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 3bvi_1_B DATA FIRST_RESID 0 DATA SEQUENCE PMLSKDIIKL LNEQVNKEMN SSNLYMSMSS WCYTHSLDGA GLFLFDHAAE DATA SEQUENCE EYEHAKKLII FLNENNVPVQ LTSISAPEHK FEGLTQIFQK AYEHEQHISE DATA SEQUENCE SINNIVDHAI KSKDHATFNF LQWYVAEQHE EEVLFKDILD KIELIGNENH DATA SEQUENCE GLYLADQYVK GIAKSRKXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XDQSHH 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 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.267 177.300 -0.055 0.000 1.155 0 P CA 0.000 63.063 63.100 -0.062 0.000 0.800 0 P CB 0.000 31.669 31.700 -0.051 0.000 0.726 1 M N 0.278 119.830 119.600 -0.079 0.000 2.556 1 M HA 0.197 4.678 4.480 0.001 0.000 0.245 1 M C 0.239 176.510 176.300 -0.049 0.000 1.128 1 M CA 0.679 55.940 55.300 -0.065 0.000 1.069 1 M CB 0.131 32.675 32.600 -0.093 0.000 1.469 1 M HN 0.206 nan 8.290 nan 0.000 0.494 2 L N -0.349 120.843 121.223 -0.052 0.000 2.334 2 L HA 0.436 4.777 4.340 0.001 0.000 0.270 2 L C 0.632 177.505 176.870 0.006 0.000 1.018 2 L CA -0.941 53.891 54.840 -0.013 0.000 0.811 2 L CB 1.706 43.755 42.059 -0.016 0.000 1.271 2 L HN 0.095 nan 8.230 nan 0.000 0.443 3 S N -0.082 115.638 115.700 0.032 0.000 2.603 3 S HA 0.199 4.669 4.470 0.001 0.000 0.268 3 S C 0.740 175.356 174.600 0.026 0.000 1.317 3 S CA -0.656 57.566 58.200 0.036 0.000 1.012 3 S CB 1.321 64.558 63.200 0.062 0.000 0.926 3 S HN 0.598 nan 8.310 nan 0.000 0.539 4 K N 0.614 121.027 120.400 0.021 0.000 2.063 4 K HA -0.158 4.162 4.320 0.001 0.000 0.208 4 K C 1.304 177.898 176.600 -0.009 0.000 1.048 4 K CA 1.974 58.265 56.287 0.006 0.000 0.928 4 K CB -0.377 32.127 32.500 0.008 0.000 0.713 4 K HN 0.628 nan 8.250 nan 0.000 0.442 5 D N 0.787 121.183 120.400 -0.008 0.000 2.097 5 D HA -0.129 4.512 4.640 0.001 0.000 0.195 5 D C 1.874 178.091 176.300 -0.138 0.000 0.989 5 D CA 0.842 54.783 54.000 -0.098 0.000 0.827 5 D CB -0.106 40.631 40.800 -0.105 0.000 0.966 5 D HN 0.057 nan 8.370 nan 0.000 0.456 6 I N 0.849 121.396 120.570 -0.038 0.000 2.226 6 I HA -0.180 3.991 4.170 0.001 0.000 0.245 6 I C 2.458 178.583 176.117 0.014 0.000 1.100 6 I CA 0.718 62.023 61.300 0.008 0.000 1.374 6 I CB -0.754 37.301 38.000 0.093 0.000 1.057 6 I HN 0.059 nan 8.210 nan 0.000 0.413 7 I N 0.571 121.146 120.570 0.009 0.000 2.163 7 I HA -0.346 3.825 4.170 0.001 0.000 0.243 7 I C 2.687 178.801 176.117 -0.004 0.000 1.085 7 I CA 1.419 62.722 61.300 0.005 0.000 1.347 7 I CB -0.414 37.582 38.000 -0.007 0.000 1.044 7 I HN 0.234 nan 8.210 nan 0.000 0.408 8 K N 1.258 121.644 120.400 -0.023 0.000 2.026 8 K HA -0.184 4.137 4.320 0.001 0.000 0.208 8 K C 2.183 178.768 176.600 -0.025 0.000 1.048 8 K CA 1.524 57.795 56.287 -0.027 0.000 0.929 8 K CB -0.126 32.348 32.500 -0.043 0.000 0.713 8 K HN 0.281 nan 8.250 nan 0.000 0.439 9 L N 0.869 122.064 121.223 -0.046 0.000 2.093 9 L HA -0.173 4.168 4.340 0.001 0.000 0.208 9 L C 2.420 179.294 176.870 0.008 0.000 1.085 9 L CA 0.856 55.675 54.840 -0.036 0.000 0.755 9 L CB -0.300 41.715 42.059 -0.073 0.000 0.904 9 L HN 0.207 nan 8.230 nan 0.000 0.435 10 L N -0.622 120.619 121.223 0.029 0.000 2.156 10 L HA -0.131 4.209 4.340 0.001 0.000 0.208 10 L C 2.353 179.251 176.870 0.048 0.000 1.095 10 L CA 0.724 55.600 54.840 0.061 0.000 0.770 10 L CB -0.495 41.629 42.059 0.108 0.000 0.914 10 L HN 0.339 nan 8.230 nan 0.000 0.439 11 N N 0.125 118.843 118.700 0.030 0.000 2.188 11 N HA -0.167 4.573 4.740 0.001 0.000 0.184 11 N C 1.694 177.220 175.510 0.028 0.000 1.018 11 N CA 1.130 54.195 53.050 0.025 0.000 0.858 11 N CB 0.049 38.544 38.487 0.013 0.000 0.989 11 N HN 0.419 nan 8.380 nan 0.000 0.426 12 E N 0.559 120.773 120.200 0.023 0.000 2.085 12 E HA -0.228 4.122 4.350 0.001 0.000 0.194 12 E C 1.810 178.436 176.600 0.044 0.000 0.994 12 E CA 0.999 57.417 56.400 0.030 0.000 0.801 12 E CB -0.002 29.709 29.700 0.019 0.000 0.743 12 E HN 0.201 nan 8.360 nan 0.000 0.453 13 Q N 0.436 120.263 119.800 0.045 0.000 2.172 13 Q HA -0.094 4.246 4.340 0.001 0.000 0.200 13 Q C 1.999 178.042 176.000 0.072 0.000 0.964 13 Q CA 0.846 56.688 55.803 0.065 0.000 0.855 13 Q CB 0.067 28.854 28.738 0.083 0.000 0.918 13 Q HN 0.093 nan 8.270 nan 0.000 0.444 14 V N 1.179 121.124 119.914 0.052 0.000 2.261 14 V HA -0.280 3.841 4.120 0.001 0.000 0.246 14 V C 1.908 178.036 176.094 0.058 0.000 1.047 14 V CA 2.081 64.406 62.300 0.042 0.000 1.015 14 V CB -0.649 31.191 31.823 0.028 0.000 0.642 14 V HN 0.486 nan 8.190 nan 0.000 0.446 15 N N -0.114 118.621 118.700 0.058 0.000 2.244 15 N HA -0.147 4.593 4.740 0.001 0.000 0.183 15 N C 1.845 177.408 175.510 0.089 0.000 1.016 15 N CA 1.062 54.152 53.050 0.067 0.000 0.866 15 N CB -0.153 38.367 38.487 0.054 0.000 0.980 15 N HN 0.533 nan 8.380 nan 0.000 0.430 16 K N 1.102 121.560 120.400 0.098 0.000 2.026 16 K HA -0.077 4.243 4.320 0.001 0.000 0.208 16 K C 1.690 178.385 176.600 0.159 0.000 1.048 16 K CA 0.841 57.206 56.287 0.130 0.000 0.929 16 K CB 0.053 32.619 32.500 0.111 0.000 0.713 16 K HN 0.153 nan 8.250 nan 0.000 0.439 17 E N 0.562 120.852 120.200 0.150 0.000 2.110 17 E HA -0.146 4.205 4.350 0.001 0.000 0.193 17 E C 1.978 178.677 176.600 0.164 0.000 0.988 17 E CA 1.152 57.658 56.400 0.176 0.000 0.804 17 E CB -0.087 29.712 29.700 0.164 0.000 0.745 17 E HN 0.365 nan 8.360 nan 0.000 0.458 18 M N 0.316 119.999 119.600 0.139 0.000 2.156 18 M HA -0.132 4.348 4.480 0.001 0.000 0.264 18 M C 1.841 178.220 176.300 0.131 0.000 1.067 18 M CA 1.163 56.555 55.300 0.153 0.000 1.131 18 M CB -0.257 32.426 32.600 0.138 0.000 1.368 18 M HN 0.023 nan 8.290 nan 0.000 0.416 19 N N -0.228 118.542 118.700 0.118 0.000 2.120 19 N HA -0.169 4.572 4.740 0.001 0.000 0.188 19 N C 1.781 177.343 175.510 0.087 0.000 1.024 19 N CA 1.711 54.818 53.050 0.095 0.000 0.852 19 N CB -0.134 38.411 38.487 0.097 0.000 1.003 19 N HN 0.195 nan 8.380 nan 0.000 0.424 20 S N -0.363 115.432 115.700 0.158 0.000 2.356 20 S HA -0.150 4.320 4.470 0.001 0.000 0.223 20 S C 2.068 176.776 174.600 0.180 0.000 1.032 20 S