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 1rnv_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSXXXXX XXXNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.603 176.600 0.006 0.000 0.988 1 K CA 0.000 56.290 56.287 0.004 0.000 0.838 1 K CB 0.000 32.503 32.500 0.005 0.000 1.064 2 E N 1.433 121.637 120.200 0.006 0.000 2.156 2 E HA 0.291 4.634 4.350 -0.012 0.000 0.279 2 E C -0.365 176.241 176.600 0.010 0.000 0.965 2 E CA -0.384 56.020 56.400 0.007 0.000 0.789 2 E CB 0.981 30.683 29.700 0.005 0.000 1.098 2 E HN 0.571 nan 8.360 nan 0.000 0.397 3 T N 0.964 115.524 114.554 0.010 0.000 2.754 3 T HA 0.286 4.629 4.350 -0.012 0.000 0.286 3 T C 1.253 175.959 174.700 0.009 0.000 0.997 3 T CA -0.036 62.069 62.100 0.009 0.000 0.982 3 T CB 1.427 70.299 68.868 0.006 0.000 1.027 3 T HN 0.466 nan 8.240 nan 0.000 0.529 4 A N 0.697 123.517 122.820 0.000 0.000 1.969 4 A HA 0.225 4.538 4.320 -0.012 0.000 0.218 4 A C 2.622 180.196 177.584 -0.016 0.000 1.169 4 A CA 1.648 53.673 52.037 -0.020 0.000 0.635 4 A CB -1.500 17.475 19.000 -0.042 0.000 0.810 4 A HN 1.196 nan 8.150 nan 0.000 0.445 5 A N -0.083 122.728 122.820 -0.014 0.000 1.898 5 A HA 0.212 4.525 4.320 -0.012 0.000 0.216 5 A C 2.504 180.133 177.584 0.075 0.000 1.181 5 A CA 1.898 53.938 52.037 0.004 0.000 0.620 5 A CB -1.008 17.978 19.000 -0.024 0.000 0.819 5 A HN 1.009 nan 8.150 nan 0.000 0.442 6 A N -0.147 122.702 122.820 0.047 0.000 1.902 6 A HA -0.184 4.129 4.320 -0.012 0.000 0.217 6 A C 2.144 179.758 177.584 0.049 0.000 1.181 6 A CA 2.034 54.099 52.037 0.048 0.000 0.623 6 A CB -0.467 18.548 19.000 0.025 0.000 0.818 6 A HN 0.554 nan 8.150 nan 0.000 0.443 7 K N -1.513 118.910 120.400 0.039 0.000 2.057 7 K HA -0.165 4.148 4.320 -0.012 0.000 0.207 7 K C 1.815 178.426 176.600 0.018 0.000 1.049 7 K CA 1.598 57.891 56.287 0.011 0.000 0.931 7 K CB -0.338 32.169 32.500 0.010 0.000 0.714 7 K HN 0.410 nan 8.250 nan 0.000 0.440 8 F N 2.290 122.217 119.950 -0.039 0.000 2.095 8 F HA -0.206 4.311 4.527 -0.017 0.000 0.298 8 F C 1.815 177.649 175.800 0.056 0.000 1.104 8 F CA 1.937 59.968 58.000 0.051 0.000 1.232 8 F CB -0.056 38.959 39.000 0.025 0.000 0.987 8 F HN 0.143 nan 8.300 nan 0.000 0.475 9 E N -0.089 120.228 120.200 0.195 0.000 2.051 9 E HA -0.270 4.073 4.350 -0.012 0.000 0.192 9 E C 2.336 178.922 176.600 -0.023 0.000 0.991 9 E CA 1.364 57.825 56.400 0.101 0.000 0.799 9 E CB -0.360 29.416 29.700 0.127 0.000 0.748 9 E HN 0.397 nan 8.360 nan 0.000 0.449 10 R N 1.022 121.500 120.500 -0.038 0.000 2.081 10 R HA -0.187 4.146 4.340 -0.012 0.000 0.235 10 R C 2.130 178.355 176.300 -0.125 0.000 1.131 10 R CA 1.681 57.748 56.100 -0.055 0.000 0.960 10 R CB 0.023 30.295 30.300 -0.047 0.000 0.856 10 R HN 0.223 nan 8.270 nan 0.000 0.436 11 Q N -1.499 118.121 119.800 -0.299 0.000 2.245 11 Q HA -0.083 4.250 4.340 -0.012 0.000 0.201 11 Q C 1.038 176.539 176.000 -0.832 0.000 0.955 11 Q CA 0.859 56.315 55.803 -0.578 0.000 0.870 11 Q CB 0.372 28.591 28.738 -0.864 0.000 0.945 11 Q HN 0.587 nan 8.270 nan 0.000 0.461 12 H N -2.025 116.777 119.070 -0.447 0.000 3.440 12 H HA 0.236 4.782 4.556 -0.015 0.000 0.259 12 H C 0.123 175.313 175.328 -0.229 0.000 1.120 12 H CA -0.019 55.694 56.048 -0.559 0.000 1.191 12 H CB 0.861 30.057 29.762 -0.943 0.000 1.537 12 H HN 0.096 nan 8.280 nan 0.000 0.547 13 M N 1.588 121.183 119.600 -0.009 0.000 2.144 13 M HA 0.182 4.655 4.480 -0.012 0.000 0.356 13 M C -0.412 175.943 176.300 0.091 0.000 1.217 13 M CA -0.137 55.200 55.300 0.061 0.000 1.087 13 M CB 1.134 33.781 32.600 0.079 0.000 1.609 13 M HN 0.002 nan 8.290 nan 0.000 0.467 14 D N 2.119 122.547 120.400 0.047 0.000 2.517 14 D HA 0.323 4.957 4.640 -0.012 0.000 0.263 14 D C -0.722 175.626 176.300 0.082 0.000 1.233 14 D CA -0.001 54.024 54.000 0.041 0.000 0.849 14 D CB 0.831 41.635 40.800 0.007 0.000 1.261 14 D HN 0.396 nan 8.370 nan 0.000 0.516 25 Y N 0.599 120.891 120.300 -0.014 0.000 2.151 25 Y HA -0.200 4.342 