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 1ijn_1_A DATA FIRST_RESID 10 DATA SEQUENCE APLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPCSYSTT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.619 177.584 0.058 0.000 1.274 10 A CA 0.000 52.075 52.037 0.063 0.000 0.836 10 A CB 0.000 19.075 19.000 0.125 0.000 0.831 11 P HA 0.029 nan 4.420 nan 0.000 0.217 11 P C 0.258 177.610 177.300 0.086 0.000 1.150 11 P CA 0.896 64.078 63.100 0.137 0.000 0.832 11 P CB 0.299 32.108 31.700 0.182 0.000 0.787 12 L N -0.853 120.296 121.223 -0.122 0.000 2.404 12 L HA 0.572 4.913 4.340 0.001 0.000 0.272 12 L C -1.007 175.808 176.870 -0.092 0.000 0.980 12 L CA -0.646 54.094 54.840 -0.166 0.000 0.836 12 L CB 1.470 43.212 42.059 -0.529 0.000 1.238 12 L HN -0.200 nan 8.230 nan 0.000 0.408 13 M N 5.162 124.734 119.600 -0.047 0.000 2.518 13 M HA 0.660 5.140 4.480 0.001 0.000 0.300 13 M C -1.862 174.373 176.300 -0.108 0.000 1.175 13 M CA -0.645 54.598 55.300 -0.096 0.000 0.890 13 M CB 2.331 34.888 32.600 -0.072 0.000 1.710 13 M HN 0.366 nan 8.290 nan 0.000 0.453 14 V N 3.704 123.521 119.914 -0.162 0.000 2.540 14 V HA 0.557 4.678 4.120 0.001 0.000 0.302 14 V C -0.761 175.235 176.094 -0.163 0.000 1.035 14 V CA -0.816 61.402 62.300 -0.136 0.000 0.873 14 V CB 2.061 33.810 31.823 -0.123 0.000 0.992 14 V HN 0.856 nan 8.190 nan 0.000 0.428 15 K N 3.460 123.786 120.400 -0.125 0.000 2.397 15 K HA 0.820 5.141 4.320 0.001 0.000 0.253 15 K C -1.876 174.660 176.600 -0.106 0.000 0.932 15 K CA -0.472 55.744 56.287 -0.118 0.000 0.795 15 K CB 2.193 34.640 32.500 -0.089 0.000 1.159 15 K HN 0.481 nan 8.250 nan 0.000 0.424 16 V N 5.508 125.348 119.914 -0.123 0.000 2.577 16 V HA 0.464 4.585 4.120 0.001 0.000 0.303 16 V C -0.614 175.401 176.094 -0.132 0.000 1.042 16 V CA -0.886 61.327 62.300 -0.144 0.000 0.872 16 V CB 1.468 33.157 31.823 -0.224 0.000 0.998 16 V HN 0.713 nan 8.190 nan 0.000 0.423 17 L N 2.994 124.161 121.223 -0.093 0.000 2.330 17 L HA 0.667 5.008 4.340 0.001 0.000 0.271 17 L C -0.580 176.268 176.870 -0.037 0.000 1.013 17 L CA -0.568 54.240 54.840 -0.053 0.000 0.816 17 L CB 2.078 44.131 42.059 -0.010 0.000 1.287 17 L HN 0.580 nan 8.230 nan 0.000 0.435 18 D N 0.980 121.389 120.400 0.014 0.000 2.349 18 D HA 0.342 4.983 4.640 0.001 0.000 0.232 18 D C 0.339 176.734 176.300 0.158 0.000 1.071 18 D CA -0.348 53.719 54.000 0.113 0.000 0.832 18 D CB 2.242 43.126 40.800 0.140 0.000 1.086 18 D HN 0.607 nan 8.370 nan 0.000 0.504 19 A N 3.326 126.269 122.820 0.205 0.000 2.167 19 A HA 0.029 4.350 4.320 0.001 0.000 0.214 19 A C 1.852 179.532 177.584 0.159 0.000 1.151 19 A CA 0.481 52.612 52.037 0.157 0.000 0.735 19 A CB 0.169 19.256 19.000 0.146 0.000 0.802 19 A HN 0.481 nan 8.150 nan 0.000 0.467 20 V N -0.486 119.566 119.914 0.230 0.000 2.500 20 V HA -0.086 4.035 4.120 0.001 0.000 0.243 20 V C 2.386 178.569 176.094 0.148 0.000 1.039 20 V CA 1.672 64.083 62.300 0.186 0.000 1.053 20 V CB -0.544 31.427 31.823 0.246 0.000 0.695 20 V HN 0.513 nan 8.190 nan 0.000 0.463 21 R N 0.198 120.797 120.500 0.165 0.000 2.246 21 R HA 0.248 4.588 4.340 0.001 0.000 0.199 21 R C 1.433 177.784 176.300 0.085 0.000 0.984 21 R CA 0.643 56.813 56.100 0.116 0.000 1.015 21 R CB 0.062 30.434 30.300 0.121 0.000 0.930 21 R HN 0.535 nan 8.270 nan 0.000 0.475 22 G N 1.984 110.835 108.800 0.085 0.000 2.314 22 G HA2 -0.283 3.678 3.960 0.001 0.000 0.292 22 G HA3 -0.283 3.678 3.960 0.001 0.000 0.292 22 G C -0.175 174.755 174.900 0.049 0.000 1.059 22 G CA 0.548 45.685 45.100 0.060 0.000 0.982 22 G HN 0.462 nan 8.290 nan 0.000 0.505 23 S N -1.780 113.951 115.700 0.053 0.000 2.625 23 S HA 0.870 5.341 4.470 0.001 0.000 0.271 23 S C -3.186 171.428 174.600 0.024 0.000 1.161 23 S CA -1.376 56.847 58.200 0.038 0.000 0.820 23 S CB 2.692 65.919 63.200 0.046 0.000 1.137 23 S HN 0.103 nan 8.310 nan 0.000 0.470 24 P HA 0.371 nan 4.420 nan 0.000 0.269 24 P C -0.993 176.293 177.300 -0.024 0.000 1.215 24 P CA -0.124 