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 1ict_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE 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 0.000 175.010 174.990 0.033 0.000 1.270 10 C CA 0.000 59.035 59.018 0.029 0.000 1.963 10 C CB 0.000 27.758 27.740 0.030 0.000 2.134 11 P HA -0.072 nan 4.420 nan 0.000 0.215 11 P C 0.240 177.578 177.300 0.063 0.000 1.157 11 P CA 0.862 64.043 63.100 0.135 0.000 0.868 11 P CB 0.321 32.173 31.700 0.254 0.000 0.788 12 L N -1.172 119.942 121.223 -0.182 0.000 2.329 12 L HA 0.631 4.970 4.340 -0.001 0.000 0.279 12 L C -0.684 176.122 176.870 -0.106 0.000 1.014 12 L CA -0.487 54.210 54.840 -0.238 0.000 0.814 12 L CB 1.365 43.046 42.059 -0.629 0.000 1.257 12 L HN -0.187 nan 8.230 nan 0.000 0.424 13 M N 4.710 124.276 119.600 -0.057 0.000 2.433 13 M HA 0.652 5.131 4.480 -0.001 0.000 0.290 13 M C -1.962 174.310 176.300 -0.048 0.000 1.173 13 M CA -0.642 54.641 55.300 -0.028 0.000 0.905 13 M CB 2.189 34.794 32.600 0.009 0.000 1.692 13 M HN 0.364 nan 8.290 nan 0.000 0.462 14 V N 3.261 123.144 119.914 -0.051 0.000 2.487 14 V HA 0.596 4.715 4.120 -0.001 0.000 0.298 14 V C -0.932 175.126 176.094 -0.060 0.000 1.028 14 V CA -0.739 61.518 62.300 -0.071 0.000 0.860 14 V CB 1.767 33.532 31.823 -0.096 0.000 0.991 14 V HN 0.768 nan 8.190 nan 0.000 0.427 15 K N 3.826 124.190 120.400 -0.060 0.000 2.413 15 K HA 0.752 5.072 4.320 -0.001 0.000 0.257 15 K C -1.465 175.090 176.600 -0.074 0.000 0.946 15 K CA -0.351 55.904 56.287 -0.052 0.000 0.823 15 K CB 1.778 34.259 32.500 -0.032 0.000 1.109 15 K HN 0.468 nan 8.250 nan 0.000 0.427 16 V N 5.817 125.673 119.914 -0.097 0.000 2.656 16 V HA 0.583 4.702 4.120 -0.001 0.000 0.307 16 V C -0.671 175.349 176.094 -0.124 0.000 1.051 16 V CA -0.875 61.345 62.300 -0.134 0.000 0.893 16 V CB 1.478 33.170 31.823 -0.218 0.000 0.999 16 V HN 0.664 nan 8.190 nan 0.000 0.426 17 L N 2.571 123.735 121.223 -0.100 0.000 2.371 17 L HA 0.672 5.011 4.340 -0.001 0.000 0.262 17 L C -0.901 175.956 176.870 -0.022 0.000 1.006 17 L CA -0.640 54.170 54.840 -0.051 0.000 0.818 17 L CB 2.385 44.444 42.059 -0.001 0.000 1.354 17 L HN 0.528 nan 8.230 nan 0.000 0.415 18 D N 0.820 121.249 120.400 0.049 0.000 2.349 18 D HA 0.391 5.030 4.640 -0.001 0.000 0.232 18 D C 0.345 176.774 176.300 0.214 0.000 1.071 18 D CA -0.243 53.871 54.000 0.190 0.000 0.832 18 D CB 2.368 43.321 40.800 0.255 0.000 1.086 18 D HN 0.662 nan 8.370 nan 0.000 0.504 19 A N 3.468 126.442 122.820 0.257 0.000 2.119 19 A HA 0.009 4.329 4.320 -0.001 0.000 0.216 19 A C 1.954 179.642 177.584 0.172 0.000 1.152 19 A CA 0.495 52.641 52.037 0.182 0.000 0.708 19 A CB 0.101 19.198 19.000 0.161 0.000 0.805 19 A HN 0.492 nan 8.150 nan 0.000 0.460 20 V N -0.245 119.813 119.914 0.238 0.000 2.302 20 V HA -0.163 3.956 4.120 -0.001 0.000 0.243 20 V C 2.524 178.707 176.094 0.149 0.000 1.036 20 V CA 2.141 64.544 62.300 0.171 0.000 1.020 20 V CB -0.641 31.293 31.823 0.184 0.000 0.657 20 V HN 0.492 nan 8.190 nan 0.000 0.453 21 R N 0.193 120.804 120.500 0.185 0.000 2.210 21 R HA 0.289 4.629 4.340 -0.001 0.000 0.203 21 R C 1.454 177.816 176.300 0.104 0.000 1.010 21 R CA 0.742 56.922 56.100 0.133 0.000 1.008 21 R CB -0.172 30.212 30.300 0.140 0.000 0.923 21 R HN 0.572 nan 8.270 nan 0.000 0.469 22 G N 1.046 109.914 108.800 0.113 0.000 2.289 22 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.280 22 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.280 22 G C -0.146 174.794 174.900 0.067 0.000 1.089 22 G CA 0.416 45.566 45.100 0.082 0.000 0.939 22 G HN 0.497 nan 8.290 nan 0.000 0.499 23 S N -1.592 114.153 115.700 0.075 0.000 2.705 23 S HA 0.892 5.361 4.470 -0.001 0.000 0.280 23 S C -3.242 171.384 174.600 0.044 0.000 1.174 23 S CA -1.287 56.946 58.200 0.055 0.000 0.823 23 S CB 2.525 65.760 63.200 0.059 0.000 1.162 23 S HN 0.073 nan 8.310 nan 0.000 0.487 24 P HA 0.381 nan 4.420 nan 0.000 0.271 24 P C -1.146 176.143 177.300 -0.020 0.000 1.218 24 P CA -0.181 62.913 63.100 -0.010 0.000 