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 3dv8_1_A DATA FIRST_RESID 4 DATA SEQUENCE ENYFPLWNDL NTAQKKLISD NLITQHVKKG TIIHNGNXDc TGLLLVKSGQ DATA SEQUENCE LRTYILSDEG REITLYRLFD XDXCLLSASc IXRSIQFEVT IEAEKDTDLW DATA SEQUENCE IIPAEIYKGI XKDSAPVANY TNELXATRFS DVXWLIEQIX WKSLDKRVAS DATA SEQUENCE FLLEETSIEG TNELKITHET IANHLGSHRE VITRXLRYFQ VEGLVKLSRG DATA SEQUENCE KITILDSKRL ETLQRS 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.342 176.600 -0.430 0.000 1.382 4 E CA 0.000 55.882 56.400 -0.864 0.000 0.976 4 E CB 0.000 29.133 29.700 -0.944 0.000 0.812 5 N N 0.229 118.847 118.700 -0.136 0.000 2.333 5 N HA -0.017 4.724 4.740 0.002 0.000 0.178 5 N C 0.969 176.490 175.510 0.019 0.000 1.018 5 N CA 0.958 53.991 53.050 -0.029 0.000 0.882 5 N CB 0.220 38.715 38.487 0.013 0.000 0.984 5 N HN 0.111 nan 8.380 nan 0.000 0.434 6 Y N -0.429 119.882 120.300 0.018 0.000 2.511 6 Y HA 0.153 4.704 4.550 0.002 0.000 0.279 6 Y C 0.122 176.146 175.900 0.207 0.000 1.157 6 Y CA -0.127 58.058 58.100 0.141 0.000 1.300 6 Y CB -0.095 38.532 38.460 0.278 0.000 1.052 6 Y HN -0.070 nan 8.280 nan 0.000 0.529 7 F N 3.830 123.837 119.950 0.095 0.000 2.325 7 F HA 0.424 4.953 4.527 0.002 0.000 0.369 7 F C -1.835 174.007 175.800 0.071 0.000 1.095 7 F CA -3.878 54.172 58.000 0.082 0.000 1.082 7 F CB 1.181 40.206 39.000 0.042 0.000 1.289 7 F HN -0.175 nan 8.300 nan 0.000 0.462 8 P HA -0.148 nan 4.420 nan 0.000 0.225 8 P C 1.645 178.690 177.300 -0.425 0.000 1.156 8 P CA 0.702 63.681 63.100 -0.201 0.000 0.787 8 P CB 0.404 32.067 31.700 -0.062 0.000 0.802 9 L N -1.069 119.566 121.223 -0.979 0.000 2.376 9 L HA 0.020 4.362 4.340 0.002 0.000 0.219 9 L C 2.231 178.785 176.870 -0.526 0.000 1.133 9 L CA 1.054 55.305 54.840 -0.981 0.000 0.816 9 L CB -1.322 39.842 42.059 -1.490 0.000 0.933 9 L HN -0.012 nan 8.230 nan 0.000 0.449 10 W N 0.704 121.682 121.300 -0.537 0.000 2.318 10 W HA -0.335 4.326 4.660 0.002 0.000 0.313 10 W C 1.845 178.315 176.519 -0.082 0.000 1.221 10 W CA 2.216 59.509 57.345 -0.087 0.000 1.266 10 W CB -0.363 29.141 29.460 0.074 0.000 1.150 10 W HN 0.376 nan 8.180 nan 0.000 0.496 11 N N 0.190 118.922 118.700 0.053 0.000 2.309 11 N HA -0.166 4.576 4.740 0.002 0.000 0.182 11 N C 1.040 176.485 175.510 -0.109 0.000 1.018 11 N CA 1.699 54.740 53.050 -0.015 0.000 0.876 11 N CB -0.430 38.073 38.487 0.026 0.000 0.972 11 N HN 0.052 nan 8.380 nan 0.000 0.434 12 D N 0.249 120.562 120.400 -0.145 0.000 2.289 12 D HA 0.024 4.665 4.640 0.002 0.000 0.207 12 D C 0.425 176.621 176.300 -0.172 0.000 0.966 12 D CA 0.320 54.234 54.000 -0.144 0.000 0.868 12 D CB 0.246 40.959 40.800 -0.145 0.000 0.943 12 D HN 0.253 nan 8.370 nan 0.000 0.514 13 L N 2.064 123.142 121.223 -0.242 0.000 2.436 13 L HA 0.080 4.421 4.340 0.002 0.000 0.265 13 L C 0.870 177.576 176.870 -0.275 0.000 1.168 13 L CA -0.737 53.944 54.840 -0.264 0.000 0.815 13 L CB 0.367 42.217 42.059 -0.349 0.000 1.109 13 L HN -0.033 nan 8.230 nan 0.000 0.462 14 N N -0.240 118.332 118.700 -0.213 0.000 2.405 14 N HA 0.135 4.877 4.740 0.002 0.000 0.269 14 N C 0.605 175.990 175.510 -0.208 0.000 1.249 14 N CA -0.527 52.416 53.050 -0.178 0.000 0.974 14 N CB 0.094 38.510 38.487 -0.119 0.000 1.204 14 N HN 0.466 nan 8.380 nan 0.000 0.565 15 T N -0.455 114.008 114.554 -0.150 0.000 2.652 15 T HA -0.154 4.198 4.350 0.002 0.000 0.267 15 T C 1.799 176.428 174.700 -0.118 0.000 1.039 15 T CA 2.202 64.224 62.100 -0.129 0.000 1.153 15 T CB -0.822 68.000 68.868 -0.076 0.000 0.863 15 T HN 0.680 nan 8.240 nan 0.000 0.428 16 A N 1.268 124.032 122.820 -0.094 0.000 1.908 16 A HA -0.215 4.106 4.320 0.002 0.000 0.218 16 A C 2.291 179.823 177.584 -0.087 0.000 1.181 16 A CA 1.859 53.852 52.037 -0.073 0.000 0.627 16 A CB -0.730 18.235 19.000 -0.059 0.000 0.818 16 A HN 0.583 nan 8.150 nan 0.000 0.445 17 Q N -0.558 119.171 119.800 -0.119 0.000 2.079 17 Q HA -0.140 4.202 4.340 0.002 0.000 0.200 17 Q C 2.133 178.033 176.000 -0.165 0.000 0.974 17 Q CA 1.640 57.368 55.803 -0.126 0.000 0.840 17 Q CB -0.177 28.477 28.738 -0.140 0.000 0.898 17 Q HN 0.638 nan 8.270 nan 0.000 0.430 18 K N 0.718 120.935 120.400 -0.305 0.000 2.063 18 K HA -0.170 4.151 4.320 0.002 0.000 0.208 18 K C 2.080 178.601 176.600 -0.131 0.000 1.048 18 K CA 1.070 57.054 56.287 -0.505 0.000 0.928 18 K CB -0.039 32.011 32.500 -0.750 0.000 0.713 18 K HN 0.028 nan 8.250 nan 0.000 0.442 19 K N 0.774 121.131 120.400 -0.072 0.000 2.062 19 K HA -0.111 4.210 4.320 0.002 0.000 0.205 19 K C 2.136 178.747 176.600 0.018 0.000 1.051 19 K CA 0.730 57.021 56.287 0.006 0.000 0.941 19 K CB -0.035 32.460 32.500 -0.007 0.000 0.719 19 K HN -0.004 nan 8.250 nan 0.000 0.440 20 L N 1.616 122.836 121.223 -0.005 0.000 2.046 20 L HA -0.126 4.215 4.340 0.002 0.000 0.208 20 L C 1.942 178.827 176.870 0.025 0.000 1.077 20 L CA 1.473 56.316 54.840 0.006 0.000 0.747 20 L CB -0.189 41.865 42.059 -0.008 0.000 0.896 20 L HN 0.178 nan 8.230 nan 0.000 0.432 21 I N -1.856 118.735 120.570 0.035 0.000 2.233 21 I HA -0.252 3.920 4.170 0.002 0.000 0.243 21 I C 2.629 178.780 176.117 0.056 0.000 1.093 21 I CA 1.309 62.639 61.300 0.051 0.000 1.380 21 I CB -0.545 37.498 38.000 0.072 0.000 1.067 21 I HN 0.270 nan 8.210 nan 0.000 0.413 22 S N 0.793 116.567 115.700 0.123 0.000 2.359 22 S HA -0.236 4.235 4.470 0.002 0.000 0.224 22 S C 1.615 176.243 174.600 0.046 0.000 1.035 22 S CA 2.035 60.297 58.200 0.104 0.000 1.018 22 S CB -0.317 63.010 63.200 0.211 0.000 0.876 22 S HN 0.371 nan 8.310 nan 0.000 0.448 23 D N 0.744 121.173 120.400 0.048 0.000 2.348 23 D HA 0.057 4.698 4.640 0.002 0.000 0.216 23 D C 0.856 177.174 176.300 0.030 0.000 0.970 23 D CA 0.664 54.685 54.000 0.035 0.000 0.889 23 D CB -0.438 40.380 40.800 0.031 0.000 0.912 23 D HN 0.573 nan 8.370 nan 0.000 0.524 24 N N -0.594 118.124 118.700 0.029 0.000 2.204 24 N HA 0.162 4.903 4.740 0.002 0.000 0.219 24 N C -0.167 175.362 175.510 0.032 0.000 1.151 24 N CA -0.187 52.881 53.050 0.030 0.000 0.867 24 N CB 1.053 39.559 38.487 0.031 0.000 1.043 24 N HN -0.004 nan 8.380 nan 0.000 0.516 25 L N 1.787 123.025 121.223 0.025 0.000 2.455 25 L HA 0.201 4.543 4.340 0.002 0.000 0.272 25 L C -0.200 176.722 176.870 0.087 0.000 1.174 25 L CA 0.266 55.129 54.840 0.039 0.000 0.869 25 L CB 0.567 42.620 42.059 -0.010 0.000 1.130 25 L HN 0.081 nan 8.230 nan 0.000 0.474 26 I N 3.000 123.633 120.570 0.106 0.000 2.330 26 I HA 0.192 4.363 4.170 0.002 0.000 0.289 26 I C 0.238 176.431 176.117 0.126 0.000 1.001 26 I CA -0.306 61.050 61.300 0.092 0.000 1.193 26 I CB 1.569 39.603 38.000 0.056 0.000 1.345 26 I HN 0.507 nan 8.210 nan 0.000 0.461 27 T N 6.139 120.757 114.554 0.107 0.000 2.889 27 T HA 0.309 4.661 4.350 0.002 0.000 0.291 27 