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 1tt6_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.026 174.990 0.061 0.000 1.270 10 C CA 0.000 59.049 59.018 0.052 0.000 1.963 10 C CB 0.000 27.791 27.740 0.085 0.000 2.134 11 P HA 0.230 nan 4.420 nan 0.000 0.241 11 P C -0.050 177.321 177.300 0.119 0.000 1.191 11 P CA 0.554 63.758 63.100 0.173 0.000 0.771 11 P CB 0.624 32.537 31.700 0.355 0.000 0.929 12 L N 0.064 121.236 121.223 -0.086 0.000 2.476 12 L HA 0.599 4.939 4.340 -0.000 0.000 0.269 12 L C -1.159 175.632 176.870 -0.131 0.000 0.965 12 L CA -0.683 54.060 54.840 -0.162 0.000 0.845 12 L CB 2.074 43.821 42.059 -0.520 0.000 1.259 12 L HN -0.229 nan 8.230 nan 0.000 0.403 13 M N 5.216 124.750 119.600 -0.110 0.000 2.518 13 M HA 0.664 5.144 4.480 -0.000 0.000 0.300 13 M C -1.956 174.237 176.300 -0.179 0.000 1.175 13 M CA -0.609 54.571 55.300 -0.200 0.000 0.890 13 M CB 2.331 34.785 32.600 -0.243 0.000 1.710 13 M HN 0.375 nan 8.290 nan 0.000 0.453 14 V N 3.891 123.675 119.914 -0.218 0.000 2.588 14 V HA 0.548 4.668 4.120 -0.000 0.000 0.304 14 V C -0.811 175.177 176.094 -0.177 0.000 1.042 14 V CA -0.798 61.404 62.300 -0.163 0.000 0.877 14 V CB 2.198 33.938 31.823 -0.138 0.000 0.996 14 V HN 0.860 nan 8.190 nan 0.000 0.425 15 K N 3.467 123.785 120.400 -0.137 0.000 2.397 15 K HA 0.817 5.137 4.320 -0.000 0.000 0.253 15 K C -1.799 174.736 176.600 -0.109 0.000 0.932 15 K CA -0.450 55.765 56.287 -0.120 0.000 0.795 15 K CB 2.113 34.556 32.500 -0.094 0.000 1.159 15 K HN 0.468 nan 8.250 nan 0.000 0.424 16 V N 5.626 125.464 119.914 -0.126 0.000 2.577 16 V HA 0.473 4.593 4.120 -0.000 0.000 0.303 16 V C -0.643 175.361 176.094 -0.150 0.000 1.042 16 V CA -0.869 61.338 62.300 -0.155 0.000 0.872 16 V CB 1.428 33.110 31.823 -0.235 0.000 0.998 16 V HN 0.705 nan 8.190 nan 0.000 0.423 17 L N 2.964 124.121 121.223 -0.110 0.000 2.333 17 L HA 0.660 5.000 4.340 -0.000 0.000 0.269 17 L C -0.646 176.189 176.870 -0.059 0.000 1.010 17 L CA -0.603 54.194 54.840 -0.070 0.000 0.818 17 L CB 2.232 44.282 42.059 -0.016 0.000 1.306 17 L HN 0.575 nan 8.230 nan 0.000 0.430 18 D N 1.041 121.436 120.400 -0.009 0.000 2.329 18 D HA 0.338 4.978 4.640 -0.000 0.000 0.232 18 D C 0.311 176.713 176.300 0.170 0.000 1.088 18 D CA -0.308 53.747 54.000 0.093 0.000 0.835 18 D CB 2.243 43.116 40.800 0.121 0.000 1.078 18 D HN 0.614 nan 8.370 nan 0.000 0.495 19 A N 3.341 126.305 122.820 0.240 0.000 2.208 19 A HA 0.059 4.379 4.320 -0.000 0.000 0.209 19 A C 1.792 179.496 177.584 0.199 0.000 1.161 19 A CA 0.327 52.478 52.037 0.191 0.000 0.782 19 A CB 0.219 19.324 19.000 0.176 0.000 0.816 19 A HN 0.479 nan 8.150 nan 0.000 0.477 20 V N -0.574 119.512 119.914 0.287 0.000 2.575 20 V HA -0.056 4.064 4.120 -0.000 0.000 0.242 20 V C 2.384 178.586 176.094 0.181 0.000 1.045 20 V CA 1.547 63.987 62.300 0.235 0.000 1.065 20 V CB -0.493 31.524 31.823 0.323 0.000 0.717 20 V HN 0.507 nan 8.190 nan 0.000 0.467 21 R N 0.074 120.691 120.500 0.195 0.000 2.223 21 R HA 0.259 4.599 4.340 -0.000 0.000 0.198 21 R C 1.384 177.744 176.300 0.099 0.000 0.984 21 R CA 0.673 56.854 56.100 0.136 0.000 1.018 21 R CB 0.196 30.578 30.300 0.137 0.000 0.945 21 R HN 0.536 nan 8.270 nan 0.000 0.479 22 G N 2.037 110.898 108.800 0.101 0.000 2.289 22 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.280 22 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.280 22 G C -0.195 174.740 174.900 0.058 0.000 1.089 22 G CA 0.468 45.611 45.100 0.072 0.000 0.939 22 G HN 0.451 nan 8.290 nan 0.000 0.499 23 S N -1.402 114.334 115.700 0.060 0.000 2.625 23 S HA 0.892 5.362 4.470 -0.000 0.000 0.271 23 S C -3.005 171.609 174.600 0.023 0.000 1.161 23 S CA -1.150 57.075 58.200 0.042 0.000 0.820 23 S CB 3.026 66.256 63.200 0.051 0.000 1.137 23 S HN 0.249 nan 8.310 nan 0.000 0.470 24 P HA 0.295 nan 4.420 nan 0.000 0.268 24 P C -0.792 176.485 177.300 -0.039 0.000 1.208 24 P CA 0.003 63.088 63.100 -0.025 0.000 0.777 24 P CB 0.151 31.841 31.700 -0.018 0.000 