0.780 24 P CB 0.478 32.172 31.700 -0.010 0.000 0.901 25 A N 4.043 126.790 122.820 -0.121 0.000 2.666 25 A HA 0.326 4.646 4.320 -0.001 0.000 0.312 25 A C 0.052 177.530 177.584 -0.177 0.000 1.471 25 A CA -0.281 51.596 52.037 -0.266 0.000 1.134 25 A CB -1.223 17.325 19.000 -0.754 0.000 1.129 25 A HN 0.410 nan 8.150 nan 0.000 0.539 26 I N 1.720 122.298 120.570 0.014 0.000 2.779 26 I HA 0.078 4.248 4.170 -0.001 0.000 0.285 26 I C 1.025 177.164 176.117 0.037 0.000 1.134 26 I CA 0.142 61.448 61.300 0.011 0.000 1.398 26 I CB 0.188 38.209 38.000 0.033 0.000 1.404 26 I HN 0.684 nan 8.210 nan 0.000 0.587 27 N N 1.709 120.401 118.700 -0.013 0.000 2.735 27 N HA -0.144 4.595 4.740 -0.001 0.000 0.248 27 N C -0.982 174.519 175.510 -0.015 0.000 1.083 27 N CA 0.376 53.420 53.050 -0.010 0.000 0.703 27 N CB -0.793 37.704 38.487 0.017 0.000 1.005 27 N HN 0.322 nan 8.380 nan 0.000 0.550 28 V N 0.760 120.617 119.914 -0.095 0.000 2.368 28 V HA 0.464 4.584 4.120 -0.001 0.000 0.266 28 V C 0.991 177.010 176.094 -0.126 0.000 1.045 28 V CA -0.838 61.377 62.300 -0.142 0.000 0.899 28 V CB 1.373 32.998 31.823 -0.329 0.000 1.006 28 V HN 0.355 nan 8.190 nan 0.000 0.470 29 A N 5.872 128.646 122.820 -0.077 0.000 2.496 29 A HA 0.447 4.766 4.320 -0.001 0.000 0.278 29 A C -0.077 177.437 177.584 -0.118 0.000 1.137 29 A CA 0.047 52.029 52.037 -0.092 0.000 0.805 29 A CB -0.237 18.782 19.000 0.030 0.000 1.077 29 A HN 0.691 nan 8.150 nan 0.000 0.513 30 V N 5.592 125.367 119.914 -0.232 0.000 2.398 30 V HA 0.320 4.439 4.120 -0.001 0.000 0.286 30 V C -0.085 175.794 176.094 -0.357 0.000 1.026 30 V CA -0.522 61.649 62.300 -0.214 0.000 0.868 30 V CB 1.163 32.876 31.823 -0.184 0.000 0.982 30 V HN 0.875 nan 8.190 nan 0.000 0.443 31 H N 3.236 122.176 119.070 -0.216 0.000 2.505 31 H HA 0.521 5.076 4.556 -0.001 0.000 0.338 31 H C -1.022 174.083 175.328 -0.372 0.000 1.057 31 H CA -0.498 55.404 56.048 -0.243 0.000 1.202 31 H CB 2.323 31.895 29.762 -0.317 0.000 1.466 31 H HN 0.417 nan 8.280 nan 0.000 0.499 32 V N 5.772 125.668 119.914 -0.031 0.000 2.347 32 V HA 0.310 4.430 4.120 -0.001 0.000 0.280 32 V C -0.062 176.257 176.094 0.375 0.000 1.021 32 V CA -0.491 61.845 62.300 0.059 0.000 0.847 32 V CB 0.434 32.365 31.823 0.181 0.000 0.990 32 V HN 0.584 nan 8.190 nan 0.000 0.444 33 F N 3.391 123.425 119.950 0.140 0.000 2.541 33 F HA 0.737 5.264 4.527 -0.001 0.000 0.331 33 F C 0.377 176.263 175.800 0.144 0.000 1.057 33 F CA -1.215 56.889 58.000 0.174 0.000 0.975 33 F CB 2.278 41.330 39.000 0.087 0.000 1.246 33 F HN 0.345 nan 8.300 nan 0.000 0.484 34 R N 1.881 122.572 120.500 0.319 0.000 2.686 34 R HA 0.320 4.659 4.340 -0.001 0.000 0.283 34 R C -0.897 175.401 176.300 -0.003 0.000 0.978 34 R CA -0.801 55.192 56.100 -0.179 0.000 0.897 34 R CB 2.281 32.359 30.300 -0.371 0.000 1.192 34 R HN 0.708 nan 8.270 nan 0.000 0.457 35 K N 1.404 121.681 120.400 -0.205 0.000 2.188 35 K HA 0.386 4.705 4.320 -0.001 0.000 0.246 35 K C -0.955 175.464 176.600 -0.301 0.000 1.026 35 K CA 0.221 56.248 56.287 -0.434 0.000 0.871 35 K CB 0.776 32.933 32.500 -0.572 0.000 1.042 35 K HN 0.643 nan 8.250 nan 0.000 0.509 36 A N 0.222 122.839 122.820 -0.337 0.000 2.515 36 A HA 0.592 4.912 4.320 -0.001 0.000 0.296 36 A C 0.198 177.660 177.584 -0.204 0.000 1.094 36 A CA -0.137 51.772 52.037 -0.214 0.000 0.718 36 A CB 1.342 20.238 19.000 -0.173 0.000 1.307 36 A HN 0.741 nan 8.150 nan 0.000 0.408 37 A N -0.127 122.609 122.820 -0.139 0.000 2.024 37 A HA -0.105 4.215 4.320 -0.001 0.000 0.220 37 A C 1.346 178.858 177.584 -0.120 0.000 1.164 37 A CA 2.463 54.430 52.037 -0.117 0.000 0.643 37 A CB -0.478 18.473 19.000 -0.082 0.000 0.806 37 A HN 0.824 nan 8.150 nan 0.000 0.451 38 D N -0.809 119.515 120.400 -0.126 0.000 2.363 38 D HA -0.009 4.630 4.640 -0.001 0.000 0.226 38 D C -0.098 176.109 176.300 -0.155 0.000 1.020 38 D CA 0.616 54.546 54.000 -0.116 0.000 0.892 38 D CB -0.154 40.587 40.800 -0.098 0.000 0.900 38 D HN 0.365 nan 8.370 nan 0.000 0.531 39 D N -0.299 119.968 