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 3neo_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT 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 0.000 175.008 174.990 0.031 0.000 1.270 10 C CA 0.000 59.040 59.018 0.037 0.000 1.963 10 C CB 0.000 27.760 27.740 0.033 0.000 2.134 11 P HA 0.161 nan 4.420 nan 0.000 0.225 11 P C -0.103 177.187 177.300 -0.016 0.000 1.156 11 P CA 0.639 63.783 63.100 0.073 0.000 0.787 11 P CB 0.146 31.956 31.700 0.183 0.000 0.802 12 L N -0.665 120.445 121.223 -0.189 0.000 2.438 12 L HA 0.634 4.961 4.340 -0.021 0.000 0.270 12 L C -1.174 175.610 176.870 -0.142 0.000 0.972 12 L CA -0.670 54.039 54.840 -0.219 0.000 0.831 12 L CB 1.926 43.648 42.059 -0.561 0.000 1.273 12 L HN -0.238 nan 8.230 nan 0.000 0.405 13 M N 5.229 124.763 119.600 -0.109 0.000 2.501 13 M HA 0.649 5.116 4.480 -0.021 0.000 0.293 13 M C -2.041 174.162 176.300 -0.161 0.000 1.192 13 M CA -0.576 54.618 55.300 -0.176 0.000 0.886 13 M CB 2.320 34.803 32.600 -0.195 0.000 1.710 13 M HN 0.383 nan 8.290 nan 0.000 0.457 14 V N 3.735 123.529 119.914 -0.200 0.000 2.588 14 V HA 0.572 4.679 4.120 -0.021 0.000 0.304 14 V C -0.898 175.093 176.094 -0.172 0.000 1.042 14 V CA -0.780 61.429 62.300 -0.152 0.000 0.877 14 V CB 2.152 33.900 31.823 -0.125 0.000 0.996 14 V HN 0.860 nan 8.190 nan 0.000 0.425 15 K N 3.590 123.912 120.400 -0.131 0.000 2.426 15 K HA 0.789 5.097 4.320 -0.021 0.000 0.254 15 K C -1.727 174.811 176.600 -0.103 0.000 0.936 15 K CA -0.392 55.824 56.287 -0.118 0.000 0.801 15 K CB 2.054 34.498 32.500 -0.092 0.000 1.139 15 K HN 0.445 nan 8.250 nan 0.000 0.424 16 V N 5.568 125.409 119.914 -0.121 0.000 2.531 16 V HA 0.505 4.612 4.120 -0.021 0.000 0.301 16 V C -0.633 175.379 176.094 -0.137 0.000 1.034 16 V CA -0.872 61.343 62.300 -0.142 0.000 0.865 16 V CB 1.357 33.051 31.823 -0.216 0.000 0.995 16 V HN 0.694 nan 8.190 nan 0.000 0.424 17 L N 2.896 124.061 121.223 -0.097 0.000 2.330 17 L HA 0.658 4.985 4.340 -0.021 0.000 0.271 17 L C -0.592 176.250 176.870 -0.047 0.000 1.013 17 L CA -0.585 54.219 54.840 -0.060 0.000 0.816 17 L CB 2.096 44.150 42.059 -0.008 0.000 1.287 17 L HN 0.572 nan 8.230 nan 0.000 0.435 18 D N 1.088 121.486 120.400 -0.002 0.000 2.392 18 D HA 0.338 4.965 4.640 -0.021 0.000 0.228 18 D C 0.401 176.808 176.300 0.178 0.000 1.074 18 D CA -0.329 53.732 54.000 0.101 0.000 0.838 18 D CB 2.189 43.057 40.800 0.113 0.000 1.067 18 D HN 0.613 nan 8.370 nan 0.000 0.511 19 A N 3.347 126.313 122.820 0.244 0.000 2.167 19 A HA 0.020 4.328 4.320 -0.021 0.000 0.214 19 A C 1.884 179.588 177.584 0.201 0.000 1.151 19 A CA 0.460 52.613 52.037 0.192 0.000 0.735 19 A CB 0.152 19.255 19.000 0.172 0.000 0.802 19 A HN 0.485 nan 8.150 nan 0.000 0.467 20 V N -0.694 119.397 119.914 0.295 0.000 2.446 20 V HA -0.060 4.048 4.120 -0.021 0.000 0.244 20 V C 2.271 178.476 176.094 0.185 0.000 1.039 20 V CA 1.718 64.163 62.300 0.241 0.000 1.045 20 V CB -0.500 31.522 31.823 0.333 0.000 0.681 20 V HN 0.500 nan 8.190 nan 0.000 0.459 21 R N -0.028 120.590 120.500 0.197 0.000 2.334 21 R HA 0.297 4.625 4.340 -0.021 0.000 0.216 21 R C 1.346 177.705 176.300 0.099 0.000 0.905 21 R CA 0.564 56.745 56.100 0.136 0.000 1.064 21 R CB 0.353 30.733 30.300 0.135 0.000 1.046 21 R HN 0.514 nan 8.270 nan 0.000 0.508 22 G N 1.815 110.675 108.800 0.100 0.000 2.366 22 G HA2 -0.312 3.636 3.960 -0.021 0.000 0.299 22 G HA3 -0.312 3.636 3.960 -0.021 0.000 0.299 22 G C -0.177 174.756 174.900 0.056 0.000 1.020 22 G CA 0.807 45.949 45.100 0.070 0.000 1.026 22 G HN 0.436 nan 8.290 nan 0.000 0.512 23 S N -1.402 114.332 115.700 0.058 0.000 2.638 23 S HA 0.881 5.338 4.470 -0.021 0.000 0.274 23 S C -2.958 171.654 174.600 0.020 0.000 1.157 23 S CA -1.378 56.846 58.200 0.040 0.000 0.826 23 S CB 3.131 66.361 63.200 0.050 0.000 1.139 23 S HN 0.157 nan 8.310 nan 0.000 0.474 24 P HA 0.292 nan 4.420 nan 0.000 0.269 24 P C -0.778 176.490 177.300 -0.054 0.000 1.209 24 P CA -0.030 63.052 63.100 -0.031 0.000 0.776 