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 3do4_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE AEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.966 174.990 -0.040 0.000 1.270 10 C CA 0.000 59.025 59.018 0.012 0.000 1.963 10 C CB 0.000 27.805 27.740 0.108 0.000 2.134 11 P HA 0.137 nan 4.420 nan 0.000 0.241 11 P C -0.006 177.092 177.300 -0.336 0.000 1.191 11 P CA 0.484 63.475 63.100 -0.182 0.000 0.771 11 P CB 0.423 32.000 31.700 -0.204 0.000 0.929 12 L N -0.081 120.939 121.223 -0.339 0.000 2.529 12 L HA 0.464 4.792 4.340 -0.020 0.000 0.260 12 L C -0.999 175.778 176.870 -0.155 0.000 0.997 12 L CA -0.530 54.138 54.840 -0.286 0.000 0.885 12 L CB 1.539 43.287 42.059 -0.519 0.000 1.185 12 L HN -0.222 nan 8.230 nan 0.000 0.442 13 M N 4.375 123.904 119.600 -0.118 0.000 2.404 13 M HA 0.602 5.071 4.480 -0.020 0.000 0.338 13 M C -1.552 174.659 176.300 -0.148 0.000 1.150 13 M CA -0.654 54.545 55.300 -0.169 0.000 1.016 13 M CB 2.037 34.513 32.600 -0.207 0.000 1.672 13 M HN 0.335 nan 8.290 nan 0.000 0.448 14 V N 5.013 124.824 119.914 -0.172 0.000 2.444 14 V HA 0.445 4.553 4.120 -0.020 0.000 0.294 14 V C -0.444 175.559 176.094 -0.152 0.000 1.022 14 V CA -0.755 61.465 62.300 -0.133 0.000 0.850 14 V CB 1.895 33.657 31.823 -0.102 0.000 0.992 14 V HN 0.797 nan 8.190 nan 0.000 0.426 15 K N 4.244 124.569 120.400 -0.125 0.000 2.270 15 K HA 0.826 5.134 4.320 -0.020 0.000 0.255 15 K C -1.715 174.823 176.600 -0.103 0.000 0.936 15 K CA -0.498 55.718 56.287 -0.117 0.000 0.809 15 K CB 2.171 34.611 32.500 -0.101 0.000 1.131 15 K HN 0.449 nan 8.250 nan 0.000 0.427 16 V N 5.493 125.335 119.914 -0.120 0.000 2.531 16 V HA 0.461 4.569 4.120 -0.020 0.000 0.301 16 V C -0.582 175.433 176.094 -0.132 0.000 1.034 16 V CA -0.886 61.329 62.300 -0.142 0.000 0.865 16 V CB 1.477 33.171 31.823 -0.215 0.000 0.995 16 V HN 0.716 nan 8.190 nan 0.000 0.424 17 L N 3.101 124.272 121.223 -0.087 0.000 2.341 17 L HA 0.665 4.994 4.340 -0.020 0.000 0.267 17 L C -0.829 176.034 176.870 -0.013 0.000 1.009 17 L CA -0.600 54.213 54.840 -0.045 0.000 0.819 17 L CB 2.333 44.392 42.059 0.001 0.000 1.323 17 L HN 0.581 nan 8.230 nan 0.000 0.425 18 D N 1.185 121.607 120.400 0.036 0.000 2.349 18 D HA 0.362 4.990 4.640 -0.020 0.000 0.232 18 D C 0.357 176.788 176.300 0.217 0.000 1.071 18 D CA -0.371 53.730 54.000 0.169 0.000 0.832 18 D CB 2.244 43.151 40.800 0.180 0.000 1.086 18 D HN 0.604 nan 8.370 nan 0.000 0.504 19 A N 3.349 126.328 122.820 0.264 0.000 2.167 19 A HA 0.039 4.347 4.320 -0.020 0.000 0.214 19 A C 1.900 179.596 177.584 0.186 0.000 1.151 19 A CA 0.405 52.555 52.037 0.188 0.000 0.735 19 A CB 0.101 19.198 19.000 0.162 0.000 0.802 19 A HN 0.485 nan 8.150 nan 0.000 0.467 20 V N -0.700 119.377 119.914 0.272 0.000 2.446 20 V HA -0.087 4.021 4.120 -0.020 0.000 0.244 20 V C 2.399 178.597 176.094 0.173 0.000 1.039 20 V CA 1.930 64.361 62.300 0.218 0.000 1.045 20 V CB -0.495 31.509 31.823 0.302 0.000 0.681 20 V HN 0.486 nan 8.190 nan 0.000 0.459 21 R N -0.250 120.365 120.500 0.191 0.000 2.308 21 R HA 0.339 4.667 4.340 -0.020 0.000 0.202 21 R C 1.303 177.665 176.300 0.104 0.000 0.898 21 R CA 0.662 56.844 56.100 0.137 0.000 1.046 21 R CB 0.477 30.863 30.300 0.143 0.000 1.026 21 R HN 0.501 nan 8.270 nan 0.000 0.512 22 G N 1.266 110.131 108.800 0.108 0.000 2.314 22 G HA2 -0.279 3.669 3.960 -0.020 0.000 0.292 22 G HA3 -0.279 3.669 3.960 -0.020 0.000 0.292 22 G C -0.220 174.719 174.900 0.064 0.000 1.059 22 G CA 0.543 45.690 45.100 0.079 0.000 0.982 22 G HN 0.438 nan 8.290 nan 0.000 0.505 23 S N -1.831 113.911 115.700 0.070 0.000 2.671 23 S HA 0.870 5.328 4.470 -0.020 0.000 0.277 23 S C -3.125 171.492 174.600 0.028 0.000 1.165 23 S CA -1.519 56.710 58.200 0.048 0.000 0.822 23 S CB 2.665 65.900 63.200 0.059 0.000 1.150 23 S HN 0.079 nan 8.310 nan 0.000 0.479 24 P HA 0.360 nan 4.420 nan 0.000 0.268 24 P C -1.082 176.181 177.300 -0.061 0.000 1.208 24 P CA -0.057 63.023 63.100 -0.033 0.000 0.777 24 P