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 3af9_1_X DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALEGVAHFF DATA SEQUENCE RELAEEKREG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TLDAMKAAIV DATA SEQUENCE LEKSLNQALL DLHALGSAQA DPHLCDFLES HFLDEEVKLI KKMGDHLTNI DATA SEQUENCE QRLVGSQAGL GEYLFERLTL K 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.020 0.000 1.055 2 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 2 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 3 Q N 4.286 124.070 119.800 -0.026 0.000 2.198 3 Q HA 0.281 4.620 4.340 -0.002 0.000 0.209 3 Q C 1.098 177.078 176.000 -0.032 0.000 0.848 3 Q CA 0.131 55.920 55.803 -0.024 0.000 0.974 3 Q CB -0.191 28.535 28.738 -0.021 0.000 1.115 3 Q HN 0.909 nan 8.270 nan 0.000 0.494 4 I N -3.225 117.319 120.570 -0.043 0.000 4.187 4 I HA 0.336 4.505 4.170 -0.002 0.000 0.326 4 I C 0.833 176.909 176.117 -0.068 0.000 1.302 4 I CA -0.681 60.583 61.300 -0.060 0.000 1.196 4 I CB 0.356 38.308 38.000 -0.080 0.000 1.095 4 I HN -0.109 nan 8.210 nan 0.000 0.411 5 R N 3.023 123.492 120.500 -0.052 0.000 2.522 5 R HA 0.152 4.491 4.340 -0.002 0.000 0.284 5 R C -0.494 175.797 176.300 -0.015 0.000 1.032 5 R CA 0.458 56.536 56.100 -0.036 0.000 1.049 5 R CB 0.376 30.683 30.300 0.012 0.000 0.956 5 R HN 0.528 nan 8.270 nan 0.000 0.422 6 Q N 3.722 123.517 119.800 -0.009 0.000 2.313 6 Q HA 0.051 4.390 4.340 -0.002 0.000 0.255 6 Q C -1.001 175.019 176.000 0.032 0.000 0.944 6 Q CA -0.364 55.440 55.803 0.001 0.000 0.881 6 Q CB 1.068 29.791 28.738 -0.025 0.000 1.375 6 Q HN 0.953 nan 8.270 nan 0.000 0.422 7 N N 2.944 121.671 118.700 0.045 0.000 2.741 7 N HA -0.259 4.480 4.740 -0.002 0.000 0.250 7 N C -1.771 173.812 175.510 0.121 0.000 1.115 7 N CA 0.513 53.597 53.050 0.057 0.000 0.724 7 N CB -0.348 38.164 38.487 0.042 0.000 1.090 7 N HN 0.568 nan 8.380 nan 0.000 0.558 8 Y N 1.641 121.915 120.300 -0.043 0.000 2.447 8 Y HA 0.357 4.906 4.550 -0.002 0.000 0.325 8 Y C 0.164 176.038 175.900 -0.043 0.000 0.976 8 Y CA -0.498 57.572 58.100 -0.049 0.000 1.280 8 Y CB 0.549 38.969 38.460 -0.067 0.000 1.104 8 Y HN 0.188 nan 8.280 nan 0.000 0.486 9 S N 1.436 116.966 115.700 -0.283 0.000 2.593 9 S HA 0.083 4.552 4.470 -0.002 0.000 0.269 9 S C 1.312 175.729 174.600 -0.306 0.000 1.334 9 S CA 0.066 58.132 58.200 -0.223 0.000 1.015 9 S CB 1.182 64.283 63.200 -0.165 0.000 0.912 9 S HN 0.778 nan 8.310 nan 0.000 0.541 10 T N -0.625 113.824 114.554 -0.175 0.000 2.881 10 T HA -0.104 4.245 4.350 -0.002 0.000 0.270 10 T C 1.207 175.807 174.700 -0.167 0.000 1.068 10 T CA 1.395 63.404 62.100 -0.152 0.000 1.131 10 T CB -0.638 68.179 68.868 -0.086 0.000 0.871 10 T HN 0.686 nan 8.240 nan 0.000 0.479 11 E N 1.017 121.123 120.200 -0.156 0.000 2.047 11 E HA -0.004 4.345 4.350 -0.002 0.000 0.191 11 E C 2.395 178.894 176.600 -0.167 0.000 0.987 11 E CA 0.880 57.202 56.400 -0.130 0.000 0.799 11 E CB -0.664 28.976 29.700 -0.099 0.000 0.752 11 E HN 0.349 nan 8.360 nan 0.000 0.449 12 V N 1.126 120.887 119.914 -0.255 0.000 2.343 12 V HA -0.271 3.848 4.120 -0.002 0.000 0.247 12 V C 2.378 178.270 176.094 -0.337 0.000 1.051 12 V CA 2.083 64.201 62.300 -0.303 0.000 1.036 12 V CB -0.456 31.118 31.823 -0.415 0.000 0.654 12 V HN 0.335 nan 8.190 nan 0.000 0.451 13 E N 0.421 120.333 120.200 -0.479 0.000 2.058 13 E HA -0.267 4.082 4.350 -0.002 0.000 0.194 13 E C 2.214 178.740 176.600 -0.122 0.000 0.997 13 E CA 1.637 57.879 56.400 -0.263 0.000 0.801 13 E CB -0.240 29.348 29.700 -0.188 0.000 0.746 13 E HN 0.553 nan 8.360 nan 0.000 0.450 14 A N 1.188 123.934 122.820 -0.123 0.000 1.902 14 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 14 A C 2.415 179.959 177.584 -0.067 0.000 1.181 14 A CA 1.883 53.871 52.037 -0.082 0.000 0.623 14 A CB -0.793 18.164 19.000 -0.070 0.000 0.818 14 A HN 0.437 nan 8.150 nan 0.000 0.443 15 A N -0.669 122.107 122.820 -0.074 0.000 1.933 15 A HA 0.032 4.351 4.320 -0.002 0.000 0.218 15 A C 2.211 179.772 177.584 -0.039 0.000 1.175 15 A CA 1.685 53.693 52.037 -0.047 0.000 0.628 15 A CB -0.819 18.153 19.000 -0.048 0.000 0.814 15 A HN 0.363 nan 8.150 nan 0.000 0.444 16 V N 0.664 120.549 119.914 -0.049 0.000 2.343 16 V HA -0.303 3.816 4.120 -0.002 0.000 0.247 16 V C 2.176 178.242 176.094 -0.047 0.000 1.051 16 V CA 2.311 64.588 62.300 -0.037 0.000 1.036 16 V CB -1.111 30.712 31.823 -0.000 0.000 0.654 16 V HN 0.663 nan 8.190 nan 0.000 0.451 17 N N -0.193 118.469 118.700 -0.064 0.000 2.104 17 N HA -0.237 4.502 4.740 -0.002 0.000 0.190 17 N C 2.035 177.520 175.510 -0.043 0.000 1.024 17 N CA 1.378 54.372 53.050 -0.094 0.000 0.853 17 N CB -0.227 38.188 38.487 -0.120 0.000 1.008 17 N HN 0.402 nan 8.380 nan 0.000 0.424 18 R N 0.861 121.350 120.500 -0.019 0.000 2.081 18 R HA -0.113 4.226 4.340 -0.002 0.000 0.235 18 R C 2.080 178.411 176.300 0.052 0.000 1.131 18 R CA 1.062 57.171 56.100 0.016 0.000 0.960 18 R CB -0.315 29.991 30.300 0.011 0.000 0.856 18 R HN 0.157 nan 8.270 nan 0.000 0.436 19 L N 0.543 121.793 121.223 0.044 0.000 2.093 19 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 19 L C 2.119 179.085 176.870 0.159 0.000 1.085 19 L CA 1.328 56.227 54.840 0.097 0.000 0.755 19 L CB -0.262 41.804 42.059 0.013 0.000 0.904 19 L HN 0.050 nan 8.230 nan 0.000 0.435 20 V N -0.043 119.919 119.914 0.080 0.000 2.332 20 V HA -0.350 3.769 4.120 -0.002 0.000 0.248 20 V C 2.369 178.583 176.094 0.201 0.000 1.055 20 V CA 2.109 64.486 62.300 0.128 0.000 1.038 20 V CB -0.921 30.938 31.823 0.060 0.000 0.651 20 V HN 0.612 nan 8.190 nan 0.000 0.450 21 N N -0.166 118.625 118.700 0.152 0.000 2.120 21 N HA -0.128 4.610 4.740 -0.002 0.000 0.188 21 N C 1.714 177.321 175.510 0.161 0.000 1.024 21 N CA 1.315 54.459 53.050 0.157 0.000 0.852 21 N CB -0.207 38.348 38.487 0.113 0.000 1.003 21 N HN 0.430 nan 8.380 nan 0.000 0.424 22 L N -0.852 120.467 121.223 0.161 0.000 2.046 22 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 22 L C 1.771 178.714 176.870 0.122 0.000 1.077 22 L CA 1.098 56.015 54.840 0.127 0.000 0.747 22 L CB -0.572 41.559 42.059 0.120 0.000 0.896 22 L HN 0.291 nan 8.230 nan 