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 2x1p_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLQESGGGLV QAGGSLRLSc AAXXXXXXSF AMGWFRQAPG KEREFVASIS DATA SEQUENCE RSGTLTRYAD SAKGRFTISV DNAKNTVSLQ MDNLNPDDTA VYYcAADLHR DATA SEQUENCE PYGPGTQRSD EYDSWGQGTQ VTVS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.975 176.000 -0.042 0.000 1.003 3 Q CA 0.000 55.777 55.803 -0.044 0.000 1.022 3 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 4 L N 2.164 123.360 121.223 -0.045 0.000 2.296 4 L HA 0.480 4.820 4.340 -0.001 0.000 0.286 4 L C -0.332 176.543 176.870 0.009 0.000 1.023 4 L CA -0.794 54.026 54.840 -0.033 0.000 0.812 4 L CB 1.444 43.449 42.059 -0.090 0.000 1.223 4 L HN 0.475 nan 8.230 nan 0.000 0.421 5 Q N 3.463 123.279 119.800 0.026 0.000 2.400 5 Q HA 0.229 4.569 4.340 -0.001 0.000 0.255 5 Q C -0.639 175.396 176.000 0.057 0.000 1.008 5 Q CA -0.115 55.712 55.803 0.041 0.000 0.841 5 Q CB 1.076 29.838 28.738 0.040 0.000 1.220 5 Q HN 0.516 nan 8.270 nan 0.000 0.474 6 E N 1.867 122.108 120.200 0.068 0.000 2.319 6 E HA 0.645 4.995 4.350 -0.001 0.000 0.268 6 E C -0.963 175.698 176.600 0.101 0.000 1.050 6 E CA -0.253 56.211 56.400 0.106 0.000 0.878 6 E CB 0.750 30.521 29.700 0.118 0.000 1.066 6 E HN 0.757 nan 8.360 nan 0.000 0.406 7 S N 1.339 117.113 115.700 0.123 0.000 2.625 7 S HA 0.825 5.294 4.470 -0.001 0.000 0.271 7 S C 0.099 174.732 174.600 0.055 0.000 1.161 7 S CA -0.337 57.907 58.200 0.073 0.000 0.820 7 S CB 1.370 64.603 63.200 0.055 0.000 1.137 7 S HN 1.064 nan 8.310 nan 0.000 0.470 8 G N -0.130 108.675 108.800 0.009 0.000 2.545 8 G HA2 0.436 4.396 3.960 -0.001 0.000 0.216 8 G HA3 0.436 4.396 3.960 -0.001 0.000 0.216 8 G C 0.768 175.632 174.900 -0.059 0.000 1.314 8 G CA 0.513 45.590 45.100 -0.037 0.000 0.906 8 G HN 2.878 nan 8.290 nan 0.000 0.563 9 G N -1.953 106.775 108.800 -0.121 0.000 2.527 9 G HA2 0.473 4.433 3.960 -0.001 0.000 0.227 9 G HA3 0.473 4.433 3.960 -0.001 0.000 0.227 9 G C 0.950 175.783 174.900 -0.110 0.000 1.291 9 G CA 1.255 46.269 45.100 -0.143 0.000 0.904 9 G HN 3.325 nan 8.290 nan 0.000 0.577 10 G N -2.230 106.519 108.800 -0.086 0.000 2.396 10 G HA2 0.481 4.440 3.960 -0.001 0.000 0.254 10 G HA3 0.481 4.440 3.960 -0.001 0.000 0.254 10 G C -0.930 173.935 174.900 -0.059 0.000 1.248 10 G CA 0.267 45.331 45.100 -0.061 0.000 1.033 10 G HN 2.263 nan 8.290 nan 0.000 0.502 11 L N -0.015 121.181 121.223 -0.046 0.000 2.322 11 L HA 0.926 5.265 4.340 -0.001 0.000 0.281 11 L C -0.094 176.751 176.870 -0.041 0.000 1.014 11 L CA -0.792 54.026 54.840 -0.035 0.000 0.815 11 L CB 1.531 43.577 42.059 -0.022 0.000 1.247 11 L HN 1.469 nan 8.230 nan 0.000 0.421 12 V N 4.783 124.673 119.914 -0.040 0.000 3.087 12 V HA 0.414 4.534 4.120 -0.001 0.000 0.306 12 V C -0.875 175.203 176.094 -0.026 0.000 1.187 12 V CA -0.622 61.654 62.300 -0.040 0.000 0.999 12 V CB 2.265 34.052 31.823 -0.060 0.000 1.049 12 V HN 0.976 nan 8.190 nan 0.000 0.431 13 Q N 3.589 123.377 119.800 -0.022 0.000 2.340 13 Q HA 0.631 4.970 4.340 -0.001 0.000 0.249 13 Q C 0.201 176.194 176.000 -0.010 0.000 0.957 13 Q CA 0.161 55.957 55.803 -0.013 0.000 0.882 13 Q CB 1.467 30.198 28.738 -0.012 0.000 1.235 13 Q HN 1.252 nan 8.270 nan 0.000 0.439 14 A N 2.234 125.053 122.820 -0.002 0.000 2.587 14 A HA 0.338 4.657 4.320 -0.001 0.000 0.233 14 A C 1.190 178.774 177.584 0.000 0.000 1.049 14 A CA 0.884 52.923 52.037 0.004 0.000 0.754 14 A CB -0.781 18.224 19.000 0.008 0.000 0.977 14 A HN 1.440 nan 8.150 nan 0.000 0.509 15 G N 1.197 110.000 108.800 0.004 0.000 2.268 15 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.240 15 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.240 15 G C 1.081 175.978 174.900 -0.005 0.000 1.010 15 G CA 0.671 45.772 45.100 0.001 0.000 0.618 15 G HN 1.975 nan 8.290 nan 0.000 0.516 16 G N -0.401 108.391 108.800 -0.013 0.000 2.509 16 G HA2 0.632 4.591 3.960 -0.001 0.000 0.269 16 G HA3 0.632 4.591 3.960 -0.001 0.000 0.269 16 G C -0.075 174.801 174.900 -0.040 0.000 1.416 16 G CA 0.729 45.813 45.100 -0.027 0.000 