CB 0.268 31.952 31.700 -0.027 0.000 0.875 25 A N 3.472 126.184 122.820 -0.180 0.000 2.252 25 A HA 0.477 4.785 4.320 -0.020 0.000 0.309 25 A C -0.169 177.263 177.584 -0.254 0.000 1.285 25 A CA -0.433 51.364 52.037 -0.399 0.000 0.900 25 A CB -0.503 17.955 19.000 -0.904 0.000 1.157 25 A HN 0.460 nan 8.150 nan 0.000 0.536 26 I N 1.870 122.411 120.570 -0.049 0.000 2.437 26 I HA 0.252 4.410 4.170 -0.020 0.000 0.298 26 I C 0.497 176.633 176.117 0.033 0.000 0.984 26 I CA -0.376 60.922 61.300 -0.004 0.000 1.214 26 I CB 1.376 39.395 38.000 0.033 0.000 1.365 26 I HN 0.885 nan 8.210 nan 0.000 0.469 27 N N 2.317 121.010 118.700 -0.011 0.000 2.747 27 N HA -0.149 4.579 4.740 -0.020 0.000 0.249 27 N C -0.749 174.758 175.510 -0.005 0.000 1.107 27 N CA 0.285 53.333 53.050 -0.003 0.000 0.707 27 N CB -0.696 37.805 38.487 0.024 0.000 1.054 27 N HN 0.233 nan 8.380 nan 0.000 0.555 28 V N 0.633 120.500 119.914 -0.077 0.000 2.508 28 V HA 0.477 4.585 4.120 -0.020 0.000 0.281 28 V C 1.054 177.092 176.094 -0.092 0.000 1.041 28 V CA -0.122 62.113 62.300 -0.107 0.000 1.016 28 V CB 1.045 32.702 31.823 -0.277 0.000 0.984 28 V HN 0.358 nan 8.190 nan 0.000 0.478 29 A N 5.840 128.626 122.820 -0.056 0.000 2.440 29 A HA 0.571 4.879 4.320 -0.020 0.000 0.251 29 A C -0.304 177.201 177.584 -0.132 0.000 1.089 29 A CA -0.129 51.847 52.037 -0.102 0.000 0.779 29 A CB 0.294 19.274 19.000 -0.033 0.000 1.022 29 A HN 0.712 nan 8.150 nan 0.000 0.492 30 V N 4.297 124.065 119.914 -0.243 0.000 2.656 30 V HA 0.420 4.528 4.120 -0.020 0.000 0.307 30 V C -0.652 175.219 176.094 -0.372 0.000 1.051 30 V CA -0.643 61.537 62.300 -0.199 0.000 0.893 30 V CB 1.820 33.561 31.823 -0.136 0.000 0.999 30 V HN 0.937 nan 8.190 nan 0.000 0.426 31 H N 2.711 121.756 119.070 -0.042 0.000 2.658 31 H HA 0.554 5.099 4.556 -0.019 0.000 0.337 31 H C -0.998 174.228 175.328 -0.170 0.000 1.009 31 H CA -0.337 55.626 56.048 -0.141 0.000 1.231 31 H CB 2.285 32.009 29.762 -0.062 0.000 1.508 31 H HN 0.423 nan 8.280 nan 0.000 0.517 32 V N 4.749 124.575 119.914 -0.147 0.000 2.532 32 V HA 0.392 4.500 4.120 -0.020 0.000 0.295 32 V C -0.307 175.632 176.094 -0.259 0.000 1.041 32 V CA -0.496 61.789 62.300 -0.025 0.000 0.926 32 V CB 0.952 32.866 31.823 0.152 0.000 0.992 32 V HN 0.433 nan 8.190 nan 0.000 0.457 33 F N 2.231 122.286 119.950 0.174 0.000 2.603 33 F HA 0.745 5.260 4.527 -0.021 0.000 0.317 33 F C 0.069 176.004 175.800 0.225 0.000 1.066 33 F CA -0.870 57.281 58.000 0.252 0.000 0.941 33 F CB 1.960 41.101 39.000 0.234 0.000 1.291 33 F HN 0.335 nan 8.300 nan 0.000 0.472 34 R N 1.481 122.200 120.500 0.364 0.000 2.670 34 R HA 0.432 4.760 4.340 -0.020 0.000 0.289 34 R C -1.041 175.232 176.300 -0.044 0.000 0.965 34 R CA -0.884 55.154 56.100 -0.104 0.000 0.899 34 R CB 1.747 31.825 30.300 -0.371 0.000 1.173 34 R HN 0.719 nan 8.270 nan 0.000 0.456 35 K N 2.130 122.302 120.400 -0.381 0.000 2.322 35 K HA 0.307 4.615 4.320 -0.020 0.000 0.283 35 K C -0.806 175.554 176.600 -0.400 0.000 1.042 35 K CA -0.068 55.791 56.287 -0.714 0.000 0.958 35 K CB 1.197 33.141 32.500 -0.927 0.000 0.984 35 K HN 0.655 nan 8.250 nan 0.000 0.473 36 A N 2.768 125.390 122.820 -0.330 0.000 2.281 36 A HA 0.541 4.849 4.320 -0.020 0.000 0.329 36 A C 1.004 178.471 177.584 -0.195 0.000 1.122 36 A CA 0.084 52.005 52.037 -0.195 0.000 0.850 36 A CB 0.998 19.927 19.000 -0.117 0.000 1.207 36 A HN 0.886 nan 8.150 nan 0.000 0.495 37 A N 0.608 123.347 122.820 -0.136 0.000 1.940 37 A HA -0.226 4.082 4.320 -0.020 0.000 0.221 37 A C 1.303 178.815 177.584 -0.119 0.000 1.190 37 A CA 2.245 54.212 52.037 -0.117 0.000 0.647 37 A CB -0.800 18.152 19.000 -0.080 0.000 0.821 37 A HN 0.862 nan 8.150 nan 0.000 0.457 38 D N -1.722 118.609 120.400 -0.115 0.000 2.338 38 D HA 0.039 4.667 4.640 -0.020 0.000 0.239 38 D C -0.071 176.143 176.300 -0.143 0.000 1.095 38 D CA 0.796 54.732 54.000 -0.107 0.000 0.888 38 D CB -0.383 40.368 40.800 -0.080 0.000 0.899 38 D HN 0.382 nan 8.370 nan 0.000 0.525 39 D N 0.048 