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 1j3e_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLGSAMRELL LSDEYAEQKR AVNRFMLLLS TLYSLDAQAF AEATESLHGR DATA SEQUENCE TRVYFAADEQ TLLKNGNQTK PKHVPGTPYW VITNTNTGRK CSMIEHIMQS DATA SEQUENCE MQFPAELIEK VCGTI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.275 177.300 -0.041 0.000 1.155 2 P CA 0.000 63.068 63.100 -0.053 0.000 0.800 2 P CB 0.000 31.659 31.700 -0.069 0.000 0.726 3 L N 1.220 122.398 121.223 -0.075 0.000 2.162 3 L HA 0.262 4.601 4.340 -0.001 0.000 0.205 3 L C 2.562 179.510 176.870 0.130 0.000 1.086 3 L CA 2.386 57.219 54.840 -0.011 0.000 0.778 3 L CB -1.420 40.557 42.059 -0.136 0.000 0.928 3 L HN 0.353 nan 8.230 nan 0.000 0.446 4 G N -0.800 108.044 108.800 0.073 0.000 2.469 4 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.220 4 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.220 4 G C 1.655 176.626 174.900 0.119 0.000 1.136 4 G CA 1.200 46.428 45.100 0.213 0.000 0.759 4 G HN 0.451 nan 8.290 nan 0.000 0.562 5 S N 1.442 117.173 115.700 0.052 0.000 2.348 5 S HA -0.039 4.431 4.470 -0.001 0.000 0.221 5 S C 2.808 177.420 174.600 0.020 0.000 1.033 5 S CA 1.312 59.526 58.200 0.024 0.000 1.010 5 S CB -0.621 62.582 63.200 0.005 0.000 0.891 5 S HN 0.613 nan 8.310 nan 0.000 0.442 6 A N 2.274 125.110 122.820 0.026 0.000 1.883 6 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 6 A C 2.196 179.774 177.584 -0.010 0.000 1.186 6 A CA 1.684 53.726 52.037 0.008 0.000 0.624 6 A CB -0.634 18.374 19.000 0.013 0.000 0.822 6 A HN 0.339 nan 8.150 nan 0.000 0.444 7 M N -0.567 119.043 119.600 0.017 0.000 2.059 7 M HA -0.124 4.355 4.480 -0.001 0.000 0.259 7 M C 2.203 178.452 176.300 -0.085 0.000 1.072 7 M CA 1.689 56.955 55.300 -0.056 0.000 1.117 7 M CB -1.391 31.178 32.600 -0.053 0.000 1.320 7 M HN 0.417 nan 8.290 nan 0.000 0.408 8 R N 0.008 120.489 120.500 -0.032 0.000 2.117 8 R HA -0.187 4.152 4.340 -0.001 0.000 0.243 8 R C 2.087 178.360 176.300 -0.045 0.000 1.143 8 R CA 1.538 57.617 56.100 -0.035 0.000 0.968 8 R CB -0.392 29.907 30.300 -0.002 0.000 0.863 8 R HN 0.558 nan 8.270 nan 0.000 0.444 9 E N 0.323 120.500 120.200 -0.037 0.000 2.150 9 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 9 E C 1.860 178.427 176.600 -0.055 0.000 0.985 9 E CA 0.625 57.006 56.400 -0.032 0.000 0.814 9 E CB -0.012 29.675 29.700 -0.021 0.000 0.752 9 E HN 0.105 nan 8.360 nan 0.000 0.466 10 L N 1.058 122.218 121.223 -0.104 0.000 1.994 10 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 10 L C 2.001 178.723 176.870 -0.246 0.000 1.071 10 L CA 1.641 56.377 54.840 -0.172 0.000 0.745 10 L CB -0.517 41.386 42.059 -0.259 0.000 0.892 10 L HN 0.128 nan 8.230 nan 0.000 0.431 11 L N -1.069 119.963 121.223 -0.318 0.000 2.129 11 L HA -0.262 4.077 4.340 -0.001 0.000 0.212 11 L C 2.452 179.357 176.870 0.057 0.000 1.087 11 L CA 1.352 56.050 54.840 -0.236 0.000 0.757 11 L CB -0.693 41.283 42.059 -0.137 0.000 0.896 11 L HN 0.355 nan 8.230 nan 0.000 0.434 12 L N -0.706 120.527 121.223 0.017 0.000 2.341 12 L HA 0.017 4.356 4.340 -0.001 0.000 0.214 12 L C 1.740 178.650 176.870 0.065 0.000 1.115 12 L CA -0.167 54.702 54.840 0.049 0.000 0.820 12 L CB -0.321 41.750 42.059 0.021 0.000 0.944 12 L HN 0.280 nan 8.230 nan 0.000 0.452 13 S N -0.118 115.618 115.700 0.061 0.000 2.549 13 S HA -0.138 4.331 4.470 -0.001 0.000 0.278 13 S C 0.846 175.500 174.600 0.091 0.000 1.344 13 S CA -0.042 58.198 58.200 0.068 0.000 1.025 13 S CB 0.686 63.926 63.200 0.067 0.000 0.851 13 S HN 0.150 nan 8.310 nan 0.000 0.530 14 D N 1.160 121.596 120.400 0.061 0.000 2.103 14 D HA -0.062 4.577 4.640 -0.001 0.000 0.199 14 D C 2.162 178.492 176.300 0.050 0.000 0.978 14 D CA 1.873 55.901 54.000 0.047 0.000 0.829 14 D CB -0.403 40.414 40.800 0.028 0.000 0.981 14 D HN 0.953 nan 8.370 nan 0.000 0.464 15 E N -0.511 119.723 120.200 0.057 0.000 2.204 15 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 15 E C 1.983 178.626 176.600 0.071 0.000 0.989 15 E CA 0.689 57.119 56.400 0.049 0.000 0.824 