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 3a4e_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGGLHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 0.000 174.980 174.990 -0.017 0.000 1.270 10 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 10 C CB 0.000 27.759 27.740 0.032 0.000 2.134 11 P HA 0.097 nan 4.420 nan 0.000 0.231 11 P C -0.067 177.125 177.300 -0.180 0.000 1.168 11 P CA 0.517 63.592 63.100 -0.041 0.000 0.779 11 P CB 0.408 32.092 31.700 -0.027 0.000 0.844 12 L N 0.237 121.279 121.223 -0.301 0.000 2.476 12 L HA 0.616 4.945 4.340 -0.018 0.000 0.269 12 L C -0.986 175.759 176.870 -0.207 0.000 0.965 12 L CA -1.182 53.462 54.840 -0.327 0.000 0.845 12 L CB 1.565 43.242 42.059 -0.637 0.000 1.259 12 L HN -0.154 nan 8.230 nan 0.000 0.403 13 M N 5.083 124.586 119.600 -0.162 0.000 2.572 13 M HA 0.914 5.383 4.480 -0.018 0.000 0.299 13 M C -1.901 174.288 176.300 -0.185 0.000 1.205 13 M CA -0.479 54.694 55.300 -0.212 0.000 0.876 13 M CB 2.336 34.778 32.600 -0.263 0.000 1.728 13 M HN 0.147 nan 8.290 nan 0.000 0.458 14 V N 1.938 121.724 119.914 -0.214 0.000 2.656 14 V HA 0.769 4.878 4.120 -0.018 0.000 0.307 14 V C -1.054 174.936 176.094 -0.173 0.000 1.051 14 V CA -0.540 61.665 62.300 -0.159 0.000 0.893 14 V CB 1.975 33.721 31.823 -0.127 0.000 0.999 14 V HN 0.915 nan 8.190 nan 0.000 0.426 15 K N 3.168 123.488 120.400 -0.133 0.000 2.426 15 K HA 0.781 5.090 4.320 -0.018 0.000 0.254 15 K C -1.702 174.836 176.600 -0.105 0.000 0.936 15 K CA -0.379 55.838 56.287 -0.116 0.000 0.801 15 K CB 1.977 34.422 32.500 -0.092 0.000 1.139 15 K HN 0.440 nan 8.250 nan 0.000 0.424 16 V N 5.698 125.539 119.914 -0.121 0.000 2.531 16 V HA 0.542 4.651 4.120 -0.018 0.000 0.301 16 V C -0.655 175.352 176.094 -0.144 0.000 1.034 16 V CA -0.838 61.374 62.300 -0.146 0.000 0.865 16 V CB 1.412 33.102 31.823 -0.221 0.000 0.995 16 V HN 0.671 nan 8.190 nan 0.000 0.424 17 L N 2.972 124.133 121.223 -0.103 0.000 2.319 17 L HA 0.696 5.026 4.340 -0.018 0.000 0.267 17 L C -0.810 176.037 176.870 -0.038 0.000 1.011 17 L CA -0.611 54.193 54.840 -0.059 0.000 0.818 17 L CB 2.272 44.328 42.059 -0.005 0.000 1.316 17 L HN 0.570 nan 8.230 nan 0.000 0.432 18 D N 0.836 121.247 120.400 0.018 0.000 2.440 18 D HA 0.358 4.987 4.640 -0.018 0.000 0.239 18 D C 0.348 176.775 176.300 0.211 0.000 1.084 18 D CA -0.415 53.665 54.000 0.134 0.000 0.843 18 D CB 2.206 43.083 40.800 0.129 0.000 1.097 18 D HN 0.595 nan 8.370 nan 0.000 0.531 19 A N 3.212 126.199 122.820 0.278 0.000 2.209 19 A HA 0.026 4.335 4.320 -0.018 0.000 0.212 19 A C 1.776 179.490 177.584 0.216 0.000 1.158 19 A CA 0.541 52.709 52.037 0.218 0.000 0.742 19 A CB 0.140 19.253 19.000 0.190 0.000 0.790 19 A HN 0.472 nan 8.150 nan 0.000 0.472 20 V N -0.671 119.433 119.914 0.317 0.000 2.575 20 V HA -0.053 4.056 4.120 -0.018 0.000 0.242 20 V C 2.315 178.525 176.094 0.194 0.000 1.045 20 V CA 1.561 64.013 62.300 0.254 0.000 1.065 20 V CB -0.455 31.582 31.823 0.357 0.000 0.717 20 V HN 0.526 nan 8.190 nan 0.000 0.467 21 R N 0.055 120.680 120.500 0.208 0.000 2.290 21 R HA 0.282 4.611 4.340 -0.018 0.000 0.197 21 R C 1.300 177.663 176.300 0.106 0.000 0.913 21 R CA 0.611 56.795 56.100 0.140 0.000 1.040 21 R CB 0.354 30.735 30.300 0.134 0.000 0.992 21 R HN 0.509 nan 8.270 nan 0.000 0.500 22 G N 2.363 111.229 108.800 0.111 0.000 2.359 22 G HA2 -0.282 3.668 3.960 -0.018 0.000 0.298 22 G HA3 -0.282 3.668 3.960 -0.018 0.000 0.298 22 G C -0.197 174.740 174.900 0.062 0.000 1.030 22 G CA 0.645 45.792 45.100 0.078 0.000 1.149 22 G HN 0.439 nan 8.290 nan 0.000 0.512 23 S N -1.152 114.587 115.700 0.064 0.000 2.596 23 S HA 0.873 5.332 4.470 -0.018 0.000 0.270 23 S C -2.974 171.640 174.600 0.023 0.000 1.155 23 S CA -1.322 56.905 58.200 0.044 0.000 0.827 23 S CB 3.047 66.281 63.200 0.057 0.000 1.130 23 S HN 0.185 nan 8.310 nan 0.000 0.467 24 P HA 0.285 nan 4.420 nan 0.000 0.268 24 P C -0.796 176.469 177.300 -0.059 0.000 1.208 24 P CA 0.012 