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 2rcd_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXLPDDVNQA DVLADVTAAF YRYEKALTGN DVAVLDELFW HDEKTVRYGA DATA SEQUENCE GENLYGIEEI RAFRLARPSA GLDRALRNTV ITTYGHDXAV ASTEFTRTGS DATA SEQUENCE TKIGRQXQTW VKXPEGWRIV AAHVSLXS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.909 174.900 0.014 0.000 0.946 0 G CA 0.000 45.103 45.100 0.006 0.000 0.502 3 P HA -0.152 nan 4.420 nan 0.000 0.217 3 P C 0.899 178.211 177.300 0.021 0.000 1.148 3 P CA 2.112 65.229 63.100 0.029 0.000 0.828 3 P CB -0.076 31.636 31.700 0.019 0.000 0.783 4 D N 0.295 120.707 120.400 0.020 0.000 2.312 4 D HA -0.129 4.511 4.640 0.000 0.000 0.211 4 D C 1.338 177.649 176.300 0.019 0.000 0.964 4 D CA 0.852 54.860 54.000 0.014 0.000 0.877 4 D CB -0.757 40.052 40.800 0.015 0.000 0.924 4 D HN 0.159 nan 8.370 nan 0.000 0.515 5 D N -0.299 120.121 120.400 0.034 0.000 2.363 5 D HA 0.085 4.725 4.640 0.000 0.000 0.220 5 D C 0.513 176.828 176.300 0.026 0.000 0.994 5 D CA 0.134 54.162 54.000 0.046 0.000 0.890 5 D CB 0.498 41.340 40.800 0.070 0.000 0.906 5 D HN 0.351 nan 8.370 nan 0.000 0.530 6 V N 1.947 121.859 119.914 -0.004 0.000 2.465 6 V HA 0.113 4.233 4.120 0.000 0.000 0.279 6 V C 0.306 176.331 176.094 -0.116 0.000 1.045 6 V CA -0.794 61.451 62.300 -0.091 0.000 0.938 6 V CB 0.833 32.615 31.823 -0.069 0.000 0.986 6 V HN 0.148 nan 8.190 nan 0.000 0.467 7 N N 2.503 121.092 118.700 -0.183 0.000 2.696 7 N HA -0.166 4.574 4.740 0.000 0.000 0.256 7 N C 0.021 175.481 175.510 -0.084 0.000 1.031 7 N CA 0.833 53.793 53.050 -0.151 0.000 0.730 7 N CB -0.837 37.562 38.487 -0.148 0.000 0.894 7 N HN 0.768 nan 8.380 nan 0.000 0.544 8 Q N -0.570 119.198 119.800 -0.053 0.000 2.313 8 Q HA 0.503 4.843 4.340 0.000 0.000 0.266 8 Q C 1.792 177.776 176.000 -0.027 0.000 0.989 8 Q CA 0.334 56.126 55.803 -0.018 0.000 0.890 8 Q CB 1.225 29.976 28.738 0.021 0.000 1.200 8 Q HN 0.536 nan 8.270 nan 0.000 0.396 9 A N 2.452 125.258 122.820 -0.024 0.000 1.884 9 A HA -0.293 4.027 4.320 0.000 0.000 0.219 9 A C 1.632 179.202 177.584 -0.022 0.000 1.197 9 A CA 2.334 54.353 52.037 -0.029 0.000 0.637 9 A CB -0.584 18.404 19.000 -0.020 0.000 0.827 9 A HN 0.857 nan 8.150 nan 0.000 0.450 10 D N -0.642 119.759 120.400 0.002 0.000 2.097 10 D HA -0.094 4.546 4.640 0.000 0.000 0.195 10 D C 2.078 178.401 176.300 0.037 0.000 0.989 10 D CA 1.488 55.501 54.000 0.021 0.000 0.827 10 D CB -0.445 40.379 40.800 0.040 0.000 0.966 10 D HN 0.234 nan 8.370 nan 0.000 0.456 11 V N 0.747 120.695 119.914 0.056 0.000 2.343 11 V HA -0.192 3.928 4.120 0.000 0.000 0.247 11 V C 2.395 178.442 176.094 -0.079 0.000 1.051 11 V CA 1.034 63.396 62.300 0.104 0.000 1.036 11 V CB -0.460 31.450 31.823 0.145 0.000 0.654 11 V HN 0.154 nan 8.190 nan 0.000 0.451 12 L N 0.863 122.011 121.223 -0.124 0.000 2.093 12 L HA 0.005 4.345 4.340 0.000 0.000 0.208 12 L C 2.437 179.183 176.870 -0.207 0.000 1.085 12 L CA 2.119 56.831 54.840 -0.214 0.000 0.755 12 L CB -0.984 40.975 42.059 -0.168 0.000 0.904 12 L HN 0.224 nan 8.230 nan 0.000 0.435 13 A N -0.845 121.901 122.820 -0.123 0.000 1.902 13 A HA -0.198 4.122 4.320 0.000 0.000 0.217 13 A C 1.958 179.470 177.584 -0.121 0.000 1.181 13 A CA 1.843 53.825 52.037 -0.092 0.000 0.623 13 A CB -0.688 18.287 19.000 -0.041 0.000 0.818 13 A HN 0.492 nan 8.150 nan 0.000 0.443 14 D N -0.218 120.104 120.400 -0.129 0.000 2.084 14 D HA -0.091 4.549 4.640 0.000 0.000 0.196 14 D C 2.116 178.126 176.300 -0.484 0.000 0.985 14 D CA 1.555 55.468 54.000 -0.145 0.000 0.826 14 D CB -0.625 40.241 40.800 0.111 0.000 0.978 14 D HN 0.196 nan 8.370 nan 0.000 0.456 15 V N 1.098 120.490 119.914 -0.869 0.000 2.407 15 V HA -0.232 3.888 4.120 0.000 0.000 0.248 15 V C 2.451 178.068 176.094 -0.796 0.000 1.055 15 V CA 1.939 63.481 62.300 -1.263 0.000 1.049 15 V CB -0.929 30.089 31.823 -1.341 0.000 0.662 15 V HN 0.223 nan 8.190 nan 0.000 0.455 16 T N 0.555 114.817 114.554 -0.486 0.000 2.746 16 T HA -0.166 4.184 4.350 0.000 0.000 0.267 16 T C 