CA 1.576 59.887 58.200 0.186 0.000 1.005 20 S CB -0.647 62.835 63.200 0.471 0.000 0.867 20 S HN 0.328 nan 8.310 nan 0.000 0.449 21 S N 1.494 117.312 115.700 0.196 0.000 2.372 21 S HA -0.173 4.298 4.470 0.001 0.000 0.227 21 S C 1.824 176.490 174.600 0.110 0.000 1.044 21 S CA 1.929 60.224 58.200 0.158 0.000 1.050 21 S CB -0.868 62.410 63.200 0.131 0.000 0.901 21 S HN 0.677 nan 8.310 nan 0.000 0.447 22 N N 1.112 119.857 118.700 0.074 0.000 2.244 22 N HA -0.018 4.722 4.740 0.001 0.000 0.183 22 N C 1.546 177.079 175.510 0.039 0.000 1.016 22 N CA 0.838 53.920 53.050 0.054 0.000 0.866 22 N CB -0.715 37.800 38.487 0.048 0.000 0.980 22 N HN 0.358 nan 8.380 nan 0.000 0.430 23 L N 0.012 121.212 121.223 -0.039 0.000 2.012 23 L HA -0.143 4.197 4.340 0.001 0.000 0.210 23 L C 1.594 178.371 176.870 -0.156 0.000 1.073 23 L CA 1.676 56.428 54.840 -0.148 0.000 0.748 23 L CB -0.899 40.919 42.059 -0.402 0.000 0.891 23 L HN 0.108 nan 8.230 nan 0.000 0.431 24 Y N -1.382 118.909 120.300 -0.015 0.000 2.274 24 Y HA -0.216 4.335 4.550 0.002 0.000 0.290 24 Y C 2.477 178.411 175.900 0.058 0.000 1.145 24 Y CA 1.259 59.369 58.100 0.017 0.000 1.203 24 Y CB -0.481 38.025 38.460 0.076 0.000 0.984 24 Y HN 0.166 nan 8.280 nan 0.000 0.533 25 M N -1.149 118.568 119.600 0.194 0.000 2.117 25 M HA -0.205 4.276 4.480 0.001 0.000 0.262 25 M C 2.519 178.952 176.300 0.222 0.000 1.065 25 M CA 1.503 56.919 55.300 0.194 0.000 1.114 25 M CB -1.412 31.265 32.600 0.128 0.000 1.361 25 M HN 0.222 nan 8.290 nan 0.000 0.408 26 S N 0.159 115.973 115.700 0.191 0.000 2.368 26 S HA -0.115 4.356 4.470 0.001 0.000 0.225 26 S C 1.986 176.750 174.600 0.274 0.000 1.030 26 S CA 1.193 59.553 58.200 0.266 0.000 0.999 26 S CB -0.032 63.344 63.200 0.293 0.000 0.844 26 S HN 0.417 nan 8.310 nan 0.000 0.459 27 M N 0.597 120.226 119.600 0.049 0.000 2.086 27 M HA -0.081 4.400 4.480 0.001 0.000 0.261 27 M C 2.587 178.933 176.300 0.077 0.000 1.067 27 M CA 1.671 56.826 55.300 -0.242 0.000 1.116 27 M CB -0.649 31.727 32.600 -0.373 0.000 1.348 27 M HN 0.430 nan 8.290 nan 0.000 0.407 28 S N -0.230 115.598 115.700 0.214 0.000 2.359 28 S HA -0.197 4.274 4.470 0.001 0.000 0.224 28 S C 2.076 176.930 174.600 0.424 0.000 1.035 28 S CA 2.101 60.495 58.200 0.324 0.000 1.018 28 S CB -0.357 63.109 63.200 0.442 0.000 0.876 28 S HN 0.504 nan 8.310 nan 0.000 0.448 29 S N -0.748 115.202 115.700 0.417 0.000 2.382 29 S HA -0.143 4.328 4.470 0.001 0.000 0.228 29 S C 1.433 176.279 174.600 0.411 0.000 1.027 29 S CA 1.477 59.922 58.200 0.408 0.000 0.991 29 S CB -0.720 62.667 63.200 0.312 0.000 0.823 29 S HN 0.785 nan 8.310 nan 0.000 0.469 30 W N 1.304 122.753 121.300 0.248 0.000 2.333 30 W HA -0.205 4.455 4.660 0.001 0.000 0.316 30 W C 2.580 179.262 176.519 0.271 0.000 1.215 30 W CA 1.779 59.284 57.345 0.266 0.000 1.278 30 W CB -0.894 28.659 29.460 0.155 0.000 1.154 30 W HN 0.341 nan 8.180 nan 0.000 0.486 31 C N -0.881 118.735 119.300 0.526 0.000 2.413 31 C HA -0.244 4.217 4.460 0.001 0.000 0.276 31 C C 2.455 177.543 174.990 0.163 0.000 1.236 31 C CA 1.222 60.448 59.018 0.347 0.000 1.735 31 C CB -1.788 26.084 27.740 0.219 0.000 2.031 31 C HN 0.427 nan 8.230 nan 0.000 0.474 32 Y N 1.232 121.637 120.300 0.175 0.000 2.274 32 Y HA -0.201 4.350 4.550 0.001 0.000 0.290 32 Y C 2.811 178.726 175.900 0.026 0.000 1.145 32 Y CA 1.731 59.887 58.100 0.095 0.000 1.203 32 Y CB -0.353 38.157 38.460 0.084 0.000 0.984 32 Y HN 0.513 nan 8.280 nan 0.000 0.533 33 T N -3.967 110.681 114.554 0.156 0.000 3.129 33 T HA -0.016 4.335 4.350 0.001 0.000 0.251 33 T C 0.705 175.201 174.700 -0.340 0.000 1.117 33 T CA 0.591 62.654 62.100 -0.063 0.000 1.034 33 T CB -0.197 68.621 68.868 -0.084 0.000 0.968 33 T HN 0.409 nan 8.240 nan 0.000 0.526 34 H N 0.921 119.843 119.070 -0.247 0.000 2.510 34 H HA 0.381 4.938 4.556 0.001 0.000 0.266 34 H C 0.315 175.582 175.328 -0.102 0.000 1.146 34 H CA -0.081 55.782 56.048 -0.309 0.000 0.993 34 H CB 0.477 29.783 29.762 -0.760 0.000 1.727 34 H HN 0.328 nan 8.280 nan 0.000 0.590 35 S N 0.528 116.247 115.700 0.032 0.000 3.382 35 S HA -0.173 4.298 4.470 0.001 0.000 0.293 35 S C 0.458 175.114 174.600 0.092 0.000 1.262 35 S CA 0.349 58.588 58.200 0.065 0.000 0.969 35 S CB -1.738 61.494 63.200 0.054 0.000 1.136 35 S HN 0.414 nan 8.310 nan 0.000 0.635 36 L N 2.196 123.471 121.223 0.088 0.000 2.719 36 L HA 0.257 4.598 4.340 0.001 0.000 0.236 36 L C 1.393 178.228 176.870 -0.059 0.000 1.221 36 L CA -0.343 54.539 54.840 0.070 0.000 1.048 36 L CB 0.269 42.418 42.059 0.151 0.000 1.364 36 L HN 0.274 nan 8.230 nan 0.000 0.447 37 D N 0.133 120.493 120.400 -0.066 0.000 2.269 37 D HA -0.124 4.517 4.640 0.001 0.000 0.208 37 D C 1.691 177.874 176.300 -0.195 0.000 0.963 37 D CA 1.027 54.895 54.000 -0.220 0.000 0.864 37 D CB 0.264 41.115 40.800 0.084 0.000 0.936 37 D HN 0.405 nan 8.370 nan 0.000 0.505 38 G N 1.188 109.948 108.800 -0.067 0.000 2.433 38 G HA2 -0.151 3.810 3.960 0.001 0.000 0.216 38 G HA3 -0.151 3.810 3.960 0.001 0.000 0.216 38 G C 1.850 176.752 174.900 0.004 0.000 1.186 38 G CA 1.583 46.664 45.100 -0.031 0.000 0.779 38 G HN 0.481 nan 8.290 nan 0.000 0.543 39 A N 0.804 123.634 122.820 0.017 0.000 1.930 39 A HA 0.197 4.517 4.320 0.001 0.000 0.217 39 A C 2.690 180.351 177.584 0.128 0.000 1.175 39 A CA 1.978 54.109 52.037 0.156 0.000 0.627 39 A CB -1.040 18.102 19.000 0.236 0.000 0.815 39 A HN 0.544 nan 8.150 nan 0.000 0.443 40 G N 0.154 108.845 108.800 -0.181 0.000 2.476 40 G HA2 -0.225 3.735 3.960 0.001 0.000 0.218 40 G HA3 -0.225 3.735 3.960 0.001 0.000 0.218 40 G C 1.508 176.316 174.900 -0.153 0.000 1.164 40 G CA 1.370 46.149 45.100 -0.536 0.000 0.768 40 G HN 0.546 nan 8.290 nan 0.000 0.560 41 L N -0.441 120.727 121.223 -0.092 0.000 2.027 41 L HA 0.148 4.489 4.340 0.001 0.000 0.206 41 L C 2.480 179.508 176.870 0.264 0.000 1.074 41 L CA 1.758 56.718 54.840 0.201 0.000 0.745 41 L CB -0.767 41.384 42.059 0.152 0.000 0.898 41 L HN 0.219 nan 8.230 nan 0.000 0.433 42 F N -0.124 119.883 