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 1zd6_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 0.000 174.998 174.990 0.014 0.000 1.270 10 C CA 0.000 59.018 59.018 0.000 0.000 1.963 10 C CB 0.000 27.738 27.740 -0.002 0.000 2.134 11 P HA 0.169 nan 4.420 nan 0.000 0.240 11 P C -0.091 177.198 177.300 -0.018 0.000 1.190 11 P CA 0.381 63.523 63.100 0.071 0.000 0.781 11 P CB 0.500 32.303 31.700 0.173 0.000 0.931 12 L N 0.419 121.529 121.223 -0.188 0.000 2.446 12 L HA 0.475 4.817 4.340 0.004 0.000 0.268 12 L C -0.953 175.846 176.870 -0.118 0.000 0.975 12 L CA -0.665 54.028 54.840 -0.245 0.000 0.848 12 L CB 1.555 43.225 42.059 -0.647 0.000 1.225 12 L HN -0.233 nan 8.230 nan 0.000 0.410 13 M N 4.472 124.041 119.600 -0.051 0.000 2.662 13 M HA 0.755 5.237 4.480 0.004 0.000 0.310 13 M C -1.179 175.071 176.300 -0.084 0.000 1.204 13 M CA -1.060 54.212 55.300 -0.045 0.000 0.891 13 M CB 2.488 35.111 32.600 0.039 0.000 1.732 13 M HN 0.219 nan 8.290 nan 0.000 0.467 14 V N 1.403 121.235 119.914 -0.138 0.000 2.709 14 V HA 0.577 4.699 4.120 0.004 0.000 0.308 14 V C -0.845 175.152 176.094 -0.162 0.000 1.062 14 V CA -0.781 61.441 62.300 -0.131 0.000 0.901 14 V CB 2.212 33.958 31.823 -0.128 0.000 1.003 14 V HN 0.795 nan 8.190 nan 0.000 0.425 15 K N 3.174 123.500 120.400 -0.123 0.000 2.507 15 K HA 0.804 5.126 4.320 0.004 0.000 0.251 15 K C -1.984 174.550 176.600 -0.110 0.000 0.943 15 K CA -0.440 55.775 56.287 -0.119 0.000 0.794 15 K CB 2.238 34.689 32.500 -0.081 0.000 1.188 15 K HN 0.495 nan 8.250 nan 0.000 0.428 16 V N 5.479 125.312 119.914 -0.135 0.000 2.588 16 V HA 0.505 4.628 4.120 0.004 0.000 0.304 16 V C -0.518 175.486 176.094 -0.150 0.000 1.042 16 V CA -0.898 61.308 62.300 -0.156 0.000 0.877 16 V CB 1.569 33.252 31.823 -0.233 0.000 0.996 16 V HN 0.699 nan 8.190 nan 0.000 0.425 17 L N 2.886 124.043 121.223 -0.110 0.000 2.333 17 L HA 0.669 5.012 4.340 0.004 0.000 0.269 17 L C -0.795 176.043 176.870 -0.053 0.000 1.010 17 L CA -0.597 54.203 54.840 -0.067 0.000 0.818 17 L CB 2.239 44.291 42.059 -0.012 0.000 1.306 17 L HN 0.573 nan 8.230 nan 0.000 0.430 18 D N 0.955 121.355 120.400 -0.001 0.000 2.414 18 D HA 0.373 5.015 4.640 0.004 0.000 0.232 18 D C 0.335 176.746 176.300 0.185 0.000 1.070 18 D CA -0.360 53.702 54.000 0.103 0.000 0.839 18 D CB 2.235 43.109 40.800 0.122 0.000 1.079 18 D HN 0.600 nan 8.370 nan 0.000 0.521 19 A N 3.271 126.245 122.820 0.258 0.000 2.167 19 A HA 0.040 4.363 4.320 0.004 0.000 0.214 19 A C 1.836 179.544 177.584 0.206 0.000 1.151 19 A CA 0.467 52.626 52.037 0.203 0.000 0.735 19 A CB 0.166 19.279 19.000 0.189 0.000 0.802 19 A HN 0.477 nan 8.150 nan 0.000 0.467 20 V N -0.520 119.575 119.914 0.302 0.000 2.500 20 V HA -0.070 4.053 4.120 0.004 0.000 0.243 20 V C 2.348 178.555 176.094 0.189 0.000 1.039 20 V CA 1.641 64.087 62.300 0.243 0.000 1.053 20 V CB -0.521 31.500 31.823 0.330 0.000 0.695 20 V HN 0.510 nan 8.190 nan 0.000 0.463 21 R N 0.044 120.668 120.500 0.205 0.000 2.290 21 R HA 0.275 4.617 4.340 0.004 0.000 0.197 21 R C 1.342 177.703 176.300 0.102 0.000 0.913 21 R CA 0.616 56.799 56.100 0.139 0.000 1.040 21 R CB 0.284 30.667 30.300 0.138 0.000 0.992 21 R HN 0.525 nan 8.270 nan 0.000 0.500 22 G N 2.174 111.037 108.800 0.105 0.000 2.333 22 G HA2 -0.281 3.682 3.960 0.004 0.000 0.296 22 G HA3 -0.281 3.682 3.960 0.004 0.000 0.296 22 G C -0.182 174.753 174.900 0.058 0.000 1.059 22 G CA 0.594 45.738 45.100 0.074 0.000 1.050 22 G HN 0.450 nan 8.290 nan 0.000 0.508 23 S N -1.211 114.524 115.700 0.059 0.000 2.625 23 S HA 0.883 5.355 4.470 0.004 0.000 0.271 23 S C -3.004 171.607 174.600 0.017 0.000 1.161 23 S CA -0.989 57.234 58.200 0.039 0.000 0.820 23 S CB 2.993 66.223 63.200 0.049 0.000 1.137 23 S HN 0.301 nan 8.310 nan 0.000 0.470 24 P HA 0.308 nan 4.420 nan 0.000 0.269 24 P C -0.770 176.495 177.300 -0.058 0.000 1.209 24 P CA -0.037 63.040 63.100 -0.038 0.000 0.776 24 P CB 0.288 31.968 31.700 -0.034 0.000 0.876 25 A N 4.485 127.207 122.820 -0.163 0.000 2.316 25 A HA 0.427 4.750 4.320 0.004 0.000 0.311 25 A C 0.414 177.863 177.584 -0.225 0.000 1.339 25 A CA -0.626 51.208 52.037 -0.338 0.000 0.960 25 A CB -0.762 17.798 19.000 -0.733 0.000 1.152 25 A HN 0.447 nan 8.150 nan 0.000 0.547 26 I N 1.920 122.477 120.570 -0.023 0.000 2.440 26 I HA 0.197 4.370 4.170 0.004 0.000 0.294 26 I C 1.189 177.324 176.117 0.030 0.000 0.995 26 I CA -0.413 60.884 61.300 -0.005 0.000 1.306 26 I CB 1.036 39.050 38.000 0.023 0.000 1.407 26 I HN 0.926 nan 8.210 nan 0.000 0.501 27 N N 2.608 121.297 118.700 -0.019 0.000 2.747 27 N HA -0.150 4.592 4.740 0.004 0.000 0.249 27 N C -0.900 174.606 175.510 -0.006 0.000 1.107 27 N CA -0.184 52.861 53.050 -0.010 0.000 0.707 27 N CB -0.181 38.315 38.487 0.015 0.000 1.054 27 N HN 0.291 nan 8.380 nan 0.000 0.555 28 V N 1.360 121.232 119.914 -0.070 0.000 2.432 28 V HA 0.540 4.662 4.120 0.004 0.000 0.275 28 V C 0.927 176.966 176.094 -0.092 0.000 1.043 28 V CA -0.156 62.086 62.300 -0.097 0.000 0.925 28 V CB 1.318 32.984 31.823 -0.261 0.000 0.985 28 V HN 0.348 nan 8.190 nan 0.000 0.466 29 A N 5.408 128.200 122.820 -0.048 0.000 2.450 29 A HA 0.607 4.930 4.320 0.004 0.000 0.255 29 A C -0.355 177.186 177.584 -0.071 0.000 1.096 29 A CA -0.160 51.840 52.037 -0.062 0.000 0.778 29 A CB 0.375 19.394 19.000 0.032 0.000 1.031 29 A HN 0.715 nan 8.150 nan 0.000 0.494 30 V N 4.739 124.544 119.914 -0.183 0.000 2.531 30 V HA 0.374 4.496 4.120 0.004 0.000 0.301 30 V C -0.576 175.327 176.094 -0.317 0.000 1.034 30 V CA -0.574 61.635 62.300 -0.152 0.000 0.865 30 V CB 1.577 33.312 31.823 -0.146 0.000 0.995 30 V HN 0.953 nan 8.190 nan 0.000 0.424 31 H N 3.039 122.033 119.070 -0.127 0.000 2.547 31 H HA 0.607 5.165 4.556 0.004 0.000 0.342 31 H C -1.057 174.072 175.328 -0.331 0.000 1.048 31 H CA -0.495 55.391 56.048 -0.271 0.000 1.204 31 H CB 2.521 32.104 29.762 -0.299 0.000 1.493 31 H HN 0.407 nan 8.280 nan 0.000 0.511 32 V N 4.786 124.532 119.914 -0.279 0.000 2.483 32 V HA 0.339 4.462 4.120 0.004 0.000 0.295 32 V C -0.463 175.478 176.094 -0.254 0.000 1.035 32 V CA -0.569 61.674 62.300 -0.095 0.000 0.896 32 V CB 0.950 32.868 31.823 0.159 0.000 0.986 32 V HN 0.475 nan 8.190 nan 0.000 0.447 33 F N 2.637 122.700 119.950 0.187 0.000 2.577 33 F HA 0.715 5.245 4.527 0.004 0.000 0.318 33 F C 0.165 176.096 175.800 0.219 0.000 1.065 33 F CA -0.825 57.314 58.000 0.231 0.000 0.929 33 F CB 1.909 41.004 39.000 0.159 0.000 1.237 33 F HN 0.294 nan 8.300 nan 0.000 0.468 34 R N 1.603 122.307 120.500 0.340 0.000 2.562 34 R HA 0.391 4.733 4.340 0.004 0.000 0.298 34 R C -0.908 175.398 176.300 0.011 0.000 0.961 34 R CA -0.933 55.091 56.100 -0.127 0.000 0.881 34 R CB 1.534 31.589 30.300 -0.409 0.000 1.159 34 R HN 0.696 nan 8.270 nan 0.000 0.450 35 K N 2.480 122.732 120.400 -0.246 0.000 2.349 35 K HA 0.263 4.586 4.320 0.004 0.000 0.288 35 K C -0.717 175.668 176.600 -0.359 0.000 1.058 35 K CA -0.101 55.855 56.287 -0.553 0.000 0.953 35 K CB 1.061 33.087 32.500 -0.790 0.000 0.997 35 K HN 0.648 nan 8.250 nan 0.000 0.477 36 A N 3.231 125.873 122.820 -0.297 0.000 2.252 36 A HA 0.503 4.826 4.320 0.004 0.000 0.305 36 A C 1.096 178.562 177.584 -0.196 0.000 1.097 36 A CA 0.175 52.099 52.037 -0.189 0.000 0.849 36 A CB 0.754 19.685 19.000 -0.116 0.000 1.142 36 A HN 0.913 nan 8.150 nan 0.000 0.499 37 A N 0.295 123.033 122.820 -0.137 0.000 1.986 37 A HA -0.169 4.153 4.320 0.004 0.000 0.220 37 A C 1.194 178.704 177.584 -0.124 0.000 1.171 37 A CA 2.164 54.129 52.037 -0.119 0.000 0.640 37 A CB -0.692 18.259 19.000 -0.083 0.000 0.811 37 A HN 0.870 nan 8.150 nan 0.000 0.451 38 D N -1.510 118.816 120.400 -0.122 0.000 2.434 38 D HA 0.203 4.845 4.640 0.004 0.000 0.232 38 D C -0.333 175.872 176.300 -0.158 0.000 1.166 38 D CA 0.444 54.375 54.000 -0.115 0.000 0.830 38 D CB -0.755 39.994 40.800 -0.085 0.000 0.960 38 D HN 0.440 nan 8.370 nan 0.000 0.497 39 