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 2xc8_1_B DATA FIRST_RESID 1 DATA SEQUENCE GIEIVNRKAV WYLTSEIKET ETGIEVSAGE LHKGDEEVFP VEEVSFDLTP DATA SEQUENCE DDTYPVEYXL YLHXNVQTKK VSWSLcKAYL DGEGYcDYQG NERLIXYPVS DATA SEQUENCE VTVFPNGTRE GTIFLYEKED XXXXXKPPVI VE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.107 45.100 0.011 0.000 0.502 2 I N 1.955 122.516 120.570 -0.015 0.000 2.291 2 I HA 0.279 4.448 4.170 -0.001 0.000 0.290 2 I C 0.530 176.610 176.117 -0.061 0.000 1.050 2 I CA -0.184 61.096 61.300 -0.034 0.000 1.245 2 I CB 1.270 39.246 38.000 -0.041 0.000 1.405 2 I HN 0.441 nan 8.210 nan 0.000 0.478 3 E N 6.418 126.569 120.200 -0.080 0.000 2.374 3 E HA 0.397 4.747 4.350 -0.001 0.000 0.260 3 E C -0.782 175.723 176.600 -0.158 0.000 1.101 3 E CA -0.454 55.882 56.400 -0.107 0.000 0.907 3 E CB 1.208 30.842 29.700 -0.110 0.000 1.014 3 E HN 0.482 nan 8.360 nan 0.000 0.427 4 I N 3.118 123.599 120.570 -0.147 0.000 2.378 4 I HA 0.207 4.376 4.170 -0.001 0.000 0.291 4 I C -0.841 175.159 176.117 -0.194 0.000 0.992 4 I CA -0.840 60.358 61.300 -0.171 0.000 1.154 4 I CB 1.851 39.786 38.000 -0.108 0.000 1.315 4 I HN 0.217 nan 8.210 nan 0.000 0.448 5 V N 6.007 125.752 119.914 -0.282 0.000 2.326 5 V HA 0.263 4.382 4.120 -0.001 0.000 0.281 5 V C -0.243 175.762 176.094 -0.148 0.000 1.015 5 V CA -0.733 61.429 62.300 -0.229 0.000 0.823 5 V CB 1.232 32.845 31.823 -0.350 0.000 1.009 5 V HN 0.695 nan 8.190 nan 0.000 0.436 6 N N 4.294 122.944 118.700 -0.084 0.000 2.472 6 N HA 0.608 5.347 4.740 -0.001 0.000 0.277 6 N C -0.296 175.206 175.510 -0.013 0.000 1.081 6 N CA -0.469 52.548 53.050 -0.055 0.000 0.973 6 N CB 1.105 39.573 38.487 -0.032 0.000 1.105 6 N HN 0.578 nan 8.380 nan 0.000 0.470 7 R N 1.545 122.046 120.500 0.002 0.000 2.604 7 R HA 0.257 4.596 4.340 -0.001 0.000 0.281 7 R C -1.226 175.174 176.300 0.166 0.000 1.020 7 R CA -0.788 55.375 56.100 0.105 0.000 0.899 7 R CB 1.156 31.571 30.300 0.191 0.000 1.205 7 R HN 0.446 nan 8.270 nan 0.000 0.450 8 K N 2.194 122.671 120.400 0.128 0.000 2.312 8 K HA 0.482 4.801 4.320 -0.001 0.000 0.287 8 K C -0.851 175.847 176.600 0.163 0.000 1.062 8 K CA -0.122 56.226 56.287 0.102 0.000 0.934 8 K CB 1.625 34.149 32.500 0.040 0.000 1.027 8 K HN 0.581 nan 8.250 nan 0.000 0.478 9 A N 2.270 125.208 122.820 0.196 0.000 2.556 9 A HA 0.354 4.674 4.320 -0.001 0.000 0.294 9 A C 0.780 178.498 177.584 0.223 0.000 1.091 9 A CA -0.821 51.348 52.037 0.220 0.000 0.704 9 A CB 1.053 20.214 19.000 0.270 0.000 1.300 9 A HN 0.383 nan 8.150 nan 0.000 0.406 10 V N -0.834 119.192 119.914 0.186 0.000 2.295 10 V HA -0.168 3.952 4.120 -0.001 0.000 0.246 10 V C 0.607 176.763 176.094 0.104 0.000 1.049 10 V CA 1.345 63.715 62.300 0.116 0.000 1.024 10 V CB -0.683 31.166 31.823 0.042 0.000 0.648 10 V HN 0.701 nan 8.190 nan 0.000 0.447 11 W N 1.060 122.427 121.300 0.112 0.000 2.358 11 W HA 0.520 5.185 4.660 0.007 0.000 0.307 11 W C -0.282 176.318 176.519 0.135 0.000 1.203 11 W CA -0.512 56.862 57.345 0.049 0.000 1.279 11 W CB 0.094 29.509 29.460 -0.075 0.000 1.264 11 W HN 0.340 nan 8.180 nan 0.000 0.474 12 Y N 1.885 122.349 120.300 0.273 0.000 2.553 12 Y HA 0.812 5.358 4.550 -0.007 0.000 0.347 12 Y C -1.743 174.339 175.900 0.304 0.000 1.019 12 Y CA -2.182 56.083 58.100 0.274 0.000 1.032 12 Y CB 1.066 39.645 38.460 0.198 0.000 1.284 12 Y HN 0.195 nan 8.280 nan 0.000 0.466 13 L N 2.782 124.266 121.223 0.436 0.000 2.333 13 L HA 0.502 4.842 4.340 -0.001 0.000 0.280 13 L C 0.780 177.857 176.870 0.345 0.000 1.004 13 L CA -0.114 54.928 54.840 0.336 0.000 0.820 13 L CB 2.066 44.324 42.059 0.331 0.000 1.247 13 L HN 0.977 nan 8.230 nan 0.000 0.416 14 T N -1.017 113.718 114.554 0.303 0.000 3.129 14 T HA 0.148 4.497 4.350 -0.001 0.000 0.251 14 T C 0.738 175.558 174.700 0.199 0.000 1.117 14 T CA 0.009 62.259 62.100 0.250 0.000 1.034 14 T CB -0.348 68.666 68.868 0.242 0.000 0.968 14 T HN 0.499 nan 8.240 nan 0.000 0.526 15 S N 2.466 118.297 115.700 0.219 0.000 2.525 15 S HA 0.097 4.567 