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 3bt0_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA SRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.990 174.990 0.000 0.000 1.270 10 C CA 0.000 59.026 59.018 0.013 0.000 1.963 10 C CB 0.000 27.761 27.740 0.036 0.000 2.134 11 P HA 0.049 nan 4.420 nan 0.000 0.229 11 P C -0.046 177.180 177.300 -0.124 0.000 1.160 11 P CA 0.658 63.765 63.100 0.013 0.000 0.777 11 P CB 0.593 32.365 31.700 0.121 0.000 0.814 12 L N -0.250 120.815 121.223 -0.264 0.000 2.439 12 L HA 0.582 4.912 4.340 -0.017 0.000 0.270 12 L C -1.048 175.715 176.870 -0.178 0.000 0.972 12 L CA -0.675 53.978 54.840 -0.311 0.000 0.836 12 L CB 2.050 43.721 42.059 -0.647 0.000 1.255 12 L HN -0.236 nan 8.230 nan 0.000 0.404 13 M N 5.127 124.645 119.600 -0.138 0.000 2.518 13 M HA 0.650 5.120 4.480 -0.017 0.000 0.300 13 M C -1.891 174.308 176.300 -0.169 0.000 1.175 13 M CA -0.636 54.558 55.300 -0.176 0.000 0.890 13 M CB 2.294 34.787 32.600 -0.179 0.000 1.710 13 M HN 0.379 nan 8.290 nan 0.000 0.453 14 V N 4.039 123.833 119.914 -0.201 0.000 2.540 14 V HA 0.550 4.660 4.120 -0.017 0.000 0.302 14 V C -0.650 175.334 176.094 -0.183 0.000 1.035 14 V CA -0.815 61.390 62.300 -0.159 0.000 0.873 14 V CB 2.105 33.851 31.823 -0.129 0.000 0.992 14 V HN 0.824 nan 8.190 nan 0.000 0.428 15 K N 3.510 123.825 120.400 -0.143 0.000 2.426 15 K HA 0.783 5.093 4.320 -0.017 0.000 0.254 15 K C -1.836 174.694 176.600 -0.116 0.000 0.936 15 K CA -0.470 55.738 56.287 -0.132 0.000 0.801 15 K CB 2.139 34.577 32.500 -0.105 0.000 1.139 15 K HN 0.489 nan 8.250 nan 0.000 0.424 16 V N 5.813 125.646 119.914 -0.136 0.000 2.487 16 V HA 0.467 4.577 4.120 -0.017 0.000 0.298 16 V C -0.500 175.499 176.094 -0.159 0.000 1.028 16 V CA -0.874 61.329 62.300 -0.162 0.000 0.860 16 V CB 1.377 33.057 31.823 -0.238 0.000 0.991 16 V HN 0.685 nan 8.190 nan 0.000 0.427 17 L N 3.126 124.278 121.223 -0.118 0.000 2.342 17 L HA 0.631 4.961 4.340 -0.017 0.000 0.271 17 L C -0.567 176.268 176.870 -0.059 0.000 1.008 17 L CA -0.608 54.187 54.840 -0.075 0.000 0.818 17 L CB 2.216 44.262 42.059 -0.020 0.000 1.296 17 L HN 0.539 nan 8.230 nan 0.000 0.427 18 D N 1.502 121.895 120.400 -0.012 0.000 2.428 18 D HA 0.326 4.956 4.640 -0.017 0.000 0.221 18 D C 0.488 176.891 176.300 0.172 0.000 1.123 18 D CA -0.246 53.818 54.000 0.106 0.000 0.869 18 D CB 2.048 42.940 40.800 0.153 0.000 1.032 18 D HN 0.620 nan 8.370 nan 0.000 0.506 19 A N 3.000 125.944 122.820 0.207 0.000 2.167 19 A HA -0.047 4.263 4.320 -0.017 0.000 0.214 19 A C 2.003 179.694 177.584 0.178 0.000 1.151 19 A CA 0.641 52.776 52.037 0.164 0.000 0.735 19 A CB 0.107 19.195 19.000 0.147 0.000 0.802 19 A HN 0.484 nan 8.150 nan 0.000 0.467 20 S N -0.801 115.057 115.700 0.263 0.000 2.421 20 S HA 0.029 4.490 4.470 -0.017 0.000 0.224 20 S C 1.972 176.687 174.600 0.192 0.000 1.035 20 S CA 0.758 59.090 58.200 0.220 0.000 0.953 20 S CB -0.094 63.256 63.200 0.250 0.000 0.810 20 S HN 0.628 nan 8.310 nan 0.000 0.497 21 R N -0.324 120.316 120.500 0.233 0.000 2.308 21 R HA 0.282 4.612 4.340 -0.017 0.000 0.202 21 R C 0.967 177.342 176.300 0.124 0.000 0.898 21 R CA 0.556 56.760 56.100 0.174 0.000 1.046 21 R CB 0.500 30.921 30.300 0.202 0.000 1.026 21 R HN 0.397 nan 8.270 nan 0.000 0.512 22 G N 1.835 110.708 108.800 0.121 0.000 2.291 22 G HA2 -0.266 3.684 3.960 -0.017 0.000 0.271 22 G HA3 -0.266 3.684 3.960 -0.017 0.000 0.271 22 G C -0.213 174.728 174.900 0.069 0.000 1.099 22 G CA 0.403 45.553 45.100 0.083 0.000 0.919 22 G HN 0.411 nan 8.290 nan 0.000 0.496 23 S N -1.639 114.106 115.700 0.075 0.000 2.651 23 S HA 0.893 5.353 4.470 -0.017 0.000 0.279 23 S C -3.095 171.524 174.600 0.032 0.000 1.148 23 S CA -1.612 56.621 58.200 0.055 0.000 0.837 23 S CB 3.004 66.246 63.200 0.069 0.000 1.138 23 S HN 0.089 nan 8.310 nan 0.000 0.478 24 P HA 0.349 nan 4.420 nan 0.000 0.269 24 P C -0.987 176.287 177.300 -0.044 0.000 1.209 24 P CA -0.176 62.909 63.100 -0.026 0.000 0.776 24 P CB 0.280 31.968 31.700 -0.020 0.000 0.876 25 A N 4.086 126.811 122.820 -0.158 0.000 2.415 25 A HA 0.352 4.662 4.320 -0.017 0.000 0.309 25 A C 0.138 177.609 177.584 -0.187 0.000 1.356 25 A CA -0.370 51.469 52.037 -0.330 0.000 0.998 25 A CB -0.982 17.530 19.000 -0.814 0.000 1.145 25 A HN 0.453 nan 8.150 nan 0.000 0.545 26 I N 1.990 122.570 120.570 0.017 0.000 2.440 26 I HA 0.198 4.358 4.170 -0.017 0.000 0.294 26 I C 0.908 177.053 176.117 0.047 0.000 0.995 26 I CA -0.343 60.968 61.300 0.018 0.000 1.306 26 I CB 0.873 38.895 38.000 0.036 0.000 1.407 26 I HN 0.784 nan 8.210 nan 0.000 0.501 27 N N 3.057 121.756 118.700 -0.001 0.000 2.747 27 N HA -0.150 4.580 4.740 -0.017 0.000 0.249 27 N C -0.990 174.525 175.510 0.008 0.000 1.107 27 N CA 0.343 53.395 53.050 0.003 0.000 0.707 27 N CB -0.816 37.681 38.487 0.018 0.000 1.054 27 N HN 0.329 nan 8.380 nan 0.000 0.555 28 V N 0.442 120.329 119.914 -0.045 0.000 2.461 28 V HA 0.657 4.767 4.120 -0.017 0.000 0.275 28 V C 1.131 177.181 176.094 -0.072 0.000 1.047 28 V CA -0.426 61.830 62.300 -0.073 0.000 0.955 28 V CB 1.180 32.869 31.823 -0.222 0.000 0.988 28 V HN 0.427 nan 8.190 nan 0.000 0.471 29 A N 5.295 128.095 122.820 -0.033 0.000 2.450 29 A HA 0.613 4.923 4.320 -0.017 0.000 0.255 29 A C -0.351 177.203 177.584 -0.049 0.000 1.096 29 A CA -0.174 51.839 52.037 -0.039 0.000 0.778 29 A CB 0.389 19.419 19.000 0.051 0.000 1.031 29 A HN 0.729 nan 8.150 nan 0.000 0.494 30 V N 4.846 124.669 119.914 -0.153 0.000 2.577 30 V HA 0.357 4.467 4.120 -0.017 0.000 0.303 30 V C -0.573 175.358 176.094 -0.271 0.000 1.042 30 V CA -0.574 61.650 62.300 -0.126 0.000 0.872 30 V CB 1.544 33.291 31.823 -0.127 0.000 0.998 30 V HN 0.962 nan 8.190 nan 0.000 0.423 31 H N 2.960 121.979 119.070 -0.084 0.000 2.495 31 H HA 0.643 5.189 4.556 -0.017 0.000 0.348 31 H C -1.053 174.136 175.328 -0.231 0.000 1.113 31 H CA -0.498 55.429 56.048 -0.202 0.000 1.195 31 H CB 2.599 32.235 29.762 -0.210 0.000 1.521 31 H HN 0.405 nan 8.280 nan 0.000 0.509 32 V N 4.761 124.538 119.914 -0.227 0.000 2.459 32 V HA 0.341 4.451 4.120 -0.017 0.000 0.295 32 V C -0.507 175.466 176.094 -0.201 0.000 1.029 32 V CA -0.598 61.677 62.300 -0.041 0.000 0.874 32 V CB 1.007 32.946 31.823 0.194 0.000 0.985 32 V HN 0.496 nan 8.190 nan 0.000 0.438 33 F N 2.715 122.769 119.950 0.175 0.000 2.577 33 F HA 0.711 5.228 4.527 -0.017 0.000 0.318 33 F C 0.182 176.092 175.800 0.183 0.000 1.065 33 F CA -0.803 57.327 58.000 0.216 0.000 0.929 33 F CB 1.976 41.062 39.000 0.144 0.000 1.237 33 F HN 0.301 nan 8.300 nan 0.000 0.468 34 R N 1.650 122.340 120.500 0.317 0.000 2.637 34 R HA 0.394 4.724 4.340 -0.017 0.000 0.291 34 R C -0.913 175.402 176.300 0.025 0.000 0.963 34 R CA -0.955 55.069 56.100 -0.126 0.000 0.901 34 R CB 1.583 31.617 30.300 -0.444 0.000 1.160 34 R HN 0.693 nan 8.270 nan 0.000 0.457 35 K N 2.299 122.559 120.400 -0.234 0.000 2.379 35 K HA 0.242 4.552 4.320 -0.017 0.000 0.284 35 K C -0.643 175.743 176.600 -0.356 0.000 1.044 35 K CA -0.081 55.870 56.287 -0.561 0.000 0.974 35 K CB 1.041 33.063 32.500 -0.796 0.000 0.962 35 K HN 0.646 nan 8.250 nan 0.000 0.474 36 A N 3.248 125.885 122.820 -0.305 0.000 2.257 36 A HA 0.483 4.793 4.320 -0.017 0.000 0.289 36 A C 1.081 178.543 177.584 -0.203 0.000 1.095 36 A CA 0.229 52.151 52.037 -0.192 0.000 0.836 36 A CB 0.674 19.602 19.000 -0.120 0.000 1.111 36 A HN 0.921 nan 8.150 nan 0.000 0.497 37 A N 0.144 122.880 122.820 -0.140 0.000 1.978 37 A HA -0.146 4.164 4.320 -0.017 0.000 0.220 37 A C 1.294 178.801 177.584 -0.128 0.000 1.170 37 A CA 2.123 54.085 52.037 -0.123 0.000 0.636 37 A CB -0.668 18.281 19.000 -0.086 0.000 0.810 37 A HN 0.874 nan 8.150 nan 0.000 0.448 38 D N -1.929 118.395 120.400 -0.127 0.000 2.319 38 D HA 0.069 4.699 4.640 -0.017 0.000 0.230 38 D C -0.264 175.940 176.300 -0.161 0.000 1.094 38 D CA 0.584 54.513 54.000 -0.119 0.000 0.856 38 D CB -0.311 40.436 40.800 -0.088 0.000 0.915 38 D HN 0.318 