T C -0.370 174.314 174.700 -0.026 0.000 0.995 27 T CA -0.333 61.782 62.100 0.025 0.000 1.092 27 T CB 1.102 69.984 68.868 0.024 0.000 0.954 27 T HN 0.559 nan 8.240 nan 0.000 0.506 28 Q N 1.868 121.617 119.800 -0.085 0.000 2.281 28 Q HA 0.226 4.567 4.340 0.002 0.000 0.263 28 Q C -1.819 174.147 176.000 -0.056 0.000 0.989 28 Q CA -0.712 55.062 55.803 -0.049 0.000 0.852 28 Q CB 1.345 30.058 28.738 -0.041 0.000 1.337 28 Q HN 0.827 nan 8.270 nan 0.000 0.418 29 H N 2.605 121.614 119.070 -0.101 0.000 2.552 29 H HA 0.540 5.097 4.556 0.002 0.000 0.311 29 H C -1.405 173.884 175.328 -0.065 0.000 1.071 29 H CA -0.168 55.823 56.048 -0.097 0.000 1.307 29 H CB 0.950 30.663 29.762 -0.083 0.000 1.416 29 H HN 0.281 nan 8.280 nan 0.000 0.464 30 V N 6.638 126.270 119.914 -0.470 0.000 2.384 30 V HA 0.247 4.369 4.120 0.002 0.000 0.287 30 V C 0.061 175.909 176.094 -0.410 0.000 1.020 30 V CA -1.011 61.099 62.300 -0.316 0.000 0.850 30 V CB 1.231 32.943 31.823 -0.184 0.000 0.987 30 V HN 0.785 nan 8.190 nan 0.000 0.436 31 K N 3.352 123.601 120.400 -0.252 0.000 2.202 31 K HA 0.295 4.617 4.320 0.002 0.000 0.264 31 K C 0.293 176.832 176.600 -0.102 0.000 1.010 31 K CA -0.636 55.556 56.287 -0.159 0.000 0.940 31 K CB 0.946 33.414 32.500 -0.053 0.000 0.983 31 K HN 0.777 nan 8.250 nan 0.000 0.475 32 K N -0.038 120.323 120.400 -0.066 0.000 2.448 32 K HA 0.102 4.423 4.320 0.002 0.000 0.278 32 K C 0.645 177.227 176.600 -0.030 0.000 1.009 32 K CA 0.371 56.633 56.287 -0.041 0.000 0.995 32 K CB 0.402 32.891 32.500 -0.019 0.000 0.917 32 K HN 0.759 nan 8.250 nan 0.000 0.481 33 G N 1.915 110.699 108.800 -0.027 0.000 2.195 33 G HA2 -0.239 3.723 3.960 0.002 0.000 0.246 33 G HA3 -0.239 3.723 3.960 0.002 0.000 0.246 33 G C -0.080 174.811 174.900 -0.014 0.000 0.984 33 G CA 0.226 45.313 45.100 -0.022 0.000 0.633 33 G HN 0.718 nan 8.290 nan 0.000 0.525 34 T N 1.828 116.369 114.554 -0.021 0.000 2.832 34 T HA 0.538 4.890 4.350 0.002 0.000 0.296 34 T C 0.824 175.524 174.700 0.001 0.000 0.968 34 T CA -0.004 62.086 62.100 -0.017 0.000 1.107 34 T CB 1.327 70.174 68.868 -0.035 0.000 0.916 34 T HN 0.307 nan 8.240 nan 0.000 0.517 35 I N 4.865 125.441 120.570 0.010 0.000 2.379 35 I HA 0.187 4.359 4.170 0.002 0.000 0.290 35 I C 1.625 177.745 176.117 0.005 0.000 1.063 35 I CA -0.186 61.127 61.300 0.021 0.000 1.351 35 I CB 0.745 38.751 38.000 0.010 0.000 1.410 35 I HN 0.731 nan 8.210 nan 0.000 0.505 36 I N 3.325 123.908 120.570 0.022 0.000 3.462 36 I HA 0.172 4.343 4.170 0.002 0.000 0.290 36 I C 0.632 176.797 176.117 0.080 0.000 1.236 36 I CA 0.637 61.956 61.300 0.031 0.000 1.418 36 I CB 0.249 38.261 38.000 0.020 0.000 1.102 36 I HN 0.547 nan 8.210 nan 0.000 0.441 37 H N 1.767 120.812 119.070 -0.042 0.000 2.856 37 H HA 0.376 4.934 4.556 0.002 0.000 0.355 37 H C -1.600 173.676 175.328 -0.085 0.000 1.079 37 H CA -0.534 55.479 56.048 -0.058 0.000 1.240 37 H CB 1.978 31.706 29.762 -0.057 0.000 1.701 37 H HN 0.116 nan 8.280 nan 0.000 0.527 38 N N 3.562 121.880 118.700 -0.637 0.000 2.791 38 N HA 0.247 4.989 4.740 0.002 0.000 0.265 38 N C 0.452 175.650 175.510 -0.520 0.000 1.580 38 N CA 0.732 53.510 53.050 -0.452 0.000 0.809 38 N CB 0.412 38.753 38.487 -0.242 0.000 1.178 38 N HN 1.108 nan 8.380 nan 0.000 0.499 39 G N 2.039 110.469 108.800 -0.616 0.000 2.596 39 G HA2 -0.377 3.584 3.960 0.002 0.000 0.295 39 G HA3 -0.377 3.584 3.960 0.002 0.000 0.295 39 G C 0.089 174.824 174.900 -0.275 0.000 1.240 39 G CA 0.024 44.927 45.100 -0.328 0.000 0.985 39 G HN 0.605 nan 8.290 nan 0.000 0.555 43 c N 2.259 120.930 118.600 0.118 0.000 3.319 43 c HA 0.222 4.793 4.570 0.002 0.000 0.200 43 c C 1.789 175.908 174.090 0.049 0.000 1.332 43 c CA 0.256 56.640 56.329 0.093 0.000 1.170 43 c CB -1.371 41.171 42.510 0.052 0.000 1.855 43 c HN 0.772 nan 8.230 nan 0.000 0.593 44 T N -0.125 114.463 114.554 0.057 0.000 2.643 44 T HA 0.412 4.764 4.350 0.002 0.000 0.264 44 T C 1.086 175.791 174.700 0.009 0.000 1.045 44 T CA 1.566 63.685 62.100 0.031 0.000 1.155 44 T CB -0.163 68.727 68.868 0.036 0.000 0.863 44 T HN 1.698 nan 8.240 nan 0.000 0.420 45 G N 0.353 109.140 108.800 -0.022 0.000 2.343 45 G HA2 0.399 4.361 3.960 0.002 0.000 0.289 45 G HA3 0.399 4.361 3.960 0.002 0.000 0.289 45 G C -1.983 172.866 174.900 -0.085 0.000 1.295 45 G CA -0.995 44.081 45.100 -0.039 0.000 0.869 45 G HN 0.431 nan 8.290 nan 0.000 0.522 46 L N 0.313 121.457 121.223 -0.132 0.000 2.416 46 L HA 0.554 4.896 4.340 0.002 0.000 0.272 46 L C 0.366 177.197 176.870 -0.065 0.000 1.161 46 L CA 0.149 54.890 54.840 -0.163 0.000 0.845 46 L CB 0.877 42.727 42.059 -0.348 0.000 1.119 46 L HN 0.416 nan 8.230 nan 0.000 0.464 47 L N 4.435 125.646 121.223 -0.020 0.000 2.313 47 L HA 0.490 4.831 4.340 0.002 0.000 0.283 47 L C -0.707 176.217 176.870 0.090 0.000 1.013 47 L CA -0.696 54.163 54.840 0.032 0.000 0.816 47 L CB 1.628 43.698 42.059 0.019 0.000 1.236 47 L HN 0.346 nan 8.230 nan 0.000 0.419 48 L N 4.531 125.846 121.223 0.153 0.000 2.280 48 L HA 0.411 4.753 4.340 0.002 0.000 0.287 48 L C -0.326 176.666 176.870 0.203 0.000 1.023 48 L CA -0.230 54.761 54.840 0.251 0.000 0.819 48 L CB 1.630 43.901 42.059 0.353 0.000 1.212 48 L HN 0.289 nan 8.230 nan 0.000 0.420 49 V N 6.776 126.784 119.914 0.156 0.000 2.397 49 V HA 0.094 4.215 4.120 0.002 0.000 0.262 49 V C 1.455 177.569 176.094 0.033 0.000 1.047 49 V CA -0.090 62.245 62.300 0.059 0.000 1.003 49 V CB 0.362 32.237 31.823 0.086 0.000 1.037 49 V HN 0.883 nan 8.190 nan 0.000 0.480 50 K N 3.168 123.413 120.400 -0.259 0.000 2.025 50 K HA -0.023 4.298 4.320 0.002 0.000 0.207 50 K C 0.792 177.290 176.600 -0.169 0.000 1.049 50 K CA 1.268 57.232 56.287 -0.539 0.000 0.933 50 K CB 0.188 32.037 32.500 -1.085 0.000 0.714 50 K HN 0.614 nan 8.250 nan 0.000 0.438 51 S N -1.095 114.530 115.700 -0.125 0.000 2.626 51 S HA 0.547 5.019 4.470 0.002 0.000 0.275 51 S C -0.764 173.835 174.600 -0.001 0.000 1.175 51 S CA -0.136 58.062 58.200 -0.005 0.000 0.982 51 S CB 1.377 64.569 63.200 -0.013 0.000 1.093 51 S HN 0.698 nan 8.310 nan 0.000 0.472 52 G N 2.737 111.570 108.800 0.054 0.000 2.332 52 G HA2 0.318 4.279 3.960 0.002 0.000 0.265 52 G HA3 0.318 4.279 3.960 0.002 0.000 0.265 52 G C -1.812 173.133 174.900 0.075 0.000 1.329 52 G CA -0.423 44.703 45.100 0.044 0.000 0.949 52 G HN 0.828 nan 8.290 nan 0.000 0.476 53 Q N -0.255 119.553 119.800 0.014 0.000 2.263 53 Q HA 0.628 4.970 4.340 0.002 0.000 0.262 53 Q C -1.475 174.468 176.000 -0.094 0.000 0.984 53 Q CA -0.637 55.132 55.803 -0.057 0.000 0.813 53 Q CB 1.615 30.366 28.738 0.023 0.000 1.299 53 Q HN 0.618 nan 8.270 nan 0.000 0.428 54 L N 2.510 123.643 121.223 -0.149 0.000 2.330 54 L HA 0.706 5.047 4.340 0.002 0.000 0.271 54 L