -0.041 0.000 2.611 58 S HA 0.825 5.295 4.470 0.000 0.000 0.268 58 S C -0.389 173.731 174.600 -0.800 0.000 1.156 58 S CA -0.239 57.694 58.200 -0.445 0.000 0.817 58 S CB 1.763 64.851 63.200 -0.187 0.000 1.122 58 S HN 0.634 nan 8.310 nan 0.000 0.466 59 G N -0.496 107.554 108.800 -1.249 0.000 2.336 59 G HA2 0.504 4.464 3.960 0.000 0.000 0.286 59 G HA3 0.504 4.464 3.960 0.000 0.000 0.286 59 G C -2.090 172.535 174.900 -0.458 0.000 1.269 59 G CA 0.107 44.799 45.100 -0.681 0.000 0.873 59 G HN 1.579 nan 8.290 nan 0.000 0.494 60 V N 0.299 120.179 119.914 -0.057 0.000 2.841 60 V HA 0.641 4.761 4.120 0.000 0.000 0.310 60 V C -0.632 175.571 176.094 0.182 0.000 1.090 60 V CA -0.540 61.805 62.300 0.075 0.000 0.930 60 V CB 1.813 33.648 31.823 0.020 0.000 1.014 60 V HN 0.694 nan 8.190 nan 0.000 0.425 61 I N 2.591 123.285 120.570 0.207 0.000 2.382 61 I HA 0.414 4.584 4.170 0.000 0.000 0.286 61 I C -0.502 175.682 176.117 0.113 0.000 1.002 61 I CA -0.581 60.822 61.300 0.170 0.000 1.135 61 I CB 1.645 39.747 38.000 0.170 0.000 1.288 61 I HN 0.494 nan 8.210 nan 0.000 0.448 62 D N 8.393 128.844 120.400 0.085 0.000 2.423 62 D HA 0.113 4.753 4.640 0.000 0.000 0.238 62 D C -2.197 174.140 176.300 0.063 0.000 1.142 62 D CA -0.837 53.202 54.000 0.064 0.000 0.884 62 D CB 0.442 41.270 40.800 0.048 0.000 1.199 62 D HN 0.233 nan 8.370 nan 0.000 0.438 63 P HA 0.048 nan 4.420 nan 0.000 0.264 63 P C 0.790 178.115 177.300 0.041 0.000 1.183 63 P CA 0.320 63.453 63.100 0.054 0.000 0.763 63 P CB 0.606 32.330 31.700 0.041 0.000 0.807 64 G N 1.347 110.171 108.800 0.040 0.000 2.179 64 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 64 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 64 G C 0.373 175.288 174.900 0.025 0.000 0.977 64 G CA 0.246 45.364 45.100 0.029 0.000 0.641 64 G HN 0.629 nan 8.290 nan 0.000 0.533 65 S N -0.844 114.875 115.700 0.031 0.000 2.747 65 S HA 0.838 5.308 4.470 0.000 0.000 0.300 65 S C -0.245 174.367 174.600 0.020 0.000 1.121 65 S CA -0.084 58.133 58.200 0.028 0.000 0.995 65 S CB 2.040 65.264 63.200 0.040 0.000 1.113 65 S HN 0.966 nan 8.310 nan 0.000 0.547 66 I N 1.544 122.122 120.570 0.014 0.000 2.569 66 I HA 0.644 4.814 4.170 0.000 0.000 0.290 66 I C -1.445 174.671 176.117 -0.002 0.000 1.088 66 I CA -0.731 60.566 61.300 -0.005 0.000 1.047 66 I CB 1.506 39.498 38.000 -0.014 0.000 1.237 66 I HN 0.463 nan 8.210 nan 0.000 0.421 67 V N 2.601 122.497 119.914 -0.029 0.000 2.735 67 V HA 0.709 4.829 4.120 0.000 0.000 