24 P CB 0.160 31.845 31.700 -0.025 0.000 0.876 25 A N 4.096 126.821 122.820 -0.158 0.000 2.343 25 A HA 0.420 4.727 4.320 -0.021 0.000 0.305 25 A C 0.290 177.738 177.584 -0.226 0.000 1.308 25 A CA -0.502 51.331 52.037 -0.338 0.000 0.949 25 A CB -0.798 17.745 19.000 -0.762 0.000 1.148 25 A HN 0.445 nan 8.150 nan 0.000 0.545 26 I N 2.095 122.646 120.570 -0.032 0.000 2.428 26 I HA 0.235 4.393 4.170 -0.021 0.000 0.296 26 I C 0.879 177.019 176.117 0.039 0.000 0.985 26 I CA -0.356 60.946 61.300 0.003 0.000 1.260 26 I CB 1.099 39.121 38.000 0.037 0.000 1.389 26 I HN 0.794 nan 8.210 nan 0.000 0.484 27 N N 2.921 121.620 118.700 -0.001 0.000 2.747 27 N HA -0.154 4.574 4.740 -0.021 0.000 0.249 27 N C -0.945 174.573 175.510 0.013 0.000 1.107 27 N CA 0.362 53.417 53.050 0.009 0.000 0.707 27 N CB -0.823 37.682 38.487 0.030 0.000 1.054 27 N HN 0.305 nan 8.380 nan 0.000 0.555 28 V N 0.585 120.467 119.914 -0.054 0.000 2.461 28 V HA 0.622 4.730 4.120 -0.021 0.000 0.275 28 V C 1.121 177.175 176.094 -0.067 0.000 1.047 28 V CA -0.283 61.967 62.300 -0.084 0.000 0.955 28 V CB 1.037 32.714 31.823 -0.243 0.000 0.988 28 V HN 0.426 nan 8.190 nan 0.000 0.471 29 A N 5.519 128.325 122.820 -0.023 0.000 2.388 29 A HA 0.646 4.953 4.320 -0.021 0.000 0.257 29 A C -0.397 177.171 177.584 -0.027 0.000 1.095 29 A CA -0.213 51.808 52.037 -0.027 0.000 0.791 29 A CB 0.540 19.574 19.000 0.055 0.000 1.029 29 A HN 0.716 nan 8.150 nan 0.000 0.489 30 V N 4.339 124.181 119.914 -0.121 0.000 2.623 30 V HA 0.382 4.489 4.120 -0.021 0.000 0.304 30 V C -0.680 175.282 176.094 -0.221 0.000 1.054 30 V CA -0.567 61.678 62.300 -0.093 0.000 0.882 30 V CB 1.670 33.429 31.823 -0.108 0.000 1.002 30 V HN 0.972 nan 8.190 nan 0.000 0.424 31 H N 2.850 121.874 119.070 -0.078 0.000 2.529 31 H HA 0.665 5.208 4.556 -0.021 0.000 0.348 31 H C -1.187 174.008 175.328 -0.222 0.000 1.079 31 H CA -0.479 55.457 56.048 -0.186 0.000 1.198 31 H CB 2.633 32.311 29.762 -0.140 0.000 1.521 31 H HN 0.409 nan 8.280 nan 0.000 0.514 32 V N 4.653 124.418 119.914 -0.248 0.000 2.555 32 V HA 0.371 4.479 4.120 -0.021 0.000 0.302 32 V C -0.641 175.298 176.094 -0.259 0.000 1.038 32 V CA -0.604 61.654 62.300 -0.069 0.000 0.887 32 V CB 1.248 33.158 31.823 0.146 0.000 0.991 32 V HN 0.480 nan 8.190 nan 0.000 0.434 33 F N 2.581 122.634 119.950 0.171 0.000 2.593 33 F HA 0.746 5.260 4.527 -0.022 0.000 0.320 33 F C 0.098 176.046 175.800 0.248 0.000 1.060 33 F CA -0.835 57.306 58.000 0.235 0.000 0.940 33 F CB 2.000 41.071 39.000 0.118 0.000 1.268 33 F HN 0.307 nan 8.300 nan 0.000 0.475 34 R N 1.545 122.297 120.500 0.419 0.000 2.621 34 R HA 0.403 4.731 4.340 -0.021 0.000 0.292 34 R C -1.118 175.199 176.300 0.028 0.000 0.969 34 R CA -0.948 55.125 56.100 -0.045 0.000 0.887 34 R CB 1.711 31.783 30.300 -0.380 0.000 1.180 34 R HN 0.707 nan 8.270 nan 0.000 0.450 35 K N 2.483 122.706 120.400 -0.295 0.000 2.412 35 K HA 0.201 4.508 4.320 -0.021 0.000 0.284 35 K C -0.430 175.957 176.600 -0.354 0.000 1.046 35 K CA 0.044 55.962 56.287 -0.615 0.000 0.999 35 K CB 0.925 32.944 32.500 -0.802 0.000 0.941 35 K HN 0.640 nan 8.250 nan 0.000 0.474 36 A N 3.403 126.060 122.820 -0.273 0.000 2.259 36 A HA 0.445 4.752 4.320 -0.021 0.000 0.278 36 A C 1.239 178.718 177.584 -0.175 0.000 1.107 36 A CA 0.337 52.276 52.037 -0.164 0.000 0.828 36 A CB 0.426 19.370 19.000 -0.092 0.000 1.111 36 A HN 0.919 nan 8.150 nan 0.000 0.498 37 A N 0.236 122.985 122.820 -0.119 0.000 1.958 37 A HA -0.194 4.113 4.320 -0.021 0.000 0.221 37 A C 1.299 178.817 177.584 -0.110 0.000 1.178 37 A CA 2.266 54.240 52.037 -0.105 0.000 0.642 37 A CB -0.742 18.216 19.000 -0.069 0.000 0.816 37 A HN 0.895 nan 8.150 nan 0.000 0.453 38 D N -2.239 118.097 120.400 -0.106 0.000 2.325 38 D HA 0.133 4.760 4.640 -0.021 0.000 0.234 38 D C -0.129 176.090 176.300 -0.135 0.000 1.122 38 D CA 0.529 54.470 54.000 -0.098 0.000 0.850 38 D CB -0.318 40.440 40.800 -0.071 0.000 0.921 38 D HN 0.295 nan 8.370 nan 0.000 0.513 39 D N -0.549 