15 E CB -0.532 29.195 29.700 0.045 0.000 0.756 15 E HN 0.336 nan 8.360 nan 0.000 0.477 16 Y N 1.911 122.207 120.300 -0.006 0.000 2.114 16 Y HA -0.104 4.446 4.550 -0.001 0.000 0.284 16 Y C 2.536 178.435 175.900 -0.002 0.000 1.143 16 Y CA 1.598 59.695 58.100 -0.005 0.000 1.135 16 Y CB -0.699 37.757 38.460 -0.007 0.000 0.980 16 Y HN 0.138 nan 8.280 nan 0.000 0.499 17 A N -0.290 122.526 122.820 -0.007 0.000 2.125 17 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 17 A C 2.136 179.658 177.584 -0.103 0.000 1.156 17 A CA 1.643 53.629 52.037 -0.084 0.000 0.671 17 A CB -0.807 18.200 19.000 0.012 0.000 0.794 17 A HN 0.676 nan 8.150 nan 0.000 0.459 18 E N -0.332 119.825 120.200 -0.072 0.000 2.216 18 E HA -0.075 4.274 4.350 -0.001 0.000 0.192 18 E C 0.118 176.668 176.600 -0.083 0.000 0.988 18 E CA -0.024 56.343 56.400 -0.056 0.000 0.834 18 E CB 0.023 29.710 29.700 -0.021 0.000 0.772 18 E HN 0.518 nan 8.360 nan 0.000 0.479 19 Q N 0.717 120.436 119.800 -0.135 0.000 2.337 19 Q HA 0.004 4.344 4.340 -0.001 0.000 0.270 19 Q C 0.168 176.087 176.000 -0.135 0.000 1.002 19 Q CA 0.466 56.191 55.803 -0.130 0.000 0.888 19 Q CB 1.361 29.993 28.738 -0.176 0.000 1.222 19 Q HN -0.054 nan 8.270 nan 0.000 0.400 20 K N 1.170 121.519 120.400 -0.085 0.000 2.353 20 K HA 0.172 4.491 4.320 -0.001 0.000 0.195 20 K C 0.051 176.613 176.600 -0.064 0.000 1.031 20 K CA 0.389 56.633 56.287 -0.072 0.000 1.079 20 K CB 0.734 33.205 32.500 -0.048 0.000 0.857 20 K HN 0.361 nan 8.250 nan 0.000 0.535 21 R N -1.376 119.088 120.500 -0.060 0.000 2.795 21 R HA 0.449 4.788 4.340 -0.001 0.000 0.275 21 R C 0.508 176.788 176.300 -0.035 0.000 0.981 21 R CA -0.177 55.897 56.100 -0.043 0.000 0.917 21 R CB 1.472 31.755 30.300 -0.029 0.000 1.202 21 R HN -0.033 nan 8.270 nan 0.000 0.469 22 A N 1.686 124.488 122.820 -0.028 0.000 1.915 22 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 22 A C 1.943 179.553 177.584 0.043 0.000 1.198 22 A CA 2.557 54.589 52.037 -0.008 0.000 0.647 22 A CB -0.919 18.057 19.000 -0.040 0.000 0.825 22 A HN 0.522 nan 8.150 nan 0.000 0.456 23 V N 0.283 120.210 119.914 0.022 0.000 2.231 23 V HA -0.357 3.763 4.120 -0.001 0.000 0.248 23 V C 2.153 178.339 176.094 0.153 0.000 1.054 23 V CA 2.165 64.517 62.300 0.088 0.000 1.015 23 V CB -1.488 30.359 31.823 0.040 0.000 0.638 23 V HN 0.591 nan 8.190 nan 0.000 0.444 24 N N 0.900 119.640 118.700 0.067 0.000 2.061 24 N HA -0.218 4.521 4.740 -0.001 0.000 0.193 24 N C 2.006 177.559 175.510 0.071 0.000 1.030 24 N CA 2.239 55.316 53.050 0.045 0.000 0.856 24 N CB -0.451 38.033 38.487 -0.005 0.000 1.023 24 N HN 0.560 nan 8.380 nan 0.000 0.424 25 R N -0.045 120.487 120.500 0.054 0.000 2.096 25 R HA -0.089 4.250 4.340 -0.001 0.000 0.235 25 R C 2.160 178.618 176.300 0.263 0.000 1.127 25 R CA 0.861 57.035 56.100 0.122 0.000 0.968 25 R CB -0.521 29.775 30.300 -0.008 0.000 0.861 25 R HN 0.204 nan 8.270 nan 0.000 0.440 26 F N 1.586 121.577 119.950 0.069 0.000 2.095 26 F HA -0.231 4.295 4.527 -0.000 0.000 0.298 26 F C 2.224 178.063 175.800 0.065 0.000 1.104 26 F CA 1.505 59.542 58.000 0.061 0.000 1.232 26 F CB -0.098 38.912 39.000 0.018 0.000 0.987 26 F HN -0.125 nan 8.300 nan 0.000 0.475 27 M N -0.491 119.133 119.600 0.039 0.000 2.086 27 M HA -0.188 4.291 4.480 -0.001 0.000 0.261 27 M C 2.313 178.555 176.300 -0.096 0.000 1.067 27 M CA 1.355 56.604 55.300 -0.085 0.000 1.116 27 M CB -1.612 30.982 32.600 -0.009 0.000 1.348 27 M HN 0.270 nan 8.290 nan 0.000 0.407 28 L N 0.488 121.713 121.223 0.003 0.000 2.012 28 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 28 L C 2.409 179.261 176.870 -0.029 0.000 1.073 28 L CA 1.656 56.512 54.840 0.026 0.000 0.748 28 L CB -0.971 41.187 42.059 0.165 0.000 0.891 28 L HN 0.238 nan 8.230 nan 0.000 0.431 29 L N -1.683 119.522 121.223 -0.029 0.000 2.012 29 L HA -0.289 4.050 4.340 -0.001 0.000 0.210 29 L C 2.456 179.252 176.870 -0.124 0.000 1.073 29 L CA 1.385 56.164 54.840 -0.101 0.000 0.748 29 L CB -0.697 41.311 42.059 -0.084 0.000 0.891 29 L HN 0.269 nan 8.230 