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_C 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 63.062 63.100 -0.063 0.000 0.800 0 P CB 0.000 31.669 31.700 -0.051 0.000 0.726 1 M N 0.165 119.719 119.600 -0.077 0.000 2.561 1 M HA 0.215 4.696 4.480 0.002 0.000 0.238 1 M C 0.169 176.444 176.300 -0.043 0.000 1.131 1 M CA 0.660 55.922 55.300 -0.063 0.000 1.046 1 M CB 0.120 32.665 32.600 -0.092 0.000 1.532 1 M HN 0.188 nan 8.290 nan 0.000 0.497 2 L N -0.461 120.738 121.223 -0.041 0.000 2.322 2 L HA 0.464 4.805 4.340 0.002 0.000 0.269 2 L C 0.599 177.478 176.870 0.015 0.000 1.012 2 L CA -0.990 53.850 54.840 0.001 0.000 0.815 2 L CB 1.792 43.856 42.059 0.008 0.000 1.295 2 L HN 0.077 nan 8.230 nan 0.000 0.438 3 S N -0.062 115.663 115.700 0.042 0.000 2.593 3 S HA 0.164 4.635 4.470 0.002 0.000 0.269 3 S C 0.803 175.425 174.600 0.036 0.000 1.334 3 S CA -0.551 57.676 58.200 0.045 0.000 1.015 3 S CB 1.190 64.435 63.200 0.074 0.000 0.912 3 S HN 0.634 nan 8.310 nan 0.000 0.541 4 K N 0.764 121.180 120.400 0.027 0.000 2.074 4 K HA -0.174 4.147 4.320 0.002 0.000 0.209 4 K C 1.391 177.989 176.600 -0.003 0.000 1.048 4 K CA 2.128 58.421 56.287 0.011 0.000 0.926 4 K CB -0.317 32.189 32.500 0.010 0.000 0.713 4 K HN 0.670 nan 8.250 nan 0.000 0.444 5 D N 0.591 120.991 120.400 0.001 0.000 2.123 5 D HA -0.110 4.531 4.640 0.002 0.000 0.200 5 D C 1.985 178.197 176.300 -0.147 0.000 0.976 5 D CA 0.759 54.704 54.000 -0.092 0.000 0.831 5 D CB -0.003 40.730 40.800 -0.112 0.000 0.974 5 D HN 0.089 nan 8.370 nan 0.000 0.469 6 I N 1.536 122.088 120.570 -0.030 0.000 2.179 6 I HA -0.220 3.951 4.170 0.002 0.000 0.242 6 I C 2.627 178.757 176.117 0.021 0.000 1.088 6 I CA 0.775 62.088 61.300 0.022 0.000 1.357 6 I CB -0.812 37.260 38.000 0.121 0.000 1.051 6 I HN 0.011 nan 8.210 nan 0.000 0.409 7 I N 0.662 121.244 120.570 0.020 0.000 2.145 7 I HA -0.393 3.778 4.170 0.002 0.000 0.244 7 I C 2.680 178.798 176.117 0.001 0.000 1.075 7 I CA 1.689 62.998 61.300 0.014 0.000 1.332 7 I CB -0.449 37.552 38.000 0.001 0.000 1.033 7 I HN 0.261 nan 8.210 nan 0.000 0.410 8 K N 1.258 121.645 120.400 -0.021 0.000 2.026 8 K HA -0.173 4.148 4.320 0.002 0.000 0.208 8 K C 2.206 178.789 176.600 -0.029 0.000 1.048 8 K CA 1.387 57.657 56.287 -0.027 0.000 0.929 8 K CB -0.094 32.380 32.500 -0.043 0.000 0.713 8 K HN 0.249 nan 8.250 nan 0.000 0.439 9 L N 0.957 122.148 121.223 -0.053 0.000 2.046 9 L HA -0.195 4.146 4.340 0.002 0.000 0.208 9 L C 2.433 179.303 176.870 -0.000 0.000 1.077 9 L CA 1.004 55.816 54.840 -0.045 0.000 0.747 9 L CB -0.315 41.693 42.059 -0.085 0.000 0.896 9 L HN 0.247 nan 8.230 nan 0.000 0.432 10 L N -0.682 120.557 121.223 0.026 0.000 2.072 10 L HA -0.181 4.160 4.340 0.002 0.000 0.205 10 L C 2.113 179.013 176.870 0.050 0.000 1.079 10 L CA 1.398 56.274 54.840 0.061 0.000 0.752 10 L CB -0.500 41.625 42.059 0.110 0.000 0.906 10 L HN 0.324 nan 8.230 nan 0.000 0.436 11 N N -0.218 118.502 118.700 0.033 0.000 2.120 11 N HA -0.203 4.538 4.740 0.002 0.000 0.188 11 N C 1.704 177.230 175.510 0.027 0.000 1.024 11 N CA 1.107 54.172 53.050 0.026 0.000 0.852 11 N CB 0.055 38.551 38.487 0.015 0.000 1.003 11 N HN 0.294 nan 8.380 nan 0.000 0.424 12 E N 0.181 120.393 120.200 0.020 0.000 2.085 12 E HA -0.271 4.080 4.350 0.002 0.000 0.194 12 E C 1.867 178.489 176.600 0.037 0.000 0.994 12 E CA 0.972 57.387 56.400 0.024 0.000 0.801 12 E CB 0.005 29.712 29.700 0.012 0.000 0.743 12 E HN 0.271 nan 8.360 nan 0.000 0.453 13 Q N 0.367 120.190 119.800 0.038 0.000 2.119 13 Q HA -0.112 4.229 4.340 0.002 0.000 0.201 13 Q C 2.042 178.082 176.000 0.067 0.000 0.972 13 Q CA 0.980 56.817 55.803 0.057 0.000 0.847 13 Q CB -0.022 28.760 28.738 0.073 0.000 0.903 13 Q HN 0.109 nan 8.270 nan 0.000 0.433 14 V N 1.298 121.242 119.914 0.050 0.000 2.287 14 V HA -0.293 3.828 4.120 0.002 0.000 0.248 14 V C 1.894 178.020 176.094 0.052 0.000 1.053 14 V CA 2.047 64.370 62.300 0.039 0.000 1.027 14 V CB -0.652 31.186 31.823 0.026 0.000 0.646 14 V HN 0.474 nan 8.190 nan 0.000 0.447 15 N N 0.024 118.757 118.700 0.055 0.000 2.188 15 N HA -0.138 4.603 4.740 0.002 0.000 0.184 15 N C 1.845 177.407 175.510 0.086 0.000 1.018 15 N CA 1.148 54.236 53.050 0.063 0.000 0.858 15 N CB -0.210 38.308 38.487 0.052 0.000 0.989 15 N HN 0.531 nan 8.380 nan 0.000 0.426 16 K N 0.969 121.427 120.400 0.095 0.000 2.057 16 K HA -0.074 4.247 4.320 0.002 0.000 0.207 16 K C 1.696 178.392 176.600 0.161 0.000 1.049 16 K CA 0.843 57.208 56.287 0.129 0.000 0.931 16 K CB 0.091 32.654 32.500 0.104 0.000 0.714 16 K HN 0.146 nan 8.250 nan 0.000 0.440 17 E N 0.582 120.872 120.200 0.150 0.000 2.106 17 E HA -0.124 4.227 4.350 0.002 0.000 0.192 17 E C 1.999 178.696 176.600 0.161 0.000 0.984 17 E CA 1.104 57.611 56.400 0.178 0.000 0.806 17 E CB -0.073 29.727 29.700 0.167 0.000 0.750 17 E HN 0.362 nan 8.360 nan 0.000 0.458 18 M N 0.657 120.335 119.600 0.130 0.000 2.117 18 M HA -0.156 4.325 4.480 0.002 0.000 0.262 18 M C 1.877 178.251 176.300 0.123 0.000 1.065 18 M CA 1.086 56.471 55.300 0.142 0.000 1.114 18 M CB -0.256 32.416 32.600 0.120 0.000 1.361 18 M HN -0.024 nan 8.290 nan 0.000 0.408 19 N N 0.151 118.916 118.700 0.108 0.000 2.166 19 N HA -0.089 4.652 4.740 0.002 0.000 0.186 19 N C 1.726 177.270 175.510 0.056 0.000 1.019 19 N CA 1.348 54.445 53.050 0.078 0.000 0.856 19 N CB -0.238 38.298 38.487 0.082 0.000 0.993 19 N HN 0.169 nan 8.380 nan 0.000 0.426 20 S N -0.456 115.326 115.700 0.137 0.000 2.356 20 S HA -0.138 4.333 4.470 0.002 0.000 0.223 20 S C 2.039 176.730 174.600 0.151 0.000 1.032 20 S CA 1.231 59.524 58.200 0.156 0.000 1.005 20 S CB -0.533 62.920 63.200 0.421 0.000 0.867 20 S HN 0.424 nan 8.310 nan 0.000 0.449 21 S N 2.009 117.819 115.700 0.183 0.000 2.374 21 S HA -0.194 4.276 4.470 0.002 0.000 0.227 21 S C 1.799 176.455 174.600 0.093 0.000 1.037 21 S CA 1.484 59.774 58.200 0.150 0.000 1.024 21 S CB -0.562 62.718 63.200 0.134 0.000 0.861 21 S HN 0.437 