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 2g4e_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGASPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.008 174.990 0.030 0.000 1.270 10 C CA 0.000 59.033 59.018 0.024 0.000 1.963 10 C CB 0.000 27.772 27.740 0.053 0.000 2.134 11 P HA 0.168 nan 4.420 nan 0.000 0.240 11 P C -0.118 177.166 177.300 -0.027 0.000 1.190 11 P CA 0.395 63.534 63.100 0.065 0.000 0.781 11 P CB 0.437 32.252 31.700 0.192 0.000 0.931 12 L N 0.177 121.285 121.223 -0.190 0.000 2.504 12 L HA 0.483 4.824 4.340 0.001 0.000 0.265 12 L C -1.057 175.739 176.870 -0.124 0.000 0.975 12 L CA -0.669 54.035 54.840 -0.226 0.000 0.864 12 L CB 1.441 43.124 42.059 -0.625 0.000 1.212 12 L HN -0.250 nan 8.230 nan 0.000 0.416 13 M N 4.184 123.746 119.600 -0.064 0.000 2.662 13 M HA 0.775 5.256 4.480 0.001 0.000 0.310 13 M C -1.110 175.114 176.300 -0.126 0.000 1.204 13 M CA -0.947 54.286 55.300 -0.111 0.000 0.891 13 M CB 2.511 35.068 32.600 -0.072 0.000 1.732 13 M HN 0.232 nan 8.290 nan 0.000 0.467 14 V N 1.394 121.194 119.914 -0.191 0.000 2.638 14 V HA 0.550 4.671 4.120 0.001 0.000 0.306 14 V C -0.812 175.169 176.094 -0.187 0.000 1.052 14 V CA -0.831 61.376 62.300 -0.154 0.000 0.885 14 V CB 2.131 33.872 31.823 -0.138 0.000 0.999 14 V HN 0.731 nan 8.190 nan 0.000 0.424 15 K N 3.200 123.516 120.400 -0.139 0.000 2.426 15 K HA 0.809 5.129 4.320 0.001 0.000 0.254 15 K C -1.879 174.652 176.600 -0.115 0.000 0.936 15 K CA -0.447 55.762 56.287 -0.130 0.000 0.801 15 K CB 2.275 34.719 32.500 -0.093 0.000 1.139 15 K HN 0.501 nan 8.250 nan 0.000 0.424 16 V N 5.448 125.279 119.914 -0.138 0.000 2.540 16 V HA 0.505 4.626 4.120 0.001 0.000 0.302 16 V C -0.458 175.548 176.094 -0.148 0.000 1.035 16 V CA -0.919 61.285 62.300 -0.159 0.000 0.873 16 V CB 1.658 33.332 31.823 -0.249 0.000 0.992 16 V HN 0.683 nan 8.190 nan 0.000 0.428 17 L N 2.962 124.124 121.223 -0.101 0.000 2.342 17 L HA 0.623 4.963 4.340 0.001 0.000 0.271 17 L C -0.661 176.192 176.870 -0.029 0.000 1.008 17 L CA -0.580 54.226 54.840 -0.055 0.000 0.818 17 L CB 2.237 44.294 42.059 -0.004 0.000 1.296 17 L HN 0.579 nan 8.230 nan 0.000 0.427 18 D N 1.514 121.922 120.400 0.014 0.000 2.373 18 D HA 0.307 4.948 4.640 0.001 0.000 0.227 18 D C 0.436 176.853 176.300 0.196 0.000 1.091 18 D CA -0.269 53.806 54.000 0.126 0.000 0.840 18 D CB 2.171 43.052 40.800 0.135 0.000 1.060 18 D HN 0.626 nan 8.370 nan 0.000 0.502 19 A N 3.344 126.322 122.820 0.264 0.000 2.206 19 A HA 0.029 4.350 4.320 0.001 0.000 0.211 19 A C 1.813 179.520 177.584 0.205 0.000 1.158 19 A CA 0.371 52.530 52.037 0.203 0.000 0.761 19 A CB 0.203 19.314 19.000 0.186 0.000 0.801 19 A HN 0.486 nan 8.150 nan 0.000 0.473 20 V N -0.927 119.163 119.914 0.295 0.000 2.685 20 V HA -0.009 4.111 4.120 0.001 0.000 0.244 20 V C 2.290 178.495 176.094 0.185 0.000 1.054 20 V CA 1.491 63.936 62.300 0.242 0.000 1.076 20 V CB -0.438 31.589 31.823 0.340 0.000 0.725 20 V HN 0.513 nan 8.190 nan 0.000 0.467 21 R N -0.180 120.436 120.500 0.193 0.000 2.308 21 R HA 0.296 4.637 4.340 0.001 0.000 0.202 21 R C 1.325 177.683 176.300 0.096 0.000 0.898 21 R CA 0.594 56.773 56.100 0.131 0.000 1.046 21 R CB 0.574 30.951 30.300 0.129 0.000 1.026 21 R HN 0.503 nan 8.270 nan 0.000 0.512 22 G N 2.011 110.871 108.800 0.100 0.000 2.333 22 G HA2 -0.287 3.673 3.960 0.001 0.000 0.296 22 G HA3 -0.287 3.673 3.960 0.001 0.000 0.296 22 G C -0.215 174.718 174.900 0.056 0.000 1.059 22 G CA 0.657 45.800 45.100 0.072 0.000 1.050 22 G HN 0.444 nan 8.290 nan 0.000 0.508 23 S N -1.857 113.877 115.700 0.057 0.000 2.615 23 S HA 0.839 5.309 4.470 0.001 0.000 0.269 23 S C -3.224 171.388 174.600 0.021 0.000 1.161 23 S CA -1.281 56.942 58.200 0.037 0.000 0.817 23 S CB 2.459 65.684 63.200 0.042 0.000 1.131 23 S HN 0.101 nan 8.310 nan 0.000 0.467 24 P HA 0.359 nan 4.420 nan 0.000 0.268 24 P C -0.991 176.276 177.300 -0.054 0.000 1.208 24 P CA -0.081 62.999 63.100 -0.034 0.000 0.777 24 P