nan 0.000 0.431 30 L N -0.971 120.148 121.223 -0.174 0.000 1.955 30 L HA -0.237 4.103 4.340 -0.001 0.000 0.213 30 L C 2.783 179.521 176.870 -0.219 0.000 1.072 30 L CA 1.471 56.231 54.840 -0.134 0.000 0.755 30 L CB -0.778 41.177 42.059 -0.172 0.000 0.888 30 L HN 0.175 nan 8.230 nan 0.000 0.432 31 S N -0.671 114.913 115.700 -0.193 0.000 2.389 31 S HA -0.249 4.220 4.470 -0.001 0.000 0.231 31 S C 1.969 176.493 174.600 -0.126 0.000 1.052 31 S CA 2.132 60.233 58.200 -0.166 0.000 1.053 31 S CB -0.468 62.665 63.200 -0.113 0.000 0.886 31 S HN 0.484 nan 8.310 nan 0.000 0.456 32 T N 2.253 116.740 114.554 -0.112 0.000 2.812 32 T HA 0.097 4.446 4.350 -0.001 0.000 0.264 32 T C 1.754 176.396 174.700 -0.096 0.000 1.042 32 T CA 0.844 62.889 62.100 -0.092 0.000 1.140 32 T CB -0.338 68.478 68.868 -0.088 0.000 0.870 32 T HN 0.248 nan 8.240 nan 0.000 0.445 33 L N -0.149 121.016 121.223 -0.097 0.000 2.191 33 L HA -0.083 4.256 4.340 -0.001 0.000 0.212 33 L C 2.328 179.134 176.870 -0.107 0.000 1.103 33 L CA 1.219 56.053 54.840 -0.009 0.000 0.769 33 L CB -0.463 41.674 42.059 0.130 0.000 0.908 33 L HN 0.292 nan 8.230 nan 0.000 0.438 34 Y N 0.801 120.742 120.300 -0.599 0.000 2.153 34 Y HA -0.249 4.300 4.550 -0.001 0.000 0.289 34 Y C 2.910 178.635 175.900 -0.291 0.000 1.127 34 Y CA 1.407 59.045 58.100 -0.770 0.000 1.131 34 Y CB -0.478 37.369 38.460 -1.021 0.000 0.995 34 Y HN 0.219 nan 8.280 nan 0.000 0.505 35 S N 0.127 115.615 115.700 -0.355 0.000 2.442 35 S HA -0.183 4.287 4.470 -0.001 0.000 0.236 35 S C 1.982 176.440 174.600 -0.237 0.000 1.007 35 S CA 1.407 59.416 58.200 -0.318 0.000 0.965 35 S CB -0.969 62.150 63.200 -0.134 0.000 0.773 35 S HN 0.532 nan 8.310 nan 0.000 0.504 36 L N 0.694 121.817 121.223 -0.168 0.000 2.023 36 L HA 0.099 4.438 4.340 -0.001 0.000 0.205 36 L C 0.931 177.742 176.870 -0.099 0.000 1.073 36 L CA 1.442 56.231 54.840 -0.086 0.000 0.745 36 L CB -0.167 41.895 42.059 0.005 0.000 0.900 36 L HN 0.362 nan 8.230 nan 0.000 0.435 37 D N -1.255 119.080 120.400 -0.107 0.000 2.978 37 D HA 0.213 4.853 4.640 -0.001 0.000 0.268 37 D C 0.823 177.071 176.300 -0.087 0.000 1.252 37 D CA 0.224 54.175 54.000 -0.080 0.000 0.771 37 D CB 0.895 41.687 40.800 -0.012 0.000 1.361 37 D HN 0.083 nan 8.370 nan 0.000 0.558 38 A N 1.541 124.176 122.820 -0.308 0.000 2.067 38 A HA -0.284 4.035 4.320 -0.001 0.000 0.224 38 A C 1.911 179.549 177.584 0.091 0.000 1.172 38 A CA 1.644 53.449 52.037 -0.387 0.000 0.662 38 A CB -0.251 18.366 19.000 -0.639 0.000 0.814 38 A HN 0.493 nan 8.150 nan 0.000 0.468 39 Q N -0.473 119.355 119.800 0.045 0.000 1.946 39 Q HA -0.057 4.282 4.340 -0.001 0.000 0.199 39 Q C 2.426 178.496 176.000 0.117 0.000 0.979 39 Q CA 1.994 57.851 55.803 0.091 0.000 0.834 39 Q CB -0.866 27.895 28.738 0.038 0.000 0.899 39 Q HN 0.543 nan 8.270 nan 0.000 0.431 40 A N 0.477 123.345 122.820 0.080 0.000 1.948 40 A HA -0.222 4.098 4.320 -0.001 0.000 0.220 40 A C 2.082 179.720 177.584 0.089 0.000 1.177 40 A CA 1.687 53.763 52.037 0.066 0.000 0.636 40 A CB -1.137 17.890 19.000 0.046 0.000 0.815 40 A HN 0.505 nan 8.150 nan 0.000 0.449 41 F N 0.838 120.787 119.950 -0.000 0.000 2.095 41 F HA -0.156 4.370 4.527 -0.001 0.000 0.298 41 F C 2.592 178.349 175.800 -0.072 0.000 1.104 41 F CA 1.406 59.384 58.000 -0.037 0.000 1.232 41 F CB -0.549 38.477 39.000 0.043 0.000 0.987 41 F HN 0.274 nan 8.300 nan 0.000 0.475 42 A N -0.212 122.737 122.820 0.215 0.000 1.892 42 A HA -0.310 4.010 4.320 -0.001 0.000 0.218 42 A C 2.231 179.828 177.584 0.021 0.000 1.188 42 A CA 2.083 54.226 52.037 0.177 0.000 0.631 42 A CB -1.195 17.988 19.000 0.304 0.000 0.822 42 A HN 0.588 nan 8.150 nan 0.000 0.447 43 E N -0.392 119.820 120.200 0.021 0.000 2.051 43 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 43 E C 2.161 178.728 176.600 -0.055 0.000 0.991 43 E CA 1.068 57.468 56.400 -0.000 0.000 0.799 43 E CB -0.280 29.424 29.700 0.007 0.000 0.748 43 E HN 0.543 nan 8.360 nan 0.000 0.449 44 A N 0.039 122.778 122.820 -0.134 0.000 1.978 44 