2.089 176.748 174.700 -0.069 0.000 1.039 16 T CA 1.677 63.618 62.100 -0.265 0.000 1.142 16 T CB -0.446 68.345 68.868 -0.129 0.000 0.866 16 T HN 0.584 nan 8.240 nan 0.000 0.444 17 A N 1.403 124.177 122.820 -0.077 0.000 1.933 17 A HA 0.184 4.504 4.320 0.000 0.000 0.218 17 A C 2.644 180.221 177.584 -0.012 0.000 1.175 17 A CA 1.776 53.829 52.037 0.027 0.000 0.628 17 A CB -1.068 17.938 19.000 0.009 0.000 0.814 17 A HN 0.507 nan 8.150 nan 0.000 0.444 18 A N -1.024 121.677 122.820 -0.199 0.000 1.902 18 A HA -0.046 4.274 4.320 0.000 0.000 0.217 18 A C 2.043 179.505 177.584 -0.203 0.000 1.181 18 A CA 1.579 53.483 52.037 -0.222 0.000 0.623 18 A CB -0.762 17.952 19.000 -0.477 0.000 0.818 18 A HN 0.716 nan 8.150 nan 0.000 0.443 19 F N -0.493 119.106 119.950 -0.584 0.000 2.095 19 F HA -0.239 4.288 4.527 0.000 0.000 0.298 19 F C 2.015 177.744 175.800 -0.118 0.000 1.104 19 F CA 1.945 59.729 58.000 -0.360 0.000 1.232 19 F CB -0.408 38.237 39.000 -0.591 0.000 0.987 19 F HN 0.297 nan 8.300 nan 0.000 0.475 20 Y N 0.103 120.444 120.300 0.067 0.000 2.509 20 Y HA -0.024 4.526 4.550 0.000 0.000 0.293 20 Y C 2.590 178.483 175.900 -0.013 0.000 1.133 20 Y CA 1.222 59.314 58.100 -0.013 0.000 1.283 20 Y CB -0.709 37.800 38.460 0.081 0.000 1.001 20 Y HN 0.080 nan 8.280 nan 0.000 0.555 21 R N -0.843 119.754 120.500 0.162 0.000 2.073 21 R HA -0.216 4.124 4.340 0.000 0.000 0.229 21 R C 2.068 178.450 176.300 0.136 0.000 1.120 21 R CA 1.403 57.586 56.100 0.139 0.000 0.967 21 R CB -0.702 29.686 30.300 0.147 0.000 0.862 21 R HN 0.375 nan 8.270 nan 0.000 0.436 22 Y N 1.574 121.913 120.300 0.064 0.000 2.128 22 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 22 Y C 2.247 178.114 175.900 -0.055 0.000 1.154 22 Y CA 2.267 60.406 58.100 0.065 0.000 1.149 22 Y CB -0.214 38.349 38.460 0.172 0.000 0.976 22 Y HN 0.200 nan 8.280 nan 0.000 0.505 23 E N 0.924 121.104 120.200 -0.033 0.000 2.097 23 E HA -0.284 4.066 4.350 0.000 0.000 0.196 23 E C 2.210 178.756 176.600 -0.090 0.000 1.000 23 E CA 2.105 58.436 56.400 -0.115 0.000 0.804 23 E CB -0.379 29.244 29.700 -0.129 0.000 0.740 23 E HN 0.516 nan 8.360 nan 0.000 0.454 24 K N -0.497 119.883 120.400 -0.034 0.000 2.026 24 K HA -0.117 4.203 4.320 0.000 0.000 0.208 24 K C 2.063 178.610 176.600 -0.089 0.000 1.048 24 K CA 1.419 57.685 56.287 -0.035 0.000 0.929 24 K CB -0.346 32.156 32.500 0.004 0.000 0.713 24 K HN 0.174 nan 8.250 nan 0.000 0.439 25 A N 1.097 123.838 122.820 -0.131 0.000 1.933 25 A HA -0.128 4.192 4.320 0.000 0.000 0.218 25 A C 2.058 179.493 177.584 -0.249 0.000 1.175 25 A CA 1.258 53.191 52.037 -0.172 0.000 0.628 25 A CB -0.551 18.340 19.000 -0.181 0.000 0.814 25 A HN 0.393 nan 8.150 nan 0.000 0.444 26 L N 0.252 121.254 121.223 -0.368 0.000 2.056 26 L HA -0.109 4.231 4.340 0.000 0.000 0.207 26 L C 2.770 179.529 176.870 -0.186 0.000 1.078 26 L CA 2.617 57.258 54.840 -0.332 0.000 0.749 26 L CB -0.537 41.301 42.059 -0.368 0.000 0.901 26 L HN 0.574 nan 8.230 nan 0.000 0.433 27 T N -4.750 109.716 114.554 -0.147 0.000 3.014 27 T HA 0.052 4.402 4.350 0.000 0.000 0.263 27 T C 1.644 176.296 174.700 -0.079 0.000 1.078 27 T CA 0.603 62.644 62.100 -0.098 0.000 1.135 27 T CB -0.569 68.257 68.868 -0.071 0.000 0.895 27 T HN 0.344 nan 8.240 nan 0.000 0.480 28 G N 0.614 109.364 108.800 -0.084 0.000 3.088 28 G HA2 0.159 4.119 3.960 0.000 0.000 0.217 28 G HA3 0.159 4.119 3.960 0.000 0.000 0.217 28 G C 0.446 175.302 174.900 -0.075 0.000 1.159 28 G CA -0.175 44.886 45.100 -0.065 0.000 0.760 28 G HN 0.500 nan 8.290 nan 0.000 0.550 29 N N 0.653 119.293 118.700 -0.100 0.000 2.727 29 N HA -0.171 4.569 4.740 0.000 0.000 0.251 29 N C -0.785 174.671 175.510 -0.091 0.000 1.040 29 N CA 0.647 53.633 53.050 -0.106 0.000 0.712 29 N CB -1.174 37.256 38.487 -0.095 0.000 0.912 29 N HN 0.269 nan 8.380 nan 0.000 0.545 30 D N 0.280 120.623 120.400 -0.094 0.000 2.522 30 D HA 0.227 4.867 4.640 0.000 0.000 0.218 30 D C 1.330 177.591 176.300 -0.065 0.000 1.149 30 D CA -0.302 53.659 54.000 -0.065 