119.950 0.094 0.000 2.091 42 F HA -0.275 4.253 4.527 0.001 0.000 0.299 42 F C 2.037 177.928 175.800 0.152 0.000 1.103 42 F CA 2.159 60.215 58.000 0.093 0.000 1.228 42 F CB -0.281 38.750 39.000 0.052 0.000 0.984 42 F HN 0.080 nan 8.300 nan 0.000 0.477 43 L N -1.265 120.146 121.223 0.313 0.000 2.156 43 L HA -0.151 4.189 4.340 0.001 0.000 0.208 43 L C 2.353 179.353 176.870 0.218 0.000 1.095 43 L CA 1.084 56.077 54.840 0.255 0.000 0.770 43 L CB -0.832 41.427 42.059 0.334 0.000 0.914 43 L HN 0.243 nan 8.230 nan 0.000 0.439 44 F N 1.449 121.489 119.950 0.150 0.000 2.075 44 F HA -0.264 4.263 4.527 0.001 0.000 0.297 44 F C 2.162 177.989 175.800 0.044 0.000 1.113 44 F CA 1.858 59.943 58.000 0.141 0.000 1.218 44 F CB -0.130 39.000 39.000 0.217 0.000 0.984 44 F HN 0.086 nan 8.300 nan 0.000 0.472 45 D N -1.013 119.494 120.400 0.179 0.000 2.144 45 D HA -0.211 4.429 4.640 0.001 0.000 0.199 45 D C 1.997 178.195 176.300 -0.170 0.000 0.984 45 D CA 1.681 55.681 54.000 -0.001 0.000 0.834 45 D CB -0.593 40.225 40.800 0.031 0.000 0.955 45 D HN 0.459 nan 8.370 nan 0.000 0.465 46 H N 0.544 119.408 119.070 -0.344 0.000 2.357 46 H HA 0.053 4.609 4.556 0.001 0.000 0.301 46 H C 1.886 177.029 175.328 -0.307 0.000 1.082 46 H CA 1.842 57.650 56.048 -0.400 0.000 1.342 46 H CB -0.153 29.274 29.762 -0.559 0.000 1.389 46 H HN 0.047 nan 8.280 nan 0.000 0.511 47 A N 0.879 123.548 122.820 -0.252 0.000 1.883 47 A HA -0.154 4.166 4.320 0.001 0.000 0.217 47 A C 2.629 180.060 177.584 -0.255 0.000 1.186 47 A CA 2.045 53.977 52.037 -0.176 0.000 0.624 47 A CB -1.461 17.483 19.000 -0.094 0.000 0.822 47 A HN 0.608 nan 8.150 nan 0.000 0.444 48 A N -0.751 121.855 122.820 -0.357 0.000 1.933 48 A HA -0.154 4.166 4.320 0.001 0.000 0.218 48 A C 1.975 179.449 177.584 -0.183 0.000 1.175 48 A CA 2.177 54.043 52.037 -0.284 0.000 0.628 48 A CB -0.440 18.363 19.000 -0.327 0.000 0.814 48 A HN 0.512 nan 8.150 nan 0.000 0.444 49 E N 0.129 120.164 120.200 -0.276 0.000 2.107 49 E HA -0.125 4.225 4.350 0.001 0.000 0.191 49 E C 1.926 178.186 176.600 -0.567 0.000 0.982 49 E CA 1.154 57.340 56.400 -0.357 0.000 0.809 49 E CB -0.148 29.351 29.700 -0.335 0.000 0.756 49 E HN 0.544 nan 8.360 nan 0.000 0.459 50 E N -0.434 119.479 120.200 -0.479 0.000 2.085 50 E HA -0.221 4.129 4.350 0.001 0.000 0.194 50 E C 1.942 178.494 176.600 -0.079 0.000 0.994 50 E CA 1.051 57.283 56.400 -0.280 0.000 0.801 50 E CB -0.567 29.076 29.700 -0.095 0.000 0.743 50 E HN 0.442 nan 8.360 nan 0.000 0.453 51 Y N 2.192 122.400 120.300 -0.155 0.000 2.242 51 Y HA -0.160 4.390 4.550 0.001 0.000 0.291 51 Y C 2.099 177.967 175.900 -0.054 0.000 1.137 51 Y CA 1.446 59.501 58.100 -0.074 0.000 1.181 51 Y CB 0.173 38.583 38.460 -0.083 0.000 0.989 51 Y HN -0.067 nan 8.280 nan 0.000 0.527 52 E N -0.372 119.787 120.200 -0.068 0.000 2.110 52 E HA -0.241 4.109 4.350 0.001 0.000 0.193 52 E C 1.988 178.581 176.600 -0.011 0.000 0.988 52 E CA 1.856 58.203 56.400 -0.087 0.000 0.804 52 E CB -0.644 29.014 29.700 -0.069 0.000 0.745 52 E HN 0.757 nan 8.360 nan 0.000 0.458 53 H N 0.508 119.588 119.070 0.015 0.000 2.321 53 H HA -0.065 4.491 4.556 0.001 0.000 0.300 53 H C 2.158 177.461 175.328 -0.041 0.000 1.087 53 H CA 0.901 56.997 56.048 0.079 0.000 1.319 53 H CB 0.029 29.873 29.762 0.137 0.000 1.379 53 H HN 0.199 nan 8.280 nan 0.000 0.501 54 A N 1.627 124.457 122.820 0.017 0.000 1.908 54 A HA -0.216 4.104 4.320 0.001 0.000 0.218 54 A C 2.145 179.641 177.584 -0.146 0.000 1.181 54 A CA 1.703 53.688 52.037 -0.087 0.000 0.627 54 A CB -0.318 18.592 19.000 -0.150 0.000 0.818 54 A HN 0.329 nan 8.150 nan 0.000 0.445 55 K N -0.345 119.896 120.400 -0.264 0.000 2.097 55 K HA -0.133 4.188 4.320 0.001 0.000 0.206 55 K C 2.043 178.611 176.600 -0.053 0.000 1.049 55 K CA 1.607 57.769 56.287 -0.209 0.000 0.933 55 K CB -0.180 32.169 32.500 -0.252 0.000 0.717 55 K HN 0.433 nan 8.250 nan 0.000 0.442 56 K N 0.795 121.200 120.400 0.008 0.000 2.148 56 K HA -0.050 4.271 4.320 0.001 0.000 0.204 56 K C 2.072 178.855 176.600 0.305 0.000 1.050 56 K CA 0.827 57.178 56.287 0.105 0.000 0.942 56 K CB -0.018 32.465 32.500 -0.027 0.000 0.724 56 K HN 0.072 nan 8.250 nan 0.000 0.446 57 L N 0.530 121.890 121.223 0.228 0.000 2.072 57 L HA -0.138 4.203 4.340 0.001 0.000 0.205 57 L C 2.227 179.180 176.870 0.137 0.000 1.079 57 L CA 0.986 55.962 54.840 0.226 0.000 0.752 57 L CB -0.370 41.738 42.059 0.082 0.000 0.906 57 L HN 0.131 nan 8.230 nan 0.000 0.436 58 I N 0.045 120.648 120.570 0.055 0.000 2.208 58 I HA -0.327 3.844 4.170 0.001 0.000 0.245 58 I C 2.420 178.541 176.117 0.008 0.000 1.097 58 I CA 1.574 62.881 61.300 0.013 0.000 1.363 58 I CB -0.218 37.766 38.000 -0.026 0.000 1.051 58 I HN 0.168 nan 8.210 nan 0.000 0.413 59 I N -0.142 120.445 120.570 0.028 0.000 2.163 59 I HA -0.336 3.834 4.170 0.001 0.000 0.243 59 I C 2.477 178.588 176.117 -0.009 0.000 1.085 59 I CA 1.544 62.852 61.300 0.014 0.000 1.347 59 I CB -0.422 37.599 38.000 0.035 0.000 1.044 59 I HN 0.147 nan 8.210 nan 0.000 0.408 60 F N 1.518 121.353 119.950 -0.191 0.000 2.134 60 F HA -0.211 4.317 4.527 0.001 0.000 0.299 60 F C 2.197 177.835 175.800 -0.271 0.000 1.097 60 F CA 1.642 59.389 58.000 -0.422 0.000 1.264 60 F CB -0.298 38.078 39.000 -1.041 0.000 1.001 60 F HN -0.113 nan 8.300 nan 0.000 0.479 61 L N -0.007 121.125 121.223 -0.152 0.000 2.017 61 L HA -0.285 4.056 4.340 0.001 0.000 0.208 61 L C 2.343 179.095 176.870 -0.198 0.000 1.073 61 L CA 1.428 56.157 54.840 -0.185 0.000 0.745 61 L CB -0.998 41.026 42.059 -0.058 0.000 0.894 61 L HN 0.137 nan 8.230 nan 0.000 0.432 62 N N 0.479 119.099 118.700 -0.134 0.000 2.061 62 N HA -0.245 4.495 4.740 0.001 0.000 0.193 62 N C 1.701 177.123 175.510 -0.147 0.000 1.030 62 N CA 1.879 54.861 53.050 -0.112 0.000 0.856 62 N CB -0.398 38.047 38.487 -0.071 0.000 1.023 62 N HN 0.565 nan 8.380 nan 0.000 0.424 63 E N 0.097 120.185 120.200 -0.188 0.000 2.204 63 E HA -0.094 4.257 4.350 0.001 0.000 0.195 63 E C 0.604 177.051 176.600 -0.254 0.000 0.990 63 