4.470 -0.001 0.000 0.285 15 S C 0.130 174.823 174.600 0.155 0.000 1.283 15 S CA -0.362 57.956 58.200 0.197 0.000 1.072 15 S CB 0.507 63.870 63.200 0.273 0.000 0.867 15 S HN 0.581 nan 8.310 nan 0.000 0.492 16 E N 2.608 122.871 120.200 0.105 0.000 2.299 16 E HA 0.187 4.536 4.350 -0.001 0.000 0.272 16 E C -0.844 175.782 176.600 0.043 0.000 1.043 16 E CA -0.039 56.400 56.400 0.066 0.000 0.895 16 E CB 0.326 30.051 29.700 0.041 0.000 1.011 16 E HN 0.465 nan 8.360 nan 0.000 0.432 17 I N 5.674 126.264 120.570 0.034 0.000 2.389 17 I HA 0.317 4.486 4.170 -0.001 0.000 0.288 17 I C -0.429 175.666 176.117 -0.036 0.000 0.999 17 I CA -0.639 60.659 61.300 -0.004 0.000 1.129 17 I CB 1.359 39.379 38.000 0.034 0.000 1.288 17 I HN 0.405 nan 8.210 nan 0.000 0.444 18 K N 4.737 125.092 120.400 -0.075 0.000 2.502 18 K HA 0.504 4.823 4.320 -0.001 0.000 0.257 18 K C -1.160 175.362 176.600 -0.130 0.000 0.938 18 K CA -0.903 55.332 56.287 -0.087 0.000 0.819 18 K CB 2.565 35.025 32.500 -0.067 0.000 1.333 18 K HN 0.473 nan 8.250 nan 0.000 0.434 19 E N 2.310 122.440 120.200 -0.118 0.000 2.259 19 E HA 0.094 4.443 4.350 -0.001 0.000 0.281 19 E C -0.648 175.878 176.600 -0.123 0.000 1.037 19 E CA -0.304 56.013 56.400 -0.139 0.000 0.854 19 E CB 0.946 30.581 29.700 -0.108 0.000 1.051 19 E HN 0.692 nan 8.360 nan 0.000 0.409 20 T N 0.716 115.181 114.554 -0.148 0.000 2.922 20 T HA 0.239 4.588 4.350 -0.001 0.000 0.281 20 T C 0.945 175.581 174.700 -0.107 0.000 1.005 20 T CA -0.676 61.353 62.100 -0.119 0.000 0.982 20 T CB 1.243 70.034 68.868 -0.128 0.000 1.158 20 T HN 0.520 nan 8.240 nan 0.000 0.566 21 E N -0.082 120.069 120.200 -0.082 0.000 2.204 21 E HA -0.068 4.282 4.350 -0.001 0.000 0.194 21 E C 2.029 178.584 176.600 -0.075 0.000 0.989 21 E CA 1.577 57.937 56.400 -0.066 0.000 0.824 21 E CB -0.069 29.603 29.700 -0.048 0.000 0.756 21 E HN 0.870 nan 8.360 nan 0.000 0.477 22 T N -3.727 110.771 114.554 -0.094 0.000 3.039 22 T HA 0.335 4.684 4.350 -0.001 0.000 0.250 22 T C 0.970 175.575 174.700 -0.158 0.000 1.052 22 T CA 0.353 62.392 62.100 -0.100 0.000 1.125 22 T CB 0.928 69.746 68.868 -0.084 0.000 0.908 22 T HN 0.189 nan 8.240 nan 0.000 0.473 23 G N 1.017 109.684 108.800 -0.221 0.000 2.637 23 G HA2 0.464 4.424 3.960 -0.001 0.000 0.112 23 G HA3 0.464 4.424 3.960 -0.001 0.000 0.112 23 G C -1.862 172.765 174.900 -0.454 0.000 1.181 23 G CA -0.657 44.223 45.100 -0.367 0.000 1.150 23 G HN 0.217 nan 8.290 nan 0.000 0.561 24 I N 1.305 121.430 120.570 -0.741 0.000 2.465 24 I HA 0.521 4.690 4.170 -0.001 0.000 0.291 24 I C -0.749 175.041 176.117 -0.546 0.000 1.014 24 I CA -0.515 60.360 61.300 -0.708 0.000 1.093 24 I CB 1.525 38.895 38.000 -1.051 0.000 1.267 24 I HN 0.520 nan 8.210 nan 0.000 0.431 25 E N 4.500 124.503 120.200 -0.329 0.000 2.165 25 E HA 0.527 4.877 4.350 -0.001 0.000 0.266 25 E C -1.325 175.166 176.600 -0.182 0.000 0.889 25 E CA -0.522 55.740 56.400 -0.229 0.000 0.756 25 E CB 2.606 32.213 29.700 -0.155 0.000 1.131 25 E HN 0.269 nan 8.360 nan 0.000 0.411 26 V N 3.370 123.170 119.914 -0.191 0.000 2.384 26 V HA 0.213 4.333 4.120 -0.001 0.000 0.287 26 V C 0.319 176.378 176.094 -0.058 0.000 1.020 26 V CA -0.725 61.490 62.300 -0.141 0.000 0.850 26 V CB 1.332 32.970 31.823 -0.308 0.000 0.987 26 V HN 0.762 nan 8.190 nan 0.000 0.436 27 S N 4.430 120.137 115.700 0.011 0.000 2.614 27 S HA 0.681 5.150 4.470 -0.001 0.000 0.265 27 S C 0.391 175.053 174.600 0.103 0.000 1.303 27 S CA -0.081 58.145 58.200 0.043 0.000 1.000 27 S CB 1.238 64.465 63.200 0.045 0.000 0.935 27 S HN 1.342 nan 8.310 nan 0.000 0.551 28 A N 0.998 123.877 122.820 0.099 0.000 2.477 28 A HA 0.623 4.943 4.320 -0.001 0.000 0.246 28 A C 0.797 178.459 177.584 0.130 0.000 1.078 28 A CA 0.247 52.361 52.037 0.128 0.000 0.770 28 A CB -0.736 18.321 19.000 0.095 0.000 1.011 28 A HN 1.528 nan 8.150 nan 0.000 0.494 29 G N 0.865 109.757 108.800 0.153 0.000 2.753 29 G HA2 0.600 4.559 3.960 -0.001 0.000 0.303 29 G HA3 0.600 4.559 3.960 -0.001 0.000 0.303 29 G C -1.351 