0.875 25 A N 4.133 126.870 122.820 -0.139 0.000 2.316 25 A HA 0.459 4.779 4.320 -0.000 0.000 0.311 25 A C 0.294 177.777 177.584 -0.170 0.000 1.339 25 A CA -0.617 51.251 52.037 -0.281 0.000 0.960 25 A CB -0.685 17.862 19.000 -0.755 0.000 1.152 25 A HN 0.440 nan 8.150 nan 0.000 0.547 26 I N 2.104 122.686 120.570 0.020 0.000 2.428 26 I HA 0.243 4.413 4.170 -0.000 0.000 0.296 26 I C 0.291 176.442 176.117 0.057 0.000 0.985 26 I CA -0.519 60.794 61.300 0.022 0.000 1.260 26 I CB 0.905 38.928 38.000 0.038 0.000 1.389 26 I HN 0.724 nan 8.210 nan 0.000 0.484 27 N N 2.201 120.907 118.700 0.009 0.000 2.776 27 N HA -0.131 4.609 4.740 -0.000 0.000 0.250 27 N C -0.751 174.772 175.510 0.023 0.000 1.112 27 N CA 0.354 53.413 53.050 0.015 0.000 0.733 27 N CB -1.112 37.393 38.487 0.031 0.000 1.097 27 N HN 0.270 nan 8.380 nan 0.000 0.558 28 V N 0.700 120.593 119.914 -0.035 0.000 2.455 28 V HA 0.511 4.631 4.120 -0.000 0.000 0.273 28 V C 1.141 177.194 176.094 -0.068 0.000 1.045 28 V CA -0.518 61.740 62.300 -0.070 0.000 0.976 28 V CB 1.291 32.975 31.823 -0.231 0.000 0.993 28 V HN 0.367 nan 8.190 nan 0.000 0.475 29 A N 5.582 128.384 122.820 -0.030 0.000 2.440 29 A HA 0.622 4.941 4.320 -0.000 0.000 0.251 29 A C -0.348 177.197 177.584 -0.064 0.000 1.089 29 A CA -0.203 51.803 52.037 -0.052 0.000 0.779 29 A CB 0.476 19.488 19.000 0.020 0.000 1.022 29 A HN 0.715 nan 8.150 nan 0.000 0.492 30 V N 4.489 124.306 119.914 -0.161 0.000 2.577 30 V HA 0.370 4.490 4.120 -0.000 0.000 0.303 30 V C -0.577 175.347 176.094 -0.283 0.000 1.042 30 V CA -0.579 61.636 62.300 -0.142 0.000 0.872 30 V CB 1.578 33.318 31.823 -0.138 0.000 0.998 30 V HN 0.963 nan 8.190 nan 0.000 0.423 31 H N 2.870 121.858 119.070 -0.137 0.000 2.495 31 H HA 0.654 5.210 4.556 -0.000 0.000 0.348 31 H C -1.108 174.013 175.328 -0.346 0.000 1.113 31 H CA -0.498 55.383 56.048 -0.278 0.000 1.195 31 H CB 2.605 32.200 29.762 -0.279 0.000 1.521 31 H HN 0.409 nan 8.280 nan 0.000 0.509 32 V N 4.695 124.413 119.914 -0.326 0.000 2.495 32 V HA 0.331 4.451 4.120 -0.000 0.000 0.298 32 V C -0.548 175.344 176.094 -0.337 0.000 1.031 32 V CA -0.628 61.579 62.300 -0.155 0.000 0.871 32 V CB 1.042 32.926 31.823 0.101 0.000 0.988 32 V HN 0.478 nan 8.190 nan 0.000 0.432 33 F N 2.772 122.811 119.950 0.149 0.000 2.579 33 F HA 0.747 5.274 4.527 -0.000 0.000 0.324 33 F C 0.189 176.125 175.800 0.228 0.000 1.058 33 F CA -0.828 57.300 58.000 0.213 0.000 0.944 33 F CB 1.876 40.951 39.000 0.125 0.000 1.245 33 F HN 0.319 nan 8.300 nan 0.000 0.477 34 R N 1.764 122.492 120.500 0.380 0.000 2.561 34 R HA 0.378 4.718 4.340 -0.000 0.000 0.297 34 R C -1.076 175.214 176.300 -0.017 0.000 0.969 34 R CA -0.884 55.164 56.100 -0.085 0.000 0.879 34 R CB 1.553 31.584 30.300 -0.447 0.000 1.178 34 R HN 0.706 nan 8.270 nan 0.000 0.445 35 K N 2.431 122.651 120.400 -0.300 0.000 2.416 35 K HA 0.197 4.517 4.320 -0.000 0.000 0.283 35 K C -0.460 175.937 176.600 -0.339 0.000 1.037 35 K CA 0.070 56.011 56.287 -0.576 0.000 0.995 35 K CB 1.004 33.012 32.500 -0.820 0.000 0.938 35 K HN 0.646 nan 8.250 nan 0.000 0.475 36 A N 3.013 125.675 122.820 -0.263 0.000 2.242 36 A HA 0.506 4.826 4.320 -0.000 0.000 0.304 36 A C 1.114 178.600 177.584 -0.165 0.000 1.100 36 A CA 0.214 52.156 52.037 -0.158 0.000 0.860 36 A CB 0.715 19.663 19.000 -0.086 0.000 1.168 36 A HN 0.876 nan 8.150 nan 0.000 0.503 37 A N -0.243 122.510 122.820 -0.112 0.000 1.948 37 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 37 A C 1.655 179.176 177.584 -0.105 0.000 1.177 37 A CA 2.453 54.431 52.037 -0.099 0.000 0.636 37 A CB -1.398 17.562 19.000 -0.066 0.000 0.815 37 A HN 1.310 nan 8.150 nan 0.000 0.449 38 D N -2.828 117.512 120.400 -0.100 0.000 2.378 38 D HA 0.283 4.923 4.640 -0.000 0.000 0.227 38 D C 0.800 177.019 176.300 -0.134 0.000 1.012 38 D CA 1.759 55.702 54.000 -0.096 0.000 0.905 38 D CB -1.171 39.587 40.800 -0.072 0.000 0.895 38 D HN 1.499 nan 8.370 nan 0.000 0.532 39 D N -3.049 117.236 120.400 -0.192 0.000 