0.310 67 V C -0.550 175.497 176.094 -0.079 0.000 1.061 67 V CA -0.174 62.112 62.300 -0.022 0.000 0.913 67 V CB 1.625 33.465 31.823 0.030 0.000 1.005 67 V HN 0.730 nan 8.190 nan 0.000 0.428 68 T N 4.192 118.720 114.554 -0.045 0.000 2.770 68 T HA 0.598 4.949 4.350 0.000 0.000 0.283 68 T C -0.330 174.343 174.700 -0.044 0.000 0.988 68 T CA -0.292 61.772 62.100 -0.061 0.000 0.957 68 T CB 1.365 70.207 68.868 -0.042 0.000 0.930 68 T HN 0.715 nan 8.240 nan 0.000 0.443 69 V N 3.217 123.084 119.914 -0.077 0.000 2.439 69 V HA 0.455 4.576 4.120 0.000 0.000 0.282 69 V C 0.493 176.564 176.094 -0.038 0.000 1.039 69 V CA -0.594 61.682 62.300 -0.040 0.000 0.913 69 V CB 1.792 33.568 31.823 -0.079 0.000 0.983 69 V HN 0.896 nan 8.190 nan 0.000 0.460 70 S N 4.521 120.226 115.700 0.007 0.000 2.430 70 S HA 0.485 4.955 4.470 0.000 0.000 0.289 70 S C -0.571 174.055 174.600 0.043 0.000 1.143 70 S CA -0.514 57.697 58.200 0.017 0.000 1.067 70 S CB 0.687 63.911 63.200 0.039 0.000 0.964 70 S HN 0.490 nan 8.310 nan 0.000 0.485 71 V N 7.682 127.617 119.914 0.035 0.000 2.311 71 V HA 0.386 4.506 4.120 0.000 0.000 0.275 71 V C -0.148 176.137 176.094 0.318 0.000 1.022 71 V CA -0.361 62.005 62.300 0.111 0.000 0.830 71 V CB 0.907 32.662 31.823 -0.113 0.000 1.012 71 V HN 0.907 nan 8.190 nan 0.000 0.452 72 M N 5.811 125.609 119.600 0.331 0.000 2.080 72 M HA 0.398 4.879 4.480 0.000 0.000 0.350 72 M C -0.657 175.828 176.300 0.309 0.000 1.143 72 M CA -0.584 54.896 55.300 0.299 0.000 1.064 72 M CB 1.315 34.024 32.600 0.182 0.000 1.429 72 M HN 0.509 nan 8.290 nan 0.000 0.418 73 L N 4.749 126.140 121.223 0.281 0.000 2.361 73 L HA 0.205 4.545 4.340 0.000 0.000 0.278 73 L C 0.036 176.885 176.870 -0.035 0.000 1.113 73 L CA 0.192 54.993 54.840 -0.064 0.000 0.849 73 L CB 0.373 42.247 42.059 -0.309 0.000 1.155 73 L HN 0.497 nan 8.230 nan 0.000 0.452 74 Q N 6.519 126.231 119.800 -0.147 0.000 2.421 74 Q HA 0.282 4.622 4.340 0.000 0.000 0.255 74 Q C -2.181 173.871 176.000 0.087 0.000 1.013 74 Q CA -1.809 53.969 55.803 -0.041 0.000 0.895 74 Q CB 0.032 28.715 28.738 -0.090 0.000 1.271 74 Q HN 0.489 nan 8.270 nan 0.000 0.460 75 P HA 0.182 nan 4.420 nan 0.000 0.271 75 P C -0.776 176.695 177.300 0.284 0.000 1.218 75 P CA 0.129 63.343 63.100 0.190 0.000 0.780 75 P CB 0.254 32.007 31.700 0.088 0.000 0.901 76 F N -1.500 118.445 119.950 -0.009 0.000 2.741 76 F HA 0.403 4.930 4.527 0.000 0.000 0.311 76 F C -1.139 174.689 175.800 0.047 0.000 1.149 76 F CA -1.341 56.650 58.000 -0.015 0.000 0.930 76 F CB 0.675 39.627 39.000 -0.081 0.000 1.312 76 F HN -0.018 nan 8.300 nan 0.000 0.450 77 D N 2.376 122.795 120.400 0.033 0.000 2.367 77 D HA 0.045 4.685 4.640 0.000 0.000 0.255 77 D C -0.954 175.340 176.300 -0.011 0.000 1.300 77 D CA 0.472 54.460 54.000 -0.019 0.000 0.959 77 D CB -0.183 40.648 40.800 0.052 0.000 1.064 77 D HN 0.547 nan 8.370 nan 0.000 0.509 78 Y N 3.144 123.230 120.300 -0.357 0.000 2.496 78 Y HA 0.200 4.750 4.550 0.000 0.000 0.334 78 Y C -0.277 175.636 175.900 0.022 0.000 1.080 78 Y CA -0.703 57.243 58.100 -0.258 0.000 1.355 78 Y CB 0.582 38.911 38.460 -0.218 0.000 1.193 78 Y HN 0.169 nan 8.280 nan 0.000 0.523 79 D N 9.439 129.646 120.400 -0.322 0.000 2.454 79 D HA 0.249 4.889 4.640 0.000 0.000 0.225 79 D C -1.896 173.994 176.300 -0.682 0.000 1.081 79 D CA -2.580 51.191 54.000 -0.383 0.000 0.864 79 D CB 1.557 42.274 40.800 -0.139 0.000 1.040 79 D HN 0.396 nan 8.370 nan 0.000 0.517 80 P HA -0.113 nan 4.420 nan 0.000 0.220 80 P C 0.526 177.695 177.300 -0.219 0.000 1.148 80 P CA 0.663 63.378 63.100 -0.642 0.000 0.803 80 P CB 0.509 32.059 31.700 -0.250 0.000 0.782 81 N N -0.109 118.487 118.700 -0.173 0.000 2.467 81 N HA -0.033 4.707 4.740 0.000 0.000 0.184 81 N C 0.737 176.206 175.510 -0.069 0.000 1.106 81 N CA 0.442 53.442 53.050 -0.084 0.000 0.892 81 N CB 0.134 38.583 38.487 -0.064 0.000 0.969 81 N HN 0.403 nan 8.380 nan 0.000 0.454 82 E N 1.508 121.655 120.200 -0.087 0.000 2.146 82 E HA 0.132 4.482 4.350 0.000 0.000 0.282 82 E C -0.699 175.863 176.600 -0.064 0.000 0.989 82 E CA -0.502 55.859 56.400 -0.065 0.000 0.799 82 E CB 0.794 30.461 29.700 -0.054 0.000 1.088 82 E HN -0.238 nan 8.360 nan 0.000 0.397 83 K N 1.731 122.085 120.400 -0.077 0.000 2.118 83 K HA 0.186 4.506 4.320 0.000 0.000 0.267 83 K C -0.607 175.857 176.600 -0.227 0.000 0.991 83 K CA -0.442 55.778 56.287 -0.113 0.000 0.916 83 K CB 1.648 34.107 32.500 -0.068 0.000 1.041 83 K HN 0.376 nan 8.250 nan 0.000 0.455 84 S N 2.052 117.505 115.700 -0.411 0.000 2.549 84 S HA 0.104 4.574 4.470 0.000 0.000 0.279 84 S C 0.618 174.986 174.600 -0.386 0.000 1.321 84 S CA -0.104 57.696 58.200 -0.666 0.000 1.054 84 S CB 0.405 62.790 63.200 -1.358 0.000 0.899 84 S HN 0.601 nan 8.310 nan 0.000 0.497 85 K N 2.933 123.136 120.400 -0.328 0.000 2.374 85 K HA 0.163 4.483 4.320 0.000 0.000 0.196 85 K C 0.005 176.601 176.600 -0.007 0.000 1.023 85 K CA -0.015 56.195 56.287 -0.129 0.000 1.103 85 K CB -0.019 32.437 32.500 -0.074 