119.736 120.400 -0.193 0.000 3.079 39 D HA -0.159 4.468 4.640 -0.021 0.000 0.214 39 D C -0.274 175.809 176.300 -0.362 0.000 1.145 39 D CA 1.541 55.377 54.000 -0.273 0.000 0.958 39 D CB -1.571 39.108 40.800 -0.202 0.000 1.117 39 D HN 0.596 nan 8.370 nan 0.000 0.416 40 T N -3.398 110.977 114.554 -0.298 0.000 2.934 40 T HA 0.527 4.864 4.350 -0.021 0.000 0.283 40 T C 0.200 174.691 174.700 -0.348 0.000 1.005 40 T CA -0.733 61.204 62.100 -0.271 0.000 1.041 40 T CB 0.957 69.767 68.868 -0.098 0.000 1.042 40 T HN 0.174 nan 8.240 nan 0.000 0.505 41 W N 1.708 122.979 121.300 -0.049 0.000 2.485 41 W HA 0.338 4.986 4.660 -0.020 0.000 0.315 41 W C 0.664 177.250 176.519 0.111 0.000 1.304 41 W CA -0.630 56.707 57.345 -0.013 0.000 1.345 41 W CB 0.283 29.642 29.460 -0.168 0.000 1.368 41 W HN 0.605 nan 8.180 nan 0.000 0.497 42 E N 4.873 125.295 120.200 0.371 0.000 2.249 42 E HA 0.199 4.536 4.350 -0.021 0.000 0.280 42 E C -2.152 174.723 176.600 0.459 0.000 1.016 42 E CA -2.030 54.570 56.400 0.333 0.000 0.830 42 E CB 0.886 30.701 29.700 0.191 0.000 1.081 42 E HN -0.042 nan 8.360 nan 0.000 0.395 43 P HA -0.066 nan 4.420 nan 0.000 0.263 43 P C -0.734 176.642 177.300 0.128 0.000 1.195 43 P CA 0.455 63.623 63.100 0.114 0.000 0.762 43 P CB 0.273 32.021 31.700 0.080 0.000 0.799 44 F N 3.718 123.605 119.950 -0.105 0.000 2.537 44 F HA 0.586 5.100 4.527 -0.021 0.000 0.277 44 F C 0.212 175.988 175.800 -0.041 0.000 1.013 44 F CA 0.579 58.584 58.000 0.009 0.000 1.332 44 F CB 0.377 39.463 39.000 0.144 0.000 1.108 44 F HN 0.372 nan 8.300 nan 0.000 0.679 45 A N -0.377 122.391 122.820 -0.087 0.000 2.586 45 A HA 0.640 4.947 4.320 -0.021 0.000 0.291 45 A C -1.133 176.342 177.584 -0.183 0.000 1.062 45 A CA 0.041 51.964 52.037 -0.192 0.000 0.666 45 A CB 0.567 19.452 19.000 -0.193 0.000 1.281 45 A HN 0.497 nan 8.150 nan 0.000 0.421 46 S N -0.728 114.840 115.700 -0.220 0.000 2.625 46 S HA 0.994 5.451 4.470 -0.021 0.000 0.271 46 S C -0.160 174.285 174.600 -0.259 0.000 1.161 46 S CA -0.073 57.934 58.200 -0.321 0.000 0.820 46 S CB 1.292 64.160 63.200 -0.554 0.000 1.137 46 S HN 2.662 nan 8.310 nan 0.000 0.470 47 G N 0.097 108.728 108.800 -0.282 0.000 2.430 47 G HA2 0.580 4.527 3.960 -0.021 0.000 0.300 47 G HA3 0.580 4.527 3.960 -0.021 0.000 0.300 47 G C -2.318 172.482 174.900 -0.166 0.000 1.330 47 G CA -0.894 44.094 45.100 -0.187 0.000 0.813 47 G HN 0.740 nan 8.290 nan 0.000 0.487 48 K N 0.207 120.539 120.400 -0.112 0.000 2.318 48 K HA 0.651 4.958 4.320 -0.021 0.000 0.249 48 K C 0.135 176.688 176.600 -0.079 0.000 0.942 48 K CA -0.606 55.628 56.287 -0.089 0.000 0.808 48 K CB 1.995 34.458 32.500 -0.061 0.000 1.189 48 K HN 0.779 nan 8.250 nan 0.000 0.428 49 T N -0.833 113.669 114.554 -0.086 0.000 2.918 49 T HA 0.144 4.481 4.350 -0.021 0.000 0.302 49 T C 0.731 175.400 174.700 -0.052 0.000 1.045 49 T CA -0.737 61.312 62.100 -0.085 0.000 1.114 49 T CB 0.977 69.775 68.868 -0.117 0.000 0.965 49 T HN 0.566 nan 8.240 nan 0.000 0.540 50 S N 1.613 117.292 115.700 -0.034 0.000 2.598 50 S HA 0.230 4.688 4.470 -0.021 0.000 0.267 50 S C 1.114 175.706 174.600 -0.012 0.000 1.189 50 S CA -0.724 57.469 58.200 -0.012 0.000 1.010 50 S CB 0.234 63.442 63.200 0.014 0.000 1.084 50 S HN 0.792 nan 8.310 nan 0.000 0.541 51 E N 0.471 120.670 120.200 -0.002 0.000 2.268 51 E HA -0.085 4.252 4.350 -0.021 0.000 0.195 51 E C 1.624 178.223 176.600 -0.001 0.000 0.995 51 E CA 1.167 57.567 56.400 -0.000 0.000 0.836 51 E CB -0.169 29.532 29.700 0.003 0.000 0.763 51 E HN 0.744 nan 8.360 nan 0.000 0.491 52 S N -1.071 114.630 115.700 0.001 0.000 2.605 52 S HA 0.206 4.664 4.470 -0.021 0.000 0.217 52 S C 1.414 176.003 174.600 -0.018 0.000 0.958 52 S CA 0.202 58.402 58.200 0.001 0.000 0.919 52 S CB 0.570 63.781 63.200 0.018 0.000 0.780 52 S HN 0.302 nan 8.310 nan 0.000 0.507 53 G N 0.670 109.447 108.800 -0.039 0.000 2.153 53 G HA2 -0.255 3.693 3.960 -0.021 0.000 0.252 53 G HA3 -0.255 3.693 3.960 -0.021 0.000 0.252 53 G C -0.309 174.537 