1.052 16 G HN 1.086 nan 8.290 nan 0.000 0.542 17 S N -1.508 114.154 115.700 -0.064 0.000 2.569 17 S HA 0.719 5.188 4.470 -0.001 0.000 0.280 17 S C -0.935 173.584 174.600 -0.135 0.000 1.111 17 S CA -0.386 57.755 58.200 -0.099 0.000 0.887 17 S CB 1.755 64.904 63.200 -0.084 0.000 1.095 17 S HN 0.469 nan 8.310 nan 0.000 0.476 18 L N 1.330 122.430 121.223 -0.204 0.000 2.424 18 L HA 0.643 4.983 4.340 -0.001 0.000 0.258 18 L C -0.601 176.096 176.870 -0.289 0.000 0.995 18 L CA -0.694 54.008 54.840 -0.231 0.000 0.821 18 L CB 2.411 44.307 42.059 -0.272 0.000 1.383 18 L HN 0.501 nan 8.230 nan 0.000 0.410 19 R N 1.887 122.237 120.500 -0.250 0.000 2.561 19 R HA 0.763 5.102 4.340 -0.001 0.000 0.297 19 R C -1.731 174.409 176.300 -0.266 0.000 0.969 19 R CA -0.549 55.393 56.100 -0.264 0.000 0.879 19 R CB 1.494 31.691 30.300 -0.171 0.000 1.178 19 R HN 0.537 nan 8.270 nan 0.000 0.445 20 L N 1.835 122.838 121.223 -0.368 0.000 2.330 20 L HA 0.638 4.977 4.340 -0.001 0.000 0.271 20 L C -0.256 176.532 176.870 -0.137 0.000 1.013 20 L CA -0.902 53.758 54.840 -0.300 0.000 0.816 20 L CB 2.170 43.883 42.059 -0.578 0.000 1.287 20 L HN 0.611 nan 8.230 nan 0.000 0.435 21 S N -0.080 115.704 115.700 0.141 0.000 2.588 21 S HA 0.650 5.120 4.470 -0.001 0.000 0.275 21 S C -1.572 173.264 174.600 0.394 0.000 1.130 21 S CA -0.562 57.801 58.200 0.271 0.000 0.855 21 S CB 2.341 65.615 63.200 0.123 0.000 1.116 21 S HN 0.710 nan 8.310 nan 0.000 0.472 22 c N 1.948 120.736 118.600 0.314 0.000 2.811 22 c HA 0.842 5.412 4.570 -0.001 0.000 0.352 22 c C -1.083 173.077 174.090 0.117 0.000 1.098 22 c CA -0.092 56.332 56.329 0.159 0.000 1.295 22 c CB 0.071 42.566 42.510 -0.026 0.000 1.758 22 c HN 1.069 nan 8.230 nan 0.000 0.488 23 A N 3.827 126.700 122.820 0.087 0.000 2.393 23 A HA 0.926 5.245 4.320 -0.001 0.000 0.306 23 A C -0.113 177.524 177.584 0.088 0.000 1.050 23 A CA 0.259 52.349 52.037 0.089 0.000 0.724 23 A CB 1.298 20.341 19.000 0.071 0.000 1.248 23 A HN 1.915 nan 8.150 nan 0.000 0.424 32 F N 1.920 121.809 119.950 -0.101 0.000 2.693 32 F HA 0.898 5.424 4.527 -0.001 0.000 0.309 32 F C -0.386 175.365 175.800 -0.082 0.000 1.129 32 F CA -0.933 56.996 58.000 -0.117 0.000 0.948 32 F CB 0.696 39.622 39.000 -0.124 0.000 1.315 32 F HN 0.615 nan 8.300 nan 0.000 0.447 33 A N 3.071 125.965 122.820 0.124 0.000 2.388 33 A HA 0.599 4.918 4.320 -0.001 0.000 0.257 33 A C -0.376 177.400 177.584 0.320 0.000 1.095 33 A CA -0.352 51.756 52.037 0.118 0.000 0.791 33 A CB 0.522 19.555 19.000 0.056 0.000 1.029 33 A HN 1.022 nan 8.150 nan 0.000 0.489 34 M N 3.022 122.775 119.600 0.256 0.000 2.364 34 M HA 0.662 5.142 4.480 -0.001 0.000 0.334 34 M C -0.025 176.393 176.300 0.196 0.000 1.107 34 M CA 0.110 55.560 55.300 0.249 0.000 0.988 34 M CB 1.741 34.433 32.600 0.153 0.000 1.673 34 M HN 0.710 nan 8.290 nan 0.000 0.441 35 G N 3.090 111.919 108.800 0.048 0.000 2.569 35 G HA2 0.715 4.675 3.960 -0.001 0.000 0.300 35 G HA3 0.715 4.675 3.960 -0.001 0.000 0.300 35 G C -2.489 172.159 174.900 -0.419 0.000 1.269 35 G CA -0.637 44.405 45.100 -0.095 0.000 0.959 35 G HN 0.801 nan 8.290 nan 0.000 0.478 36 W N -0.191 120.961 121.300 -0.245 0.000 2.785 36 W HA 0.712 5.372 4.660 -0.000 0.000 0.333 36 W C -1.020 175.285 176.519 -0.357 0.000 1.062 36 W CA -0.622 56.649 57.345 -0.124 0.000 1.233 36 W CB 2.058 31.479 29.460 -0.066 0.000 1.413 36 W HN 0.309 nan 8.180 nan 0.000 0.489 37 F N 2.113 122.227 119.950 0.273 0.000 2.593 37 F HA 0.691 5.218 4.527 -0.001 0.000 0.320 37 F C 0.269 176.189 175.800 0.201 0.000 1.060 37 F CA -1.401 56.741 58.000 0.238 0.000 0.940 37 F CB 2.025 41.225 39.000 0.333 0.000 1.268 37 F HN 0.228 nan 8.300 nan 0.000 0.475 38 R N 1.088 121.703 120.500 0.193 0.000 2.771 38 R HA 0.711 5.051 4.340 -0.001 0.000 0.274 38 R C -1.907 174.417 176.300 0.040 0.000 0.987 38 R CA -1.043 54.975 56.100 -0.137 0.000 0.908 38 R CB 2.386 32.176 30.300 -0.849 0.000 1.213 38 R HN 0.722 nan 8.270 nan 0.000 0.468 39 Q N 1.457 121.280 119.800 0.040 0.000 2.263 39 Q HA 0.564 4.904 4.340 -0.001 0.000 0.266 