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_A 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 -0.033 0.000 0.868 2 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 3 V N -0.661 119.231 119.914 -0.036 0.000 2.991 3 V HA 0.565 4.684 4.120 -0.001 0.000 0.355 3 V C 0.075 176.144 176.094 -0.042 0.000 1.384 3 V CA -0.124 62.154 62.300 -0.036 0.000 1.171 3 V CB 0.866 32.674 31.823 -0.025 0.000 1.190 3 V HN 0.288 nan 8.190 nan 0.000 0.540 4 S N 1.120 116.787 115.700 -0.055 0.000 2.537 4 S HA 0.767 5.236 4.470 -0.001 0.000 0.301 4 S C -0.193 174.342 174.600 -0.108 0.000 1.092 4 S CA -0.566 57.597 58.200 -0.062 0.000 1.048 4 S CB 1.812 64.982 63.200 -0.050 0.000 1.053 4 S HN 0.470 nan 8.310 nan 0.000 0.501 5 L N 3.179 124.326 121.223 -0.126 0.000 2.483 5 L HA 0.221 4.560 4.340 -0.001 0.000 0.275 5 L C -1.935 174.744 176.870 -0.319 0.000 1.220 5 L CA -1.549 53.132 54.840 -0.266 0.000 0.833 5 L CB -0.242 41.692 42.059 -0.209 0.000 1.102 5 L HN 0.411 nan 8.230 nan 0.000 0.490 6 P HA -0.059 nan 4.420 nan 0.000 0.262 6 P C -0.763 176.457 177.300 -0.134 0.000 1.182 6 P CA -0.175 62.717 63.100 -0.346 0.000 0.761 6 P CB 0.164 31.597 31.700 -0.444 0.000 0.795 7 C N 5.567 124.845 119.300 -0.037 0.000 2.555 7 C HA 0.261 4.721 4.460 -0.001 0.000 0.385 7 C C 0.495 175.539 174.990 0.091 0.000 1.296 7 C CA -0.095 58.942 59.018 0.030 0.000 1.757 7 C CB -1.437 26.314 27.740 0.019 0.000 2.445 7 C HN 0.387 nan 8.230 nan 0.000 0.571 8 I N 4.423 125.078 120.570 0.141 0.000 2.362 8 I HA 0.367 4.536 4.170 -0.001 0.000 0.289 8 I C 0.123 176.318 176.117 0.130 0.000 0.994 8 I CA -0.506 60.894 61.300 0.166 0.000 1.158 8 I CB 1.185 39.329 38.000 0.240 0.000 1.315 8 I HN 0.604 nan 8.210 nan 0.000 0.451 9 K N 7.240 127.706 120.400 0.110 0.000 2.240 9 K HA 0.671 4.990 4.320 -0.001 0.000 0.271 9 K C -1.096 175.566 176.600 0.104 0.000 1.018 9 K CA -0.412 55.928 56.287 0.089 0.000 0.874 9 K CB 1.065 33.603 32.500 0.064 0.000 1.098 9 K HN 0.500 nan 8.250 nan 0.000 0.458 10 I N 3.910 124.538 120.570 0.098 0.000 2.404 10 I HA 0.254 4.423 4.170 -0.001 0.000 0.293 10 I C -0.364 175.778 176.117 0.041 0.000 0.992 10 I CA -0.724 60.640 61.300 0.108 0.000 1.149 10 I CB 1.968 40.055 38.000 0.145 0.000 1.315 10 I HN 0.559 nan 8.210 nan 0.000 0.446 11 Q N 4.368 124.180 119.800 0.019 0.000 2.413 11 Q HA 0.792 5.132 4.340 -0.001 0.000 0.276 11 Q C -1.431 174.508 176.000 -0.101 0.000 1.099 11 Q CA -0.913 54.864 55.803 -0.043 0.000 0.814 11 Q CB 3.662 32.385 28.738 -0.026 0.000 1.379 11 Q HN 0.457 nan 8.270 nan 0.000 0.436 12 V N 1.072 120.873 119.914 -0.188 0.000 2.888 12 V HA 0.422 4.542 4.120 -0.001 0.000 0.309 12 V C -1.780 174.199 176.094 -0.193 0.000 1.114 12 V CA -0.310 61.826 62.300 -0.272 0.000 0.940 12 V CB 2.398 33.792 31.823 -0.714 0.000 1.021 12 V HN 0.783 nan 8.190 nan 0.000 0.426 13 Q N 2.563 122.295 119.800 -0.113 0.000 2.394 13 Q HA 0.764 5.103 4.340 -0.001 0.000 0.273 13 Q C -1.007 175.003 176.000 0.017 0.000 1.089 13 Q CA -0.712 55.063 55.803 -0.046 0.000 0.812 13 Q CB 2.678 31.400 28.738 -0.025 0.000 1.353 13 Q HN 0.933 nan 8.270 nan 0.000 0.438 14 T N -1.080 113.515 114.554 0.068 0.000 2.896 14 T HA 0.797 5.147 4.350 -0.001 0.000 0.297 14 T C -0.963 173.841 174.700 0.174 0.000 1.108 14 T CA -0.963 61.234 62.100 0.161 0.000 1.004 14 T CB 2.321 71.311 68.868 0.204 0.000 1.159 14 T HN 0.618 nan 8.240 nan 0.000 0.499 15 R N 0.819 121.468 120.500 0.248 0.000 2.536 15 R HA 0.402 4.741 4.340 -0.001 0.000 0.269 15 R C -1.982 174.534 176.300 0.361 0.000 1.113 15 R CA -0.854 55.389 56.100 0.239 0.000 0.948 15 R CB 1.504 31.880 30.300 0.126 0.000 1.237 15 R HN 0.802 nan 8.270 nan 0.000 0.441 16 Y N 5.822 126.270 120.300 0.247 0.000 2.442 16 Y HA 0.227 4.776 4.550 -0.001 0.000 0.330 16 Y C -0.276 175.598 175.900 -0.043 0.000 1.129 16 Y CA -0.221 57.905 58.100 0.043 0.000 1.365 16 Y CB 0.712 39.208 38.460 0.061 0.000 