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 1xvs_1_B DATA FIRST_RESID 2 DATA SEQUENCE DVSLPCIKIQ VQTRYIEEQS NPEYQRFVFA YLITIKNLSS QTVQLXSRRW DATA SEQUENCE LITDADGKQT VVEGDGVVGE QPRIKANDEY TYSSGTALDT PVGVXQGQYL DATA SEQUENCE XIDEQGESFT VEIEPFRLAV PHV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.277 176.300 -0.038 0.000 2.045 2 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 2 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 3 V N -0.657 119.235 119.914 -0.037 0.000 2.991 3 V HA 0.546 4.664 4.120 -0.003 0.000 0.355 3 V C -0.204 175.866 176.094 -0.041 0.000 1.384 3 V CA -0.160 62.119 62.300 -0.036 0.000 1.171 3 V CB 0.300 32.108 31.823 -0.024 0.000 1.190 3 V HN 0.352 nan 8.190 nan 0.000 0.540 4 S N 0.508 116.175 115.700 -0.055 0.000 2.600 4 S HA 0.810 5.278 4.470 -0.003 0.000 0.300 4 S C -0.442 174.093 174.600 -0.108 0.000 1.087 4 S CA -0.792 57.370 58.200 -0.062 0.000 0.965 4 S CB 2.270 65.439 63.200 -0.050 0.000 1.089 4 S HN 0.311 nan 8.310 nan 0.000 0.496 5 L N 1.715 122.858 121.223 -0.132 0.000 2.467 5 L HA 0.275 4.614 4.340 -0.003 0.000 0.270 5 L C -2.118 174.568 176.870 -0.305 0.000 1.205 5 L CA -1.699 52.974 54.840 -0.277 0.000 0.828 5 L CB -0.350 41.563 42.059 -0.243 0.000 1.101 5 L HN 0.386 nan 8.230 nan 0.000 0.479 6 P HA -0.062 nan 4.420 nan 0.000 0.262 6 P C -0.789 176.424 177.300 -0.145 0.000 1.182 6 P CA -0.208 62.702 63.100 -0.316 0.000 0.761 6 P CB 0.152 31.607 31.700 -0.409 0.000 0.795 7 C N 5.469 124.740 119.300 -0.048 0.000 2.624 7 C HA 0.245 4.703 4.460 -0.003 0.000 0.397 7 C C 0.510 175.545 174.990 0.074 0.000 1.331 7 C CA -0.006 59.025 59.018 0.021 0.000 1.716 7 C CB -1.488 26.260 27.740 0.013 0.000 2.452 7 C HN 0.377 nan 8.230 nan 0.000 0.586 8 I N 4.231 124.876 120.570 0.125 0.000 2.410 8 I HA 0.346 4.515 4.170 -0.003 0.000 0.286 8 I C 0.099 176.293 176.117 0.128 0.000 1.009 8 I CA -0.666 60.727 61.300 0.155 0.000 1.111 8 I CB 1.183 39.323 38.000 0.233 0.000 1.262 8 I HN 0.595 nan 8.210 nan 0.000 0.443 9 K N 6.904 127.369 120.400 0.107 0.000 2.234 9 K HA 0.551 4.869 4.320 -0.003 0.000 0.277 9 K C -0.782 175.887 176.600 0.114 0.000 1.038 9 K CA -0.490 55.853 56.287 0.093 0.000 0.888 9 K CB 0.885 33.426 32.500 0.069 0.000 1.091 9 K HN 0.394 nan 8.250 nan 0.000 0.467 10 I N 3.891 124.535 120.570 0.124 0.000 2.359 10 I HA 0.294 4.462 4.170 -0.003 0.000 0.294 10 I C -0.045 176.118 176.117 0.077 0.000 0.987 10 I CA -0.552 60.835 61.300 0.145 0.000 1.225 10 I CB 1.319 39.444 38.000 0.208 0.000 1.366 10 I HN 0.688 nan 8.210 nan 0.000 0.466 11 Q N 3.476 123.306 119.800 0.051 0.000 2.433 11 Q HA 0.814 5.153 4.340 -0.003 0.000 0.279 11 Q C -1.352 174.606 176.000 -0.070 0.000 1.105 11 Q CA -0.837 54.959 55.803 -0.012 0.000 0.815 11 Q CB 3.674 32.409 28.738 -0.004 0.000 1.403 11 Q HN 0.495 nan 8.270 nan 0.000 0.435 12 V N 0.617 120.442 119.914 -0.148 0.000 3.120 12 V HA 0.415 4.533 4.120 -0.003 0.000 0.303 12 V C -1.991 173.998 176.094 -0.173 0.000 1.238 12 V CA -0.333 61.828 62.300 -0.232 0.000 1.008 12 V CB 2.655 34.088 31.823 -0.650 0.000 1.064 12 V HN 0.799 nan 8.190 nan 0.000 0.434 13 Q N 2.427 122.158 119.800 -0.115 0.000 2.347 13 Q HA 0.682 5.020 4.340 -0.003 0.000 0.271 13 Q C -0.949 175.052 176.000 0.002 0.000 1.064 13 Q CA -0.642 55.131 55.803 -0.050 0.000 0.800 13 Q CB 2.574 31.297 28.738 -0.025 0.000 1.304 13 Q HN 0.946 nan 8.270 nan 0.000 0.438 14 T N -0.736 113.853 114.554 0.058 0.000 2.940 14 T HA 0.807 5.155 4.350 -0.003 0.000 0.288 14 T C -0.615 174.187 174.700 0.170 0.000 1.045 14 T CA -0.950 61.242 62.100 0.153 0.000 1.018 14 T CB 2.179 71.168 68.868 0.202 0.000 1.151 14 T HN 0.561 nan 8.240 nan 0.000 0.529 15 R N 0.161 120.801 120.500 0.234 0.000 2.566 15 R HA 0.436 4.774 4.340 -0.003 0.000 0.271 15 R C -2.007 174.494 176.300 0.334 0.000 1.071 15 R CA -0.892 55.340 56.100 0.220 0.000 0.915 15 R CB 1.753 32.122 30.300 0.116 0.000 1.228 15 R HN 0.810 nan 8.270 nan 0.000 