0.000 0.848 85 K HN 0.810 nan 8.250 nan 0.000 0.528 86 H N 0.429 119.450 119.070 -0.083 0.000 2.707 86 H HA 0.169 4.725 4.556 0.000 0.000 0.359 86 H C -0.415 174.916 175.328 0.005 0.000 1.113 86 H CA -0.118 55.920 56.048 -0.017 0.000 1.422 86 H CB 0.959 30.782 29.762 0.102 0.000 1.443 86 H HN -0.083 nan 8.280 nan 0.000 0.591 87 K N 1.759 122.213 120.400 0.091 0.000 2.480 87 K HA 0.417 4.737 4.320 0.000 0.000 0.258 87 K C -1.449 175.113 176.600 -0.062 0.000 0.990 87 K CA -0.743 55.590 56.287 0.076 0.000 0.857 87 K CB 2.074 34.593 32.500 0.030 0.000 1.384 87 K HN 0.269 nan 8.250 nan 0.000 0.446 88 F N 1.022 120.945 119.950 -0.045 0.000 2.593 88 F HA 0.568 5.095 4.527 0.000 0.000 0.320 88 F C -0.354 175.419 175.800 -0.045 0.000 1.060 88 F CA -0.859 57.099 58.000 -0.070 0.000 0.940 88 F CB 2.161 41.109 39.000 -0.086 0.000 1.268 88 F HN 0.285 nan 8.300 nan 0.000 0.475 89 M N 2.596 122.269 119.600 0.120 0.000 2.326 89 M HA 0.648 5.128 4.480 0.000 0.000 0.292 89 M C -2.181 174.168 176.300 0.080 0.000 1.081 89 M CA -0.580 54.758 55.300 0.064 0.000 0.919 89 M CB 1.664 34.263 32.600 -0.003 0.000 1.634 89 M HN 0.266 nan 8.290 nan 0.000 0.451 90 V N 5.112 125.064 119.914 0.063 0.000 2.334 90 V HA 0.389 4.509 4.120 0.000 0.000 0.281 90 V C -0.468 175.663 176.094 0.062 0.000 1.016 90 V CA -0.520 61.822 62.300 0.069 0.000 0.832 90 V CB 1.382 33.225 31.823 0.033 0.000 0.999 90 V HN 0.832 nan 8.190 nan 0.000 0.439 91 Q N 2.934 122.773 119.800 0.065 0.000 2.256 91 Q HA 0.692 5.032 4.340 0.000 0.000 0.257 91 Q C -0.094 176.032 176.000 0.209 0.000 0.936 91 Q CA -0.419 55.425 55.803 0.068 0.000 0.903 91 Q CB 2.434 31.137 28.738 -0.058 0.000 1.263 91 Q HN 0.911 nan 8.270 nan 0.000 0.440 92 T N -0.543 114.147 114.554 0.226 0.000 2.883 92 T HA 0.821 5.171 4.350 0.000 0.000 0.301 92 T C -0.727 174.056 174.700 0.137 0.000 1.158 92 T CA -0.740 61.507 62.100 0.246 0.000 1.007 92 T CB 1.485 70.401 68.868 0.079 0.000 1.186 92 T HN 0.611 nan 8.240 nan 0.000 0.499 93 I N 0.433 121.008 120.570 0.009 0.000 2.918 93 I HA 0.607 4.777 4.170 0.000 0.000 0.301 93 I C -1.489 174.502 176.117 -0.211 0.000 1.312 93 I CA -1.584 59.626 61.300 -0.150 0.000 1.007 93 I CB 1.893 39.779 38.000 -0.189 0.000 1.281 93 I HN 0.777 nan 8.210 nan 0.000 0.440 94 F N 4.316 124.247 119.950 -0.032 0.000 2.471 94 F HA 0.462 4.990 4.527 0.000 0.000 0.353 94 F C 1.054 176.806 175.800 -0.080 0.000 1.113 94 F CA -0.170 57.810 58.000 -0.034 0.000 1.262 94 F CB 0.974 39.961 