1.233 16 Y HN 0.391 nan 8.280 nan 0.000 0.529 17 I N 7.435 127.672 120.570 -0.556 0.000 2.276 17 I HA 0.073 4.243 4.170 -0.001 0.000 0.290 17 I C 1.225 176.828 176.117 -0.856 0.000 1.109 17 I CA -0.004 60.992 61.300 -0.506 0.000 1.229 17 I CB 0.555 38.378 38.000 -0.295 0.000 1.452 17 I HN 0.837 nan 8.210 nan 0.000 0.497 18 E N 5.024 124.763 120.200 -0.768 0.000 2.110 18 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 18 E C 1.537 177.945 176.600 -0.321 0.000 0.988 18 E CA 1.180 57.224 56.400 -0.594 0.000 0.804 18 E CB 0.444 30.032 29.700 -0.187 0.000 0.745 18 E HN 0.641 nan 8.360 nan 0.000 0.458 19 E N 0.240 120.297 120.200 -0.238 0.000 2.463 19 E HA -0.216 4.133 4.350 -0.001 0.000 0.201 19 E C 1.086 177.586 176.600 -0.166 0.000 1.045 19 E CA 0.963 57.266 56.400 -0.161 0.000 0.872 19 E CB -0.083 29.548 29.700 -0.115 0.000 0.797 19 E HN 0.383 nan 8.360 nan 0.000 0.538 20 Q N 0.126 119.794 119.800 -0.220 0.000 2.217 20 Q HA 0.219 4.559 4.340 -0.001 0.000 0.217 20 Q C -0.131 175.751 176.000 -0.196 0.000 0.844 20 Q CA -0.194 55.499 55.803 -0.183 0.000 0.957 20 Q CB 1.206 29.846 28.738 -0.164 0.000 1.127 20 Q HN 0.023 nan 8.270 nan 0.000 0.503 21 S N 0.800 116.354 115.700 -0.243 0.000 2.681 21 S HA 0.436 4.906 4.470 -0.001 0.000 0.299 21 S C -0.403 174.084 174.600 -0.190 0.000 1.113 21 S CA -0.684 57.377 58.200 -0.232 0.000 1.013 21 S CB 1.092 64.144 63.200 -0.245 0.000 1.076 21 S HN 0.123 nan 8.310 nan 0.000 0.534 22 N N 1.037 119.600 118.700 -0.228 0.000 2.710 22 N HA 0.331 5.070 4.740 -0.001 0.000 0.244 22 N C -2.634 172.723 175.510 -0.256 0.000 1.321 22 N CA -1.689 51.264 53.050 -0.161 0.000 0.758 22 N CB 1.309 39.725 38.487 -0.117 0.000 1.284 22 N HN 0.079 nan 8.380 nan 0.000 0.530 23 P HA -0.132 nan 4.420 nan 0.000 0.216 23 P C 0.959 178.193 177.300 -0.111 0.000 1.150 23 P CA 1.258 64.133 63.100 -0.376 0.000 0.843 23 P CB 0.529 32.235 31.700 0.011 0.000 0.787 24 E N -1.660 118.537 120.200 -0.005 0.000 2.097 24 E HA -0.208 4.141 4.350 -0.001 0.000 0.196 24 E C 0.899 177.462 176.600 -0.063 0.000 1.000 24 E CA 1.227 57.635 56.400 0.013 0.000 0.804 24 E CB -0.440 29.316 29.700 0.093 0.000 0.740 24 E HN 0.412 nan 8.360 nan 0.000 0.454 25 Y N 0.631 120.872 120.300 -0.098 0.000 2.537 25 Y HA 0.096 4.646 4.550 -0.001 0.000 0.303 25 Y C -0.019 175.823 175.900 -0.097 0.000 1.176 25 Y CA 0.053 58.105 58.100 -0.079 0.000 1.273 25 Y CB -0.114 38.298 38.460 -0.080 0.000 1.110 25 Y HN -0.021 nan 8.280 nan 0.000 0.518 26 Q N 0.700 120.477 119.800 -0.039 0.000 2.439 26 Q HA -0.286 4.053 4.340 -0.001 0.000 0.325 26 Q C 0.069 176.025 176.000 -0.073 0.000 1.372 26 Q CA 0.662 56.457 55.803 -0.013 0.000 0.909 26 Q CB -0.932 27.881 28.738 0.126 0.000 1.167 26 Q HN 0.539 nan 8.270 nan 0.000 0.418 27 R N 0.921 121.197 120.500 -0.374 0.000 2.473 27 R HA 0.549 4.888 4.340 -0.001 0.000 0.303 27 R C -1.630 174.389 176.300 -0.469 0.000 1.002 27 R CA -0.487 55.478 56.100 -0.224 0.000 0.884 27 R CB 0.919 31.145 30.300 -0.122 0.000 1.173 27 R HN 0.043 nan 8.270 nan 0.000 0.464 28 F N 4.051 124.050 119.950 0.081 0.000 2.496 28 F HA 0.381 4.908 4.527 -0.001 0.000 0.341 28 F C -0.391 175.315 175.800 -0.156 0.000 1.134 28 F CA -0.818 57.208 58.000 0.042 0.000 0.968 28 F CB 2.181 41.268 39.000 0.146 0.000 1.205 28 F HN 0.065 nan 8.300 nan 0.000 0.436 29 V N 4.516 124.287 119.914 -0.239 0.000 2.435 29 V HA 0.484 4.604 4.120 -0.001 0.000 0.290 29 V C -0.617 175.189 176.094 -0.481 0.000 1.030 29 V CA -0.846 61.307 62.300 -0.246 0.000 0.881 29 V CB 1.451 33.160 31.823 -0.189 0.000 0.983 29 V HN 0.457 nan 8.190 nan 0.000 0.445 30 F N 2.287 122.327 119.950 0.151 0.000 2.532 30 F HA 0.818 5.345 4.527 0.001 0.000 0.321 30 F C 0.382 176.249 175.800 0.111 0.000 1.089 30 F CA -0.703 57.397 58.000 0.166 0.000 0.926 30 F CB 1.943 41.067 39.000 0.206 0.000 1.168 30 F HN 0.540 nan 8.300 nan 0.000 0.459 31 A N 2.265 125.236 122.820 0.252 