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 1tz8_1_C 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 0.000 175.023 174.990 0.055 0.000 1.270 10 C CA 0.000 59.042 59.018 0.041 0.000 1.963 10 C CB 0.000 27.761 27.740 0.036 0.000 2.134 11 P HA 0.267 nan 4.420 nan 0.000 0.224 11 P C 0.015 177.380 177.300 0.107 0.000 1.157 11 P CA 1.085 64.274 63.100 0.148 0.000 0.799 11 P CB 0.406 32.262 31.700 0.260 0.000 0.809 12 L N 0.647 121.814 121.223 -0.094 0.000 2.376 12 L HA 0.632 4.972 4.340 -0.001 0.000 0.275 12 L C -0.878 175.940 176.870 -0.087 0.000 0.987 12 L CA -1.182 53.566 54.840 -0.153 0.000 0.828 12 L CB 1.671 43.435 42.059 -0.491 0.000 1.249 12 L HN -0.172 nan 8.230 nan 0.000 0.409 13 M N 6.249 125.821 119.600 -0.046 0.000 2.326 13 M HA 0.752 5.231 4.480 -0.001 0.000 0.306 13 M C -1.966 174.264 176.300 -0.115 0.000 1.054 13 M CA -0.282 54.967 55.300 -0.085 0.000 0.922 13 M CB 1.941 34.529 32.600 -0.021 0.000 1.632 13 M HN 0.198 nan 8.290 nan 0.000 0.436 14 V N 4.415 124.226 119.914 -0.172 0.000 2.495 14 V HA 0.640 4.760 4.120 -0.001 0.000 0.298 14 V C -0.751 175.233 176.094 -0.183 0.000 1.031 14 V CA -0.646 61.560 62.300 -0.156 0.000 0.871 14 V CB 1.749 33.486 31.823 -0.144 0.000 0.988 14 V HN 0.907 nan 8.190 nan 0.000 0.432 15 K N 3.723 124.038 120.400 -0.141 0.000 2.471 15 K HA 0.771 5.091 4.320 -0.001 0.000 0.252 15 K C -1.800 174.729 176.600 -0.118 0.000 0.938 15 K CA -0.474 55.733 56.287 -0.132 0.000 0.796 15 K CB 2.111 34.555 32.500 -0.093 0.000 1.161 15 K HN 0.475 nan 8.250 nan 0.000 0.425 16 V N 5.773 125.603 119.914 -0.140 0.000 2.487 16 V HA 0.478 4.598 4.120 -0.001 0.000 0.298 16 V C -0.505 175.496 176.094 -0.156 0.000 1.028 16 V CA -0.861 61.341 62.300 -0.163 0.000 0.860 16 V CB 1.328 33.009 31.823 -0.236 0.000 0.991 16 V HN 0.696 nan 8.190 nan 0.000 0.427 17 L N 3.146 124.300 121.223 -0.114 0.000 2.333 17 L HA 0.664 5.003 4.340 -0.001 0.000 0.269 17 L C -0.705 176.135 176.870 -0.050 0.000 1.010 17 L CA -0.596 54.203 54.840 -0.068 0.000 0.818 17 L CB 2.282 44.332 42.059 -0.015 0.000 1.306 17 L HN 0.556 nan 8.230 nan 0.000 0.430 18 D N 1.107 121.509 120.400 0.002 0.000 2.392 18 D HA 0.363 5.002 4.640 -0.001 0.000 0.228 18 D C 0.340 176.749 176.300 0.182 0.000 1.074 18 D CA -0.336 53.732 54.000 0.114 0.000 0.838 18 D CB 2.247 43.127 40.800 0.134 0.000 1.067 18 D HN 0.614 nan 8.370 nan 0.000 0.511 19 A N 3.345 126.311 122.820 0.242 0.000 2.169 19 A HA 0.039 4.359 4.320 -0.001 0.000 0.212 19 A C 1.885 179.581 177.584 0.187 0.000 1.153 19 A CA 0.390 52.538 52.037 0.185 0.000 0.756 19 A CB 0.150 19.250 19.000 0.166 0.000 0.813 19 A HN 0.482 nan 8.150 nan 0.000 0.471 20 V N -0.474 119.603 119.914 0.271 0.000 2.446 20 V HA -0.067 4.052 4.120 -0.001 0.000 0.244 20 V C 2.447 178.642 176.094 0.168 0.000 1.039 20 V CA 2.011 64.442 62.300 0.218 0.000 1.045 20 V CB -0.489 31.514 31.823 0.300 0.000 0.681 20 V HN 0.674 nan 8.190 nan 0.000 0.459 21 R N 0.008 120.619 120.500 0.184 0.000 2.308 21 R HA 0.227 4.566 4.340 -0.001 0.000 0.202 21 R C 1.319 177.677 176.300 0.096 0.000 0.898 21 R CA 0.773 56.951 56.100 0.130 0.000 1.046 21 R CB 0.511 30.893 30.300 0.136 0.000 1.026 21 R HN 0.496 nan 8.270 nan 0.000 0.512 22 G N 1.153 110.013 108.800 0.099 0.000 2.298 22 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.287 22 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.287 22 G C -0.590 174.343 174.900 0.056 0.000 1.075 22 G CA 0.566 45.708 45.100 0.070 0.000 0.960 22 G HN 0.375 nan 8.290 nan 0.000 0.502 23 S N 0.141 115.877 115.700 0.060 0.000 2.661 23 S HA 0.812 5.282 4.470 -0.001 0.000 0.285 23 S C -2.669 171.944 174.600 0.022 0.000 1.138 23 S CA -1.169 57.056 58.200 0.042 0.000 0.855 23 S CB 2.948 66.179 63.200 0.052 0.000 1.136 23 S HN 0.233 nan 8.310 nan 0.000 0.484 24 P HA 0.215 nan 4.420 nan 0.000 0.269 24 P C -1.289 175.985 177.300 -0.043 0.000 1.209 24 P CA -0.160 62.923 63.100 -0.029 0.000 0.776 24 P CB 0.182 31.868 31.700 -0.023 