0.449 16 Y N 5.067 125.482 120.300 0.191 0.000 2.309 16 Y HA 0.358 4.906 4.550 -0.003 0.000 0.327 16 Y C -0.474 175.403 175.900 -0.039 0.000 1.172 16 Y CA -0.512 57.616 58.100 0.046 0.000 1.280 16 Y CB 0.874 39.371 38.460 0.063 0.000 1.234 16 Y HN 0.394 nan 8.280 nan 0.000 0.512 17 I N 6.889 127.085 120.570 -0.624 0.000 2.377 17 I HA 0.108 4.276 4.170 -0.003 0.000 0.282 17 I C 1.107 176.747 176.117 -0.795 0.000 1.091 17 I CA -0.103 60.891 61.300 -0.512 0.000 1.207 17 I CB 0.337 38.158 38.000 -0.298 0.000 1.429 17 I HN 0.880 nan 8.210 nan 0.000 0.491 18 E N 4.434 124.209 120.200 -0.708 0.000 2.118 18 E HA -0.220 4.129 4.350 -0.003 0.000 0.195 18 E C 1.526 177.930 176.600 -0.327 0.000 0.992 18 E CA 1.427 57.490 56.400 -0.562 0.000 0.804 18 E CB 0.499 30.087 29.700 -0.188 0.000 0.741 18 E HN 0.590 nan 8.360 nan 0.000 0.458 19 E N 0.061 120.115 120.200 -0.243 0.000 2.347 19 E HA -0.186 4.162 4.350 -0.003 0.000 0.196 19 E C 1.388 177.886 176.600 -0.170 0.000 1.008 19 E CA 0.738 57.039 56.400 -0.165 0.000 0.852 19 E CB -0.015 29.615 29.700 -0.116 0.000 0.783 19 E HN 0.302 nan 8.360 nan 0.000 0.505 20 Q N 0.405 120.073 119.800 -0.219 0.000 2.282 20 Q HA 0.246 4.584 4.340 -0.003 0.000 0.206 20 Q C 0.094 175.973 176.000 -0.202 0.000 0.878 20 Q CA 0.076 55.767 55.803 -0.186 0.000 0.944 20 Q CB 1.019 29.654 28.738 -0.171 0.000 1.100 20 Q HN 0.097 nan 8.270 nan 0.000 0.509 21 S N 1.222 116.771 115.700 -0.252 0.000 2.681 21 S HA 0.482 4.951 4.470 -0.003 0.000 0.299 21 S C -0.100 174.378 174.600 -0.203 0.000 1.113 21 S CA -0.660 57.391 58.200 -0.248 0.000 1.013 21 S CB 1.263 64.297 63.200 -0.277 0.000 1.076 21 S HN 0.082 nan 8.310 nan 0.000 0.534 22 N N 0.907 119.459 118.700 -0.246 0.000 2.751 22 N HA 0.324 5.062 4.740 -0.003 0.000 0.238 22 N C -2.644 172.709 175.510 -0.262 0.000 1.351 22 N CA -1.625 51.323 53.050 -0.170 0.000 0.751 22 N CB 1.156 39.576 38.487 -0.111 0.000 1.342 22 N HN 0.076 nan 8.380 nan 0.000 0.540 23 P HA -0.159 nan 4.420 nan 0.000 0.216 23 P C 0.858 178.094 177.300 -0.108 0.000 1.154 23 P CA 1.425 64.280 63.100 -0.407 0.000 0.865 23 P CB 0.488 32.180 31.700 -0.013 0.000 0.789 24 E N -1.761 118.439 120.200 0.000 0.000 2.097 24 E HA -0.209 4.139 4.350 -0.003 0.000 0.196 24 E C 1.101 177.680 176.600 -0.035 0.000 1.000 24 E CA 1.196 57.608 56.400 0.021 0.000 0.804 24 E CB -0.528 29.221 29.700 0.082 0.000 0.740 24 E HN 0.419 nan 8.360 nan 0.000 0.454 25 Y N 0.505 120.751 120.300 -0.091 0.000 2.495 25 Y HA 0.069 4.617 4.550 -0.003 0.000 0.293 25 Y C 0.190 176.045 175.900 -0.075 0.000 1.186 25 Y CA 0.035 58.094 58.100 -0.069 0.000 1.266 25 Y CB 0.140 38.559 38.460 -0.068 0.000 1.101 25 Y HN -0.103 nan 8.280 nan 0.000 0.517 26 Q N 0.604 120.401 119.800 -0.006 0.000 2.451 26 Q HA -0.286 4.052 4.340 -0.003 0.000 0.305 26 Q C -0.048 175.938 176.000 -0.024 0.000 1.345 26 Q CA 0.801 56.627 55.803 0.037 0.000 0.854 26 Q CB -1.224 27.605 28.738 0.152 0.000 1.162 26 Q HN 0.636 nan 8.270 nan 0.000 0.440 27 R N 0.220 120.532 120.500 -0.314 0.000 2.451 27 R HA 0.567 4.905 4.340 -0.003 0.000 0.307 27 R C -1.263 174.783 176.300 -0.423 0.000 0.965 27 R CA -0.383 55.603 56.100 -0.191 0.000 0.865 27 R CB 0.779 31.027 30.300 -0.087 0.000 1.174 27 R HN -0.040 nan 8.270 nan 0.000 0.455 28 F N 3.938 123.943 119.950 0.092 0.000 2.477 28 F HA 0.429 4.954 4.527 -0.003 0.000 0.335 28 F C -0.273 175.418 175.800 -0.182 0.000 1.130 28 F CA -0.895 57.130 58.000 0.042 0.000 0.948 28 F CB 2.197 41.295 39.000 0.164 0.000 1.154 28 F HN 0.039 nan 8.300 nan 0.000 0.439 29 V N 3.942 123.664 119.914 -0.321 0.000 2.628 29 V HA 0.556 4.675 4.120 -0.003 0.000 0.306 29 V C -0.757 175.006 176.094 -0.551 0.000 1.045 29 V CA -1.045 61.086 62.300 -0.283 0.000 0.905 29 V CB 1.901 33.616 31.823 -0.179 0.000 0.997 29 V HN 0.505 nan 8.190 nan 0.000 0.436 30 F N 1.573 121.606 119.950 0.139 0.000 2.588 30 F HA 0.842 5.368 4.527 -0.001 0.000 0.310 30 F C 0.318 176.180 