CB 0.261 31.943 31.700 -0.029 0.000 0.875 25 A N 3.886 126.611 122.820 -0.159 0.000 2.391 25 A HA 0.366 4.687 4.320 0.001 0.000 0.316 25 A C 0.157 177.597 177.584 -0.239 0.000 1.381 25 A CA -0.456 51.376 52.037 -0.341 0.000 0.998 25 A CB -0.871 17.690 19.000 -0.733 0.000 1.147 25 A HN 0.451 nan 8.150 nan 0.000 0.545 26 I N 1.624 122.182 120.570 -0.021 0.000 2.581 26 I HA 0.109 4.279 4.170 0.001 0.000 0.288 26 I C 0.619 176.761 176.117 0.042 0.000 1.047 26 I CA -0.198 61.105 61.300 0.005 0.000 1.374 26 I CB 0.647 38.668 38.000 0.035 0.000 1.423 26 I HN 0.901 nan 8.210 nan 0.000 0.549 27 N N 1.818 120.513 118.700 -0.009 0.000 2.735 27 N HA -0.143 4.598 4.740 0.001 0.000 0.248 27 N C -0.904 174.606 175.510 0.000 0.000 1.083 27 N CA -0.201 52.850 53.050 0.001 0.000 0.703 27 N CB -0.815 37.689 38.487 0.028 0.000 1.005 27 N HN 0.207 nan 8.380 nan 0.000 0.550 28 V N 0.905 120.769 119.914 -0.083 0.000 2.385 28 V HA 0.524 4.645 4.120 0.001 0.000 0.269 28 V C 0.869 176.901 176.094 -0.103 0.000 1.043 28 V CA -0.441 61.785 62.300 -0.123 0.000 0.906 28 V CB 1.241 32.885 31.823 -0.298 0.000 0.995 28 V HN 0.334 nan 8.190 nan 0.000 0.467 29 A N 5.635 128.421 122.820 -0.056 0.000 2.440 29 A HA 0.603 4.924 4.320 0.001 0.000 0.251 29 A C -0.303 177.221 177.584 -0.100 0.000 1.089 29 A CA -0.136 51.851 52.037 -0.082 0.000 0.779 29 A CB 0.387 19.387 19.000 -0.000 0.000 1.022 29 A HN 0.725 nan 8.150 nan 0.000 0.492 30 V N 4.618 124.403 119.914 -0.214 0.000 2.577 30 V HA 0.366 4.487 4.120 0.001 0.000 0.303 30 V C -0.591 175.301 176.094 -0.337 0.000 1.042 30 V CA -0.597 61.596 62.300 -0.178 0.000 0.872 30 V CB 1.585 33.316 31.823 -0.153 0.000 0.998 30 V HN 0.951 nan 8.190 nan 0.000 0.423 31 H N 2.943 121.929 119.070 -0.140 0.000 2.489 31 H HA 0.623 5.179 4.556 0.001 0.000 0.343 31 H C -1.044 174.085 175.328 -0.331 0.000 1.086 31 H CA -0.460 55.420 56.048 -0.280 0.000 1.198 31 H CB 2.547 32.140 29.762 -0.282 0.000 1.490 31 H HN 0.406 nan 8.280 nan 0.000 0.504 32 V N 4.999 124.734 119.914 -0.298 0.000 2.459 32 V HA 0.340 4.461 4.120 0.001 0.000 0.295 32 V C -0.491 175.457 176.094 -0.242 0.000 1.029 32 V CA -0.524 61.726 62.300 -0.083 0.000 0.874 32 V CB 0.989 32.933 31.823 0.203 0.000 0.985 32 V HN 0.487 nan 8.190 nan 0.000 0.438 33 F N 2.853 122.923 119.950 0.200 0.000 2.593 33 F HA 0.783 5.311 4.527 0.001 0.000 0.320 33 F C 0.106 176.068 175.800 0.269 0.000 1.060 33 F CA -0.903 57.244 58.000 0.245 0.000 0.940 33 F CB 2.033 41.117 39.000 0.140 0.000 1.268 33 F HN 0.339 nan 8.300 nan 0.000 0.475 34 R N 1.712 122.479 120.500 0.445 0.000 2.538 34 R HA 0.324 4.664 4.340 0.001 0.000 0.292 34 R C -1.171 175.119 176.300 -0.018 0.000 1.008 34 R CA -0.813 55.267 56.100 -0.033 0.000 0.896 34 R CB 1.447 31.453 30.300 -0.490 0.000 1.187 34 R HN 0.679 nan 8.270 nan 0.000 0.440 35 K N 2.918 123.131 120.400 -0.312 0.000 2.453 35 K HA 0.093 4.414 4.320 0.001 0.000 0.280 35 K C -0.305 176.082 176.600 -0.354 0.000 1.045 35 K CA 0.356 56.270 56.287 -0.623 0.000 1.059 35 K CB 0.690 32.694 32.500 -0.828 0.000 0.901 35 K HN 0.667 nan 8.250 nan 0.000 0.475 36 A N 3.315 125.970 122.820 -0.274 0.000 2.240 36 A HA 0.439 4.759 4.320 0.001 0.000 0.292 36 A C 1.177 178.657 177.584 -0.174 0.000 1.121 36 A CA 0.381 52.318 52.037 -0.168 0.000 0.851 36 A CB 0.523 19.464 19.000 -0.098 0.000 1.167 36 A HN 0.873 nan 8.150 nan 0.000 0.503 37 A N -0.035 122.714 122.820 -0.119 0.000 1.940 37 A HA -0.144 4.177 4.320 0.001 0.000 0.219 37 A C 1.188 178.707 177.584 -0.109 0.000 1.176 37 A CA 2.152 54.126 52.037 -0.104 0.000 0.631 37 A CB -0.774 18.183 19.000 -0.071 0.000 0.814 37 A HN 0.876 nan 8.150 nan 0.000 0.446 38 D N -2.002 118.335 120.400 -0.105 0.000 2.352 38 D HA 0.204 4.845 4.640 0.001 0.000 0.236 38 D C -0.069 176.147 176.300 -0.139 0.000 1.148 38 D CA 0.391 54.331 54.000 -0.100 0.000 0.844 38 D CB -0.448 40.309 40.800 -0.072 0.000 0.933 38 D HN 0.330 nan 8.370 nan 0.000 0.507 39 D N -1.534 