E CA 0.899 57.181 56.400 -0.197 0.000 0.821 63 E CB -0.209 29.383 29.700 -0.181 0.000 0.750 63 E HN 0.275 nan 8.360 nan 0.000 0.477 64 N N 0.938 119.422 118.700 -0.360 0.000 2.314 64 N HA 0.009 4.749 4.740 0.001 0.000 0.200 64 N C -0.431 174.955 175.510 -0.206 0.000 1.135 64 N CA 0.178 53.028 53.050 -0.334 0.000 0.835 64 N CB 0.192 38.373 38.487 -0.511 0.000 0.989 64 N HN 0.129 nan 8.380 nan 0.000 0.478 65 N N 0.010 118.611 118.700 -0.165 0.000 2.735 65 N HA -0.146 4.595 4.740 0.001 0.000 0.248 65 N C -1.177 174.269 175.510 -0.106 0.000 1.083 65 N CA 0.409 53.389 53.050 -0.117 0.000 0.703 65 N CB -1.375 37.052 38.487 -0.101 0.000 1.005 65 N HN -0.009 nan 8.380 nan 0.000 0.550 66 V N 0.679 120.521 119.914 -0.121 0.000 2.383 66 V HA 0.373 4.494 4.120 0.001 0.000 0.275 66 V C -1.801 174.253 176.094 -0.067 0.000 1.036 66 V CA -1.434 60.812 62.300 -0.091 0.000 0.889 66 V CB 1.549 33.312 31.823 -0.100 0.000 0.985 66 V HN -0.015 nan 8.190 nan 0.000 0.459 67 P HA 0.144 nan 4.420 nan 0.000 0.267 67 P C -0.497 176.787 177.300 -0.026 0.000 1.205 67 P CA -0.037 63.042 63.100 -0.035 0.000 0.765 67 P CB 0.537 32.220 31.700 -0.028 0.000 0.828 68 V N 4.284 124.185 119.914 -0.021 0.000 2.461 68 V HA 0.168 4.288 4.120 0.001 0.000 0.275 68 V C 0.555 176.647 176.094 -0.003 0.000 1.047 68 V CA -0.034 62.260 62.300 -0.010 0.000 0.955 68 V CB 0.785 32.602 31.823 -0.009 0.000 0.988 68 V HN 0.513 nan 8.190 nan 0.000 0.471 69 Q N 4.997 124.798 119.800 0.002 0.000 2.431 69 Q HA 0.487 4.827 4.340 0.001 0.000 0.249 69 Q C -1.286 174.722 176.000 0.013 0.000 1.025 69 Q CA -0.403 55.403 55.803 0.006 0.000 0.835 69 Q CB 0.906 29.646 28.738 0.004 0.000 1.207 69 Q HN 0.741 nan 8.270 nan 0.000 0.490 70 L N 4.040 125.273 121.223 0.016 0.000 2.265 70 L HA 0.413 4.753 4.340 0.001 0.000 0.288 70 L C 0.663 177.548 176.870 0.025 0.000 1.058 70 L CA -0.512 54.343 54.840 0.025 0.000 0.809 70 L CB 1.142 43.219 42.059 0.029 0.000 1.179 70 L HN 0.702 nan 8.230 nan 0.000 0.429 71 T N -0.529 114.042 114.554 0.028 0.000 2.884 71 T HA 0.359 4.710 4.350 0.001 0.000 0.277 71 T C 0.378 175.095 174.700 0.029 0.000 0.976 71 T CA -0.773 61.342 62.100 0.026 0.000 0.956 71 T CB 1.307 70.190 68.868 0.026 0.000 1.113 71 T HN 0.435 nan 8.240 nan 0.000 0.554 72 S N 1.223 116.938 115.700 0.025 0.000 2.549 72 S HA 0.291 4.761 4.470 0.001 0.000 0.286 72 S C 0.186 174.805 174.600 0.031 0.000 1.314 72 S CA -0.679 57.536 58.200 0.025 0.000 1.062 72 S CB -0.252 62.960 63.200 0.019 0.000 0.865 72 S HN 0.498 nan 8.310 nan 0.000 0.498 73 I N 2.744 123.335 120.570 0.035 0.000 2.365 73 I HA 0.198 4.368 4.170 0.001 0.000 0.291 73 I C 0.798 176.934 176.117 0.032 0.000 1.004 73 I CA -0.387 60.938 61.300 0.042 0.000 1.311 73 I CB 0.807 38.838 38.000 0.052 0.000 1.401 73 I HN 0.492 nan 8.210 nan 0.000 0.491 74 S N 4.394 120.113 115.700 0.032 0.000 2.568 74 S HA 0.288 4.759 4.470 0.001 0.000 0.282 74 S C 0.573 175.185 174.600 0.021 0.000 1.338 74 S CA -0.684 57.529 58.200 0.022 0.000 1.045 74 S CB 0.665 63.876 63.200 0.019 0.000 0.873 74 S HN 0.745 nan 8.310 nan 0.000 0.516 75 A N 4.581 127.409 122.820 0.013 0.000 2.522 75 A HA 0.393 4.714 4.320 0.001 0.000 0.256 75 A C -1.475 176.123 177.584 0.022 0.000 1.086 75 A CA -1.038 51.007 52.037 0.013 0.000 0.763 75 A CB -0.667 18.330 19.000 -0.005 0.000 1.024 75 A HN 0.590 nan 8.150 nan 0.000 0.502 76 P HA 0.230 nan 4.420 nan 0.000 0.274 76 P C -0.198 177.149 177.300 0.078 0.000 1.237 76 P CA -0.459 62.670 63.100 0.048 0.000 0.793 76 P CB 0.516 32.257 31.700 0.069 0.000 0.977 77 E N 1.044 121.270 120.200 0.043 0.000 2.502 77 E HA -0.132 4.218 4.350 0.001 0.000 0.261 77 E C 0.914 177.506 176.600 -0.012 0.000 0.974 77 E CA 0.584 56.956 56.400 -0.046 0.000 0.936 77 E CB 0.091 29.652 29.700 -0.233 0.000 0.926 77 E HN 0.508 nan 8.360 nan 0.000 0.459 78 H N 2.966 121.903 119.070 -0.222 0.000 3.058 78 H HA 0.332 4.888 4.556 0.001 0.000 0.258 78 H C -0.311 174.935 175.328 -0.136 0.000 1.015 78 H CA -0.210 55.816 56.048 -0.037 0.000 1.210 78 H CB 0.354 30.144 29.762 0.048 0.000 1.481 78 H HN 0.217 nan 8.280 nan 0.000 0.492 79 K N 1.092 120.886 120.400 -1.011 0.000 2.240 79 K HA 0.408 4.729 4.320 0.001 0.000 0.271 79 K C -1.433 174.579 176.600 -0.979 0.000 1.018 79 K CA -0.463 55.402 56.287 -0.703 0.000 0.874 79 K CB 1.473 33.607 32.500 -0.611 0.000 1.098 79 K HN -0.050 nan 8.250 nan 0.000 0.458 80 F N 0.224 119.978 119.950 -0.327 0.000 2.603 80 F HA 0.263 4.791 4.527 0.002 0.000 0.317 80 F C 1.417 176.902 175.800 -0.526 0.000 1.066 80 F CA -0.793 56.821 58.000 -0.643 0.000 0.941 80 F CB 1.748 40.036 39.000 -1.186 0.000 1.291 80 F HN 0.503 nan 8.300 nan 0.000 0.472 81 E N 0.696 120.745 120.200 -0.252 0.000 2.216 81 E HA 0.368 4.719 4.350 0.001 0.000 0.192 81 E C 0.622 177.170 176.600 -0.087 0.000 0.973 81 E CA 0.377 56.719 56.400 -0.097 0.000 0.851 81 E CB 0.635 30.302 29.700 -0.055 0.000 0.804 81 E HN 0.790 nan 8.360 nan 0.000 0.477 82 G N -0.226 108.361 108.800 -0.355 0.000 2.320 82 G HA2 0.057 4.018 3.960 0.001 0.000 0.296 82 G HA3 0.057 4.018 3.960 0.001 0.000 0.296 82 G C -0.146 174.604 174.900 -0.250 0.000 1.306 82 G CA -0.787 44.202 45.100 -0.185 0.000 0.836 82 G HN 0.028 nan 8.290 nan 0.000 0.517 83 L N -0.022 121.211 121.223 0.017 0.000 2.042 83 L HA -0.082 4.259 4.340 0.001 0.000 0.210 83 L C 3.024 179.975 176.870 0.134 0.000 1.076 83 L CA 2.512 57.418 54.840 0.109 0.000 0.749 83 L CB -0.396 41.755 42.059 0.154 0.000 0.893 83 L HN 0.741 nan 8.230 nan 0.000 0.432 84 T N -1.102 113.493 114.554 0.068 0.000 2.708 84 T HA -0.275 4.076 4.350 0.001 0.000 0.266 84 T C 1.749 176.497 174.700 0.080 0.000 1.037 84 T CA 1.449 63.593 62.100 0.073 0.000 1.146 84 T CB -0.171 68.716 68.868 0.032 0.000 0.865 84 T HN 0.385 nan 8.240 nan 0.000 0.435 85 Q N 0.289 120.095 119.800 0.011 0.000 2.124 85 Q HA -0.076 4.265 4.340 0.001 0.000 0.202 85 Q C 2.377 178.362 176.000 -0.025 0.000 0.977 85 Q CA 1.165 56.963 55.803 -0.008 0.000 0.850 85 