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 2g5u_1_A 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 0.000 175.005 174.990 0.025 0.000 1.270 10 C CA 0.000 59.037 59.018 0.031 0.000 1.963 10 C CB 0.000 27.786 27.740 0.076 0.000 2.134 11 P HA 0.175 nan 4.420 nan 0.000 0.249 11 P C -0.105 177.201 177.300 0.010 0.000 1.229 11 P CA 0.371 63.519 63.100 0.080 0.000 0.788 11 P CB 0.373 32.221 31.700 0.247 0.000 1.072 12 L N 0.058 121.189 121.223 -0.154 0.000 2.476 12 L HA 0.606 4.947 4.340 0.001 0.000 0.269 12 L C -1.194 175.591 176.870 -0.143 0.000 0.965 12 L CA -0.684 54.039 54.840 -0.195 0.000 0.845 12 L CB 2.073 43.820 42.059 -0.520 0.000 1.259 12 L HN -0.227 nan 8.230 nan 0.000 0.403 13 M N 5.313 124.845 119.600 -0.114 0.000 2.457 13 M HA 0.659 5.139 4.480 0.001 0.000 0.300 13 M C -1.957 174.239 176.300 -0.173 0.000 1.141 13 M CA -0.582 54.601 55.300 -0.194 0.000 0.901 13 M CB 2.313 34.778 32.600 -0.225 0.000 1.687 13 M HN 0.380 nan 8.290 nan 0.000 0.449 14 V N 3.946 123.733 119.914 -0.212 0.000 2.604 14 V HA 0.582 4.703 4.120 0.001 0.000 0.305 14 V C -0.738 175.252 176.094 -0.174 0.000 1.043 14 V CA -0.803 61.404 62.300 -0.156 0.000 0.888 14 V CB 2.160 33.906 31.823 -0.128 0.000 0.995 14 V HN 0.862 nan 8.190 nan 0.000 0.429 15 K N 3.261 123.583 120.400 -0.130 0.000 2.443 15 K HA 0.823 5.143 4.320 0.001 0.000 0.252 15 K C -1.935 174.604 176.600 -0.102 0.000 0.933 15 K CA -0.473 55.746 56.287 -0.114 0.000 0.792 15 K CB 2.237 34.684 32.500 -0.087 0.000 1.185 15 K HN 0.469 nan 8.250 nan 0.000 0.425 16 V N 5.476 125.319 119.914 -0.117 0.000 2.638 16 V HA 0.488 4.609 4.120 0.001 0.000 0.306 16 V C -0.709 175.302 176.094 -0.138 0.000 1.052 16 V CA -0.857 61.356 62.300 -0.144 0.000 0.885 16 V CB 1.508 33.200 31.823 -0.219 0.000 0.999 16 V HN 0.709 nan 8.190 nan 0.000 0.424 17 L N 3.004 124.167 121.223 -0.101 0.000 2.341 17 L HA 0.674 5.015 4.340 0.001 0.000 0.267 17 L C -0.827 176.019 176.870 -0.040 0.000 1.009 17 L CA -0.608 54.198 54.840 -0.057 0.000 0.819 17 L CB 2.294 44.350 42.059 -0.006 0.000 1.323 17 L HN 0.570 nan 8.230 nan 0.000 0.425 18 D N 1.037 121.443 120.400 0.011 0.000 2.349 18 D HA 0.371 5.011 4.640 0.001 0.000 0.232 18 D C 0.353 176.769 176.300 0.193 0.000 1.071 18 D CA -0.364 53.710 54.000 0.123 0.000 0.832 18 D CB 2.256 43.139 40.800 0.139 0.000 1.086 18 D HN 0.604 nan 8.370 nan 0.000 0.504 19 A N 3.311 126.284 122.820 0.255 0.000 2.167 19 A HA 0.036 4.357 4.320 0.001 0.000 0.214 19 A C 1.865 179.568 177.584 0.198 0.000 1.151 19 A CA 0.445 52.599 52.037 0.194 0.000 0.735 19 A CB 0.146 19.250 19.000 0.173 0.000 0.802 19 A HN 0.481 nan 8.150 nan 0.000 0.467 20 V N -0.637 119.451 119.914 0.289 0.000 2.500 20 V HA -0.069 4.052 4.120 0.001 0.000 0.243 20 V C 2.349 178.556 176.094 0.188 0.000 1.039 20 V CA 1.756 64.199 62.300 0.238 0.000 1.053 20 V CB -0.485 31.530 31.823 0.320 0.000 0.695 20 V HN 0.520 nan 8.190 nan 0.000 0.463 21 R N -0.097 120.526 120.500 0.205 0.000 2.290 21 R HA 0.305 4.645 4.340 0.001 0.000 0.197 21 R C 1.345 177.708 176.300 0.105 0.000 0.913 21 R CA 0.604 56.789 56.100 0.143 0.000 1.040 21 R CB 0.376 30.764 30.300 0.146 0.000 0.992 21 R HN 0.500 nan 8.270 nan 0.000 0.500 22 G N 1.950 110.814 108.800 0.107 0.000 2.350 22 G HA2 -0.289 3.671 3.960 0.001 0.000 0.298 22 G HA3 -0.289 3.671 3.960 0.001 0.000 0.298 22 G C -0.216 174.721 174.900 0.062 0.000 1.037 22 G CA 0.635 45.781 45.100 0.076 0.000 1.074 22 G HN 0.428 nan 8.290 nan 0.000 0.511 23 S N -1.413 114.327 115.700 0.066 0.000 2.607 23 S HA 0.880 5.350 4.470 0.001 0.000 0.273 23 S C -2.984 171.635 174.600 0.031 0.000 1.148 23 S CA -1.481 56.748 58.200 0.049 0.000 0.833 23 S CB 3.093 66.330 63.200 0.061 0.000 1.130 23 S HN 0.107 nan 8.310 nan 0.000 0.470 24 P HA 0.365 nan 4.420 nan 0.000 0.270 24 P C -1.004 176.276 177.300 -0.033 0.000 1.223 24 P CA -0.224 62.865 63.100 -0.019 0.000 0.785 24 P CB 0.248 31.939 