62.965 63.100 -0.019 0.000 0.780 24 P CB 0.247 31.937 31.700 -0.018 0.000 0.898 25 A N 3.789 126.548 122.820 -0.102 0.000 2.316 25 A HA 0.419 4.740 4.320 0.001 0.000 0.311 25 A C 0.074 177.585 177.584 -0.121 0.000 1.339 25 A CA -0.438 51.483 52.037 -0.193 0.000 0.960 25 A CB -0.798 17.841 19.000 -0.602 0.000 1.152 25 A HN 0.446 nan 8.150 nan 0.000 0.547 26 I N 2.071 122.667 120.570 0.043 0.000 2.488 26 I HA 0.238 4.409 4.170 0.001 0.000 0.299 26 I C 0.274 176.432 176.117 0.068 0.000 0.984 26 I CA -0.524 60.793 61.300 0.029 0.000 1.250 26 I CB 0.882 38.902 38.000 0.034 0.000 1.389 26 I HN 0.736 nan 8.210 nan 0.000 0.488 27 N N 2.013 120.721 118.700 0.014 0.000 2.776 27 N HA -0.131 4.609 4.740 0.001 0.000 0.250 27 N C -0.745 174.785 175.510 0.033 0.000 1.112 27 N CA 0.333 53.395 53.050 0.020 0.000 0.733 27 N CB -1.204 37.302 38.487 0.033 0.000 1.097 27 N HN 0.259 nan 8.380 nan 0.000 0.558 28 V N 0.739 120.635 119.914 -0.030 0.000 2.455 28 V HA 0.493 4.614 4.120 0.001 0.000 0.273 28 V C 1.133 177.187 176.094 -0.067 0.000 1.045 28 V CA -0.512 61.743 62.300 -0.075 0.000 0.976 28 V CB 1.271 32.938 31.823 -0.259 0.000 0.993 28 V HN 0.371 nan 8.190 nan 0.000 0.475 29 A N 5.686 128.493 122.820 -0.021 0.000 2.401 29 A HA 0.641 4.961 4.320 0.001 0.000 0.259 29 A C -0.363 177.203 177.584 -0.030 0.000 1.103 29 A CA -0.216 51.805 52.037 -0.027 0.000 0.789 29 A CB 0.496 19.528 19.000 0.054 0.000 1.035 29 A HN 0.721 nan 8.150 nan 0.000 0.491 30 V N 4.307 124.150 119.914 -0.119 0.000 2.638 30 V HA 0.387 4.507 4.120 0.001 0.000 0.306 30 V C -0.598 175.351 176.094 -0.241 0.000 1.052 30 V CA -0.591 61.648 62.300 -0.102 0.000 0.885 30 V CB 1.664 33.413 31.823 -0.124 0.000 0.999 30 V HN 0.969 nan 8.190 nan 0.000 0.424 31 H N 2.748 121.738 119.070 -0.133 0.000 2.529 31 H HA 0.656 5.212 4.556 0.001 0.000 0.348 31 H C -1.148 173.980 175.328 -0.334 0.000 1.079 31 H CA -0.560 55.327 56.048 -0.269 0.000 1.198 31 H CB 2.634 32.224 29.762 -0.287 0.000 1.521 31 H HN 0.414 nan 8.280 nan 0.000 0.514 32 V N 4.480 124.203 119.914 -0.318 0.000 2.513 32 V HA 0.357 4.477 4.120 0.001 0.000 0.299 32 V C -0.566 175.332 176.094 -0.327 0.000 1.035 32 V CA -0.600 61.607 62.300 -0.155 0.000 0.889 32 V CB 1.115 32.985 31.823 0.079 0.000 0.988 32 V HN 0.489 nan 8.190 nan 0.000 0.440 33 F N 2.562 122.572 119.950 0.099 0.000 2.577 33 F HA 0.734 5.261 4.527 0.001 0.000 0.318 33 F C 0.103 176.006 175.800 0.171 0.000 1.065 33 F CA -0.811 57.282 58.000 0.154 0.000 0.929 33 F CB 1.997 41.008 39.000 0.018 0.000 1.237 33 F HN 0.315 nan 8.300 nan 0.000 0.468 34 R N 1.772 122.485 120.500 0.354 0.000 2.599 34 R HA 0.390 4.731 4.340 0.001 0.000 0.295 34 R C -1.004 175.339 176.300 0.073 0.000 0.963 34 R CA -0.875 55.178 56.100 -0.079 0.000 0.883 34 R CB 1.592 31.637 30.300 -0.426 0.000 1.171 34 R HN 0.702 nan 8.270 nan 0.000 0.450 35 K N 2.475 122.779 120.400 -0.159 0.000 2.379 35 K HA 0.221 4.541 4.320 0.001 0.000 0.284 35 K C -0.458 175.985 176.600 -0.261 0.000 1.044 35 K CA -0.020 56.019 56.287 -0.414 0.000 0.974 35 K CB 1.058 33.152 32.500 -0.677 0.000 0.962 35 K HN 0.664 nan 8.250 nan 0.000 0.474 36 A N 3.004 125.704 122.820 -0.199 0.000 2.246 36 A HA 0.440 4.760 4.320 0.001 0.000 0.291 36 A C 1.103 178.604 177.584 -0.138 0.000 1.103 36 A CA 0.321 52.284 52.037 -0.123 0.000 0.844 36 A CB 0.587 19.548 19.000 -0.065 0.000 1.136 36 A HN 0.893 nan 8.150 nan 0.000 0.500 37 A N -0.103 122.660 122.820 -0.094 0.000 2.024 37 A HA -0.137 4.184 4.320 0.001 0.000 0.220 37 A C 1.205 178.734 177.584 -0.092 0.000 1.164 37 A CA 2.172 54.157 52.037 -0.086 0.000 0.643 37 A CB -0.731 18.235 19.000 -0.057 0.000 0.806 37 A HN 0.876 nan 8.150 nan 0.000 0.451 38 D N -2.468 117.877 120.400 -0.091 0.000 2.325 38 D HA 0.209 4.850 4.640 0.001 0.000 0.225 38 D C -0.175 176.051 176.300 -0.125 0.000 1.096 38 D CA 0.433 54.380 54.000 -0.089 0.000 0.844 38 D CB -0.274 40.487 40.800 -0.064 0.000 0.925 38 D HN 0.290 nan 8.370 nan 