4.550 -0.013 0.000 0.284 25 Y C 1.770 177.629 175.900 -0.068 0.000 1.166 25 Y CA 2.055 60.123 58.100 -0.054 0.000 1.163 25 Y CB -0.381 38.048 38.460 -0.052 0.000 0.974 25 Y HN 0.688 nan 8.280 nan 0.000 0.511 26 c N 0.781 119.392 118.600 0.018 0.000 2.446 26 c HA -0.171 4.392 4.570 -0.012 0.000 0.277 26 c C 2.566 176.545 174.090 -0.187 0.000 1.275 26 c CA 1.455 57.727 56.329 -0.096 0.000 1.727 26 c CB -1.493 41.073 42.510 0.093 0.000 2.010 26 c HN 0.660 nan 8.230 nan 0.000 0.486 27 N N 0.173 118.865 118.700 -0.013 0.000 2.084 27 N HA -0.185 4.548 4.740 -0.012 0.000 0.190 27 N C 1.865 177.331 175.510 -0.074 0.000 1.030 27 N CA 1.206 54.281 53.050 0.041 0.000 0.849 27 N CB -0.237 38.308 38.487 0.096 0.000 1.012 27 N HN 0.676 nan 8.380 nan 0.000 0.423 28 Q N 0.081 119.801 119.800 -0.132 0.000 2.050 28 Q HA -0.053 4.281 4.340 -0.012 0.000 0.202 28 Q C 1.979 177.821 176.000 -0.262 0.000 0.980 28 Q CA 1.045 56.746 55.803 -0.170 0.000 0.840 28 Q CB 0.003 28.643 28.738 -0.163 0.000 0.898 28 Q HN 0.393 nan 8.270 nan 0.000 0.424 29 M N -0.391 118.926 119.600 -0.472 0.000 2.288 29 M HA -0.012 4.461 4.480 -0.012 0.000 0.266 29 M C 1.996 178.131 176.300 -0.275 0.000 1.072 29 M CA 0.924 55.882 55.300 -0.571 0.000 1.132 29 M CB -0.352 31.482 32.600 -1.276 0.000 1.386 29 M HN 0.287 nan 8.290 nan 0.000 0.432 30 M N -0.218 119.261 119.600 -0.201 0.000 2.175 30 M HA -0.168 4.305 4.480 -0.012 0.000 0.264 30 M C 2.049 178.306 176.300 -0.072 0.000 1.063 30 M CA 1.468 56.703 55.300 -0.108 0.000 1.119 30 M CB -1.118 31.290 32.600 -0.319 0.000 1.377 30 M HN 0.134 nan 8.290 nan 0.000 0.415 31 K N 0.829 121.184 120.400 -0.076 0.000 2.007 31 K HA -0.080 4.233 4.320 -0.012 0.000 0.206 31 K C 2.122 178.694 176.600 -0.046 0.000 1.047 31 K CA 1.855 58.121 56.287 -0.035 0.000 0.937 31 K CB -0.142 32.340 32.500 -0.029 0.000 0.718 31 K HN 0.324 nan 8.250 nan 0.000 0.438 32 S N 0.333 115.984 115.700 -0.081 0.000 2.383 32 S HA -0.123 4.340 4.470 -0.012 0.000 0.229 32 S C 1.599 176.165 174.600 -0.057 0.000 1.030 32 S CA 0.807 58.961 58.200 -0.076 0.000 1.002 32 S CB -0.343 62.790 63.200 -0.111 0.000 0.829 32 S HN 0.185 nan 8.310 nan 0.000 0.467 33 R N 2.186 122.654 120.500 -0.054 0.000 2.363 33 R HA 0.237 4.570 4.340 -0.012 0.000 0.236 33 R C 0.459 176.740 176.300 -0.031 0.000 0.966 33 R CA 0.209 56.291 56.100 -0.029 0.000 1.100 33 R CB -1.806 28.508 30.300 0.023 0.000 1.125 33 R HN 0.793 nan 8.270 nan 0.000 0.514 34 N N 0.630 119.315 118.700 -0.026 0.000 2.740 34 N HA -0.211 4.522 4.740 -0.012 0.000 0.248 34 N C -0.182 175.314 175.510 -0.024 0.000 1.062 34 N CA -0.079 52.961 53.050 -0.018 0.000 0.704 34 N CB -0.539 37.937 38.487 -0.018 0.000 0.968 34 N HN 0.125 nan 8.380 nan 0.000 0.547 35 L N -0.425 120.781 121.223 -0.028 0.000 2.357 35 L HA 0.133 4.466 4.340 -0.012 0.000 0.211 35 L C 2.120 178.998 176.870 0.013 0.000 1.075 35 L CA 1.723 56.541 54.840 -0.037 0.000 0.830 35 L CB 0.209 42.216 42.059 -0.087 0.000 0.996 35 L HN 0.477 nan 8.230 nan 0.000 0.467 36 T N -5.404 109.178 114.554 0.045 0.000 3.252 36 T HA 0.196 4.539 4.350 -0.012 0.000 0.286 36 T C 1.267 176.072 174.700 0.174 0.000 1.013 36 T CA -0.358 61.820 62.100 0.130 0.000 0.914 36 T CB 0.104 69.076 68.868 0.173 0.000 1.131 36 T HN 0.001 nan 8.240 nan 0.000 0.529 37 K N 1.702 122.172 120.400 0.117 0.000 2.167 37 K HA -0.004 4.309 4.320 -0.012 0.000 0.203 37 K C 1.007 177.739 176.600 0.220 0.000 1.052 37 K CA 1.492 57.863 56.287 0.139 0.000 0.956 37 K CB 0.125 32.666 32.500 0.069 0.000 0.735 37 K HN 0.505 nan 8.250 nan 0.000 0.451 38 D N -0.543 119.918 120.400 0.103 0.000 2.540 38 D HA 0.033 4.666 4.640 -0.012 0.000 0.229 38 D C -0.064 175.988 176.300 -0.413 0.000 1.250 38 D CA -0.409 53.542 54.000 -0.080 0.000 0.817 38 D CB 0.206 40.966 40.800 -0.067 0.000 1.060 38 D HN 0.147 nan 8.370 nan 0.000 0.508 39 R N -2.240 118.109 120.500 -0.253 0.000 2.780 39 R HA 0.584 4.917 4.340 -0.012 0.000 0.280 