0.000 0.981 30 D CB 0.199 40.968 40.800 -0.051 0.000 1.041 30 D HN 0.137 nan 8.370 nan 0.000 0.518 31 V N 3.083 122.959 119.914 -0.063 0.000 2.392 31 V HA -0.279 3.841 4.120 0.000 0.000 0.249 31 V C 2.477 178.559 176.094 -0.020 0.000 1.059 31 V CA 2.072 64.337 62.300 -0.058 0.000 1.051 31 V CB -0.613 31.171 31.823 -0.065 0.000 0.658 31 V HN 0.597 nan 8.190 nan 0.000 0.455 32 A N -0.296 122.521 122.820 -0.006 0.000 1.902 32 A HA -0.156 4.164 4.320 0.000 0.000 0.217 32 A C 2.378 179.991 177.584 0.049 0.000 1.181 32 A CA 2.177 54.227 52.037 0.022 0.000 0.623 32 A CB -0.594 18.418 19.000 0.019 0.000 0.818 32 A HN 0.358 nan 8.150 nan 0.000 0.443 33 V N 0.031 119.969 119.914 0.041 0.000 2.379 33 V HA -0.196 3.924 4.120 0.000 0.000 0.245 33 V C 2.530 178.694 176.094 0.117 0.000 1.044 33 V CA 1.620 63.968 62.300 0.079 0.000 1.036 33 V CB -0.799 31.057 31.823 0.056 0.000 0.664 33 V HN 0.555 nan 8.190 nan 0.000 0.453 34 L N 0.303 121.551 121.223 0.041 0.000 2.051 34 L HA -0.278 4.063 4.340 0.000 0.000 0.214 34 L C 2.378 179.359 176.870 0.186 0.000 1.076 34 L CA 2.270 57.151 54.840 0.067 0.000 0.758 34 L CB -0.655 41.357 42.059 -0.078 0.000 0.890 34 L HN 0.426 nan 8.230 nan 0.000 0.433 35 D N -0.273 120.195 120.400 0.113 0.000 2.117 35 D HA -0.233 4.407 4.640 0.000 0.000 0.198 35 D C 2.105 178.539 176.300 0.222 0.000 0.982 35 D CA 1.202 55.286 54.000 0.140 0.000 0.828 35 D CB 0.079 40.934 40.800 0.091 0.000 0.967 35 D HN 0.318 nan 8.370 nan 0.000 0.464 36 E N -0.115 120.201 120.200 0.194 0.000 2.070 36 E HA -0.202 4.148 4.350 0.000 0.000 0.197 36 E C 2.108 178.867 176.600 0.265 0.000 1.004 36 E CA 1.020 57.542 56.400 0.203 0.000 0.805 36 E CB -0.236 29.564 29.700 0.167 0.000 0.744 36 E HN 0.366 nan 8.360 nan 0.000 0.451 37 L N 0.038 121.455 121.223 0.323 0.000 2.376 37 L HA 0.032 4.372 4.340 0.000 0.000 0.219 37 L C 0.601 177.609 176.870 0.231 0.000 1.133 37 L CA -0.144 54.904 54.840 0.346 0.000 0.816 37 L CB -0.059 42.289 42.059 0.483 0.000 0.933 37 L HN 0.055 nan 8.230 nan 0.000 0.449 38 F N -1.132 118.886 119.950 0.114 0.000 2.375 38 F HA 0.125 4.652 4.527 0.000 0.000 0.333 38 F C 0.285 176.198 175.800 0.188 0.000 1.104 38 F CA -0.963 57.080 58.000 0.071 0.000 1.149 38 F CB 0.512 39.547 39.000 0.058 0.000 1.190 38 F HN -0.093 nan 8.300 nan 0.000 0.533 39 W N 4.165 125.478 121.300 0.021 0.000 2.308 39 W HA 0.088 4.748 4.660 0.000 0.000 0.324 39 W C -0.227 176.366 176.519 0.123 0.000 1.387 39 W CA -0.822 56.555 57.345 0.053 0.000 1.250 39 W CB -0.287 29.155 29.460 -0.030 0.000 1.257 39 W HN 0.439 nan 8.180 nan 0.000 0.554 40 H N 4.747 123.813 119.070 -0.007 0.000 3.014 40 H HA 0.266 4.822 4.556 0.000 0.000 0.266 40 H C -0.930 174.087 175.328 -0.518 0.000 1.455 40 H CA 0.475 56.422 56.048 -0.169 0.000 1.402 40 H CB -0.180 29.561 29.762 -0.035 0.000 1.626 40 H HN 0.495 nan 8.280 nan 0.000 0.520 41 D N 1.308 121.249 120.400 -0.765 0.000 2.648 41 D HA -0.000 4.640 4.640 0.000 0.000 0.244 41 D C 0.841 176.800 176.300 -0.569 0.000 1.244 41 D CA -0.570 52.926 54.000 -0.839 0.000 0.772 41 D CB 1.115 40.836 40.800 -1.798 0.000 1.379 41 D HN 0.510 nan 8.370 nan 0.000 0.428 42 E N 1.453 121.423 120.200 -0.384 0.000 2.150 42 E HA -0.171 4.179 4.350 0.000 0.000 0.193 42 E C 0.792 177.291 176.600 -0.168 0.000 0.985 42 E CA 1.011 57.279 56.400 -0.222 0.000 0.814 42 E CB -0.078 29.538 29.700 -0.140 0.000 0.752 42 E HN 0.430 nan 8.360 nan 0.000 0.466 43 K N 0.952 121.216 120.400 -0.227 0.000 2.439 43 K HA 0.050 4.370 4.320 0.000 0.000 0.197 43 K C 0.474 177.080 176.600 0.009 0.000 1.041 43 K CA 0.504 56.753 56.287 -0.063 0.000 0.970 43 K CB -0.089 32.431 32.500 0.033 0.000 0.773 43 K HN 0.037 nan 8.250 nan 0.000 0.479 44 T N 1.589 116.089 114.554 -0.090 0.000 2.940 44 T HA 0.113 4.463 4.350 0.000 0.000 0.309 44 T C -0.100 174.600 174.700 -0.000 0.000 1.056 44 T CA -0.029 62.110 62.100 0.065 0.000 1.137 44 T CB 1.153 70.066 68.868 0.075 0.000 0.976 44 T HN -0.198 nan 8.240 nan 0.000 0.547 45 V N 