173.625 174.900 0.127 0.000 1.242 29 G CA -0.577 44.612 45.100 0.148 0.000 0.810 29 G HN 0.673 nan 8.290 nan 0.000 0.515 30 E N -0.613 119.673 120.200 0.143 0.000 2.256 30 E HA 0.432 4.781 4.350 -0.001 0.000 0.268 30 E C -1.566 175.098 176.600 0.107 0.000 0.877 30 E CA -0.714 55.730 56.400 0.074 0.000 0.757 30 E CB 2.971 32.685 29.700 0.022 0.000 1.183 30 E HN 0.299 nan 8.360 nan 0.000 0.418 31 L N 3.978 125.232 121.223 0.052 0.000 2.265 31 L HA 0.259 4.599 4.340 -0.001 0.000 0.288 31 L C -0.941 175.917 176.870 -0.021 0.000 1.058 31 L CA -0.026 54.881 54.840 0.113 0.000 0.809 31 L CB 0.273 42.438 42.059 0.178 0.000 1.179 31 L HN 0.538 nan 8.230 nan 0.000 0.429 32 H N 4.623 123.524 119.070 -0.282 0.000 2.469 32 H HA 0.266 4.820 4.556 -0.003 0.000 0.342 32 H C -0.774 174.203 175.328 -0.585 0.000 1.115 32 H CA -0.763 54.961 56.048 -0.540 0.000 1.204 32 H CB 1.965 31.019 29.762 -1.179 0.000 1.492 32 H HN 0.489 nan 8.280 nan 0.000 0.499 33 K N 2.886 122.959 120.400 -0.545 0.000 2.360 33 K HA 0.258 4.577 4.320 -0.001 0.000 0.235 33 K C 0.666 176.991 176.600 -0.459 0.000 1.077 33 K CA 0.123 55.819 56.287 -0.986 0.000 1.035 33 K CB -0.071 31.727 32.500 -1.170 0.000 1.623 33 K HN 0.979 nan 8.250 nan 0.000 0.462 34 G N 3.668 112.329 108.800 -0.233 0.000 2.591 34 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.298 34 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.298 34 G C 0.113 175.050 174.900 0.061 0.000 1.195 34 G CA 0.709 45.808 45.100 -0.001 0.000 0.989 34 G HN 0.796 nan 8.290 nan 0.000 0.551 35 D N 0.586 120.992 120.400 0.009 0.000 2.462 35 D HA 0.267 4.906 4.640 -0.001 0.000 0.221 35 D C 1.402 177.675 176.300 -0.045 0.000 1.173 35 D CA 1.075 55.084 54.000 0.016 0.000 0.831 35 D CB 0.099 40.915 40.800 0.027 0.000 1.001 35 D HN 0.859 nan 8.370 nan 0.000 0.499 36 E N 0.148 120.289 120.200 -0.098 0.000 2.127 36 E HA 0.066 4.415 4.350 -0.001 0.000 0.191 36 E C 0.357 176.854 176.600 -0.172 0.000 0.964 36 E CA 0.112 56.444 56.400 -0.114 0.000 0.832 36 E CB 0.413 30.052 29.700 -0.102 0.000 0.790 36 E HN 0.215 nan 8.360 nan 0.000 0.465 37 E N 0.049 120.090 120.200 -0.265 0.000 2.372 37 E HA 0.413 4.762 4.350 -0.001 0.000 0.279 37 E C -1.888 174.312 176.600 -0.666 0.000 0.946 37 E CA -0.876 55.254 56.400 -0.450 0.000 0.769 37 E CB 2.567 31.982 29.700 -0.476 0.000 1.230 37 E HN 0.052 nan 8.360 nan 0.000 0.442 38 V N 3.306 122.722 119.914 -0.830 0.000 2.680 38 V HA 0.602 4.721 4.120 -0.001 0.000 0.309 38 V C -0.996 174.555 176.094 -0.904 0.000 1.052 38 V CA -0.676 61.120 62.300 -0.839 0.000 0.908 38 V CB 1.248 32.651 31.823 -0.700 0.000 1.001 38 V HN 0.516 nan 8.190 nan 0.000 0.431 39 F N 4.089 123.906 119.950 -0.221 0.000 2.551 39 F HA 0.639 5.168 4.527 0.004 0.000 0.316 39 F C -2.379 173.352 175.800 -0.115 0.000 1.089 39 F CA -2.610 55.316 58.000 -0.124 0.000 0.915 39 F CB 2.212 41.170 39.000 -0.071 0.000 1.186 39 F HN 0.273 nan 8.300 nan 0.000 0.456 40 P HA 0.229 nan 4.420 nan 0.000 0.276 40 P C -0.964 176.362 177.300 0.042 0.000 1.230 40 P CA -0.169 62.958 63.100 0.045 0.000 0.776 40 P CB 1.737 33.458 31.700 0.034 0.000 0.888 41 V N 3.710 123.657 119.914 0.054 0.000 2.444 41 V HA 0.191 4.310 4.120 -0.001 0.000 0.294 41 V C 0.744 176.934 176.094 0.161 0.000 1.022 41 V CA -0.766 61.565 62.300 0.052 0.000 0.850 41 V CB 1.392 33.242 31.823 0.045 0.000 0.992 41 V HN 0.628 nan 8.190 nan 0.000 0.426 42 E N 4.321 124.637 120.200 0.192 0.000 2.390 42 E HA 0.228 4.577 4.350 -0.001 0.000 0.261 42 E C 0.083 176.890 176.600 0.345 0.000 1.076 42 E CA -0.563 55.978 56.400 0.235 0.000 0.905 42 E CB 1.198 31.010 29.700 0.187 0.000 0.984 42 E HN 0.825 nan 8.360 nan 0.000 0.427 43 E N 1.443 121.758 120.200 0.192 0.000 2.436 43 E HA 0.144 4.494 4.350 -0.001 0.000 0.262 43 E C -0.937 175.680 176.600 0.028 0.000 1.063 43 E CA -0.573 55.891 56.400 0.107 0.000 0.944 43 E CB 1.186 30.919 29.700 0.053 0.000 0.950 43 E HN 0.289 nan 8.360 nan 0.000 0.444 44 V N 1.816 121.640 119.914 -0.151 