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 3bbb_1_C DATA FIRST_RESID 5 DATA SEQUENCE ERTFIAIKPD GVQRGLVGEI IKRFEQKGFR LVAMKFLRAS EEHLKQHYID DATA SEQUENCE LKDRPFFPGL VKYMNSGPVV AMVWEGLNVV KTGRVMLGET NPADSKPGTI DATA SEQUENCE RGDFCIQVGR NIIHGSDSVK SAEKEISLWF KPEELVDYKS CAHDWVYE 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.613 176.600 0.021 0.000 1.382 5 E CA 0.000 56.412 56.400 0.020 0.000 0.976 5 E CB 0.000 29.717 29.700 0.028 0.000 0.812 6 R N 0.822 121.334 120.500 0.020 0.000 2.750 6 R HA 0.637 4.977 4.340 0.000 0.000 0.281 6 R C -1.098 175.227 176.300 0.042 0.000 0.972 6 R CA -0.812 55.303 56.100 0.026 0.000 0.912 6 R CB 2.410 32.721 30.300 0.019 0.000 1.187 6 R HN 0.406 nan 8.270 nan 0.000 0.464 7 T N 1.132 115.718 114.554 0.053 0.000 2.906 7 T HA 0.482 4.832 4.350 0.000 0.000 0.295 7 T C -1.679 173.116 174.700 0.158 0.000 1.061 7 T CA -0.561 61.590 62.100 0.085 0.000 1.000 7 T CB 0.885 69.765 68.868 0.019 0.000 1.103 7 T HN 0.349 nan 8.240 nan 0.000 0.486 8 F N 5.469 125.440 119.950 0.034 0.000 2.410 8 F HA 0.669 5.197 4.527 0.001 0.000 0.349 8 F C -0.889 174.910 175.800 -0.001 0.000 1.117 8 F CA -1.292 56.735 58.000 0.045 0.000 1.104 8 F CB 0.455 39.510 39.000 0.093 0.000 1.122 8 F HN 0.303 nan 8.300 nan 0.000 0.483 9 I N 5.955 126.157 120.570 -0.615 0.000 2.436 9 I HA 0.526 4.696 4.170 0.000 0.000 0.289 9 I C -0.466 175.143 176.117 -0.848 0.000 1.010 9 I CA -0.800 60.141 61.300 -0.599 0.000 1.098 9 I CB 1.135 38.872 38.000 -0.438 0.000 1.266 9 I HN 0.721 nan 8.210 nan 0.000 0.434 10 A N 7.540 129.975 122.820 -0.640 0.000 2.330 10 A HA 0.758 5.078 4.320 0.000 0.000 0.313 10 A C -0.508 176.953 177.584 -0.205 0.000 1.124 10 A CA -0.531 51.191 52.037 -0.525 0.000 0.774 10 A CB 0.936 19.568 19.000 -0.613 0.000 1.198 10 A HN 0.646 nan 8.150 nan 0.000 0.465 11 I N 3.035 123.525 120.570 -0.134 0.000 2.337 11 I HA 0.149 4.319 4.170 0.000 0.000 0.291 11 I C 0.517 176.622 176.117 -0.021 0.000 1.046 11 I CA -0.107 61.174 61.300 -0.032 0.000 1.324 11 I CB 1.008 39.013 38.000 0.009 0.000 1.409 11 I HN 0.657 nan 8.210 nan 0.000 0.494 12 K N 7.236 127.640 120.400 0.005 0.000 2.120 12 K HA 0.222 4.542 4.320 0.000 0.000 0.245 12 K C -1.596 175.002 176.600 -0.004 0.000 1.024 12 K CA -1.310 54.962 56.287 -0.026 0.000 0.906 12 K CB 0.332 32.843 32.500 0.019 0.000 1.051 12 K HN 0.209 nan 8.250 nan 0.000 0.491 13 P HA -0.227 nan 4.420 nan 0.000 0.216 13 P C 0.452 177.809 177.300 0.095 0.000 1.150 13 P CA 1.427 64.531 63.100 0.006 0.000 0.843 13 P CB 0.078 31.753 31.700 -0.042 0.000 0.787 14 D N -1.147 119.356 120.400 0.171 0.000 2.178 14 D HA -0.085 4.555 4.640 0.000 0.000 0.202 14 D C 2.191 178.551 176.300 0.100 0.000 0.974 14 D CA 1.540 55.636 54.000 0.161 0.000 0.841 14 D CB -1.512 39.414 40.800 0.209 0.000 0.953 14 D HN 0.145 nan 8.370 nan 0.000 0.478 15 G N 1.062 109.916 108.800 0.090 0.000 2.418 15 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 15 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 15 G C 1.898 176.819 174.900 0.034 0.000 1.158 15 G CA 1.147 46.275 45.100 0.046 0.000 0.771 15 G HN 0.291 nan 8.290 nan 0.000 0.545 16 V N 0.394 120.349 119.914 0.069 0.000 2.295 16 V HA -0.184 3.936 4.120 0.000 0.000 0.246 16 V C 2.958 179.095 176.094 0.072 0.000 1.049 16 V CA 1.804 64.162 62.300 0.095 0.000 1.024 16 V CB -0.445 31.486 31.823 0.180 0.000 0.648 16 V HN 0.288 nan 8.190 nan 0.000 0.447 17 Q N 0.053 119.897 119.800 0.073 0.000 2.170 17 Q HA -0.146 4.195 4.340 0.000 0.000 0.203 17 Q C 2.218 178.240 176.000 0.037 0.000 0.976 17 Q CA 1.404 57.243 55.803 0.060 0.000 0.858 17 Q CB -0.231 28.547 28.738 0.068 0.000 0.907 17 Q HN 0.594 nan 8.270 nan 0.000 0.433 18 R N -0.810 119.705 120.500 0.025 0.000 2.334 18 R HA 0.136 4.477 4.340 0.000 0.000 0.220 18 R C 0.708 176.988 176.300 -0.034 0.000 0.917 18 R CA 0.478 56.580 56.100 0.002 0.000 1.073 18 R CB 0.375 30.678 30.300 0.006 0.000 1.056 18 R HN 0.290 nan 8.270 nan 0.000 0.506 19 G N 1.259 110.041 108.800 -0.031 0.000 2.212 19 G HA2 -0.240 3.720 3.960 0.000 0.000 0.255 19 G HA3 -0.240 3.720 3.960 0.000 0.000 0.255 19 G C 0.286 175.121 174.900 -0.107 0.000 1.062 19 G CA -0.201 44.868 45.100 -0.052 0.000 0.815 19 G HN 0.322 nan 8.290 nan 0.000 0.497 20 L N -0.342 120.803 121.223 -0.130 0.000 2.728 20 L HA 0.191 4.531 4.340 0.000 0.000 0.238 20 L C 2.418 179.213 176.870 -0.126 0.000 1.143 20 L CA -0.193 54.513 54.840 -0.224 0.000 0.937 20 L CB 0.459 42.327 42.059 -0.319 0.000 1.225 20 L HN 0.199 nan 8.230 nan 0.000 0.507 21 V N 0.502 120.379 119.914 -0.062 0.000 2.261 21 V HA -0.200 3.921 4.120 0.000 0.000 0.246 21 V C 2.584 178.677 176.094 -0.002 0.000 1.047 21 V CA 2.331 64.620 62.300 -0.018 0.000 1.015 21 V CB -0.980 30.829 31.823 -0.023 0.000 0.642 21 V HN 0.586 nan 8.190 nan 0.000 0.446 22 G N -0.631 108.158 108.800 -0.018 0.000 2.421 22 G HA2 -0.305 3.655 3.960 0.000 0.000 0.216 22 G HA3 -0.305 3.655 3.960 0.000 0.000 0.216 22 G C 1.487 176.402 174.900 0.025 0.000 1.171 22 G CA 1.061 46.167 45.100 0.009 0.000 0.775 22 G HN 0.513 nan 8.290 nan 0.000 0.543 23 E N 0.416 120.604 120.200 -0.020 0.000 2.070 23 E HA -0.116 4.234 4.350 0.000 0.000 0.197 23 E C 2.438 179.077 176.600 0.066 0.000 1.004 23 E CA 1.032 57.432 56.400 0.001 0.000 0.805 23 E CB -0.303 29.314 29.700 -0.137 0.000 0.744 23 E HN 0.540 nan 8.360 nan 0.000 0.451 24 I N -0.147 120.456 120.570 0.054 0.000 2.202 24 I HA -0.229 3.941 4.170 0.000 0.000 0.242 24 I C 2.211 178.453 176.117 0.208 0.000 1.091 24 I CA 0.846 62.230 61.300 0.139 0.000 1.368 24 I CB -0.201 37.864 38.000 0.107 0.000 1.058 24 I HN 0.151 nan 8.210 nan 0.000 0.410 25 I N 0.721 121.402 120.570 0.184 0.000 2.163 25 I HA -0.339 3.831 4.170 0.000 0.000 0.243 25 I C 2.618 178.874 176.117 0.233 0.000 1.085 25 I CA 1.450 62.917 61.300 0.279 0.000 1.347 25 I CB -0.421 37.747 38.000 0.280 0.000 1.044 25 I HN 0.197 nan 8.210 nan 0.000 0.408 26 K N 1.216 121.709 120.400 0.154 0.000 2.113 26 K HA -0.216 4.105 4.320 0.000 0.000 0.208 26 K C 2.272 178.906 176.600 0.057 0.000 1.047 26 K CA 1.455 57.807 56.287 0.108 0.000 0.928 26 K CB -0.017 32.529 32.500 0.077 0.000 0.716 26 K HN 0.247 nan 8.250 nan 0.000 0.446 27 R N -0.692 119.833 120.500 0.042 0.000 2.081 27 R HA -0.119 4.221 4.340 0.000 0.000 0.235 27 R C 2.246 178.402 176.300 -0.239 0.000 1.131 27 R CA 1.791 57.841 56.100 -0.085 0.000 0.960 27 R CB -0.336 29.907 30.300 -0.096 0.000 0.856 27 R HN 0.195 nan 8.270 nan 0.000 0.436 28 F N 0.991 120.768 119.950 -0.288 0.000 2.163 28 F HA -0.082 4.445 4.527 0.000 0.000 0.297 28 F C 2.310 177.933 175.800 -0.294 0.000 1.094 28 F CA 1.196 58.874 58.000 -0.536 0.000 1.290 28 F CB -0.072 37.982 39.000 -1.576 0.000 1.017 28 F HN 0.023 nan 8.300 nan 0.000 0.483 29 E N 0.101 120.342 120.200 0.068 0.000 2.051 29 E HA -0.276 4.074 4.350 0.000 0.000 0.192 29 E C 2.194 178.838 176.600 0.073 0.000 0.991 29 E CA 1.451 57.986 56.400 0.226 0.000 0.799 29 E CB -0.379 29.479 29.700 0.263 0.000 0.748 29 E HN 0.578 nan 8.360 nan 0.000 0.449 30 Q N 1.068 120.866 119.800 -0.004 0.000 2.297 30 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 30 Q C 1.860 177.784 176.000 -0.126 0.000 0.962 30 Q CA 1.184 56.958 55.803 -0.048 0.000 0.879 30 Q CB -0.056 28.655 28.738 -0.045 0.000 0.947 30 Q HN -0.076 nan 8.270 nan 0.000 0.462 31 K N 0.702 120.979 120.400 -0.205 0.000 2.217 31 K HA -0.008 4.312 4.320 0.000 0.000 0.202 31 K C 1.065 177.398 176.600 -0.445 0.000 1.051 31 K CA 1.510 57.583 56.287 -0.358 0.000 0.952 31 K CB -0.232 31.976 32.500 -0.487 0.000 0.736 31 K HN 0.486 nan 8.250 nan 0.000 0.453 32 G N -1.397 107.225 108.800 -0.298 0.000 2.168 32 G HA2 -0.179 3.782 3.960 0.000 0.000 0.197 32 G HA3 -0.179 3.782 3.960 0.000 0.000 0.197 32 G C -0.205 174.625 174.900 -0.116 0.000 0.997 32 G CA -0.159 44.803 45.100 -0.230 0.000 0.658 32 G HN 0.115 nan 8.290 nan 0.000 0.513 33 F N 0.918 120.962 119.950 0.157 0.000 2.410 33 F HA 0.635 5.162 4.527 0.000 0.000 0.334 33 F C 1.131 177.227 175.800 0.495 0.000 1.134 33 F CA -0.858 57.337 58.000 0.324 0.000 1.227 33 F CB 0.774 39.980 39.000 0.343 0.000 1.194 33 F HN 0.087 nan 8.300 nan 0.000 0.571 34 R N 2.556 123.442 120.500 0.642 0.000 2.294 34 R HA 0.461 4.801 4.340 0.000 0.000 0.319 34 R C -1.173 175.227 176.300 0.166 0.000 0.984 34 R CA -1.003 55.307 56.100 0.350 0.000 0.861 34 R CB 0.765 31.104 30.300 0.065 0.000 1.104 34 R HN 0.623 nan 8.270 nan 0.000 0.451 35 L N 5.750 126.888 121.223 -0.141 0.000 2.418 35 L HA 0.089 4.429 4.340 0.000 0.000 0.274 35 L C 0.096 176.786 176.870 -0.299 0.000 1.135 35 L CA 0.535 54.919 54.840 -0.762 0.000 0.870 35 L CB 1.546 43.110 42.059 -0.825 0.000 1.154 35 L HN 0.638 nan 8.230 nan 0.000 0.462 36 V N 4.587 124.269 119.914 -0.387 0.000 2.922 36 V HA 0.515 4.635 4.120 0.000 0.000 0.242 36 V C 0.648 176.583 176.094 -0.265 0.000 1.094 36 V CA 0.759 62.924 62.300 -0.225 0.000 1.106 36 V CB -0.009 31.683 31.823 -0.218 0.000 0.799 36 V HN 0.901 nan 8.190 nan 0.000 0.474 37 A N 0.111 122.671 122.820 -0.433 0.000 2.604 37 A HA 0.871 5.191 4.320 0.000 0.000 0.295 37 A C -1.152 176.217 177.584 -0.357 0.000 1.067 37 A CA -0.357 51.382 52.037 -0.497 0.000 0.683 37 A CB 2.158 20.482 19.000 -1.126 0.000 1.281 37 A HN 0.170 nan 8.150 nan 0.000 0.407 38 M N 1.800 121.387 119.600 -0.022 0.000 2.373 38 M HA 0.552 5.032 4.480 0.000 0.000 0.290 38 M C -1.925 174.552 176.300 0.294 0.000 1.143 38 M CA -0.272 55.119 55.300 0.151 0.000 0.949 38 M CB 1.896 34.488 32.600 -0.013 0.000 1.756 38 M HN 0.920 nan 8.290 nan 0.000 0.494 39 K N 2.373 122.969 120.400 0.327 0.000 2.556 39 K HA 0.676 4.996 4.320 0.000 0.000 0.274 39 K C -2.196 174.555 176.600 0.251 0.000 0.966 39 K CA -0.860 55.570 56.287 0.238 0.000 0.865 39 K CB 2.212 34.818 32.500 0.177 0.000 1.444 39 K HN 0.468 nan 8.250 nan 0.000 0.433 40 F N 3.258 123.233 119.950 0.041 0.000 2.507 40 F HA 0.690 5.217 4.527 0.000 0.000 0.325 40 F C -1.448 174.362 175.800 0.016 0.000 1.116 40 F CA -0.766 57.250 58.000 0.026 0.000 0.930 40 F CB 1.358 40.369 39.000 0.019 0.000 1.146 40 F HN 0.678 nan 8.300 nan 0.000 0.447 41 L N 3.493 124.499 121.223 -0.362 0.000 2.710 41 L HA 0.582 4.922 4.340 0.000 0.000 0.260 41 L C -1.683 174.983 176.870 -0.340 0.000 0.993 