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_H 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 0.000 175.029 174.990 0.064 0.000 1.270 10 C CA 0.000 59.066 59.018 0.080 0.000 1.963 10 C CB 0.000 27.849 27.740 0.181 0.000 2.134 11 P HA 0.120 nan 4.420 nan 0.000 0.226 11 P C -0.010 177.337 177.300 0.079 0.000 1.161 11 P CA 0.517 63.688 63.100 0.119 0.000 0.804 11 P CB 0.502 32.318 31.700 0.194 0.000 0.829 12 L N 0.251 121.381 121.223 -0.155 0.000 2.342 12 L HA 0.567 4.907 4.340 -0.000 0.000 0.276 12 L C -0.808 175.979 176.870 -0.139 0.000 0.997 12 L CA -0.594 54.120 54.840 -0.210 0.000 0.838 12 L CB 1.412 43.109 42.059 -0.603 0.000 1.224 12 L HN -0.200 nan 8.230 nan 0.000 0.416 13 M N 4.798 124.341 119.600 -0.095 0.000 2.591 13 M HA 0.630 5.110 4.480 -0.000 0.000 0.306 13 M C -1.640 174.570 176.300 -0.150 0.000 1.190 13 M CA -0.695 54.509 55.300 -0.159 0.000 0.889 13 M CB 2.430 34.925 32.600 -0.174 0.000 1.728 13 M HN 0.302 nan 8.290 nan 0.000 0.458 14 V N 3.703 123.504 119.914 -0.188 0.000 2.443 14 V HA 0.440 4.560 4.120 -0.000 0.000 0.293 14 V C -0.341 175.656 176.094 -0.161 0.000 1.021 14 V CA -0.940 61.271 62.300 -0.149 0.000 0.848 14 V CB 1.754 33.501 31.823 -0.127 0.000 0.998 14 V HN 0.720 nan 8.190 nan 0.000 0.424 15 K N 3.625 123.948 120.400 -0.128 0.000 2.240 15 K HA 0.684 5.004 4.320 -0.000 0.000 0.271 15 K C -1.065 175.471 176.600 -0.107 0.000 1.018 15 K CA -0.389 55.830 56.287 -0.113 0.000 0.874 15 K CB 1.760 34.209 32.500 -0.085 0.000 1.098 15 K HN 0.554 nan 8.250 nan 0.000 0.458 16 V N 5.773 125.610 119.914 -0.128 0.000 2.435 16 V HA 0.490 4.610 4.120 -0.000 0.000 0.290 16 V C -0.070 175.940 176.094 -0.139 0.000 1.030 16 V CA -0.921 61.288 62.300 -0.152 0.000 0.881 16 V CB 1.345 33.028 31.823 -0.233 0.000 0.983 16 V HN 0.637 nan 8.190 nan 0.000 0.445 17 L N 2.899 124.059 121.223 -0.105 0.000 2.354 17 L HA 0.658 4.998 4.340 -0.000 0.000 0.264 17 L C -0.868 175.977 176.870 -0.042 0.000 1.008 17 L CA -0.613 54.190 54.840 -0.062 0.000 0.819 17 L CB 2.387 44.437 42.059 -0.014 0.000 1.339 17 L HN 0.578 nan 8.230 nan 0.000 0.420 18 D N 0.889 121.294 120.400 0.009 0.000 2.381 18 D HA 0.425 5.065 4.640 -0.000 0.000 0.235 18 D C 0.154 176.563 176.300 0.181 0.000 1.068 18 D CA -0.337 53.731 54.000 0.114 0.000 0.832 18 D CB 2.306 43.186 40.800 0.133 0.000 1.101 18 D HN 0.614 nan 8.370 nan 0.000 0.515 19 A N 3.337 126.305 122.820 0.246 0.000 2.238 19 A HA 0.101 4.421 4.320 -0.000 0.000 0.210 19 A C 1.863 179.554 177.584 0.179 0.000 1.179 19 A CA 0.182 52.324 52.037 0.175 0.000 0.827 19 A CB 0.195 19.291 19.000 0.159 0.000 0.856 19 A HN 0.471 nan 8.150 nan 0.000 0.488 20 V N -0.117 119.955 119.914 0.263 0.000 2.407 20 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 20 V C 2.447 178.645 176.094 0.173 0.000 1.041 20 V CA 2.038 64.471 62.300 0.222 0.000 1.040 20 V CB -0.560 31.451 31.823 0.315 0.000 0.671 20 V HN 0.553 nan 8.190 nan 0.000 0.455 21 R N -0.318 120.293 120.500 0.186 0.000 2.254 21 R HA 0.329 4.669 4.340 -0.000 0.000 0.193 21 R C 1.424 177.781 176.300 0.094 0.000 0.929 21 R CA 0.671 56.848 56.100 0.129 0.000 1.038 21 R CB 0.355 30.733 30.300 0.130 0.000 1.009 21 R HN 0.512 nan 8.270 nan 0.000 0.512 22 G N 1.749 110.607 108.800 0.096 0.000 2.248 22 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.263 22 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.263 22 G C -0.174 174.758 174.900 0.053 0.000 1.082 22 G CA 0.343 45.483 45.100 0.067 0.000 0.863 22 G HN 0.439 nan 8.290 nan 0.000 0.495 23 S N -2.044 113.690 115.700 0.057 0.000 2.671 23 S HA 0.866 5.336 4.470 -0.000 0.000 0.277 23 S C -3.202 171.411 174.600 0.022 0.000 1.165 23 S CA -1.523 56.700 58.200 0.038 0.000 0.822 23 S CB 2.509 65.734 63.200 0.042 0.000 1.150 23 S HN 0.076 nan 8.310 nan 0.000 0.479 24 P HA 0.369 nan 4.420 nan 0.000 0.268 24 P C -1.107 176.174 177.300 -0.030 0.000 1.208 24 P CA -0.034 63.053 63.100 -0.023 0.000 0.777 24 P CB 0.256 31.946 31.700 -0.016 0.000 