118.747 120.400 -0.198 0.000 3.077 39 D HA -0.165 4.476 4.640 0.001 0.000 0.217 39 D C -0.645 175.442 176.300 -0.355 0.000 1.162 39 D CA 1.260 55.090 54.000 -0.284 0.000 0.943 39 D CB -1.304 39.370 40.800 -0.210 0.000 1.122 39 D HN 0.285 nan 8.370 nan 0.000 0.413 40 T N -0.625 113.765 114.554 -0.274 0.000 2.909 40 T HA 0.362 4.713 4.350 0.001 0.000 0.289 40 T C 0.013 174.554 174.700 -0.264 0.000 1.005 40 T CA -0.235 61.738 62.100 -0.212 0.000 1.084 40 T CB 0.585 69.405 68.868 -0.081 0.000 0.975 40 T HN 0.099 nan 8.240 nan 0.000 0.509 41 W N 2.609 123.869 121.300 -0.067 0.000 2.387 41 W HA 0.316 4.976 4.660 0.001 0.000 0.310 41 W C 0.832 177.383 176.519 0.054 0.000 1.181 41 W CA -0.446 56.865 57.345 -0.056 0.000 1.333 41 W CB 0.338 29.664 29.460 -0.224 0.000 1.286 41 W HN 0.551 nan 8.180 nan 0.000 0.455 42 E N 4.754 125.169 120.200 0.358 0.000 2.191 42 E HA 0.271 4.622 4.350 0.001 0.000 0.278 42 E C -2.178 174.704 176.600 0.469 0.000 0.972 42 E CA -2.366 54.226 56.400 0.320 0.000 0.804 42 E CB 1.389 31.192 29.700 0.171 0.000 1.110 42 E HN -0.036 nan 8.360 nan 0.000 0.394 43 P HA -0.054 nan 4.420 nan 0.000 0.263 43 P C -0.806 176.599 177.300 0.176 0.000 1.195 43 P CA 0.467 63.694 63.100 0.212 0.000 0.762 43 P CB 0.293 32.074 31.700 0.135 0.000 0.799 44 F N 4.069 123.991 119.950 -0.047 0.000 2.537 44 F HA 0.583 5.110 4.527 0.001 0.000 0.277 44 F C 0.257 176.049 175.800 -0.013 0.000 1.013 44 F CA 0.659 58.685 58.000 0.042 0.000 1.332 44 F CB 0.277 39.384 39.000 0.178 0.000 1.108 44 F HN 0.372 nan 8.300 nan 0.000 0.679 45 A N -0.425 122.284 122.820 -0.185 0.000 2.567 45 A HA 0.630 4.950 4.320 0.001 0.000 0.291 45 A C -1.148 176.301 177.584 -0.226 0.000 1.048 45 A CA 0.019 51.883 52.037 -0.287 0.000 0.661 45 A CB 0.450 19.224 19.000 -0.377 0.000 1.288 45 A HN 0.594 nan 8.150 nan 0.000 0.424 46 S N -0.743 114.808 115.700 -0.247 0.000 2.588 46 S HA 0.972 5.443 4.470 0.001 0.000 0.269 46 S C -0.186 174.250 174.600 -0.275 0.000 1.157 46 S CA 0.098 58.099 58.200 -0.332 0.000 0.824 46 S CB 1.188 64.087 63.200 -0.501 0.000 1.126 46 S HN 2.684 nan 8.310 nan 0.000 0.464 47 G N 0.367 108.989 108.800 -0.296 0.000 2.490 47 G HA2 0.686 4.646 3.960 0.001 0.000 0.308 47 G HA3 0.686 4.646 3.960 0.001 0.000 0.308 47 G C -2.294 172.485 174.900 -0.202 0.000 1.286 47 G CA -0.801 44.174 45.100 -0.208 0.000 0.825 47 G HN 1.058 nan 8.290 nan 0.000 0.479 48 K N -0.889 119.424 120.400 -0.145 0.000 2.502 48 K HA 0.688 5.009 4.320 0.001 0.000 0.257 48 K C -0.316 176.217 176.600 -0.112 0.000 0.938 48 K CA -0.748 55.464 56.287 -0.124 0.000 0.819 48 K CB 1.887 34.332 32.500 -0.091 0.000 1.333 48 K HN 0.797 nan 8.250 nan 0.000 0.434 49 T N -0.737 113.744 114.554 -0.121 0.000 2.898 49 T HA 0.182 4.533 4.350 0.001 0.000 0.301 49 T C 0.692 175.344 174.700 -0.080 0.000 1.049 49 T CA -0.392 61.636 62.100 -0.120 0.000 1.095 49 T CB 0.823 69.601 68.868 -0.150 0.000 0.976 49 T HN 0.705 nan 8.240 nan 0.000 0.539 50 S N 1.441 117.104 115.700 -0.063 0.000 2.623 50 S HA 0.291 4.762 4.470 0.001 0.000 0.278 50 S C 1.085 175.668 174.600 -0.028 0.000 1.148 50 S CA -0.879 57.301 58.200 -0.032 0.000 1.028 50 S CB 0.242 63.437 63.200 -0.008 0.000 1.145 50 S HN 0.789 nan 8.310 nan 0.000 0.523 51 E N 0.748 120.940 120.200 -0.013 0.000 2.265 51 E HA -0.091 4.259 4.350 0.001 0.000 0.196 51 E C 1.608 178.202 176.600 -0.009 0.000 0.996 51 E CA 1.192 57.587 56.400 -0.008 0.000 0.832 51 E CB -0.201 29.498 29.700 -0.001 0.000 0.756 51 E HN 0.710 nan 8.360 nan 0.000 0.491 52 S N -1.060 114.634 115.700 -0.010 0.000 2.577 52 S HA 0.228 4.698 4.470 0.001 0.000 0.219 52 S C 1.477 176.057 174.600 -0.033 0.000 0.962 52 S CA 0.161 58.355 58.200 -0.009 0.000 0.921 52 S CB 0.608 63.816 63.200 0.012 0.000 0.789 52 S HN 0.312 nan 8.310 nan 0.000 0.497 53 G N 0.797 109.563 108.800 -0.057 0.000 2.155 53 G HA2 -0.240 3.720 3.960 0.001 0.000 0.257 53 G HA3 -0.240 3.720 3.960 0.001 0.000 0.257 53 G C -0.312 174.514 