nan 8.310 nan 0.000 0.456 22 N N 1.302 120.037 118.700 0.057 0.000 2.058 22 N HA -0.066 4.675 4.740 0.002 0.000 0.191 22 N C 1.683 177.204 175.510 0.018 0.000 1.037 22 N CA 1.327 54.399 53.050 0.037 0.000 0.848 22 N CB -0.984 37.521 38.487 0.030 0.000 1.021 22 N HN 0.378 nan 8.380 nan 0.000 0.422 23 L N 0.410 121.584 121.223 -0.081 0.000 1.990 23 L HA -0.197 4.144 4.340 0.002 0.000 0.213 23 L C 1.809 178.577 176.870 -0.170 0.000 1.072 23 L CA 1.722 56.444 54.840 -0.197 0.000 0.755 23 L CB -0.982 40.767 42.059 -0.517 0.000 0.889 23 L HN 0.154 nan 8.230 nan 0.000 0.432 24 Y N -1.523 118.786 120.300 0.015 0.000 2.224 24 Y HA -0.217 4.334 4.550 0.002 0.000 0.289 24 Y C 2.482 178.432 175.900 0.082 0.000 1.146 24 Y CA 1.173 59.302 58.100 0.048 0.000 1.182 24 Y CB -0.582 37.943 38.460 0.108 0.000 0.983 24 Y HN 0.171 nan 8.280 nan 0.000 0.524 25 M N -0.445 119.279 119.600 0.206 0.000 2.159 25 M HA -0.188 4.293 4.480 0.002 0.000 0.263 25 M C 2.436 178.885 176.300 0.247 0.000 1.063 25 M CA 1.980 57.402 55.300 0.202 0.000 1.110 25 M CB -1.514 31.162 32.600 0.126 0.000 1.374 25 M HN 0.402 nan 8.290 nan 0.000 0.411 26 S N -0.225 115.607 115.700 0.220 0.000 2.371 26 S HA -0.091 4.380 4.470 0.002 0.000 0.224 26 S C 2.041 176.860 174.600 0.364 0.000 1.029 26 S CA 0.961 59.344 58.200 0.304 0.000 0.978 26 S CB -0.406 62.981 63.200 0.312 0.000 0.833 26 S HN 0.434 nan 8.310 nan 0.000 0.466 27 M N 1.591 121.297 119.600 0.175 0.000 2.117 27 M HA -0.064 4.417 4.480 0.002 0.000 0.262 27 M C 2.761 179.149 176.300 0.147 0.000 1.065 27 M CA 1.617 56.863 55.300 -0.089 0.000 1.114 27 M CB -0.535 31.901 32.600 -0.274 0.000 1.361 27 M HN 0.544 nan 8.290 nan 0.000 0.408 28 S N -0.543 115.307 115.700 0.251 0.000 2.382 28 S HA -0.166 4.305 4.470 0.002 0.000 0.228 28 S C 2.035 176.890 174.600 0.424 0.000 1.027 28 S CA 1.930 60.325 58.200 0.325 0.000 0.991 28 S CB -0.251 63.212 63.200 0.438 0.000 0.823 28 S HN 0.512 nan 8.310 nan 0.000 0.469 29 S N -0.676 115.288 115.700 0.440 0.000 2.371 29 S HA -0.113 4.358 4.470 0.002 0.000 0.224 29 S C 1.460 176.329 174.600 0.448 0.000 1.029 29 S CA 1.320 59.783 58.200 0.438 0.000 0.978 29 S CB -0.758 62.650 63.200 0.347 0.000 0.833 29 S HN 0.795 nan 8.310 nan 0.000 0.466 30 W N 1.464 122.946 121.300 0.302 0.000 2.318 30 W HA -0.224 4.437 4.660 0.001 0.000 0.313 30 W C 2.502 179.215 176.519 0.323 0.000 1.221 30 W CA 1.831 59.375 57.345 0.330 0.000 1.266 30 W CB -0.830 28.802 29.460 0.286 0.000 1.150 30 W HN 0.362 nan 8.180 nan 0.000 0.496 31 C N -1.067 118.575 119.300 0.570 0.000 2.432 31 C HA -0.224 4.237 4.460 0.002 0.000 0.277 31 C C 2.426 177.517 174.990 0.169 0.000 1.249 31 C CA 1.120 60.352 59.018 0.356 0.000 1.725 31 C CB -1.774 26.096 27.740 0.217 0.000 2.028 31 C HN 0.419 nan 8.230 nan 0.000 0.477 32 Y N 1.369 121.782 120.300 0.189 0.000 2.274 32 Y HA -0.197 4.353 4.550 0.001 0.000 0.290 32 Y C 2.826 178.743 175.900 0.028 0.000 1.145 32 Y CA 1.694 59.855 58.100 0.102 0.000 1.203 32 Y CB -0.346 38.169 38.460 0.091 0.000 0.984 32 Y HN 0.494 nan 8.280 nan 0.000 0.533 33 T N -4.155 110.490 114.554 0.151 0.000 3.129 33 T HA -0.020 4.331 4.350 0.002 0.000 0.251 33 T C 0.336 174.805 174.700 -0.384 0.000 1.117 33 T CA 0.638 62.687 62.100 -0.084 0.000 1.034 33 T CB -0.341 68.458 68.868 -0.116 0.000 0.968 33 T HN 0.322 nan 8.240 nan 0.000 0.526 34 H N 0.568 119.492 119.070 -0.242 0.000 2.475 34 H HA 0.521 5.078 4.556 0.001 0.000 0.276 34 H C 0.671 175.941 175.328 -0.096 0.000 1.126 34 H CA -0.322 55.547 56.048 -0.297 0.000 1.023 34 H CB 0.270 29.596 29.762 -0.725 0.000 1.669 34 H HN 0.223 nan 8.280 nan 0.000 0.573 35 S N -0.032 115.691 115.700 0.037 0.000 3.228 35 S HA -0.178 4.293 4.470 0.002 0.000 0.282 35 S C 0.185 174.846 174.600 0.101 0.000 1.286 35 S CA 0.556 58.798 58.200 0.071 0.000 1.066 35 S CB -1.644 61.592 63.200 0.059 0.000 1.277 35 S HN 0.402 nan 8.310 nan 0.000 0.661 36 L N 2.497 123.780 121.223 0.100 0.000 2.589 36 L HA 0.275 4.616 4.340 0.002 0.000 0.244 36 L C 1.348 178.200 176.870 -0.029 0.000 1.159 36 L CA -0.353 54.538 54.840 0.085 0.000 1.074 36 L CB 0.293 42.446 42.059 0.156 0.000 1.391 36 L HN 0.232 nan 8.230 nan 0.000 0.423 37 D N 0.408 120.794 120.400 -0.023 0.000 2.224 37 D HA -0.123 4.518 4.640 0.002 0.000 0.205 37 D C 1.718 177.928 176.300 -0.150 0.000 0.965 37 D CA 1.066 54.987 54.000 -0.131 0.000 0.852 37 D CB 0.196 41.082 40.800 0.144 0.000 0.947 37 D HN 0.398 nan 8.370 nan 0.000 0.494 38 G N 0.962 109.735 108.800 -0.044 0.000 2.404 38 G HA2 -0.124 3.837 3.960 0.002 0.000 0.215 38 G HA3 -0.124 3.837 3.960 0.002 0.000 0.215 38 G C 1.834 176.741 174.900 0.012 0.000 1.174 38 G CA 1.509 46.598 45.100 -0.018 0.000 0.780 38 G HN 0.492 nan 8.290 nan 0.000 0.537 39 A N 0.840 123.677 122.820 0.028 0.000 1.930 39 A HA 0.193 4.514 4.320 0.002 0.000 0.217 39 A C 2.684 180.340 177.584 0.120 0.000 1.175 39 A CA 1.992 54.128 52.037 0.165 0.000 0.627 39 A CB -1.036 18.120 19.000 0.260 0.000 0.815 39 A HN 0.524 nan 8.150 nan 0.000 0.443 40 G N 0.129 108.814 108.800 -0.191 0.000 2.459 40 G HA2 -0.214 3.747 3.960 0.002 0.000 0.217 40 G HA3 -0.214 3.747 3.960 0.002 0.000 0.217 40 G C 1.500 176.292 174.900 -0.180 0.000 1.183 40 G CA 1.334 46.103 45.100 -0.552 0.000 0.776 40 G HN 0.496 nan 8.290 nan 0.000 0.552 41 L N -0.202 120.953 121.223 -0.112 0.000 1.994 41 L HA 0.051 4.392 4.340 0.002 0.000 0.208 41 L C 2.500 179.527 176.870 0.261 0.000 1.071 41 L CA 1.982 56.941 54.840 0.197 0.000 0.745 41 L CB -0.934 41.220 42.059 0.158 0.000 0.892 41 L HN 0.232 nan 8.230 nan 0.000 0.431 42 F N -0.177 119.824 119.950 0.086 0.000 2.063 42 F HA -0.306 4.222 4.527 0.001 0.000 0.298 42 F C 2.095 177.978 175.800 0.138 0.000 1.109 42 F CA 2.271 60.320 58.000 0.081 0.000 1.212 42 F CB -0.370 38.651 39.000 0.036 0.000 0.973 42 F HN 0.102 nan 8.300 nan 0.000 0.480 43 L N -1.364 120.024 121.223 0.275 0.000 2.156 43 L HA -0.150 4.191 