63.091 63.100 -0.034 0.000 0.777 24 P CB 0.122 31.807 31.700 -0.024 0.000 0.875 25 A N 3.957 126.672 122.820 -0.175 0.000 2.294 25 A HA 0.462 4.772 4.320 -0.018 0.000 0.316 25 A C 0.223 177.652 177.584 -0.258 0.000 1.359 25 A CA -0.592 51.212 52.037 -0.390 0.000 0.956 25 A CB -0.643 17.849 19.000 -0.847 0.000 1.155 25 A HN 0.429 nan 8.150 nan 0.000 0.544 26 I N 2.005 122.551 120.570 -0.039 0.000 2.428 26 I HA 0.239 4.398 4.170 -0.018 0.000 0.296 26 I C 0.864 176.997 176.117 0.027 0.000 0.985 26 I CA -0.390 60.907 61.300 -0.006 0.000 1.260 26 I CB 1.166 39.186 38.000 0.034 0.000 1.389 26 I HN 0.829 nan 8.210 nan 0.000 0.484 27 N N 3.143 121.837 118.700 -0.011 0.000 2.747 27 N HA -0.153 4.576 4.740 -0.018 0.000 0.249 27 N C -1.046 174.465 175.510 0.002 0.000 1.107 27 N CA 0.341 53.390 53.050 -0.001 0.000 0.707 27 N CB -0.827 37.673 38.487 0.022 0.000 1.054 27 N HN 0.319 nan 8.380 nan 0.000 0.555 28 V N 0.509 120.387 119.914 -0.059 0.000 2.498 28 V HA 0.684 4.793 4.120 -0.018 0.000 0.279 28 V C 1.150 177.201 176.094 -0.070 0.000 1.048 28 V CA -0.320 61.931 62.300 -0.082 0.000 0.967 28 V CB 1.135 32.809 31.823 -0.249 0.000 0.988 28 V HN 0.438 nan 8.190 nan 0.000 0.473 29 A N 5.208 128.013 122.820 -0.025 0.000 2.388 29 A HA 0.650 4.959 4.320 -0.018 0.000 0.257 29 A C -0.401 177.160 177.584 -0.038 0.000 1.095 29 A CA -0.222 51.794 52.037 -0.034 0.000 0.791 29 A CB 0.571 19.610 19.000 0.065 0.000 1.029 29 A HN 0.711 nan 8.150 nan 0.000 0.489 30 V N 3.362 123.194 119.914 -0.136 0.000 2.577 30 V HA 0.403 4.512 4.120 -0.018 0.000 0.303 30 V C -1.055 174.889 176.094 -0.251 0.000 1.042 30 V CA -0.476 61.758 62.300 -0.110 0.000 0.872 30 V CB 1.715 33.462 31.823 -0.127 0.000 0.998 30 V HN 1.015 nan 8.190 nan 0.000 0.423 31 H N 1.939 120.929 119.070 -0.133 0.000 2.589 31 H HA 0.752 5.297 4.556 -0.019 0.000 0.351 31 H C -0.712 174.411 175.328 -0.342 0.000 1.074 31 H CA -0.509 55.366 56.048 -0.288 0.000 1.203 31 H CB 2.153 31.730 29.762 -0.308 0.000 1.558 31 H HN 0.445 nan 8.280 nan 0.000 0.522 32 V N 4.251 123.983 119.914 -0.303 0.000 2.513 32 V HA 0.441 4.550 4.120 -0.018 0.000 0.299 32 V C -0.768 175.177 176.094 -0.248 0.000 1.035 32 V CA -0.668 61.581 62.300 -0.083 0.000 0.889 32 V CB 0.893 32.826 31.823 0.183 0.000 0.988 32 V HN 0.540 nan 8.190 nan 0.000 0.440 33 F N 2.447 122.534 119.950 0.227 0.000 2.577 33 F HA 0.707 5.222 4.527 -0.019 0.000 0.318 33 F C 0.134 176.090 175.800 0.261 0.000 1.065 33 F CA -0.823 57.345 58.000 0.279 0.000 0.929 33 F CB 1.928 41.060 39.000 0.220 0.000 1.237 33 F HN 0.284 nan 8.300 nan 0.000 0.468 34 R N 1.614 122.325 120.500 0.353 0.000 2.562 34 R HA 0.371 4.700 4.340 -0.018 0.000 0.298 34 R C -0.825 175.448 176.300 -0.045 0.000 0.961 34 R CA -0.910 55.096 56.100 -0.156 0.000 0.881 34 R CB 1.526 31.533 30.300 -0.487 0.000 1.159 34 R HN 0.691 nan 8.270 nan 0.000 0.450 35 K N 2.538 122.723 120.400 -0.358 0.000 2.383 35 K HA 0.185 4.494 4.320 -0.018 0.000 0.286 35 K C -0.501 175.849 176.600 -0.415 0.000 1.051 35 K CA -0.055 55.819 56.287 -0.689 0.000 0.974 35 K CB 0.929 32.872 32.500 -0.928 0.000 0.968 35 K HN 0.654 nan 8.250 nan 0.000 0.475 36 A N 3.327 125.948 122.820 -0.332 0.000 2.259 36 A HA 0.414 4.723 4.320 -0.018 0.000 0.278 36 A C 1.166 178.624 177.584 -0.210 0.000 1.107 36 A CA 0.369 52.282 52.037 -0.207 0.000 0.828 36 A CB 0.527 19.447 19.000 -0.132 0.000 1.111 36 A HN 0.918 nan 8.150 nan 0.000 0.498 37 A N 0.097 122.830 122.820 -0.145 0.000 1.978 37 A HA -0.156 4.153 4.320 -0.018 0.000 0.220 37 A C 1.266 178.772 177.584 -0.130 0.000 1.170 37 A CA 2.160 54.121 52.037 -0.127 0.000 0.636 37 A CB -0.707 18.240 19.000 -0.088 0.000 0.810 37 A HN 0.879 nan 8.150 nan 0.000 0.448 38 D N -2.293 118.029 120.400 -0.129 0.000 2.319 38 D HA 0.126 4.755 4.640 -0.018 0.000 0.230 38 D C -0.169 176.034 176.300 -0.161 0.000 1.094 38 D CA 0.559 54.488 54.000 -0.119 0.000 0.856 38 D CB -0.180 40.566 40.800 -0.089 0.000 0.915 