120.400 -0.222 0.000 3.041 39 D HA -0.144 4.495 4.640 -0.001 0.000 0.220 39 D C -0.317 175.733 176.300 -0.417 0.000 1.157 39 D CA 1.193 55.002 54.000 -0.318 0.000 0.876 39 D CB -1.533 39.135 40.800 -0.221 0.000 1.107 39 D HN 0.363 nan 8.370 nan 0.000 0.422 40 T N -2.353 111.986 114.554 -0.359 0.000 2.936 40 T HA 0.572 4.921 4.350 -0.001 0.000 0.282 40 T C 0.216 174.667 174.700 -0.416 0.000 1.003 40 T CA -0.769 61.150 62.100 -0.302 0.000 1.005 40 T CB 1.219 70.008 68.868 -0.133 0.000 1.097 40 T HN 0.095 nan 8.240 nan 0.000 0.532 41 W N 0.902 122.141 121.300 -0.101 0.000 2.391 41 W HA 0.456 5.116 4.660 0.000 0.000 0.311 41 W C 0.174 176.562 176.519 -0.218 0.000 1.087 41 W CA -0.745 56.521 57.345 -0.131 0.000 1.209 41 W CB 0.900 30.302 29.460 -0.098 0.000 1.273 41 W HN 0.450 nan 8.180 nan 0.000 0.482 42 E N 3.619 123.865 120.200 0.077 0.000 2.174 42 E HA 0.236 4.585 4.350 -0.001 0.000 0.282 42 E C -2.344 174.294 176.600 0.065 0.000 0.992 42 E CA -2.212 54.199 56.400 0.018 0.000 0.803 42 E CB 1.154 30.881 29.700 0.046 0.000 1.090 42 E HN 0.006 nan 8.360 nan 0.000 0.396 43 P HA 0.036 nan 4.420 nan 0.000 0.268 43 P C 0.041 177.500 177.300 0.264 0.000 1.282 43 P CA 0.128 63.297 63.100 0.116 0.000 0.880 43 P CB -0.211 31.492 31.700 0.006 0.000 0.971 44 F N 4.036 124.136 119.950 0.250 0.000 2.098 44 F HA 0.166 4.692 4.527 -0.002 0.000 0.294 44 F C 1.005 176.902 175.800 0.162 0.000 1.107 44 F CA 1.438 59.562 58.000 0.207 0.000 1.234 44 F CB 0.214 39.388 39.000 0.290 0.000 1.002 44 F HN 0.264 nan 8.300 nan 0.000 0.472 45 A N -1.418 121.627 122.820 0.374 0.000 2.568 45 A HA 0.725 5.044 4.320 -0.001 0.000 0.291 45 A C -0.978 176.684 177.584 0.129 0.000 1.159 45 A CA -0.312 51.834 52.037 0.181 0.000 0.679 45 A CB 1.071 20.183 19.000 0.187 0.000 1.285 45 A HN 0.017 nan 8.150 nan 0.000 0.428 46 S N -1.754 113.952 115.700 0.011 0.000 2.552 46 S HA 0.854 5.323 4.470 -0.001 0.000 0.272 46 S C -0.346 174.163 174.600 -0.152 0.000 1.150 46 S CA 0.013 58.139 58.200 -0.124 0.000 0.849 46 S CB 1.966 65.111 63.200 -0.093 0.000 1.113 46 S HN 2.314 nan 8.310 nan 0.000 0.458 47 G N 1.383 110.039 108.800 -0.239 0.000 2.356 47 G HA2 0.572 4.531 3.960 -0.001 0.000 0.294 47 G HA3 0.572 4.531 3.960 -0.001 0.000 0.294 47 G C -2.380 172.401 174.900 -0.198 0.000 1.423 47 G CA -0.902 44.090 45.100 -0.179 0.000 0.806 47 G HN 0.747 nan 8.290 nan 0.000 0.527 48 K N -1.153 119.158 120.400 -0.149 0.000 2.375 48 K HA 0.747 5.067 4.320 -0.001 0.000 0.249 48 K C -0.109 176.413 176.600 -0.129 0.000 0.942 48 K CA -0.705 55.503 56.287 -0.132 0.000 0.806 48 K CB 1.989 34.432 32.500 -0.094 0.000 1.227 48 K HN 0.736 nan 8.250 nan 0.000 0.430 49 T N -0.376 114.101 114.554 -0.129 0.000 2.870 49 T HA 0.102 4.451 4.350 -0.001 0.000 0.300 49 T C 0.699 175.341 174.700 -0.096 0.000 0.989 49 T CA -0.535 61.490 62.100 -0.126 0.000 1.139 49 T CB 0.673 69.457 68.868 -0.140 0.000 0.920 49 T HN 0.715 nan 8.240 nan 0.000 0.537 50 S N 1.977 117.619 115.700 -0.096 0.000 2.617 50 S HA 0.088 4.557 4.470 -0.001 0.000 0.255 50 S C 1.168 175.746 174.600 -0.037 0.000 1.318 50 S CA -0.373 57.788 58.200 -0.065 0.000 0.978 50 S CB 0.254 63.414 63.200 -0.066 0.000 0.961 50 S HN 0.889 nan 8.310 nan 0.000 0.582 51 E N 0.019 120.208 120.200 -0.018 0.000 2.401 51 E HA -0.121 4.229 4.350 -0.001 0.000 0.199 51 E C 1.644 178.244 176.600 -0.000 0.000 1.023 51 E CA 1.086 57.483 56.400 -0.005 0.000 0.859 51 E CB -0.249 29.452 29.700 0.001 0.000 0.780 51 E HN 0.778 nan 8.360 nan 0.000 0.523 52 S N -1.701 114.000 115.700 0.002 0.000 2.524 52 S HA 0.185 4.654 4.470 -0.001 0.000 0.216 52 S C 1.519 176.115 174.600 -0.005 0.000 0.987 52 S CA 0.326 58.532 58.200 0.009 0.000 0.909 52 S CB 0.674 63.893 63.200 0.032 0.000 0.781 52 S HN 0.367 nan 8.310 nan 0.000 0.521 53 G N 1.580 110.364 108.800 -0.026 0.000 2.141 53 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.242 53 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.242 53 G C -0.314 174.549 