0.000 0.876 25 A N 4.387 127.123 122.820 -0.139 0.000 2.391 25 A HA 0.413 4.732 4.320 -0.001 0.000 0.316 25 A C 0.347 177.827 177.584 -0.174 0.000 1.381 25 A CA -0.556 51.313 52.037 -0.279 0.000 0.998 25 A CB -0.858 17.729 19.000 -0.688 0.000 1.147 25 A HN 0.448 nan 8.150 nan 0.000 0.545 26 I N 1.790 122.364 120.570 0.005 0.000 2.499 26 I HA 0.202 4.372 4.170 -0.001 0.000 0.296 26 I C 0.911 177.047 176.117 0.033 0.000 0.992 26 I CA -0.300 61.003 61.300 0.006 0.000 1.297 26 I CB 0.832 38.848 38.000 0.026 0.000 1.410 26 I HN 0.761 nan 8.210 nan 0.000 0.507 27 N N 2.455 121.149 118.700 -0.010 0.000 2.735 27 N HA -0.150 4.590 4.740 -0.001 0.000 0.248 27 N C -0.930 174.578 175.510 -0.003 0.000 1.083 27 N CA 0.342 53.389 53.050 -0.006 0.000 0.703 27 N CB -0.787 37.709 38.487 0.014 0.000 1.005 27 N HN 0.302 nan 8.380 nan 0.000 0.550 28 V N 0.430 120.304 119.914 -0.066 0.000 2.498 28 V HA 0.607 4.726 4.120 -0.001 0.000 0.279 28 V C 1.054 177.088 176.094 -0.100 0.000 1.048 28 V CA -0.391 61.849 62.300 -0.100 0.000 0.967 28 V CB 1.232 32.904 31.823 -0.251 0.000 0.988 28 V HN 0.409 nan 8.190 nan 0.000 0.473 29 A N 5.502 128.285 122.820 -0.061 0.000 2.409 29 A HA 0.593 4.912 4.320 -0.001 0.000 0.267 29 A C -0.357 177.156 177.584 -0.117 0.000 1.127 29 A CA -0.175 51.809 52.037 -0.089 0.000 0.795 29 A CB 0.294 19.312 19.000 0.029 0.000 1.061 29 A HN 0.702 nan 8.150 nan 0.000 0.502 30 V N 4.382 124.148 119.914 -0.248 0.000 2.531 30 V HA 0.367 4.487 4.120 -0.001 0.000 0.301 30 V C -0.892 174.962 176.094 -0.400 0.000 1.034 30 V CA -0.509 61.665 62.300 -0.209 0.000 0.865 30 V CB 1.422 33.141 31.823 -0.174 0.000 0.995 30 V HN 0.982 nan 8.190 nan 0.000 0.424 31 H N 2.187 121.206 119.070 -0.085 0.000 2.489 31 H HA 0.701 5.257 4.556 -0.001 0.000 0.343 31 H C -0.552 174.643 175.328 -0.221 0.000 1.086 31 H CA -0.596 55.339 56.048 -0.189 0.000 1.198 31 H CB 1.976 31.631 29.762 -0.178 0.000 1.490 31 H HN 0.450 nan 8.280 nan 0.000 0.504 32 V N 4.237 124.025 119.914 -0.209 0.000 2.483 32 V HA 0.394 4.514 4.120 -0.001 0.000 0.295 32 V C -0.611 175.328 176.094 -0.258 0.000 1.035 32 V CA -0.646 61.616 62.300 -0.062 0.000 0.896 32 V CB 0.585 32.499 31.823 0.152 0.000 0.986 32 V HN 0.531 nan 8.190 nan 0.000 0.447 33 F N 2.569 122.604 119.950 0.141 0.000 2.577 33 F HA 0.707 5.233 4.527 -0.000 0.000 0.318 33 F C 0.152 176.071 175.800 0.198 0.000 1.065 33 F CA -0.816 57.299 58.000 0.193 0.000 0.929 33 F CB 1.931 40.981 39.000 0.084 0.000 1.237 33 F HN 0.316 nan 8.300 nan 0.000 0.468 34 R N 1.760 122.461 120.500 0.335 0.000 2.514 34 R HA 0.370 4.710 4.340 -0.001 0.000 0.301 34 R C -0.748 175.585 176.300 0.055 0.000 0.962 34 R CA -0.849 55.195 56.100 -0.095 0.000 0.882 34 R CB 1.284 31.316 30.300 -0.447 0.000 1.143 34 R HN 0.643 nan 8.270 nan 0.000 0.452 35 K N 2.536 122.803 120.400 -0.222 0.000 2.412 35 K HA 0.135 4.455 4.320 -0.001 0.000 0.284 35 K C -0.497 175.904 176.600 -0.331 0.000 1.046 35 K CA -0.001 55.952 56.287 -0.558 0.000 0.999 35 K CB 0.946 32.932 32.500 -0.857 0.000 0.941 35 K HN 0.648 nan 8.250 nan 0.000 0.474 36 A N 3.153 125.823 122.820 -0.251 0.000 2.351 36 A HA 0.338 4.657 4.320 -0.001 0.000 0.257 36 A C 1.293 178.774 177.584 -0.172 0.000 1.087 36 A CA 0.379 52.324 52.037 -0.153 0.000 0.798 36 A CB 0.716 19.666 19.000 -0.084 0.000 1.033 36 A HN 0.914 nan 8.150 nan 0.000 0.488 37 A N 1.127 123.875 122.820 -0.121 0.000 1.971 37 A HA -0.248 4.072 4.320 -0.001 0.000 0.222 37 A C 1.383 178.898 177.584 -0.114 0.000 1.182 37 A CA 2.444 54.416 52.037 -0.109 0.000 0.649 37 A CB -0.794 nan 19.000 nan 0.000 0.818 37 A HN 0.937 nan 8.150 nan 0.000 0.458 38 D N -2.167 118.169 120.400 -0.108 0.000 2.349 38 D HA 0.045 4.685 4.640 -0.001 0.000 0.224 38 D C -0.020 176.195 176.300 -0.142 0.000 1.029 38 D CA 0.700 54.639 54.000 -0.102 0.000 0.879 38 D CB -0.280 40.476 40.800 -0.073 0.000 0.906 38 D HN 0.470 nan 8.370 nan 0.000 0.528 39 D N -1.701 118.575 120.400 -0.207 0.000 3.059 39 D HA -0.125 4.514 4.640 -0.001 0.000 0.208 39 D C 0.437 176.524 176.300 -0.354 0.000 1.079 39 D CA 1.307 55.127 54.000 -0.301 0.000 0.986 39 D CB -1.825 38.840 40.800 -0.225 0.000 1.090 39 D HN 0.615 nan 8.370 nan 0.000 0.428 40 T N -0.750 113.652 114.554 -0.254 0.000 2.910 40 T HA 0.369 4.719 4.350 -0.001 0.000 0.293 40 T C 0.035 174.600 174.700 -0.226 0.000 1.015 40 T CA -0.134 61.854 62.100 -0.186 0.000 1.094 40 T CB 0.365 69.196 68.868 -0.062 0.000 0.968 40 T HN 0.138 nan 8.240 nan 0.000 0.521 41 W N 2.423 123.693 121.300 -0.049 0.000 2.416 41 W HA 0.406 5.065 4.660 -0.001 0.000 0.318 41 W C 0.412 176.999 176.519 0.115 0.000 1.150 41 W CA -0.523 56.808 57.345 -0.023 0.000 1.392 41 W CB 0.543 29.890 29.460 -0.188 0.000 1.311 41 W HN 0.667 nan 8.180 nan 0.000 0.436 42 E N 4.653 125.092 120.200 0.398 0.000 2.249 42 E HA 0.205 4.554 4.350 -0.001 0.000 0.280 42 E C -2.094 174.781 176.600 0.458 0.000 1.016 42 E CA -2.070 54.541 56.400 0.353 0.000 0.830 42 E CB 0.931 30.750 29.700 0.198 0.000 1.081 42 E HN -0.040 nan 8.360 nan 0.000 0.395 43 P HA -0.100 nan 4.420 nan 0.000 0.262 43 P C -0.838 176.533 177.300 0.117 0.000 1.182 43 P CA 0.604 63.749 63.100 0.075 0.000 0.761 43 P CB 0.291 32.022 31.700 0.052 0.000 0.795 44 F N 3.597 123.482 119.950 -0.110 0.000 2.577 44 F HA 0.579 5.106 4.527 -0.000 0.000 0.276 44 F C 0.169 175.945 175.800 -0.039 0.000 1.032 44 F CA 0.508 58.511 58.000 0.005 0.000 1.297 44 F CB 0.497 39.578 39.000 0.136 0.000 1.061 44 F HN 0.373 nan 8.300 nan 0.000 0.680 45 A N -0.293 122.490 122.820 -0.061 0.000 2.597 45 A HA 0.657 4.977 4.320 -0.001 0.000 0.292 45 A C -1.134 176.357 177.584 -0.154 0.000 1.057 45 A CA 0.068 52.013 52.037 -0.154 0.000 0.674 45 A CB 0.610 19.534 19.000 -0.127 0.000 1.278 45 A HN 0.564 nan 8.150 nan 0.000 0.416 46 S N -0.702 114.890 115.700 -0.179 0.000 2.587 46 S HA 0.951 5.420 4.470 -0.001 0.000 0.269 46 S C -0.302 174.157 174.600 -0.236 0.000 1.154 46 S CA 0.035 58.075 58.200 -0.266 0.000 0.824 46 S CB 1.079 64.081 63.200 -0.331 0.000 1.118 46 S HN 2.678 nan 8.310 nan 0.000 0.462 47 G N 0.434 109.064 108.800 -0.284 0.000 2.488 47 G HA2 0.606 4.565 3.960 -0.001 0.000 0.301 47 G HA3 0.606 4.565 3.960 -0.001 0.000 0.301 47 G C -2.348 172.431 174.900 -0.202 0.000 1.339 47 G CA -0.924 44.057 45.100 -0.198 0.000 0.803 47 G HN 0.717 nan 8.290 nan 0.000 0.482 48 K N 0.673 120.989 120.400 -0.140 0.000 2.378 48 K HA 0.555 4.875 4.320 -0.001 0.000 0.252 48 K C 0.027 176.564 176.600 -0.105 0.000 0.931 48 K CA -0.680 55.536 56.287 -0.118 0.000 0.794 48 K CB 2.093 34.545 32.500 -0.081 0.000 1.181 48 K HN 0.806 nan 8.250 nan 0.000 0.425 49 T N -0.521 113.964 114.554 -0.115 0.000 2.937 49 T HA 0.012 4.362 4.350 -0.001 0.000 0.316 49 T C 0.891 175.545 174.700 -0.078 0.000 1.079 49 T CA -0.616 61.415 62.100 -0.116 0.000 1.131 49 T CB 0.657 69.441 68.868 -0.141 0.000 1.000 49 T HN 0.595 nan 8.240 nan 0.000 0.549 50 S N 1.567 117.228 115.700 -0.066 0.000 2.633 50 S HA 0.138 4.607 4.470 -0.001 0.000 0.257 50 S C 1.156 175.742 174.600 -0.023 0.000 1.265 50 S CA -0.761 57.421 58.200 -0.030 0.000 0.980 50 S CB 0.266 63.468 63.200 0.003 0.000 1.017 50 S HN 0.762 nan 8.310 nan 0.000 0.577 51 E N 0.610 120.806 120.200 -0.007 0.000 2.265 51 E HA -0.103 4.247 4.350 -0.001 0.000 0.196 51 E C 1.685 178.284 176.600 -0.002 0.000 0.996 51 E CA 1.360 57.759 56.400 -0.003 0.000 0.832 51 E CB -0.279 29.423 29.700 0.003 0.000 0.756 51 E HN 0.783 nan 8.360 nan 0.000 0.491 52 S N -1.000 114.701 115.700 0.001 0.000 2.597 52 S HA 0.261 4.731 4.470 -0.001 0.000 0.224 52 S C 1.381 175.965 174.600 -0.027 0.000 0.955 52 S CA 0.310 58.511 58.200 0.002 0.000 0.933 52 S CB 0.524 63.743 63.200 0.031 0.000 0.788 52 S HN 0.272 nan 8.310 nan 0.000 0.488 53 G N 0.518 109.286 108.800 -0.053 0.000 2.153 53 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.252 53 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.252 53 G C -0.303 174.519 174.900 -0.131 0.000 0.994 53 