3.967 123.847 119.914 -0.056 0.000 2.577 45 V HA 0.556 4.676 4.120 0.000 0.000 0.303 45 V C -0.064 175.845 176.094 -0.309 0.000 1.042 45 V CA -0.936 61.188 62.300 -0.292 0.000 0.872 45 V CB 1.879 33.444 31.823 -0.429 0.000 0.998 45 V HN 0.771 nan 8.190 nan 0.000 0.423 46 R N 3.415 123.695 120.500 -0.366 0.000 2.451 46 R HA 0.534 4.874 4.340 0.000 0.000 0.307 46 R C -1.960 174.130 176.300 -0.349 0.000 0.965 46 R CA -0.575 55.372 56.100 -0.255 0.000 0.865 46 R CB 1.178 31.403 30.300 -0.125 0.000 1.174 46 R HN 0.619 nan 8.270 nan 0.000 0.455 47 Y N 2.315 122.462 120.300 -0.255 0.000 2.353 47 Y HA 0.479 5.029 4.550 0.000 0.000 0.340 47 Y C 0.838 176.639 175.900 -0.165 0.000 0.972 47 Y CA -0.814 57.090 58.100 -0.327 0.000 1.157 47 Y CB 1.875 39.963 38.460 -0.620 0.000 1.157 47 Y HN 0.727 nan 8.280 nan 0.000 0.495 48 G N 0.713 109.495 108.800 -0.030 0.000 2.601 48 G HA2 0.505 4.465 3.960 0.000 0.000 0.317 48 G HA3 0.505 4.465 3.960 0.000 0.000 0.317 48 G C 0.737 175.668 174.900 0.053 0.000 1.246 48 G CA -0.361 44.731 45.100 -0.013 0.000 1.012 48 G HN 0.714 nan 8.290 nan 0.000 0.494 49 A N -0.739 122.145 122.820 0.107 0.000 1.927 49 A HA 0.085 4.405 4.320 0.000 0.000 0.220 49 A C 1.981 179.605 177.584 0.065 0.000 1.185 49 A CA 2.519 54.623 52.037 0.111 0.000 0.639 49 A CB -0.570 18.514 19.000 0.140 0.000 0.820 49 A HN 1.570 nan 8.150 nan 0.000 0.451 50 G N -1.037 107.793 108.800 0.050 0.000 4.110 50 G HA2 0.464 4.424 3.960 0.000 0.000 0.292 50 G HA3 0.464 4.424 3.960 0.000 0.000 0.292 50 G C -0.278 174.626 174.900 0.006 0.000 1.020 50 G CA 0.514 45.635 45.100 0.034 0.000 0.808 50 G HN 0.572 nan 8.290 nan 0.000 0.474 51 E N -0.019 120.154 120.200 -0.044 0.000 2.390 51 E HA 0.262 4.612 4.350 0.000 0.000 0.280 51 E C -1.884 174.654 176.600 -0.102 0.000 0.992 51 E CA -1.013 55.342 56.400 -0.075 0.000 0.790 51 E CB 0.747 30.387 29.700 -0.100 0.000 1.248 51 E HN -0.116 nan 8.360 nan 0.000 0.447 52 N N 1.786 120.449 118.700 -0.063 0.000 2.564 52 N HA 0.392 5.132 4.740 0.000 0.000 0.248 52 N C -0.795 174.628 175.510 -0.144 0.000 0.986 52 N CA -0.359 52.676 53.050 -0.025 0.000 0.921 52 N CB 1.074 39.590 38.487 0.049 0.000 1.136 52 N HN 0.375 nan 8.380 nan 0.000 0.509 53 L N 2.462 123.505 121.223 -0.301 0.000 2.296 53 L HA 0.455 4.795 4.340 0.000 0.000 0.286 53 L C -0.789 175.818 176.870 -0.439 0.000 1.023 53 L CA -0.818 53.854 54.840 -0.280 0.000 0.812 53 L CB 0.642 42.544 42.059 -0.262 0.000 1.223 53 L HN 0.346 nan 8.230 nan 0.000 0.421 54 Y N 1.961 122.227 120.300 -0.056 0.000 2.388 54 Y HA 0.655 5.205 4.550 0.000 0.000 0.328 54 Y C 0.763 176.616 175.900 -0.078 0.000 0.963 54 Y CA -0.600 57.461 58.100 -0.065 0.000 1.240 54 Y CB 1.802 40.239 38.460 -0.037 0.000 1.118 54 Y HN 0.766 nan 8.280 nan 0.000 0.484 55 G N 1.832 110.640 108.800 0.014 0.000 2.617 55 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 55 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 55 G C -0.038 174.798 174.900 -0.106 0.000 1.214 55 G CA -0.658 44.401 45.100 -0.068 0.000 0.796 55 G HN 0.567 nan 8.290 nan 0.000 0.654 56 I N 0.406 120.862 120.570 -0.190 0.000 2.493 56 I HA 0.005 4.175 4.170 0.000 0.000 0.254 56 I C 2.196 178.218 176.117 -0.159 0.000 1.160 56 I CA 2.458 63.638 61.300 -0.201 0.000 1.445 56 I CB -0.178 37.580 38.000 -0.404 0.000 1.086 56 I HN 0.776 nan 8.210 nan 0.000 0.433 57 E N 0.175 120.288 120.200 -0.145 0.000 2.047 57 E HA -0.228 4.122 4.350 0.000 0.000 0.191 57 E C 2.043 178.619 176.600 -0.040 0.000 0.987 57 E CA 1.265 57.617 56.400 -0.081 0.000 0.799 57 E CB -0.059 29.600 29.700 -0.068 0.000 0.752 57 E HN 0.571 nan 8.360 nan 0.000 0.449 58 E N 0.316 120.497 120.200 -0.031 0.000 2.077 58 E HA -0.198 4.152 4.350 0.000 0.000 0.193 58 E C 2.192 178.791 176.600 -0.001 0.000 0.989 58 E CA 1.084 57.483 56.400 -0.003 0.000 0.800 58 E CB -0.103 29.603 29.700 0.009 0.000 0.746 58 E HN 0.372 nan 8.360 nan 0.000 0.452 59 I N 0.721 121.261 120.570 -0.049 0.000 2.286 59 I HA -0.261 3.909 4.170 0.000 