31.700 -0.015 0.000 0.923 25 A N 3.379 126.120 122.820 -0.132 0.000 2.294 25 A HA 0.446 4.767 4.320 0.001 0.000 0.316 25 A C 0.062 177.548 177.584 -0.164 0.000 1.359 25 A CA -0.538 51.334 52.037 -0.276 0.000 0.956 25 A CB -0.757 17.797 19.000 -0.742 0.000 1.155 25 A HN 0.434 nan 8.150 nan 0.000 0.544 26 I N 1.952 122.536 120.570 0.023 0.000 2.440 26 I HA 0.206 4.376 4.170 0.001 0.000 0.294 26 I C 1.149 177.298 176.117 0.053 0.000 0.995 26 I CA -0.440 60.874 61.300 0.024 0.000 1.306 26 I CB 0.990 39.013 38.000 0.038 0.000 1.407 26 I HN 0.893 nan 8.210 nan 0.000 0.501 27 N N 2.418 121.122 118.700 0.007 0.000 2.741 27 N HA -0.150 4.591 4.740 0.001 0.000 0.250 27 N C -0.727 174.793 175.510 0.018 0.000 1.115 27 N CA -0.059 52.998 53.050 0.011 0.000 0.724 27 N CB -0.211 38.291 38.487 0.025 0.000 1.090 27 N HN 0.285 nan 8.380 nan 0.000 0.558 28 V N 1.309 121.201 119.914 -0.037 0.000 2.488 28 V HA 0.476 4.596 4.120 0.001 0.000 0.277 28 V C 0.973 177.029 176.094 -0.063 0.000 1.046 28 V CA -0.078 62.182 62.300 -0.068 0.000 0.986 28 V CB 1.334 33.026 31.823 -0.219 0.000 0.989 28 V HN 0.327 nan 8.190 nan 0.000 0.475 29 A N 5.459 128.265 122.820 -0.023 0.000 2.401 29 A HA 0.636 4.957 4.320 0.001 0.000 0.259 29 A C -0.394 177.168 177.584 -0.036 0.000 1.103 29 A CA -0.223 51.795 52.037 -0.032 0.000 0.789 29 A CB 0.501 19.538 19.000 0.061 0.000 1.035 29 A HN 0.710 nan 8.150 nan 0.000 0.491 30 V N 3.678 123.511 119.914 -0.135 0.000 2.577 30 V HA 0.379 4.499 4.120 0.001 0.000 0.303 30 V C -0.996 174.945 176.094 -0.254 0.000 1.042 30 V CA -0.509 61.727 62.300 -0.107 0.000 0.872 30 V CB 1.652 33.405 31.823 -0.116 0.000 0.998 30 V HN 1.001 nan 8.190 nan 0.000 0.423 31 H N 2.006 121.002 119.070 -0.123 0.000 2.489 31 H HA 0.754 5.310 4.556 0.001 0.000 0.343 31 H C -0.636 174.498 175.328 -0.323 0.000 1.086 31 H CA -0.502 55.387 56.048 -0.265 0.000 1.198 31 H CB 2.090 31.700 29.762 -0.252 0.000 1.490 31 H HN 0.452 nan 8.280 nan 0.000 0.504 32 V N 4.288 124.009 119.914 -0.323 0.000 2.555 32 V HA 0.452 4.573 4.120 0.001 0.000 0.302 32 V C -0.741 175.166 176.094 -0.312 0.000 1.038 32 V CA -0.700 61.523 62.300 -0.128 0.000 0.887 32 V CB 0.963 32.864 31.823 0.130 0.000 0.991 32 V HN 0.545 nan 8.190 nan 0.000 0.434 33 F N 2.366 122.410 119.950 0.156 0.000 2.603 33 F HA 0.740 5.267 4.527 0.001 0.000 0.317 33 F C 0.075 175.999 175.800 0.207 0.000 1.066 33 F CA -0.816 57.306 58.000 0.203 0.000 0.941 33 F CB 2.023 41.073 39.000 0.082 0.000 1.291 33 F HN 0.316 nan 8.300 nan 0.000 0.472 34 R N 1.658 122.388 120.500 0.383 0.000 2.621 34 R HA 0.383 4.723 4.340 0.001 0.000 0.292 34 R C -1.055 175.260 176.300 0.025 0.000 0.969 34 R CA -0.890 55.156 56.100 -0.090 0.000 0.887 34 R CB 1.705 31.749 30.300 -0.426 0.000 1.180 34 R HN 0.712 nan 8.270 nan 0.000 0.450 35 K N 2.631 122.875 120.400 -0.261 0.000 2.383 35 K HA 0.218 4.539 4.320 0.001 0.000 0.286 35 K C -0.525 175.876 176.600 -0.331 0.000 1.051 35 K CA -0.011 55.951 56.287 -0.542 0.000 0.974 35 K CB 0.980 32.986 32.500 -0.823 0.000 0.968 35 K HN 0.655 nan 8.250 nan 0.000 0.475 36 A N 3.198 125.867 122.820 -0.251 0.000 2.246 36 A HA 0.457 4.777 4.320 0.001 0.000 0.291 36 A C 1.087 178.573 177.584 -0.163 0.000 1.103 36 A CA 0.278 52.224 52.037 -0.151 0.000 0.844 36 A CB 0.609 19.561 19.000 -0.079 0.000 1.136 36 A HN 0.889 nan 8.150 nan 0.000 0.500 37 A N -0.113 122.641 122.820 -0.111 0.000 2.024 37 A HA -0.109 4.211 4.320 0.001 0.000 0.220 37 A C 1.107 178.629 177.584 -0.103 0.000 1.164 37 A CA 2.037 54.014 52.037 -0.099 0.000 0.643 37 A CB -0.613 18.348 19.000 -0.065 0.000 0.806 37 A HN 0.838 nan 8.150 nan 0.000 0.451 38 D N -1.926 118.412 120.400 -0.104 0.000 2.395 38 D HA 0.215 4.856 4.640 0.001 0.000 0.226 38 D C -0.340 175.878 176.300 -0.136 0.000 1.146 38 D CA 0.244 54.185 54.000 -0.099 0.000 0.830 38 D CB -0.568 40.189 40.800 -0.070 0.000 0.958 38 D HN 0.293 nan 8.370 nan 0.000 0.501 39 D