3.070 39 D HA -0.113 4.527 4.640 -0.000 0.000 0.210 39 D C 0.554 176.643 176.300 -0.352 0.000 1.103 39 D CA 1.704 55.541 54.000 -0.273 0.000 0.980 39 D CB -2.520 nan 40.800 nan 0.000 1.100 39 D HN 1.120 nan 8.370 nan 0.000 0.423 40 T N -2.324 112.064 114.554 -0.277 0.000 2.902 40 T HA 0.527 4.876 4.350 -0.000 0.000 0.280 40 T C 0.001 174.515 174.700 -0.310 0.000 0.992 40 T CA -0.198 61.757 62.100 -0.241 0.000 1.015 40 T CB 0.496 69.311 68.868 -0.089 0.000 1.044 40 T HN 0.601 nan 8.240 nan 0.000 0.520 41 W N 2.158 123.416 121.300 -0.070 0.000 2.367 41 W HA 0.460 5.120 4.660 -0.000 0.000 0.329 41 W C 0.053 176.616 176.519 0.073 0.000 1.066 41 W CA -0.658 56.656 57.345 -0.052 0.000 1.435 41 W CB 0.553 29.881 29.460 -0.220 0.000 1.296 41 W HN 0.558 nan 8.180 nan 0.000 0.401 42 E N 3.356 123.764 120.200 0.347 0.000 2.283 42 E HA 0.203 4.553 4.350 -0.000 0.000 0.278 42 E C -2.194 174.693 176.600 0.478 0.000 1.027 42 E CA -2.148 54.447 56.400 0.325 0.000 0.843 42 E CB 0.643 30.455 29.700 0.187 0.000 1.062 42 E HN 0.148 nan 8.360 nan 0.000 0.401 43 P HA 0.042 nan 4.420 nan 0.000 0.264 43 P C -0.378 177.036 177.300 0.189 0.000 1.183 43 P CA 0.421 63.653 63.100 0.220 0.000 0.763 43 P CB 0.223 32.016 31.700 0.154 0.000 0.807 44 F N 3.202 123.112 119.950 -0.067 0.000 2.531 44 F HA 0.594 5.121 4.527 -0.000 0.000 0.273 44 F C 0.033 175.809 175.800 -0.040 0.000 0.960 44 F CA 0.557 58.567 58.000 0.017 0.000 1.207 44 F CB 0.414 39.497 39.000 0.138 0.000 1.012 44 F HN 0.391 nan 8.300 nan 0.000 0.738 45 A N -0.227 122.544 122.820 -0.080 0.000 2.586 45 A HA 0.655 4.975 4.320 -0.000 0.000 0.291 45 A C -1.156 176.312 177.584 -0.193 0.000 1.062 45 A CA 0.065 51.984 52.037 -0.197 0.000 0.666 45 A CB 0.607 19.478 19.000 -0.215 0.000 1.281 45 A HN 0.581 nan 8.150 nan 0.000 0.421 46 S N -0.709 114.857 115.700 -0.224 0.000 2.588 46 S HA 0.977 5.447 4.470 -0.000 0.000 0.269 46 S C -0.189 174.258 174.600 -0.255 0.000 1.157 46 S CA 0.061 58.070 58.200 -0.318 0.000 0.824 46 S CB 1.213 64.106 63.200 -0.513 0.000 1.126 46 S HN 2.677 nan 8.310 nan 0.000 0.464 47 G N 0.362 108.998 108.800 -0.273 0.000 2.490 47 G HA2 0.600 4.560 3.960 -0.000 0.000 0.308 47 G HA3 0.600 4.560 3.960 -0.000 0.000 0.308 47 G C -2.286 172.512 174.900 -0.170 0.000 1.286 47 G CA -0.864 44.125 45.100 -0.185 0.000 0.825 47 G HN 0.738 nan 8.290 nan 0.000 0.479 48 K N 0.321 120.652 120.400 -0.115 0.000 2.422 48 K HA 0.589 4.909 4.320 -0.000 0.000 0.251 48 K C -0.114 176.441 176.600 -0.076 0.000 0.933 48 K CA -0.641 55.592 56.287 -0.091 0.000 0.798 48 K CB 2.204 34.666 32.500 -0.064 0.000 1.238 48 K HN 0.825 nan 8.250 nan 0.000 0.428 49 T N -0.817 113.689 114.554 -0.081 0.000 2.900 49 T HA 0.128 4.478 4.350 -0.000 0.000 0.307 49 T C 0.781 175.457 174.700 -0.041 0.000 1.065 49 T CA -0.651 61.404 62.100 -0.074 0.000 1.105 49 T CB 0.932 69.737 68.868 -0.105 0.000 0.979 49 T HN 0.558 nan 8.240 nan 0.000 0.544 50 S N 1.407 117.094 115.700 -0.022 0.000 2.632 50 S HA 0.253 4.723 4.470 -0.000 0.000 0.267 50 S C 1.100 175.697 174.600 -0.006 0.000 1.193 50 S CA -0.870 57.328 58.200 -0.004 0.000 1.003 50 S CB 0.390 63.602 63.200 0.020 0.000 1.073 50 S HN 0.723 nan 8.310 nan 0.000 0.553 51 E N 0.810 121.011 120.200 0.000 0.000 2.333 51 E HA -0.079 4.271 4.350 -0.000 0.000 0.198 51 E C 1.890 178.491 176.600 0.002 0.000 1.007 51 E CA 1.281 57.683 56.400 0.002 0.000 0.845 51 E CB -0.484 29.218 29.700 0.003 0.000 0.766 51 E HN 0.750 nan 8.360 nan 0.000 0.507 52 S N -1.261 114.441 115.700 0.005 0.000 2.556 52 S HA 0.258 4.728 4.470 -0.000 0.000 0.216 52 S C 1.509 176.104 174.600 -0.009 0.000 0.970 52 S CA 0.518 58.722 58.200 0.007 0.000 0.912 52 S CB 0.443 63.657 63.200 0.024 0.000 0.790 52 S HN 0.245 nan 8.310 nan 0.000 0.504 53 G N 0.583 109.367 108.800 -0.027 0.000 2.159 53 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.256 53 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.256 53 G C -0.293 174.562 174.900 -0.076 0.000 