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 44 A C 2.365 179.847 177.584 -0.169 0.000 1.170 44 A CA 2.012 53.936 52.037 -0.189 0.000 0.636 44 A CB -0.904 17.932 19.000 -0.273 0.000 0.810 44 A HN 0.343 nan 8.150 nan 0.000 0.448 45 T N -0.502 113.844 114.554 -0.347 0.000 2.770 45 T HA -0.093 4.257 4.350 -0.001 0.000 0.263 45 T C 1.691 176.366 174.700 -0.043 0.000 1.039 45 T CA 1.524 63.391 62.100 -0.390 0.000 1.142 45 T CB -0.266 68.168 68.868 -0.722 0.000 0.868 45 T HN 0.668 nan 8.240 nan 0.000 0.435 46 E N 1.091 121.304 120.200 0.023 0.000 2.331 46 E HA -0.082 4.267 4.350 -0.001 0.000 0.199 46 E C 1.847 178.524 176.600 0.128 0.000 1.008 46 E CA 1.278 57.739 56.400 0.102 0.000 0.843 46 E CB -0.023 29.732 29.700 0.092 0.000 0.761 46 E HN 0.536 nan 8.360 nan 0.000 0.507 47 S N 0.027 115.800 115.700 0.121 0.000 2.557 47 S HA 0.157 4.627 4.470 -0.001 0.000 0.223 47 S C 0.169 174.756 174.600 -0.022 0.000 0.969 47 S CA -0.522 57.755 58.200 0.128 0.000 0.927 47 S CB 0.244 63.548 63.200 0.173 0.000 0.806 47 S HN 0.024 nan 8.310 nan 0.000 0.489 48 L N 3.235 124.442 121.223 -0.027 0.000 2.294 48 L HA 0.698 5.037 4.340 -0.001 0.000 0.283 48 L C -0.870 175.924 176.870 -0.126 0.000 1.015 48 L CA -0.438 54.255 54.840 -0.245 0.000 0.831 48 L CB 0.483 42.567 42.059 0.041 0.000 1.217 48 L HN 0.526 nan 8.230 nan 0.000 0.420 49 H N 1.952 120.829 119.070 -0.321 0.000 2.981 49 H HA 0.841 5.397 4.556 -0.001 0.000 0.327 49 H C -0.230 174.485 175.328 -1.023 0.000 1.342 49 H CA -0.588 55.029 56.048 -0.718 0.000 1.123 49 H CB 0.498 30.054 29.762 -0.343 0.000 1.851 49 H HN 0.589 nan 8.280 nan 0.000 0.531 50 G N -0.476 107.688 108.800 -1.060 0.000 2.510 50 G HA2 0.214 4.173 3.960 -0.001 0.000 0.280 50 G HA3 0.214 4.173 3.960 -0.001 0.000 0.280 50 G C 0.373 175.236 174.900 -0.062 0.000 1.386 50 G CA -0.840 43.980 45.100 -0.467 0.000 1.047 50 G HN 0.714 nan 8.290 nan 0.000 0.527 51 R N -1.494 119.002 120.500 -0.006 0.000 2.193 51 R HA 0.005 4.345 4.340 -0.001 0.000 0.213 51 R C 1.876 178.163 176.300 -0.021 0.000 1.055 51 R CA 1.820 57.926 56.100 0.010 0.000 0.995 51 R CB 0.076 30.386 30.300 0.018 0.000 0.893 51 R HN 0.648 nan 8.270 nan 0.000 0.459 52 T N -4.318 110.220 114.554 -0.028 0.000 3.151 52 T HA 0.241 4.590 4.350 -0.001 0.000 0.257 52 T C 0.528 175.208 174.700 -0.034 0.000 0.872 52 T CA -0.541 61.538 62.100 -0.035 0.000 0.873 52 T CB 0.288 69.149 68.868 -0.011 0.000 1.272 52 T HN -0.026 nan 8.240 nan 0.000 0.543 53 R N 1.056 121.549 120.500 -0.011 0.000 2.500 53 R HA 0.688 5.027 4.340 -0.001 0.000 0.275 53 R C -0.879 175.390 176.300 -0.052 0.000 1.051 53 R CA -0.494 55.626 56.100 0.034 0.000 1.088 53 R CB 1.590 32.000 30.300 0.182 0.000 1.063 53 R HN 0.121 nan 8.270 nan 0.000 0.511 54 V N 3.597 123.530 119.914 0.033 0.000 2.472 54 V HA 0.102 4.221 4.120 -0.001 0.000 0.290 54 V C 0.093 176.322 176.094 0.226 0.000 1.037 54 V CA -0.301 62.024 62.300 0.041 0.000 0.908 54 V CB 1.205 33.069 31.823 0.069 0.000 0.985 54 V HN 0.717 nan 8.190 nan 0.000 0.454 55 Y N 2.861 123.206 120.300 0.074 0.000 2.230 55 Y HA 0.343 4.892 4.550 -0.001 0.000 0.294 55 Y C 0.669 176.463 175.900 -0.178 0.000 1.120 55 Y CA -0.002 58.043 58.100 -0.092 0.000 1.129 55 Y CB -0.129 38.243 38.460 -0.145 0.000 1.040 55 Y HN 0.439 nan 8.280 nan 0.000 0.519 56 F N -0.805 119.343 119.950 0.330 0.000 2.546 56 F HA 0.711 5.238 4.527 -0.000 0.000 0.320 56 F C -0.067 175.928 175.800 0.326 0.000 1.076 56 F CA -1.189 57.002 58.000 0.319 0.000 0.928 56 F CB 1.866 41.016 39.000 0.251 0.000 1.189 56 F HN -0.179 nan 8.300 nan 0.000 0.465 57 A N 0.628 123.797 122.820 0.582 0.000 2.594 57 A HA 0.681 5.000 4.320 -0.001 0.000 0.296 57 A C 0.019 177.810 177.584 0.345 0.000 1.061 57 A CA -0.165 52.101 52.037 0.382 0.000 0.689 57 A CB 0.852 19.989 19.000 0.229 0.000 1.280 57 A HN 0.990 nan 8.150 nan 0.000 0.406 58 A N 0.249 123.163 122.820 0.157 0.000 2.015 58 A HA 0.190 4.509 4.320 -0.001 0.000 0.219 58 A C 0.510 178.170 177.584 0.128 0.000 1.163 58 A CA 1.637 53.717 52.037 0.072 