175.800 0.105 0.000 1.082 30 F CA -0.670 57.428 58.000 0.162 0.000 0.929 30 F CB 2.025 41.150 39.000 0.207 0.000 1.254 30 F HN 0.604 nan 8.300 nan 0.000 0.455 31 A N 1.668 124.627 122.820 0.231 0.000 2.311 31 A HA 0.887 5.205 4.320 -0.003 0.000 0.334 31 A C -1.871 175.815 177.584 0.170 0.000 1.139 31 A CA -0.624 51.472 52.037 0.098 0.000 0.830 31 A CB 0.961 19.960 19.000 -0.001 0.000 1.234 31 A HN 0.823 nan 8.150 nan 0.000 0.483 32 Y N -0.769 119.537 120.300 0.011 0.000 2.470 32 Y HA 0.679 5.229 4.550 -0.001 0.000 0.341 32 Y C -1.396 174.428 175.900 -0.126 0.000 1.021 32 Y CA -1.511 56.564 58.100 -0.043 0.000 1.025 32 Y CB 1.243 39.686 38.460 -0.027 0.000 1.266 32 Y HN 0.564 nan 8.280 nan 0.000 0.448 33 L N 5.448 126.656 121.223 -0.024 0.000 2.294 33 L HA 0.667 5.005 4.340 -0.003 0.000 0.283 33 L C -1.516 175.283 176.870 -0.119 0.000 1.015 33 L CA -0.552 54.211 54.840 -0.129 0.000 0.831 33 L CB 0.698 42.704 42.059 -0.089 0.000 1.217 33 L HN 0.797 nan 8.230 nan 0.000 0.420 34 I N 4.146 124.586 120.570 -0.217 0.000 2.377 34 I HA 0.405 4.573 4.170 -0.003 0.000 0.293 34 I C -0.227 175.865 176.117 -0.041 0.000 0.987 34 I CA -0.263 60.975 61.300 -0.103 0.000 1.185 34 I CB 1.964 39.925 38.000 -0.066 0.000 1.341 34 I HN 0.548 nan 8.210 nan 0.000 0.455 35 T N 7.127 121.697 114.554 0.028 0.000 2.779 35 T HA 0.594 4.943 4.350 -0.003 0.000 0.280 35 T C -0.252 174.525 174.700 0.128 0.000 0.987 35 T CA -0.306 61.829 62.100 0.059 0.000 0.966 35 T CB 1.017 69.897 68.868 0.019 0.000 0.933 35 T HN 0.237 nan 8.240 nan 0.000 0.442 36 I N 3.728 124.401 120.570 0.171 0.000 2.382 36 I HA 0.337 4.506 4.170 -0.003 0.000 0.285 36 I C -0.026 176.174 176.117 0.138 0.000 1.007 36 I CA -0.715 60.689 61.300 0.174 0.000 1.142 36 I CB 1.147 39.249 38.000 0.171 0.000 1.289 36 I HN 0.336 nan 8.210 nan 0.000 0.453 37 K N 4.461 124.928 120.400 0.111 0.000 2.213 37 K HA 0.324 4.642 4.320 -0.003 0.000 0.270 37 K C -0.345 176.309 176.600 0.089 0.000 1.002 37 K CA -0.861 55.480 56.287 0.090 0.000 0.868 37 K CB 1.198 33.739 32.500 0.069 0.000 1.093 37 K HN 0.305 nan 8.250 nan 0.000 0.454 38 N N 3.987 122.736 118.700 0.081 0.000 2.402 38 N HA 0.074 4.812 4.740 -0.003 0.000 0.252 38 N C -0.121 175.422 175.510 0.055 0.000 1.118 38 N CA -0.150 52.945 53.050 0.075 0.000 0.945 38 N CB 0.389 38.918 38.487 0.071 0.000 1.147 38 N HN 0.569 nan 8.380 nan 0.000 0.495 39 L N 1.486 122.740 121.223 0.052 0.000 2.685 39 L HA 0.167 4.505 4.340 -0.003 0.000 0.233 39 L C 1.101 177.984 176.870 0.020 0.000 1.173 39 L CA -0.271 54.590 54.840 0.034 0.000 0.961 39 L CB -0.524 41.555 42.059 0.033 0.000 1.217 39 L HN 0.410 nan 8.230 nan 0.000 0.478 40 S N -1.231 114.480 115.700 0.018 0.000 2.718 40 S HA 0.306 4.774 4.470 -0.003 0.000 0.292 40 S C 0.963 175.564 174.600 0.001 0.000 1.125 40 S CA -0.003 58.194 58.200 -0.004 0.000 1.013 40 S CB 1.415 64.600 63.200 -0.025 0.000 1.192 40 S HN 0.166 nan 8.310 nan 0.000 0.535 41 S N -0.686 115.009 115.700 -0.009 0.000 2.582 41 S HA 0.231 4.700 4.470 -0.003 0.000 0.234 41 S C 0.189 174.788 174.600 -0.001 0.000 0.961 41 S CA -0.668 57.530 58.200 -0.003 0.000 0.953 41 S CB -0.857 62.339 63.200 -0.007 0.000 0.800 41 S HN 0.846 nan 8.310 nan 0.000 0.471 42 Q N 0.090 119.890 119.800 0.000 0.000 2.433 42 Q HA 0.551 4.889 4.340 -0.003 0.000 0.279 42 Q C -0.724 175.292 176.000 0.026 0.000 1.105 42 Q CA -0.916 54.892 55.803 0.008 0.000 0.815 42 Q CB 1.175 29.912 28.738 -0.001 0.000 1.403 42 Q HN 0.066 nan 8.270 nan 0.000 0.435 43 T N 0.732 115.303 114.554 0.028 0.000 2.834 43 T HA 0.393 4.742 4.350 -0.003 0.000 0.298 43 T C 0.083 174.816 174.700 0.055 0.000 0.966 43 T CA -0.174 61.948 62.100 0.035 0.000 1.141 43 T CB 0.088 68.969 68.868 0.023 0.000 0.905 43 T HN 0.598 nan 8.240 nan 0.000 0.535 44 V N 2.556 122.511 119.914 0.069 0.000 3.103 44 V HA 0.788 4.907 4.120 -0.003 0.000 0.318 44 V C -0.715 175.394 176.094 0.025 0.000 1.114 44 V CA -1.154 61.209 62.300 