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 3l5w_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVQITQSPSY LAASPGETIT LNcRASKSIS KYLAWYQEKP GKTNKLLIYS DATA SEQUENCE GSTLQSGIPS RFSGSGSGTD FTLTISSLEP EDFAMYFcQQ HNEYPYTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.269 176.300 -0.052 0.000 2.045 1 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 1 D CB 0.000 40.741 40.800 -0.099 0.000 0.688 2 V N 1.026 120.901 119.914 -0.064 0.000 2.557 2 V HA 0.162 4.281 4.120 -0.000 0.000 0.301 2 V C -0.021 176.063 176.094 -0.016 0.000 1.026 2 V CA 0.271 62.547 62.300 -0.040 0.000 1.137 2 V CB 0.206 31.997 31.823 -0.052 0.000 0.917 2 V HN 0.379 nan 8.190 nan 0.000 0.484 3 Q N 4.637 124.437 119.800 0.000 0.000 2.274 3 Q HA 0.587 4.927 4.340 -0.000 0.000 0.260 3 Q C -0.783 175.231 176.000 0.024 0.000 0.974 3 Q CA -0.646 55.167 55.803 0.017 0.000 0.876 3 Q CB 2.732 31.483 28.738 0.023 0.000 1.297 3 Q HN 0.529 nan 8.270 nan 0.000 0.446 4 I N 2.124 122.714 120.570 0.033 0.000 2.389 4 I HA 0.256 4.426 4.170 -0.000 0.000 0.288 4 I C -0.267 175.887 176.117 0.062 0.000 0.999 4 I CA -0.444 60.878 61.300 0.036 0.000 1.129 4 I CB 1.743 39.749 38.000 0.009 0.000 1.288 4 I HN 0.378 nan 8.210 nan 0.000 0.444 5 T N 6.254 120.853 114.554 0.074 0.000 2.743 5 T HA 0.261 4.611 4.350 -0.000 0.000 0.292 5 T C -0.004 174.765 174.700 0.116 0.000 0.972 5 T CA -0.339 61.814 62.100 0.089 0.000 0.967 5 T CB 1.040 69.956 68.868 0.081 0.000 0.926 5 T HN 0.499 nan 8.240 nan 0.000 0.459 6 Q N 2.450 122.331 119.800 0.134 0.000 2.290 6 Q HA 0.577 4.916 4.340 -0.000 0.000 0.259 6 Q C -0.924 175.181 176.000 0.176 0.000 0.941 6 Q CA -0.429 55.481 55.803 0.179 0.000 0.912 6 Q CB 0.949 29.815 28.738 0.215 0.000 1.244 6 Q HN 0.594 nan 8.270 nan 0.000 0.441 7 S N 4.596 120.407 115.700 0.185 0.000 2.547 7 S HA 0.668 5.138 4.470 -0.000 0.000 0.281 7 S C -2.640 172.052 174.600 0.153 0.000 1.118 7 S CA -1.432 56.860 58.200 0.153 0.000 0.947 7 S CB 1.482 64.756 63.200 0.124 0.000 1.053 7 S HN 0.587 nan 8.310 nan 0.000 0.482 8 P HA 0.296 nan 4.420 nan 0.000 0.282 8 P C 0.389 177.786 177.300 0.163 0.000 1.287 8 P CA -0.421 62.757 63.100 0.129 0.000 0.792 8 P CB 0.706 32.469 31.700 0.104 0.000 1.163 9 S N -1.599 114.206 115.700 0.176 0.000 2.478 9 S HA 0.058 4.528 4.470 -0.000 0.000 0.222 9 S C 0.329 175.093 174.600 0.273 0.000 1.008 9 S CA 0.270 58.593 58.200 0.205 0.000 0.928 9 S CB -0.655 62.650 63.200 0.174 0.000 0.781 9 S HN 0.594 nan 8.310 nan 0.000 0.518 10 Y N -0.457 119.917 120.300 0.123 0.000 2.571 10 Y HA 0.701 5.251 4.550 -0.000 0.000 0.341 10 Y C -1.751 174.219 175.900 0.117 0.000 1.076 10 Y CA -1.454 56.722 58.100 0.127 0.000 1.029 10 Y CB 1.618 40.140 38.460 0.104 0.000 1.308 10 Y HN 0.204 nan 8.280 nan 0.000 0.461 11 L N 3.541 124.184 121.223 -0.966 0.000 2.591 11 L HA 0.893 5.233 4.340 -0.000 0.000 0.257 11 L C -1.763 174.653 176.870 -0.758 0.000 0.935 11 L CA -0.351 54.098 54.840 -0.651 0.000 0.873 11 L CB 2.130 44.053 42.059 -0.226 0.000 1.397 11 L HN 0.866 nan 8.230 nan 0.000 0.414 12 A N 2.795 125.395 122.820 -0.367 0.000 2.350 12 A HA 1.058 5.378 4.320 -0.000 0.000 0.324 12 A C -0.904 176.666 177.584 -0.023 0.000 1.118 12 A CA 0.229 52.203 52.037 -0.104 0.000 0.783 12 A CB 1.546 20.598 19.000 0.087 0.000 1.236 12 A HN 1.466 nan 8.150 nan 0.000 0.457 13 A N 0.833 123.663 122.820 0.016 0.000 2.588 13 A HA 0.857 5.177 4.320 -0.000 0.000 0.290 13 A C -0.324 177.281 177.584 0.034 0.000 1.136 13 A CA -0.431 51.615 52.037 0.014 0.000 0.681 13 A CB 0.969 19.957 19.000 -0.021 0.000 1.282 13 A HN 1.036 nan 8.150 nan 0.000 0.421 14 S N 0.990 116.701 115.700 0.018 0.000 2.593 14 S HA 0.710 5.180 4.470 -0.000 0.000 0.297 14 S C -2.711 171.887 174.600 -0.003 0.000 1.112 14 S CA -1.076 57.133 58.200 0.014 0.000 1.043 14 S CB 1.295 64.505 63.200 0.015 0.000 1.054 14 S HN 0.518 nan 8.310 nan 0.000 0.516 15 P HA 0.177 nan 4.420 nan 0.000 0.266 15 P C 0.971 178.256 177.300 -0.024 0.000 1.193 15 P CA 1.110 64.201 63.100 -0.014 0.000 0.770 15 P CB 0.210 31.904 31.700 -0.010 0.000 0.836 16 G N 1.096 109.873 108.800 -0.039 0.000 2.284 16 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.247 16 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.247 16 G C 0.188 175.057 174.900 -0.053 0.000 1.012 16 G CA -0.097 44.977 45.100 -0.043 0.000 0.618 16 G HN 0.556 nan 8.290 nan 0.000 0.521 17 E N 0.308 120.476 120.200 -0.053 0.000 2.351 17 E HA 0.579 4.929 4.350 -0.000 0.000 0.255 17 E C -0.224 176.322 176.600 -0.091 0.000 1.188 17 E CA 0.130 56.495 56.400 -0.059 0.000 0.940 17 E CB 0.697 30.370 29.700 -0.044 0.000 1.094 17 E HN 0.122 nan 8.360 nan 0.000 0.474 18 T N 1.071 115.569 114.554 -0.093 0.000 2.841 18 T HA 0.531 4.881 4.350 -0.000 0.000 0.283 18 T C -0.622 174.007 174.700 -0.117 0.000 1.000 18 T CA -0.606 61.421 62.100 -0.123 0.000 0.977 18 T CB 0.558 69.359 68.868 -0.112 0.000 0.979 18 T HN 0.384 nan 8.240 nan 0.000 0.446 19 I N -0.014 120.464 120.570 -0.153 0.000 2.934 19 I HA 0.909 5.079 4.170 -0.000 0.000 0.306 19 I C -0.235 175.780 176.117 -0.169 0.000 1.110 19 I CA -0.842 60.373 61.300 -0.140 0.000 1.019 19 I CB 2.300 40.216 38.000 -0.140 0.000 1.227 19 I HN 0.625 nan 8.210 nan 0.000 0.434 20 T N 2.025 116.499 114.554 -0.133 0.000 2.900 20 T HA 0.808 5.158 4.350 -0.000 0.000 0.295 20 T C -0.763 173.877 174.700 -0.100 0.000 1.044 20 T CA -0.752 61.264 62.100 -0.141 0.000 0.995 20 T CB 1.303 70.115 68.868 -0.093 0.000 1.072 20 T HN 0.697 nan 8.240 nan 0.000 0.473 21 L N 2.473 123.621 121.223 -0.125 0.000 2.362 21 L HA 0.604 4.944 4.340 -0.000 0.000 0.271 21 L C -0.006 176.949 176.870 0.142 0.000 1.002 21 L CA -1.037 53.808 54.840 0.008 0.000 0.818 21 L CB 2.019 44.062 42.059 -0.026 0.000 1.298 21 L HN 0.743 nan 8.230 nan 0.000 0.420 22 N N 1.078 119.932 118.700 0.255 0.000 2.321 22 N HA 0.466 5.205 4.740 -0.000 0.000 0.299 22 N C -1.796 173.937 175.510 0.373 0.000 1.048 22 N CA -0.336 52.896 53.050 0.302 0.000 0.836 22 N CB 2.151 40.747 38.487 0.182 0.000 1.269 22 N HN 0.527 nan 8.380 nan 0.000 0.486 23 c N 2.628 121.470 118.600 0.404 0.000 2.396 23 c HA 0.492 5.062 4.570 -0.000 0.000 0.321 23 c C 0.035 174.275 174.090 0.251 0.000 1.233 23 c CA -0.691 55.782 56.329 0.240 0.000 1.440 23 c CB 0.969 43.491 42.510 0.021 0.000 2.110 23 c HN 0.670 nan 8.230 nan 0.000 0.473 24 R N 2.349 122.954 120.500 0.175 0.000 2.393 24 R HA 0.672 5.012 4.340 -0.000 0.000 0.315 24 R C -0.413 175.962 176.300 0.126 0.000 0.952 24 R CA -0.113 56.088 56.100 0.169 0.000 0.842 24 R CB 1.373 31.747 30.300 0.123 0.000 1.163 24 R HN 0.884 nan 8.270 nan 0.000 0.450 25 A N 2.088 124.997 122.820 0.150 0.000 2.327 25 A HA 0.227 4.547 4.320 -0.000 0.000 0.283 25 A C 1.146 178.772 177.584 0.070 0.000 1.127 25 A CA -0.287 51.804 52.037 0.091 0.000 0.810 25 A CB 0.983 20.045 19.000 0.102 0.000 1.066 25 A HN 0.951 nan 8.150 nan 0.000 0.492 26 S N 1.600 117.325 115.700 0.041 0.000 2.399 26 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 26 S C 0.643 175.258 174.600 0.025 0.000 1.022 26 S CA 1.367 59.584 58.200 0.029 0.000 0.983 26 S CB -0.479 62.731 63.200 0.016 0.000 0.803 26 S HN 0.749 nan 8.310 nan 0.000 0.480 27 K N 0.596 121.010 120.400 0.023 0.000 2.444 27 K HA 0.611 4.931 4.320 -0.000 0.000 0.252 27 K C -0.640 175.986 176.600 0.043 0.000 0.993 27 K CA -0.760 55.540 56.287 0.021 0.000 0.847 27 K CB 1.288 33.788 32.500 -0.001 0.000 