G CA 0.335 45.377 45.100 -0.096 0.000 0.698 53 G HN 0.632 nan 8.290 nan 0.000 0.521 54 E N -1.057 119.058 120.200 -0.142 0.000 2.277 54 E HA 0.756 5.105 4.350 -0.001 0.000 0.266 54 E C -0.457 175.946 176.600 -0.328 0.000 0.901 54 E CA -0.924 55.311 56.400 -0.276 0.000 0.782 54 E CB 2.035 31.514 29.700 -0.369 0.000 1.228 54 E HN 0.155 nan 8.360 nan 0.000 0.424 55 L N 2.211 123.183 121.223 -0.418 0.000 2.404 55 L HA 0.338 4.678 4.340 -0.001 0.000 0.272 55 L C -0.407 176.218 176.870 -0.408 0.000 0.980 55 L CA -0.332 54.314 54.840 -0.325 0.000 0.836 55 L CB 0.964 42.901 42.059 -0.204 0.000 1.238 55 L HN 0.674 nan 8.230 nan 0.000 0.408 56 H N 1.078 120.108 119.070 -0.065 0.000 2.740 56 H HA 0.200 4.756 4.556 -0.001 0.000 0.265 56 H C 1.524 176.811 175.328 -0.067 0.000 0.978 56 H CA 0.379 56.390 56.048 -0.060 0.000 1.198 56 H CB 0.706 30.441 29.762 -0.046 0.000 1.467 56 H HN 0.667 nan 8.280 nan 0.000 0.511 57 G N 0.181 109.002 108.800 0.035 0.000 3.605 57 G HA2 0.150 4.109 3.960 -0.001 0.000 0.277 57 G HA3 0.150 4.109 3.960 -0.001 0.000 0.277 57 G C 0.993 175.858 174.900 -0.057 0.000 1.093 57 G CA -0.207 44.889 45.100 -0.006 0.000 0.821 57 G HN 0.234 nan 8.290 nan 0.000 0.532 58 L N -0.243 120.930 121.223 -0.083 0.000 2.131 58 L HA 0.085 4.424 4.340 -0.001 0.000 0.210 58 L C 1.565 178.363 176.870 -0.120 0.000 1.092 58 L CA 1.297 56.073 54.840 -0.106 0.000 0.759 58 L CB 0.003 42.001 42.059 -0.102 0.000 0.903 58 L HN 0.320 nan 8.230 nan 0.000 0.435 59 T N -2.260 112.229 114.554 -0.108 0.000 2.731 59 T HA 0.435 4.784 4.350 -0.001 0.000 0.300 59 T C -0.800 173.881 174.700 -0.032 0.000 1.283 59 T CA -0.200 61.852 62.100 -0.081 0.000 1.005 59 T CB 1.700 70.568 68.868 0.001 0.000 1.420 59 T HN 0.138 nan 8.240 nan 0.000 0.503 60 T N -0.806 113.770 114.554 0.037 0.000 2.926 60 T HA 0.546 4.895 4.350 -0.001 0.000 0.289 60 T C 0.944 175.734 174.700 0.149 0.000 1.054 60 T CA -0.674 61.465 62.100 0.066 0.000 1.015 60 T CB 1.574 70.472 68.868 0.050 0.000 1.167 60 T HN 0.652 nan 8.240 nan 0.000 0.526 61 E N 0.376 120.659 120.200 0.138 0.000 2.097 61 E HA -0.210 4.139 4.350 -0.001 0.000 0.196 61 E C 1.735 178.444 176.600 0.182 0.000 1.000 61 E CA 1.577 58.084 56.400 0.178 0.000 0.804 61 E CB -0.098 29.675 29.700 0.121 0.000 0.740 61 E HN 0.694 nan 8.360 nan 0.000 0.454 62 E N 0.756 121.037 120.200 0.136 0.000 2.106 62 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 62 E C 1.670 178.366 176.600 0.160 0.000 0.984 62 E CA 0.958 57.430 56.400 0.120 0.000 0.806 62 E CB 0.054 29.803 29.700 0.082 0.000 0.750 62 E HN 0.280 nan 8.360 nan 0.000 0.458 63 E N -0.835 119.486 120.200 0.201 0.000 2.318 63 E HA -0.016 4.334 4.350 -0.001 0.000 0.193 63 E C -0.116 176.779 176.600 0.491 0.000 0.998 63 E CA -0.160 56.401 56.400 0.269 0.000 0.859 63 E CB 0.151 29.958 29.700 0.178 0.000 0.812 63 E HN 0.105 nan 8.360 nan 0.000 0.492 64 F N 3.022 123.121 119.950 0.249 0.000 2.605 64 F HA 0.095 4.621 4.527 -0.001 0.000 0.352 64 F C 0.223 176.116 175.800 0.157 0.000 1.236 64 F CA -1.449 56.680 58.000 0.216 0.000 1.267 64 F CB -0.537 38.528 39.000 0.109 0.000 1.632 64 F HN -0.319 nan 8.300 nan 0.000 0.639 65 V N 1.278 121.302 119.914 0.184 0.000 3.083 65 V HA 0.316 4.436 4.120 -0.001 0.000 0.306 65 V C 0.643 176.697 176.094 -0.066 0.000 1.077 65 V CA -1.028 61.301 62.300 0.048 0.000 1.073 65 V CB 0.922 32.804 31.823 0.098 0.000 1.081 65 V HN 0.489 nan 8.190 nan 0.000 0.474 66 E N 1.204 121.361 120.200 -0.071 0.000 2.442 66 E HA 0.453 4.803 4.350 -0.001 0.000 0.262 66 E C 0.057 176.607 176.600 -0.083 0.000 1.004 66 E CA 1.168 57.517 56.400 -0.085 0.000 0.928 66 E CB 0.640 30.307 29.700 -0.055 0.000 0.937 66 E HN 1.384 nan 8.360 nan 0.000 0.446 67 G N 2.757 111.494 108.800 -0.104 0.000 2.324 67 G HA2 0.220 4.180 3.960 -0.001 0.000 0.293 67 G HA3 0.220 4.180 3.960 -0.001 0.000 0.293 67 G C -1.197 173.535 174.900 -0.281 0.000 1.297 67 G CA -0.728 44.221 45.100 -0.251 0.000 0.853 67 G HN 0.483 nan 8.290 