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 3dk0_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGEPHGLT DATA SEQUENCE TEEEFVEGIY 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 0.000 174.963 174.990 -0.045 0.000 1.270 10 C CA 0.000 58.999 59.018 -0.032 0.000 1.963 10 C CB 0.000 27.714 27.740 -0.043 0.000 2.134 11 P HA -0.027 nan 4.420 nan 0.000 0.222 11 P C 0.043 177.210 177.300 -0.222 0.000 1.147 11 P CA 0.888 63.957 63.100 -0.052 0.000 0.790 11 P CB 0.564 32.273 31.700 0.016 0.000 0.780 12 L N -0.437 120.572 121.223 -0.358 0.000 2.406 12 L HA 0.493 4.825 4.340 -0.013 0.000 0.272 12 L C -0.970 175.780 176.870 -0.199 0.000 0.980 12 L CA -0.786 53.821 54.840 -0.389 0.000 0.831 12 L CB 1.622 43.225 42.059 -0.761 0.000 1.253 12 L HN -0.264 nan 8.230 nan 0.000 0.406 13 M N 4.809 124.334 119.600 -0.125 0.000 2.465 13 M HA 0.690 5.163 4.480 -0.013 0.000 0.316 13 M C -1.184 175.059 176.300 -0.095 0.000 1.121 13 M CA -0.855 54.385 55.300 -0.099 0.000 0.934 13 M CB 2.417 34.975 32.600 -0.070 0.000 1.692 13 M HN 0.282 nan 8.290 nan 0.000 0.444 14 V N 2.121 121.971 119.914 -0.106 0.000 2.604 14 V HA 0.564 4.677 4.120 -0.013 0.000 0.305 14 V C -0.677 175.348 176.094 -0.115 0.000 1.043 14 V CA -0.782 61.458 62.300 -0.101 0.000 0.888 14 V CB 2.148 33.911 31.823 -0.100 0.000 0.995 14 V HN 0.743 nan 8.190 nan 0.000 0.429 15 K N 3.188 123.530 120.400 -0.097 0.000 2.471 15 K HA 0.758 5.071 4.320 -0.013 0.000 0.252 15 K C -1.834 174.708 176.600 -0.097 0.000 0.938 15 K CA -0.447 55.780 56.287 -0.098 0.000 0.796 15 K CB 2.183 34.639 32.500 -0.073 0.000 1.161 15 K HN 0.499 nan 8.250 nan 0.000 0.425 16 V N 5.659 125.499 119.914 -0.124 0.000 2.495 16 V HA 0.518 4.630 4.120 -0.013 0.000 0.298 16 V C -0.470 175.538 176.094 -0.142 0.000 1.031 16 V CA -0.881 61.331 62.300 -0.146 0.000 0.871 16 V CB 1.422 33.115 31.823 -0.216 0.000 0.988 16 V HN 0.657 nan 8.190 nan 0.000 0.432 17 L N 3.136 124.296 121.223 -0.106 0.000 2.354 17 L HA 0.659 4.991 4.340 -0.013 0.000 0.269 17 L C -0.766 176.078 176.870 -0.044 0.000 1.005 17 L CA -0.601 54.200 54.840 -0.066 0.000 0.819 17 L CB 2.308 44.358 42.059 -0.015 0.000 1.311 17 L HN 0.543 nan 8.230 nan 0.000 0.423 18 D N 1.194 121.593 120.400 -0.001 0.000 2.349 18 D HA 0.390 5.022 4.640 -0.013 0.000 0.232 18 D C 0.287 176.697 176.300 0.183 0.000 1.071 18 D CA -0.336 53.727 54.000 0.106 0.000 0.832 18 D CB 2.284 43.153 40.800 0.115 0.000 1.086 18 D HN 0.618 nan 8.370 nan 0.000 0.504 19 A N 3.319 126.293 122.820 0.257 0.000 2.218 19 A HA 0.089 4.401 4.320 -0.013 0.000 0.209 19 A C 1.761 179.463 177.584 0.197 0.000 1.168 19 A CA 0.250 52.405 52.037 0.196 0.000 0.804 19 A CB 0.221 19.326 19.000 0.174 0.000 0.834 19 A HN 0.474 nan 8.150 nan 0.000 0.482 20 V N -0.729 119.356 119.914 0.284 0.000 2.426 20 V HA -0.032 4.080 4.120 -0.013 0.000 0.242 20 V C 2.286 178.486 176.094 0.178 0.000 1.036 20 V CA 1.678 64.114 62.300 0.227 0.000 1.044 20 V CB -0.428 31.575 31.823 0.300 0.000 0.688 20 V HN 0.490 nan 8.190 nan 0.000 0.462 21 R N -0.069 120.549 120.500 0.197 0.000 2.334 21 R HA 0.340 4.673 4.340 -0.013 0.000 0.212 21 R C 1.232 177.593 176.300 0.102 0.000 0.897 21 R CA 0.633 56.815 56.100 0.136 0.000 1.056 21 R CB 0.551 30.934 30.300 0.137 0.000 1.046 21 R HN 0.510 nan 8.270 nan 0.000 0.513 22 G N 1.560 110.423 108.800 0.105 0.000 2.333 22 G HA2 -0.283 3.669 3.960 -0.013 0.000 0.296 22 G HA3 -0.283 3.669 3.960 -0.013 0.000 0.296 22 G C -0.216 174.719 174.900 0.059 0.000 1.059 22 G CA 0.548 45.692 45.100 0.074 0.000 1.050 22 G HN 0.422 nan 8.290 nan 0.000 0.508 23 S N -1.494 114.244 115.700 0.062 0.000 2.638 23 S HA 0.884 5.346 4.470 -0.013 0.000 0.274 23 S C -3.122 171.491 174.600 0.021 0.000 1.157 23 S CA -1.538 56.688 58.200 0.043 0.000 0.826 23 S CB 2.925 66.157 63.200 0.054 0.000 1.139 23 S HN 0.103 nan 8.310 nan 0.000 0.474 24 P HA 0.370 nan 4.420 nan 0.000 0.268 24 P C -0.945 176.321 177.300 -0.056 0.000 1.205 24 P CA -0.125 62.954 63.100 -0.035 0.000 0.771 24 P CB 0.293 31.976 31.700 -0.029 0.000 0.858 25 A N 4.165 126.889 122.820 -0.160 0.000 2.350 25 A HA 0.398 4.711 4.320 -0.013 0.000 0.293 25 A C 0.055 177.519 177.584 -0.200 0.000 1.231 25 A CA -0.335 51.515 52.037 -0.313 0.000 0.883 25 A CB -0.774 17.779 19.000 -0.745 0.000 1.133 25 A HN 0.465 nan 8.150 nan 0.000 0.533 26 I N 1.778 122.341 120.570 -0.012 0.000 2.437 26 I HA 0.267 4.429 4.170 -0.013 0.000 0.298 26 I C 0.731 176.874 176.117 0.044 0.000 0.984 26 I CA -0.430 60.875 61.300 0.009 0.000 1.214 26 I CB 1.217 39.238 38.000 0.036 0.000 1.365 26 I HN 0.902 nan 8.210 nan 0.000 0.469 27 N N 2.110 120.807 118.700 -0.004 0.000 2.776 27 N HA -0.136 4.597 4.740 -0.013 0.000 0.249 27 N C -1.024 174.486 175.510 0.001 0.000 1.111 27 N CA 0.097 53.149 53.050 0.003 0.000 0.711 27 N CB -0.413 38.090 38.487 0.027 0.000 1.065 27 N HN 0.263 nan 8.380 nan 0.000 0.556 28 V N 0.574 120.450 119.914 -0.063 0.000 2.439 28 V HA 0.695 4.808 4.120 -0.013 0.000 0.282 28 V C 0.790 176.826 176.094 -0.097 0.000 1.039 28 V CA -0.465 61.780 62.300 -0.093 0.000 0.913 28 V CB 1.539 33.222 31.823 -0.233 0.000 0.983 28 V HN 0.296 nan 8.190 nan 0.000 0.460 29 A N 5.001 127.786 122.820 -0.060 0.000 2.409 29 A HA 0.625 4.937 4.320 -0.013 0.000 0.262 29 A C -0.354 177.170 177.584 -0.101 0.000 1.113 29 A CA -0.187 51.800 52.037 -0.083 0.000 0.790 29 A CB 0.354 19.360 19.000 0.010 0.000 1.046 29 A HN 0.737 nan 8.150 nan 0.000 0.496 30 V N 4.956 124.741 119.914 -0.214 0.000 2.483 30 V HA 0.375 4.487 4.120 -0.013 0.000 0.297 30 V C -0.484 175.415 176.094 -0.326 0.000 1.027 30 V CA -0.561 61.631 62.300 -0.180 0.000 0.855 30 V CB 1.375 33.102 31.823 -0.161 0.000 0.995 30 V HN 0.943 nan 8.190 nan 0.000 0.424 31 H N 2.982 121.981 119.070 -0.119 0.000 2.489 31 H HA 0.658 5.207 4.556 -0.013 0.000 0.343 31 H C -1.099 174.051 175.328 -0.297 0.000 1.086 31 H CA -0.495 55.410 56.048 -0.238 0.000 1.198 31 H CB 2.617 32.258 29.762 -0.201 0.000 1.490 31 H HN 0.415 nan 8.280 nan 0.000 0.504 32 V N 4.547 124.274 119.914 -0.311 0.000 2.555 32 V HA 0.365 4.478 4.120 -0.013 0.000 0.302 32 V C -0.615 175.263 176.094 -0.360 0.000 1.038 32 V CA -0.646 61.562 62.300 -0.153 0.000 0.887 32 V CB 1.204 33.100 31.823 0.123 0.000 0.991 32 V HN 0.482 nan 8.190 nan 0.000 0.434 33 F N 2.566 122.575 119.950 0.099 0.000 2.577 33 F HA 0.741 5.260 4.527 -0.013 0.000 0.318 33 F C 0.129 176.027 175.800 0.163 0.000 1.065 33 F CA -0.830 57.250 58.000 0.133 0.000 0.929 33 F CB 1.970 40.953 39.000 -0.028 0.000 1.237 33 F HN 0.279 nan 8.300 nan 0.000 0.468 34 R N 1.801 122.530 120.500 0.380 0.000 2.561 34 R HA 0.312 4.645 4.340 -0.013 0.000 0.297 34 R C -0.882 175.466 176.300 0.079 0.000 0.969 34 R CA -0.895 55.199 56.100 -0.010 0.000 0.879 34 R CB 1.770 31.809 30.300 -0.435 0.000 1.178 34 R HN 0.701 nan 8.270 nan 0.000 0.445 35 K N 2.714 123.010 120.400 -0.173 0.000 2.412 35 K HA 0.202 4.514 4.320 -0.013 0.000 0.281 35 K C -0.778 175.632 176.600 -0.317 0.000 1.027 35 K CA 0.083 56.067 56.287 -0.505 0.000 0.989 35 K CB 0.945 33.011 32.500 -0.724 0.000 0.935 35 K HN 0.653 nan 8.250 nan 0.000 0.475 36 A N 3.207 125.870 122.820 -0.261 0.000 2.269 36 A HA 0.496 4.808 4.320 -0.013 0.000 0.319 36 A C 0.982 178.458 177.584 -0.180 0.000 1.110 36 A CA 0.130 52.065 52.037 -0.170 0.000 0.847 36 A CB 1.036 19.974 19.000 -0.102 0.000 1.161 36 A HN 0.894 nan 8.150 nan 0.000 0.497 37 A N 0.491 123.232 122.820 -0.131 0.000 2.024 37 A HA -0.159 4.153 4.320 -0.013 0.000 0.220 37 A C 1.364 178.881 177.584 -0.112 0.000 1.164 37 A CA 1.920 53.888 52.037 -0.115 0.000 0.643 37 A CB -0.699 18.251 19.000 -0.083 0.000 0.806 37 A HN 0.853 nan 8.150 nan 0.000 0.451 38 D N -1.250 119.086 120.400 -0.107 0.000 2.378 38 D HA -0.137 4.496 4.640 -0.013 0.000 0.222 38 D C 0.319 176.538 176.300 -0.135 0.000 0.980 38 D CA 0.988 54.928 54.000 -0.100 0.000 0.907 38 D CB -0.432 40.322 40.800 -0.076 0.000 0.899 38 D HN 