174.900 -0.090 0.000 0.994 53 G CA 0.311 45.364 45.100 -0.077 0.000 0.698 53 G HN 0.635 nan 8.290 nan 0.000 0.521 54 E N -0.960 119.200 120.200 -0.068 0.000 2.202 54 E HA 0.665 5.002 4.350 -0.021 0.000 0.272 54 E C -0.620 175.895 176.600 -0.143 0.000 0.951 54 E CA -1.028 55.296 56.400 -0.127 0.000 0.813 54 E CB 2.045 31.702 29.700 -0.071 0.000 1.151 54 E HN 0.192 nan 8.360 nan 0.000 0.398 55 L N 3.637 124.704 121.223 -0.260 0.000 2.388 55 L HA 0.294 4.621 4.340 -0.021 0.000 0.267 55 L C -1.325 175.368 176.870 -0.294 0.000 0.995 55 L CA -0.310 54.410 54.840 -0.199 0.000 0.864 55 L CB 0.450 42.416 42.059 -0.155 0.000 1.216 55 L HN 0.570 nan 8.230 nan 0.000 0.430 56 H N 3.002 122.035 119.070 -0.063 0.000 2.615 56 H HA 0.574 5.117 4.556 -0.021 0.000 0.346 56 H C 0.789 176.077 175.328 -0.067 0.000 1.200 56 H CA 0.020 56.032 56.048 -0.060 0.000 1.264 56 H CB 1.886 31.619 29.762 -0.048 0.000 1.699 56 H HN 0.755 nan 8.280 nan 0.000 0.567 57 G N 0.791 109.634 108.800 0.071 0.000 2.143 57 G HA2 -0.269 3.679 3.960 -0.021 0.000 0.248 57 G HA3 -0.269 3.679 3.960 -0.021 0.000 0.248 57 G C 1.105 175.979 174.900 -0.043 0.000 0.991 57 G CA 0.560 45.664 45.100 0.007 0.000 0.689 57 G HN 0.541 nan 8.290 nan 0.000 0.522 58 L N -0.959 120.223 121.223 -0.068 0.000 2.083 58 L HA 0.161 4.489 4.340 -0.021 0.000 0.209 58 L C 1.761 178.568 176.870 -0.104 0.000 1.083 58 L CA 2.047 56.831 54.840 -0.094 0.000 0.752 58 L CB -0.061 41.940 42.059 -0.097 0.000 0.899 58 L HN 0.486 nan 8.230 nan 0.000 0.433 59 T N -2.465 112.036 114.554 -0.089 0.000 2.671 59 T HA 0.436 4.774 4.350 -0.021 0.000 0.300 59 T C -0.890 173.801 174.700 -0.015 0.000 1.238 59 T CA -0.148 61.916 62.100 -0.060 0.000 1.020 59 T CB 1.679 70.575 68.868 0.047 0.000 1.503 59 T HN 0.157 nan 8.240 nan 0.000 0.497 60 T N -1.002 113.584 114.554 0.055 0.000 2.916 60 T HA 0.543 4.880 4.350 -0.021 0.000 0.292 60 T C 0.816 175.615 174.700 0.164 0.000 1.064 60 T CA -0.638 61.509 62.100 0.078 0.000 1.011 60 T CB 1.655 70.556 68.868 0.056 0.000 1.152 60 T HN 0.645 nan 8.240 nan 0.000 0.510 61 E N 0.482 120.769 120.200 0.145 0.000 2.118 61 E HA -0.181 4.156 4.350 -0.021 0.000 0.195 61 E C 1.702 178.410 176.600 0.180 0.000 0.992 61 E CA 1.465 57.974 56.400 0.182 0.000 0.804 61 E CB -0.108 29.667 29.700 0.125 0.000 0.741 61 E HN 0.734 nan 8.360 nan 0.000 0.458 62 E N 0.934 121.215 120.200 0.136 0.000 2.077 62 E HA -0.194 4.143 4.350 -0.021 0.000 0.193 62 E C 1.920 178.618 176.600 0.163 0.000 0.989 62 E CA 1.135 57.608 56.400 0.120 0.000 0.800 62 E CB -0.009 29.740 29.700 0.082 0.000 0.746 62 E HN 0.270 nan 8.360 nan 0.000 0.452 63 E N -0.605 119.716 120.200 0.202 0.000 2.216 63 E HA -0.092 4.245 4.350 -0.021 0.000 0.192 63 E C -0.040 176.857 176.600 0.496 0.000 0.988 63 E CA 0.024 56.583 56.400 0.265 0.000 0.834 63 E CB 0.101 29.899 29.700 0.162 0.000 0.772 63 E HN 0.144 nan 8.360 nan 0.000 0.479 64 F N 3.259 123.381 119.950 0.286 0.000 2.626 64 F HA 0.153 4.667 4.527 -0.021 0.000 0.353 64 F C 0.012 175.911 175.800 0.164 0.000 1.230 64 F CA -1.142 57.006 58.000 0.246 0.000 1.298 64 F CB -0.404 38.670 39.000 0.122 0.000 1.670 64 F HN -0.222 nan 8.300 nan 0.000 0.633 65 V N 0.434 120.427 119.914 0.133 0.000 3.336 65 V HA 0.362 4.469 4.120 -0.021 0.000 0.304 65 V C 0.524 176.567 176.094 -0.084 0.000 1.073 65 V CA -1.169 61.142 62.300 0.017 0.000 1.074 65 V CB 0.459 32.326 31.823 0.075 0.000 1.161 65 V HN 0.416 nan 8.190 nan 0.000 0.460 66 E N 0.657 120.815 120.200 -0.070 0.000 2.481 66 E HA 0.446 4.784 4.350 -0.021 0.000 0.263 66 E C 0.301 176.851 176.600 -0.083 0.000 0.992 66 E CA 1.026 57.381 56.400 -0.075 0.000 0.938 66 E CB 0.452 30.121 29.700 -0.050 0.000 0.933 66 E HN 1.169 nan 8.360 nan 0.000 0.453 67 G N 1.489 110.226 108.800 -0.105 0.000 2.315 67 G HA2 0.259 4.206 3.960 -0.021 0.000 0.294 67 G HA3 0.259 4.206 3.960 -0.021 0.000 0.294 67 G C -1.368 173.335 174.900 -0.328 0.000 1.300 67 G CA -1.054 43.868 45.100 -0.296 0.000 