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 1ict_1_D 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 0.000 174.984 174.990 -0.010 0.000 1.270 10 C CA 0.000 59.014 59.018 -0.006 0.000 1.963 10 C CB 0.000 27.741 27.740 0.001 0.000 2.134 11 P HA 0.134 nan 4.420 nan 0.000 0.223 11 P C 0.226 177.445 177.300 -0.136 0.000 1.151 11 P CA 1.504 64.598 63.100 -0.011 0.000 0.787 11 P CB 0.246 31.964 31.700 0.030 0.000 0.788 12 L N 0.137 121.207 121.223 -0.255 0.000 2.417 12 L HA 0.440 4.779 4.340 -0.000 0.000 0.259 12 L C -0.608 176.207 176.870 -0.091 0.000 1.023 12 L CA -0.599 54.099 54.840 -0.237 0.000 0.901 12 L CB 1.070 42.870 42.059 -0.430 0.000 1.227 12 L HN -0.190 nan 8.230 nan 0.000 0.454 13 M N 4.055 123.633 119.600 -0.036 0.000 2.363 13 M HA 0.587 5.067 4.480 -0.000 0.000 0.343 13 M C -1.386 174.894 176.300 -0.034 0.000 1.165 13 M CA -0.562 54.727 55.300 -0.019 0.000 1.046 13 M CB 1.845 34.443 32.600 -0.005 0.000 1.648 13 M HN 0.216 nan 8.290 nan 0.000 0.452 14 V N 5.341 125.225 119.914 -0.050 0.000 2.509 14 V HA 0.378 4.498 4.120 -0.000 0.000 0.289 14 V C -0.493 175.552 176.094 -0.081 0.000 1.026 14 V CA -0.945 61.319 62.300 -0.060 0.000 0.872 14 V CB 1.829 33.617 31.823 -0.058 0.000 1.017 14 V HN 0.769 nan 8.190 nan 0.000 0.436 15 K N 3.049 123.405 120.400 -0.072 0.000 2.110 15 K HA 0.836 5.156 4.320 -0.000 0.000 0.263 15 K C -1.064 175.487 176.600 -0.081 0.000 0.975 15 K CA -0.694 55.546 56.287 -0.079 0.000 0.895 15 K CB 2.417 34.880 32.500 -0.062 0.000 1.060 15 K HN 0.410 nan 8.250 nan 0.000 0.448 16 V N 4.585 124.438 119.914 -0.101 0.000 2.524 16 V HA 0.326 4.446 4.120 -0.000 0.000 0.297 16 V C -0.534 175.484 176.094 -0.128 0.000 1.035 16 V CA -0.854 61.372 62.300 -0.123 0.000 0.867 16 V CB 1.221 32.936 31.823 -0.180 0.000 1.004 16 V HN 0.611 nan 8.190 nan 0.000 0.426 17 L N 2.696 123.866 121.223 -0.089 0.000 2.332 17 L HA 0.728 5.068 4.340 -0.000 0.000 0.269 17 L C -0.595 176.245 176.870 -0.049 0.000 1.016 17 L CA -0.656 54.150 54.840 -0.057 0.000 0.809 17 L CB 1.799 43.853 42.059 -0.009 0.000 1.280 17 L HN 0.539 nan 8.230 nan 0.000 0.447 18 D N 0.289 120.697 120.400 0.013 0.000 2.453 18 D HA 0.392 5.032 4.640 -0.000 0.000 0.238 18 D C 0.223 176.637 176.300 0.191 0.000 1.088 18 D CA -0.476 53.599 54.000 0.124 0.000 0.854 18 D CB 2.055 42.932 40.800 0.129 0.000 1.076 18 D HN 0.572 nan 8.370 nan 0.000 0.533 19 A N 3.051 126.015 122.820 0.241 0.000 2.238 19 A HA 0.137 4.457 4.320 -0.000 0.000 0.208 19 A C 1.445 179.140 177.584 0.187 0.000 1.177 19 A CA 0.368 52.511 52.037 0.176 0.000 0.804 19 A CB 0.124 19.209 19.000 0.141 0.000 0.823 19 A HN 0.453 nan 8.150 nan 0.000 0.482 20 V N -0.840 119.247 119.914 0.289 0.000 2.627 20 V HA -0.006 4.114 4.120 -0.000 0.000 0.239 20 V C 2.167 178.377 176.094 0.193 0.000 1.077 20 V CA 1.143 63.585 62.300 0.238 0.000 1.103 20 V CB -0.496 31.519 31.823 0.319 0.000 0.802 20 V HN 0.477 nan 8.190 nan 0.000 0.482 21 R N 0.600 121.233 120.500 0.222 0.000 2.297 21 R HA 0.254 4.594 4.340 -0.000 0.000 0.197 21 R C 1.386 177.748 176.300 0.103 0.000 0.943 21 R CA 0.630 56.817 56.100 0.145 0.000 1.038 21 R CB 0.099 30.483 30.300 0.139 0.000 0.957 21 R HN 0.568 nan 8.270 nan 0.000 0.484 22 G N 2.048 110.913 108.800 0.108 0.000 2.295 22 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.287 22 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.287 22 G C -0.115 174.818 174.900 0.056 0.000 1.055 22 G CA 0.630 45.774 45.100 0.074 0.000 0.922 22 G HN 0.458 nan 8.290 nan 0.000 0.503 23 S N -1.349 114.386 115.700 0.059 0.000 2.638 23 S HA 0.895 5.365 4.470 -0.000 0.000 0.274 23 S C -2.893 171.720 174.600 0.022 0.000 1.157 23 S CA -1.158 57.064 58.200 0.037 0.000 0.826 23 S CB 3.198 66.421 63.200 0.039 0.000 1.139 23 S HN 0.273 nan 8.310 nan 0.000 0.474 24 P HA 0.351 nan 4.420 nan 0.000 0.274 24 P C -0.894 176.387 177.300 -0.032 0.000 1.231 24 P CA -0.209 62.874 63.100 -0.029 0.000 0.790 24 P CB 0.477 32.156 31.700 -0.036 0.000 0.951 