174.900 -0.062 0.000 0.982 53 G CA 0.176 45.242 45.100 -0.057 0.000 0.662 53 G HN 0.854 nan 8.290 nan 0.000 0.527 54 E N -0.886 119.293 120.200 -0.035 0.000 2.266 54 E HA 0.691 5.040 4.350 -0.001 0.000 0.268 54 E C -0.707 175.843 176.600 -0.084 0.000 0.879 54 E CA -1.423 54.965 56.400 -0.021 0.000 0.762 54 E CB 2.245 31.982 29.700 0.061 0.000 1.199 54 E HN 0.420 nan 8.360 nan 0.000 0.422 55 L N 4.207 125.362 121.223 -0.112 0.000 2.603 55 L HA 0.189 4.528 4.340 -0.001 0.000 0.242 55 L C -0.368 176.394 176.870 -0.180 0.000 1.169 55 L CA -0.378 54.340 54.840 -0.203 0.000 1.029 55 L CB -0.260 41.702 42.059 -0.161 0.000 1.361 55 L HN 0.610 nan 8.230 nan 0.000 0.439 56 H N 0.914 119.952 119.070 -0.054 0.000 2.544 56 H HA 0.523 5.078 4.556 -0.001 0.000 0.365 56 H C 0.598 175.900 175.328 -0.043 0.000 1.268 56 H CA -0.392 55.627 56.048 -0.048 0.000 1.400 56 H CB 0.699 30.438 29.762 -0.038 0.000 1.538 56 H HN 0.575 nan 8.280 nan 0.000 0.597 57 G N 0.678 109.533 108.800 0.091 0.000 2.298 57 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.287 57 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.287 57 G C 0.248 175.138 174.900 -0.017 0.000 1.075 57 G CA 0.334 45.458 45.100 0.039 0.000 0.960 57 G HN 0.538 nan 8.290 nan 0.000 0.502 58 L N -0.629 120.580 121.223 -0.022 0.000 2.408 58 L HA 0.503 4.843 4.340 -0.001 0.000 0.215 58 L C 1.465 178.355 176.870 0.033 0.000 1.081 58 L CA 2.231 57.062 54.840 -0.016 0.000 0.840 58 L CB 0.310 42.349 42.059 -0.034 0.000 1.002 58 L HN 0.571 nan 8.230 nan 0.000 0.468 59 T N -2.278 112.295 114.554 0.030 0.000 2.731 59 T HA 0.550 4.900 4.350 -0.001 0.000 0.300 59 T C -0.914 173.828 174.700 0.070 0.000 1.283 59 T CA 0.074 62.231 62.100 0.095 0.000 1.005 59 T CB 1.351 70.385 68.868 0.276 0.000 1.420 59 T HN 0.136 nan 8.240 nan 0.000 0.503 60 T N -0.260 114.367 114.554 0.122 0.000 2.907 60 T HA 0.540 4.890 4.350 -0.001 0.000 0.292 60 T C 0.922 175.737 174.700 0.192 0.000 1.043 60 T CA -0.680 61.491 62.100 0.118 0.000 1.003 60 T CB 1.821 70.739 68.868 0.084 0.000 1.084 60 T HN 0.519 nan 8.240 nan 0.000 0.483 61 E N 0.814 121.115 120.200 0.169 0.000 2.108 61 E HA -0.213 4.136 4.350 -0.001 0.000 0.203 61 E C 1.867 178.589 176.600 0.202 0.000 1.022 61 E CA 1.812 58.331 56.400 0.198 0.000 0.823 61 E CB -0.028 29.750 29.700 0.130 0.000 0.744 61 E HN 0.727 nan 8.360 nan 0.000 0.456 62 E N 0.345 120.636 120.200 0.152 0.000 2.110 62 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 62 E C 1.984 178.688 176.600 0.174 0.000 0.988 62 E CA 0.938 57.417 56.400 0.132 0.000 0.804 62 E CB -0.287 29.469 29.700 0.092 0.000 0.745 62 E HN 0.499 nan 8.360 nan 0.000 0.458 63 E N -0.097 120.234 120.200 0.218 0.000 2.158 63 E HA -0.062 4.287 4.350 -0.001 0.000 0.191 63 E C 0.480 177.410 176.600 0.551 0.000 0.982 63 E CA -0.099 56.472 56.400 0.286 0.000 0.823 63 E CB -0.086 29.722 29.700 0.181 0.000 0.766 63 E HN 0.041 nan 8.360 nan 0.000 0.468 64 F N 3.476 123.629 119.950 0.338 0.000 2.662 64 F HA 0.048 4.574 4.527 -0.000 0.000 0.365 64 F C 0.476 176.392 175.800 0.194 0.000 1.222 64 F CA -1.260 56.910 58.000 0.283 0.000 1.315 64 F CB -0.913 38.173 39.000 0.143 0.000 1.711 64 F HN -0.300 nan 8.300 nan 0.000 0.651 65 V N 0.480 120.541 119.914 0.246 0.000 3.751 65 V HA 0.221 4.341 4.120 -0.001 0.000 0.279 65 V C 0.744 176.813 176.094 -0.042 0.000 1.010 65 V CA -1.025 61.321 62.300 0.077 0.000 1.015 65 V CB 0.180 32.080 31.823 0.129 0.000 1.240 65 V HN 0.472 nan 8.190 nan 0.000 0.438 66 E N -0.185 120.000 120.200 -0.025 0.000 2.408 66 E HA 0.494 4.843 4.350 -0.001 0.000 0.259 66 E C 0.098 176.704 176.600 0.009 0.000 1.110 66 E CA 0.584 56.961 56.400 -0.037 0.000 0.929 66 E CB 0.557 30.243 29.700 -0.023 0.000 0.971 66 E HN 1.383 nan 8.360 nan 0.000 0.438 67 G N 1.665 110.468 108.800 0.005 0.000 2.369 67 G HA2 0.059 4.018 3.960 -0.001 0.000 0.307 67 G HA3 0.059 4.018 3.960 -0.001 0.000 0.307 67 G C -1.264 173.602 174.900 -0.055 0.000 1.327 67 G CA -0.775 44.292 45.100 -0.056 0.000 0.963 67 G HN 0.524 nan 8.290 nan 0.000 0.590 68 I N 0.960 121.424 120.570 -0.177 0.000 2.315 68 I HA 0.454 4.624 4.170 -0.001 0.000 0.291 68 I C -0.649 175.337 176.117 -0.218 0.000 1.006 68 I CA -0.589 60.626 61.300 -0.141 0.000 1.265 68 I CB 0.978 38.930 38.000 -0.080 0.000 1.387 68 I HN 0.383 nan 8.210 nan 0.000 0.475 69 Y N 5.059 125.102 120.300 -0.429 0.000 2.487 69 Y HA 0.475 5.024 4.550 -0.001 0.000 0.337 69 Y C 0.054 175.817 175.900 -0.228 0.000 1.076 69 Y CA -1.012 56.889 58.100 -0.332 0.000 1.115 69 Y CB 1.656 39.743 38.460 -0.621 0.000 1.235 69 Y HN 0.380 nan 8.280 nan 0.000 0.468 70 K N 1.963 122.367 120.400 0.006 0.000 2.413 70 K HA 0.660 4.979 4.320 -0.001 0.000 0.257 70 K C -1.971 174.501 176.600 -0.214 0.000 0.946 70 K CA -0.523 55.625 56.287 -0.231 0.000 0.823 70 K CB 1.098 33.138 32.500 -0.767 0.000 1.109 70 K HN 0.537 nan 8.250 nan 0.000 0.427 71 V N 4.426 124.267 119.914 -0.121 0.000 2.328 71 V HA 0.230 4.350 4.120 -0.001 0.000 0.278 71 V C -0.383 175.550 176.094 -0.269 0.000 1.021 71 V CA -0.624 61.588 62.300 -0.147 0.000 0.838 71 V CB 1.153 32.972 31.823 -0.007 0.000 0.999 71 V HN 0.795 nan 8.190 nan 0.000 0.447 72 E N 5.605 125.567 120.200 -0.398 0.000 2.113 72 E HA 0.507 4.857 4.350 -0.001 0.000 0.273 72 E C -1.076 175.365 176.600 -0.265 0.000 0.924 72 E CA -0.581 55.565 56.400 -0.423 0.000 0.764 72 E CB 1.171 30.491 29.700 -0.634 0.000 1.104 72 E HN 0.646 nan 8.360 nan 0.000 0.406 73 I N 3.591 124.020 120.570 -0.235 0.000 2.336 73 I HA 0.123 4.293 4.170 -0.001 0.000 0.292 73 I C 0.038 176.087 176.117 -0.113 0.000 0.991 73 I CA -0.690 60.508 61.300 -0.170 0.000 1.227 73 I CB 1.271 39.148 38.000 -0.205 0.000 1.366 73 I HN 0.485 nan 8.210 nan 0.000 0.466 74 D N 5.049 125.416 120.400 -0.054 0.000 2.551 74 D HA 0.013 4.652 4.640 -0.001 0.000 0.223 74 D C 1.476 177.761 176.300 -0.026 0.000 1.144 74 D CA -0.032 53.967 54.000 -0.002 0.000 1.025 74 D CB 0.588 41.414 40.800 0.044 0.000 1.085 74 D HN 0.692 nan 8.370 nan 0.000 0.506 75 T N 0.064 114.602 114.554 -0.026 0.000 2.857 75 T HA -0.160 4.189 4.350 -0.001 0.000 0.266 75 T C 1.827 176.594 174.700 0.112 0.000 1.048 75 T CA 0.881 62.968 62.100 -0.021 0.000 1.139 75 T CB 0.032 68.934 68.868 0.055 0.000 0.874 75 T HN 0.216 nan 8.240 nan 0.000 0.455 76 K N 1.180 121.669 120.400 0.149 0.000 2.097 76 K HA -0.014 4.305 4.320 -0.001 0.000 0.206 76 K C 2.440 179.123 176.600 0.139 0.000 1.049 76 K CA 1.487 57.880 56.287 0.176 0.000 0.933 76 K CB -0.392 32.161 32.500 0.088 0.000 0.717 76 K HN 0.341 nan 8.250 nan 0.000 0.442 77 S N -0.340 115.410 115.700 0.084 0.000 2.387 77 S HA -0.117 4.353 4.470 -0.001 0.000 0.226 77 S C 1.510 176.138 174.600 0.047 0.000 1.026 77 S CA 0.915 59.151 58.200 0.061 0.000 0.972 77 S CB -0.485 62.744 63.200 0.048 0.000 0.814 77 S HN 0.443 nan 8.310 nan 0.000 0.477 78 Y N 1.102 121.315 120.300 -0.145 0.000 2.097 78 Y HA -0.208 4.341 4.550 -0.001 0.000 0.282 78 Y C 1.859 177.632 175.900 -0.211 0.000 1.152 78 Y CA 1.357 59.291 58.100 -0.277 0.000 1.136 78 Y CB -0.615 37.525 38.460 -0.533 0.000 0.975 78 Y HN 0.291 nan 8.280 nan 0.000 0.498 79 W N 0.728 122.038 121.300 0.017 0.000 2.378 79 W HA -0.133 4.526 4.660 -0.001 0.000 0.313 79 W C 2.512 178.981 176.519 -0.083 0.000 1.197 79 W CA 1.135 58.437 57.345 -0.071 0.000 1.304 79 W CB -0.373 29.110 29.460 0.039 0.000 1.148 79 W HN -0.160 nan 8.180 nan 0.000 0.494 80 K N 0.272 120.783 120.400 0.186 0.000 2.127 80 K HA -0.251 4.069 4.320 -0.001 0.000 0.208 80 K C 2.152 178.775 176.600 0.038 0.000 1.047 80 K CA 1.614 57.957 56.287 0.093 0.000 0.927 80 K CB -0.565 31.975 32.500 0.068 0.000 0.716 80 K HN 0.181 nan 8.250 nan 0.000 0.450 81 A N 1.136 123.950 122.820 -0.009 0.000 1.902 81 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 81 A C 2.019 179.571 177.584 -0.053 0.000 1.181 81 A CA 1.272 53.280 52.037 -0.048 0.000 0.623 81 A CB -0.488 18.452 19.000 -0.100 0.000 0.818 81 A HN 0.200 nan 8.150 nan 0.000 0.443 82 L N -1.523 119.662 121.223 -0.063 0.000 2.395 82 L HA 0.136 4.476 4.340 -0.001 0.000 0.218 82 L C 1.632 178.518 176.870 0.027 0.000 1.130 82 L CA 0.650 55.475 54.840 -0.025 0.000 0.826 82 L CB -0.224 41.837 42.059 0.002 0.000 0.941 82 L HN 0.617 nan 8.230 nan 0.000 0.451 83 G N 0.566 109.390 108.800 0.040 0.000 2.131 83 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.201 83 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.201 83 G C -0.048 174.881 174.900 0.048 0.000 1.000 83 G CA -0.387 44.736 45.100 0.038 0.000 0.680 83 G HN 0.235 nan 8.290 nan 0.000 0.514 84 I N 0.700 121.316 120.570 0.077 0.000 2.509 84 I HA 0.503 4.673 4.170 -0.001 0.000 0.293 84 I C 0.046 176.200 176.117 0.061 0.000 1.020 84 I CA -0.933 60.398 61.300 0.051 0.000 1.088 84 I CB 2.274 40.279 38.000 0.009 0.000 1.267 84 I HN 0.011 nan 8.210 nan 0.000 0.430 85 S N 6.833 122.549 115.700 0.026 0.000 2.404 85 S HA 0.386 4.856 4.470 -0.001 0.000 0.309 85 S C -2.028 172.532 174.600 -0.066 0.000 1.076 85 S CA -1.025 57.184 58.200 0.015 0.000 1.095 85 S CB 0.515 63.728 63.200 0.022 0.000 0.972 85 S HN 0.445 nan 8.310 nan 0.000 0.484 86 P HA 0.258 nan 4.420 nan 0.000 0.277 86 P C 0.586 177.713 177.300 -0.290 0.000 1.271 86 P CA -0.651 62.302 63.100 -0.245 0.000 0.795 86 P CB 0.667 32.383 31.700 0.027 0.000 1.101 87 F N 0.660 120.238 119.950 -0.621 0.000 2.059 87 F HA 0.004 4.530 4.527 -0.001 0.000 0.289 87 F C 1.164 176.757 175.800 -0.345 0.000 1.128 87 F CA 1.052 58.702 58.000 -0.583 0.000 1.181 87 F CB -1.196 37.337 39.000 -0.778 0.000 1.012 87 F HN 0.292 nan 8.300 nan 0.000 0.473 88 H N 0.848 119.859 119.070 -0.099 0.000 2.771 88 H HA 0.096 4.651 4.556 -0.001 0.000 0.364 88 H C 1.234 176.461 175.328 -0.168 0.000 1.133 88 H CA 0.350 56.305 56.048 -0.155 0.000 1.423 88 H CB 0.401 30.228 29.762 0.109 0.000 1.425 88 H HN 0.187 nan 8.280 nan 0.000 0.606 89 E N 1.321 121.427 120.200 -0.156 0.000 2.230 89 E HA -0.025 4.324 4.350 -0.001 0.000 0.192 89 E C 0.421 176.953 176.600 -0.112 0.000 0.987 89 E CA 0.885 57.169 56.400 -0.195 0.000 0.841 89 E CB 0.181 29.677 29.700 -0.340 0.000 0.783 89 E HN 0.829 nan 8.360 nan 0.000 0.481 90 H N -2.893 116.176 119.070 -0.001 0.000 2.863 90 H HA 0.662 5.217 4.556 -0.001 0.000 0.274 90 H C -1.557 173.638 175.328 -0.221 0.000 1.457 90 H CA -0.969 55.024 56.048 -0.092 0.000 1.151 90 H CB 1.017 30.712 29.762 -0.112 0.000 1.844 90 H HN -0.068 nan 8.280 nan 0.000 0.562 91 A N 1.311 124.067 122.820 -0.107 0.000 2.402 91 A HA 0.472 4.791 4.320 -0.001 0.000 0.291 91 A C -0.833 176.561 177.584 -0.317 0.000 1.051 91 A CA -0.522 51.210 52.037 -0.509 0.000 0.716 91 A CB 1.477 19.780 19.000 -1.162 0.000 1.223 91 A HN 0.726 nan 8.150 nan 0.000 0.425 92 E N 0.992 121.072 120.200 -0.199 0.000 2.312 92 E HA 0.722 5.072 4.350 -0.001 0.000 0.267 92 E C -1.389 175.167 176.600 -0.072 0.000 0.894 92 E CA -1.046 55.233 56.400 -0.203 0.000 0.773 92 E CB 2.238 31.753 29.700 -0.310 0.000 1.241 92 E HN 0.226 nan 8.360 nan 0.000 0.432 93 V N 2.337 122.222 119.914 -0.049 0.000 2.350 93 V HA 0.275 4.394 4.120 -0.001 0.000 0.285 93 V C -0.546 175.641 176.094 0.155 0.000 1.014 93 V CA -0.860 61.475 62.300 0.059 0.000 0.831 93 V CB 1.287 33.131 31.823 0.036 0.000 1.000 93 V HN 0.583 nan 8.190 nan 0.000 0.433 94 V N 6.921 126.934 119.914 0.165 0.000 2.370 94 V HA 0.668 4.788 4.120 -0.001 0.000 0.283 94 V C -0.320 175.957 176.094 0.305 0.000 1.023 94 V CA -0.387 62.022 62.300 0.181 0.000 0.857 94 V CB 0.777 32.672 31.823 0.120 0.000 0.985 94 V HN 0.810 nan 8.190 nan 0.000 0.443 95 F N 1.308 121.302 119.950 0.073 0.000 2.685 95 F HA 0.764 5.290 4.527 -0.001 0.000 0.315 95 F C -0.345 175.498 175.800 0.072 0.000 1.126 95 F CA -0.903 57.127 58.000 0.051 0.000 0.950 95 F CB 1.869 40.863 39.000 -0.010 0.000 1.360 95 F HN 0.146 nan 8.300 nan 0.000 0.469 96 T N 2.122 116.752 114.554 0.126 0.000 2.753 96 T HA 0.699 5.048 4.350 -0.001 0.000 0.297 96 T C -0.267 174.489 174.700 0.094 0.000 0.981 96 T CA -0.305 61.810 