0.000 0.513 39 D N -1.011 119.283 120.400 -0.178 0.000 3.090 39 D HA -0.148 4.492 4.640 0.001 0.000 0.215 39 D C -0.414 175.689 176.300 -0.327 0.000 1.140 39 D CA 1.509 55.355 54.000 -0.257 0.000 0.937 39 D CB -1.497 39.183 40.800 -0.199 0.000 1.108 39 D HN 0.573 nan 8.370 nan 0.000 0.420 40 T N -3.866 110.524 114.554 -0.274 0.000 2.952 40 T HA 0.598 4.948 4.350 0.001 0.000 0.286 40 T C -0.058 174.475 174.700 -0.278 0.000 1.024 40 T CA -0.805 61.144 62.100 -0.253 0.000 1.029 40 T CB 1.091 69.902 68.868 -0.094 0.000 1.094 40 T HN 0.194 nan 8.240 nan 0.000 0.515 41 W N 1.373 122.631 121.300 -0.069 0.000 2.387 41 W HA 0.387 5.047 4.660 0.001 0.000 0.310 41 W C 0.710 177.277 176.519 0.079 0.000 1.181 41 W CA -0.604 56.709 57.345 -0.052 0.000 1.333 41 W CB 0.489 29.806 29.460 -0.239 0.000 1.286 41 W HN 0.747 nan 8.180 nan 0.000 0.455 42 E N 5.612 126.045 120.200 0.388 0.000 2.227 42 E HA 0.265 4.615 4.350 0.001 0.000 0.282 42 E C -2.181 174.694 176.600 0.458 0.000 1.015 42 E CA -2.412 54.189 56.400 0.334 0.000 0.823 42 E CB 1.149 30.968 29.700 0.198 0.000 1.081 42 E HN 0.014 nan 8.360 nan 0.000 0.396 43 P HA -0.030 nan 4.420 nan 0.000 0.264 43 P C -0.952 176.447 177.300 0.165 0.000 1.193 43 P CA 0.366 63.573 63.100 0.177 0.000 0.763 43 P CB 0.310 32.079 31.700 0.115 0.000 0.810 44 F N 3.524 123.428 119.950 -0.076 0.000 2.537 44 F HA 0.584 5.111 4.527 0.001 0.000 0.275 44 F C 0.243 176.012 175.800 -0.051 0.000 0.947 44 F CA 0.619 58.624 58.000 0.009 0.000 1.238 44 F CB 0.308 39.387 39.000 0.132 0.000 1.071 44 F HN 0.378 nan 8.300 nan 0.000 0.749 45 A N -0.415 122.339 122.820 -0.111 0.000 2.586 45 A HA 0.669 4.990 4.320 0.001 0.000 0.290 45 A C -1.171 176.281 177.584 -0.220 0.000 1.086 45 A CA 0.058 51.966 52.037 -0.215 0.000 0.665 45 A CB 0.660 19.527 19.000 -0.222 0.000 1.279 45 A HN 0.555 nan 8.150 nan 0.000 0.423 46 S N -0.898 114.653 115.700 -0.249 0.000 2.565 46 S HA 0.953 5.424 4.470 0.001 0.000 0.269 46 S C -0.258 174.173 174.600 -0.281 0.000 1.153 46 S CA 0.084 58.070 58.200 -0.356 0.000 0.835 46 S CB 1.168 64.023 63.200 -0.575 0.000 1.122 46 S HN 2.669 nan 8.310 nan 0.000 0.462 47 G N 0.390 109.014 108.800 -0.293 0.000 2.489 47 G HA2 0.665 4.626 3.960 0.001 0.000 0.305 47 G HA3 0.665 4.626 3.960 0.001 0.000 0.305 47 G C -2.154 172.639 174.900 -0.179 0.000 1.311 47 G CA -0.607 44.374 45.100 -0.198 0.000 0.813 47 G HN 1.094 nan 8.290 nan 0.000 0.480 48 K N -1.146 119.179 120.400 -0.125 0.000 2.469 48 K HA 0.726 5.047 4.320 0.001 0.000 0.254 48 K C -0.123 176.422 176.600 -0.091 0.000 0.939 48 K CA -0.548 55.679 56.287 -0.100 0.000 0.812 48 K CB 1.921 34.380 32.500 -0.068 0.000 1.301 48 K HN 0.789 nan 8.250 nan 0.000 0.433 49 T N -0.200 114.297 114.554 -0.096 0.000 2.926 49 T HA 0.146 4.497 4.350 0.001 0.000 0.307 49 T C 0.704 175.367 174.700 -0.061 0.000 1.059 49 T CA -0.329 61.712 62.100 -0.097 0.000 1.122 49 T CB 0.774 69.569 68.868 -0.122 0.000 0.972 49 T HN 0.743 nan 8.240 nan 0.000 0.545 50 S N 1.839 117.509 115.700 -0.051 0.000 2.625 50 S HA 0.190 4.661 4.470 0.001 0.000 0.262 50 S C 1.115 175.704 174.600 -0.018 0.000 1.223 50 S CA -0.800 57.386 58.200 -0.022 0.000 0.993 50 S CB 0.269 63.471 63.200 0.002 0.000 1.051 50 S HN 0.743 nan 8.310 nan 0.000 0.562 51 E N 0.700 120.897 120.200 -0.005 0.000 2.338 51 E HA -0.058 4.293 4.350 0.001 0.000 0.197 51 E C 1.852 178.450 176.600 -0.003 0.000 1.007 51 E CA 1.149 57.549 56.400 -0.001 0.000 0.849 51 E CB -0.394 29.308 29.700 0.003 0.000 0.774 51 E HN 0.749 nan 8.360 nan 0.000 0.506 52 S N -1.027 114.671 115.700 -0.003 0.000 2.556 52 S HA 0.254 4.724 4.470 0.001 0.000 0.216 52 S C 1.501 176.086 174.600 -0.025 0.000 0.970 52 S CA 0.469 58.667 58.200 -0.003 0.000 0.912 52 S CB 0.357 63.567 63.200 0.016 0.000 0.790 52 S HN 0.238 nan 8.310 nan 0.000 0.504 53 G N 0.731 109.504 108.800 -0.045 0.000 2.148 53 G HA2 -0.239 3.722 3.960 0.001 0.000 0.254 53 G HA3 -0.239 3.722 3.960 0.001 0.000 0.254 