C -0.352 176.454 176.870 -0.107 0.000 1.013 54 L CA -0.951 53.837 54.840 -0.087 0.000 0.816 54 L CB 2.043 44.076 42.059 -0.043 0.000 1.287 54 L HN 0.500 nan 8.230 nan 0.000 0.435 55 R N 0.955 121.433 120.500 -0.037 0.000 2.451 55 R HA 0.408 4.750 4.340 0.002 0.000 0.307 55 R C -1.410 174.911 176.300 0.035 0.000 0.965 55 R CA -0.361 55.730 56.100 -0.015 0.000 0.865 55 R CB 1.752 32.060 30.300 0.013 0.000 1.174 55 R HN 0.628 nan 8.270 nan 0.000 0.455 56 T N 5.731 120.180 114.554 -0.175 0.000 2.743 56 T HA 0.374 4.725 4.350 0.002 0.000 0.293 56 T C -0.976 173.683 174.700 -0.068 0.000 0.945 56 T CA -0.102 61.840 62.100 -0.263 0.000 1.030 56 T CB 0.239 68.594 68.868 -0.855 0.000 0.912 56 T HN 0.510 nan 8.240 nan 0.000 0.483 57 Y N 1.662 121.874 120.300 -0.146 0.000 2.689 57 Y HA 0.813 5.364 4.550 0.002 0.000 0.333 57 Y C -1.161 174.719 175.900 -0.033 0.000 1.190 57 Y CA -2.211 55.839 58.100 -0.082 0.000 1.063 57 Y CB 0.948 39.361 38.460 -0.078 0.000 1.294 57 Y HN 0.627 nan 8.280 nan 0.000 0.466 58 I N 0.356 120.951 120.570 0.041 0.000 2.646 58 I HA 0.764 4.935 4.170 0.002 0.000 0.299 58 I C -1.723 174.412 176.117 0.030 0.000 1.036 58 I CA -1.257 60.020 61.300 -0.037 0.000 1.074 58 I CB 2.405 40.413 38.000 0.014 0.000 1.258 58 I HN 0.632 nan 8.210 nan 0.000 0.430 59 L N 4.061 125.270 121.223 -0.024 0.000 2.341 59 L HA 0.474 4.816 4.340 0.002 0.000 0.278 59 L C 0.453 177.325 176.870 0.003 0.000 1.005 59 L CA -0.475 54.376 54.840 0.018 0.000 0.818 59 L CB 2.232 44.287 42.059 -0.006 0.000 1.259 59 L HN 0.925 nan 8.230 nan 0.000 0.418 60 S N -0.289 115.418 115.700 0.012 0.000 2.614 60 S HA 0.074 4.546 4.470 0.002 0.000 0.265 60 S C 0.791 175.390 174.600 -0.000 0.000 1.303 60 S CA -0.295 57.907 58.200 0.003 0.000 1.000 60 S CB 1.048 64.250 63.200 0.004 0.000 0.935 60 S HN 0.734 nan 8.310 nan 0.000 0.551 61 D N 0.186 120.584 120.400 -0.004 0.000 2.309 61 D HA -0.165 4.476 4.640 0.002 0.000 0.212 61 D C 0.906 177.204 176.300 -0.003 0.000 0.968 61 D CA 1.163 55.160 54.000 -0.007 0.000 0.882 61 D CB -0.507 40.288 40.800 -0.008 0.000 0.918 61 D HN 0.836 nan 8.370 nan 0.000 0.503 62 E N -0.479 119.721 120.200 0.000 0.000 2.437 62 E HA 0.294 4.646 4.350 0.002 0.000 0.189 62 E C 1.046 177.652 176.600 0.010 0.000 1.054 62 E CA 0.197 56.599 56.400 0.004 0.000 0.874 62 E CB 0.163 29.865 29.700 0.003 0.000 1.011 62 E HN 0.426 nan 8.360 nan 0.000 0.474 63 G N 2.212 111.018 108.800 0.011 0.000 2.162 63 G HA2 -0.270 3.691 3.960 0.002 0.000 0.260 63 G HA3 -0.270 3.691 3.960 0.002 0.000 0.260 63 G C 0.270 175.182 174.900 0.021 0.000 0.976 63 G CA -0.201 44.909 45.100 0.017 0.000 0.655 63 G HN 0.058 nan 8.290 nan 0.000 0.533 64 R N 0.746 121.259 120.500 0.022 0.000 2.539 64 R HA 0.560 4.902 4.340 0.002 0.000 0.275 64 R C 0.338 176.655 176.300 0.029 0.000 1.077 64 R CA 0.137 56.248 56.100 0.019 0.000 1.097 64 R CB 0.625 30.936 30.300 0.018 0.000 1.018 64 R HN 0.614 nan 8.270 nan 0.000 0.483 65 E N 1.130 121.339 120.200 0.016 0.000 2.343 65 E HA 0.546 4.898 4.350 0.002 0.000 0.270 65 E C -0.842 175.765 176.600 0.012 0.000 0.895 65 E CA -0.790 55.640 56.400 0.049 0.000 0.767 65 E CB 2.957 32.669 29.700 0.020 0.000 1.248 65 E HN 0.365 nan 8.360 nan 0.000 0.440 66 I N 0.967 121.570 120.570 0.056 0.000 2.644 66 I HA 0.231 4.403 4.170 0.002 0.000 0.291 66 I C -1.065 175.109 176.117 0.095 0.000 1.180 66 I CA -0.334 60.989 61.300 0.038 0.000 1.040 66 I CB 2.101 40.111 38.000 0.017 0.000 1.255 66 I HN 0.434 nan 8.210 nan 0.000 0.422 67 T N 7.599 122.217 114.554 0.107 0.000 2.834 67 T HA 0.259 4.611 4.350 0.002 0.000 0.298 67 T C 1.355 176.144 174.700 0.149 0.000 0.966 67 T CA -0.162 62.034 62.100 0.160 0.000 1.141 67 T CB 0.864 69.908 68.868 0.293 0.000 0.905 67 T HN 0.450 nan 8.240 nan 0.000 0.535 68 L N 2.616 123.894 121.223 0.091 0.000 2.049 68 L HA 0.177 4.519 4.340 0.002 0.000 0.203 68 L C 0.376 177.429 176.870 0.305 0.000 1.074 68 L CA 0.872 55.802 54.840 0.149 0.000 0.749 68 L CB -0.138 41.983 42.059 0.103 0.000 0.907 68 L HN 0.797 nan 8.230 nan 0.000 0.439 69 Y N -3.096 117.319 120.300 0.193 0.000 2.741 69 Y HA 0.611 5.162 4.550 0.002 0.000 0.339 69 Y C -0.887 175.077 175.900 0.107 0.000 1.226 69 Y CA -1.928 56.277 58.100 0.175 0.000 1.072 69 Y CB 0.781 39.331 38.460 0.151 0.000 1.331 69 Y HN -0.231 nan 8.280 nan 0.000 0.453 70 R N 1.229 121.872 120.500 0.237 0.000 2.711 70 R HA 0.777 5.118 4.340 0.002 0.000 0.284 70 R C -1.595 174.630 176.300 -0.125 0.000 0.968 70 R CA -0.969 55.088 56.100 -0.073 0.000 0.924 70 R CB 2.236 32.374 30.300 -0.271 0.000 1.162 70 R HN 0.689 nan 8.270 nan 0.000 0.465 71 L N 3.214 124.268 121.223 -0.283 0.000 2.341 71 L HA 0.555 4.897 4.340 0.002 0.000 0.278 71 L C -0.824 175.785 176.870 -0.436 0.000 1.005 71 L CA -0.524 54.216 54.840 -0.167 0.000 0.818 71 L CB 0.925 43.009 42.059 0.043 0.000 1.259 71 L HN 0.449 nan 8.230 nan 0.000 0.418 72 F N -0.633 119.381 119.950 0.107 0.000 2.732 72 F HA 0.427 4.955 4.527 0.002 0.000 0.394 72 F C 0.711 176.571 175.800 0.100 0.000 1.194 72 F CA -0.866 57.185 58.000 0.085 0.000 1.127 72 F CB 0.388 39.427 39.000 0.066 0.000 1.470 72 F HN 0.372 nan 8.300 nan 0.000 0.505 78 L N 5.070 126.289 121.223 -0.008 0.000 2.286 78 L HA 0.423 4.764 4.340 0.002 0.000 0.203 78 L C 1.844 178.661 176.870 -0.088 0.000 1.068 78 L CA 1.512 56.318 54.840 -0.056 0.000 0.811 78 L CB -0.331 41.713 42.059 -0.024 0.000 0.989 78 L HN 0.815 nan 8.230 nan 0.000 0.467 79 L N -0.049 121.138 121.223 -0.059 0.000 2.456 79 L HA -0.070 4.271 4.340 0.002 0.000 0.224 79 L C 2.275 178.903 176.870 -0.404 0.000 1.148 79 L CA 0.944 55.697 54.840 -0.145 0.000 0.825 79 L CB -0.823 41.230 42.059 -0.011 0.000 0.937 79 L HN 0.413 nan 8.230 nan 0.000 0.450 80 S N -0.117 115.342 115.700 -0.401 0.000 2.481 80 S HA 0.009 4.481 4.470 0.002 0.000 0.231 80 S C 1.473 175.821 174.600 -0.419 0.000 0.996 80 S CA 0.566 58.395 58.200 -0.620 0.000 0.942 80 S CB -0.064 62.985 63.200 -0.252 0.000 0.768 80 S HN 0.343 nan 8.310 nan 0.000 0.520 81 A N 0.818 123.484 122.820 -0.257 0.000 2.701 81 A HA 0.635 4.956 4.320 0.002 0.000 0.297 81 A C 1.557 179.073 177.584 -0.113 0.000 1.197 81 A CA -0.215 51.739 52.037 -0.138 0.000 0.963 81 A CB -0.284 18.658 19.000 -0.097 0.000 1.175 81 A HN 0.303 nan 8.150 nan 0.000 0.531 82 S N -0.182 115.416 115.700 -0.171 0.000 2.402 82 S HA -0.265 4.206 4.470 0.002 0.000 0.233 82 S C 2.125 176.673 174.600 -0.087 0.000 1.030 82 S CA 1.889 60.000 58.200 -0.149 0.000 1.003 82 S CB -0.808 62.262 63.200 -0.216 0.000 0.813 82 S HN 1.126 nan 8.310 nan 0.000 0.477 83 c N 2.312 120.884 118.600 -0.047 0.000 2.419 83 c HA 0.179 4.750 4.570 0.002 0.000 0.283 83 c C 