4.340 0.002 0.000 0.208 43 L C 2.325 179.317 176.870 0.203 0.000 1.095 43 L CA 1.030 55.994 54.840 0.206 0.000 0.770 43 L CB -0.806 41.421 42.059 0.280 0.000 0.914 43 L HN 0.237 nan 8.230 nan 0.000 0.439 44 F N 1.344 121.379 119.950 0.141 0.000 2.075 44 F HA -0.261 4.266 4.527 0.001 0.000 0.297 44 F C 2.193 178.028 175.800 0.058 0.000 1.113 44 F CA 1.815 59.904 58.000 0.147 0.000 1.218 44 F CB -0.126 39.011 39.000 0.228 0.000 0.984 44 F HN 0.082 nan 8.300 nan 0.000 0.472 45 D N -1.137 119.390 120.400 0.212 0.000 2.178 45 D HA -0.210 4.431 4.640 0.002 0.000 0.201 45 D C 1.932 178.154 176.300 -0.130 0.000 0.980 45 D CA 1.578 55.601 54.000 0.038 0.000 0.842 45 D CB -0.477 40.360 40.800 0.062 0.000 0.948 45 D HN 0.478 nan 8.370 nan 0.000 0.472 46 H N 0.291 119.178 119.070 -0.305 0.000 2.403 46 H HA 0.163 4.720 4.556 0.001 0.000 0.298 46 H C 1.874 177.061 175.328 -0.235 0.000 1.059 46 H CA 1.466 57.304 56.048 -0.350 0.000 1.363 46 H CB 0.010 29.453 29.762 -0.532 0.000 1.410 46 H HN 0.026 nan 8.280 nan 0.000 0.528 47 A N 1.021 123.734 122.820 -0.178 0.000 1.865 47 A HA -0.169 4.152 4.320 0.002 0.000 0.217 47 A C 2.607 180.076 177.584 -0.192 0.000 1.191 47 A CA 2.021 53.996 52.037 -0.104 0.000 0.623 47 A CB -1.489 17.468 19.000 -0.073 0.000 0.826 47 A HN 0.595 nan 8.150 nan 0.000 0.444 48 A N -0.723 121.921 122.820 -0.294 0.000 1.940 48 A HA -0.164 4.157 4.320 0.002 0.000 0.219 48 A C 1.971 179.466 177.584 -0.149 0.000 1.176 48 A CA 2.196 54.095 52.037 -0.230 0.000 0.631 48 A CB -0.434 18.410 19.000 -0.260 0.000 0.814 48 A HN 0.562 nan 8.150 nan 0.000 0.446 49 E N -0.076 119.979 120.200 -0.243 0.000 2.216 49 E HA -0.105 4.246 4.350 0.002 0.000 0.192 49 E C 1.841 178.118 176.600 -0.538 0.000 0.988 49 E CA 0.983 57.181 56.400 -0.337 0.000 0.834 49 E CB -0.091 29.429 29.700 -0.298 0.000 0.772 49 E HN 0.519 nan 8.360 nan 0.000 0.479 50 E N -0.310 119.659 120.200 -0.385 0.000 2.077 50 E HA -0.217 4.134 4.350 0.002 0.000 0.193 50 E C 1.842 178.423 176.600 -0.031 0.000 0.989 50 E CA 1.024 57.328 56.400 -0.160 0.000 0.800 50 E CB -0.604 29.105 29.700 0.015 0.000 0.746 50 E HN 0.438 nan 8.360 nan 0.000 0.452 51 Y N 2.260 122.485 120.300 -0.125 0.000 2.224 51 Y HA -0.186 4.365 4.550 0.001 0.000 0.289 51 Y C 2.126 177.989 175.900 -0.061 0.000 1.146 51 Y CA 1.558 59.619 58.100 -0.066 0.000 1.182 51 Y CB 0.164 38.580 38.460 -0.074 0.000 0.983 51 Y HN -0.045 nan 8.280 nan 0.000 0.524 52 E N -0.405 119.767 120.200 -0.048 0.000 2.118 52 E HA -0.256 4.095 4.350 0.002 0.000 0.195 52 E C 1.970 178.537 176.600 -0.054 0.000 0.992 52 E CA 1.974 58.316 56.400 -0.097 0.000 0.804 52 E CB -0.654 28.981 29.700 -0.108 0.000 0.741 52 E HN 0.755 nan 8.360 nan 0.000 0.458 53 H N 0.397 119.480 119.070 0.023 0.000 2.353 53 H HA -0.025 4.532 4.556 0.001 0.000 0.300 53 H C 2.145 177.448 175.328 -0.042 0.000 1.090 53 H CA 0.908 57.002 56.048 0.076 0.000 1.327 53 H CB 0.032 29.879 29.762 0.141 0.000 1.383 53 H HN 0.203 nan 8.280 nan 0.000 0.508 54 A N 1.594 124.426 122.820 0.019 0.000 1.908 54 A HA -0.220 4.101 4.320 0.002 0.000 0.218 54 A C 2.127 179.627 177.584 -0.140 0.000 1.181 54 A CA 1.710 53.695 52.037 -0.087 0.000 0.627 54 A CB -0.313 18.582 19.000 -0.174 0.000 0.818 54 A HN 0.319 nan 8.150 nan 0.000 0.445 55 K N -0.324 119.929 120.400 -0.245 0.000 2.057 55 K HA -0.130 4.191 4.320 0.002 0.000 0.207 55 K C 2.093 178.667 176.600 -0.044 0.000 1.049 55 K CA 1.609 57.780 56.287 -0.193 0.000 0.931 55 K CB -0.187 32.175 32.500 -0.230 0.000 0.714 55 K HN 0.436 nan 8.250 nan 0.000 0.440 56 K N 0.858 121.265 120.400 0.011 0.000 2.097 56 K HA -0.094 4.227 4.320 0.002 0.000 0.206 56 K C 2.129 178.912 176.600 0.304 0.000 1.049 56 K CA 1.058 57.409 56.287 0.107 0.000 0.933 56 K CB -0.124 32.368 32.500 -0.012 0.000 0.717 56 K HN 0.078 nan 8.250 nan 0.000 0.442 57 L N 0.637 122.007 121.223 0.244 0.000 2.017 57 L HA -0.185 4.156 4.340 0.002 0.000 0.208 57 L C 2.345 179.309 176.870 0.157 0.000 1.073 57 L CA 1.157 56.145 54.840 0.245 0.000 0.745 57 L CB -0.474 41.637 42.059 0.087 0.000 0.894 57 L HN 0.143 nan 8.230 nan 0.000 0.432 58 I N -0.028 120.582 120.570 0.066 0.000 2.208 58 I HA -0.331 3.840 4.170 0.002 0.000 0.245 58 I C 2.464 178.591 176.117 0.017 0.000 1.097 58 I CA 1.554 62.866 61.300 0.021 0.000 1.363 58 I CB -0.227 37.759 38.000 -0.024 0.000 1.051 58 I HN 0.160 nan 8.210 nan 0.000 0.413 59 I N -0.057 120.533 120.570 0.034 0.000 2.151 59 I HA -0.358 3.813 4.170 0.002 0.000 0.243 59 I C 2.471 178.586 176.117 -0.004 0.000 1.080 59 I CA 1.706 63.017 61.300 0.018 0.000 1.339 59 I CB -0.400 37.622 38.000 0.037 0.000 1.039 59 I HN 0.172 nan 8.210 nan 0.000 0.409 60 F N 1.207 121.051 119.950 -0.177 0.000 2.171 60 F HA -0.182 4.346 4.527 0.001 0.000 0.300 60 F C 2.160 177.804 175.800 -0.260 0.000 1.090 60 F CA 1.537 59.303 58.000 -0.390 0.000 1.293 60 F CB -0.142 38.258 39.000 -1.001 0.000 1.013 60 F HN -0.102 nan 8.300 nan 0.000 0.486 61 L N -0.070 121.082 121.223 -0.118 0.000 2.056 61 L HA -0.236 4.105 4.340 0.002 0.000 0.207 61 L C 2.262 179.022 176.870 -0.183 0.000 1.078 61 L CA 1.119 55.865 54.840 -0.157 0.000 0.749 61 L CB -0.895 41.144 42.059 -0.033 0.000 0.901 61 L HN 0.133 nan 8.230 nan 0.000 0.433 62 N N 0.670 119.293 118.700 -0.128 0.000 2.069 62 N HA -0.229 4.512 4.740 0.002 0.000 0.191 62 N C 1.685 177.107 175.510 -0.148 0.000 1.031 62 N CA 1.837 54.821 53.050 -0.110 0.000 0.852 62 N CB -0.285 38.159 38.487 -0.070 0.000 1.018 62 N HN 0.575 nan 8.380 nan 0.000 0.423 63 E N -0.017 120.064 120.200 -0.198 0.000 2.208 63 E HA -0.035 4.316 4.350 0.002 0.000 0.193 63 E C 0.714 177.160 176.600 -0.258 0.000 0.988 63 E CA 0.771 57.049 56.400 -0.203 0.000 0.828 63 E CB -0.207 29.381 29.700 -0.188 0.000 0.763 63 E HN 0.227 nan 8.360 nan 0.000 0.478 64 N N 1.031 119.507 118.700 -0.373 0.000 2.370 64 N HA 0.003 4.744 4.740 0.002 0.000 0.198 64 N C -0.441 174.944 175.510 -0.207 0.000 