39.000 -0.022 0.000 1.146 94 F HN 0.472 nan 8.300 nan 0.000 0.578 95 A N 5.462 128.367 122.820 0.142 0.000 2.491 95 A HA 0.332 4.652 4.320 0.000 0.000 0.261 95 A C -1.951 175.634 177.584 0.002 0.000 1.101 95 A CA -1.231 50.813 52.037 0.013 0.000 0.772 95 A CB -0.755 18.250 19.000 0.009 0.000 1.043 95 A HN 0.488 nan 8.150 nan 0.000 0.501 96 P HA 0.403 nan 4.420 nan 0.000 0.274 96 P C -2.285 174.992 177.300 -0.040 0.000 1.256 96 P CA -0.869 62.203 63.100 -0.046 0.000 0.795 96 P CB -0.576 31.079 31.700 -0.075 0.000 1.038 101 D N 1.152 121.538 120.400 -0.023 0.000 2.375 101 D HA 0.404 5.044 4.640 0.000 0.000 0.247 101 D C 0.635 176.920 176.300 -0.025 0.000 1.061 101 D CA -0.339 53.652 54.000 -0.014 0.000 0.834 101 D CB 1.420 42.219 40.800 -0.003 0.000 1.247 101 D HN 0.087 nan 8.370 nan 0.000 0.489 102 M N 2.001 121.597 119.600 -0.007 0.000 2.349 102 M HA -0.049 4.431 4.480 0.000 0.000 0.266 102 M C 1.522 177.876 176.300 0.089 0.000 1.076 102 M CA 0.804 56.103 55.300 -0.002 0.000 1.126 102 M CB -0.502 32.128 32.600 0.050 0.000 1.392 102 M HN 0.455 nan 8.290 nan 0.000 0.440 103 E N 0.946 121.209 120.200 0.104 0.000 2.023 103 E HA -0.130 4.220 4.350 0.000 0.000 0.196 103 E C 2.122 178.777 176.600 0.092 0.000 1.003 103 E CA 1.724 58.201 56.400 0.129 0.000 0.809 103 E CB -0.511 29.234 29.700 0.076 0.000 0.755 103 E HN 0.463 nan 8.360 nan 0.000 0.449 104 A N 1.015 123.855 122.820 0.033 0.000 2.024 104 A HA -0.149 4.171 4.320 0.000 0.000 0.220 104 A C 2.616 180.185 177.584 -0.024 0.000 1.164 104 A CA 1.463 53.506 52.037 0.009 0.000 0.643 104 A CB -0.582 18.414 19.000 -0.006 0.000 0.806 104 A HN 0.136 nan 8.150 nan 0.000 0.451 105 V N -2.150 117.711 119.914 -0.087 0.000 2.270 105 V HA -0.271 3.849 4.120 0.000 0.000 0.245 105 V C 2.241 178.180 176.094 -0.258 0.000 1.043 105 V CA 1.866 64.024 62.300 -0.236 0.000 1.014 105 V CB -0.992 30.593 31.823 -0.397 0.000 0.645 105 V HN 0.831 nan 8.190 nan 0.000 0.447 106 W N 1.115 122.408 121.300 -0.011 0.000 2.402 106 W HA -0.155 4.505 4.660 0.000 0.000 0.286 106 W C 2.494 179.010 176.519 -0.005 0.000 1.221 106 W CA 1.406 58.745 57.345 -0.010 0.000 1.257 106 W CB -0.204 29.246 29.460 -0.016 0.000 1.120 106 W HN 0.301 nan 8.180 nan 0.000 0.551 107 K N -0.190 120.314 120.400 0.175 0.000 2.228 107 K HA -0.024 4.296 4.320 0.000 0.000 0.202 107 K C 1.590 178.233 176.600 0.071 0.000 1.051 107 K CA 1.194 57.550 56.287 0.114 0.000 0.960 107 K CB -0.376 32.172 32.500 0.080 0.000 0.743 107 