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 3ipe_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 0.000 174.986 174.990 -0.006 0.000 1.270 10 C CA 0.000 59.022 59.018 0.007 0.000 1.963 10 C CB 0.000 27.766 27.740 0.043 0.000 2.134 11 P HA 0.119 nan 4.420 nan 0.000 0.240 11 P C -0.033 177.190 177.300 -0.129 0.000 1.190 11 P CA 0.476 63.587 63.100 0.018 0.000 0.781 11 P CB 0.705 32.479 31.700 0.123 0.000 0.931 12 L N 1.319 122.361 121.223 -0.301 0.000 2.476 12 L HA 0.469 4.800 4.340 -0.016 0.000 0.269 12 L C -0.844 175.873 176.870 -0.255 0.000 0.965 12 L CA -0.865 53.755 54.840 -0.366 0.000 0.845 12 L CB 1.554 43.172 42.059 -0.735 0.000 1.259 12 L HN -0.162 nan 8.230 nan 0.000 0.403 13 M N 4.296 123.765 119.600 -0.218 0.000 2.572 13 M HA 0.802 5.272 4.480 -0.016 0.000 0.299 13 M C -1.539 174.629 176.300 -0.220 0.000 1.205 13 M CA -0.977 54.150 55.300 -0.290 0.000 0.876 13 M CB 2.106 34.441 32.600 -0.442 0.000 1.728 13 M HN 0.196 nan 8.290 nan 0.000 0.458 14 V N 1.587 121.369 119.914 -0.220 0.000 2.604 14 V HA 0.617 4.727 4.120 -0.016 0.000 0.305 14 V C -0.674 175.332 176.094 -0.147 0.000 1.043 14 V CA -0.604 61.605 62.300 -0.151 0.000 0.888 14 V CB 2.130 33.881 31.823 -0.120 0.000 0.995 14 V HN 0.901 nan 8.190 nan 0.000 0.429 15 K N 3.063 123.395 120.400 -0.113 0.000 2.471 15 K HA 0.792 5.102 4.320 -0.016 0.000 0.252 15 K C -1.929 174.619 176.600 -0.086 0.000 0.938 15 K CA -0.463 55.769 56.287 -0.091 0.000 0.796 15 K CB 2.208 34.664 32.500 -0.072 0.000 1.161 15 K HN 0.489 nan 8.250 nan 0.000 0.425 16 V N 5.239 125.093 119.914 -0.101 0.000 2.531 16 V HA 0.467 4.577 4.120 -0.016 0.000 0.301 16 V C -0.894 175.126 176.094 -0.123 0.000 1.034 16 V CA -0.965 61.258 62.300 -0.129 0.000 0.865 16 V CB 1.363 33.066 31.823 -0.200 0.000 0.995 16 V HN 0.630 nan 8.190 nan 0.000 0.424 17 L N 3.382 124.554 121.223 -0.086 0.000 2.330 17 L HA 0.667 4.998 4.340 -0.016 0.000 0.271 17 L C -0.190 176.661 176.870 -0.031 0.000 1.013 17 L CA -0.181 54.633 54.840 -0.045 0.000 0.816 17 L CB 1.623 43.684 42.059 0.003 0.000 1.287 17 L HN 0.619 nan 8.230 nan 0.000 0.435 18 D N 0.731 121.144 120.400 0.022 0.000 2.414 18 D HA 0.451 5.081 4.640 -0.016 0.000 0.232 18 D C 0.258 176.679 176.300 0.200 0.000 1.070 18 D CA -0.356 53.723 54.000 0.132 0.000 0.839 18 D CB 2.117 43.003 40.800 0.144 0.000 1.079 18 D HN 0.596 nan 8.370 nan 0.000 0.521 19 A N 3.249 126.228 122.820 0.265 0.000 2.169 19 A HA 0.057 4.368 4.320 -0.016 0.000 0.212 19 A C 1.808 179.513 177.584 0.202 0.000 1.153 19 A CA 0.428 52.586 52.037 0.201 0.000 0.756 19 A CB 0.169 19.279 19.000 0.184 0.000 0.813 19 A HN 0.473 nan 8.150 nan 0.000 0.471 20 V N -0.372 119.719 119.914 0.295 0.000 2.500 20 V HA -0.070 4.040 4.120 -0.016 0.000 0.243 20 V C 2.341 178.549 176.094 0.189 0.000 1.039 20 V CA 1.532 63.974 62.300 0.237 0.000 1.053 20 V CB -0.512 31.506 31.823 0.325 0.000 0.695 20 V HN 0.508 nan 8.190 nan 0.000 0.463 21 R N 0.113 120.738 120.500 0.209 0.000 2.290 21 R HA 0.259 4.589 4.340 -0.016 0.000 0.197 21 R C 1.380 177.744 176.300 0.107 0.000 0.913 21 R CA 0.672 56.859 56.100 0.145 0.000 1.040 21 R CB 0.265 30.654 30.300 0.149 0.000 0.992 21 R HN 0.528 nan 8.270 nan 0.000 0.500 22 G N 2.390 111.256 108.800 0.110 0.000 2.324 22 G HA2 -0.276 3.675 3.960 -0.016 0.000 0.292 22 G HA3 -0.276 3.675 3.960 -0.016 0.000 0.292 22 G C -0.153 174.785 174.900 0.064 0.000 1.079 22 G CA 0.595 45.742 45.100 0.079 0.000 1.026 22 G HN 0.461 nan 8.290 nan 0.000 0.506 23 S N -1.585 114.156 115.700 0.068 0.000 2.607 23 S HA 0.870 5.331 4.470 -0.016 0.000 0.273 23 S C -3.109 171.510 174.600 0.032 0.000 1.148 23 S CA -1.471 56.759 58.200 0.050 0.000 0.833 23 S CB 2.941 66.178 63.200 0.062 0.000 1.130 23 S HN 0.100 nan 8.310 nan 0.000 0.470 24 P HA 0.298 nan 4.420 nan 0.000 0.267 24 P C -0.905 176.376 177.300 -0.033 0.000 1.200 24 P CA 0.001 63.091 63.100 -0.017 0.000 0.772 24 P CB 0.192 31.885 31.700 -0.011 0.000 0.855 25 A N 4.252 126.995 122.820 -0.129 0.000 2.316 25 A HA 0.412 4.722 4.320 -0.016 0.000 0.311 25 A C 0.080 177.552 177.584 -0.186 0.000 1.339 25 A CA -0.472 51.391 52.037 -0.292 0.000 0.960 25 A CB -0.776 17.813 19.000 -0.684 0.000 1.152 25 A HN 0.451 nan 8.150 nan 0.000 0.547 26 I N 2.024 122.596 120.570 0.003 0.000 2.428 26 I HA 0.229 4.389 4.170 -0.016 0.000 0.296 26 I C 0.806 176.954 176.117 0.053 0.000 0.985 26 I CA -0.383 60.929 61.300 0.020 0.000 1.260 26 I CB 1.066 39.090 38.000 0.040 0.000 1.389 26 I HN 0.800 nan 8.210 nan 0.000 0.484 27 N N 3.136 121.839 118.700 0.005 0.000 2.754 27 N HA -0.148 4.582 4.740 -0.016 0.000 0.248 27 N C -1.061 174.460 175.510 0.018 0.000 1.093 27 N CA 0.327 53.383 53.050 0.011 0.000 0.699 27 N CB -0.761 37.742 38.487 0.028 0.000 1.016 27 N HN 0.319 nan 8.380 nan 0.000 0.552 28 V N 0.439 120.327 119.914 -0.044 0.000 2.465 28 V HA 0.696 4.806 4.120 -0.016 0.000 0.279 28 V C 1.087 177.140 176.094 -0.069 0.000 1.045 28 V CA -0.410 61.846 62.300 -0.074 0.000 0.938 28 V CB 1.266 32.953 31.823 -0.226 0.000 0.986 28 V HN 0.426 nan 8.190 nan 0.000 0.467 29 A N 5.200 128.000 122.820 -0.032 0.000 2.401 29 A HA 0.634 4.944 4.320 -0.016 0.000 0.259 29 A C -0.382 177.167 177.584 -0.059 0.000 1.103 29 A CA -0.194 51.811 52.037 -0.053 0.000 0.789 29 A CB 0.440 19.462 19.000 0.037 0.000 1.035 29 A HN 0.724 nan 8.150 nan 0.000 0.491 30 V N 4.495 124.306 119.914 -0.173 0.000 2.577 30 V HA 0.396 4.507 4.120 -0.016 0.000 0.303 30 V C -0.601 175.310 176.094 -0.305 0.000 1.042 30 V CA -0.577 61.640 62.300 -0.139 0.000 0.872 30 V CB 1.625 33.372 31.823 -0.128 0.000 0.998 30 V HN 0.962 nan 8.190 nan 0.000 0.423 31 H N 2.898 121.896 119.070 -0.121 0.000 2.529 31 H HA 0.637 5.183 4.556 -0.016 0.000 0.348 31 H C -1.148 173.992 175.328 -0.313 0.000 1.079 31 H CA -0.519 55.375 56.048 -0.257 0.000 1.198 31 H CB 2.578 32.181 29.762 -0.265 0.000 1.521 31 H HN 0.416 nan 8.280 nan 0.000 0.514 32 V N 4.477 124.220 119.914 -0.284 0.000 2.513 32 V HA 0.379 4.489 4.120 -0.016 0.000 0.299 32 V C -0.517 175.402 176.094 -0.292 0.000 1.035 32 V CA -0.620 61.616 62.300 -0.107 0.000 0.889 32 V CB 1.136 33.059 31.823 0.166 0.000 0.988 32 V HN 0.491 nan 8.190 nan 0.000 0.440 33 F N 2.546 122.575 119.950 0.132 0.000 2.577 33 F HA 0.729 5.246 4.527 -0.016 0.000 0.318 33 F C 0.120 175.993 175.800 0.121 0.000 1.065 33 F CA -0.783 57.309 58.000 0.153 0.000 0.929 33 F CB 2.044 41.056 39.000 0.019 0.000 1.237 33 F HN 0.298 nan 8.300 nan 0.000 0.468 34 R N 1.803 122.473 120.500 0.283 0.000 2.599 34 R HA 0.363 4.694 4.340 -0.016 0.000 0.295 34 R C -0.959 175.369 176.300 0.046 0.000 0.963 34 R CA -0.956 55.067 56.100 -0.128 0.000 0.883 34 R CB 1.788 31.750 30.300 -0.562 0.000 1.171 34 R HN 0.735 nan 8.270 nan 0.000 0.450 35 K N 2.845 123.146 120.400 -0.165 0.000 2.379 35 K HA 0.243 4.553 4.320 -0.016 0.000 0.284 35 K C -0.438 175.988 176.600 -0.289 0.000 1.044 35 K CA -0.026 56.004 56.287 -0.429 0.000 0.974 35 K CB 1.087 33.185 32.500 -0.670 0.000 0.962 35 K HN 0.664 nan 8.250 nan 0.000 0.474 36 A N 3.697 126.380 122.820 -0.230 0.000 3.204 36 A HA 0.519 4.829 4.320 -0.016 0.000 0.197 36 A C 1.050 178.543 177.584 -0.152 0.000 1.915 36 A CA 0.532 52.484 52.037 -0.142 0.000 0.878 36 A CB -0.432 18.520 19.000 -0.079 0.000 1.868 36 A HN 0.849 nan 8.150 nan 0.000 0.685 37 A N -0.591 122.165 122.820 -0.107 0.000 1.887 37 A HA 0.055 4.366 4.320 -0.016 0.000 0.212 37 A C 1.259 178.780 177.584 -0.105 0.000 1.198 37 A CA 1.496 53.475 52.037 -0.098 0.000 0.628 37 A CB -0.529 18.431 19.000 -0.066 0.000 0.847 37 A HN 0.758 nan 8.150 nan 0.000 0.449 38 D N -0.600 119.742 120.400 -0.097 0.000 2.400 38 D HA 0.014 4.644 4.640 -0.016 0.000 0.243 38 D C -0.012 176.207 176.300 -0.135 0.000 1.184 38 D CA 0.724 54.667 54.000 -0.096 0.000 0.853 38 D CB -0.549 40.210 40.800 -0.068 0.000 0.944 38 D HN 0.395 nan 8.370 nan 0.000 0.501 39 D N -0.976 