39 R C -1.753 174.615 176.300 0.114 0.000 1.016 39 R CA -0.904 55.039 56.100 -0.262 0.000 0.854 39 R CB 0.204 30.414 30.300 -0.149 0.000 1.293 39 R HN -0.062 nan 8.270 nan 0.000 0.483 40 c N 1.182 119.868 118.600 0.144 0.000 2.281 40 c HA 0.475 5.038 4.570 -0.012 0.000 0.323 40 c C -0.129 174.050 174.090 0.148 0.000 1.270 40 c CA -0.503 55.946 56.329 0.200 0.000 1.559 40 c CB 0.712 43.311 42.510 0.149 0.000 2.239 40 c HN 0.686 nan 8.230 nan 0.000 0.488 41 K N 4.061 124.580 120.400 0.198 0.000 2.297 41 K HA 0.223 4.536 4.320 -0.012 0.000 0.286 41 K C -1.753 174.964 176.600 0.196 0.000 1.053 41 K CA -1.057 55.311 56.287 0.135 0.000 0.940 41 K CB 1.079 33.621 32.500 0.071 0.000 1.019 41 K HN 0.306 nan 8.250 nan 0.000 0.475 42 P HA -0.156 nan 4.420 nan 0.000 0.215 42 P C -0.392 177.010 177.300 0.169 0.000 1.157 42 P CA 0.694 63.861 63.100 0.113 0.000 0.863 42 P CB 0.152 31.887 31.700 0.058 0.000 0.787 43 V N -4.428 115.557 119.914 0.120 0.000 3.049 43 V HA 0.793 4.906 4.120 -0.012 0.000 0.309 43 V C -1.205 174.886 176.094 -0.005 0.000 1.148 43 V CA -1.115 61.239 62.300 0.090 0.000 0.990 43 V CB 2.181 34.039 31.823 0.058 0.000 1.039 43 V HN -0.075 nan 8.190 nan 0.000 0.430 44 N N 0.471 119.117 118.700 -0.090 0.000 2.504 44 N HA 0.681 5.415 4.740 -0.012 0.000 0.268 44 N C -1.276 174.022 175.510 -0.353 0.000 1.184 44 N CA -0.140 52.754 53.050 -0.259 0.000 0.875 44 N CB 2.740 40.968 38.487 -0.431 0.000 1.630 44 N HN 0.962 nan 8.380 nan 0.000 0.486 45 T N 2.089 116.343 114.554 -0.499 0.000 2.829 45 T HA 0.560 4.903 4.350 -0.012 0.000 0.280 45 T C -1.065 173.246 174.700 -0.649 0.000 0.999 45 T CA -0.168 61.595 62.100 -0.562 0.000 0.983 45 T CB 0.244 68.575 68.868 -0.895 0.000 0.968 45 T HN 0.258 nan 8.240 nan 0.000 0.446 46 F N 1.531 121.351 119.950 -0.217 0.000 2.469 46 F HA 0.600 5.124 4.527 -0.005 0.000 0.332 46 F C -0.026 175.577 175.800 -0.329 0.000 1.103 46 F CA -1.023 56.837 58.000 -0.233 0.000 0.979 46 F CB 1.557 40.480 39.000 -0.128 0.000 1.137 46 F HN 0.177 nan 8.300 nan 0.000 0.463 47 V N 3.162 123.005 119.914 -0.119 0.000 2.398 47 V HA 0.257 4.370 4.120 -0.012 0.000 0.286 47 V C -0.222 175.759 176.094 -0.189 0.000 1.026 47 V CA -0.815 61.429 62.300 -0.092 0.000 0.868 47 V CB 1.156 33.026 31.823 0.079 0.000 0.982 47 V HN 0.648 nan 8.190 nan 0.000 0.443 48 H N 4.199 123.321 119.070 0.087 0.000 2.483 48 H HA 0.494 5.044 4.556 -0.010 0.000 0.224 48 H C -0.288 175.070 175.328 0.050 0.000 1.690 48 H CA -0.167 55.911 56.048 0.051 0.000 1.217 48 H CB 0.400 30.163 29.762 0.000 0.000 1.619 48 H HN 0.639 nan 8.280 nan 0.000 0.528 49 E N 0.640 120.910 120.200 0.116 0.000 2.446 49 E HA 0.192 4.536 4.350 -0.012 0.000 0.276 49 E C -0.102 176.550 176.600 0.087 0.000 0.969 49 E CA -0.766 55.693 56.400 0.098 0.000 0.800 49 E CB 2.047 31.804 29.700 0.095 0.000 1.341 49 E HN 0.362 nan 8.360 nan 0.000 0.460 50 S N 0.244 115.988 115.700 0.073 0.000 2.579 50 S HA 0.028 4.491 4.470 -0.012 0.000 0.275 50 S C 1.172 175.816 174.600 0.074 0.000 1.345 50 S CA -0.506 57.733 58.200 0.066 0.000 1.031 50 S CB 0.601 63.833 63.200 0.052 0.000 0.892 50 S HN 0.522 nan 8.310 nan 0.000 0.529 51 L N 2.639 123.906 121.223 0.073 0.000 2.042 51 L HA 0.035 4.368 4.340 -0.012 0.000 0.210 51 L C 2.585 179.494 176.870 0.065 0.000 1.076 51 L CA 2.412 57.303 54.840 0.084 0.000 0.749 51 L CB -1.632 40.473 42.059 0.077 0.000 0.893 51 L HN 0.964 nan 8.230 nan 0.000 0.432 52 A N -1.127 121.722 122.820 0.048 0.000 1.969 52 A HA -0.182 4.131 4.320 -0.012 0.000 0.218 52 A C 1.929 179.533 177.584 0.033 0.000 1.169 52 A CA 1.693 53.750 52.037 0.033 0.000 0.635 52 A CB -0.677 18.340 19.000 0.029 0.000 0.810 52 A HN 0.512 nan 8.150 nan 0.000 0.445 53 D N -0.484 119.943 120.400 0.045 0.000 2.183 53 D HA -0.057 4.576 4.640 -0.012 0.000 0.203 53 D C 1.959 178.289 176.300 0.048 0.000 0.969 53 D CA 1.103 55.131 54.000 0.048 0.000 0.842 53 D CB -0.165 40.669 40.800 0.056 0.000 