0.541 nan 8.370 nan 0.000 0.527 39 D N 0.547 120.832 120.400 -0.191 0.000 3.091 39 D HA -0.152 4.480 4.640 -0.013 0.000 0.216 39 D C -0.485 175.613 176.300 -0.337 0.000 1.129 39 D CA 1.238 55.080 54.000 -0.263 0.000 0.913 39 D CB -1.266 39.417 40.800 -0.196 0.000 1.101 39 D HN 0.476 nan 8.370 nan 0.000 0.426 40 T N -2.316 112.056 114.554 -0.302 0.000 2.932 40 T HA 0.593 4.935 4.350 -0.013 0.000 0.289 40 T C -0.071 174.450 174.700 -0.297 0.000 1.039 40 T CA -0.635 61.298 62.100 -0.280 0.000 1.024 40 T CB 1.285 70.086 68.868 -0.111 0.000 1.090 40 T HN 0.209 nan 8.240 nan 0.000 0.496 41 W N 1.246 122.506 121.300 -0.067 0.000 2.287 41 W HA 0.493 5.145 4.660 -0.013 0.000 0.313 41 W C 0.622 177.170 176.519 0.049 0.000 1.267 41 W CA -0.424 56.889 57.345 -0.054 0.000 1.201 41 W CB 0.667 30.005 29.460 -0.203 0.000 1.196 41 W HN 0.797 nan 8.180 nan 0.000 0.536 42 E N 5.081 125.577 120.200 0.494 0.000 2.244 42 E HA 0.336 4.678 4.350 -0.013 0.000 0.260 42 E C -2.474 174.405 176.600 0.465 0.000 0.884 42 E CA -2.604 54.019 56.400 0.371 0.000 0.777 42 E CB 1.565 31.389 29.700 0.207 0.000 1.197 42 E HN -0.032 nan 8.360 nan 0.000 0.416 43 P HA -0.020 nan 4.420 nan 0.000 0.264 43 P C -0.971 176.437 177.300 0.180 0.000 1.183 43 P CA 0.457 63.659 63.100 0.169 0.000 0.763 43 P CB 0.305 32.078 31.700 0.122 0.000 0.807 44 F N 2.900 122.806 119.950 -0.073 0.000 2.570 44 F HA 0.585 5.105 4.527 -0.012 0.000 0.290 44 F C -0.186 175.601 175.800 -0.021 0.000 0.910 44 F CA 0.460 58.474 58.000 0.022 0.000 1.119 44 F CB 0.461 39.548 39.000 0.146 0.000 0.922 44 F HN 0.382 nan 8.300 nan 0.000 0.703 45 A N -0.002 122.781 122.820 -0.061 0.000 2.608 45 A HA 0.705 5.017 4.320 -0.013 0.000 0.292 45 A C -1.114 176.368 177.584 -0.170 0.000 1.066 45 A CA 0.103 52.037 52.037 -0.170 0.000 0.676 45 A CB 0.826 19.738 19.000 -0.146 0.000 1.277 45 A HN 0.673 nan 8.150 nan 0.000 0.413 46 S N -0.647 114.935 115.700 -0.197 0.000 2.578 46 S HA 0.928 5.390 4.470 -0.013 0.000 0.272 46 S C -0.337 174.117 174.600 -0.243 0.000 1.145 46 S CA 0.105 58.137 58.200 -0.281 0.000 0.835 46 S CB 1.009 63.978 63.200 -0.386 0.000 1.104 46 S HN 2.680 nan 8.310 nan 0.000 0.458 47 G N 0.426 109.057 108.800 -0.281 0.000 2.488 47 G HA2 0.589 4.542 3.960 -0.013 0.000 0.301 47 G HA3 0.589 4.542 3.960 -0.013 0.000 0.301 47 G C -2.263 172.516 174.900 -0.201 0.000 1.339 47 G CA -0.839 44.139 45.100 -0.202 0.000 0.803 47 G HN 0.765 nan 8.290 nan 0.000 0.482 48 K N 0.278 120.592 120.400 -0.144 0.000 2.324 48 K HA 0.633 4.945 4.320 -0.013 0.000 0.253 48 K C 0.328 176.854 176.600 -0.124 0.000 0.932 48 K CA -0.519 55.695 56.287 -0.121 0.000 0.799 48 K CB 1.586 34.039 32.500 -0.080 0.000 1.154 48 K HN 0.790 nan 8.250 nan 0.000 0.425 49 T N 0.082 114.556 114.554 -0.132 0.000 2.916 49 T HA 0.105 4.447 4.350 -0.013 0.000 0.303 49 T C 0.704 175.343 174.700 -0.102 0.000 1.025 49 T CA -0.601 61.407 62.100 -0.153 0.000 1.142 49 T CB 0.928 69.696 68.868 -0.165 0.000 0.947 49 T HN 0.565 nan 8.240 nan 0.000 0.544 50 S N 2.006 117.640 115.700 -0.110 0.000 2.598 50 S HA 0.238 4.701 4.470 -0.013 0.000 0.267 50 S C 1.074 175.675 174.600 0.001 0.000 1.189 50 S CA -0.699 57.501 58.200 0.000 0.000 1.010 50 S CB 0.274 63.574 63.200 0.165 0.000 1.084 50 S HN 0.779 nan 8.310 nan 0.000 0.541 51 E N 0.433 120.656 120.200 0.038 0.000 2.338 51 E HA -0.070 4.272 4.350 -0.013 0.000 0.197 51 E C 1.885 178.495 176.600 0.017 0.000 1.007 51 E CA 1.055 57.469 56.400 0.023 0.000 0.849 51 E CB -0.164 29.552 29.700 0.026 0.000 0.774 51 E HN 0.730 nan 8.360 nan 0.000 0.506 52 S N -1.229 114.490 115.700 0.032 0.000 2.558 52 S HA 0.137 4.599 4.470 -0.013 0.000 0.217 52 S C 1.620 176.198 174.600 -0.037 0.000 0.975 52 S CA 0.254 58.464 58.200 0.016 0.000 0.912 52 S CB 0.484 63.726 63.200 0.070 0.000 0.776 52 S HN 0.315 nan 8.310 nan 0.000 0.526 53 G N 0.629 109.386 108.800 -0.072 0.000 2.136 53 G HA2 -0.209 3.743 3.960 -0.013 0.000 0.242 53 G HA3 -0.209 3.743 3.960 -0.013 0.000 0.242 53 G C -0.394 174.408 174.900 -0.162 0.000 0.989 53 G CA 0.128 45.158 45.100 -0.118 0.000 0.682 53 G HN 0.630 nan 8.290 nan 0.000 0.522 54 E N 0.639 120.705 120.200 -0.223 0.000 2.222 54 E HA 0.501 4.843 4.350 -0.013 0.000 0.267 54 E C -2.846 173.439 176.600 -0.525 0.000 0.884 54 E CA -2.281 53.916 56.400 -0.339 0.000 0.764 54 E CB 2.817 32.311 29.700 -0.344 0.000 1.169 54 E HN 0.129 nan 8.360 nan 0.000 0.413 55 P HA 0.142 nan 4.420 nan 0.000 0.292 55 P C -0.991 176.111 177.300 -0.329 0.000 1.326 55 P CA -0.345 62.553 63.100 -0.338 0.000 0.787 55 P CB 0.503 32.073 31.700 -0.216 0.000 0.903 56 H N 2.181 121.207 119.070 -0.073 0.000 2.683 56 H HA 0.274 4.823 4.556 -0.012 0.000 0.339 56 H C 1.410 176.694 175.328 -0.072 0.000 1.081 56 H CA 0.701 56.709 56.048 -0.066 0.000 1.432 56 H CB 0.463 30.192 29.762 -0.055 0.000 1.462 56 H HN 0.793 nan 8.280 nan 0.000 0.557 57 G N 3.683 112.510 108.800 0.044 0.000 2.353 57 G HA2 -0.244 3.709 3.960 -0.013 0.000 0.294 57 G HA3 -0.244 3.709 3.960 -0.013 0.000 0.294 57 G C 0.954 175.819 174.900 -0.057 0.000 1.077 57 G CA 0.261 45.355 45.100 -0.011 0.000 1.098 57 G HN 0.645 nan 8.290 nan 0.000 0.511 58 L N -0.974 120.200 121.223 -0.082 0.000 2.017 58 L HA 0.127 4.460 4.340 -0.013 0.000 0.208 58 L C 1.889 178.681 176.870 -0.131 0.000 1.073 58 L CA 2.178 56.952 54.840 -0.109 0.000 0.745 58 L CB -0.131 41.862 42.059 -0.109 0.000 0.894 58 L HN 0.606 nan 8.230 nan 0.000 0.432 59 T N -2.508 111.977 114.554 -0.116 0.000 2.647 59 T HA 0.436 4.778 4.350 -0.013 0.000 0.295 59 T C -0.843 173.823 174.700 -0.056 0.000 1.126 59 T CA -0.126 61.903 62.100 -0.118 0.000 1.040 59 T CB 1.657 70.486 68.868 -0.066 0.000 1.472 59 T HN 0.221 nan 8.240 nan 0.000 0.500 60 T N -1.108 113.444 114.554 -0.004 0.000 2.907 60 T HA 0.558 4.901 4.350 -0.013 0.000 0.290 60 T C 0.780 175.547 174.700 0.111 0.000 1.066 60 T CA -0.668 61.452 62.100 0.033 0.000 1.012 60 T CB 1.648 70.527 68.868 0.019 0.000 1.184 60 T HN 0.614 nan 8.240 nan 0.000 0.522 61 E N 0.255 120.517 120.200 0.103 0.000 2.153 61 E HA -0.141 4.202 4.350 -0.013 0.000 0.194 61 E C 1.827 178.521 176.600 0.156 0.000 0.988 61 E CA 1.347 57.834 56.400 0.145 0.000 0.811 61 E CB 0.033 29.796 29.700 0.105 0.000 0.746 61 E HN 0.766 nan 8.360 nan 0.000 0.466 62 E N 0.645 120.915 120.200 0.117 0.000 2.150 62 E HA -0.196 4.147 4.350 -0.013 0.000 0.193 62 E C 1.991 178.677 176.600 0.143 0.000 0.985 62 E CA 0.812 57.276 56.400 0.105 0.000 0.814 62 E CB -0.030 29.712 29.700 0.069 0.000 0.752 62 E HN 0.289 nan 8.360 nan 0.000 0.466 63 E N 0.508 120.820 120.200 0.186 0.000 2.140 63 E HA -0.081 4.261 4.350 -0.013 0.000 0.191 63 E C 0.111 177.011 176.600 0.499 0.000 0.973 63 E CA -0.067 56.489 56.400 0.260 0.000 0.829 63 E CB 0.141 29.918 29.700 0.128 0.000 0.781 63 E HN 0.075 nan 8.360 nan 0.000 0.466 64 F N 3.728 123.863 119.950 0.308 0.000 2.619 64 F HA 0.151 4.670 4.527 -0.013 0.000 0.350 64 F C -0.057 175.836 175.800 0.156 0.000 1.259 64 F CA -0.890 57.276 58.000 0.275 0.000 1.204 64 F CB -0.054 39.031 39.000 0.142 0.000 1.556 64 F HN -0.184 nan 8.300 nan 0.000 0.650 65 V N 1.333 121.236 119.914 -0.018 0.000 3.134 65 V HA 0.426 4.538 4.120 -0.013 0.000 0.313 65 V C 0.357 176.310 176.094 -0.235 0.000 1.069 65 V CA -1.236 61.006 62.300 -0.096 0.000 1.048 65 V CB 0.789 32.607 31.823 -0.008 0.000 1.119 65 V HN 0.473 nan 8.190 nan 0.000 0.461 66 E N 0.825 120.933 120.200 -0.154 0.000 2.467 66 E HA 0.450 4.792 4.350 -0.013 0.000 0.264 66 E C 0.374 176.887 176.600 -0.145 0.000 1.020 66 E CA 1.013 57.334 56.400 -0.131 0.000 0.945 66 E CB 0.438 30.099 29.700 -0.065 0.000 0.942 66 E HN 1.219 nan 8.360 nan 0.000 0.449 67 G N 1.377 110.091 108.800 -0.142 0.000 2.343 67 G HA2 0.185 4.138 3.960 -0.013 0.000 0.289 67 G HA3 0.185 4.138 3.960 -0.013 0.000 0.289 67 G C -1.391 173.344 174.900 -0.274 0.000 1.295 67 G CA -1.095 43.846 45.100 -0.264 0.000 0.869 67 G HN 0.389 nan 8.290 nan 0.000 0.522 