62.100 0.026 0.000 0.956 96 T CB 0.612 69.519 68.868 0.066 0.000 0.936 96 T HN 0.876 nan 8.240 nan 0.000 0.463 97 A N 3.658 126.428 122.820 -0.084 0.000 2.312 97 A HA 0.673 4.993 4.320 -0.001 0.000 0.328 97 A C 0.795 178.336 177.584 -0.071 0.000 1.158 97 A CA -0.681 51.282 52.037 -0.122 0.000 0.821 97 A CB 0.252 18.932 19.000 -0.534 0.000 1.170 97 A HN 0.784 nan 8.150 nan 0.000 0.490 98 N N 0.425 119.182 118.700 0.096 0.000 2.708 98 N HA -0.195 4.544 4.740 -0.001 0.000 0.251 98 N C 0.710 176.228 175.510 0.013 0.000 1.123 98 N CA 1.345 54.403 53.050 0.013 0.000 0.739 98 N CB -0.846 37.541 38.487 -0.166 0.000 1.113 98 N HN 0.914 nan 8.380 nan 0.000 0.561 99 D N -0.997 119.432 120.400 0.048 0.000 2.078 99 D HA -0.081 4.559 4.640 -0.001 0.000 0.193 99 D C 1.380 177.696 176.300 0.027 0.000 0.990 99 D CA 1.508 55.528 54.000 0.032 0.000 0.827 99 D CB -0.525 40.304 40.800 0.047 0.000 0.975 99 D HN 0.210 nan 8.370 nan 0.000 0.451 100 S N -0.133 115.590 115.700 0.037 0.000 2.345 100 S HA 0.275 4.744 4.470 -0.001 0.000 0.219 100 S C 1.276 175.884 174.600 0.014 0.000 1.031 100 S CA 1.054 59.268 58.200 0.023 0.000 0.984 100 S CB -0.013 63.201 63.200 0.024 0.000 0.874 100 S HN 0.746 nan 8.310 nan 0.000 0.451 101 G N 0.682 109.489 108.800 0.013 0.000 2.554 101 G HA2 0.433 4.393 3.960 -0.001 0.000 0.306 101 G HA3 0.433 4.393 3.960 -0.001 0.000 0.306 101 G C -3.328 171.571 174.900 -0.001 0.000 1.320 101 G CA -0.934 44.168 45.100 0.003 0.000 0.800 101 G HN -0.053 nan 8.290 nan 0.000 0.481 102 P HA 0.316 nan 4.420 nan 0.000 0.263 102 P C -0.664 176.623 177.300 -0.022 0.000 1.276 102 P CA 0.156 63.258 63.100 0.002 0.000 0.986 102 P CB 0.582 32.291 31.700 0.015 0.000 1.105 103 R N 2.940 123.409 120.500 -0.052 0.000 2.637 103 R HA 0.419 4.758 4.340 -0.001 0.000 0.291 103 R C 0.414 176.556 176.300 -0.264 0.000 0.963 103 R CA -0.732 55.237 56.100 -0.218 0.000 0.901 103 R CB 1.562 31.623 30.300 -0.398 0.000 1.160 103 R HN 0.311 nan 8.270 nan 0.000 0.457 104 R N 3.262 123.621 120.500 -0.236 0.000 2.202 104 R HA 0.271 4.610 4.340 -0.001 0.000 0.334 104 R C -0.669 175.498 176.300 -0.221 0.000 1.036 104 R CA -0.408 55.635 56.100 -0.096 0.000 0.878 104 R CB 0.691 30.974 30.300 -0.028 0.000 1.067 104 R HN 0.493 nan 8.270 nan 0.000 0.457 105 Y N 0.624 120.964 120.300 0.066 0.000 2.334 105 Y HA 0.281 4.830 4.550 -0.001 0.000 0.328 105 Y C 0.706 176.561 175.900 -0.076 0.000 1.130 105 Y CA -0.449 57.635 58.100 -0.025 0.000 1.163 105 Y CB 1.898 40.329 38.460 -0.048 0.000 1.207 105 Y HN 0.359 nan 8.280 nan 0.000 0.471 106 T N 4.820 119.400 114.554 0.044 0.000 2.906 106 T HA 0.436 4.786 4.350 -0.001 0.000 0.302 106 T C -0.823 173.849 174.700 -0.047 0.000 1.002 106 T CA -0.541 61.552 62.100 -0.012 0.000 0.988 106 T CB 0.363 69.218 68.868 -0.021 0.000 0.972 106 T HN 0.245 nan 8.240 nan 0.000 0.447 107 I N 3.221 123.744 120.570 -0.078 0.000 2.321 107 I HA 0.656 4.825 4.170 -0.001 0.000 0.291 107 I C 0.450 176.524 176.117 -0.072 0.000 0.998 107 I CA -0.991 60.246 61.300 -0.105 0.000 1.227 107 I CB 0.603 38.514 38.000 -0.148 0.000 1.368 107 I HN 0.672 nan 8.210 nan 0.000 0.466 108 A N 5.458 128.245 122.820 -0.055 0.000 2.355 108 A HA 0.952 5.271 4.320 -0.001 0.000 0.324 108 A C -0.519 177.048 177.584 -0.028 0.000 1.117 108 A CA -0.545 51.468 52.037 -0.041 0.000 0.785 108 A CB 1.612 20.596 19.000 -0.026 0.000 1.254 108 A HN 0.832 nan 8.150 nan 0.000 0.453 109 A N 1.331 124.133 122.820 -0.031 0.000 2.408 109 A HA 0.627 4.946 4.320 -0.001 0.000 0.295 109 A C -1.368 176.219 177.584 0.005 0.000 1.040 109 A CA -0.363 51.670 52.037 -0.006 0.000 0.707 109 A CB 1.037 20.010 19.000 -0.046 0.000 1.235 109 A HN 1.385 nan 8.150 nan 0.000 0.418 110 L N 3.484 124.743 121.223 0.060 0.000 2.265 110 L HA 0.630 4.969 4.340 -0.001 0.000 0.289 110 L C -0.968 175.995 176.870 0.154 0.000 1.033 110 L CA -0.170 54.720 54.840 0.083 0.000 0.814 110 L CB 0.684 42.792 42.059 0.083 0.000 1.203 110 L HN 0.628 nan 8.230 nan 0.000 0.423 