0.875 25 A N 3.512 126.264 122.820 -0.114 0.000 2.252 25 A HA 0.489 4.809 4.320 -0.000 0.000 0.309 25 A C -0.194 177.330 177.584 -0.100 0.000 1.285 25 A CA -0.484 51.427 52.037 -0.211 0.000 0.900 25 A CB -0.376 18.219 19.000 -0.675 0.000 1.157 25 A HN 0.468 nan 8.150 nan 0.000 0.536 26 I N 2.333 122.960 120.570 0.095 0.000 2.377 26 I HA 0.260 4.430 4.170 -0.000 0.000 0.293 26 I C 0.590 176.744 176.117 0.063 0.000 0.987 26 I CA -0.274 61.053 61.300 0.047 0.000 1.185 26 I CB 1.423 39.446 38.000 0.039 0.000 1.341 26 I HN 0.886 nan 8.210 nan 0.000 0.455 27 N N 3.563 122.266 118.700 0.005 0.000 2.815 27 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 27 N C -1.173 174.340 175.510 0.005 0.000 1.114 27 N CA 0.346 53.397 53.050 0.002 0.000 0.717 27 N CB -0.777 37.718 38.487 0.013 0.000 1.074 27 N HN 0.266 nan 8.380 nan 0.000 0.555 28 V N 0.317 120.203 119.914 -0.047 0.000 2.509 28 V HA 0.746 4.866 4.120 -0.000 0.000 0.284 28 V C 1.032 177.051 176.094 -0.125 0.000 1.047 28 V CA -0.433 61.815 62.300 -0.086 0.000 0.952 28 V CB 1.484 33.172 31.823 -0.226 0.000 0.988 28 V HN 0.406 nan 8.190 nan 0.000 0.469 29 A N 4.885 127.626 122.820 -0.133 0.000 2.354 29 A HA 0.654 4.974 4.320 -0.000 0.000 0.281 29 A C -0.422 176.945 177.584 -0.361 0.000 1.174 29 A CA -0.259 51.640 52.037 -0.230 0.000 0.828 29 A CB 0.294 19.185 19.000 -0.181 0.000 1.099 29 A HN 0.712 nan 8.150 nan 0.000 0.516 30 V N 4.525 124.182 119.914 -0.428 0.000 2.540 30 V HA 0.424 4.544 4.120 -0.000 0.000 0.302 30 V C -0.749 175.059 176.094 -0.476 0.000 1.035 30 V CA -0.689 61.380 62.300 -0.386 0.000 0.873 30 V CB 1.614 33.315 31.823 -0.203 0.000 0.992 30 V HN 0.887 nan 8.190 nan 0.000 0.428 31 H N 2.922 121.962 119.070 -0.051 0.000 2.800 31 H HA 0.525 5.081 4.556 -0.000 0.000 0.322 31 H C -0.575 174.650 175.328 -0.171 0.000 0.979 31 H CA -0.447 55.513 56.048 -0.146 0.000 1.277 31 H CB 1.942 31.686 29.762 -0.031 0.000 1.484 31 H HN 0.420 nan 8.280 nan 0.000 0.512 32 V N 4.087 123.931 119.914 -0.116 0.000 2.785 32 V HA 0.384 4.504 4.120 -0.000 0.000 0.300 32 V C -0.147 175.755 176.094 -0.321 0.000 1.062 32 V CA -0.285 62.000 62.300 -0.025 0.000 1.029 32 V CB 0.706 32.628 31.823 0.166 0.000 1.024 32 V HN 0.455 nan 8.190 nan 0.000 0.477 33 F N 1.828 121.868 119.950 0.149 0.000 2.601 33 F HA 0.636 5.163 4.527 -0.000 0.000 0.309 33 F C -0.074 175.872 175.800 0.242 0.000 1.089 33 F CA -0.742 57.376 58.000 0.197 0.000 0.940 33 F CB 1.844 40.870 39.000 0.042 0.000 1.273 33 F HN 0.299 nan 8.300 nan 0.000 0.450 34 R N 2.438 123.211 120.500 0.454 0.000 2.562 34 R HA 0.400 4.740 4.340 -0.000 0.000 0.298 34 R C -0.971 175.441 176.300 0.186 0.000 0.961 34 R CA -0.800 55.337 56.100 0.060 0.000 0.881 34 R CB 1.964 32.162 30.300 -0.170 0.000 1.159 34 R HN 0.797 nan 8.270 nan 0.000 0.450 35 K N 2.408 122.748 120.400 -0.100 0.000 2.339 35 K HA 0.237 4.557 4.320 -0.000 0.000 0.286 35 K C -0.406 176.016 176.600 -0.296 0.000 1.050 35 K CA -0.080 55.911 56.287 -0.492 0.000 0.956 35 K CB 1.018 32.922 32.500 -0.993 0.000 0.990 35 K HN 0.672 nan 8.250 nan 0.000 0.475 36 A N 3.301 125.987 122.820 -0.224 0.000 2.259 36 A HA 0.429 4.749 4.320 -0.000 0.000 0.278 36 A C 1.223 178.719 177.584 -0.147 0.000 1.107 36 A CA 0.422 52.381 52.037 -0.129 0.000 0.828 36 A CB 0.434 19.396 19.000 -0.063 0.000 1.111 36 A HN 0.950 nan 8.150 nan 0.000 0.498 37 A N 0.595 123.357 122.820 -0.096 0.000 1.881 37 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 37 A C 1.362 178.886 177.584 -0.100 0.000 1.215 37 A CA 2.428 54.413 52.037 -0.087 0.000 0.648 37 A CB -1.071 17.896 19.000 -0.055 0.000 0.832 37 A HN 0.914 nan 8.150 nan 0.000 0.455 38 D N -1.034 119.311 120.400 -0.092 0.000 2.371 38 D HA 0.120 4.760 4.640 -0.000 0.000 0.234 38 D C -0.441 175.780 176.300 -0.131 0.000 1.049 38 D CA 0.749 54.693 54.000 -0.094 0.000 0.907 38 D CB -0.799 39.961 40.800 -0.068 0.000 0.891 38 D HN 0.500 nan 8.370 nan 0.000 0.531 39 D N -0.653 119.634 120.400 -0.189 0.000 2.835 39 D