0.957 53 D HN 0.240 nan 8.370 nan 0.000 0.484 54 V N 0.662 120.615 119.914 0.066 0.000 2.488 54 V HA -0.177 3.936 4.120 -0.012 0.000 0.246 54 V C 2.336 178.437 176.094 0.011 0.000 1.046 54 V CA 1.265 63.611 62.300 0.076 0.000 1.053 54 V CB -0.414 31.509 31.823 0.165 0.000 0.679 54 V HN 0.153 nan 8.190 nan 0.000 0.458 55 Q N 0.092 119.891 119.800 -0.002 0.000 2.170 55 Q HA -0.158 4.175 4.340 -0.012 0.000 0.203 55 Q C 2.329 178.287 176.000 -0.071 0.000 0.976 55 Q CA 1.604 57.371 55.803 -0.060 0.000 0.858 55 Q CB -0.392 28.326 28.738 -0.035 0.000 0.907 55 Q HN 0.670 nan 8.270 nan 0.000 0.433 56 A N 0.296 123.096 122.820 -0.033 0.000 2.070 56 A HA -0.106 4.207 4.320 -0.012 0.000 0.220 56 A C 2.189 179.733 177.584 -0.067 0.000 1.159 56 A CA 0.910 52.928 52.037 -0.032 0.000 0.656 56 A CB -0.386 18.619 19.000 0.008 0.000 0.800 56 A HN 0.217 nan 8.150 nan 0.000 0.453 57 V N -1.054 118.812 119.914 -0.081 0.000 2.720 57 V HA -0.279 3.835 4.120 -0.012 0.000 0.256 57 V C 2.231 178.210 176.094 -0.191 0.000 1.082 57 V CA 1.691 63.924 62.300 -0.112 0.000 1.101 57 V CB -1.092 30.687 31.823 -0.073 0.000 0.693 57 V HN 0.710 nan 8.190 nan 0.000 0.479 58 c N 0.793 119.225 118.600 -0.280 0.000 2.466 58 c HA -0.007 4.556 4.570 -0.012 0.000 0.283 58 c C 2.260 175.950 174.090 -0.667 0.000 1.472 58 c CA 0.999 56.991 56.329 -0.563 0.000 1.765 58 c CB -1.549 40.710 42.510 -0.418 0.000 1.724 58 c HN 0.716 nan 8.230 nan 0.000 0.560 59 S N -1.492 114.016 115.700 -0.320 0.000 2.664 59 S HA 0.251 4.714 4.470 -0.012 0.000 0.245 59 S C 0.245 174.804 174.600 -0.069 0.000 1.019 59 S CA -0.421 57.665 58.200 -0.190 0.000 0.996 59 S CB -0.002 63.147 63.200 -0.084 0.000 0.878 59 S HN 0.678 nan 8.310 nan 0.000 0.493 60 Q N 1.065 120.801 119.800 -0.106 0.000 3.065 60 Q HA 0.424 4.757 4.340 -0.012 0.000 0.207 60 Q C -0.511 175.429 176.000 -0.100 0.000 1.165 60 Q CA -0.796 54.836 55.803 -0.285 0.000 0.371 60 Q CB 0.112 28.477 28.738 -0.623 0.000 5.665 60 Q HN 0.138 nan 8.270 nan 0.000 0.313 61 K N 2.331 122.590 120.400 -0.236 0.000 2.316 61 K HA 0.068 4.381 4.320 -0.012 0.000 0.289 61 K C -0.646 175.923 176.600 -0.052 0.000 1.070 61 K CA 0.179 56.435 56.287 -0.053 0.000 0.928 61 K CB -0.083 32.375 32.500 -0.070 0.000 1.039 61 K HN 0.396 nan 8.250 nan 0.000 0.480 62 N N 3.811 122.457 118.700 -0.089 0.000 2.497 62 N HA 0.229 4.962 4.740 -0.012 0.000 0.271 62 N C -0.727 174.608 175.510 -0.292 0.000 1.142 62 N CA -0.278 52.524 53.050 -0.413 0.000 0.965 62 N CB 0.585 38.896 38.487 -0.293 0.000 1.077 62 N HN 0.345 nan 8.380 nan 0.000 0.462 63 V N 0.011 119.713 119.914 -0.353 0.000 3.181 63 V HA 0.788 4.902 4.120 -0.012 0.000 0.308 63 V C -0.225 175.745 176.094 -0.206 0.000 1.214 63 V CA -1.271 60.902 62.300 -0.211 0.000 1.053 63 V CB 0.900 32.627 31.823 -0.160 0.000 1.069 63 V HN 0.710 nan 8.190 nan 0.000 0.441 64 A N 0.398 123.137 122.820 -0.134 0.000 2.388 64 A HA 0.586 4.899 4.320 -0.012 0.000 0.257 64 A C 0.412 177.936 177.584 -0.099 0.000 1.095 64 A CA -0.131 51.843 52.037 -0.106 0.000 0.791 64 A CB -0.159 18.798 19.000 -0.073 0.000 1.029 64 A HN 1.173 nan 8.150 nan 0.000 0.489 65 c N 1.698 120.246 118.600 -0.086 0.000 2.580 65 c HA 0.188 4.751 4.570 -0.012 0.000 0.371 65 c C 2.073 176.132 174.090 -0.052 0.000 1.308 65 c CA -0.574 55.714 56.329 -0.070 0.000 2.428 65 c CB 0.205 42.681 42.510 -0.055 0.000 2.529 65 c HN 1.047 nan 8.230 nan 0.000 0.657 66 K N 1.700 122.074 120.400 -0.043 0.000 2.144 66 K HA -0.222 4.092 4.320 -0.012 0.000 0.209 66 K C 1.496 178.079 176.600 -0.029 0.000 1.047 66 K CA 2.202 58.471 56.287 -0.031 0.000 0.927 66 K CB -0.283 32.204 32.500 -0.022 0.000 0.716 66 K HN 0.793 nan 8.250 nan 0.000 0.454 67 N N -0.288 118.393 118.700 -0.031 0.000 2.521 67 N HA -0.039 4.695 4.740 -0.012 0.000 0.188 67 N C 1.064 176.558 175.510 -0.027 0.000 1.146 67 N CA 1.162 54.195 53.050 -0.028 0.000 0.893 67 N CB 0.287 38.755 38.487 -0.031 0.000 0.975 67 N HN 