38 D HN 0.316 nan 8.370 nan 0.000 0.517 39 D N -0.817 119.443 120.400 -0.234 0.000 2.911 39 D HA -0.155 4.474 4.640 -0.018 0.000 0.199 39 D C 0.032 176.069 176.300 -0.437 0.000 1.041 39 D CA 1.518 55.320 54.000 -0.329 0.000 1.013 39 D CB -1.839 38.824 40.800 -0.228 0.000 1.093 39 D HN 0.575 nan 8.370 nan 0.000 0.431 40 T N -2.883 111.474 114.554 -0.327 0.000 2.816 40 T HA 0.427 4.766 4.350 -0.018 0.000 0.282 40 T C 0.215 174.672 174.700 -0.405 0.000 0.993 40 T CA -0.507 61.419 62.100 -0.291 0.000 0.994 40 T CB 0.987 69.789 68.868 -0.110 0.000 1.025 40 T HN 0.164 nan 8.240 nan 0.000 0.529 41 W N 0.757 122.006 121.300 -0.085 0.000 2.314 41 W HA 0.538 5.187 4.660 -0.018 0.000 0.310 41 W C 0.291 176.843 176.519 0.055 0.000 1.075 41 W CA -0.601 56.703 57.345 -0.069 0.000 1.253 41 W CB 0.872 30.177 29.460 -0.258 0.000 1.238 41 W HN 0.698 nan 8.180 nan 0.000 0.440 42 E N 4.403 124.823 120.200 0.367 0.000 2.191 42 E HA 0.370 4.709 4.350 -0.018 0.000 0.278 42 E C -2.214 174.689 176.600 0.505 0.000 0.972 42 E CA -2.087 54.515 56.400 0.336 0.000 0.804 42 E CB 1.165 30.977 29.700 0.187 0.000 1.110 42 E HN -0.015 nan 8.360 nan 0.000 0.394 43 P HA 0.015 nan 4.420 nan 0.000 0.269 43 P C -0.826 176.611 177.300 0.229 0.000 1.209 43 P CA 0.368 63.617 63.100 0.250 0.000 0.776 43 P CB 0.448 32.239 31.700 0.151 0.000 0.876 44 F N 2.291 122.219 119.950 -0.037 0.000 2.496 44 F HA 0.596 5.112 4.527 -0.018 0.000 0.274 44 F C -0.256 175.537 175.800 -0.012 0.000 0.924 44 F CA 0.431 58.458 58.000 0.045 0.000 1.147 44 F CB 0.324 39.429 39.000 0.175 0.000 0.969 44 F HN 0.359 nan 8.300 nan 0.000 0.749 45 A N -0.042 122.706 122.820 -0.121 0.000 2.612 45 A HA 0.726 5.035 4.320 -0.018 0.000 0.293 45 A C -1.110 176.353 177.584 -0.202 0.000 1.075 45 A CA 0.112 52.019 52.037 -0.216 0.000 0.680 45 A CB 0.880 19.779 19.000 -0.169 0.000 1.279 45 A HN 0.591 nan 8.150 nan 0.000 0.411 46 S N -0.767 114.793 115.700 -0.233 0.000 2.587 46 S HA 0.961 5.420 4.470 -0.018 0.000 0.269 46 S C -0.244 174.193 174.600 -0.272 0.000 1.154 46 S CA -0.056 57.945 58.200 -0.333 0.000 0.824 46 S CB 1.092 63.970 63.200 -0.537 0.000 1.118 46 S HN 2.644 nan 8.310 nan 0.000 0.462 47 G N 0.309 108.934 108.800 -0.291 0.000 2.428 47 G HA2 0.573 4.522 3.960 -0.018 0.000 0.304 47 G HA3 0.573 4.522 3.960 -0.018 0.000 0.304 47 G C -2.365 172.429 174.900 -0.178 0.000 1.303 47 G CA -0.977 44.007 45.100 -0.194 0.000 0.825 47 G HN 0.741 nan 8.290 nan 0.000 0.484 48 K N 0.559 120.888 120.400 -0.117 0.000 2.316 48 K HA 0.588 4.897 4.320 -0.018 0.000 0.251 48 K C 0.034 176.587 176.600 -0.080 0.000 0.934 48 K CA -0.687 55.544 56.287 -0.093 0.000 0.802 48 K CB 2.038 34.501 32.500 -0.061 0.000 1.171 48 K HN 0.778 nan 8.250 nan 0.000 0.426 49 T N -0.872 113.630 114.554 -0.087 0.000 2.932 49 T HA 0.034 4.373 4.350 -0.018 0.000 0.312 49 T C 0.824 175.494 174.700 -0.049 0.000 1.071 49 T CA -0.663 61.388 62.100 -0.081 0.000 1.128 49 T CB 0.712 69.512 68.868 -0.113 0.000 0.984 49 T HN 0.616 nan 8.240 nan 0.000 0.549 50 S N 1.507 117.190 115.700 -0.029 0.000 2.652 50 S HA 0.201 4.660 4.470 -0.018 0.000 0.267 50 S C 1.186 175.779 174.600 -0.012 0.000 1.201 50 S CA -0.832 57.362 58.200 -0.009 0.000 0.996 50 S CB 0.424 63.636 63.200 0.019 0.000 1.054 50 S HN 0.729 nan 8.310 nan 0.000 0.561 51 E N 0.738 120.935 120.200 -0.005 0.000 2.273 51 E HA -0.112 4.227 4.350 -0.018 0.000 0.198 51 E C 1.828 178.426 176.600 -0.003 0.000 1.002 51 E CA 1.505 57.904 56.400 -0.003 0.000 0.828 51 E CB -0.459 29.241 29.700 -0.001 0.000 0.747 51 E HN 0.773 nan 8.360 nan 0.000 0.491 52 S N -1.528 114.172 115.700 0.000 0.000 2.557 52 S HA 0.312 4.771 4.470 -0.018 0.000 0.223 52 S C 1.437 176.029 174.600 -0.014 0.000 0.969 52 S CA 0.448 58.649 58.200 0.002 0.000 0.927 52 S CB 0.656 63.867 63.200 0.019 0.000 0.806 52 S HN 0.252 nan 8.310 nan 0.000 0.489 53 G N 0.155 108.934 108.800 -0.034 0.000 2.159 53 G HA2 -0.111 3.838 3.960 -0.018 0.000 0.256 