41 L CA -1.184 53.475 54.840 -0.302 0.000 0.877 41 L CB 2.009 43.982 42.059 -0.143 0.000 1.461 41 L HN 0.661 nan 8.230 nan 0.000 0.413 42 R N 2.168 122.511 120.500 -0.262 0.000 2.235 42 R HA 0.680 5.021 4.340 0.000 0.000 0.338 42 R C -0.171 176.049 176.300 -0.134 0.000 1.087 42 R CA 0.019 56.011 56.100 -0.180 0.000 0.948 42 R CB 1.063 31.274 30.300 -0.148 0.000 1.099 42 R HN 0.907 nan 8.270 nan 0.000 0.483 43 A N 3.485 126.253 122.820 -0.086 0.000 2.520 43 A HA 0.114 4.434 4.320 0.000 0.000 0.245 43 A C 0.443 177.974 177.584 -0.087 0.000 1.072 43 A CA -0.001 51.966 52.037 -0.116 0.000 0.761 43 A CB 0.282 19.299 19.000 0.028 0.000 1.004 43 A HN 0.897 nan 8.150 nan 0.000 0.499 44 S N 1.906 117.539 115.700 -0.112 0.000 2.584 44 S HA 0.104 4.575 4.470 0.000 0.000 0.270 44 S C 0.683 175.270 174.600 -0.022 0.000 1.346 44 S CA 0.373 58.536 58.200 -0.062 0.000 1.018 44 S CB 0.529 63.687 63.200 -0.070 0.000 0.899 44 S HN 0.711 nan 8.310 nan 0.000 0.542 45 E N 0.698 120.886 120.200 -0.019 0.000 2.110 45 E HA -0.144 4.206 4.350 0.000 0.000 0.193 45 E C 1.854 178.457 176.600 0.004 0.000 0.988 45 E CA 1.245 57.639 56.400 -0.011 0.000 0.804 45 E CB -0.053 29.637 29.700 -0.015 0.000 0.745 45 E HN 0.642 nan 8.360 nan 0.000 0.458 46 E N 0.116 120.317 120.200 0.003 0.000 2.106 46 E HA -0.193 4.157 4.350 0.000 0.000 0.192 46 E C 1.920 178.512 176.600 -0.013 0.000 0.984 46 E CA 1.081 57.485 56.400 0.007 0.000 0.806 46 E CB -0.304 29.394 29.700 -0.003 0.000 0.750 46 E HN 0.388 nan 8.360 nan 0.000 0.458 47 H N 0.530 119.509 119.070 -0.152 0.000 2.357 47 H HA 0.023 4.579 4.556 0.000 0.000 0.301 47 H C 2.130 177.316 175.328 -0.237 0.000 1.082 47 H CA 1.383 57.268 56.048 -0.272 0.000 1.342 47 H CB -0.182 29.333 29.762 -0.412 0.000 1.389 47 H HN 0.024 nan 8.280 nan 0.000 0.511 48 L N 0.078 121.245 121.223 -0.093 0.000 2.093 48 L HA -0.138 4.202 4.340 0.000 0.000 0.208 48 L C 2.413 179.366 176.870 0.138 0.000 1.085 48 L CA 1.317 56.167 54.840 0.016 0.000 0.755 48 L CB -0.266 41.865 42.059 0.120 0.000 0.904 48 L HN 0.255 nan 8.230 nan 0.000 0.435 49 K N -0.465 120.007 120.400 0.120 0.000 2.097 49 K HA -0.234 4.087 4.320 0.000 0.000 0.206 49 K C 2.150 178.878 176.600 0.213 0.000 1.049 49 K CA 1.178 57.650 56.287 0.309 0.000 0.933 49 K CB -0.057 32.613 32.500 0.283 0.000 0.717 49 K HN 0.116 nan 8.250 nan 0.000 0.442 50 Q N 0.506 120.313 119.800 0.012 0.000 2.046 50 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 50 Q C 1.938 177.875 176.000 -0.105 0.000 0.975 50 Q CA 1.807 57.562 55.803 -0.080 0.000 0.836 50 Q CB -0.309 28.313 28.738 -0.194 0.000 0.896 50 Q HN 0.410 nan 8.270 nan 0.000 0.428 51 H N -1.256 117.640 119.070 -0.290 0.000 2.352 51 H HA -0.157 4.400 4.556 0.000 0.000 0.299 51 H C 0.288 175.471 175.328 -0.242 0.000 1.097 51 H CA 1.943 57.794 56.048 -0.328 0.000 1.311 51 H CB -0.093 29.418 29.762 -0.418 0.000 1.377 51 H HN 0.344 nan 8.280 nan 0.000 0.504 52 Y N -0.251 120.097 120.300 0.082 0.000 2.683 52 Y HA 0.154 4.704 4.550 0.000 0.000 0.297 52 Y C 1.800 177.810 175.900 0.184 0.000 1.147 52 Y CA -0.261 57.935 58.100 0.161 0.000 1.274 52 Y CB -0.368 38.312 38.460 0.367 0.000 1.143 52 Y HN 0.302 nan 8.280 nan 0.000 0.527 53 I N -0.131 120.533 120.570 0.156 0.000 2.264 53 I HA -0.327 3.843 4.170 0.000 0.000 0.248 53 I C 1.289 177.382 176.117 -0.041 0.000 1.111 53 I CA 1.663 62.981 61.300 0.031 0.000 1.382 53 I CB 0.186 38.176 38.000 -0.017 0.000 1.060 53 I HN 0.126 nan 8.210 nan 0.000 0.418 54 D N 0.693 121.098 120.400 0.009 0.000 2.311 54 D HA -0.132 4.509 4.640 0.000 0.000 0.212 54 D C 1.660 177.950 176.300 -0.016 0.000 0.972 54 D CA 1.126 55.125 54.000 -0.002 0.000 0.887 54 D CB -0.063 40.758 40.800 0.036 0.000 0.915 54 D HN 0.418 nan 8.370 nan 0.000 0.497 55 L N 0.150 121.374 121.223 0.002 0.000 2.728 55 L HA 0.157 4.497 4.340 0.000 0.000 0.238 55 L C 1.950 178.574 176.870 -0.410 0.000 1.143 55 L CA -0.142 54.679 54.840 -0.033 0.000 0.937 55 L CB 0.142 42.363 42.059 0.271 0.000 1.225 55 L HN 0.013 nan 8.230 nan 0.000 0.507 56 K N -0.617 119.345 120.400 -0.729 0.000 2.209 56 K HA -0.152 4.168 4.320 0.000 0.000 0.204 56 K C 0.489 176.632 176.600 -0.761 0.000 1.048 56 K CA 1.462 56.902 56.287 -1.412 0.000 0.940 56 K CB -0.049 31.905 32.500 -0.910 0.000 0.729 56 K HN 0.199 nan 8.250 nan 0.000 0.451 57 D N 0.695 120.835 120.400 -0.435 0.000 2.340 57 D HA 0.018 4.658 4.640 0.000 0.000 0.220 57 D C 0.220 176.364 176.300 -0.260 0.000 1.039 57 D CA 0.273 54.109 54.000 -0.273 0.000 0.866 57 D CB 0.156 40.845 40.800 -0.185 0.000 0.913 57 D HN 0.142 nan 8.370 nan 0.000 0.523 58 R N 1.491 121.769 120.500 -0.369 0.000 2.490 58 R HA 0.169 4.509 4.340 0.000 0.000 0.278 58 R C -1.494 174.548 176.300 -0.430 0.000 1.069 58 R CA -1.320 54.475 56.100 -0.509 0.000 1.080 58 R CB 0.296 29.961 30.300 -1.058 0.000 1.030 58 R HN -0.062 nan 8.270 nan 0.000 0.491 59 P HA -0.088 nan 4.420 nan 0.000 0.226 59 P C 0.788 178.073 177.300 -0.025 0.000 1.153 59 P CA 1.069 64.105 63.100 -0.106 0.000 0.777 59 P CB -0.014 31.673 31.700 -0.022 0.000 0.794 60 F N -3.438 116.558 119.950 0.078 0.000 2.776 60 F