0.843 67 G HN 0.386 nan 8.290 nan 0.000 0.527 68 I N 0.723 121.043 120.570 -0.416 0.000 2.336 68 I HA 0.467 4.624 4.170 -0.021 0.000 0.292 68 I C -0.857 175.042 176.117 -0.363 0.000 0.991 68 I CA -0.609 60.526 61.300 -0.274 0.000 1.227 68 I CB 1.234 39.153 38.000 -0.135 0.000 1.366 68 I HN 0.384 nan 8.210 nan 0.000 0.466 69 Y N 4.936 125.040 120.300 -0.326 0.000 2.509 69 Y HA 0.492 5.029 4.550 -0.022 0.000 0.341 69 Y C -0.013 175.749 175.900 -0.229 0.000 1.038 69 Y CA -0.796 57.120 58.100 -0.307 0.000 1.089 69 Y CB 1.939 39.982 38.460 -0.694 0.000 1.241 69 Y HN 0.387 nan 8.280 nan 0.000 0.468 70 K N 2.004 122.392 120.400 -0.019 0.000 2.463 70 K HA 0.664 4.971 4.320 -0.021 0.000 0.255 70 K C -2.075 174.558 176.600 0.055 0.000 0.942 70 K CA -0.581 55.594 56.287 -0.186 0.000 0.814 70 K CB 1.375 33.356 32.500 -0.865 0.000 1.122 70 K HN 0.532 nan 8.250 nan 0.000 0.425 71 V N 4.301 124.277 119.914 0.104 0.000 2.328 71 V HA 0.223 4.330 4.120 -0.021 0.000 0.278 71 V C -0.390 175.726 176.094 0.037 0.000 1.021 71 V CA -0.611 61.755 62.300 0.111 0.000 0.838 71 V CB 1.081 32.991 31.823 0.146 0.000 0.999 71 V HN 0.825 nan 8.190 nan 0.000 0.447 72 E N 6.138 126.365 120.200 0.045 0.000 2.102 72 E HA 0.480 4.817 4.350 -0.021 0.000 0.263 72 E C -1.016 175.580 176.600 -0.007 0.000 0.894 72 E CA -0.596 55.771 56.400 -0.054 0.000 0.746 72 E CB 1.055 30.667 29.700 -0.147 0.000 1.129 72 E HN 0.681 nan 8.360 nan 0.000 0.416 73 I N 3.873 124.420 120.570 -0.039 0.000 2.325 73 I HA 0.093 4.250 4.170 -0.021 0.000 0.291 73 I C 0.143 176.262 176.117 0.003 0.000 1.019 73 I CA -0.625 60.652 61.300 -0.039 0.000 1.302 73 I CB 1.029 38.966 38.000 -0.104 0.000 1.401 73 I HN 0.568 nan 8.210 nan 0.000 0.485 74 D N 5.176 125.598 120.400 0.037 0.000 2.600 74 D HA -0.019 4.609 4.640 -0.021 0.000 0.226 74 D C 1.563 177.901 176.300 0.063 0.000 1.119 74 D CA -0.044 54.004 54.000 0.079 0.000 1.051 74 D CB 0.463 41.325 40.800 0.103 0.000 1.106 74 D HN 0.680 nan 8.370 nan 0.000 0.491 75 T N -0.263 114.330 114.554 0.065 0.000 2.788 75 T HA -0.213 4.125 4.350 -0.021 0.000 0.268 75 T C 1.824 176.667 174.700 0.238 0.000 1.044 75 T CA 0.985 63.144 62.100 0.099 0.000 1.139 75 T CB -0.085 68.874 68.868 0.153 0.000 0.867 75 T HN 0.291 nan 8.240 nan 0.000 0.454 76 K N 1.057 121.590 120.400 0.223 0.000 2.032 76 K HA -0.109 4.198 4.320 -0.021 0.000 0.209 76 K C 2.587 179.296 176.600 0.181 0.000 1.048 76 K CA 1.690 58.110 56.287 0.222 0.000 0.927 76 K CB -0.369 32.205 32.500 0.125 0.000 0.712 76 K HN 0.385 nan 8.250 nan 0.000 0.441 77 S N 0.055 115.831 115.700 0.128 0.000 2.382 77 S HA -0.171 4.286 4.470 -0.021 0.000 0.228 77 S C 1.578 176.222 174.600 0.074 0.000 1.027 77 S CA 1.217 59.471 58.200 0.090 0.000 0.991 77 S CB -0.511 62.735 63.200 0.077 0.000 0.823 77 S HN 0.415 nan 8.310 nan 0.000 0.469 78 Y N 1.161 121.421 120.300 -0.068 0.000 2.053 78 Y HA -0.248 4.289 4.550 -0.022 0.000 0.277 78 Y C 1.933 177.726 175.900 -0.179 0.000 1.159 78 Y CA 1.478 59.459 58.100 -0.198 0.000 1.125 78 Y CB -0.726 37.507 38.460 -0.379 0.000 0.969 78 Y HN 0.269 nan 8.280 nan 0.000 0.492 79 W N 0.772 122.080 121.300 0.012 0.000 2.363 79 W HA -0.160 4.492 4.660 -0.012 0.000 0.296 79 W C 2.505 178.965 176.519 -0.097 0.000 1.212 79 W CA 1.447 58.746 57.345 -0.076 0.000 1.260 79 W CB -0.237 29.256 29.460 0.055 0.000 1.131 79 W HN -0.048 nan 8.180 nan 0.000 0.530 80 K N 0.068 120.564 120.400 0.160 0.000 2.026 80 K HA -0.143 4.164 4.320 -0.021 0.000 0.208 80 K C 2.275 178.887 176.600 0.019 0.000 1.048 80 K CA 1.418 57.756 56.287 0.085 0.000 0.929 80 K CB -0.616 31.927 32.500 0.072 0.000 0.713 80 K HN 0.110 nan 8.250 nan 0.000 0.439 81 A N 1.301 124.101 122.820 -0.034 0.000 1.978 81 A HA -0.139 4.168 4.320 -0.021 0.000 0.220 81 A C 1.910 179.440 177.584 -0.089 0.000 1.170 81 A CA 1.306 53.303 52.037 -0.068 0.000 0.636 81 A CB -0.560 18.383 19.000 -0.095 0.000 0.810 81 A HN 0.208 nan 8.150 nan 0.000 0.448 82 L N -1.404 119.742 121.223 -0.129 0.000 2.599 82 L HA 0.169 4.496 4.340 -0.021 0.000 0.230 82 L C 1.659 178.544 176.870 0.025 0.000 1.141 82 L CA 0.501 55.298 54.840 -0.072 0.000 0.877 82 L CB -0.338 41.653 42.059 -0.114 0.000 1.009 82 L HN 0.594 nan 8.230 nan 0.000 0.447 83 G N 0.500 109.323 108.800 0.038 0.000 2.141 83 G HA2 -0.230 3.717 3.960 -0.021 0.000 0.242 83 G HA3 -0.230 3.717 3.960 -0.021 0.000 0.242 83 G C 0.250 175.192 174.900 0.071 0.000 0.982 83 G CA -0.257 44.871 45.100 0.048 0.000 0.662 83 G HN 0.221 nan 8.290 nan 0.000 0.527 84 I N 1.143 121.783 120.570 0.116 0.000 2.428 84 I HA 0.415 4.573 4.170 -0.021 0.000 0.296 84 I C 0.257 176.429 176.117 0.092 0.000 0.985 84 I CA -0.479 60.884 61.300 0.105 0.000 1.260 84 I CB 1.761 39.844 38.000 0.138 0.000 1.389 84 I HN 0.044 nan 8.210 nan 0.000 0.484 85 S N 7.108 122.834 115.700 0.042 0.000 2.415 85 S HA 0.371 4.828 4.470 -0.021 0.000 0.313 85 S C -2.035 172.519 174.600 -0.076 0.000 1.067 85 S CA -1.012 57.197 58.200 0.017 0.000 1.099 85 S CB 0.556 63.770 63.200 0.023 0.000 0.991 85 S HN 0.490 nan 8.310 nan 0.000 0.491 86 P HA 0.327 nan 4.420 nan 0.000 0.281 86 P C 0.499 177.580 177.300 -0.364 0.000 1.281 86 P CA -0.760 62.161 63.100 -0.299 0.000 0.811 86 P CB 0.746 32.405 31.700 -0.067 0.000 1.154 87 F N 0.283 119.773 119.950 -0.766 0.000 2.118 87 F HA 0.030 4.544 4.527 -0.022 0.000 0.293 87 F C 1.025 176.558 175.800 -0.444 0.000 1.102 87 F CA 0.993 58.562 58.000 -0.719 0.000 1.247 87 F CB -0.731 37.703 39.000 -0.942 0.000 1.017 87 F HN 0.278 nan 8.300 nan 0.000 0.475 88 H N 0.502 119.541 119.070 -0.052 0.000 2.551 88 H HA 0.153 4.697 4.556 -0.020 0.000 0.358 88 H C 1.248 176.492 175.328 -0.140 0.000 1.151 88 H CA -0.036 55.958 56.048 -0.090 0.000 1.374 88 H CB 0.628 30.482 29.762 0.154 0.000 1.473 88 H HN 0.071 nan 8.280 nan 0.000 0.574 89 E N 1.363 121.479 120.200 -0.139 0.000 2.112 89 E HA -0.053 4.285 4.350 -0.021 0.000 0.190 89 E C 0.362 176.936 176.600 -0.043 0.000 0.979 89 E CA 1.050 57.362 56.400 -0.147 0.000 0.814 89 E CB 0.181 29.728 29.700 -0.255 0.000 0.762 89 E HN 0.777 nan 8.360 nan 0.000 0.460 90 H N -3.173 115.922 119.070 0.041 0.000 2.917 90 H HA 0.641 5.185 4.556 -0.020 0.000 0.299 90 H C -1.389 173.817 175.328 -0.203 0.000 1.418 90 H CA -0.896 55.125 56.048 -0.044 0.000 1.138 90 H CB 0.934 30.667 29.762 -0.049 0.000 1.830 90 H HN -0.065 nan 8.280 nan 0.000 0.514 91 A N 0.998 123.715 122.820 -0.172 0.000 2.303 91 A HA 0.438 4.746 4.320 -0.021 0.000 0.320 91 A C -0.447 177.054 177.584 -0.139 0.000 1.192 91 A CA -0.570 51.105 52.037 -0.603 0.000 0.821 91 A CB 1.127 19.532 19.000 -0.992 0.000 1.188 91 A HN 0.648 nan 8.150 nan 0.000 0.492 92 E N 1.771 121.973 120.200 0.004 0.000 2.187 92 E HA 0.578 4.915 4.350 -0.021 0.000 0.268 92 E C -1.545 175.106 176.600 0.084 0.000 0.896 92 E CA -0.479 55.951 56.400 0.050 0.000 0.766 92 E CB 1.819 31.590 29.700 0.118 0.000 1.142 92 E HN 0.423 nan 8.360 nan 0.000 0.408 93 V N 4.377 124.341 119.914 0.083 0.000 2.487 93 V HA 0.435 4.542 4.120 -0.021 0.000 0.298 93 V C -0.636 175.595 176.094 0.228 0.000 1.028 93 V CA -0.793 61.602 62.300 0.159 0.000 0.860 93 V CB 1.744 33.654 31.823 0.144 0.000 0.991 93 V HN 0.447 nan 8.190 nan 0.000 0.427 94 V N 6.275 126.343 119.914 0.257 0.000 2.531 94 V HA 0.719 4.826 4.120 -0.021 0.000 0.301 94 V C -0.776 175.531 176.094 0.354 0.000 1.034 94 V CA -0.515 61.926 62.300 0.235 0.000 0.865 94 V CB 1.461 33.372 31.823 0.148 0.000 0.995 94 V HN 0.840 nan 8.190 nan 0.000 0.424 95 F N 1.062 121.084 119.950 0.120 0.000 2.654 95 F HA 0.721 5.235 4.527 -0.022 0.000 0.308 95 F C -0.322 175.539 175.800 0.102 0.000 1.108 95 F CA -0.934 57.122 58.000 0.094 0.000 0.957 95 F CB 1.262 40.296 39.000 0.057 0.000 1.309 95 F HN 0.237 nan 8.300 nan 0.000 0.446 96 T N 2.565 117.206 114.554 0.146 0.000 2.761 96 T HA 0.641 4.978 4.350 -0.021 0.000 0.296 96 T C 0.026 174.800 174.700 0.123 0.000 0.934 96 T CA 0.087 62.216 62.100 0.047 0.000 1.091 96 T CB 