nan 0.000 0.535 68 I N 0.784 121.140 120.570 -0.356 0.000 2.331 68 I HA 0.449 4.618 4.170 -0.001 0.000 0.292 68 I C -0.799 175.141 176.117 -0.296 0.000 0.998 68 I CA -0.571 60.587 61.300 -0.236 0.000 1.267 68 I CB 1.018 38.947 38.000 -0.117 0.000 1.386 68 I HN 0.370 nan 8.210 nan 0.000 0.476 69 Y N 5.129 125.235 120.300 -0.324 0.000 2.468 69 Y HA 0.472 5.022 4.550 -0.001 0.000 0.342 69 Y C 0.053 175.846 175.900 -0.179 0.000 1.021 69 Y CA -0.818 57.119 58.100 -0.273 0.000 1.079 69 Y CB 1.750 39.835 38.460 -0.625 0.000 1.226 69 Y HN 0.391 nan 8.280 nan 0.000 0.460 70 K N 2.332 122.712 120.400 -0.032 0.000 2.358 70 K HA 0.648 4.967 4.320 -0.001 0.000 0.260 70 K C -1.963 174.671 176.600 0.056 0.000 0.956 70 K CA -0.556 55.605 56.287 -0.210 0.000 0.834 70 K CB 1.235 33.152 32.500 -0.971 0.000 1.102 70 K HN 0.549 nan 8.250 nan 0.000 0.431 71 V N 3.236 123.215 119.914 0.108 0.000 2.347 71 V HA 0.180 4.299 4.120 -0.001 0.000 0.280 71 V C -0.668 175.434 176.094 0.013 0.000 1.021 71 V CA -0.699 61.660 62.300 0.098 0.000 0.847 71 V CB 1.381 33.274 31.823 0.117 0.000 0.990 71 V HN 0.720 nan 8.190 nan 0.000 0.444 72 E N 5.541 125.761 120.200 0.033 0.000 2.151 72 E HA 0.604 4.954 4.350 -0.001 0.000 0.275 72 E C -0.473 176.112 176.600 -0.025 0.000 0.936 72 E CA -0.429 55.940 56.400 -0.053 0.000 0.777 72 E CB 2.539 32.226 29.700 -0.022 0.000 1.108 72 E HN 0.611 nan 8.360 nan 0.000 0.401 73 I N 1.726 122.247 120.570 -0.081 0.000 2.362 73 I HA 0.240 4.410 4.170 -0.001 0.000 0.289 73 I C 0.137 176.237 176.117 -0.029 0.000 0.994 73 I CA -0.803 60.452 61.300 -0.075 0.000 1.158 73 I CB 1.654 39.569 38.000 -0.142 0.000 1.315 73 I HN 0.443 nan 8.210 nan 0.000 0.451 74 D N 4.847 125.255 120.400 0.013 0.000 2.600 74 D HA -0.004 4.636 4.640 -0.001 0.000 0.226 74 D C 1.539 177.865 176.300 0.043 0.000 1.119 74 D CA 0.012 54.050 54.000 0.063 0.000 1.051 74 D CB 0.494 41.348 40.800 0.090 0.000 1.106 74 D HN 0.685 nan 8.370 nan 0.000 0.491 75 T N -0.590 113.989 114.554 0.042 0.000 2.867 75 T HA -0.164 4.186 4.350 -0.001 0.000 0.268 75 T C 1.798 176.626 174.700 0.213 0.000 1.057 75 T CA 0.785 62.924 62.100 0.064 0.000 1.136 75 T CB 0.025 68.963 68.868 0.117 0.000 0.874 75 T HN 0.239 nan 8.240 nan 0.000 0.466 76 K N 1.051 121.576 120.400 0.208 0.000 2.009 76 K HA -0.097 4.222 4.320 -0.001 0.000 0.210 76 K C 2.587 179.292 176.600 0.174 0.000 1.049 76 K CA 1.653 58.068 56.287 0.213 0.000 0.929 76 K CB -0.365 32.210 32.500 0.125 0.000 0.714 76 K HN 0.379 nan 8.250 nan 0.000 0.440 77 S N 0.101 115.874 115.700 0.122 0.000 2.399 77 S HA -0.171 4.299 4.470 -0.001 0.000 0.231 77 S C 1.570 176.212 174.600 0.070 0.000 1.022 77 S CA 1.203 59.455 58.200 0.086 0.000 0.983 77 S CB -0.469 62.773 63.200 0.071 0.000 0.803 77 S HN 0.417 nan 8.310 nan 0.000 0.480 78 Y N 0.978 121.230 120.300 -0.079 0.000 2.070 78 Y HA -0.227 4.323 4.550 -0.001 0.000 0.280 78 Y C 1.929 177.722 175.900 -0.179 0.000 1.148 78 Y CA 1.466 59.439 58.100 -0.211 0.000 1.125 78 Y CB -0.610 37.608 38.460 -0.404 0.000 0.975 78 Y HN 0.267 nan 8.280 nan 0.000 0.492 79 W N 0.760 122.073 121.300 0.023 0.000 2.381 79 W HA -0.123 4.537 4.660 -0.000 0.000 0.301 79 W C 2.460 178.927 176.519 -0.086 0.000 1.205 79 W CA 1.269 58.576 57.345 -0.062 0.000 1.285 79 W CB -0.198 29.305 29.460 0.072 0.000 1.133 79 W HN -0.087 nan 8.180 nan 0.000 0.521 80 K N 0.081 120.591 120.400 0.183 0.000 2.097 80 K HA -0.136 4.184 4.320 -0.001 0.000 0.206 80 K C 2.154 178.771 176.600 0.029 0.000 1.049 80 K CA 1.370 57.714 56.287 0.095 0.000 0.933 80 K CB -0.492 32.054 32.500 0.076 0.000 0.717 80 K HN 0.108 nan 8.250 nan 0.000 0.442 81 A N 0.826 123.630 122.820 -0.025 0.000 2.121 81 A HA -0.052 4.268 4.320 -0.001 0.000 0.218 81 A C 1.725 179.264 177.584 -0.075 0.000 1.154 81 A CA 0.986 52.989 52.037 -0.057 0.000 0.679 81 A CB -0.298 18.651 19.000 -0.085 0.000 0.795 81 A HN 0.179 nan 8.150 nan 0.000 0.458 82 L N -1.413 119.759 121.223 -0.086 0.000 2.607 82 L HA 0.255 