K HN -0.041 nan 8.250 nan 0.000 0.458 108 E N 1.215 121.438 120.200 0.039 0.000 2.274 108 E HA 0.048 4.398 4.350 0.000 0.000 0.194 108 E C 0.148 176.758 176.600 0.017 0.000 0.996 108 E CA 0.436 56.844 56.400 0.014 0.000 0.840 108 E CB 0.056 29.748 29.700 -0.013 0.000 0.772 108 E HN 0.444 nan 8.360 nan 0.000 0.491 109 A N 1.985 124.823 122.820 0.029 0.000 2.548 109 A HA 0.000 4.320 4.320 0.000 0.000 0.247 109 A C 0.133 177.752 177.584 0.059 0.000 1.067 109 A CA 0.331 52.392 52.037 0.040 0.000 0.757 109 A CB -0.035 19.019 19.000 0.090 0.000 0.996 109 A HN -0.047 nan 8.150 nan 0.000 0.504 110 K N 3.658 124.086 120.400 0.046 0.000 2.154 110 K HA 0.291 4.611 4.320 0.000 0.000 0.264 110 K C -1.607 175.027 176.600 0.056 0.000 1.008 110 K CA -1.571 54.742 56.287 0.045 0.000 0.937 110 K CB 0.770 33.291 32.500 0.036 0.000 1.002 110 K HN 0.432 nan 8.250 nan 0.000 0.469 111 P HA -0.142 nan 4.420 nan 0.000 0.221 111 P C -0.112 177.217 177.300 0.048 0.000 1.150 111 P CA 1.117 64.249 63.100 0.052 0.000 0.800 111 P CB 0.131 31.855 31.700 0.040 0.000 0.787 112 D N 0.553 120.978 120.400 0.043 0.000 2.311 112 D HA -0.175 4.466 4.640 0.000 0.000 0.212 112 D C 1.429 177.761 176.300 0.053 0.000 0.972 112 D CA 0.916 54.942 54.000 0.043 0.000 0.887 112 D CB -0.896 39.927 40.800 0.039 0.000 0.915 112 D HN 0.365 nan 8.370 nan 0.000 0.497 113 E N -0.298 119.936 120.200 0.058 0.000 2.442 113 E HA 0.135 4.485 4.350 0.000 0.000 0.195 113 E C 0.554 177.183 176.600 0.048 0.000 1.030 113 E CA -0.097 56.342 56.400 0.065 0.000 0.869 113 E CB 0.576 30.313 29.700 0.061 0.000 0.857 113 E HN 0.278 nan 8.360 nan 0.000 0.505 114 L N 1.557 122.816 121.223 0.060 0.000 2.307 114 L HA 0.394 4.735 4.340 0.000 0.000 0.282 114 L C -0.196 176.700 176.870 0.044 0.000 1.051 114 L CA -0.270 54.618 54.840 0.079 0.000 0.804 114 L CB 1.091 43.218 42.059 0.113 0.000 1.197 114 L HN -0.052 nan 8.230 nan 0.000 0.431 115 M N 3.024 122.644 119.600 0.033 0.000 2.535 115 M HA 0.435 4.916 4.480 0.000 0.000 0.314 115 M C -1.398 174.918 176.300 0.028 0.000 1.153 115 M CA -0.611 54.694 55.300 0.008 0.000 0.924 115 M CB 2.366 34.938 32.600 -0.047 0.000 1.710 115 M HN 0.374 nan 8.290 nan 0.000 0.451 116 D N 0.896 121.307 120.400 0.018 0.000 2.738 116 D HA 0.547 5.187 4.640 0.000 0.000 0.237 116 D C -1.292 175.016 176.300 0.012 0.000 1.123 116 D CA -0.302 53.709 54.000 0.019 0.000 0.856 116 D CB 2.384 43.192 40.800 0.013 0.000 1.552 116 D HN 0.450 nan 8.370 nan 0.000 0.480 