119.309 120.400 -0.191 0.000 2.837 39 D HA -0.168 4.462 4.640 -0.016 0.000 0.230 39 D C -1.004 175.099 176.300 -0.329 0.000 1.152 39 D CA 1.041 54.873 54.000 -0.279 0.000 0.736 39 D CB -1.350 39.317 40.800 -0.221 0.000 1.084 39 D HN 0.195 nan 8.370 nan 0.000 0.429 40 T N 0.260 114.656 114.554 -0.263 0.000 2.829 40 T HA 0.377 4.717 4.350 -0.016 0.000 0.282 40 T C -0.101 174.471 174.700 -0.214 0.000 0.990 40 T CA -0.387 61.592 62.100 -0.201 0.000 1.028 40 T CB 0.571 69.395 68.868 -0.072 0.000 0.951 40 T HN 0.165 nan 8.240 nan 0.000 0.460 41 W N 3.336 124.591 121.300 -0.075 0.000 2.565 41 W HA 0.161 4.811 4.660 -0.017 0.000 0.325 41 W C 0.657 177.219 176.519 0.070 0.000 1.408 41 W CA -0.643 56.666 57.345 -0.061 0.000 1.350 41 W CB 0.326 29.628 29.460 -0.263 0.000 1.426 41 W HN 0.379 nan 8.180 nan 0.000 0.538 42 E N 5.275 125.719 120.200 0.407 0.000 2.156 42 E HA 0.256 4.597 4.350 -0.016 0.000 0.279 42 E C -2.167 174.713 176.600 0.467 0.000 0.965 42 E CA -2.421 54.186 56.400 0.345 0.000 0.789 42 E CB 0.940 30.759 29.700 0.199 0.000 1.098 42 E HN 0.002 nan 8.360 nan 0.000 0.397 43 P HA -0.062 nan 4.420 nan 0.000 0.264 43 P C -0.236 177.166 177.300 0.169 0.000 1.183 43 P CA 0.455 63.646 63.100 0.150 0.000 0.763 43 P CB 0.269 32.027 31.700 0.097 0.000 0.807 44 F N 3.197 123.092 119.950 -0.091 0.000 2.531 44 F HA 0.590 5.107 4.527 -0.016 0.000 0.273 44 F C -0.029 175.745 175.800 -0.044 0.000 0.960 44 F CA 0.578 58.578 58.000 -0.000 0.000 1.207 44 F CB 0.358 39.422 39.000 0.106 0.000 1.012 44 F HN 0.386 nan 8.300 nan 0.000 0.738 45 A N -0.194 122.547 122.820 -0.132 0.000 2.608 45 A HA 0.688 4.998 4.320 -0.016 0.000 0.292 45 A C -1.094 176.370 177.584 -0.200 0.000 1.066 45 A CA 0.101 52.000 52.037 -0.231 0.000 0.676 45 A CB 0.704 19.541 19.000 -0.272 0.000 1.277 45 A HN 0.627 nan 8.150 nan 0.000 0.413 46 S N -0.807 114.759 115.700 -0.224 0.000 2.611 46 S HA 0.975 5.436 4.470 -0.016 0.000 0.268 46 S C -0.199 174.249 174.600 -0.252 0.000 1.156 46 S CA 0.055 58.072 58.200 -0.306 0.000 0.817 46 S CB 1.026 63.941 63.200 -0.474 0.000 1.122 46 S HN 2.719 nan 8.310 nan 0.000 0.466 47 G N 0.213 108.845 108.800 -0.281 0.000 2.340 47 G HA2 0.543 4.493 3.960 -0.016 0.000 0.299 47 G HA3 0.543 4.493 3.960 -0.016 0.000 0.299 47 G C -2.390 172.404 174.900 -0.177 0.000 1.291 47 G CA -0.859 44.126 45.100 -0.191 0.000 0.841 47 G HN 0.635 nan 8.290 nan 0.000 0.500 48 K N 0.923 121.253 120.400 -0.117 0.000 2.371 48 K HA 0.582 4.893 4.320 -0.016 0.000 0.251 48 K C 0.077 176.633 176.600 -0.072 0.000 0.934 48 K CA -0.525 55.708 56.287 -0.090 0.000 0.798 48 K CB 1.863 34.325 32.500 -0.063 0.000 1.204 48 K HN 0.910 nan 8.250 nan 0.000 0.427 49 T N -0.988 113.521 114.554 -0.075 0.000 2.926 49 T HA 0.098 4.438 4.350 -0.016 0.000 0.307 49 T C 0.936 175.613 174.700 -0.039 0.000 1.059 49 T CA -0.512 61.550 62.100 -0.064 0.000 1.122 49 T CB 0.561 69.374 68.868 -0.092 0.000 0.972 49 T HN 0.553 nan 8.240 nan 0.000 0.545 50 S N 1.238 116.925 115.700 -0.021 0.000 2.640 50 S HA 0.178 4.639 4.470 -0.016 0.000 0.262 50 S C 1.158 175.751 174.600 -0.011 0.000 1.232 50 S CA -0.601 57.592 58.200 -0.012 0.000 0.988 50 S CB 0.368 63.569 63.200 0.001 0.000 1.034 50 S HN 0.866 nan 8.310 nan 0.000 0.569 51 E N 0.106 120.301 120.200 -0.008 0.000 2.333 51 E HA -0.123 4.217 4.350 -0.016 0.000 0.198 51 E C 1.504 178.103 176.600 -0.003 0.000 1.007 51 E CA 1.162 57.560 56.400 -0.004 0.000 0.845 51 E CB -0.202 29.495 29.700 -0.004 0.000 0.766 51 E HN 0.766 nan 8.360 nan 0.000 0.507 52 S N -1.618 114.081 115.700 -0.002 0.000 2.575 52 S HA 0.211 4.671 4.470 -0.016 0.000 0.215 52 S C 1.334 175.931 174.600 -0.004 0.000 0.966 52 S CA 0.322 58.524 58.200 0.002 0.000 0.911 52 S CB 0.706 63.913 63.200 0.011 0.000 0.780 52 S HN 0.333 nan 8.310 nan 0.000 0.514 53 G N 0.582 109.370 108.800 -0.019 0.000 2.148 53 G HA2 -0.231 3.719 3.960 -0.016 0.000 0.254 53 G HA3 -0.231 3.719 3.960 -0.016 