HA 0.276 4.803 4.527 0.001 0.000 0.300 60 F C 1.852 177.695 175.800 0.073 0.000 1.116 60 F CA -1.020 57.014 58.000 0.056 0.000 1.375 60 F CB -1.586 37.433 39.000 0.031 0.000 1.109 60 F HN -0.266 nan 8.300 nan 0.000 0.585 61 F N 3.450 123.298 119.950 -0.169 0.000 2.095 61 F HA 0.002 4.529 4.527 0.001 0.000 0.298 61 F C -0.725 175.092 175.800 0.028 0.000 1.104 61 F CA 1.403 59.369 58.000 -0.056 0.000 1.232 61 F CB -1.608 37.288 39.000 -0.174 0.000 0.987 61 F HN -0.099 nan 8.300 nan 0.000 0.475 62 P HA -0.108 nan 4.420 nan 0.000 0.215 62 P C 1.827 179.084 177.300 -0.073 0.000 1.157 62 P CA 2.286 65.339 63.100 -0.079 0.000 0.868 62 P CB -0.636 31.083 31.700 0.031 0.000 0.788 63 G N -0.126 108.683 108.800 0.015 0.000 2.422 63 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 63 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 63 G C 1.478 176.409 174.900 0.052 0.000 1.146 63 G CA 0.538 45.663 45.100 0.041 0.000 0.769 63 G HN 0.222 nan 8.290 nan 0.000 0.547 64 L N 0.883 122.129 121.223 0.038 0.000 2.017 64 L HA -0.005 4.335 4.340 0.000 0.000 0.208 64 L C 2.879 179.712 176.870 -0.061 0.000 1.073 64 L CA 1.520 56.367 54.840 0.012 0.000 0.745 64 L CB -0.622 41.392 42.059 -0.075 0.000 0.894 64 L HN 0.076 nan 8.230 nan 0.000 0.432 65 V N -0.032 119.753 119.914 -0.215 0.000 2.343 65 V HA -0.301 3.819 4.120 0.000 0.000 0.247 65 V C 2.653 178.713 176.094 -0.057 0.000 1.051 65 V CA 2.042 64.238 62.300 -0.175 0.000 1.036 65 V CB -0.748 30.862 31.823 -0.356 0.000 0.654 65 V HN 0.544 nan 8.190 nan 0.000 0.451 66 K N -0.407 119.973 120.400 -0.033 0.000 2.020 66 K HA -0.288 4.032 4.320 0.000 0.000 0.212 66 K C 2.319 178.966 176.600 0.079 0.000 1.050 66 K CA 2.385 58.683 56.287 0.019 0.000 0.929 66 K CB -0.473 32.044 32.500 0.028 0.000 0.714 66 K HN 0.530 nan 8.250 nan 0.000 0.443 67 Y N 0.858 121.147 120.300 -0.018 0.000 2.128 67 Y HA -0.206 4.344 4.550 0.001 0.000 0.284 67 Y C 1.888 177.804 175.900 0.026 0.000 1.154 67 Y CA 1.720 59.821 58.100 0.002 0.000 1.149 67 Y CB -0.234 38.224 38.460 -0.003 0.000 0.976 67 Y HN 0.072 nan 8.280 nan 0.000 0.505 68 M N 0.607 120.096 119.600 -0.184 0.000 2.492 68 M HA -0.117 4.364 4.480 0.000 0.000 0.262 68 M C 1.683 177.918 176.300 -0.108 0.000 1.090 68 M CA 1.066 56.193 55.300 -0.287 0.000 1.110 68 M CB -1.141 31.432 32.600 -0.045 0.000 1.407 68 M HN 0.545 nan 8.290 nan 0.000 0.470 69 N N 0.309 118.980 118.700 -0.049 0.000 2.280 69 N HA -0.042 4.698 4.740 0.000 0.000 0.192 69 N C 1.136 176.629 175.510 -0.029 0.000 1.109 69 N CA 0.570 53.600 53.050 -0.032 0.000 0.855 69 N CB 0.442 38.916 38.487 -0.021 0.000 0.974 69 N HN 0.265 nan 8.380 nan 0.000 0.482 70 S N -1.055 114.638 115.700 -0.013 0.000 2.603 70 S HA 0.286 4.756 4.470 0.000 0.000 0.220 70 S C 0.766 175.372 174.600 0.009 0.000 0.967 70 S CA 0.169 58.381 58.200 0.020 0.000 0.920 70 S CB 0.299 63.547 63.200 0.079 0.000 0.773 70 S HN 0.331 nan 8.310 nan 0.000 0.529 71 G N 0.922 109.707 108.800 -0.025 0.000 2.506 71 G HA2 0.539 4.499 3.960 0.000 0.000 0.292 71 G HA3 0.539 4.499 3.960 0.000 0.000 0.292 71 G C -3.546 171.295 174.900 -0.098 0.000 1.425 71 G CA -1.173 43.903 45.100 -0.039 0.000 0.788 71 G HN 0.057 nan 8.290 nan 0.000 0.490 72 P HA 0.426 nan 4.420 nan 0.000 0.272 72 P C 0.008 177.182 177.300 -0.209 0.000 1.240 72 P CA -0.148 62.743 63.100 -0.348 0.000 0.791 72 P CB 1.490 32.685 31.700 -0.842 0.000 0.978 73 V N -1.373 118.415 119.914 -0.209 0.000 2.960 73 V HA 0.584 4.704 4.120 0.000 0.000 0.315 73 V C -0.474 175.646 176.094 0.042 0.000 1.087 73 V CA -1.070 61.199 62.300 -0.052 0.000 0.982 73 V CB 1.965 33.766 31.823 -0.038 0.000 1.039 73 V HN 0.213 nan 8.190 nan 0.000 0.437 74 V N 2.739 122.718 119.914 0.107 0.000 2.350 74 V HA 0.773 4.894 4.120 0.000 0.000 0.276 74 V C 0.673 176.756 176.094 -0.019 0.000 1.028 74 V CA 0.107 62.500 62.300 0.156 0.000 0.860 74 V CB 0.969 32.885 31.823 0.156 0.000 0.990 74 V HN 1.323 nan 8.190 nan 0.000 0.453 75 A N 7.151 129.979 122.820 0.014 0.000 2.274 75 A HA 0.932 5.252 4.320 0.000 0.000 0.309 75 A C -0.401 177.299 177.584 0.193 0.000 1.226 75 A CA -0.423 51.579 52.037 -0.060 0.000 0.853 75 A CB 0.654 19.676 19.000 0.035 0.000 1.146 75 A HN 0.833 nan 8.150 nan 0.000 0.518 76 M N 1.851 121.434 119.600 -0.028 0.000 2.593 76 M HA 0.489 4.969 4.480 0.000 0.000 0.290 76 M C -1.286 174.945 176.300 -0.115 0.000 1.244 76 M CA -0.681 54.589 55.300 -0.049 0.000 0.857 76 M CB 2.639 35.160 32.600 -0.131 0.000 1.738 76 M HN 0.317 nan 8.290 nan 0.000 0.461 77 V N 0.829 120.543 119.914 -0.333 0.000 2.540 77 V HA 0.530 4.650 4.120 0.000 0.000 0.302 77 V C -1.613 174.244 176.094 -0.396 0.000 1.035 77 V CA -0.479 61.678 62.300 -0.238 0.000 0.873 77 V CB 1.639 33.282 31.823 -0.300 0.000 0.992 77 V HN 0.805 nan 8.190 nan 0.000 0.428 78 W N 1.866 123.078 121.300 -0.147 0.000 2.761 78 W HA 0.669 5.330 4.660 0.000 0.000 0.340 78 W C -0.071 176.392 176.519 -0.094 0.000 1.072 78 W CA -0.432 56.852 57.345 -0.103 0.000 1.215 78 W CB 1.580 30.955 29.460 -0.142 0.000 1.420 78 W HN 0.530 nan 8.180 nan 0.000 0.519 79 E N 1.590 121.922 120.200 0.221 0.000 2.222 