0.000 0.646 58 A CB -0.203 18.773 19.000 -0.040 0.000 0.806 58 A HN 0.723 nan 8.150 nan 0.000 0.448 59 D N -2.081 118.325 120.400 0.010 0.000 2.340 59 D HA 0.252 4.892 4.640 -0.001 0.000 0.240 59 D C 0.690 176.736 176.300 -0.424 0.000 1.001 59 D CA -0.423 53.457 54.000 -0.200 0.000 0.888 59 D CB 1.520 42.235 40.800 -0.141 0.000 1.310 59 D HN 0.324 nan 8.370 nan 0.000 0.474 60 E N 0.947 120.614 120.200 -0.888 0.000 2.028 60 E HA -0.194 4.156 4.350 -0.001 0.000 0.191 60 E C 1.213 177.579 176.600 -0.389 0.000 0.988 60 E CA 1.167 57.013 56.400 -0.923 0.000 0.799 60 E CB 0.240 29.084 29.700 -1.427 0.000 0.755 60 E HN 0.389 nan 8.360 nan 0.000 0.447 61 Q N -0.130 119.487 119.800 -0.304 0.000 2.197 61 Q HA -0.167 4.172 4.340 -0.001 0.000 0.207 61 Q C 2.137 178.074 176.000 -0.105 0.000 0.984 61 Q CA 1.947 57.651 55.803 -0.166 0.000 0.869 61 Q CB -0.234 28.426 28.738 -0.130 0.000 0.906 61 Q HN 0.273 nan 8.270 nan 0.000 0.426 62 T N 1.134 115.628 114.554 -0.099 0.000 2.833 62 T HA -0.080 4.270 4.350 -0.001 0.000 0.269 62 T C 1.745 176.441 174.700 -0.006 0.000 1.054 62 T CA 0.831 62.909 62.100 -0.037 0.000 1.135 62 T CB -0.045 68.817 68.868 -0.009 0.000 0.869 62 T HN 0.214 nan 8.240 nan 0.000 0.466 63 L N 0.199 121.417 121.223 -0.007 0.000 2.095 63 L HA 0.127 4.466 4.340 -0.001 0.000 0.204 63 L C 2.339 179.218 176.870 0.015 0.000 1.080 63 L CA 0.810 55.675 54.840 0.041 0.000 0.759 63 L CB -0.491 41.620 42.059 0.086 0.000 0.914 63 L HN 0.230 nan 8.230 nan 0.000 0.439 64 L N 0.233 121.442 121.223 -0.024 0.000 2.265 64 L HA -0.214 4.125 4.340 -0.001 0.000 0.215 64 L C 2.510 179.369 176.870 -0.018 0.000 1.117 64 L CA 1.207 56.032 54.840 -0.024 0.000 0.782 64 L CB -0.446 41.581 42.059 -0.053 0.000 0.914 64 L HN 0.313 nan 8.230 nan 0.000 0.441 65 K N 0.448 120.836 120.400 -0.020 0.000 2.323 65 K HA -0.020 4.299 4.320 -0.001 0.000 0.197 65 K C 0.732 177.327 176.600 -0.009 0.000 1.043 65 K CA 0.563 56.840 56.287 -0.017 0.000 0.997 65 K CB 0.282 32.767 32.500 -0.024 0.000 0.807 65 K HN 0.268 nan 8.250 nan 0.000 0.497 66 N N 0.106 118.806 118.700 0.001 0.000 2.273 66 N HA 0.185 4.924 4.740 -0.001 0.000 0.231 66 N C -0.666 174.852 175.510 0.012 0.000 1.134 66 N CA -0.130 52.921 53.050 0.002 0.000 0.856 66 N CB 1.749 40.236 38.487 -0.001 0.000 1.068 66 N HN 0.225 nan 8.380 nan 0.000 0.510 67 G N -0.487 108.323 108.800 0.016 0.000 2.466 67 G HA2 0.276 4.235 3.960 -0.001 0.000 0.291 67 G HA3 0.276 4.235 3.960 -0.001 0.000 0.291 67 G C -1.825 173.086 174.900 0.017 0.000 1.460 67 G CA -0.895 44.219 45.100 0.023 0.000 0.791 67 G HN 0.068 nan 8.290 nan 0.000 0.505 68 N N 1.029 119.739 118.700 0.016 0.000 2.399 68 N HA 0.486 5.225 4.740 -0.001 0.000 0.295 68 N C 0.072 175.589 175.510 0.012 0.000 1.048 68 N CA -0.553 52.504 53.050 0.011 0.000 0.886 68 N CB 1.523 40.014 38.487 0.007 0.000 1.185 68 N HN 0.465 nan 8.380 nan 0.000 0.487 69 Q N -1.032 118.775 119.800 0.011 0.000 2.435 69 Q HA -0.180 4.159 4.340 -0.001 0.000 0.286 69 Q C -0.575 175.433 176.000 0.013 0.000 1.229 69 Q CA 0.815 56.624 55.803 0.011 0.000 0.884 69 Q CB -2.423 26.318 28.738 0.005 0.000 1.245 69 Q HN 0.892 nan 8.270 nan 0.000 0.488 70 T N -1.987 112.580 114.554 0.022 0.000 2.907 70 T HA 0.391 4.741 4.350 -0.001 0.000 0.298 70 T C 0.455 175.176 174.700 0.036 0.000 1.017 70 T CA -0.620 61.496 62.100 0.026 0.000 1.118 70 T CB 1.301 70.197 68.868 0.047 0.000 0.948 70 T HN -0.067 nan 8.240 nan 0.000 0.531 71 K N 3.840 124.258 120.400 0.031 0.000 2.291 71 K HA 0.315 4.634 4.320 -0.001 0.000 0.242 71 K C -2.694 173.974 176.600 0.113 0.000 1.098 71 K CA -2.448 53.873 56.287 0.058 0.000 1.036 71 K CB 0.698 33.216 32.500 0.031 0.000 1.655 71 K HN 0.499 nan 8.250 nan 0.000 0.432 72 P HA 0.055 nan 4.420 nan 0.000 0.263 72 P C -0.458 177.103 177.300 0.436 0.000 1.195 72 P CA 0.176 63.474 63.100 0.331 0.000 0.762 72 P CB 0.505 32.389 31.700 0.307 0.000 0.799 73 K N 1.952 122.563 120.400 0.352 0.000 2.426 73 K HA 0.376 4.696 4.320 -0.001 0.000 0.251 73 K C -0.960 