111 L N 4.273 125.603 121.223 0.178 0.000 2.309 111 L HA 0.678 5.018 4.340 -0.001 0.000 0.282 111 L C 0.047 177.251 176.870 0.557 0.000 1.036 111 L CA -0.351 54.705 54.840 0.360 0.000 0.806 111 L CB 1.561 43.776 42.059 0.260 0.000 1.220 111 L HN 0.586 nan 8.230 nan 0.000 0.429 112 S N 1.555 117.571 115.700 0.527 0.000 2.541 112 S HA 0.384 4.854 4.470 -0.001 0.000 0.271 112 S C -2.083 172.521 174.600 0.006 0.000 1.133 112 S CA -0.758 57.581 58.200 0.230 0.000 0.876 112 S CB 2.468 65.762 63.200 0.155 0.000 1.105 112 S HN 0.333 nan 8.310 nan 0.000 0.470 113 P HA -0.107 nan 4.420 nan 0.000 0.215 113 P C 0.171 177.315 177.300 -0.260 0.000 1.163 113 P CA 1.601 64.342 63.100 -0.599 0.000 0.894 113 P CB 0.049 31.478 31.700 -0.451 0.000 0.791 114 Y N -2.115 118.158 120.300 -0.045 0.000 2.555 114 Y HA 0.454 5.003 4.550 -0.001 0.000 0.259 114 Y C 0.734 176.681 175.900 0.077 0.000 1.179 114 Y CA -0.032 58.059 58.100 -0.015 0.000 1.230 114 Y CB 0.460 38.828 38.460 -0.153 0.000 1.146 114 Y HN -0.153 nan 8.280 nan 0.000 0.526 115 S N 0.133 116.012 115.700 0.299 0.000 2.537 115 S HA 0.607 5.076 4.470 -0.001 0.000 0.271 115 S C -1.925 172.856 174.600 0.302 0.000 1.148 115 S CA -0.572 57.783 58.200 0.259 0.000 0.868 115 S CB 0.803 64.070 63.200 0.113 0.000 1.115 115 S HN 0.185 nan 8.310 nan 0.000 0.461 116 Y N 0.471 120.838 120.300 0.112 0.000 2.504 116 Y HA 0.829 5.378 4.550 -0.001 0.000 0.344 116 Y C -0.755 175.155 175.900 0.016 0.000 1.023 116 Y CA -0.840 57.288 58.100 0.047 0.000 1.020 116 Y CB 1.280 39.716 38.460 -0.039 0.000 1.282 116 Y HN 0.487 nan 8.280 nan 0.000 0.454 117 S N 2.264 118.074 115.700 0.183 0.000 2.500 117 S HA 0.736 5.206 4.470 -0.001 0.000 0.301 117 S C -1.290 173.391 174.600 0.135 0.000 1.092 117 S CA -0.337 57.912 58.200 0.081 0.000 1.030 117 S CB 1.538 64.764 63.200 0.044 0.000 1.031 117 S HN 0.991 nan 8.310 nan 0.000 0.483 118 T N 2.486 117.101 114.554 0.102 0.000 2.921 118 T HA 0.633 4.982 4.350 -0.001 0.000 0.297 118 T C -0.943 173.775 174.700 0.030 0.000 1.013 118 T CA -0.303 61.843 62.100 0.076 0.000 0.990 118 T CB 1.572 70.505 68.868 0.108 0.000 1.023 118 T HN 0.628 nan 8.240 nan 0.000 0.447 119 T N 2.476 117.034 114.554 0.006 0.000 2.907 119 T HA 0.825 5.174 4.350 -0.001 0.000 0.292 119 T C -1.044 173.638 174.700 -0.031 0.000 1.043 119 T CA -0.342 61.753 62.100 -0.008 0.000 1.003 119 T CB 1.293 70.158 68.868 -0.004 0.000 1.084 119 T HN 0.927 nan 8.240 nan 0.000 0.483 120 A N 2.176 124.974 122.820 -0.035 0.000 2.380 120 A HA 0.799 5.119 4.320 -0.001 0.000 0.315 120 A C -1.074 176.492 177.584 -0.030 0.000 1.101 120 A CA -0.602 51.404 52.037 -0.052 0.000 0.771 120 A CB 1.778 20.732 19.000 -0.077 0.000 1.287 120 A HN 0.752 nan 8.150 nan 0.000 0.436 121 V N 2.656 122.552 119.914 -0.030 0.000 2.380 121 V HA 0.196 4.315 4.120 -0.001 0.000 0.268 121 V C -0.379 175.677 176.094 -0.063 0.000 1.008 121 V CA -0.429 61.849 62.300 -0.037 0.000 0.823 121 V CB 0.936 32.738 31.823 -0.035 0.000 1.053 121 V HN 0.646 nan 8.190 nan 0.000 0.446 122 V N 3.868 123.732 119.914 -0.083 0.000 2.521 122 V HA 0.383 4.503 4.120 -0.001 0.000 0.286 122 V C 0.617 176.604 176.094 -0.179 0.000 1.034 122 V CA 0.707 62.883 62.300 -0.206 0.000 1.045 122 V CB 1.108 32.825 31.823 -0.175 0.000 0.974 122 V HN 0.857 nan 8.190 nan 0.000 0.480 123 T N 4.422 118.845 114.554 -0.217 0.000 2.909 123 T HA 0.371 4.720 4.350 -0.001 0.000 0.299 123 T C -0.402 174.216 174.700 -0.136 0.000 1.073 123 T CA -0.773 61.244 62.100 -0.138 0.000 0.999 123 T CB 1.451 70.263 68.868 -0.092 0.000 1.098 123 T HN 0.595 nan 8.240 nan 0.000 0.477 124 N N 3.237 121.882 118.700 -0.090 0.000 2.525 124 N HA 0.366 5.105 4.740 -0.001 0.000 0.271 124 N C -1.927 173.554 175.510 -0.047 0.000 1.194 124 N CA -1.123 51.886 53.050 -0.068 0.000 0.964 124 N CB 0.421 38.879 38.487 -0.048 0.000 1.126 124 N HN 0.444 nan 8.380 nan 0.000 0.452 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 125 P CB 0.000 31.701 31.700 0.001 0.000 0.726