1.340 27 K HN -0.018 nan 8.250 nan 0.000 0.446 28 S N 0.914 116.641 115.700 0.044 0.000 2.558 28 S HA 0.056 4.526 4.470 -0.000 0.000 0.291 28 S C 0.619 175.265 174.600 0.077 0.000 1.306 28 S CA -0.486 57.756 58.200 0.070 0.000 1.056 28 S CB -0.214 63.016 63.200 0.049 0.000 0.836 28 S HN 0.639 nan 8.310 nan 0.000 0.504 29 I N 2.319 122.967 120.570 0.130 0.000 3.658 29 I HA 0.367 4.537 4.170 -0.000 0.000 0.328 29 I C 0.603 176.821 176.117 0.168 0.000 1.567 29 I CA -0.325 61.039 61.300 0.106 0.000 1.078 29 I CB -0.299 37.711 38.000 0.017 0.000 1.267 29 I HN 0.732 nan 8.210 nan 0.000 0.495 30 S N 3.840 119.632 115.700 0.152 0.000 4.110 30 S HA -0.366 4.104 4.470 -0.000 0.000 0.573 30 S C 1.067 175.708 174.600 0.067 0.000 1.936 30 S CA 2.744 60.998 58.200 0.089 0.000 4.227 30 S CB -0.886 62.398 63.200 0.141 0.000 0.327 30 S HN 0.906 nan 8.310 nan 0.000 0.532 31 K N 0.295 120.546 120.400 -0.248 0.000 2.455 31 K HA 0.354 4.674 4.320 -0.000 0.000 0.206 31 K C -0.273 176.150 176.600 -0.296 0.000 1.027 31 K CA -0.043 56.160 56.287 -0.140 0.000 1.113 31 K CB -0.031 32.309 32.500 -0.267 0.000 0.850 31 K HN 0.536 nan 8.250 nan 0.000 0.503 32 Y N 1.795 122.021 120.300 -0.123 0.000 2.724 32 Y HA 0.313 4.863 4.550 -0.000 0.000 0.332 32 Y C -0.594 174.923 175.900 -0.639 0.000 1.276 32 Y CA -1.082 56.688 58.100 -0.549 0.000 1.597 32 Y CB 0.380 38.412 38.460 -0.714 0.000 1.584 32 Y HN 0.102 nan 8.280 nan 0.000 0.478 33 L N 1.983 123.018 121.223 -0.313 0.000 2.410 33 L HA 0.898 5.237 4.340 -0.000 0.000 0.270 33 L C -0.712 176.093 176.870 -0.108 0.000 0.983 33 L CA -0.638 53.964 54.840 -0.396 0.000 0.822 33 L CB 1.516 42.970 42.059 -1.009 0.000 1.285 33 L HN 0.364 nan 8.230 nan 0.000 0.409 34 A N 3.441 126.174 122.820 -0.144 0.000 2.320 34 A HA 0.793 5.112 4.320 -0.000 0.000 0.334 34 A C -1.866 175.416 177.584 -0.503 0.000 1.147 34 A CA -0.413 51.494 52.037 -0.218 0.000 0.820 34 A CB 0.643 19.481 19.000 -0.270 0.000 1.218 34 A HN 0.719 nan 8.150 nan 0.000 0.482 35 W N 0.152 121.246 121.300 -0.343 0.000 2.632 35 W HA 0.657 5.317 4.660 -0.000 0.000 0.328 35 W C -1.123 175.044 176.519 -0.586 0.000 1.044 35 W CA 0.077 57.245 57.345 -0.295 0.000 1.225 35 W CB 1.473 30.874 29.460 -0.098 0.000 1.396 35 W HN 0.619 nan 8.180 nan 0.000 0.499 36 Y N 0.856 121.061 120.300 -0.158 0.000 2.570 36 Y HA 0.438 4.988 4.550 -0.000 0.000 0.345 36 Y C -0.198 175.512 175.900 -0.316 0.000 1.014 36 Y CA -1.430 56.432 58.100 -0.397 0.000 1.063 36 Y CB 2.171 40.053 38.460 -0.962 0.000 1.272 36 Y HN 0.281 nan 8.280 nan 0.000 0.477 37 Q N 2.301 122.058 119.800 -0.071 0.000 2.310 37 Q HA 0.254 4.593 4.340 -0.000 0.000 0.270 37 Q C -1.462 174.457 176.000 -0.135 0.000 1.025 37 Q CA -0.615 55.045 55.803 -0.238 0.000 0.772 37 Q CB 1.812 30.404 28.738 -0.243 0.000 1.253 37 Q HN 0.851 nan 8.270 nan 0.000 0.450 38 E N 5.081 125.218 120.200 -0.105 0.000 2.173 38 E HA 0.235 4.585 4.350 -0.000 0.000 0.249 38 E C -1.040 175.528 176.600 -0.054 0.000 0.923 38 E CA -0.298 56.112 56.400 0.016 0.000 0.754 38 E CB 0.706 30.513 29.700 0.178 0.000 1.177 38 E HN 0.440 nan 8.360 nan 0.000 0.430 39 K N 3.803 124.156 120.400 -0.079 0.000 2.185 39 K HA 0.293 4.613 4.320 -0.000 0.000 0.271 39 K C -2.398 174.203 176.600 0.001 0.000 1.013 39 K CA -1.887 54.351 56.287 -0.082 0.000 0.943 39 K CB 0.765 33.176 32.500 -0.148 0.000 0.998 39 K HN 0.319 nan 8.250 nan 0.000 0.468 40 P HA -0.104 nan 4.420 nan 0.000 0.261 40 P C 0.528 177.864 177.300 0.059 0.000 1.173 40 P CA 1.011 64.173 63.100 0.103 0.000 0.760 40 P CB 0.337 32.154 31.700 0.196 0.000 0.783 41 G N 1.289 110.116 108.800 0.045 0.000 2.189 41 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 41 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 41 G C 0.248 175.154 174.900 0.012 0.000 0.975 41 G CA 0.486 45.602 45.100 0.027 0.000 0.644 41 G HN 0.533 nan 8.290 nan 0.000 0.537 42 K N 0.622 121.026 120.400 0.007 0.000 2.238 42 K HA 0.699 5.019 4.320 -0.000 0.000 0.239 42 K C 0.820 177.420 176.600 0.001 0.000 0.987 42 K CA 0.127 56.412 56.287 -0.004 0.000 0.857 42 K CB 1.156 33.644 32.500 -0.020 0.000 1.154 42 K HN 0.289 nan 8.250 nan 0.000 0.439 43 T N -0.246 114.308 114.554 -0.000 0.000 2.898 43 T HA 0.252 4.602 4.350 -0.000 0.000 0.301 43 T C 0.211 174.924 174.700 0.021 0.000 1.049 43 T CA -0.805 61.299 62.100 0.007 0.000 1.095 43 T CB 0.257 69.127 68.868 0.003 0.000 0.976 43 T HN 0.337 nan 8.240 nan 0.000 0.539 44 N N 2.108 120.836 118.700 0.046 0.000 2.412 44 N HA 0.088 4.828 4.740 -0.000 0.000 0.258 44 N C -0.258 175.306 175.510 0.091 0.000 1.236 44 N CA 0.193 53.298 53.050 0.091 0.000 0.882 44 N CB 0.397 38.965 38.487 0.135 0.000 1.066 44 N HN 0.698 nan 8.380 nan 0.000 0.465 45 K N 2.388 122.836 120.400 0.079 0.000 2.235 45 K HA 0.298 4.618 4.320 -0.000 0.000 0.266 45 K C -0.737 175.922 176.600 0.099 0.000 0.980 45 K CA -0.792 55.528 56.287 0.055 0.000 0.849 45 K CB 0.850 33.328 32.500 -0.036 0.000 1.098 45 K HN 0.347 nan 8.250 nan 0.000 0.445 46 L N 6.030 127.315 121.223 0.103 0.000 2.360 46 L HA 0.159 4.499 4.340 -0.000 0.000 0.276 46 L C 0.033 176.842 176.870 -0.101 0.000 1.121 46 L CA 0.343 55.157 54.840 -0.043 0.000 0.845 46 L CB 0.534 42.584 42.059 -0.014 0.000 1.143 46 L HN 0.886 nan 8.230 nan 0.000 0.452 47 L N 5.108 126.239 121.223 -0.153 0.000 2.262 47 L HA 0.342 4.681 4.340 -0.000 0.000 0.197 47 L C 0.156 176.995 176.870 -0.052 0.000 1.073 47 L CA 0.308 55.072 54.840 -0.127 0.000 0.800 47 L CB 0.116 42.108 42.059 -0.111 0.000 0.987 47 L HN 0.499 nan 8.230 nan 0.000 0.470 48 I N -0.997 119.568 120.570 -0.010 0.000 2.656 48 I HA 0.243 4.412 4.170 -0.000 0.000 0.292 48 I C -1.320 174.837 176.117 0.067 0.000 1.144 48 I CA -0.746 60.574 61.300 0.032 0.000 1.038 48 I CB 2.425 40.517 38.000 0.154 0.000 1.244 48 I HN -0.050 nan 8.210 nan 0.000 0.420 49 Y N 1.806 122.109 120.300 0.004 0.000 2.602 49 Y HA 0.675 5.225 4.550 -0.000 0.000 0.342 49 Y C 0.510 176.502 175.900 0.154 0.000 1.029 49 Y CA -1.805 56.307 58.100 0.020 0.000 1.080 49 Y CB 1.310 39.708 38.460 -0.102 0.000 1.284 49 Y HN 0.498 nan 8.280 nan 0.000 0.485 50 S N 1.291 117.284 115.700 0.489 0.000 3.550 50 S HA -0.062 4.408 4.470 -0.000 0.000 0.372 50 S C 1.189 175.839 174.600 0.084 0.000 0.966 50 S CA 1.408 59.790 58.200 0.304 0.000 1.229 50 S CB -1.732 61.678 63.200 0.350 0.000 0.917 50 S HN 2.188 nan 8.310 nan 0.000 0.496 51 G N 0.285 109.167 108.800 0.138 0.000 3.444 51 G HA2 -0.413 3.546 3.960 -0.000 0.000 0.222 51 G HA3 -0.413 3.546 3.960 -0.000 0.000 0.222 51 G C 0.814 175.835 174.900 0.201 0.000 1.358 51 G CA 1.042 46.282 45.100 0.233 0.000 0.880 51 G HN 1.960 nan 8.290 nan 0.000 0.555 52 S N -1.404 114.332 115.700 0.060 0.000 2.744 52 S HA 0.372 4.842 4.470 -0.000 0.000 0.265 52 S C 0.384 174.928 174.600 -0.093 0.000 1.065 52 S CA 1.135 59.337 58.200 0.005 0.000 1.191 52 S CB 0.581 63.779 63.200 -0.003 0.000 1.150 52 S HN 0.851 nan 8.310 nan 0.000 0.646 53 T N 3.977 118.396 114.554 -0.225 0.000 2.738 53 T HA 0.330 4.680 4.350 -0.000 0.000 0.293 53 T C 0.005 174.472 174.700 -0.388 0.000 0.913 53 T CA -0.168 61.680 62.100 -0.420 0.000 1.103 53 T CB 0.237 68.597 68.868 -0.847 0.000 0.880 53 T HN 0.345 nan 8.240 nan 0.000 0.526 54 L N 3.635 124.741 121.223 -0.195 0.000 2.462 54 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 54 L C 0.889 177.719 176.870 -0.066 0.000 1.166 54 L CA -0.308 54.473 54.840 -0.098 0.000 0.880 