79 E HA 0.735 5.085 4.350 0.000 0.000 0.267 79 E C -0.254 176.521 176.600 0.292 0.000 0.884 79 E CA -0.583 55.903 56.400 0.144 0.000 0.764 79 E CB 1.813 31.558 29.700 0.074 0.000 1.169 79 E HN 0.665 nan 8.360 nan 0.000 0.413 80 G N 2.143 111.089 108.800 0.243 0.000 2.328 80 G HA2 0.208 4.168 3.960 0.000 0.000 0.295 80 G HA3 0.208 4.168 3.960 0.000 0.000 0.295 80 G C -1.672 173.429 174.900 0.334 0.000 1.413 80 G CA -0.956 44.434 45.100 0.484 0.000 0.817 80 G HN 0.534 nan 8.290 nan 0.000 0.546 81 L N 1.256 122.729 121.223 0.417 0.000 2.584 81 L HA 0.313 4.653 4.340 0.000 0.000 0.272 81 L C 0.884 177.918 176.870 0.273 0.000 1.195 81 L CA 0.276 55.282 54.840 0.276 0.000 0.920 81 L CB -0.549 41.712 42.059 0.337 0.000 1.173 81 L HN 0.639 nan 8.230 nan 0.000 0.489 82 N N 2.545 121.335 118.700 0.149 0.000 2.710 82 N HA -0.229 4.511 4.740 0.000 0.000 0.249 82 N C 1.045 176.607 175.510 0.086 0.000 1.059 82 N CA 1.033 54.148 53.050 0.108 0.000 0.720 82 N CB -1.302 37.250 38.487 0.108 0.000 0.983 82 N HN 0.557 nan 8.380 nan 0.000 0.544 83 V N -0.668 119.246 119.914 -0.001 0.000 2.626 83 V HA -0.173 3.948 4.120 0.000 0.000 0.252 83 V C 2.000 177.992 176.094 -0.170 0.000 1.067 83 V CA 1.795 63.911 62.300 -0.308 0.000 1.081 83 V CB 0.075 31.572 31.823 -0.543 0.000 0.686 83 V HN 0.317 nan 8.190 nan 0.000 0.468 84 V N 0.329 120.209 119.914 -0.055 0.000 2.237 84 V HA -0.264 3.857 4.120 0.000 0.000 0.245 84 V C 2.533 178.624 176.094 -0.006 0.000 1.046 84 V CA 2.632 64.922 62.300 -0.018 0.000 1.007 84 V CB -0.768 31.064 31.823 0.015 0.000 0.638 84 V HN 0.558 nan 8.190 nan 0.000 0.445 85 K N -0.418 119.990 120.400 0.014 0.000 2.097 85 K HA -0.157 4.164 4.320 0.000 0.000 0.205 85 K C 2.133 178.749 176.600 0.027 0.000 1.050 85 K CA 1.921 58.222 56.287 0.023 0.000 0.938 85 K CB -0.282 32.237 32.500 0.033 0.000 0.718 85 K HN 0.510 nan 8.250 nan 0.000 0.442 86 T N 0.011 114.592 114.554 0.046 0.000 2.821 86 T HA -0.062 4.288 4.350 0.000 0.000 0.267 86 T C 1.754 176.476 174.700 0.037 0.000 1.046 86 T CA 1.247 63.395 62.100 0.079 0.000 1.139 86 T CB -0.352 68.646 68.868 0.217 0.000 0.871 86 T HN 0.481 nan 8.240 nan 0.000 0.454 87 G N 1.668 110.467 108.800 -0.003 0.000 2.440 87 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 87 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 87 G C 1.753 176.673 174.900 0.033 0.000 1.154 87 G CA 0.302 45.425 45.100 0.038 0.000 0.767 87 G HN 0.381 nan 8.290 nan 0.000 0.552 88 R N -0.205 120.301 120.500 0.010 0.000 2.075 88 R HA -0.012 4.328 4.340 0.000 0.000 0.232 88 R C 2.688 178.990 176.300 0.004 0.000 1.126 88 R CA 1.093 57.196 56.100 0.005 0.000 0.963 88 R CB -0.750 29.553 30.300 0.005 0.000 0.858 88 R HN 0.311 nan 8.270 nan 0.000 0.435 89 V N 1.629 121.543 119.914 -0.000 0.000 2.332 89 V HA -0.290 3.830 4.120 0.000 0.000 0.248 89 V C 2.359 178.433 176.094 -0.033 0.000 1.055 89 V CA 1.859 64.152 62.300 -0.011 0.000 1.038 89 V CB -0.371 31.448 31.823 -0.007 0.000 0.651 89 V HN 0.330 nan 8.190 nan 0.000 0.450 90 M N -1.034 118.531 119.600 -0.059 0.000 2.229 90 M HA -0.096 4.385 4.480 0.000 0.000 0.264 90 M C 2.018 178.283 176.300 -0.058 0.000 1.063 90 M CA 1.662 56.893 55.300 -0.114 0.000 1.114 90 M CB -0.329 32.104 32.600 -0.280 0.000 1.387 90 M HN 0.271 nan 8.290 nan 0.000 0.420 91 L N -0.404 120.818 121.223 -0.002 0.000 2.109 91 L HA 0.112 4.452 4.340 0.000 0.000 0.207 91 L C 1.225 178.110 176.870 0.026 0.000 1.086 91 L CA 0.536 55.400 54.840 0.041 0.000 0.760 91 L CB -1.001 41.091 42.059 0.056 0.000 0.910 91 L HN 0.523 nan 8.230 nan 0.000 0.437 92 G N 0.010 108.815 108.800 0.008 0.000 2.631 92 G HA2 -0.144 3.817 3.960 0.000 0.000 0.504 92 G HA3 -0.144 3.817 3.960 0.000 0.000 0.504 92 G C -0.667 174.243 174.900 0.016 0.000 1.306 92 G CA -0.877 44.226 45.100 0.004 0.000 0.897 92 G HN 0.038 nan 8.290 nan 0.000 0.520 93 E N -0.504 119.705 120.200 0.015 0.000 2.392 93 E HA 0.340 4.690 4.350 0.000 0.000 0.256 93 E C 1.707 178.327 176.600 0.033 0.000 1.145 93 E CA 0.297 56.709 56.400 0.021 0.000 0.929 93 E CB 0.477 30.186 29.700 0.015 0.000 0.998 93 E HN 0.518 nan 8.360 nan 0.000 0.442 94 T N 0.980 115.558 114.554 0.040 0.000 2.720 94 T HA -0.154 4.196 4.350 0.000 0.000 0.268 94 T C 0.920 175.645 174.700 0.042 0.000 1.037 94 T CA 1.070 63.202 62.100 0.054 0.000 1.144 94 T CB -0.148 68.757 68.868 0.062 0.000 0.864 94 T HN 0.262 nan 8.240 nan 0.000 0.444 95 N N 1.629 120.344 118.700 0.025 0.000 2.411 95 N HA 0.116 4.856 4.740 0.000 0.000 0.259 95 N C -2.174 173.346 175.510 0.016 0.000 1.103 95 N CA -2.161 50.898 53.050 0.015 0.000 0.954 95 N CB 1.611 40.101 38.487 0.005 0.000 1.085 95 N HN -0.034 nan 8.380 nan 0.000 0.485 96 P HA -0.131 nan 4.420 nan 0.000 0.217 96 P C 0.721 178.025 177.300 0.005 0.000 1.148 96 P CA 1.382 64.493 63.100 0.018 0.000 0.828 96 P CB 0.181 31.897 31.700 0.026 0.000 0.783 97 A N -0.223 122.598 122.820 0.002 0.000 1.978 97 A HA -0.200 4.121 4.320 0.000 0.000 0.220 97 A C 1.709 179.290 177.584 -0.005 0.000 1.170 97 A CA 1.933 53.968 52.037 -0.003 0.000 0.636 97 A CB -1.065 17.933 19.000 -0.004 0.000 0.810 97 A HN 0.135 nan 