25 A N 3.601 126.357 122.820 -0.106 0.000 2.415 25 A HA 0.379 4.699 4.320 -0.000 0.000 0.309 25 A C 0.246 177.791 177.584 -0.066 0.000 1.356 25 A CA -0.485 51.455 52.037 -0.163 0.000 0.998 25 A CB -1.045 17.602 19.000 -0.589 0.000 1.145 25 A HN 0.389 nan 8.150 nan 0.000 0.545 26 I N 1.968 122.574 120.570 0.061 0.000 2.529 26 I HA 0.110 4.279 4.170 -0.000 0.000 0.284 26 I C 0.578 176.721 176.117 0.043 0.000 1.082 26 I CA 0.308 61.622 61.300 0.024 0.000 1.406 26 I CB 0.172 38.180 38.000 0.014 0.000 1.405 26 I HN 0.773 nan 8.210 nan 0.000 0.548 27 N N 2.516 121.210 118.700 -0.009 0.000 2.714 27 N HA -0.137 4.603 4.740 -0.000 0.000 0.253 27 N C -1.165 174.346 175.510 0.001 0.000 1.024 27 N CA 0.294 53.336 53.050 -0.014 0.000 0.726 27 N CB -0.793 37.686 38.487 -0.013 0.000 0.908 27 N HN 0.293 nan 8.380 nan 0.000 0.542 28 V N 0.405 120.294 119.914 -0.042 0.000 2.350 28 V HA 0.671 4.791 4.120 -0.000 0.000 0.276 28 V C 0.935 176.964 176.094 -0.108 0.000 1.028 28 V CA -0.679 61.578 62.300 -0.071 0.000 0.860 28 V CB 1.326 33.035 31.823 -0.191 0.000 0.990 28 V HN 0.443 nan 8.190 nan 0.000 0.453 29 A N 5.211 127.970 122.820 -0.102 0.000 2.483 29 A HA 0.526 4.845 4.320 -0.000 0.000 0.238 29 A C -0.222 177.209 177.584 -0.256 0.000 1.070 29 A CA 0.073 51.997 52.037 -0.188 0.000 0.770 29 A CB 0.329 19.237 19.000 -0.154 0.000 1.008 29 A HN 0.765 nan 8.150 nan 0.000 0.497 30 V N 4.488 124.167 119.914 -0.391 0.000 2.569 30 V HA 0.377 4.496 4.120 -0.000 0.000 0.301 30 V C -0.958 174.836 176.094 -0.499 0.000 1.044 30 V CA -0.598 61.507 62.300 -0.325 0.000 0.874 30 V CB 1.696 33.404 31.823 -0.192 0.000 1.002 30 V HN 0.960 nan 8.190 nan 0.000 0.424 31 H N 3.206 122.192 119.070 -0.140 0.000 2.547 31 H HA 0.629 5.185 4.556 -0.000 0.000 0.342 31 H C -0.848 174.208 175.328 -0.454 0.000 1.048 31 H CA -0.407 55.452 56.048 -0.314 0.000 1.204 31 H CB 2.351 31.950 29.762 -0.273 0.000 1.493 31 H HN 0.396 nan 8.280 nan 0.000 0.511 32 V N 4.720 124.393 119.914 -0.402 0.000 2.547 32 V HA 0.420 4.540 4.120 -0.000 0.000 0.299 32 V C -0.555 175.222 176.094 -0.528 0.000 1.040 32 V CA -0.569 61.579 62.300 -0.253 0.000 0.913 32 V CB 1.198 33.093 31.823 0.119 0.000 0.992 32 V HN 0.494 nan 8.190 nan 0.000 0.449 33 F N 2.705 122.664 119.950 0.014 0.000 2.561 33 F HA 0.627 5.154 4.527 -0.000 0.000 0.313 33 F C -0.003 175.771 175.800 -0.043 0.000 1.126 33 F CA -0.654 57.352 58.000 0.009 0.000 0.918 33 F CB 1.811 40.748 39.000 -0.104 0.000 1.199 33 F HN 0.319 nan 8.300 nan 0.000 0.444 34 R N 2.222 122.783 120.500 0.101 0.000 2.540 34 R HA 0.424 4.764 4.340 -0.000 0.000 0.287 34 R C -0.587 175.771 176.300 0.096 0.000 0.980 34 R CA -0.917 55.006 56.100 -0.295 0.000 0.966 34 R CB 1.356 31.191 30.300 -0.776 0.000 1.106 34 R HN 0.722 nan 8.270 nan 0.000 0.480 35 K N 2.552 122.919 120.400 -0.056 0.000 2.349 35 K HA 0.220 4.539 4.320 -0.000 0.000 0.288 35 K C -0.686 175.769 176.600 -0.241 0.000 1.058 35 K CA -0.169 55.905 56.287 -0.356 0.000 0.953 35 K CB 0.959 33.081 32.500 -0.630 0.000 0.997 35 K HN 0.653 nan 8.250 nan 0.000 0.477 36 A N 3.509 126.213 122.820 -0.194 0.000 2.313 36 A HA 0.398 4.717 4.320 -0.000 0.000 0.261 36 A C 1.108 178.605 177.584 -0.146 0.000 1.090 36 A CA 0.300 52.263 52.037 -0.124 0.000 0.807 36 A CB 0.519 19.477 19.000 -0.070 0.000 1.055 36 A HN 0.956 nan 8.150 nan 0.000 0.492 37 A N -0.160 122.600 122.820 -0.100 0.000 2.131 37 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 37 A C 0.956 178.481 177.584 -0.098 0.000 1.158 37 A CA 2.036 54.017 52.037 -0.092 0.000 0.665 37 A CB -0.556 18.407 19.000 -0.061 0.000 0.795 37 A HN 0.757 nan 8.150 nan 0.000 0.460 38 D N -0.266 120.072 120.400 -0.103 0.000 2.328 38 D HA 0.121 4.761 4.640 -0.000 0.000 0.221 38 D C -0.043 176.172 176.300 -0.141 0.000 1.072 38 D CA 0.261 54.201 54.000 -0.100 0.000 0.850 38 D CB 0.052 40.806 40.800 -0.076 0.000 0.922 38 D HN 0.385 nan 8.370 nan 0.000 0.516 39 D N -0.483 119.798 120.400 -0.198 0.000 3.079 39 D HA -0.178 