0.977 53 G CA 0.239 45.300 45.100 -0.065 0.000 0.652 53 G HN 0.620 nan 8.290 nan 0.000 0.531 54 E N -0.789 119.386 120.200 -0.043 0.000 2.202 54 E HA 0.672 5.022 4.350 -0.000 0.000 0.272 54 E C -0.819 175.727 176.600 -0.089 0.000 0.951 54 E CA -1.029 55.321 56.400 -0.084 0.000 0.813 54 E CB 2.141 31.847 29.700 0.009 0.000 1.151 54 E HN 0.173 nan 8.360 nan 0.000 0.398 55 L N 3.541 124.633 121.223 -0.220 0.000 2.377 55 L HA 0.294 4.634 4.340 -0.000 0.000 0.270 55 L C -1.254 175.447 176.870 -0.281 0.000 0.991 55 L CA -0.295 54.447 54.840 -0.165 0.000 0.851 55 L CB 0.537 42.507 42.059 -0.149 0.000 1.218 55 L HN 0.576 nan 8.230 nan 0.000 0.420 56 H N 3.018 122.049 119.070 -0.064 0.000 2.615 56 H HA 0.568 5.124 4.556 -0.000 0.000 0.346 56 H C 0.695 175.982 175.328 -0.069 0.000 1.200 56 H CA -0.219 55.793 56.048 -0.061 0.000 1.264 56 H CB 1.859 31.592 29.762 -0.047 0.000 1.699 56 H HN 0.755 nan 8.280 nan 0.000 0.567 57 G N 0.701 109.540 108.800 0.065 0.000 2.143 57 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 57 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 57 G C 1.031 175.899 174.900 -0.053 0.000 0.991 57 G CA 0.552 45.653 45.100 0.002 0.000 0.689 57 G HN 0.534 nan 8.290 nan 0.000 0.522 58 L N -1.026 120.149 121.223 -0.081 0.000 2.083 58 L HA 0.166 4.505 4.340 -0.000 0.000 0.209 58 L C 1.747 178.533 176.870 -0.141 0.000 1.083 58 L CA 2.073 56.843 54.840 -0.118 0.000 0.752 58 L CB -0.041 41.942 42.059 -0.127 0.000 0.899 58 L HN 0.492 nan 8.230 nan 0.000 0.433 59 T N -2.472 112.009 114.554 -0.121 0.000 2.671 59 T HA 0.421 4.771 4.350 -0.000 0.000 0.300 59 T C -0.915 173.767 174.700 -0.030 0.000 1.238 59 T CA -0.178 61.860 62.100 -0.103 0.000 1.020 59 T CB 1.650 70.491 68.868 -0.044 0.000 1.503 59 T HN 0.154 nan 8.240 nan 0.000 0.497 60 T N -1.447 113.130 114.554 0.039 0.000 2.930 60 T HA 0.728 5.078 4.350 -0.000 0.000 0.290 60 T C 1.372 176.174 174.700 0.170 0.000 1.052 60 T CA 0.344 62.490 62.100 0.077 0.000 1.017 60 T CB 1.013 69.912 68.868 0.052 0.000 1.137 60 T HN 0.752 nan 8.240 nan 0.000 0.511 61 E N 0.437 120.731 120.200 0.156 0.000 2.118 61 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 61 E C 1.747 178.457 176.600 0.183 0.000 0.992 61 E CA 2.095 58.609 56.400 0.190 0.000 0.804 61 E CB -1.106 28.671 29.700 0.129 0.000 0.741 61 E HN 0.914 nan 8.360 nan 0.000 0.458 62 E N -0.829 119.454 120.200 0.138 0.000 2.072 62 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 62 E C 2.571 179.271 176.600 0.166 0.000 0.985 62 E CA 1.315 57.788 56.400 0.122 0.000 0.801 62 E CB 0.008 29.758 29.700 0.082 0.000 0.750 62 E HN 0.719 nan 8.360 nan 0.000 0.452 63 E N 0.539 120.859 120.200 0.201 0.000 2.216 63 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 63 E C 0.866 177.779 176.600 0.523 0.000 0.988 63 E CA 0.343 56.901 56.400 0.262 0.000 0.834 63 E CB -0.346 29.429 29.700 0.125 0.000 0.772 63 E HN 0.112 nan 8.360 nan 0.000 0.479 64 F N 2.348 122.483 119.950 0.307 0.000 2.659 64 F HA 0.329 4.856 4.527 -0.000 0.000 0.360 64 F C 0.684 176.590 175.800 0.177 0.000 1.218 64 F CA -1.803 56.371 58.000 0.291 0.000 1.317 64 F CB -0.723 38.366 39.000 0.149 0.000 1.697 64 F HN 0.084 nan 8.300 nan 0.000 0.637 65 V N 0.735 120.782 119.914 0.221 0.000 3.489 65 V HA 0.273 4.393 4.120 -0.000 0.000 0.297 65 V C 0.646 176.707 176.094 -0.056 0.000 1.071 65 V CA -1.122 61.213 62.300 0.058 0.000 1.074 65 V CB 0.410 32.295 31.823 0.103 0.000 1.188 65 V HN 0.494 nan 8.190 nan 0.000 0.458 66 E N 0.184 120.351 120.200 -0.054 0.000 2.481 66 E HA 0.440 4.790 4.350 -0.000 0.000 0.263 66 E C 0.183 176.751 176.600 -0.054 0.000 0.992 66 E CA 0.983 57.347 56.400 -0.060 0.000 0.938 66 E CB 0.120 29.796 29.700 -0.040 0.000 0.933 66 E HN 1.266 nan 8.360 nan 0.000 0.453 67 G N 2.605 111.365 108.800 -0.065 0.000 2.324 67 G HA2 0.202 4.162 3.960 -0.000 0.000 0.293 67 G HA3 0.202 4.162 3.960 -0.000 0.000 0.293 67 G C -1.373 173.362 174.900 -0.274 0.000 1.297 67 G CA -0.955 