0.000 3.000 44 V HA 0.503 4.622 4.120 -0.001 0.000 0.300 44 V C -1.420 174.547 176.094 -0.212 0.000 1.251 44 V CA 0.246 62.395 62.300 -0.252 0.000 0.972 44 V CB 2.331 33.742 31.823 -0.686 0.000 1.065 44 V HN 1.015 nan 8.190 nan 0.000 0.431 45 S N 5.346 120.986 115.700 -0.100 0.000 2.579 45 S HA 0.963 5.432 4.470 -0.001 0.000 0.272 45 S C -1.166 173.459 174.600 0.041 0.000 1.141 45 S CA -0.579 57.554 58.200 -0.111 0.000 0.843 45 S CB 2.060 65.172 63.200 -0.147 0.000 1.122 45 S HN 1.884 nan 8.310 nan 0.000 0.468 46 F N -1.065 118.790 119.950 -0.158 0.000 2.641 46 F HA 0.678 5.204 4.527 -0.002 0.000 0.308 46 F C -1.308 174.377 175.800 -0.191 0.000 1.105 46 F CA -1.030 56.882 58.000 -0.147 0.000 0.964 46 F CB 0.615 39.532 39.000 -0.138 0.000 1.294 46 F HN 0.404 nan 8.300 nan 0.000 0.442 47 D N 2.627 123.009 120.400 -0.030 0.000 2.345 47 D HA 0.261 4.900 4.640 -0.001 0.000 0.247 47 D C 0.014 176.168 176.300 -0.243 0.000 1.108 47 D CA 0.115 54.035 54.000 -0.133 0.000 0.894 47 D CB 2.005 42.782 40.800 -0.039 0.000 1.203 47 D HN 0.634 nan 8.370 nan 0.000 0.430 48 L N 2.451 123.478 121.223 -0.327 0.000 2.536 48 L HA 0.103 4.442 4.340 -0.001 0.000 0.242 48 L C 0.371 177.160 176.870 -0.134 0.000 1.280 48 L CA -0.160 54.415 54.840 -0.441 0.000 1.221 48 L CB -0.451 41.425 42.059 -0.306 0.000 1.449 48 L HN 0.113 nan 8.230 nan 0.000 0.405 49 T N 2.566 117.119 114.554 -0.002 0.000 2.799 49 T HA 0.183 4.533 4.350 -0.001 0.000 0.296 49 T C -2.066 172.764 174.700 0.216 0.000 0.947 49 T CA -0.849 61.332 62.100 0.136 0.000 1.141 49 T CB 0.463 69.432 68.868 0.169 0.000 0.891 49 T HN 0.205 nan 8.240 nan 0.000 0.533 50 P HA 0.363 nan 4.420 nan 0.000 0.278 50 P C -0.644 176.745 177.300 0.148 0.000 1.258 50 P CA -0.541 62.644 63.100 0.141 0.000 0.811 50 P CB 0.855 32.624 31.700 0.114 0.000 1.063 51 D N -0.652 119.844 120.400 0.160 0.000 2.217 51 D HA 0.140 4.779 4.640 -0.001 0.000 0.248 51 D C 0.631 177.003 176.300 0.121 0.000 1.008 51 D CA -0.321 53.800 54.000 0.201 0.000 0.914 51 D CB 0.751 41.767 40.800 0.360 0.000 1.182 51 D HN 0.093 nan 8.370 nan 0.000 0.451 52 D N 0.641 121.089 120.400 0.079 0.000 2.219 52 D HA -0.056 4.584 4.640 -0.001 0.000 0.205 52 D C 1.140 177.416 176.300 -0.040 0.000 0.970 52 D CA 1.167 55.181 54.000 0.023 0.000 0.851 52 D CB 0.336 41.141 40.800 0.008 0.000 0.943 52 D HN 0.390 nan 8.370 nan 0.000 0.488 53 T N -1.170 113.311 114.554 -0.121 0.000 3.111 53 T HA 0.089 4.438 4.350 -0.001 0.000 0.236 53 T C 0.228 174.735 174.700 -0.321 0.000 0.984 53 T CA 0.241 62.125 62.100 -0.360 0.000 1.195 53 T CB 0.181 68.581 68.868 -0.781 0.000 0.929 53 T HN -0.057 nan 8.240 nan 0.000 0.431 54 Y N 1.114 121.482 120.300 0.114 0.000 2.534 54 Y HA 0.530 5.079 4.550 -0.001 0.000 0.329 54 Y C -2.597 173.352 175.900 0.081 0.000 1.154 54 Y CA -3.179 54.989 58.100 0.113 0.000 1.192 54 Y CB 0.226 38.772 38.460 0.143 0.000 1.275 54 Y HN -0.047 nan 8.280 nan 0.000 0.491 55 P HA 0.238 nan 4.420 nan 0.000 0.277 55 P C -1.187 176.052 177.300 -0.102 0.000 1.240 55 P CA -0.327 62.731 63.100 -0.070 0.000 0.798 55 P CB 1.022 32.550 31.700 -0.286 0.000 0.979 56 V N 2.311 122.101 119.914 -0.208 0.000 2.448 56 V HA 0.272 4.391 4.120 -0.001 0.000 0.295 56 V C 0.189 176.071 176.094 -0.352 0.000 1.025 56 V CA -0.552 61.540 62.300 -0.348 0.000 0.859 56 V CB 1.402 32.971 31.823 -0.422 0.000 0.988 56 V HN 0.465 nan 8.190 nan 0.000 0.431 57 E N 3.542 123.507 120.200 -0.392 0.000 2.174 57 E HA 0.489 4.838 4.350 -0.001 0.000 0.282 57 E C -1.431 174.935 176.600 -0.391 0.000 0.992 57 E CA -0.270 55.973 56.400 -0.261 0.000 0.803 57 E CB 1.478 31.085 29.700 -0.155 0.000 1.090 57 E HN 0.604 nan 8.360 nan 0.000 0.396 61 Y N 4.966 125.419 120.300 0.256 0.000 2.377 61 Y HA 0.737 5.286 4.550 -0.002 0.000 0.339 61 Y C -0.502 175.427 175.900 0.048 0.000 1.011 61 Y CA -0.943 57.212 58.100 0.092 0.000 1.093 61 Y CB 1.927 40.374 38.460 -0.021 0.000 1.201 61 Y HN 0.521 nan 8.280 nan 0.000 0.455 62 L N 5.670 126.844 121.223 -0.082 0.000 2.294 62 L HA 0.509 4.848 4.340 -0.001 0.000 0.283 62 L C -0.727 175.822 176.870 -0.535 0.000 1.015 62 L CA -0.215 54.307 54.840 -0.531 0.000 0.831 62 L CB -0.142 41.527 42.059 -0.650 0.000 1.217 62 L HN 0.871 nan 8.230 nan 0.000 0.420 66 V N 1.635 121.499 119.914 -0.083 0.000 2.759 66 V HA -0.107 4.012 4.120 -0.001 0.000 0.256 66 V C 1.785 177.861 176.094 -0.031 0.000 1.080 66 V CA 1.452 63.709 62.300 -0.072 0.000 1.101 66 V CB -0.354 31.434 31.823 -0.059 0.000 0.698 66 V HN 0.622 nan 8.190 nan 0.000 0.477 67 Q N 1.077 120.863 119.800 -0.024 0.000 2.165 67 Q HA -0.041 4.298 4.340 -0.001 0.000 0.197 67 Q C 2.440 178.441 176.000 0.002 0.000 0.952 67 Q CA 1.778 57.577 55.803 -0.006 0.000 0.848 67 Q CB -0.039 28.695 28.738 -0.008 0.000 0.931 67 Q HN 0.875 nan 8.270 nan 0.000 0.470 68 T N -2.367 112.183 114.554 -0.007 0.000 3.067 68 T HA 0.111 4.460 4.350 -0.001 0.000 0.257 68 T C 0.682 175.388 174.700 0.011 0.000 1.105 68 T CA 0.250 62.352 62.100 0.003 0.000 1.104 68 T CB 0.128 68.995 68.868 -0.002 0.000 0.925 68 T HN 0.185 nan 8.240 nan 0.000 0.498 69 K N 0.132 120.523 120.400 -0.015 0.000 3.472 69 K HA -0.173 4.147 4.320 -0.001 0.000 0.315 69 K C 0.190 176.743 176.600 -0.077 0.000 1.320 69 K CA 0.830 57.093 56.287 -0.040 0.000 0.962 69 K CB -1.346 31.239 32.500 0.142 0.000 1.251 69 K HN 0.548 nan 8.250 nan 0.000 0.443 70 K N 2.078 122.441 120.400 -0.063 0.000 2.412 70 K HA 0.146 4.465 4.320 -0.001 0.000 0.284 70 K C -0.367 176.140 176.600 -0.155 0.000 1.046 70 K CA -0.048 56.197 56.287 -0.070 0.000 0.999 70 K CB 0.664 33.143 32.500 -0.036 0.000 0.941 70 K HN -0.046 nan 8.250 nan 0.000 0.474 71 V N 3.773 123.570 119.914 -0.196 0.000 2.394 71 V HA 0.263 4.382 4.120 -0.001 0.000 0.282 71 V C -0.290 175.572 176.094 -0.387 0.000 1.031 71 V CA -0.529 61.571 62.300 -0.333 0.000 0.881 71 V CB 1.418 33.034 31.823 -0.345 0.000 0.982 71 V HN 0.805 nan 8.190 nan 0.000 0.451 72 S N 2.565 117.926 115.700 -0.565 0.000 2.632 72 S HA 0.673 5.143 4.470 -0.001 0.000 0.289 72 S C -1.355 172.744 174.600 -0.835 0.000 1.115 72 S CA -0.706 57.166 58.200 -0.546 0.000 0.889 72 S CB 1.642 64.693 63.200 -0.248 0.000 1.116 72 S HN 0.639 nan 8.310 nan 0.000 0.486 73 W N 1.023 122.174 121.300 -0.249 0.000 2.496 73 W HA 0.671 5.330 4.660 -0.002 0.000 0.327 73 W C 0.162 176.717 176.519 0.061 0.000 1.086 73 W CA -0.300 56.970 57.345 -0.127 0.000 1.222 73 W CB 1.433 30.879 29.460 -0.023 0.000 1.304 73 W HN 0.414 nan 8.180 nan 0.000 0.547 74 S N 2.430 118.417 115.700 0.479 0.000 2.536 74 S HA 0.634 5.104 4.470 -0.001 0.000 0.287 74 S C -1.772 173.008 174.600 0.300 0.000 1.101 74 S CA -0.685 57.796 58.200 0.469 0.000 0.950 74 S CB 1.471 65.073 63.200 0.670 0.000 1.056 74 S HN 0.359 nan 8.310 nan 0.000 0.481 75 L N 2.629 123.938 121.223 0.143 0.000 2.356 75 L HA 0.717 5.056 4.340 -0.001 0.000 0.277 75 L C -0.892 175.979 176.870 0.001 0.000 0.996 75 L CA -0.284 54.507 54.840 -0.080 0.000 0.822 75 L CB 1.295 43.189 42.059 -0.274 0.000 1.256 75 L HN 0.821 nan 8.230 nan 0.000 0.413 76 c N 5.523 124.098 118.600 -0.042 0.000 2.329 76 c HA 0.589 5.158 4.570 -0.001 0.000 0.329 76 c C -0.367 173.645 174.090 -0.130 0.000 1.275 76 c CA -0.683 55.659 56.329 0.022 0.000 1.726 76 c CB 0.460 43.099 42.510 0.215 0.000 2.291 76 c HN 0.922 nan 8.230 nan 0.000 0.514 77 K N 3.949 124.242 120.400 -0.177 0.000 2.292 77 K HA 0.742 5.062 4.320 -0.001 0.000 0.257 77 K C -0.984 175.413 176.600 -0.338 0.000 0.940 77 K CA -0.202 55.844 56.287 -0.401 0.000 0.811 77 K CB 1.592 33.826 32.500 -0.443 0.000 1.120 77 K HN 0.857 nan 8.250 nan 0.000 0.428 78 A N 3.967 126.536 122.820 -0.420 0.000 2.393 78 A HA 0.483 4.802 4.320 -0.001 0.000 0.306 78 A C -1.753 175.609 177.584 -0.371 0.000 1.050 78 A CA -0.651 51.226 52.037 -0.265 0.000 0.724 78 A CB 0.556 19.482 19.000 -0.123 0.000 1.248 78 A HN 0.692 nan 8.150 nan 0.000 0.424 79 Y N 2.015 122.215 120.300 -0.166 0.000 2.383 79 Y HA 0.318 4.868 4.550 -0.001 0.000 0.344 79 Y C 