HA -0.141 4.499 4.640 -0.000 0.000 0.230 39 D C -0.372 175.736 176.300 -0.320 0.000 1.130 39 D CA 1.386 55.222 54.000 -0.275 0.000 0.738 39 D CB -1.648 39.018 40.800 -0.225 0.000 1.090 39 D HN 0.562 nan 8.370 nan 0.000 0.433 40 T N -4.192 110.190 114.554 -0.287 0.000 2.940 40 T HA 0.659 5.009 4.350 -0.000 0.000 0.288 40 T C -0.367 174.172 174.700 -0.269 0.000 1.045 40 T CA -0.926 61.027 62.100 -0.245 0.000 1.018 40 T CB 1.328 70.142 68.868 -0.090 0.000 1.151 40 T HN 0.198 nan 8.240 nan 0.000 0.529 41 W N 0.844 122.116 121.300 -0.046 0.000 2.316 41 W HA 0.546 5.206 4.660 -0.000 0.000 0.308 41 W C 0.133 176.721 176.519 0.116 0.000 1.106 41 W CA -0.498 56.836 57.345 -0.017 0.000 1.262 41 W CB 1.070 30.427 29.460 -0.172 0.000 1.233 41 W HN 0.669 nan 8.180 nan 0.000 0.447 42 E N 4.953 125.432 120.200 0.464 0.000 2.133 42 E HA 0.289 4.639 4.350 -0.000 0.000 0.274 42 E C -2.208 174.679 176.600 0.478 0.000 0.930 42 E CA -2.220 54.412 56.400 0.388 0.000 0.770 42 E CB 1.062 30.900 29.700 0.230 0.000 1.104 42 E HN -0.037 nan 8.360 nan 0.000 0.403 43 P HA -0.130 nan 4.420 nan 0.000 0.257 43 P C -0.788 176.550 177.300 0.064 0.000 1.162 43 P CA 0.652 63.779 63.100 0.044 0.000 0.762 43 P CB 0.228 31.948 31.700 0.033 0.000 0.753 44 F N 4.270 124.107 119.950 -0.190 0.000 2.539 44 F HA 0.550 5.077 4.527 -0.000 0.000 0.277 44 F C 0.479 176.232 175.800 -0.078 0.000 0.925 44 F CA 0.645 58.626 58.000 -0.033 0.000 1.193 44 F CB 0.147 39.205 39.000 0.097 0.000 1.128 44 F HN 0.341 nan 8.300 nan 0.000 0.740 45 A N -0.374 122.394 122.820 -0.087 0.000 2.524 45 A HA 0.827 5.146 4.320 -0.000 0.000 0.289 45 A C -1.074 176.450 177.584 -0.099 0.000 1.248 45 A CA 0.049 51.986 52.037 -0.166 0.000 0.712 45 A CB 0.907 19.814 19.000 -0.156 0.000 1.312 45 A HN 0.596 nan 8.150 nan 0.000 0.441 46 S N -2.018 113.640 115.700 -0.071 0.000 2.633 46 S HA 0.834 5.304 4.470 -0.000 0.000 0.271 46 S C -0.402 174.168 174.600 -0.050 0.000 1.112 46 S CA -0.158 58.035 58.200 -0.013 0.000 0.828 46 S CB 0.735 64.016 63.200 0.136 0.000 1.086 46 S HN 2.654 nan 8.310 nan 0.000 0.461 47 G N 0.129 108.878 108.800 -0.084 0.000 2.328 47 G HA2 0.566 4.526 3.960 -0.000 0.000 0.295 47 G HA3 0.566 4.526 3.960 -0.000 0.000 0.295 47 G C -2.490 172.334 174.900 -0.126 0.000 1.413 47 G CA -0.915 44.130 45.100 -0.091 0.000 0.817 47 G HN 0.693 nan 8.290 nan 0.000 0.546 48 K N 0.180 120.524 120.400 -0.094 0.000 2.422 48 K HA 0.634 4.954 4.320 -0.000 0.000 0.251 48 K C -0.059 176.493 176.600 -0.081 0.000 0.933 48 K CA -0.752 55.479 56.287 -0.094 0.000 0.798 48 K CB 2.234 34.697 32.500 -0.063 0.000 1.238 48 K HN 0.806 nan 8.250 nan 0.000 0.428 49 T N -0.802 113.697 114.554 -0.092 0.000 2.919 49 T HA 0.116 4.466 4.350 -0.000 0.000 0.302 49 T C 0.923 175.591 174.700 -0.053 0.000 1.031 49 T CA -0.661 61.387 62.100 -0.087 0.000 1.127 49 T CB 1.074 69.874 68.868 -0.113 0.000 0.952 49 T HN 0.592 nan 8.240 nan 0.000 0.540 50 S N 1.727 117.405 115.700 -0.037 0.000 2.502 50 S HA 0.162 4.632 4.470 -0.000 0.000 0.251 50 S C 1.207 175.800 174.600 -0.012 0.000 1.254 50 S CA -0.572 57.620 58.200 -0.014 0.000 0.989 50 S CB 0.042 63.248 63.200 0.010 0.000 1.015 50 S HN 0.771 nan 8.310 nan 0.000 0.529 51 E N 0.591 120.790 120.200 -0.002 0.000 2.158 51 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 51 E C 1.982 178.582 176.600 -0.000 0.000 0.982 51 E CA 1.216 57.616 56.400 0.000 0.000 0.823 51 E CB -0.231 29.471 29.700 0.002 0.000 0.766 51 E HN 0.750 nan 8.360 nan 0.000 0.468 52 S N -0.754 114.946 115.700 0.001 0.000 2.710 52 S HA 0.179 4.649 4.470 -0.000 0.000 0.224 52 S C 1.299 175.887 174.600 -0.020 0.000 0.948 52 S CA 0.520 58.719 58.200 -0.001 0.000 0.949 52 S CB 0.116 63.324 63.200 0.013 0.000 0.778 52 S HN 0.265 nan 8.310 nan 0.000 0.498 53 G N 0.139 108.917 108.800 -0.036 0.000 2.198 53 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 53 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 53 G C -0.238 174.608 174.900 -0.090 0.000 1.025 53 G