68 I N 0.871 121.218 120.570 -0.371 0.000 2.321 68 I HA 0.504 4.666 4.170 -0.013 0.000 0.291 68 I C -0.808 175.096 176.117 -0.355 0.000 0.998 68 I CA -0.580 60.568 61.300 -0.254 0.000 1.227 68 I CB 1.135 39.049 38.000 -0.143 0.000 1.368 68 I HN 0.403 nan 8.210 nan 0.000 0.466 69 Y N 4.815 124.895 120.300 -0.366 0.000 2.524 69 Y HA 0.535 5.077 4.550 -0.013 0.000 0.344 69 Y C -0.076 175.604 175.900 -0.367 0.000 1.012 69 Y CA -0.877 56.983 58.100 -0.400 0.000 1.068 69 Y CB 1.984 39.978 38.460 -0.777 0.000 1.249 69 Y HN 0.381 nan 8.280 nan 0.000 0.468 70 K N 1.660 121.978 120.400 -0.137 0.000 2.507 70 K HA 0.683 4.996 4.320 -0.013 0.000 0.252 70 K C -2.149 174.457 176.600 0.009 0.000 0.943 70 K CA -0.562 55.578 56.287 -0.245 0.000 0.808 70 K CB 1.390 33.334 32.500 -0.927 0.000 1.142 70 K HN 0.520 nan 8.250 nan 0.000 0.426 71 V N 3.779 123.748 119.914 0.091 0.000 2.370 71 V HA 0.314 4.427 4.120 -0.013 0.000 0.283 71 V C -0.522 175.597 176.094 0.043 0.000 1.023 71 V CA -0.609 61.753 62.300 0.104 0.000 0.857 71 V CB 1.248 33.161 31.823 0.151 0.000 0.985 71 V HN 0.824 nan 8.190 nan 0.000 0.443 72 E N 4.628 124.856 120.200 0.046 0.000 2.191 72 E HA 0.598 4.940 4.350 -0.013 0.000 0.263 72 E C -1.334 175.257 176.600 -0.015 0.000 0.881 72 E CA -0.579 55.805 56.400 -0.027 0.000 0.757 72 E CB 1.516 31.171 29.700 -0.076 0.000 1.147 72 E HN 0.654 nan 8.360 nan 0.000 0.414 73 I N 3.813 124.348 120.570 -0.057 0.000 2.355 73 I HA 0.183 4.345 4.170 -0.013 0.000 0.288 73 I C -0.406 175.703 176.117 -0.014 0.000 0.999 73 I CA -0.677 60.588 61.300 -0.059 0.000 1.163 73 I CB 1.461 39.386 38.000 -0.125 0.000 1.316 73 I HN 0.388 nan 8.210 nan 0.000 0.454 74 D N 5.745 126.159 120.400 0.023 0.000 2.545 74 D HA 0.013 4.646 4.640 -0.013 0.000 0.227 74 D C 1.579 177.911 176.300 0.053 0.000 1.150 74 D CA 0.168 54.212 54.000 0.073 0.000 1.046 74 D CB 0.757 41.614 40.800 0.095 0.000 1.098 74 D HN 0.653 nan 8.370 nan 0.000 0.502 75 T N -1.238 113.352 114.554 0.061 0.000 2.867 75 T HA -0.175 4.167 4.350 -0.013 0.000 0.268 75 T C 1.749 176.569 174.700 0.200 0.000 1.057 75 T CA 0.636 62.778 62.100 0.070 0.000 1.136 75 T CB 0.249 69.193 68.868 0.127 0.000 0.874 75 T HN 0.190 nan 8.240 nan 0.000 0.466 76 K N 1.068 121.591 120.400 0.204 0.000 2.057 76 K HA -0.043 4.270 4.320 -0.013 0.000 0.207 76 K C 2.514 179.220 176.600 0.177 0.000 1.049 76 K CA 1.398 57.814 56.287 0.216 0.000 0.931 76 K CB -0.285 32.291 32.500 0.127 0.000 0.714 76 K HN 0.330 nan 8.250 nan 0.000 0.440 77 S N -0.093 115.682 115.700 0.125 0.000 2.402 77 S HA -0.150 4.313 4.470 -0.013 0.000 0.229 77 S C 1.504 176.150 174.600 0.076 0.000 1.021 77 S CA 1.020 59.274 58.200 0.091 0.000 0.974 77 S CB -0.391 62.854 63.200 0.074 0.000 0.800 77 S HN 0.420 nan 8.310 nan 0.000 0.484 78 Y N 0.835 121.085 120.300 -0.083 0.000 2.133 78 Y HA -0.156 4.386 4.550 -0.014 0.000 0.287 78 Y C 1.844 177.644 175.900 -0.168 0.000 1.134 78 Y CA 1.304 59.276 58.100 -0.213 0.000 1.133 78 Y CB -0.532 37.676 38.460 -0.420 0.000 0.987 78 Y HN 0.266 nan 8.280 nan 0.000 0.502 79 W N 0.608 121.936 121.300 0.048 0.000 2.381 79 W HA -0.101 4.553 4.660 -0.009 0.000 0.301 79 W C 2.470 178.956 176.519 -0.055 0.000 1.205 79 W CA 1.134 58.462 57.345 -0.027 0.000 1.285 79 W CB -0.261 29.257 29.460 0.097 0.000 1.133 79 W HN -0.107 nan 8.180 nan 0.000 0.521 80 K N 0.287 120.803 120.400 0.194 0.000 2.103 80 K HA -0.175 4.137 4.320 -0.013 0.000 0.207 80 K C 2.189 178.812 176.600 0.039 0.000 1.048 80 K CA 1.613 57.963 56.287 0.105 0.000 0.930 80 K CB -0.450 32.101 32.500 0.085 0.000 0.716 80 K HN 0.116 nan 8.250 nan 0.000 0.444 81 A N 0.481 123.290 122.820 -0.018 0.000 2.015 81 A HA -0.064 4.249 4.320 -0.013 0.000 0.219 81 A C 1.790 179.328 177.584 -0.076 0.000 1.163 81 A CA 1.044 53.045 52.037 -0.059 0.000 0.646 81 A CB -0.339 18.602 19.000 -0.099 0.000 0.806 81 A HN 0.202 nan 8.150 nan 0.000 0.448 82 L N -1.312 119.856 121.223 -0.092 0.000 2.558 82 L HA 0.197 