8.150 nan 0.000 0.448 98 D N -0.261 120.138 120.400 -0.002 0.000 2.360 98 D HA 0.105 4.745 4.640 0.000 0.000 0.210 98 D C 0.024 176.321 176.300 -0.005 0.000 1.047 98 D CA 0.225 54.224 54.000 -0.003 0.000 0.854 98 D CB 0.157 40.958 40.800 0.002 0.000 0.936 98 D HN 0.239 nan 8.370 nan 0.000 0.514 99 S N 1.765 117.461 115.700 -0.005 0.000 2.523 99 S HA 0.154 4.624 4.470 0.000 0.000 0.275 99 S C 0.559 175.144 174.600 -0.025 0.000 1.281 99 S CA -0.559 57.635 58.200 -0.011 0.000 1.050 99 S CB 1.511 64.709 63.200 -0.004 0.000 0.937 99 S HN -0.056 nan 8.310 nan 0.000 0.492 100 K N 2.742 123.124 120.400 -0.031 0.000 2.202 100 K HA 0.302 4.622 4.320 0.000 0.000 0.264 100 K C -2.639 173.925 176.600 -0.060 0.000 1.010 100 K CA -2.504 53.759 56.287 -0.040 0.000 0.940 100 K CB -0.264 32.213 32.500 -0.037 0.000 0.983 100 K HN 0.273 nan 8.250 nan 0.000 0.475 101 P HA -0.041 nan 4.420 nan 0.000 0.262 101 P C 0.690 177.933 177.300 -0.096 0.000 1.182 101 P CA 0.982 64.027 63.100 -0.092 0.000 0.761 101 P CB 0.371 32.025 31.700 -0.076 0.000 0.795 102 G N 1.426 110.149 108.800 -0.128 0.000 2.307 102 G HA2 -0.191 3.769 3.960 0.000 0.000 0.210 102 G HA3 -0.191 3.769 3.960 0.000 0.000 0.210 102 G C 0.376 175.205 174.900 -0.119 0.000 1.005 102 G CA 0.179 45.209 45.100 -0.117 0.000 0.634 102 G HN 0.802 nan 8.290 nan 0.000 0.496 103 T N -0.602 113.888 114.554 -0.107 0.000 2.874 103 T HA 0.711 5.061 4.350 0.000 0.000 0.281 103 T C 1.718 176.368 174.700 -0.083 0.000 0.994 103 T CA -0.029 62.023 62.100 -0.080 0.000 1.015 103 T CB 1.628 70.466 68.868 -0.049 0.000 1.028 103 T HN 0.225 nan 8.240 nan 0.000 0.523 104 I N 0.511 121.081 120.570 -0.000 0.000 2.142 104 I HA -0.118 4.052 4.170 0.000 0.000 0.240 104 I C 3.117 179.307 176.117 0.122 0.000 1.078 104 I CA 1.272 62.645 61.300 0.122 0.000 1.343 104 I CB -0.276 37.837 38.000 0.189 0.000 1.046 104 I HN 0.672 nan 8.210 nan 0.000 0.405 105 R N 0.452 120.999 120.500 0.079 0.000 2.092 105 R HA -0.073 4.267 4.340 0.000 0.000 0.231 105 R C 2.392 178.702 176.300 0.018 0.000 1.119 105 R CA 1.307 57.453 56.100 0.077 0.000 0.970 105 R CB -0.671 29.668 30.300 0.064 0.000 0.864 105 R HN 0.444 nan 8.270 nan 0.000 0.440 106 G N 1.022 109.801 108.800 -0.035 0.000 2.422 106 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 106 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 106 G C 0.840 175.658 174.900 -0.137 0.000 1.146 106 G CA 0.871 45.929 45.100 -0.070 0.000 0.769 106 G HN 0.208 nan 8.290 nan 0.000 0.547 107 D N -0.371 119.866 120.400 -0.271 0.000 2.213 107 D HA 0.057 4.697 4.640 0.000 0.000 0.205 107 D C 1.345 177.373 176.300 -0.454 0.000 0.961 107 D CA 0.578 54.260 54.000 -0.529 0.000 0.853 107 D CB 0.005 40.198 40.800 -1.012 0.000 0.967 107 D HN 0.372 nan 8.370 nan 0.000 0.496 108 F N -0.315 119.641 119.950 0.011 0.000 2.767 108 F HA 0.194 4.721 4.527 -0.000 0.000 0.323 108 F C 0.846 176.659 175.800 0.021 0.000 1.091 108 F CA -0.728 57.282 58.000 0.017 0.000 1.192 108 F CB 0.277 39.291 39.000 0.024 0.000 1.056 108 F HN -0.014 nan 8.300 nan 0.000 0.571 109 C N -1.940 117.457 119.300 0.162 0.000 3.340 109 C HA 0.718 5.178 4.460 0.000 0.000 0.333 109 C C 0.810 175.835 174.990 0.059 0.000 1.464 109 C CA -0.773 58.311 59.018 0.109 0.000 1.337 109 C CB 1.115 28.925 27.740 0.116 0.000 1.740 109 C HN 0.240 nan 8.230 nan 0.000 0.450 110 I N -0.120 120.475 120.570 0.041 0.000 4.228 110 I HA 0.229 4.399 4.170 0.000 0.000 0.298 110 I C 0.569 176.690 176.117 0.008 0.000 1.206 110 I CA 0.357 61.669 61.300 0.020 0.000 1.322 110 I CB 0.196 38.205 38.000 0.016 0.000 1.411 110 I HN 0.785 nan 8.210 nan 0.000 0.454 111 Q N 1.009 120.810 119.800 0.002 0.000 2.342 111 Q HA 0.251 4.591 4.340 0.000 0.000 0.267 111 Q C 0.455 176.442 176.000 -0.023 0.000 1.038 111 Q CA -0.181 55.611 55.803 -0.018 0.000 0.832 111 Q CB 3.291 32.008 28.738 -0.035 0.000 1.323 111 Q HN 0.053 nan 8.270 nan 0.000 0.448 112 V N 3.786 123.682 119.914 -0.030 0.000 2.469 112 V HA -0.125 3.995 4.120 0.000 0.000 0.251 112 V C 1.417 177.482 176.094 -0.048 0.000 1.064 112 V CA 2.790 65.074 62.300 -0.025 0.000 1.066 112 V CB -0.363 31.441 31.823 -0.032 0.000 0.667 112 V HN 0.956 nan 8.190 nan 0.000 0.461 113 G N -0.358 108.378 108.800 -0.107 0.000 2.744 113 G HA2 -0.044 3.916 3.960 0.000 0.000 0.211 113 G HA3 -0.044 3.916 3.960 0.000 0.000 0.211 113 G C 0.929 175.629 174.900 -0.333 0.000 1.143 113 G CA -0.089 44.886 45.100 -0.209 0.000 0.788 113 G HN 0.424 nan 8.290 nan 0.000 0.534 114 R N 0.852 121.259 120.500 -0.155 0.000 2.681 114 R HA 0.130 4.470 4.340 0.000 0.000 0.277 114 R C -0.221 176.114 176.300 0.058 0.000 1.563 114 R CA -0.345 55.707 56.100 -0.079 0.000 1.673 114 R CB 0.266 30.517 30.300 -0.081 0.000 1.258 114 R HN 0.384 nan 8.270 nan 0.000 0.650 115 N N 1.554 120.327 118.700 0.123 0.000 2.273 115 N HA 0.018 4.758 4.740 0.000 0.000 0.231 115 N C 1.176 176.777 175.510 0.152 0.000 1.134 115 N CA -0.121 53.002 53.050 0.122 0.000 0.856 115 N CB -0.351 38.197 38.487 0.102 0.000 1.068 115 N HN 0.613 nan 8.380 nan 0.000 0.510 116 I N -4.083 116.593 120.570 0.177 0.000 3.832 116 I HA -0.354 