0.000 0.432 23 Y N -0.022 120.342 120.300 0.107 0.000 2.181 23 Y HA -0.226 4.323 4.550 -0.002 0.000 0.288 23 Y C 2.416 178.405 175.900 0.149 0.000 1.146 23 Y CA 1.346 59.532 58.100 0.144 0.000 1.164 23 Y CB -0.354 38.209 38.460 0.172 0.000 0.982 23 Y HN 0.044 nan 8.280 nan 0.000 0.515 24 L N -0.722 120.668 121.223 0.277 0.000 2.083 24 L HA -0.222 4.117 4.340 -0.002 0.000 0.209 24 L C 2.640 179.614 176.870 0.173 0.000 1.083 24 L CA 1.325 56.286 54.840 0.201 0.000 0.752 24 L CB -0.469 41.692 42.059 0.169 0.000 0.899 24 L HN 0.109 nan 8.230 nan 0.000 0.433 25 R N 0.231 120.827 120.500 0.159 0.000 2.092 25 R HA -0.155 4.184 4.340 -0.002 0.000 0.231 25 R C 2.319 178.681 176.300 0.104 0.000 1.119 25 R CA 1.326 57.525 56.100 0.164 0.000 0.970 25 R CB -0.164 30.208 30.300 0.120 0.000 0.864 25 R HN 0.353 nan 8.270 nan 0.000 0.440 26 A N -0.144 122.693 122.820 0.029 0.000 1.902 26 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 26 A C 2.141 179.742 177.584 0.028 0.000 1.181 26 A CA 1.824 53.810 52.037 -0.085 0.000 0.623 26 A CB -0.744 18.183 19.000 -0.122 0.000 0.818 26 A HN 0.429 nan 8.150 nan 0.000 0.443 27 S N -1.895 113.913 115.700 0.179 0.000 2.370 27 S HA -0.209 4.260 4.470 -0.002 0.000 0.226 27 S C 1.954 176.721 174.600 0.279 0.000 1.033 27 S CA 1.738 60.094 58.200 0.261 0.000 1.011 27 S CB -0.533 62.803 63.200 0.227 0.000 0.852 27 S HN 0.603 nan 8.310 nan 0.000 0.457 28 Y N 2.374 122.724 120.300 0.083 0.000 2.181 28 Y HA -0.048 4.501 4.550 -0.002 0.000 0.288 28 Y C 2.691 178.622 175.900 0.052 0.000 1.146 28 Y CA 1.741 59.890 58.100 0.081 0.000 1.164 28 Y CB -1.234 37.268 38.460 0.069 0.000 0.982 28 Y HN 0.278 nan 8.280 nan 0.000 0.515 29 T N -0.157 114.408 114.554 0.020 0.000 2.684 29 T HA -0.229 4.120 4.350 -0.002 0.000 0.267 29 T C 1.627 176.138 174.700 -0.315 0.000 1.036 29 T CA 1.966 63.940 62.100 -0.210 0.000 1.148 29 T CB -0.616 68.040 68.868 -0.354 0.000 0.863 29 T HN 0.304 nan 8.240 nan 0.000 0.436 30 Y N 0.758 121.001 120.300 -0.096 0.000 2.293 30 Y HA 0.054 4.603 4.550 -0.001 0.000 0.291 30 Y C 2.113 178.026 175.900 0.023 0.000 1.137 30 Y CA -0.129 57.917 58.100 -0.090 0.000 1.202 30 Y CB -0.830 37.642 38.460 0.019 0.000 0.990 30 Y HN 0.106 nan 8.280 nan 0.000 0.537 31 L N -0.829 120.556 121.223 0.270 0.000 2.012 31 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 31 L C 2.630 179.714 176.870 0.356 0.000 1.073 31 L CA 2.122 57.168 54.840 0.342 0.000 0.748 31 L CB -1.086 41.218 42.059 0.409 0.000 0.891 31 L HN 0.188 nan 8.230 nan 0.000 0.431 32 S N -1.057 114.772 115.700 0.214 0.000 2.356 32 S HA -0.169 4.300 4.470 -0.002 0.000 0.223 32 S C 2.080 176.809 174.600 0.215 0.000 1.032 32 S CA 1.559 59.915 58.200 0.261 0.000 1.005 32 S CB -0.423 62.944 63.200 0.279 0.000 0.867 32 S HN 0.462 nan 8.310 nan 0.000 0.449 33 L N 0.871 121.961 121.223 -0.222 0.000 2.042 33 L HA -0.048 4.291 4.340 -0.002 0.000 0.210 33 L C 2.803 179.816 176.870 0.239 0.000 1.076 33 L CA 1.370 55.952 54.840 -0.430 0.000 0.749 33 L CB -0.996 40.448 42.059 -1.024 0.000 0.893 33 L HN 0.506 nan 8.230 nan 0.000 0.432 34 G N -0.686 108.267 108.800 0.255 0.000 2.421 34 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.216 34 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.216 34 G C 1.334 176.275 174.900 0.068 0.000 1.171 34 G CA 0.616 45.848 45.100 0.220 0.000 0.775 34 G HN 0.229 nan 8.290 nan 0.000 0.543 35 F N -0.779 119.328 119.950 0.262 0.000 2.325 35 F HA 0.111 4.637 4.527 -0.002 0.000 0.299 35 F C 2.261 178.186 175.800 0.209 0.000 1.090 35 F CA 0.448 58.577 58.000 0.215 0.000 1.392 35 F CB -0.471 38.634 39.000 0.175 0.000 1.053 35 F HN 0.213 nan 8.300 nan 0.000 0.521 36 Y N -0.235 120.220 120.300 0.259 0.000 2.128 36 Y HA -0.283 4.266 4.550 -0.002 0.000 0.284 36 Y C 1.835 177.709 175.900 -0.043 0.000 1.154 36 Y CA 1.587 59.744 58.100 0.094 0.000 1.149 36 Y CB -0.853 37.673 38.460 0.109 0.000 0.976 36 Y HN 0.003 nan 8.280 nan 0.000 0.505 37 F N 0.038 120.063 119.950 0.124 0.000 2.661 37 F HA -0.005 4.521 4.527 -0.002 0.000 0.298 37 F C 1.854 177.629 175.800 -0.041 0.000 1.137 37 F CA 1.375 59.378 58.000 0.004 0.000 1.454 37 F CB -0.335 38.770 39.000 0.177 0.000 1.103 37 F HN 0.156 nan 8.300 nan 0.000 0.577 38 D N -0.241 120.227 120.400 0.113 0.000 2.349 38 D HA -0.004 4.635 4.640 -0.002 0.000 0.215 38 D C 0.749 177.084 176.300 0.057 0.000 1.016 38 D CA 0.085 54.131 54.000 0.077 0.000 0.870 38 D CB 0.153 41.008 40.800 0.092 0.000 0.917 38 D HN 0.000 nan 8.370 nan 0.000 0.524 39 R N 1.038 121.530 120.500 -0.013 0.000 2.640 39 R HA -0.004 4.335 4.340 -0.002 0.000 0.270 39 R C 1.408 177.685 176.300 -0.038 0.000 1.024 39 R CA 0.686 56.761 56.100 -0.041 0.000 1.085 39 R CB 0.467 30.672 30.300 -0.157 0.000 0.963 39 R HN 0.356 nan 8.270 nan 0.000 0.426 40 D N 2.167 122.562 120.400 -0.008 0.000 2.218 40 D HA -0.185 4.454 4.640 -0.002 0.000 0.204 40 D C 0.364 176.654 176.300 -0.016 0.000 0.976 40 D CA 1.141 55.141 54.000 -0.001 0.000 0.853 40 D CB 0.029 40.835 40.800 0.010 0.000 0.939 40 D HN 0.609 nan 8.370 nan 0.000 0.481 41 D N 0.386 120.762 120.400 -0.039 0.000 2.325 41 D HA 0.010 4.649 4.640 -0.002 0.000 0.225 41 D C 1.525 177.781 176.300 -0.074 0.000 1.096 41 D CA -0.179 53.795 54.000 -0.042 0.000 0.844 41 D CB 0.666 41.446 40.800 -0.033 0.000 0.925 41 D HN 0.263 nan 8.370 nan 0.000 0.513 42 V N 0.029 119.878 119.914 -0.108 0.000 3.278 42 V HA 0.404 4.523 4.120 -0.002 0.000 0.215 42 V C 0.938 177.032 176.094 -0.001 0.000 1.287 42 V CA 0.316 62.536 62.300 -0.133 0.000 1.302 42 V CB -0.520 31.034 31.823 -0.448 0.000 1.228 42 V HN 0.311 nan 8.190 nan 0.000 0.523 43 A N 0.914 123.737 122.820 0.005 0.000 2.578 43 A HA -0.193 4.126 4.320 -0.002 0.000 0.298 43 A C -0.152 177.482 177.584 0.082 0.000 1.472 43 A CA 0.833 52.897 52.037 0.043 0.000 0.734 43 A CB -2.028 16.994 19.000 0.036 0.000 1.091 43 A HN 0.481 nan 8.150 nan 0.000 0.426 44 L N 0.171 121.469 121.223 0.125 0.000 2.445 44 L HA 0.289 4.628 4.340 -0.002 0.000 0.252 44 L C 1.390 178.245 176.870 -0.025 0.000 1.105 44 L CA 0.092 54.985 54.840 0.088 