54 L CB 0.747 42.780 42.059 -0.043 0.000 1.142 54 L HN 0.655 nan 8.230 nan 0.000 0.473 55 Q N 3.084 122.883 119.800 -0.001 0.000 2.392 55 Q HA 0.016 4.355 4.340 -0.000 0.000 0.262 55 Q C 0.087 176.108 176.000 0.036 0.000 1.003 55 Q CA 0.222 56.075 55.803 0.082 0.000 0.888 55 Q CB 1.077 29.859 28.738 0.074 0.000 1.260 55 Q HN 0.596 nan 8.270 nan 0.000 0.435 56 S N 2.540 118.272 115.700 0.053 0.000 2.563 56 S HA 0.331 4.801 4.470 -0.000 0.000 0.294 56 S C 0.921 175.525 174.600 0.006 0.000 1.279 56 S CA 0.959 59.176 58.200 0.027 0.000 1.069 56 S CB -0.578 62.640 63.200 0.031 0.000 0.828 56 S HN 1.328 nan 8.310 nan 0.000 0.497 57 G N 3.741 112.542 108.800 0.001 0.000 2.176 57 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.253 57 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.253 57 G C 0.083 174.972 174.900 -0.019 0.000 0.979 57 G CA 0.159 45.254 45.100 -0.007 0.000 0.641 57 G HN 0.698 nan 8.290 nan 0.000 0.530 58 I N 2.000 122.553 120.570 -0.027 0.000 2.342 58 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 58 I C -1.737 174.398 176.117 0.031 0.000 1.010 58 I CA -2.765 58.502 61.300 -0.054 0.000 1.308 58 I CB 0.631 38.561 38.000 -0.117 0.000 1.400 58 I HN -0.130 nan 8.210 nan 0.000 0.488 59 P HA 0.094 nan 4.420 nan 0.000 0.269 59 P C 0.863 178.272 177.300 0.181 0.000 1.215 59 P CA -0.193 62.998 63.100 0.150 0.000 0.780 59 P CB 0.471 32.289 31.700 0.196 0.000 0.898 60 S N 2.262 118.013 115.700 0.085 0.000 2.507 60 S HA -0.185 4.285 4.470 -0.000 0.000 0.235 60 S C 1.523 176.136 174.600 0.021 0.000 0.988 60 S CA 0.459 58.688 58.200 0.048 0.000 0.944 60 S CB -0.739 62.467 63.200 0.010 0.000 0.762 60 S HN 0.587 nan 8.310 nan 0.000 0.526 61 R N 0.399 120.896 120.500 -0.006 0.000 2.241 61 R HA 0.052 4.392 4.340 -0.000 0.000 0.224 61 R C -0.422 175.701 176.300 -0.295 0.000 1.101 61 R CA 0.499 56.501 56.100 -0.162 0.000 0.995 61 R CB -0.663 29.497 30.300 -0.235 0.000 0.870 61 R HN 0.446 nan 8.270 nan 0.000 0.463 62 F N 2.464 122.353 119.950 -0.102 0.000 2.390 62 F HA 0.232 4.759 4.527 -0.000 0.000 0.361 62 F C 0.269 175.982 175.800 -0.146 0.000 1.124 62 F CA -0.524 57.389 58.000 -0.145 0.000 1.149 62 F CB 1.390 40.322 39.000 -0.113 0.000 1.160 62 F HN 0.051 nan 8.300 nan 0.000 0.501 63 S N 2.004 117.665 115.700 -0.065 0.000 2.547 63 S HA 0.851 5.321 4.470 -0.000 0.000 0.281 63 S C -0.482 174.038 174.600 -0.134 0.000 1.118 63 S CA -0.844 57.311 58.200 -0.075 0.000 0.947 63 S CB 1.643 64.803 63.200 -0.066 0.000 1.053 63 S HN 0.795 nan 8.310 nan 0.000 0.482 64 G N 1.156 109.911 108.800 -0.074 0.000 2.389 64 G HA2 0.627 4.587 3.960 -0.000 0.000 0.328 64 G HA3 0.627 4.587 3.960 -0.000 0.000 0.328 64 G C -0.840 174.092 174.900 0.054 0.000 1.133 64 G CA -0.692 44.399 45.100 -0.015 0.000 0.891 64 G HN 0.834 nan 8.290 nan 0.000 0.485 65 S N -1.094 114.671 115.700 0.109 0.000 2.569 65 S HA 0.942 5.412 4.470 -0.000 0.000 0.280 65 S C 0.072 174.729 174.600 0.095 0.000 1.111 65 S CA 0.135 58.370 58.200 0.058 0.000 0.887 65 S CB 1.986 65.184 63.200 -0.003 0.000 1.095 65 S HN 2.065 nan 8.310 nan 0.000 0.476 66 G N 0.659 109.424 108.800 -0.059 0.000 2.406 66 G HA2 0.363 4.323 3.960 -0.000 0.000 0.680 66 G HA3 0.363 4.323 3.960 -0.000 0.000 0.680 66 G C -1.022 173.564 174.900 -0.522 0.000 1.338 66 G CA -0.244 44.630 45.100 -0.376 0.000 0.941 66 G HN 0.954 nan 8.290 nan 0.000 0.633 67 S N -0.880 114.339 115.700 -0.802 0.000 2.552 67 S HA 0.872 5.342 4.470 -0.000 0.000 0.272 67 S C 0.876 175.197 174.600 -0.464 0.000 1.150 67 S CA 1.440 59.355 58.200 -0.474 0.000 0.849 67 S CB 1.074 64.155 63.200 -0.199 0.000 1.113 67 S HN 2.959 nan 8.310 nan 0.000 0.458 68 G N 2.515 111.241 108.800 -0.123 0.000 3.594 68 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.285 68 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.285 68 G C 0.746 175.712 174.900 0.110 0.000 1.551 68 G CA 0.842 45.929 45.100 -0.022 0.000 1.061 68 G HN 1.147 nan 8.290 nan 0.000 0.624 69 T N 0.449 115.012 114.554 0.015 0.000 2.975 69 T HA 0.361 4.711 4.350 -0.000 0.000 0.261 69 T C -0.553 174.234 174.700 0.145 0.000 0.984 69 T CA 0.905 63.088 62.100 0.140 0.000 0.911 69 T CB 0.319 69.227 68.868 0.067 0.000 1.127 69 T HN 0.489 nan 8.240 nan 0.000 0.514 70 D N 0.842 121.150 120.400 -0.153 0.000 2.469 70 D HA 0.428 5.067 4.640 -0.000 0.000 0.251 70 D C -1.364 174.773 176.300 -0.272 0.000 1.173 70 D CA -0.430 53.521 54.000 -0.081 0.000 0.882 70 D CB 0.373 41.127 40.800 -0.076 0.000 1.129 70 D HN 0.093 nan 8.370 nan 0.000 0.549 71 F N 0.789 120.812 119.950 0.121 0.000 2.561 71 F HA 0.559 5.086 4.527 -0.000 0.000 0.321 71 F C 0.821 176.793 175.800 0.287 0.000 1.065 71 F CA -0.843 57.278 58.000 0.201 0.000 0.934 71 F CB 2.457 41.604 39.000 0.245 0.000 1.215 71 F HN 0.049 nan 8.300 nan 0.000 0.471 72 T N 1.728 116.525 114.554 0.405 0.000 2.909 72 T HA 0.661 5.011 4.350 -0.000 0.000 0.299 72 T C -2.013 172.625 174.700 -0.104 0.000 1.073 72 T CA -0.680 61.535 62.100 0.191 0.000 0.999 72 T CB 1.567 70.465 68.868 0.049 0.000 1.098 72 T HN 0.560 nan 8.240 nan 0.000 0.477 73 L N 3.362 124.237 121.223 -0.581 0.000 2.305 73 L HA 0.715 5.055 4.340 -0.000 0.000 0.284 73 L C -0.313 176.248 176.870 -0.516 0.000 1.013 73 L CA 0.099 54.376 54.840 -0.938 0.000 0.819 73 L CB 1.765 42.722 42.059 -1.836 0.000 1.227 73 L HN 0.851 nan 8.230 nan 0.000 0.417 74 T N 6.599 120.930 114.554 -0.371 0.000 2.771 74 T HA 0.613 4.963 4.350 -0.000 0.000 0.281 74 T C -0.194 174.301 174.700 -0.342 0.000 0.982 74 T CA -0.030 61.895 62.100 -0.291 0.000 0.978 74 T CB 0.644 69.392 68.868 -0.201 0.000 0.930 74 T HN 0.419 nan 8.240 nan 0.000 0.447 75 I N 3.386 123.724 120.570 -0.387 0.000 2.382 75 I HA 0.370 4.540 4.170 -0.000 0.000 0.286 75 I C 0.527 176.414 176.117 -0.384 0.000 1.002 75 I CA -0.605 60.382 61.300 -0.522 0.000 1.135 75 I CB 1.460 39.055 38.000 -0.675 0.000 1.288 75 I HN 0.620 nan 8.210 nan 0.000 0.448 76 S N 2.503 117.992 115.700 -0.351 0.000 2.681 76 S HA 0.534 5.004 4.470 -0.000 0.000 0.299 76 S C 0.379 174.844 174.600 -0.225 0.000 1.113 76 S CA -0.673 57.386 58.200 -0.236 0.000 1.013 76 S CB 1.621 64.715 63.200 -0.177 0.000 1.076 76 S HN 0.619 nan 8.310 nan 0.000 0.534 77 S N 0.127 115.735 115.700 -0.153 0.000 3.559 77 S HA -0.131 4.339 4.470 -0.000 0.000 0.369 77 S C 0.263 174.784 174.600 -0.132 0.000 0.987 77 S CA 0.185 58.313 58.200 -0.119 0.000 1.187 77 S CB -2.006 61.132 63.200 -0.102 0.000 0.914 77 S HN 0.652 nan 8.310 nan 0.000 0.480 78 L N 1.072 122.212 121.223 -0.138 0.000 2.593 78 L HA -0.010 4.330 4.340 -0.000 0.000 0.287 78 L C 1.107 177.940 176.870 -0.061 0.000 1.243 78 L CA 0.958 55.725 54.840 -0.121 0.000 0.890 78 L CB 0.193 42.198 42.059 -0.089 0.000 1.134 78 L HN 0.420 nan 8.230 nan 0.000 0.502 79 E N 4.258 124.437 120.200 -0.035 0.000 2.222 79 E HA 0.224 4.574 4.350 -0.000 0.000 0.267 79 E C -1.734 174.887 176.600 0.034 0.000 0.963 79 E CA -1.857 54.542 56.400 -0.001 0.000 0.837 79 E CB 1.303 31.007 29.700 0.007 0.000 1.183 79 E HN 0.335 nan 8.360 nan 0.000 0.403 80 P HA -0.197 nan 4.420 nan 0.000 0.217 80 P C 0.269 177.675 177.300 0.176 0.000 1.151 80 P CA 1.386 64.542 63.100 0.093 0.000 0.849 80 P CB 0.225 31.961 31.700 0.059 0.000 0.787 81 E N -1.216 119.006 120.200 0.038 0.000 2.502 81 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 81 E C 0.986 177.398 176.600 -0.314 0.000 1.062 81 E CA 0.333 56.619 56.400 -0.191 0.000 