4.462 4.640 -0.000 0.000 0.214 39 D C 0.189 176.267 176.300 -0.370 0.000 1.145 39 D CA 1.110 54.939 54.000 -0.285 0.000 0.958 39 D CB -1.148 39.524 40.800 -0.213 0.000 1.117 39 D HN 0.306 nan 8.370 nan 0.000 0.416 40 T N -1.302 113.074 114.554 -0.296 0.000 2.943 40 T HA 0.435 4.785 4.350 -0.000 0.000 0.284 40 T C -0.680 173.862 174.700 -0.263 0.000 1.015 40 T CA -0.424 61.526 62.100 -0.251 0.000 1.042 40 T CB 0.888 69.693 68.868 -0.105 0.000 1.055 40 T HN 0.162 nan 8.240 nan 0.000 0.500 41 W N 3.193 124.435 121.300 -0.096 0.000 2.342 41 W HA 0.391 5.051 4.660 -0.000 0.000 0.310 41 W C 0.371 176.866 176.519 -0.040 0.000 1.128 41 W CA -0.796 56.484 57.345 -0.109 0.000 1.322 41 W CB 0.464 29.771 29.460 -0.255 0.000 1.251 41 W HN 0.707 nan 8.180 nan 0.000 0.439 42 E N 4.132 124.540 120.200 0.346 0.000 2.195 42 E HA 0.552 4.902 4.350 -0.000 0.000 0.271 42 E C -2.650 174.203 176.600 0.422 0.000 0.923 42 E CA -2.692 53.884 56.400 0.294 0.000 0.790 42 E CB 1.527 31.322 29.700 0.159 0.000 1.155 42 E HN 0.026 nan 8.360 nan 0.000 0.402 43 P HA -0.061 nan 4.420 nan 0.000 0.266 43 P C -1.175 176.251 177.300 0.210 0.000 1.186 43 P CA 0.239 63.484 63.100 0.241 0.000 0.767 43 P CB 0.245 32.029 31.700 0.140 0.000 0.820 44 F N 1.928 121.842 119.950 -0.060 0.000 2.675 44 F HA 0.578 5.105 4.527 -0.000 0.000 0.315 44 F C -0.370 175.424 175.800 -0.011 0.000 0.888 44 F CA 0.572 58.569 58.000 -0.005 0.000 1.100 44 F CB 0.479 39.500 39.000 0.034 0.000 0.908 44 F HN 0.402 nan 8.300 nan 0.000 0.657 45 A N -0.071 122.733 122.820 -0.027 0.000 2.590 45 A HA 0.686 5.006 4.320 -0.000 0.000 0.294 45 A C -1.123 176.419 177.584 -0.071 0.000 1.046 45 A CA -0.119 51.858 52.037 -0.100 0.000 0.684 45 A CB 0.764 19.714 19.000 -0.084 0.000 1.279 45 A HN 0.076 nan 8.150 nan 0.000 0.415 46 S N -1.186 114.471 115.700 -0.072 0.000 2.685 46 S HA 1.018 5.488 4.470 -0.000 0.000 0.282 46 S C -0.096 174.444 174.600 -0.101 0.000 1.159 46 S CA -0.043 58.105 58.200 -0.085 0.000 0.833 46 S CB 2.062 65.269 63.200 0.010 0.000 1.151 46 S HN 2.516 nan 8.310 nan 0.000 0.485 47 G N 0.670 109.379 108.800 -0.152 0.000 2.339 47 G HA2 0.377 4.337 3.960 -0.000 0.000 0.302 47 G HA3 0.377 4.337 3.960 -0.000 0.000 0.302 47 G C -2.489 172.322 174.900 -0.148 0.000 1.425 47 G CA -0.920 44.110 45.100 -0.116 0.000 0.899 47 G HN 0.541 nan 8.290 nan 0.000 0.619 48 K N 0.331 120.666 120.400 -0.107 0.000 2.259 48 K HA 0.665 4.984 4.320 -0.000 0.000 0.249 48 K C 0.327 176.870 176.600 -0.095 0.000 0.942 48 K CA -0.661 55.562 56.287 -0.106 0.000 0.816 48 K CB 1.854 34.308 32.500 -0.078 0.000 1.155 48 K HN 0.770 nan 8.250 nan 0.000 0.428 49 T N -0.578 113.914 114.554 -0.104 0.000 2.940 49 T HA 0.038 4.388 4.350 -0.000 0.000 0.309 49 T C 0.858 175.503 174.700 -0.092 0.000 1.056 49 T CA -0.730 61.304 62.100 -0.110 0.000 1.137 49 T CB 0.775 69.570 68.868 -0.122 0.000 0.976 49 T HN 0.619 nan 8.240 nan 0.000 0.547 50 S N 1.731 117.365 115.700 -0.110 0.000 2.596 50 S HA 0.112 4.582 4.470 -0.000 0.000 0.262 50 S C 1.450 176.009 174.600 -0.068 0.000 1.218 50 S CA -0.180 57.968 58.200 -0.087 0.000 0.998 50 S CB 0.261 63.394 63.200 -0.113 0.000 1.060 50 S HN 0.895 nan 8.310 nan 0.000 0.552 51 E N 0.363 120.532 120.200 -0.052 0.000 2.152 51 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 51 E C 1.718 178.293 176.600 -0.042 0.000 0.983 51 E CA 1.242 57.620 56.400 -0.036 0.000 0.818 51 E CB -0.550 29.136 29.700 -0.025 0.000 0.758 51 E HN 0.672 nan 8.360 nan 0.000 0.467 52 S N 0.128 115.793 115.700 -0.058 0.000 2.607 52 S HA 0.209 4.679 4.470 -0.000 0.000 0.224 52 S C 1.464 176.020 174.600 -0.074 0.000 0.969 52 S CA 0.091 58.255 58.200 -0.059 0.000 0.927 52 S CB 0.057 63.217 63.200 -0.067 0.000 0.772 52 S HN 0.610 nan 8.310 nan 0.000 0.533 53 G N 1.528 110.277 108.800 -0.085 0.000 2.291 53 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.271 53 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.271 53 G C -0.388 174.439 174.900 -0.122 0.000 1.099 53 