175.511 176.600 -0.216 0.000 0.941 73 K CA -0.881 55.468 56.287 0.104 0.000 0.808 73 K CB 0.941 33.477 32.500 0.059 0.000 1.265 73 K HN 0.414 nan 8.250 nan 0.000 0.432 74 H N 2.083 120.635 119.070 -0.864 0.000 2.668 74 H HA 0.243 4.798 4.556 -0.001 0.000 0.303 74 H C -0.912 174.108 175.328 -0.513 0.000 1.074 74 H CA -0.276 55.032 56.048 -1.233 0.000 1.406 74 H CB 0.563 29.463 29.762 -1.436 0.000 1.442 74 H HN 0.204 nan 8.280 nan 0.000 0.482 75 V N 9.251 128.654 119.914 -0.853 0.000 2.403 75 V HA 0.106 4.225 4.120 -0.001 0.000 0.265 75 V C -1.922 173.712 176.094 -0.766 0.000 1.034 75 V CA -1.325 60.636 62.300 -0.565 0.000 1.036 75 V CB 0.062 31.707 31.823 -0.297 0.000 1.032 75 V HN 0.862 nan 8.190 nan 0.000 0.478 76 P HA 0.135 nan 4.420 nan 0.000 0.264 76 P C 1.072 178.257 177.300 -0.192 0.000 1.183 76 P CA 1.513 64.454 63.100 -0.265 0.000 0.763 76 P CB 0.567 32.190 31.700 -0.128 0.000 0.807 77 G N 1.451 110.200 108.800 -0.085 0.000 2.205 77 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.261 77 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.261 77 G C 0.374 175.270 174.900 -0.007 0.000 0.980 77 G CA 0.596 45.690 45.100 -0.011 0.000 0.632 77 G HN 0.838 nan 8.290 nan 0.000 0.533 78 T N -2.751 111.693 114.554 -0.182 0.000 2.927 78 T HA 0.795 5.144 4.350 -0.001 0.000 0.286 78 T C -2.245 172.376 174.700 -0.130 0.000 1.040 78 T CA -0.893 60.990 62.100 -0.362 0.000 1.010 78 T CB 3.186 71.691 68.868 -0.606 0.000 1.177 78 T HN 0.029 nan 8.240 nan 0.000 0.546 79 P HA 0.290 nan 4.420 nan 0.000 0.269 79 P C -1.098 176.161 177.300 -0.068 0.000 1.478 79 P CA -0.269 62.803 63.100 -0.046 0.000 1.045 79 P CB -0.262 31.348 31.700 -0.149 0.000 1.512 80 Y N -0.849 119.466 120.300 0.026 0.000 2.487 80 Y HA 0.505 5.055 4.550 -0.001 0.000 0.337 80 Y C 0.093 176.111 175.900 0.196 0.000 1.076 80 Y CA -0.503 57.708 58.100 0.185 0.000 1.115 80 Y CB 1.104 39.663 38.460 0.164 0.000 1.235 80 Y HN -0.129 nan 8.280 nan 0.000 0.468 81 W N 1.054 122.594 121.300 0.401 0.000 2.761 81 W HA 0.759 5.418 4.660 -0.001 0.000 0.340 81 W C -1.445 175.249 176.519 0.291 0.000 1.072 81 W CA -0.720 56.802 57.345 0.295 0.000 1.215 81 W CB 1.710 31.309 29.460 0.230 0.000 1.420 81 W HN 0.129 nan 8.180 nan 0.000 0.519 82 V N 4.099 124.227 119.914 0.356 0.000 2.962 82 V HA 0.471 4.591 4.120 -0.001 0.000 0.313 82 V C 0.155 176.308 176.094 0.098 0.000 1.099 82 V CA -1.480 60.872 62.300 0.087 0.000 0.971 82 V CB 1.607 33.425 31.823 -0.010 0.000 1.028 82 V HN 0.486 nan 8.190 nan 0.000 0.430 83 I N -0.024 120.530 120.570 -0.027 0.000 2.720 83 I HA 0.503 4.672 4.170 -0.001 0.000 0.287 83 I C 0.569 176.648 176.117 -0.063 0.000 1.090 83 I CA 0.318 61.613 61.300 -0.008 0.000 1.384 83 I CB 1.186 39.165 38.000 -0.035 0.000 1.420 83 I HN 0.581 nan 8.210 nan 0.000 0.575 84 T N 1.534 116.062 114.554 -0.044 0.000 2.958 84 T HA 0.083 4.433 4.350 -0.001 0.000 0.256 84 T C 0.795 175.426 174.700 -0.115 0.000 0.983 84 T CA -0.044 62.005 62.100 -0.084 0.000 0.924 84 T CB -0.250 68.614 68.868 -0.007 0.000 1.136 84 T HN 0.726 nan 8.240 nan 0.000 0.506 85 N N 3.635 122.285 118.700 -0.083 0.000 2.671 85 N HA 0.055 4.794 4.740 -0.001 0.000 0.274 85 N C -0.781 174.659 175.510 -0.117 0.000 1.188 85 N CA 0.491 53.495 53.050 -0.077 0.000 1.065 85 N CB 0.140 38.604 38.487 -0.038 0.000 1.415 85 N HN 0.406 nan 8.380 nan 0.000 0.511 86 T N -0.440 114.019 114.554 -0.159 0.000 2.802 86 T HA 0.280 4.629 4.350 -0.001 0.000 0.311 86 T C -0.681 173.912 174.700 -0.180 0.000 1.405 86 T CA -1.139 60.847 62.100 -0.190 0.000 1.016 86 T CB 0.974 69.658 68.868 -0.306 0.000 1.352 86 T HN 0.422 nan 8.240 nan 0.000 0.498 87 N N -0.403 118.206 118.700 -0.152 0.000 2.463 87 N HA 0.341 5.080 4.740 -0.001 0.000 0.270 87 N C 1.495 176.911 175.510 -0.157 0.000 1.205 87 N CA -0.113 52.861 53.050 -0.127 0.000 0.974 87 N CB 0.223 38.660 38.487 -0.084 0.000 1.197 87 N HN 0.859 nan 8.380 nan 0.000 0.504 88 T N -3.627 110.853 114.554 -0.124 0.000 2.778 88 T HA -0.131 4.219 4.350 -0.001 0.000 