0.000 0.254 53 G C -0.301 174.571 174.900 -0.047 0.000 0.981 53 G CA 0.260 45.331 45.100 -0.049 0.000 0.670 53 G HN 0.622 nan 8.290 nan 0.000 0.528 54 E N -1.054 119.141 120.200 -0.008 0.000 2.221 54 E HA 0.732 5.072 4.350 -0.016 0.000 0.268 54 E C -0.893 175.718 176.600 0.019 0.000 0.933 54 E CA -1.090 55.313 56.400 0.006 0.000 0.809 54 E CB 2.261 32.033 29.700 0.120 0.000 1.190 54 E HN 0.216 nan 8.360 nan 0.000 0.406 55 L N 2.521 123.708 121.223 -0.060 0.000 2.446 55 L HA 0.326 4.656 4.340 -0.016 0.000 0.268 55 L C -1.367 175.419 176.870 -0.140 0.000 0.975 55 L CA -0.204 54.606 54.840 -0.051 0.000 0.848 55 L CB 0.924 42.927 42.059 -0.093 0.000 1.225 55 L HN 0.593 nan 8.230 nan 0.000 0.410 56 H N 2.956 121.980 119.070 -0.076 0.000 2.676 56 H HA 0.555 5.102 4.556 -0.016 0.000 0.352 56 H C 0.575 175.854 175.328 -0.082 0.000 1.193 56 H CA -0.228 55.775 56.048 -0.074 0.000 1.243 56 H CB 2.028 31.754 29.762 -0.060 0.000 1.751 56 H HN 0.795 nan 8.280 nan 0.000 0.567 57 G N 0.870 109.699 108.800 0.048 0.000 2.176 57 G HA2 -0.265 3.686 3.960 -0.016 0.000 0.252 57 G HA3 -0.265 3.686 3.960 -0.016 0.000 0.252 57 G C 0.937 175.796 174.900 -0.069 0.000 1.024 57 G CA 0.607 45.699 45.100 -0.013 0.000 0.755 57 G HN 0.509 nan 8.290 nan 0.000 0.507 58 L N -1.179 119.984 121.223 -0.100 0.000 2.109 58 L HA 0.224 4.554 4.340 -0.016 0.000 0.207 58 L C 1.715 178.484 176.870 -0.169 0.000 1.086 58 L CA 1.893 56.652 54.840 -0.135 0.000 0.760 58 L CB 0.047 42.028 42.059 -0.130 0.000 0.910 58 L HN 0.482 nan 8.230 nan 0.000 0.437 59 T N -2.335 112.137 114.554 -0.137 0.000 2.665 59 T HA 0.400 4.740 4.350 -0.016 0.000 0.303 59 T C -0.963 173.712 174.700 -0.041 0.000 1.334 59 T CA -0.200 61.836 62.100 -0.107 0.000 1.011 59 T CB 1.585 70.457 68.868 0.007 0.000 1.573 59 T HN 0.128 nan 8.240 nan 0.000 0.492 60 T N -0.764 113.810 114.554 0.034 0.000 2.930 60 T HA 0.553 4.893 4.350 -0.016 0.000 0.290 60 T C 0.910 175.692 174.700 0.137 0.000 1.052 60 T CA -0.678 61.457 62.100 0.059 0.000 1.017 60 T CB 1.681 70.578 68.868 0.048 0.000 1.137 60 T HN 0.637 nan 8.240 nan 0.000 0.511 61 E N 0.231 120.505 120.200 0.125 0.000 2.118 61 E HA -0.222 4.118 4.350 -0.016 0.000 0.195 61 E C 1.832 178.533 176.600 0.169 0.000 0.992 61 E CA 1.444 57.943 56.400 0.166 0.000 0.804 61 E CB 0.016 29.788 29.700 0.120 0.000 0.741 61 E HN 0.873 nan 8.360 nan 0.000 0.458 62 E N 0.716 120.993 120.200 0.128 0.000 2.077 62 E HA -0.250 4.091 4.350 -0.016 0.000 0.193 62 E C 1.921 178.613 176.600 0.154 0.000 0.989 62 E CA 1.271 57.740 56.400 0.115 0.000 0.800 62 E CB 0.118 29.867 29.700 0.082 0.000 0.746 62 E HN 0.007 nan 8.360 nan 0.000 0.452 63 E N -0.409 119.912 120.200 0.202 0.000 2.318 63 E HA -0.051 4.289 4.350 -0.016 0.000 0.193 63 E C -0.026 176.841 176.600 0.445 0.000 0.998 63 E CA 0.119 56.688 56.400 0.283 0.000 0.859 63 E CB -0.096 29.753 29.700 0.248 0.000 0.812 63 E HN 0.164 nan 8.360 nan 0.000 0.492 64 F N 2.574 122.658 119.950 0.224 0.000 2.626 64 F HA 0.218 4.735 4.527 -0.017 0.000 0.353 64 F C 0.012 175.874 175.800 0.103 0.000 1.230 64 F CA -1.236 56.863 58.000 0.165 0.000 1.298 64 F CB -0.416 38.620 39.000 0.059 0.000 1.670 64 F HN -0.199 nan 8.300 nan 0.000 0.633 65 V N 0.351 120.272 119.914 0.012 0.000 3.170 65 V HA 0.390 4.500 4.120 -0.016 0.000 0.309 65 V C 0.449 176.444 176.094 -0.165 0.000 1.071 65 V CA -1.155 61.109 62.300 -0.061 0.000 1.063 65 V CB 0.654 32.485 31.823 0.013 0.000 1.123 65 V HN 0.420 nan 8.190 nan 0.000 0.464 66 E N 0.828 120.959 120.200 -0.115 0.000 2.481 66 E HA 0.455 4.795 4.350 -0.016 0.000 0.263 66 E C 0.338 176.880 176.600 -0.097 0.000 0.992 66 E CA 1.038 57.380 56.400 -0.097 0.000 0.938 66 E CB 0.473 30.143 29.700 -0.050 0.000 0.933 66 E HN 1.199 nan 8.360 nan 0.000 0.453 67 G N 1.545 110.286 108.800 -0.097 0.000 2.315 67 G HA2 0.246 4.196 3.960 -0.016 0.000 0.294 67 G HA3 0.246 4.196 3.960 -0.016 0.000 0.294 67 G C -1.407 173.336 174.900 -0.262 0.000 1.300 67 G CA -1.046 43.908 45.100 -0.244 0.000 0.843 67 G HN 0.384 nan 8.290 nan 0.000 0.527 68 I N 0.689 121.027 120.570 -0.386 0.000 2.354 68 I HA 0.494 4.654 4.170 -0.016 0.000 0.292 68 I C -0.922 174.956 176.117 -0.398 0.000 0.989 68 I CA -0.639 60.505 61.300 -0.259 0.000 1.188 68 I CB 1.431 39.353 38.000 -0.129 0.000 1.342 68 I HN 0.405 nan 8.210 nan 0.000 0.457 69 Y N 4.597 124.673 120.300 -0.373 0.000 2.524 69 Y HA 0.506 5.046 4.550 -0.017 0.000 0.344 69 Y C -0.113 175.557 175.900 -0.383 0.000 1.012 69 Y CA -0.890 56.957 58.100 -0.422 0.000 1.068 69 Y CB 2.034 39.995 38.460 -0.831 0.000 1.249 69 Y HN 0.389 nan 8.280 nan 0.000 0.468 70 K N 1.549 121.855 120.400 -0.157 0.000 2.426 70 K HA 0.725 5.035 4.320 -0.016 0.000 0.254 70 K C -2.113 174.512 176.600 0.042 0.000 0.936 70 K CA -0.592 55.538 56.287 -0.261 0.000 0.801 70 K CB 1.370 33.280 32.500 -0.983 0.000 1.139 70 K HN 0.510 nan 8.250 nan 0.000 0.424 71 V N 4.135 124.122 119.914 0.122 0.000 2.347 71 V HA 0.259 4.370 4.120 -0.016 0.000 0.280 71 V C -0.374 175.763 176.094 0.070 0.000 1.021 71 V CA -0.658 61.719 62.300 0.129 0.000 0.847 71 V CB 1.196 33.115 31.823 0.161 0.000 0.990 71 V HN 0.822 nan 8.190 nan 0.000 0.444 72 E N 5.647 125.896 120.200 0.082 0.000 2.134 72 E HA 0.531 4.871 4.350 -0.016 0.000 0.278 72 E C -1.266 175.347 176.600 0.021 0.000 0.959 72 E CA -0.578 55.833 56.400 0.018 0.000 0.783 72 E CB 1.254 30.953 29.700 -0.002 0.000 1.095 72 E HN 0.655 nan 8.360 nan 0.000 0.399 73 I N 3.966 124.527 120.570 -0.015 0.000 2.362 73 I HA 0.162 4.322 4.170 -0.016 0.000 0.289 73 I C -0.555 175.565 176.117 0.005 0.000 0.994 73 I CA -0.861 60.417 61.300 -0.037 0.000 1.158 73 I CB 1.566 39.498 38.000 -0.113 0.000 1.315 73 I HN 0.395 nan 8.210 nan 0.000 0.451 74 D N 5.277 125.696 120.400 0.032 0.000 2.558 74 D HA 0.043 4.674 4.640 -0.016 0.000 0.221 74 D C 1.565 177.906 176.300 0.069 0.000 1.143 74 D CA 0.069 54.119 54.000 0.083 0.000 1.010 74 D CB 0.704 41.565 40.800 0.101 0.000 1.068 74 D HN 0.633 nan 8.370 nan 0.000 0.511 75 T N -1.541 113.061 114.554 0.080 0.000 2.857 75 T HA -0.165 4.175 4.350 -0.016 0.000 0.266 75 T C 1.767 176.607 174.700 0.234 0.000 1.048 75 T CA 0.595 62.754 62.100 0.098 0.000 1.139 75 T CB 0.227 69.194 68.868 0.164 0.000 0.874 75 T HN 0.195 nan 8.240 nan 0.000 0.455 76 K N 1.102 121.646 120.400 0.240 0.000 2.057 76 K HA -0.070 4.240 4.320 -0.016 0.000 0.207 76 K C 2.527 179.249 176.600 0.203 0.000 1.049 76 K CA 1.510 57.949 56.287 0.254 0.000 0.931 76 K CB -0.341 32.250 32.500 0.151 0.000 0.714 76 K HN 0.314 nan 8.250 nan 0.000 0.440 77 S N -0.106 115.678 115.700 0.141 0.000 2.383 77 S HA -0.147 4.313 4.470 -0.016 0.000 0.227 77 S C 1.510 176.153 174.600 0.072 0.000 1.026 77 S CA 1.043 59.302 58.200 0.098 0.000 0.981 77 S CB -0.428 62.821 63.200 0.081 0.000 0.818 77 S HN 0.423 nan 8.310 nan 0.000 0.472 78 Y N 0.982 121.229 120.300 -0.088 0.000 2.097 78 Y HA -0.216 4.323 4.550 -0.017 0.000 0.282 78 Y C 1.840 177.609 175.900 -0.217 0.000 1.152 78 Y CA 1.472 59.430 58.100 -0.235 0.000 1.136 78 Y CB -0.611 37.584 38.460 -0.442 0.000 0.975 78 Y HN 0.292 nan 8.280 nan 0.000 0.498 79 W N 0.681 122.021 121.300 0.067 0.000 2.363 79 W HA -0.125 4.528 4.660 -0.012 0.000 0.296 79 W C 2.408 178.900 176.519 -0.045 0.000 1.212 79 W CA 1.252 58.592 57.345 -0.009 0.000 1.260 79 W CB -0.215 29.314 29.460 0.115 0.000 1.131 79 W HN -0.077 nan 8.180 nan 0.000 0.530 80 K N 0.206 120.717 120.400 0.185 0.000 2.097 80 K HA -0.147 4.163 4.320 -0.016 0.000 0.206 80 K C 2.241 178.859 176.600 0.030 0.000 1.049 80 K CA 1.463 57.812 56.287 0.103 0.000 0.933 80 K CB -0.536 32.015 32.500 0.085 0.000 0.717 80 K HN 0.117 nan 8.250 nan 0.000 0.442 81 A N 0.894 123.689 122.820 -0.041 0.000 2.019 81 A HA -0.090 4.221 4.320 -0.016 0.000 0.219 81 A C 1.846 179.371 177.584 -0.099 0.000 1.164 81 A CA 1.158 53.144 52.037 -0.084 0.000 0.644 81 A CB -0.363 18.555 