G CA 0.076 45.117 45.100 -0.098 0.000 0.919 53 G HN 0.921 nan 8.290 nan 0.000 0.496 54 E N -1.338 118.771 120.200 -0.152 0.000 2.422 54 E HA 0.668 5.018 4.350 -0.000 0.000 0.280 54 E C -0.507 175.949 176.600 -0.240 0.000 1.091 54 E CA -1.344 54.947 56.400 -0.182 0.000 0.849 54 E CB 1.189 30.777 29.700 -0.186 0.000 1.353 54 E HN 0.928 nan 8.360 nan 0.000 0.449 55 L N -0.007 121.091 121.223 -0.208 0.000 2.457 55 L HA 0.600 4.939 4.340 -0.000 0.000 0.266 55 L C -0.403 176.430 176.870 -0.062 0.000 0.979 55 L CA -1.039 53.704 54.840 -0.161 0.000 0.857 55 L CB 0.993 42.998 42.059 -0.089 0.000 1.213 55 L HN 0.700 nan 8.230 nan 0.000 0.418 56 H N 1.550 120.591 119.070 -0.049 0.000 2.539 56 H HA 0.329 4.885 4.556 -0.000 0.000 0.269 56 H C 1.033 176.332 175.328 -0.049 0.000 0.980 56 H CA -0.415 55.605 56.048 -0.047 0.000 1.152 56 H CB 0.230 29.970 29.762 -0.038 0.000 1.407 56 H HN 0.725 nan 8.280 nan 0.000 0.564 57 G N 0.670 109.572 108.800 0.171 0.000 4.098 57 G HA2 0.281 4.241 3.960 -0.000 0.000 0.300 57 G HA3 0.281 4.241 3.960 -0.000 0.000 0.300 57 G C 0.822 175.718 174.900 -0.007 0.000 1.187 57 G CA -0.348 44.769 45.100 0.029 0.000 0.964 57 G HN 0.308 nan 8.290 nan 0.000 0.559 58 L N -0.598 120.617 121.223 -0.013 0.000 2.027 58 L HA 0.130 4.470 4.340 -0.000 0.000 0.206 58 L C 1.682 178.521 176.870 -0.052 0.000 1.074 58 L CA 1.450 56.272 54.840 -0.029 0.000 0.745 58 L CB 0.050 42.104 42.059 -0.008 0.000 0.898 58 L HN 0.367 nan 8.230 nan 0.000 0.433 59 T N -2.480 112.048 114.554 -0.044 0.000 2.626 59 T HA 0.475 4.825 4.350 -0.000 0.000 0.299 59 T C -1.459 173.240 174.700 -0.003 0.000 1.181 59 T CA -0.178 61.905 62.100 -0.028 0.000 1.053 59 T CB 1.704 70.645 68.868 0.123 0.000 1.566 59 T HN 0.161 nan 8.240 nan 0.000 0.486 60 T N 0.123 114.718 114.554 0.068 0.000 2.923 60 T HA 0.464 4.814 4.350 -0.000 0.000 0.311 60 T C 0.603 175.411 174.700 0.181 0.000 1.183 60 T CA -0.590 61.560 62.100 0.083 0.000 1.020 60 T CB 1.844 70.741 68.868 0.048 0.000 1.165 60 T HN 0.598 nan 8.240 nan 0.000 0.482 61 E N 1.333 121.641 120.200 0.180 0.000 2.240 61 E HA -0.331 4.019 4.350 -0.000 0.000 0.236 61 E C 1.596 178.328 176.600 0.219 0.000 1.085 61 E CA 2.578 59.112 56.400 0.224 0.000 0.979 61 E CB -0.394 29.395 29.700 0.148 0.000 0.845 61 E HN 0.795 nan 8.360 nan 0.000 0.483 62 E N -0.340 119.952 120.200 0.153 0.000 2.147 62 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 62 E C 2.003 178.705 176.600 0.170 0.000 1.005 62 E CA 1.726 58.204 56.400 0.130 0.000 0.810 62 E CB -0.212 29.541 29.700 0.088 0.000 0.736 62 E HN 0.330 nan 8.360 nan 0.000 0.460 63 E N -1.025 119.311 120.200 0.226 0.000 2.276 63 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 63 E C -0.046 176.910 176.600 0.592 0.000 0.983 63 E CA -0.027 56.556 56.400 0.305 0.000 0.861 63 E CB -0.003 29.796 29.700 0.165 0.000 0.817 63 E HN 0.159 nan 8.360 nan 0.000 0.485 64 F N 2.831 123.000 119.950 0.367 0.000 2.669 64 F HA 0.200 4.727 4.527 -0.000 0.000 0.353 64 F C 0.182 176.076 175.800 0.158 0.000 1.192 64 F CA -1.204 56.983 58.000 0.312 0.000 1.317 64 F CB -0.649 38.454 39.000 0.172 0.000 1.652 64 F HN -0.197 nan 8.300 nan 0.000 0.608 65 V N -0.435 119.550 119.914 0.119 0.000 3.546 65 V HA 0.234 4.354 4.120 -0.000 0.000 0.296 65 V C 0.669 176.669 176.094 -0.156 0.000 1.082 65 V CA -0.988 61.307 62.300 -0.007 0.000 1.086 65 V CB 0.624 32.485 31.823 0.064 0.000 1.174 65 V HN 0.370 nan 8.190 nan 0.000 0.464 66 E N 0.794 120.929 120.200 -0.108 0.000 2.344 66 E HA 0.518 4.867 4.350 -0.000 0.000 0.270 66 E C 0.006 176.581 176.600 -0.040 0.000 1.021 66 E CA 0.906 57.236 56.400 -0.116 0.000 0.887 66 E CB 0.658 30.318 29.700 -0.066 0.000 0.997 66 E HN 1.167 nan 8.360 nan 0.000 0.429 67 G N 3.324 112.125 108.800 0.002 0.000 2.427 67 G HA2 0.271 4.231 3.960 -0.000 0.000 0.306 67 G HA3 0.271 4.231 3.960 -0.000 0.000 0.306 67 G C -1.210 173.698 174.900 0.013 0.000 1.280 67 G CA -0.829 44.262 45.100 -0.016 0.000 0.837 67 G HN 0.468 nan 8.290 