0.105 0.000 1.020 44 V CB 1.730 33.679 31.823 0.210 0.000 1.085 44 V HN 0.990 nan 8.190 nan 0.000 0.446 45 Q N 0.720 120.511 119.800 -0.016 0.000 2.315 45 Q HA 0.630 4.968 4.340 -0.003 0.000 0.273 45 Q C -1.471 174.437 176.000 -0.153 0.000 1.053 45 Q CA -0.593 55.157 55.803 -0.088 0.000 0.817 45 Q CB 2.589 31.283 28.738 -0.073 0.000 1.326 45 Q HN 1.012 nan 8.270 nan 0.000 0.423 49 R N -0.015 120.518 120.500 0.055 0.000 2.808 49 R HA 0.881 5.220 4.340 -0.003 0.000 0.272 49 R C -1.006 175.226 176.300 -0.114 0.000 0.995 49 R CA -0.941 55.162 56.100 0.005 0.000 0.917 49 R CB 0.926 31.294 30.300 0.112 0.000 1.217 49 R HN 0.898 nan 8.270 nan 0.000 0.471 50 R N 1.025 121.322 120.500 -0.339 0.000 2.510 50 R HA 0.411 4.749 4.340 -0.003 0.000 0.287 50 R C -1.730 174.352 176.300 -0.364 0.000 1.084 50 R CA -0.471 55.491 56.100 -0.229 0.000 0.934 50 R CB 1.224 31.441 30.300 -0.138 0.000 1.201 50 R HN 0.725 nan 8.270 nan 0.000 0.431 51 W N 4.605 125.892 121.300 -0.022 0.000 2.606 51 W HA 0.467 5.127 4.660 -0.000 0.000 0.332 51 W C -0.819 175.665 176.519 -0.058 0.000 1.052 51 W CA -0.976 56.336 57.345 -0.055 0.000 1.223 51 W CB 1.734 31.178 29.460 -0.026 0.000 1.383 51 W HN 0.290 nan 8.180 nan 0.000 0.524 52 L N 4.589 125.937 121.223 0.208 0.000 2.298 52 L HA 0.594 4.932 4.340 -0.003 0.000 0.284 52 L C -1.144 175.752 176.870 0.044 0.000 1.013 52 L CA -0.616 54.277 54.840 0.089 0.000 0.824 52 L CB 0.458 42.530 42.059 0.022 0.000 1.221 52 L HN 0.260 nan 8.230 nan 0.000 0.418 53 I N 4.117 124.692 120.570 0.009 0.000 2.362 53 I HA 0.465 4.633 4.170 -0.003 0.000 0.289 53 I C -0.126 175.955 176.117 -0.060 0.000 0.994 53 I CA 0.031 61.291 61.300 -0.067 0.000 1.158 53 I CB 1.917 39.871 38.000 -0.075 0.000 1.315 53 I HN 0.536 nan 8.210 nan 0.000 0.451 54 T N 4.184 118.679 114.554 -0.098 0.000 2.791 54 T HA 0.349 4.697 4.350 -0.003 0.000 0.288 54 T C -0.415 174.229 174.700 -0.094 0.000 0.999 54 T CA -0.828 61.224 62.100 -0.081 0.000 0.952 54 T CB 0.716 69.537 68.868 -0.079 0.000 0.938 54 T HN 0.634 nan 8.240 nan 0.000 0.444 55 D N 2.367 122.732 120.400 -0.058 0.000 2.377 55 D HA 0.328 4.966 4.640 -0.003 0.000 0.245 55 D C 1.372 177.632 176.300 -0.066 0.000 1.196 55 D CA -0.761 53.207 54.000 -0.053 0.000 0.962 55 D CB 0.573 41.373 40.800 -0.001 0.000 1.127 55 D HN 0.388 nan 8.370 nan 0.000 0.471 56 A N 0.252 123.027 122.820 -0.075 0.000 2.125 56 A HA -0.123 4.196 4.320 -0.003 0.000 0.219 56 A C 1.169 178.717 177.584 -0.058 0.000 1.156 56 A CA 1.113 53.099 52.037 -0.085 0.000 0.671 56 A CB -0.372 18.564 19.000 -0.106 0.000 0.794 56 A HN 0.564 nan 8.150 nan 0.000 0.459 57 D N -1.531 118.846 120.400 -0.038 0.000 2.363 57 D HA 0.294 4.932 4.640 -0.003 0.000 0.214 57 D C 1.279 177.565 176.300 -0.023 0.000 1.093 57 D CA 0.913 54.898 54.000 -0.025 0.000 0.837 57 D CB 0.349 41.143 40.800 -0.010 0.000 0.948 57 D HN 0.537 nan 8.370 nan 0.000 0.507 58 G N 1.809 110.590 108.800 -0.030 0.000 2.175 58 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.244 58 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.244 58 G C 0.466 175.355 174.900 -0.018 0.000 0.982 58 G CA -0.057 45.027 45.100 -0.027 0.000 0.641 58 G HN 0.340 nan 8.290 nan 0.000 0.527 59 K N 1.053 121.447 120.400 -0.011 0.000 2.379 59 K HA 0.404 4.722 4.320 -0.003 0.000 0.284 59 K C 0.318 176.916 176.600 -0.004 0.000 1.044 59 K CA 0.054 56.341 56.287 -0.001 0.000 0.974 59 K CB 0.184 32.691 32.500 0.011 0.000 0.962 59 K HN 0.432 nan 8.250 nan 0.000 0.474 60 Q N 1.918 121.718 119.800 -0.001 0.000 2.266 60 Q HA 0.299 4.637 4.340 -0.003 0.000 0.261 60 Q C -0.917 175.090 176.000 0.012 0.000 0.985 60 Q CA -0.661 55.142 55.803 -0.001 0.000 0.873 60 Q CB 2.401 31.137 28.738 -0.003 0.000 1.306 60 Q HN 0.527 nan 8.270 nan 0.000 0.447 61 T N 0.757 115.321 114.554 0.018 0.000 2.903 61 T HA 0.548 4.896 4.350 -0.003 0.000 0.299 61 T C -1.421 173.308 174.700 0.050 0.000 1.093 61 T CA -0.460 61.660 62.100 