1.540 175.627 174.090 -0.005 0.000 1.373 83 c CA -0.987 55.330 56.329 -0.020 0.000 1.781 83 c CB -2.020 40.490 42.510 0.000 0.000 1.886 83 c HN 0.623 nan 8.230 nan 0.000 0.520 87 S N 1.616 117.325 115.700 0.017 0.000 2.555 87 S HA 0.234 4.705 4.470 0.002 0.000 0.230 87 S C 0.727 175.351 174.600 0.040 0.000 0.978 87 S CA 0.384 58.603 58.200 0.032 0.000 0.934 87 S CB -0.090 63.136 63.200 0.043 0.000 0.766 87 S HN 0.492 nan 8.310 nan 0.000 0.533 88 I N 3.096 123.663 120.570 -0.006 0.000 2.311 88 I HA 0.143 4.314 4.170 0.002 0.000 0.297 88 I C 0.470 176.527 176.117 -0.101 0.000 1.131 88 I CA 0.331 61.585 61.300 -0.078 0.000 1.289 88 I CB 0.030 37.874 38.000 -0.259 0.000 1.446 88 I HN 0.152 nan 8.210 nan 0.000 0.524 89 Q N 6.566 126.402 119.800 0.060 0.000 2.268 89 Q HA 0.243 4.585 4.340 0.002 0.000 0.289 89 Q C -0.678 175.418 176.000 0.161 0.000 0.893 89 Q CA -0.140 55.704 55.803 0.068 0.000 1.057 89 Q CB 0.291 29.075 28.738 0.077 0.000 1.173 89 Q HN 0.579 nan 8.270 nan 0.000 0.449 90 F N -1.327 118.612 119.950 -0.019 0.000 2.588 90 F HA 0.623 5.152 4.527 0.002 0.000 0.310 90 F C -0.461 175.334 175.800 -0.009 0.000 1.082 90 F CA -1.471 56.516 58.000 -0.021 0.000 0.929 90 F CB 1.068 40.050 39.000 -0.031 0.000 1.254 90 F HN -0.126 nan 8.300 nan 0.000 0.455 91 E N 1.990 122.223 120.200 0.055 0.000 2.207 91 E HA 0.704 5.056 4.350 0.002 0.000 0.270 91 E C -1.190 175.439 176.600 0.047 0.000 0.927 91 E CA -1.288 55.093 56.400 -0.032 0.000 0.799 91 E CB 2.685 32.352 29.700 -0.055 0.000 1.172 91 E HN 0.781 nan 8.360 nan 0.000 0.404 92 V N -1.120 118.801 119.914 0.013 0.000 2.962 92 V HA 0.657 4.778 4.120 0.002 0.000 0.313 92 V C -0.577 175.450 176.094 -0.110 0.000 1.099 92 V CA -0.721 61.572 62.300 -0.011 0.000 0.971 92 V CB 1.907 33.779 31.823 0.082 0.000 1.028 92 V HN 0.732 nan 8.190 nan 0.000 0.430 93 T N 4.453 118.802 114.554 -0.342 0.000 2.794 93 T HA 0.743 5.094 4.350 0.002 0.000 0.280 93 T C -0.350 174.161 174.700 -0.314 0.000 0.987 93 T CA -0.065 61.751 62.100 -0.472 0.000 0.993 93 T CB 0.897 69.222 68.868 -0.905 0.000 0.939 93 T HN 0.656 nan 8.240 nan 0.000 0.449 94 I N 3.610 124.150 120.570 -0.050 0.000 2.436 94 I HA 0.499 4.670 4.170 0.002 0.000 0.289 94 I C 0.053 176.227 176.117 0.095 0.000 1.010 94 I CA -0.792 60.541 61.300 0.055 0.000 1.098 94 I CB 1.675 39.715 38.000 0.067 0.000 1.266 94 I HN 0.703 nan 8.210 nan 0.000 0.434 95 E N 5.184 125.465 120.200 0.134 0.000 2.408 95 E HA 0.773 5.124 4.350 0.002 0.000 0.275 95 E C -1.441 175.177 176.600 0.030 0.000 0.935 95 E CA -1.260 55.195 56.400 0.092 0.000 0.775 95 E CB 2.075 31.864 29.700 0.148 0.000 1.277 95 E HN 0.550 nan 8.360 nan 0.000 0.455 96 A N 1.669 124.487 122.820 -0.003 0.000 2.347 96 A HA 0.161 4.482 4.320 0.002 0.000 0.287 96 A C 0.478 178.047 177.584 -0.024 0.000 1.199 96 A CA -0.343 51.676 52.037 -0.031 0.000 0.851 96 A CB 0.145 19.107 19.000 -0.062 0.000 1.118 96 A HN 0.763 nan 8.150 nan 0.000 0.525 97 E N 1.484 121.674 120.200 -0.018 0.000 2.230 97 E HA -0.021 4.330 4.350 0.002 0.000 0.192 97 E C 0.164 176.772 176.600 0.013 0.000 0.987 97 E CA 0.844 57.247 56.400 0.005 0.000 0.841 97 E CB 0.207 29.927 29.700 0.033 0.000 0.783 97 E HN 0.671 nan 8.360 nan 0.000 0.481 98 K N 0.521 120.923 120.400 0.002 0.000 2.466 98 K HA 0.219 4.541 4.320 0.002 0.000 0.260 98 K C -1.332 175.249 176.600 -0.031 0.000 1.011 98 K CA -0.950 55.340 56.287 0.006 0.000 0.871 98 K CB 1.499 34.020 32.500 0.034 0.000 1.404 98 K HN -0.194 nan 8.250 nan 0.000 0.450 99 D N 1.872 122.253 120.400 -0.033 0.000 2.487 99 D HA 0.075 4.716 4.640 0.002 0.000 0.243 99 D C -0.694 175.535 176.300 -0.118 0.000 1.154 99 D CA 0.821 54.756 54.000 -0.108 0.000 0.876 99 D CB 0.595 41.395 40.800 0.000 0.000 1.161 99 D HN 0.263 nan 8.370 nan 0.000 0.478 100 T N 2.466 116.878 114.554 -0.237 0.000 2.861 100 T HA 0.268 4.619 4.350 0.002 0.000 0.287 100 T C -0.627 173.956 174.700 -0.196 0.000 1.003 100 T CA -0.928 61.077 62.100 -0.159 0.000 0.977 100 T CB 1.490 70.289 68.868 -0.116 0.000 0.996 100 T HN 0.109 nan 8.240 nan 0.000 0.448 101 D N 3.121 123.441 120.400 -0.133 0.000 2.317 101 D HA 0.487 5.129 4.640 0.002 0.000 0.234 101 D C -0.544 175.553 176.300 -0.337 0.000 1.112 101 D CA -0.310 53.571 54.000 -0.199 0.000 0.840 101 D CB 1.330 41.997 40.800 -0.223 0.000 1.078 101 D HN 0.156 nan 8.370 nan 0.000 0.486 102 L N 1.581 122.608 121.223 -0.327 0.000 2.319 102 L HA 0.518 4.860 4.340 0.002 0.000 0.267 102 L C -0.344 176.311 176.870 -0.359 0.000 1.011 102 L CA -0.882 53.788 54.840 -0.283 0.000 0.818 102 L CB 1.674 43.663 42.059 -0.117 0.000 1.316 102 L HN 0.241 nan 8.230 nan 0.000 0.432 103 W N 2.493 123.746 121.300 -0.078 0.000 2.666 103 W HA 0.629 5.291 4.660 0.002 0.000 0.334 103 W C -0.735 175.740 176.519 -0.074 0.000 1.051 103 W CA -0.539 56.755 57.345 -0.084 0.000 1.224 103 W CB 1.736 31.126 29.460 -0.117 0.000 1.405 103 W HN 0.240 nan 8.180 nan 0.000 0.513 104 I N 4.398 125.068 120.570 0.167 0.000 2.406 104 I HA 0.339 4.510 4.170 0.002 0.000 0.290 104 I C -0.196 175.948 176.117 0.045 0.000 0.999 104 I CA -0.948 60.394 61.300 0.071 0.000 1.124 104 I CB 1.614 39.640 38.000 0.042 0.000 1.289 104 I HN 0.097 nan 8.210 nan 0.000 0.441 105 I N 7.842 128.413 120.570 0.003 0.000 2.297 105 I HA 0.278 4.450 4.170 0.002 0.000 0.291 105 I C -2.191 173.945 176.117 0.032 0.000 1.033 105 I CA -1.891 59.412 61.300 0.006 0.000 1.253 105 I CB 0.887 38.883 38.000 -0.008 0.000 1.396 105 I HN 0.179 nan 8.210 nan 0.000 0.476 106 P HA -0.071 nan 4.420 nan 0.000 0.264 106 P C 0.509 177.856 177.300 0.079 0.000 1.183 106 P CA 0.233 63.363 63.100 0.050 0.000 0.763 106 P CB 0.872 32.601 31.700 0.047 0.000 0.807 107 A N 4.828 127.685 122.820 0.061 0.000 1.883 107 A HA -0.230 4.091 4.320 0.002 0.000 0.217 107 A C 1.955 179.603 177.584 0.106 0.000 1.186 107 A CA 1.771 53.857 52.037 0.082 0.000 0.624 107 A CB -1.070 17.956 19.000 0.044 0.000 0.822 107 A HN 0.672 nan 8.150 nan 0.000 0.444 108 E N 0.503 120.746 120.200 0.071 0.000 2.085 108 E HA -0.218 4.133 4.350 0.002 0.000 0.194 108 E C 1.973 178.611 176.600 0.063 0.000 0.994 108 E CA 1.695 58.130 56.400 0.058 0.000 0.801 108 E CB -0.700 29.023 29.700 0.038 0.000 0.743 108 E HN 0.666 nan 8.360 nan 0.000 0.453 109 I N -0.066 120.550 120.570 0.076 0.000 2.202 109 I HA -0.243 3.928 4.170 0.002 0.000 0.242 109 I C 2.676 178.846 176.117 0.089 0.000 1.091 109 I CA 1.402 62.743 61.300 0.069 0.000 1.368 109 I CB -0.394 37.648 38.000 0.070 0.000 1.058 109 I HN 0.013 nan 8.210 nan 0.000 0.410 110 Y N 1.712 122.028 120.300 0.027 0.000 2.181 110 Y HA -0.286 4.265 4.550 0.002 0.000 0.288 110 Y C 2.648 178.576 175.900 0.047 0.000 