0.310 nan 8.380 nan 0.000 0.451 68 G N -1.321 107.461 108.800 -0.031 0.000 2.199 68 G HA2 -0.296 3.657 3.960 -0.012 0.000 0.254 68 G HA3 -0.296 3.657 3.960 -0.012 0.000 0.254 68 G C -0.041 174.840 174.900 -0.032 0.000 0.982 68 G CA 0.157 45.239 45.100 -0.030 0.000 0.632 68 G HN 0.458 nan 8.290 nan 0.000 0.529 69 Q N 0.376 120.158 119.800 -0.031 0.000 2.382 69 Q HA 0.498 4.831 4.340 -0.012 0.000 0.229 69 Q C 1.467 177.441 176.000 -0.044 0.000 1.006 69 Q CA 1.028 56.816 55.803 -0.026 0.000 0.916 69 Q CB 0.923 29.652 28.738 -0.014 0.000 1.235 69 Q HN 0.535 nan 8.270 nan 0.000 0.512 70 T N -1.952 112.578 114.554 -0.041 0.000 3.215 70 T HA 0.098 4.442 4.350 -0.012 0.000 0.271 70 T C 0.423 175.062 174.700 -0.102 0.000 1.012 70 T CA -0.450 61.602 62.100 -0.080 0.000 0.899 70 T CB -0.177 68.653 68.868 -0.062 0.000 1.089 70 T HN 0.509 nan 8.240 nan 0.000 0.552 71 N N 0.601 119.279 118.700 -0.038 0.000 2.455 71 N HA 0.162 4.896 4.740 -0.012 0.000 0.258 71 N C -0.488 175.014 175.510 -0.013 0.000 1.158 71 N CA -0.443 52.643 53.050 0.060 0.000 0.893 71 N CB -0.680 37.902 38.487 0.157 0.000 1.173 71 N HN 0.278 nan 8.380 nan 0.000 0.503 72 c N 0.520 118.970 118.600 -0.250 0.000 2.397 72 c HA 0.608 5.171 4.570 -0.012 0.000 0.343 72 c C -0.800 172.963 174.090 -0.544 0.000 1.188 72 c CA -0.376 55.823 56.329 -0.217 0.000 1.992 72 c CB -0.057 42.355 42.510 -0.164 0.000 2.358 72 c HN 0.444 nan 8.230 nan 0.000 0.518 73 Y N 0.837 121.071 120.300 -0.111 0.000 2.470 73 Y HA 0.473 5.016 4.550 -0.012 0.000 0.341 73 Y C -0.120 175.691 175.900 -0.148 0.000 1.021 73 Y CA -0.467 57.562 58.100 -0.118 0.000 1.025 73 Y CB 1.256 39.648 38.460 -0.114 0.000 1.266 73 Y HN 0.628 nan 8.280 nan 0.000 0.448 74 Q N 2.218 121.989 119.800 -0.049 0.000 2.293 74 Q HA 0.555 4.888 4.340 -0.012 0.000 0.261 74 Q C -0.664 175.280 176.000 -0.094 0.000 0.960 74 Q CA -0.854 54.904 55.803 -0.075 0.000 0.882 74 Q CB 1.267 29.947 28.738 -0.097 0.000 1.275 74 Q HN 0.780 nan 8.270 nan 0.000 0.445 75 S N 3.059 118.744 115.700 -0.025 0.000 2.562 75 S HA 0.057 4.520 4.470 -0.012 0.000 0.281 75 S C 0.363 175.026 174.600 0.104 0.000 1.333 75 S CA -0.375 57.818 58.200 -0.012 0.000 1.052 75 S CB 0.331 63.572 63.200 0.067 0.000 0.884 75 S HN 0.676 nan 8.310 nan 0.000 0.506 76 Y N 1.844 122.228 120.300 0.141 0.000 2.224 76 Y HA 0.062 4.606 4.550 -0.009 0.000 0.289 76 Y C 1.957 177.998 175.900 0.234 0.000 1.146 76 Y CA 1.049 59.237 58.100 0.147 0.000 1.182 76 Y CB -0.595 37.918 38.460 0.088 0.000 0.983 76 Y HN 0.711 nan 8.280 nan 0.000 0.524 77 S N -0.751 115.134 115.700 0.308 0.000 2.681 77 S HA 0.435 4.898 4.470 -0.012 0.000 0.299 77 S C 0.009 174.545 174.600 -0.106 0.000 1.113 77 S CA -0.603 57.673 58.200 0.126 0.000 1.013 77 S CB 0.599 63.854 63.200 0.091 0.000 1.076 77 S HN 0.280 nan 8.310 nan 0.000 0.534 78 T N 1.220 115.590 114.554 -0.308 0.000 2.868 78 T HA 0.605 4.948 4.350 -0.012 0.000 0.292 78 T C -0.107 174.535 174.700 -0.097 0.000 1.028 78 T CA -0.500 61.392 62.100 -0.347 0.000 1.059 78 T CB 0.300 68.982 68.868 -0.310 0.000 0.991 78 T HN 0.580 nan 8.240 nan 0.000 0.531 79 M N 1.426 121.004 119.600 -0.036 0.000 2.572 79 M HA 0.393 4.866 4.480 -0.012 0.000 0.299 79 M C 0.058 176.393 176.300 0.058 0.000 1.205 79 M CA -0.919 54.401 55.300 0.033 0.000 0.876 79 M CB 2.655 35.297 32.600 0.071 0.000 1.728 79 M HN 0.738 nan 8.290 nan 0.000 0.458 80 S N 2.778 118.528 115.700 0.084 0.000 2.488 80 S HA 0.573 5.036 4.470 -0.012 0.000 0.278 80 S C -0.729 173.985 174.600 0.190 0.000 1.259 80 S CA -0.544 57.726 58.200 0.117 0.000 1.061 80 S CB -0.433 62.834 63.200 0.112 0.000 0.910 80 S HN 0.515 nan 8.310 nan 0.000 0.491 81 I N 1.890 122.567 120.570 0.179 0.000 2.865 81 I HA 0.671 4.834 4.170 -0.012 0.000 0.302 81 I C -0.750 175.477 176.117 0.182 0.000 1.140 81 I CA -0.710 60.686 61.300 0.161 0.000 1.021 81 I CB 2.496 40.562 38.000 0.111 0.000 1.233 81 I HN 0.318 nan 8.210 nan 0.000 0.427 82 