39 Q C -1.690 174.334 176.000 0.040 0.000 1.002 39 Q CA -0.527 55.321 55.803 0.075 0.000 0.790 39 Q CB 2.442 31.265 28.738 0.142 0.000 1.272 39 Q HN 0.844 nan 8.270 nan 0.000 0.435 40 A N 4.374 127.212 122.820 0.029 0.000 2.295 40 A HA 0.782 5.102 4.320 -0.001 0.000 0.318 40 A C -2.490 175.116 177.584 0.036 0.000 1.134 40 A CA -1.676 50.382 52.037 0.034 0.000 0.827 40 A CB 0.385 19.406 19.000 0.035 0.000 1.136 40 A HN 0.565 nan 8.150 nan 0.000 0.493 41 P HA 0.234 nan 4.420 nan 0.000 0.261 41 P C 0.974 178.289 177.300 0.024 0.000 1.183 41 P CA 1.987 65.105 63.100 0.029 0.000 0.761 41 P CB 0.523 32.239 31.700 0.027 0.000 0.785 42 G N 2.061 110.873 108.800 0.019 0.000 2.184 42 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.264 42 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.264 42 G C -0.001 174.909 174.900 0.018 0.000 0.975 42 G CA 0.158 45.267 45.100 0.016 0.000 0.642 42 G HN 0.536 nan 8.290 nan 0.000 0.536 43 K N 0.298 120.712 120.400 0.023 0.000 2.208 43 K HA 0.577 4.897 4.320 -0.001 0.000 0.247 43 K C 0.146 176.763 176.600 0.028 0.000 0.953 43 K CA -0.779 55.524 56.287 0.027 0.000 0.837 43 K CB 1.799 34.319 32.500 0.033 0.000 1.131 43 K HN 0.250 nan 8.250 nan 0.000 0.431 44 E N 2.051 122.270 120.200 0.033 0.000 2.384 44 E HA -0.036 4.313 4.350 -0.001 0.000 0.266 44 E C -0.406 176.228 176.600 0.058 0.000 1.012 44 E CA -0.279 56.143 56.400 0.036 0.000 0.901 44 E CB 0.722 30.448 29.700 0.042 0.000 0.967 44 E HN 0.303 nan 8.360 nan 0.000 0.435 45 R N 3.103 123.633 120.500 0.051 0.000 2.583 45 R HA -0.056 4.283 4.340 -0.001 0.000 0.274 45 R C -0.600 175.818 176.300 0.197 0.000 0.998 45 R CA 0.798 56.959 56.100 0.102 0.000 1.081 45 R CB 0.423 30.738 30.300 0.025 0.000 0.940 45 R HN 0.567 nan 8.270 nan 0.000 0.413 46 E N 3.373 123.728 120.200 0.258 0.000 2.222 46 E HA 0.115 4.464 4.350 -0.001 0.000 0.267 46 E C -1.145 175.654 176.600 0.333 0.000 0.884 46 E CA -0.845 55.712 56.400 0.262 0.000 0.764 46 E CB 1.398 31.179 29.700 0.134 0.000 1.169 46 E HN 0.391 nan 8.360 nan 0.000 0.413 47 F N 3.145 123.157 119.950 0.103 0.000 2.563 47 F HA -0.001 4.526 4.527 -0.001 0.000 0.363 47 F C 0.357 176.065 175.800 -0.154 0.000 1.123 47 F CA 0.383 58.186 58.000 -0.329 0.000 1.307 47 F CB 0.622 39.494 39.000 -0.213 0.000 1.115 47 F HN 0.252 nan 8.300 nan 0.000 0.592 48 V N 3.683 122.995 119.914 -1.003 0.000 2.950 48 V HA 0.548 4.667 4.120 -0.001 0.000 0.231 48 V C 0.397 175.968 176.094 -0.871 0.000 1.205 48 V CA 0.586 62.543 62.300 -0.572 0.000 1.239 48 V CB -0.148 31.642 31.823 -0.057 0.000 1.050 48 V HN 0.988 nan 8.190 nan 0.000 0.498 49 A N -0.058 122.068 122.820 -1.156 0.000 2.608 49 A HA 0.784 5.103 4.320 -0.001 0.000 0.292 49 A C -0.776 176.639 177.584 -0.282 0.000 1.066 49 A CA 0.277 51.921 52.037 -0.656 0.000 0.676 49 A CB 1.650 20.524 19.000 -0.209 0.000 1.277 49 A HN 0.620 nan 8.150 nan 0.000 0.413 50 S N -0.056 115.663 115.700 0.031 0.000 2.607 50 S HA 0.875 5.345 4.470 -0.001 0.000 0.273 50 S C -0.981 173.668 174.600 0.082 0.000 1.148 50 S CA -0.511 57.813 58.200 0.207 0.000 0.833 50 S CB 1.523 64.982 63.200 0.431 0.000 1.130 50 S HN 1.887 nan 8.310 nan 0.000 0.470 51 I N 1.685 122.326 120.570 0.118 0.000 2.752 51 I HA 0.524 4.694 4.170 -0.001 0.000 0.295 51 I C -0.128 176.027 176.117 0.064 0.000 1.219 51 I CA -0.393 60.948 61.300 0.068 0.000 1.030 51 I CB 2.320 40.363 38.000 0.072 0.000 1.259 51 I HN 1.075 nan 8.210 nan 0.000 0.423 52 S N 6.157 121.882 115.700 0.041 0.000 2.624 52 S HA 0.288 4.758 4.470 -0.001 0.000 0.263 52 S C 1.240 175.829 174.600 -0.017 0.000 1.287 52 S CA -0.293 57.921 58.200 0.024 0.000 0.990 52 S CB 1.322 64.545 63.200 0.039 0.000 0.950 52 S HN 0.879 nan 8.310 nan 0.000 0.561 53 R N 0.743 121.212 120.500 -0.051 0.000 2.096 53 R HA -0.166 4.174 4.340 -0.001 0.000 0.240 53 R C 2.284 178.547 176.300 -0.062 0.000 1.139 53 R CA 2.221 58.254 56.100 -0.111 0.000 0.952 53 R CB -0.953 29.278 30.300 -0.116 0.000 0.854 53 R HN 0.892 nan 8.270 nan 0.000 0.436 54 S N -1.581 114.111 115.700 -0.012 