0.509 176.291 175.900 -0.197 0.000 0.986 79 Y CA -0.216 57.786 58.100 -0.163 0.000 1.175 79 Y CB 1.127 39.474 38.460 -0.188 0.000 1.152 79 Y HN 0.515 nan 8.280 nan 0.000 0.511 80 L N 5.289 126.507 121.223 -0.008 0.000 2.451 80 L HA 0.012 4.351 4.340 -0.001 0.000 0.272 80 L C 0.110 176.961 176.870 -0.031 0.000 1.258 80 L CA 0.215 55.050 54.840 -0.008 0.000 1.132 80 L CB -0.257 41.813 42.059 0.017 0.000 1.361 80 L HN 0.779 nan 8.230 nan 0.000 0.438 81 D N -0.449 119.834 120.400 -0.196 0.000 2.469 81 D HA 0.114 4.753 4.640 -0.001 0.000 0.213 81 D C 1.245 177.494 176.300 -0.086 0.000 1.135 81 D CA 0.514 54.350 54.000 -0.274 0.000 0.834 81 D CB 0.815 41.160 40.800 -0.759 0.000 1.009 81 D HN 0.413 nan 8.370 nan 0.000 0.507 82 G N 0.677 109.452 108.800 -0.041 0.000 2.176 82 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.232 82 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.232 82 G C 0.778 175.680 174.900 0.003 0.000 0.986 82 G CA 0.252 45.353 45.100 0.002 0.000 0.643 82 G HN 0.393 nan 8.290 nan 0.000 0.522 83 E N -0.284 119.899 120.200 -0.029 0.000 2.489 83 E HA 0.454 4.803 4.350 -0.001 0.000 0.204 83 E C 1.047 177.632 176.600 -0.026 0.000 1.006 83 E CA 0.596 56.980 56.400 -0.026 0.000 0.936 83 E CB 0.730 30.393 29.700 -0.061 0.000 1.002 83 E HN 0.712 nan 8.360 nan 0.000 0.488 84 G N 0.128 108.920 108.800 -0.012 0.000 2.718 84 G HA2 0.472 4.432 3.960 -0.001 0.000 0.295 84 G HA3 0.472 4.432 3.960 -0.001 0.000 0.295 84 G C -1.737 173.186 174.900 0.038 0.000 1.421 84 G CA -0.781 44.287 45.100 -0.054 0.000 0.902 84 G HN 0.100 nan 8.290 nan 0.000 0.501 85 Y N -1.746 118.542 120.300 -0.019 0.000 2.588 85 Y HA 0.733 5.282 4.550 -0.001 0.000 0.343 85 Y C -0.419 175.485 175.900 0.007 0.000 1.065 85 Y CA -1.855 56.238 58.100 -0.012 0.000 1.038 85 Y CB 0.803 39.259 38.460 -0.006 0.000 1.297 85 Y HN 0.563 nan 8.280 nan 0.000 0.467 86 c N 2.396 121.122 118.600 0.211 0.000 2.452 86 c HA 0.633 5.202 4.570 -0.001 0.000 0.379 86 c C -0.585 173.714 174.090 0.347 0.000 1.275 86 c CA 0.356 56.806 56.329 0.202 0.000 2.056 86 c CB -0.115 42.494 42.510 0.166 0.000 2.506 86 c HN 0.815 nan 8.230 nan 0.000 0.560 87 D N 0.710 121.288 120.400 0.297 0.000 2.931 87 D HA 0.208 4.847 4.640 -0.001 0.000 0.215 87 D C -1.269 175.062 176.300 0.052 0.000 1.297 87 D CA -0.438 53.716 54.000 0.257 0.000 0.892 87 D CB 0.662 41.636 40.800 0.291 0.000 1.642 87 D HN 0.496 nan 8.370 nan 0.000 0.560 88 Y N 2.908 123.031 120.300 -0.296 0.000 2.465 88 Y HA 0.197 4.747 4.550 -0.000 0.000 0.331 88 Y C 1.233 176.947 175.900 -0.310 0.000 1.102 88 Y CA 0.832 58.539 58.100 -0.655 0.000 1.358 88 Y CB 0.998 38.819 38.460 -1.064 0.000 1.213 88 Y HN 0.502 nan 8.280 nan 0.000 0.525 89 Q N 3.434 122.644 119.800 -0.984 0.000 2.342 89 Q HA 0.309 4.648 4.340 -0.001 0.000 0.261 89 Q C 1.021 176.578 176.000 -0.739 0.000 0.841 89 Q CA 0.114 55.526 55.803 -0.652 0.000 0.969 89 Q CB 0.125 28.644 28.738 -0.365 0.000 1.136 89 Q HN 0.763 nan 8.270 nan 0.000 0.528 90 G N 1.720 109.873 108.800 -1.079 0.000 2.771 90 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.242 90 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.242 90 G C 0.258 174.921 174.900 -0.394 0.000 1.233 90 G CA 0.285 44.984 45.100 -0.667 0.000 0.858 90 G HN 0.288 nan 8.290 nan 0.000 0.591 91 N N -0.350 118.217 118.700 -0.222 0.000 2.188 91 N HA -0.105 4.634 4.740 -0.001 0.000 0.184 91 N C 1.042 176.508 175.510 -0.074 0.000 1.018 91 N CA 1.031 54.005 53.050 -0.126 0.000 0.858 91 N CB -0.067 38.363 38.487 -0.095 0.000 0.989 91 N HN 0.687 nan 8.380 nan 0.000 0.426 92 E N 0.667 120.838 120.200 -0.048 0.000 2.398 92 E HA -0.037 4.312 4.350 -0.001 0.000 0.263 92 E C -0.137 176.475 176.600 0.020 0.000 1.046 92 E CA -0.336 56.062 56.400 -0.002 0.000 0.908 92 E CB 0.688 30.418 29.700 0.049 0.000 0.963 92 E HN 0.201 nan 8.360 nan 0.000 0.431 93 R N 2.713 123.170 120.500 -0.071 0.000 2.421 93 R HA 0.009 4.348 4.340 -0.001 0.000 0.305 93 R C -0.574 175.577 176.300 -0.248 0.000 1.039 93 R CA -0.357 55.652 56.100 -0.151 0.000 1.003 93 R CB 0.125 30.293 30.300 -0.221 0.000 0.959 93 R HN 0.311 nan 8.270 nan 0.000 0.427 94 L N 6.782 127.833 121.223 -0.287 0.000 2.360 94 L HA 0.227 4.566 4.340 -0.001 0.000 0.276 94 L C -0.356 176.194 176.870 -0.534 0.000 1.121 94 L CA 0.092 54.620 54.840 -0.520 0.000 0.845 94 L CB 0.565 42.240 42.059 -0.641 0.000 1.143 94 L HN 0.535 nan 8.230 nan 0.000 0.452 98 P HA 0.075 nan 4.420 nan 0.000 0.231 98 P C 0.041 177.628 177.300 0.477 0.000 1.168 98 P CA 0.651 64.073 63.100 0.538 0.000 0.779 98 P CB 1.250 33.250 31.700 0.500 0.000 0.844 99 V N -0.299 119.841 119.914 0.375 0.000 2.577 99 V HA 0.476 4.595 4.120 -0.001 0.000 0.303 99 V C -0.421 175.825 176.094 0.253 0.000 1.042 99 V CA -0.525 61.948 62.300 0.288 0.000 0.872 99 V CB 1.962 33.940 31.823 0.258 0.000 0.998 99 V HN -0.037 nan 8.190 nan 0.000 0.423 100 S N 4.028 119.869 115.700 0.236 0.000 2.775 100 S HA 0.748 5.218 4.470 -0.001 0.000 0.277 100 S C -1.263 173.421 174.600 0.140 0.000 1.156 100 S CA -0.328 57.980 58.200 0.180 0.000 1.081 100 S CB 1.096 64.418 63.200 0.204 0.000 1.054 100 S HN 0.518 nan 8.310 nan 0.000 0.482 101 V N 4.039 124.041 119.914 0.148 0.000 2.709 101 V HA 0.566 4.685 4.120 -0.001 0.000 0.308 101 V C -0.114 176.046 176.094 0.108 0.000 1.062 101 V CA -0.723 61.652 62.300 0.125 0.000 0.901 101 V CB 2.283 34.182 31.823 0.127 0.000 1.003 101 V HN 0.790 nan 8.190 nan 0.000 0.425 102 T N 3.887 118.455 114.554 0.024 0.000 2.749 102 T HA 0.534 4.883 4.350 -0.001 0.000 0.287 102 T C -0.296 174.299 174.700 -0.174 0.000 0.970 102 T CA -0.315 61.705 62.100 -0.134 0.000 0.980 102 T CB 1.283 69.996 68.868 -0.258 0.000 0.924 102 T HN 0.383 nan 8.240 nan 0.000 0.456 103 V N 4.966 124.792 119.914 -0.147 0.000 2.347 103 V HA 0.453 4.572 4.120 -0.001 0.000 0.280 103 V C -0.378 175.621 176.094 -0.159 0.000 1.021 103 V CA -0.902 61.374 62.300 -0.039 0.000 0.847 103 V CB 0.261 32.169 31.823 0.143 0.000 0.990 103 V HN 0.739 nan 8.190 nan 0.000 0.444 104 F N 5.649 125.646 119.950 0.077 0.000 2.371 104 F HA 0.375 4.902 4.527 -0.001 0.000 0.329 104 F C -0.975 174.864 175.800 0.064 0.000 1.107 104 F CA -1.918 56.122 58.000 0.067 0.000 1.137 104 F CB 0.625 39.654 39.000 0.050 0.000 1.214 104 F HN 0.334 nan 8.300 nan 0.000 0.536 105 P HA -0.241 nan 4.420 nan 0.000 0.218 105 P C 0.877 178.249 177.300 0.120 0.000 1.152 105 P CA 1.708 64.896 63.100 0.146 0.000 0.857 105 P CB -0.037 31.730 31.700 0.113 0.000 0.787 106 N N -1.586 117.191 118.700 0.128 0.000 2.461 106 N HA 0.041 4.780 4.740 -0.001 0.000 0.188 106 N C 1.208 176.768 175.510 0.084 0.000 1.134 106 N CA 1.039 54.139 53.050 0.084 0.000 0.878 106 N CB -0.790 37.730 38.487 0.054 0.000 0.972 106 N HN 0.237 nan 8.380 nan 0.000 0.456 107 G N -1.207 107.663 108.800 0.116 0.000 2.179 107 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.220 107 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.220 107 G C -0.061 174.907 174.900 0.114 0.000 0.990 107 G CA 0.166 45.324 45.100 0.096 0.000 0.646 107 G HN 0.437 nan 8.290 nan 0.000 0.517 108 T N 2.011 116.662 114.554 0.161 0.000 2.867 108 T HA 0.460 4.810 4.350 -0.001 0.000 0.297 108 T C 0.591 175.458 174.700 0.278 0.000 0.989 108 T CA 0.332 62.539 62.100 0.178 0.000 1.159 108 T CB 0.696 69.637 68.868 0.121 0.000 0.928 108 T HN 0.443 nan 8.240 nan 0.000 0.538 109 R N 2.342 122.948 120.500 0.177 0.000 2.387 109 R HA 0.526 4.865 4.340 -0.001 0.000 0.314 109 R C -0.483 175.911 176.300 0.158 0.000 0.958 109 R CA -0.801 55.390 56.100 0.151 0.000 0.846 109 R CB 1.319 31.657 30.300 0.062 0.000 1.147 109 R HN 0.475 nan 8.270 nan 0.000 0.447 110 E N 1.450 121.761 120.200 0.186 0.000 2.241 110 E HA 0.627 4.976 4.350 -0.001 0.000 0.263 110 E C -0.793 175.865 176.600 0.097 0.000 0.882 110 E CA -0.413 56.081 56.400 0.158 0.000 0.769 110 E CB 1.728 31.589 29.700 0.267 0.000 1.185 110 E HN 0.745 nan 8.360 nan 0.000 0.415 111 G N 1.741 110.573 108.800 0.054 0.000 2.356 