174.900 -0.124 0.000 0.983 53 G CA 0.316 45.355 45.100 -0.100 0.000 0.676 53 G HN 0.638 nan 8.290 nan 0.000 0.528 54 E N -0.880 119.250 120.200 -0.117 0.000 2.202 54 E HA 0.666 5.016 4.350 0.001 0.000 0.272 54 E C -0.821 175.617 176.600 -0.269 0.000 0.951 54 E CA -1.095 55.178 56.400 -0.212 0.000 0.813 54 E CB 2.251 31.842 29.700 -0.182 0.000 1.151 54 E HN 0.202 nan 8.360 nan 0.000 0.398 55 L N 3.357 124.342 121.223 -0.396 0.000 2.372 55 L HA 0.323 4.664 4.340 0.001 0.000 0.273 55 L C -1.356 175.270 176.870 -0.407 0.000 0.989 55 L CA -0.344 54.312 54.840 -0.305 0.000 0.841 55 L CB 0.603 42.536 42.059 -0.210 0.000 1.225 55 L HN 0.548 nan 8.230 nan 0.000 0.414 56 H N 3.133 122.161 119.070 -0.070 0.000 2.737 56 H HA 0.610 5.166 4.556 0.001 0.000 0.358 56 H C 0.752 176.036 175.328 -0.074 0.000 1.187 56 H CA -0.157 55.851 56.048 -0.067 0.000 1.221 56 H CB 2.015 31.745 29.762 -0.053 0.000 1.799 56 H HN 0.750 nan 8.280 nan 0.000 0.568 57 G N 0.690 109.530 108.800 0.067 0.000 2.143 57 G HA2 -0.271 3.689 3.960 0.001 0.000 0.248 57 G HA3 -0.271 3.689 3.960 0.001 0.000 0.248 57 G C 1.130 175.996 174.900 -0.056 0.000 0.991 57 G CA 0.589 45.687 45.100 -0.003 0.000 0.689 57 G HN 0.533 nan 8.290 nan 0.000 0.522 58 L N -0.955 120.221 121.223 -0.078 0.000 2.046 58 L HA 0.135 4.476 4.340 0.001 0.000 0.208 58 L C 1.786 178.569 176.870 -0.145 0.000 1.077 58 L CA 2.147 56.916 54.840 -0.118 0.000 0.747 58 L CB -0.183 41.808 42.059 -0.113 0.000 0.896 58 L HN 0.498 nan 8.230 nan 0.000 0.432 59 T N -2.467 112.022 114.554 -0.107 0.000 2.681 59 T HA 0.423 4.773 4.350 0.001 0.000 0.296 59 T C -0.794 173.900 174.700 -0.009 0.000 1.157 59 T CA -0.193 61.861 62.100 -0.075 0.000 1.025 59 T CB 1.662 70.572 68.868 0.070 0.000 1.441 59 T HN 0.191 nan 8.240 nan 0.000 0.504 60 T N -0.792 113.803 114.554 0.068 0.000 2.940 60 T HA 0.533 4.883 4.350 0.001 0.000 0.288 60 T C 0.963 175.772 174.700 0.181 0.000 1.045 60 T CA -0.692 61.461 62.100 0.088 0.000 1.018 60 T CB 1.562 70.470 68.868 0.066 0.000 1.151 60 T HN 0.670 nan 8.240 nan 0.000 0.529 61 E N 0.457 120.753 120.200 0.160 0.000 2.077 61 E HA -0.184 4.167 4.350 0.001 0.000 0.193 61 E C 1.802 178.524 176.600 0.204 0.000 0.989 61 E CA 1.174 57.698 56.400 0.206 0.000 0.800 61 E CB -0.049 29.736 29.700 0.141 0.000 0.746 61 E HN 0.768 nan 8.360 nan 0.000 0.452 62 E N 0.788 121.079 120.200 0.152 0.000 2.077 62 E HA -0.225 4.125 4.350 0.001 0.000 0.193 62 E C 2.146 178.852 176.600 0.176 0.000 0.989 62 E CA 1.106 57.586 56.400 0.132 0.000 0.800 62 E CB 0.052 29.808 29.700 0.093 0.000 0.746 62 E HN 0.261 nan 8.360 nan 0.000 0.452 63 E N -0.234 120.101 120.200 0.225 0.000 2.158 63 E HA -0.127 4.224 4.350 0.001 0.000 0.191 63 E C 0.269 177.191 176.600 0.537 0.000 0.982 63 E CA 0.025 56.612 56.400 0.311 0.000 0.823 63 E CB 0.060 29.895 29.700 0.225 0.000 0.766 63 E HN 0.046 nan 8.360 nan 0.000 0.468 64 F N 3.561 123.704 119.950 0.322 0.000 2.679 64 F HA 0.130 4.657 4.527 0.001 0.000 0.351 64 F C 0.040 175.917 175.800 0.128 0.000 1.279 64 F CA -0.971 57.163 58.000 0.224 0.000 1.227 64 F CB -0.389 38.682 39.000 0.118 0.000 1.623 64 F HN -0.180 nan 8.300 nan 0.000 0.666 65 V N 1.054 121.008 119.914 0.067 0.000 3.403 65 V HA 0.411 4.532 4.120 0.001 0.000 0.305 65 V C 0.533 176.533 176.094 -0.156 0.000 1.060 65 V CA -1.182 61.092 62.300 -0.043 0.000 1.053 65 V CB 0.550 32.389 31.823 0.026 0.000 1.198 65 V HN 0.431 nan 8.190 nan 0.000 0.447 66 E N 0.364 120.494 120.200 -0.116 0.000 2.467 66 E HA 0.450 4.800 4.350 0.001 0.000 0.264 66 E C 0.272 176.793 176.600 -0.131 0.000 1.020 66 E CA 1.153 57.485 56.400 -0.114 0.000 0.945 66 E CB 0.516 30.172 29.700 -0.073 0.000 0.942 66 E HN 1.215 nan 8.360 nan 0.000 0.449 67 G N 1.296 110.009 108.800 -0.145 0.000 2.337 67 G HA2 0.175 4.136 3.960 0.001 0.000 0.298 67 G HA3 0.175 4.136 3.960 0.001 0.000 0.298 67 G C -1.377 173.345 174.900 -0.296 0.000 1.335 67 G CA -1.063 43.859 45.100 -0.297 0.000 