0.000 0.943 44 L CB 1.052 43.223 42.059 0.186 0.000 1.277 44 L HN 0.703 nan 8.230 nan 0.000 0.465 45 E N 2.058 122.185 120.200 -0.122 0.000 2.085 45 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 45 E C 1.878 178.191 176.600 -0.478 0.000 0.994 45 E CA 1.662 57.867 56.400 -0.325 0.000 0.801 45 E CB 0.232 29.747 29.700 -0.309 0.000 0.743 45 E HN 0.810 nan 8.360 nan 0.000 0.453 46 G N 0.356 108.970 108.800 -0.309 0.000 2.422 46 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.218 46 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.218 46 G C 1.616 176.373 174.900 -0.240 0.000 1.146 46 G CA 0.942 45.886 45.100 -0.260 0.000 0.769 46 G HN 0.236 nan 8.290 nan 0.000 0.547 47 V N 1.471 121.220 119.914 -0.275 0.000 2.323 47 V HA -0.069 4.050 4.120 -0.002 0.000 0.244 47 V C 3.308 179.309 176.094 -0.155 0.000 1.041 47 V CA 1.836 63.910 62.300 -0.377 0.000 1.025 47 V CB -0.955 30.455 31.823 -0.689 0.000 0.656 47 V HN 0.453 nan 8.190 nan 0.000 0.451 48 A N -0.463 122.354 122.820 -0.005 0.000 1.892 48 A HA -0.295 4.024 4.320 -0.002 0.000 0.218 48 A C 2.110 179.769 177.584 0.124 0.000 1.188 48 A CA 2.313 54.437 52.037 0.145 0.000 0.631 48 A CB -0.859 18.168 19.000 0.045 0.000 0.822 48 A HN 0.652 nan 8.150 nan 0.000 0.447 49 H N -1.817 117.243 119.070 -0.017 0.000 2.353 49 H HA -0.106 4.449 4.556 -0.001 0.000 0.300 49 H C 1.821 177.112 175.328 -0.062 0.000 1.090 49 H CA 1.323 57.343 56.048 -0.047 0.000 1.327 49 H CB -0.869 28.860 29.762 -0.055 0.000 1.383 49 H HN 0.589 nan 8.280 nan 0.000 0.508 50 F N 0.765 120.628 119.950 -0.145 0.000 2.065 50 F HA -0.252 4.274 4.527 -0.002 0.000 0.298 50 F C 1.949 177.540 175.800 -0.348 0.000 1.112 50 F CA 1.353 59.154 58.000 -0.331 0.000 1.212 50 F CB -0.545 38.114 39.000 -0.568 0.000 0.975 50 F HN -0.031 nan 8.300 nan 0.000 0.476 51 F N 0.358 120.300 119.950 -0.014 0.000 2.259 51 F HA -0.041 4.485 4.527 -0.001 0.000 0.298 51 F C 2.425 178.152 175.800 -0.122 0.000 1.088 51 F CA 0.876 58.804 58.000 -0.120 0.000 1.358 51 F CB -0.857 38.215 39.000 0.119 0.000 1.040 51 F HN -0.156 nan 8.300 nan 0.000 0.505 52 R N 0.663 121.219 120.500 0.092 0.000 2.081 52 R HA -0.124 4.215 4.340 -0.002 0.000 0.235 52 R C 2.391 178.669 176.300 -0.037 0.000 1.131 52 R CA 1.515 57.634 56.100 0.031 0.000 0.960 52 R CB -1.315 28.980 30.300 -0.009 0.000 0.856 52 R HN 0.417 nan 8.270 nan 0.000 0.436 53 E N 1.381 121.511 120.200 -0.117 0.000 2.077 53 E HA -0.093 4.256 4.350 -0.002 0.000 0.193 53 E C 2.227 178.695 176.600 -0.219 0.000 0.989 53 E CA 1.262 57.563 56.400 -0.165 0.000 0.800 53 E CB -0.709 28.868 29.700 -0.205 0.000 0.746 53 E HN 0.325 nan 8.360 nan 0.000 0.452 54 L N -0.239 120.753 121.223 -0.384 0.000 2.083 54 L HA -0.079 4.260 4.340 -0.002 0.000 0.209 54 L C 3.145 179.891 176.870 -0.207 0.000 1.083 54 L CA 1.056 55.586 54.840 -0.516 0.000 0.752 54 L CB -0.392 40.961 42.059 -1.176 0.000 0.899 54 L HN 0.468 nan 8.230 nan 0.000 0.433 55 A N -0.100 122.713 122.820 -0.013 0.000 1.908 55 A HA -0.292 4.027 4.320 -0.002 0.000 0.218 55 A C 2.267 179.924 177.584 0.122 0.000 1.181 55 A CA 2.075 54.218 52.037 0.177 0.000 0.627 55 A CB -0.556 18.573 19.000 0.215 0.000 0.818 55 A HN 0.503 nan 8.150 nan 0.000 0.445 56 E N -0.161 120.071 120.200 0.054 0.000 2.051 56 E HA -0.233 4.116 4.350 -0.002 0.000 0.192 56 E C 1.924 178.553 176.600 0.048 0.000 0.991 56 E CA 1.404 57.832 56.400 0.046 0.000 0.799 56 E CB -0.182 29.522 29.700 0.007 0.000 0.748 56 E HN 0.746 nan 8.360 nan 0.000 0.449 57 E N 0.092 120.298 120.200 0.010 0.000 2.085 57 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 57 E C 2.154 178.832 176.600 0.130 0.000 0.994 57 E CA 0.966 57.380 56.400 0.023 0.000 0.801 57 E CB 0.071 29.744 29.700 -0.044 0.000 0.743 57 E HN 0.088 nan 8.360 nan 0.000 0.453 58 K N 0.680 121.188 120.400 0.180 0.000 2.103 58 K HA -0.094 4.225 4.320 -0.002 0.000 0.204 58 K C 2.043 178.854 176.600 0.352 0.000 1.052 58 K CA 0.665 57.154 56.287 0.337 0.000 0.945 58 K CB -0.307 32.361 32.500 0.281 0.000 0.722 58 K HN 0.083 nan 8.250 nan 0.000 0.443 59 R N 1.725 122.362 120.500 0.228 0.000 2.081 59 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 59 R C 1.757 178.157 176.300 0.166 0.000 1.131 59 R CA 1.644 57.856 56.100 0.187 0.000 0.960 59 R CB -0.017 30.363 30.300 0.132 0.000 0.856 59 R HN 0.242 nan 8.270 nan 0.000 0.436 60 E N -0.832 119.447 120.200 0.131 0.000 2.118 60 E HA -0.145 4.204 4.350 -0.002 0.000 0.195 60 E C 1.885 178.544 176.600 0.098 0.000 0.992 60 E CA 1.161 57.614 56.400 0.088 0.000 0.804 60 E CB -0.233 29.492 29.700 0.041 0.000 0.741 60 E HN 0.602 nan 8.360 nan 0.000 0.458 61 G N 1.181 110.077 108.800 0.161 0.000 2.421 61 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.216 61 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.216 61 G C 1.703 176.706 174.900 0.172 0.000 1.171 61 G CA 0.879 46.082 45.100 0.172 0.000 0.775 61 G HN 0.359 nan 8.290 nan 0.000 0.543 62 A N 0.961 123.904 122.820 0.205 0.000 1.908 62 A HA -0.082 4.237 4.320 -0.002 0.000 0.218 62 A C 2.170 179.850 177.584 0.159 0.000 1.181 62 A CA 2.041 54.186 52.037 0.179 0.000 0.627 62 A CB -0.465 18.686 19.000 0.251 0.000 0.818 62 A HN 0.477 nan 8.150 nan 0.000 0.445 63 E N -1.022 119.267 120.200 0.149 0.000 2.110 63 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 63 E C 2.298 178.966 176.600 0.114 0.000 0.988 63 E CA 1.066 57.540 56.400 0.122 0.000 0.804 63 E CB -0.153 29.603 29.700 0.093 0.000 0.745 63 E HN 0.597 nan 8.360 nan 0.000 0.458 64 R N 0.730 121.310 120.500 0.134 0.000 2.075 64 R HA -0.102 4.237 4.340 -0.002 0.000 0.232 64 R C 2.306 178.784 176.300 0.296 0.000 1.126 64 R CA 0.832 57.034 56.100 0.171 0.000 0.963 64 R CB -0.090 30.274 30.300 0.106 0.000 0.858 64 R HN 0.147 nan 8.270 nan 0.000 0.435 65 L N 0.421 121.821 121.223 0.295 0.000 2.046 65 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 65 L C 2.306 179.194 176.870 0.029 0.000 1.077 65 L CA 1.114 56.056 54.840 0.171 0.000 0.747 65 L CB -0.276 41.791 42.059 0.014 0.000 0.896 65 L HN 0.259 nan 8.230 nan 0.000 0.432 66 L N -0.349 