19.000 -0.136 0.000 0.805 81 A HN 0.190 nan 8.150 nan 0.000 0.449 82 L N -1.318 119.837 121.223 -0.113 0.000 2.592 82 L HA 0.211 4.541 4.340 -0.016 0.000 0.227 82 L C 1.538 178.432 176.870 0.039 0.000 1.127 82 L CA 0.440 55.247 54.840 -0.055 0.000 0.884 82 L CB -0.134 41.889 42.059 -0.060 0.000 1.065 82 L HN 0.544 nan 8.230 nan 0.000 0.457 83 G N 1.395 110.227 108.800 0.052 0.000 2.176 83 G HA2 -0.285 3.666 3.960 -0.016 0.000 0.252 83 G HA3 -0.285 3.666 3.960 -0.016 0.000 0.252 83 G C 0.011 174.965 174.900 0.091 0.000 1.024 83 G CA 0.027 45.165 45.100 0.064 0.000 0.755 83 G HN 0.328 nan 8.290 nan 0.000 0.507 84 I N 0.679 121.338 120.570 0.147 0.000 2.406 84 I HA 0.396 4.556 4.170 -0.016 0.000 0.290 84 I C 0.595 176.795 176.117 0.138 0.000 0.999 84 I CA -0.753 60.629 61.300 0.137 0.000 1.124 84 I CB 2.036 40.142 38.000 0.177 0.000 1.289 84 I HN 0.105 nan 8.210 nan 0.000 0.441 85 S N 7.958 123.717 115.700 0.098 0.000 2.465 85 S HA 0.377 4.837 4.470 -0.016 0.000 0.280 85 S C -2.206 172.478 174.600 0.139 0.000 1.232 85 S CA -0.885 57.388 58.200 0.122 0.000 1.066 85 S CB 0.217 63.493 63.200 0.126 0.000 0.929 85 S HN 0.397 nan 8.310 nan 0.000 0.494 86 P HA 0.378 nan 4.420 nan 0.000 0.290 86 P C 0.083 177.234 177.300 -0.249 0.000 1.302 86 P CA -0.741 62.317 63.100 -0.070 0.000 0.893 86 P CB 0.979 32.727 31.700 0.081 0.000 1.272 87 F N 0.243 119.734 119.950 -0.766 0.000 2.243 87 F HA 0.176 4.702 4.527 -0.002 0.000 0.287 87 F C 0.843 176.340 175.800 -0.506 0.000 1.067 87 F CA 0.861 58.299 58.000 -0.937 0.000 1.304 87 F CB -0.691 37.426 39.000 -1.471 0.000 1.087 87 F HN 0.257 nan 8.300 nan 0.000 0.513 88 H N 0.807 119.773 119.070 -0.173 0.000 2.562 88 H HA 0.159 4.703 4.556 -0.019 0.000 0.352 88 H C 1.240 176.471 175.328 -0.160 0.000 1.125 88 H CA 0.024 55.961 56.048 -0.185 0.000 1.379 88 H CB 0.665 30.496 29.762 0.115 0.000 1.464 88 H HN 0.089 nan 8.280 nan 0.000 0.563 89 E N 1.505 121.624 120.200 -0.135 0.000 2.072 89 E HA -0.076 4.265 4.350 -0.016 0.000 0.190 89 E C 0.377 176.981 176.600 0.008 0.000 0.982 89 E CA 1.233 57.566 56.400 -0.111 0.000 0.803 89 E CB 0.119 29.680 29.700 -0.230 0.000 0.755 89 E HN 0.763 nan 8.360 nan 0.000 0.453 90 H N -3.035 116.066 119.070 0.051 0.000 2.967 90 H HA 0.655 5.202 4.556 -0.014 0.000 0.318 90 H C -1.252 174.001 175.328 -0.125 0.000 1.375 90 H CA -0.842 55.195 56.048 -0.018 0.000 1.132 90 H CB 0.934 30.680 29.762 -0.026 0.000 1.848 90 H HN -0.028 nan 8.280 nan 0.000 0.524 91 A N 1.032 123.761 122.820 -0.151 0.000 2.301 91 A HA 0.444 4.755 4.320 -0.016 0.000 0.312 91 A C -0.334 177.194 177.584 -0.093 0.000 1.182 91 A CA -0.634 51.088 52.037 -0.525 0.000 0.826 91 A CB 0.647 18.966 19.000 -1.135 0.000 1.134 91 A HN 0.639 nan 8.150 nan 0.000 0.501 92 E N 1.214 121.432 120.200 0.030 0.000 2.199 92 E HA 0.497 4.838 4.350 -0.016 0.000 0.265 92 E C -1.463 175.198 176.600 0.101 0.000 0.882 92 E CA -0.632 55.819 56.400 0.084 0.000 0.759 92 E CB 2.252 32.022 29.700 0.116 0.000 1.148 92 E HN 0.361 nan 8.360 nan 0.000 0.412 93 V N 3.783 123.759 119.914 0.103 0.000 2.376 93 V HA 0.297 4.408 4.120 -0.016 0.000 0.287 93 V C -0.443 175.807 176.094 0.260 0.000 1.015 93 V CA -0.765 61.645 62.300 0.183 0.000 0.834 93 V CB 1.550 33.477 31.823 0.175 0.000 1.001 93 V HN 0.401 nan 8.190 nan 0.000 0.428 94 V N 6.794 126.866 119.914 0.263 0.000 2.448 94 V HA 0.729 4.840 4.120 -0.016 0.000 0.295 94 V C -0.526 175.780 176.094 0.354 0.000 1.025 94 V CA -0.514 61.924 62.300 0.229 0.000 0.859 94 V CB 1.264 33.190 31.823 0.172 0.000 0.988 94 V HN 0.821 nan 8.190 nan 0.000 0.431 95 F N 1.206 121.261 119.950 0.175 0.000 2.668 95 F HA 0.772 5.289 4.527 -0.017 0.000 0.309 95 F C -0.489 175.418 175.800 0.177 0.000 1.117 95 F CA -0.875 57.222 58.000 0.162 0.000 0.951 95 F CB 1.503 40.595 39.000 0.153 0.000 1.323 95 F HN 0.216 nan 8.300 nan 0.000 0.451 96 T N 2.131 116.850 114.554 0.276 0.000 2.767 96 T HA 0.690 5.031 4.350 -0.016 