0.000 2.428 54 S HA 0.061 4.530 4.470 -0.001 0.000 0.230 54 S C 1.533 176.135 174.600 0.003 0.000 1.014 54 S CA 0.885 59.085 58.200 0.001 0.000 0.957 54 S CB 0.190 63.402 63.200 0.021 0.000 0.784 54 S HN 0.678 nan 8.310 nan 0.000 0.499 55 G N 0.722 109.527 108.800 0.008 0.000 2.195 55 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.246 55 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.246 55 G C 1.009 175.929 174.900 0.032 0.000 0.984 55 G CA 0.997 46.109 45.100 0.022 0.000 0.633 55 G HN 1.057 nan 8.290 nan 0.000 0.525 56 T N -1.242 113.330 114.554 0.030 0.000 2.985 56 T HA 0.447 4.796 4.350 -0.001 0.000 0.266 56 T C 1.025 175.750 174.700 0.041 0.000 1.076 56 T CA 1.011 63.131 62.100 0.035 0.000 1.135 56 T CB 0.151 69.037 68.868 0.029 0.000 0.890 56 T HN 0.507 nan 8.240 nan 0.000 0.480 57 L N 2.662 123.910 121.223 0.041 0.000 2.325 57 L HA 0.565 4.905 4.340 -0.001 0.000 0.281 57 L C -0.112 176.779 176.870 0.034 0.000 1.004 57 L CA -0.855 54.011 54.840 0.043 0.000 0.823 57 L CB 1.948 44.033 42.059 0.043 0.000 1.236 57 L HN 0.233 nan 8.230 nan 0.000 0.415 58 T N 0.232 114.802 114.554 0.027 0.000 2.908 58 T HA 0.706 5.056 4.350 -0.001 0.000 0.290 58 T C -0.572 174.085 174.700 -0.071 0.000 1.034 58 T CA -0.952 61.117 62.100 -0.053 0.000 1.010 58 T CB 2.749 71.572 68.868 -0.076 0.000 1.068 58 T HN 0.580 nan 8.240 nan 0.000 0.481 59 R N 0.853 121.241 120.500 -0.186 0.000 2.673 59 R HA 0.579 4.919 4.340 -0.001 0.000 0.281 59 R C -1.962 174.204 176.300 -0.223 0.000 0.991 59 R CA -0.820 55.255 56.100 -0.040 0.000 0.896 59 R CB 1.674 32.059 30.300 0.141 0.000 1.201 59 R HN 0.778 nan 8.270 nan 0.000 0.457 60 Y N 0.969 121.399 120.300 0.216 0.000 2.425 60 Y HA 0.514 5.063 4.550 -0.001 0.000 0.344 60 Y C 0.347 176.355 175.900 0.181 0.000 0.969 60 Y CA -0.670 57.505 58.100 0.125 0.000 1.052 60 Y CB 2.261 40.742 38.460 0.036 0.000 1.215 60 Y HN 0.750 nan 8.280 nan 0.000 0.451 61 A N 1.557 124.530 122.820 0.255 0.000 2.448 61 A HA 0.066 4.385 4.320 -0.001 0.000 0.239 61 A C 0.968 178.619 177.584 0.112 0.000 1.080 61 A CA -0.062 52.113 52.037 0.229 0.000 0.779 61 A CB 0.172 19.249 19.000 0.129 0.000 1.026 61 A HN 0.901 nan 8.150 nan 0.000 0.499 62 D N 0.729 121.181 120.400 0.088 0.000 2.133 62 D HA -0.168 4.471 4.640 -0.001 0.000 0.195 62 D C 2.302 178.574 176.300 -0.045 0.000 0.997 62 D CA 2.209 56.225 54.000 0.027 0.000 0.840 62 D CB -0.239 40.580 40.800 0.032 0.000 0.947 62 D HN 0.674 nan 8.370 nan 0.000 0.452 63 S N -0.245 115.416 115.700 -0.065 0.000 2.453 63 S HA 0.096 4.566 4.470 -0.001 0.000 0.231 63 S C 1.925 176.308 174.600 -0.361 0.000 1.005 63 S CA 0.787 58.899 58.200 -0.147 0.000 0.949 63 S CB 0.163 63.311 63.200 -0.086 0.000 0.774 63 S HN 0.247 nan 8.310 nan 0.000 0.510 64 A N 1.492 124.083 122.820 -0.383 0.000 2.044 64 A HA 0.281 4.601 4.320 -0.001 0.000 0.213 64 A C 0.944 178.228 177.584 -0.500 0.000 1.169 64 A CA -0.104 51.503 52.037 -0.717 0.000 0.724 64 A CB -0.238 18.606 19.000 -0.260 0.000 0.840 64 A HN 0.460 nan 8.150 nan 0.000 0.463 65 K N -0.003 120.238 120.400 -0.266 0.000 2.491 65 K HA 0.273 4.593 4.320 -0.001 0.000 0.279 65 K C 1.078 177.513 176.600 -0.275 0.000 1.026 65 K CA 0.711 56.845 56.287 -0.255 0.000 1.070 65 K CB -0.050 32.392 32.500 -0.097 0.000 0.887 65 K HN 0.649 nan 8.250 nan 0.000 0.481 66 G N 2.673 111.288 108.800 -0.308 0.000 2.176 66 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.253 66 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.253 66 G C 0.717 175.510 174.900 -0.179 0.000 0.979 66 G CA 0.669 45.645 45.100 -0.207 0.000 0.641 66 G HN 0.747 nan 8.290 nan 0.000 0.530 67 R N -1.721 118.645 120.500 -0.223 0.000 2.612 67 R HA 0.460 4.800 4.340 -0.001 0.000 0.260 67 R C 0.066 176.472 176.300 0.177 0.000 0.943 67 R CA -0.187 55.871 56.100 -0.070 0.000 1.036 67 R CB 0.350 30.617 30.300 -0.055 0.000 1.520 67 R HN 0.256 nan 8.270 nan 0.000 0.563 68 F N 1.964 121.799 119.950 -0.192 0.000 2.470 68 F HA 0.584 5.111 4.527 -0.001 0.000 0.329 68 F C -0.010 175.696 175.800 -0.157 0.000 1.072 68 F CA -1.376 56.540 58.000 -0.139 0.000 0.989 68 F CB 2.024 40.992 39.000 -0.053 0.000 1.193 68 F HN -0.228 nan 8.300 nan 0.000 0.481 69 T N 3.587 118.237 114.554 0.159 0.000 2.881 69 T HA 0.478 4.828 4.350 -0.001 0.000 0.291 69 T C -0.593 174.214 174.700 0.179 0.000 0.990 69 T CA -0.357 61.850 62.100 0.179 0.000 0.976 69 T CB 1.526 70.431 68.868 0.062 0.000 0.970 69 T HN 0.496 nan 8.240 nan 0.000 0.438 70 I N 3.600 124.345 120.570 0.290 0.000 2.437 70 I HA 0.682 4.851 4.170 -0.001 0.000 0.298 70 I C -0.133 176.053 176.117 0.116 0.000 0.984 70 I CA -0.028 61.347 61.300 0.126 0.000 1.214 70 I CB 0.865 38.909 38.000 0.074 0.000 1.365 70 I HN 0.799 nan 8.210 nan 0.000 0.469 71 S N 5.863 121.620 115.700 0.095 0.000 2.607 71 S HA 0.732 5.202 4.470 -0.001 0.000 0.273 71 S C -1.250 173.400 174.600 0.084 0.000 1.148 71 S CA -0.774 57.473 58.200 0.078 0.000 0.833 71 S CB 1.943 65.175 63.200 0.053 0.000 1.130 71 S HN 0.385 nan 8.310 nan 0.000 0.470 72 V N 1.503 121.452 119.914 0.057 0.000 2.680 72 V HA 0.540 4.660 4.120 -0.001 0.000 0.309 72 V C -1.115 174.995 176.094 0.028 0.000 1.052 72 V CA -0.579 61.746 62.300 0.043 0.000 0.908 72 V CB 1.888 33.719 31.823 0.014 0.000 1.001 72 V HN 1.028 nan 8.190 nan 0.000 0.431 73 D N 3.167 123.583 120.400 0.026 0.000 2.443 73 D HA 0.216 4.856 4.640 -0.001 0.000 0.221 73 D C 0.743 177.045 176.300 0.003 0.000 1.097 73 D CA -0.195 53.815 54.000 0.016 0.000 0.865 73 D CB 0.819 41.631 40.800 0.021 0.000 1.034 73 D HN 0.443 nan 8.370 nan 0.000 0.511 74 N N 2.346 121.043 118.700 -0.004 0.000 2.520 74 N HA -0.092 4.648 4.740 -0.001 0.000 0.185 74 N C 1.195 176.699 175.510 -0.011 0.000 1.068 74 N CA 0.461 53.502 53.050 -0.016 0.000 0.911 74 N CB 0.395 38.873 38.487 -0.014 0.000 0.961 74 N HN 0.491 nan 8.380 nan 0.000 0.446 75 A N 0.638 123.457 122.820 -0.002 0.000 2.030 75 A HA 0.067 4.386 4.320 -0.001 0.000 0.215 75 A C 1.890 179.476 177.584 0.004 0.000 1.164 75 A CA 0.734 52.772 52.037 0.001 0.000 0.697 75 A CB 0.196 19.198 19.000 0.003 0.000 0.827 75 A HN 0.092 nan 8.150 nan 0.000 0.457 76 K N -0.772 119.633 120.400 0.007 0.000 2.358 76 K HA 0.147 4.466 4.320 -0.001 0.000 0.200 76 K C -0.518 176.092 176.600 0.017 0.000 1.030 76 K CA 0.153 56.448 56.287 0.014 0.000 1.097 76 K CB 0.157 32.668 32.500 0.019 0.000 0.862 76 K HN 0.523 nan 8.250 nan 0.000 0.534 77 N N 1.790 120.493 118.700 0.005 0.000 2.725 77 N HA -0.173 4.567 4.740 -0.001 0.000 0.251 77 N C -0.781 174.744 175.510 0.024 0.000 1.031 77 N CA 1.050 54.098 53.050 -0.003 0.000 0.720 77 N CB -1.050 37.441 38.487 0.007 0.000 0.930 77 N HN 0.386 nan 8.380 nan 0.000 0.543 78 T N -4.003 110.570 114.554 0.032 0.000 2.942 78 T HA 0.804 5.154 4.350 -0.001 0.000 0.289 78 T C -0.160 174.589 174.700 0.082 0.000 1.044 78 T CA -0.804 61.336 62.100 0.067 0.000 1.023 78 T CB 2.522 71.433 68.868 0.071 0.000 1.123 78 T HN -0.084 nan 8.240 nan 0.000 0.512 79 V N 1.136 121.139 119.914 0.147 0.000 2.789 79 V HA 0.719 4.838 4.120 -0.001 0.000 0.311 79 V C -0.388 175.895 176.094 0.315 0.000 1.073 79 V CA -0.757 61.672 62.300 0.215 0.000 0.921 79 V CB 2.302 34.274 31.823 0.247 0.000 1.009 79 V HN 1.155 nan 8.190 nan 0.000 0.426 80 S N 3.402 119.239 115.700 0.228 0.000 2.568 80 S HA 0.793 5.262 4.470 -0.001 0.000 0.293 80 S C -1.159 173.390 174.600 -0.085 0.000 1.089 80 S CA -0.504 57.754 58.200 0.097 0.000 0.945 80 S CB 1.940 65.149 63.200 0.016 0.000 1.077 80 S HN 0.588 nan 8.310 nan 0.000 0.485 81 L N 3.151 124.106 121.223 -0.446 0.000 2.372 81 L HA 0.563 4.903 4.340 -0.001 0.000 0.273 81 L C -0.755 175.814 176.870 -0.502 0.000 0.989 81 L CA -0.312 54.143 54.840 -0.641 0.000 0.841 81 L CB 1.517 42.747 42.059 -1.383 0.000 1.225 81 L HN 0.630 nan 8.230 nan 0.000 0.414 82 Q N 4.918 124.532 119.800 -0.310 0.000 2.274 82 Q HA 0.590 4.930 4.340 -0.001 0.000 0.256 82 Q C -1.373 174.422 176.000 -0.342 0.000 0.927 82 Q CA 0.235 55.876 55.803 -0.270 0.000 0.939 82 Q CB 1.242 29.898 28.738 -0.137 0.000 1.201 82 Q HN 0.680 nan 8.270 nan 0.000 