0.603 69.510 68.868 0.066 0.000 0.896 96 T HN 0.901 nan 8.240 nan 0.000 0.515 97 A N 3.751 126.551 122.820 -0.033 0.000 2.324 97 A HA 0.650 4.958 4.320 -0.021 0.000 0.330 97 A C 0.653 178.207 177.584 -0.051 0.000 1.165 97 A CA -0.980 50.999 52.037 -0.096 0.000 0.813 97 A CB 0.020 18.680 19.000 -0.566 0.000 1.197 97 A HN 0.970 nan 8.150 nan 0.000 0.484 98 N N 0.743 119.514 118.700 0.118 0.000 2.741 98 N HA -0.199 4.528 4.740 -0.021 0.000 0.250 98 N C 0.309 175.846 175.510 0.045 0.000 1.115 98 N CA 0.924 54.014 53.050 0.068 0.000 0.724 98 N CB -0.659 37.784 38.487 -0.074 0.000 1.090 98 N HN 0.759 nan 8.380 nan 0.000 0.558 99 D N 0.042 120.483 120.400 0.069 0.000 2.178 99 D HA 0.012 4.639 4.640 -0.021 0.000 0.202 99 D C 0.483 176.806 176.300 0.039 0.000 0.974 99 D CA 1.106 55.133 54.000 0.044 0.000 0.841 99 D CB 0.062 40.894 40.800 0.053 0.000 0.953 99 D HN 0.392 nan 8.370 nan 0.000 0.478 100 S N -0.223 115.507 115.700 0.051 0.000 2.526 100 S HA 0.549 5.006 4.470 -0.021 0.000 0.245 100 S C 0.365 174.985 174.600 0.033 0.000 1.103 100 S CA 0.061 58.283 58.200 0.036 0.000 1.095 100 S CB 0.751 63.972 63.200 0.035 0.000 0.826 100 S HN 0.524 nan 8.310 nan 0.000 0.468 101 G N 2.469 111.290 108.800 0.034 0.000 2.612 101 G HA2 -0.060 3.888 3.960 -0.021 0.000 0.686 101 G HA3 -0.060 3.888 3.960 -0.021 0.000 0.686 101 G C -3.532 171.397 174.900 0.048 0.000 1.274 101 G CA -1.416 43.704 45.100 0.033 0.000 0.849 101 G HN 0.114 nan 8.290 nan 0.000 0.595 102 P HA 0.393 nan 4.420 nan 0.000 0.267 102 P C -0.136 177.208 177.300 0.074 0.000 1.205 102 P CA 0.095 63.245 63.100 0.082 0.000 0.765 102 P CB 0.595 32.346 31.700 0.084 0.000 0.828 103 R N 2.630 123.197 120.500 0.112 0.000 2.912 103 R HA 0.554 4.881 4.340 -0.021 0.000 0.262 103 R C -0.156 176.110 176.300 -0.057 0.000 1.057 103 R CA -1.030 55.026 56.100 -0.073 0.000 0.981 103 R CB 1.339 31.453 30.300 -0.310 0.000 1.201 103 R HN 0.342 nan 8.270 nan 0.000 0.484 104 R N 1.254 121.631 120.500 -0.205 0.000 2.346 104 R HA 0.394 4.722 4.340 -0.021 0.000 0.311 104 R C -0.780 175.336 176.300 -0.306 0.000 0.983 104 R CA -0.566 55.474 56.100 -0.100 0.000 0.880 104 R CB 0.311 30.584 30.300 -0.046 0.000 1.100 104 R HN 0.493 nan 8.270 nan 0.000 0.453 105 Y N 0.111 120.431 120.300 0.033 0.000 2.341 105 Y HA 0.343 4.880 4.550 -0.021 0.000 0.338 105 Y C 0.335 176.182 175.900 -0.088 0.000 0.965 105 Y CA -0.523 57.555 58.100 -0.037 0.000 1.108 105 Y CB 2.188 40.633 38.460 -0.025 0.000 1.180 105 Y HN 0.343 nan 8.280 nan 0.000 0.458 106 T N 5.251 119.810 114.554 0.009 0.000 2.758 106 T HA 0.466 4.803 4.350 -0.021 0.000 0.285 106 T C -0.413 174.253 174.700 -0.057 0.000 0.981 106 T CA -0.524 61.554 62.100 -0.036 0.000 0.965 106 T CB 0.405 69.244 68.868 -0.048 0.000 0.927 106 T HN 0.252 nan 8.240 nan 0.000 0.448 107 I N 3.410 123.935 120.570 -0.076 0.000 2.312 107 I HA 0.512 4.669 4.170 -0.021 0.000 0.290 107 I C 0.459 176.535 176.117 -0.067 0.000 1.008 107 I CA -1.020 60.229 61.300 -0.085 0.000 1.226 107 I CB 0.417 38.365 38.000 -0.086 0.000 1.371 107 I HN 0.655 nan 8.210 nan 0.000 0.468 108 A N 5.800 128.590 122.820 -0.049 0.000 2.304 108 A HA 0.896 5.203 4.320 -0.021 0.000 0.323 108 A C -0.214 177.360 177.584 -0.017 0.000 1.195 108 A CA -0.460 51.554 52.037 -0.039 0.000 0.826 108 A CB 1.163 20.146 19.000 -0.028 0.000 1.184 108 A HN 0.801 nan 8.150 nan 0.000 0.496 109 A N 1.725 124.532 122.820 -0.021 0.000 2.386 109 A HA 0.731 5.038 4.320 -0.021 0.000 0.311 109 A C -1.263 176.331 177.584 0.016 0.000 1.068 109 A CA -0.460 51.584 52.037 0.011 0.000 0.743 109 A CB 1.255 20.241 19.000 -0.023 0.000 1.258 109 A HN 1.491 nan 8.150 nan 0.000 0.429 110 L N 2.506 123.773 121.223 0.073 0.000 2.333 110 L HA 0.704 5.031 4.340 -0.021 0.000 0.280 110 L C -1.330 175.639 176.870 0.166 0.000 1.004 110 L CA -0.261 54.632 54.840 0.088 0.000 0.820 110 L CB 1.227 43.336 42.059 0.083 0.000 1.247 110 L HN 0.615 nan 8.230 nan 0.000 0.416 111 L N 4.362 125.701 