CA 0.473 45.530 45.100 -0.071 0.000 0.769 53 G HN 0.638 nan 8.290 nan 0.000 0.507 54 E N -1.535 118.618 120.200 -0.078 0.000 2.299 54 E HA 0.783 5.133 4.350 -0.000 0.000 0.265 54 E C -0.966 175.554 176.600 -0.133 0.000 0.911 54 E CA -1.093 55.230 56.400 -0.128 0.000 0.789 54 E CB 1.873 31.508 29.700 -0.109 0.000 1.246 54 E HN 0.207 nan 8.360 nan 0.000 0.427 55 L N 2.378 123.463 121.223 -0.231 0.000 2.482 55 L HA 0.378 4.718 4.340 -0.000 0.000 0.269 55 L C -1.687 175.027 176.870 -0.261 0.000 0.967 55 L CA -0.267 54.470 54.840 -0.173 0.000 0.851 55 L CB 1.242 43.212 42.059 -0.148 0.000 1.242 55 L HN 0.568 nan 8.230 nan 0.000 0.404 56 H N 2.934 121.970 119.070 -0.058 0.000 2.731 56 H HA 0.565 5.121 4.556 -0.000 0.000 0.368 56 H C 0.487 175.778 175.328 -0.061 0.000 1.168 56 H CA -0.018 55.997 56.048 -0.055 0.000 1.181 56 H CB 2.250 31.985 29.762 -0.044 0.000 1.743 56 H HN 0.757 nan 8.280 nan 0.000 0.547 57 G N 1.797 110.668 108.800 0.118 0.000 2.366 57 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.299 57 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.299 57 G C 0.803 175.679 174.900 -0.040 0.000 1.020 57 G CA 0.598 45.709 45.100 0.018 0.000 1.026 57 G HN 0.398 nan 8.290 nan 0.000 0.512 58 L N -0.020 121.165 121.223 -0.063 0.000 2.102 58 L HA 0.172 4.512 4.340 -0.000 0.000 0.202 58 L C 2.783 179.572 176.870 -0.135 0.000 1.076 58 L CA 3.016 57.800 54.840 -0.094 0.000 0.761 58 L CB -0.952 41.055 42.059 -0.086 0.000 0.921 58 L HN 0.514 nan 8.230 nan 0.000 0.444 59 T N -1.160 113.316 114.554 -0.130 0.000 2.739 59 T HA 0.255 4.605 4.350 -0.000 0.000 0.249 59 T C 0.778 175.429 174.700 -0.081 0.000 1.050 59 T CA 1.132 63.166 62.100 -0.110 0.000 1.165 59 T CB -0.178 68.479 68.868 -0.351 0.000 0.872 59 T HN 0.716 nan 8.240 nan 0.000 0.411 60 A N 1.352 124.151 122.820 -0.036 0.000 3.364 60 A HA -0.002 4.317 4.320 -0.000 0.000 0.262 60 A C 0.800 178.430 177.584 0.076 0.000 1.301 60 A CA 1.279 53.319 52.037 0.006 0.000 0.745 60 A CB -2.337 16.648 19.000 -0.025 0.000 1.039 60 A HN 0.842 nan 8.150 nan 0.000 0.428 61 E N 0.162 120.420 120.200 0.097 0.000 3.385 61 E HA -0.396 3.954 4.350 -0.000 0.000 0.248 61 E C 0.818 177.536 176.600 0.198 0.000 1.077 61 E CA 2.140 58.632 56.400 0.153 0.000 1.827 61 E CB -1.038 28.724 29.700 0.103 0.000 1.724 61 E HN 0.900 nan 8.360 nan 0.000 0.326 62 E N 0.887 121.170 120.200 0.138 0.000 2.502 62 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 62 E C 1.468 178.158 176.600 0.150 0.000 1.062 62 E CA 0.378 56.856 56.400 0.130 0.000 0.867 62 E CB 0.108 29.860 29.700 0.086 0.000 0.888 62 E HN 0.333 nan 8.360 nan 0.000 0.510 63 E N -0.023 120.288 120.200 0.185 0.000 2.472 63 E HA 0.009 4.359 4.350 -0.000 0.000 0.196 63 E C -0.563 176.292 176.600 0.425 0.000 1.033 63 E CA -0.281 56.245 56.400 0.210 0.000 0.886 63 E CB 0.142 29.900 29.700 0.097 0.000 0.944 63 E HN 0.023 nan 8.360 nan 0.000 0.492 64 F N 2.770 122.845 119.950 0.208 0.000 2.384 64 F HA 0.167 4.694 4.527 -0.000 0.000 0.359 64 F C 0.334 176.230 175.800 0.160 0.000 1.143 64 F CA -1.522 56.600 58.000 0.205 0.000 1.216 64 F CB -0.312 38.753 39.000 0.108 0.000 1.512 64 F HN -0.303 nan 8.300 nan 0.000 0.573 65 V N 2.173 122.176 119.914 0.148 0.000 3.441 65 V HA 0.379 4.498 4.120 -0.000 0.000 0.300 65 V C 0.546 176.545 176.094 -0.158 0.000 1.062 65 V CA -0.852 61.450 62.300 0.003 0.000 1.064 65 V CB 0.719 32.585 31.823 0.072 0.000 1.197 65 V HN 0.572 nan 8.190 nan 0.000 0.451 66 E N 0.218 120.353 120.200 -0.109 0.000 2.390 66 E HA 0.534 4.884 4.350 -0.000 0.000 0.261 66 E C 0.035 176.541 176.600 -0.156 0.000 1.076 66 E CA 0.845 57.169 56.400 -0.126 0.000 0.905 66 E CB 1.011 30.665 29.700 -0.077 0.000 0.984 66 E HN 1.328 nan 8.360 nan 0.000 0.427 67 G N 2.214 110.886 108.800 -0.214 0.000 2.356 67 G HA2 0.105 4.065 3.960 -0.000 0.000 0.300 67 G HA3 0.105 4.065 3.960 -0.000 0.000 0.300 67 G C -1.237 173.375 174.900 -0.479 0.000 1.331 67 G CA -0.845 44.028 45.100 -0.379 0.000 0.905 67 G HN 