0.000 2.324 31 A HA 0.799 5.119 4.320 -0.001 0.000 0.330 31 A C -1.744 175.944 177.584 0.174 0.000 1.165 31 A CA -0.580 51.516 52.037 0.100 0.000 0.813 31 A CB 0.545 19.551 19.000 0.009 0.000 1.197 31 A HN 0.767 nan 8.150 nan 0.000 0.484 32 Y N 0.147 120.463 120.300 0.027 0.000 2.425 32 Y HA 0.735 5.285 4.550 0.001 0.000 0.344 32 Y C -1.242 174.587 175.900 -0.119 0.000 0.969 32 Y CA -1.697 56.386 58.100 -0.029 0.000 1.052 32 Y CB 1.405 39.859 38.460 -0.011 0.000 1.215 32 Y HN 0.558 nan 8.280 nan 0.000 0.451 33 L N 5.439 126.647 121.223 -0.026 0.000 2.319 33 L HA 0.690 5.030 4.340 -0.001 0.000 0.281 33 L C -1.561 175.225 176.870 -0.140 0.000 1.005 33 L CA -0.662 54.092 54.840 -0.143 0.000 0.828 33 L CB 0.905 42.905 42.059 -0.099 0.000 1.227 33 L HN 0.788 nan 8.230 nan 0.000 0.415 34 I N 3.915 124.328 120.570 -0.261 0.000 2.509 34 I HA 0.466 4.635 4.170 -0.001 0.000 0.293 34 I C -0.492 175.578 176.117 -0.078 0.000 1.020 34 I CA -0.522 60.689 61.300 -0.149 0.000 1.088 34 I CB 2.325 40.254 38.000 -0.118 0.000 1.267 34 I HN 0.518 nan 8.210 nan 0.000 0.430 35 T N 6.536 121.099 114.554 0.015 0.000 2.824 35 T HA 0.600 4.949 4.350 -0.001 0.000 0.282 35 T C -0.291 174.488 174.700 0.132 0.000 0.993 35 T CA -0.358 61.773 62.100 0.051 0.000 0.967 35 T CB 1.485 70.362 68.868 0.015 0.000 0.960 35 T HN 0.276 nan 8.240 nan 0.000 0.441 36 I N 3.633 124.314 120.570 0.184 0.000 2.411 36 I HA 0.357 4.527 4.170 -0.001 0.000 0.284 36 I C -0.168 176.046 176.117 0.161 0.000 1.012 36 I CA -0.831 60.593 61.300 0.208 0.000 1.119 36 I CB 1.320 39.472 38.000 0.254 0.000 1.261 36 I HN 0.348 nan 8.210 nan 0.000 0.448 37 K N 4.360 124.836 120.400 0.127 0.000 2.235 37 K HA 0.313 4.633 4.320 -0.001 0.000 0.266 37 K C -0.350 176.311 176.600 0.100 0.000 0.980 37 K CA -0.807 55.539 56.287 0.100 0.000 0.849 37 K CB 1.461 34.005 32.500 0.075 0.000 1.098 37 K HN 0.314 nan 8.250 nan 0.000 0.445 38 N N 4.156 122.911 118.700 0.093 0.000 2.406 38 N HA 0.098 4.838 4.740 -0.001 0.000 0.251 38 N C -0.186 175.364 175.510 0.067 0.000 1.069 38 N CA -0.291 52.813 53.050 0.090 0.000 0.947 38 N CB 0.479 39.016 38.487 0.084 0.000 1.111 38 N HN 0.589 nan 8.380 nan 0.000 0.497 39 L N 1.749 123.010 121.223 0.063 0.000 2.728 39 L HA 0.192 4.531 4.340 -0.001 0.000 0.235 39 L C 0.933 177.819 176.870 0.027 0.000 1.197 39 L CA -0.299 54.566 54.840 0.041 0.000 0.992 39 L CB -0.677 41.404 42.059 0.037 0.000 1.263 39 L HN 0.452 nan 8.230 nan 0.000 0.484 40 S N -1.470 114.246 115.700 0.026 0.000 2.718 40 S HA 0.340 4.809 4.470 -0.001 0.000 0.292 40 S C 0.879 175.481 174.600 0.004 0.000 1.125 40 S CA -0.301 57.901 58.200 0.002 0.000 1.013 40 S CB 1.458 64.650 63.200 -0.013 0.000 1.192 40 S HN 0.144 nan 8.310 nan 0.000 0.535 41 S N 0.160 115.856 115.700 -0.007 0.000 2.582 41 S HA 0.242 4.711 4.470 -0.001 0.000 0.234 41 S C 0.195 174.797 174.600 0.003 0.000 0.961 41 S CA -0.711 57.489 58.200 -0.001 0.000 0.953 41 S CB -0.815 62.382 63.200 -0.005 0.000 0.800 41 S HN 0.786 nan 8.310 nan 0.000 0.471 42 Q N 0.124 119.929 119.800 0.008 0.000 2.484 42 Q HA 0.587 4.927 4.340 -0.001 0.000 0.285 42 Q C -0.774 175.244 176.000 0.031 0.000 1.097 42 Q CA -1.008 54.804 55.803 0.015 0.000 0.802 42 Q CB 1.087 29.829 28.738 0.007 0.000 1.444 42 Q HN 0.058 nan 8.270 nan 0.000 0.429 43 T N -0.065 114.508 114.554 0.031 0.000 2.869 43 T HA 0.496 4.845 4.350 -0.001 0.000 0.295 43 T C 0.079 174.812 174.700 0.055 0.000 0.987 43 T CA -0.133 61.988 62.100 0.035 0.000 1.109 43 T CB 0.654 69.535 68.868 0.021 0.000 0.932 43 T HN 0.666 nan 8.240 nan 0.000 0.518 44 V N 2.081 122.034 119.914 0.065 0.000 3.158 44 V HA 0.809 4.929 4.120 -0.001 0.000 0.315 44 V C -0.912 175.190 176.094 0.013 0.000 1.148 44 V CA -1.154 61.202 62.300 0.094 0.000 1.042 44 V CB 1.673 33.612 31.823 0.194 0.000 1.101 44 V HN 1.072 nan 8.190 nan 0.000 0.448 45 Q N 0.663 120.445 119.800 -0.032 0.000 2.284 45 Q HA 