4.595 4.340 -0.001 0.000 0.228 82 L C 1.494 178.378 176.870 0.023 0.000 1.123 82 L CA 0.443 55.251 54.840 -0.054 0.000 0.890 82 L CB -0.037 41.972 42.059 -0.084 0.000 1.103 82 L HN 0.508 nan 8.230 nan 0.000 0.468 83 G N 1.189 110.009 108.800 0.033 0.000 2.147 83 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.244 83 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.244 83 G C 0.022 174.960 174.900 0.064 0.000 1.005 83 G CA -0.033 45.093 45.100 0.043 0.000 0.713 83 G HN 0.309 nan 8.290 nan 0.000 0.515 84 I N 0.579 121.211 120.570 0.104 0.000 2.441 84 I HA 0.500 4.670 4.170 -0.001 0.000 0.295 84 I C 0.422 176.590 176.117 0.084 0.000 0.994 84 I CA -0.773 60.584 61.300 0.094 0.000 1.144 84 I CB 2.140 40.216 38.000 0.127 0.000 1.314 84 I HN 0.087 nan 8.210 nan 0.000 0.445 85 S N 7.543 123.262 115.700 0.033 0.000 2.404 85 S HA 0.456 4.925 4.470 -0.001 0.000 0.309 85 S C -2.111 172.446 174.600 -0.071 0.000 1.076 85 S CA -1.306 56.901 58.200 0.011 0.000 1.095 85 S CB 0.189 63.400 63.200 0.019 0.000 0.972 85 S HN 0.358 nan 8.310 nan 0.000 0.484 86 P HA 0.262 nan 4.420 nan 0.000 0.281 86 P C 0.442 177.553 177.300 -0.315 0.000 1.264 86 P CA -0.698 62.265 63.100 -0.228 0.000 0.824 86 P CB 0.607 32.318 31.700 0.019 0.000 1.092 87 F N 0.619 120.159 119.950 -0.683 0.000 2.149 87 F HA 0.007 4.533 4.527 -0.001 0.000 0.294 87 F C 0.932 176.465 175.800 -0.445 0.000 1.095 87 F CA 1.020 58.590 58.000 -0.718 0.000 1.276 87 F CB -0.578 37.824 39.000 -0.997 0.000 1.023 87 F HN 0.296 nan 8.300 nan 0.000 0.480 88 H N 0.556 119.573 119.070 -0.088 0.000 2.525 88 H HA 0.158 4.713 4.556 -0.001 0.000 0.339 88 H C 1.201 176.439 175.328 -0.150 0.000 1.109 88 H CA -0.161 55.821 56.048 -0.111 0.000 1.352 88 H CB 0.735 30.583 29.762 0.143 0.000 1.461 88 H HN 0.058 nan 8.280 nan 0.000 0.533 89 E N 1.736 121.841 120.200 -0.158 0.000 2.208 89 E HA -0.069 4.281 4.350 -0.001 0.000 0.193 89 E C 0.363 176.911 176.600 -0.087 0.000 0.988 89 E CA 1.061 57.351 56.400 -0.183 0.000 0.828 89 E CB 0.106 29.622 29.700 -0.307 0.000 0.763 89 E HN 0.823 nan 8.360 nan 0.000 0.478 90 H N -3.653 115.453 119.070 0.060 0.000 2.838 90 H HA 0.596 5.152 4.556 -0.001 0.000 0.269 90 H C -1.516 173.738 175.328 -0.125 0.000 1.463 90 H CA -0.757 55.286 56.048 -0.008 0.000 1.141 90 H CB 0.694 30.442 29.762 -0.024 0.000 1.821 90 H HN -0.073 nan 8.280 nan 0.000 0.544 91 A N 0.859 123.682 122.820 0.005 0.000 2.371 91 A HA 0.516 4.835 4.320 -0.001 0.000 0.311 91 A C -0.635 176.838 177.584 -0.186 0.000 1.068 91 A CA -0.368 51.400 52.037 -0.448 0.000 0.744 91 A CB 1.947 20.353 19.000 -0.990 0.000 1.239 91 A HN 0.718 nan 8.150 nan 0.000 0.435 92 E N 1.603 121.755 120.200 -0.081 0.000 2.248 92 E HA 0.637 4.986 4.350 -0.001 0.000 0.267 92 E C -1.906 174.719 176.600 0.042 0.000 0.877 92 E CA -0.626 55.747 56.400 -0.045 0.000 0.759 92 E CB 2.114 31.789 29.700 -0.042 0.000 1.182 92 E HN 0.368 nan 8.360 nan 0.000 0.418 93 V N 4.107 124.048 119.914 0.045 0.000 2.407 93 V HA 0.377 4.497 4.120 -0.001 0.000 0.291 93 V C -0.714 175.509 176.094 0.215 0.000 1.018 93 V CA -0.767 61.605 62.300 0.121 0.000 0.842 93 V CB 1.556 33.423 31.823 0.073 0.000 0.996 93 V HN 0.572 nan 8.190 nan 0.000 0.426 94 V N 6.613 126.671 119.914 0.241 0.000 2.444 94 V HA 0.719 4.839 4.120 -0.001 0.000 0.294 94 V C -0.632 175.695 176.094 0.388 0.000 1.022 94 V CA -0.516 61.942 62.300 0.264 0.000 0.850 94 V CB 1.335 33.251 31.823 0.155 0.000 0.992 94 V HN 0.817 nan 8.190 nan 0.000 0.426 95 F N 1.162 121.183 119.950 0.119 0.000 2.654 95 F HA 0.746 5.272 4.527 -0.001 0.000 0.308 95 F C -0.355 175.513 175.800 0.113 0.000 1.108 95 F CA -0.995 57.064 58.000 0.099 0.000 0.957 95 F CB 1.188 40.223 39.000 0.057 0.000 1.309 95 F HN 0.242 nan 8.300 nan 0.000 0.446 96 T N 2.407 117.023 114.554 0.103 0.000 2.832 96 T HA 0.680 5.030 4.350 -0.001 0.000 0.296 96 T C -0.074 174.634 174.700 0.013 0.000 0.968 96 T CA 0.091 62.184 62.100 -0.012 0.000 1.107 96 T CB 0.851 69.747 