53 G HA3 -0.111 3.838 3.960 -0.018 0.000 0.256 53 G C 0.375 175.227 174.900 -0.080 0.000 0.977 53 G CA -0.177 44.879 45.100 -0.073 0.000 0.652 53 G HN 1.123 nan 8.290 nan 0.000 0.531 54 G N -0.990 107.783 108.800 -0.046 0.000 2.461 54 G HA2 0.769 4.718 3.960 -0.018 0.000 0.329 54 G HA3 0.769 4.718 3.960 -0.018 0.000 0.329 54 G C -0.968 173.877 174.900 -0.092 0.000 1.170 54 G CA -0.463 44.586 45.100 -0.085 0.000 0.935 54 G HN 1.181 nan 8.290 nan 0.000 0.492 55 L N 1.053 122.144 121.223 -0.220 0.000 2.555 55 L HA 0.443 4.772 4.340 -0.018 0.000 0.264 55 L C -0.771 175.933 176.870 -0.277 0.000 0.972 55 L CA -0.739 54.006 54.840 -0.159 0.000 0.876 55 L CB 0.895 42.868 42.059 -0.142 0.000 1.216 55 L HN 0.633 nan 8.230 nan 0.000 0.415 56 H N 3.015 122.041 119.070 -0.073 0.000 2.615 56 H HA 0.595 5.140 4.556 -0.018 0.000 0.346 56 H C 0.751 176.032 175.328 -0.078 0.000 1.200 56 H CA -0.082 55.924 56.048 -0.071 0.000 1.264 56 H CB 1.947 31.674 29.762 -0.058 0.000 1.699 56 H HN 0.812 nan 8.280 nan 0.000 0.567 57 G N 0.795 109.627 108.800 0.052 0.000 2.153 57 G HA2 -0.276 3.673 3.960 -0.018 0.000 0.252 57 G HA3 -0.276 3.673 3.960 -0.018 0.000 0.252 57 G C 1.109 175.974 174.900 -0.059 0.000 0.994 57 G CA 0.606 45.703 45.100 -0.005 0.000 0.698 57 G HN 0.537 nan 8.290 nan 0.000 0.521 58 L N -0.135 121.037 121.223 -0.085 0.000 2.012 58 L HA 0.062 4.391 4.340 -0.018 0.000 0.210 58 L C 1.880 178.663 176.870 -0.145 0.000 1.073 58 L CA 2.169 56.938 54.840 -0.119 0.000 0.748 58 L CB -0.464 41.526 42.059 -0.114 0.000 0.891 58 L HN 0.591 nan 8.230 nan 0.000 0.431 59 T N -4.013 110.467 114.554 -0.123 0.000 2.696 59 T HA 0.486 4.825 4.350 -0.018 0.000 0.291 59 T C -0.390 174.283 174.700 -0.046 0.000 1.095 59 T CA -0.521 61.515 62.100 -0.105 0.000 1.026 59 T CB 1.764 70.636 68.868 0.005 0.000 1.390 59 T HN 0.086 nan 8.240 nan 0.000 0.513 60 T N -1.673 112.889 114.554 0.013 0.000 2.932 60 T HA 0.471 4.810 4.350 -0.018 0.000 0.289 60 T C 0.835 175.613 174.700 0.130 0.000 1.039 60 T CA -0.920 61.208 62.100 0.047 0.000 1.024 60 T CB 1.796 70.685 68.868 0.035 0.000 1.090 60 T HN 0.605 nan 8.240 nan 0.000 0.496 61 E N 0.567 120.843 120.200 0.125 0.000 2.130 61 E HA -0.237 4.102 4.350 -0.018 0.000 0.196 61 E C 1.721 178.434 176.600 0.187 0.000 0.998 61 E CA 1.596 58.105 56.400 0.182 0.000 0.806 61 E CB -0.082 29.696 29.700 0.130 0.000 0.738 61 E HN 0.847 nan 8.360 nan 0.000 0.459 62 E N 1.562 121.843 120.200 0.135 0.000 2.085 62 E HA -0.204 4.135 4.350 -0.018 0.000 0.194 62 E C 1.785 178.481 176.600 0.160 0.000 0.994 62 E CA 1.358 57.829 56.400 0.119 0.000 0.801 62 E CB 0.002 29.749 29.700 0.078 0.000 0.743 62 E HN 0.129 nan 8.360 nan 0.000 0.453 63 E N -0.994 119.331 120.200 0.207 0.000 2.400 63 E HA -0.013 4.326 4.350 -0.018 0.000 0.195 63 E C -0.181 176.731 176.600 0.520 0.000 1.012 63 E CA -0.053 56.522 56.400 0.292 0.000 0.875 63 E CB -0.013 29.799 29.700 0.186 0.000 0.859 63 E HN 0.221 nan 8.360 nan 0.000 0.498 64 F N 2.970 123.093 119.950 0.288 0.000 2.626 64 F HA 0.091 4.606 4.527 -0.019 0.000 0.353 64 F C 0.273 176.160 175.800 0.145 0.000 1.230 64 F CA -1.054 57.094 58.000 0.246 0.000 1.298 64 F CB -0.300 38.777 39.000 0.129 0.000 1.670 64 F HN -0.339 nan 8.300 nan 0.000 0.633 65 V N 0.838 120.765 119.914 0.022 0.000 3.036 65 V HA 0.404 4.513 4.120 -0.018 0.000 0.308 65 V C 0.450 176.421 176.094 -0.206 0.000 1.070 65 V CA -1.096 61.160 62.300 -0.074 0.000 1.056 65 V CB 0.841 32.668 31.823 0.006 0.000 1.084 65 V HN 0.457 nan 8.190 nan 0.000 0.471 66 E N 0.942 121.053 120.200 -0.148 0.000 2.437 66 E HA 0.463 4.802 4.350 -0.018 0.000 0.263 66 E C 0.357 176.872 176.600 -0.143 0.000 1.030 66 E CA 1.114 57.435 56.400 -0.132 0.000 0.934 66 E CB 0.611 30.271 29.700 -0.066 0.000 0.943 66 E HN 1.227 nan 8.360 nan 0.000 0.444 67 G N 1.474 110.183 108.800 -0.152 0.000 2.324 67 G HA2 0.194 4.143 3.960 -0.018 0.000 0.293 67 G HA3 0.194 4.143 3.960 -0.018 0.000 0.293 