nan 8.370 nan 0.000 0.517 39 D N -0.466 119.795 120.400 -0.231 0.000 3.077 39 D HA -0.151 4.479 4.640 -0.017 0.000 0.212 39 D C -0.099 175.945 176.300 -0.426 0.000 1.125 39 D CA 1.459 55.262 54.000 -0.328 0.000 0.970 39 D CB -1.921 38.739 40.800 -0.234 0.000 1.110 39 D HN 0.589 nan 8.370 nan 0.000 0.419 40 T N -3.092 111.258 114.554 -0.340 0.000 2.918 40 T HA 0.501 4.841 4.350 -0.017 0.000 0.283 40 T C 0.185 174.652 174.700 -0.388 0.000 1.001 40 T CA -0.668 61.252 62.100 -0.301 0.000 1.041 40 T CB 1.179 69.976 68.868 -0.118 0.000 1.028 40 T HN 0.151 nan 8.240 nan 0.000 0.511 41 W N 1.651 122.897 121.300 -0.090 0.000 2.331 41 W HA 0.392 5.042 4.660 -0.017 0.000 0.306 41 W C 0.522 177.081 176.519 0.066 0.000 1.162 41 W CA -0.762 56.540 57.345 -0.072 0.000 1.232 41 W CB 0.717 30.010 29.460 -0.278 0.000 1.235 41 W HN 0.803 nan 8.180 nan 0.000 0.479 42 E N 4.052 124.485 120.200 0.388 0.000 2.166 42 E HA 0.465 4.805 4.350 -0.017 0.000 0.275 42 E C -2.565 174.328 176.600 0.489 0.000 0.941 42 E CA -2.565 54.050 56.400 0.359 0.000 0.784 42 E CB 1.438 31.252 29.700 0.190 0.000 1.115 42 E HN 0.038 nan 8.360 nan 0.000 0.399 43 P HA -0.083 nan 4.420 nan 0.000 0.264 43 P C -1.147 176.245 177.300 0.153 0.000 1.183 43 P CA 0.280 63.447 63.100 0.111 0.000 0.763 43 P CB 0.204 31.945 31.700 0.069 0.000 0.807 44 F N 3.003 122.901 119.950 -0.087 0.000 2.577 44 F HA 0.590 5.107 4.527 -0.016 0.000 0.282 44 F C -0.118 175.673 175.800 -0.014 0.000 0.957 44 F CA 0.495 58.510 58.000 0.025 0.000 1.168 44 F CB 0.424 39.518 39.000 0.156 0.000 0.958 44 F HN 0.376 nan 8.300 nan 0.000 0.702 45 A N -0.078 122.692 122.820 -0.084 0.000 2.608 45 A HA 0.699 5.009 4.320 -0.017 0.000 0.292 45 A C -1.098 176.380 177.584 -0.176 0.000 1.066 45 A CA 0.104 52.028 52.037 -0.187 0.000 0.676 45 A CB 0.748 19.651 19.000 -0.162 0.000 1.277 45 A HN 0.607 nan 8.150 nan 0.000 0.413 46 S N -0.746 114.825 115.700 -0.215 0.000 2.611 46 S HA 0.973 5.433 4.470 -0.017 0.000 0.268 46 S C -0.233 174.208 174.600 -0.265 0.000 1.156 46 S CA -0.010 57.997 58.200 -0.322 0.000 0.817 46 S CB 1.053 63.930 63.200 -0.540 0.000 1.122 46 S HN 2.713 nan 8.310 nan 0.000 0.466 47 G N 0.213 108.834 108.800 -0.298 0.000 2.342 47 G HA2 0.536 4.487 3.960 -0.017 0.000 0.297 47 G HA3 0.536 4.487 3.960 -0.017 0.000 0.297 47 G C -2.391 172.401 174.900 -0.180 0.000 1.313 47 G CA -0.931 44.050 45.100 -0.198 0.000 0.830 47 G HN 0.723 nan 8.290 nan 0.000 0.506 48 K N 0.637 120.965 120.400 -0.120 0.000 2.324 48 K HA 0.595 4.905 4.320 -0.017 0.000 0.253 48 K C 0.170 176.719 176.600 -0.085 0.000 0.932 48 K CA -0.614 55.616 56.287 -0.095 0.000 0.799 48 K CB 1.948 34.410 32.500 -0.063 0.000 1.154 48 K HN 0.796 nan 8.250 nan 0.000 0.425 49 T N -0.549 113.949 114.554 -0.093 0.000 2.940 49 T HA 0.038 4.378 4.350 -0.017 0.000 0.309 49 T C 0.818 175.484 174.700 -0.057 0.000 1.056 49 T CA -0.671 61.374 62.100 -0.092 0.000 1.137 49 T CB 0.753 69.549 68.868 -0.120 0.000 0.976 49 T HN 0.583 nan 8.240 nan 0.000 0.547 50 S N 1.591 117.266 115.700 -0.041 0.000 2.625 50 S HA 0.133 4.593 4.470 -0.017 0.000 0.262 50 S C 1.402 175.993 174.600 -0.014 0.000 1.223 50 S CA -0.250 57.941 58.200 -0.015 0.000 0.993 50 S CB 0.330 63.538 63.200 0.013 0.000 1.051 50 S HN 0.920 nan 8.310 nan 0.000 0.562 51 E N 0.071 120.269 120.200 -0.003 0.000 2.333 51 E HA -0.130 4.210 4.350 -0.017 0.000 0.198 51 E C 1.448 178.047 176.600 -0.001 0.000 1.007 51 E CA 1.283 57.683 56.400 -0.000 0.000 0.845 51 E CB -0.419 29.282 29.700 0.003 0.000 0.766 51 E HN 0.665 nan 8.360 nan 0.000 0.507 52 S N -0.591 115.109 115.700 0.000 0.000 2.575 52 S HA 0.325 4.785 4.470 -0.017 0.000 0.215 52 S C 1.570 176.157 174.600 -0.021 0.000 0.966 52 S CA 0.124 58.325 58.200 0.001 0.000 0.911 52 S CB 0.375 63.588 63.200 0.022 0.000 0.780 52 S HN 0.554 nan 8.310 nan 0.000 0.514 53 G N 0.677 109.452 108.800 -0.041 0.000 2.162 53 G HA2 -0.242 3.708 3.960 -0.017 0.000 0.260 53 G HA3 -0.242 3.708 3.960 -0.017 0.000 0.260 53 G C -0.273 174.565 174.900 -0.103 0.000 0.976 53 G CA 0.275 45.326 45.100 -0.082 0.000 0.655 53 G HN 0.624 nan 8.290 nan 0.000 0.533 54 E N -0.813 119.335 120.200 -0.087 0.000 2.214 54 E HA 0.665 5.005 4.350 -0.017 0.000 0.274 54 E C -0.791 175.697 176.600 -0.188 0.000 0.977 54 E CA -1.021 55.278 56.400 -0.170 0.000 0.827 54 E CB 2.092 31.696 29.700 -0.160 0.000 1.130 54 E HN 0.156 nan 8.360 nan 0.000 0.394 55 L N 3.402 124.447 121.223 -0.296 0.000 2.388 55 L HA 0.272 4.602 4.340 -0.017 0.000 0.267 55 L C -1.220 175.469 176.870 -0.303 0.000 0.995 55 L CA -0.347 54.361 54.840 -0.219 0.000 0.864 55 L CB 0.463 42.421 42.059 -0.169 0.000 1.216 55 L HN 0.545 nan 8.230 nan 0.000 0.430 56 H N 3.059 122.088 119.070 -0.069 0.000 2.544 56 H HA 0.534 5.081 4.556 -0.016 0.000 0.342 56 H C 0.813 176.099 175.328 -0.071 0.000 1.185 56 H CA 0.135 56.144 56.048 -0.066 0.000 1.264 56 H CB 1.817 31.546 29.762 -0.054 0.000 1.607 56 H HN 0.760 nan 8.280 nan 0.000 0.550 57 G N 1.151 109.994 108.800 0.072 0.000 2.160 57 G HA2 -0.273 3.677 3.960 -0.017 0.000 0.251 57 G HA3 -0.273 3.677 3.960 -0.017 0.000 0.251 57 G C 1.161 176.033 174.900 -0.046 0.000 1.008 57 G CA 0.603 45.706 45.100 0.005 0.000 0.724 57 G HN 0.558 nan 8.290 nan 0.000 0.514 58 L N -1.132 120.050 121.223 -0.069 0.000 2.042 58 L HA 0.103 4.433 4.340 -0.017 0.000 0.210 58 L C 1.824 178.620 176.870 -0.123 0.000 1.076 58 L CA 2.162 56.943 54.840 -0.099 0.000 0.749 58 L CB -0.156 41.847 42.059 -0.093 0.000 0.893 58 L HN 0.497 nan 8.230 nan 0.000 0.432 59 T N -2.432 112.064 114.554 -0.096 0.000 2.754 59 T HA 0.446 4.786 4.350 -0.017 0.000 0.296 59 T C -0.802 173.885 174.700 -0.021 0.000 1.205 59 T CA -0.251 61.800 62.100 -0.081 0.000 1.009 59 T CB 1.691 70.580 68.868 0.036 0.000 1.368 59 T HN 0.180 nan 8.240 nan 0.000 0.509 60 T N -0.712 113.865 114.554 0.038 0.000 2.930 60 T HA 0.539 4.879 4.350 -0.017 0.000 0.290 60 T C 0.931 175.717 174.700 0.143 0.000 1.052 60 T CA -0.725 61.413 62.100 0.063 0.000 1.017 60 T CB 1.595 70.489 68.868 0.043 0.000 1.137 60 T HN 0.639 nan 8.240 nan 0.000 0.511 61 E N 0.419 120.696 120.200 0.128 0.000 2.097 61 E HA -0.211 4.129 4.350 -0.017 0.000 0.196 61 E C 1.745 178.454 176.600 0.181 0.000 1.000 61 E CA 1.661 58.163 56.400 0.170 0.000 0.804 61 E CB -0.065 29.707 29.700 0.119 0.000 0.740 61 E HN 0.727 nan 8.360 nan 0.000 0.454 62 E N 0.762 121.043 120.200 0.135 0.000 2.106 62 E HA -0.159 4.181 4.350 -0.017 0.000 0.192 62 E C 1.756 178.454 176.600 0.164 0.000 0.984 62 E CA 1.026 57.499 56.400 0.122 0.000 0.806 62 E CB 0.002 29.752 29.700 0.082 0.000 0.750 62 E HN 0.289 nan 8.360 nan 0.000 0.458 63 E N -0.523 119.799 120.200 0.204 0.000 2.216 63 E HA -0.049 4.291 4.350 -0.017 0.000 0.192 63 E C -0.056 176.856 176.600 0.520 0.000 0.988 63 E CA 0.055 56.626 56.400 0.286 0.000 0.834 63 E CB 0.076 29.879 29.700 0.171 0.000 0.772 63 E HN 0.115 nan 8.360 nan 0.000 0.479 64 F N 2.728 122.859 119.950 0.303 0.000 2.499 64 F HA 0.122 4.638 4.527 -0.017 0.000 0.353 64 F C 0.109 176.007 175.800 0.164 0.000 1.196 64 F CA -1.218 56.941 58.000 0.265 0.000 1.244 64 F CB -0.131 38.962 39.000 0.156 0.000 1.577 64 F HN -0.314 nan 8.300 nan 0.000 0.614 65 V N 1.216 121.122 119.914 -0.014 0.000 3.134 65 V HA 0.443 4.554 4.120 -0.017 0.000 0.313 65 V C 0.382 176.345 176.094 -0.217 0.000 1.069 65 V CA -1.132 61.119 62.300 -0.082 0.000 1.048 65 V CB 0.815 32.643 31.823 0.009 0.000 1.119 65 V HN 0.485 nan 8.190 nan 0.000 0.461 66 E N 0.736 120.852 120.200 -0.140 0.000 2.437 66 E HA 0.476 4.816 4.350 -0.017 0.000 0.263 66 E C 0.351 176.880 176.600 -0.119 0.000 1.030 66 E CA 1.019 57.348 56.400 -0.118 0.000 0.934 66 E CB 0.618 30.283 29.700 -0.057 0.000 0.943 66 E HN 1.232 nan 8.360 nan 0.000 0.444 67 G N 1.278 110.009 108.800 -0.116 0.000 2.341 67 G HA2 0.172 4.122 3.960 -0.017 0.000 0.293 67 G HA3 0.172 4.122 3.960 -0.017 0.000 0.293 67 G C -1.388 173.352 174.900 -0.267 0.000 1.298 67 G CA -1.092 43.862 45.100 -0.244 0.000 0.868 67 G HN 0.392 nan 8.290 nan 0.000 0.540 68 I N 0.713 121.061 120.570 -0.369 0.000 2.336 68 I HA 0.479 4.639 4.170 -0.017 0.000 0.292 68 I C -0.833 175.055 176.117 -0.383 0.000 0.991 68 I CA -0.616 60.531 61.300 -0.254 0.000 1.227 68 I CB 1.202 39.138 38.000 -0.107 0.000 1.366 68 I HN 0.401 nan 8.210 nan 0.000 0.466 69 Y N 4.861 124.924 120.300 -0.395 0.000 2.468 69 Y HA 0.481 5.021 4.550 -0.017 0.000 0.342 69 Y C -0.013 175.660 175.900 -0.378 0.000 1.021 69 Y CA -0.782 57.069 58.100 -0.417 0.000 1.079 69 Y CB 1.987 39.970 38.460 -0.796 0.000 1.226 69 Y HN 0.410 nan 8.280 nan 0.000 0.460 70 K N 2.205 122.524 120.400 -0.135 0.000 2.376 70 K HA 0.692 5.002 4.320 -0.017 0.000 0.257 70 K C -2.040 174.573 176.600 0.021 0.000 0.939 70 K CA -0.593 55.520 56.287 -0.289 0.000 0.809 70 K CB 1.273 33.136 32.500 -1.061 0.000 1.121 70 K HN 0.525 nan 8.250 nan 0.000 0.425 71 V N 3.980 123.941 119.914 0.078 0.000 2.347 71 V HA 0.269 4.379 4.120 -0.017 0.000 0.280 71 V C -0.516 175.603 176.094 0.042 0.000 1.021 71 V CA -0.657 61.708 62.300 0.108 0.000 0.847 71 V CB 1.169 33.079 31.823 0.145 0.000 0.990 71 V HN 0.831 nan 8.190 nan 0.000 0.444 72 E N 4.572 124.811 120.200 0.064 0.000 2.113 72 E HA 0.568 4.908 4.350 -0.017 0.000 0.273 72 E C -1.111 175.494 176.600 0.008 0.000 0.924 72 E CA -0.499 55.891 56.400 -0.017 0.000 0.764 72 E CB 1.335 31.021 29.700 -0.025 0.000 1.104 72 E HN 0.631 nan 8.360 nan 0.000 0.406 73 I N 3.287 123.834 120.570 -0.038 0.000 2.339 73 I HA 0.122 4.282 4.170 -0.017 0.000 0.290 73 I C -0.042 176.071 176.117 -0.007 0.000 0.994 73 I CA -0.649 60.623 61.300 -0.047 0.000 1.191 73 I CB 1.329 39.257 38.000 -0.119 0.000 1.343 73 I HN 0.439 nan 8.210 nan 0.000 0.458 74 D N 4.916 125.331 120.400 0.025 0.000 2.600 74 D HA -0.005 4.625 4.640 -0.017 0.000 0.226 74 D C 1.497 177.828 176.300 0.052 0.000 1.119 74 D CA -0.005 54.035 54.000 0.066 0.000 1.051 74 D CB 0.489 41.339 40.800 0.083 0.000 1.106 74 D HN 0.682 nan 8.370 nan 0.000 0.491 75 T N -0.465 114.122 114.554 0.055 0.000 2.904 75 T HA -0.146 4.194 4.350 -0.017 0.000 0.267 75 T C 1.813 176.648 174.700 0.225 0.000 1.059 75 T CA 0.732 62.877 62.100 0.075 0.000 1.137 75 T CB 0.028 68.965 68.868 0.116 0.000 0.879 75 T HN 0.242 nan 8.240 nan 0.000 0.467 76 K N 1.084 121.616 120.400 0.219 0.000 2.032 76 K HA -0.092 4.218 4.320 -0.017 0.000 0.209 76 K C 2.560 179.265 176.600 0.176 0.000 1.048 76 K CA 1.620 58.041 56.287 0.222 0.000 0.927 76 K CB -0.338 32.242 32.500 0.132 0.000 0.712 76 K HN 0.350 nan 8.250 nan 0.000 0.441 77 S N -0.041 115.730 115.700 0.120 0.000 2.402 77 S HA -0.156 4.304 4.470 -0.017 0.000 0.229 77 S C 1.533 176.165 174.600 0.054 0.000 1.021 77 S CA 1.068 59.316 58.200 0.080 0.000 0.974 77 S CB -0.418 62.821 63.200 0.066 0.000 0.800 77 S HN 0.418 nan 8.310 nan 0.000 0.484 78 Y N 0.917 121.158 120.300 -0.098 0.000 2.114 78 Y HA -0.190 4.349 4.550 -0.018 0.000 0.284 78 Y C 1.807 177.570 175.900 -0.227 0.000 1.143 78 Y CA 1.326 59.278 58.100 -0.246 0.000 1.135 78 Y CB -0.584 37.599 38.460 -0.461 0.000 0.980 78 Y HN 0.280 nan 8.280 nan 0.000 0.499 79 W N 0.762 122.036 121.300 -0.043 0.000 2.418 79 W HA -0.069 4.583 4.660 -0.013 0.000 0.292 79 W C 2.369 178.819 176.519 -0.115 0.000 1.213 79 W CA 1.036 58.309 57.345 -0.120 0.000 1.283 79 W CB -0.130 29.349 29.460 0.032 0.000 1.119 79 W HN -0.125 nan 8.180 nan 0.000 0.542 80 K N 0.120 120.609 120.400 0.149 0.000 2.148 80 K HA -0.081 4.229 4.320 -0.017 0.000 0.204 80 K C 2.151 178.759 176.600 0.012 0.000 1.050 80 K CA 1.214 57.548 56.287 0.078 0.000 0.942 80 K CB -0.401 32.139 32.500 0.067 0.000 0.724 80 K HN 0.108 nan 8.250 nan 0.000 0.446 81 A N 0.979 123.770 122.820 -0.048 0.000 2.067 81 A HA -0.047 4.263 4.320 -0.017 0.000 0.219 81 A C 1.828 179.357 177.584 -0.093 0.000 1.158 81 A CA 0.969 52.961 52.037 -0.075 0.000 0.661 81 