0.033 0.000 1.002 61 T CB 1.443 70.332 68.868 0.035 0.000 1.127 61 T HN 0.285 nan 8.240 nan 0.000 0.488 62 V N 3.604 123.554 119.914 0.061 0.000 2.495 62 V HA 0.688 4.806 4.120 -0.003 0.000 0.298 62 V C -0.537 175.623 176.094 0.109 0.000 1.031 62 V CA -0.640 61.710 62.300 0.083 0.000 0.871 62 V CB 1.761 33.617 31.823 0.055 0.000 0.988 62 V HN 0.681 nan 8.190 nan 0.000 0.432 63 V N 5.405 125.424 119.914 0.175 0.000 2.531 63 V HA 0.652 4.770 4.120 -0.003 0.000 0.301 63 V C -0.342 175.888 176.094 0.228 0.000 1.034 63 V CA -0.379 62.040 62.300 0.198 0.000 0.865 63 V CB 1.878 33.833 31.823 0.220 0.000 0.995 63 V HN 1.103 nan 8.190 nan 0.000 0.424 64 E N 3.612 123.907 120.200 0.158 0.000 2.445 64 E HA 0.914 5.262 4.350 -0.003 0.000 0.279 64 E C -0.392 176.269 176.600 0.102 0.000 1.018 64 E CA -0.855 55.618 56.400 0.122 0.000 0.816 64 E CB 2.740 32.475 29.700 0.060 0.000 1.356 64 E HN 0.964 nan 8.360 nan 0.000 0.462 65 G N 0.431 109.277 108.800 0.077 0.000 2.320 65 G HA2 0.233 4.192 3.960 -0.003 0.000 0.297 65 G HA3 0.233 4.192 3.960 -0.003 0.000 0.297 65 G C -1.889 173.035 174.900 0.041 0.000 1.344 65 G CA -0.818 44.318 45.100 0.060 0.000 0.851 65 G HN 0.445 nan 8.290 nan 0.000 0.567 66 D N -0.096 120.317 120.400 0.020 0.000 2.229 66 D HA 0.634 5.273 4.640 -0.003 0.000 0.249 66 D C 1.056 177.346 176.300 -0.016 0.000 1.027 66 D CA 1.347 55.344 54.000 -0.006 0.000 0.923 66 D CB 1.387 42.177 40.800 -0.017 0.000 1.174 66 D HN 1.528 nan 8.370 nan 0.000 0.443 67 G N -0.328 108.440 108.800 -0.054 0.000 2.806 67 G HA2 -0.071 3.887 3.960 -0.003 0.000 0.236 67 G HA3 -0.071 3.887 3.960 -0.003 0.000 0.236 67 G C -0.372 174.470 174.900 -0.097 0.000 1.387 67 G CA -0.058 44.981 45.100 -0.101 0.000 0.884 67 G HN 0.846 nan 8.290 nan 0.000 0.560 68 V N -3.235 116.554 119.914 -0.209 0.000 2.588 68 V HA 0.755 4.873 4.120 -0.003 0.000 0.304 68 V C 1.492 177.428 176.094 -0.262 0.000 1.042 68 V CA 0.450 62.565 62.300 -0.308 0.000 0.877 68 V CB 0.931 32.279 31.823 -0.792 0.000 0.996 68 V HN 2.789 nan 8.190 nan 0.000 0.425 69 V N 0.223 120.061 119.914 -0.127 0.000 4.253 69 V HA -0.149 3.969 4.120 -0.003 0.000 0.233 69 V C 1.282 177.368 176.094 -0.014 0.000 0.511 69 V CA 1.657 63.944 62.300 -0.021 0.000 0.872 69 V CB -2.159 29.686 31.823 0.036 0.000 0.899 69 V HN 3.067 nan 8.190 nan 0.000 1.196 70 G N -1.491 107.292 108.800 -0.029 0.000 2.176 70 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.232 70 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.232 70 G C -0.139 174.734 174.900 -0.044 0.000 0.986 70 G CA 0.340 45.427 45.100 -0.021 0.000 0.643 70 G HN 1.334 nan 8.290 nan 0.000 0.522 71 E N -0.157 119.993 120.200 -0.084 0.000 2.312 71 E HA 0.559 4.907 4.350 -0.003 0.000 0.267 71 E C -0.723 175.766 176.600 -0.185 0.000 0.894 71 E CA -0.833 55.496 56.400 -0.117 0.000 0.773 71 E CB 1.342 30.972 29.700 -0.117 0.000 1.241 71 E HN 0.318 nan 8.360 nan 0.000 0.432 72 Q N 2.033 121.726 119.800 -0.178 0.000 2.626 72 Q HA 0.264 4.602 4.340 -0.003 0.000 0.239 72 Q C -2.310 173.531 176.000 -0.264 0.000 1.101 72 Q CA -1.900 53.776 55.803 -0.211 0.000 0.918 72 Q CB 0.950 29.602 28.738 -0.143 0.000 1.151 72 Q HN 0.223 nan 8.270 nan 0.000 0.531 73 P HA 0.021 nan 4.420 nan 0.000 0.271 73 P C -0.617 176.520 177.300 -0.272 0.000 1.216 73 P CA -0.186 62.630 63.100 -0.473 0.000 0.771 73 P CB 0.868 31.910 31.700 -1.097 0.000 0.864 74 R N 3.774 124.176 120.500 -0.162 0.000 2.229 74 R HA 0.411 4.749 4.340 -0.003 0.000 0.328 74 R C -0.418 175.853 176.300 -0.048 0.000 1.009 74 R CA -0.328 55.720 56.100 -0.086 0.000 0.864 74 R CB 0.132 30.399 30.300 -0.054 0.000 1.085 74 R HN 0.367 nan 8.270 nan 0.000 0.453 75 I N 4.783 125.339 120.570 -0.024 0.000 2.410 75 I HA 0.306 4.474 4.170 -0.003 0.000 0.286 75 I C 0.050 176.185 176.117 0.030 0.000 1.009 75 I CA -0.801 60.508 61.300 0.016 0.000 1.111 75 I CB 1.438 39.459 38.000 0.035 0.000 1.262 75 I HN 0.613 nan 8.210 nan 0.000 