0.479 nan 8.290 nan 0.000 0.587 68 I N 1.107 121.377 120.570 -0.499 0.000 2.315 68 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 68 I C -0.565 175.260 176.117 -0.485 0.000 1.006 68 I CA -0.538 60.539 61.300 -0.370 0.000 1.265 68 I CB 0.726 38.628 38.000 -0.163 0.000 1.387 68 I HN 0.378 nan 8.210 nan 0.000 0.475 69 Y N 4.808 124.895 120.300 -0.354 0.000 2.457 69 Y HA 0.505 5.055 4.550 -0.000 0.000 0.333 69 Y C 0.112 175.792 175.900 -0.366 0.000 1.119 69 Y CA -0.927 56.964 58.100 -0.348 0.000 1.143 69 Y CB 1.537 39.634 38.460 -0.605 0.000 1.230 69 Y HN 0.415 nan 8.280 nan 0.000 0.469 70 K N 1.138 121.425 120.400 -0.189 0.000 2.579 70 K HA 0.634 4.954 4.320 -0.000 0.000 0.250 70 K C -2.202 174.396 176.600 -0.003 0.000 0.952 70 K CA -0.520 55.584 56.287 -0.305 0.000 0.857 70 K CB 1.083 32.919 32.500 -1.107 0.000 1.123 70 K HN 0.502 nan 8.250 nan 0.000 0.433 71 V N 3.874 123.869 119.914 0.135 0.000 2.406 71 V HA 0.251 4.371 4.120 -0.000 0.000 0.272 71 V C -0.066 176.077 176.094 0.082 0.000 1.043 71 V CA -0.418 61.962 62.300 0.133 0.000 0.915 71 V CB 0.897 32.811 31.823 0.152 0.000 0.988 71 V HN 0.882 nan 8.190 nan 0.000 0.466 72 E N 5.041 125.297 120.200 0.094 0.000 2.195 72 E HA 0.691 5.041 4.350 -0.000 0.000 0.271 72 E C -1.379 175.222 176.600 0.001 0.000 0.923 72 E CA -0.730 55.708 56.400 0.064 0.000 0.790 72 E CB 1.709 31.456 29.700 0.079 0.000 1.155 72 E HN 0.634 nan 8.360 nan 0.000 0.402 73 I N 3.207 123.763 120.570 -0.023 0.000 2.436 73 I HA 0.165 4.335 4.170 -0.000 0.000 0.289 73 I C -0.734 175.351 176.117 -0.054 0.000 1.010 73 I CA -0.816 60.428 61.300 -0.094 0.000 1.098 73 I CB 1.854 39.766 38.000 -0.146 0.000 1.266 73 I HN 0.514 nan 8.210 nan 0.000 0.434 74 D N 4.286 124.641 120.400 -0.075 0.000 2.508 74 D HA 0.043 4.683 4.640 -0.000 0.000 0.224 74 D C 1.389 177.691 176.300 0.003 0.000 1.171 74 D CA -0.001 53.995 54.000 -0.005 0.000 1.006 74 D CB 0.632 41.423 40.800 -0.016 0.000 1.073 74 D HN 0.686 nan 8.370 nan 0.000 0.513 75 T N -0.126 114.447 114.554 0.032 0.000 2.985 75 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 75 T C 1.766 176.587 174.700 0.202 0.000 1.076 75 T CA 0.516 62.647 62.100 0.052 0.000 1.135 75 T CB 0.037 68.958 68.868 0.088 0.000 0.890 75 T HN 0.211 nan 8.240 nan 0.000 0.480 76 K N 0.998 121.520 120.400 0.204 0.000 2.032 76 K HA -0.077 4.243 4.320 -0.000 0.000 0.209 76 K C 2.567 179.277 176.600 0.185 0.000 1.048 76 K CA 1.562 57.984 56.287 0.225 0.000 0.927 76 K CB -0.345 32.246 32.500 0.152 0.000 0.712 76 K HN 0.338 nan 8.250 nan 0.000 0.441 77 S N -0.054 115.718 115.700 0.119 0.000 2.402 77 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 77 S C 1.530 176.157 174.600 0.044 0.000 1.021 77 S CA 1.028 59.274 58.200 0.077 0.000 0.974 77 S CB -0.376 62.856 63.200 0.053 0.000 0.800 77 S HN 0.412 nan 8.310 nan 0.000 0.484 78 Y N 0.779 121.009 120.300 -0.117 0.000 2.097 78 Y HA -0.216 4.334 4.550 -0.000 0.000 0.282 78 Y C 1.759 177.501 175.900 -0.263 0.000 1.152 78 Y CA 1.596 59.532 58.100 -0.272 0.000 1.136 78 Y CB -0.452 37.730 38.460 -0.462 0.000 0.975 78 Y HN 0.296 nan 8.280 nan 0.000 0.498 79 W N 0.579 121.937 121.300 0.097 0.000 2.518 79 W HA -0.000 4.660 4.660 0.000 0.000 0.273 79 W C 2.243 178.741 176.519 -0.035 0.000 1.247 79 W CA 0.809 58.163 57.345 0.015 0.000 1.288 79 W CB -0.016 29.518 29.460 0.124 0.000 1.107 79 W HN -0.110 nan 8.180 nan 0.000 0.586 80 K N 0.042 120.549 120.400 0.178 0.000 2.228 80 K HA 0.053 4.373 4.320 -0.000 0.000 0.202 80 K C 2.069 178.686 176.600 0.028 0.000 1.051 80 K CA 0.939 57.291 56.287 0.107 0.000 0.960 80 K CB -0.254 32.303 32.500 0.095 0.000 0.743 80 K HN 0.039 nan 8.250 nan 0.000 0.458 81 A N 0.869 123.667 122.820 -0.038 0.000 2.216 81 A HA -0.014 4.306 4.320 -0.000 0.000 0.214 81 A C 1.557 179.071 177.584 -0.116 0.000 1.160 81 A CA 0.893 52.879 52.037 -0.086 0.000 0.725 81 A CB -0.259 18.666 19.000 -0.124 0.000 0.784 81 A HN 0.176 nan 8.150 nan 0.000 0.472 82 L N -2.167 118.994 121.223 -0.103 0.000 2.906 82 L HA 0.321 4.661 4.340 -0.000 0.000 0.255 82 L C 1.435 178.321 176.870 0.027 0.000 1.166 82 L CA 0.400 55.198 54.840 -0.070 0.000 0.977 82 L CB 0.283 42.273 42.059 -0.114 0.000 1.313 82 L HN 0.448 nan 8.230 nan 0.000 0.549 83 G N 1.233 110.058 108.800 0.041 0.000 2.143 83 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.249 83 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.249 83 G C 0.103 175.059 174.900 0.094 0.000 0.981 83 G CA 0.058 45.193 45.100 0.058 0.000 0.665 83 G HN 0.277 nan 8.290 nan 0.000 0.528 84 I N 0.930 121.593 120.570 0.155 0.000 2.488 84 I HA 0.491 4.661 4.170 -0.000 0.000 0.299 84 I C 0.412 176.632 176.117 0.170 0.000 0.984 84 I CA -0.582 60.819 61.300 0.168 0.000 1.250 84 I CB 1.993 40.128 38.000 0.225 0.000 1.389 84 I HN 0.004 nan 8.210 nan 0.000 0.488 85 S N 6.430 122.200 115.700 0.117 0.000 2.488 85 S HA 0.372 4.842 4.470 -0.000 0.000 0.310 85 S C -2.157 172.478 174.600 0.057 0.000 1.093 85 S CA -1.167 57.093 58.200 0.100 0.000 1.129 85 S CB 0.320 63.577 63.200 0.094 0.000 0.989 85 S HN 0.379 nan 8.310 nan 0.000 0.479 86 P HA 0.214 nan 4.420 nan 0.000 0.275 86 P C 0.469 177.581 177.300 -0.313 0.000 1.266 86 P CA -0.554 62.444 63.100 -0.171 0.000 0.793 86 P CB 0.601 32.360 31.700 0.098 0.000 1.074 87 F N -0.248 119.265 119.950 -0.728 0.000 2.274 87 F HA 0.117 4.643 4.527 -0.000 0.000 0.288 87 F C 1.037 176.561 175.800 -0.460 0.000 1.069 87 F CA 0.661 58.183 58.000 -0.796 0.000 1.343 87 F CB -0.480 37.793 39.000 -1.213 0.000 1.089 87 F HN 0.255 nan 8.300 nan 0.000 0.517 88 H N 0.589 119.618 119.070 -0.068 0.000 2.547 88 H HA 0.181 4.737 4.556 0.000 0.000 0.362 88 H C 1.094 176.369 175.328 -0.088 0.000 1.181 88 H CA -0.023 55.967 56.048 -0.097 0.000 1.376 88 H CB 0.690 30.519 29.762 0.111 0.000 1.488 88 H HN 0.080 nan 8.280 nan 0.000 0.583 89 E N 1.205 121.408 120.200 0.006 0.000 2.230 89 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 89 E C 0.382 177.101 176.600 0.197 0.000 0.987 89 E CA 0.872 57.322 56.400 0.084 0.000 0.841 89 E CB 0.261 30.026 29.700 0.108 0.000 0.783 89 E HN 0.737 nan 8.360 nan 0.000 0.481 90 H N -2.608 116.493 119.070 0.052 0.000 2.876 90 H HA 0.570 5.126 4.556 -0.000 0.000 0.284 90 H C -1.626 173.609 175.328 -0.154 0.000 1.445 90 H CA -0.775 55.254 56.048 -0.032 0.000 1.141 90 H CB 0.701 30.447 29.762 -0.027 0.000 1.816 90 H HN -0.081 nan 8.280 nan 0.000 0.511 91 A N 1.239 123.931 122.820 -0.213 0.000 2.319 91 A HA 0.487 4.807 4.320 -0.000 0.000 0.310 91 A C -0.553 176.970 177.584 -0.102 0.000 1.152 91 A CA -0.651 51.056 52.037 -0.550 0.000 0.783 91 A CB 1.059 19.394 19.000 -1.108 0.000 1.184 91 A HN 0.572 nan 8.150 nan 0.000 0.474 92 E N 1.001 121.207 120.200 0.010 0.000 2.191 92 E HA 0.566 4.916 4.350 -0.000 0.000 0.274 92 E C -1.306 175.353 176.600 0.098 0.000 0.948 92 E CA -0.769 55.688 56.400 0.095 0.000 0.802 92 E CB 2.468 32.241 29.700 0.122 0.000 1.137 92 E HN 0.346 nan 8.360 nan 0.000 0.397 93 V N 3.311 123.289 119.914 0.108 0.000 2.409 93 V HA 0.227 4.346 4.120 -0.000 0.000 0.290 93 V C -0.749 175.504 176.094 0.265 0.000 1.017 93 V CA -0.714 61.692 62.300 0.176 0.000 0.841 93 V CB 1.698 33.613 31.823 0.154 0.000 1.003 93 V HN 0.394 nan 8.190 nan 0.000 0.426 94 V N 6.998 127.066 119.914 0.257 0.000 2.350 94 V HA 0.641 4.761 4.120 -0.000 0.000 0.285 94 V C -0.479 175.819 176.094 0.341 0.000 1.014 94 V CA -0.493 61.945 62.300 0.230 0.000 0.831 94 V CB 0.984 32.916 31.823 0.182 0.000 1.000 94 V HN 0.758 nan 8.190 nan 0.000 0.433 95 F N 1.308 121.336 119.950 0.130 0.000 2.613 95 F HA 0.760 5.286 4.527 -0.000 0.000 0.314 95 F C -0.161 175.705 175.800 0.110 0.000 1.075 95 F CA -1.171 56.898 58.000 0.114 0.000 0.945 95 F CB 1.467 40.530 39.000 0.105 0.000 1.310 95 F HN 0.154 nan 8.300 nan 0.000 0.467 96 T N 2.180 116.810 114.554 0.126 0.000 2.749 96 T HA 0.632 4.982 4.350 -0.000 0.000 0.295 96 T C -0.193 174.560 174.700 0.089 0.000 0.936 96 T CA -0.094 62.015 62.100 0.015 0.000 1.060 