120.907 121.223 0.054 0.000 2.056 66 L HA -0.230 4.109 4.340 -0.002 0.000 0.207 66 L C 2.686 179.553 176.870 -0.004 0.000 1.078 66 L CA 1.259 56.114 54.840 0.026 0.000 0.749 66 L CB -0.468 41.654 42.059 0.105 0.000 0.901 66 L HN 0.240 nan 8.230 nan 0.000 0.433 67 K N 0.049 120.458 120.400 0.014 0.000 2.026 67 K HA -0.245 4.074 4.320 -0.002 0.000 0.208 67 K C 2.291 178.838 176.600 -0.090 0.000 1.048 67 K CA 1.478 57.756 56.287 -0.015 0.000 0.929 67 K CB -0.103 32.407 32.500 0.016 0.000 0.713 67 K HN 0.139 nan 8.250 nan 0.000 0.439 68 M N 1.261 120.769 119.600 -0.154 0.000 2.117 68 M HA -0.217 4.262 4.480 -0.002 0.000 0.262 68 M C 2.145 178.246 176.300 -0.332 0.000 1.065 68 M CA 1.848 56.932 55.300 -0.358 0.000 1.114 68 M CB -0.472 31.585 32.600 -0.905 0.000 1.361 68 M HN 0.237 nan 8.290 nan 0.000 0.408 69 Q N 0.946 120.609 119.800 -0.228 0.000 2.077 69 Q HA -0.204 4.135 4.340 -0.002 0.000 0.206 69 Q C 1.589 177.463 176.000 -0.210 0.000 0.989 69 Q CA 2.476 58.172 55.803 -0.180 0.000 0.853 69 Q CB -0.321 28.366 28.738 -0.084 0.000 0.907 69 Q HN 0.518 nan 8.270 nan 0.000 0.418 70 N N -0.205 118.405 118.700 -0.149 0.000 2.188 70 N HA -0.135 4.604 4.740 -0.002 0.000 0.184 70 N C 1.611 177.019 175.510 -0.169 0.000 1.018 70 N CA 1.356 54.331 53.050 -0.126 0.000 0.858 70 N CB -0.163 38.281 38.487 -0.071 0.000 0.989 70 N HN 0.434 nan 8.380 nan 0.000 0.426 71 Q N -0.103 119.579 119.800 -0.197 0.000 2.170 71 Q HA 0.000 4.339 4.340 -0.002 0.000 0.203 71 Q C 1.308 177.121 176.000 -0.311 0.000 0.976 71 Q CA 0.921 56.596 55.803 -0.213 0.000 0.858 71 Q CB 0.126 28.747 28.738 -0.194 0.000 0.907 71 Q HN 0.196 nan 8.270 nan 0.000 0.433 72 R N -1.036 119.187 120.500 -0.461 0.000 2.297 72 R HA 0.079 4.418 4.340 -0.002 0.000 0.197 72 R C 1.149 177.157 176.300 -0.487 0.000 0.943 72 R CA 0.836 56.538 56.100 -0.663 0.000 1.038 72 R CB 0.448 29.915 30.300 -1.389 0.000 0.957 72 R HN 0.432 nan 8.270 nan 0.000 0.484 73 G N 0.071 108.688 108.800 -0.304 0.000 2.157 73 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.248 73 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.248 73 G C 0.509 175.369 174.900 -0.067 0.000 0.979 73 G CA 0.061 45.072 45.100 -0.149 0.000 0.650 73 G HN 0.599 nan 8.290 nan 0.000 0.529 74 G N -0.841 107.913 108.800 -0.076 0.000 2.580 74 G HA2 0.588 4.547 3.960 -0.002 0.000 0.278 74 G HA3 0.588 4.547 3.960 -0.002 0.000 0.278 74 G C -0.160 174.747 174.900 0.012 0.000 1.212 74 G CA -0.616 44.549 45.100 0.109 0.000 0.939 74 G HN 0.312 nan 8.290 nan 0.000 0.513 75 R N -0.189 120.317 120.500 0.009 0.000 2.439 75 R HA 0.500 4.839 4.340 -0.002 0.000 0.310 75 R C 0.032 176.282 176.300 -0.082 0.000 0.955 75 R CA -0.760 55.321 56.100 -0.032 0.000 0.853 75 R CB 1.376 31.664 30.300 -0.021 0.000 1.171 75 R HN 0.663 nan 8.270 nan 0.000 0.449 76 A N 4.533 127.276 122.820 -0.128 0.000 2.546 76 A HA 0.303 4.622 4.320 -0.002 0.000 0.243 76 A C -0.129 177.248 177.584 -0.346 0.000 1.063 76 A CA 0.258 52.111 52.037 -0.308 0.000 0.757 76 A CB 0.135 18.929 19.000 -0.344 0.000 0.991 76 A HN 0.626 nan 8.150 nan 0.000 0.503 77 L N 2.752 123.707 121.223 -0.448 0.000 2.406 77 L HA 0.467 4.806 4.340 -0.002 0.000 0.272 77 L C -1.211 175.432 176.870 -0.379 0.000 0.980 77 L CA -0.334 54.334 54.840 -0.286 0.000 0.831 77 L CB 1.593 43.576 42.059 -0.126 0.000 1.253 77 L HN 0.683 nan 8.230 nan 0.000 0.406 78 F N 1.722 121.681 119.950 0.015 0.000 2.397 78 F HA 0.527 5.052 4.527 -0.002 0.000 0.331 78 F C 0.520 176.330 175.800 0.017 0.000 1.090 78 F CA -0.415 57.596 58.000 0.017 0.000 1.065 78 F CB 1.289 40.297 39.000 0.014 0.000 1.184 78 F HN 0.370 nan 8.300 nan 0.000 0.499 79 Q N 0.619 120.545 119.800 0.209 0.000 2.445 79 Q HA 0.295 4.634 4.340 -0.002 0.000 0.281 79 Q C -1.142 174.929 176.000 0.119 0.000 1.101 79 Q CA -1.016 54.864 55.803 0.127 0.000 0.833 79 Q CB 1.457 30.245 28.738 0.084 0.000 1.416 79 Q HN 0.496 nan 8.270 nan 0.000 0.451 80 D N 0.938 121.388 120.400 0.083 0.000 2.478 80 D HA 0.056 4.694 4.640 -0.002 0.000 0.234 80 D C -0.171 176.177 176.300 0.081 0.000 1.154 80 D CA 0.514 54.556 54.000 0.069 0.000 0.874 80 D CB 0.568 41.403 40.800 0.058 0.000 1.198 80 D HN 0.211 nan 8.370 nan 0.000 0.455 81 L N 2.364 123.631 121.223 0.074 0.000 2.255 81 L HA 0.131 4.469 4.340 -0.002 0.000 0.289 81 L C 0.493 177.463 176.870 0.167 0.000 1.046 81 L CA -0.747 54.158 54.840 0.108 0.000 0.816 81 L CB 1.123 43.209 42.059 0.046 0.000 1.197 81 L HN 0.225 nan 8.230 nan 0.000 0.427 82 Q N 4.000 123.892 119.800 0.154 0.000 2.330 82 Q HA 0.018 4.357 4.340 -0.002 0.000 0.279 82 Q C -0.158 175.959 176.000 0.196 0.000 1.024 82 Q CA 0.275 56.161 55.803 0.138 0.000 0.900 82 Q CB 0.686 29.477 28.738 0.088 0.000 1.221 82 Q HN 0.456 nan 8.270 nan 0.000 0.396 83 K N 3.629 124.112 120.400 0.138 0.000 2.336 83 K HA 0.286 4.605 4.320 -0.002 0.000 0.262 83 K C -2.201 174.353 176.600 -0.076 0.000 0.992 83 K CA -1.331 54.956 56.287 -0.001 0.000 0.927 83 K CB -0.166 32.315 32.500 -0.031 0.000 0.956 83 K HN 0.305 nan 8.250 nan 0.000 0.495 84 P HA -0.076 nan 4.420 nan 0.000 0.270 84 P C 0.350 177.628 177.300 -0.036 0.000 1.223 84 P CA -0.182 62.898 63.100 -0.033 0.000 0.785 84 P CB 0.829 32.578 31.700 0.081 0.000 0.923 85 S N 0.043 115.750 115.700 0.012 0.000 2.442 85 S HA -0.096 4.373 4.470 -0.002 0.000 0.236 85 S C 0.623 175.048 174.600 -0.291 0.000 1.007 85 S CA 0.868 59.013 58.200 -0.091 0.000 0.965 85 S CB -0.358 62.828 63.200 -0.024 0.000 0.773 85 S HN 0.414 nan 8.310 nan 0.000 0.504 86 Q N 0.063 119.502 119.800 -0.603 0.000 2.423 86 Q HA 0.415 4.754 4.340 -0.002 0.000 0.278 86 Q C -0.629 174.841 176.000 -0.885 0.000 1.097 86 Q CA -0.577 54.651 55.803 -0.957 0.000 0.809 86 Q CB 1.944 29.677 28.738 -1.674 0.000 1.391 86 Q HN 0.152 nan 8.270 nan 0.000 0.428 87 D N 0.484 120.492 120.400 -0.653 0.000 2.338 87 D HA 0.065 4.704 4.640 -0.002 0.000 0.208 87 D C -0.413 175.583 176.300 -0.507 0.000 0.997 87 D CA 0.856 54.602 54.000 -0.424 0.000 0.880 87 D CB 0.996 41.654 40.800 -0.237 0.000 0.980 87 D HN 0.418 nan 8.370 nan 0.000 0.509 88 E N -0.879 118.880 