67 G C -1.366 173.351 174.900 -0.304 0.000 1.297 67 G CA -1.056 43.873 45.100 -0.285 0.000 0.853 67 G HN 0.394 nan 8.290 nan 0.000 0.535 68 I N 0.543 120.873 120.570 -0.400 0.000 2.359 68 I HA 0.518 4.677 4.170 -0.018 0.000 0.294 68 I C -0.850 175.028 176.117 -0.398 0.000 0.987 68 I CA -0.661 60.476 61.300 -0.272 0.000 1.225 68 I CB 1.411 39.324 38.000 -0.146 0.000 1.366 68 I HN 0.408 nan 8.210 nan 0.000 0.466 69 Y N 4.304 124.398 120.300 -0.344 0.000 2.524 69 Y HA 0.506 5.044 4.550 -0.019 0.000 0.344 69 Y C -0.144 175.614 175.900 -0.237 0.000 1.012 69 Y CA -0.928 56.986 58.100 -0.311 0.000 1.068 69 Y CB 2.020 40.066 38.460 -0.690 0.000 1.249 69 Y HN 0.398 nan 8.280 nan 0.000 0.468 70 K N 1.539 121.944 120.400 0.009 0.000 2.426 70 K HA 0.744 5.053 4.320 -0.018 0.000 0.254 70 K C -2.151 174.503 176.600 0.089 0.000 0.936 70 K CA -0.573 55.617 56.287 -0.161 0.000 0.801 70 K CB 1.380 33.358 32.500 -0.870 0.000 1.139 70 K HN 0.506 nan 8.250 nan 0.000 0.424 71 V N 4.079 124.073 119.914 0.133 0.000 2.370 71 V HA 0.321 4.430 4.120 -0.018 0.000 0.283 71 V C -0.588 175.555 176.094 0.082 0.000 1.023 71 V CA -0.630 61.750 62.300 0.133 0.000 0.857 71 V CB 1.374 33.289 31.823 0.153 0.000 0.985 71 V HN 0.833 nan 8.190 nan 0.000 0.443 72 E N 5.000 125.249 120.200 0.082 0.000 2.158 72 E HA 0.569 4.908 4.350 -0.018 0.000 0.271 72 E C -1.148 175.463 176.600 0.019 0.000 0.911 72 E CA -0.535 55.877 56.400 0.020 0.000 0.767 72 E CB 2.569 32.205 29.700 -0.107 0.000 1.120 72 E HN 0.548 nan 8.360 nan 0.000 0.405 73 I N 2.231 122.799 120.570 -0.004 0.000 2.362 73 I HA 0.103 4.262 4.170 -0.018 0.000 0.289 73 I C -0.175 175.950 176.117 0.013 0.000 0.994 73 I CA -0.695 60.584 61.300 -0.034 0.000 1.158 73 I CB 1.311 39.241 38.000 -0.117 0.000 1.315 73 I HN 0.410 nan 8.210 nan 0.000 0.451 74 D N 4.714 125.134 120.400 0.034 0.000 2.558 74 D HA 0.040 4.669 4.640 -0.018 0.000 0.221 74 D C 1.361 177.710 176.300 0.082 0.000 1.143 74 D CA -0.257 53.794 54.000 0.084 0.000 1.010 74 D CB 0.629 41.483 40.800 0.091 0.000 1.068 74 D HN 0.657 nan 8.370 nan 0.000 0.511 75 T N 0.062 114.677 114.554 0.101 0.000 2.951 75 T HA -0.132 4.207 4.350 -0.018 0.000 0.268 75 T C 1.760 176.632 174.700 0.286 0.000 1.073 75 T CA 0.718 62.904 62.100 0.144 0.000 1.134 75 T CB -0.016 68.984 68.868 0.220 0.000 0.884 75 T HN 0.289 nan 8.240 nan 0.000 0.479 76 K N 1.240 121.791 120.400 0.251 0.000 2.026 76 K HA -0.069 4.240 4.320 -0.018 0.000 0.208 76 K C 2.511 179.235 176.600 0.207 0.000 1.048 76 K CA 1.461 57.900 56.287 0.253 0.000 0.929 76 K CB -0.324 32.265 32.500 0.148 0.000 0.713 76 K HN 0.328 nan 8.250 nan 0.000 0.439 77 S N 0.118 115.906 115.700 0.146 0.000 2.382 77 S HA -0.184 4.275 4.470 -0.018 0.000 0.228 77 S C 1.576 176.224 174.600 0.080 0.000 1.027 77 S CA 1.304 59.564 58.200 0.100 0.000 0.991 77 S CB -0.507 62.742 63.200 0.081 0.000 0.823 77 S HN 0.426 nan 8.310 nan 0.000 0.469 78 Y N 0.898 121.159 120.300 -0.066 0.000 2.070 78 Y HA -0.206 4.332 4.550 -0.019 0.000 0.280 78 Y C 1.919 177.709 175.900 -0.183 0.000 1.148 78 Y CA 1.365 59.338 58.100 -0.211 0.000 1.125 78 Y CB -0.648 37.560 38.460 -0.419 0.000 0.975 78 Y HN 0.275 nan 8.280 nan 0.000 0.492 79 W N 0.727 122.023 121.300 -0.007 0.000 2.381 79 W HA -0.090 4.562 4.660 -0.014 0.000 0.301 79 W C 2.432 178.903 176.519 -0.081 0.000 1.205 79 W CA 1.119 58.418 57.345 -0.077 0.000 1.285 79 W CB -0.194 29.314 29.460 0.080 0.000 1.133 79 W HN -0.125 nan 8.180 nan 0.000 0.521 80 K N 0.088 120.606 120.400 0.196 0.000 2.147 80 K HA -0.118 4.191 4.320 -0.018 0.000 0.205 80 K C 2.127 178.752 176.600 0.042 0.000 1.049 80 K CA 1.310 57.665 56.287 0.113 0.000 0.936 80 K CB -0.422 32.132 32.500 0.090 0.000 0.722 80 K HN 0.127 nan 8.250 nan 0.000 0.446 81 A N 0.941 123.751 122.820 -0.017 0.000 2.066 81 A HA -0.026 4.283 4.320 -0.018 0.000 0.218 81 A C 1.792 179.333 177.584 -0.071 0.000 1.157 81 A CA 0.844 52.851 52.037 -0.050 0.000 0.670 81 A