120.325 120.400 -0.205 0.000 2.981 39 D HA -0.146 4.482 4.640 -0.020 0.000 0.223 39 D C -0.362 175.729 176.300 -0.348 0.000 1.151 39 D CA 1.384 55.217 54.000 -0.277 0.000 0.827 39 D CB -1.389 39.297 40.800 -0.190 0.000 1.101 39 D HN 0.533 nan 8.370 nan 0.000 0.426 40 T N -3.603 110.755 114.554 -0.327 0.000 2.944 40 T HA 0.631 4.969 4.350 -0.020 0.000 0.284 40 T C 0.080 174.520 174.700 -0.434 0.000 1.010 40 T CA -0.793 61.128 62.100 -0.300 0.000 1.025 40 T CB 1.063 69.865 68.868 -0.111 0.000 1.079 40 T HN 0.183 nan 8.240 nan 0.000 0.516 41 W N 0.888 122.153 121.300 -0.059 0.000 2.331 41 W HA 0.571 5.226 4.660 -0.008 0.000 0.306 41 W C 0.201 176.802 176.519 0.138 0.000 1.162 41 W CA -0.451 56.881 57.345 -0.022 0.000 1.232 41 W CB 0.879 30.197 29.460 -0.238 0.000 1.235 41 W HN 0.646 nan 8.180 nan 0.000 0.479 42 E N 4.508 124.958 120.200 0.418 0.000 2.171 42 E HA 0.393 4.731 4.350 -0.020 0.000 0.271 42 E C -2.223 174.630 176.600 0.421 0.000 0.916 42 E CA -2.245 54.362 56.400 0.345 0.000 0.774 42 E CB 1.253 31.053 29.700 0.166 0.000 1.128 42 E HN -0.021 nan 8.360 nan 0.000 0.403 43 P HA -0.028 nan 4.420 nan 0.000 0.267 43 P C -0.651 176.708 177.300 0.099 0.000 1.201 43 P CA 0.463 63.554 63.100 -0.015 0.000 0.775 43 P CB 0.418 32.102 31.700 -0.025 0.000 0.854 44 F N 1.430 121.296 119.950 -0.139 0.000 2.334 44 F HA 0.581 5.095 4.527 -0.022 0.000 0.269 44 F C -0.178 175.613 175.800 -0.015 0.000 0.879 44 F CA 0.443 58.445 58.000 0.004 0.000 1.102 44 F CB 0.265 39.342 39.000 0.128 0.000 1.032 44 F HN 0.375 nan 8.300 nan 0.000 0.782 45 A N 0.006 122.934 122.820 0.180 0.000 2.588 45 A HA 0.771 5.079 4.320 -0.020 0.000 0.290 45 A C -0.991 176.579 177.584 -0.022 0.000 1.136 45 A CA 0.119 52.168 52.037 0.021 0.000 0.681 45 A CB 0.982 20.050 19.000 0.113 0.000 1.282 45 A HN 0.679 nan 8.150 nan 0.000 0.421 46 S N -1.347 114.311 115.700 -0.072 0.000 2.661 46 S HA 0.947 5.405 4.470 -0.020 0.000 0.268 46 S C -0.283 174.223 174.600 -0.158 0.000 1.162 46 S CA 0.231 58.334 58.200 -0.161 0.000 0.817 46 S CB 0.877 63.984 63.200 -0.156 0.000 1.141 46 S HN 2.810 nan 8.310 nan 0.000 0.477 47 G N 0.064 108.726 108.800 -0.230 0.000 2.321 47 G HA2 0.453 4.402 3.960 -0.020 0.000 0.298 47 G HA3 0.453 4.402 3.960 -0.020 0.000 0.298 47 G C -2.461 172.338 174.900 -0.169 0.000 1.385 47 G CA -0.905 44.103 45.100 -0.154 0.000 0.856 47 G HN 0.653 nan 8.290 nan 0.000 0.584 48 K N 0.757 121.090 120.400 -0.112 0.000 2.397 48 K HA 0.569 4.877 4.320 -0.020 0.000 0.253 48 K C 0.058 176.610 176.600 -0.080 0.000 0.932 48 K CA -0.627 55.604 56.287 -0.094 0.000 0.795 48 K CB 2.033 34.494 32.500 -0.064 0.000 1.159 48 K HN 0.872 nan 8.250 nan 0.000 0.424 49 T N -0.381 114.118 114.554 -0.091 0.000 2.916 49 T HA 0.044 4.382 4.350 -0.020 0.000 0.303 49 T C 1.066 175.731 174.700 -0.058 0.000 1.025 49 T CA -0.520 61.526 62.100 -0.090 0.000 1.142 49 T CB 0.730 69.522 68.868 -0.125 0.000 0.947 49 T HN 0.586 nan 8.240 nan 0.000 0.544 50 S N 2.640 118.316 115.700 -0.040 0.000 2.536 50 S HA 0.075 4.533 4.470 -0.020 0.000 0.248 50 S C 1.218 175.808 174.600 -0.017 0.000 1.287 50 S CA -0.539 57.651 58.200 -0.017 0.000 0.978 50 S CB 0.084 63.288 63.200 0.007 0.000 0.992 50 S HN 0.785 nan 8.310 nan 0.000 0.539 51 E N 0.828 121.025 120.200 -0.005 0.000 2.230 51 E HA -0.024 4.314 4.350 -0.020 0.000 0.192 51 E C 2.029 178.626 176.600 -0.004 0.000 0.987 51 E CA 1.042 57.441 56.400 -0.002 0.000 0.841 51 E CB -0.389 29.313 29.700 0.003 0.000 0.783 51 E HN 0.752 nan 8.360 nan 0.000 0.481 52 S N 0.064 115.762 115.700 -0.004 0.000 2.650 52 S HA 0.198 4.656 4.470 -0.020 0.000 0.219 52 S C 1.582 176.164 174.600 -0.029 0.000 0.960 52 S CA 0.340 58.536 58.200 -0.006 0.000 0.925 52 S CB -0.073 63.134 63.200 0.012 0.000 0.775 52 S HN 0.325 nan 8.310 nan 0.000 0.525 53 G N 0.532 109.304 108.800 -0.047 0.000 2.187 53 G HA2 -0.283 3.665 3.960 -0.020 0.000 0.261 53 G HA3 -0.283 3.665 3.960 -0.020 0.000 0.261 53 G C -0.205 174.635 