0.875 67 G HN 0.395 nan 8.290 nan 0.000 0.579 68 I N 1.107 121.458 120.570 -0.364 0.000 2.312 68 I HA 0.407 4.578 4.170 0.001 0.000 0.290 68 I C -0.695 175.272 176.117 -0.249 0.000 1.008 68 I CA -0.590 60.581 61.300 -0.215 0.000 1.226 68 I CB 0.964 38.890 38.000 -0.124 0.000 1.371 68 I HN 0.374 nan 8.210 nan 0.000 0.468 69 Y N 5.062 125.174 120.300 -0.314 0.000 2.457 69 Y HA 0.481 5.032 4.550 0.001 0.000 0.333 69 Y C 0.144 175.946 175.900 -0.164 0.000 1.119 69 Y CA -0.798 57.153 58.100 -0.248 0.000 1.143 69 Y CB 1.608 39.711 38.460 -0.596 0.000 1.230 69 Y HN 0.392 nan 8.280 nan 0.000 0.469 70 K N 1.568 121.997 120.400 0.048 0.000 2.502 70 K HA 0.626 4.946 4.320 0.001 0.000 0.254 70 K C -2.134 174.513 176.600 0.078 0.000 0.947 70 K CA -0.516 55.688 56.287 -0.138 0.000 0.834 70 K CB 1.123 33.117 32.500 -0.843 0.000 1.112 70 K HN 0.518 nan 8.250 nan 0.000 0.427 71 V N 4.635 124.631 119.914 0.136 0.000 2.333 71 V HA 0.215 4.335 4.120 0.001 0.000 0.274 71 V C -0.417 175.720 176.094 0.071 0.000 1.028 71 V CA -0.540 61.838 62.300 0.129 0.000 0.851 71 V CB 1.049 32.974 31.823 0.170 0.000 1.000 71 V HN 0.787 nan 8.190 nan 0.000 0.456 72 E N 5.448 125.686 120.200 0.063 0.000 2.081 72 E HA 0.446 4.797 4.350 0.001 0.000 0.276 72 E C -0.771 175.831 176.600 0.004 0.000 0.950 72 E CA -0.350 56.049 56.400 -0.003 0.000 0.776 72 E CB 1.813 31.452 29.700 -0.101 0.000 1.094 72 E HN 0.580 nan 8.360 nan 0.000 0.402 73 I N 3.185 123.747 120.570 -0.012 0.000 2.297 73 I HA 0.063 4.233 4.170 0.001 0.000 0.291 73 I C -0.026 176.098 176.117 0.012 0.000 1.033 73 I CA -0.571 60.703 61.300 -0.042 0.000 1.253 73 I CB 0.766 38.697 38.000 -0.116 0.000 1.396 73 I HN 0.297 nan 8.210 nan 0.000 0.476 74 D N 5.495 125.920 120.400 0.042 0.000 2.662 74 D HA -0.023 4.617 4.640 0.001 0.000 0.228 74 D C 1.750 178.100 176.300 0.084 0.000 1.093 74 D CA 0.161 54.221 54.000 0.100 0.000 1.075 74 D CB 0.377 41.247 40.800 0.117 0.000 1.122 74 D HN 0.638 nan 8.370 nan 0.000 0.475 75 T N -1.475 113.131 114.554 0.087 0.000 2.777 75 T HA -0.231 4.120 4.350 0.001 0.000 0.266 75 T C 1.794 176.674 174.700 0.300 0.000 1.040 75 T CA 0.881 63.061 62.100 0.134 0.000 1.141 75 T CB 0.108 69.075 68.868 0.166 0.000 0.868 75 T HN 0.258 nan 8.240 nan 0.000 0.444 76 K N 1.122 121.680 120.400 0.264 0.000 2.032 76 K HA -0.118 4.202 4.320 0.001 0.000 0.209 76 K C 2.531 179.255 176.600 0.208 0.000 1.048 76 K CA 1.778 58.215 56.287 0.250 0.000 0.927 76 K CB -0.509 32.071 32.500 0.134 0.000 0.712 76 K HN 0.347 nan 8.250 nan 0.000 0.441 77 S N -0.087 115.704 115.700 0.152 0.000 2.383 77 S HA -0.180 4.290 4.470 0.001 0.000 0.229 77 S C 1.601 176.260 174.600 0.098 0.000 1.030 77 S CA 1.337 59.603 58.200 0.110 0.000 1.002 77 S CB -0.517 62.739 63.200 0.093 0.000 0.829 77 S HN 0.480 nan 8.310 nan 0.000 0.467 78 Y N 0.692 120.966 120.300 -0.044 0.000 2.145 78 Y HA -0.178 4.373 4.550 0.001 0.000 0.286 78 Y C 1.851 177.653 175.900 -0.162 0.000 1.145 78 Y CA 1.306 59.302 58.100 -0.173 0.000 1.148 78 Y CB -0.562 37.688 38.460 -0.349 0.000 0.981 78 Y HN 0.274 nan 8.280 nan 0.000 0.507 79 W N 0.900 122.192 121.300 -0.013 0.000 2.381 79 W HA -0.094 4.567 4.660 0.001 0.000 0.301 79 W C 2.428 178.885 176.519 -0.103 0.000 1.205 79 W CA 1.315 58.597 57.345 -0.104 0.000 1.285 79 W CB -0.208 29.290 29.460 0.064 0.000 1.133 79 W HN -0.122 nan 8.180 nan 0.000 0.521 80 K N 0.219 120.729 120.400 0.183 0.000 2.074 80 K HA -0.182 4.139 4.320 0.001 0.000 0.209 80 K C 2.164 178.782 176.600 0.029 0.000 1.048 80 K CA 1.608 57.953 56.287 0.097 0.000 0.926 80 K CB -0.647 31.901 32.500 0.079 0.000 0.713 80 K HN 0.121 nan 8.250 nan 0.000 0.444 81 A N 0.806 123.611 122.820 -0.025 0.000 2.121 81 A HA -0.060 4.260 4.320 0.001 0.000 0.218 81 A C 1.716 179.246 177.584 -0.090 0.000 1.154 81 A CA 1.069 53.071 52.037 -0.059 0.000 0.679 81 A CB -0.282 18.671 19.000 -0.079 0.000 0.795 81 A HN 0.193 nan 8.150 nan 0.000 0.458 82 L N -1.577 119.575 