0.597 4.936 4.340 -0.001 0.000 0.269 45 Q C -1.657 174.246 176.000 -0.162 0.000 1.026 45 Q CA -0.561 55.180 55.803 -0.103 0.000 0.831 45 Q CB 2.605 31.292 28.738 -0.085 0.000 1.322 45 Q HN 1.023 nan 8.270 nan 0.000 0.419 49 R N 0.879 121.396 120.500 0.029 0.000 2.740 49 R HA 0.783 5.123 4.340 -0.001 0.000 0.273 49 R C -1.375 174.867 176.300 -0.098 0.000 0.998 49 R CA -0.841 55.272 56.100 0.022 0.000 0.900 49 R CB 0.921 31.340 30.300 0.198 0.000 1.223 49 R HN 1.003 nan 8.270 nan 0.000 0.466 50 R N 1.773 122.101 120.500 -0.287 0.000 2.515 50 R HA 0.493 4.832 4.340 -0.001 0.000 0.291 50 R C -1.596 174.500 176.300 -0.339 0.000 1.046 50 R CA -0.454 55.526 56.100 -0.199 0.000 0.914 50 R CB 1.365 31.600 30.300 -0.109 0.000 1.191 50 R HN 0.698 nan 8.270 nan 0.000 0.435 51 W N 4.653 125.961 121.300 0.013 0.000 2.606 51 W HA 0.467 5.129 4.660 0.003 0.000 0.332 51 W C -0.866 175.631 176.519 -0.037 0.000 1.052 51 W CA -1.011 56.321 57.345 -0.023 0.000 1.223 51 W CB 1.757 31.218 29.460 0.002 0.000 1.383 51 W HN 0.268 nan 8.180 nan 0.000 0.524 52 L N 5.013 126.375 121.223 0.233 0.000 2.343 52 L HA 0.624 4.963 4.340 -0.001 0.000 0.278 52 L C -1.199 175.695 176.870 0.039 0.000 0.996 52 L CA -0.788 54.110 54.840 0.097 0.000 0.831 52 L CB 0.553 42.633 42.059 0.035 0.000 1.232 52 L HN 0.345 nan 8.230 nan 0.000 0.413 53 I N 4.533 125.105 120.570 0.003 0.000 2.389 53 I HA 0.429 4.598 4.170 -0.001 0.000 0.288 53 I C -0.520 175.558 176.117 -0.066 0.000 0.999 53 I CA -0.329 60.925 61.300 -0.076 0.000 1.129 53 I CB 1.971 39.931 38.000 -0.066 0.000 1.288 53 I HN 0.539 nan 8.210 nan 0.000 0.444 54 T N 3.634 118.125 114.554 -0.104 0.000 2.809 54 T HA 0.299 4.648 4.350 -0.001 0.000 0.284 54 T C -0.358 174.288 174.700 -0.090 0.000 0.992 54 T CA -0.824 61.229 62.100 -0.078 0.000 0.957 54 T CB 1.406 70.227 68.868 -0.080 0.000 0.942 54 T HN 0.629 nan 8.240 nan 0.000 0.439 55 D N 2.326 122.694 120.400 -0.053 0.000 2.440 55 D HA 0.427 5.067 4.640 -0.001 0.000 0.269 55 D C 1.333 177.595 176.300 -0.064 0.000 1.249 55 D CA -0.723 53.247 54.000 -0.050 0.000 1.055 55 D CB 0.316 41.118 40.800 0.004 0.000 1.104 55 D HN 0.412 nan 8.370 nan 0.000 0.561 56 A N -0.784 121.996 122.820 -0.067 0.000 2.123 56 A HA -0.029 4.290 4.320 -0.001 0.000 0.214 56 A C 1.272 178.821 177.584 -0.058 0.000 1.152 56 A CA 0.693 52.680 52.037 -0.083 0.000 0.728 56 A CB -0.318 18.619 19.000 -0.105 0.000 0.814 56 A HN 0.506 nan 8.150 nan 0.000 0.464 57 D N -1.167 119.211 120.400 -0.037 0.000 2.339 57 D HA 0.241 4.880 4.640 -0.001 0.000 0.217 57 D C 1.290 177.576 176.300 -0.023 0.000 1.050 57 D CA 1.089 55.074 54.000 -0.025 0.000 0.856 57 D CB 0.441 41.236 40.800 -0.009 0.000 0.922 57 D HN 0.550 nan 8.370 nan 0.000 0.518 58 G N 1.615 110.398 108.800 -0.030 0.000 2.163 58 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.213 58 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.213 58 G C 0.359 175.248 174.900 -0.018 0.000 0.991 58 G CA -0.180 44.904 45.100 -0.027 0.000 0.653 58 G HN 0.312 nan 8.290 nan 0.000 0.518 59 K N 0.928 121.322 120.400 -0.011 0.000 2.276 59 K HA 0.452 4.772 4.320 -0.001 0.000 0.283 59 K C 0.153 176.751 176.600 -0.004 0.000 1.044 59 K CA -0.202 56.085 56.287 -0.000 0.000 0.944 59 K CB 0.295 32.802 32.500 0.012 0.000 1.012 59 K HN 0.368 nan 8.250 nan 0.000 0.472 60 Q N 1.953 121.753 119.800 0.001 0.000 2.309 60 Q HA 0.290 4.629 4.340 -0.001 0.000 0.264 60 Q C -0.870 175.139 176.000 0.014 0.000 1.008 60 Q CA -0.715 55.088 55.803 0.001 0.000 0.853 60 Q CB 2.372 31.110 28.738 -0.001 0.000 1.314 60 Q HN 0.542 nan 8.270 nan 0.000 0.448 61 T N 0.840 115.407 114.554 0.021 0.000 2.900 61 T HA 0.549 4.899 4.350 -0.001 0.000 0.303 61 T C -1.445 173.287 174.700 0.054 0.000 1.142 61 T CA -0.424 61.698 62.100 0.037 0.000 1.007 61 T CB 1.642 70.533 68.868 0.038 0.000 1.156 61 T HN 0.292 nan 8.240 nan 0.000 0.490 62 V N 3.613 123.567 119.914 