CB -0.241 18.712 19.000 -0.078 0.000 0.804 81 A HN 0.159 nan 8.150 nan 0.000 0.453 82 L N -1.192 119.973 121.223 -0.096 0.000 2.592 82 L HA 0.211 4.540 4.340 -0.018 0.000 0.227 82 L C 1.508 178.391 176.870 0.020 0.000 1.127 82 L CA 0.461 55.258 54.840 -0.071 0.000 0.884 82 L CB -0.274 41.698 42.059 -0.145 0.000 1.065 82 L HN 0.531 nan 8.230 nan 0.000 0.457 83 G N 1.493 110.317 108.800 0.040 0.000 2.176 83 G HA2 -0.284 3.665 3.960 -0.018 0.000 0.252 83 G HA3 -0.284 3.665 3.960 -0.018 0.000 0.252 83 G C -0.046 174.902 174.900 0.080 0.000 1.024 83 G CA 0.022 45.155 45.100 0.054 0.000 0.755 83 G HN 0.338 nan 8.290 nan 0.000 0.507 84 I N 0.649 121.297 120.570 0.130 0.000 2.436 84 I HA 0.425 4.584 4.170 -0.018 0.000 0.289 84 I C 0.469 176.657 176.117 0.118 0.000 1.010 84 I CA -0.778 60.599 61.300 0.129 0.000 1.098 84 I CB 2.119 40.242 38.000 0.206 0.000 1.266 84 I HN 0.101 nan 8.210 nan 0.000 0.434 85 S N 8.033 123.776 115.700 0.072 0.000 2.455 85 S HA 0.401 4.860 4.470 -0.018 0.000 0.278 85 S C -2.194 172.430 174.600 0.040 0.000 1.216 85 S CA -1.020 57.228 58.200 0.081 0.000 1.055 85 S CB 0.320 63.583 63.200 0.104 0.000 0.939 85 S HN 0.375 nan 8.310 nan 0.000 0.494 86 P HA 0.305 nan 4.420 nan 0.000 0.285 86 P C 0.062 177.199 177.300 -0.271 0.000 1.280 86 P CA -0.686 62.328 63.100 -0.142 0.000 0.862 86 P CB 1.029 32.790 31.700 0.101 0.000 1.153 87 F N 0.947 120.469 119.950 -0.712 0.000 2.343 87 F HA 0.173 4.697 4.527 -0.005 0.000 0.286 87 F C 0.810 176.317 175.800 -0.489 0.000 1.057 87 F CA 0.681 58.157 58.000 -0.874 0.000 1.365 87 F CB -0.614 37.502 39.000 -1.472 0.000 1.114 87 F HN 0.278 nan 8.300 nan 0.000 0.545 88 H N 0.930 119.872 119.070 -0.213 0.000 2.551 88 H HA 0.151 4.694 4.556 -0.022 0.000 0.358 88 H C 1.255 176.489 175.328 -0.157 0.000 1.151 88 H CA 0.069 55.985 56.048 -0.220 0.000 1.374 88 H CB 0.678 30.494 29.762 0.090 0.000 1.473 88 H HN 0.084 nan 8.280 nan 0.000 0.574 89 E N 1.397 121.541 120.200 -0.093 0.000 2.047 89 E HA -0.089 4.250 4.350 -0.018 0.000 0.191 89 E C 0.444 177.100 176.600 0.092 0.000 0.987 89 E CA 1.312 57.690 56.400 -0.037 0.000 0.799 89 E CB 0.099 29.741 29.700 -0.097 0.000 0.752 89 E HN 0.769 nan 8.360 nan 0.000 0.449 90 H N -3.002 116.106 119.070 0.064 0.000 2.981 90 H HA 0.687 5.233 4.556 -0.016 0.000 0.327 90 H C -1.249 174.040 175.328 -0.066 0.000 1.342 90 H CA -0.814 55.240 56.048 0.010 0.000 1.123 90 H CB 1.039 30.796 29.762 -0.008 0.000 1.851 90 H HN -0.017 nan 8.280 nan 0.000 0.531 91 A N 0.905 123.674 122.820 -0.084 0.000 2.312 91 A HA 0.524 4.833 4.320 -0.018 0.000 0.328 91 A C -0.463 177.075 177.584 -0.076 0.000 1.158 91 A CA -0.690 51.059 52.037 -0.480 0.000 0.821 91 A CB 1.036 19.317 19.000 -1.198 0.000 1.170 91 A HN 0.672 nan 8.150 nan 0.000 0.490 92 E N 0.502 120.713 120.200 0.019 0.000 2.293 92 E HA 0.542 4.881 4.350 -0.018 0.000 0.270 92 E C -1.625 175.044 176.600 0.116 0.000 0.879 92 E CA -0.784 55.683 56.400 0.111 0.000 0.756 92 E CB 2.445 32.230 29.700 0.142 0.000 1.208 92 E HN 0.326 nan 8.360 nan 0.000 0.428 93 V N 2.547 122.532 119.914 0.118 0.000 2.443 93 V HA 0.344 4.453 4.120 -0.018 0.000 0.293 93 V C -0.551 175.695 176.094 0.253 0.000 1.021 93 V CA -0.779 61.636 62.300 0.191 0.000 0.848 93 V CB 1.703 33.635 31.823 0.182 0.000 0.998 93 V HN 0.410 nan 8.190 nan 0.000 0.424 94 V N 6.417 126.485 119.914 0.256 0.000 2.540 94 V HA 0.764 4.873 4.120 -0.018 0.000 0.302 94 V C -0.631 175.669 176.094 0.343 0.000 1.035 94 V CA -0.552 61.876 62.300 0.214 0.000 0.873 94 V CB 1.483 33.388 31.823 0.136 0.000 0.992 94 V HN 0.848 nan 8.190 nan 0.000 0.428 95 F N 0.976 121.025 119.950 0.166 0.000 2.693 95 F HA 0.760 5.275 4.527 -0.019 0.000 0.309 95 F C -0.568 175.329 175.800 0.162 0.000 1.129 95 F CA -0.843 57.248 58.000 0.152 0.000 0.948 95 F CB 1.442 40.528 39.000 0.144 0.000 1.315 95 F HN 0.246 nan 8.300 nan 0.000 0.447 96 T N 2.056 116.757 114.554 0.244 0.000 2.799 96 T HA 0.706 5.045 4.350 -0.018 0.000 0.286 96 T C -0.153 174.697 174.700 0.250 0.000 0.973 96 T CA -0.182 61.985 62.100 0.112 0.000 1.035 96 T CB 1.208 70.138 68.868 0.103 0.000 0.932 96 T HN 0.908 nan 8.240 nan 0.000 0.469 97 A N 4.135 127.008 122.820 0.088 0.000 2.289 97 A HA 0.524 4.833 4.320 -0.018 0.000 0.298 97 A C 0.203 177.840 177.584 0.087 0.000 1.208 97 A CA -0.616 51.456 52.037 0.058 0.000 0.845 97 A CB 0.221 18.950 19.000 -0.453 0.000 1.125 97 A HN 0.824 nan 8.150 nan 0.000 0.517 98 N N 1.589 120.429 118.700 0.234 0.000 2.346 98 N HA 0.154 4.883 4.740 -0.018 0.000 0.289 98 N C -0.797 174.810 175.510 0.160 0.000 1.027 98 N CA -0.518 52.622 53.050 0.150 0.000 0.864 98 N CB 1.741 40.318 38.487 0.151 0.000 1.370 98 N HN 0.593 nan 8.380 nan 0.000 0.481 99 D N 0.732 121.189 120.400 0.096 0.000 2.312 99 D HA -0.020 4.609 4.640 -0.018 0.000 0.211 99 D C 1.403 177.748 176.300 0.075 0.000 0.964 99 D CA 0.848 54.904 54.000 0.094 0.000 0.877 99 D CB 0.304 41.141 40.800 0.062 0.000 0.924 99 D HN 0.363 nan 8.370 nan 0.000 0.515 100 S N -0.118 115.621 115.700 0.065 0.000 2.400 100 S HA -0.046 4.413 4.470 -0.018 0.000 0.232 100 S C 1.360 175.982 174.600 0.037 0.000 1.025 100 S CA 1.077 59.304 58.200 0.046 0.000 0.993 100 S CB -0.184 63.041 63.200 0.042 0.000 0.808 100 S HN 0.381 nan 8.310 nan 0.000 0.478 101 G N 1.274 110.099 108.800 0.041 0.000 2.543 101 G HA2 0.497 4.446 3.960 -0.018 0.000 0.267 101 G HA3 0.497 4.446 3.960 -0.018 0.000 0.267 101 G C -2.715 172.171 174.900 -0.023 0.000 1.406 101 G CA -1.139 43.962 45.100 0.001 0.000 1.048 101 G HN 0.157 nan 8.290 nan 0.000 0.548 102 P HA 0.210 nan 4.420 nan 0.000 0.271 102 P C 0.443 177.678 177.300 -0.108 0.000 1.233 102 P CA -0.257 62.794 63.100 -0.083 0.000 0.789 102 P CB 0.896 32.528 31.700 -0.114 0.000 0.951 103 R N 1.070 121.542 120.500 -0.046 0.000 2.064 103 R HA 0.072 4.401 4.340 -0.018 0.000 0.221 103 R C 0.989 177.319 176.300 0.050 0.000 1.136 103 R CA 0.563 56.690 56.100 0.044 0.000 0.980 103 R CB -0.310 30.034 30.300 0.073 0.000 0.876 103 R HN 0.228 nan 8.270 nan 0.000 0.437 104 R N 0.507 120.993 120.500 -0.022 0.000 2.389 104 R HA 0.084 4.413 4.340 -0.018 0.000 0.295 104 R C -1.334 174.907 176.300 -0.098 0.000 1.075 104 R CA -0.288 55.817 56.100 0.007 0.000 1.005 104 R CB 0.371 30.665 30.300 -0.010 0.000 0.987 104 R HN 0.219 nan 8.270 nan 0.000 0.452 105 Y N 2.126 122.400 120.300 -0.044 0.000 2.328 105 Y HA 0.267 4.805 4.550 -0.019 0.000 0.337 105 Y C 0.050 175.865 175.900 -0.142 0.000 0.966 105 Y CA -0.436 57.608 58.100 -0.092 0.000 1.136 105 Y CB 2.390 40.797 38.460 -0.090 0.000 1.170 105 Y HN 0.495 nan 8.280 nan 0.000 0.470 106 T N 5.270 119.808 114.554 -0.026 0.000 2.797 106 T HA 0.523 4.862 4.350 -0.018 0.000 0.279 106 T C -0.576 174.074 174.700 -0.084 0.000 0.991 106 T CA -0.530 61.530 62.100 -0.067 0.000 0.979 106 T CB 0.639 69.464 68.868 -0.072 0.000 0.943 106 T HN 0.228 nan 8.240 nan 0.000 0.444 107 I N 3.149 123.660 120.570 -0.098 0.000 2.382 107 I HA 0.555 4.714 4.170 -0.018 0.000 0.285 107 I C 0.252 176.324 176.117 -0.076 0.000 1.007 107 I CA -1.082 60.158 61.300 -0.100 0.000 1.142 107 I CB 0.668 38.611 38.000 -0.095 0.000 1.289 107 I HN 0.680 nan 8.210 nan 0.000 0.453 108 A N 5.473 128.259 122.820 -0.056 0.000 2.317 108 A HA 0.943 5.252 4.320 -0.018 0.000 0.327 108 A C -0.363 177.209 177.584 -0.021 0.000 1.178 108 A CA -0.474 51.536 52.037 -0.044 0.000 0.817 108 A CB 1.384 20.364 19.000 -0.033 0.000 1.189 108 A HN 0.807 nan 8.150 nan 0.000 0.489 109 A N 1.476 124.279 122.820 -0.028 0.000 2.393 109 A HA 0.687 4.997 4.320 -0.018 0.000 0.306 109 A C -1.323 176.271 177.584 0.016 0.000 1.050 109 A CA -0.426 51.611 52.037 -0.000 0.000 0.724 109 A CB 1.265 20.227 19.000 -0.063 0.000 1.248 109 A HN 1.697 nan 8.150 nan 0.000 0.424 110 L N 3.120 124.394 121.223 0.085 0.000 2.319 110 L HA 0.682 5.012 4.340 -0.018 0.000 0.281 110 L C -1.398 175.584 176.870 0.187 0.000 1.005 110 L CA -0.221 