96 T CB 0.241 69.143 68.868 0.056 0.000 0.904 96 T HN 0.878 nan 8.240 nan 0.000 0.500 97 A N 4.533 127.302 122.820 -0.085 0.000 2.276 97 A HA 0.597 4.917 4.320 -0.000 0.000 0.316 97 A C 0.810 178.330 177.584 -0.107 0.000 1.229 97 A CA -0.651 51.283 52.037 -0.172 0.000 0.851 97 A CB 0.126 18.923 19.000 -0.338 0.000 1.165 97 A HN 0.876 nan 8.150 nan 0.000 0.513 98 N N 1.177 119.935 118.700 0.096 0.000 2.782 98 N HA -0.154 4.586 4.740 -0.000 0.000 0.251 98 N C 0.391 175.929 175.510 0.046 0.000 1.101 98 N CA 1.258 54.364 53.050 0.093 0.000 0.764 98 N CB -0.876 37.559 38.487 -0.087 0.000 1.122 98 N HN 0.942 nan 8.380 nan 0.000 0.561 99 D N -1.726 118.709 120.400 0.059 0.000 2.403 99 D HA -0.003 4.637 4.640 -0.000 0.000 0.227 99 D C 0.648 176.973 176.300 0.042 0.000 0.995 99 D CA 0.653 54.672 54.000 0.031 0.000 0.928 99 D CB 0.233 41.055 40.800 0.036 0.000 0.887 99 D HN 0.229 nan 8.370 nan 0.000 0.529 100 S N -1.106 114.633 115.700 0.065 0.000 3.137 100 S HA 0.576 5.046 4.470 -0.000 0.000 0.292 100 S C 0.471 175.104 174.600 0.053 0.000 1.041 100 S CA -0.412 57.820 58.200 0.054 0.000 0.956 100 S CB 1.146 64.382 63.200 0.059 0.000 1.360 100 S HN 0.215 nan 8.310 nan 0.000 0.690 101 G N 2.790 111.618 108.800 0.046 0.000 2.778 101 G HA2 0.383 4.343 3.960 -0.000 0.000 0.287 101 G HA3 0.383 4.343 3.960 -0.000 0.000 0.287 101 G C -2.632 172.302 174.900 0.057 0.000 0.747 101 G CA -0.707 44.419 45.100 0.043 0.000 1.961 101 G HN 0.297 nan 8.290 nan 0.000 0.539 102 P HA -0.169 nan 4.420 nan 0.000 0.258 102 P C 0.003 177.370 177.300 0.113 0.000 1.102 102 P CA 1.096 64.266 63.100 0.117 0.000 0.757 102 P CB 0.238 32.001 31.700 0.105 0.000 0.681 103 R N 2.974 123.560 120.500 0.143 0.000 2.854 103 R HA 0.508 4.848 4.340 -0.000 0.000 0.271 103 R C 0.158 176.456 176.300 -0.003 0.000 0.994 103 R CA -1.206 54.889 56.100 -0.010 0.000 0.945 103 R CB 1.182 31.371 30.300 -0.185 0.000 1.194 103 R HN 0.361 nan 8.270 nan 0.000 0.476 104 R N 1.029 121.488 120.500 -0.067 0.000 2.389 104 R HA 0.225 4.565 4.340 -0.000 0.000 0.295 104 R C -0.693 175.487 176.300 -0.200 0.000 1.075 104 R CA 0.110 56.214 56.100 0.006 0.000 1.005 104 R CB 0.243 30.552 30.300 0.014 0.000 0.987 104 R HN 0.434 nan 8.270 nan 0.000 0.452 105 Y N 0.941 121.282 120.300 0.069 0.000 2.342 105 Y HA 0.245 4.795 4.550 -0.000 0.000 0.338 105 Y C 0.242 176.096 175.900 -0.076 0.000 0.965 105 Y CA -0.743 57.351 58.100 -0.011 0.000 1.159 105 Y CB 1.742 40.212 38.460 0.016 0.000 1.157 105 Y HN 0.457 nan 8.280 nan 0.000 0.486 106 T N 5.561 120.118 114.554 0.006 0.000 2.743 106 T HA 0.491 4.841 4.350 -0.000 0.000 0.292 106 T C -0.085 174.571 174.700 -0.073 0.000 0.972 106 T CA -0.450 61.626 62.100 -0.041 0.000 0.967 106 T CB 0.048 68.887 68.868 -0.048 0.000 0.926 106 T HN 0.354 nan 8.240 nan 0.000 0.459 107 I N 3.328 123.839 120.570 -0.097 0.000 2.291 107 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 107 I C 0.585 176.653 176.117 -0.082 0.000 1.050 107 I CA -0.444 60.790 61.300 -0.110 0.000 1.245 107 I CB 0.714 38.628 38.000 -0.143 0.000 1.405 107 I HN 0.627 nan 8.210 nan 0.000 0.478 108 A N 5.524 128.307 122.820 -0.062 0.000 2.301 108 A HA 0.900 5.220 4.320 -0.000 0.000 0.312 108 A C -0.187 177.381 177.584 -0.027 0.000 1.182 108 A CA -0.426 51.582 52.037 -0.049 0.000 0.826 108 A CB 0.856 19.834 19.000 -0.036 0.000 1.134 108 A HN 0.757 nan 8.150 nan 0.000 0.501 109 A N 2.127 124.928 122.820 -0.031 0.000 2.359 109 A HA 0.618 4.938 4.320 -0.000 0.000 0.303 109 A C -1.090 176.497 177.584 0.005 0.000 1.066 109 A CA -0.424 51.613 52.037 0.000 0.000 0.730 109 A CB 0.981 19.954 19.000 -0.046 0.000 1.211 109 A HN 1.587 nan 8.150 nan 0.000 0.439 110 L N 3.543 124.802 121.223 0.059 0.000 2.296 110 L HA 0.742 5.082 4.340 -0.000 0.000 0.286 110 L C -1.121 175.834 176.870 0.143 0.000 1.023 110 L CA -0.245 54.636 54.840 0.069 0.000 0.812 110 L CB 0.890 42.987 42.059 0.064 0.000 1.223 110 L HN 0.627 nan 8.230 nan 0.000 0.421 111 L N 4.174 125.496 121.223 