nan 0.000 0.482 68 I N 1.616 122.138 120.570 -0.081 0.000 2.306 68 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 68 I C -0.717 175.396 176.117 -0.008 0.000 1.036 68 I CA -0.496 60.788 61.300 -0.028 0.000 1.221 68 I CB 0.622 38.607 38.000 -0.026 0.000 1.385 68 I HN 0.293 nan 8.210 nan 0.000 0.472 69 Y N 5.070 125.121 120.300 -0.415 0.000 2.480 69 Y HA 0.553 5.103 4.550 -0.000 0.000 0.323 69 Y C 0.297 175.970 175.900 -0.378 0.000 1.267 69 Y CA -1.157 56.687 58.100 -0.427 0.000 1.336 69 Y CB 1.063 39.105 38.460 -0.697 0.000 1.361 69 Y HN 0.362 nan 8.280 nan 0.000 0.518 70 K N 0.684 121.025 120.400 -0.099 0.000 2.651 70 K HA 0.501 4.821 4.320 -0.000 0.000 0.259 70 K C -2.428 174.209 176.600 0.062 0.000 1.017 70 K CA -0.325 55.891 56.287 -0.119 0.000 0.897 70 K CB 1.108 33.208 32.500 -0.666 0.000 1.262 70 K HN 0.473 nan 8.250 nan 0.000 0.460 71 V N 3.781 123.802 119.914 0.178 0.000 2.364 71 V HA 0.250 4.370 4.120 -0.000 0.000 0.272 71 V C -0.085 176.057 176.094 0.081 0.000 1.036 71 V CA -0.446 61.935 62.300 0.135 0.000 0.880 71 V CB 1.093 33.015 31.823 0.165 0.000 0.991 71 V HN 0.745 nan 8.190 nan 0.000 0.460 72 E N 4.887 125.127 120.200 0.066 0.000 2.156 72 E HA 0.558 4.908 4.350 -0.000 0.000 0.279 72 E C -1.096 175.499 176.600 -0.008 0.000 0.965 72 E CA -0.579 55.844 56.400 0.038 0.000 0.789 72 E CB 1.275 31.021 29.700 0.078 0.000 1.098 72 E HN 0.631 nan 8.360 nan 0.000 0.397 73 I N 3.467 124.017 120.570 -0.033 0.000 2.362 73 I HA 0.127 4.297 4.170 -0.000 0.000 0.289 73 I C -0.222 175.878 176.117 -0.028 0.000 0.994 73 I CA -0.771 60.488 61.300 -0.068 0.000 1.158 73 I CB 1.433 39.369 38.000 -0.106 0.000 1.315 73 I HN 0.459 nan 8.210 nan 0.000 0.451 74 D N 4.896 125.283 120.400 -0.022 0.000 2.545 74 D HA -0.009 4.631 4.640 -0.000 0.000 0.227 74 D C 1.502 177.827 176.300 0.041 0.000 1.150 74 D CA 0.014 54.041 54.000 0.044 0.000 1.046 74 D CB 0.602 41.431 40.800 0.047 0.000 1.098 74 D HN 0.703 nan 8.370 nan 0.000 0.502 75 T N 0.552 115.141 114.554 0.057 0.000 2.857 75 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 75 T C 1.835 176.677 174.700 0.237 0.000 1.048 75 T CA 0.955 63.111 62.100 0.095 0.000 1.139 75 T CB 0.003 68.938 68.868 0.111 0.000 0.874 75 T HN 0.147 nan 8.240 nan 0.000 0.455 76 K N 1.548 122.071 120.400 0.204 0.000 2.020 76 K HA -0.044 4.276 4.320 -0.000 0.000 0.212 76 K C 2.644 179.355 176.600 0.184 0.000 1.050 76 K CA 1.946 58.354 56.287 0.202 0.000 0.929 76 K CB -1.114 31.464 32.500 0.130 0.000 0.714 76 K HN 0.338 nan 8.250 nan 0.000 0.443 77 S N -1.016 114.763 115.700 0.131 0.000 2.382 77 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 77 S C 1.793 176.432 174.600 0.067 0.000 1.027 77 S CA 1.130 59.383 58.200 0.089 0.000 0.991 77 S CB -0.607 62.633 63.200 0.066 0.000 0.823 77 S HN 0.493 nan 8.310 nan 0.000 0.469 78 Y N 0.612 120.859 120.300 -0.088 0.000 2.049 78 Y HA -0.213 4.337 4.550 -0.000 0.000 0.277 78 Y C 1.832 177.590 175.900 -0.236 0.000 1.143 78 Y CA 2.194 60.148 58.100 -0.244 0.000 1.115 78 Y CB -0.820 37.376 38.460 -0.441 0.000 0.975 78 Y HN 0.378 nan 8.280 nan 0.000 0.487 79 W N 0.732 122.129 121.300 0.162 0.000 2.392 79 W HA -0.102 4.558 4.660 -0.000 0.000 0.279 79 W C 2.432 178.950 176.519 -0.002 0.000 1.225 79 W CA 1.073 58.459 57.345 0.067 0.000 1.233 79 W CB -0.137 29.423 29.460 0.167 0.000 1.122 79 W HN -0.019 nan 8.180 nan 0.000 0.561 80 K N 0.027 120.539 120.400 0.188 0.000 2.217 80 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 80 K C 2.175 178.799 176.600 0.041 0.000 1.051 80 K CA 1.039 57.393 56.287 0.111 0.000 0.952 80 K CB -0.192 32.361 32.500 0.089 0.000 0.736 80 K HN 0.121 nan 8.250 nan 0.000 0.453 81 A N 0.757 123.561 122.820 -0.027 0.000 1.872 81 A HA -0.098 4.221 4.320 -0.000 0.000 0.214 81 A C 1.725 179.272 177.584 -0.060 0.000 1.187 81 A CA 1.048 53.046 52.037 -0.065 0.000 0.614 81 A CB -0.332 18.590 19.000 -0.131 0.000 0.826 81 A HN 0.146 nan 8.150 nan 0.000 0.442 82 L N -0.649 120.524 121.223 -0.084 0.000 2.633 82 L HA 0.114 4.454 4.340 -0.000 0.000 0.235 82 L C 1.896 178.791 176.870 0.042 0.000 1.163 82 L CA 1.379 56.200 54.840 -0.032 0.000 0.859 82 L CB -0.664 41.382 42.059 -0.021 0.000 0.973 82 L HN 0.665 nan 8.230 nan 0.000 0.451 83 G N -1.378 107.453 108.800 0.052 0.000 2.254 83 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.225 83 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.225 83 G C 0.548 175.502 174.900 0.090 0.000 1.003 83 G CA -0.004 45.132 45.100 0.061 0.000 0.622 83 G HN 0.268 nan 8.290 nan 0.000 0.507 84 I N 1.376 122.029 120.570 0.139 0.000 2.938 84 I HA 0.422 4.592 4.170 -0.000 0.000 0.285 84 I C 0.833 177.044 176.117 0.155 0.000 1.182 84 I CA 0.465 61.860 61.300 0.158 0.000 1.388 84 I CB 1.421 39.559 38.000 0.230 0.000 1.390 84 I HN 0.151 nan 8.210 nan 0.000 0.600 85 S N 5.703 121.481 115.700 0.129 0.000 2.532 85 S HA 0.400 4.870 4.470 -0.000 0.000 0.256 85 S C -2.054 172.593 174.600 0.078 0.000 1.298 85 S CA -1.483 56.781 58.200 0.107 0.000 1.166 85 S CB 0.285 63.539 63.200 0.090 0.000 1.022 85 S HN 0.381 nan 8.310 nan 0.000 0.480 86 P HA 0.139 nan 4.420 nan 0.000 0.272 86 P C 0.491 177.684 177.300 -0.179 0.000 1.240 86 P CA -0.512 62.555 63.100 -0.056 0.000 0.791 86 P CB 0.516 32.288 31.700 0.119 0.000 0.978 87 F N 0.925 120.536 119.950 -0.564 0.000 2.179 87 F HA 0.010 4.537 4.527 -0.000 0.000 0.292 87 F C 0.926 176.492 175.800 -0.390 0.000 1.089 87 F CA 0.922 58.517 58.000 -0.675 0.000 1.295 87 F CB -0.532 37.806 39.000 -1.103 0.000 1.041 87 F HN 0.290 nan 8.300 nan 0.000 0.487 88 H N 0.528 119.463 119.070 -0.225 0.000 2.481 88 H HA 0.223 4.779 4.556 -0.000 0.000 0.339 88 H C 1.188 176.400 175.328 -0.194 0.000 1.131 88 H CA -0.274 55.627 56.048 -0.244 0.000 1.301 88 H CB 0.701 30.466 29.762 0.005 0.000 1.476 88 H HN 0.040 nan 8.280 nan 0.000 0.529 89 E N 1.500 121.600 120.200 -0.167 0.000 2.158 89 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 89 E C 0.210 176.786 176.600 -0.040 0.000 0.982 89 E CA 0.959 57.272 56.400 -0.146 0.000 0.823 89 E CB 0.142 29.688 29.700 -0.257 0.000 0.766 89 E HN 0.795 nan 8.360 nan 0.000 0.468 90 H N -3.328 115.753 119.070 0.018 0.000 2.984 90 H HA 0.545 5.101 4.556 -0.000 0.000 0.298 90 H C -1.439 173.779 175.328 -0.183 0.000 1.378 90 H CA -0.707 55.309 56.048 -0.053 0.000 1.241 90 H CB 0.536 30.286 29.762 -0.019 0.000 1.894 90 H HN -0.055 nan 8.280 nan 0.000 0.511 91 A N 2.037 124.751 122.820 -0.176 0.000 2.274 91 A HA 0.447 4.767 4.320 -0.000 0.000 0.309 91 A C 0.155 177.679 177.584 -0.101 0.000 1.226 91 A CA -0.563 51.160 52.037 -0.522 0.000 0.853 91 A CB 0.466 18.948 19.000 -0.864 0.000 1.146 91 A HN 0.654 nan 8.150 nan 0.000 0.518 92 E N 1.260 121.484 120.200 0.040 0.000 2.227 92 E HA 0.663 5.012 4.350 -0.000 0.000 0.268 92 E C -1.554 175.132 176.600 0.143 0.000 0.907 92 E CA -0.934 55.528 56.400 0.104 0.000 0.786 92 E CB 2.014 31.791 29.700 0.128 0.000 1.191 92 E HN 0.199 nan 8.360 nan 0.000 0.411 93 V N 2.089 122.090 119.914 0.146 0.000 2.439 93 V HA 0.180 4.300 4.120 -0.000 0.000 0.277 93 V C -0.535 175.748 176.094 0.314 0.000 1.008 93 V CA -0.854 61.574 62.300 0.212 0.000 0.846 93 V CB 1.290 33.221 31.823 0.180 0.000 1.031 93 V HN 0.561 nan 8.190 nan 0.000 0.441 94 V N 6.492 126.569 119.914 0.271 0.000 2.407 94 V HA 0.721 4.840 4.120 -0.000 0.000 0.278 94 V C -0.246 176.071 176.094 0.372 0.000 1.037 94 V CA -0.284 62.169 62.300 0.254 0.000 0.900 94 V CB 0.925 32.872 31.823 0.205 0.000 0.983 94 V HN 0.792 nan 8.190 nan 0.000 0.459 95 F N 1.331 121.364 119.950 0.138 0.000 2.711 95 F HA 0.720 5.247 4.527 -0.000 0.000 0.313 95 F C -0.454 175.408 175.800 0.103 0.000 1.141 95 F CA -1.058 57.008 58.000 0.110 0.000 0.941 95 F CB 1.348 40.398 39.000 0.082 0.000 1.349 95 F HN 0.187 nan 8.300 nan 0.000 0.464 96 T N 2.159 116.789 114.554 0.127 0.000 2.767 96 T HA 0.718 5.068 4.350 -0.000 0.000 0.288 96 T C 0.129 174.821 174.700 -0.013 0.000 0.963 96 T CA -0.066 62.033 62.100 -0.001 0.000 