T N 2.577 117.247 114.554 0.193 0.000 2.792 82 T HA 0.392 4.735 4.350 -0.012 0.000 0.280 82 T C -0.994 173.808 174.700 0.171 0.000 0.990 82 T CA -0.433 61.792 62.100 0.208 0.000 0.960 82 T CB 0.974 70.024 68.868 0.302 0.000 0.939 82 T HN 0.528 nan 8.240 nan 0.000 0.439 83 D N 1.860 122.333 120.400 0.122 0.000 2.198 83 D HA 0.361 4.994 4.640 -0.012 0.000 0.245 83 D C -0.505 175.873 176.300 0.130 0.000 1.079 83 D CA -0.194 53.854 54.000 0.080 0.000 0.854 83 D CB 1.423 42.263 40.800 0.067 0.000 1.148 83 D HN 0.483 nan 8.370 nan 0.000 0.456 84 c N 3.096 121.759 118.600 0.106 0.000 2.319 84 c HA 0.467 5.030 4.570 -0.012 0.000 0.323 84 c C 0.319 174.546 174.090 0.228 0.000 1.277 84 c CA -0.820 55.606 56.329 0.162 0.000 1.517 84 c CB 0.566 43.089 42.510 0.022 0.000 2.206 84 c HN 0.342 nan 8.230 nan 0.000 0.486 85 R N 1.972 122.653 120.500 0.302 0.000 2.561 85 R HA 0.330 4.663 4.340 -0.012 0.000 0.297 85 R C -0.394 176.007 176.300 0.169 0.000 0.969 85 R CA -0.455 55.782 56.100 0.229 0.000 0.879 85 R CB 1.892 32.263 30.300 0.118 0.000 1.178 85 R HN 0.786 nan 8.270 nan 0.000 0.445 86 E N 1.639 121.844 120.200 0.007 0.000 2.414 86 E HA -0.027 4.316 4.350 -0.012 0.000 0.263 86 E C 0.154 176.660 176.600 -0.157 0.000 1.000 86 E CA 0.404 56.613 56.400 -0.320 0.000 0.914 86 E CB 0.814 30.356 29.700 -0.262 0.000 0.948 86 E HN 0.492 nan 8.360 nan 0.000 0.444 87 T N 0.211 114.655 114.554 -0.182 0.000 2.813 87 T HA 0.157 4.500 4.350 -0.012 0.000 0.297 87 T C 1.309 175.963 174.700 -0.077 0.000 1.036 87 T CA -0.390 61.656 62.100 -0.090 0.000 1.044 87 T CB 1.375 70.196 68.868 -0.079 0.000 0.993 87 T HN 0.509 nan 8.240 nan 0.000 0.535 88 G N 0.211 108.985 108.800 -0.044 0.000 2.471 88 G HA2 -0.114 3.839 3.960 -0.012 0.000 0.219 88 G HA3 -0.114 3.839 3.960 -0.012 0.000 0.219 88 G C 1.518 176.396 174.900 -0.036 0.000 1.125 88 G CA 0.548 45.628 45.100 -0.033 0.000 0.775 88 G HN 0.862 nan 8.290 nan 0.000 0.548 89 S N -0.296 115.379 115.700 -0.043 0.000 2.562 89 S HA 0.202 4.666 4.470 -0.012 0.000 0.221 89 S C 1.220 175.788 174.600 -0.054 0.000 0.975 89 S CA 0.202 58.377 58.200 -0.041 0.000 0.918 89 S CB 0.164 63.343 63.200 -0.035 0.000 0.772 89 S HN 0.220 nan 8.310 nan 0.000 0.531 90 S N 1.853 117.504 115.700 -0.082 0.000 2.548 90 S HA 0.414 4.877 4.470 -0.012 0.000 0.277 90 S C -0.456 174.111 174.600 -0.055 0.000 1.315 90 S CA -0.445 57.695 58.200 -0.100 0.000 1.050 90 S CB 0.454 63.537 63.200 -0.196 0.000 0.918 90 S HN 0.494 nan 8.310 nan 0.000 0.497 91 K N 3.656 124.035 120.400 -0.034 0.000 2.553 91 K HA 0.181 4.494 4.320 -0.012 0.000 0.250 91 K C -1.669 174.951 176.600 0.033 0.000 0.953 91 K CA -0.729 55.563 56.287 0.010 0.000 0.800 91 K CB 0.999 33.500 32.500 0.001 0.000 1.243 91 K HN 0.714 nan 8.250 nan 0.000 0.435 92 Y N 5.897 126.188 120.300 -0.016 0.000 2.712 92 Y HA 0.033 4.578 4.550 -0.010 0.000 0.333 92 Y C -1.407 174.490 175.900 -0.005 0.000 1.225 92 Y CA -0.650 57.447 58.100 -0.004 0.000 1.499 92 Y CB 0.930 39.392 38.460 0.002 0.000 1.288 92 Y HN 0.539 nan 8.280 nan 0.000 0.575 93 P HA -0.038 nan 4.420 nan 0.000 0.245 93 P C -0.681 176.350 177.300 -0.449 0.000 1.206 93 P CA 0.682 63.175 63.100 -1.011 0.000 0.781 93 P CB 0.375 31.586 31.700 -0.816 0.000 0.994 94 N N 0.727 119.293 118.700 -0.225 0.000 3.331 94 N HA 0.087 4.820 4.740 -0.012 0.000 0.303 94 N C -0.019 175.447 175.510 -0.074 0.000 1.326 94 N CA -0.097 52.881 53.050 -0.120 0.000 1.207 94 N CB -0.429 38.005 38.487 -0.089 0.000 1.477 94 N HN 0.131 nan 8.380 nan 0.000 0.541 95 c N 1.125 119.704 118.600 -0.036 0.000 2.657 95 c HA 0.498 5.061 4.570 -0.012 0.000 0.420 95 c C 1.144 175.184 174.090 -0.082 0.000 1.323 95 c CA -0.623 55.688 56.329 -0.030 0.000 1.894 95 c CB -0.670 41.931 42.510 0.152 0.000 2.681 95 c HN 0.586 nan 8.230 nan 0.000 0.613 96 A N 2.625 125.273 122.820 -0.287 0.000 2.449 96 A HA 0.828 5.141 4.320 -0.012 0.000 0.302 96 A C -1.512 175.783 177.584 -0.483 