0.066 0.000 2.604 62 V HA 0.754 4.874 4.120 -0.001 0.000 0.305 62 V C -0.772 175.390 176.094 0.112 0.000 1.043 62 V CA -0.554 61.799 62.300 0.089 0.000 0.888 62 V CB 2.070 33.930 31.823 0.063 0.000 0.995 62 V HN 0.732 nan 8.190 nan 0.000 0.429 63 V N 5.196 125.213 119.914 0.172 0.000 2.524 63 V HA 0.584 4.703 4.120 -0.001 0.000 0.297 63 V C -0.434 175.797 176.094 0.229 0.000 1.035 63 V CA -0.476 61.947 62.300 0.206 0.000 0.867 63 V CB 1.744 33.718 31.823 0.252 0.000 1.004 63 V HN 1.031 nan 8.190 nan 0.000 0.426 64 E N 3.685 123.978 120.200 0.156 0.000 2.446 64 E HA 0.922 5.271 4.350 -0.001 0.000 0.276 64 E C -0.348 176.315 176.600 0.104 0.000 0.969 64 E CA -0.831 55.639 56.400 0.116 0.000 0.800 64 E CB 3.144 32.878 29.700 0.057 0.000 1.341 64 E HN 0.877 nan 8.360 nan 0.000 0.460 65 G N 0.582 109.429 108.800 0.079 0.000 2.315 65 G HA2 0.190 4.149 3.960 -0.001 0.000 0.294 65 G HA3 0.190 4.149 3.960 -0.001 0.000 0.294 65 G C -1.763 173.156 174.900 0.032 0.000 1.300 65 G CA -0.809 44.325 45.100 0.057 0.000 0.843 65 G HN 0.448 nan 8.290 nan 0.000 0.527 66 D N 0.192 120.598 120.400 0.011 0.000 2.264 66 D HA 0.569 5.208 4.640 -0.001 0.000 0.249 66 D C 1.033 177.312 176.300 -0.034 0.000 1.070 66 D CA 1.512 55.501 54.000 -0.019 0.000 0.912 66 D CB 1.296 42.080 40.800 -0.025 0.000 1.193 66 D HN 1.484 nan 8.370 nan 0.000 0.427 67 G N -0.091 108.662 108.800 -0.078 0.000 2.888 67 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.441 67 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.441 67 G C -0.254 174.569 174.900 -0.128 0.000 1.461 67 G CA -0.178 44.845 45.100 -0.128 0.000 0.897 67 G HN 0.816 nan 8.290 nan 0.000 0.547 68 V N -2.545 117.226 119.914 -0.238 0.000 2.495 68 V HA 0.774 4.893 4.120 -0.001 0.000 0.298 68 V C 1.490 177.428 176.094 -0.261 0.000 1.031 68 V CA 0.463 62.570 62.300 -0.321 0.000 0.871 68 V CB 0.961 32.313 31.823 -0.785 0.000 0.988 68 V HN 2.780 nan 8.190 nan 0.000 0.432 69 V N 0.598 120.446 119.914 -0.111 0.000 4.935 69 V HA -0.137 3.982 4.120 -0.001 0.000 0.273 69 V C 1.306 177.391 176.094 -0.015 0.000 0.517 69 V CA 1.417 63.709 62.300 -0.013 0.000 0.745 69 V CB -2.299 29.544 31.823 0.034 0.000 0.647 69 V HN 3.046 nan 8.190 nan 0.000 1.220 70 G N -0.824 107.960 108.800 -0.027 0.000 2.157 70 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.248 70 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.248 70 G C -0.007 174.863 174.900 -0.050 0.000 0.979 70 G CA 0.992 46.078 45.100 -0.024 0.000 0.650 70 G HN 2.072 nan 8.290 nan 0.000 0.529 71 E N -0.708 119.437 120.200 -0.092 0.000 2.369 71 E HA 0.668 5.017 4.350 -0.001 0.000 0.270 71 E C -0.776 175.704 176.600 -0.200 0.000 0.909 71 E CA -1.150 55.174 56.400 -0.127 0.000 0.775 71 E CB 1.089 30.720 29.700 -0.115 0.000 1.270 71 E HN 0.197 nan 8.360 nan 0.000 0.445 72 Q N 1.563 121.244 119.800 -0.199 0.000 2.560 72 Q HA 0.295 4.635 4.340 -0.001 0.000 0.238 72 Q C -2.263 173.561 176.000 -0.293 0.000 1.079 72 Q CA -2.101 53.560 55.803 -0.235 0.000 0.866 72 Q CB 1.194 29.835 28.738 -0.161 0.000 1.153 72 Q HN 0.347 nan 8.270 nan 0.000 0.530 73 P HA 0.021 nan 4.420 nan 0.000 0.271 73 P C -0.681 176.427 177.300 -0.320 0.000 1.216 73 P CA -0.166 62.603 63.100 -0.552 0.000 0.776 73 P CB 0.874 31.857 31.700 -1.194 0.000 0.881 74 R N 3.270 123.644 120.500 -0.210 0.000 2.265 74 R HA 0.442 4.782 4.340 -0.001 0.000 0.328 74 R C -0.607 175.652 176.300 -0.069 0.000 0.969 74 R CA -0.506 55.526 56.100 -0.112 0.000 0.832 74 R CB 0.304 30.559 30.300 -0.075 0.000 1.139 74 R HN 0.320 nan 8.270 nan 0.000 0.457 75 I N 4.649 125.197 120.570 -0.036 0.000 2.389 75 I HA 0.307 4.476 4.170 -0.001 0.000 0.288 75 I C 0.151 176.285 176.117 0.028 0.000 0.999 75 I CA -0.893 60.413 61.300 0.011 0.000 1.129 75 I CB 1.345 39.372 38.000 0.045 0.000 1.288 75 I HN 0.595 nan 8.210 nan 0.000 0.444 76 K N 3.461 123.879 120.400 0.030 0.000 2.319 76 K HA 0.394 4.713 