0.443 76 K N 3.153 123.573 120.400 0.033 0.000 2.120 76 K HA 0.576 4.894 4.320 -0.003 0.000 0.245 76 K C 0.373 176.995 176.600 0.037 0.000 1.024 76 K CA -0.553 55.753 56.287 0.031 0.000 0.906 76 K CB 0.903 33.419 32.500 0.027 0.000 1.051 76 K HN 0.719 nan 8.250 nan 0.000 0.491 77 A N 2.094 124.932 122.820 0.030 0.000 2.511 77 A HA -0.002 4.316 4.320 -0.003 0.000 0.242 77 A C 0.312 177.913 177.584 0.029 0.000 1.069 77 A CA -0.071 51.983 52.037 0.029 0.000 0.763 77 A CB -0.278 18.734 19.000 0.019 0.000 1.001 77 A HN 0.881 nan 8.150 nan 0.000 0.498 78 N N 0.296 119.015 118.700 0.032 0.000 2.713 78 N HA -0.150 4.588 4.740 -0.003 0.000 0.251 78 N C -0.500 175.031 175.510 0.036 0.000 1.117 78 N CA 1.881 54.950 53.050 0.032 0.000 0.770 78 N CB -0.947 37.554 38.487 0.024 0.000 1.137 78 N HN 0.804 nan 8.380 nan 0.000 0.566 79 D N 0.482 120.908 120.400 0.043 0.000 2.440 79 D HA 0.508 5.146 4.640 -0.003 0.000 0.258 79 D C 0.684 177.024 176.300 0.068 0.000 1.092 79 D CA -0.262 53.769 54.000 0.051 0.000 1.016 79 D CB 1.002 41.835 40.800 0.055 0.000 1.141 79 D HN 0.364 nan 8.370 nan 0.000 0.552 80 E N -0.863 119.385 120.200 0.080 0.000 2.408 80 E HA 0.467 4.815 4.350 -0.003 0.000 0.275 80 E C -1.683 175.011 176.600 0.157 0.000 0.935 80 E CA -1.005 55.456 56.400 0.103 0.000 0.775 80 E CB 1.801 31.541 29.700 0.068 0.000 1.277 80 E HN 0.349 nan 8.360 nan 0.000 0.455 81 Y N 1.010 121.334 120.300 0.041 0.000 2.376 81 Y HA 0.468 5.016 4.550 -0.003 0.000 0.340 81 Y C -1.278 174.677 175.900 0.093 0.000 0.965 81 Y CA -0.367 57.764 58.100 0.053 0.000 1.078 81 Y CB 2.492 40.972 38.460 0.034 0.000 1.193 81 Y HN 0.627 nan 8.280 nan 0.000 0.452 82 T N 7.106 121.317 114.554 -0.571 0.000 2.829 82 T HA 0.512 4.860 4.350 -0.003 0.000 0.280 82 T C -1.619 172.861 174.700 -0.367 0.000 0.999 82 T CA -0.437 61.473 62.100 -0.317 0.000 0.983 82 T CB 0.739 69.498 68.868 -0.181 0.000 0.968 82 T HN 0.553 nan 8.240 nan 0.000 0.446 83 Y N -0.225 119.955 120.300 -0.200 0.000 2.644 83 Y HA 0.820 5.368 4.550 -0.004 0.000 0.338 83 Y C -0.559 175.315 175.900 -0.043 0.000 1.119 83 Y CA -1.389 56.649 58.100 -0.102 0.000 1.060 83 Y CB 1.003 39.508 38.460 0.076 0.000 1.294 83 Y HN 0.631 nan 8.280 nan 0.000 0.472 84 S N 0.796 116.477 115.700 -0.032 0.000 2.599 84 S HA 0.882 5.350 4.470 -0.003 0.000 0.294 84 S C -0.740 173.742 174.600 -0.195 0.000 1.094 84 S CA -0.136 57.909 58.200 -0.258 0.000 0.931 84 S CB 1.834 64.920 63.200 -0.189 0.000 1.093 84 S HN 1.219 nan 8.310 nan 0.000 0.488 85 S N -0.231 115.120 115.700 -0.582 0.000 2.873 85 S HA 0.918 5.386 4.470 -0.003 0.000 0.303 85 S C -0.800 173.376 174.600 -0.706 0.000 1.222 85 S CA -0.162 57.745 58.200 -0.487 0.000 0.923 85 S CB 0.937 63.953 63.200 -0.306 0.000 1.286 85 S HN 1.820 nan 8.310 nan 0.000 0.571 86 G N 0.005 108.573 108.800 -0.386 0.000 2.698 86 G HA2 0.600 4.559 3.960 -0.003 0.000 0.293 86 G HA3 0.600 4.559 3.960 -0.003 0.000 0.293 86 G C -1.085 173.900 174.900 0.143 0.000 1.437 86 G CA 0.240 45.304 45.100 -0.060 0.000 0.852 86 G HN 1.040 nan 8.290 nan 0.000 0.499 87 T N -1.724 112.970 114.554 0.233 0.000 2.923 87 T HA 0.789 5.137 4.350 -0.003 0.000 0.311 87 T C -0.770 174.097 174.700 0.278 0.000 1.183 87 T CA 0.299 62.526 62.100 0.212 0.000 1.020 87 T CB 1.608 70.568 68.868 0.153 0.000 1.165 87 T HN 1.884 nan 8.240 nan 0.000 0.482 88 A N 3.633 126.582 122.820 0.215 0.000 2.337 88 A HA 0.900 5.218 4.320 -0.003 0.000 0.329 88 A C -0.869 176.875 177.584 0.267 0.000 1.146 88 A CA -0.794 51.383 52.037 0.232 0.000 0.800 88 A CB 0.740 19.812 19.000 0.119 0.000 1.220 88 A HN 0.911 nan 8.150 nan 0.000 0.472 89 L N 0.513 121.965 121.223 0.381 0.000 2.309 89 L HA 0.467 4.805 4.340 -0.003 0.000 0.261 89 L C -0.095 176.978 176.870 0.338 0.000 1.021 89 L CA -1.016 54.010 54.840 0.309 0.000 0.823 89 L CB 1.661 43.894 42.059 0.290 0.000 1.366 89 L HN 0.615 nan 8.230 nan 0.000 0.423 90 D N 0.109 120.656 120.400 0.245 0.000 2.378 