0.000 0.248 59 I C 2.497 178.613 176.117 -0.001 0.000 1.115 59 I CA 1.064 62.325 61.300 -0.066 0.000 1.392 59 I CB -0.220 37.663 38.000 -0.195 0.000 1.065 59 I HN 0.024 nan 8.210 nan 0.000 0.418 60 R N 0.746 121.229 120.500 -0.029 0.000 2.075 60 R HA -0.106 4.234 4.340 0.000 0.000 0.232 60 R C 2.512 178.810 176.300 -0.004 0.000 1.126 60 R CA 1.409 57.496 56.100 -0.021 0.000 0.963 60 R CB -0.456 29.832 30.300 -0.019 0.000 0.858 60 R HN 0.353 nan 8.270 nan 0.000 0.435 61 A N 0.976 123.806 122.820 0.016 0.000 1.908 61 A HA -0.227 4.093 4.320 0.000 0.000 0.218 61 A C 1.974 179.575 177.584 0.029 0.000 1.181 61 A CA 1.383 53.432 52.037 0.019 0.000 0.627 61 A CB -0.715 18.305 19.000 0.034 0.000 0.818 61 A HN 0.422 nan 8.150 nan 0.000 0.445 62 F N 0.769 120.682 119.950 -0.063 0.000 2.126 62 F HA -0.193 4.334 4.527 0.000 0.000 0.299 62 F C 2.328 178.086 175.800 -0.069 0.000 1.096 62 F CA 1.852 59.814 58.000 -0.063 0.000 1.255 62 F CB -0.117 38.837 39.000 -0.076 0.000 0.997 62 F HN 0.061 nan 8.300 nan 0.000 0.479 63 R N 0.644 121.000 120.500 -0.240 0.000 2.096 63 R HA -0.095 4.245 4.340 0.000 0.000 0.235 63 R C 2.291 178.418 176.300 -0.288 0.000 1.127 63 R CA 1.530 57.435 56.100 -0.326 0.000 0.968 63 R CB -1.223 28.990 30.300 -0.145 0.000 0.861 63 R HN 0.406 nan 8.270 nan 0.000 0.440 64 L N -0.129 120.983 121.223 -0.185 0.000 2.270 64 L HA 0.066 4.406 4.340 0.000 0.000 0.210 64 L C 2.305 179.087 176.870 -0.147 0.000 1.104 64 L CA 0.755 55.513 54.840 -0.137 0.000 0.804 64 L CB -0.308 41.703 42.059 -0.080 0.000 0.937 64 L HN 0.085 nan 8.230 nan 0.000 0.450 65 A N -0.425 122.291 122.820 -0.173 0.000 2.123 65 A HA -0.038 4.282 4.320 0.000 0.000 0.214 65 A C 1.397 178.862 177.584 -0.199 0.000 1.152 65 A CA 0.020 51.973 52.037 -0.140 0.000 0.728 65 A CB -0.237 18.715 19.000 -0.079 0.000 0.814 65 A HN 0.222 nan 8.150 nan 0.000 0.464 66 R N 1.079 121.367 120.500 -0.354 0.000 2.491 66 R HA 0.259 4.599 4.340 0.000 0.000 0.283 66 R C -2.530 173.650 176.300 -0.200 0.000 1.072 66 R CA -1.469 54.410 56.100 -0.368 0.000 1.048 66 R CB 0.176 30.097 30.300 -0.632 0.000 0.983 66 R HN 0.065 nan 8.270 nan 0.000 0.450 67 P HA -0.001 nan 4.420 nan 0.000 0.267 67 P C -0.134 177.116 177.300 -0.083 0.000 1.205 67 P CA 0.107 63.159 63.100 -0.080 0.000 0.765 67 P CB 1.118 32.792 31.700 -0.043 0.000 0.828 68 S N 1.331 116.988 115.700 -0.071 0.000 2.528 68 S HA 0.220 4.690 4.470 0.000 0.000 0.219 68 S C 0.918 175.490 174.600 -0.047 0.000 0.985 68 S CA -0.186 57.974 58.200 -0.067 0.000 0.914 68 S CB -0.144 63.018 63.200 -0.064 0.000 0.776 68 S HN 0.566 nan 8.310 nan 0.000 0.526 69 A N 0.926 123.725 122.820 -0.034 0.000 2.363 69 A HA 0.624 4.944 4.320 0.000 0.000 0.270 69 A C 1.382 178.959 177.584 -0.012 0.000 1.121 69 A CA -0.040 51.984 52.037 -0.021 0.000 0.800 69 A CB -0.548 18.443 19.000 -0.014 0.000 1.052 69 A HN 1.372 nan 8.150 nan 0.000 0.493 70 G N 1.126 109.922 108.800 -0.007 0.000 2.148 70 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 70 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 70 G C 0.664 175.566 174.900 0.003 0.000 0.981 70 G CA 0.536 45.639 45.100 0.005 0.000 0.670 70 G HN 0.769 nan 8.290 nan 0.000 0.528 71 L N 0.071 121.284 121.223 -0.018 0.000 2.275 71 L HA 0.096 4.436 4.340 0.000 0.000 0.215 71 L C 1.582 178.428 176.870 -0.040 0.000 1.119 71 L CA 0.809 55.628 54.840 -0.035 0.000 0.790 71 L CB -0.162 41.861 42.059 -0.059 0.000 0.919 71 L HN 0.353 nan 8.230 nan 0.000 0.443 72 D N 0.953 121.340 120.400 -0.022 0.000 2.414 72 D HA 0.153 4.793 4.640 0.000 0.000 0.242 72 D C 0.150 176.454 176.300 0.007 0.000 1.129 72 D CA 0.109 54.101 54.000 -0.014 0.000 0.885 72 D CB 0.627 41.426 40.800 -0.002 0.000 1.198 72 D HN 0.154 nan 8.370 nan 0.000 0.437 73 R N 0.996 121.501 120.500 0.009 0.000 2.752 73 R HA 0.794 5.134 4.340 0.000 0.000 0.271 73 R C -1.793 174.557 176.300 0.084 0.000 1.026 73 R CA -1.270 54.865 56.100 0.058 0.000 0.901 73 R CB 0.742 31.050 30.300 0.013 0.000 1.243 73 R HN 