A CB -0.273 18.666 19.000 -0.103 0.000 0.801 81 A HN 0.165 nan 8.150 nan 0.000 0.452 82 L N -1.410 119.741 121.223 -0.119 0.000 2.592 82 L HA 0.230 4.560 4.340 -0.017 0.000 0.227 82 L C 1.530 178.406 176.870 0.011 0.000 1.127 82 L CA 0.488 55.283 54.840 -0.075 0.000 0.884 82 L CB -0.028 41.959 42.059 -0.120 0.000 1.065 82 L HN 0.527 nan 8.230 nan 0.000 0.457 83 G N 1.281 110.097 108.800 0.027 0.000 2.147 83 G HA2 -0.274 3.676 3.960 -0.017 0.000 0.244 83 G HA3 -0.274 3.676 3.960 -0.017 0.000 0.244 83 G C -0.006 174.932 174.900 0.063 0.000 1.005 83 G CA -0.059 45.065 45.100 0.040 0.000 0.713 83 G HN 0.305 nan 8.290 nan 0.000 0.515 84 I N 0.783 121.416 120.570 0.105 0.000 2.433 84 I HA 0.442 4.602 4.170 -0.017 0.000 0.292 84 I C 0.666 176.830 176.117 0.079 0.000 1.001 84 I CA -0.812 60.549 61.300 0.100 0.000 1.119 84 I CB 2.055 40.153 38.000 0.163 0.000 1.289 84 I HN 0.115 nan 8.210 nan 0.000 0.438 85 S N 7.874 123.587 115.700 0.023 0.000 2.465 85 S HA 0.344 4.804 4.470 -0.017 0.000 0.280 85 S C -2.193 172.331 174.600 -0.127 0.000 1.232 85 S CA -0.997 57.202 58.200 -0.003 0.000 1.066 85 S CB 0.200 63.417 63.200 0.029 0.000 0.929 85 S HN 0.358 nan 8.310 nan 0.000 0.494 86 P HA 0.280 nan 4.420 nan 0.000 0.287 86 P C 0.216 177.318 177.300 -0.330 0.000 1.270 86 P CA -0.729 62.212 63.100 -0.264 0.000 0.844 86 P CB 0.834 32.576 31.700 0.069 0.000 1.068 87 F N 1.601 121.130 119.950 -0.702 0.000 2.147 87 F HA 0.045 4.568 4.527 -0.006 0.000 0.291 87 F C 0.876 176.445 175.800 -0.385 0.000 1.093 87 F CA 1.043 58.637 58.000 -0.677 0.000 1.263 87 F CB -0.613 37.826 39.000 -0.935 0.000 1.036 87 F HN 0.316 nan 8.300 nan 0.000 0.481 88 H N 0.457 119.473 119.070 -0.090 0.000 2.551 88 H HA 0.152 4.697 4.556 -0.019 0.000 0.358 88 H C 1.236 176.468 175.328 -0.161 0.000 1.151 88 H CA -0.074 55.893 56.048 -0.135 0.000 1.374 88 H CB 0.646 30.479 29.762 0.117 0.000 1.473 88 H HN 0.055 nan 8.280 nan 0.000 0.574 89 E N 1.328 121.445 120.200 -0.139 0.000 2.152 89 E HA -0.062 4.278 4.350 -0.017 0.000 0.192 89 E C 0.378 176.958 176.600 -0.035 0.000 0.983 89 E CA 1.078 57.396 56.400 -0.137 0.000 0.818 89 E CB 0.147 29.711 29.700 -0.226 0.000 0.758 89 E HN 0.783 nan 8.360 nan 0.000 0.467 90 H N -3.403 115.702 119.070 0.059 0.000 2.838 90 H HA 0.598 5.145 4.556 -0.015 0.000 0.269 90 H C -1.496 173.750 175.328 -0.136 0.000 1.463 90 H CA -0.769 55.269 56.048 -0.016 0.000 1.141 90 H CB 0.730 30.476 29.762 -0.026 0.000 1.821 90 H HN -0.077 nan 8.280 nan 0.000 0.544 91 A N 1.118 123.917 122.820 -0.035 0.000 2.343 91 A HA 0.514 4.824 4.320 -0.017 0.000 0.308 91 A C -0.824 176.705 177.584 -0.091 0.000 1.092 91 A CA -0.727 51.060 52.037 -0.416 0.000 0.751 91 A CB 1.259 19.640 19.000 -1.032 0.000 1.203 91 A HN 0.583 nan 8.150 nan 0.000 0.452 92 E N 1.167 121.392 120.200 0.042 0.000 2.199 92 E HA 0.583 4.923 4.350 -0.017 0.000 0.269 92 E C -1.262 175.388 176.600 0.085 0.000 0.899 92 E CA -0.949 55.476 56.400 0.041 0.000 0.772 92 E CB 2.519 32.249 29.700 0.050 0.000 1.155 92 E HN 0.284 nan 8.360 nan 0.000 0.408 93 V N 2.811 122.773 119.914 0.079 0.000 2.443 93 V HA 0.314 4.424 4.120 -0.017 0.000 0.293 93 V C -0.597 175.621 176.094 0.206 0.000 1.021 93 V CA -0.826 61.570 62.300 0.160 0.000 0.848 93 V CB 1.615 33.534 31.823 0.161 0.000 0.998 93 V HN 0.457 nan 8.190 nan 0.000 0.424 94 V N 6.448 126.489 119.914 0.211 0.000 2.487 94 V HA 0.754 4.864 4.120 -0.017 0.000 0.298 94 V C -0.563 175.714 176.094 0.304 0.000 1.028 94 V CA -0.543 61.856 62.300 0.167 0.000 0.860 94 V CB 1.395 33.271 31.823 0.088 0.000 0.991 94 V HN 0.843 nan 8.190 nan 0.000 0.427 95 F N 1.033 121.062 119.950 0.132 0.000 2.686 95 F HA 0.778 5.295 4.527 -0.017 0.000 0.311 95 F C -0.557 175.327 175.800 0.139 0.000 1.128 95 F CA -0.829 57.244 58.000 0.122 0.000 0.946 95 F CB 1.559 40.620 39.000 0.101 0.000 1.336 95 F HN 0.238 nan 8.300 nan 0.000 0.457 96 T N 2.054 116.754 114.554 0.244 0.000 2.795 96 T HA 