N -1.070 119.213 120.400 -0.195 0.000 3.012 39 D HA -0.155 4.485 4.640 0.001 0.000 0.222 39 D C -0.646 175.444 176.300 -0.350 0.000 1.167 39 D CA 1.301 55.130 54.000 -0.284 0.000 0.854 39 D CB -1.472 39.193 40.800 -0.224 0.000 1.107 39 D HN 0.268 nan 8.370 nan 0.000 0.421 40 T N -0.610 113.778 114.554 -0.276 0.000 2.909 40 T HA 0.383 4.733 4.350 0.001 0.000 0.286 40 T C 0.123 174.663 174.700 -0.268 0.000 1.002 40 T CA -0.363 61.604 62.100 -0.221 0.000 1.074 40 T CB 0.636 69.455 68.868 -0.081 0.000 0.984 40 T HN 0.095 nan 8.240 nan 0.000 0.495 41 W N 3.531 124.790 121.300 -0.069 0.000 2.437 41 W HA 0.297 4.958 4.660 0.001 0.000 0.312 41 W C 0.750 177.320 176.519 0.085 0.000 1.242 41 W CA -0.787 56.529 57.345 -0.047 0.000 1.340 41 W CB 0.188 29.513 29.460 -0.224 0.000 1.327 41 W HN 0.627 nan 8.180 nan 0.000 0.476 42 E N 4.184 124.609 120.200 0.375 0.000 2.231 42 E HA 0.436 4.786 4.350 0.001 0.000 0.277 42 E C -2.486 174.401 176.600 0.478 0.000 0.999 42 E CA -2.619 53.992 56.400 0.352 0.000 0.827 42 E CB 0.965 30.784 29.700 0.198 0.000 1.101 42 E HN 0.034 nan 8.360 nan 0.000 0.393 43 P HA -0.066 nan 4.420 nan 0.000 0.265 43 P C -1.066 176.333 177.300 0.165 0.000 1.193 43 P CA 0.198 63.395 63.100 0.162 0.000 0.765 43 P CB 0.215 31.974 31.700 0.098 0.000 0.823 44 F N 3.134 123.033 119.950 -0.084 0.000 2.549 44 F HA 0.585 5.113 4.527 0.001 0.000 0.275 44 F C 0.140 175.914 175.800 -0.043 0.000 0.990 44 F CA 0.576 58.584 58.000 0.014 0.000 1.274 44 F CB 0.417 39.505 39.000 0.146 0.000 1.064 44 F HN 0.401 nan 8.300 nan 0.000 0.715 45 A N -0.312 122.437 122.820 -0.118 0.000 2.586 45 A HA 0.655 4.976 4.320 0.001 0.000 0.291 45 A C -1.175 176.280 177.584 -0.216 0.000 1.062 45 A CA 0.050 51.956 52.037 -0.218 0.000 0.666 45 A CB 0.594 19.460 19.000 -0.224 0.000 1.281 45 A HN 0.558 nan 8.150 nan 0.000 0.421 46 S N -0.767 114.788 115.700 -0.242 0.000 2.565 46 S HA 0.964 5.435 4.470 0.001 0.000 0.269 46 S C -0.247 174.190 174.600 -0.272 0.000 1.153 46 S CA 0.043 58.038 58.200 -0.343 0.000 0.835 46 S CB 1.191 64.074 63.200 -0.529 0.000 1.122 46 S HN 2.677 nan 8.310 nan 0.000 0.462 47 G N 0.485 109.112 108.800 -0.288 0.000 2.489 47 G HA2 0.598 4.558 3.960 0.001 0.000 0.305 47 G HA3 0.598 4.558 3.960 0.001 0.000 0.305 47 G C -2.295 172.501 174.900 -0.174 0.000 1.311 47 G CA -0.878 44.107 45.100 -0.192 0.000 0.813 47 G HN 0.743 nan 8.290 nan 0.000 0.480 48 K N 0.293 120.623 120.400 -0.117 0.000 2.371 48 K HA 0.607 4.927 4.320 0.001 0.000 0.251 48 K C 0.066 176.620 176.600 -0.077 0.000 0.934 48 K CA -0.630 55.603 56.287 -0.091 0.000 0.798 48 K CB 2.091 34.554 32.500 -0.063 0.000 1.204 48 K HN 0.816 nan 8.250 nan 0.000 0.427 49 T N -0.641 113.864 114.554 -0.081 0.000 2.932 49 T HA 0.084 4.435 4.350 0.001 0.000 0.312 49 T C 0.739 175.413 174.700 -0.043 0.000 1.071 49 T CA -0.619 61.436 62.100 -0.075 0.000 1.128 49 T CB 0.822 69.628 68.868 -0.104 0.000 0.984 49 T HN 0.558 nan 8.240 nan 0.000 0.549 50 S N 1.513 117.198 115.700 -0.024 0.000 2.646 50 S HA 0.206 4.676 4.470 0.001 0.000 0.273 50 S C 1.347 175.943 174.600 -0.006 0.000 1.168 50 S CA -0.329 57.868 58.200 -0.006 0.000 1.013 50 S CB 0.476 63.687 63.200 0.018 0.000 1.098 50 S HN 0.898 nan 8.310 nan 0.000 0.544 51 E N 0.249 120.450 120.200 0.001 0.000 2.265 51 E HA -0.116 4.234 4.350 0.001 0.000 0.196 51 E C 1.519 178.121 176.600 0.003 0.000 0.996 51 E CA 1.219 57.621 56.400 0.003 0.000 0.832 51 E CB -0.441 29.261 29.700 0.004 0.000 0.756 51 E HN 0.651 nan 8.360 nan 0.000 0.491 52 S N -0.243 115.461 115.700 0.007 0.000 2.593 52 S HA 0.273 4.744 4.470 0.001 0.000 0.217 52 S C 1.600 176.197 174.600 -0.005 0.000 0.966 52 S CA 0.084 58.289 58.200 0.009 0.000 0.914 52 S CB 0.164 63.379 63.200 0.026 0.000 0.776 52 S HN 0.564 nan 8.310 nan 0.000 0.523 53 G N 0.626 109.412 108.800 -0.024 0.000 2.153 53 G HA2 -0.243 3.717 3.960 0.001 0.000 0.252 53 G HA3 -0.243 3.717 3.960 0.001 0.000 