0.867 81 E CB -0.818 28.799 29.700 -0.138 0.000 0.888 81 E HN 0.240 nan 8.360 nan 0.000 0.510 82 D N 0.299 120.674 120.400 -0.040 0.000 2.363 82 D HA -0.045 4.595 4.640 -0.000 0.000 0.226 82 D C -0.069 176.330 176.300 0.164 0.000 1.020 82 D CA 0.046 54.108 54.000 0.104 0.000 0.892 82 D CB -0.284 40.611 40.800 0.159 0.000 0.900 82 D HN 0.268 nan 8.370 nan 0.000 0.531 83 F N 0.611 120.650 119.950 0.149 0.000 2.578 83 F HA 0.458 4.985 4.527 -0.000 0.000 0.376 83 F C 0.260 176.117 175.800 0.095 0.000 1.085 83 F CA -1.143 56.945 58.000 0.146 0.000 1.260 83 F CB 0.446 39.504 39.000 0.096 0.000 1.095 83 F HN -0.099 nan 8.300 nan 0.000 0.573 84 A N 4.052 127.002 122.820 0.217 0.000 2.522 84 A HA 0.577 4.896 4.320 -0.000 0.000 0.291 84 A C -1.489 176.094 177.584 -0.001 0.000 1.039 84 A CA -1.041 50.959 52.037 -0.062 0.000 0.643 84 A CB 0.830 19.518 19.000 -0.519 0.000 1.310 84 A HN 0.908 nan 8.150 nan 0.000 0.436 85 M N 1.309 120.902 119.600 -0.011 0.000 2.108 85 M HA 0.652 5.132 4.480 -0.000 0.000 0.354 85 M C -1.852 174.476 176.300 0.047 0.000 1.229 85 M CA -0.108 55.274 55.300 0.136 0.000 1.081 85 M CB -0.442 32.277 32.600 0.199 0.000 1.606 85 M HN 0.454 nan 8.290 nan 0.000 0.467 86 Y N 6.417 126.914 120.300 0.328 0.000 2.341 86 Y HA 0.648 5.198 4.550 -0.000 0.000 0.337 86 Y C -0.724 175.467 175.900 0.485 0.000 1.014 86 Y CA -0.431 57.867 58.100 0.330 0.000 1.111 86 Y CB 0.975 39.605 38.460 0.283 0.000 1.194 86 Y HN 0.661 nan 8.280 nan 0.000 0.462 87 F N 0.936 121.205 119.950 0.532 0.000 2.613 87 F HA 0.788 5.315 4.527 -0.000 0.000 0.310 87 F C -0.820 175.175 175.800 0.325 0.000 1.085 87 F CA -1.852 56.393 58.000 0.408 0.000 0.945 87 F CB 0.398 39.578 39.000 0.298 0.000 1.298 87 F HN 0.575 nan 8.300 nan 0.000 0.455 88 c N 1.396 120.078 118.600 0.138 0.000 2.407 88 c HA 0.863 5.432 4.570 -0.000 0.000 0.366 88 c C -0.775 173.311 174.090 -0.008 0.000 1.213 88 c CA -0.420 55.655 56.329 -0.423 0.000 2.011 88 c CB 1.671 43.452 42.510 -1.215 0.000 2.306 88 c HN 1.135 nan 8.230 nan 0.000 0.527 89 Q N 1.366 121.048 119.800 -0.196 0.000 2.280 89 Q HA 0.340 4.680 4.340 -0.000 0.000 0.259 89 Q C -1.435 174.426 176.000 -0.232 0.000 0.964 89 Q CA 0.005 55.660 55.803 -0.247 0.000 0.844 89 Q CB 2.014 30.599 28.738 -0.256 0.000 1.334 89 Q HN 0.980 nan 8.270 nan 0.000 0.423 90 Q N 3.261 122.926 119.800 -0.224 0.000 2.304 90 Q HA 0.193 4.533 4.340 -0.000 0.000 0.260 90 Q C -0.146 175.871 176.000 0.029 0.000 0.965 90 Q CA 0.200 55.912 55.803 -0.151 0.000 0.898 90 Q CB 0.542 29.186 28.738 -0.156 0.000 1.196 90 Q HN 0.665 nan 8.270 nan 0.000 0.402 91 H N 1.297 120.383 119.070 0.027 0.000 2.492 91 H HA 0.284 4.839 4.556 -0.000 0.000 0.264 91 H C -0.395 175.016 175.328 0.138 0.000 1.150 91 H CA -0.365 55.762 56.048 0.131 0.000 0.962 91 H CB 0.113 29.891 29.762 0.027 0.000 1.766 91 H HN 0.776 nan 8.280 nan 0.000 0.589 92 N N 1.820 120.507 118.700 -0.022 0.000 2.290 92 N HA -0.085 4.654 4.740 -0.000 0.000 0.179 92 N C 0.117 175.639 175.510 0.019 0.000 1.016 92 N CA 1.097 54.128 53.050 -0.032 0.000 0.871 92 N CB 0.584 39.097 38.487 0.043 0.000 0.987 92 N HN 0.787 nan 8.380 nan 0.000 0.431 93 E N -1.955 118.252 120.200 0.010 0.000 2.407 93 E HA 0.150 4.500 4.350 -0.000 0.000 0.279 93 E C -1.168 175.147 176.600 -0.475 0.000 1.012 93 E CA -1.064 55.258 56.400 -0.131 0.000 0.800 93 E CB 0.445 29.964 29.700 -0.302 0.000 1.276 93 E HN 0.098 nan 8.360 nan 0.000 0.452 94 Y N -1.319 118.478 120.300 -0.838 0.000 2.299 94 Y HA 0.507 5.057 4.550 -0.000 0.000 0.335 94 Y C -2.274 173.375 175.900 -0.417 0.000 1.287 94 Y CA -3.246 54.262 58.100 -0.986 0.000 1.424 94 Y CB -0.986 37.060 38.460 -0.690 0.000 1.326 94 Y HN 0.292 nan 8.280 nan 0.000 0.567 95 P HA -0.029 nan 4.420 nan 0.000 0.262 95 P C -1.171 176.007 177.300 -0.203 0.000 1.182 95 P CA 0.356 63.371 63.100 -0.141 0.000 0.761 95 P CB -0.087 31.603 31.700 -0.016 0.000 0.795 96 Y N 0.967 121.321 120.300 0.089 0.000 2.480 96 Y HA 0.357 4.907 4.550 -0.000 0.000 0.338 96 Y C 1.416 177.307 175.900 -0.014 0.000 1.220 96 Y CA 0.257 58.363 58.100 0.010 0.000 1.430 96 Y CB 0.164 38.627 38.460 0.006 0.000 1.311 96 Y HN 0.281 nan 8.280 nan 0.000 0.575 97 T N -0.087 114.468 114.554 0.001 0.000 2.916 97 T HA 0.652 5.001 4.350 -0.000 0.000 0.298 97 T C -1.087 173.534 174.700 -0.131 0.000 1.031 97 T CA -0.994 61.120 62.100 0.024 0.000 0.993 97 T CB 0.822 69.709 68.868 0.031 0.000 1.045 97 T HN 0.246 nan 8.240 nan 0.000 0.454 98 F N 1.154 121.145 119.950 0.068 0.000 2.425 98 F HA 0.682 5.209 4.527 -0.000 0.000 0.331 98 F C 1.317 177.149 175.800 0.053 0.000 1.085 98 F CA -0.511 57.539 58.000 0.084 0.000 1.028 98 F CB 1.186 40.206 39.000 0.034 0.000 1.177 98 F HN 0.972 nan 8.300 nan 0.000 0.487 99 G N 0.322 109.257 108.800 0.225 0.000 2.572 99 G HA2 0.376 4.335 3.960 -0.000 0.000 0.261 99 G HA3 0.376 4.335 3.960 -0.000 0.000 0.261 99 G C 0.986 176.004 174.900 0.196 0.000 1.197 99 G CA -0.298 44.905 45.100 0.171 0.000 0.870 99 G HN 0.942 nan 8.290 nan 0.000 0.548 100 G N -0.913 107.978 108.800 0.152 0.000 2.559 100 G HA2 0.442 4.402 3.960 -0.000 0.000 0.216 100 G HA3 0.442 4.402 3.960 -0.000 0.000 0.216 100 G C 1.053 176.051 174.900 0.163 0.000 1.126 100 G CA 0.977 46.151 45.100 0.123 0.000 0.778 100 G HN 1.996 nan 8.290 nan 0.000 0.543 101 G N -1.978 106.977 108.800 0.259 0.000 2.699 101 G HA2 0.165 4.125 3.960 -0.000 0.000 0.686 101 G HA3 0.165 4.125 3.960 -0.000 0.000 0.686 101 G C -0.561 174.528 174.900 0.316 0.000 1.301 101 G CA -0.383 44.927 45.100 0.350 0.000 0.816 101 G HN 0.726 nan 8.290 nan 0.000 0.595 102 T N 1.242 116.019 114.554 0.371 0.000 2.840 102 T HA 0.519 4.869 4.350 -0.000 0.000 0.287 102 T C 0.107 175.010 174.700 0.338 0.000 0.991 102 T CA -0.664 61.627 62.100 0.318 0.000 0.964 102 T CB 1.777 70.819 68.868 0.289 0.000 0.954 102 T HN 0.698 nan 8.240 nan 0.000 0.438 103 K N 3.549 124.131 120.400 0.304 0.000 2.284 103 K HA 0.380 4.700 4.320 -0.000 0.000 0.287 103 K C -0.901 175.840 176.600 0.235 0.000 1.081 103 K CA -0.674 55.804 56.287 0.319 0.000 0.910 103 K CB 0.362 33.091 32.500 0.381 0.000 1.088 103 K HN 0.391 nan 8.250 nan 0.000 0.478 104 L N 4.396 125.786 121.223 0.279 0.000 2.287 104 L HA 0.317 4.657 4.340 -0.000 0.000 0.287 104 L C -0.613 176.398 176.870 0.235 0.000 1.022 104 L CA -0.029 54.922 54.840 0.186 0.000 0.814 104 L CB 1.422 43.661 42.059 0.301 0.000 1.217 104 L HN 0.650 nan 8.230 nan 0.000 0.420 105 E N 5.256 125.529 120.200 0.121 0.000 2.197 105 E HA 0.358 4.708 4.350 -0.000 0.000 0.281 105 E C -1.212 175.496 176.600 0.179 0.000 0.995 105 E CA -0.734 55.798 56.400 0.221 0.000 0.808 105 E CB 1.017 30.904 29.700 0.311 0.000 1.093 105 E HN 0.541 nan 8.360 nan 0.000 0.394 106 I N 4.906 125.591 120.570 0.193 0.000 2.354 106 I HA 0.221 4.391 4.170 -0.000 0.000 0.286 106 I C 0.224 176.353 176.117 0.020 0.000 1.007 106 I CA -0.618 60.764 61.300 0.136 0.000 1.167 106 I CB 1.050 39.178 38.000 0.214 0.000 1.320 106 I HN 0.463 nan 8.210 nan 0.000 0.458 107 K N 6.476 126.904 120.400 0.048 0.000 2.258 107 K HA 0.410 4.730 4.320 -0.000 0.000 0.264 107 K C 0.112 176.584 176.600 -0.213 0.000 1.007 107 K CA -0.403 55.882 56.287 -0.004 0.000 0.941 107 K CB 0.926 33.526 32.500 0.167 0.000 0.966 107 K HN 0.597 nan 8.250 nan 0.000 0.480 108 R N -1.251 118.958 120.500 -0.484 0.000 2.947 108 R HA 0.301 4.641 4.340 -0.000 0.000 0.253 108 R C -0.877 175.333 176.300 -0.150 