120.200 -0.735 0.000 2.248 88 E HA 0.245 4.594 4.350 -0.002 0.000 0.267 88 E C -0.495 175.442 176.600 -1.105 0.000 0.877 88 E CA -0.561 55.388 56.400 -0.752 0.000 0.759 88 E CB 1.859 31.389 29.700 -0.283 0.000 1.182 88 E HN 0.022 nan 8.360 nan 0.000 0.418 89 W N 1.897 122.375 121.300 -1.369 0.000 3.005 89 W HA 0.308 4.967 4.660 -0.001 0.000 0.374 89 W C 1.085 177.350 176.519 -0.425 0.000 1.076 89 W CA 0.322 57.173 57.345 -0.824 0.000 1.794 89 W CB 0.886 29.882 29.460 -0.774 0.000 1.113 89 W HN 0.960 nan 8.180 nan 0.000 0.584 90 G N 1.077 109.775 108.800 -0.171 0.000 2.527 90 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.268 90 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.268 90 G C 0.398 175.468 174.900 0.283 0.000 1.175 90 G CA 0.318 45.477 45.100 0.099 0.000 0.962 90 G HN 0.256 nan 8.290 nan 0.000 0.560 91 T N -2.807 111.908 114.554 0.269 0.000 2.824 91 T HA 0.566 4.915 4.350 -0.002 0.000 0.277 91 T C 1.626 176.615 174.700 0.482 0.000 0.975 91 T CA 0.994 63.294 62.100 0.333 0.000 0.966 91 T CB 1.063 70.049 68.868 0.197 0.000 1.054 91 T HN 1.009 nan 8.240 nan 0.000 0.533 92 T N 0.847 115.665 114.554 0.441 0.000 2.720 92 T HA -0.114 4.235 4.350 -0.002 0.000 0.268 92 T C 1.812 176.612 174.700 0.166 0.000 1.037 92 T CA 1.445 63.709 62.100 0.273 0.000 1.144 92 T CB -0.491 68.411 68.868 0.058 0.000 0.864 92 T HN 0.487 nan 8.240 nan 0.000 0.444 93 L N 1.669 122.950 121.223 0.097 0.000 2.017 93 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 93 L C 1.919 178.857 176.870 0.113 0.000 1.073 93 L CA 1.898 56.764 54.840 0.043 0.000 0.745 93 L CB -0.773 41.294 42.059 0.013 0.000 0.894 93 L HN 0.084 nan 8.230 nan 0.000 0.432 94 D N -0.054 120.442 120.400 0.160 0.000 2.123 94 D HA -0.193 4.446 4.640 -0.002 0.000 0.196 94 D C 2.156 178.586 176.300 0.218 0.000 0.992 94 D CA 1.658 55.757 54.000 0.166 0.000 0.833 94 D CB -0.205 40.694 40.800 0.165 0.000 0.954 94 D HN 0.528 nan 8.370 nan 0.000 0.455 95 A N 0.600 123.607 122.820 0.312 0.000 1.898 95 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 95 A C 2.159 179.920 177.584 0.296 0.000 1.181 95 A CA 1.596 53.816 52.037 0.305 0.000 0.620 95 A CB -0.482 18.836 19.000 0.531 0.000 0.819 95 A HN 0.133 nan 8.150 nan 0.000 0.442 96 M N -0.025 119.770 119.600 0.326 0.000 2.159 96 M HA -0.074 4.405 4.480 -0.002 0.000 0.263 96 M C 1.826 178.252 176.300 0.209 0.000 1.063 96 M CA 1.671 57.152 55.300 0.302 0.000 1.110 96 M CB -0.418 32.262 32.600 0.133 0.000 1.374 96 M HN 0.379 nan 8.290 nan 0.000 0.411 97 K N -0.644 119.845 120.400 0.148 0.000 2.026 97 K HA -0.104 4.215 4.320 -0.002 0.000 0.208 97 K C 1.974 178.645 176.600 0.119 0.000 1.048 97 K CA 1.506 57.861 56.287 0.113 0.000 0.929 97 K CB -0.460 32.093 32.500 0.088 0.000 0.713 97 K HN 0.429 nan 8.250 nan 0.000 0.439 98 A N 1.409 124.308 122.820 0.132 0.000 1.933 98 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 98 A C 2.338 179.967 177.584 0.074 0.000 1.175 98 A CA 1.848 53.949 52.037 0.108 0.000 0.628 98 A CB -0.617 18.479 19.000 0.159 0.000 0.814 98 A HN 0.352 nan 8.150 nan 0.000 0.444 99 A N -0.452 122.455 122.820 0.145 0.000 1.930 99 A HA -0.035 4.284 4.320 -0.002 0.000 0.217 99 A C 2.156 179.880 177.584 0.232 0.000 1.175 99 A CA 1.408 53.604 52.037 0.266 0.000 0.627 99 A CB -0.498 18.869 19.000 0.611 0.000 0.815 99 A HN 0.540 nan 8.150 nan 0.000 0.443 100 I N -0.550 120.134 120.570 0.190 0.000 2.315 100 I HA -0.166 4.003 4.170 -0.002 0.000 0.248 100 I C 2.197 178.371 176.117 0.095 0.000 1.117 100 I CA 0.871 62.255 61.300 0.139 0.000 1.404 100 I CB 0.077 38.145 38.000 0.113 0.000 1.071 100 I HN 0.161 nan 8.210 nan 0.000 0.419 101 V N 0.780 120.742 119.914 0.080 0.000 2.295 101 V HA -0.294 3.825 4.120 -0.002 0.000 0.246 101 V C 2.362 178.479 176.094 0.039 0.000 1.049 101 V CA 1.885 64.217 62.300 0.053 0.000 1.024 101 V CB -0.654 31.199 31.823 0.049 0.000 0.648 101 V HN 0.453 nan 8.190 nan 0.000 0.447 102 L N 0.213 121.453 121.223 0.028 0.000 2.017 102 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 102 L C 2.470 179.349 176.870 0.016 0.000 1.073 102 L CA 1.963 56.794 54.840 -0.014 0.000 0.745 102 L CB -0.930 41.064 42.059 -0.109 0.000 0.894 102 L HN 0.279 nan 8.230 nan 0.000 0.432 103 E N 0.133 120.378 120.200 0.076 0.000 2.110 103 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 103 E C 2.196 178.830 176.600 0.056 0.000 0.988 103 E CA 1.175 57.623 56.400 0.080 0.000 0.804 103 E CB -0.213 29.558 29.700 0.118 0.000 0.745 103 E HN 0.569 nan 8.360 nan 0.000 0.458 104 K N 0.825 121.257 120.400 0.054 0.000 2.097 104 K HA -0.100 4.219 4.320 -0.002 0.000 0.206 104 K C 2.363 178.985 176.600 0.037 0.000 1.049 104 K CA 1.484 57.798 56.287 0.045 0.000 0.933 104 K CB -0.147 32.378 32.500 0.041 0.000 0.717 104 K HN 0.102 nan 8.250 nan 0.000 0.442 105 S N 1.191 116.907 115.700 0.027 0.000 2.383 105 S HA -0.097 4.372 4.470 -0.002 0.000 0.227 105 S C 2.032 176.646 174.600 0.023 0.000 1.026 105 S CA 0.794 59.006 58.200 0.021 0.000 0.981 105 S CB -0.499 62.707 63.200 0.009 0.000 0.818 105 S HN 0.181 nan 8.310 nan 0.000 0.472 106 L N 1.823 123.050 121.223 0.007 0.000 2.056 106 L HA -0.079 4.260 4.340 -0.002 0.000 0.207 106 L C 2.970 179.893 176.870 0.088 0.000 1.078 106 L CA 1.633 56.478 54.840 0.008 0.000 0.749 106 L CB -0.870 41.120 42.059 -0.115 0.000 0.901 106 L HN 0.518 nan 8.230 nan 0.000 0.433 107 N N -0.238 118.511 118.700 0.082 0.000 2.104 107 N HA -0.282 4.457 4.740 -0.002 0.000 0.190 107 N C 1.984 177.540 175.510 0.077 0.000 1.024 107 N CA 1.299 54.405 53.050 0.093 0.000 0.853 107 N CB 0.139 38.669 38.487 0.071 0.000 1.008 107 N HN 0.215 nan 8.380 nan 0.000 0.424 108 Q N 0.888 120.723 119.800 0.059 0.000 2.119 108 Q HA 0.007 4.346 4.340 -0.002 0.000 0.201 108 Q C 1.797 177.831 176.000 0.058 0.000 0.972 108 Q CA 1.732 57.565 55.803 0.050 0.000 0.847 108 Q CB -0.443 28.318 28.738 0.038 0.000 0.903 108 Q HN 0.432 nan 8.270 nan 0.000 0.433 109 A N 0.016 122.876 122.820 0.066 0.000 1.902 109 A HA -0.134 4.184 4.320 -0.002 0.000 0.217 109 A C 2.102 179.734 177.584 0.081 0.000 