4.320 -0.001 0.000 0.265 76 K C 0.433 177.056 176.600 0.038 0.000 1.000 76 K CA -0.411 55.894 56.287 0.030 0.000 0.943 76 K CB 0.726 33.242 32.500 0.026 0.000 0.950 76 K HN 0.754 nan 8.250 nan 0.000 0.485 77 A N 3.026 125.865 122.820 0.033 0.000 2.608 77 A HA -0.137 4.182 4.320 -0.001 0.000 0.239 77 A C 0.427 178.030 177.584 0.033 0.000 1.018 77 A CA 0.262 52.319 52.037 0.032 0.000 0.766 77 A CB -0.341 18.672 19.000 0.022 0.000 0.928 77 A HN 0.940 nan 8.150 nan 0.000 0.512 78 N N 0.272 118.994 118.700 0.037 0.000 2.878 78 N HA -0.146 4.593 4.740 -0.001 0.000 0.247 78 N C -0.520 175.014 175.510 0.040 0.000 1.021 78 N CA 1.829 54.900 53.050 0.035 0.000 0.873 78 N CB -1.210 37.292 38.487 0.026 0.000 1.128 78 N HN 0.841 nan 8.380 nan 0.000 0.571 79 D N 0.523 120.953 120.400 0.049 0.000 2.442 79 D HA 0.553 5.192 4.640 -0.001 0.000 0.254 79 D C 0.401 176.746 176.300 0.076 0.000 1.069 79 D CA -0.291 53.744 54.000 0.058 0.000 1.017 79 D CB 1.162 41.997 40.800 0.059 0.000 1.172 79 D HN 0.306 nan 8.370 nan 0.000 0.561 80 E N -0.756 119.498 120.200 0.091 0.000 2.408 80 E HA 0.474 4.824 4.350 -0.001 0.000 0.275 80 E C -1.652 175.056 176.600 0.180 0.000 0.935 80 E CA -1.028 55.443 56.400 0.118 0.000 0.775 80 E CB 1.909 31.659 29.700 0.083 0.000 1.277 80 E HN 0.376 nan 8.360 nan 0.000 0.455 81 Y N 0.827 121.163 120.300 0.060 0.000 2.391 81 Y HA 0.462 5.011 4.550 -0.001 0.000 0.341 81 Y C -1.360 174.611 175.900 0.120 0.000 0.965 81 Y CA -0.323 57.820 58.100 0.072 0.000 1.067 81 Y CB 2.482 40.972 38.460 0.050 0.000 1.199 81 Y HN 0.629 nan 8.280 nan 0.000 0.450 82 T N 6.911 121.154 114.554 -0.518 0.000 2.885 82 T HA 0.568 4.917 4.350 -0.001 0.000 0.285 82 T C -1.643 172.768 174.700 -0.482 0.000 1.019 82 T CA -0.437 61.449 62.100 -0.356 0.000 1.010 82 T CB 1.091 69.841 68.868 -0.196 0.000 1.022 82 T HN 0.583 nan 8.240 nan 0.000 0.466 83 Y N -0.730 119.367 120.300 -0.338 0.000 2.705 83 Y HA 0.791 5.340 4.550 -0.002 0.000 0.332 83 Y C -0.848 174.999 175.900 -0.089 0.000 1.221 83 Y CA -1.429 56.544 58.100 -0.211 0.000 1.059 83 Y CB 0.811 39.211 38.460 -0.101 0.000 1.298 83 Y HN 0.667 nan 8.280 nan 0.000 0.459 84 S N 0.623 116.287 115.700 -0.061 0.000 2.599 84 S HA 0.881 5.351 4.470 -0.001 0.000 0.287 84 S C -0.857 173.619 174.600 -0.208 0.000 1.105 84 S CA -0.107 57.927 58.200 -0.277 0.000 0.899 84 S CB 1.946 65.025 63.200 -0.201 0.000 1.100 84 S HN 1.157 nan 8.310 nan 0.000 0.482 85 S N -0.179 115.157 115.700 -0.606 0.000 3.287 85 S HA 0.965 5.435 4.470 -0.001 0.000 0.324 85 S C -0.672 173.518 174.600 -0.682 0.000 1.205 85 S CA -0.120 57.761 58.200 -0.531 0.000 1.020 85 S CB 0.966 63.942 63.200 -0.374 0.000 1.398 85 S HN 1.887 nan 8.310 nan 0.000 0.679 86 G N -0.172 108.394 108.800 -0.390 0.000 2.547 86 G HA2 0.535 4.495 3.960 -0.001 0.000 0.291 86 G HA3 0.535 4.495 3.960 -0.001 0.000 0.291 86 G C -1.398 173.616 174.900 0.190 0.000 1.471 86 G CA 0.158 45.235 45.100 -0.038 0.000 0.798 86 G HN 0.722 nan 8.290 nan 0.000 0.504 87 T N -1.320 113.394 114.554 0.266 0.000 2.883 87 T HA 0.789 5.138 4.350 -0.001 0.000 0.301 87 T C -0.740 174.113 174.700 0.256 0.000 1.158 87 T CA 0.409 62.638 62.100 0.215 0.000 1.007 87 T CB 1.563 70.519 68.868 0.145 0.000 1.186 87 T HN 1.753 nan 8.240 nan 0.000 0.499 88 A N 3.289 126.228 122.820 0.197 0.000 2.337 88 A HA 0.901 5.220 4.320 -0.001 0.000 0.329 88 A C -1.113 176.620 177.584 0.248 0.000 1.146 88 A CA -0.643 51.523 52.037 0.216 0.000 0.800 88 A CB 0.675 19.743 19.000 0.114 0.000 1.220 88 A HN 0.798 nan 8.150 nan 0.000 0.472 89 L N 0.528 121.965 121.223 0.357 0.000 2.309 89 L HA 0.470 4.809 4.340 -0.001 0.000 0.261 89 L C -0.105 176.974 176.870 0.349 0.000 1.021 89 L CA -0.968 54.059 54.840 0.311 0.000 0.823 89 L CB 1.763 44.014 42.059 0.320 0.000 1.366 89 L HN 0.638 nan 8.230 nan 0.000 0.423 90 D N -0.213 120.346 120.400 0.265 0.000 2.355 90 D HA 0.011 4.651 4.640 -0.001 