D N -0.870 119.396 120.400 -0.223 0.000 3.077 39 D HA -0.182 4.461 4.640 0.004 0.000 0.217 39 D C -0.271 175.787 176.300 -0.403 0.000 1.162 39 D CA 1.680 55.493 54.000 -0.313 0.000 0.943 39 D CB -1.600 39.069 40.800 -0.219 0.000 1.122 39 D HN 0.583 nan 8.370 nan 0.000 0.413 40 T N -3.275 111.083 114.554 -0.326 0.000 2.928 40 T HA 0.519 4.872 4.350 0.004 0.000 0.284 40 T C -0.089 174.414 174.700 -0.328 0.000 1.008 40 T CA -0.798 61.137 62.100 -0.276 0.000 1.057 40 T CB 1.039 69.841 68.868 -0.111 0.000 1.018 40 T HN 0.199 nan 8.240 nan 0.000 0.493 41 W N 1.562 122.811 121.300 -0.086 0.000 2.335 41 W HA 0.391 5.055 4.660 0.007 0.000 0.306 41 W C 0.500 177.056 176.519 0.062 0.000 1.216 41 W CA -0.702 56.602 57.345 -0.069 0.000 1.237 41 W CB 0.684 29.979 29.460 -0.276 0.000 1.243 41 W HN 0.587 nan 8.180 nan 0.000 0.493 42 E N 4.732 125.171 120.200 0.399 0.000 2.166 42 E HA 0.263 4.616 4.350 0.004 0.000 0.275 42 E C -2.281 174.615 176.600 0.493 0.000 0.941 42 E CA -2.157 54.458 56.400 0.359 0.000 0.784 42 E CB 1.288 31.108 29.700 0.199 0.000 1.115 42 E HN -0.049 nan 8.360 nan 0.000 0.399 43 P HA -0.097 nan 4.420 nan 0.000 0.264 43 P C -0.615 176.799 177.300 0.190 0.000 1.183 43 P CA 0.530 63.733 63.100 0.173 0.000 0.763 43 P CB 0.243 32.014 31.700 0.119 0.000 0.807 44 F N 3.078 122.991 119.950 -0.061 0.000 2.581 44 F HA 0.586 5.115 4.527 0.004 0.000 0.278 44 F C 0.028 175.818 175.800 -0.018 0.000 1.000 44 F CA 0.578 58.596 58.000 0.031 0.000 1.230 44 F CB 0.475 39.566 39.000 0.152 0.000 1.008 44 F HN 0.399 nan 8.300 nan 0.000 0.695 45 A N -0.217 122.548 122.820 -0.091 0.000 2.583 45 A HA 0.648 4.970 4.320 0.004 0.000 0.292 45 A C -1.092 176.381 177.584 -0.185 0.000 1.045 45 A CA 0.079 52.000 52.037 -0.192 0.000 0.672 45 A CB 0.511 19.392 19.000 -0.198 0.000 1.283 45 A HN 0.600 nan 8.150 nan 0.000 0.419 46 S N -0.642 114.926 115.700 -0.220 0.000 2.611 46 S HA 0.987 5.459 4.470 0.004 0.000 0.268 46 S C -0.189 174.253 174.600 -0.264 0.000 1.156 46 S CA 0.079 58.086 58.200 -0.321 0.000 0.817 46 S CB 1.060 63.966 63.200 -0.490 0.000 1.122 46 S HN 2.754 nan 8.310 nan 0.000 0.466 47 G N 0.234 108.856 108.800 -0.296 0.000 2.340 47 G HA2 0.534 4.497 3.960 0.004 0.000 0.299 47 G HA3 0.534 4.497 3.960 0.004 0.000 0.299 47 G C -2.428 172.354 174.900 -0.196 0.000 1.291 47 G CA -0.934 44.042 45.100 -0.207 0.000 0.841 47 G HN 0.712 nan 8.290 nan 0.000 0.500 48 K N 0.717 121.031 120.400 -0.142 0.000 2.378 48 K HA 0.566 4.889 4.320 0.004 0.000 0.252 48 K C -0.034 176.496 176.600 -0.116 0.000 0.931 48 K CA -0.671 55.545 56.287 -0.119 0.000 0.794 48 K CB 2.146 34.595 32.500 -0.084 0.000 1.181 48 K HN 0.840 nan 8.250 nan 0.000 0.425 49 T N -0.724 113.755 114.554 -0.126 0.000 2.932 49 T HA 0.051 4.404 4.350 0.004 0.000 0.312 49 T C 0.889 175.529 174.700 -0.100 0.000 1.071 49 T CA -0.593 61.425 62.100 -0.136 0.000 1.128 49 T CB 0.722 69.495 68.868 -0.159 0.000 0.984 49 T HN 0.591 nan 8.240 nan 0.000 0.549 50 S N 1.443 117.085 115.700 -0.097 0.000 2.632 50 S HA 0.218 4.691 4.470 0.004 0.000 0.267 50 S C 1.103 175.675 174.600 -0.046 0.000 1.193 50 S CA -0.776 57.389 58.200 -0.059 0.000 1.003 50 S CB 0.258 63.433 63.200 -0.042 0.000 1.073 50 S HN 0.790 nan 8.310 nan 0.000 0.553 51 E N 0.496 120.681 120.200 -0.026 0.000 2.265 51 E HA -0.100 4.252 4.350 0.004 0.000 0.196 51 E C 1.569 178.158 176.600 -0.019 0.000 0.996 51 E CA 1.221 57.611 56.400 -0.016 0.000 0.832 51 E CB -0.183 29.513 29.700 -0.007 0.000 0.756 51 E HN 0.746 nan 8.360 nan 0.000 0.491 52 S N -1.178 114.508 115.700 -0.023 0.000 2.577 52 S HA 0.229 4.701 4.470 0.004 0.000 0.219 52 S C 1.380 175.950 174.600 -0.049 0.000 0.962 52 S CA 0.214 58.400 58.200 -0.022 0.000 0.921 52 S CB 0.666 63.866 63.200 -0.000 0.000 0.789 52 S HN 0.292 nan 8.310 nan 0.000 0.497 53 G N 0.623 109.378 108.800 -0.074 0.000 2.153 53 G HA2 -0.240 3.723 3.960 0.004 0.000 0.252 53 G HA3 -0.240 3.723 3.960 