121.223 -0.119 0.000 2.769 82 L HA 0.302 4.643 4.340 0.001 0.000 0.240 82 L C 1.427 178.303 176.870 0.010 0.000 1.163 82 L CA 0.429 55.210 54.840 -0.097 0.000 0.962 82 L CB 0.167 42.096 42.059 -0.218 0.000 1.258 82 L HN 0.495 nan 8.230 nan 0.000 0.513 83 G N 0.348 109.166 108.800 0.031 0.000 2.143 83 G HA2 -0.236 3.724 3.960 0.001 0.000 0.249 83 G HA3 -0.236 3.724 3.960 0.001 0.000 0.249 83 G C 0.260 175.208 174.900 0.079 0.000 0.981 83 G CA 0.137 45.267 45.100 0.050 0.000 0.665 83 G HN 0.492 nan 8.290 nan 0.000 0.528 84 A N -0.616 122.283 122.820 0.131 0.000 2.269 84 A HA 0.876 5.197 4.320 0.001 0.000 0.327 84 A C 0.522 178.166 177.584 0.099 0.000 1.112 84 A CA 0.350 52.460 52.037 0.123 0.000 0.865 84 A CB 1.367 20.475 19.000 0.180 0.000 1.227 84 A HN 0.935 nan 8.150 nan 0.000 0.498 85 S N 2.444 118.179 115.700 0.059 0.000 2.426 85 S HA 0.444 4.914 4.470 0.001 0.000 0.236 85 S C -2.472 172.131 174.600 0.006 0.000 1.368 85 S CA -0.974 57.261 58.200 0.059 0.000 1.154 85 S CB 0.366 63.618 63.200 0.087 0.000 1.037 85 S HN 0.617 nan 8.310 nan 0.000 0.481 86 P HA 0.184 nan 4.420 nan 0.000 0.274 86 P C 0.444 177.546 177.300 -0.330 0.000 1.237 86 P CA -0.531 62.445 63.100 -0.207 0.000 0.793 86 P CB 0.737 32.450 31.700 0.021 0.000 0.977 87 F N 1.552 121.042 119.950 -0.768 0.000 2.123 87 F HA 0.043 4.570 4.527 0.001 0.000 0.289 87 F C 1.079 176.569 175.800 -0.516 0.000 1.099 87 F CA 0.887 58.352 58.000 -0.892 0.000 1.234 87 F CB -0.826 37.372 39.000 -1.337 0.000 1.034 87 F HN 0.321 nan 8.300 nan 0.000 0.479 88 H N 0.553 119.556 119.070 -0.111 0.000 2.615 88 H HA 0.127 4.684 4.556 0.001 0.000 0.363 88 H C 1.255 176.502 175.328 -0.135 0.000 1.148 88 H CA 0.062 56.041 56.048 -0.114 0.000 1.401 88 H CB 0.517 30.378 29.762 0.166 0.000 1.461 88 H HN 0.100 nan 8.280 nan 0.000 0.588 89 E N 1.275 121.406 120.200 -0.114 0.000 2.051 89 E HA -0.055 4.296 4.350 0.001 0.000 0.189 89 E C 0.373 176.961 176.600 -0.019 0.000 0.979 89 E CA 1.161 57.479 56.400 -0.136 0.000 0.803 89 E CB 0.178 29.697 29.700 -0.302 0.000 0.761 89 E HN 0.782 nan 8.360 nan 0.000 0.451 90 H N -3.197 115.903 119.070 0.051 0.000 2.950 90 H HA 0.626 5.183 4.556 0.001 0.000 0.307 90 H C -1.278 173.972 175.328 -0.128 0.000 1.403 90 H CA -0.813 55.222 56.048 -0.022 0.000 1.145 90 H CB 0.842 30.596 29.762 -0.014 0.000 1.844 90 H HN -0.026 nan 8.280 nan 0.000 0.515 91 A N 0.962 123.702 122.820 -0.132 0.000 2.290 91 A HA 0.369 4.689 4.320 0.001 0.000 0.310 91 A C -0.205 177.379 177.584 0.000 0.000 1.202 91 A CA -0.598 51.186 52.037 -0.421 0.000 0.837 91 A CB 0.542 19.036 19.000 -0.844 0.000 1.139 91 A HN 0.612 nan 8.150 nan 0.000 0.509 92 E N 2.102 122.372 120.200 0.117 0.000 2.141 92 E HA 0.399 4.750 4.350 0.001 0.000 0.259 92 E C -1.309 175.364 176.600 0.121 0.000 0.883 92 E CA -0.398 56.078 56.400 0.127 0.000 0.744 92 E CB 1.702 31.488 29.700 0.144 0.000 1.150 92 E HN 0.420 nan 8.360 nan 0.000 0.420 93 V N 4.518 124.505 119.914 0.122 0.000 2.318 93 V HA 0.218 4.339 4.120 0.001 0.000 0.271 93 V C 0.030 176.289 176.094 0.276 0.000 1.030 93 V CA -0.659 61.754 62.300 0.188 0.000 0.844 93 V CB 1.158 33.083 31.823 0.170 0.000 1.015 93 V HN 0.348 nan 8.190 nan 0.000 0.460 94 V N 6.942 127.013 119.914 0.263 0.000 2.435 94 V HA 0.739 4.860 4.120 0.001 0.000 0.290 94 V C -0.404 175.934 176.094 0.406 0.000 1.030 94 V CA -0.482 61.976 62.300 0.263 0.000 0.881 94 V CB 1.172 33.106 31.823 0.185 0.000 0.983 94 V HN 0.826 nan 8.190 nan 0.000 0.445 95 F N 1.013 121.054 119.950 0.151 0.000 2.703 95 F HA 0.653 5.181 4.527 0.001 0.000 0.308 95 F C -0.516 175.358 175.800 0.123 0.000 1.126 95 F CA -0.905 57.168 58.000 0.121 0.000 0.959 95 F CB 1.076 40.129 39.000 0.089 0.000 1.297 95 F HN 0.244 nan 8.300 nan 0.000 0.441 96 T N 2.417 117.068 114.554 0.161 0.000 2.832 96 T HA 0.696 5.047 4.350 0.001 0.000 0.296 96 T C -0.091 174.676 174.700 0.111 0.000 0.968 96 T CA 0.181 62.310 62.100 0.049 0.000 1.107 96 T CB 