1.146 110 Y CA 1.798 59.926 58.100 0.047 0.000 1.164 110 Y CB -0.127 38.368 38.460 0.058 0.000 0.982 110 Y HN -0.033 nan 8.280 nan 0.000 0.515 111 K N -0.341 120.152 120.400 0.155 0.000 2.032 111 K HA -0.182 4.140 4.320 0.002 0.000 0.209 111 K C 2.271 178.869 176.600 -0.003 0.000 1.048 111 K CA 1.550 57.883 56.287 0.077 0.000 0.927 111 K CB -0.761 31.788 32.500 0.082 0.000 0.712 111 K HN 0.485 nan 8.250 nan 0.000 0.441 112 G N 1.708 110.505 108.800 -0.006 0.000 2.421 112 G HA2 -0.146 3.815 3.960 0.002 0.000 0.216 112 G HA3 -0.146 3.815 3.960 0.002 0.000 0.216 112 G C 1.048 175.913 174.900 -0.059 0.000 1.171 112 G CA 0.754 45.840 45.100 -0.023 0.000 0.775 112 G HN 0.227 nan 8.290 nan 0.000 0.543 116 D N 0.750 121.126 120.400 -0.039 0.000 2.355 116 D HA 0.059 4.700 4.640 0.002 0.000 0.206 116 D C 0.062 176.339 176.300 -0.039 0.000 1.010 116 D CA 0.508 54.486 54.000 -0.036 0.000 0.875 116 D CB 1.028 41.805 40.800 -0.039 0.000 0.966 116 D HN 0.022 nan 8.370 nan 0.000 0.512 117 S N 0.014 115.683 115.700 -0.051 0.000 2.422 117 S HA 0.525 4.996 4.470 0.002 0.000 0.308 117 S C 1.035 175.616 174.600 -0.031 0.000 1.097 117 S CA -0.430 57.741 58.200 -0.050 0.000 1.099 117 S CB 1.286 64.442 63.200 -0.073 0.000 0.976 117 S HN 0.104 nan 8.310 nan 0.000 0.471 118 A N 7.722 130.531 122.820 -0.018 0.000 1.877 118 A HA 0.097 4.418 4.320 0.002 0.000 0.216 118 A C -0.633 176.957 177.584 0.010 0.000 1.186 118 A CA 1.279 53.315 52.037 -0.001 0.000 0.620 118 A CB -1.721 17.279 19.000 -0.001 0.000 0.822 118 A HN 0.667 nan 8.150 nan 0.000 0.443 119 P HA -0.136 nan 4.420 nan 0.000 0.215 119 P C 1.621 178.948 177.300 0.046 0.000 1.157 119 P CA 1.573 64.680 63.100 0.011 0.000 0.874 119 P CB -0.148 31.535 31.700 -0.028 0.000 0.790 120 V N -0.269 119.650 119.914 0.008 0.000 2.453 120 V HA -0.199 3.922 4.120 0.002 0.000 0.247 120 V C 2.450 178.600 176.094 0.093 0.000 1.048 120 V CA 2.020 64.338 62.300 0.029 0.000 1.049 120 V CB -1.713 30.041 31.823 -0.116 0.000 0.672 120 V HN 0.094 nan 8.190 nan 0.000 0.457 121 A N 0.716 123.563 122.820 0.045 0.000 1.877 121 A HA -0.240 4.081 4.320 0.002 0.000 0.216 121 A C 2.037 179.676 177.584 0.091 0.000 1.186 121 A CA 2.304 54.379 52.037 0.062 0.000 0.620 121 A CB -0.746 18.273 19.000 0.032 0.000 0.822 121 A HN 0.577 nan 8.150 nan 0.000 0.443 122 N N -1.633 117.117 118.700 0.084 0.000 2.188 122 N HA -0.139 4.602 4.740 0.002 0.000 0.184 122 N C 1.471 177.042 175.510 0.103 0.000 1.018 122 N CA 1.478 54.576 53.050 0.079 0.000 0.858 122 N CB -0.548 37.976 38.487 0.063 0.000 0.989 122 N HN 0.649 nan 8.380 nan 0.000 0.426 123 Y N 1.465 121.789 120.300 0.040 0.000 2.181 123 Y HA -0.173 4.379 4.550 0.002 0.000 0.288 123 Y C 2.081 178.040 175.900 0.099 0.000 1.146 123 Y CA 1.507 59.639 58.100 0.054 0.000 1.164 123 Y CB -0.557 37.928 38.460 0.042 0.000 0.982 123 Y HN 0.017 nan 8.280 nan 0.000 0.515 124 T N 0.732 115.389 114.554 0.171 0.000 2.833 124 T HA -0.175 4.176 4.350 0.002 0.000 0.269 124 T C 1.689 176.404 174.700 0.025 0.000 1.054 124 T CA 1.337 63.517 62.100 0.135 0.000 1.135 124 T CB -0.286 68.746 68.868 0.274 0.000 0.869 124 T HN 0.434 nan 8.240 nan 0.000 0.466 125 N N 1.061 119.778 118.700 0.028 0.000 2.043 125 N HA -0.112 4.630 4.740 0.002 0.000 0.193 125 N C 1.903 177.399 175.510 -0.023 0.000 1.037 125 N CA 1.089 54.152 53.050 0.022 0.000 0.851 125 N CB -0.166 38.341 38.487 0.032 0.000 1.027 125 N HN 0.391 nan 8.380 nan 0.000 0.422 126 E N 0.854 121.000 120.200 -0.091 0.000 2.153 126 E HA -0.099 4.252 4.350 0.002 0.000 0.194 126 E C 1.092 177.583 176.600 -0.181 0.000 0.988 126 E CA 0.127 56.444 56.400 -0.138 0.000 0.811 126 E CB -0.453 29.138 29.700 -0.181 0.000 0.746 126 E HN 0.218 nan 8.360 nan 0.000 0.466 130 T N 1.070 115.624 114.554 -0.000 0.000 2.684 130 T HA -0.132 4.219 4.350 0.002 0.000 0.267 130 T C 2.008 176.684 174.700 -0.040 0.000 1.036 130 T CA 1.618 63.700 62.100 -0.029 0.000 1.148 130 T CB -0.262 68.565 68.868 -0.068 0.000 0.863 130 T HN 0.362 nan 8.240 nan 0.000 0.436 131 R N 0.287 120.736 120.500 -0.084 0.000 2.090 131 R HA 0.092 4.434 4.340 0.002 0.000 0.228 131 R C 2.146 178.471 176.300 0.041 0.000 1.110 131 R CA 0.670 56.649 56.100 -0.200 0.000 0.973 131 R CB -1.076 29.044 30.300 -0.300 0.000 0.869 131 R HN 0.348 nan 8.270 nan 0.000 0.440 132 F N 2.221 122.151 119.950 -0.033 0.000 2.102 132 F HA -0.160 4.369 4.527 0.002 0.000 0.298 132 F C 2.224 178.038 175.800 0.023 0.000 1.105 132 F CA 1.143 59.147 58.000 0.005 0.000 1.239 132 F CB -0.564 38.442 39.000 0.009 0.000 0.991 132 F HN -0.084 nan 8.300 nan 0.000 0.474 133 S N 0.182 116.012 115.700 0.216 0.000 2.370 133 S HA -0.201 4.270 4.470 0.002 0.000 0.226 133 S C 1.643 176.353 174.600 0.184 0.000 1.033 133 S CA 1.412 59.685 58.200 0.120 0.000 1.011 133 S CB -0.470 62.757 63.200 0.046 0.000 0.852 133 S HN 0.404 nan 8.310 nan 0.000 0.457 134 D N 1.223 121.718 120.400 0.158 0.000 2.092 134 D HA -0.035 4.606 4.640 0.002 0.000 0.193 134 D C 1.170 177.683 176.300 0.355 0.000 0.994 134 D CA 0.599 54.737 54.000 0.229 0.000 0.828 134 D CB -0.721 40.155 40.800 0.125 0.000 0.963 134 D HN 0.170 nan 8.370 nan 0.000 0.450 138 L N 2.130 123.316 121.223 -0.062 0.000 2.046 138 L HA 0.012 4.354 4.340 0.002 0.000 0.208 138 L C 2.071 178.762 176.870 -0.297 0.000 1.077 138 L CA 2.469 57.136 54.840 -0.289 0.000 0.747 138 L CB -1.038 41.018 42.059 -0.006 0.000 0.896 138 L HN 0.211 nan 8.230 nan 0.000 0.432 139 I N -0.596 119.865 120.570 -0.181 0.000 2.179 139 I HA -0.317 3.855 4.170 0.002 0.000 0.242 139 I C 2.383 178.259 176.117 -0.401 0.000 1.088 139 I CA 1.573 62.730 61.300 -0.240 0.000 1.357 139 I CB -0.417 37.490 38.000 -0.154 0.000 1.051 139 I HN 0.374 nan 8.210 nan 0.000 0.409 140 E N 0.203 120.207 120.200 -0.328 0.000 2.118 140 E HA -0.312 4.039 4.350 0.002 0.000 0.195 140 E C 2.124 178.491 176.600 -0.388 0.000 0.992 140 E CA 1.326 57.522 56.400 -0.341 0.000 0.804 140 E CB -0.073 29.634 29.700 0.012 0.000 0.741 140 E HN 0.369 nan 8.360 nan 0.000 0.458 141 Q N 0.661 120.169 119.800 -0.488 0.000 2.020 141 Q HA -0.024 4.317 4.340 0.002 0.000 0.198 141 Q C 0.876 176.684 176.000 -0.320 0.000 0.974 141 Q CA 0.826 56.355 55.803 -0.456 0.000 0.829 141 Q CB 0.010 28.259 28.738 -0.814 0.000 0.894 141 Q HN 0.155 nan 8.270 nan 0.000 0.433 145 K N 2.500 122.973 120.400 0.121 0.000 2.235 145 K HA 0.440 4.762 4.320 0.002 0.000 0.266 145 K C 0.458 177.085 176.600 0.045 0.000 0.980 145 K CA -0.276 56.060 56.287 0.082 0.000 0.849 145 K CB 1.813 34.349 32.500 0.059 0.000 1.098 145 K HN -0.077 nan 8.250 nan 0.000 0.445 146 S N 2.162 117.900 115.700 0.063 0.000 2.589 146 S HA 0.003 4.475 4.470 0.002 0.000 0.265 