0.000 1.208 108 R CA -0.989 54.910 56.100 -0.335 0.000 1.012 108 R CB -0.261 29.762 30.300 -0.461 0.000 1.267 108 R HN 0.604 nan 8.270 nan 0.000 0.473 109 T N -0.884 113.635 114.554 -0.058 0.000 2.940 109 T HA 0.214 4.564 4.350 -0.000 0.000 0.309 109 T C 0.648 175.435 174.700 0.145 0.000 1.056 109 T CA -0.802 61.327 62.100 0.049 0.000 1.137 109 T CB 0.508 69.397 68.868 0.035 0.000 0.976 109 T HN 0.355 nan 8.240 nan 0.000 0.547 110 V N 2.231 122.275 119.914 0.216 0.000 2.752 110 V HA 0.350 4.470 4.120 -0.000 0.000 0.306 110 V C 0.825 177.066 176.094 0.245 0.000 1.099 110 V CA 0.555 63.027 62.300 0.287 0.000 1.240 110 V CB -0.616 31.326 31.823 0.199 0.000 0.887 110 V HN 1.277 nan 8.190 nan 0.000 0.499 111 A N 4.564 127.578 122.820 0.324 0.000 2.374 111 A HA 0.842 5.162 4.320 -0.000 0.000 0.305 111 A C -0.063 177.665 177.584 0.241 0.000 1.053 111 A CA -0.190 51.985 52.037 0.230 0.000 0.726 111 A CB 1.457 20.561 19.000 0.174 0.000 1.229 111 A HN 1.400 nan 8.150 nan 0.000 0.431 112 A N 3.837 126.753 122.820 0.160 0.000 2.388 112 A HA 0.694 5.014 4.320 -0.000 0.000 0.257 112 A C -2.292 175.314 177.584 0.037 0.000 1.095 112 A CA -1.315 50.779 52.037 0.096 0.000 0.791 112 A CB -0.311 18.737 19.000 0.080 0.000 1.029 112 A HN 0.592 nan 8.150 nan 0.000 0.489 113 P HA 0.171 nan 4.420 nan 0.000 0.275 113 P C -0.572 176.714 177.300 -0.022 0.000 1.227 113 P CA -0.057 63.034 63.100 -0.015 0.000 0.781 113 P CB 0.917 32.471 31.700 -0.243 0.000 0.906 114 S N 1.553 117.275 115.700 0.038 0.000 2.452 114 S HA 0.327 4.797 4.470 -0.000 0.000 0.284 114 S C 0.295 174.813 174.600 -0.136 0.000 1.171 114 S CA -0.655 57.504 58.200 -0.068 0.000 1.064 114 S CB 0.692 63.927 63.200 0.059 0.000 0.967 114 S HN 0.471 nan 8.310 nan 0.000 0.484 115 V N 3.743 123.441 119.914 -0.360 0.000 2.630 115 V HA 0.848 4.967 4.120 -0.000 0.000 0.305 115 V C -1.475 174.259 176.094 -0.599 0.000 1.046 115 V CA -0.621 61.510 62.300 -0.282 0.000 0.934 115 V CB 0.991 32.710 31.823 -0.173 0.000 1.003 115 V HN 0.696 nan 8.190 nan 0.000 0.451 116 F N 5.139 125.053 119.950 -0.059 0.000 2.591 116 F HA 0.647 5.174 4.527 -0.000 0.000 0.309 116 F C -0.327 175.336 175.800 -0.229 0.000 1.098 116 F CA -0.524 57.360 58.000 -0.193 0.000 0.937 116 F CB 2.057 40.925 39.000 -0.220 0.000 1.250 116 F HN 0.635 nan 8.300 nan 0.000 0.447 117 I N 2.564 123.036 120.570 -0.164 0.000 2.569 117 I HA 0.634 4.804 4.170 -0.000 0.000 0.296 117 I C -1.775 174.169 176.117 -0.288 0.000 1.028 117 I CA -0.703 60.594 61.300 -0.005 0.000 1.082 117 I CB 1.484 39.627 38.000 0.239 0.000 1.264 117 I HN 0.472 nan 8.210 nan 0.000 0.429 118 F N 6.952 127.014 119.950 0.188 0.000 2.507 118 F HA 0.565 5.092 4.527 -0.000 0.000 0.328 118 F C -2.289 173.441 175.800 -0.117 0.000 1.136 118 F CA -2.171 55.828 58.000 -0.001 0.000 0.930 118 F CB 1.304 40.315 39.000 0.017 0.000 1.166 118 F HN 0.261 nan 8.300 nan 0.000 0.436 119 P HA 0.166 nan 4.420 nan 0.000 0.273 119 P C -2.499 174.672 177.300 -0.216 0.000 1.250 119 P CA -1.060 61.746 63.100 -0.491 0.000 0.793 119 P CB -0.106 31.118 31.700 -0.793 0.000 1.011 120 P HA 0.035 nan 4.420 nan 0.000 0.270 120 P C -0.265 176.920 177.300 -0.192 0.000 1.223 120 P CA 0.048 62.974 63.100 -0.290 0.000 0.785 120 P CB 0.180 31.577 31.700 -0.506 0.000 0.923 121 S N 0.180 115.800 115.700 -0.133 0.000 2.632 121 S HA 0.172 4.642 4.470 -0.000 0.000 0.271 121 S C 0.782 175.339 174.600 -0.071 0.000 1.260 121 S CA -0.422 57.727 58.200 -0.085 0.000 1.010 121 S CB 0.495 63.654 63.200 -0.068 0.000 0.965 121 S HN 0.277 nan 8.310 nan 0.000 0.534 122 D N 1.039 121.416 120.400 -0.038 0.000 2.123 122 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 122 D C 1.697 177.983 176.300 -0.024 0.000 0.992 122 D CA 1.636 55.626 54.000 -0.018 0.000 0.833 122 D CB -0.369 40.429 40.800 -0.004 0.000 0.954 122 D HN 0.861 nan 8.370 nan 0.000 0.455 123 E N 0.404 120.585 120.200 -0.030 0.000 2.033 123 E HA -0.276 4.074 4.350 -0.000 0.000 0.199 123 E C 2.047 178.625 176.600 -0.038 0.000 1.011 123 E CA 1.327 57.708 56.400 -0.031 0.000 0.815 123 E CB -0.016 29.663 29.700 -0.034 0.000 0.755 123 E HN 0.275 nan 8.360 nan 0.000 0.451 124 Q N 0.090 119.857 119.800 -0.055 0.000 2.084 124 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 124 Q C 2.460 178.425 176.000 -0.059 0.000 0.978 124 Q CA 1.214 56.978 55.803 -0.064 0.000 0.844 124 Q CB -0.044 28.640 28.738 -0.090 0.000 0.898 124 Q HN 0.356 nan 8.270 nan 0.000 0.426 125 L N 0.611 121.798 121.223 -0.061 0.000 2.079 125 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 125 L C 2.120 178.984 176.870 -0.009 0.000 1.081 125 L CA 1.100 55.919 54.840 -0.035 0.000 0.752 125 L CB -0.332 41.721 42.059 -0.011 0.000 0.896 125 L HN 0.079 nan 8.230 nan 0.000 0.433 126 K N 0.135 120.529 120.400 -0.010 0.000 2.699 126 K HA -0.111 4.209 4.320 -0.000 0.000 0.197 126 K C 1.113 177.708 176.600 -0.008 0.000 1.017 126 K CA 0.975 57.259 56.287 -0.005 0.000 1.006 126 K CB -0.139 32.357 32.500 -0.007 0.000 0.819 126 K HN 0.450 nan 8.250 nan 0.000 0.493 127 S N -3.849 111.845 115.700 -0.011 0.000 2.800 127 S HA 0.191 4.661 4.470 -0.000 0.000 0.266 127 S C 0.930 175.524 174.600 -0.010 0.000 1.029 127 S CA 0.115 58.307 58.200 -0.012 0.000 1.302 127 S CB 1.043 64.231 63.200 -0.019 0.000 1.212 127 S HN 0.302 nan 8.310 nan 0.000 0.683 128 G N 0.741 109.537 108.800 -0.007 0.000 2.218 128 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 128 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 128 G C 0.048 174.946 174.900 -0.003 0.000 0.994 128 G CA 0.051 45.151 45.100 0.001 0.000 0.637 128 G HN 0.867 nan 8.290 nan 0.000 0.505 129 T N 0.390 114.930 114.554 -0.023 0.000 2.885 129 T HA 0.789 5.139 4.350 -0.000 0.000 0.285 129 T C -0.182 174.468 174.700 -0.083 0.000 1.019 129 T CA 0.260 62.336 62.100 -0.040 0.000 1.010 129 T CB 2.218 71.061 68.868 -0.043 0.000 1.022 129 T HN 1.477 nan 8.240 nan 0.000 0.466 130 A N 1.796 124.549 122.820 -0.113 0.000 2.311 130 A HA 0.697 5.017 4.320 -0.000 0.000 0.306 130 A C -0.156 177.298 177.584 -0.217 0.000 1.189 130 A CA -0.757 51.135 52.037 -0.241 0.000 0.791 130 A CB 0.825 19.608 19.000 -0.362 0.000 1.172 130 A HN 0.670 nan 8.150 nan 0.000 0.481 131 S N 1.382 116.953 115.700 -0.214 0.000 2.433 131 S HA 0.523 4.993 4.470 -0.000 0.000 0.310 131 S C -0.196 174.299 174.600 -0.176 0.000 1.097 131 S CA -0.491 57.606 58.200 -0.171 0.000 1.103 131 S CB 1.218 64.350 63.200 -0.113 0.000 0.992 131 S HN 0.572 nan 8.310 nan 0.000 0.469 132 V N 3.991 123.794 119.914 -0.186 0.000 2.435 132 V HA 0.509 4.629 4.120 -0.000 0.000 0.290 132 V C -0.226 175.919 176.094 0.085 0.000 1.030 132 V CA -0.666 61.597 62.300 -0.063 0.000 0.881 132 V CB 1.537 33.301 31.823 -0.098 0.000 0.983 132 V HN 0.645 nan 8.190 nan 0.000 0.445 133 V N 3.886 124.026 119.914 0.377 0.000 2.487 133 V HA 0.416 4.536 4.120 -0.000 0.000 0.298 133 V C -0.288 176.235 176.094 0.715 0.000 1.028 133 V CA -0.472 62.126 62.300 0.497 0.000 0.860 133 V CB 1.815 33.807 31.823 0.283 0.000 0.991 133 V HN 1.027 nan 8.190 nan 0.000 0.427 134 c N 6.979 125.972 118.600 0.655 0.000 2.351 134 c HA 0.830 5.400 4.570 -0.000 0.000 0.326 134 c C -0.580 173.695 174.090 0.309 0.000 1.272 134 c CA -0.587 55.947 56.329 0.341 0.000 1.650 134 c CB 0.563 43.002 42.510 -0.118 0.000 2.257 134 c HN 0.847 nan 8.230 nan 0.000 0.505 135 L N 6.590 128.014 121.223 0.335 0.000 2.341 135 L HA 0.802 5.142 4.340 -0.000 0.000 0.278 135 L C -1.366 175.668 176.870 0.274 0.000 1.005 135 L CA -0.178 54.870 54.840 0.347 0.000 0.818 135 L CB 1.459 43.811 42.059 0.490 0.000 1.259 135 L HN 0.588 nan 8.230 nan 0.000 0.418 136 L N 5.013 126.374 121.223 0.230 0.000 2.294 136 L HA 0.530 4.870 4.340 -0.000 0.000 0.283 136 L C -0.463 176.629 176.870 0.371 0.000 1.015 136 L CA -0.083 54.863 54.840 0.176 0.000 0.831 136 L CB 1.118 43.150 42.059 -0.045 0.000 1.217 136 L HN 0.615 nan 8.230 nan 0.000 0.420 137 N N 3.316 122.226 118.700 0.351 0.000 2.408 137 N HA 0.369 5.109 4.740 -0.000 0.000 0.280 137 N C -0.580 175.107 175.510 0.295 0.000 1.002 137 N CA -0.205 53.045 53.050 0.333 0.000 0.907 137 N CB 0.784 39.490 38.487 0.365 0.000 1.161 137 N HN 0.476 nan 8.380 nan 0.000 0.488 138 N N 2.106 120.926 118.700 0.200 0.000 2.648 138 N HA -0.217 4.523 4.740 -0.000 0.000 0.265 138 N C -1.320 174.271 175.510 0.134 0.000 1.100 138 N CA 0.630 53.734 53.050 0.090 0.000 0.715 138 N CB -1.161 37.378 38.487 0.088 0.000 0.881 138 N HN 0.425 nan 8.380 nan 0.000 0.548 139 F N -0.679 119.294 119.950 0.039 0.000 2.598 139 F HA 0.825 5.352 4.527 -0.000 0.000 0.327 139 F C -0.748 175.173 175.800 0.201 0.000 1.057 139 F CA -1.198 56.787 58.000 -0.024 0.000 0.957 139 F CB 1.325 40.113 39.000 -0.354 0.000 1.278 139 F HN 0.042 nan 8.300 nan 0.000 0.484 140 Y N 2.342 122.817 120.300 0.291 0.000 2.436 140 Y HA 0.470 5.020 4.550 -0.000 0.000 0.327 140 Y C -2.907 173.302 175.900 0.516 0.000 1.138 140 Y CA -2.045 56.263 58.100 0.347 0.000 1.042 140 Y CB 2.467 40.988 38.460 0.102 0.000 1.302 140 Y HN 0.538 nan 8.280 nan 0.000 0.439 141 P HA 0.196 nan 4.420 nan 0.000 0.279 141 P C 0.135 177.469 177.300 0.056 0.000 1.282 141 P CA -0.138 62.567 63.100 -0.658 0.000 0.788 141 P CB 1.160 32.587 31.700 -0.454 0.000 1.139 142 R N -0.425 119.974 120.500 -0.169 0.000 2.159 142 R HA -0.119 4.221 4.340 -0.000 0.000 0.237 142 R C 0.131 176.494 176.300 0.105 0.000 1.131 142 R CA 1.134 57.074 56.100 -0.267 0.000 0.982 142 R CB -0.307 29.539 30.300 -0.757 0.000 0.868 142 R HN 0.466 nan 8.270 nan 0.000 0.453 143 E N 0.195 120.423 120.200 0.046 0.000 2.351 143 E HA 0.264 4.613 4.350 -0.000 0.000 0.266 143 E C -1.028 175.624 176.600 0.086 0.000 1.031 143 E CA 0.394 56.806 56.400 0.019 0.000 0.911 143 E CB 1.490 31.158 29.700 -0.055 0.000 0.986 143 E HN 0.373 nan 8.360 nan 0.000 0.446 144 A N 3.325 126.163 122.820 0.029 0.000 2.604 144 A HA 0.693 5.013 4.320 -0.000 0.000 0.295 144 A C -1.217 176.325 177.584 -0.070 0.000 1.067 144 A CA -0.888 51.125 52.037 -0.041 0.000 0.683 144 A CB 1.489 20.345 19.000 -0.240 0.000 1.281 144 A HN 0.340 nan 8.150 nan 0.000 0.407 145 K N 0.517 120.862 120.400 -0.091 0.000 2.345 145 K HA 0.683 5.003 4.320 -0.000 0.000 0.255 145 K C -1.614 174.913 176.600 -0.123 0.000 0.934 145 K CA -0.297 55.939 56.287 -0.084 0.000 0.801 145 K CB 1.872 34.333 32.500 -0.066 0.000 1.137 145 K HN 0.553 nan 8.250 nan 0.000 0.424 146 V N 4.376 124.219 119.914 -0.118 0.000 2.417 146 V HA 0.414 4.533 4.120 -0.000 0.000 0.291 146 V C -0.629 175.365 176.094 -0.167 0.000 1.024 146 V CA -0.742 61.442 62.300 -0.194 0.000 0.861 146 V CB 1.446 33.145 31.823 -0.207 0.000 0.985 146 V HN 0.721 nan 8.190 nan 0.000 0.436 147 Q N 3.544 123.212 119.800 -0.219 0.000 2.357 147 Q HA 0.355 4.695 4.340 -0.000 0.000 0.266 147 Q C -1.627 174.271 176.000 -0.169 0.000 1.021 147 Q CA -0.539 55.193 55.803 -0.119 0.000 0.784 147 Q CB 1.494 30.178 28.738 -0.089 0.000 1.243 147 Q HN 0.760 nan 8.270 nan 0.000 0.465 148 W N 3.508 124.805 121.300 -0.004 0.000 2.316 148 W HA 0.361 5.021 4.660 -0.000 0.000 0.311 148 W C 0.114 176.612 176.519 -0.036 0.000 1.217 148 W CA -0.352 56.993 57.345 0.000 0.000 1.199 148 W CB 0.975 30.452 29.460 0.028 0.000 1.202 148 W HN 0.219 nan 8.180 nan 0.000 0.528 149 K N 2.428 122.947 120.400 0.198 0.000 2.397 149 K HA 0.552 4.872 4.320 -0.000 0.000 0.253 149 K C -1.425 175.139 176.600 -0.060 0.000 0.932 149 K CA -0.961 55.348 56.287 0.036 0.000 0.795 149 K CB 2.414 34.899 32.500 -0.026 0.000 1.159 149 K HN 0.136 nan 8.250 nan 0.000 0.424 150 V N 3.571 123.368 119.914 -0.195 0.000 2.350 150 V HA 0.089 4.209 4.120 -0.000 0.000 0.285 150 V C -0.485 175.345 176.094 -0.439 0.000 1.014 150 V CA -0.684 61.330 62.300 -0.476 0.000 0.831 150 V CB 1.229 32.728 31.823 -0.541 0.000 1.000 150 V HN 0.865 nan 8.190 nan 0.000 0.433 151 D N 4.588 124.759 120.400 -0.383 0.000 2.704 151 D HA -0.262 4.378 4.640 -0.000 0.000 0.232 151 D C 1.147 177.360 176.300 -0.146 0.000 1.183 151 D CA 1.409 55.287 54.000 -0.204 0.000 0.647 151 D CB -0.849 39.891 40.800 -0.101 0.000 1.013 151 D HN 1.003 nan 8.370 nan 0.000 0.415 152 N N -2.267 116.352 118.700 -0.135 0.000 2.815 152 N HA -0.311 4.429 4.740 -0.000 0.000 0.247 152 N C -0.075 175.386 175.510 -0.081 0.000 1.030 152 N CA 0.839 53.835 53.050 -0.090 0.000 0.881 152 N CB -0.518 37.929 38.487 -0.066 0.000 1.134 152 N HN 0.461 nan 8.380 nan 0.000 0.582 153 A N 1.150 123.903 122.820 -0.112 0.000 2.309 153 A HA 0.482 4.802 4.320 -0.000 0.000 0.290 153 A C 0.165 177.710 177.584 -0.065 0.000 1.206 153 A CA -0.374 51.608 52.037 -0.092 0.000 0.850 153 A CB 0.793 19.716 19.000 -0.127 0.000 1.118 153 A HN 0.342 nan 8.150 nan 0.000 0.523 154 L N 2.692 123.897 121.223 -0.030 0.000 2.455 154 L HA 0.203 4.542 4.340 -0.000 0.000 0.272 154 L C -0.071 176.808 176.870 0.014 0.000 1.174 154 L CA 0.719 55.561 54.840 0.004 0.000 0.869 154 L CB 0.511 42.572 42.059 0.004 0.000 1.130 154 L HN 0.659 nan 8.230 nan 0.000 0.474 155 Q N 3.932 123.768 119.800 0.060 0.000 2.290 155 Q HA 0.386 4.726 4.340 -0.000 0.000 0.259 155 Q C -0.861 175.185 176.000 0.078 0.000 0.941 155 Q CA -0.179 55.659 55.803 0.057 0.000 0.912 155 Q CB 1.680 30.460 28.738 0.070 0.000 1.244 155 Q HN 0.706 nan 8.270 nan 0.000 0.441 156 S N 0.184 115.911 115.700 0.044 0.000 2.557 156 S HA 0.619 5.089 4.470 -0.000 0.000 0.291 156 S C 0.578 175.197 174.600 0.031 0.000 1.116 156 S CA 0.448 58.675 58.200 0.045 0.000 0.992 156 S CB 0.930 64.148 63.200 0.031 0.000 1.028 156 S HN 0.875 nan 8.310 nan 0.000 0.484 157 G N 3.941 112.763 108.800 0.036 0.000 2.199 157 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 157 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 157 G C 0.148 175.056 174.900 0.013 0.000 0.982 157 G CA 0.439 45.553 45.100 0.023 0.000 0.632 157 G HN 1.033 nan 8.290 nan 0.000 0.529 158 N N 0.225 118.928 118.700 0.005 0.000 2.338 158 N HA 0.403 5.143 4.740 -0.000 0.000 0.251 158 N C 0.151 175.627 175.510 -0.056 0.000 1.199 158 N CA 0.573 53.608 53.050 -0.025 0.000 0.879 158 N CB 0.290 38.755 38.487 -0.038 0.000 1.159 158 N HN 0.947 nan 8.380 nan 0.000 0.514 159 S N -1.088 114.607 115.700 -0.009 0.000 2.595 159 S HA 0.621 5.091 4.470 -0.000 0.000 0.281 159 S C -0.967 173.670 174.600 0.062 0.000 1.117 159 S CA -0.753 57.450 58.200 0.006 0.000 0.873 159 S CB 2.422 65.681 63.200 0.099 0.000 1.108 159 S HN 0.142 nan 8.310 nan 0.000 0.477 160 Q N 0.545 120.391 119.800 0.077 0.000 2.359 160 Q HA 0.492 4.832 4.340 -0.000 0.000 0.274 160 Q C -1.335 174.733 176.000 0.113 0.000 1.074 160 Q CA -0.698 55.152 55.803 0.078 0.000 0.810 160 Q CB 2.654 31.419 28.738 0.045 0.000 1.342 160 Q HN 0.879 nan 8.270 nan 0.000 0.427 161 E N 0.059 120.320 120.200 0.102 0.000 2.312 161 E HA 0.744 5.094 4.350 -0.000 0.000 0.267 161 E C -1.109 175.540 176.600 0.081 0.000 0.894 161 E CA -0.856 