1.181 109 A CA 1.403 53.482 52.037 0.071 0.000 0.623 109 A CB -0.767 18.282 19.000 0.082 0.000 0.818 109 A HN 0.443 nan 8.150 nan 0.000 0.443 110 L N -0.710 120.576 121.223 0.104 0.000 2.046 110 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 110 L C 2.583 179.519 176.870 0.111 0.000 1.077 110 L CA 1.167 56.068 54.840 0.103 0.000 0.747 110 L CB -0.573 41.570 42.059 0.139 0.000 0.896 110 L HN 0.371 nan 8.230 nan 0.000 0.432 111 L N -0.573 120.703 121.223 0.089 0.000 2.046 111 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 111 L C 2.277 179.205 176.870 0.097 0.000 1.077 111 L CA 1.070 55.957 54.840 0.078 0.000 0.747 111 L CB -0.649 41.435 42.059 0.041 0.000 0.896 111 L HN 0.282 nan 8.230 nan 0.000 0.432 112 D N -0.020 120.424 120.400 0.074 0.000 2.117 112 D HA -0.190 4.449 4.640 -0.002 0.000 0.197 112 D C 2.051 178.390 176.300 0.065 0.000 0.987 112 D CA 1.095 55.132 54.000 0.060 0.000 0.829 112 D CB -0.174 40.652 40.800 0.043 0.000 0.961 112 D HN 0.123 nan 8.370 nan 0.000 0.460 113 L N 0.537 121.801 121.223 0.069 0.000 2.093 113 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 113 L C 2.166 179.082 176.870 0.077 0.000 1.085 113 L CA 1.741 56.612 54.840 0.053 0.000 0.755 113 L CB -0.727 41.355 42.059 0.039 0.000 0.904 113 L HN 0.152 nan 8.230 nan 0.000 0.435 114 H N -0.331 118.760 119.070 0.035 0.000 2.353 114 H HA -0.113 4.442 4.556 -0.002 0.000 0.300 114 H C 1.936 177.284 175.328 0.032 0.000 1.090 114 H CA 1.563 57.637 56.048 0.043 0.000 1.327 114 H CB 0.223 30.014 29.762 0.048 0.000 1.383 114 H HN 0.459 nan 8.280 nan 0.000 0.508 115 A N 1.090 124.019 122.820 0.182 0.000 1.902 115 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 115 A C 2.565 180.173 177.584 0.040 0.000 1.181 115 A CA 1.399 53.506 52.037 0.116 0.000 0.623 115 A CB -0.851 18.201 19.000 0.087 0.000 0.818 115 A HN 0.414 nan 8.150 nan 0.000 0.443 116 L N 0.166 121.401 121.223 0.020 0.000 2.046 116 L HA -0.033 4.306 4.340 -0.002 0.000 0.208 116 L C 2.398 179.245 176.870 -0.038 0.000 1.077 116 L CA 2.351 57.183 54.840 -0.013 0.000 0.747 116 L CB -1.056 40.990 42.059 -0.021 0.000 0.896 116 L HN 0.301 nan 8.230 nan 0.000 0.432 117 G N -1.797 106.967 108.800 -0.061 0.000 2.418 117 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.217 117 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.217 117 G C 1.713 176.559 174.900 -0.091 0.000 1.158 117 G CA 0.973 46.018 45.100 -0.091 0.000 0.771 117 G HN 0.489 nan 8.290 nan 0.000 0.545 118 S N 0.764 116.407 115.700 -0.095 0.000 2.355 118 S HA 0.050 4.519 4.470 -0.002 0.000 0.222 118 S C 2.757 177.350 174.600 -0.012 0.000 1.031 118 S CA 1.617 59.793 58.200 -0.041 0.000 0.993 118 S CB -0.510 62.703 63.200 0.022 0.000 0.859 118 S HN 0.559 nan 8.310 nan 0.000 0.453 119 A N 0.898 123.713 122.820 -0.008 0.000 1.940 119 A HA -0.082 4.237 4.320 -0.002 0.000 0.219 119 A C 2.106 179.682 177.584 -0.014 0.000 1.176 119 A CA 1.427 53.460 52.037 -0.006 0.000 0.631 119 A CB -0.517 18.480 19.000 -0.005 0.000 0.814 119 A HN 0.609 nan 8.150 nan 0.000 0.446 120 Q N -1.555 118.230 119.800 -0.025 0.000 2.403 120 Q HA 0.337 4.676 4.340 -0.002 0.000 0.203 120 Q C 0.678 176.668 176.000 -0.016 0.000 0.932 120 Q CA 0.622 56.409 55.803 -0.028 0.000 0.945 120 Q CB -0.139 28.570 28.738 -0.047 0.000 1.045 120 Q HN 0.941 nan 8.270 nan 0.000 0.511 121 A N 2.296 125.109 122.820 -0.012 0.000 2.610 121 A HA -0.179 4.140 4.320 -0.002 0.000 0.299 121 A C -0.205 177.383 177.584 0.007 0.000 1.487 121 A CA 0.931 52.967 52.037 -0.002 0.000 0.743 121 A CB -1.655 17.348 19.000 0.004 0.000 1.070 121 A HN 0.257 nan 8.150 nan 0.000 0.439 122 D N 0.101 120.502 120.400 0.001 0.000 2.485 122 D HA 0.371 5.010 4.640 -0.002 0.000 0.256 122 D C -0.787 175.534 176.300 0.036 0.000 1.141 122 D CA -1.448 52.573 54.000 0.035 0.000 0.942 122 D CB 0.760 41.583 40.800 0.038 0.000 1.003 122 D HN 0.298 nan 8.370 nan 0.000 0.507 123 P HA -0.154 nan 4.420 nan 0.000 0.221 123 P C 1.408 178.759 177.300 0.085 0.000 1.150 123 P CA 0.703 63.830 63.100 0.046 0.000 0.800 123 P CB 0.295 32.027 31.700 0.054 0.000 0.787 124 H N 0.571 119.670 119.070 0.047 0.000 2.353 124 H HA -0.072 4.483 4.556 -0.002 0.000 0.300 124 H C 1.870 177.268 175.328 0.115 0.000 1.090 124 H CA 0.952 57.043 56.048 0.071 0.000 1.327 124 H CB -0.440 29.342 29.762 0.033 0.000 1.383 124 H HN -0.033 nan 8.280 nan 0.000 0.508 125 L N 1.454 122.795 121.223 0.197 0.000 2.017 125 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 125 L C 3.172 180.120 176.870 0.131 0.000 1.073 125 L CA 2.043 56.988 54.840 0.175 0.000 0.745 125 L CB -1.442 40.708 42.059 0.152 0.000 0.894 125 L HN 0.555 nan 8.230 nan 0.000 0.432 126 C N -0.652 118.641 119.300 -0.011 0.000 2.429 126 C HA -0.174 4.285 4.460 -0.002 0.000 0.277 126 C C 2.457 177.510 174.990 0.105 0.000 1.262 126 C CA 1.045 59.963 59.018 -0.167 0.000 1.733 126 C CB -1.100 26.317 27.740 -0.538 0.000 2.010 126 C HN 0.666 nan 8.230 nan 0.000 0.483 127 D N -0.453 119.999 120.400 0.086 0.000 2.144 127 D HA -0.145 4.494 4.640 -0.002 0.000 0.200 127 D C 1.884 178.251 176.300 0.111 0.000 0.978 127 D CA 1.296 55.349 54.000 0.088 0.000 0.833 127 D CB -0.506 40.309 40.800 0.024 0.000 0.961 127 D HN 0.598 nan 8.370 nan 0.000 0.470 128 F N 0.740 120.679 119.950 -0.018 0.000 2.126 128 F HA -0.105 4.421 4.527 -0.002 0.000 0.299 128 F C 1.783 177.767 175.800 0.307 0.000 1.096 128 F CA 1.307 59.380 58.000 0.123 0.000 1.255 128 F CB -0.213 38.802 39.000 0.026 0.000 0.997 128 F HN -0.015 nan 8.300 nan 0.000 0.479 129 L N -0.052 121.348 121.223 0.295 0.000 2.093 129 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 129 L C 2.458 179.455 176.870 0.211 0.000 1.085 129 L CA 1.612 56.604 54.840 0.253 0.000 0.755 129 L CB -0.760 41.458 42.059 0.266 0.000 0.904 129 L HN 0.170 nan 8.230 nan 0.000 0.435 130 E N 0.295 120.594 120.200 0.165 0.000 2.047 130 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 130 E C 2.241 178.824 176.600 -0.029 0.000 0.987 130 E CA 1.778 58.225 56.400 0.077 0.000 0.799 130 E CB -0.048 29.697 29.700 0.074 0.000 