53 G C -0.284 174.550 174.900 -0.110 0.000 0.981 53 G CA 0.341 45.392 45.100 -0.081 0.000 0.670 53 G HN 0.634 nan 8.290 nan 0.000 0.528 54 E N -0.937 119.196 120.200 -0.110 0.000 2.212 54 E HA 0.674 5.025 4.350 0.001 0.000 0.270 54 E C -0.769 175.676 176.600 -0.259 0.000 0.956 54 E CA -1.062 55.212 56.400 -0.210 0.000 0.825 54 E CB 2.166 31.740 29.700 -0.210 0.000 1.167 54 E HN 0.237 nan 8.360 nan 0.000 0.400 55 L N 3.197 124.194 121.223 -0.377 0.000 2.427 55 L HA 0.281 4.622 4.340 0.001 0.000 0.264 55 L C -1.144 175.511 176.870 -0.358 0.000 0.989 55 L CA -0.252 54.417 54.840 -0.286 0.000 0.865 55 L CB 0.448 42.391 42.059 -0.193 0.000 1.209 55 L HN 0.551 nan 8.230 nan 0.000 0.430 56 H N 2.848 121.880 119.070 -0.063 0.000 2.669 56 H HA 0.569 5.125 4.556 0.001 0.000 0.318 56 H C 0.785 176.070 175.328 -0.071 0.000 1.429 56 H CA -0.151 55.860 56.048 -0.061 0.000 1.460 56 H CB 1.316 31.049 29.762 -0.048 0.000 1.784 56 H HN 0.713 nan 8.280 nan 0.000 0.750 57 G N 0.283 109.131 108.800 0.080 0.000 2.179 57 G HA2 -0.271 3.690 3.960 0.001 0.000 0.257 57 G HA3 -0.271 3.690 3.960 0.001 0.000 0.257 57 G C 0.994 175.863 174.900 -0.052 0.000 1.010 57 G CA 0.700 45.801 45.100 0.002 0.000 0.736 57 G HN 0.493 nan 8.290 nan 0.000 0.513 58 L N -1.247 119.932 121.223 -0.074 0.000 2.109 58 L HA 0.236 4.577 4.340 0.001 0.000 0.207 58 L C 1.671 178.458 176.870 -0.139 0.000 1.086 58 L CA 1.880 56.651 54.840 -0.115 0.000 0.760 58 L CB 0.081 42.068 42.059 -0.120 0.000 0.910 58 L HN 0.475 nan 8.230 nan 0.000 0.437 59 T N -2.398 112.088 114.554 -0.114 0.000 2.661 59 T HA 0.367 4.718 4.350 0.001 0.000 0.305 59 T C -1.004 173.679 174.700 -0.028 0.000 1.441 59 T CA -0.157 61.887 62.100 -0.093 0.000 0.999 59 T CB 1.538 70.388 68.868 -0.030 0.000 1.650 59 T HN 0.149 nan 8.240 nan 0.000 0.489 60 T N -1.306 113.274 114.554 0.042 0.000 2.930 60 T HA 0.531 4.881 4.350 0.001 0.000 0.290 60 T C 0.977 175.779 174.700 0.171 0.000 1.052 60 T CA -0.434 61.712 62.100 0.077 0.000 1.017 60 T CB 1.753 70.654 68.868 0.055 0.000 1.137 60 T HN 0.720 nan 8.240 nan 0.000 0.511 61 E N 0.312 120.606 120.200 0.157 0.000 2.085 61 E HA -0.220 4.131 4.350 0.001 0.000 0.194 61 E C 1.725 178.440 176.600 0.192 0.000 0.994 61 E CA 1.510 58.029 56.400 0.198 0.000 0.801 61 E CB -0.021 29.760 29.700 0.135 0.000 0.743 61 E HN 0.813 nan 8.360 nan 0.000 0.453 62 E N 0.009 120.295 120.200 0.142 0.000 2.077 62 E HA -0.193 4.158 4.350 0.001 0.000 0.193 62 E C 1.966 178.667 176.600 0.168 0.000 0.989 62 E CA 1.224 57.699 56.400 0.125 0.000 0.800 62 E CB 0.084 29.836 29.700 0.086 0.000 0.746 62 E HN 0.336 nan 8.360 nan 0.000 0.452 63 E N -0.391 119.932 120.200 0.205 0.000 2.285 63 E HA -0.090 4.260 4.350 0.001 0.000 0.194 63 E C 0.283 177.189 176.600 0.511 0.000 0.997 63 E CA -0.058 56.507 56.400 0.275 0.000 0.845 63 E CB 0.097 29.899 29.700 0.171 0.000 0.782 63 E HN 0.083 nan 8.360 nan 0.000 0.491 64 F N 3.078 123.197 119.950 0.282 0.000 2.661 64 F HA 0.077 4.604 4.527 0.001 0.000 0.356 64 F C 0.295 176.183 175.800 0.148 0.000 1.244 64 F CA -1.300 56.836 58.000 0.227 0.000 1.290 64 F CB -0.630 38.442 39.000 0.119 0.000 1.677 64 F HN -0.318 nan 8.300 nan 0.000 0.649 65 V N 0.597 120.615 119.914 0.174 0.000 3.441 65 V HA 0.366 4.487 4.120 0.001 0.000 0.300 65 V C 0.606 176.667 176.094 -0.054 0.000 1.062 65 V CA -1.154 61.170 62.300 0.041 0.000 1.064 65 V CB 0.446 32.323 31.823 0.091 0.000 1.197 65 V HN 0.408 nan 8.190 nan 0.000 0.451 66 E N 0.437 120.607 120.200 -0.049 0.000 2.481 66 E HA 0.439 4.790 4.350 0.001 0.000 0.263 66 E C 0.278 176.847 176.600 -0.053 0.000 0.992 66 E CA 1.186 57.554 56.400 -0.053 0.000 0.938 66 E CB 0.489 30.167 29.700 -0.037 0.000 0.933 66 E HN 1.180 nan 8.360 nan 0.000 0.453 67 G N 1.710 110.468 108.800 -0.070 0.000 2.320 67 G HA2 0.195 4.156 3.960 0.001 0.000 0.297 67 G HA3 0.195 4.156 3.960 0.001 0.000 0.297 67 G C -1.373 173.372 174.900 -0.258 0.000 1.344 67 G CA -1.051 43.907 45.100 -0.236 0.000 0.851 67 G HN 0.406 nan 8.290 nan 0.000 0.567 68 I N 0.887 121.244 120.570 -0.355 0.000 2.321 68 I HA 0.448 4.618 4.170 0.001 0.000 0.291 68 I C -0.790 175.132 176.117 -0.325 0.000 0.998 68 I CA -0.581 60.582 61.300 -0.228 0.000 1.227 68 I CB 1.074 38.995 38.000 -0.132 0.000 1.368 68 I HN 0.388 nan 8.210 nan 0.000 0.466 69 Y N 4.979 125.084 120.300 -0.324 0.000 2.468 69 Y HA 0.488 5.038 4.550 0.001 0.000 0.342 69 Y C 0.012 175.727 175.900 -0.309 0.000 1.021 69 Y CA -0.822 57.070 58.100 -0.345 0.000 1.079 69 Y CB 1.848 39.891 38.460 -0.694 0.000 1.226 69 Y HN 0.388 nan 8.280 nan 0.000 0.460 70 K N 1.861 122.202 120.400 -0.098 0.000 2.413 70 K HA 0.664 4.985 4.320 0.001 0.000 0.257 70 K C -2.065 174.525 176.600 -0.016 0.000 0.946 70 K CA -0.554 55.579 56.287 -0.256 0.000 0.823 70 K CB 1.167 33.063 32.500 -1.007 0.000 1.109 70 K HN 0.521 nan 8.250 nan 0.000 0.427 71 V N 4.543 124.496 119.914 0.065 0.000 2.328 71 V HA 0.241 4.361 4.120 0.001 0.000 0.278 71 V C -0.450 175.655 176.094 0.017 0.000 1.021 71 V CA -0.605 61.742 62.300 0.077 0.000 0.838 71 V CB 1.131 33.035 31.823 0.135 0.000 0.999 71 V HN 0.802 nan 8.190 nan 0.000 0.447 72 E N 5.175 125.382 120.200 0.012 0.000 2.109 72 E HA 0.490 4.841 4.350 0.001 0.000 0.278 72 E C -0.901 175.681 176.600 -0.031 0.000 0.954 72 E CA -0.418 55.946 56.400 -0.060 0.000 0.779 72 E CB 2.044 31.673 29.700 -0.118 0.000 1.093 72 E HN 0.573 nan 8.360 nan 0.000 0.401 73 I N 3.111 123.647 120.570 -0.056 0.000 2.312 73 I HA 0.096 4.267 4.170 0.001 0.000 0.290 73 I C -0.223 175.888 176.117 -0.009 0.000 1.008 73 I CA -0.631 60.633 61.300 -0.060 0.000 1.226 73 I CB 1.026 38.951 38.000 -0.126 0.000 1.371 73 I HN 0.281 nan 8.210 nan 0.000 0.468 74 D N 5.398 125.816 120.400 0.030 0.000 2.608 74 D HA 0.015 4.655 4.640 0.001 0.000 0.224 74 D C 1.658 178.007 176.300 0.081 0.000 1.123 74 D CA 0.089 54.147 54.000 0.096 0.000 1.030 74 D CB 0.548 41.419 40.800 0.119 0.000 1.093 74 D HN 0.626 nan 8.370 nan 0.000 0.497 75 T N -1.541 113.062 114.554 0.082 0.000 2.821 75 T HA -0.203 4.148 4.350 0.001 0.000 0.267 75 T C 1.767 176.633 174.700 0.276 0.000 1.046 75 T CA 0.740 62.909 62.100 0.115 0.000 1.139 75 T CB 0.199 69.172 68.868 0.175 0.000 0.871 75 T HN 0.216 nan 8.240 nan 0.000 0.454 76 K N 1.112 121.670 120.400 0.263 0.000 2.002 76 K HA -0.085 4.235 4.320 0.001 0.000 0.209 76 K C 2.573 179.292 176.600 0.198 0.000 1.048 76 K CA 1.619 58.058 56.287 0.254 0.000 0.930 76 K CB -0.438 32.153 32.500 0.151 0.000 0.714 76 K HN 0.319 nan 8.250 nan 0.000 0.438 77 S N -0.117 115.671 115.700 0.147 0.000 2.400 77 S HA -0.173 4.298 4.470 0.001 0.000 0.232 77 S C 1.540 176.196 174.600 0.093 0.000 1.025 77 S CA 1.277 59.541 58.200 0.108 0.000 0.993 77 S CB -0.435 62.823 63.200 0.096 0.000 0.808 77 S HN 0.442 nan 8.310 nan 0.000 0.478 78 Y N 0.661 120.927 120.300 -0.057 0.000 2.133 78 Y HA -0.134 4.417 4.550 0.001 0.000 0.287 78 Y C 1.843 177.634 175.900 -0.183 0.000 1.134 78 Y CA 1.273 59.254 58.100 -0.199 0.000 1.133 78 Y CB -0.613 37.611 38.460 -0.393 0.000 0.987 78 Y HN 0.261 nan 8.280 nan 0.000 0.502 79 W N 0.990 122.315 121.300 0.042 0.000 2.363 79 W HA -0.111 4.549 4.660 0.001 0.000 0.296 79 W C 2.419 178.896 176.519 -0.071 0.000 1.212 79 W CA 1.204 58.515 57.345 -0.056 0.000 1.260 79 W CB -0.178 29.333 29.460 0.086 0.000 1.131 79 W HN -0.087 nan 8.180 nan 0.000 0.530 80 K N 0.114 120.615 120.400 0.169 0.000 2.057 80 K HA -0.134 4.186 4.320 0.001 0.000 0.207 80 K C 2.213 178.829 176.600 0.026 0.000 1.049 80 K CA 1.394 57.738 56.287 0.094 0.000 0.931 80 K CB -0.509 32.041 32.500 0.083 0.000 0.714 80 K HN 0.121 nan 8.250 nan 0.000 0.440 81 A N 0.967 123.772 122.820 -0.025 0.000 2.067 81 A HA -0.073 4.247 4.320 0.001 0.000 0.219 81 A C 1.813 179.345 177.584 -0.086 0.000 1.158 81 A CA 1.065 53.068 52.037 -0.058 0.000 0.661 81 A CB -0.318 18.635 19.000 -0.079 0.000 0.801 81 A HN 0.183 nan 8.150 nan 0.000 0.452 82 L N -1.362 