0.426 83 M N 3.942 123.268 119.600 -0.457 0.000 2.078 83 M HA 0.403 4.882 4.480 -0.001 0.000 0.320 83 M C -1.117 175.059 176.300 -0.206 0.000 0.969 83 M CA -0.709 54.222 55.300 -0.615 0.000 0.929 83 M CB 1.514 33.430 32.600 -1.140 0.000 1.504 83 M HN 0.549 nan 8.290 nan 0.000 0.419 84 D N 1.441 121.861 120.400 0.034 0.000 2.384 84 D HA 0.242 4.882 4.640 -0.001 0.000 0.250 84 D C 0.231 176.595 176.300 0.107 0.000 1.029 84 D CA -0.175 53.848 54.000 0.038 0.000 0.990 84 D CB 1.047 41.859 40.800 0.021 0.000 1.175 84 D HN 0.624 nan 8.370 nan 0.000 0.532 85 N N 0.252 118.981 118.700 0.048 0.000 2.725 85 N HA -0.189 4.550 4.740 -0.001 0.000 0.251 85 N C -1.017 174.540 175.510 0.078 0.000 1.031 85 N CA 0.233 53.309 53.050 0.044 0.000 0.720 85 N CB -1.385 37.117 38.487 0.025 0.000 0.930 85 N HN 0.398 nan 8.380 nan 0.000 0.543 86 L N 0.424 121.691 121.223 0.073 0.000 2.452 86 L HA 0.234 4.574 4.340 -0.001 0.000 0.267 86 L C 1.047 177.954 176.870 0.060 0.000 1.188 86 L CA -0.109 54.785 54.840 0.091 0.000 0.821 86 L CB 0.521 42.598 42.059 0.029 0.000 1.102 86 L HN 0.620 nan 8.230 nan 0.000 0.470 87 N N 0.228 118.972 118.700 0.074 0.000 2.647 87 N HA 0.443 5.183 4.740 -0.001 0.000 0.266 87 N C -2.579 172.966 175.510 0.058 0.000 1.373 87 N CA -1.652 51.428 53.050 0.050 0.000 0.807 87 N CB 1.265 39.776 38.487 0.040 0.000 1.513 87 N HN 0.022 nan 8.380 nan 0.000 0.505 88 P HA -0.077 nan 4.420 nan 0.000 0.218 88 P C -0.084 177.252 177.300 0.060 0.000 1.146 88 P CA 1.155 64.282 63.100 0.045 0.000 0.813 88 P CB 0.086 31.805 31.700 0.032 0.000 0.778 89 D N -1.047 119.390 120.400 0.062 0.000 2.310 89 D HA -0.113 4.527 4.640 -0.001 0.000 0.212 89 D C 1.190 177.553 176.300 0.105 0.000 0.965 89 D CA 0.904 54.945 54.000 0.069 0.000 0.879 89 D CB -0.600 40.232 40.800 0.055 0.000 0.921 89 D HN 0.227 nan 8.370 nan 0.000 0.510 90 D N -0.072 120.413 120.400 0.142 0.000 2.355 90 D HA -0.030 4.610 4.640 -0.001 0.000 0.218 90 D C 0.189 176.644 176.300 0.259 0.000 1.004 90 D CA 0.400 54.543 54.000 0.238 0.000 0.880 90 D CB -0.065 40.897 40.800 0.271 0.000 0.911 90 D HN 0.070 nan 8.370 nan 0.000 0.528 91 T N 1.496 116.147 114.554 0.162 0.000 2.871 91 T HA 0.385 4.735 4.350 -0.001 0.000 0.296 91 T C 0.269 175.062 174.700 0.155 0.000 0.998 91 T CA 0.133 62.322 62.100 0.148 0.000 1.162 91 T CB 0.816 69.736 68.868 0.085 0.000 0.947 91 T HN 0.186 nan 8.240 nan 0.000 0.536 92 A N 2.980 125.919 122.820 0.199 0.000 2.489 92 A HA 0.539 4.859 4.320 -0.001 0.000 0.293 92 A C -1.098 176.575 177.584 0.147 0.000 1.004 92 A CA -0.860 51.237 52.037 0.100 0.000 0.626 92 A CB 0.652 19.601 19.000 -0.084 0.000 1.345 92 A HN 0.570 nan 8.150 nan 0.000 0.447 93 V N 1.210 121.147 119.914 0.040 0.000 2.461 93 V HA 0.392 4.511 4.120 -0.001 0.000 0.275 93 V C -0.808 175.212 176.094 -0.124 0.000 1.047 93 V CA 0.216 62.498 62.300 -0.030 0.000 0.955 93 V CB 0.351 32.099 31.823 -0.125 0.000 0.988 93 V HN 0.654 nan 8.190 nan 0.000 0.471 94 Y N 4.171 124.367 120.300 -0.174 0.000 2.341 94 Y HA 0.592 5.141 4.550 -0.001 0.000 0.337 94 Y C -0.411 175.451 175.900 -0.063 0.000 1.014 94 Y CA -0.489 57.621 58.100 0.017 0.000 1.111 94 Y CB 1.554 40.065 38.460 0.085 0.000 1.194 94 Y HN 0.536 nan 8.280 nan 0.000 0.462 95 Y N 1.834 122.414 120.300 0.466 0.000 2.409 95 Y HA 0.470 5.020 4.550 -0.000 0.000 0.343 95 Y C 0.136 176.146 175.900 0.184 0.000 0.973 95 Y CA -1.450 56.871 58.100 0.368 0.000 1.064 95 Y CB 1.163 39.896 38.460 0.454 0.000 1.207 95 Y HN 0.690 nan 8.280 nan 0.000 0.452 96 c N 0.851 119.380 118.600 -0.119 0.000 2.443 96 c HA 0.987 5.557 4.570 -0.001 0.000 0.369 96 c C 0.210 174.016 174.090 -0.474 0.000 1.241 96 c CA -0.617 55.236 56.329 -0.793 0.000 2.413 96 c CB 0.081 41.835 42.510 -1.260 0.000 2.451 96 c HN 1.012 nan 8.230 nan 0.000 0.595 97 A N 1.110 123.528 122.820 -0.670 0.000 2.594 97 A HA 0.913 5.233 4.320 -0.001 0.000 0.295 97 A C -0.673 176.660 177.584 -0.418 0.000 1.071 97 A CA 0.014 51.528 52.037 -0.872 0.000 0.685 97 A CB 1.063 19.005 19.000 -1.762 0.000 1.285 97 A