68.868 0.046 0.000 0.916 96 T HN 0.922 nan 8.240 nan 0.000 0.517 97 A N 3.599 126.335 122.820 -0.141 0.000 2.337 97 A HA 0.654 4.973 4.320 -0.001 0.000 0.329 97 A C 0.566 178.089 177.584 -0.101 0.000 1.146 97 A CA -0.881 51.023 52.037 -0.221 0.000 0.800 97 A CB 0.377 18.926 19.000 -0.752 0.000 1.220 97 A HN 0.856 nan 8.150 nan 0.000 0.472 98 N N 1.165 119.924 118.700 0.098 0.000 2.735 98 N HA -0.187 4.553 4.740 -0.001 0.000 0.248 98 N C 0.554 176.081 175.510 0.027 0.000 1.083 98 N CA 1.302 54.381 53.050 0.049 0.000 0.703 98 N CB -1.292 37.134 38.487 -0.102 0.000 1.005 98 N HN 0.792 nan 8.380 nan 0.000 0.550 99 D N -0.533 119.904 120.400 0.061 0.000 2.144 99 D HA 0.020 4.660 4.640 -0.001 0.000 0.200 99 D C 0.942 177.261 176.300 0.030 0.000 0.978 99 D CA 1.413 55.435 54.000 0.037 0.000 0.833 99 D CB 0.096 40.930 40.800 0.057 0.000 0.961 99 D HN 0.492 nan 8.370 nan 0.000 0.470 100 S N -0.763 114.962 115.700 0.042 0.000 2.661 100 S HA 0.601 5.071 4.470 -0.001 0.000 0.245 100 S C 0.327 174.941 174.600 0.025 0.000 1.117 100 S CA 0.013 58.230 58.200 0.029 0.000 1.091 100 S CB 0.758 63.976 63.200 0.031 0.000 0.887 100 S HN 0.800 nan 8.310 nan 0.000 0.491 101 G N 2.374 111.188 108.800 0.024 0.000 2.612 101 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.686 101 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.686 101 G C -3.609 171.310 174.900 0.032 0.000 1.274 101 G CA -1.375 43.738 45.100 0.022 0.000 0.849 101 G HN 0.115 nan 8.290 nan 0.000 0.595 102 P HA 0.432 nan 4.420 nan 0.000 0.271 102 P C -0.180 177.145 177.300 0.042 0.000 1.220 102 P CA -0.019 63.113 63.100 0.054 0.000 0.768 102 P CB 0.659 32.394 31.700 0.059 0.000 0.848 103 R N 2.534 123.071 120.500 0.061 0.000 2.888 103 R HA 0.574 4.913 4.340 -0.001 0.000 0.266 103 R C -0.243 176.013 176.300 -0.073 0.000 1.020 103 R CA -1.110 54.922 56.100 -0.113 0.000 0.963 103 R CB 1.194 31.258 30.300 -0.393 0.000 1.197 103 R HN 0.301 nan 8.270 nan 0.000 0.481 104 R N 0.953 121.349 120.500 -0.174 0.000 2.312 104 R HA 0.405 4.745 4.340 -0.001 0.000 0.311 104 R C -0.798 175.374 176.300 -0.213 0.000 1.004 104 R CA -0.588 55.486 56.100 -0.043 0.000 0.902 104 R CB 0.200 30.489 30.300 -0.018 0.000 1.073 104 R HN 0.477 nan 8.270 nan 0.000 0.457 105 Y N -0.153 120.200 120.300 0.089 0.000 2.376 105 Y HA 0.414 4.963 4.550 -0.001 0.000 0.340 105 Y C 0.233 176.110 175.900 -0.038 0.000 0.965 105 Y CA -0.502 57.614 58.100 0.027 0.000 1.078 105 Y CB 2.407 40.910 38.460 0.072 0.000 1.193 105 Y HN 0.346 nan 8.280 nan 0.000 0.452 106 T N 5.257 119.848 114.554 0.062 0.000 2.809 106 T HA 0.559 4.908 4.350 -0.001 0.000 0.284 106 T C -0.507 174.170 174.700 -0.037 0.000 0.992 106 T CA -0.501 61.600 62.100 0.002 0.000 0.957 106 T CB 0.301 69.164 68.868 -0.008 0.000 0.942 106 T HN 0.379 nan 8.240 nan 0.000 0.439 107 I N 3.128 123.652 120.570 -0.076 0.000 2.330 107 I HA 0.624 4.793 4.170 -0.001 0.000 0.289 107 I C 0.234 176.303 176.117 -0.081 0.000 1.001 107 I CA -0.874 60.360 61.300 -0.110 0.000 1.193 107 I CB 1.283 39.182 38.000 -0.168 0.000 1.345 107 I HN 0.608 nan 8.210 nan 0.000 0.461 108 A N 5.456 128.242 122.820 -0.057 0.000 2.330 108 A HA 0.920 5.239 4.320 -0.001 0.000 0.327 108 A C -0.571 176.999 177.584 -0.024 0.000 1.155 108 A CA -0.515 51.495 52.037 -0.045 0.000 0.803 108 A CB 1.445 20.428 19.000 -0.029 0.000 1.208 108 A HN 0.781 nan 8.150 nan 0.000 0.477 109 A N 1.726 124.529 122.820 -0.029 0.000 2.359 109 A HA 0.655 4.974 4.320 -0.001 0.000 0.303 109 A C -1.229 176.361 177.584 0.010 0.000 1.066 109 A CA -0.403 51.637 52.037 0.006 0.000 0.730 109 A CB 0.994 19.973 19.000 -0.035 0.000 1.211 109 A HN 1.419 nan 8.150 nan 0.000 0.439 110 L N 3.278 124.541 121.223 0.067 0.000 2.296 110 L HA 0.697 5.037 4.340 -0.001 0.000 0.286 110 L C -1.111 175.851 176.870 0.155 0.000 1.023 110 L CA -0.288 54.599 54.840 0.079 0.000 0.812 110 L CB 1.051 43.157 42.059 0.077 0.000 1.223 110 L HN 0.624 nan 8.230 nan 0.000 0.421 111 L N 4.476 