0.000 1.048 96 A CA -0.394 51.520 52.037 -0.205 0.000 0.708 96 A CB 0.858 19.788 19.000 -0.117 0.000 1.274 96 A HN 0.786 nan 8.150 nan 0.000 0.410 97 Y N 0.472 120.788 120.300 0.027 0.000 2.512 97 Y HA 0.571 5.112 4.550 -0.015 0.000 0.348 97 Y C 0.154 176.081 175.900 0.044 0.000 0.990 97 Y CA -0.628 57.495 58.100 0.039 0.000 1.033 97 Y CB 2.367 40.858 38.460 0.052 0.000 1.259 97 Y HN 0.702 nan 8.280 nan 0.000 0.461 98 K N 1.200 121.708 120.400 0.180 0.000 2.159 98 K HA 0.541 4.854 4.320 -0.012 0.000 0.266 98 K C -1.147 175.558 176.600 0.175 0.000 0.975 98 K CA -0.410 55.958 56.287 0.135 0.000 0.865 98 K CB 1.069 33.620 32.500 0.084 0.000 1.087 98 K HN 0.726 nan 8.250 nan 0.000 0.446 99 T N 2.839 117.483 114.554 0.150 0.000 2.758 99 T HA 0.256 4.599 4.350 -0.012 0.000 0.285 99 T C -0.891 173.874 174.700 0.108 0.000 0.981 99 T CA -0.389 61.805 62.100 0.157 0.000 0.965 99 T CB 1.286 70.254 68.868 0.167 0.000 0.927 99 T HN 0.498 nan 8.240 nan 0.000 0.448 100 T N 3.751 118.368 114.554 0.105 0.000 2.815 100 T HA 0.396 4.739 4.350 -0.012 0.000 0.289 100 T C -0.364 174.376 174.700 0.067 0.000 1.000 100 T CA -0.730 61.414 62.100 0.073 0.000 0.958 100 T CB 1.643 70.554 68.868 0.071 0.000 0.944 100 T HN 0.435 nan 8.240 nan 0.000 0.442 101 Q N 2.283 122.106 119.800 0.038 0.000 2.235 101 Q HA 0.762 5.095 4.340 -0.012 0.000 0.250 101 Q C -0.931 175.088 176.000 0.032 0.000 0.909 101 Q CA -0.327 55.490 55.803 0.024 0.000 0.910 101 Q CB 1.063 29.783 28.738 -0.029 0.000 1.223 101 Q HN 0.911 nan 8.270 nan 0.000 0.432 102 A N 3.625 126.472 122.820 0.044 0.000 2.586 102 A HA 0.622 4.935 4.320 -0.012 0.000 0.290 102 A C -1.612 175.998 177.584 0.045 0.000 1.086 102 A CA -0.925 51.137 52.037 0.042 0.000 0.665 102 A CB 1.397 20.429 19.000 0.055 0.000 1.279 102 A HN 0.764 nan 8.150 nan 0.000 0.423 103 N N 1.366 120.083 118.700 0.029 0.000 2.479 103 N HA 0.447 5.180 4.740 -0.012 0.000 0.261 103 N C -1.295 174.213 175.510 -0.003 0.000 0.979 103 N CA -0.218 52.840 53.050 0.013 0.000 0.930 103 N CB 1.584 40.068 38.487 -0.005 0.000 1.172 103 N HN 0.543 nan 8.380 nan 0.000 0.499 104 K N 0.833 121.233 120.400 0.001 0.000 2.512 104 K HA 0.357 4.670 4.320 -0.012 0.000 0.263 104 K C -0.801 175.776 176.600 -0.038 0.000 0.966 104 K CA -0.764 55.526 56.287 0.005 0.000 0.851 104 K CB 2.275 34.829 32.500 0.091 0.000 1.395 104 K HN 0.422 nan 8.250 nan 0.000 0.440 105 H N 2.104 121.209 119.070 0.058 0.000 2.683 105 H HA 0.182 4.730 4.556 -0.012 0.000 0.339 105 H C 0.221 175.558 175.328 0.015 0.000 1.081 105 H CA 0.116 56.186 56.048 0.037 0.000 1.432 105 H CB 0.629 30.403 29.762 0.020 0.000 1.462 105 H HN 0.485 nan 8.280 nan 0.000 0.557 106 I N 0.519 121.143 120.570 0.090 0.000 2.577 106 I HA 0.507 4.670 4.170 -0.012 0.000 0.305 106 I C -0.466 175.554 176.117 -0.161 0.000 0.986 106 I CA -0.922 60.337 61.300 -0.069 0.000 1.189 106 I CB 1.437 39.414 38.000 -0.037 0.000 1.355 106 I HN 0.307 nan 8.210 nan 0.000 0.476 107 I N 5.476 125.833 120.570 -0.355 0.000 2.447 107 I HA 0.473 4.636 4.170 -0.012 0.000 0.287 107 I C -0.456 175.433 176.117 -0.380 0.000 1.023 107 I CA -0.817 60.321 61.300 -0.271 0.000 1.083 107 I CB 1.962 39.842 38.000 -0.200 0.000 1.245 107 I HN 0.552 nan 8.210 nan 0.000 0.434 108 V N 2.652 122.430 119.914 -0.225 0.000 2.914 108 V HA 0.948 5.061 4.120 -0.012 0.000 0.314 108 V C -0.103 175.933 176.094 -0.097 0.000 1.084 108 V CA -0.798 61.385 62.300 -0.194 0.000 0.963 108 V CB 1.703 33.390 31.823 -0.228 0.000 1.025 108 V HN 0.733 nan 8.190 nan 0.000 0.432 109 A N 1.861 124.633 122.820 -0.080 0.000 2.301 109 A HA 0.781 5.094 4.320 -0.012 0.000 0.312 109 A C -0.157 177.330 177.584 -0.161 0.000 1.182 109 A CA -0.336 51.676 52.037 -0.043 0.000 0.826 109 A CB 0.559 19.576 19.000 0.029 0.000 1.134 109 A HN 1.148 nan 8.150 nan 0.000 0.501 110 c N 1.374 119.844 118.600 -0.216 0.000 2.561 110 c HA 0.855 5.418 4.570 -0.012 0.000 0.319 110 c C 0.068 173.782 