119.791 121.223 -0.117 0.000 2.592 82 L HA 0.219 4.560 4.340 0.001 0.000 0.227 82 L C 1.556 178.428 176.870 0.004 0.000 1.127 82 L CA 0.456 55.243 54.840 -0.088 0.000 0.884 82 L CB -0.133 41.836 42.059 -0.149 0.000 1.065 82 L HN 0.540 nan 8.230 nan 0.000 0.457 83 G N 0.767 109.580 108.800 0.022 0.000 2.147 83 G HA2 -0.236 3.725 3.960 0.001 0.000 0.244 83 G HA3 -0.236 3.725 3.960 0.001 0.000 0.244 83 G C 0.176 175.110 174.900 0.058 0.000 1.005 83 G CA -0.151 44.971 45.100 0.035 0.000 0.713 83 G HN 0.175 nan 8.290 nan 0.000 0.515 84 I N 0.726 121.358 120.570 0.103 0.000 2.577 84 I HA 0.440 4.611 4.170 0.001 0.000 0.305 84 I C 0.501 176.674 176.117 0.094 0.000 0.986 84 I CA -0.542 60.820 61.300 0.103 0.000 1.189 84 I CB 1.764 39.873 38.000 0.182 0.000 1.355 84 I HN 0.031 nan 8.210 nan 0.000 0.476 85 S N 6.578 122.297 115.700 0.031 0.000 2.466 85 S HA 0.440 4.911 4.470 0.001 0.000 0.313 85 S C -2.028 172.567 174.600 -0.008 0.000 1.078 85 S CA -0.877 57.340 58.200 0.028 0.000 1.115 85 S CB 0.388 63.597 63.200 0.014 0.000 1.006 85 S HN 0.473 nan 8.310 nan 0.000 0.487 86 P HA 0.501 nan 4.420 nan 0.000 0.314 86 P C 0.332 177.695 177.300 0.106 0.000 1.306 86 P CA -0.749 62.340 63.100 -0.018 0.000 0.782 86 P CB 0.751 32.484 31.700 0.054 0.000 1.337 87 F N -1.200 118.709 119.950 -0.068 0.000 2.480 87 F HA 0.222 4.749 4.527 0.001 0.000 0.280 87 F C 0.841 176.539 175.800 -0.170 0.000 1.002 87 F CA 0.421 58.322 58.000 -0.165 0.000 1.325 87 F CB -0.565 38.247 39.000 -0.315 0.000 1.134 87 F HN 0.195 nan 8.300 nan 0.000 0.646 88 H N 1.112 120.279 119.070 0.163 0.000 2.652 88 H HA 0.129 4.685 4.556 0.001 0.000 0.349 88 H C 1.194 176.495 175.328 -0.045 0.000 1.099 88 H CA 0.162 56.237 56.048 0.044 0.000 1.417 88 H CB 0.695 30.623 29.762 0.277 0.000 1.457 88 H HN 0.097 nan 8.280 nan 0.000 0.568 89 E N 1.980 122.114 120.200 -0.110 0.000 2.072 89 E HA -0.078 4.273 4.350 0.001 0.000 0.191 89 E C 0.343 176.842 176.600 -0.168 0.000 0.985 89 E CA 1.257 57.512 56.400 -0.241 0.000 0.801 89 E CB 0.144 29.533 29.700 -0.517 0.000 0.750 89 E HN 0.780 nan 8.360 nan 0.000 0.452 90 H N -3.356 115.756 119.070 0.070 0.000 2.917 90 H HA 0.620 5.177 4.556 0.001 0.000 0.299 90 H C -1.312 173.926 175.328 -0.149 0.000 1.418 90 H CA -0.833 55.205 56.048 -0.017 0.000 1.138 90 H CB 0.883 30.630 29.762 -0.024 0.000 1.830 90 H HN -0.032 nan 8.280 nan 0.000 0.514 91 A N 1.080 123.812 122.820 -0.146 0.000 2.271 91 A HA 0.408 4.728 4.320 0.001 0.000 0.317 91 A C -0.356 177.151 177.584 -0.129 0.000 1.245 91 A CA -0.519 51.204 52.037 -0.524 0.000 0.857 91 A CB 0.779 19.192 19.000 -0.979 0.000 1.175 91 A HN 0.628 nan 8.150 nan 0.000 0.512 92 E N 1.818 122.029 120.200 0.018 0.000 2.145 92 E HA 0.534 4.885 4.350 0.001 0.000 0.270 92 E C -1.412 175.233 176.600 0.076 0.000 0.906 92 E CA -0.378 56.046 56.400 0.039 0.000 0.761 92 E CB 1.568 31.316 29.700 0.079 0.000 1.116 92 E HN 0.393 nan 8.360 nan 0.000 0.408 93 V N 5.223 125.180 119.914 0.073 0.000 2.350 93 V HA 0.329 4.450 4.120 0.001 0.000 0.285 93 V C -0.583 175.652 176.094 0.235 0.000 1.014 93 V CA -0.775 61.618 62.300 0.155 0.000 0.831 93 V CB 1.476 33.387 31.823 0.145 0.000 1.000 93 V HN 0.437 nan 8.190 nan 0.000 0.433 94 V N 6.723 126.785 119.914 0.247 0.000 2.448 94 V HA 0.738 4.859 4.120 0.001 0.000 0.295 94 V C -0.527 175.786 176.094 0.366 0.000 1.025 94 V CA -0.538 61.907 62.300 0.241 0.000 0.859 94 V CB 1.307 33.244 31.823 0.190 0.000 0.988 94 V HN 0.819 nan 8.190 nan 0.000 0.431 95 F N 0.972 120.999 119.950 0.129 0.000 2.678 95 F HA 0.707 5.235 4.527 0.001 0.000 0.308 95 F C -0.416 175.446 175.800 0.104 0.000 1.118 95 F CA -0.889 57.171 58.000 0.099 0.000 0.959 95 F CB 1.184 40.222 39.000 0.063 0.000 1.305 95 F HN 0.246 nan 8.300 nan 0.000 0.443 96 T N 2.263 116.924 114.554 0.178 0.000 2.869 96 T HA 0.697 5.048 4.350 0.001 0.000 0.295 96 T C -0.169 174.620 174.700 0.149 0.000 0.987 96 T CA 0.185 62.331 62.100 0.078 0.000 1.109 96 