0.252 53 G C -0.298 174.558 174.900 -0.074 0.000 0.994 53 G CA 0.328 45.391 45.100 -0.062 0.000 0.698 53 G HN 0.638 nan 8.290 nan 0.000 0.521 54 E N -0.946 119.226 120.200 -0.046 0.000 2.202 54 E HA 0.680 5.030 4.350 0.001 0.000 0.272 54 E C -0.763 175.773 176.600 -0.108 0.000 0.951 54 E CA -1.067 55.276 56.400 -0.095 0.000 0.813 54 E CB 2.170 31.864 29.700 -0.011 0.000 1.151 54 E HN 0.193 nan 8.360 nan 0.000 0.398 55 L N 2.774 123.856 121.223 -0.235 0.000 2.372 55 L HA 0.363 4.703 4.340 0.001 0.000 0.273 55 L C -1.554 175.139 176.870 -0.296 0.000 0.989 55 L CA -0.280 54.453 54.840 -0.177 0.000 0.841 55 L CB 0.625 42.595 42.059 -0.148 0.000 1.225 55 L HN 0.543 nan 8.230 nan 0.000 0.414 56 H N 2.735 121.767 119.070 -0.064 0.000 2.595 56 H HA 0.740 5.296 4.556 0.001 0.000 0.346 56 H C 0.860 176.146 175.328 -0.070 0.000 1.181 56 H CA -0.035 55.975 56.048 -0.062 0.000 1.242 56 H CB 1.813 31.545 29.762 -0.050 0.000 1.652 56 H HN 0.772 nan 8.280 nan 0.000 0.548 57 G N 0.514 109.351 108.800 0.062 0.000 2.147 57 G HA2 -0.277 3.683 3.960 0.001 0.000 0.244 57 G HA3 -0.277 3.683 3.960 0.001 0.000 0.244 57 G C 0.852 175.719 174.900 -0.056 0.000 1.005 57 G CA 0.513 45.613 45.100 -0.001 0.000 0.713 57 G HN 0.550 nan 8.290 nan 0.000 0.515 58 L N -1.052 120.122 121.223 -0.082 0.000 2.141 58 L HA 0.175 4.515 4.340 0.001 0.000 0.209 58 L C 1.692 178.478 176.870 -0.139 0.000 1.094 58 L CA 1.988 56.759 54.840 -0.115 0.000 0.763 58 L CB -0.012 41.980 42.059 -0.112 0.000 0.908 58 L HN 0.486 nan 8.230 nan 0.000 0.437 59 T N -2.322 112.164 114.554 -0.114 0.000 2.711 59 T HA 0.397 4.748 4.350 0.001 0.000 0.302 59 T C -0.903 173.780 174.700 -0.029 0.000 1.373 59 T CA -0.256 61.790 62.100 -0.090 0.000 1.000 59 T CB 1.626 70.499 68.868 0.008 0.000 1.483 59 T HN 0.135 nan 8.240 nan 0.000 0.499 60 T N -0.720 113.859 114.554 0.041 0.000 2.942 60 T HA 0.555 4.905 4.350 0.001 0.000 0.289 60 T C 0.949 175.748 174.700 0.165 0.000 1.044 60 T CA -0.670 61.475 62.100 0.074 0.000 1.023 60 T CB 1.630 70.532 68.868 0.057 0.000 1.123 60 T HN 0.639 nan 8.240 nan 0.000 0.512 61 E N 0.378 120.670 120.200 0.153 0.000 2.097 61 E HA -0.197 4.153 4.350 0.001 0.000 0.196 61 E C 1.902 178.620 176.600 0.196 0.000 1.000 61 E CA 1.556 58.076 56.400 0.199 0.000 0.804 61 E CB -0.010 29.772 29.700 0.137 0.000 0.740 61 E HN 0.747 nan 8.360 nan 0.000 0.454 62 E N 0.379 120.666 120.200 0.145 0.000 2.077 62 E HA -0.221 4.130 4.350 0.001 0.000 0.193 62 E C 2.081 178.784 176.600 0.172 0.000 0.989 62 E CA 0.966 57.443 56.400 0.128 0.000 0.800 62 E CB -0.006 29.747 29.700 0.088 0.000 0.746 62 E HN 0.263 nan 8.360 nan 0.000 0.452 63 E N -0.043 120.287 120.200 0.216 0.000 2.230 63 E HA -0.112 4.238 4.350 0.001 0.000 0.192 63 E C 0.236 177.146 176.600 0.516 0.000 0.987 63 E CA -0.011 56.563 56.400 0.290 0.000 0.841 63 E CB 0.134 29.951 29.700 0.196 0.000 0.783 63 E HN 0.030 nan 8.360 nan 0.000 0.481 64 F N 3.457 123.579 119.950 0.286 0.000 2.661 64 F HA 0.146 4.673 4.527 0.001 0.000 0.356 64 F C 0.073 175.963 175.800 0.151 0.000 1.244 64 F CA -1.191 56.948 58.000 0.232 0.000 1.290 64 F CB -0.488 38.590 39.000 0.130 0.000 1.677 64 F HN -0.197 nan 8.300 nan 0.000 0.649 65 V N 1.193 121.190 119.914 0.139 0.000 3.441 65 V HA 0.384 4.505 4.120 0.001 0.000 0.300 65 V C 0.227 176.269 176.094 -0.085 0.000 1.062 65 V CA -1.077 61.235 62.300 0.020 0.000 1.064 65 V CB 0.517 32.386 31.823 0.077 0.000 1.197 65 V HN 0.500 nan 8.190 nan 0.000 0.451 66 E N 0.916 121.076 120.200 -0.067 0.000 2.415 66 E HA 0.535 4.886 4.350 0.001 0.000 0.262 66 E C 0.261 176.818 176.600 -0.071 0.000 1.038 66 E CA 0.198 56.554 56.400 -0.073 0.000 0.921 66 E CB 0.339 30.009 29.700 -0.049 0.000 0.950 66 E HN 1.349 nan 8.360 nan 0.000 0.438 67 G N 1.020 109.770 108.800 -0.083 0.000 2.320 67 G HA2 0.287 4.247 3.960 0.001 0.000 0.297 67 G HA3 0.287 4.247 3.960 0.001 0.000 0.297 67 G C -1.415 173.320 174.900 -0.275 0.000 1.344 67 G CA -1.145 43.808 45.100 -0.245 0.000 0.851 67 G HN 0.428 nan 8.290 nan 0.000 0.567 68 I N 0.778 121.115 120.570 -0.388 0.000 2.336 68 I HA 0.487 4.658 4.170 0.001 0.000 0.292 68 I C -0.801 175.090 176.117 -0.377 0.000 0.991 68 I CA -0.618 60.522 61.300 -0.268 0.000 1.227 68 I CB 1.157 39.061 38.000 -0.160 0.000 1.366 68 I HN 0.400 nan 8.210 nan 0.000 0.466 69 Y N 4.842 124.935 120.300 -0.345 0.000 2.509 69 Y HA 0.532 5.082 4.550 0.001 0.000 0.341 69 Y C -0.046 175.690 175.900 -0.273 0.000 1.038 69 Y CA -0.893 57.015 58.100 -0.319 0.000 1.089 69 Y CB 1.839 39.895 38.460 -0.673 0.000 1.241 69 Y HN 0.381 nan 8.280 nan 0.000 0.468 70 K N 1.619 121.988 120.400 -0.051 0.000 2.426 70 K HA 0.702 5.023 4.320 0.001 0.000 0.254 70 K C -2.088 174.540 176.600 0.047 0.000 0.936 70 K CA -0.584 55.578 56.287 -0.207 0.000 0.801 70 K CB 1.330 33.281 32.500 -0.914 0.000 1.139 70 K HN 0.525 nan 8.250 nan 0.000 0.424 71 V N 4.335 124.314 119.914 0.108 0.000 2.347 71 V HA 0.245 4.366 4.120 0.001 0.000 0.280 71 V C -0.416 175.707 176.094 0.049 0.000 1.021 71 V CA -0.620 61.750 62.300 0.117 0.000 0.847 71 V CB 1.164 33.083 31.823 0.160 0.000 0.990 71 V HN 0.825 nan 8.190 nan 0.000 0.444 72 E N 5.822 126.054 120.200 0.053 0.000 2.133 72 E HA 0.545 4.895 4.350 0.001 0.000 0.274 72 E C -1.264 175.333 176.600 -0.006 0.000 0.930 72 E CA -0.628 55.755 56.400 -0.028 0.000 0.770 72 E CB 1.358 31.020 29.700 -0.064 0.000 1.104 72 E HN 0.654 nan 8.360 nan 0.000 0.403 73 I N 3.921 124.467 120.570 -0.040 0.000 2.339 73 I HA 0.159 4.329 4.170 0.001 0.000 0.290 73 I C -0.485 175.630 176.117 -0.004 0.000 0.994 73 I CA -0.834 60.438 61.300 -0.046 0.000 1.191 73 I CB 1.508 39.440 38.000 -0.114 0.000 1.343 73 I HN 0.428 nan 8.210 nan 0.000 0.458 74 D N 5.180 125.598 120.400 0.029 0.000 2.608 74 D HA 0.030 4.671 4.640 0.001 0.000 0.224 74 D C 1.610 177.947 176.300 0.061 0.000 1.123 74 D CA 0.096 54.144 54.000 0.079 0.000 1.030 74 D CB 0.637 41.501 40.800 0.107 0.000 1.093 74 D HN 0.636 nan 8.370 nan 0.000 0.497 75 T N -1.814 112.778 114.554 0.064 0.000 2.904 75 T HA -0.165 4.186 4.350 0.001 0.000 0.267 75 T C 1.740 176.573 174.700 0.223 0.000 1.059 75 T CA 0.630 62.780 62.100 0.083 0.000 1.137 75 T CB 0.255 69.201 68.868 0.129 0.000 0.879 75 T HN 0.183 nan 8.240 nan 0.000 0.467 76 K N 1.010 121.535 120.400 0.209 0.000 2.026 76 K HA -0.072 4.249 4.320 0.001 0.000 0.208 76 K C 2.578 179.285 176.600 0.179 0.000 1.048 76 K CA 1.480 57.897 56.287 0.216 0.000 0.929 76 K CB -0.320 32.252 32.500 0.120 0.000 0.713 76 K HN 0.332 nan 8.250 nan 0.000 0.439 77 S N 0.036 115.810 115.700 0.124 0.000 2.368 77 S HA -0.169 4.301 4.470 0.001 0.000 0.225 77 S C 1.565 176.202 174.600 0.061 0.000 1.030 77 S CA 1.233 59.484 58.200 0.085 0.000 0.999 77 S CB -0.484 62.760 63.200 0.073 0.000 0.844 77 S HN 0.417 nan 8.310 nan 0.000 0.459 78 Y N 0.934 121.177 120.300 -0.096 0.000 2.081 78 Y HA -0.254 4.297 4.550 0.001 0.000 0.280 78 Y C 1.901 177.669 175.900 -0.221 0.000 1.163 78 Y CA 1.609 59.563 58.100 -0.243 0.000 1.135 78 Y CB -0.609 37.581 38.460 -0.450 0.000 0.970 78 Y HN 0.304 nan 8.280 nan 0.000 0.498 79 W N 0.629 121.950 121.300 0.034 0.000 2.388 79 W HA -0.097 4.563 4.660 0.000 0.000 0.294 79 W C 2.430 178.906 176.519 -0.072 0.000 1.212 79 W CA 1.043 58.362 57.345 -0.043 0.000 1.271 79 W CB -0.152 29.354 29.460 0.077 0.000 1.126 79 W HN -0.097 nan 8.180 nan 0.000 0.535 80 K N 0.174 120.682 120.400 0.180 0.000 2.057 80 K HA -0.129 4.191 4.320 0.001 0.000 0.207 80 K C 2.175 178.793 176.600 0.030 0.000 1.049 80 K CA 1.409 57.755 56.287 0.098 0.000 0.931 80 K CB -0.548 31.997 32.500 0.076 0.000 0.714 80 K HN 0.105 nan 8.250 nan 0.000 0.440 81 A N 0.943 123.744 122.820 -0.032 0.000 2.172 81 A HA -0.060 4.260 4.320 0.001 0.000 0.216 81 A C 1.774 179.303 177.584 -0.092 0.000 1.154 81 A CA 1.003 52.997 52.037 -0.071 0.000 0.701 81 A CB -0.317 18.621 