Q CB -0.289 28.421 28.738 -0.047 0.000 0.901 85 Q HN 0.544 nan 8.270 nan 0.000 0.429 86 I N -0.062 120.437 120.570 -0.119 0.000 2.163 86 I HA -0.290 3.881 4.170 0.001 0.000 0.243 86 I C 1.836 177.855 176.117 -0.163 0.000 1.085 86 I CA 1.341 62.479 61.300 -0.270 0.000 1.347 86 I CB -0.284 37.442 38.000 -0.457 0.000 1.044 86 I HN 0.171 nan 8.210 nan 0.000 0.408 87 F N 0.608 120.570 119.950 0.020 0.000 2.367 87 F HA -0.116 4.412 4.527 0.001 0.000 0.298 87 F C 2.659 178.564 175.800 0.174 0.000 1.094 87 F CA 0.881 58.967 58.000 0.143 0.000 1.409 87 F CB -0.272 38.784 39.000 0.092 0.000 1.064 87 F HN 0.071 nan 8.300 nan 0.000 0.528 88 Q N 0.373 120.318 119.800 0.242 0.000 2.079 88 Q HA -0.181 4.160 4.340 0.001 0.000 0.200 88 Q C 2.096 178.191 176.000 0.157 0.000 0.974 88 Q CA 1.168 57.095 55.803 0.207 0.000 0.840 88 Q CB -0.292 28.524 28.738 0.129 0.000 0.898 88 Q HN 0.426 nan 8.270 nan 0.000 0.430 89 K N 0.554 120.999 120.400 0.076 0.000 2.057 89 K HA -0.084 4.236 4.320 0.001 0.000 0.207 89 K C 2.138 178.746 176.600 0.013 0.000 1.049 89 K CA 1.080 57.382 56.287 0.025 0.000 0.931 89 K CB -0.128 32.371 32.500 -0.001 0.000 0.714 89 K HN 0.114 nan 8.250 nan 0.000 0.440 90 A N 0.849 123.665 122.820 -0.007 0.000 1.898 90 A HA -0.201 4.120 4.320 0.001 0.000 0.216 90 A C 2.069 179.670 177.584 0.028 0.000 1.181 90 A CA 1.230 53.237 52.037 -0.049 0.000 0.620 90 A CB -0.745 18.224 19.000 -0.052 0.000 0.819 90 A HN 0.361 nan 8.150 nan 0.000 0.442 91 Y N 1.082 121.413 120.300 0.051 0.000 2.128 91 Y HA -0.205 4.346 4.550 0.001 0.000 0.284 91 Y C 2.205 178.137 175.900 0.054 0.000 1.154 91 Y CA 2.057 60.211 58.100 0.090 0.000 1.149 91 Y CB -0.650 37.916 38.460 0.177 0.000 0.976 91 Y HN 0.515 nan 8.280 nan 0.000 0.505 92 E N -1.452 118.708 120.200 -0.066 0.000 2.118 92 E HA -0.315 4.035 4.350 0.001 0.000 0.195 92 E C 2.045 178.605 176.600 -0.066 0.000 0.992 92 E CA 1.490 57.807 56.400 -0.139 0.000 0.804 92 E CB -0.392 29.282 29.700 -0.044 0.000 0.741 92 E HN 0.637 nan 8.360 nan 0.000 0.458 93 H N 0.968 119.984 119.070 -0.090 0.000 2.353 93 H HA -0.080 4.477 4.556 0.001 0.000 0.300 93 H C 1.885 177.213 175.328 -0.001 0.000 1.090 93 H CA 1.580 57.601 56.048 -0.044 0.000 1.327 93 H CB 0.241 29.941 29.762 -0.104 0.000 1.383 93 H HN 0.022 nan 8.280 nan 0.000 0.508 94 E N 0.549 120.691 120.200 -0.097 0.000 2.106 94 E HA -0.158 4.193 4.350 0.001 0.000 0.192 94 E C 2.236 178.749 176.600 -0.146 0.000 0.984 94 E CA 0.936 57.265 56.400 -0.118 0.000 0.806 94 E CB -0.137 29.541 29.700 -0.037 0.000 0.750 94 E HN 0.717 nan 8.360 nan 0.000 0.458 95 Q N -0.149 119.535 119.800 -0.193 0.000 2.096 95 Q HA -0.187 4.154 4.340 0.001 0.000 0.204 95 Q C 2.290 178.213 176.000 -0.129 0.000 0.982 95 Q CA 1.354 57.043 55.803 -0.189 0.000 0.850 95 Q CB -0.371 28.196 28.738 -0.286 0.000 0.901 95 Q HN 0.497 nan 8.270 nan 0.000 0.422 96 H N 0.783 119.731 119.070 -0.204 0.000 2.321 96 H HA -0.119 4.438 4.556 0.001 0.000 0.300 96 H C 1.902 177.116 175.328 -0.191 0.000 1.087 96 H CA 1.187 57.128 56.048 -0.178 0.000 1.319 96 H CB 0.242 29.903 29.762 -0.168 0.000 1.379 96 H HN 0.151 nan 8.280 nan 0.000 0.501 97 I N 1.081 121.394 120.570 -0.429 0.000 2.163 97 I HA -0.233 3.938 4.170 0.001 0.000 0.243 97 I C 2.681 178.592 176.117 -0.342 0.000 1.085 97 I CA 0.968 62.017 61.300 -0.418 0.000 1.347 97 I CB -1.392 36.441 38.000 -0.279 0.000 1.044 97 I HN 0.228 nan 8.210 nan 0.000 0.408 98 S N 0.148 115.694 115.700 -0.258 0.000 2.370 98 S HA -0.251 4.220 4.470 0.001 0.000 0.226 98 S C 1.961 176.433 174.600 -0.214 0.000 1.033 98 S CA 1.625 59.693 58.200 -0.221 0.000 1.011 98 S CB -0.263 62.861 63.200 -0.127 0.000 0.852 98 S HN 0.509 nan 8.310 nan 0.000 0.457 99 E N 1.069 121.148 120.200 -0.201 0.000 2.106 99 E HA -0.143 4.208 4.350 0.001 0.000 0.192 99 E C 2.157 178.648 176.600 -0.182 0.000 0.984 99 E CA 1.366 57.671 56.400 -0.159 0.000 0.806 99 E CB -0.128 29.502 29.700 -0.115 0.000 0.750 99 E HN 0.602 nan 8.360 nan 0.000 0.458 100 S N 0.154 115.688 115.700 -0.275 0.000 2.383 100 S HA -0.123 4.347 4.470 0.001 0.000 0.227 100 S C 2.031 176.522 174.600 -0.181 0.000 1.026 100 S CA 0.893 58.951 58.200 -0.236 0.000 0.981 100 S CB -0.469 62.529 63.200 -0.337 0.000 0.818 100 S HN 0.322 nan 8.310 nan 0.000 0.472 101 I N 2.498 122.924 120.570 -0.241 0.000 2.179 101 I HA -0.180 3.991 4.170 0.001 0.000 0.242 101 I C 2.428 178.429 176.117 -0.193 0.000 1.088 101 I CA 1.215 62.358 61.300 -0.262 0.000 1.357 101 I CB -0.649 37.055 38.000 -0.493 0.000 1.051 101 I HN 0.277 nan 8.210 nan 0.000 0.409 102 N N 1.061 119.656 118.700 -0.176 0.000 2.094 102 N HA -0.256 4.484 4.740 0.001 0.000 0.191 102 N C 1.584 177.060 175.510 -0.058 0.000 1.023 102 N CA 1.421 54.403 53.050 -0.113 0.000 0.857 102 N CB -0.869 37.561 38.487 -0.095 0.000 1.013 102 N HN 0.462 nan 8.380 nan 0.000 0.426 103 N N 1.042 119.709 118.700 -0.055 0.000 2.069 103 N HA -0.112 4.629 4.740 0.001 0.000 0.191 103 N C 1.748 177.272 175.510 0.024 0.000 1.031 103 N CA 1.024 54.068 53.050 -0.011 0.000 0.852 103 N CB -0.026 38.446 38.487 -0.025 0.000 1.018 103 N HN 0.201 nan 8.380 nan 0.000 0.423 104 I N 0.818 121.385 120.570 -0.005 0.000 2.179 104 I HA -0.234 3.937 4.170 0.001 0.000 0.242 104 I C 2.407 178.560 176.117 0.060 0.000 1.088 104 I CA 0.806 62.123 61.300 0.027 0.000 1.357 104 I CB -0.419 37.585 38.000 0.007 0.000 1.051 104 I HN -0.023 nan 8.210 nan 0.000 0.409 105 V N 1.103 121.019 119.914 0.004 0.000 2.332 105 V HA -0.339 3.781 4.120 0.001 0.000 0.248 105 V C 2.265 178.440 176.094 0.135 0.000 1.055 105 V CA 2.430 64.749 62.300 0.032 0.000 1.038 105 V CB -0.729 31.039 31.823 -0.092 0.000 0.651 105 V HN 0.482 nan 8.190 nan 0.000 0.450 106 D N -0.652 119.800 120.400 0.088 0.000 2.123 106 D HA -0.253 4.388 4.640 0.001 0.000 0.196 106 D C 2.068 178.410 176.300 0.070 0.000 0.992 106 D CA 1.863 55.910 54.000 0.078 0.000 0.833 106 D CB -0.187 40.643 40.800 0.050 0.000 0.954 106 D HN 0.654 nan 8.370 nan 0.000 