T CB 0.939 69.856 68.868 0.082 0.000 0.932 96 T HN 0.941 nan 8.240 nan 0.000 0.518 97 A N 3.307 126.133 122.820 0.009 0.000 2.401 97 A HA 0.695 5.016 4.320 0.001 0.000 0.310 97 A C 0.505 178.048 177.584 -0.067 0.000 1.075 97 A CA -0.883 51.100 52.037 -0.089 0.000 0.746 97 A CB 0.665 19.313 19.000 -0.587 0.000 1.277 97 A HN 0.816 nan 8.150 nan 0.000 0.425 98 N N 0.514 119.265 118.700 0.084 0.000 2.753 98 N HA -0.185 4.556 4.740 0.001 0.000 0.251 98 N C 0.220 175.741 175.510 0.019 0.000 1.097 98 N CA 1.386 54.449 53.050 0.023 0.000 0.786 98 N CB -0.834 37.562 38.487 -0.152 0.000 1.137 98 N HN 0.929 nan 8.380 nan 0.000 0.566 99 D N -0.981 119.447 120.400 0.046 0.000 2.363 99 D HA 0.044 4.685 4.640 0.001 0.000 0.226 99 D C 0.319 176.637 176.300 0.031 0.000 1.020 99 D CA 0.439 54.457 54.000 0.029 0.000 0.892 99 D CB -0.052 40.767 40.800 0.032 0.000 0.900 99 D HN 0.125 nan 8.370 nan 0.000 0.531 100 S N -0.304 115.420 115.700 0.041 0.000 2.809 100 S HA 0.579 5.049 4.470 0.001 0.000 0.248 100 S C 0.445 175.060 174.600 0.025 0.000 1.071 100 S CA -0.196 58.022 58.200 0.030 0.000 1.059 100 S CB 0.744 63.963 63.200 0.033 0.000 0.923 100 S HN 0.732 nan 8.310 nan 0.000 0.516 101 G N 2.628 111.442 108.800 0.023 0.000 2.710 101 G HA2 -0.107 3.853 3.960 0.001 0.000 0.668 101 G HA3 -0.107 3.853 3.960 0.001 0.000 0.668 101 G C -3.486 171.431 174.900 0.029 0.000 1.320 101 G CA -1.349 43.763 45.100 0.021 0.000 0.860 101 G HN 0.170 nan 8.290 nan 0.000 0.538 102 P HA 0.461 nan 4.420 nan 0.000 0.271 102 P C -0.128 177.196 177.300 0.041 0.000 1.216 102 P CA 0.020 63.151 63.100 0.052 0.000 0.771 102 P CB 0.718 32.454 31.700 0.061 0.000 0.864 103 R N 2.387 122.926 120.500 0.065 0.000 2.855 103 R HA 0.519 4.859 4.340 0.001 0.000 0.266 103 R C -0.177 176.084 176.300 -0.065 0.000 1.034 103 R CA -1.001 55.033 56.100 -0.110 0.000 0.944 103 R CB 1.872 31.945 30.300 -0.377 0.000 1.219 103 R HN 0.443 nan 8.270 nan 0.000 0.474 104 R N 0.943 121.326 120.500 -0.194 0.000 2.338 104 R HA 0.424 4.765 4.340 0.001 0.000 0.317 104 R C -0.983 175.199 176.300 -0.195 0.000 0.968 104 R CA -0.439 55.638 56.100 -0.039 0.000 0.849 104 R CB 1.162 31.455 30.300 -0.012 0.000 1.128 104 R HN 0.429 nan 8.270 nan 0.000 0.448 105 Y N 0.541 120.892 120.300 0.084 0.000 2.364 105 Y HA 0.326 4.876 4.550 0.001 0.000 0.340 105 Y C 0.255 176.129 175.900 -0.042 0.000 0.975 105 Y CA -0.661 57.446 58.100 0.011 0.000 1.089 105 Y CB 2.422 40.911 38.460 0.047 0.000 1.192 105 Y HN 0.399 nan 8.280 nan 0.000 0.454 106 T N 5.146 119.730 114.554 0.050 0.000 2.779 106 T HA 0.487 4.838 4.350 0.001 0.000 0.280 106 T C -0.529 174.149 174.700 -0.037 0.000 0.987 106 T CA -0.540 61.558 62.100 -0.003 0.000 0.966 106 T CB 0.503 69.359 68.868 -0.020 0.000 0.933 106 T HN 0.253 nan 8.240 nan 0.000 0.442 107 I N 3.371 123.909 120.570 -0.054 0.000 2.307 107 I HA 0.521 4.691 4.170 0.001 0.000 0.289 107 I C 0.459 176.542 176.117 -0.056 0.000 1.021 107 I CA -0.995 60.264 61.300 -0.068 0.000 1.224 107 I CB 0.416 38.379 38.000 -0.061 0.000 1.376 107 I HN 0.656 nan 8.210 nan 0.000 0.470 108 A N 5.671 128.465 122.820 -0.044 0.000 2.317 108 A HA 0.923 5.244 4.320 0.001 0.000 0.327 108 A C -0.259 177.312 177.584 -0.020 0.000 1.178 108 A CA -0.440 51.575 52.037 -0.037 0.000 0.817 108 A CB 1.265 20.249 19.000 -0.027 0.000 1.189 108 A HN 0.819 nan 8.150 nan 0.000 0.489 109 A N 1.464 124.267 122.820 -0.028 0.000 2.449 109 A HA 0.693 5.013 4.320 0.001 0.000 0.302 109 A C -1.445 176.140 177.584 0.001 0.000 1.048 109 A CA -0.416 51.620 52.037 -0.003 0.000 0.708 109 A CB 1.314 20.291 19.000 -0.039 0.000 1.274 109 A HN 1.549 nan 8.150 nan 0.000 0.410 110 L N 2.535 123.791 121.223 0.055 0.000 2.333 110 L HA 0.739 5.080 4.340 0.001 0.000 0.280 110 L C -1.345 175.610 176.870 0.142 0.000 1.004 110 L CA -0.298 54.584 54.840 0.071 0.000 0.820 110 L CB 1.211 43.312 42.059 0.070 0.000 1.247 110 L HN 0.622 nan 8.230 nan 0.000 0.416 111 L N 4.271 125.591 