0.000 0.218 90 D C 0.589 177.142 176.300 0.422 0.000 1.004 90 D CA 0.690 54.863 54.000 0.288 0.000 0.880 90 D CB 0.283 41.181 40.800 0.164 0.000 0.911 90 D HN 0.705 nan 8.370 nan 0.000 0.528 91 T N -2.833 111.906 114.554 0.308 0.000 2.916 91 T HA 0.406 4.755 4.350 -0.001 0.000 0.292 91 T C -2.431 172.005 174.700 -0.440 0.000 1.055 91 T CA -1.767 60.320 62.100 -0.021 0.000 1.009 91 T CB 2.822 71.659 68.868 -0.053 0.000 1.118 91 T HN -0.336 nan 8.240 nan 0.000 0.497 92 P HA 0.229 nan 4.420 nan 0.000 0.245 92 P C -0.203 176.971 177.300 -0.210 0.000 1.212 92 P CA 0.092 62.637 63.100 -0.925 0.000 0.774 92 P CB 0.093 31.196 31.700 -0.994 0.000 0.999 93 V N -1.677 118.106 119.914 -0.218 0.000 3.147 93 V HA 0.832 4.951 4.120 -0.001 0.000 0.306 93 V C 0.252 176.199 176.094 -0.245 0.000 1.209 93 V CA -0.309 61.844 62.300 -0.246 0.000 1.023 93 V CB 2.009 33.698 31.823 -0.224 0.000 1.059 93 V HN 0.241 nan 8.190 nan 0.000 0.435 94 G N 0.846 109.460 108.800 -0.310 0.000 2.490 94 G HA2 0.683 4.643 3.960 -0.001 0.000 0.308 94 G HA3 0.683 4.643 3.960 -0.001 0.000 0.308 94 G C -1.939 172.783 174.900 -0.296 0.000 1.286 94 G CA -0.065 44.883 45.100 -0.254 0.000 0.825 94 G HN 0.768 nan 8.290 nan 0.000 0.479 98 G N 0.302 109.056 108.800 -0.077 0.000 2.441 98 G HA2 0.431 4.391 3.960 -0.001 0.000 0.225 98 G HA3 0.431 4.391 3.960 -0.001 0.000 0.225 98 G C -2.030 172.644 174.900 -0.377 0.000 1.200 98 G CA 0.032 44.971 45.100 -0.270 0.000 0.947 98 G HN 0.868 nan 8.290 nan 0.000 0.484 99 Q N -0.462 119.033 119.800 -0.509 0.000 2.377 99 Q HA 0.597 4.937 4.340 -0.001 0.000 0.279 99 Q C -2.191 173.537 176.000 -0.454 0.000 1.049 99 Q CA -0.893 54.655 55.803 -0.425 0.000 0.825 99 Q CB 1.979 30.592 28.738 -0.209 0.000 1.401 99 Q HN 0.542 nan 8.270 nan 0.000 0.404 100 Y N 0.518 120.684 120.300 -0.224 0.000 2.387 100 Y HA 0.614 5.164 4.550 0.000 0.000 0.336 100 Y C 0.262 176.035 175.900 -0.211 0.000 1.067 100 Y CA -1.167 56.809 58.100 -0.207 0.000 1.114 100 Y CB 1.721 40.086 38.460 -0.158 0.000 1.208 100 Y HN 0.713 nan 8.280 nan 0.000 0.458 104 D N 2.900 123.482 120.400 0.304 0.000 2.453 104 D HA 0.195 4.835 4.640 -0.001 0.000 0.282 104 D C 0.582 176.946 176.300 0.106 0.000 1.222 104 D CA -0.049 54.091 54.000 0.234 0.000 1.079 104 D CB 0.547 41.429 40.800 0.136 0.000 1.128 104 D HN 0.799 nan 8.370 nan 0.000 0.568 105 E N -1.794 118.445 120.200 0.064 0.000 2.347 105 E HA -0.130 4.219 4.350 -0.001 0.000 0.196 105 E C 1.213 177.829 176.600 0.027 0.000 1.008 105 E CA 0.448 56.871 56.400 0.037 0.000 0.852 105 E CB 0.170 29.884 29.700 0.024 0.000 0.783 105 E HN 0.289 nan 8.360 nan 0.000 0.505 106 Q N -1.184 118.635 119.800 0.030 0.000 2.280 106 Q HA 0.145 4.485 4.340 -0.001 0.000 0.201 106 Q C 0.601 176.617 176.000 0.026 0.000 0.890 106 Q CA 0.602 56.418 55.803 0.022 0.000 0.947 106 Q CB 1.014 29.764 28.738 0.019 0.000 1.081 106 Q HN 0.323 nan 8.270 nan 0.000 0.502 107 G N 0.416 109.238 108.800 0.036 0.000 2.143 107 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.249 107 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.249 107 G C -0.136 174.790 174.900 0.043 0.000 0.981 107 G CA 0.294 45.413 45.100 0.032 0.000 0.665 107 G HN 0.325 nan 8.290 nan 0.000 0.528 108 E N 0.946 121.187 120.200 0.068 0.000 2.290 108 E HA 0.550 4.899 4.350 -0.001 0.000 0.277 108 E C 0.630 177.317 176.600 0.145 0.000 1.035 108 E CA 0.141 56.594 56.400 0.088 0.000 0.873 108 E CB 0.643 30.391 29.700 0.080 0.000 1.029 108 E HN 0.152 nan 8.360 nan 0.000 0.419 109 S N 3.424 119.186 115.700 0.103 0.000 2.549 109 S HA 0.413 4.883 4.470 -0.001 0.000 0.279 109 S C -0.929 173.796 174.600 0.208 0.000 1.321 109 S CA -0.353 57.901 58.200 0.089 0.000 1.054 109 S CB -0.121 63.102 63.200 0.038 0.000 0.899 109 S HN 0.404 nan 8.310 nan 0.000 0.497 110 F N 0.470 120.421 119.950 0.002 0.000 2.619 110 F HA 0.635 5.159 4.527 -0.004 0.000 0.308 110 F C -0.519 175.287 