0.455 107 H N -0.936 118.146 119.070 0.018 0.000 2.423 107 H HA 0.123 4.679 4.556 0.001 0.000 0.297 107 H C 1.903 177.236 175.328 0.007 0.000 1.075 107 H CA 1.488 57.542 56.048 0.011 0.000 1.342 107 H CB -0.050 29.718 29.762 0.010 0.000 1.395 107 H HN 0.185 nan 8.280 nan 0.000 0.530 108 A N 0.547 123.451 122.820 0.141 0.000 1.902 108 A HA -0.132 4.188 4.320 0.001 0.000 0.217 108 A C 2.408 179.930 177.584 -0.103 0.000 1.181 108 A CA 1.563 53.641 52.037 0.068 0.000 0.623 108 A CB -0.714 18.369 19.000 0.139 0.000 0.818 108 A HN 0.492 nan 8.150 nan 0.000 0.443 109 I N -0.464 120.061 120.570 -0.075 0.000 2.142 109 I HA -0.294 3.877 4.170 0.001 0.000 0.240 109 I C 2.493 178.518 176.117 -0.153 0.000 1.078 109 I CA 1.706 62.899 61.300 -0.179 0.000 1.343 109 I CB -0.315 37.641 38.000 -0.072 0.000 1.046 109 I HN 0.296 nan 8.210 nan 0.000 0.405 110 K N 0.508 120.820 120.400 -0.146 0.000 2.103 110 K HA -0.161 4.159 4.320 0.001 0.000 0.207 110 K C 1.893 178.383 176.600 -0.183 0.000 1.048 110 K CA 1.912 58.093 56.287 -0.177 0.000 0.930 110 K CB -0.238 32.104 32.500 -0.263 0.000 0.716 110 K HN 0.406 nan 8.250 nan 0.000 0.444 111 S N 0.247 115.824 115.700 -0.204 0.000 2.634 111 S HA 0.132 4.603 4.470 0.001 0.000 0.221 111 S C 0.090 174.646 174.600 -0.072 0.000 0.952 111 S CA -0.281 57.847 58.200 -0.120 0.000 0.930 111 S CB -0.041 63.120 63.200 -0.067 0.000 0.780 111 S HN 0.173 nan 8.310 nan 0.000 0.498 112 K N 0.642 120.974 120.400 -0.115 0.000 3.069 112 K HA -0.172 4.149 4.320 0.001 0.000 0.267 112 K C -0.794 175.739 176.600 -0.112 0.000 1.082 112 K CA 0.947 57.177 56.287 -0.094 0.000 0.782 112 K CB -1.678 30.844 32.500 0.037 0.000 1.230 112 K HN 0.508 nan 8.250 nan 0.000 0.488 113 D N 0.565 120.860 120.400 -0.175 0.000 2.522 113 D HA 0.079 4.719 4.640 0.001 0.000 0.218 113 D C 0.918 177.176 176.300 -0.069 0.000 1.149 113 D CA -0.168 53.806 54.000 -0.044 0.000 0.981 113 D CB 0.284 41.112 40.800 0.047 0.000 1.041 113 D HN 0.192 nan 8.370 nan 0.000 0.518 114 H N 1.676 120.819 119.070 0.122 0.000 2.535 114 H HA 0.089 4.645 4.556 0.001 0.000 0.273 114 H C 1.717 177.179 175.328 0.223 0.000 0.983 114 H CA 0.819 56.959 56.048 0.154 0.000 1.238 114 H CB 0.494 30.286 29.762 0.049 0.000 1.412 114 H HN 0.489 nan 8.280 nan 0.000 0.562 115 A N 0.627 123.620 122.820 0.287 0.000 1.902 115 A HA -0.152 4.168 4.320 0.001 0.000 0.217 115 A C 2.517 180.309 177.584 0.346 0.000 1.181 115 A CA 2.036 54.251 52.037 0.297 0.000 0.623 115 A CB -0.731 18.424 19.000 0.258 0.000 0.818 115 A HN 0.300 nan 8.150 nan 0.000 0.443 116 T N -1.084 113.664 114.554 0.323 0.000 2.812 116 T HA -0.059 4.292 4.350 0.001 0.000 0.264 116 T C 1.594 176.395 174.700 0.169 0.000 1.042 116 T CA 1.284 63.538 62.100 0.257 0.000 1.140 116 T CB -0.384 68.639 68.868 0.259 0.000 0.870 116 T HN 0.451 nan 8.240 nan 0.000 0.445 117 F N 3.010 122.995 119.950 0.060 0.000 2.065 117 F HA -0.208 4.319 4.527 0.001 0.000 0.298 117 F C 2.381 178.208 175.800 0.045 0.000 1.112 117 F CA 1.643 59.662 58.000 0.032 0.000 1.212 117 F CB -0.408 38.623 39.000 0.052 0.000 0.975 117 F HN 0.110 nan 8.300 nan 0.000 0.476 118 N N 0.036 118.929 118.700 0.321 0.000 2.069 118 N HA -0.292 4.448 4.740 0.001 0.000 0.191 118 N C 2.204 177.756 175.510 0.071 0.000 1.031 118 N CA 1.789 54.963 53.050 0.206 0.000 0.852 118 N CB -0.643 38.007 38.487 0.272 0.000 1.018 118 N HN 0.462 nan 8.380 nan 0.000 0.423 119 F N 1.667 121.580 119.950 -0.062 0.000 2.126 119 F HA -0.086 4.442 4.527 0.001 0.000 0.299 119 F C 2.088 177.756 175.800 -0.220 0.000 1.096 119 F CA 1.090 58.994 58.000 -0.159 0.000 1.255 119 F CB -0.200 38.420 39.000 -0.634 0.000 0.997 119 F HN 0.004 nan 8.300 nan 0.000 0.479 120 L N 0.272 121.212 121.223 -0.473 0.000 2.465 120 L HA -0.139 4.202 4.340 0.001 0.000 0.224 120 L C 2.288 178.706 176.870 -0.753 0.000 1.145 120 L CA 0.161 54.586 54.840 -0.692 0.000 0.834 120 L CB -0.622 41.197 42.059 -0.400 0.000 0.944 120 L HN 0.209 nan 8.230 nan 0.000 0.451 121 Q N 0.178 119.645 119.800 -0.555 0.000 2.084 121 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 121 Q C 2.065 177.873 176.000 -0.320 0.000 0.978 121 Q CA 1.798 57.356 55.803 -0.408 0.000 0.844 121 Q CB -0.485 28.109 28.738 -0.239 0.000 0.898 121 Q HN 0.764 nan 8.270 nan 0.000 0.426 122 W N -0.261 120.885 121.300 -0.256 0.000 2.342 122 W HA -0.218 4.443 4.660 0.002 0.000 0.297 122 W C 1.649 178.077 176.519 -0.151 0.000 1.213 122 W CA 0.837 58.066 57.345 -0.193 0.000 1.251 122 W CB -1.250 28.078 29.460 -0.220 0.000 1.136 122 W HN 0.091 nan 8.180 nan 0.000 0.526 123 Y N 2.271 121.667 120.300 -1.508 0.000 2.220 123 Y HA -0.109 4.441 4.550 0.001 0.000 0.291 123 Y C 2.706 178.167 175.900 -0.732 0.000 1.129 123 Y CA 1.680 58.855 58.100 -1.542 0.000 1.161 123 Y CB -0.986 36.289 38.460 -1.974 0.000 0.997 123 Y HN -0.183 nan 8.280 nan 0.000 0.522 124 V N 0.570 120.111 119.914 -0.621 0.000 2.282 124 V HA -0.365 3.756 4.120 0.001 0.000 0.249 124 V C 2.690 178.626 176.094 -0.264 0.000 1.057 124 V CA 2.016 64.043 62.300 -0.454 0.000 1.032 124 V CB -1.658 29.935 31.823 -0.384 0.000 0.645 124 V HN 0.502 nan 8.190 nan 0.000 0.447 125 A N -0.580 122.128 122.820 -0.187 0.000 1.855 125 A HA -0.228 4.093 4.320 0.001 0.000 0.215 125 A C 2.199 179.801 177.584 0.029 0.000 1.191 125 A CA 1.824 53.837 52.037 -0.040 0.000 0.613 125 A CB -0.520 18.477 19.000 -0.005 0.000 0.829 125 A HN 0.600 nan 8.150 nan 0.000 0.442 126 E N -1.016 119.196 120.200 0.020 0.000 2.077 126 E HA -0.265 4.086 4.350 0.001 0.000 0.193 126 E C 2.277 178.914 176.600 0.061 0.000 0.989 126 E CA 1.436 57.893 56.400 0.095 0.000 0.800 126 E CB -0.126 29.696 29.700 0.202 0.000 0.746 126 E HN 0.661 nan 8.360 nan 0.000 0.452 127 Q N 0.420 120.163 119.800 -0.094 0.000 2.050 127 Q HA -0.239 4.101 4.340 0.001 0.000 0.202 127 Q C 1.899 177.908 176.000 0.014 0.000 0.980 127 Q CA 2.101 57.848 55.803 -0.093 0.000 0.840 127 Q CB -0.435 28.089 28.738 -0.357 0.000 0.898 127 Q HN 0.397 nan 