0.752 130 E HN 0.260 nan 8.360 nan 0.000 0.449 131 S N -0.237 115.389 115.700 -0.123 0.000 2.356 131 S HA -0.124 4.345 4.470 -0.002 0.000 0.223 131 S C 1.679 175.980 174.600 -0.498 0.000 1.032 131 S CA 1.315 59.313 58.200 -0.335 0.000 1.005 131 S CB -0.431 62.474 63.200 -0.492 0.000 0.867 131 S HN 0.437 nan 8.310 nan 0.000 0.449 132 H N -1.454 117.412 119.070 -0.341 0.000 2.563 132 H HA 0.279 4.834 4.556 -0.002 0.000 0.264 132 H C 0.747 175.577 175.328 -0.830 0.000 0.957 132 H CA 0.630 56.294 56.048 -0.641 0.000 1.173 132 H CB 0.245 29.425 29.762 -0.970 0.000 1.420 132 H HN 0.416 nan 8.280 nan 0.000 0.551 133 F N -0.886 119.011 119.950 -0.088 0.000 2.212 133 F HA 0.110 4.636 4.527 -0.001 0.000 0.262 133 F C 2.149 177.964 175.800 0.025 0.000 0.906 133 F CA -0.174 57.822 58.000 -0.005 0.000 1.127 133 F CB -0.179 38.818 39.000 -0.005 0.000 1.178 133 F HN -0.167 nan 8.300 nan 0.000 0.779 134 L N 0.645 121.991 121.223 0.206 0.000 2.046 134 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 134 L C 1.744 178.642 176.870 0.046 0.000 1.077 134 L CA 1.413 56.319 54.840 0.111 0.000 0.747 134 L CB -0.516 41.581 42.059 0.063 0.000 0.896 134 L HN 0.147 nan 8.230 nan 0.000 0.432 135 D N 0.126 120.528 120.400 0.004 0.000 2.117 135 D HA -0.169 4.470 4.640 -0.002 0.000 0.198 135 D C 2.401 178.688 176.300 -0.021 0.000 0.982 135 D CA 1.585 55.570 54.000 -0.025 0.000 0.828 135 D CB -0.148 40.616 40.800 -0.061 0.000 0.967 135 D HN 0.448 nan 8.370 nan 0.000 0.464 136 E N 1.736 121.920 120.200 -0.026 0.000 2.077 136 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 136 E C 1.925 178.536 176.600 0.018 0.000 0.989 136 E CA 1.124 57.510 56.400 -0.024 0.000 0.800 136 E CB -0.601 29.067 29.700 -0.053 0.000 0.746 136 E HN 0.163 nan 8.360 nan 0.000 0.452 137 E N 0.220 120.458 120.200 0.064 0.000 2.051 137 E HA -0.105 4.244 4.350 -0.002 0.000 0.192 137 E C 2.349 178.975 176.600 0.043 0.000 0.991 137 E CA 1.257 57.704 56.400 0.078 0.000 0.799 137 E CB -0.612 29.159 29.700 0.118 0.000 0.748 137 E HN 0.408 nan 8.360 nan 0.000 0.449 138 V N 1.599 121.530 119.914 0.028 0.000 2.287 138 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 138 V C 2.300 178.395 176.094 0.002 0.000 1.053 138 V CA 1.916 64.224 62.300 0.012 0.000 1.027 138 V CB -0.335 31.488 31.823 0.002 0.000 0.646 138 V HN 0.248 nan 8.190 nan 0.000 0.447 139 K N -0.604 119.792 120.400 -0.007 0.000 2.057 139 K HA -0.186 4.133 4.320 -0.002 0.000 0.207 139 K C 2.074 178.663 176.600 -0.017 0.000 1.049 139 K CA 1.487 57.763 56.287 -0.018 0.000 0.931 139 K CB -0.366 32.117 32.500 -0.028 0.000 0.714 139 K HN 0.286 nan 8.250 nan 0.000 0.440 140 L N 1.484 122.704 121.223 -0.006 0.000 2.056 140 L HA -0.090 4.249 4.340 -0.002 0.000 0.207 140 L C 1.895 178.777 176.870 0.021 0.000 1.078 140 L CA 1.468 56.308 54.840 0.000 0.000 0.749 140 L CB -0.202 41.856 42.059 -0.000 0.000 0.901 140 L HN 0.124 nan 8.230 nan 0.000 0.433 141 I N -0.453 120.135 120.570 0.029 0.000 2.286 141 I HA -0.279 3.890 4.170 -0.002 0.000 0.248 141 I C 2.457 178.581 176.117 0.011 0.000 1.115 141 I CA 1.284 62.606 61.300 0.037 0.000 1.392 141 I CB -0.386 37.638 38.000 0.041 0.000 1.065 141 I HN 0.256 nan 8.210 nan 0.000 0.418 142 K N 1.862 122.257 120.400 -0.007 0.000 2.026 142 K HA -0.230 4.089 4.320 -0.002 0.000 0.208 142 K C 2.050 178.612 176.600 -0.064 0.000 1.048 142 K CA 1.727 57.999 56.287 -0.026 0.000 0.929 142 K CB -0.292 32.193 32.500 -0.026 0.000 0.713 142 K HN 0.116 nan 8.250 nan 0.000 0.439 143 K N -0.116 120.230 120.400 -0.090 0.000 2.032 143 K HA -0.137 4.181 4.320 -0.002 0.000 0.209 143 K C 2.087 178.497 176.600 -0.318 0.000 1.048 143 K CA 1.936 58.091 56.287 -0.219 0.000 0.927 143 K CB -0.147 32.253 32.500 -0.167 0.000 0.712 143 K HN 0.180 nan 8.250 nan 0.000 0.441 144 M N -0.152 119.394 119.600 -0.090 0.000 2.159 144 M HA -0.089 4.390 4.480 -0.002 0.000 0.263 144 M C 2.258 178.563 176.300 0.007 0.000 1.063 144 M CA 1.713 57.022 55.300 0.016 0.000 1.110 144 M CB -0.396 32.290 32.600 0.144 0.000 1.374 144 M HN 0.403 nan 8.290 nan 0.000 0.411 145 G N 0.261 109.056 108.800 -0.008 0.000 2.418 145 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 145 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 145 G C 1.007 175.902 174.900 -0.008 0.000 1.158 145 G CA 1.055 46.155 45.100 0.000 0.000 0.771 145 G HN 0.332 nan 8.290 nan 0.000 0.545 146 D N 0.148 120.525 120.400 -0.040 0.000 2.104 146 D HA -0.079 4.560 4.640 -0.002 0.000 0.194 146 D C 2.092 178.439 176.300 0.080 0.000 0.994 146 D CA 0.994 54.987 54.000 -0.012 0.000 0.830 146 D CB -0.547 40.216 40.800 -0.062 0.000 0.959 146 D HN 0.554 nan 8.370 nan 0.000 0.452 147 H N 0.033 119.108 119.070 0.009 0.000 2.319 147 H HA -0.026 4.529 4.556 -0.002 0.000 0.299 147 H C 2.377 177.588 175.328 -0.195 0.000 1.092 147 H CA 0.368 56.408 56.048 -0.012 0.000 1.302 147 H CB -0.010 29.734 29.762 -0.029 0.000 1.373 147 H HN 0.052 nan 8.280 nan 0.000 0.497 148 L N 0.106 121.327 121.223 -0.003 0.000 2.043 148 L HA -0.228 4.111 4.340 -0.002 0.000 0.212 148 L C 2.543 179.361 176.870 -0.086 0.000 1.075 148 L CA 1.445 56.242 54.840 -0.071 0.000 0.752 148 L CB -0.458 41.594 42.059 -0.013 0.000 0.891 148 L HN 0.354 nan 8.230 nan 0.000 0.432 149 T N -0.657 113.875 114.554 -0.037 0.000 2.746 149 T HA -0.186 4.163 4.350 -0.002 0.000 0.267 149 T C 1.575 176.249 174.700 -0.043 0.000 1.039 149 T CA 1.901 63.984 62.100 -0.028 0.000 1.142 149 T CB -0.312 68.556 68.868 -0.001 0.000 0.866 149 T HN 0.379 nan 8.240 nan 0.000 0.444 150 N N 0.540 119.219 118.700 -0.035 0.000 2.142 150 N HA 0.081 4.819 4.740 -0.002 0.000 0.186 150 N C 1.781 177.184 175.510 -0.178 0.000 1.023 150 N CA 0.774 53.812 53.050 -0.020 0.000 0.852 150 N CB -0.267 38.320 38.487 0.168 0.000 0.998 150 N HN 0.322 nan 8.380 nan 0.000 0.424 151 I N 0.984 121.276 120.570 -0.464 0.000 2.163 151 I HA -0.338 3.831 4.170 -0.002 0.000 0.243 151 I C 2.177 178.164 176.117 -0.217 0.000 1.085 151 I CA 1.375 62.363 61.300 -0.521 0.000 1.347 151 I CB -0.307 37.316 38.000 -0.628 0.000 1.044 151 I HN 0.229 nan 8.210 