146 S C 1.185 175.816 174.600 0.052 0.000 1.342 146 S CA -0.674 57.555 58.200 0.049 0.000 1.005 146 S CB 0.589 63.823 63.200 0.056 0.000 0.909 146 S HN 0.588 nan 8.310 nan 0.000 0.555 147 L N 1.441 122.685 121.223 0.035 0.000 2.042 147 L HA -0.132 4.210 4.340 0.002 0.000 0.210 147 L C 2.259 179.177 176.870 0.079 0.000 1.076 147 L CA 2.422 57.279 54.840 0.028 0.000 0.749 147 L CB -1.227 40.828 42.059 -0.006 0.000 0.893 147 L HN 0.956 nan 8.230 nan 0.000 0.432 148 D N -0.755 119.728 120.400 0.139 0.000 2.123 148 D HA -0.275 4.366 4.640 0.002 0.000 0.196 148 D C 1.791 178.307 176.300 0.359 0.000 0.992 148 D CA 1.718 55.911 54.000 0.322 0.000 0.833 148 D CB -0.459 40.581 40.800 0.399 0.000 0.954 148 D HN 0.411 nan 8.370 nan 0.000 0.455 149 K N 0.147 120.677 120.400 0.217 0.000 2.097 149 K HA 0.009 4.330 4.320 0.002 0.000 0.205 149 K C 2.576 179.285 176.600 0.182 0.000 1.050 149 K CA 0.693 57.090 56.287 0.183 0.000 0.938 149 K CB 0.022 32.599 32.500 0.130 0.000 0.718 149 K HN 0.137 nan 8.250 nan 0.000 0.442 150 R N 0.520 121.106 120.500 0.143 0.000 2.090 150 R HA -0.045 4.297 4.340 0.002 0.000 0.228 150 R C 2.330 178.738 176.300 0.179 0.000 1.110 150 R CA 0.833 57.008 56.100 0.126 0.000 0.973 150 R CB -0.328 29.999 30.300 0.046 0.000 0.869 150 R HN -0.028 nan 8.270 nan 0.000 0.440 151 V N 1.247 121.260 119.914 0.164 0.000 2.295 151 V HA -0.240 3.881 4.120 0.002 0.000 0.246 151 V C 2.501 178.792 176.094 0.328 0.000 1.049 151 V CA 1.990 64.387 62.300 0.163 0.000 1.024 151 V CB -0.786 30.994 31.823 -0.070 0.000 0.648 151 V HN 0.389 nan 8.190 nan 0.000 0.447 152 A N -0.554 122.526 122.820 0.433 0.000 1.892 152 A HA -0.294 4.028 4.320 0.002 0.000 0.218 152 A C 2.569 180.295 177.584 0.237 0.000 1.188 152 A CA 2.543 54.802 52.037 0.370 0.000 0.631 152 A CB -0.921 18.230 19.000 0.250 0.000 0.822 152 A HN 0.487 nan 8.150 nan 0.000 0.447 153 S N -1.830 114.008 115.700 0.231 0.000 2.368 153 S HA -0.146 4.325 4.470 0.002 0.000 0.225 153 S C 1.741 176.468 174.600 0.211 0.000 1.030 153 S CA 1.565 59.892 58.200 0.213 0.000 0.999 153 S CB -0.501 62.849 63.200 0.250 0.000 0.844 153 S HN 0.602 nan 8.310 nan 0.000 0.459 154 F N 2.068 122.086 119.950 0.114 0.000 2.113 154 F HA 0.051 4.579 4.527 0.002 0.000 0.297 154 F C 1.800 177.631 175.800 0.052 0.000 1.103 154 F CA 1.392 59.434 58.000 0.069 0.000 1.248 154 F CB -0.414 38.608 39.000 0.036 0.000 0.999 154 F HN 0.167 nan 8.300 nan 0.000 0.475 155 L N -0.011 121.272 121.223 0.101 0.000 2.079 155 L HA -0.262 4.080 4.340 0.002 0.000 0.210 155 L C 2.450 179.267 176.870 -0.088 0.000 1.081 155 L CA 1.298 56.141 54.840 0.004 0.000 0.752 155 L CB -0.850 41.310 42.059 0.168 0.000 0.896 155 L HN 0.261 nan 8.230 nan 0.000 0.433 156 L N -0.658 120.544 121.223 -0.034 0.000 2.141 156 L HA -0.185 4.156 4.340 0.002 0.000 0.209 156 L C 2.614 179.421 176.870 -0.105 0.000 1.094 156 L CA 1.061 55.875 54.840 -0.044 0.000 0.763 156 L CB -0.420 41.641 42.059 0.005 0.000 0.908 156 L HN 0.317 nan 8.230 nan 0.000 0.437 157 E N 0.134 120.237 120.200 -0.162 0.000 2.028 157 E HA -0.214 4.137 4.350 0.002 0.000 0.191 157 E C 2.071 178.512 176.600 -0.265 0.000 0.988 157 E CA 0.915 57.199 56.400 -0.192 0.000 0.799 157 E CB 0.160 29.756 29.700 -0.173 0.000 0.755 157 E HN 0.337 nan 8.360 nan 0.000 0.447 158 E N 0.027 119.942 120.200 -0.476 0.000 2.085 158 E HA -0.176 4.176 4.350 0.002 0.000 0.194 158 E C 2.277 178.765 176.600 -0.186 0.000 0.994 158 E CA 1.897 58.067 56.400 -0.384 0.000 0.801 158 E CB -0.403 28.977 29.700 -0.533 0.000 0.743 158 E HN 0.496 nan 8.360 nan 0.000 0.453 159 T N -1.251 113.209 114.554 -0.155 0.000 2.788 159 T HA -0.071 4.280 4.350 0.002 0.000 0.268 159 T C 2.211 176.865 174.700 -0.078 0.000 1.044 159 T CA 1.530 63.579 62.100 -0.085 0.000 1.139 159 T CB -0.227 68.606 68.868 -0.057 0.000 0.867 159 T HN -0.079 nan 8.240 nan 0.000 0.454 160 S N 1.418 117.059 115.700 -0.097 0.000 2.368 160 S HA 0.122 4.594 4.470 0.002 0.000 0.224 160 S C 1.996 176.534 174.600 -0.103 0.000 1.029 160 S CA 1.030 59.173 58.200 -0.096 0.000 0.988 160 S CB -0.450 62.684 63.200 -0.110 0.000 0.838 160 S HN 0.485 nan 8.310 nan 0.000 0.462 161 I N 1.621 122.125 120.570 -0.109 0.000 2.179 161 I HA -0.148 4.024 4.170 0.002 0.000 0.242 161 I C 2.323 178.419 176.117 -0.036 0.000 1.088 161 I CA 1.121 62.373 61.300 -0.081 0.000 1.357 161 I CB -0.279 37.718 38.000 -0.006 0.000 1.051 161 I HN 0.185 nan 8.210 nan 0.000 0.409 162 E N 0.741 120.922 120.200 -0.030 0.000 2.358 162 E HA -0.022 4.329 4.350 0.002 0.000 0.195 162 E C 1.496 178.086 176.600 -0.017 0.000 1.010 162 E CA 0.814 57.208 56.400 -0.011 0.000 0.856 162 E CB -0.280 29.416 29.700 -0.007 0.000 0.795 162 E HN 0.549 nan 8.360 nan 0.000 0.504 163 G N 1.708 110.489 108.800 -0.032 0.000 2.273 163 G HA2 -0.268 3.694 3.960 0.002 0.000 0.280 163 G HA3 -0.268 3.694 3.960 0.002 0.000 0.280 163 G C 0.149 175.037 174.900 -0.020 0.000 1.047 163 G CA 1.036 46.119 45.100 -0.029 0.000 0.869 163 G HN 0.359 nan 8.290 nan 0.000 0.502 164 T N -1.032 113.510 114.554 -0.020 0.000 3.047 164 T HA 0.464 4.816 4.350 0.002 0.000 0.340 164 T C 0.831 175.524 174.700 -0.012 0.000 1.421 164 T CA 0.196 62.289 62.100 -0.011 0.000 1.090 164 T CB 0.617 69.483 68.868 -0.003 0.000 1.292 164 T HN 0.510 nan 8.240 nan 0.000 0.480 165 N N 2.757 121.453 118.700 -0.006 0.000 2.449 165 N HA 0.011 4.752 4.740 0.002 0.000 0.191 165 N C 0.144 175.660 175.510 0.011 0.000 1.161 165 N CA -0.033 53.017 53.050 -0.001 0.000 0.863 165 N CB 0.291 38.779 38.487 0.000 0.000 0.980 165 N HN 0.779 nan 8.380 nan 0.000 0.458 166 E N 1.031 121.238 120.200 0.012 0.000 2.149 166 E HA 0.288 4.640 4.350 0.002 0.000 0.255 166 E C -1.060 175.556 176.600 0.027 0.000 0.888 166 E CA -0.546 55.868 56.400 0.022 0.000 0.742 166 E CB 0.643 30.355 29.700 0.019 0.000 1.164 166 E HN 0.176 nan 8.360 nan 0.000 0.422 167 L N 4.654 125.902 121.223 0.040 0.000 2.275 167 L HA 0.395 4.736 4.340 0.002 0.000 0.288 167 L C 0.120 177.030 176.870 0.067 0.000 1.046 167 L CA -0.589 54.283 54.840 0.053 0.000 0.805 167 L CB 1.214 43.315 42.059 0.070 0.000 1.193 167 L HN 0.454 nan 8.230 nan 0.000 0.426 168 K N 5.783 126.220 120.400 0.063 0.000 2.805 168 K HA 0.410 4.732 4.320 0.002 0.000 0.227 168 K C -0.551 176.092 176.600 0.073 0.000 1.207 168 K CA -0.062 56.261 56.287 0.060 0.000 1.153 168 K CB 0.109 32.634 32.500 0.042 0.000 1.688 168 K HN 0.492 nan 8.250 nan 0.000 0.467 169 I N -2.829 117.802 120.570 0.101 0.000 2.892 169 I HA 0.513 4.684 4.170 0.002 0.000 0.306 169 I C 0.209 176.401 176.117 0.125 0.000 1.078 169 I CA -1.016 60.353 61.300 0.116 0.000 1.032 169 I CB 1.989 40.093 38.000 0.174 0.000 1.229 