8.270 nan 0.000 0.424 128 H N 0.185 119.210 119.070 -0.076 0.000 2.352 128 H HA -0.091 4.466 4.556 0.001 0.000 0.299 128 H C 1.890 177.248 175.328 0.050 0.000 1.097 128 H CA 2.147 58.185 56.048 -0.018 0.000 1.311 128 H CB -0.115 29.622 29.762 -0.043 0.000 1.377 128 H HN 0.517 nan 8.280 nan 0.000 0.504 129 E N 0.251 120.451 120.200 -0.001 0.000 2.085 129 E HA -0.232 4.119 4.350 0.001 0.000 0.194 129 E C 1.994 178.619 176.600 0.041 0.000 0.994 129 E CA 1.536 57.930 56.400 -0.011 0.000 0.801 129 E CB -0.012 29.735 29.700 0.078 0.000 0.743 129 E HN 0.718 nan 8.360 nan 0.000 0.453 130 E N 0.343 120.623 120.200 0.134 0.000 2.051 130 E HA -0.214 4.137 4.350 0.001 0.000 0.192 130 E C 2.140 178.930 176.600 0.316 0.000 0.991 130 E CA 1.082 57.645 56.400 0.271 0.000 0.799 130 E CB -0.103 29.819 29.700 0.370 0.000 0.748 130 E HN 0.319 nan 8.360 nan 0.000 0.449 131 E N 0.550 120.862 120.200 0.186 0.000 2.085 131 E HA -0.186 4.165 4.350 0.001 0.000 0.194 131 E C 2.131 178.859 176.600 0.212 0.000 0.994 131 E CA 1.081 57.617 56.400 0.226 0.000 0.801 131 E CB 0.180 29.954 29.700 0.124 0.000 0.743 131 E HN 0.050 nan 8.360 nan 0.000 0.453 132 V N 1.248 121.158 119.914 -0.007 0.000 2.343 132 V HA -0.244 3.876 4.120 0.001 0.000 0.247 132 V C 2.396 178.488 176.094 -0.004 0.000 1.051 132 V CA 1.368 63.633 62.300 -0.058 0.000 1.036 132 V CB -0.447 31.256 31.823 -0.201 0.000 0.654 132 V HN 0.327 nan 8.190 nan 0.000 0.451 133 L N -0.458 120.793 121.223 0.046 0.000 2.012 133 L HA -0.132 4.209 4.340 0.001 0.000 0.210 133 L C 2.129 178.976 176.870 -0.039 0.000 1.073 133 L CA 2.112 56.958 54.840 0.010 0.000 0.748 133 L CB -0.761 41.329 42.059 0.052 0.000 0.891 133 L HN 0.260 nan 8.230 nan 0.000 0.431 134 F N -0.171 119.817 119.950 0.062 0.000 2.259 134 F HA -0.137 4.390 4.527 0.001 0.000 0.298 134 F C 2.512 178.221 175.800 -0.151 0.000 1.088 134 F CA 1.436 59.494 58.000 0.097 0.000 1.358 134 F CB -0.408 38.746 39.000 0.256 0.000 1.040 134 F HN 0.073 nan 8.300 nan 0.000 0.505 135 K N 0.725 120.998 120.400 -0.212 0.000 2.026 135 K HA -0.199 4.121 4.320 0.001 0.000 0.208 135 K C 1.459 177.880 176.600 -0.298 0.000 1.048 135 K CA 2.029 57.961 56.287 -0.592 0.000 0.929 135 K CB -0.510 31.722 32.500 -0.447 0.000 0.713 135 K HN 0.150 nan 8.250 nan 0.000 0.439 136 D N 0.793 121.086 120.400 -0.177 0.000 2.117 136 D HA -0.122 4.519 4.640 0.001 0.000 0.197 136 D C 2.079 178.276 176.300 -0.172 0.000 0.987 136 D CA 1.104 55.020 54.000 -0.140 0.000 0.829 136 D CB -0.192 40.559 40.800 -0.083 0.000 0.961 136 D HN 0.297 nan 8.370 nan 0.000 0.460 137 I N 0.506 120.943 120.570 -0.222 0.000 2.252 137 I HA -0.192 3.979 4.170 0.001 0.000 0.245 137 I C 2.556 178.459 176.117 -0.356 0.000 1.102 137 I CA 0.480 61.573 61.300 -0.345 0.000 1.385 137 I CB -0.085 37.540 38.000 -0.624 0.000 1.064 137 I HN 0.020 nan 8.210 nan 0.000 0.414 138 L N 0.581 121.667 121.223 -0.229 0.000 2.012 138 L HA -0.285 4.056 4.340 0.001 0.000 0.210 138 L C 2.167 178.936 176.870 -0.169 0.000 1.073 138 L CA 1.846 56.600 54.840 -0.144 0.000 0.748 138 L CB -0.485 41.537 42.059 -0.061 0.000 0.891 138 L HN 0.280 nan 8.230 nan 0.000 0.431 139 D N -0.129 120.160 120.400 -0.185 0.000 2.116 139 D HA -0.240 4.401 4.640 0.001 0.000 0.193 139 D C 2.107 178.291 176.300 -0.193 0.000 0.998 139 D CA 1.239 55.141 54.000 -0.163 0.000 0.836 139 D CB 0.043 40.751 40.800 -0.154 0.000 0.951 139 D HN 0.046 nan 8.370 nan 0.000 0.449 140 K N 0.389 120.632 120.400 -0.261 0.000 2.057 140 K HA 0.027 4.348 4.320 0.001 0.000 0.206 140 K C 2.108 178.517 176.600 -0.319 0.000 1.050 140 K CA 0.568 56.635 56.287 -0.366 0.000 0.935 140 K CB -0.454 31.687 32.500 -0.598 0.000 0.715 140 K HN 0.163 nan 8.250 nan 0.000 0.439 141 I N 0.997 121.394 120.570 -0.287 0.000 2.208 141 I HA -0.284 3.886 4.170 0.001 0.000 0.245 141 I C 1.993 178.021 176.117 -0.148 0.000 1.097 141 I CA 1.324 62.490 61.300 -0.222 0.000 1.363 141 I CB -0.248 37.615 38.000 -0.228 0.000 1.051 141 I HN 0.228 nan 8.210 nan 0.000 0.413 142 E N 0.411 120.533 120.200 -0.129 0.000 2.106 142 E HA -0.212 4.139 4.350 0.001 0.000 0.192 142 E C 2.149 178.691 176.600 -0.096 0.000 0.984 142 E CA 1.051 57.398 56.400 -0.089 0.000 0.806 142 E CB -0.298 29.360 29.700 -0.070 0.000 0.750 142 E HN 0.365 nan 8.360 nan 0.000 0.458 143 L N 1.076 122.223 121.223 -0.127 0.000 2.027 143 L HA -0.110 4.231 4.340 0.001 0.000 0.206 143 L C 2.222 179.022 176.870 -0.116 0.000 1.074 143 L CA 1.330 56.097 54.840 -0.122 0.000 0.745 143 L CB -0.341 41.626 42.059 -0.153 0.000 0.898 143 L HN 0.009 nan 8.230 nan 0.000 0.433 144 I N -0.354 120.131 120.570 -0.143 0.000 2.179 144 I HA -0.015 4.156 4.170 0.001 0.000 0.242 144 I C 1.408 177.478 176.117 -0.078 0.000 1.088 144 I CA 0.851 62.081 61.300 -0.117 0.000 1.357 144 I CB -0.950 36.967 38.000 -0.140 0.000 1.051 144 I HN 0.506 nan 8.210 nan 0.000 0.409 145 G N 0.504 109.260 108.800 -0.073 0.000 2.757 145 G HA2 -0.285 3.676 3.960 0.001 0.000 0.638 145 G HA3 -0.285 3.676 3.960 0.001 0.000 0.638 145 G C -0.065 174.815 174.900 -0.033 0.000 1.344 145 G CA 0.115 45.185 45.100 -0.049 0.000 0.855 145 G HN 0.241 nan 8.290 nan 0.000 0.537 146 N N 0.109 118.797 118.700 -0.020 0.000 2.322 146 N HA 0.163 4.904 4.740 0.001 0.000 0.181 146 N C 0.738 176.244 175.510 -0.006 0.000 1.088 146 N CA 0.939 53.989 53.050 -0.001 0.000 0.885 146 N CB 0.202 38.695 38.487 0.011 0.000 1.013 146 N HN 0.708 nan 8.380 nan 0.000 0.472 147 E N 0.824 121.006 120.200 -0.030 0.000 2.415 147 E HA 0.009 4.360 4.350 0.001 0.000 0.262 147 E C 0.738 177.285 176.600 -0.089 0.000 1.038 147 E CA 0.339 56.709 56.400 -0.050 0.000 0.921 147 E CB 0.358 30.020 29.700 -0.063 0.000 0.950 147 E HN 0.431 nan 8.360 nan 0.000 0.438 148 N N 1.673 120.316 118.700 -0.095 0.000 1.111 148 N HA -0.416 4.325 4.740 0.001 0.000 0.131 148 N C 0.507 175.970 175.510 -0.078 0.000 0.608 148 N CA 1.981 54.947 53.050 -0.140 0.000 0.899 148 N CB -0.996 37.316 38.487 -0.293 0.000 1.303 148 N HN 