0.000 0.288 96 T C -0.091 174.777 174.700 0.281 0.000 0.963 96 T CA -0.236 61.957 62.100 0.154 0.000 1.019 96 T CB 1.143 70.075 68.868 0.106 0.000 0.923 96 T HN 0.907 nan 8.240 nan 0.000 0.468 97 A N 4.018 126.916 122.820 0.129 0.000 2.320 97 A HA 0.505 4.815 4.320 -0.016 0.000 0.287 97 A C 0.320 177.936 177.584 0.053 0.000 1.181 97 A CA -0.665 51.375 52.037 0.004 0.000 0.831 97 A CB 0.111 18.782 19.000 -0.547 0.000 1.102 97 A HN 0.862 nan 8.150 nan 0.000 0.513 98 N N 2.687 121.494 118.700 0.178 0.000 2.352 98 N HA 0.186 4.916 4.740 -0.016 0.000 0.291 98 N C -1.140 174.447 175.510 0.129 0.000 1.040 98 N CA -0.583 52.540 53.050 0.122 0.000 0.864 98 N CB 1.395 39.956 38.487 0.124 0.000 1.440 98 N HN 0.561 nan 8.380 nan 0.000 0.483 99 D N 0.936 121.380 120.400 0.073 0.000 2.045 99 D HA 0.179 4.810 4.640 -0.016 0.000 0.280 99 D C 0.495 176.831 176.300 0.060 0.000 1.117 99 D CA 0.711 54.753 54.000 0.070 0.000 1.001 99 D CB -0.019 40.807 40.800 0.044 0.000 1.159 99 D HN 0.675 nan 8.370 nan 0.000 0.477 100 S N -1.748 113.978 115.700 0.043 0.000 2.872 100 S HA 0.118 4.579 4.470 -0.016 0.000 0.270 100 S C 0.319 174.936 174.600 0.030 0.000 1.345 100 S CA 0.608 58.827 58.200 0.033 0.000 1.080 100 S CB -1.549 61.670 63.200 0.031 0.000 1.328 100 S HN 0.975 nan 8.310 nan 0.000 0.692 101 G N 0.315 109.136 108.800 0.036 0.000 2.359 101 G HA2 0.379 4.329 3.960 -0.016 0.000 0.314 101 G HA3 0.379 4.329 3.960 -0.016 0.000 0.314 101 G C -3.463 171.462 174.900 0.042 0.000 1.364 101 G CA -0.640 44.479 45.100 0.032 0.000 0.978 101 G HN 0.094 nan 8.290 nan 0.000 0.615 102 P HA 0.398 nan 4.420 nan 0.000 0.262 102 P C -0.277 177.042 177.300 0.032 0.000 1.199 102 P CA 0.390 63.516 63.100 0.044 0.000 0.763 102 P CB 0.328 32.045 31.700 0.029 0.000 0.790 103 R N 3.089 123.629 120.500 0.068 0.000 2.564 103 R HA 0.466 4.797 4.340 -0.016 0.000 0.284 103 R C -0.321 176.033 176.300 0.090 0.000 1.031 103 R CA -0.848 55.261 56.100 0.015 0.000 0.904 103 R CB 2.650 32.937 30.300 -0.020 0.000 1.199 103 R HN 0.423 nan 8.270 nan 0.000 0.443 104 R N 2.163 122.653 120.500 -0.015 0.000 2.562 104 R HA 0.415 4.745 4.340 -0.016 0.000 0.298 104 R C -1.183 175.087 176.300 -0.051 0.000 0.961 104 R CA -0.829 55.310 56.100 0.064 0.000 0.881 104 R CB 1.583 31.895 30.300 0.020 0.000 1.159 104 R HN 0.432 nan 8.270 nan 0.000 0.450 105 Y N 0.405 120.686 120.300 -0.032 0.000 2.341 105 Y HA 0.304 4.844 4.550 -0.017 0.000 0.338 105 Y C 0.113 175.927 175.900 -0.144 0.000 0.965 105 Y CA -0.588 57.461 58.100 -0.085 0.000 1.108 105 Y CB 2.445 40.863 38.460 -0.071 0.000 1.180 105 Y HN 0.436 nan 8.280 nan 0.000 0.458 106 T N 5.324 119.860 114.554 -0.029 0.000 2.770 106 T HA 0.458 4.798 4.350 -0.016 0.000 0.283 106 T C -0.400 174.247 174.700 -0.088 0.000 0.988 106 T CA -0.527 61.527 62.100 -0.077 0.000 0.957 106 T CB 0.404 69.222 68.868 -0.083 0.000 0.930 106 T HN 0.249 nan 8.240 nan 0.000 0.443 107 I N 3.593 124.100 120.570 -0.105 0.000 2.297 107 I HA 0.489 4.650 4.170 -0.016 0.000 0.291 107 I C 0.577 176.648 176.117 -0.076 0.000 1.033 107 I CA -0.854 60.385 61.300 -0.103 0.000 1.253 107 I CB 0.160 38.099 38.000 -0.102 0.000 1.396 107 I HN 0.644 nan 8.210 nan 0.000 0.476 108 A N 5.734 128.520 122.820 -0.056 0.000 2.312 108 A HA 0.921 5.231 4.320 -0.016 0.000 0.326 108 A C -0.248 177.325 177.584 -0.017 0.000 1.172 108 A CA -0.466 51.546 52.037 -0.041 0.000 0.821 108 A CB 1.322 20.303 19.000 -0.032 0.000 1.166 108 A HN 0.793 nan 8.150 nan 0.000 0.493 109 A N 1.223 124.031 122.820 -0.021 0.000 2.422 109 A HA 0.675 4.985 4.320 -0.016 0.000 0.302 109 A C -1.416 176.177 177.584 0.016 0.000 1.041 109 A CA -0.412 51.629 52.037 0.007 0.000 0.708 109 A CB 1.272 20.250 19.000 -0.037 0.000 1.257 109 A HN 1.533 nan 8.150 nan 0.000 0.414 110 L N 2.874 124.142 121.223 0.074 0.000 2.325 110 L HA 0.683 5.013 4.340 -0.016 0.000 0.281 110 L C -1.314 175.660 176.870 0.174 0.000 1.004 110 L CA -0.278 