44.001 45.100 -0.241 0.000 0.853 67 G HN 0.500 nan 8.290 nan 0.000 0.535 68 I N 0.725 121.064 120.570 -0.385 0.000 2.336 68 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 68 I C -0.844 175.074 176.117 -0.331 0.000 0.991 68 I CA -0.614 60.535 61.300 -0.252 0.000 1.227 68 I CB 1.239 39.154 38.000 -0.142 0.000 1.366 68 I HN 0.396 nan 8.210 nan 0.000 0.466 69 Y N 4.984 125.099 120.300 -0.309 0.000 2.509 69 Y HA 0.487 5.037 4.550 -0.000 0.000 0.341 69 Y C -0.033 175.722 175.900 -0.241 0.000 1.038 69 Y CA -0.824 57.095 58.100 -0.301 0.000 1.089 69 Y CB 1.929 39.971 38.460 -0.697 0.000 1.241 69 Y HN 0.372 nan 8.280 nan 0.000 0.468 70 K N 2.159 122.541 120.400 -0.031 0.000 2.463 70 K HA 0.636 4.956 4.320 -0.000 0.000 0.255 70 K C -2.057 174.561 176.600 0.030 0.000 0.942 70 K CA -0.552 55.618 56.287 -0.195 0.000 0.814 70 K CB 1.338 33.312 32.500 -0.876 0.000 1.122 70 K HN 0.540 nan 8.250 nan 0.000 0.425 71 V N 4.379 124.350 119.914 0.094 0.000 2.350 71 V HA 0.221 4.341 4.120 -0.000 0.000 0.276 71 V C -0.208 175.899 176.094 0.021 0.000 1.028 71 V CA -0.595 61.758 62.300 0.087 0.000 0.860 71 V CB 1.124 33.026 31.823 0.133 0.000 0.990 71 V HN 0.786 nan 8.190 nan 0.000 0.453 72 E N 5.799 126.010 120.200 0.018 0.000 2.113 72 E HA 0.491 4.841 4.350 -0.000 0.000 0.273 72 E C -1.152 175.424 176.600 -0.039 0.000 0.924 72 E CA -0.600 55.764 56.400 -0.059 0.000 0.764 72 E CB 1.205 30.845 29.700 -0.101 0.000 1.104 72 E HN 0.649 nan 8.360 nan 0.000 0.406 73 I N 4.037 124.565 120.570 -0.071 0.000 2.321 73 I HA 0.136 4.305 4.170 -0.000 0.000 0.291 73 I C -0.385 175.726 176.117 -0.009 0.000 0.998 73 I CA -0.768 60.490 61.300 -0.070 0.000 1.227 73 I CB 1.337 39.253 38.000 -0.141 0.000 1.368 73 I HN 0.414 nan 8.210 nan 0.000 0.466 74 D N 5.223 125.643 120.400 0.033 0.000 2.608 74 D HA 0.021 4.661 4.640 -0.000 0.000 0.224 74 D C 1.653 178.005 176.300 0.087 0.000 1.123 74 D CA 0.083 54.148 54.000 0.108 0.000 1.030 74 D CB 0.540 41.420 40.800 0.132 0.000 1.093 74 D HN 0.630 nan 8.370 nan 0.000 0.497 75 T N -1.670 112.934 114.554 0.084 0.000 2.821 75 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 75 T C 1.780 176.633 174.700 0.255 0.000 1.046 75 T CA 0.764 62.929 62.100 0.108 0.000 1.139 75 T CB 0.193 69.158 68.868 0.161 0.000 0.871 75 T HN 0.207 nan 8.240 nan 0.000 0.454 76 K N 1.089 121.632 120.400 0.237 0.000 2.026 76 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 76 K C 2.591 179.305 176.600 0.190 0.000 1.048 76 K CA 1.601 58.026 56.287 0.230 0.000 0.929 76 K CB -0.394 32.172 32.500 0.110 0.000 0.713 76 K HN 0.336 nan 8.250 nan 0.000 0.439 77 S N -0.040 115.744 115.700 0.140 0.000 2.382 77 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 77 S C 1.565 176.216 174.600 0.085 0.000 1.027 77 S CA 1.299 59.561 58.200 0.102 0.000 0.991 77 S CB -0.465 62.790 63.200 0.092 0.000 0.823 77 S HN 0.439 nan 8.310 nan 0.000 0.469 78 Y N 0.795 121.059 120.300 -0.060 0.000 2.114 78 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 78 Y C 1.891 177.693 175.900 -0.162 0.000 1.143 78 Y CA 1.323 59.308 58.100 -0.191 0.000 1.135 78 Y CB -0.648 37.582 38.460 -0.383 0.000 0.980 78 Y HN 0.268 nan 8.280 nan 0.000 0.499 79 W N 0.920 122.225 121.300 0.008 0.000 2.358 79 W HA -0.137 4.523 4.660 -0.000 0.000 0.303 79 W C 2.391 178.853 176.519 -0.096 0.000 1.208 79 W CA 1.332 58.631 57.345 -0.077 0.000 1.274 79 W CB -0.155 29.346 29.460 0.068 0.000 1.138 79 W HN -0.073 nan 8.180 nan 0.000 0.515 80 K N -0.042 120.458 120.400 0.167 0.000 2.148 80 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 80 K C 2.165 178.777 176.600 0.020 0.000 1.050 80 K CA 1.192 57.532 56.287 0.087 0.000 0.942 80 K CB -0.407 32.138 32.500 0.075 0.000 0.724 80 K HN 0.103 nan 8.250 nan 0.000 0.446 81 A N 0.965 123.763 122.820 -0.037 0.000 2.066 81 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 81 A C 1.762 179.291 177.584 -0.091 0.000 1.157 81 A CA 0.928 52.924 52.037 -0.067 0.000 0.670 81 A