0.295 nan 8.270 nan 0.000 0.463 74 A N 1.955 124.860 122.820 0.141 0.000 2.318 74 A HA 0.611 4.931 4.320 0.000 0.000 0.324 74 A C -0.503 177.201 177.584 0.201 0.000 1.170 74 A CA -0.944 51.177 52.037 0.140 0.000 0.810 74 A CB 0.956 20.025 19.000 0.116 0.000 1.198 74 A HN 0.561 nan 8.150 nan 0.000 0.484 75 L N 1.498 122.839 121.223 0.197 0.000 2.399 75 L HA 0.753 5.093 4.340 0.000 0.000 0.265 75 L C 0.514 177.497 176.870 0.188 0.000 1.089 75 L CA -0.616 54.370 54.840 0.244 0.000 0.802 75 L CB 1.332 43.567 42.059 0.293 0.000 1.180 75 L HN 0.899 nan 8.230 nan 0.000 0.454 76 R N 1.262 121.869 120.500 0.179 0.000 2.594 76 R HA 0.223 4.563 4.340 0.000 0.000 0.265 76 R C -0.970 175.387 176.300 0.095 0.000 1.070 76 R CA -0.617 55.553 56.100 0.116 0.000 0.909 76 R CB 1.115 31.469 30.300 0.091 0.000 1.243 76 R HN 0.734 nan 8.270 nan 0.000 0.455 77 N N 1.255 119.993 118.700 0.064 0.000 2.725 77 N HA -0.141 4.599 4.740 0.000 0.000 0.251 77 N C -1.275 174.254 175.510 0.031 0.000 1.031 77 N CA 1.714 54.787 53.050 0.038 0.000 0.720 77 N CB -1.125 37.377 38.487 0.025 0.000 0.930 77 N HN 0.648 nan 8.380 nan 0.000 0.543 78 T N 0.163 114.738 114.554 0.035 0.000 2.814 78 T HA 0.418 4.768 4.350 0.000 0.000 0.297 78 T C 0.707 175.353 174.700 -0.090 0.000 0.956 78 T CA -0.324 61.763 62.100 -0.022 0.000 1.123 78 T CB 1.682 70.546 68.868 -0.007 0.000 0.902 78 T HN -0.000 nan 8.240 nan 0.000 0.528 79 V N 5.324 125.158 119.914 -0.132 0.000 2.483 79 V HA 0.498 4.618 4.120 0.000 0.000 0.297 79 V C -0.225 175.734 176.094 -0.226 0.000 1.027 79 V CA -0.824 61.391 62.300 -0.142 0.000 0.855 79 V CB 1.522 33.298 31.823 -0.079 0.000 0.995 79 V HN 0.795 nan 8.190 nan 0.000 0.424 80 I N 3.798 124.206 120.570 -0.269 0.000 2.410 80 I HA 0.527 4.697 4.170 0.000 0.000 0.286 80 I C -0.314 175.642 176.117 -0.269 0.000 1.009 80 I CA -0.123 60.978 61.300 -0.331 0.000 1.111 80 I CB 2.115 39.842 38.000 -0.455 0.000 1.262 80 I HN 0.535 nan 8.210 nan 0.000 0.443 81 T N 3.128 117.528 114.554 -0.256 0.000 2.841 81 T HA 0.444 4.794 4.350 0.000 0.000 0.285 81 T C 0.003 174.411 174.700 -0.487 0.000 0.991 81 T CA -0.651 61.236 62.100 -0.355 0.000 0.966 81 T CB 1.766 70.441 68.868 -0.321 0.000 0.962 81 T HN 0.676 nan 8.240 nan 0.000 0.438 82 T N 0.447 114.688 114.554 -0.522 0.000 2.895 82 T HA 0.696 5.046 4.350 0.000 0.000 0.283 82 T C -1.213 173.143 174.700 -0.573 0.000 1.014 82 T CA -0.731 61.131 62.100 -0.397 0.000 1.037 82 T CB 0.780 69.520 68.868 -0.213 0.000 1.006 82 T HN 0.454 nan 8.240 nan 0.000 0.468 83 Y N 1.210 121.518 120.300 0.012 0.000 2.338 83 Y HA 0.578 5.128 4.550 0.000 0.000 0.328 83 Y C 1.225 177.127 175.900 0.003 0.000 0.965 83 Y CA 0.078 58.180 58.100 0.004 0.000 1.208 83 Y CB 1.418 39.877 38.460 -0.003 0.000 1.132 83 Y HN 1.386 nan 8.280 nan 0.000 0.469 84 G N 2.301 111.168 108.800 0.111 0.000 2.564 84 G HA2 -0.342 3.618 3.960 0.000 0.000 0.273 84 G HA3 -0.342 3.618 3.960 0.000 0.000 0.273 84 G C 0.673 175.635 174.900 0.103 0.000 1.242 84 G CA 0.473 45.617 45.100 0.074 0.000 0.951 84 G HN 0.957 nan 8.290 nan 0.000 0.564 85 H N 1.467 120.593 119.070 0.093 0.000 2.551 85 H HA 0.368 4.924 4.556 0.000 0.000 0.271 85 H C 0.353 175.763 175.328 0.137 0.000 0.984 85 H CA 1.128 57.241 56.048 0.109 0.000 1.164 85 H CB 0.269 30.062 29.762 0.052 0.000 1.437 85 H HN 0.744 nan 8.280 nan 0.000 0.550 89 V N 0.596 120.614 119.914 0.174 0.000 2.577 89 V HA 0.746 4.866 4.120 0.000 0.000 0.303 89 V C 0.244 176.370 176.094 0.053 0.000 1.042 89 V CA 0.048 62.451 62.300 0.171 0.000 0.872 89 V CB 1.548 33.486 31.823 0.191 0.000 0.998 89 V HN 1.835 nan 8.190 nan 0.000 0.423 90 A N 3.694 126.573 122.820 0.098 0.000 2.303 90 A HA 0.891 5.211 4.320 0.000 0.000 0.320 90 A C -0.157 177.434 177.584 0.012 0.000 1.192 90 A CA -0.390 51.604 52.037 -0.072 0.000 0.821 90 A CB 1.141 20.104 19.000 -0.062 0.000 1.188 90 A HN 0.733 nan 8.150 nan 0.000 0.492 91 S N 0.602 116.267 115.700 -0.058 0.000 2.536 91 S HA 0.863 5.333 4.470 0.000 0.000 