54.680 54.840 0.102 0.000 0.828 110 L CB 0.989 43.106 42.059 0.096 0.000 1.227 110 L HN 0.613 nan 8.230 nan 0.000 0.415 111 L N 4.486 125.836 121.223 0.211 0.000 2.295 111 L HA 0.692 5.021 4.340 -0.018 0.000 0.285 111 L C -0.066 177.158 176.870 0.591 0.000 1.035 111 L CA -0.369 54.711 54.840 0.400 0.000 0.806 111 L CB 1.639 43.896 42.059 0.330 0.000 1.214 111 L HN 0.666 nan 8.230 nan 0.000 0.426 112 S N 2.026 118.028 115.700 0.502 0.000 2.632 112 S HA 0.464 4.923 4.470 -0.018 0.000 0.289 112 S C -2.093 172.442 174.600 -0.109 0.000 1.115 112 S CA -1.044 57.289 58.200 0.222 0.000 0.889 112 S CB 2.276 65.551 63.200 0.125 0.000 1.116 112 S HN 0.359 nan 8.310 nan 0.000 0.486 113 P HA -0.020 nan 4.420 nan 0.000 0.218 113 P C -0.017 177.221 177.300 -0.102 0.000 1.149 113 P CA 1.296 63.968 63.100 -0.714 0.000 0.817 113 P CB 0.055 31.457 31.700 -0.497 0.000 0.785 114 Y N -1.941 118.309 120.300 -0.083 0.000 2.682 114 Y HA 0.469 5.007 4.550 -0.021 0.000 0.251 114 Y C 0.638 176.592 175.900 0.090 0.000 1.172 114 Y CA -0.236 57.846 58.100 -0.030 0.000 1.186 114 Y CB 0.517 38.861 38.460 -0.194 0.000 1.216 114 Y HN -0.184 nan 8.280 nan 0.000 0.540 115 S N 0.014 115.910 115.700 0.327 0.000 2.570 115 S HA 0.712 5.171 4.470 -0.018 0.000 0.270 115 S C -1.871 172.892 174.600 0.271 0.000 1.149 115 S CA -0.456 57.887 58.200 0.240 0.000 0.837 115 S CB 1.000 64.263 63.200 0.104 0.000 1.124 115 S HN 0.179 nan 8.310 nan 0.000 0.465 116 Y N -0.234 120.109 120.300 0.071 0.000 2.609 116 Y HA 0.804 5.348 4.550 -0.009 0.000 0.336 116 Y C -0.716 175.199 175.900 0.026 0.000 1.129 116 Y CA -0.787 57.340 58.100 0.044 0.000 1.040 116 Y CB 0.887 39.345 38.460 -0.003 0.000 1.310 116 Y HN 0.691 nan 8.280 nan 0.000 0.460 117 S N 0.902 116.742 115.700 0.235 0.000 2.566 117 S HA 0.848 5.307 4.470 -0.018 0.000 0.298 117 S C -1.061 173.667 174.600 0.214 0.000 1.083 117 S CA -0.402 57.882 58.200 0.139 0.000 0.978 117 S CB 2.044 65.285 63.200 0.069 0.000 1.073 117 S HN 1.146 nan 8.310 nan 0.000 0.491 118 T N 0.897 115.545 114.554 0.158 0.000 2.933 118 T HA 0.657 4.997 4.350 -0.018 0.000 0.305 118 T C -1.108 173.630 174.700 0.064 0.000 1.092 118 T CA -0.260 61.915 62.100 0.125 0.000 1.008 118 T CB 1.875 70.840 68.868 0.161 0.000 1.102 118 T HN 0.888 nan 8.240 nan 0.000 0.469 119 T N 1.967 116.538 114.554 0.029 0.000 2.906 119 T HA 0.812 5.151 4.350 -0.018 0.000 0.295 119 T C -1.304 173.379 174.700 -0.029 0.000 1.075 119 T CA -0.352 61.751 62.100 0.004 0.000 1.005 119 T CB 1.324 70.193 68.868 0.001 0.000 1.136 119 T HN 0.945 nan 8.240 nan 0.000 0.498 120 A N 2.328 125.121 122.820 -0.044 0.000 2.342 120 A HA 0.757 5.066 4.320 -0.018 0.000 0.323 120 A C -1.047 176.494 177.584 -0.072 0.000 1.125 120 A CA -0.558 51.431 52.037 -0.080 0.000 0.785 120 A CB 1.285 20.215 19.000 -0.117 0.000 1.221 120 A HN 0.710 nan 8.150 nan 0.000 0.463 121 V N 2.801 122.665 119.914 -0.082 0.000 2.378 121 V HA 0.455 4.564 4.120 -0.018 0.000 0.288 121 V C -0.496 175.518 176.094 -0.133 0.000 1.016 121 V CA -0.517 61.731 62.300 -0.086 0.000 0.840 121 V CB 1.211 32.996 31.823 -0.064 0.000 0.994 121 V HN 0.601 nan 8.190 nan 0.000 0.431 122 V N 4.703 124.514 119.914 -0.171 0.000 2.350 122 V HA 0.669 4.778 4.120 -0.018 0.000 0.285 122 V C 0.275 176.250 176.094 -0.199 0.000 1.014 122 V CA -0.222 61.904 62.300 -0.291 0.000 0.831 122 V CB 1.606 33.186 31.823 -0.405 0.000 1.000 122 V HN 1.034 nan 8.190 nan 0.000 0.433 123 T N 1.298 115.751 114.554 -0.167 0.000 2.901 123 T HA 0.662 5.001 4.350 -0.018 0.000 0.293 123 T C -0.581 174.073 174.700 -0.078 0.000 1.084 123 T CA -0.865 61.176 62.100 -0.098 0.000 1.008 123 T CB 2.567 71.396 68.868 -0.066 0.000 1.170 123 T HN 0.360 nan 8.240 nan 0.000 0.509 124 N N 0.000 118.671 118.700 -0.048 0.000 1.763 124 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 124 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 124 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667