169 I HN 0.024 nan 8.210 nan 0.000 0.435 170 T N -1.659 112.953 114.554 0.096 0.000 2.874 170 T HA 0.339 4.691 4.350 0.002 0.000 0.281 170 T C 0.815 175.621 174.700 0.176 0.000 0.994 170 T CA -0.187 61.968 62.100 0.091 0.000 1.015 170 T CB 0.799 69.672 68.868 0.009 0.000 1.028 170 T HN 0.712 nan 8.240 nan 0.000 0.523 171 H N -0.074 118.968 119.070 -0.046 0.000 2.428 171 H HA -0.041 4.516 4.556 0.002 0.000 0.296 171 H C 1.962 177.221 175.328 -0.115 0.000 1.062 171 H CA 1.122 57.126 56.048 -0.073 0.000 1.350 171 H CB 0.302 30.019 29.762 -0.074 0.000 1.403 171 H HN 0.683 nan 8.280 nan 0.000 0.533 172 E N 0.307 120.509 120.200 0.004 0.000 2.051 172 E HA -0.122 4.229 4.350 0.002 0.000 0.192 172 E C 2.292 178.820 176.600 -0.121 0.000 0.991 172 E CA 1.738 58.085 56.400 -0.088 0.000 0.799 172 E CB -0.258 29.386 29.700 -0.094 0.000 0.748 172 E HN 0.335 nan 8.360 nan 0.000 0.449 173 T N 0.787 115.285 114.554 -0.094 0.000 2.746 173 T HA -0.118 4.233 4.350 0.002 0.000 0.267 173 T C 1.961 176.553 174.700 -0.181 0.000 1.039 173 T CA 1.174 63.188 62.100 -0.142 0.000 1.142 173 T CB -0.280 68.575 68.868 -0.021 0.000 0.866 173 T HN 0.090 nan 8.240 nan 0.000 0.444 174 I N 1.498 121.976 120.570 -0.152 0.000 2.202 174 I HA -0.152 4.019 4.170 0.002 0.000 0.242 174 I C 3.021 178.955 176.117 -0.304 0.000 1.091 174 I CA 1.119 62.206 61.300 -0.354 0.000 1.368 174 I CB -0.608 37.220 38.000 -0.287 0.000 1.058 174 I HN 0.186 nan 8.210 nan 0.000 0.410 175 A N 1.233 123.929 122.820 -0.205 0.000 1.917 175 A HA -0.246 4.076 4.320 0.002 0.000 0.219 175 A C 2.028 179.515 177.584 -0.162 0.000 1.182 175 A CA 2.232 54.170 52.037 -0.165 0.000 0.633 175 A CB -0.760 18.151 19.000 -0.149 0.000 0.819 175 A HN 0.442 nan 8.150 nan 0.000 0.448 176 N N -0.709 117.868 118.700 -0.206 0.000 2.309 176 N HA -0.101 4.640 4.740 0.002 0.000 0.182 176 N C 1.512 176.862 175.510 -0.267 0.000 1.018 176 N CA 1.189 54.095 53.050 -0.239 0.000 0.876 176 N CB -0.545 37.753 38.487 -0.314 0.000 0.972 176 N HN 0.612 nan 8.380 nan 0.000 0.434 177 H N 0.294 119.216 119.070 -0.247 0.000 2.363 177 H HA 0.126 4.683 4.556 0.002 0.000 0.301 177 H C 1.700 176.931 175.328 -0.161 0.000 1.074 177 H CA 0.814 56.726 56.048 -0.227 0.000 1.354 177 H CB 0.136 29.641 29.762 -0.428 0.000 1.397 177 H HN 0.179 nan 8.280 nan 0.000 0.516 178 L N -0.836 120.340 121.223 -0.078 0.000 2.585 178 L HA 0.196 4.538 4.340 0.002 0.000 0.226 178 L C 1.214 178.050 176.870 -0.055 0.000 1.113 178 L CA 0.449 55.249 54.840 -0.068 0.000 0.876 178 L CB 0.360 42.353 42.059 -0.108 0.000 1.072 178 L HN 0.302 nan 8.230 nan 0.000 0.468 179 G N 0.602 109.370 108.800 -0.053 0.000 2.198 179 G HA2 -0.271 3.691 3.960 0.002 0.000 0.257 179 G HA3 -0.271 3.691 3.960 0.002 0.000 0.257 179 G C 0.160 175.039 174.900 -0.034 0.000 1.042 179 G CA 0.536 45.614 45.100 -0.037 0.000 0.791 179 G HN 0.347 nan 8.290 nan 0.000 0.502 180 S N -1.443 114.232 115.700 -0.042 0.000 2.798 180 S HA 0.730 5.201 4.470 0.002 0.000 0.312 180 S C -0.103 174.509 174.600 0.020 0.000 1.122 180 S CA -0.504 57.686 58.200 -0.017 0.000 0.949 180 S CB 1.297 64.471 63.200 -0.044 0.000 1.235 180 S HN 0.517 nan 8.310 nan 0.000 0.552 181 H N 1.062 120.099 119.070 -0.054 0.000 2.499 181 H HA 0.377 4.934 4.556 0.002 0.000 0.340 181 H C 1.294 176.598 175.328 -0.040 0.000 1.148 181 H CA -0.513 55.509 56.048 -0.043 0.000 1.215 181 H CB 1.195 30.937 29.762 -0.033 0.000 1.529 181 H HN 0.736 nan 8.280 nan 0.000 0.510 182 R N 2.094 122.269 120.500 -0.541 0.000 2.113 182 R HA -0.234 4.108 4.340 0.002 0.000 0.244 182 R C 1.550 177.787 176.300 -0.105 0.000 1.142 182 R CA 2.342 58.265 56.100 -0.296 0.000 0.953 182 R CB -0.161 29.939 30.300 -0.332 0.000 0.860 182 R HN 0.692 nan 8.270 nan 0.000 0.438 183 E N -0.086 120.093 120.200 -0.034 0.000 2.085 183 E HA -0.146 4.206 4.350 0.002 0.000 0.194 183 E C 1.863 178.519 176.600 0.093 0.000 0.994 183 E CA 1.743 58.219 56.400 0.127 0.000 0.801 183 E CB -0.103 29.756 29.700 0.265 0.000 0.743 183 E HN 0.242 nan 8.360 nan 0.000 0.453 184 V N 0.770 120.745 119.914 0.101 0.000 2.427 184 V HA -0.216 3.905 4.120 0.002 0.000 0.248 184 V C 2.279 178.351 176.094 -0.038 0.000 1.051 184 V CA 1.337 63.654 62.300 0.028 0.000 1.048 184 V CB -0.452 31.388 31.823 0.029 0.000 0.666 184 V HN 0.319 nan 8.190 nan 0.000 0.456 185 I N 0.523 121.052 120.570 -0.068 0.000 2.202 185 I HA -0.189 3.982 4.170 0.002 0.000 0.242 185 I C 2.584 178.583 176.117 -0.197 0.000 1.091 185 I CA 1.921 63.126 61.300 -0.159 0.000 1.368 185 I CB -1.757 36.135 38.000 -0.180 0.000 1.058 185 I HN 0.328 nan 8.210 nan 0.000 0.410 186 T N 0.578 115.094 114.554 -0.064 0.000 2.720 186 T HA -0.180 4.172 4.350 0.002 0.000 0.268 186 T C 1.397 176.101 174.700 0.007 0.000 1.037 186 T CA 0.887 63.019 62.100 0.053 0.000 1.144 186 T CB -0.301 68.715 68.868 0.247 0.000 0.864 186 T HN 0.162 nan 8.240 nan 0.000 0.444 190 R N -0.037 120.488 120.500 0.041 0.000 2.115 190 R HA -0.122 4.220 4.340 0.002 0.000 0.230 190 R C 2.079 178.478 176.300 0.165 0.000 1.111 190 R CA 2.010 58.172 56.100 0.103 0.000 0.976 190 R CB -0.236 30.122 30.300 0.096 0.000 0.870 190 R HN 0.320 nan 8.270 nan 0.000 0.445 191 Y N 0.522 120.879 120.300 0.095 0.000 2.200 191 Y HA -0.196 4.355 4.550 0.002 0.000 0.290 191 Y C 1.679 177.747 175.900 0.280 0.000 1.137 191 Y CA 1.218 59.416 58.100 0.163 0.000 1.163 191 Y CB -0.265 38.296 38.460 0.168 0.000 0.988 191 Y HN -0.131 nan 8.280 nan 0.000 0.518 192 F N 0.987 120.840 119.950 -0.163 0.000 2.134 192 F HA -0.202 4.326 4.527 0.002 0.000 0.299 192 F C 2.758 178.465 175.800 -0.155 0.000 1.097 192 F CA 1.764 59.635 58.000 -0.215 0.000 1.264 192 F CB -1.269 37.693 39.000 -0.063 0.000 1.001 192 F HN 0.210 nan 8.300 nan 0.000 0.479 193 Q N 0.125 119.999 119.800 0.123 0.000 2.079 193 Q HA -0.138 4.203 4.340 0.002 0.000 0.200 193 Q C 2.245 178.252 176.000 0.011 0.000 0.974 193 Q CA 1.602 57.441 55.803 0.059 0.000 0.840 193 Q CB -0.131 28.649 28.738 0.070 0.000 0.898 193 Q HN 0.230 nan 8.270 nan 0.000 0.430 194 V N 1.503 121.421 119.914 0.008 0.000 2.407 194 V HA -0.203 3.919 4.120 0.002 0.000 0.248 194 V C 1.752 177.804 176.094 -0.070 0.000 1.055 194 V CA 1.768 64.064 62.300 -0.007 0.000 1.049 194 V CB -0.370 31.478 31.823 0.042 0.000 0.662 194 V HN 0.358 nan 8.190 nan 0.000 0.455 195 E N -0.122 119.972 120.200 -0.176 0.000 2.502 195 E HA 0.103 4.454 4.350 0.002 0.000 0.194 195 E C 1.805 178.312 176.600 -0.154 0.000 1.062 195 E CA 0.755 57.022 56.400 -0.222 0.000 0.867 195 E CB -0.133 29.299 29.700 -0.447 0.000 0.888 195 E HN 0.665 nan 8.360 nan 0.000 0.510 196 G N 1.369 110.112 108.800 -0.095 0.000 2.155 196 G HA2 -0.320 3.641 3.960 