CB -0.278 18.666 19.000 -0.092 0.000 0.804 81 A HN 0.167 nan 8.150 nan 0.000 0.453 82 L N -1.073 120.078 121.223 -0.121 0.000 2.611 82 L HA 0.220 4.560 4.340 -0.000 0.000 0.229 82 L C 1.436 178.313 176.870 0.012 0.000 1.137 82 L CA 0.433 55.224 54.840 -0.082 0.000 0.901 82 L CB -0.211 41.772 42.059 -0.127 0.000 1.098 82 L HN 0.535 nan 8.230 nan 0.000 0.456 83 G N 1.333 110.147 108.800 0.024 0.000 2.182 83 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 83 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 83 G C -0.062 174.876 174.900 0.063 0.000 1.042 83 G CA -0.026 45.096 45.100 0.038 0.000 0.775 83 G HN 0.322 nan 8.290 nan 0.000 0.501 84 I N 0.126 120.758 120.570 0.102 0.000 2.569 84 I HA 0.482 4.652 4.170 -0.000 0.000 0.296 84 I C 0.214 176.388 176.117 0.095 0.000 1.028 84 I CA -0.859 60.503 61.300 0.104 0.000 1.082 84 I CB 2.244 40.340 38.000 0.161 0.000 1.264 84 I HN 0.097 nan 8.210 nan 0.000 0.429 85 S N 7.329 123.055 115.700 0.044 0.000 2.415 85 S HA 0.473 4.943 4.470 -0.000 0.000 0.313 85 S C -2.089 172.483 174.600 -0.047 0.000 1.067 85 S CA -1.196 57.018 58.200 0.023 0.000 1.099 85 S CB 0.182 63.398 63.200 0.027 0.000 0.991 85 S HN 0.387 nan 8.310 nan 0.000 0.491 86 P HA 0.333 nan 4.420 nan 0.000 0.287 86 P C 0.373 177.481 177.300 -0.319 0.000 1.296 86 P CA -0.715 62.236 63.100 -0.248 0.000 0.811 86 P CB 0.674 32.331 31.700 -0.072 0.000 1.211 87 F N -0.095 119.441 119.950 -0.691 0.000 2.220 87 F HA 0.089 4.616 4.527 0.000 0.000 0.290 87 F C 0.950 176.479 175.800 -0.452 0.000 1.080 87 F CA 0.817 58.374 58.000 -0.738 0.000 1.318 87 F CB -0.554 37.804 39.000 -1.070 0.000 1.063 87 F HN 0.266 nan 8.300 nan 0.000 0.498 88 H N 0.483 119.514 119.070 -0.065 0.000 2.511 88 H HA 0.167 4.722 4.556 -0.000 0.000 0.346 88 H C 1.206 176.448 175.328 -0.144 0.000 1.128 88 H CA -0.186 55.816 56.048 -0.078 0.000 1.342 88 H CB 0.800 30.669 29.762 0.179 0.000 1.470 88 H HN 0.036 nan 8.280 nan 0.000 0.546 89 E N 1.542 121.638 120.200 -0.174 0.000 2.072 89 E HA -0.064 4.285 4.350 -0.000 0.000 0.191 89 E C -0.066 176.348 176.600 -0.310 0.000 0.985 89 E CA 1.249 57.446 56.400 -0.338 0.000 0.801 89 E CB 0.092 29.413 29.700 -0.633 0.000 0.750 89 E HN 0.770 nan 8.360 nan 0.000 0.452 90 H N -2.916 116.190 119.070 0.060 0.000 2.883 90 H HA 0.661 5.217 4.556 -0.000 0.000 0.277 90 H C -1.279 173.952 175.328 -0.161 0.000 1.451 90 H CA -0.670 55.366 56.048 -0.020 0.000 1.157 90 H CB 0.734 30.476 29.762 -0.033 0.000 1.851 90 H HN 0.016 nan 8.280 nan 0.000 0.566 91 A N 0.425 123.132 122.820 -0.189 0.000 2.318 91 A HA 0.676 4.996 4.320 -0.000 0.000 0.324 91 A C -1.042 176.385 177.584 -0.262 0.000 1.170 91 A CA -0.726 50.878 52.037 -0.723 0.000 0.810 91 A CB 0.602 18.850 19.000 -1.253 0.000 1.198 91 A HN 0.580 nan 8.150 nan 0.000 0.484 92 E N 0.753 120.902 120.200 -0.086 0.000 2.199 92 E HA 0.575 4.925 4.350 -0.000 0.000 0.269 92 E C -1.153 175.495 176.600 0.080 0.000 0.899 92 E CA -0.593 55.812 56.400 0.007 0.000 0.772 92 E CB 2.142 31.861 29.700 0.031 0.000 1.155 92 E HN 0.253 nan 8.360 nan 0.000 0.408 93 V N 2.960 122.924 119.914 0.083 0.000 2.409 93 V HA 0.413 4.533 4.120 -0.000 0.000 0.290 93 V C -0.839 175.417 176.094 0.269 0.000 1.017 93 V CA -0.846 61.555 62.300 0.169 0.000 0.841 93 V CB 1.547 33.452 31.823 0.137 0.000 1.003 93 V HN 0.482 nan 8.190 nan 0.000 0.426 94 V N 6.676 126.753 119.914 0.272 0.000 2.409 94 V HA 0.739 4.858 4.120 -0.000 0.000 0.291 94 V C -0.579 175.742 176.094 0.379 0.000 1.020 94 V CA -0.533 61.920 62.300 0.255 0.000 0.848 94 V CB 1.231 33.151 31.823 0.162 0.000 0.990 94 V HN 0.814 nan 8.190 nan 0.000 0.430 95 F N 0.998 121.028 119.950 0.133 0.000 2.665 95 F HA 0.692 5.219 4.527 -0.000 0.000 0.308 95 F C -0.378 175.493 175.800 0.118 0.000 1.112 95 F CA -0.956 57.108 58.000 0.106 0.000 0.972 95 F CB 1.060 40.101 39.000 0.069 0.000 1.295 95 F HN 0.232 nan 8.300 nan 0.000 0.440 96 T N 2.446 117.086 114.554 0.145 0.000 2.851 96 T HA 0.660 