0.166 0.000 2.334 111 L HA 0.762 5.102 4.340 -0.000 0.000 0.272 111 L C -0.050 177.134 176.870 0.523 0.000 1.020 111 L CA -0.538 54.510 54.840 0.347 0.000 0.812 111 L CB 1.839 44.083 42.059 0.308 0.000 1.264 111 L HN 0.692 nan 8.230 nan 0.000 0.439 112 S N 0.500 116.510 115.700 0.517 0.000 2.547 112 S HA 0.330 4.800 4.470 -0.000 0.000 0.270 112 S C -2.198 172.265 174.600 -0.228 0.000 1.150 112 S CA -0.619 57.681 58.200 0.166 0.000 0.850 112 S CB 2.333 65.594 63.200 0.102 0.000 1.118 112 S HN 0.322 nan 8.310 nan 0.000 0.461 113 P HA -0.103 nan 4.420 nan 0.000 0.215 113 P C 0.259 177.394 177.300 -0.275 0.000 1.163 113 P CA 1.538 64.140 63.100 -0.829 0.000 0.894 113 P CB 0.041 31.428 31.700 -0.522 0.000 0.791 114 Y N -1.504 118.713 120.300 -0.138 0.000 2.571 114 Y HA 0.455 5.005 4.550 0.000 0.000 0.275 114 Y C 0.698 176.633 175.900 0.059 0.000 1.179 114 Y CA 0.015 58.066 58.100 -0.082 0.000 1.242 114 Y CB 0.185 38.526 38.460 -0.198 0.000 1.126 114 Y HN -0.135 nan 8.280 nan 0.000 0.524 115 S N -0.019 115.841 115.700 0.266 0.000 2.580 115 S HA 0.540 5.010 4.470 -0.000 0.000 0.281 115 S C -1.638 173.112 174.600 0.250 0.000 1.129 115 S CA -0.675 57.660 58.200 0.225 0.000 0.862 115 S CB 0.193 63.447 63.200 0.091 0.000 1.090 115 S HN 0.215 nan 8.310 nan 0.000 0.451 116 Y N 0.412 120.731 120.300 0.033 0.000 2.644 116 Y HA 0.884 5.434 4.550 -0.000 0.000 0.338 116 Y C -0.581 175.313 175.900 -0.009 0.000 1.119 116 Y CA -0.600 57.508 58.100 0.012 0.000 1.060 116 Y CB 1.277 39.720 38.460 -0.027 0.000 1.294 116 Y HN 0.845 nan 8.280 nan 0.000 0.472 117 S N 0.577 116.368 115.700 0.151 0.000 2.541 117 S HA 0.714 5.184 4.470 -0.000 0.000 0.280 117 S C -1.329 173.347 174.600 0.126 0.000 1.112 117 S CA -0.428 57.799 58.200 0.045 0.000 0.925 117 S CB 1.926 65.135 63.200 0.014 0.000 1.067 117 S HN 1.080 nan 8.310 nan 0.000 0.479 118 T N 1.788 116.398 114.554 0.093 0.000 2.893 118 T HA 0.774 5.124 4.350 -0.000 0.000 0.291 118 T C -1.183 173.537 174.700 0.033 0.000 1.028 118 T CA -0.184 61.968 62.100 0.086 0.000 0.995 118 T CB 1.671 70.618 68.868 0.131 0.000 1.051 118 T HN 0.828 nan 8.240 nan 0.000 0.470 119 T N 2.601 117.160 114.554 0.008 0.000 2.912 119 T HA 0.749 5.099 4.350 -0.000 0.000 0.299 119 T C -0.998 173.679 174.700 -0.037 0.000 1.052 119 T CA -0.664 61.430 62.100 -0.011 0.000 0.996 119 T CB 1.607 70.470 68.868 -0.010 0.000 1.070 119 T HN 0.826 nan 8.240 nan 0.000 0.465 120 A N 2.149 124.944 122.820 -0.043 0.000 2.303 120 A HA 0.750 5.070 4.320 -0.000 0.000 0.320 120 A C -0.552 177.000 177.584 -0.055 0.000 1.192 120 A CA -0.615 51.381 52.037 -0.069 0.000 0.821 120 A CB 0.722 19.673 19.000 -0.081 0.000 1.188 120 A HN 0.675 nan 8.150 nan 0.000 0.492 121 V N 3.708 123.583 119.914 -0.065 0.000 2.347 121 V HA 0.424 4.544 4.120 -0.000 0.000 0.280 121 V C -0.466 175.558 176.094 -0.117 0.000 1.021 121 V CA -0.338 61.919 62.300 -0.070 0.000 0.847 121 V CB 1.286 33.077 31.823 -0.054 0.000 0.990 121 V HN 0.626 nan 8.190 nan 0.000 0.444 122 V N 4.618 124.440 119.914 -0.153 0.000 2.444 122 V HA 0.622 4.742 4.120 -0.000 0.000 0.294 122 V C 0.052 176.024 176.094 -0.203 0.000 1.022 122 V CA -0.438 61.687 62.300 -0.292 0.000 0.850 122 V CB 2.127 33.738 31.823 -0.354 0.000 0.992 122 V HN 0.967 nan 8.190 nan 0.000 0.426 123 T N 0.888 115.319 114.554 -0.205 0.000 2.861 123 T HA 0.416 4.766 4.350 -0.000 0.000 0.287 123 T C -0.333 174.306 174.700 -0.102 0.000 1.003 123 T CA -0.734 61.296 62.100 -0.116 0.000 0.977 123 T CB 1.551 70.373 68.868 -0.077 0.000 0.996 123 T HN 0.506 nan 8.240 nan 0.000 0.448 124 N N 3.540 122.202 118.700 -0.063 0.000 2.452 124 N HA 0.182 4.922 4.740 -0.000 0.000 0.266 124 N C -1.965 173.533 175.510 -0.019 0.000 1.209 124 N CA -0.825 52.203 53.050 -0.036 0.000 0.929 124 N CB 0.530 39.004 38.487 -0.022 0.000 1.063 124 N HN 0.467 nan 8.380 nan 0.000 0.472 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.105 63.100 0.008 0.000 0.800 125 P CB 0.000 31.716 31.700 0.027 0.000 0.726