0.004 0.000 0.252 53 G C -0.289 174.524 174.900 -0.145 0.000 0.994 53 G CA 0.345 45.377 45.100 -0.113 0.000 0.698 53 G HN 0.631 nan 8.290 nan 0.000 0.521 54 E N -1.133 118.969 120.200 -0.163 0.000 2.221 54 E HA 0.725 5.077 4.350 0.004 0.000 0.268 54 E C -0.891 175.496 176.600 -0.356 0.000 0.933 54 E CA -1.111 55.118 56.400 -0.285 0.000 0.809 54 E CB 2.182 31.683 29.700 -0.332 0.000 1.190 54 E HN 0.193 nan 8.360 nan 0.000 0.406 55 L N 2.801 123.749 121.223 -0.459 0.000 2.446 55 L HA 0.318 4.661 4.340 0.004 0.000 0.268 55 L C -1.434 175.190 176.870 -0.409 0.000 0.975 55 L CA -0.321 54.308 54.840 -0.351 0.000 0.848 55 L CB 0.762 42.687 42.059 -0.223 0.000 1.225 55 L HN 0.563 nan 8.230 nan 0.000 0.410 56 H N 3.038 122.065 119.070 -0.072 0.000 2.693 56 H HA 0.631 5.190 4.556 0.004 0.000 0.348 56 H C 0.738 176.020 175.328 -0.076 0.000 1.222 56 H CA -0.229 55.777 56.048 -0.069 0.000 1.270 56 H CB 1.812 31.541 29.762 -0.056 0.000 1.798 56 H HN 0.739 nan 8.280 nan 0.000 0.592 57 G N 0.587 109.428 108.800 0.068 0.000 2.160 57 G HA2 -0.265 3.697 3.960 0.004 0.000 0.251 57 G HA3 -0.265 3.697 3.960 0.004 0.000 0.251 57 G C 1.050 175.917 174.900 -0.054 0.000 1.008 57 G CA 0.618 45.715 45.100 -0.004 0.000 0.724 57 G HN 0.522 nan 8.290 nan 0.000 0.514 58 L N -1.153 120.026 121.223 -0.073 0.000 2.046 58 L HA 0.162 4.505 4.340 0.004 0.000 0.208 58 L C 1.822 178.611 176.870 -0.135 0.000 1.077 58 L CA 2.115 56.890 54.840 -0.109 0.000 0.747 58 L CB -0.120 41.877 42.059 -0.103 0.000 0.896 58 L HN 0.508 nan 8.230 nan 0.000 0.432 59 T N -2.564 111.924 114.554 -0.110 0.000 2.645 59 T HA 0.430 4.782 4.350 0.004 0.000 0.300 59 T C -0.884 173.797 174.700 -0.032 0.000 1.210 59 T CA -0.095 61.949 62.100 -0.093 0.000 1.034 59 T CB 1.625 70.498 68.868 0.008 0.000 1.537 59 T HN 0.191 nan 8.240 nan 0.000 0.492 60 T N -1.086 113.491 114.554 0.038 0.000 2.907 60 T HA 0.549 4.901 4.350 0.004 0.000 0.290 60 T C 0.862 175.649 174.700 0.145 0.000 1.066 60 T CA -0.625 61.513 62.100 0.063 0.000 1.012 60 T CB 1.625 70.520 68.868 0.045 0.000 1.184 60 T HN 0.642 nan 8.240 nan 0.000 0.522 61 E N 0.427 120.704 120.200 0.129 0.000 2.097 61 E HA -0.198 4.155 4.350 0.004 0.000 0.196 61 E C 1.900 178.605 176.600 0.175 0.000 1.000 61 E CA 1.656 58.157 56.400 0.169 0.000 0.804 61 E CB -0.025 29.745 29.700 0.117 0.000 0.740 61 E HN 0.723 nan 8.360 nan 0.000 0.454 62 E N 0.501 120.779 120.200 0.131 0.000 2.077 62 E HA -0.222 4.131 4.350 0.004 0.000 0.193 62 E C 2.091 178.787 176.600 0.160 0.000 0.989 62 E CA 0.918 57.389 56.400 0.118 0.000 0.800 62 E CB -0.045 29.704 29.700 0.082 0.000 0.746 62 E HN 0.293 nan 8.360 nan 0.000 0.452 63 E N -0.077 120.244 120.200 0.202 0.000 2.158 63 E HA -0.109 4.243 4.350 0.004 0.000 0.191 63 E C 0.255 177.145 176.600 0.484 0.000 0.982 63 E CA 0.023 56.597 56.400 0.289 0.000 0.823 63 E CB 0.115 29.947 29.700 0.220 0.000 0.766 63 E HN 0.002 nan 8.360 nan 0.000 0.468 64 F N 3.065 123.168 119.950 0.254 0.000 2.661 64 F HA 0.129 4.659 4.527 0.006 0.000 0.356 64 F C 0.020 175.896 175.800 0.127 0.000 1.244 64 F CA -1.054 57.062 58.000 0.192 0.000 1.290 64 F CB -0.376 38.676 39.000 0.087 0.000 1.677 64 F HN -0.223 nan 8.300 nan 0.000 0.649 65 V N 0.573 120.510 119.914 0.038 0.000 3.214 65 V HA 0.358 4.480 4.120 0.004 0.000 0.306 65 V C 0.504 176.496 176.094 -0.170 0.000 1.078 65 V CA -1.149 61.122 62.300 -0.048 0.000 1.077 65 V CB 0.672 32.508 31.823 0.022 0.000 1.121 65 V HN 0.436 nan 8.190 nan 0.000 0.468 66 E N 0.928 121.056 120.200 -0.122 0.000 2.437 66 E HA 0.465 4.818 4.350 0.004 0.000 0.263 66 E C 0.378 176.914 176.600 -0.107 0.000 1.030 66 E CA 1.085 57.417 56.400 -0.113 0.000 0.934 66 E CB 0.561 30.227 29.700 -0.056 0.000 0.943 66 E HN 1.251 nan 8.360 nan 0.000 0.444 67 G N 1.287 110.022 108.800 -0.108 0.000 2.341 67 G HA2 0.149 4.111 3.960 0.004 0.000 0.293 67 G HA3 0.149 4.111 3.960 0.004 0.000 0.293 67 G C -1.340 173.408 