121.223 0.194 0.000 2.322 111 L HA 0.698 5.025 4.340 -0.021 0.000 0.281 111 L C -0.196 177.034 176.870 0.600 0.000 1.014 111 L CA -0.380 54.692 54.840 0.387 0.000 0.815 111 L CB 1.747 43.986 42.059 0.300 0.000 1.247 111 L HN 0.611 nan 8.230 nan 0.000 0.421 112 S N 2.103 118.116 115.700 0.521 0.000 2.599 112 S HA 0.466 4.923 4.470 -0.021 0.000 0.294 112 S C -2.049 172.494 174.600 -0.095 0.000 1.094 112 S CA -1.078 57.280 58.200 0.264 0.000 0.931 112 S CB 2.382 65.668 63.200 0.142 0.000 1.093 112 S HN 0.357 nan 8.310 nan 0.000 0.488 113 P HA -0.070 nan 4.420 nan 0.000 0.216 113 P C 0.127 177.242 177.300 -0.308 0.000 1.150 113 P CA 1.418 63.983 63.100 -0.893 0.000 0.837 113 P CB 0.040 31.368 31.700 -0.620 0.000 0.786 114 Y N -2.072 118.172 120.300 -0.093 0.000 2.584 114 Y HA 0.427 4.971 4.550 -0.009 0.000 0.254 114 Y C 0.792 176.791 175.900 0.166 0.000 1.177 114 Y CA -0.053 58.053 58.100 0.010 0.000 1.216 114 Y CB 0.542 38.918 38.460 -0.140 0.000 1.172 114 Y HN -0.163 nan 8.280 nan 0.000 0.529 115 S N -0.056 115.842 115.700 0.329 0.000 2.550 115 S HA 0.668 5.126 4.470 -0.021 0.000 0.270 115 S C -1.735 172.999 174.600 0.224 0.000 1.145 115 S CA -0.510 57.826 58.200 0.226 0.000 0.852 115 S CB 0.939 64.200 63.200 0.103 0.000 1.119 115 S HN 0.186 nan 8.310 nan 0.000 0.465 116 Y N 0.144 120.440 120.300 -0.006 0.000 2.571 116 Y HA 0.818 5.355 4.550 -0.022 0.000 0.341 116 Y C -0.706 175.188 175.900 -0.010 0.000 1.076 116 Y CA -0.849 57.248 58.100 -0.004 0.000 1.029 116 Y CB 1.050 39.480 38.460 -0.051 0.000 1.308 116 Y HN 0.646 nan 8.280 nan 0.000 0.461 117 S N 1.182 116.970 115.700 0.145 0.000 2.542 117 S HA 0.812 5.270 4.470 -0.021 0.000 0.293 117 S C -1.147 173.555 174.600 0.170 0.000 1.089 117 S CA -0.437 57.806 58.200 0.072 0.000 0.961 117 S CB 2.022 65.239 63.200 0.028 0.000 1.062 117 S HN 1.114 nan 8.310 nan 0.000 0.483 118 T N 1.515 116.150 114.554 0.134 0.000 2.912 118 T HA 0.746 5.084 4.350 -0.021 0.000 0.299 118 T C -1.145 173.585 174.700 0.050 0.000 1.052 118 T CA -0.202 61.963 62.100 0.108 0.000 0.996 118 T CB 1.590 70.544 68.868 0.144 0.000 1.070 118 T HN 0.852 nan 8.240 nan 0.000 0.465 119 T N 2.457 117.022 114.554 0.019 0.000 2.896 119 T HA 0.818 5.155 4.350 -0.021 0.000 0.297 119 T C -1.101 173.581 174.700 -0.030 0.000 1.108 119 T CA -0.753 61.346 62.100 -0.001 0.000 1.004 119 T CB 1.697 70.565 68.868 -0.001 0.000 1.159 119 T HN 0.883 nan 8.240 nan 0.000 0.499 120 A N 1.375 124.172 122.820 -0.039 0.000 2.343 120 A HA 0.779 5.086 4.320 -0.021 0.000 0.316 120 A C -0.911 176.646 177.584 -0.046 0.000 1.104 120 A CA -0.662 51.337 52.037 -0.064 0.000 0.768 120 A CB 1.113 20.054 19.000 -0.098 0.000 1.213 120 A HN 0.657 nan 8.150 nan 0.000 0.456 121 V N 2.905 122.787 119.914 -0.052 0.000 2.357 121 V HA 0.471 4.579 4.120 -0.021 0.000 0.284 121 V C -0.465 175.566 176.094 -0.105 0.000 1.018 121 V CA -0.467 61.797 62.300 -0.060 0.000 0.841 121 V CB 1.284 33.077 31.823 -0.051 0.000 0.991 121 V HN 0.626 nan 8.190 nan 0.000 0.437 122 V N 4.557 124.390 119.914 -0.134 0.000 2.407 122 V HA 0.701 4.808 4.120 -0.021 0.000 0.291 122 V C 0.180 176.155 176.094 -0.200 0.000 1.018 122 V CA -0.313 61.826 62.300 -0.268 0.000 0.842 122 V CB 1.882 33.562 31.823 -0.239 0.000 0.996 122 V HN 1.016 nan 8.190 nan 0.000 0.426 123 T N 0.582 115.006 114.554 -0.217 0.000 2.906 123 T HA 0.522 4.859 4.350 -0.021 0.000 0.295 123 T C -0.725 173.903 174.700 -0.121 0.000 1.061 123 T CA -0.818 61.205 62.100 -0.128 0.000 1.000 123 T CB 2.151 70.968 68.868 -0.086 0.000 1.103 123 T HN 0.402 nan 8.240 nan 0.000 0.486 124 N N 3.181 121.838 118.700 -0.073 0.000 2.501 124 N HA 0.452 5.179 4.740 -0.021 0.000 0.245 124 N C -1.953 173.540 175.510 -0.028 0.000 0.974 124 N CA -1.386 51.636 53.050 -0.048 0.000 0.941 124 N CB 0.592 39.059 38.487 -0.033 0.000 1.122 124 N HN 0.668 nan 8.380 nan 0.000 0.507 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 125 P CB 0.000 31.704 31.700 0.006 0.000 0.726