1.156 64 N CA 0.186 53.031 53.050 -0.342 0.000 0.839 64 N CB 0.103 38.280 38.487 -0.517 0.000 0.989 64 N HN 0.127 nan 8.380 nan 0.000 0.468 65 N N -0.051 118.551 118.700 -0.164 0.000 2.721 65 N HA -0.150 4.591 4.740 0.002 0.000 0.249 65 N C -1.252 174.195 175.510 -0.104 0.000 1.072 65 N CA 0.407 53.388 53.050 -0.116 0.000 0.710 65 N CB -1.279 37.148 38.487 -0.099 0.000 0.993 65 N HN -0.019 nan 8.380 nan 0.000 0.547 66 V N 0.726 120.571 119.914 -0.115 0.000 2.370 66 V HA 0.373 4.494 4.120 0.002 0.000 0.279 66 V C -1.813 174.244 176.094 -0.062 0.000 1.029 66 V CA -1.522 60.727 62.300 -0.085 0.000 0.870 66 V CB 1.614 33.383 31.823 -0.090 0.000 0.984 66 V HN -0.008 nan 8.190 nan 0.000 0.451 67 P HA 0.071 nan 4.420 nan 0.000 0.264 67 P C -0.425 176.860 177.300 -0.024 0.000 1.193 67 P CA 0.094 63.174 63.100 -0.033 0.000 0.763 67 P CB 0.419 32.102 31.700 -0.028 0.000 0.810 68 V N 5.351 125.254 119.914 -0.019 0.000 2.432 68 V HA 0.114 4.235 4.120 0.002 0.000 0.271 68 V C 0.514 176.606 176.094 -0.002 0.000 1.046 68 V CA 0.162 62.457 62.300 -0.008 0.000 0.945 68 V CB 0.462 32.281 31.823 -0.007 0.000 0.992 68 V HN 0.483 nan 8.190 nan 0.000 0.471 69 Q N 5.254 125.056 119.800 0.003 0.000 2.456 69 Q HA 0.501 4.842 4.340 0.002 0.000 0.252 69 Q C -0.990 175.018 176.000 0.012 0.000 1.042 69 Q CA -0.199 55.607 55.803 0.005 0.000 0.766 69 Q CB 1.561 30.301 28.738 0.003 0.000 1.196 69 Q HN 0.662 nan 8.270 nan 0.000 0.504 70 L N 2.315 123.547 121.223 0.016 0.000 2.331 70 L HA 0.379 4.720 4.340 0.002 0.000 0.278 70 L C 0.780 177.663 176.870 0.022 0.000 1.106 70 L CA -0.330 54.524 54.840 0.023 0.000 0.824 70 L CB 0.519 42.595 42.059 0.028 0.000 1.142 70 L HN 0.560 nan 8.230 nan 0.000 0.443 71 T N -1.024 113.546 114.554 0.025 0.000 2.923 71 T HA 0.374 4.724 4.350 0.002 0.000 0.281 71 T C 0.359 175.074 174.700 0.025 0.000 0.995 71 T CA -0.830 61.284 62.100 0.022 0.000 0.985 71 T CB 1.445 70.327 68.868 0.022 0.000 1.114 71 T HN 0.614 nan 8.240 nan 0.000 0.548 72 S N 0.474 116.186 115.700 0.021 0.000 2.558 72 S HA 0.250 4.721 4.470 0.002 0.000 0.288 72 S C 0.072 174.686 174.600 0.023 0.000 1.318 72 S CA -0.857 57.355 58.200 0.020 0.000 1.056 72 S CB -0.384 62.825 63.200 0.015 0.000 0.853 72 S HN 0.585 nan 8.310 nan 0.000 0.505 73 I N 3.281 123.865 120.570 0.024 0.000 2.336 73 I HA 0.253 4.424 4.170 0.002 0.000 0.292 73 I C 0.643 176.770 176.117 0.018 0.000 0.991 73 I CA -0.137 61.178 61.300 0.026 0.000 1.227 73 I CB 1.185 39.204 38.000 0.030 0.000 1.366 73 I HN 0.944 nan 8.210 nan 0.000 0.466 74 S N 5.082 120.792 115.700 0.016 0.000 2.525 74 S HA 0.694 5.165 4.470 0.002 0.000 0.290 74 S C 0.170 174.774 174.600 0.008 0.000 1.152 74 S CA -0.878 57.327 58.200 0.009 0.000 1.072 74 S CB 1.851 65.055 63.200 0.006 0.000 1.027 74 S HN 0.731 nan 8.310 nan 0.000 0.500 75 A N 4.183 127.005 122.820 0.004 0.000 2.584 75 A HA 0.393 4.714 4.320 0.002 0.000 0.239 75 A C -1.458 176.134 177.584 0.014 0.000 1.043 75 A CA -0.688 51.352 52.037 0.005 0.000 0.756 75 A CB -0.952 18.043 19.000 -0.009 0.000 0.963 75 A HN 0.786 nan 8.150 nan 0.000 0.511 76 P HA 0.157 nan 4.420 nan 0.000 0.274 76 P C -0.241 177.090 177.300 0.051 0.000 1.237 76 P CA -0.444 62.671 63.100 0.026 0.000 0.793 76 P CB 0.447 32.173 31.700 0.043 0.000 0.977 77 E N 1.548 121.755 120.200 0.012 0.000 2.452 77 E HA -0.093 4.258 4.350 0.002 0.000 0.261 77 E C 0.472 177.007 176.600 -0.108 0.000 0.987 77 E CA -0.024 56.328 56.400 -0.081 0.000 0.926 77 E CB 0.002 29.585 29.700 -0.196 0.000 0.934 77 E HN 0.626 nan 8.360 nan 0.000 0.452 78 H N 1.613 120.480 119.070 -0.338 0.000 3.440 78 H HA 0.254 4.811 4.556 0.002 0.000 0.259 78 H C -0.420 174.699 175.328 -0.349 0.000 1.120 78 H CA -0.510 55.422 56.048 -0.193 0.000 1.191 78 H CB 0.541 30.310 29.762 0.011 0.000 1.537 78 H HN 0.266 nan 8.280 nan 0.000 0.547 79 K N 1.358 121.097 120.400 -1.102 0.000 2.234 79 K HA 0.376 4.697 4.320 0.002 0.000 0.277 79 K C -1.375 174.637 176.600 -0.980 0.000 1.038 79 K CA -0.336 55.495 56.287 -0.761 0.000 0.888 79 K CB 1.229 33.381 32.500 -0.581 0.000 1.091 79 K HN -0.016 nan 8.250 nan 0.000 0.467 80 F N 0.142 119.906 119.950 -0.311 0.000 2.603 80 F HA 0.245 4.773 4.527 0.002 0.000 0.317 80 F C 1.379 176.882 175.800 -0.494 0.000 1.066 80 F CA -0.799 56.827 58.000 -0.623 0.000 0.941 80 F CB 1.827 40.119 39.000 -1.181 0.000 1.291 80 F HN 0.484 nan 8.300 nan 0.000 0.472 81 E N 0.663 120.731 120.200 -0.219 0.000 2.216 81 E HA 0.381 4.732 4.350 0.002 0.000 0.192 81 E C 0.583 177.149 176.600 -0.058 0.000 0.973 81 E CA 0.267 56.626 56.400 -0.068 0.000 0.851 81 E CB 0.773 30.453 29.700 -0.033 0.000 0.804 81 E HN 0.770 nan 8.360 nan 0.000 0.477 82 G N -0.155 108.449 108.800 -0.327 0.000 2.322 82 G HA2 0.079 4.040 3.960 0.002 0.000 0.295 82 G HA3 0.079 4.040 3.960 0.002 0.000 0.295 82 G C -0.167 174.602 174.900 -0.219 0.000 1.369 82 G CA -0.814 44.208 45.100 -0.131 0.000 0.821 82 G HN 0.024 nan 8.290 nan 0.000 0.536 83 L N -0.042 121.209 121.223 0.046 0.000 2.042 83 L HA -0.092 4.249 4.340 0.002 0.000 0.210 83 L C 3.011 179.965 176.870 0.140 0.000 1.076 83 L CA 2.507 57.423 54.840 0.128 0.000 0.749 83 L CB -0.376 41.793 42.059 0.182 0.000 0.893 83 L HN 0.743 nan 8.230 nan 0.000 0.432 84 T N -1.095 113.503 114.554 0.074 0.000 2.674 84 T HA -0.285 4.066 4.350 0.002 0.000 0.265 84 T C 1.731 176.474 174.700 0.071 0.000 1.039 84 T CA 1.545 63.689 62.100 0.073 0.000 1.150 84 T CB -0.188 68.700 68.868 0.034 0.000 0.864 84 T HN 0.391 nan 8.240 nan 0.000 0.427 85 Q N 0.267 120.066 119.800 -0.001 0.000 2.096 85 Q HA -0.107 4.234 4.340 0.002 0.000 0.204 85 Q C 2.379 178.339 176.000 -0.066 0.000 0.982 85 Q CA 1.358 57.145 55.803 -0.027 0.000 0.850 85 Q CB -0.321 28.380 28.738 -0.062 0.000 0.901 85 Q HN 0.537 nan 8.270 nan 0.000 0.422 86 I N -0.108 120.349 120.570 -0.189 0.000 2.163 86 I HA -0.291 3.880 4.170 0.002 0.000 0.243 86 I C 1.844 177.828 176.117 -0.220 0.000 1.085 86 I CA 1.333 62.406 61.300 -0.379 0.000 1.347 86 I CB -0.223 37.429 38.000 -0.580 0.000 1.044 86 I HN 0.193 nan 8.210 nan 0.000 0.408 87 F N 0.576 120.530 119.950 0.006 0.000 2.367 87 F HA -0.123 4.405 4.527 0.001 0.000 0.298 87 F C 2.613 178.520 175.800 0.178 0.000 1.094 87 F CA 0.917 59.003 58.000 0.144 0.000 1.409 87 F CB -0.364 38.685 39.000 0.083 0.000 1.064 87 F HN 0.054 nan 8.300 nan 0.000 0.528 88 Q N 0.372 120.323 119.800 0.251 0.000 2.020 88 Q HA -0.222 4.119 4.340 0.002 0.000 0.202 88 Q C 2.155 178.254 176.000 0.164 0.000 0.982 88 Q CA 1.572 57.500 55.803 0.208 0.000 0.838 88 Q CB -0.240 28.573 28.738 0.125 0.000 0.899 88 Q HN 0.378 nan 8.270 nan 0.000 0.423 89 K N 0.282 120.727 120.400 0.076 0.000 2.057 89 K HA -0.132 4.189 4.320 0.002 0.000 0.207 89 K C 2.134 178.755 176.600 0.034 0.000 1.049 89 K CA 1.117 57.422 56.287 0.029 0.000 0.931 89 K CB -0.191 32.300 32.500 -0.015 0.000 0.714 89 K HN 0.149 nan 8.250 nan 0.000 0.440 90 A N 0.926 123.767 122.820 0.036 0.000 1.877 90 A HA -0.219 4.102 4.320 0.002 0.000 0.216 90 A C 2.085 179.701 177.584 0.053 0.000 1.186 90 A CA 1.431 53.492 52.037 0.039 0.000 0.620 90 A CB -0.845 18.219 19.000 0.106 0.000 0.822 90 A HN 0.404 nan 8.150 nan 0.000 0.443 91 Y N 1.064 121.410 120.300 0.077 0.000 2.165 91 Y HA -0.202 4.349 4.550 0.002 0.000 0.286 91 Y C 2.166 178.095 175.900 0.050 0.000 1.155 91 Y CA 2.056 60.214 58.100 0.096 0.000 1.164 91 Y CB -0.619 37.953 38.460 0.186 0.000 0.978 91 Y HN 0.524 nan 8.280 nan 0.000 0.513 92 E N -1.515 118.656 120.200 -0.049 0.000 2.077 92 E HA -0.272 4.079 4.350 0.002 0.000 0.193 92 E C 2.044 178.609 176.600 -0.059 0.000 0.989 92 E CA 1.323 57.641 56.400 -0.138 0.000 0.800 92 E CB -0.362 29.310 29.700 -0.046 0.000 0.746 92 E HN 0.605 nan 8.360 nan 0.000 0.452 93 H N 1.068 120.091 119.070 -0.078 0.000 2.353 93 H HA -0.091 4.465 4.556 0.001 0.000 0.300 93 H C 1.874 177.206 175.328 0.006 0.000 1.090 93 H CA 1.588 57.615 56.048 -0.034 0.000 1.327 93 H CB 0.224 29.938 29.762 -0.081 0.000 1.383 93 H HN 0.018 nan 8.280 nan 0.000 0.508 94 E N 0.552 120.703 120.200 -0.082 0.000 2.110 94 E HA -0.177 4.174 4.350 0.002 0.000 0.193 94 E C 2.259 178.777 176.600 -0.137 0.000 0.988 94 E CA 0.963 57.295 56.400 -0.113 0.000 0.804 94 E CB -0.179 29.483 29.700 -0.064 0.000 0.745 94 E HN 0.696 nan 8.360 nan 0.000 0.458 95 Q N -0.248 119.445 119.800 -0.178 0.000 2.061 95 Q HA -0.190 4.151 4.340 0.002 0.000 0.204 95 Q C 2.298 178.223 176.000 -0.126 0.000 0.984 95 Q CA 1.414 57.110 55.803 -0.179 0.000 0.846 95 Q CB -0.335 28.239 28.738 -0.273 0.000 0.902 95 Q HN 0.491 nan 8.270 nan 0.000 0.421 96 H N 0.398 119.344 119.070 -0.205 0.000 2.387 96 H HA -0.131 4.426 4.556 0.002 0.000 0.299 96 H C 1.812 177.017 175.328 -0.206 0.000 1.090 96 H CA 1.192 57.128 56.048 -0.186 0.000 1.332 96 H CB 0.290 29.945 29.762 -0.178 0.000 1.386 96 H HN 0.174 nan 8.280 nan 0.000 0.516 97 I N 0.842 121.180 120.570 -0.387 0.000 2.252 97 I HA -0.198 3.973 4.170 0.002 0.000 0.245 97 I C 2.638 178.553 176.117 -0.336 0.000 1.102 97 I CA 0.795 61.861 61.300 -0.389 0.000 1.385 97 I CB -1.321 36.519 38.000 -0.268 0.000 1.064 97 I HN 0.205 nan 8.210 nan 0.000 0.414 98 S N 0.337 115.881 115.700 -0.259 0.000 2.370 98 S HA -0.244 4.227 4.470 0.002 0.000 0.226 98 S C 1.942 176.410 174.600 -0.221 0.000 1.033 98 S CA 1.507 59.571 58.200 -0.226 0.000 1.011 98 S CB -0.306 62.818 63.200 -0.126 0.000 0.852 98 S HN 0.505 nan 8.310 nan 0.000 0.457 99 E N 1.153 121.229 120.200 -0.206 0.000 2.085 99 E HA -0.179 4.172 4.350 0.002 0.000 0.194 99 E C 2.122 178.603 176.600 -0.199 0.000 0.994 99 E CA 1.521 57.818 56.400 -0.171 0.000 0.801 99 E CB -0.124 29.497 29.700 -0.130 0.000 0.743 99 E HN 0.631 nan 8.360 nan 0.000 0.453 100 S N 0.006 115.530 115.700 -0.293 0.000 2.406 100 S HA -0.080 4.391 4.470 0.002 0.000 0.228 100 S C 2.034 176.519 174.600 -0.192 0.000 1.020 100 S CA 0.695 58.745 58.200 -0.249 0.000 0.965 100 S CB -0.429 62.570 63.200 -0.334 0.000 0.798 100 S HN 0.300 nan 8.310 nan 0.000 0.488 101 I N 2.561 122.984 120.570 -0.246 0.000 2.163 101 I HA -0.177 3.994 4.170 0.002 0.000 0.240 101 I C 2.441 178.435 176.117 -0.206 0.000 1.081 101 I CA 1.194 62.337 61.300 -0.262 0.000 1.353 101 I CB -0.708 37.004 38.000 -0.480 0.000 1.054 101 I HN 0.253 nan 8.210 nan 0.000 0.407 102 N N 1.146 119.730 118.700 -0.194 0.000 2.091 102 N HA -0.272 4.469 4.740 0.002 0.000 0.193 102 N C 1.576 177.039 175.510 -0.079 0.000 1.021 102 N CA 1.584 54.553 53.050 -0.135 0.000 0.862 102 N CB -0.905 37.513 38.487 -0.116 0.000 1.018 102 N HN 0.476 nan 8.380 nan 0.000 0.429 103 N N 0.814 119.470 118.700 -0.074 0.000 2.120 103 N HA -0.092 4.649 4.740 0.002 0.000 0.188 103 N C 1.724 177.237 175.510 0.005 0.000 1.024 103 N CA 0.789 53.822 53.050 -0.029 0.000 0.852 103 N CB 0.021 38.483 38.487 -0.042 0.000 1.003 103 N HN 0.211 nan 8.380 nan 0.000 0.424 104 I N 0.741 121.297 120.570 -0.024 0.000 2.202 104 I HA -0.219 3.952 4.170 0.002 0.000 0.242 104 I C 2.312 178.456 176.117 0.044 0.000 1.091 104 I CA 0.737 62.044 61.300 0.011 0.000 1.368 104 I CB -0.321 37.672 38.000 -0.012 0.000 1.058 104 I HN -0.023 nan 8.210 nan 0.000 0.410 105 V N 1.005 120.906 119.914 -0.021 0.000 2.343 105 V HA -0.334 3.787 4.120 0.002 0.000 0.247 105 V C 2.219 178.378 176.094 0.108 0.000 1.051 105 V CA 2.415 64.709 62.300 -0.011 0.000 1.036 105 V CB -0.747 30.983 31.823 -0.154 0.000 0.654 105 V HN 0.467 nan 8.190 nan 0.000 0.451 106 D N -0.663 119.780 120.400 0.071 0.000 2.117 106 D HA -0.245 4.396 4.640 0.002 0.000 0.197 106 D C 2.074 178.416 176.300 0.070 0.000 0.987 106 D CA 1.696 55.740 54.000 0.074 0.000 0.829 106 D CB -0.166 40.660 40.800 0.043 0.000 0.961 106 D HN 0.644 nan 8.370 nan 0.000 0.460 107 H N -0.705 118.373 119.070 0.013 0.000 2.387 107 H HA 0.057 4.614 4.556 0.001 0.000 0.299 107 H C 1.900 177.232 175.328 0.007 0.000 1.090 107 H CA 