1.019 96 T CB 0.954 69.860 68.868 0.064 0.000 0.923 96 T HN 0.916 nan 8.240 nan 0.000 0.468 97 A N 3.189 125.835 122.820 -0.290 0.000 2.252 97 A HA 0.482 4.802 4.320 -0.000 0.000 0.305 97 A C 0.910 178.335 177.584 -0.265 0.000 1.097 97 A CA -0.791 50.920 52.037 -0.542 0.000 0.849 97 A CB 0.037 18.219 19.000 -1.363 0.000 1.142 97 A HN 0.889 nan 8.150 nan 0.000 0.499 98 N N 0.278 118.896 118.700 -0.136 0.000 2.726 98 N HA -0.220 4.520 4.740 -0.000 0.000 0.263 98 N C -0.035 175.495 175.510 0.033 0.000 0.947 98 N CA 1.237 54.314 53.050 0.045 0.000 0.838 98 N CB -0.262 38.176 38.487 -0.082 0.000 0.923 98 N HN 0.712 nan 8.380 nan 0.000 0.559 99 D N -0.079 120.369 120.400 0.079 0.000 2.097 99 D HA 0.004 4.644 4.640 -0.000 0.000 0.197 99 D C 0.833 177.163 176.300 0.050 0.000 0.984 99 D CA 1.118 55.149 54.000 0.053 0.000 0.826 99 D CB 0.066 40.908 40.800 0.070 0.000 0.973 99 D HN 0.189 nan 8.370 nan 0.000 0.460 100 S N -0.064 115.676 115.700 0.066 0.000 2.763 100 S HA 0.502 4.972 4.470 -0.000 0.000 0.237 100 S C 0.673 175.298 174.600 0.041 0.000 0.966 100 S CA 0.175 58.402 58.200 0.045 0.000 1.017 100 S CB 0.026 63.249 63.200 0.039 0.000 0.780 100 S HN 0.536 nan 8.310 nan 0.000 0.476 101 G N 2.143 110.970 108.800 0.044 0.000 2.548 101 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.208 101 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.208 101 G C -3.402 171.536 174.900 0.063 0.000 1.308 101 G CA -1.342 43.784 45.100 0.042 0.000 0.924 101 G HN 0.208 nan 8.290 nan 0.000 0.540 102 P HA 0.484 nan 4.420 nan 0.000 0.271 102 P C -0.162 177.195 177.300 0.095 0.000 1.220 102 P CA 0.177 63.336 63.100 0.098 0.000 0.768 102 P CB 0.769 32.519 31.700 0.083 0.000 0.848 103 R N 2.759 123.351 120.500 0.154 0.000 2.799 103 R HA 0.480 4.820 4.340 -0.000 0.000 0.270 103 R C -0.349 176.020 176.300 0.115 0.000 1.010 103 R CA -0.892 55.236 56.100 0.047 0.000 0.916 103 R CB 2.130 32.364 30.300 -0.111 0.000 1.228 103 R HN 0.436 nan 8.270 nan 0.000 0.469 104 R N 1.682 122.152 120.500 -0.050 0.000 2.310 104 R HA 0.373 4.713 4.340 -0.000 0.000 0.324 104 R C -0.809 175.423 176.300 -0.114 0.000 0.955 104 R CA -0.604 55.513 56.100 0.028 0.000 0.830 104 R CB 1.008 31.312 30.300 0.007 0.000 1.154 104 R HN 0.422 nan 8.270 nan 0.000 0.458 105 Y N 0.588 120.905 120.300 0.029 0.000 2.320 105 Y HA 0.271 4.821 4.550 -0.000 0.000 0.324 105 Y C 0.813 176.667 175.900 -0.077 0.000 1.190 105 Y CA -0.311 57.772 58.100 -0.027 0.000 1.215 105 Y CB 1.918 40.373 38.460 -0.009 0.000 1.221 105 Y HN 0.366 nan 8.280 nan 0.000 0.486 106 T N 4.534 119.103 114.554 0.024 0.000 3.077 106 T HA 0.356 4.706 4.350 -0.000 0.000 0.359 106 T C -0.311 174.361 174.700 -0.047 0.000 1.108 106 T CA -0.575 61.514 62.100 -0.018 0.000 1.170 106 T CB -0.143 68.706 68.868 -0.031 0.000 1.045 106 T HN 0.222 nan 8.240 nan 0.000 0.505 107 I N 2.287 122.818 120.570 -0.064 0.000 3.004 107 I HA 0.713 4.883 4.170 -0.000 0.000 0.287 107 I C 0.697 176.783 176.117 -0.050 0.000 1.144 107 I CA -0.635 60.615 61.300 -0.083 0.000 1.353 107 I CB 0.165 38.113 38.000 -0.086 0.000 1.417 107 I HN 0.691 nan 8.210 nan 0.000 0.602 108 A N 2.969 125.768 122.820 -0.036 0.000 2.565 108 A HA 0.783 5.102 4.320 -0.000 0.000 0.298 108 A C -1.236 176.348 177.584 -0.001 0.000 1.062 108 A CA -0.382 51.640 52.037 -0.026 0.000 0.723 108 A CB 1.286 20.271 19.000 -0.025 0.000 1.282 108 A HN 0.987 nan 8.150 nan 0.000 0.400 109 A N 1.089 123.906 122.820 -0.004 0.000 2.393 109 A HA 0.764 5.083 4.320 -0.000 0.000 0.306 109 A C -1.385 176.217 177.584 0.029 0.000 1.050 109 A CA -0.490 51.568 52.037 0.035 0.000 0.724 109 A CB 1.332 20.347 19.000 0.024 0.000 1.248 109 A HN 1.889 nan 8.150 nan 0.000 0.424 110 L N 3.176 124.444 121.223 0.075 0.000 2.280 110 L HA 0.614 4.954 4.340 -0.000 0.000 0.287 110 L C -1.032 175.924 176.870 0.143 0.000 1.023 110 L CA -0.192 54.696 54.840 0.079 0.000 0.819 110 L CB 0.584 42.685 42.059 0.070 0.000 1.212 110 L HN 0.599 nan 8.230 nan 0.000 0.420 111 L N 