174.900 -0.100 0.000 1.000 53 G CA 0.532 45.581 45.100 -0.086 0.000 0.718 53 G HN 0.624 nan 8.290 nan 0.000 0.519 54 E N -1.345 118.803 120.200 -0.086 0.000 2.222 54 E HA 0.729 5.067 4.350 -0.020 0.000 0.267 54 E C -0.585 175.925 176.600 -0.150 0.000 0.963 54 E CA -1.044 55.271 56.400 -0.141 0.000 0.837 54 E CB 1.736 31.342 29.700 -0.156 0.000 1.183 54 E HN 0.178 nan 8.360 nan 0.000 0.403 55 L N 2.529 123.615 121.223 -0.228 0.000 2.415 55 L HA 0.302 4.630 4.340 -0.020 0.000 0.268 55 L C -1.606 175.137 176.870 -0.212 0.000 0.984 55 L CA -0.357 54.385 54.840 -0.164 0.000 0.853 55 L CB 0.864 42.846 42.059 -0.128 0.000 1.215 55 L HN 0.535 nan 8.230 nan 0.000 0.419 56 H N 3.525 122.565 119.070 -0.051 0.000 2.472 56 H HA 0.453 4.997 4.556 -0.020 0.000 0.338 56 H C 0.980 176.279 175.328 -0.047 0.000 1.133 56 H CA 0.368 56.387 56.048 -0.049 0.000 1.216 56 H CB 1.975 31.712 29.762 -0.042 0.000 1.497 56 H HN 0.833 nan 8.280 nan 0.000 0.500 57 G N 3.382 112.243 108.800 0.102 0.000 2.244 57 G HA2 -0.346 3.602 3.960 -0.020 0.000 0.274 57 G HA3 -0.346 3.602 3.960 -0.020 0.000 0.274 57 G C 1.573 176.478 174.900 0.007 0.000 1.002 57 G CA 0.952 46.074 45.100 0.038 0.000 0.740 57 G HN 0.736 nan 8.290 nan 0.000 0.516 58 L N -2.007 119.215 121.223 -0.001 0.000 2.054 58 L HA -0.070 4.258 4.340 -0.020 0.000 0.220 58 L C 1.626 178.495 176.870 -0.001 0.000 1.081 58 L CA 2.151 56.985 54.840 -0.010 0.000 0.780 58 L CB -1.520 40.533 42.059 -0.011 0.000 0.893 58 L HN 0.425 nan 8.230 nan 0.000 0.438 59 T N 0.375 114.948 114.554 0.031 0.000 2.856 59 T HA 0.607 4.945 4.350 -0.020 0.000 0.292 59 T C 0.176 174.879 174.700 0.005 0.000 0.980 59 T CA -0.245 61.891 62.100 0.061 0.000 1.091 59 T CB 0.936 69.876 68.868 0.121 0.000 0.936 59 T HN 0.496 nan 8.240 nan 0.000 0.503 60 A N 3.957 126.762 122.820 -0.025 0.000 2.351 60 A HA 0.384 4.693 4.320 -0.020 0.000 0.257 60 A C 1.405 179.026 177.584 0.062 0.000 1.087 60 A CA -0.500 51.536 52.037 -0.001 0.000 0.798 60 A CB 0.194 19.177 19.000 -0.029 0.000 1.033 60 A HN 0.978 nan 8.150 nan 0.000 0.488 61 E N 0.218 120.456 120.200 0.064 0.000 2.047 61 E HA -0.112 4.226 4.350 -0.020 0.000 0.191 61 E C 0.337 177.038 176.600 0.167 0.000 0.987 61 E CA 0.949 57.413 56.400 0.106 0.000 0.799 61 E CB -0.001 29.743 29.700 0.073 0.000 0.752 61 E HN 0.720 nan 8.360 nan 0.000 0.449 62 E N 0.763 121.035 120.200 0.119 0.000 2.217 62 E HA 0.019 4.358 4.350 -0.020 0.000 0.279 62 E C 0.188 176.864 176.600 0.127 0.000 1.068 62 E CA 0.380 56.855 56.400 0.126 0.000 0.882 62 E CB 0.449 30.196 29.700 0.079 0.000 1.039 62 E HN 0.047 nan 8.360 nan 0.000 0.418 63 E N 3.232 123.556 120.200 0.207 0.000 1.370 63 E HA -0.125 4.213 4.350 -0.020 0.000 0.224 63 E C -0.372 176.534 176.600 0.509 0.000 1.057 63 E CA -0.007 56.540 56.400 0.244 0.000 1.245 63 E CB -0.804 28.948 29.700 0.087 0.000 4.556 63 E HN 0.467 nan 8.360 nan 0.000 0.730 64 F N 5.183 125.331 119.950 0.329 0.000 2.650 64 F HA 0.198 4.713 4.527 -0.019 0.000 0.338 64 F C 0.454 176.380 175.800 0.210 0.000 1.311 64 F CA -0.272 57.894 58.000 0.277 0.000 1.106 64 F CB -0.215 38.878 39.000 0.156 0.000 1.500 64 F HN -0.153 nan 8.300 nan 0.000 0.670 65 V N 1.505 121.467 119.914 0.080 0.000 2.966 65 V HA 0.465 4.573 4.120 -0.020 0.000 0.317 65 V C 0.473 176.508 176.094 -0.098 0.000 1.070 65 V CA -1.193 61.109 62.300 0.003 0.000 1.008 65 V CB 1.379 33.246 31.823 0.072 0.000 1.070 65 V HN 0.392 nan 8.190 nan 0.000 0.457 66 E N 0.600 120.753 120.200 -0.079 0.000 2.508 66 E HA 0.398 4.736 4.350 -0.020 0.000 0.266 66 E C 0.243 176.793 176.600 -0.082 0.000 1.010 66 E CA 1.629 57.986 56.400 -0.072 0.000 0.955 66 E CB 0.586 30.262 29.700 -0.040 0.000 0.946 66 E HN 1.361 nan 8.360 nan 0.000 0.454 67 G N 2.242 110.980 108.800 -0.102 0.000 2.356 67 G HA2 0.083 4.031 3.960 -0.020 0.000 0.300 67 G HA3 0.083 4.031 3.960 -0.020 0.000 0.300 67 G C -1.104 173.607 174.900 -0.314 0.000 1.331 67 G CA -0.839 44.108 45.100 -0.254 0.000 0.905 