1.704 57.756 56.048 0.008 0.000 1.332 107 H CB -0.167 29.599 29.762 0.006 0.000 1.386 107 H HN 0.180 nan 8.280 nan 0.000 0.516 108 A N 0.583 123.476 122.820 0.121 0.000 1.908 108 A HA -0.152 4.169 4.320 0.002 0.000 0.218 108 A C 2.450 179.967 177.584 -0.112 0.000 1.181 108 A CA 1.728 53.799 52.037 0.056 0.000 0.627 108 A CB -0.768 18.320 19.000 0.146 0.000 0.818 108 A HN 0.517 nan 8.150 nan 0.000 0.445 109 I N -0.639 119.894 120.570 -0.061 0.000 2.179 109 I HA -0.268 3.903 4.170 0.002 0.000 0.242 109 I C 2.458 178.483 176.117 -0.153 0.000 1.088 109 I CA 1.607 62.817 61.300 -0.150 0.000 1.357 109 I CB -0.348 37.639 38.000 -0.023 0.000 1.051 109 I HN 0.280 nan 8.210 nan 0.000 0.409 110 K N 0.631 120.938 120.400 -0.156 0.000 2.103 110 K HA -0.146 4.175 4.320 0.002 0.000 0.207 110 K C 1.871 178.343 176.600 -0.213 0.000 1.048 110 K CA 1.895 58.071 56.287 -0.186 0.000 0.930 110 K CB -0.179 32.172 32.500 -0.248 0.000 0.716 110 K HN 0.409 nan 8.250 nan 0.000 0.444 111 S N 0.045 115.585 115.700 -0.267 0.000 2.557 111 S HA 0.156 4.627 4.470 0.002 0.000 0.223 111 S C -0.041 174.489 174.600 -0.115 0.000 0.969 111 S CA -0.432 57.659 58.200 -0.181 0.000 0.927 111 S CB 0.015 63.109 63.200 -0.177 0.000 0.806 111 S HN 0.177 nan 8.310 nan 0.000 0.489 112 K N 0.826 121.128 120.400 -0.164 0.000 3.069 112 K HA -0.169 4.152 4.320 0.002 0.000 0.267 112 K C -0.837 175.653 176.600 -0.183 0.000 1.082 112 K CA 0.886 57.072 56.287 -0.168 0.000 0.782 112 K CB -1.828 30.680 32.500 0.013 0.000 1.230 112 K HN 0.459 nan 8.250 nan 0.000 0.488 113 D N 0.745 121.014 120.400 -0.220 0.000 2.522 113 D HA 0.074 4.715 4.640 0.002 0.000 0.218 113 D C 0.883 177.132 176.300 -0.085 0.000 1.149 113 D CA -0.191 53.771 54.000 -0.065 0.000 0.981 113 D CB 0.267 41.090 40.800 0.038 0.000 1.041 113 D HN 0.204 nan 8.370 nan 0.000 0.518 114 H N 1.564 120.701 119.070 0.112 0.000 2.535 114 H HA 0.086 4.643 4.556 0.001 0.000 0.273 114 H C 1.682 177.140 175.328 0.216 0.000 0.983 114 H CA 0.791 56.921 56.048 0.137 0.000 1.238 114 H CB 0.496 30.269 29.762 0.019 0.000 1.412 114 H HN 0.480 nan 8.280 nan 0.000 0.562 115 A N 0.576 123.564 122.820 0.280 0.000 1.873 115 A HA -0.139 4.182 4.320 0.002 0.000 0.215 115 A C 2.539 180.333 177.584 0.351 0.000 1.186 115 A CA 1.934 54.148 52.037 0.296 0.000 0.616 115 A CB -0.725 18.428 19.000 0.255 0.000 0.823 115 A HN 0.292 nan 8.150 nan 0.000 0.442 116 T N -0.926 113.824 114.554 0.327 0.000 2.737 116 T HA -0.093 4.258 4.350 0.002 0.000 0.265 116 T C 1.619 176.429 174.700 0.184 0.000 1.038 116 T CA 1.413 63.670 62.100 0.263 0.000 1.144 116 T CB -0.425 68.595 68.868 0.254 0.000 0.866 116 T HN 0.455 nan 8.240 nan 0.000 0.434 117 F N 2.931 122.919 119.950 0.063 0.000 2.065 117 F HA -0.230 4.298 4.527 0.002 0.000 0.298 117 F C 2.421 178.251 175.800 0.050 0.000 1.112 117 F CA 1.698 59.719 58.000 0.035 0.000 1.212 117 F CB -0.331 38.703 39.000 0.057 0.000 0.975 117 F HN 0.109 nan 8.300 nan 0.000 0.476 118 N N 0.200 119.137 118.700 0.395 0.000 2.120 118 N HA -0.283 4.458 4.740 0.002 0.000 0.188 118 N C 2.135 177.721 175.510 0.127 0.000 1.024 118 N CA 1.756 54.968 53.050 0.270 0.000 0.852 118 N CB -0.640 38.027 38.487 0.299 0.000 1.003 118 N HN 0.490 nan 8.380 nan 0.000 0.424 119 F N 1.554 121.490 119.950 -0.023 0.000 2.171 119 F HA -0.033 4.495 4.527 0.001 0.000 0.300 119 F C 2.002 177.676 175.800 -0.209 0.000 1.090 119 F CA 0.948 58.879 58.000 -0.114 0.000 1.293 119 F CB -0.176 38.515 39.000 -0.515 0.000 1.013 119 F HN -0.018 nan 8.300 nan 0.000 0.486 120 L N 0.466 121.371 121.223 -0.531 0.000 2.622 120 L HA -0.120 4.221 4.340 0.002 0.000 0.233 120 L C 2.196 178.603 176.870 -0.772 0.000 1.156 120 L CA 0.067 54.444 54.840 -0.771 0.000 0.866 120 L CB -0.603 41.181 42.059 -0.458 0.000 0.980 120 L HN 0.228 nan 8.230 nan 0.000 0.448 121 Q N 0.220 119.690 119.800 -0.549 0.000 2.084 121 Q HA -0.204 4.137 4.340 0.002 0.000 0.202 121 Q C 2.081 177.895 176.000 -0.310 0.000 0.978 121 Q CA 1.780 57.353 55.803 -0.383 0.000 0.844 121 Q CB -0.472 28.152 28.738 -0.190 0.000 0.898 121 Q HN 0.762 nan 8.270 nan 0.000 0.426 122 W N -0.214 120.954 121.300 -0.220 0.000 2.342 122 W HA -0.219 4.443 4.660 0.002 0.000 0.297 122 W C 1.651 178.100 176.519 -0.117 0.000 1.213 122 W CA 0.809 58.063 57.345 -0.153 0.000 1.251 122 W CB -1.246 28.118 29.460 -0.161 0.000 1.136 122 W HN 0.086 nan 8.180 nan 0.000 0.526 123 Y N 2.308 121.684 120.300 -1.540 0.000 2.184 123 Y HA -0.138 4.413 4.550 0.001 0.000 0.290 123 Y C 2.754 178.214 175.900 -0.733 0.000 1.129 123 Y CA 1.815 58.987 58.100 -1.547 0.000 1.144 123 Y CB -1.015 36.281 38.460 -1.939 0.000 0.995 123 Y HN -0.182 nan 8.280 nan 0.000 0.513 124 V N 0.572 120.110 119.914 -0.628 0.000 2.282 124 V HA -0.377 3.744 4.120 0.002 0.000 0.249 124 V C 2.702 178.630 176.094 -0.276 0.000 1.057 124 V CA 2.102 64.121 62.300 -0.468 0.000 1.032 124 V CB -1.711 29.877 31.823 -0.391 0.000 0.645 124 V HN 0.500 nan 8.190 nan 0.000 0.447 125 A N -0.658 122.049 122.820 -0.188 0.000 1.873 125 A HA -0.225 4.096 4.320 0.002 0.000 0.215 125 A C 2.205 179.803 177.584 0.023 0.000 1.186 125 A CA 1.824 53.837 52.037 -0.042 0.000 0.616 125 A CB -0.472 18.529 19.000 0.001 0.000 0.823 125 A HN 0.619 nan 8.150 nan 0.000 0.442 126 E N -1.064 119.148 120.200 0.020 0.000 2.106 126 E HA -0.228 4.123 4.350 0.002 0.000 0.192 126 E C 2.256 178.886 176.600 0.051 0.000 0.984 126 E CA 1.267 57.729 56.400 0.103 0.000 0.806 126 E CB -0.101 29.748 29.700 0.248 0.000 0.750 126 E HN 0.653 nan 8.360 nan 0.000 0.458 127 Q N 0.416 120.142 119.800 -0.122 0.000 2.084 127 Q HA -0.225 4.116 4.340 0.002 0.000 0.202 127 Q C 1.875 177.874 176.000 -0.000 0.000 0.978 127 Q CA 1.881 57.604 55.803 -0.133 0.000 0.844 127 Q CB -0.375 28.117 28.738 -0.411 0.000 0.898 127 Q HN 0.344 nan 8.270 nan 0.000 0.426 128 H N 0.176 119.193 119.070 -0.088 0.000 2.353 128 H HA -0.077 4.480 4.556 0.001 0.000 0.300 128 