174.900 -0.253 0.000 1.298 67 G CA -1.087 43.880 45.100 -0.222 0.000 0.868 67 G HN 0.393 nan 8.290 nan 0.000 0.540 68 I N 0.681 121.033 120.570 -0.363 0.000 2.353 68 I HA 0.509 4.681 4.170 0.004 0.000 0.293 68 I C -0.752 175.137 176.117 -0.380 0.000 0.992 68 I CA -0.598 60.553 61.300 -0.248 0.000 1.268 68 I CB 1.220 39.144 38.000 -0.126 0.000 1.387 68 I HN 0.413 nan 8.210 nan 0.000 0.478 69 Y N 4.571 124.670 120.300 -0.335 0.000 2.524 69 Y HA 0.515 5.068 4.550 0.004 0.000 0.344 69 Y C -0.148 175.592 175.900 -0.267 0.000 1.012 69 Y CA -0.943 56.972 58.100 -0.308 0.000 1.068 69 Y CB 1.982 40.047 38.460 -0.658 0.000 1.249 69 Y HN 0.384 nan 8.280 nan 0.000 0.468 70 K N 1.412 121.787 120.400 -0.042 0.000 2.426 70 K HA 0.739 5.061 4.320 0.004 0.000 0.254 70 K C -2.105 174.541 176.600 0.077 0.000 0.936 70 K CA -0.592 55.569 56.287 -0.210 0.000 0.801 70 K CB 1.406 33.324 32.500 -0.970 0.000 1.139 70 K HN 0.513 nan 8.250 nan 0.000 0.424 71 V N 3.947 123.940 119.914 0.133 0.000 2.357 71 V HA 0.265 4.387 4.120 0.004 0.000 0.284 71 V C -0.547 175.599 176.094 0.085 0.000 1.018 71 V CA -0.680 61.704 62.300 0.140 0.000 0.841 71 V CB 1.207 33.131 31.823 0.169 0.000 0.991 71 V HN 0.820 nan 8.190 nan 0.000 0.437 72 E N 5.008 125.270 120.200 0.103 0.000 2.134 72 E HA 0.543 4.896 4.350 0.004 0.000 0.278 72 E C -1.073 175.552 176.600 0.041 0.000 0.959 72 E CA -0.515 55.924 56.400 0.064 0.000 0.783 72 E CB 1.169 30.929 29.700 0.100 0.000 1.095 72 E HN 0.644 nan 8.360 nan 0.000 0.399 73 I N 4.248 124.816 120.570 -0.003 0.000 2.330 73 I HA 0.152 4.324 4.170 0.004 0.000 0.289 73 I C -0.571 175.548 176.117 0.003 0.000 1.001 73 I CA -0.815 60.462 61.300 -0.039 0.000 1.193 73 I CB 1.360 39.285 38.000 -0.125 0.000 1.345 73 I HN 0.422 nan 8.210 nan 0.000 0.461 74 D N 5.307 125.727 120.400 0.033 0.000 2.600 74 D HA 0.008 4.651 4.640 0.004 0.000 0.226 74 D C 1.656 177.992 176.300 0.060 0.000 1.119 74 D CA 0.105 54.152 54.000 0.079 0.000 1.051 74 D CB 0.466 41.323 40.800 0.095 0.000 1.106 74 D HN 0.617 nan 8.370 nan 0.000 0.491 75 T N -1.870 112.722 114.554 0.062 0.000 2.904 75 T HA -0.159 4.194 4.350 0.004 0.000 0.267 75 T C 1.748 176.589 174.700 0.234 0.000 1.059 75 T CA 0.543 62.690 62.100 0.078 0.000 1.137 75 T CB 0.230 69.170 68.868 0.120 0.000 0.879 75 T HN 0.196 nan 8.240 nan 0.000 0.467 76 K N 1.200 121.739 120.400 0.232 0.000 2.032 76 K HA -0.107 4.216 4.320 0.004 0.000 0.209 76 K C 2.523 179.242 176.600 0.198 0.000 1.048 76 K CA 1.655 58.084 56.287 0.236 0.000 0.927 76 K CB -0.356 32.228 32.500 0.140 0.000 0.712 76 K HN 0.345 nan 8.250 nan 0.000 0.441 77 S N -0.043 115.741 115.700 0.139 0.000 2.382 77 S HA -0.163 4.309 4.470 0.004 0.000 0.228 77 S C 1.564 176.213 174.600 0.081 0.000 1.027 77 S CA 1.173 59.432 58.200 0.099 0.000 0.991 77 S CB -0.481 62.766 63.200 0.079 0.000 0.823 77 S HN 0.427 nan 8.310 nan 0.000 0.469 78 Y N 1.042 121.299 120.300 -0.072 0.000 2.097 78 Y HA -0.227 4.323 4.550 0.000 0.000 0.282 78 Y C 1.888 177.684 175.900 -0.173 0.000 1.152 78 Y CA 1.411 59.387 58.100 -0.206 0.000 1.136 78 Y CB -0.666 37.546 38.460 -0.413 0.000 0.975 78 Y HN 0.283 nan 8.280 nan 0.000 0.498 79 W N 0.799 122.109 121.300 0.017 0.000 2.358 79 W HA -0.142 4.522 4.660 0.008 0.000 0.303 79 W C 2.482 178.952 176.519 -0.081 0.000 1.208 79 W CA 1.279 58.587 57.345 -0.060 0.000 1.274 79 W CB -0.225 29.283 29.460 0.080 0.000 1.138 79 W HN -0.082 nan 8.180 nan 0.000 0.515 80 K N 0.184 120.690 120.400 0.177 0.000 2.032 80 K HA -0.187 4.135 4.320 0.004 0.000 0.209 80 K C 2.201 178.815 176.600 0.024 0.000 1.048 80 K CA 1.602 57.945 56.287 0.094 0.000 0.927 80 K CB -0.644 31.902 32.500 0.076 0.000 0.712 80 K HN 0.120 nan 8.250 nan 0.000 0.441 81 A N 0.897 123.696 122.820 -0.036 0.000 2.125 81 A HA -0.078 4.244 4.320 0.004 0.000 0.219 81 A C 1.752 179.279 177.584 -0.094 0.000 1.156 81 A CA 1.102 53.097 52.037 -0.070 0.000 0.671 81 A CB -0.339 