55.611 56.400 0.111 0.000 0.773 161 E CB 2.066 31.837 29.700 0.117 0.000 1.241 161 E HN 0.522 nan 8.360 nan 0.000 0.432 162 S N 0.364 116.116 115.700 0.087 0.000 2.627 162 S HA 0.749 5.218 4.470 -0.000 0.000 0.283 162 S C -0.848 173.806 174.600 0.089 0.000 1.127 162 S CA -0.731 57.512 58.200 0.071 0.000 0.863 162 S CB 1.642 64.876 63.200 0.055 0.000 1.121 162 S HN 0.439 nan 8.310 nan 0.000 0.479 163 V N 1.487 121.446 119.914 0.074 0.000 2.841 163 V HA 0.644 4.764 4.120 -0.000 0.000 0.310 163 V C 0.515 176.661 176.094 0.088 0.000 1.090 163 V CA -0.635 61.717 62.300 0.087 0.000 0.930 163 V CB 1.614 33.457 31.823 0.035 0.000 1.014 163 V HN 1.187 nan 8.190 nan 0.000 0.425 164 T N 0.417 115.037 114.554 0.110 0.000 2.754 164 T HA 0.429 4.778 4.350 -0.000 0.000 0.286 164 T C -0.011 174.788 174.700 0.165 0.000 0.997 164 T CA -0.677 61.487 62.100 0.107 0.000 0.982 164 T CB 0.817 69.733 68.868 0.080 0.000 1.027 164 T HN 0.655 nan 8.240 nan 0.000 0.529 165 E N 0.723 121.003 120.200 0.133 0.000 2.371 165 E HA 0.112 4.462 4.350 -0.000 0.000 0.257 165 E C 0.222 176.821 176.600 -0.001 0.000 1.134 165 E CA -0.404 56.084 56.400 0.147 0.000 0.919 165 E CB 0.489 30.277 29.700 0.147 0.000 1.025 165 E HN 0.606 nan 8.360 nan 0.000 0.438 166 Q N 0.966 120.613 119.800 -0.256 0.000 2.310 166 Q HA -0.103 4.237 4.340 -0.000 0.000 0.315 166 Q C -0.419 175.366 176.000 -0.359 0.000 1.081 166 Q CA 0.701 56.068 55.803 -0.728 0.000 0.981 166 Q CB 0.155 28.006 28.738 -1.479 0.000 1.184 166 Q HN 0.354 nan 8.270 nan 0.000 0.389 167 D N 0.258 120.492 120.400 -0.276 0.000 2.390 167 D HA -0.011 4.628 4.640 -0.000 0.000 0.249 167 D C 0.907 177.295 176.300 0.147 0.000 1.144 167 D CA 0.278 54.253 54.000 -0.042 0.000 0.880 167 D CB 0.835 41.594 40.800 -0.068 0.000 1.182 167 D HN 0.509 nan 8.370 nan 0.000 0.451 168 S N 3.243 119.062 115.700 0.198 0.000 2.420 168 S HA -0.245 4.224 4.470 -0.000 0.000 0.237 168 S C 1.452 176.127 174.600 0.126 0.000 1.023 168 S CA 1.027 59.346 58.200 0.197 0.000 0.991 168 S CB -0.069 63.185 63.200 0.091 0.000 0.792 168 S HN 0.522 nan 8.310 nan 0.000 0.488 169 K N 0.828 121.275 120.400 0.077 0.000 2.214 169 K HA 0.075 4.395 4.320 -0.000 0.000 0.201 169 K C 1.013 177.630 176.600 0.028 0.000 1.049 169 K CA 1.027 57.340 56.287 0.044 0.000 0.978 169 K CB 0.170 32.686 32.500 0.026 0.000 0.842 169 K HN 0.576 nan 8.250 nan 0.000 0.474 170 D N -1.680 118.721 120.400 0.002 0.000 2.503 170 D HA 0.105 4.744 4.640 -0.000 0.000 0.218 170 D C -0.135 176.098 176.300 -0.111 0.000 1.183 170 D CA -0.055 53.923 54.000 -0.036 0.000 0.827 170 D CB 0.686 41.468 40.800 -0.029 0.000 1.034 170 D HN -0.113 nan 8.370 nan 0.000 0.510 171 S N -0.876 114.740 115.700 -0.140 0.000 3.127 171 S HA -0.198 4.272 4.470 -0.000 0.000 0.281 171 S C 0.672 174.955 174.600 -0.528 0.000 1.293 171 S CA 1.200 59.174 58.200 -0.376 0.000 1.156 171 S CB -2.518 60.477 63.200 -0.341 0.000 1.389 171 S HN 0.847 nan 8.310 nan 0.000 0.672 172 T N -0.609 113.730 114.554 -0.359 0.000 2.849 172 T HA 0.622 4.972 4.350 -0.000 0.000 0.284 172 T C -0.041 174.330 174.700 -0.548 0.000 1.004 172 T CA -0.471 61.422 62.100 -0.346 0.000 1.021 172 T CB 0.535 69.309 68.868 -0.156 0.000 1.013 172 T HN 0.170 nan 8.240 nan 0.000 0.527 173 Y N -0.134 119.944 120.300 -0.369 0.000 2.376 173 Y HA 0.577 5.127 4.550 -0.000 0.000 0.325 173 Y C 0.862 176.373 175.900 -0.648 0.000 1.199 173 Y CA -0.807 56.964 58.100 -0.548 0.000 1.206 173 Y CB 1.640 39.644 38.460 -0.760 0.000 1.229 173 Y HN 0.720 nan 8.280 nan 0.000 0.480 174 S N 2.265 117.904 115.700 -0.102 0.000 2.600 174 S HA 0.753 5.223 4.470 -0.000 0.000 0.300 174 S C -1.501 173.246 174.600 0.246 0.000 1.087 174 S CA -0.859 57.411 58.200 0.117 0.000 0.965 174 S CB 1.798 65.075 63.200 0.128 0.000 1.089 174 S HN 0.582 nan 8.310 nan 0.000 0.496 175 L N 1.226 122.680 121.223 0.385 0.000 2.464 175 L HA 0.687 5.027 4.340 -0.000 0.000 0.266 175 L C -0.938 176.067 176.870 0.225 0.000 0.965 175 L CA -0.123 54.900 54.840 0.305 0.000 0.833 175 L CB 2.079 44.368 42.059 0.383 0.000 1.296 175 L HN 0.652 nan 8.230 nan 0.000 0.405 176 S N 2.226 118.032 115.700 0.177 0.000 2.454 176 S HA 0.663 5.133 4.470 -0.000 0.000 0.306 176 S C -0.931 173.780 174.600 0.186 0.000 1.100 176 S CA -0.364 57.941 58.200 0.175 0.000 1.087 176 S CB 1.464 64.741 63.200 0.128 0.000 1.019 176 S HN 0.638 nan 8.310 nan 0.000 0.480 177 S N 3.283 119.135 115.700 0.253 0.000 2.605 177 S HA 0.612 5.082 4.470 -0.000 0.000 0.308 177 S C -0.926 173.948 174.600 0.457 0.000 1.113 177 S CA -0.481 57.922 58.200 0.339 0.000 1.049 177 S CB 1.029 64.451 63.200 0.370 0.000 1.001 177 S HN 0.686 nan 8.310 nan 0.000 0.480 178 T N 5.372 120.088 114.554 0.270 0.000 2.758 178 T HA 0.426 4.776 4.350 -0.000 0.000 0.285 178 T C -0.588 174.049 174.700 -0.106 0.000 0.981 178 T CA -0.391 61.774 62.100 0.108 0.000 0.965 178 T CB 0.891 69.783 68.868 0.040 0.000 0.927 178 T HN 0.564 nan 8.240 nan 0.000 0.448 179 L N 4.243 125.181 121.223 -0.474 0.000 2.275 179 L HA 0.527 4.867 4.340 -0.000 0.000 0.288 179 L C -0.102 176.555 176.870 -0.356 0.000 1.046 179 L CA 0.213 54.642 54.840 -0.685 0.000 0.805 179 L CB 0.909 42.097 42.059 -1.452 0.000 1.193 179 L HN 0.569 nan 8.230 nan 0.000 0.426 180 T N 6.056 120.479 114.554 -0.219 0.000 2.794 180 T HA 0.691 5.041 4.350 -0.000 0.000 0.280 180 T C -0.771 173.877 174.700 -0.086 0.000 0.987 180 T CA -0.363 61.658 62.100 -0.131 0.000 0.993 180 T CB 1.174 69.991 68.868 -0.084 0.000 0.939 180 T HN 0.299 nan 8.240 nan 0.000 0.449 181 L N 2.565 123.759 121.223 -0.049 0.000 2.393 181 L HA 0.560 4.899 4.340 -0.000 0.000 0.260 181 L C 0.459 177.349 176.870 0.034 0.000 1.002 181 L CA -0.704 54.154 54.840 0.029 0.000 0.818 181 L CB 2.187 44.323 42.059 0.128 0.000 1.369 181 L HN 0.821 nan 8.230 nan 0.000 0.412 182 S N 0.953 116.689 115.700 0.060 0.000 2.572 182 S HA 0.127 4.596 4.470 -0.000 0.000 0.279 182 S C 1.167 175.828 174.600 0.101 0.000 1.341 182 S CA -0.095 58.140 58.200 0.058 0.000 1.043 182 S CB 0.572 63.807 63.200 0.058 0.000 0.887 182 S HN 0.693 nan 8.310 nan 0.000 0.516 183 K N 1.954 122.402 120.400 0.080 0.000 2.052 183 K HA -0.260 4.060 4.320 -0.000 0.000 0.215 183 K C 2.271 178.967 176.600 0.160 0.000 1.053 183 K CA 1.765 58.127 56.287 0.125 0.000 0.934 183 K CB -0.965 31.581 32.500 0.077 0.000 0.717 183 K HN 0.834 nan 8.250 nan 0.000 0.450 184 A N 1.397 124.279 122.820 0.103 0.000 1.908 184 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 184 A C 1.761 179.403 177.584 0.097 0.000 1.181 184 A CA 2.186 54.271 52.037 0.079 0.000 0.627 184 A CB -0.685 18.345 19.000 0.049 0.000 0.818 184 A HN 0.438 nan 8.150 nan 0.000 0.445 185 D N -1.834 118.650 120.400 0.139 0.000 2.117 185 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 185 D C 1.695 178.194 176.300 0.331 0.000 0.987 185 D CA 1.582 55.707 54.000 0.209 0.000 0.829 185 D CB -0.471 40.451 40.800 0.203 0.000 0.961 185 D HN 0.599 nan 8.370 nan 0.000 0.460 186 Y N 1.549 121.969 120.300 0.200 0.000 2.145 186 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 186 Y C 2.165 178.220 175.900 0.259 0.000 1.145 186 Y CA 1.722 59.978 58.100 0.259 0.000 1.148 186 Y CB -0.180 38.333 38.460 0.088 0.000 0.981 186 Y HN -0.115 nan 8.280 nan 0.000 0.507 187 E N 0.150 120.386 120.200 0.060 0.000 2.268 187 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 187 E C 1.905 178.452 176.600 -0.089 0.000 0.995 