67 G HN 0.455 nan 8.290 nan 0.000 0.587 68 I N 1.020 121.340 120.570 -0.417 0.000 2.325 68 I HA 0.401 4.559 4.170 -0.020 0.000 0.291 68 I C -0.601 175.237 176.117 -0.464 0.000 1.019 68 I CA -0.461 60.646 61.300 -0.321 0.000 1.302 68 I CB 0.734 38.634 38.000 -0.167 0.000 1.401 68 I HN 0.365 nan 8.210 nan 0.000 0.485 69 Y N 4.826 124.885 120.300 -0.402 0.000 2.457 69 Y HA 0.452 4.993 4.550 -0.015 0.000 0.333 69 Y C 0.146 175.876 175.900 -0.284 0.000 1.119 69 Y CA -0.792 57.068 58.100 -0.400 0.000 1.143 69 Y CB 1.786 39.724 38.460 -0.869 0.000 1.230 69 Y HN 0.416 nan 8.280 nan 0.000 0.469 70 K N 1.690 122.075 120.400 -0.025 0.000 2.535 70 K HA 0.595 4.903 4.320 -0.020 0.000 0.253 70 K C -2.107 174.527 176.600 0.056 0.000 0.953 70 K CA -0.470 55.690 56.287 -0.211 0.000 0.863 70 K CB 0.916 32.845 32.500 -0.951 0.000 1.111 70 K HN 0.500 nan 8.250 nan 0.000 0.431 71 V N 4.350 124.330 119.914 0.110 0.000 2.368 71 V HA 0.202 4.310 4.120 -0.020 0.000 0.266 71 V C -0.116 175.997 176.094 0.032 0.000 1.045 71 V CA -0.494 61.871 62.300 0.109 0.000 0.899 71 V CB 0.841 32.741 31.823 0.128 0.000 1.006 71 V HN 0.802 nan 8.190 nan 0.000 0.470 72 E N 5.824 126.057 120.200 0.055 0.000 2.134 72 E HA 0.518 4.856 4.350 -0.020 0.000 0.278 72 E C -1.026 175.571 176.600 -0.005 0.000 0.959 72 E CA -0.617 55.762 56.400 -0.034 0.000 0.783 72 E CB 1.124 30.804 29.700 -0.034 0.000 1.095 72 E HN 0.667 nan 8.360 nan 0.000 0.399 73 I N 3.688 124.228 120.570 -0.049 0.000 2.354 73 I HA 0.153 4.311 4.170 -0.020 0.000 0.292 73 I C -0.250 175.871 176.117 0.007 0.000 0.989 73 I CA -0.846 60.425 61.300 -0.048 0.000 1.188 73 I CB 1.423 39.355 38.000 -0.114 0.000 1.342 73 I HN 0.542 nan 8.210 nan 0.000 0.457 74 D N 4.686 125.106 120.400 0.033 0.000 2.483 74 D HA 0.056 4.684 4.640 -0.020 0.000 0.220 74 D C 1.339 177.676 176.300 0.063 0.000 1.173 74 D CA -0.143 53.909 54.000 0.087 0.000 0.964 74 D CB 0.719 41.591 40.800 0.120 0.000 1.046 74 D HN 0.666 nan 8.370 nan 0.000 0.517 75 T N 0.081 114.685 114.554 0.084 0.000 3.043 75 T HA -0.052 4.286 4.350 -0.020 0.000 0.263 75 T C 1.670 176.494 174.700 0.206 0.000 1.094 75 T CA 0.392 62.553 62.100 0.102 0.000 1.127 75 T CB 0.106 69.077 68.868 0.172 0.000 0.905 75 T HN 0.225 nan 8.240 nan 0.000 0.490 76 K N 1.053 121.567 120.400 0.190 0.000 2.076 76 K HA 0.038 4.346 4.320 -0.020 0.000 0.204 76 K C 2.424 179.117 176.600 0.155 0.000 1.051 76 K CA 1.013 57.420 56.287 0.200 0.000 0.949 76 K CB -0.201 32.368 32.500 0.116 0.000 0.726 76 K HN 0.302 nan 8.250 nan 0.000 0.443 77 S N 0.205 115.970 115.700 0.109 0.000 2.399 77 S HA -0.158 4.300 4.470 -0.020 0.000 0.231 77 S C 1.525 176.148 174.600 0.040 0.000 1.022 77 S CA 1.043 59.287 58.200 0.073 0.000 0.983 77 S CB -0.340 62.901 63.200 0.069 0.000 0.803 77 S HN 0.431 nan 8.310 nan 0.000 0.480 78 Y N 0.507 120.729 120.300 -0.130 0.000 2.220 78 Y HA -0.106 4.432 4.550 -0.020 0.000 0.291 78 Y C 1.745 177.449 175.900 -0.326 0.000 1.129 78 Y CA 1.184 59.109 58.100 -0.292 0.000 1.161 78 Y CB -0.380 37.813 38.460 -0.445 0.000 0.997 78 Y HN 0.256 nan 8.280 nan 0.000 0.522 79 W N 1.116 122.443 121.300 0.045 0.000 2.381 79 W HA -0.106 4.542 4.660 -0.021 0.000 0.301 79 W C 2.326 178.804 176.519 -0.069 0.000 1.205 79 W CA 1.141 58.466 57.345 -0.034 0.000 1.285 79 W CB -0.137 29.369 29.460 0.077 0.000 1.133 79 W HN -0.152 nan 8.180 nan 0.000 0.521 80 K N 0.229 120.717 120.400 0.146 0.000 2.057 80 K HA -0.097 4.211 4.320 -0.020 0.000 0.207 80 K C 2.161 178.769 176.600 0.014 0.000 1.049 80 K CA 1.378 57.716 56.287 0.085 0.000 0.931 80 K CB -0.803 31.739 32.500 0.071 0.000 0.714 80 K HN 0.115 nan 8.250 nan 0.000 0.440 81 A N 1.086 123.879 122.820 -0.045 0.000 2.186 81 A HA -0.110 4.198 4.320 -0.020 0.000 0.219 81 A C 1.742 179.264 177.584 -0.102 0.000 1.159 81 A CA 1.221 53.209 52.037 -0.082 0.000 0.680 81 A CB -0.420 18.507 19.000 -0.120 0.000 0.787 81 A HN 0.212 nan 8.150 nan 0.000 0.467 82 L N -2.067 119.099 121.223 -0.095 