0.895 69.808 68.868 0.076 0.000 0.916 96 T HN 0.929 nan 8.240 nan 0.000 0.517 97 A N 3.543 126.335 122.820 -0.048 0.000 2.355 97 A HA 0.665 4.986 4.320 0.001 0.000 0.324 97 A C 0.552 178.097 177.584 -0.065 0.000 1.117 97 A CA -0.905 51.061 52.037 -0.118 0.000 0.785 97 A CB 0.477 19.088 19.000 -0.650 0.000 1.254 97 A HN 0.853 nan 8.150 nan 0.000 0.453 98 N N 1.002 119.783 118.700 0.134 0.000 2.725 98 N HA -0.181 4.559 4.740 0.001 0.000 0.249 98 N C 0.165 175.701 175.510 0.043 0.000 1.103 98 N CA 1.218 54.316 53.050 0.081 0.000 0.707 98 N CB -0.922 37.524 38.487 -0.068 0.000 1.043 98 N HN 0.881 nan 8.380 nan 0.000 0.553 99 D N -0.887 119.556 120.400 0.071 0.000 2.264 99 D HA -0.048 4.593 4.640 0.001 0.000 0.208 99 D C 0.411 176.735 176.300 0.039 0.000 0.966 99 D CA 0.832 54.858 54.000 0.044 0.000 0.864 99 D CB -0.072 40.763 40.800 0.057 0.000 0.933 99 D HN 0.191 nan 8.370 nan 0.000 0.499 100 S N -0.289 115.441 115.700 0.051 0.000 2.668 100 S HA 0.557 5.028 4.470 0.001 0.000 0.244 100 S C 0.258 174.879 174.600 0.035 0.000 1.140 100 S CA -0.125 58.097 58.200 0.037 0.000 1.134 100 S CB 1.009 64.231 63.200 0.036 0.000 0.954 100 S HN 0.708 nan 8.310 nan 0.000 0.490 101 G N 2.329 111.150 108.800 0.035 0.000 2.570 101 G HA2 -0.028 3.933 3.960 0.001 0.000 0.686 101 G HA3 -0.028 3.933 3.960 0.001 0.000 0.686 101 G C -3.559 171.373 174.900 0.053 0.000 1.257 101 G CA -1.344 43.777 45.100 0.035 0.000 0.846 101 G HN 0.121 nan 8.290 nan 0.000 0.627 102 P HA 0.409 nan 4.420 nan 0.000 0.268 102 P C -0.151 177.205 177.300 0.094 0.000 1.205 102 P CA 0.050 63.208 63.100 0.096 0.000 0.771 102 P CB 0.527 32.285 31.700 0.097 0.000 0.858 103 R N 2.178 122.771 120.500 0.155 0.000 2.774 103 R HA 0.458 4.798 4.340 0.001 0.000 0.272 103 R C -0.247 176.058 176.300 0.009 0.000 1.000 103 R CA -0.906 55.174 56.100 -0.034 0.000 0.906 103 R CB 1.972 32.096 30.300 -0.293 0.000 1.227 103 R HN 0.461 nan 8.270 nan 0.000 0.468 104 R N 1.520 121.935 120.500 -0.143 0.000 2.294 104 R HA 0.397 4.738 4.340 0.001 0.000 0.319 104 R C -0.832 175.350 176.300 -0.197 0.000 0.984 104 R CA -0.441 55.646 56.100 -0.023 0.000 0.861 104 R CB 0.975 31.267 30.300 -0.014 0.000 1.104 104 R HN 0.422 nan 8.270 nan 0.000 0.451 105 Y N 0.465 120.796 120.300 0.052 0.000 2.352 105 Y HA 0.293 4.844 4.550 0.001 0.000 0.339 105 Y C 0.305 176.167 175.900 -0.064 0.000 0.992 105 Y CA -0.671 57.422 58.100 -0.011 0.000 1.100 105 Y CB 2.366 40.837 38.460 0.020 0.000 1.192 105 Y HN 0.384 nan 8.280 nan 0.000 0.458 106 T N 5.247 119.824 114.554 0.040 0.000 2.809 106 T HA 0.443 4.793 4.350 0.001 0.000 0.296 106 T C -0.507 174.170 174.700 -0.037 0.000 1.015 106 T CA -0.511 61.584 62.100 -0.008 0.000 0.954 106 T CB 0.261 69.117 68.868 -0.020 0.000 0.950 106 T HN 0.264 nan 8.240 nan 0.000 0.450 107 I N 3.548 124.086 120.570 -0.053 0.000 2.297 107 I HA 0.506 4.677 4.170 0.001 0.000 0.291 107 I C 0.586 176.668 176.117 -0.058 0.000 1.033 107 I CA -0.858 60.401 61.300 -0.068 0.000 1.253 107 I CB 0.300 38.264 38.000 -0.059 0.000 1.396 107 I HN 0.631 nan 8.210 nan 0.000 0.476 108 A N 5.854 128.647 122.820 -0.044 0.000 2.305 108 A HA 0.906 5.226 4.320 0.001 0.000 0.322 108 A C -0.252 177.322 177.584 -0.015 0.000 1.187 108 A CA -0.464 51.552 52.037 -0.036 0.000 0.825 108 A CB 1.244 20.230 19.000 -0.024 0.000 1.164 108 A HN 0.809 nan 8.150 nan 0.000 0.498 109 A N 1.610 124.416 122.820 -0.023 0.000 2.422 109 A HA 0.651 4.971 4.320 0.001 0.000 0.302 109 A C -1.347 176.248 177.584 0.018 0.000 1.041 109 A CA -0.413 51.629 52.037 0.008 0.000 0.708 109 A CB 1.191 20.167 19.000 -0.039 0.000 1.257 109 A HN 1.511 nan 8.150 nan 0.000 0.414 110 L N 3.146 124.420 121.223 0.085 0.000 2.305 110 L HA 0.739 5.080 4.340 0.001 0.000 0.284 110 L C -1.205 175.781 176.870 0.194 0.000 1.013 110 L CA -0.254 54.650 54.840 0.106 0.000 0.819 110 L CB 0.923 43.043 42.059 0.102 0.000 1.227 110 L HN 0.608 nan 8.230 nan 0.000 0.417 111 L N 4.276 125.635 