54.618 54.840 0.094 0.000 0.823 110 L CB 1.062 43.175 42.059 0.090 0.000 1.236 110 L HN 0.621 nan 8.230 nan 0.000 0.415 111 L N 4.428 125.773 121.223 0.204 0.000 2.307 111 L HA 0.676 5.006 4.340 -0.016 0.000 0.284 111 L C -0.059 177.154 176.870 0.571 0.000 1.023 111 L CA -0.339 54.732 54.840 0.385 0.000 0.810 111 L CB 1.692 43.939 42.059 0.313 0.000 1.231 111 L HN 0.634 nan 8.230 nan 0.000 0.423 112 S N 2.290 118.281 115.700 0.486 0.000 2.671 112 S HA 0.477 4.938 4.470 -0.016 0.000 0.299 112 S C -2.046 172.483 174.600 -0.119 0.000 1.116 112 S CA -1.079 57.255 58.200 0.223 0.000 0.912 112 S CB 2.324 65.594 63.200 0.118 0.000 1.130 112 S HN 0.353 nan 8.310 nan 0.000 0.501 113 P HA -0.037 nan 4.420 nan 0.000 0.216 113 P C 0.134 177.375 177.300 -0.099 0.000 1.150 113 P CA 1.333 63.983 63.100 -0.749 0.000 0.837 113 P CB 0.063 31.430 31.700 -0.555 0.000 0.786 114 Y N -1.148 119.099 120.300 -0.089 0.000 2.636 114 Y HA 0.323 4.860 4.550 -0.021 0.000 0.260 114 Y C 0.552 176.520 175.900 0.112 0.000 1.177 114 Y CA -0.233 57.864 58.100 -0.004 0.000 1.209 114 Y CB 0.192 38.568 38.460 -0.139 0.000 1.166 114 Y HN -0.095 nan 8.280 nan 0.000 0.531 115 S N -0.459 115.426 115.700 0.309 0.000 2.542 115 S HA 0.638 5.098 4.470 -0.016 0.000 0.276 115 S C -1.386 173.367 174.600 0.255 0.000 1.148 115 S CA -0.742 57.600 58.200 0.236 0.000 0.886 115 S CB 0.923 64.186 63.200 0.105 0.000 1.109 115 S HN 0.204 nan 8.310 nan 0.000 0.458 116 Y N -0.173 120.160 120.300 0.055 0.000 2.581 116 Y HA 0.892 5.438 4.550 -0.007 0.000 0.345 116 Y C -0.530 175.377 175.900 0.012 0.000 1.036 116 Y CA -0.644 57.472 58.100 0.028 0.000 1.042 116 Y CB 1.342 39.785 38.460 -0.028 0.000 1.289 116 Y HN 1.025 nan 8.280 nan 0.000 0.471 117 S N 0.956 116.784 115.700 0.214 0.000 2.568 117 S HA 0.840 5.300 4.470 -0.016 0.000 0.293 117 S C -1.007 173.712 174.600 0.198 0.000 1.089 117 S CA -0.474 57.802 58.200 0.127 0.000 0.945 117 S CB 2.016 65.254 63.200 0.062 0.000 1.077 117 S HN 1.102 nan 8.310 nan 0.000 0.485 118 T N 0.845 115.487 114.554 0.146 0.000 2.916 118 T HA 0.741 5.082 4.350 -0.016 0.000 0.305 118 T C -1.531 173.203 174.700 0.057 0.000 1.119 118 T CA -0.241 61.925 62.100 0.110 0.000 1.008 118 T CB 1.751 70.704 68.868 0.143 0.000 1.129 118 T HN 0.852 nan 8.240 nan 0.000 0.480 119 T N 2.350 116.918 114.554 0.023 0.000 2.993 119 T HA 0.726 5.067 4.350 -0.016 0.000 0.312 119 T C -1.077 173.605 174.700 -0.031 0.000 1.115 119 T CA -0.624 61.476 62.100 0.000 0.000 1.027 119 T CB 1.555 70.423 68.868 -0.000 0.000 1.116 119 T HN 0.888 nan 8.240 nan 0.000 0.464 120 A N 2.216 125.009 122.820 -0.045 0.000 2.304 120 A HA 0.774 5.084 4.320 -0.016 0.000 0.323 120 A C -0.506 177.033 177.584 -0.076 0.000 1.195 120 A CA -0.615 51.374 52.037 -0.080 0.000 0.826 120 A CB 0.692 19.630 19.000 -0.103 0.000 1.184 120 A HN 0.684 nan 8.150 nan 0.000 0.496 121 V N 3.641 123.503 119.914 -0.087 0.000 2.334 121 V HA 0.387 4.497 4.120 -0.016 0.000 0.281 121 V C -0.429 175.579 176.094 -0.142 0.000 1.016 121 V CA -0.441 61.804 62.300 -0.091 0.000 0.832 121 V CB 1.202 32.984 31.823 -0.068 0.000 0.999 121 V HN 0.605 nan 8.190 nan 0.000 0.439 122 V N 5.050 124.854 119.914 -0.184 0.000 2.378 122 V HA 0.695 4.806 4.120 -0.016 0.000 0.288 122 V C 0.353 176.319 176.094 -0.212 0.000 1.016 122 V CA -0.186 61.924 62.300 -0.316 0.000 0.840 122 V CB 1.632 33.193 31.823 -0.437 0.000 0.994 122 V HN 1.026 nan 8.190 nan 0.000 0.431 123 T N 1.382 115.826 114.554 -0.183 0.000 2.742 123 T HA 0.712 5.053 4.350 -0.016 0.000 0.282 123 T C -0.686 173.963 174.700 -0.085 0.000 1.025 123 T CA -0.861 61.176 62.100 -0.106 0.000 1.020 123 T CB 2.534 71.360 68.868 -0.071 0.000 1.317 123 T HN 0.658 nan 8.240 nan 0.000 0.538 124 N N 0.000 118.671 118.700 -0.048 0.000 1.763 124 N HA 0.000 4.730 4.740 -0.016 0.000 0.220 124 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 124 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667