3.816 4.170 0.000 0.000 0.153 116 I C -0.480 175.709 176.117 0.120 0.000 0.360 116 I CA 1.371 62.759 61.300 0.146 0.000 1.243 116 I CB -1.398 36.675 38.000 0.123 0.000 1.088 116 I HN 0.220 nan 8.210 nan 0.000 0.223 117 I N -0.112 120.535 120.570 0.129 0.000 2.918 117 I HA 0.580 4.750 4.170 0.000 0.000 0.301 117 I C -0.970 175.231 176.117 0.139 0.000 1.312 117 I CA -0.737 60.620 61.300 0.096 0.000 1.007 117 I CB 2.027 40.076 38.000 0.081 0.000 1.281 117 I HN 0.308 nan 8.210 nan 0.000 0.440 118 H N 4.481 123.551 119.070 0.001 0.000 2.572 118 H HA 0.842 5.398 4.556 0.000 0.000 0.359 118 H C -0.940 174.375 175.328 -0.021 0.000 1.134 118 H CA -0.250 55.821 56.048 0.037 0.000 1.187 118 H CB 2.134 31.944 29.762 0.080 0.000 1.597 118 H HN 0.704 nan 8.280 nan 0.000 0.524 119 G N 1.827 110.148 108.800 -0.798 0.000 2.563 119 G HA2 0.410 4.370 3.960 0.000 0.000 0.302 119 G HA3 0.410 4.370 3.960 0.000 0.000 0.302 119 G C -1.027 173.441 174.900 -0.720 0.000 1.301 119 G CA -0.899 43.814 45.100 -0.645 0.000 0.965 119 G HN 0.704 nan 8.290 nan 0.000 0.480 120 S N 0.291 115.857 115.700 -0.222 0.000 2.558 120 S HA 0.073 4.543 4.470 0.000 0.000 0.288 120 S C 1.133 175.749 174.600 0.027 0.000 1.318 120 S CA 0.400 58.639 58.200 0.065 0.000 1.056 120 S CB 1.120 64.416 63.200 0.161 0.000 0.853 120 S HN 0.807 nan 8.310 nan 0.000 0.505 121 D N 0.078 120.536 120.400 0.096 0.000 2.348 121 D HA 0.034 4.674 4.640 0.000 0.000 0.211 121 D C 0.549 176.886 176.300 0.061 0.000 0.998 121 D CA 0.296 54.340 54.000 0.073 0.000 0.873 121 D CB -0.031 40.828 40.800 0.099 0.000 0.925 121 D HN 0.443 nan 8.370 nan 0.000 0.524 122 S N -2.051 113.689 115.700 0.067 0.000 2.587 122 S HA 0.317 4.788 4.470 0.000 0.000 0.269 122 S C 0.549 175.183 174.600 0.058 0.000 1.154 122 S CA -0.465 57.768 58.200 0.055 0.000 0.824 122 S CB 1.349 64.579 63.200 0.051 0.000 1.118 122 S HN -0.196 nan 8.310 nan 0.000 0.462 123 V N 2.031 121.973 119.914 0.046 0.000 2.343 123 V HA -0.163 3.957 4.120 0.000 0.000 0.247 123 V C 2.780 178.903 176.094 0.048 0.000 1.051 123 V CA 2.447 64.774 62.300 0.045 0.000 1.036 123 V CB -0.974 30.869 31.823 0.035 0.000 0.654 123 V HN 1.020 nan 8.190 nan 0.000 0.451 124 K N 0.164 120.590 120.400 0.043 0.000 2.015 124 K HA -0.246 4.074 4.320 0.000 0.000 0.216 124 K C 2.297 178.926 176.600 0.049 0.000 1.052 124 K CA 2.345 58.656 56.287 0.040 0.000 0.937 124 K CB -0.351 32.170 32.500 0.034 0.000 0.719 124 K HN 0.438 nan 8.250 nan 0.000 0.446 125 S N 0.285 116.022 115.700 0.062 0.000 2.383 125 S HA -0.088 4.383 4.470 0.000 0.000 0.227 125 S C 1.970 176.632 174.600 0.102 0.000 1.026 125 S CA 0.982 59.229 58.200 0.078 0.000 0.981 125 S CB -0.240 63.023 63.200 0.105 0.000 0.818 125 S HN 0.548 nan 8.310 nan 0.000 0.472 126 A N 1.933 124.820 122.820 0.112 0.000 1.877 126 A HA -0.135 4.185 4.320 0.000 0.000 0.216 126 A C 2.075 179.722 177.584 0.105 0.000 1.186 126 A CA 1.333 53.451 52.037 0.135 0.000 0.620 126 A CB -0.477 18.592 19.000 0.116 0.000 0.822 126 A HN 0.307 nan 8.150 nan 0.000 0.443 127 E N -0.116 120.129 120.200 0.074 0.000 2.110 127 E HA -0.176 4.174 4.350 0.000 0.000 0.193 127 E C 1.933 178.565 176.600 0.053 0.000 0.988 127 E CA 1.247 57.683 56.400 0.060 0.000 0.804 127 E CB -0.329 29.398 29.700 0.044 0.000 0.745 127 E HN 0.719 nan 8.360 nan 0.000 0.458 128 K N 0.995 121.421 120.400 0.044 0.000 2.009 128 K HA -0.188 4.132 4.320 0.000 0.000 0.210 128 K C 1.980 178.596 176.600 0.027 0.000 1.049 128 K CA 1.610 57.913 56.287 0.026 0.000 0.929 128 K CB 0.015 32.523 32.500 0.013 0.000 0.714 128 K HN 0.064 nan 8.250 nan 0.000 0.440 129 E N 0.375 120.592 120.200 0.029 0.000 2.077 129 E HA -0.172 4.178 4.350 0.000 0.000 0.193 129 E C 2.101 178.652 176.600 -0.081 0.000 0.989 129 E CA 1.316 57.688 56.400 -0.047 0.000 0.800 129 E CB -0.086 29.541 29.700 -0.122 0.000 0.746 129 E HN 0.344 nan 8.360 nan 0.000 0.452 130 I N 0.850 121.442 120.570 0.036 0.000 2.226 130 I HA -0.274 3.897 4.170 0.000 0.000 0.245 130 I C 2.346 178.589 176.117 0.211 0.000 1.100 130 I CA 0.895 62.307 61.300 0.187 0.000 1.374 130 I CB -0.168 37.932 38.000 0.166 0.000 1.057 130 I HN 0.003 nan 8.210 nan 0.000 0.413 131 S N 0.707 116.478 115.700 0.118 0.000 2.382 131 S HA -0.157 4.314 4.470 0.000 0.000 0.228 131 S C 1.869 176.512 174.600 0.071 0.000 1.027 131 S CA 1.161 59.416 58.200 0.092 0.000 0.991 131 S CB -0.338 62.892 63.200 0.049 0.000 0.823 131 S HN 0.314 nan 8.310 nan 0.000 0.469 132 L N -0.105 121.143 121.223 0.042 0.000 2.072 132 L HA 0.096 4.437 4.340 0.000 0.000 0.205 132 L C 1.619 178.471 176.870 -0.029 0.000 1.079 132 L CA 1.632 56.441 54.840 -0.052 0.000 0.752 132 L CB -0.530 41.435 42.059 -0.157 0.000 0.906 132 L HN 0.353 nan 8.230 nan 0.000 0.436 133 W N -1.752 119.484 121.300 -0.107 0.000 2.737 133 W HA 0.194 4.854 4.660 0.000 0.000 0.262 133 W C 0.185 176.426 176.519 -0.463 0.000 1.282 133 W CA -0.144 57.067 57.345 -0.223 0.000 1.386 133 W CB 0.118 29.349 29.460 -0.381 0.000 1.099 133 W HN -0.116 nan 8.180 nan 0.000 0.621 134 F N 0.367 120.438 119.950 0.201 0.000 2.576 134 F HA 0.370 4.897 4.527 0.000 0.000 0.313 134 