174.090 -0.627 0.000 1.198 110 c CA -0.465 55.512 56.329 -0.587 0.000 1.665 110 c CB 0.942 42.833 42.510 -1.032 0.000 2.258 110 c HN 0.976 nan 8.230 nan 0.000 0.493 111 E N 0.092 119.968 120.200 -0.539 0.000 2.430 111 E HA 0.613 4.956 4.350 -0.012 0.000 0.279 111 E C -0.278 176.278 176.600 -0.073 0.000 1.003 111 E CA -0.304 55.987 56.400 -0.181 0.000 0.801 111 E CB 2.258 31.924 29.700 -0.057 0.000 1.313 111 E HN 1.295 nan 8.360 nan 0.000 0.459 112 G N 1.629 110.486 108.800 0.096 0.000 2.685 112 G HA2 -0.170 3.783 3.960 -0.012 0.000 0.387 112 G HA3 -0.170 3.783 3.960 -0.012 0.000 0.387 112 G C -1.097 173.889 174.900 0.143 0.000 1.324 112 G CA -0.470 44.679 45.100 0.082 0.000 0.878 112 G HN 0.466 nan 8.290 nan 0.000 0.527 113 N N 1.034 119.779 118.700 0.075 0.000 2.519 113 N HA 0.487 5.220 4.740 -0.012 0.000 0.286 113 N C -2.027 173.503 175.510 0.034 0.000 1.079 113 N CA -0.874 52.213 53.050 0.061 0.000 0.878 113 N CB 1.800 40.307 38.487 0.033 0.000 1.375 113 N HN 0.741 nan 8.380 nan 0.000 0.514 114 P HA 0.068 nan 4.420 nan 0.000 0.269 114 P C -0.751 176.593 177.300 0.073 0.000 1.209 114 P CA -0.070 63.055 63.100 0.043 0.000 0.776 114 P CB 0.639 32.349 31.700 0.018 0.000 0.876 115 Y N 3.040 123.293 120.300 -0.078 0.000 2.674 115 Y HA 0.268 4.812 4.550 -0.010 0.000 0.354 115 Y C 0.338 176.153 175.900 -0.142 0.000 1.089 115 Y CA -0.089 57.947 58.100 -0.107 0.000 1.444 115 Y CB -0.316 38.069 38.460 -0.125 0.000 1.187 115 Y HN 0.226 nan 8.280 nan 0.000 0.523 116 V N 4.247 123.997 119.914 -0.273 0.000 3.040 116 V HA 0.722 4.835 4.120 -0.012 0.000 0.312 116 V C -2.896 172.938 176.094 -0.432 0.000 1.115 116 V CA -3.377 58.751 62.300 -0.288 0.000 0.998 116 V CB 1.985 33.706 31.823 -0.169 0.000 1.042 116 V HN 0.446 nan 8.190 nan 0.000 0.433 117 P HA 0.248 nan 4.420 nan 0.000 0.267 117 P C 0.529 177.352 177.300 -0.794 0.000 1.205 117 P CA 0.271 62.889 63.100 -0.804 0.000 0.765 117 P CB 0.968 31.909 31.700 -1.265 0.000 0.828 118 V N -0.364 119.216 119.914 -0.556 0.000 3.548 118 V HA 0.357 4.470 4.120 -0.012 0.000 0.279 118 V C 0.243 176.067 176.094 -0.449 0.000 1.446 118 V CA 0.608 62.677 62.300 -0.385 0.000 1.023 118 V CB -0.442 31.221 31.823 -0.267 0.000 0.820 118 V HN 0.456 nan 8.190 nan 0.000 0.438 119 H N -0.304 118.803 119.070 0.062 0.000 2.996 119 H HA 0.498 5.060 4.556 0.010 0.000 0.368 119 H C -1.946 173.547 175.328 0.275 0.000 1.185 119 H CA -0.820 55.379 56.048 0.252 0.000 1.160 119 H CB 2.461 32.289 29.762 0.111 0.000 1.820 119 H HN 0.243 nan 8.280 nan 0.000 0.547 120 F N 2.182 122.297 119.950 0.274 0.000 2.350 120 F HA 0.127 4.643 4.527 -0.019 0.000 0.365 120 F C 0.985 176.809 175.800 0.039 0.000 1.122 120 F CA -0.308 57.729 58.000 0.062 0.000 1.139 120 F CB 0.556 39.288 39.000 -0.448 0.000 1.220 120 F HN 0.573 nan 8.300 nan 0.000 0.499 121 D N 3.624 123.923 120.400 -0.168 0.000 2.162 121 D HA 0.327 4.960 4.640 -0.012 0.000 0.205 121 D C -0.004 176.253 176.300 -0.072 0.000 0.964 121 D CA 1.276 55.229 54.000 -0.077 0.000 0.847 121 D CB 0.398 41.135 40.800 -0.105 0.000 0.988 121 D HN 0.599 nan 8.370 nan 0.000 0.480 122 A N -1.523 121.148 122.820 -0.249 0.000 2.490 122 A HA 0.606 4.919 4.320 -0.012 0.000 0.292 122 A C -1.350 176.175 177.584 -0.099 0.000 1.047 122 A CA -0.703 51.307 52.037 -0.045 0.000 0.632 122 A CB 0.971 19.956 19.000 -0.024 0.000 1.323 122 A HN -0.041 nan 8.150 nan 0.000 0.448 123 S N -0.776 115.000 115.700 0.126 0.000 2.526 123 S HA 0.832 5.295 4.470 -0.012 0.000 0.293 123 S C -0.254 174.410 174.600 0.107 0.000 1.092 123 S CA -0.007 58.280 58.200 0.145 0.000 0.980 123 S CB 1.602 64.959 63.200 0.262 0.000 1.048 123 S HN 2.012 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.987 119.914 0.121 0.000 2.409 124 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 124 V CA 0.000 62.371 62.300 0.119 0.000 1.235 124 V CB 0.000 31.859 31.823 0.060 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556