19.000 -0.104 0.000 0.789 81 A HN 0.180 nan 8.150 nan 0.000 0.465 82 L N -1.583 119.583 121.223 -0.094 0.000 2.607 82 L HA 0.241 4.582 4.340 0.001 0.000 0.228 82 L C 1.530 178.426 176.870 0.044 0.000 1.123 82 L CA 0.488 55.304 54.840 -0.040 0.000 0.890 82 L CB 0.043 42.075 42.059 -0.045 0.000 1.103 82 L HN 0.529 nan 8.230 nan 0.000 0.468 83 G N 1.179 110.010 108.800 0.052 0.000 2.136 83 G HA2 -0.271 3.689 3.960 0.001 0.000 0.242 83 G HA3 -0.271 3.689 3.960 0.001 0.000 0.242 83 G C 0.019 174.966 174.900 0.078 0.000 0.989 83 G CA -0.115 45.018 45.100 0.056 0.000 0.682 83 G HN 0.291 nan 8.290 nan 0.000 0.522 84 I N 0.858 121.502 120.570 0.124 0.000 2.404 84 I HA 0.487 4.658 4.170 0.001 0.000 0.293 84 I C 0.452 176.633 176.117 0.107 0.000 0.992 84 I CA -0.697 60.670 61.300 0.112 0.000 1.149 84 I CB 2.113 40.188 38.000 0.125 0.000 1.315 84 I HN 0.066 nan 8.210 nan 0.000 0.446 85 S N 7.684 123.420 115.700 0.060 0.000 2.399 85 S HA 0.443 4.913 4.470 0.001 0.000 0.301 85 S C -2.080 172.499 174.600 -0.034 0.000 1.093 85 S CA -1.260 56.966 58.200 0.042 0.000 1.077 85 S CB 0.181 63.410 63.200 0.048 0.000 0.980 85 S HN 0.385 nan 8.310 nan 0.000 0.494 86 P HA 0.309 nan 4.420 nan 0.000 0.284 86 P C 0.458 177.556 177.300 -0.336 0.000 1.287 86 P CA -0.722 62.213 63.100 -0.275 0.000 0.824 86 P CB 0.651 32.294 31.700 -0.095 0.000 1.180 87 F N 0.319 119.818 119.950 -0.752 0.000 2.118 87 F HA 0.041 4.568 4.527 0.001 0.000 0.293 87 F C 0.972 176.505 175.800 -0.445 0.000 1.102 87 F CA 1.033 58.598 58.000 -0.726 0.000 1.247 87 F CB -0.768 37.631 39.000 -1.003 0.000 1.017 87 F HN 0.280 nan 8.300 nan 0.000 0.475 88 H N 0.394 119.397 119.070 -0.110 0.000 2.551 88 H HA 0.162 4.718 4.556 0.001 0.000 0.358 88 H C 1.256 176.492 175.328 -0.153 0.000 1.151 88 H CA -0.117 55.853 56.048 -0.130 0.000 1.374 88 H CB 0.676 30.531 29.762 0.155 0.000 1.473 88 H HN 0.047 nan 8.280 nan 0.000 0.574 89 E N 1.365 121.475 120.200 -0.150 0.000 2.072 89 E HA -0.061 4.290 4.350 0.001 0.000 0.190 89 E C 0.342 176.875 176.600 -0.111 0.000 0.982 89 E CA 1.158 57.435 56.400 -0.205 0.000 0.803 89 E CB 0.162 29.627 29.700 -0.392 0.000 0.755 89 E HN 0.779 nan 8.360 nan 0.000 0.453 90 H N -3.294 115.804 119.070 0.045 0.000 2.932 90 H HA 0.663 5.219 4.556 0.001 0.000 0.307 90 H C -1.293 173.960 175.328 -0.125 0.000 1.391 90 H CA -0.877 55.157 56.048 -0.024 0.000 1.130 90 H CB 0.955 30.699 29.762 -0.030 0.000 1.836 90 H HN -0.036 nan 8.280 nan 0.000 0.522 91 A N 0.950 123.715 122.820 -0.091 0.000 2.317 91 A HA 0.480 4.801 4.320 0.001 0.000 0.327 91 A C -0.460 177.078 177.584 -0.076 0.000 1.178 91 A CA -0.637 51.150 52.037 -0.417 0.000 0.817 91 A CB 1.075 19.481 19.000 -0.989 0.000 1.189 91 A HN 0.635 nan 8.150 nan 0.000 0.489 92 E N 0.961 121.183 120.200 0.037 0.000 2.222 92 E HA 0.546 4.896 4.350 0.001 0.000 0.267 92 E C -1.535 175.114 176.600 0.082 0.000 0.884 92 E CA -0.665 55.764 56.400 0.049 0.000 0.764 92 E CB 2.421 32.164 29.700 0.072 0.000 1.169 92 E HN 0.370 nan 8.360 nan 0.000 0.413 93 V N 3.473 123.439 119.914 0.087 0.000 2.443 93 V HA 0.332 4.452 4.120 0.001 0.000 0.293 93 V C -0.609 175.635 176.094 0.249 0.000 1.021 93 V CA -0.743 61.656 62.300 0.165 0.000 0.848 93 V CB 1.755 33.668 31.823 0.150 0.000 0.998 93 V HN 0.396 nan 8.190 nan 0.000 0.424 94 V N 6.540 126.611 119.914 0.262 0.000 2.487 94 V HA 0.737 4.858 4.120 0.001 0.000 0.298 94 V C -0.662 175.650 176.094 0.364 0.000 1.028 94 V CA -0.564 61.881 62.300 0.242 0.000 0.860 94 V CB 1.448 33.370 31.823 0.165 0.000 0.991 94 V HN 0.820 nan 8.190 nan 0.000 0.427 95 F N 0.850 120.874 119.950 0.124 0.000 2.654 95 F HA 0.726 5.254 4.527 0.001 0.000 0.308 95 F C -0.348 175.509 175.800 0.096 0.000 1.108 95 F CA -0.949 57.104 58.000 0.089 0.000 0.957 95 F CB 1.123 40.149 39.000 0.043 0.000 1.309 95 F HN 0.258 nan 8.300 nan 0.000 0.446 96 T N 2.232 116.883 114.554 0.161 0.000 2.832 96 T HA 0.677 5.027 4.350 