5.010 4.350 -0.000 0.000 0.298 96 T C -0.078 174.698 174.700 0.126 0.000 0.977 96 T CA 0.252 62.386 62.100 0.056 0.000 1.126 96 T CB 0.762 69.674 68.868 0.073 0.000 0.916 96 T HN 0.932 nan 8.240 nan 0.000 0.529 97 A N 3.606 126.420 122.820 -0.010 0.000 2.365 97 A HA 0.683 5.003 4.320 -0.000 0.000 0.318 97 A C 0.573 178.108 177.584 -0.082 0.000 1.091 97 A CA -0.866 51.108 52.037 -0.105 0.000 0.763 97 A CB 0.569 19.208 19.000 -0.602 0.000 1.248 97 A HN 0.831 nan 8.150 nan 0.000 0.442 98 N N 0.674 119.419 118.700 0.074 0.000 2.782 98 N HA -0.220 4.520 4.740 -0.000 0.000 0.251 98 N C 0.669 176.190 175.510 0.018 0.000 1.101 98 N CA 1.491 54.555 53.050 0.022 0.000 0.764 98 N CB -1.611 36.787 38.487 -0.148 0.000 1.122 98 N HN 0.937 nan 8.380 nan 0.000 0.561 99 D N -2.283 118.145 120.400 0.046 0.000 2.264 99 D HA 0.017 4.657 4.640 -0.000 0.000 0.208 99 D C 1.100 177.417 176.300 0.028 0.000 0.966 99 D CA 0.917 54.934 54.000 0.029 0.000 0.864 99 D CB -0.122 40.703 40.800 0.040 0.000 0.933 99 D HN 0.374 nan 8.370 nan 0.000 0.499 100 S N -0.398 115.325 115.700 0.039 0.000 2.624 100 S HA 0.623 5.093 4.470 -0.000 0.000 0.246 100 S C 0.602 175.216 174.600 0.023 0.000 1.072 100 S CA -0.080 58.136 58.200 0.028 0.000 1.045 100 S CB 0.517 63.734 63.200 0.029 0.000 0.851 100 S HN 0.974 nan 8.310 nan 0.000 0.480 101 G N 2.863 111.676 108.800 0.022 0.000 2.555 101 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.686 101 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.686 101 G C -3.480 171.438 174.900 0.029 0.000 1.275 101 G CA -1.332 43.780 45.100 0.020 0.000 0.871 101 G HN 0.060 nan 8.290 nan 0.000 0.603 102 P HA 0.357 nan 4.420 nan 0.000 0.267 102 P C -0.364 176.965 177.300 0.048 0.000 1.205 102 P CA 0.184 63.317 63.100 0.055 0.000 0.765 102 P CB 0.754 32.492 31.700 0.064 0.000 0.828 103 R N 1.676 122.223 120.500 0.079 0.000 2.888 103 R HA 0.520 4.860 4.340 -0.000 0.000 0.266 103 R C -0.095 176.180 176.300 -0.043 0.000 1.020 103 R CA -1.037 55.006 56.100 -0.095 0.000 0.963 103 R CB 1.492 31.560 30.300 -0.386 0.000 1.197 103 R HN 0.249 nan 8.270 nan 0.000 0.481 104 R N 1.012 121.411 120.500 -0.168 0.000 2.294 104 R HA 0.469 4.809 4.340 -0.000 0.000 0.319 104 R C -0.892 175.283 176.300 -0.208 0.000 0.984 104 R CA -0.659 55.417 56.100 -0.041 0.000 0.861 104 R CB 0.382 30.674 30.300 -0.014 0.000 1.104 104 R HN 0.467 nan 8.270 nan 0.000 0.451 105 Y N -0.105 120.237 120.300 0.068 0.000 2.335 105 Y HA 0.454 5.004 4.550 -0.000 0.000 0.338 105 Y C 0.756 176.615 175.900 -0.067 0.000 0.977 105 Y CA -0.677 57.419 58.100 -0.007 0.000 1.114 105 Y CB 2.380 40.852 38.460 0.020 0.000 1.182 105 Y HN 0.530 nan 8.280 nan 0.000 0.463 106 T N 5.348 119.917 114.554 0.024 0.000 2.770 106 T HA 0.477 4.827 4.350 -0.000 0.000 0.283 106 T C -0.510 174.155 174.700 -0.058 0.000 0.988 106 T CA -0.504 61.577 62.100 -0.032 0.000 0.957 106 T CB 0.314 69.155 68.868 -0.045 0.000 0.930 106 T HN 0.250 nan 8.240 nan 0.000 0.443 107 I N 3.515 124.036 120.570 -0.081 0.000 2.328 107 I HA 0.547 4.717 4.170 -0.000 0.000 0.287 107 I C 0.409 176.480 176.117 -0.077 0.000 1.012 107 I CA -1.038 60.204 61.300 -0.095 0.000 1.195 107 I CB 0.463 38.400 38.000 -0.105 0.000 1.350 107 I HN 0.639 nan 8.210 nan 0.000 0.464 108 A N 5.573 128.359 122.820 -0.057 0.000 2.324 108 A HA 0.945 5.264 4.320 -0.000 0.000 0.330 108 A C -0.364 177.206 177.584 -0.024 0.000 1.165 108 A CA -0.468 51.541 52.037 -0.046 0.000 0.813 108 A CB 1.426 20.406 19.000 -0.034 0.000 1.197 108 A HN 0.815 nan 8.150 nan 0.000 0.484 109 A N 1.372 124.175 122.820 -0.030 0.000 2.486 109 A HA 0.683 5.003 4.320 -0.000 0.000 0.300 109 A C -1.469 176.117 177.584 0.004 0.000 1.048 109 A CA -0.408 51.631 52.037 0.003 0.000 0.696 109 A CB 1.308 20.287 19.000 -0.035 0.000 1.278 109 A HN 1.623 nan 8.150 nan 0.000 0.405 110 L N 2.644 123.906 121.223 0.064 0.000 2.333 110 L HA 0.741 5.081 4.340 -0.000 0.000 0.280 110 L C -1.350 175.613 176.870 0.155 0.000 1.004 