0.287 91 S C -0.382 174.236 174.600 0.030 0.000 1.101 91 S CA -0.538 57.679 58.200 0.029 0.000 0.950 91 S CB 1.925 65.134 63.200 0.015 0.000 1.056 91 S HN 1.033 nan 8.310 nan 0.000 0.481 92 T N 1.358 115.988 114.554 0.127 0.000 2.840 92 T HA 0.432 4.782 4.350 0.000 0.000 0.317 92 T C -1.773 173.043 174.700 0.193 0.000 1.401 92 T CA -0.584 61.615 62.100 0.166 0.000 1.028 92 T CB 1.309 70.352 68.868 0.291 0.000 1.317 92 T HN 0.603 nan 8.240 nan 0.000 0.495 93 E N 1.087 121.379 120.200 0.154 0.000 2.239 93 E HA 0.779 5.129 4.350 0.000 0.000 0.261 93 E C -1.017 175.719 176.600 0.227 0.000 1.016 93 E CA -0.744 55.706 56.400 0.083 0.000 0.882 93 E CB 1.387 31.085 29.700 -0.002 0.000 1.190 93 E HN 0.525 nan 8.360 nan 0.000 0.415 94 F N -1.996 117.999 119.950 0.074 0.000 2.713 94 F HA 0.655 5.182 4.527 0.000 0.000 0.311 94 F C -0.993 174.843 175.800 0.060 0.000 1.141 94 F CA -0.933 57.114 58.000 0.078 0.000 0.939 94 F CB 1.291 40.347 39.000 0.093 0.000 1.325 94 F HN 0.381 nan 8.300 nan 0.000 0.453 95 T N -0.835 113.887 114.554 0.281 0.000 2.896 95 T HA 0.770 5.120 4.350 0.000 0.000 0.297 95 T C -1.154 173.680 174.700 0.223 0.000 1.108 95 T CA -1.123 61.075 62.100 0.163 0.000 1.004 95 T CB 2.454 71.371 68.868 0.082 0.000 1.159 95 T HN 0.949 nan 8.240 nan 0.000 0.499 96 R N 0.218 120.814 120.500 0.161 0.000 2.807 96 R HA 0.533 4.873 4.340 0.000 0.000 0.276 96 R C 1.076 177.425 176.300 0.081 0.000 0.979 96 R CA -0.815 55.362 56.100 0.130 0.000 0.928 96 R CB 1.567 31.951 30.300 0.140 0.000 1.191 96 R HN 0.846 nan 8.270 nan 0.000 0.471 97 T N 0.474 115.067 114.554 0.064 0.000 2.653 97 T HA -0.225 4.125 4.350 0.000 0.000 0.268 97 T C 1.731 176.455 174.700 0.040 0.000 1.035 97 T CA 2.064 64.192 62.100 0.046 0.000 1.154 97 T CB -0.257 68.633 68.868 0.036 0.000 0.862 97 T HN 0.864 nan 8.240 nan 0.000 0.441 98 G N 0.561 109.386 108.800 0.042 0.000 2.395 98 G HA2 0.020 3.980 3.960 0.000 0.000 0.214 98 G HA3 0.020 3.980 3.960 0.000 0.000 0.214 98 G C 0.940 175.861 174.900 0.035 0.000 1.177 98 G CA 0.434 45.555 45.100 0.035 0.000 0.794 98 G HN 0.564 nan 8.290 nan 0.000 0.532 99 S N -0.686 115.041 115.700 0.044 0.000 2.600 99 S HA 0.350 4.820 4.470 0.000 0.000 0.265 99 S C 1.441 176.058 174.600 0.028 0.000 1.325 99 S CA 0.457 58.680 58.200 0.038 0.000 1.002 99 S CB 1.104 64.334 63.200 0.050 0.000 0.921 99 S HN 0.204 nan 8.310 nan 0.000 0.554 100 T N 1.905 116.469 114.554 0.017 0.000 2.990 100 T HA 0.289 4.639 4.350 0.000 0.000 0.249 100 T C 0.800 175.497 174.700 -0.004 0.000 1.039 100 T CA 0.442 62.547 62.100 0.008 0.000 1.036 100 T CB -0.181 68.690 68.868 0.006 0.000 0.994 100 T HN 0.785 nan 8.240 nan 0.000 0.489 101 K N 1.914 122.310 120.400 -0.008 0.000 2.202 101 K HA 0.558 4.878 4.320 0.000 0.000 0.264 101 K C -0.105 176.455 176.600 -0.068 0.000 1.010 101 K CA -0.370 55.899 56.287 -0.030 0.000 0.940 101 K CB -0.207 32.281 32.500 -0.020 0.000 0.983 101 K HN 0.178 nan 8.250 nan 0.000 0.475 102 I N 2.336 122.841 120.570 -0.108 0.000 2.336 102 I HA 0.358 4.528 4.170 0.000 0.000 0.292 102 I C 0.980 176.897 176.117 -0.333 0.000 0.991 102 I CA -0.866 60.322 61.300 -0.186 0.000 1.227 102 I CB 0.724 38.644 38.000 -0.133 0.000 1.366 102 I HN 0.780 nan 8.210 nan 0.000 0.466 103 G N 6.369 114.744 108.800 -0.707 0.000 2.425 103 G HA2 0.666 4.626 3.960 0.000 0.000 0.302 103 G HA3 0.666 4.626 3.960 0.000 0.000 0.302 103 G C -0.432 173.894 174.900 -0.957 0.000 1.159 103 G CA -0.508 43.861 45.100 -1.219 0.000 0.865 103 G HN 0.531 nan 8.290 nan 0.000 0.515 104 R N -0.023 120.228 120.500 -0.415 0.000 2.628 104 R HA 0.521 4.861 4.340 0.000 0.000 0.288 104 R C -0.216 176.220 176.300 0.226 0.000 0.980 104 R CA -0.669 55.395 56.100 -0.060 0.000 0.891 104 R CB 2.310 32.564 30.300 -0.078 0.000 1.188 104 R HN 0.665 nan 8.270 nan 0.000 0.450 108 T N 1.483 115.954 114.554 -0.138 0.000 2.756 108 T HA 0.490 4.840 4.350 0.000 0.000 0.290 108 T C -1.162 173.474 174.700 -0.105 0.000 0.985 108 T CA -0.358 61.724 62.100 -0.030 0.000 0.955 108 T CB 0.285 69.125 68.868 -0.046 0.000 0.930 108 T HN 0.252 nan 8.240 nan 0.000 0.451 109 W N 2.519 123.805 121.300 -0.023 0.000 2.478 109 W HA 0.631 5.291 4.660 0.000 0.000 0.318 109 W C -0.659 175.973 176.519 0.188 0.000 1.062 109 W CA -0.713 56.668 57.345 0.061 0.000 1.210 109 W CB 1.120 30.628 29.460 0.081 0.000 1.325 109 W HN 0.285 nan 8.180 nan 0.000 0.496 110 V N 3.561 123.671 119.914 0.326 0.000 2.604 110 V HA 0.366 4.486 4.120 0.000 0.000 0.305 110 V C 0.197 176.234 176.094 -0.094 0.000 1.043 110 V CA -1.553 60.797 62.300 0.084 0.000 0.888 110 V CB 1.435 33.143 31.823 -0.190 0.000 0.995 110 V HN 0.495 nan 8.190 nan 0.000 0.429 114 E N 1.932 122.138 120.200 0.010 0.000 2.347 114 E HA 0.316 4.666 4.350 0.000 0.000 0.196 114 E C 0.954 177.584 176.600 0.050 0.000 1.008 114 E CA 1.700 58.123 56.400 0.039 0.000 0.852 114 E CB 0.032 29.772 29.700 0.068 0.000 0.783 114 E HN 0.402 nan 8.360 nan 0.000 0.505 115 G N 0.050 108.856 108.800 0.010 0.000 2.359 115 G HA2 0.020 3.980 3.960 0.000 0.000 0.303 115 G HA3 0.020 3.980 3.960 0.000 0.000 0.303 115 G C -1.806 173.106 174.900 0.019 0.000 1.293 115 G CA -0.666 44.444 45.100 0.018 0.000 0.964 115 G HN 0.122 nan 8.290 nan 0.000 0.531 116 W N 1.115 122.506 121.300 0.152 0.000 2.295 116 W HA 0.573 5.233 4.660 0.000 0.000 0.335 116 W C 0.978 177.723 176.519 0.376 0.000 1.351 116 W CA 0.218 57.712 57.345 0.247 0.000 1.273 116 W CB 0.527 30.102 29.460 0.191 0.000 1.214 116 W HN 0.290 nan 8.180 nan 0.000 0.563 117 R N 3.895 124.714 120.500 0.532 0.000 2.604 117 R HA 0.380 4.720 4.340 0.000 0.000 0.281 117 R C -0.931 175.251 176.300 -0.197 0.000 1.020 117 R CA -1.265 54.938 56.100 0.172 0.000 0.899 117 R CB 1.551 31.904 30.300 0.089 0.000 1.205 117 R HN 0.495 nan 8.270 nan 0.000 0.450 118 I N 3.135 123.224 120.570 -0.801 0.000 2.436 118 I HA -0.045 4.125 4.170 0.000 0.000 0.289 118 I C 1.875 177.572 176.117 -0.701 0.000 1.083 118 I CA -0.017 60.569 61.300 -1.190 0.000 1.372 118 I CB 0.887 37.783 38.000 -1.839 0.000 1.408 118 I HN 0.457 nan 8.210 nan 0.000 0.516 119 V N 3.480 123.136 119.914 -0.430 0.000 3.354 119 V HA 0.490 4.610 4.120 0.000 0.000 0.258 119 V C 0.737 176.771 176.094 -0.100 0.000 1.159 119 V CA 0.579 62.797 62.300 -0.138 0.000 1.125 119 V CB -0.121 31.541 31.823 -0.269 0.000 0.774 119 V HN 0.726 nan 8.190 nan 0.000 0.464 120 A N -0.329 122.340 122.820 -0.252 0.000 2.513 120 A HA 0.924 5.244 4.320 0.000 0.000 0.296 120 A C -0.696 176.755 177.584 -0.221 0.000 1.052 120 A CA 0.108 52.031 52.037 -0.190 0.000 0.714 120 A CB 1.343 20.268 19.000 -0.125 0.000 1.279 120 A HN 1.568 nan 8.150 nan 0.000 0.397 121 A N 1.491 124.224 122.820 -0.144 0.000 2.449 121 A HA 0.827 5.147 4.320 0.000 0.000 0.302 121 A C -1.116 176.504 177.584 0.061 0.000 1.048 121 A CA -0.309 51.704 52.037 -0.041 0.000 0.708 121 A CB 1.089 20.105 19.000 0.027 0.000 1.274 121 A HN 1.301 nan 8.150 nan 0.000 0.410 122 H N 0.988 120.080 119.070 0.036 0.000 2.840 122 H HA 0.640 5.196 4.556 0.000 0.000 0.340 122 H C -1.742 173.667 175.328 0.135 0.000 1.004 122 H CA -0.641 55.475 56.048 0.113 0.000 1.288 122 H CB 1.512 31.363 29.762 0.148 0.000 1.607 122 H HN 0.490 nan 8.280 nan 0.000 0.522 123 V N 4.264 124.438 119.914 0.434 0.000 2.680 123 V HA 0.563 4.683 4.120 0.000 0.000 0.309 123 V C -0.537 175.751 176.094 0.322 0.000 1.052 123 V CA -0.390 62.111 62.300 0.334 0.000 0.908 123 V CB 1.685 33.690 31.823 0.302 0.000 1.001 123 V HN 0.930 nan 8.190 nan 0.000 0.431 124 S N 4.057 119.881 115.700 0.207 0.000 2.595 124 S HA 0.730 5.200 4.470 0.000 0.000 0.270 124 S C -1.357 173.263 174.600 0.032 0.000 1.145 124 S CA -0.891 57.388 58.200 0.131 0.000 0.825 124 S CB 1.148 64.411 63.200 0.104 0.000 1.107 124 S HN 0.444 nan 8.310 nan 0.000 0.461 127 S N 0.000 115.686 115.700 -0.023 0.000 2.498 127 S HA 0.000 4.470 4.470 0.000 0.000 0.327 127 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 127 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517