121.223 0.161 0.000 2.322 111 L HA 0.719 5.059 4.340 0.001 0.000 0.281 111 L C -0.212 176.970 176.870 0.520 0.000 1.014 111 L CA -0.402 54.638 54.840 0.333 0.000 0.815 111 L CB 1.830 44.029 42.059 0.234 0.000 1.247 111 L HN 0.612 nan 8.230 nan 0.000 0.421 112 S N 1.757 117.758 115.700 0.501 0.000 2.599 112 S HA 0.452 4.923 4.470 0.001 0.000 0.287 112 S C -2.081 172.501 174.600 -0.031 0.000 1.105 112 S CA -1.022 57.345 58.200 0.278 0.000 0.899 112 S CB 2.388 65.655 63.200 0.111 0.000 1.100 112 S HN 0.364 nan 8.310 nan 0.000 0.482 113 P HA -0.011 nan 4.420 nan 0.000 0.217 113 P C 0.293 177.454 177.300 -0.232 0.000 1.148 113 P CA 1.148 63.706 63.100 -0.903 0.000 0.828 113 P CB 0.070 31.304 31.700 -0.776 0.000 0.783 114 C N -1.998 117.257 119.300 -0.075 0.000 2.994 114 C HA 0.535 4.995 4.460 0.001 0.000 0.284 114 C C 0.677 175.776 174.990 0.182 0.000 1.404 114 C CA -0.133 58.896 59.018 0.019 0.000 1.775 114 C CB -1.161 26.486 27.740 -0.155 0.000 2.458 114 C HN 0.147 nan 8.230 nan 0.000 0.593 115 S N 0.176 116.020 115.700 0.240 0.000 2.543 115 S HA 0.711 5.182 4.470 0.001 0.000 0.274 115 S C -1.712 172.987 174.600 0.164 0.000 1.149 115 S CA -0.359 57.922 58.200 0.136 0.000 0.866 115 S CB 1.148 64.370 63.200 0.035 0.000 1.111 115 S HN 0.500 nan 8.310 nan 0.000 0.457 116 Y N 0.278 120.560 120.300 -0.030 0.000 2.597 116 Y HA 0.842 5.392 4.550 0.001 0.000 0.340 116 Y C -0.669 175.220 175.900 -0.019 0.000 1.097 116 Y CA -0.801 57.292 58.100 -0.011 0.000 1.037 116 Y CB 1.152 39.590 38.460 -0.037 0.000 1.305 116 Y HN 0.672 nan 8.280 nan 0.000 0.463 117 S N 1.046 116.847 115.700 0.167 0.000 2.526 117 S HA 0.802 5.273 4.470 0.001 0.000 0.293 117 S C -1.102 173.592 174.600 0.158 0.000 1.092 117 S CA -0.464 57.787 58.200 0.086 0.000 0.980 117 S CB 1.985 65.205 63.200 0.033 0.000 1.048 117 S HN 1.095 nan 8.310 nan 0.000 0.483 118 T N 1.017 115.646 114.554 0.125 0.000 2.900 118 T HA 0.716 5.066 4.350 0.001 0.000 0.295 118 T C -1.162 173.564 174.700 0.044 0.000 1.044 118 T CA -0.259 61.897 62.100 0.093 0.000 0.995 118 T CB 1.924 70.866 68.868 0.123 0.000 1.072 118 T HN 0.910 nan 8.240 nan 0.000 0.473 119 T N 1.806 116.369 114.554 0.015 0.000 2.909 119 T HA 0.761 5.112 4.350 0.001 0.000 0.299 119 T C -1.335 173.347 174.700 -0.029 0.000 1.073 119 T CA -0.359 61.739 62.100 -0.003 0.000 0.999 119 T CB 1.233 70.100 68.868 -0.001 0.000 1.098 119 T HN 0.922 nan 8.240 nan 0.000 0.477 120 A N 2.956 125.751 122.820 -0.041 0.000 2.330 120 A HA 0.783 5.103 4.320 0.001 0.000 0.327 120 A C -0.875 176.682 177.584 -0.046 0.000 1.155 120 A CA -0.540 51.456 52.037 -0.068 0.000 0.803 120 A CB 1.172 20.108 19.000 -0.106 0.000 1.208 120 A HN 0.729 nan 8.150 nan 0.000 0.477 121 V N 3.068 122.954 119.914 -0.047 0.000 2.409 121 V HA 0.467 4.587 4.120 0.001 0.000 0.291 121 V C -0.506 175.539 176.094 -0.082 0.000 1.020 121 V CA -0.468 61.802 62.300 -0.050 0.000 0.848 121 V CB 1.377 33.177 31.823 -0.039 0.000 0.990 121 V HN 0.635 nan 8.190 nan 0.000 0.430 122 V N 4.379 124.224 119.914 -0.115 0.000 2.444 122 V HA 0.737 4.858 4.120 0.001 0.000 0.294 122 V C 0.170 176.151 176.094 -0.188 0.000 1.022 122 V CA -0.301 61.857 62.300 -0.236 0.000 0.850 122 V CB 2.051 33.730 31.823 -0.241 0.000 0.992 122 V HN 1.021 nan 8.190 nan 0.000 0.426 123 T N 0.747 115.177 114.554 -0.207 0.000 2.906 123 T HA 0.497 4.847 4.350 0.001 0.000 0.295 123 T C -0.701 173.925 174.700 -0.125 0.000 1.061 123 T CA -0.820 61.203 62.100 -0.128 0.000 1.000 123 T CB 2.053 70.874 68.868 -0.080 0.000 1.103 123 T HN 0.424 nan 8.240 nan 0.000 0.486 124 N N 3.254 121.907 118.700 -0.079 0.000 2.419 124 N HA 0.410 5.150 4.740 0.001 0.000 0.264 124 N C -1.687 173.803 175.510 -0.033 0.000 1.031 124 N CA -1.332 51.685 53.050 -0.055 0.000 0.951 124 N CB 0.751 39.214 38.487 -0.039 0.000 1.101 124 N HN 0.665 nan 8.380 nan 0.000 0.488 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 125 P CB 0.000 31.706 31.700 0.010 0.000 0.726