0.857 nan 8.380 nan 0.000 0.543 149 H N -0.249 118.852 119.070 0.052 0.000 2.610 149 H HA 0.381 4.937 4.556 0.001 0.000 0.302 149 H C 1.576 176.979 175.328 0.124 0.000 1.063 149 H CA -0.062 56.045 56.048 0.098 0.000 1.159 149 H CB -0.434 29.384 29.762 0.094 0.000 1.427 149 H HN 0.681 nan 8.280 nan 0.000 0.553 150 G N 1.315 110.168 108.800 0.088 0.000 2.422 150 G HA2 -0.181 3.780 3.960 0.001 0.000 0.218 150 G HA3 -0.181 3.780 3.960 0.001 0.000 0.218 150 G C 1.649 176.591 174.900 0.070 0.000 1.146 150 G CA 0.093 45.231 45.100 0.063 0.000 0.769 150 G HN 0.385 nan 8.290 nan 0.000 0.547 151 L N -0.835 120.446 121.223 0.097 0.000 2.046 151 L HA -0.106 4.234 4.340 0.001 0.000 0.208 151 L C 2.585 179.529 176.870 0.124 0.000 1.077 151 L CA 1.501 56.400 54.840 0.098 0.000 0.747 151 L CB -0.403 41.730 42.059 0.123 0.000 0.896 151 L HN 0.369 nan 8.230 nan 0.000 0.432 152 Y N 0.534 120.875 120.300 0.068 0.000 2.128 152 Y HA -0.286 4.265 4.550 0.001 0.000 0.284 152 Y C 2.309 178.234 175.900 0.043 0.000 1.154 152 Y CA 1.623 59.757 58.100 0.057 0.000 1.149 152 Y CB -0.361 38.137 38.460 0.064 0.000 0.976 152 Y HN 0.016 nan 8.280 nan 0.000 0.505 153 L N -0.253 120.908 121.223 -0.104 0.000 2.046 153 L HA -0.225 4.115 4.340 0.001 0.000 0.208 153 L C 2.797 179.564 176.870 -0.171 0.000 1.077 153 L CA 1.201 55.920 54.840 -0.202 0.000 0.747 153 L CB -1.033 41.020 42.059 -0.009 0.000 0.896 153 L HN 0.396 nan 8.230 nan 0.000 0.432 154 A N -0.110 122.643 122.820 -0.112 0.000 1.902 154 A HA -0.289 4.032 4.320 0.001 0.000 0.217 154 A C 1.957 179.474 177.584 -0.111 0.000 1.181 154 A CA 2.131 54.097 52.037 -0.118 0.000 0.623 154 A CB -0.646 18.284 19.000 -0.116 0.000 0.818 154 A HN 0.425 nan 8.150 nan 0.000 0.443 155 D N -1.213 119.121 120.400 -0.109 0.000 2.144 155 D HA -0.147 4.494 4.640 0.001 0.000 0.199 155 D C 2.135 178.353 176.300 -0.137 0.000 0.984 155 D CA 1.271 55.216 54.000 -0.093 0.000 0.834 155 D CB -0.011 40.775 40.800 -0.025 0.000 0.955 155 D HN 0.325 nan 8.370 nan 0.000 0.465 156 Q N -0.790 118.866 119.800 -0.241 0.000 2.119 156 Q HA -0.173 4.168 4.340 0.001 0.000 0.201 156 Q C 1.972 177.886 176.000 -0.143 0.000 0.972 156 Q CA 0.879 56.538 55.803 -0.242 0.000 0.847 156 Q CB -0.674 27.800 28.738 -0.441 0.000 0.903 156 Q HN 0.529 nan 8.270 nan 0.000 0.433 157 Y N 1.273 121.432 120.300 -0.234 0.000 2.128 157 Y HA -0.241 4.310 4.550 0.002 0.000 0.284 157 Y C 2.205 177.970 175.900 -0.225 0.000 1.154 157 Y CA 1.387 59.361 58.100 -0.210 0.000 1.149 157 Y CB -0.189 38.137 38.460 -0.224 0.000 0.976 157 Y HN -0.141 nan 8.280 nan 0.000 0.505 158 V N 0.709 120.494 119.914 -0.214 0.000 2.358 158 V HA -0.298 3.823 4.120 0.001 0.000 0.246 158 V C 2.405 178.372 176.094 -0.212 0.000 1.047 158 V CA 2.214 64.307 62.300 -0.345 0.000 1.035 158 V CB -0.726 30.883 31.823 -0.356 0.000 0.658 158 V HN 0.331 nan 8.190 nan 0.000 0.452 159 K N 0.394 120.714 120.400 -0.132 0.000 2.044 159 K HA -0.195 4.126 4.320 0.001 0.000 0.210 159 K C 2.213 178.761 176.600 -0.087 0.000 1.049 159 K CA 1.829 58.077 56.287 -0.064 0.000 0.927 159 K CB -0.734 31.732 32.500 -0.056 0.000 0.713 159 K HN 0.493 nan 8.250 nan 0.000 0.443 160 G N 1.447 110.149 108.800 -0.164 0.000 2.476 160 G HA2 -0.274 3.687 3.960 0.001 0.000 0.218 160 G HA3 -0.274 3.687 3.960 0.001 0.000 0.218 160 G C 1.516 176.299 174.900 -0.194 0.000 1.164 160 G CA 1.264 46.253 45.100 -0.185 0.000 0.768 160 G HN 0.307 nan 8.290 nan 0.000 0.560 161 I N 1.307 121.705 120.570 -0.286 0.000 2.179 161 I HA -0.178 3.993 4.170 0.001 0.000 0.242 161 I C 3.337 179.462 176.117 0.013 0.000 1.088 161 I CA 0.943 62.130 61.300 -0.189 0.000 1.357 161 I CB -0.314 37.510 38.000 -0.294 0.000 1.051 161 I HN 0.262 nan 8.210 nan 0.000 0.409 162 A N 1.021 123.908 122.820 0.112 0.000 1.873 162 A HA -0.266 4.055 4.320 0.001 0.000 0.218 162 A C 2.321 179.945 177.584 0.067 0.000 1.193 162 A CA 1.937 54.076 52.037 0.170 0.000 0.629 162 A CB -0.557 18.566 19.000 0.204 0.000 0.826 162 A HN 0.335 nan 8.150 nan 0.000 0.447 163 K N 0.157 120.575 120.400 0.030 0.000 2.097 163 K HA -0.127 4.194 4.320 0.001 0.000 0.206 163 K C 2.426 179.029 176.600 0.004 0.000 1.049 163 K CA 1.591 57.887 56.287 0.015 0.000 0.933 163 K CB -0.232 32.268 32.500 -0.000 0.000 0.717 163 K HN 0.689 nan 8.250 nan 0.000 0.442 164 S N 1.027 116.719 115.700 -0.013 0.000 2.402 164 S HA -0.118 4.353 4.470 0.001 0.000 0.229 164 S C 1.868 176.468 174.600 0.001 0.000 1.021 164 S CA 0.741 58.932 58.200 -0.015 0.000 0.974 164 S CB -0.173 63.004 63.200 -0.039 0.000 0.800 164 S HN 0.237 nan 8.310 nan 0.000 0.484 165 R N 1.144 121.652 120.500 0.014 0.000 2.276 165 R HA 0.238 4.579 4.340 0.001 0.000 0.203 165 R C 0.716 177.028 176.300 0.019 0.000 1.017 165 R CA 0.392 56.505 56.100 0.021 0.000 1.010 165 R CB 0.013 30.331 30.300 0.030 0.000 0.900 165 R HN 0.454 nan 8.270 nan 0.000 0.469 1002 Q N 0.376 119.994 119.800 -0.304 0.000 2.156 1002 Q HA -0.230 4.111 4.340 0.001 0.000 0.292 1002 Q C 0.594 176.502 176.000 -0.152 0.000 1.057 1002 Q CA 0.914 56.600 55.803 -0.195 0.000 0.965 1002 Q CB -1.933 26.760 28.738 -0.074 0.000 1.351 1002 Q HN 0.283 nan 8.270 nan 0.000 0.559 1003 S N -0.459 114.998 115.700 -0.404 0.000 2.964 1003 S HA -0.284 4.187 4.470 0.001 0.000 0.437 1003 S C 0.822 175.085 174.600 -0.563 0.000 0.881 1003 S CA 1.262 59.266 58.200 -0.327 0.000 1.174 1003 S CB -1.129 61.980 63.200 -0.150 0.000 0.795 1003 S HN 0.786 nan 8.310 nan 0.000 0.449 1004 H N 1.438 120.545 119.070 0.061 0.000 2.315 1004 H HA -0.247 4.309 4.556 0.001 0.000 0.336 1004 H C 0.687 176.050 175.328 0.058 0.000 0.907 1004 H CA 1.376 57.434 56.048 0.015 0.000 1.144 1004 H CB -1.781 27.989 29.762 0.013 0.000 1.498 1004 H HN 0.896 nan 8.280 nan 0.000 0.476 1005 H N 0.000 119.088 119.070 0.030 0.000 2.539 1005 H HA 0.000 4.557 4.556 0.001 0.000 0.296 1005 H CA 0.000 56.075 56.048 0.045 0.000 1.023 1005 H CB 0.000 29.776 29.762 0.022 0.000 1.292 1005 H HN 0.000 nan 8.280 nan 0.000 0.496