H C 1.841 177.195 175.328 0.044 0.000 1.090 128 H CA 2.081 58.113 56.048 -0.027 0.000 1.327 128 H CB -0.095 29.638 29.762 -0.048 0.000 1.383 128 H HN 0.538 nan 8.280 nan 0.000 0.508 129 E N 0.231 120.443 120.200 0.020 0.000 2.085 129 E HA -0.224 4.127 4.350 0.002 0.000 0.194 129 E C 1.976 178.611 176.600 0.059 0.000 0.994 129 E CA 1.554 57.961 56.400 0.011 0.000 0.801 129 E CB -0.012 29.736 29.700 0.080 0.000 0.743 129 E HN 0.701 nan 8.360 nan 0.000 0.453 130 E N 0.330 120.615 120.200 0.142 0.000 2.051 130 E HA -0.216 4.135 4.350 0.002 0.000 0.192 130 E C 2.135 178.922 176.600 0.310 0.000 0.991 130 E CA 1.147 57.713 56.400 0.275 0.000 0.799 130 E CB -0.091 29.839 29.700 0.384 0.000 0.748 130 E HN 0.335 nan 8.360 nan 0.000 0.449 131 E N 0.508 120.815 120.200 0.178 0.000 2.077 131 E HA -0.183 4.168 4.350 0.002 0.000 0.193 131 E C 2.157 178.865 176.600 0.179 0.000 0.989 131 E CA 1.037 57.563 56.400 0.210 0.000 0.800 131 E CB 0.173 29.942 29.700 0.114 0.000 0.746 131 E HN 0.045 nan 8.360 nan 0.000 0.452 132 V N 1.304 121.194 119.914 -0.040 0.000 2.332 132 V HA -0.264 3.856 4.120 0.002 0.000 0.248 132 V C 2.429 178.510 176.094 -0.022 0.000 1.055 132 V CA 1.521 63.769 62.300 -0.087 0.000 1.038 132 V CB -0.484 31.219 31.823 -0.199 0.000 0.651 132 V HN 0.331 nan 8.190 nan 0.000 0.450 133 L N -0.567 120.677 121.223 0.035 0.000 2.042 133 L HA -0.143 4.198 4.340 0.002 0.000 0.210 133 L C 2.141 178.974 176.870 -0.061 0.000 1.076 133 L CA 2.071 56.913 54.840 0.002 0.000 0.749 133 L CB -0.762 41.335 42.059 0.063 0.000 0.893 133 L HN 0.253 nan 8.230 nan 0.000 0.432 134 F N -0.013 119.956 119.950 0.032 0.000 2.186 134 F HA -0.179 4.349 4.527 0.002 0.000 0.299 134 F C 2.549 178.228 175.800 -0.203 0.000 1.090 134 F CA 1.711 59.744 58.000 0.055 0.000 1.307 134 F CB -0.519 38.618 39.000 0.228 0.000 1.019 134 F HN 0.077 nan 8.300 nan 0.000 0.489 135 K N 0.804 121.054 120.400 -0.250 0.000 2.032 135 K HA -0.216 4.105 4.320 0.002 0.000 0.209 135 K C 1.519 177.927 176.600 -0.321 0.000 1.048 135 K CA 2.171 58.095 56.287 -0.606 0.000 0.927 135 K CB -0.635 31.590 32.500 -0.457 0.000 0.712 135 K HN 0.157 nan 8.250 nan 0.000 0.441 136 D N 0.830 121.109 120.400 -0.202 0.000 2.104 136 D HA -0.132 4.509 4.640 0.002 0.000 0.194 136 D C 2.129 178.309 176.300 -0.200 0.000 0.994 136 D CA 1.223 55.126 54.000 -0.162 0.000 0.830 136 D CB -0.256 40.482 40.800 -0.104 0.000 0.959 136 D HN 0.296 nan 8.370 nan 0.000 0.452 137 I N 0.584 120.994 120.570 -0.266 0.000 2.179 137 I HA -0.224 3.947 4.170 0.002 0.000 0.242 137 I C 2.588 178.460 176.117 -0.408 0.000 1.088 137 I CA 0.590 61.649 61.300 -0.402 0.000 1.357 137 I CB -0.138 37.428 38.000 -0.724 0.000 1.051 137 I HN 0.036 nan 8.210 nan 0.000 0.409 138 L N 0.514 121.557 121.223 -0.299 0.000 2.042 138 L HA -0.299 4.042 4.340 0.002 0.000 0.210 138 L C 2.164 178.920 176.870 -0.190 0.000 1.076 138 L CA 1.822 56.547 54.840 -0.191 0.000 0.749 138 L CB -0.541 41.458 42.059 -0.100 0.000 0.893 138 L HN 0.308 nan 8.230 nan 0.000 0.432 139 D N -0.169 120.109 120.400 -0.204 0.000 2.104 139 D HA -0.226 4.415 4.640 0.002 0.000 0.194 139 D C 2.139 178.317 176.300 -0.204 0.000 0.994 139 D CA 1.239 55.134 54.000 -0.175 0.000 0.830 139 D CB 0.053 40.755 40.800 -0.164 0.000 0.959 139 D HN 0.050 nan 8.370 nan 0.000 0.452 140 K N 0.249 120.485 120.400 -0.273 0.000 2.057 140 K HA 0.051 4.371 4.320 0.002 0.000 0.206 140 K C 2.127 178.537 176.600 -0.317 0.000 1.050 140 K CA 0.389 56.454 56.287 -0.371 0.000 0.935 140 K CB -0.379 31.756 32.500 -0.609 0.000 0.715 140 K HN 0.159 nan 8.250 nan 0.000 0.439 141 I N 0.980 121.378 120.570 -0.287 0.000 2.163 141 I HA -0.304 3.867 4.170 0.002 0.000 0.243 141 I C 2.016 178.044 176.117 -0.148 0.000 1.085 141 I CA 1.306 62.474 61.300 -0.219 0.000 1.347 141 I CB -0.228 37.637 38.000 -0.225 0.000 1.044 141 I HN 0.217 nan 8.210 nan 0.000 0.408 142 E N 0.437 120.559 120.200 -0.131 0.000 2.077 142 E HA -0.237 4.114 4.350 0.002 0.000 0.193 142 E C 2.161 178.701 176.600 -0.099 0.000 0.989 142 E CA 1.144 57.489 56.400 -0.092 0.000 0.800 142 E CB -0.463 29.192 29.700 -0.075 0.000 0.746 142 E HN 0.349 nan 8.360 nan 0.000 0.452 143 L N 1.035 122.180 121.223 -0.130 0.000 2.042 143 L HA -0.158 4.183 4.340 0.002 0.000 0.210 143 L C 2.214 179.013 176.870 -0.118 0.000 1.076 143 L CA 1.420 56.184 54.840 -0.126 0.000 0.749 143 L CB -0.303 41.660 42.059 -0.159 0.000 0.893 143 L HN 0.043 nan 8.230 nan 0.000 0.432 144 I N -0.827 119.660 120.570 -0.139 0.000 2.193 144 I HA 0.097 4.268 4.170 0.002 0.000 0.240 144 I C 1.369 177.439 176.117 -0.078 0.000 1.084 144 I CA 0.685 61.916 61.300 -0.114 0.000 1.365 144 I CB -0.825 37.095 38.000 -0.134 0.000 1.064 144 I HN 0.455 nan 8.210 nan 0.000 0.410 145 G N 0.847 109.604 108.800 -0.072 0.000 2.756 145 G HA2 -0.250 3.711 3.960 0.002 0.000 0.678 145 G HA3 -0.250 3.711 3.960 0.002 0.000 0.678 145 G C -0.208 174.673 174.900 -0.032 0.000 1.349 145 G CA 0.024 45.095 45.100 -0.049 0.000 0.847 145 G HN 0.386 nan 8.290 nan 0.000 0.548 146 N N 0.106 118.795 118.700 -0.018 0.000 2.280 146 N HA 0.135 4.876 4.740 0.002 0.000 0.192 146 N C 0.278 175.784 175.510 -0.007 0.000 1.109 146 N CA 0.073 53.124 53.050 0.003 0.000 0.855 146 N CB 0.518 39.016 38.487 0.018 0.000 0.974 146 N HN 0.594 nan 8.380 nan 0.000 0.482 147 E N 1.635 121.814 120.200 -0.035 0.000 2.289 147 E HA 0.053 4.404 4.350 0.002 0.000 0.278 147 E C -0.534 175.997 176.600 -0.116 0.000 1.032 147 E CA -0.263 56.102 56.400 -0.058 0.000 0.854 147 E CB 0.516 30.179 29.700 -0.062 0.000 1.046 147 E HN 0.177 nan 8.360 nan 0.000 0.409 148 N N 3.470 122.100 118.700 -0.116 0.000 2.560 148 N HA -0.271 4.470 4.740 0.002 0.000 0.296 148 N C 0.207 175.424 175.510 -0.488 0.000 1.257 148 N CA 0.641 53.559 53.050 -0.221 0.000 0.717 148 N CB -0.718 37.615 38.487 -0.257 0.000 0.951 148 N HN 0.919 nan 8.380 nan 0.000 0.542 149 H N -1.650 117.455 119.070 0.058 