4.529 4.340 -0.013 0.000 0.225 82 L C 1.521 178.405 176.870 0.024 0.000 1.128 82 L CA 0.482 55.289 54.840 -0.055 0.000 0.868 82 L CB -0.375 41.641 42.059 -0.072 0.000 1.006 82 L HN 0.544 nan 8.230 nan 0.000 0.454 83 G N 1.606 110.431 108.800 0.042 0.000 2.182 83 G HA2 -0.274 3.678 3.960 -0.013 0.000 0.248 83 G HA3 -0.274 3.678 3.960 -0.013 0.000 0.248 83 G C -0.099 174.845 174.900 0.074 0.000 1.042 83 G CA -0.070 45.061 45.100 0.052 0.000 0.775 83 G HN 0.323 nan 8.290 nan 0.000 0.501 84 I N 0.707 121.349 120.570 0.120 0.000 2.436 84 I HA 0.402 4.565 4.170 -0.013 0.000 0.289 84 I C 0.643 176.824 176.117 0.106 0.000 1.010 84 I CA -0.789 60.577 61.300 0.110 0.000 1.098 84 I CB 2.061 40.146 38.000 0.143 0.000 1.266 84 I HN 0.120 nan 8.210 nan 0.000 0.434 85 S N 7.985 123.725 115.700 0.067 0.000 2.481 85 S HA 0.315 4.777 4.470 -0.013 0.000 0.282 85 S C -2.138 172.486 174.600 0.040 0.000 1.243 85 S CA -0.901 57.346 58.200 0.077 0.000 1.078 85 S CB 0.154 63.412 63.200 0.097 0.000 0.916 85 S HN 0.360 nan 8.310 nan 0.000 0.495 86 P HA 0.325 nan 4.420 nan 0.000 0.285 86 P C 0.077 177.243 177.300 -0.222 0.000 1.280 86 P CA -0.709 62.329 63.100 -0.103 0.000 0.862 86 P CB 0.799 32.579 31.700 0.133 0.000 1.153 87 F N 0.474 120.056 119.950 -0.614 0.000 2.315 87 F HA 0.173 4.699 4.527 -0.001 0.000 0.284 87 F C 0.844 176.379 175.800 -0.441 0.000 1.049 87 F CA 0.696 58.218 58.000 -0.797 0.000 1.323 87 F CB -0.598 37.570 39.000 -1.386 0.000 1.113 87 F HN 0.260 nan 8.300 nan 0.000 0.544 88 H N 0.957 119.936 119.070 -0.153 0.000 2.615 88 H HA 0.129 4.676 4.556 -0.015 0.000 0.363 88 H C 1.249 176.469 175.328 -0.180 0.000 1.148 88 H CA 0.210 56.157 56.048 -0.170 0.000 1.401 88 H CB 0.583 30.398 29.762 0.088 0.000 1.461 88 H HN 0.111 nan 8.280 nan 0.000 0.588 89 E N 1.360 121.461 120.200 -0.166 0.000 2.072 89 E HA -0.063 4.280 4.350 -0.013 0.000 0.190 89 E C 0.451 176.992 176.600 -0.097 0.000 0.982 89 E CA 1.201 57.482 56.400 -0.197 0.000 0.803 89 E CB 0.174 29.659 29.700 -0.358 0.000 0.755 89 E HN 0.791 nan 8.360 nan 0.000 0.453 90 H N -3.087 116.014 119.070 0.053 0.000 2.888 90 H HA 0.658 5.207 4.556 -0.012 0.000 0.267 90 H C -1.365 173.882 175.328 -0.136 0.000 1.482 90 H CA -0.860 55.178 56.048 -0.017 0.000 1.165 90 H CB 0.950 30.695 29.762 -0.028 0.000 1.866 90 H HN -0.049 nan 8.280 nan 0.000 0.599 91 A N 1.055 123.844 122.820 -0.053 0.000 2.330 91 A HA 0.561 4.874 4.320 -0.013 0.000 0.313 91 A C -1.100 176.391 177.584 -0.156 0.000 1.124 91 A CA -0.652 51.100 52.037 -0.475 0.000 0.774 91 A CB 1.324 19.696 19.000 -1.046 0.000 1.198 91 A HN 0.588 nan 8.150 nan 0.000 0.465 92 E N 0.647 120.842 120.200 -0.009 0.000 2.238 92 E HA 0.616 4.959 4.350 -0.013 0.000 0.267 92 E C -1.140 175.528 176.600 0.113 0.000 0.887 92 E CA -0.754 55.673 56.400 0.046 0.000 0.769 92 E CB 2.497 32.233 29.700 0.060 0.000 1.187 92 E HN 0.313 nan 8.360 nan 0.000 0.416 93 V N 2.230 122.213 119.914 0.115 0.000 2.483 93 V HA 0.453 4.565 4.120 -0.013 0.000 0.297 93 V C -0.824 175.424 176.094 0.255 0.000 1.027 93 V CA -0.906 61.514 62.300 0.200 0.000 0.855 93 V CB 1.616 33.561 31.823 0.204 0.000 0.995 93 V HN 0.478 nan 8.190 nan 0.000 0.424 94 V N 6.245 126.316 119.914 0.261 0.000 2.448 94 V HA 0.743 4.856 4.120 -0.013 0.000 0.295 94 V C -0.572 175.728 176.094 0.343 0.000 1.025 94 V CA -0.501 61.934 62.300 0.226 0.000 0.859 94 V CB 1.296 33.224 31.823 0.174 0.000 0.988 94 V HN 0.847 nan 8.190 nan 0.000 0.431 95 F N 1.025 121.083 119.950 0.180 0.000 2.645 95 F HA 0.767 5.286 4.527 -0.013 0.000 0.310 95 F C -0.419 175.488 175.800 0.177 0.000 1.102 95 F CA -0.879 57.221 58.000 0.167 0.000 0.952 95 F CB 1.518 40.616 39.000 0.163 0.000 1.326 95 F HN 0.226 nan 8.300 nan 0.000 0.456 96 T N 2.303 117.034 114.554 0.295 0.000 2.771 96 T HA 0.705 5.047 4.350 -0.013 0.000 0.291 96 T C -0.070 174.815 174.700 0.308 0.000 0.954 96 T CA -0.132 62.076 62.100 0.180 0.000 1.045 96 T CB 0.953 69.897 68.868 0.127 0.000 