0.000 2.808 82 L HA 0.345 4.673 4.340 -0.020 0.000 0.246 82 L C 1.349 178.230 176.870 0.018 0.000 1.153 82 L CA 0.419 55.218 54.840 -0.068 0.000 0.956 82 L CB 0.309 42.299 42.059 -0.114 0.000 1.270 82 L HN 0.441 nan 8.230 nan 0.000 0.528 83 G N 1.234 110.054 108.800 0.033 0.000 2.160 83 G HA2 -0.264 3.684 3.960 -0.020 0.000 0.244 83 G HA3 -0.264 3.684 3.960 -0.020 0.000 0.244 83 G C -0.088 174.860 174.900 0.079 0.000 1.022 83 G CA -0.023 45.107 45.100 0.050 0.000 0.741 83 G HN 0.277 nan 8.290 nan 0.000 0.508 84 I N 0.772 121.419 120.570 0.128 0.000 2.474 84 I HA 0.439 4.598 4.170 -0.020 0.000 0.294 84 I C 0.268 176.474 176.117 0.149 0.000 1.005 84 I CA -0.767 60.620 61.300 0.147 0.000 1.113 84 I CB 2.206 40.342 38.000 0.225 0.000 1.289 84 I HN 0.020 nan 8.210 nan 0.000 0.436 85 S N 7.451 123.212 115.700 0.102 0.000 2.399 85 S HA 0.345 4.803 4.470 -0.020 0.000 0.301 85 S C -2.113 172.508 174.600 0.035 0.000 1.093 85 S CA -0.984 57.263 58.200 0.080 0.000 1.077 85 S CB 0.227 63.463 63.200 0.062 0.000 0.980 85 S HN 0.403 nan 8.310 nan 0.000 0.494 86 P HA 0.269 nan 4.420 nan 0.000 0.278 86 P C 0.599 177.729 177.300 -0.283 0.000 1.266 86 P CA -0.735 62.291 63.100 -0.123 0.000 0.807 86 P CB 0.683 32.441 31.700 0.096 0.000 1.094 87 F N 0.617 120.101 119.950 -0.776 0.000 2.113 87 F HA -0.066 4.449 4.527 -0.019 0.000 0.297 87 F C 1.000 176.505 175.800 -0.491 0.000 1.103 87 F CA 1.323 58.833 58.000 -0.818 0.000 1.248 87 F CB -0.497 37.759 39.000 -1.239 0.000 0.999 87 F HN 0.325 nan 8.300 nan 0.000 0.475 88 H N -0.364 118.631 119.070 -0.125 0.000 2.496 88 H HA 0.219 4.763 4.556 -0.020 0.000 0.342 88 H C 1.141 176.370 175.328 -0.164 0.000 1.170 88 H CA -0.425 55.540 56.048 -0.138 0.000 1.274 88 H CB 0.786 30.639 29.762 0.151 0.000 1.538 88 H HN -0.035 nan 8.280 nan 0.000 0.542 89 E N 1.031 121.133 120.200 -0.164 0.000 2.158 89 E HA -0.029 4.309 4.350 -0.020 0.000 0.191 89 E C 0.287 176.795 176.600 -0.153 0.000 0.982 89 E CA 0.977 57.237 56.400 -0.234 0.000 0.823 89 E CB 0.252 29.701 29.700 -0.419 0.000 0.766 89 E HN 0.769 nan 8.360 nan 0.000 0.468 90 H N -3.197 115.902 119.070 0.048 0.000 2.849 90 H HA 0.617 5.161 4.556 -0.020 0.000 0.271 90 H C -1.420 173.824 175.328 -0.141 0.000 1.461 90 H CA -0.891 55.144 56.048 -0.021 0.000 1.146 90 H CB 0.886 30.634 29.762 -0.023 0.000 1.834 90 H HN -0.065 nan 8.280 nan 0.000 0.555 91 A N 1.185 123.979 122.820 -0.044 0.000 2.311 91 A HA 0.427 4.736 4.320 -0.020 0.000 0.306 91 A C -0.654 176.846 177.584 -0.139 0.000 1.189 91 A CA -0.665 51.120 52.037 -0.419 0.000 0.791 91 A CB 0.988 19.379 19.000 -1.015 0.000 1.172 91 A HN 0.548 nan 8.150 nan 0.000 0.481 92 E N 1.548 121.746 120.200 -0.004 0.000 2.171 92 E HA 0.490 4.828 4.350 -0.020 0.000 0.271 92 E C -1.190 175.428 176.600 0.029 0.000 0.916 92 E CA -0.772 55.608 56.400 -0.033 0.000 0.774 92 E CB 2.426 32.077 29.700 -0.082 0.000 1.128 92 E HN 0.361 nan 8.360 nan 0.000 0.403 93 V N 3.567 123.504 119.914 0.038 0.000 2.334 93 V HA 0.238 4.346 4.120 -0.020 0.000 0.281 93 V C -0.222 175.993 176.094 0.201 0.000 1.016 93 V CA -0.762 61.611 62.300 0.122 0.000 0.832 93 V CB 1.324 33.215 31.823 0.112 0.000 0.999 93 V HN 0.397 nan 8.190 nan 0.000 0.439 94 V N 6.762 126.788 119.914 0.186 0.000 2.417 94 V HA 0.733 4.841 4.120 -0.020 0.000 0.291 94 V C -0.420 175.866 176.094 0.319 0.000 1.024 94 V CA -0.493 61.915 62.300 0.180 0.000 0.861 94 V CB 1.179 33.056 31.823 0.090 0.000 0.985 94 V HN 0.827 nan 8.190 nan 0.000 0.436 95 F N 1.072 121.078 119.950 0.093 0.000 2.713 95 F HA 0.713 5.230 4.527 -0.016 0.000 0.311 95 F C -0.441 175.411 175.800 0.086 0.000 1.141 95 F CA -0.876 57.170 58.000 0.076 0.000 0.939 95 F CB 1.341 40.365 39.000 0.040 0.000 1.325 95 F HN 0.235 nan 8.300 nan 0.000 0.453 96 T N 2.344 117.000 114.554 0.170 0.000 2.780 96 T HA 0.679 5.017 4.350 -0.020 0.000 0.294 96 T C -0.053 174.730 174.700 0.139 0.000 0.949 96 T CA 0.044 62.183 62.100 0.065 0.000 1.074 96 T CB 