0.269 88 T C 1.851 176.494 174.700 -0.094 0.000 1.050 88 T CA 1.275 63.306 62.100 -0.116 0.000 1.137 88 T CB -1.293 67.535 68.868 -0.066 0.000 0.860 88 T HN 0.645 nan 8.240 nan 0.000 0.468 89 G N 1.433 110.189 108.800 -0.073 0.000 2.418 89 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.217 89 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.217 89 G C 1.720 176.582 174.900 -0.062 0.000 1.158 89 G CA 0.784 45.854 45.100 -0.049 0.000 0.771 89 G HN 0.580 nan 8.290 nan 0.000 0.545 90 R N 0.478 120.915 120.500 -0.105 0.000 2.092 90 R HA 0.049 4.389 4.340 -0.001 0.000 0.231 90 R C 2.488 178.687 176.300 -0.168 0.000 1.119 90 R CA 1.326 57.348 56.100 -0.130 0.000 0.970 90 R CB -0.192 29.999 30.300 -0.182 0.000 0.864 90 R HN 0.278 nan 8.270 nan 0.000 0.440 91 K N 0.004 120.249 120.400 -0.259 0.000 2.032 91 K HA -0.213 4.107 4.320 -0.001 0.000 0.209 91 K C 2.376 179.003 176.600 0.045 0.000 1.048 91 K CA 1.573 57.659 56.287 -0.335 0.000 0.927 91 K CB -0.522 31.625 32.500 -0.588 0.000 0.712 91 K HN 0.364 nan 8.250 nan 0.000 0.441 92 C N 0.612 119.928 119.300 0.028 0.000 2.413 92 C HA -0.142 4.318 4.460 -0.001 0.000 0.276 92 C C 2.942 177.985 174.990 0.087 0.000 1.248 92 C CA 1.565 60.630 59.018 0.078 0.000 1.742 92 C CB -0.950 26.814 27.740 0.040 0.000 2.017 92 C HN 0.519 nan 8.230 nan 0.000 0.481 93 S N 0.092 115.825 115.700 0.055 0.000 2.387 93 S HA -0.211 4.258 4.470 -0.001 0.000 0.230 93 S C 2.002 176.682 174.600 0.133 0.000 1.035 93 S CA 2.248 60.493 58.200 0.074 0.000 1.014 93 S CB -0.468 62.758 63.200 0.043 0.000 0.836 93 S HN 0.751 nan 8.310 nan 0.000 0.466 94 M N 0.464 120.156 119.600 0.153 0.000 2.077 94 M HA -0.043 4.437 4.480 -0.001 0.000 0.261 94 M C 2.098 178.564 176.300 0.278 0.000 1.070 94 M CA 1.267 56.721 55.300 0.257 0.000 1.125 94 M CB -0.509 32.278 32.600 0.313 0.000 1.339 94 M HN 0.314 nan 8.290 nan 0.000 0.409 95 I N 0.696 121.423 120.570 0.263 0.000 2.151 95 I HA -0.318 3.851 4.170 -0.001 0.000 0.243 95 I C 2.372 178.534 176.117 0.075 0.000 1.080 95 I CA 1.828 63.214 61.300 0.144 0.000 1.339 95 I CB -1.398 36.677 38.000 0.124 0.000 1.039 95 I HN 0.475 nan 8.210 nan 0.000 0.409 96 E N 0.224 120.478 120.200 0.090 0.000 2.097 96 E HA -0.334 4.015 4.350 -0.001 0.000 0.196 96 E C 2.312 178.958 176.600 0.077 0.000 1.000 96 E CA 1.880 58.317 56.400 0.062 0.000 0.804 96 E CB -0.238 29.506 29.700 0.073 0.000 0.740 96 E HN 0.592 nan 8.360 nan 0.000 0.454 97 H N 0.159 119.252 119.070 0.038 0.000 2.353 97 H HA -0.066 4.489 4.556 -0.001 0.000 0.300 97 H C 1.986 177.312 175.328 -0.003 0.000 1.090 97 H CA 2.160 58.223 56.048 0.026 0.000 1.327 97 H CB -0.093 29.698 29.762 0.048 0.000 1.383 97 H HN 0.200 nan 8.280 nan 0.000 0.508 98 I N -0.221 120.347 120.570 -0.004 0.000 2.163 98 I HA -0.277 3.893 4.170 -0.001 0.000 0.240 98 I C 2.356 178.429 176.117 -0.073 0.000 1.081 98 I CA 1.437 62.666 61.300 -0.118 0.000 1.353 98 I CB -0.286 37.640 38.000 -0.124 0.000 1.054 98 I HN 0.353 nan 8.210 nan 0.000 0.407 99 M N -0.110 119.461 119.600 -0.049 0.000 2.159 99 M HA -0.253 4.227 4.480 -0.001 0.000 0.263 99 M C 2.353 178.753 176.300 0.166 0.000 1.063 99 M CA 1.820 57.129 55.300 0.015 0.000 1.110 99 M CB -0.558 31.875 32.600 -0.278 0.000 1.374 99 M HN 0.265 nan 8.290 nan 0.000 0.411 100 Q N -0.406 119.409 119.800 0.025 0.000 2.061 100 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 100 Q C 2.295 178.277 176.000 -0.030 0.000 0.984 100 Q CA 2.071 57.877 55.803 0.003 0.000 0.846 100 Q CB -0.260 28.445 28.738 -0.054 0.000 0.902 100 Q HN 0.505 nan 8.270 nan 0.000 0.421 101 S N 0.537 116.165 115.700 -0.120 0.000 2.353 101 S HA -0.136 4.333 4.470 -0.001 0.000 0.222 101 S C 1.643 176.224 174.600 -0.032 0.000 1.035 101 S CA 1.120 59.247 58.200 -0.122 0.000 1.025 101 S CB -0.105 62.974 63.200 -0.202 0.000 0.902 101 S HN 0.320 nan 8.310 nan 0.000 0.440 102 M N 1.770 121.398 119.600 0.046 0.000 2.766 102 M HA 0.118 4.597 4.480 -0.001 0.000 0.208 102 M C -0.181 176.125 176.300 0.010 0.000 1.152 102 