121.223 0.226 0.000 2.346 111 L HA 0.734 5.074 4.340 0.001 0.000 0.276 111 L C -0.157 177.113 176.870 0.667 0.000 1.006 111 L CA -0.445 54.658 54.840 0.439 0.000 0.817 111 L CB 1.831 44.124 42.059 0.390 0.000 1.272 111 L HN 0.589 nan 8.230 nan 0.000 0.421 112 S N 1.426 117.466 115.700 0.566 0.000 2.595 112 S HA 0.442 4.912 4.470 0.001 0.000 0.281 112 S C -2.103 172.403 174.600 -0.157 0.000 1.117 112 S CA -0.954 57.380 58.200 0.224 0.000 0.873 112 S CB 2.490 65.775 63.200 0.142 0.000 1.108 112 S HN 0.356 nan 8.310 nan 0.000 0.477 113 P HA -0.097 nan 4.420 nan 0.000 0.216 113 P C 0.083 177.291 177.300 -0.154 0.000 1.153 113 P CA 1.514 64.158 63.100 -0.760 0.000 0.858 113 P CB 0.056 31.466 31.700 -0.484 0.000 0.789 114 Y N -2.072 118.168 120.300 -0.100 0.000 2.660 114 Y HA 0.478 5.028 4.550 0.001 0.000 0.254 114 Y C 0.560 176.542 175.900 0.137 0.000 1.176 114 Y CA -0.136 57.960 58.100 -0.008 0.000 1.195 114 Y CB 0.571 38.947 38.460 -0.139 0.000 1.190 114 Y HN -0.178 nan 8.280 nan 0.000 0.535 115 S N 0.262 116.166 115.700 0.339 0.000 2.558 115 S HA 0.606 5.076 4.470 0.001 0.000 0.277 115 S C -1.934 172.828 174.600 0.269 0.000 1.143 115 S CA -0.522 57.826 58.200 0.247 0.000 0.865 115 S CB 0.597 63.864 63.200 0.112 0.000 1.102 115 S HN 0.196 nan 8.310 nan 0.000 0.454 116 Y N 0.540 120.885 120.300 0.074 0.000 2.552 116 Y HA 0.815 5.366 4.550 0.001 0.000 0.337 116 Y C -0.708 175.202 175.900 0.016 0.000 1.094 116 Y CA -0.736 57.397 58.100 0.055 0.000 1.028 116 Y CB 1.042 39.523 38.460 0.035 0.000 1.321 116 Y HN 0.668 nan 8.280 nan 0.000 0.456 117 S N 1.762 117.601 115.700 0.231 0.000 2.532 117 S HA 0.875 5.345 4.470 0.001 0.000 0.301 117 S C -1.180 173.540 174.600 0.201 0.000 1.083 117 S CA -0.321 57.958 58.200 0.132 0.000 1.025 117 S CB 1.943 65.187 63.200 0.074 0.000 1.056 117 S HN 0.909 nan 8.310 nan 0.000 0.494 118 T N 2.003 116.645 114.554 0.146 0.000 2.991 118 T HA 0.665 5.016 4.350 0.001 0.000 0.303 118 T C -1.292 173.441 174.700 0.055 0.000 1.015 118 T CA -0.451 61.716 62.100 0.111 0.000 1.007 118 T CB 1.586 70.547 68.868 0.155 0.000 1.034 118 T HN 1.016 nan 8.240 nan 0.000 0.446 119 T N 1.072 115.639 114.554 0.021 0.000 3.071 119 T HA 0.748 5.099 4.350 0.001 0.000 0.311 119 T C -0.695 173.990 174.700 -0.026 0.000 1.042 119 T CA -0.584 61.516 62.100 0.001 0.000 1.028 119 T CB 1.201 70.072 68.868 0.006 0.000 1.068 119 T HN 0.735 nan 8.240 nan 0.000 0.451 120 A N 3.616 126.408 122.820 -0.047 0.000 2.331 120 A HA 0.703 5.024 4.320 0.001 0.000 0.283 120 A C -0.032 177.521 177.584 -0.052 0.000 1.142 120 A CA -0.596 51.398 52.037 -0.071 0.000 0.812 120 A CB 0.594 19.514 19.000 -0.133 0.000 1.074 120 A HN 0.975 nan 8.150 nan 0.000 0.497 121 V N 3.885 123.767 119.914 -0.054 0.000 2.357 121 V HA 0.377 4.498 4.120 0.001 0.000 0.284 121 V C -0.385 175.650 176.094 -0.098 0.000 1.018 121 V CA -0.378 61.887 62.300 -0.058 0.000 0.841 121 V CB 1.223 33.020 31.823 -0.044 0.000 0.991 121 V HN 0.612 nan 8.190 nan 0.000 0.437 122 V N 4.704 124.539 119.914 -0.133 0.000 2.409 122 V HA 0.685 4.805 4.120 0.001 0.000 0.291 122 V C 0.236 176.210 176.094 -0.199 0.000 1.020 122 V CA -0.343 61.799 62.300 -0.263 0.000 0.848 122 V CB 1.951 33.598 31.823 -0.294 0.000 0.990 122 V HN 0.992 nan 8.190 nan 0.000 0.430 123 T N 0.629 115.058 114.554 -0.210 0.000 2.907 123 T HA 0.478 4.828 4.350 0.001 0.000 0.292 123 T C -0.548 174.079 174.700 -0.122 0.000 1.043 123 T CA -0.847 61.177 62.100 -0.127 0.000 1.003 123 T CB 1.996 70.815 68.868 -0.082 0.000 1.084 123 T HN 0.401 nan 8.240 nan 0.000 0.483 124 N N 2.681 121.337 118.700 -0.074 0.000 2.408 124 N HA 0.380 5.120 4.740 0.001 0.000 0.257 124 N C -2.038 173.455 175.510 -0.029 0.000 1.064 124 N CA -1.141 51.881 53.050 -0.047 0.000 0.952 124 N CB 0.427 38.895 38.487 -0.030 0.000 1.093 124 N HN 0.528 nan 8.380 nan 0.000 0.490 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 125 P CB 0.000 31.711 31.700 0.018 0.000 0.726