nan 0.000 0.408 152 Q N 0.074 119.785 119.800 -0.147 0.000 2.084 152 Q HA -0.247 4.092 4.340 -0.002 0.000 0.202 152 Q C 2.336 178.308 176.000 -0.047 0.000 0.978 152 Q CA 1.488 57.247 55.803 -0.074 0.000 0.844 152 Q CB -0.225 28.483 28.738 -0.050 0.000 0.898 152 Q HN 0.358 nan 8.270 nan 0.000 0.426 153 R N 0.526 121.000 120.500 -0.042 0.000 2.120 153 R HA -0.104 4.235 4.340 -0.002 0.000 0.234 153 R C 1.687 177.982 176.300 -0.009 0.000 1.123 153 R CA 0.988 57.078 56.100 -0.016 0.000 0.975 153 R CB -0.014 30.283 30.300 -0.004 0.000 0.866 153 R HN 0.229 nan 8.270 nan 0.000 0.446 154 L N -0.130 121.082 121.223 -0.019 0.000 2.558 154 L HA 0.004 4.343 4.340 -0.002 0.000 0.225 154 L C 1.837 178.710 176.870 0.005 0.000 1.128 154 L CA -0.133 54.709 54.840 0.003 0.000 0.868 154 L CB 0.269 42.338 42.059 0.016 0.000 1.006 154 L HN 0.056 nan 8.230 nan 0.000 0.454 155 V N 0.061 119.970 119.914 -0.008 0.000 2.261 155 V HA -0.137 3.982 4.120 -0.002 0.000 0.246 155 V C 1.988 178.089 176.094 0.011 0.000 1.047 155 V CA 1.587 63.889 62.300 0.002 0.000 1.015 155 V CB -1.309 30.512 31.823 -0.003 0.000 0.642 155 V HN 0.638 nan 8.190 nan 0.000 0.446 156 G N 0.726 109.531 108.800 0.008 0.000 2.652 156 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.318 156 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.318 156 G C 1.008 175.915 174.900 0.012 0.000 1.295 156 G CA 1.457 46.564 45.100 0.011 0.000 0.999 156 G HN 1.039 nan 8.290 nan 0.000 0.548 157 S N -0.866 114.842 115.700 0.013 0.000 2.511 157 S HA 0.338 4.807 4.470 -0.002 0.000 0.214 157 S C 0.824 175.434 174.600 0.016 0.000 0.997 157 S CA 1.080 59.288 58.200 0.013 0.000 0.908 157 S CB 0.641 63.847 63.200 0.010 0.000 0.803 157 S HN 0.723 nan 8.310 nan 0.000 0.504 158 Q N 1.061 120.873 119.800 0.020 0.000 2.700 158 Q HA 0.700 5.039 4.340 -0.002 0.000 0.249 158 Q C 0.717 176.737 176.000 0.033 0.000 1.033 158 Q CA -0.120 55.697 55.803 0.024 0.000 0.804 158 Q CB 1.218 29.970 28.738 0.023 0.000 1.164 158 Q HN 0.320 nan 8.270 nan 0.000 0.500 159 A N 1.583 124.424 122.820 0.033 0.000 1.902 159 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 159 A C 1.961 179.581 177.584 0.060 0.000 1.181 159 A CA 1.938 54.000 52.037 0.042 0.000 0.623 159 A CB -0.824 18.200 19.000 0.040 0.000 0.818 159 A HN 0.759 nan 8.150 nan 0.000 0.443 160 G N -0.007 108.827 108.800 0.057 0.000 2.459 160 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.217 160 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.217 160 G C 1.512 176.469 174.900 0.094 0.000 1.183 160 G CA 1.290 46.431 45.100 0.069 0.000 0.776 160 G HN 0.551 nan 8.290 nan 0.000 0.552 161 L N 1.587 122.854 121.223 0.072 0.000 2.012 161 L HA 0.076 4.415 4.340 -0.002 0.000 0.210 161 L C 2.796 179.752 176.870 0.144 0.000 1.073 161 L CA 2.635 57.535 54.840 0.099 0.000 0.748 161 L CB -1.022 41.073 42.059 0.061 0.000 0.891 161 L HN 0.172 nan 8.230 nan 0.000 0.431 162 G N -1.415 107.446 108.800 0.102 0.000 2.422 162 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.218 162 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.218 162 G C 1.513 176.486 174.900 0.121 0.000 1.146 162 G CA 0.768 45.925 45.100 0.094 0.000 0.769 162 G HN 0.554 nan 8.290 nan 0.000 0.547 163 E N -0.817 119.458 120.200 0.126 0.000 2.072 163 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 163 E C 2.035 178.742 176.600 0.178 0.000 0.985 163 E CA 0.772 57.259 56.400 0.144 0.000 0.801 163 E CB -0.291 29.494 29.700 0.143 0.000 0.750 163 E HN 0.520 nan 8.360 nan 0.000 0.452 164 Y N 0.976 121.312 120.300 0.060 0.000 2.145 164 Y HA -0.195 4.354 4.550 -0.002 0.000 0.286 164 Y C 1.877 177.791 175.900 0.023 0.000 1.145 164 Y CA 1.673 59.794 58.100 0.035 0.000 1.148 164 Y CB -0.232 38.242 38.460 0.023 0.000 0.981 164 Y HN 0.028 nan 8.280 nan 0.000 0.507 165 L N -1.234 120.028 121.223 0.066 0.000 2.083 165 L HA -0.209 4.130 4.340 -0.002 0.000 0.209 165 L C 2.339 179.154 176.870 -0.092 0.000 1.083 165 L CA 1.506 56.317 54.840 -0.048 0.000 0.752 165 L CB -0.713 41.387 42.059 0.070 0.000 0.899 165 L HN 0.299 nan 8.230 nan 0.000 0.433 166 F N 0.928 120.794 119.950 -0.141 0.000 2.102 166 F HA -0.235 4.291 4.527 -0.001 0.000 0.298 166 F C 2.672 178.322 175.800 -0.251 0.000 1.105 166 F CA 1.790 59.681 58.000 -0.181 0.000 1.239 166 F CB -0.213 38.688 39.000 -0.165 0.000 0.991 166 F HN 0.063 nan 8.300 nan 0.000 0.474 167 E N 0.451 120.513 120.200 -0.230 0.000 2.077 167 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 167 E C 2.295 178.644 176.600 -0.419 0.000 0.989 167 E CA 1.049 57.239 56.400 -0.350 0.000 0.800 167 E CB -0.104 29.478 29.700 -0.196 0.000 0.746 167 E HN 0.314 nan 8.360 nan 0.000 0.452 168 R N -0.089 120.140 120.500 -0.452 0.000 2.073 168 R HA 0.019 4.358 4.340 -0.002 0.000 0.229 168 R C 2.485 178.588 176.300 -0.328 0.000 1.120 168 R CA 0.753 56.597 56.100 -0.427 0.000 0.967 168 R CB -0.370 29.586 30.300 -0.572 0.000 0.862 168 R HN 0.297 nan 8.270 nan 0.000 0.436 169 L N -0.844 120.181 121.223 -0.331 0.000 2.556 169 L HA 0.109 4.448 4.340 -0.002 0.000 0.226 169 L C 1.605 178.289 176.870 -0.309 0.000 1.089 169 L CA 0.509 55.196 54.840 -0.256 0.000 0.864 169 L CB 0.196 42.153 42.059 -0.170 0.000 1.067 169 L HN 0.070 nan 8.230 nan 0.000 0.477 170 T N -0.425 113.815 114.554 -0.523 0.000 3.071 170 T HA 0.273 4.622 4.350 -0.002 0.000 0.239 170 T C 0.832 175.184 174.700 -0.580 0.000 0.997 170 T CA 0.123 61.855 62.100 -0.613 0.000 1.134 170 T CB 0.356 68.594 68.868 -1.050 0.000 0.928 170 T HN -0.087 nan 8.240 nan 0.000 0.453 171 L N 1.495 122.301 121.223 -0.694 0.000 2.416 171 L HA 0.547 4.886 4.340 -0.002 0.000 0.262 171 L C 0.999 177.703 176.870 -0.277 0.000 1.093 171 L CA -0.923 53.618 54.840 -0.498 0.000 0.801 171 L CB 0.119 41.835 42.059 -0.572 0.000 1.191 171 L HN 0.289 nan 8.230 nan 0.000 0.459 172 K N 0.000 120.309 120.400 -0.151 0.000 2.780 172 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 172 K CA 0.000 56.260 56.287 -0.044 0.000 0.838 172 K CB 0.000 32.547 32.500 0.079 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543