0.867 69.783 68.868 0.080 0.000 0.910 96 T HN 0.897 nan 8.240 nan 0.000 0.501 97 A N 3.593 126.400 122.820 -0.021 0.000 2.325 97 A HA 0.622 4.930 4.320 -0.020 0.000 0.333 97 A C 0.833 178.406 177.584 -0.019 0.000 1.155 97 A CA -0.873 51.084 52.037 -0.133 0.000 0.814 97 A CB 0.288 18.938 19.000 -0.582 0.000 1.206 97 A HN 0.917 nan 8.150 nan 0.000 0.482 98 N N 0.814 119.623 118.700 0.182 0.000 2.678 98 N HA -0.272 4.456 4.740 -0.020 0.000 0.250 98 N C 0.473 176.034 175.510 0.085 0.000 1.136 98 N CA 1.416 54.551 53.050 0.142 0.000 0.757 98 N CB -0.917 37.568 38.487 -0.003 0.000 1.135 98 N HN 0.950 nan 8.380 nan 0.000 0.565 99 D N 0.451 120.910 120.400 0.097 0.000 2.280 99 D HA -0.084 4.544 4.640 -0.020 0.000 0.206 99 D C 0.227 176.563 176.300 0.060 0.000 0.988 99 D CA 1.614 55.653 54.000 0.065 0.000 0.886 99 D CB 0.062 40.908 40.800 0.077 0.000 0.914 99 D HN 0.383 nan 8.370 nan 0.000 0.473 100 S N -0.662 115.083 115.700 0.076 0.000 2.668 100 S HA 0.593 5.051 4.470 -0.020 0.000 0.244 100 S C -0.049 174.585 174.600 0.057 0.000 1.140 100 S CA -0.274 57.961 58.200 0.058 0.000 1.134 100 S CB 1.022 64.255 63.200 0.055 0.000 0.954 100 S HN 0.540 nan 8.310 nan 0.000 0.490 101 G N 2.740 111.577 108.800 0.062 0.000 2.539 101 G HA2 0.011 3.959 3.960 -0.020 0.000 0.686 101 G HA3 0.011 3.959 3.960 -0.020 0.000 0.686 101 G C -3.562 171.392 174.900 0.089 0.000 1.258 101 G CA -1.291 43.846 45.100 0.061 0.000 0.846 101 G HN 0.070 nan 8.290 nan 0.000 0.647 102 P HA 0.400 nan 4.420 nan 0.000 0.269 102 P C -0.277 177.107 177.300 0.140 0.000 1.209 102 P CA 0.091 63.283 63.100 0.154 0.000 0.776 102 P CB 0.735 32.527 31.700 0.154 0.000 0.876 103 R N 1.694 122.314 120.500 0.201 0.000 2.817 103 R HA 0.478 4.806 4.340 -0.020 0.000 0.268 103 R C 0.186 176.475 176.300 -0.018 0.000 1.027 103 R CA -0.940 55.149 56.100 -0.018 0.000 0.928 103 R CB 1.924 32.079 30.300 -0.241 0.000 1.228 103 R HN 0.531 nan 8.270 nan 0.000 0.469 104 R N 0.711 121.085 120.500 -0.211 0.000 2.540 104 R HA 0.548 4.876 4.340 -0.020 0.000 0.287 104 R C -0.843 175.213 176.300 -0.407 0.000 0.980 104 R CA -0.631 55.377 56.100 -0.153 0.000 0.966 104 R CB 0.995 31.243 30.300 -0.086 0.000 1.106 104 R HN 0.461 nan 8.270 nan 0.000 0.480 105 Y N -0.163 120.108 120.300 -0.049 0.000 2.354 105 Y HA 0.289 4.829 4.550 -0.018 0.000 0.330 105 Y C -0.409 175.413 175.900 -0.130 0.000 1.011 105 Y CA -0.720 57.331 58.100 -0.083 0.000 1.099 105 Y CB 2.710 41.132 38.460 -0.064 0.000 1.179 105 Y HN 0.484 nan 8.280 nan 0.000 0.442 106 T N 5.091 119.637 114.554 -0.013 0.000 2.792 106 T HA 0.580 4.918 4.350 -0.020 0.000 0.280 106 T C -0.433 174.226 174.700 -0.069 0.000 0.990 106 T CA -0.455 61.612 62.100 -0.054 0.000 0.960 106 T CB 0.710 69.539 68.868 -0.065 0.000 0.939 106 T HN 0.394 nan 8.240 nan 0.000 0.439 107 I N 3.093 123.612 120.570 -0.084 0.000 2.359 107 I HA 0.536 4.694 4.170 -0.020 0.000 0.284 107 I C 0.252 176.327 176.117 -0.071 0.000 1.018 107 I CA -0.627 60.617 61.300 -0.094 0.000 1.173 107 I CB 0.963 38.900 38.000 -0.105 0.000 1.326 107 I HN 0.686 nan 8.210 nan 0.000 0.462 108 A N 5.619 128.408 122.820 -0.052 0.000 2.292 108 A HA 0.898 5.206 4.320 -0.020 0.000 0.319 108 A C -0.361 177.215 177.584 -0.015 0.000 1.206 108 A CA -0.433 51.580 52.037 -0.040 0.000 0.835 108 A CB 1.021 20.003 19.000 -0.031 0.000 1.164 108 A HN 0.724 nan 8.150 nan 0.000 0.505 109 A N 2.030 124.838 122.820 -0.020 0.000 2.356 109 A HA 0.657 4.965 4.320 -0.020 0.000 0.310 109 A C -1.099 176.501 177.584 0.028 0.000 1.075 109 A CA -0.434 51.611 52.037 0.014 0.000 0.746 109 A CB 0.973 19.955 19.000 -0.029 0.000 1.221 109 A HN 1.413 nan 8.150 nan 0.000 0.443 110 L N 3.506 124.781 121.223 0.087 0.000 2.305 110 L HA 0.682 5.010 4.340 -0.020 0.000 0.284 110 L C -1.177 175.807 176.870 0.190 0.000 1.013 110 L CA -0.200 54.703 54.840 0.105 0.000 0.819 110 L CB 0.888 43.002 42.059 0.090 0.000 1.227 110 L HN 0.623 nan 8.230 nan 0.000 0.417 111 L N 4.222 125.585 