125.808 121.223 0.182 0.000 2.322 111 L HA 0.677 5.017 4.340 -0.001 0.000 0.281 111 L C -0.160 177.042 176.870 0.553 0.000 1.014 111 L CA -0.356 54.699 54.840 0.359 0.000 0.815 111 L CB 1.742 43.959 42.059 0.264 0.000 1.247 111 L HN 0.632 nan 8.230 nan 0.000 0.421 112 S N 1.938 117.934 115.700 0.493 0.000 2.632 112 S HA 0.446 4.915 4.470 -0.001 0.000 0.289 112 S C -2.046 172.511 174.600 -0.071 0.000 1.115 112 S CA -0.988 57.366 58.200 0.257 0.000 0.889 112 S CB 2.398 65.686 63.200 0.147 0.000 1.116 112 S HN 0.350 nan 8.310 nan 0.000 0.486 113 P HA -0.103 nan 4.420 nan 0.000 0.216 113 P C 0.102 177.266 177.300 -0.227 0.000 1.154 113 P CA 1.556 64.207 63.100 -0.749 0.000 0.865 113 P CB 0.044 31.452 31.700 -0.486 0.000 0.789 114 Y N -2.145 118.119 120.300 -0.061 0.000 2.584 114 Y HA 0.434 4.984 4.550 -0.001 0.000 0.254 114 Y C 0.722 176.715 175.900 0.156 0.000 1.177 114 Y CA -0.096 58.013 58.100 0.015 0.000 1.216 114 Y CB 0.599 38.972 38.460 -0.144 0.000 1.172 114 Y HN -0.163 nan 8.280 nan 0.000 0.529 115 S N 0.126 116.045 115.700 0.364 0.000 2.537 115 S HA 0.637 5.107 4.470 -0.001 0.000 0.270 115 S C -1.793 172.971 174.600 0.273 0.000 1.142 115 S CA -0.509 57.862 58.200 0.285 0.000 0.870 115 S CB 0.879 64.159 63.200 0.134 0.000 1.112 115 S HN 0.190 nan 8.310 nan 0.000 0.466 116 Y N 0.171 120.481 120.300 0.017 0.000 2.544 116 Y HA 0.850 5.400 4.550 -0.001 0.000 0.342 116 Y C -1.017 174.880 175.900 -0.005 0.000 1.062 116 Y CA -0.817 57.281 58.100 -0.004 0.000 1.023 116 Y CB 1.259 39.675 38.460 -0.073 0.000 1.308 116 Y HN 0.476 nan 8.280 nan 0.000 0.457 117 S N 1.788 117.568 115.700 0.134 0.000 2.526 117 S HA 0.732 5.202 4.470 -0.001 0.000 0.293 117 S C -1.045 173.636 174.600 0.134 0.000 1.092 117 S CA -0.812 57.416 58.200 0.046 0.000 0.980 117 S CB 1.903 65.118 63.200 0.024 0.000 1.048 117 S HN 0.857 nan 8.310 nan 0.000 0.483 118 T N 1.070 115.682 114.554 0.096 0.000 2.912 118 T HA 0.719 5.069 4.350 -0.001 0.000 0.299 118 T C -1.032 173.688 174.700 0.034 0.000 1.052 118 T CA -0.263 61.888 62.100 0.085 0.000 0.996 118 T CB 1.841 70.788 68.868 0.132 0.000 1.070 118 T HN 0.575 nan 8.240 nan 0.000 0.465 119 T N 1.697 116.256 114.554 0.010 0.000 2.896 119 T HA 0.804 5.153 4.350 -0.001 0.000 0.297 119 T C -1.511 173.173 174.700 -0.028 0.000 1.108 119 T CA -0.324 61.773 62.100 -0.004 0.000 1.004 119 T CB 1.372 70.240 68.868 -0.001 0.000 1.159 119 T HN 0.957 nan 8.240 nan 0.000 0.499 120 A N 2.142 124.945 122.820 -0.028 0.000 2.355 120 A HA 0.781 5.100 4.320 -0.001 0.000 0.317 120 A C -1.118 176.455 177.584 -0.018 0.000 1.094 120 A CA -0.540 51.474 52.037 -0.039 0.000 0.764 120 A CB 1.455 20.424 19.000 -0.052 0.000 1.230 120 A HN 0.695 nan 8.150 nan 0.000 0.448 121 V N 2.677 122.578 119.914 -0.022 0.000 2.384 121 V HA 0.488 4.608 4.120 -0.001 0.000 0.287 121 V C -0.488 175.565 176.094 -0.068 0.000 1.020 121 V CA -0.474 61.806 62.300 -0.033 0.000 0.850 121 V CB 1.386 33.192 31.823 -0.028 0.000 0.987 121 V HN 0.637 nan 8.190 nan 0.000 0.436 122 V N 4.439 124.292 119.914 -0.103 0.000 2.444 122 V HA 0.675 4.795 4.120 -0.001 0.000 0.294 122 V C 0.215 176.198 176.094 -0.186 0.000 1.022 122 V CA -0.350 61.806 62.300 -0.239 0.000 0.850 122 V CB 1.947 33.627 31.823 -0.238 0.000 0.992 122 V HN 1.019 nan 8.190 nan 0.000 0.426 123 T N 0.673 115.103 114.554 -0.207 0.000 2.924 123 T HA 0.565 4.914 4.350 -0.001 0.000 0.291 123 T C -0.668 173.959 174.700 -0.120 0.000 1.045 123 T CA -0.839 61.187 62.100 -0.123 0.000 1.015 123 T CB 2.167 70.989 68.868 -0.077 0.000 1.103 123 T HN 0.435 nan 8.240 nan 0.000 0.496 124 N N 2.768 121.425 118.700 -0.072 0.000 2.476 124 N HA 0.467 5.206 4.740 -0.001 0.000 0.257 124 N C -2.022 173.472 175.510 -0.027 0.000 0.970 124 N CA -1.495 51.525 53.050 -0.050 0.000 0.938 124 N CB 0.737 39.203 38.487 -0.037 0.000 1.144 124 N HN 0.674 nan 8.380 nan 0.000 0.500 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 125 P CB 0.000 31.706 31.700 0.010 0.000 0.726