F C 0.274 176.118 175.800 0.073 0.000 1.078 134 F CA -1.702 56.379 58.000 0.134 0.000 0.921 134 F CB 1.252 40.336 39.000 0.139 0.000 1.232 134 F HN -0.536 nan 8.300 nan 0.000 0.459 135 K N 2.938 123.488 120.400 0.249 0.000 2.154 135 K HA 0.258 4.578 4.320 0.000 0.000 0.264 135 K C -1.954 174.735 176.600 0.149 0.000 1.008 135 K CA -1.403 54.973 56.287 0.148 0.000 0.937 135 K CB 0.696 33.257 32.500 0.102 0.000 1.002 135 K HN 0.218 nan 8.250 nan 0.000 0.469 136 P HA -0.255 nan 4.420 nan 0.000 0.216 136 P C 0.777 178.110 177.300 0.055 0.000 1.150 136 P CA 1.313 64.454 63.100 0.067 0.000 0.837 136 P CB 0.110 31.838 31.700 0.046 0.000 0.786 137 E N 0.316 120.550 120.200 0.058 0.000 2.418 137 E HA -0.160 4.190 4.350 0.000 0.000 0.197 137 E C 1.186 177.819 176.600 0.055 0.000 1.026 137 E CA 0.812 57.240 56.400 0.046 0.000 0.862 137 E CB -0.663 29.061 29.700 0.041 0.000 0.799 137 E HN 0.358 nan 8.360 nan 0.000 0.518 138 E N 0.810 121.064 120.200 0.089 0.000 2.502 138 E HA 0.099 4.449 4.350 0.000 0.000 0.194 138 E C 0.058 176.653 176.600 -0.007 0.000 1.062 138 E CA -0.015 56.447 56.400 0.104 0.000 0.867 138 E CB 0.164 30.031 29.700 0.277 0.000 0.888 138 E HN 0.316 nan 8.360 nan 0.000 0.510 139 L N 2.139 123.344 121.223 -0.031 0.000 2.268 139 L HA 0.250 4.590 4.340 0.000 0.000 0.289 139 L C -0.398 176.452 176.870 -0.034 0.000 1.064 139 L CA -0.655 54.130 54.840 -0.092 0.000 0.824 139 L CB 0.841 42.854 42.059 -0.077 0.000 1.202 139 L HN -0.183 nan 8.230 nan 0.000 0.433 140 V N 2.054 121.958 119.914 -0.016 0.000 2.465 140 V HA 0.225 4.346 4.120 0.000 0.000 0.279 140 V C 0.136 176.299 176.094 0.115 0.000 1.045 140 V CA -0.549 61.789 62.300 0.063 0.000 0.938 140 V CB 1.858 33.738 31.823 0.095 0.000 0.986 140 V HN 0.616 nan 8.190 nan 0.000 0.467 141 D N 3.578 124.041 120.400 0.106 0.000 2.232 141 D HA 0.548 5.188 4.640 0.000 0.000 0.242 141 D C -1.097 175.317 176.300 0.191 0.000 1.093 141 D CA 0.131 54.171 54.000 0.068 0.000 0.845 141 D CB 1.727 42.542 40.800 0.024 0.000 1.124 141 D HN 0.634 nan 8.370 nan 0.000 0.467 142 Y N -0.334 119.957 120.300 -0.016 0.000 2.713 142 Y HA 0.387 4.937 4.550 0.000 0.000 0.335 142 Y C -1.500 174.403 175.900 0.005 0.000 1.222 142 Y CA -1.349 56.747 58.100 -0.006 0.000 1.061 142 Y CB 1.088 39.547 38.460 -0.002 0.000 1.314 142 Y HN 0.029 nan 8.280 nan 0.000 0.453 143 K N 1.695 122.152 120.400 0.094 0.000 2.274 143 K HA 0.535 4.855 4.320 0.000 0.000 0.262 143 K C -0.488 176.202 176.600 0.149 0.000 0.961 143 K CA -0.705 55.584 56.287 0.002 0.000 0.833 143 K CB 1.658 34.145 32.500 -0.021 0.000 1.102 143 K HN 0.844 nan 8.250 nan 0.000 0.436 144 S N 3.055 118.833 115.700 0.129 0.000 2.537 144 S HA -0.042 4.428 4.470 0.000 0.000 0.286 144 S C 1.613 176.347 174.600 0.224 0.000 1.299 144 S CA -0.465 57.872 58.200 0.229 0.000 1.067 144 S CB -0.072 63.265 63.200 0.229 0.000 0.864 144 S HN 0.831 nan 8.310 nan 0.000 0.494 145 C N 3.827 123.252 119.300 0.208 0.000 2.419 145 C HA 0.168 4.629 4.460 0.000 0.000 0.283 145 C C 2.140 177.274 174.990 0.240 0.000 1.373 145 C CA 0.456 59.589 59.018 0.191 0.000 1.781 145 C CB -2.026 25.807 27.740 0.155 0.000 1.886 145 C HN 0.893 nan 8.230 nan 0.000 0.520 146 A N -0.484 122.483 122.820 0.246 0.000 2.345 146 A HA 0.159 4.479 4.320 0.000 0.000 0.225 146 A C 1.702 179.434 177.584 0.246 0.000 1.243 146 A CA 0.671 52.887 52.037 0.299 0.000 0.875 146 A CB -1.160 17.966 19.000 0.212 0.000 0.929 146 A HN 0.837 nan 8.150 nan 0.000 0.502 147 H N 0.831 119.987 119.070 0.144 0.000 2.319 147 H HA -0.185 4.371 4.556 0.000 0.000 0.297 147 H C 0.962 176.324 175.328 0.058 0.000 1.097 147 H CA 2.338 58.468 56.048 0.136 0.000 1.285 147 H CB 0.118 29.952 29.762 0.120 0.000 1.368 147 H HN 0.373 nan 8.280 nan 0.000 0.495 148 D N -0.895 119.483 120.400 -0.036 0.000 2.348 148 D HA -0.100 4.540 4.640 0.000 0.000 0.216 148 D C 1.044 176.960 176.300 -0.640 0.000 0.970 148 D CA 0.729 54.528 54.000 -0.335 0.000 0.889 148 D CB -0.314 40.204 40.800 -0.470 0.000 0.912 148 D HN 0.627 nan 8.370 nan 0.000 0.524 149 W N -0.303 120.968 121.300 -0.048 0.000 3.107 149 W HA 0.138 4.798 4.660 0.000 0.000 0.293 149 W C 1.810 178.227 176.519 -0.170 0.000 1.239 149 W CA -0.171 57.125 57.345 -0.081 0.000 1.653 149 W CB 0.196 29.625 29.460 -0.051 0.000 1.068 149 W HN -0.220 nan 8.180 nan 0.000 0.615 150 V N -1.296 118.529 119.914 -0.148 0.000 2.685 150 V HA 0.011 4.132 4.120 0.000 0.000 0.244 150 V C -0.297 175.369 176.094 -0.714 0.000 1.054 150 V CA 0.906 62.936 62.300 -0.449 0.000 1.076 150 V CB -0.489 30.993 31.823 -0.569 0.000 0.725 150 V HN -0.109 nan 8.190 nan 0.000 0.467 151 Y N 0.533 120.661 120.300 -0.286 0.000 2.462 151 Y HA 0.492 5.042 4.550 0.000 0.000 0.346 151 Y C 0.539 176.308 175.900 -0.218 0.000 0.976 151 Y CA -1.775 56.168 58.100 -0.263 0.000 1.044 151 Y CB 1.105 39.343 38.460 -0.371 0.000 1.230 151 Y HN 0.211 nan 8.280 nan 0.000 0.455 152 E N 0.000 120.222 120.200 0.036 0.000 2.725 152 E HA 0.000 4.350 4.350 0.000 0.000 0.291 152 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 152 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440