0.002 0.000 0.257 196 G HA3 -0.320 3.641 3.960 0.002 0.000 0.257 196 G C 0.982 175.839 174.900 -0.073 0.000 0.983 196 G CA 0.693 45.755 45.100 -0.065 0.000 0.676 196 G HN 0.364 nan 8.290 nan 0.000 0.528 197 L N -0.807 120.353 121.223 -0.106 0.000 2.131 197 L HA 0.278 4.619 4.340 0.002 0.000 0.206 197 L C 1.564 178.428 176.870 -0.009 0.000 1.087 197 L CA 1.461 56.233 54.840 -0.114 0.000 0.767 197 L CB -0.335 41.549 42.059 -0.292 0.000 0.917 197 L HN 0.522 nan 8.230 nan 0.000 0.441 198 V N -3.521 116.423 119.914 0.050 0.000 3.130 198 V HA 0.498 4.620 4.120 0.002 0.000 0.310 198 V C -0.899 175.232 176.094 0.062 0.000 1.158 198 V CA -1.084 61.264 62.300 0.081 0.000 1.029 198 V CB 2.322 34.234 31.823 0.149 0.000 1.057 198 V HN 0.034 nan 8.190 nan 0.000 0.436 199 K N 1.723 122.158 120.400 0.058 0.000 2.292 199 K HA 0.746 5.067 4.320 0.002 0.000 0.257 199 K C -1.631 175.007 176.600 0.063 0.000 0.940 199 K CA -0.788 55.529 56.287 0.051 0.000 0.811 199 K CB 1.810 34.332 32.500 0.036 0.000 1.120 199 K HN 0.835 nan 8.250 nan 0.000 0.428 200 L N 3.416 124.679 121.223 0.067 0.000 2.307 200 L HA 0.480 4.821 4.340 0.002 0.000 0.284 200 L C -0.275 176.633 176.870 0.063 0.000 1.023 200 L CA -0.494 54.396 54.840 0.084 0.000 0.810 200 L CB 1.736 43.859 42.059 0.106 0.000 1.231 200 L HN 0.843 nan 8.230 nan 0.000 0.423 201 S N 1.678 117.413 115.700 0.059 0.000 2.688 201 S HA 0.461 4.932 4.470 0.002 0.000 0.275 201 S C -0.610 174.007 174.600 0.029 0.000 1.175 201 S CA -1.156 57.066 58.200 0.037 0.000 0.818 201 S CB 1.426 64.645 63.200 0.031 0.000 1.157 201 S HN 0.637 nan 8.310 nan 0.000 0.482 202 R N 0.691 121.200 120.500 0.015 0.000 2.770 202 R HA 0.355 4.697 4.340 0.002 0.000 0.361 202 R C 1.239 177.544 176.300 0.008 0.000 0.860 202 R CA 1.470 57.572 56.100 0.003 0.000 1.071 202 R CB -1.333 28.967 30.300 -0.000 0.000 0.907 202 R HN 1.875 nan 8.270 nan 0.000 0.403 203 G N 3.224 112.025 108.800 0.002 0.000 2.221 203 G HA2 -0.345 3.617 3.960 0.002 0.000 0.265 203 G HA3 -0.345 3.617 3.960 0.002 0.000 0.265 203 G C -0.244 174.678 174.900 0.037 0.000 1.041 203 G CA 0.754 45.861 45.100 0.011 0.000 0.807 203 G HN 0.683 nan 8.290 nan 0.000 0.502 204 K N -0.506 119.927 120.400 0.054 0.000 2.569 204 K HA 0.578 4.899 4.320 0.002 0.000 0.259 204 K C -0.987 175.664 176.600 0.086 0.000 0.932 204 K CA -1.057 55.269 56.287 0.065 0.000 0.833 204 K CB 1.276 33.803 32.500 0.045 0.000 1.340 204 K HN 0.142 nan 8.250 nan 0.000 0.429 205 I N 3.033 123.657 120.570 0.090 0.000 2.389 205 I HA 0.256 4.428 4.170 0.002 0.000 0.288 205 I C -0.536 175.623 176.117 0.070 0.000 0.999 205 I CA -0.788 60.566 61.300 0.091 0.000 1.129 205 I CB 2.112 40.172 38.000 0.101 0.000 1.288 205 I HN 0.466 nan 8.210 nan 0.000 0.444 206 T N 6.440 121.030 114.554 0.061 0.000 2.758 206 T HA 0.447 4.798 4.350 0.002 0.000 0.285 206 T C 0.117 174.845 174.700 0.047 0.000 0.981 206 T CA -0.477 61.650 62.100 0.045 0.000 0.965 206 T CB 1.095 69.984 68.868 0.035 0.000 0.927 206 T HN 0.175 nan 8.240 nan 0.000 0.448 207 I N 4.753 125.347 120.570 0.039 0.000 2.436 207 I HA 0.124 4.296 4.170 0.002 0.000 0.289 207 I C 1.170 177.298 176.117 0.018 0.000 1.083 207 I CA -0.187 61.135 61.300 0.037 0.000 1.372 207 I CB 0.117 38.133 38.000 0.028 0.000 1.408 207 I HN 0.693 nan 8.210 nan 0.000 0.516 208 L N 3.847 125.078 121.223 0.013 0.000 2.221 208 L HA 0.148 4.489 4.340 0.002 0.000 0.202 208 L C 0.645 177.507 176.870 -0.014 0.000 1.074 208 L CA 0.822 55.662 54.840 -0.001 0.000 0.795 208 L CB 0.086 42.143 42.059 -0.002 0.000 0.960 208 L HN 0.533 nan 8.230 nan 0.000 0.458 209 D N -0.678 119.706 120.400 -0.026 0.000 2.438 209 D HA 0.110 4.751 4.640 0.002 0.000 0.257 209 D C 0.604 176.881 176.300 -0.038 0.000 1.148 209 D CA 0.068 54.045 54.000 -0.038 0.000 0.902 209 D CB 1.682 42.448 40.800 -0.055 0.000 1.062 209 D HN -0.182 nan 8.370 nan 0.000 0.518 210 S N 2.410 118.096 115.700 -0.024 0.000 2.402 210 S HA -0.150 4.322 4.470 0.002 0.000 0.229 210 S C 2.193 176.778 174.600 -0.024 0.000 1.021 210 S CA 1.945 60.133 58.200 -0.020 0.000 0.974 210 S CB 0.177 63.367 63.200 -0.015 0.000 0.800 210 S HN 0.564 nan 8.310 nan 0.000 0.484 211 K N 1.476 121.861 120.400 -0.026 0.000 2.026 211 K HA 0.025 4.346 4.320 0.002 0.000 0.208 211 K C 2.106 178.686 176.600 -0.034 0.000 1.048 211 K CA 1.553 57.825 56.287 -0.025 0.000 0.929 211 K CB -0.866 31.620 32.500 -0.023 0.000 0.713 211 K HN 0.572 nan 8.250 nan 0.000 0.439 212 R N -0.212 120.257 120.500 -0.051 0.000 2.092 212 R HA 0.145 4.486 4.340 0.002 0.000 0.231 212 R C 2.534 178.778 176.300 -0.094 0.000 1.119 212 R CA 1.218 57.274 56.100 -0.074 0.000 0.970 212 R CB -0.477 29.764 30.300 -0.099 0.000 0.864 212 R HN 0.356 nan 8.270 nan 0.000 0.440 213 L N 0.394 121.561 121.223 -0.093 0.000 2.083 213 L HA -0.190 4.151 4.340 0.002 0.000 0.209 213 L C 2.477 179.333 176.870 -0.023 0.000 1.083 213 L CA 1.364 56.154 54.840 -0.084 0.000 0.752 213 L CB -0.336 41.703 42.059 -0.034 0.000 0.899 213 L HN 0.267 nan 8.230 nan 0.000 0.433 214 E N -0.153 120.040 120.200 -0.011 0.000 2.153 214 E HA -0.219 4.132 4.350 0.002 0.000 0.194 214 E C 2.029 178.636 176.600 0.012 0.000 0.988 214 E CA 1.727 58.133 56.400 0.010 0.000 0.811 214 E CB 0.124 29.827 29.700 0.005 0.000 0.746 214 E HN 0.543 nan 8.360 nan 0.000 0.466 215 T N -1.115 113.435 114.554 -0.006 0.000 2.951 215 T HA -0.074 4.277 4.350 0.002 0.000 0.268 215 T C 1.930 176.633 174.700 0.006 0.000 1.073 215 T CA 0.540 62.639 62.100 -0.002 0.000 1.134 215 T CB -0.196 68.664 68.868 -0.013 0.000 0.884 215 T HN 0.110 nan 8.240 nan 0.000 0.479 216 L N 0.607 121.827 121.223 -0.006 0.000 1.988 216 L HA -0.096 4.245 4.340 0.002 0.000 0.207 216 L C 3.224 180.133 176.870 0.064 0.000 1.071 216 L CA 1.840 56.691 54.840 0.019 0.000 0.744 216 L CB -0.613 41.440 42.059 -0.010 0.000 0.893 216 L HN 0.359 nan 8.230 nan 0.000 0.433 217 Q N -0.147 119.699 119.800 0.077 0.000 2.118 217 Q HA -0.280 4.061 4.340 0.002 0.000 0.211 217 Q C 2.275 178.335 176.000 0.101 0.000 0.998 217 Q CA 1.876 57.743 55.803 0.107 0.000 0.872 217 Q CB 0.028 28.831 28.738 0.109 0.000 0.925 217 Q HN 0.347 nan 8.270 nan 0.000 0.414 218 R N 0.370 120.916 120.500 0.076 0.000 2.115 218 R HA 0.088 4.430 4.340 0.002 0.000 0.226 218 R C 1.348 177.685 176.300 0.062 0.000 1.100 218 R CA 0.390 56.532 56.100 0.069 0.000 0.980 218 R CB -0.369 29.961 30.300 0.049 0.000 0.875 218 R HN 0.165 nan 8.270 nan 0.000 0.445 219 S N 0.000 115.733 115.700 0.055 0.000 2.498 219 S HA 0.000 4.471 4.470 0.002 0.000 0.327 219 S CA 0.000 58.230 58.200 0.050 0.000 1.107 219 S CB 0.000 63.228 63.200 0.047 0.000 0.593 219 S HN 0.000 nan 8.310 nan 0.000 0.517