HN 2.330 nan 8.150 nan 0.000 0.405 98 A N 0.845 123.425 122.820 -0.401 0.000 2.342 98 A HA 0.695 5.015 4.320 -0.001 0.000 0.323 98 A C -1.250 176.179 177.584 -0.257 0.000 1.125 98 A CA -0.346 51.478 52.037 -0.354 0.000 0.785 98 A CB 1.090 19.405 19.000 -1.142 0.000 1.221 98 A HN 0.742 nan 8.150 nan 0.000 0.463 99 D N 2.947 123.229 120.400 -0.196 0.000 2.472 99 D HA 0.340 4.980 4.640 -0.001 0.000 0.234 99 D C 0.579 176.724 176.300 -0.259 0.000 1.088 99 D CA -0.288 53.446 54.000 -0.442 0.000 0.882 99 D CB 0.542 40.896 40.800 -0.743 0.000 1.037 99 D HN 0.397 nan 8.370 nan 0.000 0.520 100 L N 2.575 123.601 121.223 -0.329 0.000 2.465 100 L HA -0.054 4.285 4.340 -0.001 0.000 0.224 100 L C 1.409 178.222 176.870 -0.095 0.000 1.145 100 L CA 0.652 55.396 54.840 -0.161 0.000 0.834 100 L CB -0.268 41.695 42.059 -0.161 0.000 0.944 100 L HN 0.530 nan 8.230 nan 0.000 0.451 101 H N -0.596 118.408 119.070 -0.111 0.000 2.524 101 H HA 0.060 4.616 4.556 -0.001 0.000 0.282 101 H C 0.659 175.918 175.328 -0.115 0.000 1.016 101 H CA 0.165 56.150 56.048 -0.105 0.000 1.270 101 H CB 0.185 29.883 29.762 -0.107 0.000 1.394 101 H HN 0.174 nan 8.280 nan 0.000 0.568 102 R N 1.595 122.072 120.500 -0.038 0.000 2.587 102 R HA 0.112 4.451 4.340 -0.001 0.000 0.283 102 R C -2.105 174.106 176.300 -0.148 0.000 1.472 102 R CA -1.399 54.656 56.100 -0.075 0.000 1.578 102 R CB 1.031 31.298 30.300 -0.055 0.000 1.130 102 R HN 0.216 nan 8.270 nan 0.000 0.602 103 P HA -0.104 nan 4.420 nan 0.000 0.233 103 P C -0.024 176.977 177.300 -0.498 0.000 1.167 103 P CA 1.232 64.042 63.100 -0.482 0.000 0.770 103 P CB 0.287 31.546 31.700 -0.735 0.000 0.837 104 Y N -0.894 119.404 120.300 -0.003 0.000 2.701 104 Y HA 0.404 4.953 4.550 -0.001 0.000 0.275 104 Y C 1.905 177.801 175.900 -0.005 0.000 1.133 104 Y CA -0.279 57.816 58.100 -0.008 0.000 1.241 104 Y CB -0.909 37.549 38.460 -0.004 0.000 1.389 104 Y HN -0.170 nan 8.280 nan 0.000 0.486 105 G N 2.410 111.299 108.800 0.148 0.000 2.562 105 G HA2 0.428 4.387 3.960 -0.001 0.000 0.275 105 G HA3 0.428 4.387 3.960 -0.001 0.000 0.275 105 G C -2.556 172.377 174.900 0.054 0.000 1.196 105 G CA -1.279 43.876 45.100 0.092 0.000 0.908 105 G HN -0.147 nan 8.290 nan 0.000 0.524 106 P HA 0.220 nan 4.420 nan 0.000 0.274 106 P C 0.482 177.816 177.300 0.055 0.000 1.246 106 P CA -0.074 63.060 63.100 0.057 0.000 0.795 106 P CB 0.815 32.548 31.700 0.055 0.000 1.006 107 G N 0.608 109.474 108.800 0.111 0.000 2.491 107 G HA2 0.355 4.315 3.960 -0.001 0.000 0.242 107 G HA3 0.355 4.315 3.960 -0.001 0.000 0.242 107 G C 0.437 175.401 174.900 0.106 0.000 1.266 107 G CA -0.084 45.100 45.100 0.140 0.000 0.844 107 G HN 0.657 nan 8.290 nan 0.000 0.571 108 T N -0.582 113.989 114.554 0.028 0.000 2.754 108 T HA 0.192 4.541 4.350 -0.001 0.000 0.286 108 T C 1.028 175.610 174.700 -0.198 0.000 0.997 108 T CA -0.302 61.762 62.100 -0.060 0.000 0.982 108 T CB 1.108 69.959 68.868 -0.028 0.000 1.027 108 T HN 0.503 nan 8.240 nan 0.000 0.529 109 Q N -0.374 119.150 119.800 -0.461 0.000 2.403 109 Q HA 0.110 4.450 4.340 -0.001 0.000 0.203 109 Q C 0.206 176.233 176.000 0.044 0.000 0.932 109 Q CA 0.266 55.577 55.803 -0.821 0.000 0.945 109 Q CB 0.231 28.545 28.738 -0.707 0.000 1.045 109 Q HN 0.472 nan 8.270 nan 0.000 0.511 110 R N 0.480 121.125 120.500 0.241 0.000 2.207 110 R HA 0.163 4.503 4.340 -0.001 0.000 0.334 110 R C 0.944 177.529 176.300 0.475 0.000 1.013 110 R CA -0.106 56.181 56.100 0.312 0.000 0.858 110 R CB 1.153 31.549 30.300 0.161 0.000 1.094 110 R HN -0.046 nan 8.270 nan 0.000 0.457 111 S N 2.374 118.268 115.700 0.324 0.000 2.400 111 S HA -0.173 4.296 4.470 -0.001 0.000 0.232 111 S C 0.996 175.744 174.600 0.248 0.000 1.025 111 S CA 1.581 59.787 58.200 0.010 0.000 0.993 111 S CB 0.023 63.068 63.200 -0.257 0.000 0.808 111 S HN 0.536 nan 8.310 nan 0.000 0.478 112 D N 1.015 121.522 120.400 0.178 0.000 2.309 112 D HA -0.034 4.606 4.640 -0.001 0.000 0.212 112 D C 1.823 178.221 176.300 0.164 0.000 0.968 112 D CA 0.625 54.711 54.000 0.143 0.000 0.882 112 D CB -0.220 40.632 