M CA 0.238 55.584 55.300 0.078 0.000 1.013 102 M CB -0.663 32.097 32.600 0.266 0.000 1.813 102 M HN 0.348 nan 8.290 nan 0.000 0.478 103 Q N 0.491 120.301 119.800 0.018 0.000 2.352 103 Q HA -0.199 4.141 4.340 -0.001 0.000 0.347 103 Q C -0.949 175.015 176.000 -0.061 0.000 1.233 103 Q CA 0.688 56.483 55.803 -0.013 0.000 1.080 103 Q CB -1.348 27.352 28.738 -0.063 0.000 1.195 103 Q HN 0.379 nan 8.270 nan 0.000 0.297 104 F N 1.932 121.863 119.950 -0.032 0.000 2.497 104 F HA 0.490 5.017 4.527 -0.001 0.000 0.331 104 F C -1.509 174.279 175.800 -0.020 0.000 1.060 104 F CA -2.259 55.727 58.000 -0.024 0.000 0.989 104 F CB 0.820 39.806 39.000 -0.022 0.000 1.245 104 F HN 0.177 nan 8.300 nan 0.000 0.486 105 P HA 0.149 nan 4.420 nan 0.000 0.276 105 P C -0.242 177.120 177.300 0.103 0.000 1.243 105 P CA 0.003 63.169 63.100 0.110 0.000 0.768 105 P CB 1.332 33.083 31.700 0.085 0.000 0.856 106 A N 4.028 126.888 122.820 0.067 0.000 1.917 106 A HA -0.249 4.070 4.320 -0.001 0.000 0.219 106 A C 2.133 179.740 177.584 0.038 0.000 1.182 106 A CA 1.850 53.916 52.037 0.048 0.000 0.633 106 A CB -1.053 17.968 19.000 0.034 0.000 0.819 106 A HN 0.697 nan 8.150 nan 0.000 0.448 107 E N 0.078 120.300 120.200 0.038 0.000 2.048 107 E HA -0.262 4.087 4.350 -0.001 0.000 0.202 107 E C 1.935 178.552 176.600 0.028 0.000 1.021 107 E CA 2.022 58.440 56.400 0.030 0.000 0.825 107 E CB -0.550 29.168 29.700 0.029 0.000 0.756 107 E HN 0.482 nan 8.360 nan 0.000 0.454 108 L N 1.133 122.381 121.223 0.041 0.000 2.083 108 L HA -0.080 4.259 4.340 -0.001 0.000 0.209 108 L C 2.509 179.371 176.870 -0.013 0.000 1.083 108 L CA 1.391 56.248 54.840 0.027 0.000 0.752 108 L CB -0.570 41.534 42.059 0.075 0.000 0.899 108 L HN 0.228 nan 8.230 nan 0.000 0.433 109 I N -0.360 120.206 120.570 -0.008 0.000 2.163 109 I HA -0.314 3.856 4.170 -0.001 0.000 0.243 109 I C 2.407 178.512 176.117 -0.020 0.000 1.085 109 I CA 1.662 62.936 61.300 -0.043 0.000 1.347 109 I CB -0.408 37.586 38.000 -0.012 0.000 1.044 109 I HN 0.384 nan 8.210 nan 0.000 0.408 110 E N 0.723 120.924 120.200 0.002 0.000 2.110 110 E HA -0.279 4.070 4.350 -0.001 0.000 0.193 110 E C 2.129 178.734 176.600 0.008 0.000 0.988 110 E CA 1.023 57.429 56.400 0.009 0.000 0.804 110 E CB -0.193 29.515 29.700 0.014 0.000 0.745 110 E HN 0.425 nan 8.360 nan 0.000 0.458 111 K N 1.273 121.675 120.400 0.003 0.000 2.103 111 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 111 K C 2.097 178.699 176.600 0.003 0.000 1.048 111 K CA 1.197 57.487 56.287 0.005 0.000 0.930 111 K CB 0.069 32.570 32.500 0.000 0.000 0.716 111 K HN -0.047 nan 8.250 nan 0.000 0.444 112 V N 0.848 120.750 119.914 -0.020 0.000 2.244 112 V HA -0.316 3.803 4.120 -0.001 0.000 0.244 112 V C 2.560 178.674 176.094 0.033 0.000 1.042 112 V CA 1.784 64.069 62.300 -0.024 0.000 1.006 112 V CB -0.632 31.140 31.823 -0.083 0.000 0.641 112 V HN 0.504 nan 8.190 nan 0.000 0.446 113 C N 1.186 120.503 119.300 0.028 0.000 2.391 113 C HA -0.176 4.283 4.460 -0.001 0.000 0.276 113 C C 2.913 177.934 174.990 0.053 0.000 1.217 113 C CA 1.064 60.111 59.018 0.049 0.000 1.766 113 C CB -1.791 25.970 27.740 0.035 0.000 2.046 113 C HN 0.726 nan 8.230 nan 0.000 0.475 114 G N -0.011 108.815 108.800 0.043 0.000 2.470 114 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.220 114 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.220 114 G C 1.652 176.586 174.900 0.058 0.000 1.121 114 G CA 1.717 46.842 45.100 0.041 0.000 0.766 114 G HN 0.654 nan 8.290 nan 0.000 0.553 115 T N -1.258 113.351 114.554 0.093 0.000 3.067 115 T HA 0.295 4.645 4.350 -0.001 0.000 0.257 115 T C 1.429 176.207 174.700 0.131 0.000 1.105 115 T CA -0.365 61.820 62.100 0.141 0.000 1.104 115 T CB -0.083 68.949 68.868 0.273 0.000 0.925 115 T HN 0.187 nan 8.240 nan 0.000 0.498 116 I N 0.000 120.644 120.570 0.124 0.000 2.984 116 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 116 I CA 0.000 61.364 61.300 0.107 0.000 1.566 116 I CB 0.000 38.068 38.000 0.114 0.000 1.214 116 I HN 0.000 nan 8.210 nan 0.000 0.494