0.917 96 T HN 0.909 nan 8.240 nan 0.000 0.484 97 A N 3.511 126.437 122.820 0.177 0.000 2.306 97 A HA 0.658 4.971 4.320 -0.013 0.000 0.330 97 A C 0.725 178.351 177.584 0.071 0.000 1.146 97 A CA -0.786 51.314 52.037 0.106 0.000 0.827 97 A CB 0.173 19.034 19.000 -0.233 0.000 1.178 97 A HN 0.846 nan 8.150 nan 0.000 0.490 98 N N 0.489 119.306 118.700 0.194 0.000 2.778 98 N HA -0.189 4.543 4.740 -0.013 0.000 0.249 98 N C 0.302 175.879 175.510 0.112 0.000 1.069 98 N CA 1.457 54.604 53.050 0.162 0.000 0.831 98 N CB -1.352 37.130 38.487 -0.009 0.000 1.142 98 N HN 0.770 nan 8.380 nan 0.000 0.573 99 D N 0.019 120.490 120.400 0.117 0.000 2.220 99 D HA -0.077 4.555 4.640 -0.013 0.000 0.198 99 D C 0.095 176.431 176.300 0.062 0.000 1.001 99 D CA 1.457 55.502 54.000 0.075 0.000 0.875 99 D CB -0.060 40.788 40.800 0.079 0.000 0.921 99 D HN 0.422 nan 8.370 nan 0.000 0.454 100 S N -0.100 115.646 115.700 0.075 0.000 2.222 100 S HA 0.539 5.002 4.470 -0.013 0.000 0.173 100 S C 0.176 174.818 174.600 0.071 0.000 1.466 100 S CA -0.123 58.113 58.200 0.059 0.000 1.184 100 S CB 0.916 64.144 63.200 0.048 0.000 1.168 100 S HN 0.455 nan 8.310 nan 0.000 0.475 101 G N 3.274 112.117 108.800 0.072 0.000 2.801 101 G HA2 -0.148 3.804 3.960 -0.013 0.000 0.686 101 G HA3 -0.148 3.804 3.960 -0.013 0.000 0.686 101 G C -3.276 171.711 174.900 0.145 0.000 1.507 101 G CA -1.301 43.849 45.100 0.085 0.000 0.980 101 G HN 0.355 nan 8.290 nan 0.000 0.589 102 P HA 0.362 nan 4.420 nan 0.000 0.272 102 P C 0.500 177.962 177.300 0.270 0.000 1.240 102 P CA -0.154 63.134 63.100 0.315 0.000 0.791 102 P CB 0.758 32.627 31.700 0.281 0.000 0.978 103 R N 0.683 121.379 120.500 0.326 0.000 2.667 103 R HA 0.450 4.782 4.340 -0.013 0.000 0.102 103 R C -0.168 176.228 176.300 0.161 0.000 1.113 103 R CA -0.264 55.914 56.100 0.130 0.000 0.925 103 R CB 0.086 30.369 30.300 -0.030 0.000 0.791 103 R HN 0.335 nan 8.270 nan 0.000 0.377 104 R N 0.904 121.430 120.500 0.043 0.000 2.532 104 R HA 0.411 4.744 4.340 -0.013 0.000 0.297 104 R C -1.276 175.010 176.300 -0.023 0.000 0.984 104 R CA -0.537 55.605 56.100 0.070 0.000 0.884 104 R CB 1.169 31.476 30.300 0.012 0.000 1.182 104 R HN 0.338 nan 8.270 nan 0.000 0.442 105 Y N 0.570 120.844 120.300 -0.044 0.000 2.335 105 Y HA 0.346 4.888 4.550 -0.013 0.000 0.338 105 Y C 0.396 176.216 175.900 -0.133 0.000 0.977 105 Y CA -0.264 57.785 58.100 -0.085 0.000 1.114 105 Y CB 2.226 40.645 38.460 -0.070 0.000 1.182 105 Y HN 0.319 nan 8.280 nan 0.000 0.463 106 T N 5.407 119.946 114.554 -0.025 0.000 2.786 106 T HA 0.483 4.825 4.350 -0.013 0.000 0.283 106 T C -0.549 174.104 174.700 -0.078 0.000 0.992 106 T CA -0.544 61.524 62.100 -0.054 0.000 0.954 106 T CB 0.518 69.352 68.868 -0.056 0.000 0.934 106 T HN 0.239 nan 8.240 nan 0.000 0.440 107 I N 3.364 123.883 120.570 -0.085 0.000 2.312 107 I HA 0.545 4.708 4.170 -0.013 0.000 0.290 107 I C 0.476 176.557 176.117 -0.060 0.000 1.008 107 I CA -0.923 60.324 61.300 -0.089 0.000 1.226 107 I CB 0.533 38.479 38.000 -0.090 0.000 1.371 107 I HN 0.663 nan 8.210 nan 0.000 0.468 108 A N 5.651 128.445 122.820 -0.044 0.000 2.312 108 A HA 0.915 5.227 4.320 -0.013 0.000 0.326 108 A C -0.283 177.296 177.584 -0.008 0.000 1.172 108 A CA -0.499 51.519 52.037 -0.032 0.000 0.821 108 A CB 1.310 20.295 19.000 -0.025 0.000 1.166 108 A HN 0.809 nan 8.150 nan 0.000 0.493 109 A N 1.573 124.385 122.820 -0.014 0.000 2.381 109 A HA 0.625 4.937 4.320 -0.013 0.000 0.299 109 A C -1.233 176.363 177.584 0.020 0.000 1.049 109 A CA -0.391 51.655 52.037 0.015 0.000 0.715 109 A CB 1.018 20.000 19.000 -0.031 0.000 1.222 109 A HN 1.549 nan 8.150 nan 0.000 0.428 110 L N 3.581 124.851 121.223 0.079 0.000 2.287 110 L HA 0.732 5.064 4.340 -0.013 0.000 0.287 110 L C -1.252 175.716 176.870 0.163 0.000 1.022 110 L CA -0.252 54.642 54.840 0.091 0.000 0.814 110 L CB 0.937 43.047 42.059 0.085 0.000 1.217 110 L HN 0.599 nan 8.230 nan 0.000 0.420 111 L N 4.612 125.945 121.223 0.182 0.000 2.322 111 L HA 