111 G HA2 0.446 4.405 3.960 -0.001 0.000 0.281 111 G HA3 0.446 4.405 3.960 -0.001 0.000 0.281 111 G C -1.198 173.687 174.900 -0.026 0.000 1.246 111 G CA -0.302 44.819 45.100 0.035 0.000 0.889 111 G HN 0.493 nan 8.290 nan 0.000 0.486 112 T N 0.258 114.783 114.554 -0.048 0.000 2.933 112 T HA 0.601 4.951 4.350 -0.001 0.000 0.305 112 T C -0.868 173.710 174.700 -0.203 0.000 1.092 112 T CA -0.255 61.715 62.100 -0.217 0.000 1.008 112 T CB 1.776 70.363 68.868 -0.468 0.000 1.102 112 T HN 0.526 nan 8.240 nan 0.000 0.469 113 I N 2.781 123.193 120.570 -0.262 0.000 2.355 113 I HA 0.405 4.574 4.170 -0.001 0.000 0.288 113 I C -0.959 175.007 176.117 -0.252 0.000 0.999 113 I CA -0.692 60.532 61.300 -0.126 0.000 1.163 113 I CB 0.854 38.811 38.000 -0.071 0.000 1.316 113 I HN 0.543 nan 8.210 nan 0.000 0.454 114 F N 7.041 126.978 119.950 -0.020 0.000 2.404 114 F HA 0.389 4.915 4.527 -0.003 0.000 0.358 114 F C 0.011 175.652 175.800 -0.264 0.000 1.120 114 F CA -0.378 57.510 58.000 -0.186 0.000 1.144 114 F CB 0.713 39.621 39.000 -0.152 0.000 1.133 114 F HN 0.173 nan 8.300 nan 0.000 0.495 115 L N 5.507 126.623 121.223 -0.179 0.000 2.277 115 L HA 0.361 4.701 4.340 -0.001 0.000 0.284 115 L C -0.912 175.875 176.870 -0.139 0.000 1.028 115 L CA -0.845 53.946 54.840 -0.080 0.000 0.835 115 L CB 0.420 42.468 42.059 -0.019 0.000 1.215 115 L HN 0.491 nan 8.230 nan 0.000 0.425 116 Y N 1.854 122.290 120.300 0.227 0.000 2.319 116 Y HA 0.336 4.884 4.550 -0.003 0.000 0.328 116 Y C 0.503 176.525 175.900 0.203 0.000 1.133 116 Y CA -0.125 58.113 58.100 0.230 0.000 1.265 116 Y CB 0.999 39.623 38.460 0.273 0.000 1.218 116 Y HN 0.518 nan 8.280 nan 0.000 0.508 117 E N 1.390 121.731 120.200 0.235 0.000 2.320 117 E HA 0.342 4.691 4.350 -0.001 0.000 0.264 117 E C -1.157 175.250 176.600 -0.321 0.000 0.923 117 E CA -1.419 54.969 56.400 -0.020 0.000 0.796 117 E CB 1.521 31.206 29.700 -0.025 0.000 1.262 117 E HN 0.405 nan 8.360 nan 0.000 0.428 118 K N 1.446 121.381 120.400 -0.775 0.000 2.382 118 K HA 0.048 4.368 4.320 -0.001 0.000 0.275 118 K C -0.379 176.018 176.600 -0.337 0.000 1.009 118 K CA 0.396 56.135 56.287 -0.914 0.000 0.970 118 K CB 0.582 32.541 32.500 -0.903 0.000 0.934 118 K HN 0.335 nan 8.250 nan 0.000 0.479 119 E N 2.550 122.630 120.200 -0.200 0.000 2.421 119 E HA 0.060 4.409 4.350 -0.001 0.000 0.253 119 E C -0.494 176.061 176.600 -0.074 0.000 1.277 119 E CA -0.159 56.193 56.400 -0.080 0.000 0.968 119 E CB 0.360 30.048 29.700 -0.021 0.000 1.040 119 E HN 0.766 nan 8.360 nan 0.000 0.512 127 P HA 0.310 nan 4.420 nan 0.000 0.263 127 P C -2.559 174.740 177.300 -0.003 0.000 1.195 127 P CA -0.332 62.766 63.100 -0.004 0.000 0.762 127 P CB 0.783 32.480 31.700 -0.003 0.000 0.799 128 P HA 0.168 nan 4.420 nan 0.000 0.286 128 P C -0.575 176.723 177.300 -0.002 0.000 1.261 128 P CA -0.488 62.611 63.100 -0.003 0.000 0.821 128 P CB 0.604 32.301 31.700 -0.004 0.000 1.013 129 V N 2.658 122.571 119.914 -0.002 0.000 2.953 129 V HA -0.143 3.977 4.120 -0.001 0.000 0.304 129 V C 1.081 177.173 176.094 -0.002 0.000 1.138 129 V CA 0.258 62.558 62.300 -0.001 0.000 1.266 129 V CB -0.234 31.588 31.823 -0.001 0.000 0.923 129 V HN 0.470 nan 8.190 nan 0.000 0.505 130 I N 4.462 125.031 120.570 -0.002 0.000 2.337 130 I HA 0.234 4.403 4.170 -0.001 0.000 0.291 130 I C 0.157 176.273 176.117 -0.002 0.000 1.046 130 I CA 0.447 61.746 61.300 -0.002 0.000 1.324 130 I CB 1.141 39.140 38.000 -0.002 0.000 1.409 130 I HN 0.378 nan 8.210 nan 0.000 0.494 131 V N 8.378 128.290 119.914 -0.002 0.000 2.276 131 V HA 0.582 4.701 4.120 -0.001 0.000 0.249 131 V C 0.379 176.471 176.094 -0.002 0.000 1.160 131 V CA 0.893 63.192 62.300 -0.002 0.000 1.042 131 V CB -0.605 31.217 31.823 -0.003 0.000 1.224 131 V HN 0.935 nan 8.190 nan 0.000 0.496 132 E N 0.000 120.199 120.200 -0.002 0.000 2.725 132 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 132 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 132 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440