0.698 5.038 4.350 -0.017 0.000 0.282 96 T C -0.209 174.638 174.700 0.246 0.000 0.980 96 T CA -0.255 61.920 62.100 0.124 0.000 1.012 96 T CB 1.189 70.117 68.868 0.100 0.000 0.936 96 T HN 0.901 nan 8.240 nan 0.000 0.457 97 A N 4.115 126.992 122.820 0.095 0.000 2.309 97 A HA 0.492 4.802 4.320 -0.017 0.000 0.290 97 A C 0.249 177.876 177.584 0.072 0.000 1.206 97 A CA -0.643 51.401 52.037 0.013 0.000 0.850 97 A CB 0.095 18.841 19.000 -0.422 0.000 1.118 97 A HN 0.831 nan 8.150 nan 0.000 0.523 98 N N 2.344 121.167 118.700 0.204 0.000 2.354 98 N HA 0.127 4.857 4.740 -0.017 0.000 0.287 98 N C -0.604 175.000 175.510 0.157 0.000 1.016 98 N CA -0.621 52.512 53.050 0.138 0.000 0.871 98 N CB 1.402 39.968 38.487 0.130 0.000 1.299 98 N HN 0.562 nan 8.380 nan 0.000 0.482 99 D N 1.446 121.903 120.400 0.095 0.000 2.106 99 D HA -0.098 4.532 4.640 -0.017 0.000 0.194 99 D C 0.556 176.906 176.300 0.083 0.000 0.988 99 D CA 1.812 55.868 54.000 0.093 0.000 0.845 99 D CB 0.094 40.930 40.800 0.059 0.000 0.990 99 D HN 0.714 nan 8.370 nan 0.000 0.448 100 S N -2.603 113.131 115.700 0.057 0.000 1.613 100 S HA 0.061 4.521 4.470 -0.017 0.000 0.248 100 S C 0.636 175.252 174.600 0.026 0.000 0.964 100 S CA 1.009 59.235 58.200 0.043 0.000 1.207 100 S CB -1.418 61.811 63.200 0.049 0.000 1.440 100 S HN 0.861 nan 8.310 nan 0.000 0.529 101 G N 1.222 110.036 108.800 0.024 0.000 2.612 101 G HA2 0.132 4.082 3.960 -0.017 0.000 0.686 101 G HA3 0.132 4.082 3.960 -0.017 0.000 0.686 101 G C -2.117 172.803 174.900 0.032 0.000 1.274 101 G CA -0.322 44.789 45.100 0.019 0.000 0.849 101 G HN 0.234 nan 8.290 nan 0.000 0.595 102 P HA -0.093 nan 4.420 nan 0.000 0.219 102 P C 1.134 178.487 177.300 0.088 0.000 0.910 102 P CA 1.615 64.742 63.100 0.044 0.000 1.033 102 P CB 0.007 31.718 31.700 0.018 0.000 0.630 103 R N -2.634 117.909 120.500 0.073 0.000 3.080 103 R HA 0.562 4.892 4.340 -0.017 0.000 0.248 103 R C -0.232 176.029 176.300 -0.065 0.000 1.324 103 R CA -0.930 55.127 56.100 -0.072 0.000 1.036 103 R CB 0.993 31.150 30.300 -0.238 0.000 1.360 103 R HN -0.028 nan 8.270 nan 0.000 0.479 104 R N 0.672 121.070 120.500 -0.170 0.000 2.514 104 R HA 0.377 4.707 4.340 -0.017 0.000 0.301 104 R C -1.267 174.895 176.300 -0.230 0.000 0.962 104 R CA -0.573 55.476 56.100 -0.084 0.000 0.882 104 R CB 1.418 31.697 30.300 -0.036 0.000 1.143 104 R HN 0.477 nan 8.270 nan 0.000 0.452 105 Y N 0.413 120.691 120.300 -0.037 0.000 2.335 105 Y HA 0.279 4.819 4.550 -0.017 0.000 0.338 105 Y C 0.268 176.084 175.900 -0.141 0.000 0.977 105 Y CA -0.603 57.441 58.100 -0.093 0.000 1.114 105 Y CB 2.411 40.809 38.460 -0.102 0.000 1.182 105 Y HN 0.371 nan 8.280 nan 0.000 0.463 106 T N 5.279 119.823 114.554 -0.016 0.000 2.770 106 T HA 0.452 4.792 4.350 -0.017 0.000 0.283 106 T C -0.453 174.194 174.700 -0.089 0.000 0.988 106 T CA -0.560 61.503 62.100 -0.061 0.000 0.957 106 T CB 0.447 69.279 68.868 -0.061 0.000 0.930 106 T HN 0.278 nan 8.240 nan 0.000 0.443 107 I N 3.470 123.973 120.570 -0.112 0.000 2.307 107 I HA 0.498 4.658 4.170 -0.017 0.000 0.289 107 I C 0.517 176.584 176.117 -0.084 0.000 1.021 107 I CA -0.882 60.347 61.300 -0.118 0.000 1.224 107 I CB 0.330 38.254 38.000 -0.127 0.000 1.376 107 I HN 0.645 nan 8.210 nan 0.000 0.470 108 A N 5.769 128.552 122.820 -0.062 0.000 2.305 108 A HA 0.887 5.197 4.320 -0.017 0.000 0.322 108 A C -0.178 177.392 177.584 -0.022 0.000 1.187 108 A CA -0.486 51.523 52.037 -0.048 0.000 0.825 108 A CB 1.181 20.159 19.000 -0.037 0.000 1.164 108 A HN 0.796 nan 8.150 nan 0.000 0.498 109 A N 2.232 125.034 122.820 -0.029 0.000 2.356 109 A HA 0.699 5.009 4.320 -0.017 0.000 0.310 109 A C -1.031 176.556 177.584 0.006 0.000 1.075 109 A CA -0.348 51.691 52.037 0.003 0.000 0.746 109 A CB 0.866 19.842 19.000 -0.040 0.000 1.221 109 A HN 0.821 nan 8.150 nan 0.000 0.443 110 L N 3.195 124.459 121.223 0.067 0.000 2.298 110 L HA 0.498 4.828 4.340 -0.017 0.000 0.284 110 L C -0.959 176.007 176.870 0.161 0.000 1.013 