121.223 0.234 0.000 2.329 111 L HA 0.701 5.029 4.340 -0.020 0.000 0.279 111 L C -0.024 177.175 176.870 0.548 0.000 1.014 111 L CA -0.425 54.669 54.840 0.424 0.000 0.814 111 L CB 1.818 44.155 42.059 0.463 0.000 1.257 111 L HN 0.606 nan 8.230 nan 0.000 0.424 112 S N 1.474 117.426 115.700 0.420 0.000 2.564 112 S HA 0.434 4.892 4.470 -0.020 0.000 0.274 112 S C -2.072 172.369 174.600 -0.265 0.000 1.124 112 S CA -0.913 57.332 58.200 0.075 0.000 0.869 112 S CB 2.403 65.647 63.200 0.074 0.000 1.105 112 S HN 0.328 nan 8.310 nan 0.000 0.472 113 P HA -0.091 nan 4.420 nan 0.000 0.216 113 P C 0.059 177.264 177.300 -0.158 0.000 1.154 113 P CA 1.501 64.150 63.100 -0.751 0.000 0.865 113 P CB 0.069 31.481 31.700 -0.480 0.000 0.789 114 Y N -2.051 118.178 120.300 -0.118 0.000 2.636 114 Y HA 0.460 4.998 4.550 -0.019 0.000 0.260 114 Y C 0.626 176.582 175.900 0.094 0.000 1.177 114 Y CA -0.053 58.026 58.100 -0.034 0.000 1.209 114 Y CB 0.485 38.850 38.460 -0.159 0.000 1.166 114 Y HN -0.181 nan 8.280 nan 0.000 0.531 115 S N 0.088 115.977 115.700 0.316 0.000 2.537 115 S HA 0.647 5.105 4.470 -0.020 0.000 0.271 115 S C -1.891 172.869 174.600 0.266 0.000 1.148 115 S CA -0.522 57.814 58.200 0.227 0.000 0.868 115 S CB 0.870 64.132 63.200 0.104 0.000 1.115 115 S HN 0.190 nan 8.310 nan 0.000 0.461 116 Y N -0.012 120.329 120.300 0.069 0.000 2.592 116 Y HA 0.818 5.356 4.550 -0.020 0.000 0.334 116 Y C -0.833 175.075 175.900 0.014 0.000 1.136 116 Y CA -0.867 57.260 58.100 0.045 0.000 1.042 116 Y CB 1.012 39.488 38.460 0.026 0.000 1.325 116 Y HN 0.467 nan 8.280 nan 0.000 0.457 117 S N 1.300 117.114 115.700 0.190 0.000 2.513 117 S HA 0.773 5.231 4.470 -0.020 0.000 0.299 117 S C -1.196 173.515 174.600 0.185 0.000 1.087 117 S CA -0.300 57.959 58.200 0.099 0.000 1.012 117 S CB 1.584 64.824 63.200 0.066 0.000 1.044 117 S HN 0.992 nan 8.310 nan 0.000 0.485 118 T N 2.409 117.044 114.554 0.135 0.000 2.916 118 T HA 0.697 5.035 4.350 -0.020 0.000 0.298 118 T C -1.313 173.414 174.700 0.045 0.000 1.031 118 T CA -0.285 61.878 62.100 0.104 0.000 0.993 118 T CB 1.390 70.343 68.868 0.143 0.000 1.045 118 T HN 0.586 nan 8.240 nan 0.000 0.454 119 T N 2.941 117.504 114.554 0.016 0.000 2.893 119 T HA 0.763 5.101 4.350 -0.020 0.000 0.293 119 T C -0.724 173.957 174.700 -0.032 0.000 1.027 119 T CA -0.692 61.406 62.100 -0.005 0.000 0.988 119 T CB 1.617 70.482 68.868 -0.004 0.000 1.043 119 T HN 0.861 nan 8.240 nan 0.000 0.461 120 A N 2.193 124.988 122.820 -0.042 0.000 2.271 120 A HA 0.691 4.999 4.320 -0.020 0.000 0.317 120 A C -0.344 177.212 177.584 -0.047 0.000 1.245 120 A CA -0.604 51.393 52.037 -0.068 0.000 0.857 120 A CB 0.462 19.408 19.000 -0.091 0.000 1.175 120 A HN 0.687 nan 8.150 nan 0.000 0.512 121 V N 4.199 124.081 119.914 -0.054 0.000 2.333 121 V HA 0.281 4.389 4.120 -0.020 0.000 0.274 121 V C -0.162 175.866 176.094 -0.110 0.000 1.028 121 V CA -0.348 61.914 62.300 -0.063 0.000 0.851 121 V CB 1.089 32.879 31.823 -0.056 0.000 1.000 121 V HN 0.599 nan 8.190 nan 0.000 0.456 122 V N 4.993 124.824 119.914 -0.138 0.000 2.370 122 V HA 0.567 4.675 4.120 -0.020 0.000 0.283 122 V C 0.405 176.369 176.094 -0.216 0.000 1.023 122 V CA -0.336 61.794 62.300 -0.283 0.000 0.857 122 V CB 1.751 33.415 31.823 -0.265 0.000 0.985 122 V HN 0.981 nan 8.190 nan 0.000 0.443 123 T N 0.962 115.374 114.554 -0.236 0.000 2.863 123 T HA 0.449 4.787 4.350 -0.020 0.000 0.285 123 T C -0.420 174.199 174.700 -0.135 0.000 1.009 123 T CA -0.830 61.185 62.100 -0.142 0.000 0.989 123 T CB 1.721 70.532 68.868 -0.094 0.000 1.004 123 T HN 0.422 nan 8.240 nan 0.000 0.455 124 N N 3.645 122.296 118.700 -0.082 0.000 2.458 124 N HA 0.418 5.147 4.740 -0.020 0.000 0.270 124 N C -1.842 173.650 175.510 -0.030 0.000 1.102 124 N CA -1.171 51.850 53.050 -0.049 0.000 0.967 124 N CB 0.511 38.980 38.487 -0.029 0.000 1.078 124 N HN 0.642 nan 8.380 nan 0.000 0.471 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 125 P CB 0.000 31.703 31.700 0.004 0.000 0.726