18.603 19.000 -0.097 0.000 0.794 81 A HN 0.196 nan 8.150 nan 0.000 0.459 82 L N -1.403 119.753 121.223 -0.112 0.000 2.667 82 L HA 0.241 4.583 4.340 0.004 0.000 0.232 82 L C 1.467 178.349 176.870 0.021 0.000 1.138 82 L CA 0.377 55.174 54.840 -0.073 0.000 0.921 82 L CB -0.152 41.833 42.059 -0.123 0.000 1.180 82 L HN 0.515 nan 8.230 nan 0.000 0.487 83 G N 1.584 110.405 108.800 0.035 0.000 2.198 83 G HA2 -0.288 3.675 3.960 0.004 0.000 0.260 83 G HA3 -0.288 3.675 3.960 0.004 0.000 0.260 83 G C 0.004 174.948 174.900 0.074 0.000 1.025 83 G CA 0.124 45.254 45.100 0.049 0.000 0.769 83 G HN 0.345 nan 8.290 nan 0.000 0.507 84 I N 0.499 121.143 120.570 0.124 0.000 2.433 84 I HA 0.404 4.577 4.170 0.004 0.000 0.292 84 I C 0.594 176.772 176.117 0.103 0.000 1.001 84 I CA -0.764 60.605 61.300 0.115 0.000 1.119 84 I CB 2.065 40.168 38.000 0.171 0.000 1.289 84 I HN 0.111 nan 8.210 nan 0.000 0.438 85 S N 7.984 123.717 115.700 0.055 0.000 2.430 85 S HA 0.364 4.836 4.470 0.004 0.000 0.282 85 S C -2.150 172.456 174.600 0.010 0.000 1.186 85 S CA -1.034 57.202 58.200 0.060 0.000 1.060 85 S CB 0.146 63.396 63.200 0.083 0.000 0.966 85 S HN 0.369 nan 8.310 nan 0.000 0.501 86 P HA 0.325 nan 4.420 nan 0.000 0.285 86 P C 0.162 177.288 177.300 -0.290 0.000 1.280 86 P CA -0.733 62.263 63.100 -0.174 0.000 0.862 86 P CB 0.861 32.600 31.700 0.065 0.000 1.153 87 F N 0.610 120.142 119.950 -0.696 0.000 2.243 87 F HA 0.145 4.673 4.527 0.003 0.000 0.287 87 F C 0.852 176.365 175.800 -0.479 0.000 1.067 87 F CA 0.807 58.303 58.000 -0.840 0.000 1.304 87 F CB -0.699 37.520 39.000 -1.301 0.000 1.087 87 F HN 0.275 nan 8.300 nan 0.000 0.513 88 H N 0.718 119.676 119.070 -0.186 0.000 2.551 88 H HA 0.158 4.716 4.556 0.003 0.000 0.358 88 H C 1.238 176.444 175.328 -0.203 0.000 1.151 88 H CA 0.034 55.952 56.048 -0.217 0.000 1.374 88 H CB 0.616 30.421 29.762 0.071 0.000 1.473 88 H HN 0.081 nan 8.280 nan 0.000 0.574 89 E N 1.175 121.260 120.200 -0.193 0.000 2.107 89 E HA -0.052 4.300 4.350 0.004 0.000 0.191 89 E C -0.112 176.447 176.600 -0.067 0.000 0.982 89 E CA 1.152 57.438 56.400 -0.190 0.000 0.809 89 E CB 0.076 29.567 29.700 -0.348 0.000 0.756 89 E HN 0.802 nan 8.360 nan 0.000 0.459 90 H N -3.389 115.709 119.070 0.047 0.000 2.935 90 H HA 0.625 5.183 4.556 0.003 0.000 0.297 90 H C -1.275 173.976 175.328 -0.127 0.000 1.423 90 H CA -0.590 55.447 56.048 -0.020 0.000 1.161 90 H CB 0.661 30.409 29.762 -0.024 0.000 1.841 90 H HN 0.016 nan 8.280 nan 0.000 0.506 91 A N 0.465 123.191 122.820 -0.158 0.000 2.301 91 A HA 0.554 4.876 4.320 0.004 0.000 0.312 91 A C -0.503 177.010 177.584 -0.120 0.000 1.182 91 A CA -0.604 51.107 52.037 -0.543 0.000 0.826 91 A CB 0.532 18.954 19.000 -0.963 0.000 1.134 91 A HN 0.643 nan 8.150 nan 0.000 0.501 92 E N 1.131 121.335 120.200 0.005 0.000 2.199 92 E HA 0.511 4.864 4.350 0.004 0.000 0.265 92 E C -1.548 175.118 176.600 0.109 0.000 0.882 92 E CA -0.553 55.896 56.400 0.081 0.000 0.759 92 E CB 2.165 31.929 29.700 0.107 0.000 1.148 92 E HN 0.389 nan 8.360 nan 0.000 0.412 93 V N 3.963 123.939 119.914 0.104 0.000 2.376 93 V HA 0.316 4.439 4.120 0.004 0.000 0.287 93 V C -0.449 175.794 176.094 0.247 0.000 1.015 93 V CA -0.784 61.622 62.300 0.176 0.000 0.834 93 V CB 1.532 33.452 31.823 0.162 0.000 1.001 93 V HN 0.389 nan 8.190 nan 0.000 0.428 94 V N 6.730 126.794 119.914 0.250 0.000 2.448 94 V HA 0.749 4.872 4.120 0.004 0.000 0.295 94 V C -0.508 175.804 176.094 0.364 0.000 1.025 94 V CA -0.494 61.944 62.300 0.228 0.000 0.859 94 V CB 1.252 33.166 31.823 0.152 0.000 0.988 94 V HN 0.831 nan 8.190 nan 0.000 0.431 95 F N 1.202 121.247 119.950 0.158 0.000 2.713 95 F HA 0.746 5.276 4.527 0.004 0.000 0.311 95 F C -0.531 175.365 175.800 0.159 0.000 1.141 95 F CA -0.908 57.178 58.000 0.144 0.000 0.939 95 F CB 1.413 40.489 39.000 0.125 0.000 1.325 95 F HN 0.214 nan 8.300 nan 0.000 0.453 96 T N 2.210 116.885 114.554 0.203 0.000 2.767 96 T HA 0.686 5.038 