0.000 3.329 149 H HA -0.251 4.306 4.556 0.002 0.000 0.245 149 H C 1.152 176.561 175.328 0.134 0.000 1.099 149 H CA 1.393 57.506 56.048 0.109 0.000 1.186 149 H CB -1.745 28.077 29.762 0.099 0.000 1.243 149 H HN 0.567 nan 8.280 nan 0.000 0.319 150 G N 1.608 110.432 108.800 0.041 0.000 2.418 150 G HA2 -0.140 3.821 3.960 0.002 0.000 0.217 150 G HA3 -0.140 3.821 3.960 0.002 0.000 0.217 150 G C 1.856 176.795 174.900 0.065 0.000 1.158 150 G CA 0.980 46.104 45.100 0.039 0.000 0.771 150 G HN 0.388 nan 8.290 nan 0.000 0.545 151 L N -0.748 120.528 121.223 0.088 0.000 2.042 151 L HA -0.138 4.203 4.340 0.002 0.000 0.210 151 L C 2.610 179.558 176.870 0.130 0.000 1.076 151 L CA 1.691 56.590 54.840 0.099 0.000 0.749 151 L CB -0.400 41.732 42.059 0.122 0.000 0.893 151 L HN 0.404 nan 8.230 nan 0.000 0.432 152 Y N 0.586 120.931 120.300 0.075 0.000 2.128 152 Y HA -0.273 4.278 4.550 0.002 0.000 0.284 152 Y C 2.340 178.273 175.900 0.055 0.000 1.154 152 Y CA 1.612 59.753 58.100 0.069 0.000 1.149 152 Y CB -0.398 38.111 38.460 0.082 0.000 0.976 152 Y HN 0.016 nan 8.280 nan 0.000 0.505 153 L N -0.156 121.007 121.223 -0.101 0.000 2.083 153 L HA -0.219 4.122 4.340 0.002 0.000 0.209 153 L C 2.775 179.549 176.870 -0.160 0.000 1.083 153 L CA 1.215 55.935 54.840 -0.200 0.000 0.752 153 L CB -1.030 41.028 42.059 -0.001 0.000 0.899 153 L HN 0.392 nan 8.230 nan 0.000 0.433 154 A N -0.273 122.486 122.820 -0.102 0.000 1.930 154 A HA -0.253 4.067 4.320 0.002 0.000 0.217 154 A C 1.945 179.473 177.584 -0.093 0.000 1.175 154 A CA 1.924 53.899 52.037 -0.103 0.000 0.627 154 A CB -0.528 18.408 19.000 -0.107 0.000 0.815 154 A HN 0.395 nan 8.150 nan 0.000 0.443 155 D N -0.994 119.349 120.400 -0.094 0.000 2.117 155 D HA -0.151 4.490 4.640 0.002 0.000 0.197 155 D C 2.109 178.331 176.300 -0.129 0.000 0.987 155 D CA 1.284 55.236 54.000 -0.080 0.000 0.829 155 D CB -0.036 40.754 40.800 -0.018 0.000 0.961 155 D HN 0.270 nan 8.370 nan 0.000 0.460 156 Q N -0.764 118.893 119.800 -0.238 0.000 2.124 156 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 156 Q C 1.978 177.893 176.000 -0.143 0.000 0.977 156 Q CA 0.943 56.603 55.803 -0.238 0.000 0.850 156 Q CB -0.680 27.805 28.738 -0.422 0.000 0.901 156 Q HN 0.536 nan 8.270 nan 0.000 0.429 157 Y N 0.996 121.159 120.300 -0.228 0.000 2.114 157 Y HA -0.218 4.333 4.550 0.002 0.000 0.284 157 Y C 2.230 177.996 175.900 -0.224 0.000 1.143 157 Y CA 1.357 59.332 58.100 -0.209 0.000 1.135 157 Y CB -0.210 38.116 38.460 -0.224 0.000 0.980 157 Y HN -0.135 nan 8.280 nan 0.000 0.499 158 V N 0.829 120.610 119.914 -0.222 0.000 2.407 158 V HA -0.295 3.826 4.120 0.002 0.000 0.248 158 V C 2.389 178.350 176.094 -0.222 0.000 1.055 158 V CA 2.199 64.287 62.300 -0.353 0.000 1.049 158 V CB -0.726 30.884 31.823 -0.355 0.000 0.662 158 V HN 0.334 nan 8.190 nan 0.000 0.455 159 K N 0.455 120.772 120.400 -0.138 0.000 2.032 159 K HA -0.177 4.144 4.320 0.002 0.000 0.209 159 K C 2.205 178.751 176.600 -0.090 0.000 1.048 159 K CA 1.768 58.014 56.287 -0.067 0.000 0.927 159 K CB -0.661 31.807 32.500 -0.054 0.000 0.712 159 K HN 0.492 nan 8.250 nan 0.000 0.441 160 G N 1.383 110.081 108.800 -0.170 0.000 2.440 160 G HA2 -0.249 3.712 3.960 0.002 0.000 0.218 160 G HA3 -0.249 3.712 3.960 0.002 0.000 0.218 160 G C 1.517 176.305 174.900 -0.186 0.000 1.154 160 G CA 1.073 46.065 45.100 -0.180 0.000 0.767 160 G HN 0.282 nan 8.290 nan 0.000 0.552 161 I N 1.359 121.759 120.570 -0.283 0.000 2.179 161 I HA -0.205 3.966 4.170 0.002 0.000 0.242 161 I C 3.337 179.454 176.117 0.000 0.000 1.088 161 I CA 1.022 62.202 61.300 -0.199 0.000 1.357 161 I CB -0.292 37.517 38.000 -0.318 0.000 1.051 161 I HN 0.256 nan 8.210 nan 0.000 0.409 162 A N 0.824 123.699 122.820 0.093 0.000 1.892 162 A HA -0.263 4.058 4.320 0.002 0.000 0.218 162 A C 2.322 179.949 177.584 0.071 0.000 1.188 162 A CA 1.910 54.047 52.037 0.167 0.000 0.631 162 A CB -0.525 18.597 19.000 0.203 0.000 0.822 162 A HN 0.347 nan 8.150 nan 0.000 0.447 163 K N 0.051 120.469 120.400 0.030 0.000 2.097 163 K HA -0.101 4.220 4.320 0.002 0.000 0.205 163 K C 2.368 178.971 176.600 0.006 0.000 1.050 163 K CA 1.495 57.792 56.287 0.017 0.000 0.938 163 K CB -0.190 32.310 32.500 0.001 0.000 0.718 163 K HN 0.674 nan 8.250 nan 0.000 0.442 164 S N 0.823 116.516 115.700 -0.011 0.000 2.453 164 S HA -0.067 4.404 4.470 0.002 0.000 0.231 164 S C 1.762 176.363 174.600 0.003 0.000 1.005 164 S CA 0.546 58.737 58.200 -0.014 0.000 0.949 164 S CB -0.087 63.089 63.200 -0.039 0.000 0.774 164 S HN 0.221 nan 8.310 nan 0.000 0.510 165 R N 0.964 121.474 120.500 0.017 0.000 2.299 165 R HA 0.264 4.605 4.340 0.002 0.000 0.197 165 R C 0.615 176.931 176.300 0.026 0.000 0.971 165 R CA 0.246 56.362 56.100 0.027 0.000 1.030 165 R CB 0.085 30.409 30.300 0.041 0.000 0.932 165 R HN 0.433 nan 8.270 nan 0.000 0.477 1002 Q N 0.283 119.933 119.800 -0.250 0.000 2.156 1002 Q HA -0.240 4.101 4.340 0.002 0.000 0.292 1002 Q C 0.568 176.486 176.000 -0.137 0.000 1.057 1002 Q CA 1.004 56.712 55.803 -0.159 0.000 0.965 1002 Q CB -1.840 26.863 28.738 -0.059 0.000 1.351 1002 Q HN 0.299 nan 8.270 nan 0.000 0.559 1003 S N -0.533 114.880 115.700 -0.477 0.000 2.855 1003 S HA -0.278 4.193 4.470 0.002 0.000 0.444 1003 S C 0.792 175.086 174.600 -0.510 0.000 0.933 1003 S CA 1.263 59.261 58.200 -0.336 0.000 1.142 1003 S CB -1.043 62.038 63.200 -0.199 0.000 0.789 1003 S HN 0.749 nan 8.310 nan 0.000 0.487 1004 H N 1.409 120.491 119.070 0.019 0.000 3.451 1004 H HA -0.222 4.335 4.556 0.002 0.000 0.287 1004 H C 0.738 176.072 175.328 0.011 0.000 0.840 1004 H CA 1.305 57.334 56.048 -0.031 0.000 1.210 1004 H CB -1.761 27.999 29.762 -0.003 0.000 1.437 1004 H HN 0.894 nan 8.280 nan 0.000 0.734 1005 H N 0.000 119.088 119.070 0.031 0.000 2.539 1005 H HA 0.000 4.557 4.556 0.002 0.000 0.296 1005 H CA 0.000 56.076 56.048 0.047 0.000 1.023 1005 H CB 0.000 29.778 29.762 0.026 0.000 1.292 1005 H HN 0.000 nan 8.280 nan 0.000 0.496