0.691 5.023 4.340 -0.013 0.000 0.281 111 L C -0.144 177.039 176.870 0.522 0.000 1.014 111 L CA -0.391 54.652 54.840 0.339 0.000 0.815 111 L CB 1.716 43.934 42.059 0.265 0.000 1.247 111 L HN 0.620 nan 8.230 nan 0.000 0.421 112 S N 1.958 117.938 115.700 0.466 0.000 2.634 112 S HA 0.477 4.940 4.470 -0.013 0.000 0.296 112 S C -2.025 172.557 174.600 -0.029 0.000 1.104 112 S CA -1.051 57.297 58.200 0.247 0.000 0.920 112 S CB 2.369 65.654 63.200 0.142 0.000 1.111 112 S HN 0.364 nan 8.310 nan 0.000 0.493 113 P HA -0.088 nan 4.420 nan 0.000 0.216 113 P C 0.115 177.370 177.300 -0.076 0.000 1.153 113 P CA 1.484 64.203 63.100 -0.635 0.000 0.858 113 P CB 0.046 31.482 31.700 -0.440 0.000 0.789 114 Y N -1.881 118.384 120.300 -0.059 0.000 2.636 114 Y HA 0.476 5.017 4.550 -0.016 0.000 0.260 114 Y C 0.660 176.634 175.900 0.123 0.000 1.177 114 Y CA -0.105 57.995 58.100 -0.001 0.000 1.209 114 Y CB 0.502 38.861 38.460 -0.168 0.000 1.166 114 Y HN -0.163 nan 8.280 nan 0.000 0.531 115 S N -0.012 115.892 115.700 0.340 0.000 2.547 115 S HA 0.638 5.101 4.470 -0.013 0.000 0.270 115 S C -1.858 172.910 174.600 0.280 0.000 1.150 115 S CA -0.528 57.836 58.200 0.273 0.000 0.850 115 S CB 0.850 64.127 63.200 0.129 0.000 1.118 115 S HN 0.190 nan 8.310 nan 0.000 0.461 116 Y N 0.113 120.441 120.300 0.047 0.000 2.571 116 Y HA 0.841 5.388 4.550 -0.005 0.000 0.341 116 Y C -0.741 175.168 175.900 0.015 0.000 1.076 116 Y CA -0.821 57.289 58.100 0.016 0.000 1.029 116 Y CB 1.186 39.616 38.460 -0.050 0.000 1.308 116 Y HN 0.551 nan 8.280 nan 0.000 0.461 117 S N 1.339 117.135 115.700 0.160 0.000 2.542 117 S HA 0.774 5.237 4.470 -0.013 0.000 0.293 117 S C -1.355 173.344 174.600 0.166 0.000 1.089 117 S CA -0.273 57.972 58.200 0.075 0.000 0.961 117 S CB 1.858 65.082 63.200 0.040 0.000 1.062 117 S HN 1.042 nan 8.310 nan 0.000 0.483 118 T N 1.768 116.395 114.554 0.122 0.000 2.912 118 T HA 0.674 5.016 4.350 -0.013 0.000 0.299 118 T C -1.144 173.587 174.700 0.051 0.000 1.052 118 T CA -0.274 61.891 62.100 0.108 0.000 0.996 118 T CB 1.744 70.708 68.868 0.161 0.000 1.070 118 T HN 0.671 nan 8.240 nan 0.000 0.465 119 T N 1.952 116.519 114.554 0.022 0.000 2.900 119 T HA 0.774 5.117 4.350 -0.013 0.000 0.303 119 T C -1.462 173.217 174.700 -0.036 0.000 1.142 119 T CA -0.341 61.757 62.100 -0.004 0.000 1.007 119 T CB 1.325 70.190 68.868 -0.005 0.000 1.156 119 T HN 0.934 nan 8.240 nan 0.000 0.490 120 A N 2.659 125.446 122.820 -0.055 0.000 2.331 120 A HA 0.762 5.075 4.320 -0.013 0.000 0.320 120 A C -0.950 176.580 177.584 -0.090 0.000 1.138 120 A CA -0.543 51.436 52.037 -0.095 0.000 0.790 120 A CB 1.144 20.063 19.000 -0.135 0.000 1.206 120 A HN 0.739 nan 8.150 nan 0.000 0.470 121 V N 3.262 123.114 119.914 -0.104 0.000 2.378 121 V HA 0.402 4.514 4.120 -0.013 0.000 0.288 121 V C -0.382 175.610 176.094 -0.169 0.000 1.016 121 V CA -0.560 61.675 62.300 -0.108 0.000 0.840 121 V CB 1.265 33.042 31.823 -0.077 0.000 0.994 121 V HN 0.613 nan 8.190 nan 0.000 0.431 122 V N 4.379 124.166 119.914 -0.212 0.000 2.347 122 V HA 0.625 4.738 4.120 -0.013 0.000 0.280 122 V C 0.424 176.403 176.094 -0.193 0.000 1.021 122 V CA -0.289 61.819 62.300 -0.321 0.000 0.847 122 V CB 1.498 33.061 31.823 -0.433 0.000 0.990 122 V HN 1.007 nan 8.190 nan 0.000 0.444 123 T N 0.889 115.347 114.554 -0.159 0.000 2.887 123 T HA 0.429 4.772 4.350 -0.013 0.000 0.288 123 T C -0.269 174.389 174.700 -0.070 0.000 1.021 123 T CA -0.834 61.211 62.100 -0.092 0.000 1.000 123 T CB 1.281 70.110 68.868 -0.064 0.000 1.034 123 T HN 0.510 nan 8.240 nan 0.000 0.467 124 N N 3.622 122.294 118.700 -0.046 0.000 2.416 124 N HA 0.185 4.917 4.740 -0.013 0.000 0.265 124 N C -1.861 173.641 175.510 -0.012 0.000 1.195 124 N CA -0.931 52.104 53.050 -0.024 0.000 0.943 124 N CB 0.399 38.876 38.487 -0.017 0.000 1.115 124 N HN 0.527 nan 8.380 nan 0.000 0.481 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.106 63.100 0.009 0.000 0.800 125 P CB 0.000 31.717 31.700 0.028 0.000 0.726