4.350 0.004 0.000 0.288 96 T C -0.027 174.788 174.700 0.191 0.000 0.963 96 T CA -0.165 61.988 62.100 0.088 0.000 1.019 96 T CB 1.060 69.981 68.868 0.089 0.000 0.923 96 T HN 0.908 nan 8.240 nan 0.000 0.468 97 A N 3.849 126.680 122.820 0.018 0.000 2.362 97 A HA 0.567 4.889 4.320 0.004 0.000 0.276 97 A C 0.262 177.867 177.584 0.034 0.000 1.153 97 A CA -0.514 51.475 52.037 -0.080 0.000 0.813 97 A CB -0.035 18.583 19.000 -0.638 0.000 1.081 97 A HN 0.701 nan 8.150 nan 0.000 0.507 98 N N 1.602 120.424 118.700 0.203 0.000 2.399 98 N HA 0.264 5.007 4.740 0.004 0.000 0.284 98 N C -0.224 175.378 175.510 0.154 0.000 1.025 98 N CA -0.548 52.588 53.050 0.144 0.000 0.885 98 N CB 1.583 40.157 38.487 0.145 0.000 1.339 98 N HN 0.463 nan 8.380 nan 0.000 0.487 99 D N 0.990 121.443 120.400 0.088 0.000 2.218 99 D HA -0.081 4.562 4.640 0.004 0.000 0.204 99 D C 1.153 177.492 176.300 0.065 0.000 0.976 99 D CA 1.032 55.080 54.000 0.081 0.000 0.853 99 D CB 0.223 41.054 40.800 0.051 0.000 0.939 99 D HN 0.496 nan 8.370 nan 0.000 0.481 100 S N -0.065 115.669 115.700 0.057 0.000 2.370 100 S HA -0.041 4.431 4.470 0.004 0.000 0.226 100 S C 1.376 175.998 174.600 0.036 0.000 1.033 100 S CA 1.021 59.246 58.200 0.042 0.000 1.011 100 S CB -0.448 62.775 63.200 0.039 0.000 0.852 100 S HN 0.360 nan 8.310 nan 0.000 0.457 101 G N 1.913 110.743 108.800 0.050 0.000 2.634 101 G HA2 0.400 4.363 3.960 0.004 0.000 0.255 101 G HA3 0.400 4.363 3.960 0.004 0.000 0.255 101 G C -2.611 172.275 174.900 -0.023 0.000 1.205 101 G CA -1.128 43.981 45.100 0.016 0.000 0.884 101 G HN 0.139 nan 8.290 nan 0.000 0.549 102 P HA 0.083 nan 4.420 nan 0.000 0.272 102 P C 0.453 177.666 177.300 -0.144 0.000 1.239 102 P CA 0.040 63.078 63.100 -0.103 0.000 0.807 102 P CB 0.512 32.132 31.700 -0.133 0.000 0.951 103 R N -0.788 119.657 120.500 -0.091 0.000 2.254 103 R HA 0.172 4.514 4.340 0.004 0.000 0.193 103 R C 0.468 176.775 176.300 0.011 0.000 0.929 103 R CA 0.512 56.611 56.100 -0.001 0.000 1.038 103 R CB 0.045 30.374 30.300 0.049 0.000 1.009 103 R HN 0.353 nan 8.270 nan 0.000 0.512 104 R N 0.443 120.885 120.500 -0.095 0.000 2.295 104 R HA 0.295 4.638 4.340 0.004 0.000 0.324 104 R C -1.202 175.014 176.300 -0.139 0.000 0.968 104 R CA -0.510 55.572 56.100 -0.031 0.000 0.837 104 R CB 1.138 31.425 30.300 -0.021 0.000 1.133 104 R HN -0.016 nan 8.270 nan 0.000 0.450 105 Y N 0.889 121.193 120.300 0.006 0.000 2.331 105 Y HA 0.266 4.818 4.550 0.003 0.000 0.338 105 Y C 0.340 176.189 175.900 -0.085 0.000 0.976 105 Y CA -0.445 57.631 58.100 -0.040 0.000 1.137 105 Y CB 2.277 40.728 38.460 -0.015 0.000 1.172 105 Y HN 0.409 nan 8.280 nan 0.000 0.478 106 T N 5.471 120.042 114.554 0.028 0.000 2.791 106 T HA 0.443 4.795 4.350 0.004 0.000 0.288 106 T C -0.436 174.235 174.700 -0.048 0.000 0.999 106 T CA -0.549 61.543 62.100 -0.013 0.000 0.952 106 T CB 0.327 69.185 68.868 -0.016 0.000 0.938 106 T HN 0.272 nan 8.240 nan 0.000 0.444 107 I N 3.657 124.184 120.570 -0.070 0.000 2.297 107 I HA 0.477 4.649 4.170 0.004 0.000 0.291 107 I C 0.618 176.698 176.117 -0.062 0.000 1.033 107 I CA -0.763 60.485 61.300 -0.088 0.000 1.253 107 I CB 0.223 38.164 38.000 -0.098 0.000 1.396 107 I HN 0.621 nan 8.210 nan 0.000 0.476 108 A N 5.824 128.617 122.820 -0.045 0.000 2.312 108 A HA 0.906 5.229 4.320 0.004 0.000 0.326 108 A C -0.211 177.364 177.584 -0.016 0.000 1.172 108 A CA -0.447 51.569 52.037 -0.035 0.000 0.821 108 A CB 1.265 20.251 19.000 -0.023 0.000 1.166 108 A HN 0.807 nan 8.150 nan 0.000 0.493 109 A N 1.346 124.152 122.820 -0.023 0.000 2.422 109 A HA 0.666 4.988 4.320 0.004 0.000 0.302 109 A C -1.439 176.151 177.584 0.011 0.000 1.041 109 A CA -0.412 51.628 52.037 0.006 0.000 0.708 109 A CB 1.291 20.266 19.000 -0.040 0.000 1.257 109 A HN 1.573 nan 8.150 nan 0.000 0.414 110 L N 2.954 124.221 121.223 0.074 0.000 2.319 110 L HA 0.694 5.037 4.340 0.004 0.000 0.281 110 L C -1.311 175.662 176.870 0.170 0.000 1.005 110 