117 S N 0.815 116.524 115.700 0.014 0.000 2.536 117 S HA 0.557 5.027 4.470 0.000 0.000 0.298 117 S C -0.311 174.302 174.600 0.021 0.000 1.083 117 S CA -0.909 57.298 58.200 0.011 0.000 0.995 117 S CB 2.178 65.378 63.200 0.000 0.000 1.058 117 S HN 0.182 nan 8.310 nan 0.000 0.488 118 K N 1.408 121.822 120.400 0.022 0.000 2.270 118 K HA 0.685 5.005 4.320 0.000 0.000 0.255 118 K C -1.486 175.139 176.600 0.042 0.000 0.936 118 K CA -0.557 55.752 56.287 0.036 0.000 0.809 118 K CB 1.379 33.894 32.500 0.024 0.000 1.131 118 K HN 0.362 nan 8.250 nan 0.000 0.427 119 L N 1.682 122.949 121.223 0.073 0.000 2.381 119 L HA 0.540 4.880 4.340 0.000 0.000 0.268 119 L C -0.319 176.617 176.870 0.110 0.000 0.997 119 L CA -0.769 54.114 54.840 0.071 0.000 0.818 119 L CB 1.871 43.961 42.059 0.052 0.000 1.310 119 L HN 0.469 nan 8.230 nan 0.000 0.416 120 R N 1.038 121.589 120.500 0.086 0.000 2.368 120 R HA 0.601 4.941 4.340 0.000 0.000 0.302 120 R C -1.153 175.229 176.300 0.138 0.000 1.002 120 R CA -0.495 55.660 56.100 0.092 0.000 0.929 120 R CB 1.093 31.421 30.300 0.046 0.000 1.073 120 R HN 0.732 nan 8.270 nan 0.000 0.464 121 C N 3.533 122.945 119.300 0.186 0.000 2.466 121 C HA 0.511 4.971 4.460 0.000 0.000 0.379 121 C C -0.266 174.798 174.990 0.124 0.000 1.251 121 C CA -0.609 58.585 59.018 0.293 0.000 2.263 121 C CB 0.779 28.787 27.740 0.447 0.000 2.511 121 C HN 0.508 nan 8.230 nan 0.000 0.573 122 V N 3.241 123.322 119.914 0.279 0.000 2.577 122 V HA 0.454 4.574 4.120 0.000 0.000 0.303 122 V C -0.938 175.476 176.094 0.533 0.000 1.042 122 V CA -0.407 62.014 62.300 0.202 0.000 0.872 122 V CB 1.189 33.109 31.823 0.162 0.000 0.998 122 V HN 0.614 nan 8.190 nan 0.000 0.423 123 F N 2.576 122.689 119.950 0.271 0.000 2.404 123 F HA 0.660 5.187 4.527 0.000 0.000 0.354 123 F C 0.399 176.378 175.800 0.297 0.000 1.122 123 F CA -1.271 56.916 58.000 0.311 0.000 1.080 123 F CB 1.101 40.213 39.000 0.187 0.000 1.131 123 F HN 0.610 nan 8.300 nan 0.000 0.471 124 E N 2.700 123.166 120.200 0.444 0.000 2.281 124 E HA 0.697 5.047 4.350 0.000 0.000 0.262 124 E C -1.370 175.340 176.600 0.183 0.000 0.933 124 E CA -0.874 55.692 56.400 0.275 0.000 0.809 124 E CB 2.388 32.195 29.700 0.179 0.000 1.242 124 E HN 0.613 nan 8.360 nan 0.000 0.418 125 M N 0.000 119.683 119.600 0.138 0.000 2.572 125 M HA 0.000 4.480 4.480 0.000 0.000 0.227 125 M CA 0.000 55.321 55.300 0.036 0.000 0.988 125 M CB 0.000 32.691 32.600 0.153 0.000 1.302 125 M HN 0.000 nan 8.290 nan 0.000 0.411