90 D HA -0.004 4.634 4.640 -0.003 0.000 0.227 90 D C 0.503 177.021 176.300 0.364 0.000 1.012 90 D CA 0.759 54.918 54.000 0.266 0.000 0.905 90 D CB 0.068 40.960 40.800 0.154 0.000 0.895 90 D HN 0.726 nan 8.370 nan 0.000 0.532 91 T N -3.566 111.162 114.554 0.291 0.000 2.896 91 T HA 0.337 4.686 4.350 -0.003 0.000 0.297 91 T C -2.479 172.003 174.700 -0.365 0.000 1.108 91 T CA -1.546 60.540 62.100 -0.023 0.000 1.004 91 T CB 3.076 71.914 68.868 -0.051 0.000 1.159 91 T HN -0.339 nan 8.240 nan 0.000 0.499 92 P HA 0.177 nan 4.420 nan 0.000 0.237 92 P C -0.124 177.055 177.300 -0.201 0.000 1.178 92 P CA 0.133 62.703 63.100 -0.884 0.000 0.766 92 P CB 0.162 31.264 31.700 -0.997 0.000 0.876 93 V N -1.316 118.472 119.914 -0.210 0.000 3.012 93 V HA 0.781 4.899 4.120 -0.003 0.000 0.307 93 V C 0.310 176.254 176.094 -0.249 0.000 1.166 93 V CA -0.285 61.870 62.300 -0.241 0.000 0.974 93 V CB 1.960 33.647 31.823 -0.228 0.000 1.040 93 V HN 0.259 nan 8.190 nan 0.000 0.428 94 G N 1.777 110.383 108.800 -0.322 0.000 2.578 94 G HA2 0.719 4.677 3.960 -0.003 0.000 0.302 94 G HA3 0.719 4.677 3.960 -0.003 0.000 0.302 94 G C -1.761 172.976 174.900 -0.272 0.000 1.243 94 G CA -0.084 44.865 45.100 -0.252 0.000 0.843 94 G HN 0.738 nan 8.290 nan 0.000 0.486 98 G N 0.361 109.046 108.800 -0.192 0.000 2.360 98 G HA2 0.438 4.396 3.960 -0.003 0.000 0.276 98 G HA3 0.438 4.396 3.960 -0.003 0.000 0.276 98 G C -2.129 172.489 174.900 -0.469 0.000 1.256 98 G CA -0.118 44.740 45.100 -0.402 0.000 0.890 98 G HN 0.822 nan 8.290 nan 0.000 0.486 99 Q N -0.394 119.043 119.800 -0.605 0.000 2.315 99 Q HA 0.595 4.933 4.340 -0.003 0.000 0.273 99 Q C -2.119 173.555 176.000 -0.544 0.000 1.053 99 Q CA -0.929 54.590 55.803 -0.473 0.000 0.817 99 Q CB 1.590 30.186 28.738 -0.237 0.000 1.326 99 Q HN 0.590 nan 8.270 nan 0.000 0.423 100 Y N 0.799 120.954 120.300 -0.241 0.000 2.361 100 Y HA 0.581 5.130 4.550 -0.001 0.000 0.332 100 Y C 0.409 176.179 175.900 -0.216 0.000 1.101 100 Y CA -0.898 57.075 58.100 -0.210 0.000 1.137 100 Y CB 1.515 39.880 38.460 -0.158 0.000 1.207 100 Y HN 0.702 nan 8.280 nan 0.000 0.463 104 D N 2.690 123.282 120.400 0.319 0.000 2.478 104 D HA 0.229 4.868 4.640 -0.003 0.000 0.274 104 D C 0.544 176.908 176.300 0.107 0.000 1.234 104 D CA -0.070 54.071 54.000 0.236 0.000 1.069 104 D CB 0.640 41.513 40.800 0.123 0.000 1.113 104 D HN 0.771 nan 8.370 nan 0.000 0.571 105 E N -1.691 118.546 120.200 0.062 0.000 2.208 105 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 105 E C 1.448 178.064 176.600 0.027 0.000 0.988 105 E CA 0.572 56.993 56.400 0.036 0.000 0.828 105 E CB 0.131 29.843 29.700 0.020 0.000 0.763 105 E HN 0.302 nan 8.360 nan 0.000 0.478 106 Q N -0.813 119.004 119.800 0.028 0.000 2.444 106 Q HA 0.059 4.397 4.340 -0.003 0.000 0.206 106 Q C 0.759 176.776 176.000 0.027 0.000 0.948 106 Q CA 0.728 56.544 55.803 0.022 0.000 0.946 106 Q CB 0.589 29.338 28.738 0.019 0.000 1.027 106 Q HN 0.366 nan 8.270 nan 0.000 0.513 107 G N 0.372 109.195 108.800 0.039 0.000 2.147 107 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.244 107 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.244 107 G C -0.158 174.770 174.900 0.046 0.000 1.005 107 G CA 0.361 45.483 45.100 0.036 0.000 0.713 107 G HN 0.329 nan 8.290 nan 0.000 0.515 108 E N 0.750 120.993 120.200 0.070 0.000 2.313 108 E HA 0.599 4.947 4.350 -0.003 0.000 0.276 108 E C 0.679 177.367 176.600 0.147 0.000 1.031 108 E CA -0.043 56.410 56.400 0.088 0.000 0.857 108 E CB 0.616 30.366 29.700 0.083 0.000 1.040 108 E HN 0.173 nan 8.360 nan 0.000 0.408 109 S N 3.119 118.882 115.700 0.105 0.000 2.562 109 S HA 0.412 4.880 4.470 -0.003 0.000 0.281 109 S C -0.729 174.000 174.600 0.215 0.000 1.333 109 S CA -0.186 58.066 58.200 0.087 0.000 1.052 109 S CB -0.073 63.147 63.200 0.032 0.000 0.884 109 S HN 0.422 nan 8.310 nan 0.000 0.506 110 F N -0.827 119.123 119.950 0.000 0.000 2.628 110 F HA 0.566 5.089 4.527 -0.007 0.000 0.309 110 F C -0.722 175.083 175.800 0.008 0.000 1.108 110 F CA -0.909 57.093 58.000 0.003 0.000 0.971 110 F CB 0.711 39.714 39.000 0.005 0.000 1.279 110 F HN 0.282 nan 8.300 nan 0.000 0.441 111 T N 3.209 117.798 114.554 0.059 0.000 2.799 111 T HA 0.587 4.936 4.350 -0.003 0.000 0.286 111 T C -0.653 174.077 174.700 0.051 0.000 0.973 111 T CA -0.515 61.572 62.100 -0.022 0.000 1.035 111 T CB 1.498 70.364 68.868 -0.004 0.000 0.932 111 T HN 0.561 nan 8.240 nan 0.000 0.469 112 V N 4.106 124.023 119.914 0.005 0.000 2.417 112 V HA 0.321 4.439 4.120 -0.003 0.000 0.291 112 V C 0.090 176.175 176.094 -0.016 0.000 1.024 112 V CA -0.850 61.499 62.300 0.081 0.000 0.861 112 V CB 1.684 33.597 31.823 0.150 0.000 0.985 112 V HN 0.765 nan 8.190 nan 0.000 0.436 113 E N 4.435 124.629 120.200 -0.010 0.000 2.227 113 E HA 0.372 4.720 4.350 -0.003 0.000 0.282 113 E C -0.720 175.835 176.600 -0.074 0.000 1.015 113 E CA -0.548 55.812 56.400 -0.066 0.000 0.823 113 E CB 1.811 31.494 29.700 -0.028 0.000 1.081 113 E HN 0.338 nan 8.360 nan 0.000 0.396 114 I N 3.524 123.995 120.570 -0.165 0.000 2.307 114 I HA 0.131 4.300 4.170 -0.003 0.000 0.289 114 I C 0.780 176.903 176.117 0.011 0.000 1.021 114 I CA -0.637 60.607 61.300 -0.094 0.000 1.224 114 I CB 0.235 38.073 38.000 -0.271 0.000 1.376 114 I HN 0.190 nan 8.210 nan 0.000 0.470 115 E N 7.177 127.423 120.200 0.076 0.000 2.408 115 E HA 0.214 4.563 4.350 -0.003 0.000 0.259 115 E C -2.159 174.524 176.600 0.139 0.000 1.110 115 E CA -1.809 54.639 56.400 0.080 0.000 0.929 115 E CB -0.000 29.746 29.700 0.077 0.000 0.971 115 E HN 0.281 nan 8.360 nan 0.000 0.438 116 P HA 0.013 nan 4.420 nan 0.000 0.264 116 P C -0.740 176.605 177.300 0.074 0.000 1.193 116 P CA 0.480 63.561 63.100 -0.031 0.000 0.763 116 P CB -0.046 31.622 31.700 -0.052 0.000 0.810 117 F N 0.689 120.627 119.950 -0.021 0.000 2.588 117 F HA 0.676 5.202 4.527 -0.003 0.000 0.314 117 F C -0.189 175.560 175.800 -0.085 0.000 1.069 117 F CA -1.502 56.475 58.000 -0.039 0.000 0.931 117 F CB 1.559 40.543 39.000 -0.026 0.000 1.260 117 F HN -0.006 nan 8.300 nan 0.000 0.465 118 R N 2.236 122.793 120.500 0.094 0.000 2.428 118 R HA 0.671 5.009 4.340 -0.003 0.000 0.294 118 R C -1.306 174.990 176.300 -0.007 0.000 1.000 118 R CA -0.894 55.182 56.100 -0.040 0.000 0.960 118 R CB 1.869 32.159 30.300 -0.017 0.000 1.076 118 R HN 0.709 nan 8.270 nan 0.000 0.475 119 L N 1.695 122.794 121.223 -0.206 0.000 2.307 119 L HA 0.711 5.049 4.340 -0.003 0.000 0.284 119 L C -0.285 176.348 176.870 -0.395 0.000 1.023 119 L CA -0.636 53.974 54.840 -0.383 0.000 0.810 119 L CB 1.874 43.429 42.059 -0.839 0.000 1.231 119 L HN 0.726 nan 8.230 nan 0.000 0.423 120 A N 2.792 125.552 122.820 -0.101 0.000 2.540 120 A HA 0.514 4.833 4.320 -0.003 0.000 0.297 120 A C -0.749 177.015 177.584 0.300 0.000 1.056 120 A CA -0.495 51.582 52.037 0.067 0.000 0.700 120 A CB 1.520 20.559 19.000 0.064 0.000 1.280 120 A HN 0.351 nan 8.150 nan 0.000 0.398 121 V N 2.743 122.754 119.914 0.162 0.000 3.098 121 V HA 0.081 4.199 4.120 -0.003 0.000 0.298 121 V C -1.885 174.271 176.094 0.103 0.000 1.200 121 V CA -0.044 62.166 62.300 -0.151 0.000 1.321 121 V CB 0.654 32.240 31.823 -0.396 0.000 0.947 121 V HN 0.816 nan 8.190 nan 0.000 0.513 122 P HA 0.245 nan 4.420 nan 0.000 0.271 122 P C -1.064 176.306 177.300 0.116 0.000 1.216 122 P CA 0.332 63.487 63.100 0.090 0.000 0.771 122 P CB 0.199 31.945 31.700 0.077 0.000 0.864 123 H N -0.212 118.858 119.070 -0.000 0.000 3.083 123 H HA 0.464 5.019 4.556 -0.003 0.000 0.217 123 H C -0.777 174.551 175.328 -0.001 0.000 1.397 123 H CA -0.700 55.342 56.048 -0.010 0.000 1.248 123 H CB -0.917 28.831 29.762 -0.024 0.000 2.199 123 H HN -0.050 nan 8.280 nan 0.000 0.521 124 V N 0.000 119.849 119.914 -0.109 0.000 2.409 124 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 124 V CA 0.000 62.239 62.300 -0.102 0.000 1.235 124 V CB 0.000 31.764 31.823 -0.098 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556