L CA -0.286 54.609 54.840 0.091 0.000 0.828 110 L CB 0.987 43.100 42.059 0.091 0.000 1.227 110 L HN 0.607 nan 8.230 nan 0.000 0.415 111 L N 4.333 125.667 121.223 0.186 0.000 2.307 111 L HA 0.688 5.030 4.340 0.004 0.000 0.284 111 L C -0.002 177.214 176.870 0.577 0.000 1.023 111 L CA -0.358 54.703 54.840 0.368 0.000 0.810 111 L CB 1.645 43.869 42.059 0.276 0.000 1.231 111 L HN 0.604 nan 8.230 nan 0.000 0.423 112 S N 2.062 118.080 115.700 0.529 0.000 2.599 112 S HA 0.457 4.930 4.470 0.004 0.000 0.294 112 S C -2.012 172.618 174.600 0.051 0.000 1.094 112 S CA -1.030 57.351 58.200 0.302 0.000 0.931 112 S CB 2.389 65.694 63.200 0.175 0.000 1.093 112 S HN 0.369 nan 8.310 nan 0.000 0.488 113 P HA -0.049 nan 4.420 nan 0.000 0.216 113 P C 0.020 177.264 177.300 -0.093 0.000 1.150 113 P CA 1.344 64.044 63.100 -0.667 0.000 0.837 113 P CB 0.067 31.431 31.700 -0.559 0.000 0.786 114 Y N -1.988 118.278 120.300 -0.057 0.000 2.660 114 Y HA 0.474 5.025 4.550 0.002 0.000 0.254 114 Y C 0.616 176.578 175.900 0.104 0.000 1.176 114 Y CA -0.164 57.927 58.100 -0.014 0.000 1.195 114 Y CB 0.573 38.934 38.460 -0.165 0.000 1.190 114 Y HN -0.179 nan 8.280 nan 0.000 0.535 115 S N 0.087 115.989 115.700 0.337 0.000 2.547 115 S HA 0.672 5.144 4.470 0.004 0.000 0.270 115 S C -1.868 172.914 174.600 0.303 0.000 1.150 115 S CA -0.488 57.865 58.200 0.256 0.000 0.850 115 S CB 0.912 64.185 63.200 0.122 0.000 1.118 115 S HN 0.192 nan 8.310 nan 0.000 0.461 116 Y N 0.102 120.454 120.300 0.087 0.000 2.581 116 Y HA 0.807 5.360 4.550 0.005 0.000 0.337 116 Y C -0.773 175.141 175.900 0.024 0.000 1.108 116 Y CA -0.746 57.383 58.100 0.049 0.000 1.033 116 Y CB 0.922 39.383 38.460 0.002 0.000 1.318 116 Y HN 0.689 nan 8.280 nan 0.000 0.459 117 S N 1.126 116.941 115.700 0.192 0.000 2.568 117 S HA 0.841 5.314 4.470 0.004 0.000 0.293 117 S C -1.125 173.587 174.600 0.187 0.000 1.089 117 S CA -0.413 57.847 58.200 0.099 0.000 0.945 117 S CB 2.048 65.278 63.200 0.051 0.000 1.077 117 S HN 1.157 nan 8.310 nan 0.000 0.485 118 T N 1.154 115.790 114.554 0.137 0.000 2.912 118 T HA 0.703 5.055 4.350 0.004 0.000 0.299 118 T C -1.290 173.442 174.700 0.054 0.000 1.052 118 T CA -0.232 61.934 62.100 0.110 0.000 0.996 118 T CB 1.674 70.630 68.868 0.147 0.000 1.070 118 T HN 0.800 nan 8.240 nan 0.000 0.465 119 T N 2.848 117.416 114.554 0.023 0.000 2.893 119 T HA 0.757 5.110 4.350 0.004 0.000 0.293 119 T C -0.792 173.894 174.700 -0.024 0.000 1.027 119 T CA -0.629 61.473 62.100 0.004 0.000 0.988 119 T CB 1.582 70.452 68.868 0.003 0.000 1.043 119 T HN 0.861 nan 8.240 nan 0.000 0.461 120 A N 2.267 125.067 122.820 -0.033 0.000 2.271 120 A HA 0.695 5.018 4.320 0.004 0.000 0.317 120 A C -0.438 177.118 177.584 -0.046 0.000 1.245 120 A CA -0.576 51.425 52.037 -0.061 0.000 0.857 120 A CB 0.418 19.370 19.000 -0.080 0.000 1.175 120 A HN 0.674 nan 8.150 nan 0.000 0.512 121 V N 4.050 123.934 119.914 -0.051 0.000 2.311 121 V HA 0.342 4.465 4.120 0.004 0.000 0.275 121 V C -0.346 175.694 176.094 -0.090 0.000 1.022 121 V CA -0.418 61.849 62.300 -0.054 0.000 0.830 121 V CB 1.086 32.885 31.823 -0.040 0.000 1.012 121 V HN 0.589 nan 8.190 nan 0.000 0.452 122 V N 5.099 124.939 119.914 -0.123 0.000 2.378 122 V HA 0.712 4.835 4.120 0.004 0.000 0.288 122 V C 0.326 176.317 176.094 -0.172 0.000 1.016 122 V CA -0.161 61.998 62.300 -0.234 0.000 0.840 122 V CB 1.616 33.264 31.823 -0.292 0.000 0.994 122 V HN 1.016 nan 8.190 nan 0.000 0.431 123 T N 1.249 115.705 114.554 -0.164 0.000 2.838 123 T HA 0.550 4.903 4.350 0.004 0.000 0.292 123 T C -0.444 174.201 174.700 -0.092 0.000 1.113 123 T CA -0.884 61.154 62.100 -0.103 0.000 1.008 123 T CB 1.871 70.699 68.868 -0.067 0.000 1.259 123 T HN 0.450 nan 8.240 nan 0.000 0.520 124 N N 0.000 118.665 118.700 -0.058 0.000 1.763 124 N HA 0.000 4.743 4.740 0.004 0.000 0.220 124 N CA 0.000 53.027 53.050 -0.039 0.000 0.885 124 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667