187 E CA 0.980 57.349 56.400 -0.051 0.000 0.836 187 E CB -0.106 29.619 29.700 0.040 0.000 0.763 187 E HN 0.434 nan 8.360 nan 0.000 0.491 188 K N -0.806 119.526 120.400 -0.113 0.000 2.418 188 K HA -0.003 4.317 4.320 -0.000 0.000 0.195 188 K C -0.364 175.924 176.600 -0.519 0.000 1.035 188 K CA 0.502 56.605 56.287 -0.308 0.000 1.003 188 K CB 0.145 32.421 32.500 -0.373 0.000 0.793 188 K HN 0.156 nan 8.250 nan 0.000 0.494 189 H N -1.866 117.175 119.070 -0.047 0.000 2.812 189 H HA 0.334 4.890 4.556 -0.000 0.000 0.355 189 H C -0.003 175.278 175.328 -0.078 0.000 1.207 189 H CA -1.075 54.911 56.048 -0.103 0.000 1.217 189 H CB 1.888 31.520 29.762 -0.216 0.000 1.874 189 H HN -0.231 nan 8.280 nan 0.000 0.581 190 K N -0.114 120.290 120.400 0.007 0.000 2.324 190 K HA 0.231 4.551 4.320 -0.000 0.000 0.222 190 K C -0.405 176.179 176.600 -0.027 0.000 1.107 190 K CA 0.165 56.459 56.287 0.010 0.000 0.873 190 K CB 0.515 33.009 32.500 -0.010 0.000 1.270 190 K HN 0.236 nan 8.250 nan 0.000 0.456 191 V N 2.721 122.523 119.914 -0.187 0.000 2.406 191 V HA 0.254 4.374 4.120 -0.000 0.000 0.272 191 V C -1.059 174.751 176.094 -0.473 0.000 1.043 191 V CA -0.515 61.654 62.300 -0.219 0.000 0.915 191 V CB 0.240 31.971 31.823 -0.152 0.000 0.988 191 V HN 0.170 nan 8.190 nan 0.000 0.466 192 Y N 3.144 123.172 120.300 -0.453 0.000 2.334 192 Y HA 0.713 5.262 4.550 -0.000 0.000 0.336 192 Y C 0.356 176.091 175.900 -0.276 0.000 0.960 192 Y CA -0.450 57.395 58.100 -0.425 0.000 1.164 192 Y CB 1.882 39.861 38.460 -0.801 0.000 1.155 192 Y HN 0.713 nan 8.280 nan 0.000 0.478 193 A N 2.302 125.153 122.820 0.052 0.000 2.371 193 A HA 0.652 4.972 4.320 -0.000 0.000 0.311 193 A C -1.431 176.149 177.584 -0.007 0.000 1.068 193 A CA -0.697 51.350 52.037 0.017 0.000 0.744 193 A CB 1.035 20.007 19.000 -0.046 0.000 1.239 193 A HN 0.834 nan 8.150 nan 0.000 0.435 194 c N 2.585 121.067 118.600 -0.197 0.000 2.301 194 c HA 0.682 5.251 4.570 -0.000 0.000 0.323 194 c C -0.171 173.724 174.090 -0.325 0.000 1.265 194 c CA -0.365 55.641 56.329 -0.538 0.000 1.503 194 c CB -0.283 41.778 42.510 -0.749 0.000 2.195 194 c HN 0.916 nan 8.230 nan 0.000 0.477 195 E N 4.374 124.403 120.200 -0.285 0.000 2.179 195 E HA 0.670 5.019 4.350 -0.000 0.000 0.275 195 E C -1.441 175.033 176.600 -0.211 0.000 0.945 195 E CA -0.379 55.903 56.400 -0.197 0.000 0.792 195 E CB 1.724 31.343 29.700 -0.136 0.000 1.125 195 E HN 0.606 nan 8.360 nan 0.000 0.397 196 V N 3.289 123.097 119.914 -0.177 0.000 2.588 196 V HA 0.367 4.486 4.120 -0.000 0.000 0.304 196 V C -0.146 175.874 176.094 -0.124 0.000 1.042 196 V CA -0.672 61.522 62.300 -0.176 0.000 0.877 196 V CB 1.852 33.552 31.823 -0.205 0.000 0.996 196 V HN 0.848 nan 8.190 nan 0.000 0.425 197 T N 1.532 116.023 114.554 -0.105 0.000 2.824 197 T HA 0.793 5.143 4.350 -0.000 0.000 0.282 197 T C -1.001 173.686 174.700 -0.022 0.000 0.993 197 T CA -0.534 61.529 62.100 -0.062 0.000 0.967 197 T CB 1.446 70.278 68.868 -0.061 0.000 0.960 197 T HN 0.931 nan 8.240 nan 0.000 0.441 198 H N 1.021 120.021 119.070 -0.116 0.000 3.064 198 H HA 0.354 4.909 4.556 -0.000 0.000 0.352 198 H C 0.661 175.962 175.328 -0.045 0.000 1.260 198 H CA -0.559 55.428 56.048 -0.101 0.000 1.160 198 H CB 2.140 31.806 29.762 -0.160 0.000 1.879 198 H HN 0.653 nan 8.280 nan 0.000 0.544 199 Q N 2.110 121.592 119.800 -0.530 0.000 2.364 199 Q HA -0.055 4.284 4.340 -0.000 0.000 0.209 199 Q C 1.348 177.322 176.000 -0.043 0.000 0.977 199 Q CA 1.521 57.166 55.803 -0.263 0.000 0.885 199 Q CB -0.098 28.448 28.738 -0.320 0.000 0.941 199 Q HN 0.878 nan 8.270 nan 0.000 0.464 200 G N -0.118 108.798 108.800 0.193 0.000 2.650 200 G HA2 0.075 4.035 3.960 -0.000 0.000 0.214 200 G HA3 0.075 4.035 3.960 -0.000 0.000 0.214 200 G C 0.341 175.327 174.900 0.145 0.000 1.136 200 G CA -0.086 45.168 45.100 0.257 0.000 0.789 200 G HN 0.142 nan 8.290 nan 0.000 0.536 201 L N 1.043 122.334 121.223 0.112 0.000 2.317 201 L HA 0.286 4.625 4.340 -0.000 0.000 0.281 201 L C 1.553 178.433 176.870 0.016 0.000 1.024 201 L CA -0.639 54.229 54.840 0.045 0.000 0.810 201 L CB 2.087 44.161 42.059 0.025 0.000 1.240 201 L HN 0.103 nan 8.230 nan 0.000 0.427 202 S N 0.222 115.926 115.700 0.006 0.000 2.387 202 S HA -0.019 4.451 4.470 -0.000 0.000 0.226 202 S C 0.696 175.289 174.600 -0.012 0.000 1.026 202 S CA 0.441 58.639 58.200 -0.003 0.000 0.972 202 S CB -0.187 63.012 63.200 -0.002 0.000 0.814 202 S HN 0.705 nan 8.310 nan 0.000 0.477 203 S N 0.820 116.510 115.700 -0.016 0.000 2.569 203 S HA 0.673 5.143 4.470 -0.000 0.000 0.280 203 S C -3.421 171.160 174.600 -0.033 0.000 1.111 203 S CA -1.847 56.338 58.200 -0.025 0.000 0.887 203 S CB 1.015 64.200 63.200 -0.025 0.000 1.095 203 S HN -0.039 nan 8.310 nan 0.000 0.476 204 P HA 0.139 nan 4.420 nan 0.000 0.263 204 P C -0.976 176.286 177.300 -0.064 0.000 1.175 204 P CA -0.098 62.968 63.100 -0.056 0.000 0.761 204 P CB 0.244 31.908 31.700 -0.059 0.000 0.794 205 V N 4.210 124.076 119.914 -0.081 0.000 2.435 205 V HA 0.345 4.465 4.120 -0.000 0.000 0.290 205 V C 0.316 176.345 176.094 -0.110 0.000 1.030 205 V CA -0.089 62.157 62.300 -0.091 0.000 0.881 205 V CB 1.832 33.595 31.823 -0.099 0.000 0.983 205 V HN 0.514 nan 8.190 nan 0.000 0.445 206 T N 5.336 119.831 114.554 -0.098 0.000 2.807 206 T HA 0.500 4.850 4.350 -0.000 0.000 0.279 206 T C -0.514 174.130 174.700 -0.093 0.000 0.993 206 T CA -0.853 61.186 62.100 -0.102 0.000 0.970 206 T CB 1.247 70.067 68.868 -0.081 0.000 0.950 206 T HN 0.395 nan 8.240 nan 0.000 0.441 207 K N 2.542 122.884 120.400 -0.098 0.000 2.244 207 K HA 0.693 5.013 4.320 -0.000 0.000 0.260 207 K C -0.265 176.336 176.600 0.002 0.000 0.951 207 K CA -0.633 55.620 56.287 -0.057 0.000 0.826 207 K CB 2.004 34.456 32.500 -0.080 0.000 1.108 207 K HN 0.816 nan 8.250 nan 0.000 0.433 208 S N 1.569 117.297 115.700 0.047 0.000 2.627 208 S HA 0.854 5.324 4.470 -0.000 0.000 0.283 208 S C -0.658 174.058 174.600 0.194 0.000 1.127 208 S CA -0.859 57.378 58.200 0.062 0.000 0.863 208 S CB 1.274 64.468 63.200 -0.010 0.000 1.121 208 S HN 0.491 nan 8.310 nan 0.000 0.479 209 F N -1.043 118.994 119.950 0.146 0.000 2.662 209 F HA 0.734 5.260 4.527 -0.000 0.000 0.312 209 F C -1.319 174.590 175.800 0.182 0.000 1.113 209 F CA -1.120 56.960 58.000 0.134 0.000 0.951 209 F CB 1.043 40.120 39.000 0.128 0.000 1.344 209 F HN 0.464 nan 8.300 nan 0.000 0.462 210 N N 1.617 120.517 118.700 0.332 0.000 2.408 210 N HA 0.269 5.009 4.740 -0.000 0.000 0.280 210 N C -1.024 174.727 175.510 0.401 0.000 1.002 210 N CA -0.689 52.504 53.050 0.238 0.000 0.907 210 N CB 2.161 40.732 38.487 0.140 0.000 1.161 210 N HN 0.711 nan 8.380 nan 0.000 0.488 211 R N 0.953 121.669 120.500 0.359 0.000 2.502 211 R HA 0.182 4.522 4.340 -0.000 0.000 0.292 211 R C 0.873 177.279 176.300 0.177 0.000 0.998 211 R CA 1.372 57.653 56.100 0.302 0.000 1.056 211 R CB -0.197 30.128 30.300 0.041 0.000 0.939 211 R HN 0.860 nan 8.270 nan 0.000 0.411 212 G N 3.002 111.901 108.800 0.164 0.000 2.284 212 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 212 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 212 G C 0.075 175.031 174.900 0.093 0.000 1.009 212 G CA 0.077 45.239 45.100 0.104 0.000 0.625 212 G HN 0.593 nan 8.290 nan 0.000 0.501 213 E N 0.000 120.271 120.200 0.118 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.456 56.400 0.094 0.000 0.976 213 E CB 0.000 29.770 29.700 0.116 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440