110 L CA -0.312 54.578 54.840 0.082 0.000 0.824 110 L CB 1.343 43.449 42.059 0.079 0.000 1.221 110 L HN 0.627 nan 8.230 nan 0.000 0.418 111 L N 2.826 124.154 121.223 0.175 0.000 2.317 111 L HA 0.630 4.960 4.340 -0.017 0.000 0.281 111 L C -0.217 176.971 176.870 0.529 0.000 1.024 111 L CA -0.294 54.755 54.840 0.348 0.000 0.810 111 L CB 1.833 44.046 42.059 0.256 0.000 1.240 111 L HN 0.539 nan 8.230 nan 0.000 0.427 112 S N 1.775 117.778 115.700 0.505 0.000 2.632 112 S HA 0.446 4.906 4.470 -0.017 0.000 0.289 112 S C -2.064 172.533 174.600 -0.006 0.000 1.115 112 S CA -1.004 57.380 58.200 0.307 0.000 0.889 112 S CB 2.364 65.667 63.200 0.171 0.000 1.116 112 S HN 0.360 nan 8.310 nan 0.000 0.486 113 P HA -0.065 nan 4.420 nan 0.000 0.217 113 P C 0.013 177.105 177.300 -0.347 0.000 1.148 113 P CA 1.454 64.033 63.100 -0.869 0.000 0.828 113 P CB 0.029 31.320 31.700 -0.681 0.000 0.783 114 Y N -2.263 117.991 120.300 -0.077 0.000 2.660 114 Y HA 0.429 4.969 4.550 -0.016 0.000 0.254 114 Y C 0.671 176.638 175.900 0.113 0.000 1.176 114 Y CA -0.223 57.857 58.100 -0.034 0.000 1.195 114 Y CB 0.827 39.167 38.460 -0.200 0.000 1.190 114 Y HN -0.179 nan 8.280 nan 0.000 0.535 115 S N 0.126 116.048 115.700 0.371 0.000 2.537 115 S HA 0.617 5.077 4.470 -0.017 0.000 0.271 115 S C -1.804 172.985 174.600 0.316 0.000 1.148 115 S CA -0.526 57.844 58.200 0.285 0.000 0.868 115 S CB 0.867 64.146 63.200 0.133 0.000 1.115 115 S HN 0.215 nan 8.310 nan 0.000 0.461 116 Y N 0.262 120.603 120.300 0.069 0.000 2.571 116 Y HA 0.832 5.377 4.550 -0.009 0.000 0.341 116 Y C -0.625 175.288 175.900 0.022 0.000 1.076 116 Y CA -0.852 57.269 58.100 0.035 0.000 1.029 116 Y CB 1.028 39.475 38.460 -0.022 0.000 1.308 116 Y HN 0.652 nan 8.280 nan 0.000 0.461 117 S N 0.874 116.675 115.700 0.167 0.000 2.600 117 S HA 0.843 5.303 4.470 -0.017 0.000 0.300 117 S C -0.995 173.703 174.600 0.163 0.000 1.087 117 S CA -0.560 57.689 58.200 0.082 0.000 0.965 117 S CB 2.019 65.242 63.200 0.039 0.000 1.089 117 S HN 1.087 nan 8.310 nan 0.000 0.496 118 T N 0.940 115.564 114.554 0.116 0.000 2.912 118 T HA 0.723 5.063 4.350 -0.017 0.000 0.299 118 T C -1.339 173.388 174.700 0.044 0.000 1.052 118 T CA -0.249 61.908 62.100 0.094 0.000 0.996 118 T CB 1.654 70.600 68.868 0.131 0.000 1.070 118 T HN 0.822 nan 8.240 nan 0.000 0.465 119 T N 2.629 117.192 114.554 0.016 0.000 2.909 119 T HA 0.773 5.113 4.350 -0.017 0.000 0.299 119 T C -0.834 173.847 174.700 -0.032 0.000 1.073 119 T CA -0.668 61.430 62.100 -0.003 0.000 0.999 119 T CB 1.635 70.501 68.868 -0.003 0.000 1.098 119 T HN 0.878 nan 8.240 nan 0.000 0.477 120 A N 1.917 124.712 122.820 -0.041 0.000 2.317 120 A HA 0.774 5.084 4.320 -0.017 0.000 0.327 120 A C -0.602 176.950 177.584 -0.053 0.000 1.178 120 A CA -0.619 51.375 52.037 -0.072 0.000 0.817 120 A CB 0.700 19.642 19.000 -0.096 0.000 1.189 120 A HN 0.675 nan 8.150 nan 0.000 0.489 121 V N 3.256 123.133 119.914 -0.062 0.000 2.378 121 V HA 0.390 4.500 4.120 -0.017 0.000 0.288 121 V C -0.509 175.524 176.094 -0.102 0.000 1.016 121 V CA -0.465 61.796 62.300 -0.065 0.000 0.840 121 V CB 1.396 33.187 31.823 -0.053 0.000 0.994 121 V HN 0.606 nan 8.190 nan 0.000 0.431 122 V N 4.772 124.608 119.914 -0.130 0.000 2.326 122 V HA 0.524 4.634 4.120 -0.017 0.000 0.281 122 V C 0.401 176.385 176.094 -0.184 0.000 1.015 122 V CA -0.305 61.849 62.300 -0.244 0.000 0.823 122 V CB 1.547 33.207 31.823 -0.272 0.000 1.009 122 V HN 1.010 nan 8.190 nan 0.000 0.436 123 T N 0.935 115.384 114.554 -0.176 0.000 2.940 123 T HA 0.482 4.822 4.350 -0.017 0.000 0.288 123 T C 0.016 174.655 174.700 -0.103 0.000 1.033 123 T CA -0.755 61.280 62.100 -0.110 0.000 1.033 123 T CB 2.033 70.856 68.868 -0.074 0.000 1.079 123 T HN 0.400 nan 8.240 nan 0.000 0.496 124 N N 0.000 118.661 118.700 -0.065 0.000 1.763 124 N HA 0.000 4.730 4.740 -0.017 0.000 0.220 124 N CA 0.000 53.023 53.050 -0.046 0.000 0.885 124 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667