175.800 0.011 0.000 1.097 110 F CA -0.923 57.081 58.000 0.006 0.000 0.953 110 F CB 0.836 39.840 39.000 0.007 0.000 1.287 110 F HN 0.248 nan 8.300 nan 0.000 0.446 111 T N 2.888 117.492 114.554 0.084 0.000 2.837 111 T HA 0.623 4.972 4.350 -0.001 0.000 0.285 111 T C -0.797 173.934 174.700 0.052 0.000 0.984 111 T CA -0.541 61.554 62.100 -0.008 0.000 1.049 111 T CB 1.588 70.457 68.868 0.003 0.000 0.947 111 T HN 0.568 nan 8.240 nan 0.000 0.472 112 V N 3.859 123.769 119.914 -0.006 0.000 2.448 112 V HA 0.318 4.437 4.120 -0.001 0.000 0.295 112 V C -0.021 176.047 176.094 -0.043 0.000 1.025 112 V CA -0.915 61.414 62.300 0.049 0.000 0.859 112 V CB 1.779 33.660 31.823 0.097 0.000 0.988 112 V HN 0.781 nan 8.190 nan 0.000 0.431 113 E N 4.747 124.931 120.200 -0.025 0.000 2.289 113 E HA 0.382 4.732 4.350 -0.001 0.000 0.278 113 E C -0.544 176.006 176.600 -0.084 0.000 1.032 113 E CA -0.175 56.184 56.400 -0.068 0.000 0.854 113 E CB 1.863 31.546 29.700 -0.027 0.000 1.046 113 E HN 0.509 nan 8.360 nan 0.000 0.409 114 I N 3.648 124.125 120.570 -0.156 0.000 2.291 114 I HA 0.074 4.244 4.170 -0.001 0.000 0.290 114 I C 0.713 176.850 176.117 0.033 0.000 1.050 114 I CA -0.675 60.572 61.300 -0.087 0.000 1.245 114 I CB 0.561 38.420 38.000 -0.235 0.000 1.405 114 I HN 0.109 nan 8.210 nan 0.000 0.478 115 E N 7.233 127.479 120.200 0.077 0.000 2.415 115 E HA 0.152 4.502 4.350 -0.001 0.000 0.262 115 E C -2.167 174.540 176.600 0.178 0.000 1.038 115 E CA -1.794 54.662 56.400 0.093 0.000 0.921 115 E CB -0.072 29.672 29.700 0.073 0.000 0.950 115 E HN 0.292 nan 8.360 nan 0.000 0.438 116 P HA -0.010 nan 4.420 nan 0.000 0.264 116 P C -0.672 176.718 177.300 0.150 0.000 1.183 116 P CA 0.541 63.659 63.100 0.031 0.000 0.763 116 P CB -0.014 31.672 31.700 -0.024 0.000 0.807 117 F N 0.012 119.938 119.950 -0.040 0.000 2.599 117 F HA 0.645 5.171 4.527 -0.001 0.000 0.311 117 F C -0.198 175.541 175.800 -0.102 0.000 1.076 117 F CA -1.565 56.400 58.000 -0.058 0.000 0.937 117 F CB 1.463 40.432 39.000 -0.051 0.000 1.282 117 F HN -0.013 nan 8.300 nan 0.000 0.460 118 R N 2.167 122.719 120.500 0.086 0.000 2.349 118 R HA 0.605 4.944 4.340 -0.001 0.000 0.299 118 R C -1.152 175.105 176.300 -0.072 0.000 1.027 118 R CA -0.790 55.270 56.100 -0.067 0.000 0.958 118 R CB 1.530 31.808 30.300 -0.038 0.000 1.047 118 R HN 0.691 nan 8.270 nan 0.000 0.468 119 L N 2.105 123.146 121.223 -0.303 0.000 2.295 119 L HA 0.649 4.988 4.340 -0.001 0.000 0.285 119 L C -0.141 176.387 176.870 -0.570 0.000 1.035 119 L CA -0.521 53.984 54.840 -0.557 0.000 0.806 119 L CB 1.679 43.127 42.059 -1.019 0.000 1.214 119 L HN 0.725 nan 8.230 nan 0.000 0.426 120 A N 3.038 125.690 122.820 -0.281 0.000 2.540 120 A HA 0.502 4.821 4.320 -0.001 0.000 0.297 120 A C -0.816 176.960 177.584 0.320 0.000 1.056 120 A CA -0.461 51.589 52.037 0.023 0.000 0.700 120 A CB 1.522 20.555 19.000 0.054 0.000 1.280 120 A HN 0.349 nan 8.150 nan 0.000 0.398 121 V N 2.605 122.637 119.914 0.197 0.000 3.209 121 V HA 0.168 4.288 4.120 -0.001 0.000 0.305 121 V C -1.886 174.280 176.094 0.120 0.000 1.127 121 V CA -0.516 61.738 62.300 -0.077 0.000 1.235 121 V CB 0.741 32.347 31.823 -0.361 0.000 0.987 121 V HN 0.822 nan 8.190 nan 0.000 0.499 122 P HA 0.196 nan 4.420 nan 0.000 0.265 122 P C -1.126 176.241 177.300 0.112 0.000 1.193 122 P CA 0.452 63.599 63.100 0.079 0.000 0.765 122 P CB 0.118 31.864 31.700 0.076 0.000 0.823 123 H N 0.070 119.143 119.070 0.006 0.000 2.946 123 H HA 0.499 5.054 4.556 -0.001 0.000 0.217 123 H C -0.713 174.616 175.328 0.002 0.000 1.393 123 H CA -0.777 55.268 56.048 -0.005 0.000 1.306 123 H CB -0.796 28.954 29.762 -0.021 0.000 2.062 123 H HN 0.125 nan 8.280 nan 0.000 0.520 124 V N 0.000 119.862 119.914 -0.087 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 124 V CA 0.000 62.259 62.300 -0.068 0.000 1.235 124 V CB 0.000 31.778 31.823 -0.075 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556