40.800 0.086 0.000 0.918 112 D HN 0.484 nan 8.370 nan 0.000 0.503 113 E N -0.397 119.910 120.200 0.178 0.000 2.371 113 E HA -0.041 4.309 4.350 -0.001 0.000 0.194 113 E C -0.055 176.441 176.600 -0.173 0.000 1.012 113 E CA 0.169 56.594 56.400 0.043 0.000 0.860 113 E CB 0.095 29.760 29.700 -0.059 0.000 0.811 113 E HN 0.444 nan 8.360 nan 0.000 0.502 114 Y N 0.476 120.739 120.300 -0.061 0.000 2.328 114 Y HA 0.153 4.702 4.550 -0.001 0.000 0.337 114 Y C 1.088 176.897 175.900 -0.151 0.000 1.008 114 Y CA -0.621 57.325 58.100 -0.256 0.000 1.129 114 Y CB 1.228 39.375 38.460 -0.522 0.000 1.185 114 Y HN -0.208 nan 8.280 nan 0.000 0.476 115 D N 0.585 120.908 120.400 -0.129 0.000 2.389 115 D HA 0.011 4.650 4.640 -0.001 0.000 0.206 115 D C 0.146 176.443 176.300 -0.004 0.000 1.055 115 D CA 0.536 54.524 54.000 -0.020 0.000 0.856 115 D CB 0.751 41.490 40.800 -0.102 0.000 0.957 115 D HN 0.318 nan 8.370 nan 0.000 0.509 116 S N -0.384 115.186 115.700 -0.217 0.000 2.500 116 S HA 0.536 5.006 4.470 -0.001 0.000 0.301 116 S C -1.765 172.598 174.600 -0.394 0.000 1.092 116 S CA -0.663 57.421 58.200 -0.194 0.000 1.030 116 S CB 0.808 63.830 63.200 -0.296 0.000 1.031 116 S HN -0.001 nan 8.310 nan 0.000 0.483 117 W N 1.943 123.168 121.300 -0.124 0.000 2.883 117 W HA 0.613 5.272 4.660 -0.001 0.000 0.335 117 W C 0.600 177.091 176.519 -0.047 0.000 1.083 117 W CA -0.640 56.645 57.345 -0.100 0.000 1.233 117 W CB 1.373 30.757 29.460 -0.125 0.000 1.412 117 W HN 0.888 nan 8.180 nan 0.000 0.490 118 G N 0.955 109.865 108.800 0.184 0.000 2.634 118 G HA2 0.197 4.157 3.960 -0.001 0.000 0.255 118 G HA3 0.197 4.157 3.960 -0.001 0.000 0.255 118 G C 0.647 175.722 174.900 0.290 0.000 1.205 118 G CA -0.430 44.769 45.100 0.164 0.000 0.884 118 G HN 0.662 nan 8.290 nan 0.000 0.549 119 Q N -0.408 119.510 119.800 0.197 0.000 2.435 119 Q HA 0.303 4.642 4.340 -0.001 0.000 0.207 119 Q C 0.962 177.079 176.000 0.195 0.000 0.956 119 Q CA 0.484 56.404 55.803 0.196 0.000 0.917 119 Q CB -0.032 28.772 28.738 0.110 0.000 0.997 119 Q HN 1.460 nan 8.270 nan 0.000 0.497 120 G N 0.184 109.035 108.800 0.085 0.000 2.719 120 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.686 120 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.686 120 G C -0.946 173.874 174.900 -0.133 0.000 1.201 120 G CA -0.196 44.706 45.100 -0.329 0.000 0.768 120 G HN 0.247 nan 8.290 nan 0.000 0.629 121 T N 0.196 114.677 114.554 -0.122 0.000 2.912 121 T HA 0.580 4.930 4.350 -0.001 0.000 0.299 121 T C -0.091 174.602 174.700 -0.011 0.000 1.052 121 T CA -0.213 61.868 62.100 -0.031 0.000 0.996 121 T CB 1.731 70.606 68.868 0.013 0.000 1.070 121 T HN 1.023 nan 8.240 nan 0.000 0.465 122 Q N 2.764 122.561 119.800 -0.005 0.000 2.304 122 Q HA 0.522 4.862 4.340 -0.001 0.000 0.260 122 Q C -1.243 174.767 176.000 0.016 0.000 0.965 122 Q CA -0.037 55.780 55.803 0.023 0.000 0.898 122 Q CB 0.688 29.433 28.738 0.012 0.000 1.196 122 Q HN 0.487 nan 8.270 nan 0.000 0.402 123 V N 4.511 124.463 119.914 0.062 0.000 2.448 123 V HA 0.551 4.671 4.120 -0.001 0.000 0.295 123 V C -0.611 175.508 176.094 0.042 0.000 1.025 123 V CA -0.575 61.718 62.300 -0.012 0.000 0.859 123 V CB 2.097 33.826 31.823 -0.157 0.000 0.988 123 V HN 0.901 nan 8.190 nan 0.000 0.431 124 T N 4.209 118.765 114.554 0.003 0.000 2.879 124 T HA 0.548 4.898 4.350 -0.001 0.000 0.290 124 T C -0.670 174.032 174.700 0.002 0.000 0.993 124 T CA -0.424 61.687 62.100 0.019 0.000 0.975 124 T CB 1.766 70.643 68.868 0.015 0.000 0.981 124 T HN 0.297 nan 8.240 nan 0.000 0.439 125 V N 3.858 123.782 119.914 0.017 0.000 2.350 125 V HA 0.461 4.580 4.120 -0.001 0.000 0.285 125 V C 0.668 176.770 176.094 0.013 0.000 1.014 125 V CA -0.814 61.492 62.300 0.010 0.000 0.831 125 V CB 1.094 32.930 31.823 0.023 0.000 1.000 125 V HN 1.080 nan 8.190 nan 0.000 0.433 126 S N 0.000 115.703 115.700 0.004 0.000 2.498 126 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 126 S CA 0.000 58.203 58.200 0.006 0.000 1.107 126 S CB 0.000 63.200 63.200 0.001 0.000 0.593 126 S HN 0.000 nan 8.310 nan 0.000 0.517