4.267 125.586 121.223 0.161 0.000 2.307 111 L HA 0.692 5.032 4.340 -0.000 0.000 0.282 111 L C 0.150 177.310 176.870 0.483 0.000 1.051 111 L CA -0.377 54.652 54.840 0.314 0.000 0.804 111 L CB 1.545 43.746 42.059 0.236 0.000 1.197 111 L HN 0.688 nan 8.230 nan 0.000 0.431 112 S N 2.540 118.451 115.700 0.351 0.000 2.546 112 S HA 0.452 4.922 4.470 -0.000 0.000 0.272 112 S C -2.160 172.299 174.600 -0.235 0.000 1.140 112 S CA -1.105 57.126 58.200 0.050 0.000 0.920 112 S CB 2.044 65.282 63.200 0.062 0.000 1.083 112 S HN 0.324 nan 8.310 nan 0.000 0.476 113 P HA -0.205 nan 4.420 nan 0.000 0.227 113 P C 0.271 177.536 177.300 -0.058 0.000 1.141 113 P CA 2.018 64.743 63.100 -0.625 0.000 0.964 113 P CB -0.048 31.443 31.700 -0.348 0.000 0.784 114 Y N -2.873 117.390 120.300 -0.061 0.000 2.444 114 Y HA 0.364 4.914 4.550 -0.000 0.000 0.249 114 Y C 0.975 176.991 175.900 0.193 0.000 1.134 114 Y CA 0.105 58.264 58.100 0.099 0.000 1.261 114 Y CB 0.416 38.837 38.460 -0.066 0.000 1.143 114 Y HN -0.127 nan 8.280 nan 0.000 0.523 115 S N 0.257 116.092 115.700 0.225 0.000 2.571 115 S HA 0.571 5.041 4.470 -0.000 0.000 0.284 115 S C -1.322 173.352 174.600 0.123 0.000 1.128 115 S CA -0.533 57.745 58.200 0.130 0.000 0.970 115 S CB 0.441 63.675 63.200 0.057 0.000 1.039 115 S HN 0.199 nan 8.310 nan 0.000 0.485 116 Y N 1.490 121.759 120.300 -0.051 0.000 2.536 116 Y HA 0.848 5.398 4.550 -0.000 0.000 0.347 116 Y C -0.474 175.411 175.900 -0.024 0.000 1.000 116 Y CA -0.998 57.079 58.100 -0.039 0.000 1.051 116 Y CB 1.465 39.875 38.460 -0.082 0.000 1.259 116 Y HN 0.527 nan 8.280 nan 0.000 0.468 117 S N 1.630 117.397 115.700 0.111 0.000 2.538 117 S HA 0.662 5.131 4.470 -0.000 0.000 0.288 117 S C -1.451 173.216 174.600 0.112 0.000 1.108 117 S CA -0.365 57.847 58.200 0.021 0.000 0.971 117 S CB 1.637 64.844 63.200 0.011 0.000 1.041 117 S HN 1.042 nan 8.310 nan 0.000 0.483 118 T N 2.648 117.250 114.554 0.079 0.000 2.937 118 T HA 0.561 4.911 4.350 -0.000 0.000 0.297 118 T C -0.755 173.967 174.700 0.036 0.000 0.991 118 T CA -0.298 61.854 62.100 0.086 0.000 0.990 118 T CB 1.371 70.327 68.868 0.147 0.000 0.991 118 T HN 0.676 nan 8.240 nan 0.000 0.440 119 T N 2.931 117.494 114.554 0.015 0.000 2.925 119 T HA 0.820 5.169 4.350 -0.000 0.000 0.285 119 T C -0.771 173.915 174.700 -0.022 0.000 1.021 119 T CA -0.435 61.663 62.100 -0.003 0.000 1.042 119 T CB 1.028 69.892 68.868 -0.006 0.000 1.037 119 T HN 0.899 nan 8.240 nan 0.000 0.481 120 A N 2.962 125.763 122.820 -0.032 0.000 2.374 120 A HA 0.720 5.040 4.320 -0.000 0.000 0.305 120 A C -1.173 176.380 177.584 -0.052 0.000 1.053 120 A CA -0.579 51.423 52.037 -0.058 0.000 0.726 120 A CB 1.575 20.525 19.000 -0.083 0.000 1.229 120 A HN 0.720 nan 8.150 nan 0.000 0.431 121 V N 3.276 123.152 119.914 -0.062 0.000 2.407 121 V HA 0.389 4.509 4.120 -0.000 0.000 0.291 121 V C -0.440 175.581 176.094 -0.121 0.000 1.018 121 V CA -0.499 61.757 62.300 -0.073 0.000 0.842 121 V CB 1.459 33.249 31.823 -0.056 0.000 0.996 121 V HN 0.659 nan 8.190 nan 0.000 0.426 122 V N 4.980 124.795 119.914 -0.165 0.000 2.370 122 V HA 0.637 4.757 4.120 -0.000 0.000 0.283 122 V C 0.383 176.353 176.094 -0.207 0.000 1.023 122 V CA -0.227 61.891 62.300 -0.304 0.000 0.857 122 V CB 1.927 33.530 31.823 -0.366 0.000 0.985 122 V HN 1.016 nan 8.190 nan 0.000 0.443 123 T N 1.342 115.776 114.554 -0.201 0.000 2.907 123 T HA 0.545 4.895 4.350 -0.000 0.000 0.292 123 T C -0.589 174.044 174.700 -0.111 0.000 1.043 123 T CA -0.900 61.128 62.100 -0.120 0.000 1.003 123 T CB 1.829 70.650 68.868 -0.078 0.000 1.084 123 T HN 0.506 nan 8.240 nan 0.000 0.483 124 N N 2.623 121.280 118.700 -0.071 0.000 2.438 124 N HA 0.546 5.286 4.740 -0.000 0.000 0.282 124 N C -1.656 173.840 175.510 -0.025 0.000 1.037 124 N CA -1.386 51.637 53.050 -0.047 0.000 0.942 124 N CB 0.646 39.111 38.487 -0.035 0.000 1.136 124 N HN 0.639 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 63.101 63.100 0.002 0.000 0.800 125 P CB 0.000 31.710 31.700 0.017 0.000 0.726