110 L CA -0.334 54.553 54.840 0.078 0.000 0.820 110 L CB 1.194 43.300 42.059 0.079 0.000 1.247 110 L HN 0.622 nan 8.230 nan 0.000 0.416 111 L N 4.398 125.729 121.223 0.180 0.000 2.322 111 L HA 0.697 5.036 4.340 -0.000 0.000 0.281 111 L C -0.215 177.001 176.870 0.578 0.000 1.014 111 L CA -0.389 54.669 54.840 0.364 0.000 0.815 111 L CB 1.813 44.023 42.059 0.251 0.000 1.247 111 L HN 0.641 nan 8.230 nan 0.000 0.421 112 S N 2.009 118.032 115.700 0.538 0.000 2.632 112 S HA 0.457 4.927 4.470 -0.000 0.000 0.289 112 S C -2.063 172.530 174.600 -0.013 0.000 1.115 112 S CA -1.047 57.343 58.200 0.316 0.000 0.889 112 S CB 2.381 65.682 63.200 0.169 0.000 1.116 112 S HN 0.360 nan 8.310 nan 0.000 0.486 113 P HA -0.073 nan 4.420 nan 0.000 0.216 113 P C 0.085 177.268 177.300 -0.195 0.000 1.150 113 P CA 1.409 64.044 63.100 -0.774 0.000 0.843 113 P CB 0.045 31.413 31.700 -0.554 0.000 0.787 114 Y N -1.375 118.883 120.300 -0.069 0.000 2.584 114 Y HA 0.326 4.876 4.550 -0.000 0.000 0.254 114 Y C 0.719 176.721 175.900 0.171 0.000 1.177 114 Y CA -0.191 57.913 58.100 0.006 0.000 1.216 114 Y CB 0.263 38.632 38.460 -0.152 0.000 1.172 114 Y HN -0.100 nan 8.280 nan 0.000 0.529 115 S N -0.356 115.568 115.700 0.372 0.000 2.537 115 S HA 0.665 5.135 4.470 -0.000 0.000 0.271 115 S C -1.428 173.336 174.600 0.274 0.000 1.148 115 S CA -0.684 57.687 58.200 0.284 0.000 0.868 115 S CB 1.281 64.566 63.200 0.142 0.000 1.115 115 S HN 0.213 nan 8.310 nan 0.000 0.461 116 Y N -0.535 119.778 120.300 0.021 0.000 2.588 116 Y HA 0.870 5.420 4.550 0.000 0.000 0.343 116 Y C -0.754 175.147 175.900 0.000 0.000 1.065 116 Y CA -0.806 57.298 58.100 0.008 0.000 1.038 116 Y CB 1.408 39.838 38.460 -0.049 0.000 1.297 116 Y HN 0.882 nan 8.280 nan 0.000 0.467 117 S N 1.437 117.248 115.700 0.184 0.000 2.538 117 S HA 0.731 5.201 4.470 -0.000 0.000 0.288 117 S C -1.400 173.295 174.600 0.157 0.000 1.108 117 S CA -0.205 58.042 58.200 0.080 0.000 0.971 117 S CB 1.743 64.971 63.200 0.045 0.000 1.041 117 S HN 1.103 nan 8.310 nan 0.000 0.483 118 T N 1.993 116.619 114.554 0.121 0.000 2.909 118 T HA 0.714 5.064 4.350 -0.000 0.000 0.299 118 T C -0.994 173.733 174.700 0.045 0.000 1.073 118 T CA -0.250 61.911 62.100 0.102 0.000 0.999 118 T CB 1.906 70.867 68.868 0.156 0.000 1.098 118 T HN 0.692 nan 8.240 nan 0.000 0.477 119 T N 1.482 116.045 114.554 0.015 0.000 2.864 119 T HA 0.792 5.142 4.350 -0.000 0.000 0.299 119 T C -1.539 173.142 174.700 -0.033 0.000 1.166 119 T CA -0.275 61.822 62.100 -0.004 0.000 1.007 119 T CB 1.378 70.245 68.868 -0.003 0.000 1.219 119 T HN 0.999 nan 8.240 nan 0.000 0.506 120 A N 2.076 124.871 122.820 -0.043 0.000 2.355 120 A HA 0.775 5.095 4.320 -0.000 0.000 0.317 120 A C -1.024 176.532 177.584 -0.048 0.000 1.094 120 A CA -0.548 51.449 52.037 -0.068 0.000 0.764 120 A CB 1.387 20.325 19.000 -0.104 0.000 1.230 120 A HN 0.716 nan 8.150 nan 0.000 0.448 121 V N 2.699 122.581 119.914 -0.052 0.000 2.384 121 V HA 0.474 4.593 4.120 -0.000 0.000 0.287 121 V C -0.437 175.598 176.094 -0.097 0.000 1.020 121 V CA -0.479 61.786 62.300 -0.058 0.000 0.850 121 V CB 1.316 33.109 31.823 -0.048 0.000 0.987 121 V HN 0.620 nan 8.190 nan 0.000 0.436 122 V N 4.542 124.377 119.914 -0.131 0.000 2.409 122 V HA 0.655 4.775 4.120 -0.000 0.000 0.291 122 V C 0.251 176.224 176.094 -0.203 0.000 1.020 122 V CA -0.320 61.820 62.300 -0.267 0.000 0.848 122 V CB 1.945 33.603 31.823 -0.274 0.000 0.990 122 V HN 1.029 nan 8.190 nan 0.000 0.430 123 T N 1.015 115.441 114.554 -0.214 0.000 2.924 123 T HA 0.576 4.926 4.350 -0.000 0.000 0.291 123 T C -0.404 174.220 174.700 -0.126 0.000 1.045 123 T CA -0.778 61.244 62.100 -0.130 0.000 1.015 123 T CB 2.352 71.170 68.868 -0.083 0.000 1.103 123 T HN 0.435 nan 8.240 nan 0.000 0.496 124 N N 0.000 118.653 118.700 -0.078 0.000 1.763 124 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 124 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 124 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667