0.001 0.000 0.296 96 T C -0.107 174.673 174.700 0.133 0.000 0.968 96 T CA 0.106 62.244 62.100 0.064 0.000 1.107 96 T CB 0.934 69.841 68.868 0.066 0.000 0.916 96 T HN 0.929 nan 8.240 nan 0.000 0.517 97 A N 3.451 126.270 122.820 -0.003 0.000 2.350 97 A HA 0.671 4.991 4.320 0.001 0.000 0.324 97 A C 0.571 178.117 177.584 -0.063 0.000 1.118 97 A CA -0.888 51.087 52.037 -0.103 0.000 0.783 97 A CB 0.482 19.151 19.000 -0.551 0.000 1.236 97 A HN 0.844 nan 8.150 nan 0.000 0.457 98 N N 0.889 119.645 118.700 0.092 0.000 2.741 98 N HA -0.183 4.557 4.740 0.001 0.000 0.250 98 N C 0.314 175.840 175.510 0.027 0.000 1.115 98 N CA 1.282 54.356 53.050 0.041 0.000 0.724 98 N CB -0.859 37.562 38.487 -0.110 0.000 1.090 98 N HN 0.935 nan 8.380 nan 0.000 0.558 99 D N -0.269 120.163 120.400 0.053 0.000 2.312 99 D HA -0.047 4.594 4.640 0.001 0.000 0.211 99 D C 0.758 177.077 176.300 0.031 0.000 0.964 99 D CA 1.068 55.087 54.000 0.032 0.000 0.877 99 D CB -0.254 40.569 40.800 0.038 0.000 0.924 99 D HN 0.359 nan 8.370 nan 0.000 0.515 100 S N -0.767 114.959 115.700 0.043 0.000 2.661 100 S HA 0.588 5.058 4.470 0.001 0.000 0.245 100 S C 0.644 175.260 174.600 0.027 0.000 1.117 100 S CA -0.276 57.942 58.200 0.030 0.000 1.091 100 S CB 0.613 63.830 63.200 0.029 0.000 0.887 100 S HN 0.630 nan 8.310 nan 0.000 0.491 101 G N 1.710 110.527 108.800 0.028 0.000 2.515 101 G HA2 0.121 4.081 3.960 0.001 0.000 0.686 101 G HA3 0.121 4.081 3.960 0.001 0.000 0.686 101 G C -3.592 171.330 174.900 0.036 0.000 1.274 101 G CA -1.212 43.904 45.100 0.026 0.000 0.874 101 G HN 0.188 nan 8.290 nan 0.000 0.631 102 P HA 0.444 nan 4.420 nan 0.000 0.271 102 P C -0.197 177.132 177.300 0.048 0.000 1.216 102 P CA -0.011 63.127 63.100 0.065 0.000 0.771 102 P CB 0.650 32.393 31.700 0.072 0.000 0.864 103 R N 2.424 122.963 120.500 0.065 0.000 2.867 103 R HA 0.514 4.855 4.340 0.001 0.000 0.268 103 R C 0.028 176.250 176.300 -0.130 0.000 1.014 103 R CA -0.943 55.077 56.100 -0.133 0.000 0.946 103 R CB 1.913 31.985 30.300 -0.379 0.000 1.208 103 R HN 0.465 nan 8.270 nan 0.000 0.477 104 R N 1.123 121.473 120.500 -0.249 0.000 2.460 104 R HA 0.429 4.770 4.340 0.001 0.000 0.303 104 R C -0.870 175.239 176.300 -0.318 0.000 0.968 104 R CA -0.515 55.510 56.100 -0.125 0.000 0.889 104 R CB 1.171 31.439 30.300 -0.053 0.000 1.123 104 R HN 0.464 nan 8.270 nan 0.000 0.455 105 Y N 0.293 120.616 120.300 0.038 0.000 2.350 105 Y HA 0.265 4.815 4.550 0.001 0.000 0.338 105 Y C 0.111 175.959 175.900 -0.086 0.000 0.961 105 Y CA -0.629 57.453 58.100 -0.031 0.000 1.100 105 Y CB 2.510 40.964 38.460 -0.010 0.000 1.179 105 Y HN 0.408 nan 8.280 nan 0.000 0.454 106 T N 5.354 119.917 114.554 0.015 0.000 2.770 106 T HA 0.494 4.844 4.350 0.001 0.000 0.283 106 T C -0.470 174.194 174.700 -0.059 0.000 0.988 106 T CA -0.519 61.560 62.100 -0.035 0.000 0.957 106 T CB 0.384 69.225 68.868 -0.045 0.000 0.930 106 T HN 0.263 nan 8.240 nan 0.000 0.443 107 I N 3.336 123.856 120.570 -0.082 0.000 2.330 107 I HA 0.563 4.733 4.170 0.001 0.000 0.289 107 I C 0.383 176.456 176.117 -0.073 0.000 1.001 107 I CA -0.974 60.269 61.300 -0.095 0.000 1.193 107 I CB 0.670 38.608 38.000 -0.103 0.000 1.345 107 I HN 0.642 nan 8.210 nan 0.000 0.461 108 A N 5.552 128.340 122.820 -0.053 0.000 2.324 108 A HA 0.924 5.245 4.320 0.001 0.000 0.330 108 A C -0.345 177.225 177.584 -0.022 0.000 1.165 108 A CA -0.494 51.517 52.037 -0.042 0.000 0.813 108 A CB 1.414 20.396 19.000 -0.029 0.000 1.197 108 A HN 0.815 nan 8.150 nan 0.000 0.484 109 A N 1.425 124.228 122.820 -0.029 0.000 2.393 109 A HA 0.685 5.006 4.320 0.001 0.000 0.306 109 A C -1.279 176.312 177.584 0.012 0.000 1.050 109 A CA -0.442 51.596 52.037 0.003 0.000 0.724 109 A CB 1.207 20.184 19.000 -0.039 0.000 1.248 109 A HN 1.534 nan 8.150 nan 0.000 0.424 110 L N 2.894 124.160 121.223 0.071 0.000 2.313 110 L HA 0.703 5.044 4.340 0.001 0.000 0.283 110 L C -1.226 175.747 176.870 0.171 0.000 1.013 110 L CA -0.260 54.634 54.840 0.090 0.000 0.816 110 L CB 0.983 43.093 42.059 0.086 0.000 1.236 110 L HN 0.617 nan 8.230 nan 0.000 0.419 111 L N 4.450 125.792 121.223 0.199 0.000 2.329 111 L HA 0.707 5.048 4.340 0.001 0.000 0.279 111 L C -0.141 177.061 176.870 0.553 0.000 1.014 111 L CA -0.387 54.680 54.840 0.378 0.000 0.814 111 L CB 1.793 44.046 42.059 0.323 0.000 1.257 111 L HN 0.644 nan 8.230 nan 0.000 0.424 112 S N 1.716 117.706 115.700 0.482 0.000 2.632 112 S HA 0.453 4.923 4.470 0.001 0.000 0.289 112 S C -2.115 172.404 174.600 -0.135 0.000 1.115 112 S CA -0.964 57.360 58.200 0.206 0.000 0.889 112 S CB 2.398 65.671 63.200 0.122 0.000 1.116 112 S HN 0.354 nan 8.310 nan 0.000 0.486 113 P HA -0.046 nan 4.420 nan 0.000 0.216 113 P C 0.109 177.227 177.300 -0.302 0.000 1.150 113 P CA 1.378 63.992 63.100 -0.811 0.000 0.837 113 P CB 0.048 31.404 31.700 -0.574 0.000 0.786 114 Y N -2.253 118.003 120.300 -0.073 0.000 2.531 114 Y HA 0.408 4.959 4.550 0.001 0.000 0.249 114 Y C 0.921 176.910 175.900 0.148 0.000 1.168 114 Y CA -0.046 58.058 58.100 0.006 0.000 1.226 114 Y CB 0.575 38.950 38.460 -0.142 0.000 1.177 114 Y HN -0.158 nan 8.280 nan 0.000 0.527 115 S N -0.282 115.598 115.700 0.301 0.000 2.607 115 S HA 0.709 5.179 4.470 0.001 0.000 0.273 115 S C -1.761 172.987 174.600 0.247 0.000 1.148 115 S CA -0.475 57.854 58.200 0.215 0.000 0.833 115 S CB 1.119 64.379 63.200 0.101 0.000 1.130 115 S HN 0.171 nan 8.310 nan 0.000 0.470 116 Y N -0.737 119.593 120.300 0.050 0.000 2.624 116 Y HA 0.825 5.375 4.550 0.001 0.000 0.334 116 Y C -0.753 175.154 175.900 0.012 0.000 1.155 116 Y CA -0.907 57.212 58.100 0.031 0.000 1.046 116 Y CB 0.996 39.454 38.460 -0.003 0.000 1.316 116 Y HN 0.551 nan 8.280 nan 0.000 0.457 117 S N 0.632 116.452 115.700 0.200 0.000 2.542 117 S HA 0.788 5.259 4.470 0.001 0.000 0.293 117 S C -1.327 173.379 174.600 0.177 0.000 1.089 117 S CA -0.263 58.002 58.200 0.108 0.000 0.961 117 S CB 1.887 65.124 63.200 0.061 0.000 1.062 117 S HN 1.012 nan 8.310 nan 0.000 0.483 118 T N 2.028 116.661 114.554 0.131 0.000 2.909 118 T HA 0.762 5.113 4.350 0.001 0.000 0.299 118 T C -1.324 173.403 174.700 0.046 0.000 1.073 118 T CA -0.203 61.956 62.100 0.097 0.000 0.999 118 T CB 1.604 70.544 68.868 0.121 0.000 1.098 118 T HN 0.658 nan 8.240 nan 0.000 0.477 119 T N 2.047 116.611 114.554 0.016 0.000 2.883 119 T HA 0.810 5.160 4.350 0.001 0.000 0.301 119 T C -1.207 173.474 174.700 -0.031 0.000 1.158 119 T CA -0.718 61.380 62.100 -0.002 0.000 1.007 119 T CB 1.670 70.538 68.868 0.000 0.000 1.186 119 T HN 0.886 nan 8.240 nan 0.000 0.499 120 A N 1.309 124.107 122.820 -0.037 0.000 2.371 120 A HA 0.787 5.108 4.320 0.001 0.000 0.311 120 A C -0.917 176.645 177.584 -0.037 0.000 1.068 120 A CA -0.650 51.352 52.037 -0.059 0.000 0.744 120 A CB 1.194 20.138 19.000 -0.093 0.000 1.239 120 A HN 0.649 nan 8.150 nan 0.000 0.435 121 V N 2.866 122.755 119.914 -0.042 0.000 2.370 121 V HA 0.440 4.560 4.120 0.001 0.000 0.283 121 V C -0.434 175.613 176.094 -0.079 0.000 1.023 121 V CA -0.406 61.865 62.300 -0.047 0.000 0.857 121 V CB 1.313 33.112 31.823 -0.041 0.000 0.985 121 V HN 0.626 nan 8.190 nan 0.000 0.443 122 V N 4.967 124.819 119.914 -0.102 0.000 2.378 122 V HA 0.675 4.795 4.120 0.001 0.000 0.288 122 V C 0.270 176.257 176.094 -0.178 0.000 1.016 122 V CA -0.271 61.900 62.300 -0.216 0.000 0.840 122 V CB 1.857 33.558 31.823 -0.204 0.000 0.994 122 V HN 1.026 nan 8.190 nan 0.000 0.431 123 T N 1.889 116.321 114.554 -0.202 0.000 2.907 123 T HA 0.702 5.052 4.350 0.001 0.000 0.290 123 T C -0.595 174.028 174.700 -0.129 0.000 1.066 123 T CA -0.837 61.188 62.100 -0.126 0.000 1.012 123 T CB 2.362 71.180 68.868 -0.083 0.000 1.184 123 T HN 0.819 nan 8.240 nan 0.000 0.522 124 N N 0.000 118.653 118.700 -0.078 0.000 1.763 124 N HA 0.000 4.740 4.740 0.001 0.000 0.220 124 N CA 0.000 53.015 53.050 -0.058 0.000 0.885 124 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667