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 3i9s_1_C DATA FIRST_RESID 2 DATA SEQUENCE SVEIKRVDKH HCLDLVGIFI ELERYYFGDK AASEQDLANY LSHQVFSEHS DATA SEQUENCE GVKVIAAVEH DKVLGFATYT IXFPAPKLSG QXYXKDLFVS SSARGKGIGL DATA SEQUENCE QLXKHLATIA ITHNCQRLDW TAESTNPTAG KFYKSIGASL IREKEYYRFE DATA SEQUENCE GNGLNKLAKS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.519 174.600 -0.136 0.000 1.055 2 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 2 S CB 0.000 63.123 63.200 -0.129 0.000 0.593 3 V N 3.110 122.969 119.914 -0.092 0.000 2.385 3 V HA 0.395 4.515 4.120 -0.000 0.000 0.269 3 V C 0.152 176.209 176.094 -0.061 0.000 1.043 3 V CA 0.067 62.316 62.300 -0.085 0.000 0.906 3 V CB 0.976 32.761 31.823 -0.063 0.000 0.995 3 V HN 0.378 nan 8.190 nan 0.000 0.467 4 E N 4.546 124.706 120.200 -0.067 0.000 2.231 4 E HA 0.467 4.816 4.350 -0.000 0.000 0.277 4 E C -0.927 175.627 176.600 -0.077 0.000 0.999 4 E CA -0.802 55.565 56.400 -0.054 0.000 0.827 4 E CB 1.906 31.577 29.700 -0.048 0.000 1.101 4 E HN 0.392 nan 8.360 nan 0.000 0.393 5 I N 3.633 124.132 120.570 -0.118 0.000 2.336 5 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 5 I C 0.185 176.206 176.117 -0.161 0.000 0.991 5 I CA -0.405 60.762 61.300 -0.222 0.000 1.227 5 I CB 0.600 38.241 38.000 -0.598 0.000 1.366 5 I HN 0.529 nan 8.210 nan 0.000 0.466 6 K N 5.547 125.892 120.400 -0.091 0.000 2.509 6 K HA 0.612 4.932 4.320 -0.000 0.000 0.266 6 K C -0.704 175.906 176.600 0.016 0.000 0.987 6 K CA -1.078 55.189 56.287 -0.033 0.000 0.868 6 K CB 2.391 34.873 32.500 -0.029 0.000 1.421 6 K HN 0.362 nan 8.250 nan 0.000 0.444 7 R N 0.903 121.431 120.500 0.047 0.000 2.539 7 R HA 0.269 4.609 4.340 -0.000 0.000 0.275 7 R C -0.828 175.527 176.300 0.091 0.000 1.077 7 R CA -0.458 55.703 56.100 0.102 0.000 1.097 7 R CB 1.030 31.401 30.300 0.117 0.000 1.018 7 R HN 0.437 nan 8.270 nan 0.000 0.483 8 V N 4.605 124.608 119.914 0.148 0.000 2.370 8 V HA 0.147 4.267 4.120 -0.000 0.000 0.283 8 V C -0.392 175.843 176.094 0.236 0.000 1.023 8 V CA -0.729 61.657 62.300 0.142 0.000 0.857 8 V CB 1.337 33.250 31.823 0.151 0.000 0.985 8 V HN 0.873 nan 8.190 nan 0.000 0.443 9 D N 3.137 123.619 120.400 0.137 0.000 2.440 9 D HA 0.278 4.917 4.640 -0.000 0.000 0.258 9 D C 0.974 177.186 176.300 -0.148 0.000 1.092 9 D CA -0.934 53.162 54.000 0.160 0.000 1.016 9 D CB 1.189 42.082 40.800 0.155 0.000 1.141 9 D HN 0.293 nan 8.370 nan 0.000 0.552 10 K N -0.906 119.439 120.400 -0.091 0.000 2.063 10 K HA -0.284 4.036 4.320 -0.000 0.000 0.208 10 K C 1.770 178.174 176.600 -0.327 0.000 1.048 10 K CA 1.177 57.254 56.287 -0.351 0.000 0.928 10 K CB -0.250 32.248 32.500 -0.005 0.000 0.713 10 K HN 0.573 nan 8.250 nan 0.000 0.442 11 H N -0.543 118.402 119.070 -0.208 0.000 2.489 11 H HA -0.107 4.449 4.556 -0.000 0.000 0.293 11 H C 0.297 175.331 175.328 -0.490 0.000 1.066 11 H CA 1.427 57.304 56.048 -0.285 0.000 1.305 11 H CB 0.263 29.887 29.762 -0.229 0.000 1.386 11 H HN 0.382 nan 8.280 nan 0.000 0.551 12 H N -1.021 117.889 119.070 -0.266 0.000 2.475 12 H HA 0.093 4.649 4.556 -0.000 0.000 0.276 12 H C 2.089 177.190 175.328 -0.379 0.000 1.126 12 H CA 0.276 56.159 56.048 -0.275 0.000 1.023 12 H CB -0.095 29.593 29.762 -0.123 0.000 1.669 12 H HN 0.409 nan 8.280 nan 0.000 0.573 13 C N -0.842 118.143 119.300 -0.525 0.000 2.432 13 C HA -0.006 4.454 4.460 -0.000 0.000 0.280 13 C C 2.119 176.845 174.990 -0.440 0.000 1.353 13 C CA 0.046 58.623 59.018 -0.735 0.000 1.766 13 C CB -1.160 25.824 27.740 -1.260 0.000 1.924 13 C HN 0.551 nan 8.230 nan 0.000 0.509 14 L N 1.373 122.388 121.223 -0.347 0.000 2.456 14 L HA -0.069 4.271 4.340 -0.000 0.000 0.224 14 L C 1.884 178.647 176.870 -0.179 0.000 1.148 14 L CA 1.084 55.774 54.840 -0.251 0.000 0.825 14 L CB -0.743 41.186 42.059 -0.216 0.000 0.937 14 L HN 0.308 nan 8.230 nan 0.000 0.450 15 D N 0.320 120.629 120.400 -0.152 0.000 2.309 15 D HA -0.105 4.535 4.640 -0.000 0.000 0.212 15 D C 2.057 178.309 176.300 -0.079 0.000 0.968 15 D CA 1.031 54.984 54.000 -0.078 0.000 0.882 15 D CB 0.099 40.878 40.800 -0.034 0.000 0.918 15 D HN 0.359 nan 8.370 nan 0.000 0.503 16 L N -0.183 120.942 121.223 -0.164 0.000 2.592 16 L HA 0.042 4.382 4.340 -0.000 0.000 0.227 16 L C 2.053 178.826 176.870 -0.163 0.000 1.127 16 L CA -0.091 54.631 54.840 -0.196 0.000 0.884 16 L CB 0.362 42.148 42.059 -0.454 0.000 1.065 16 L HN -0.112 nan 8.230 nan 0.000 0.457 17 V N 0.613 120.447 119.914 -0.133 0.000 2.287 17 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 17 V C 2.626 178.755 176.094 0.058 0.000 1.053 17 V CA 2.275 64.543 62.300 -0.054 0.000 1.027 17 V CB -0.999 30.790 31.823 -0.057 0.000 0.646 17 V HN 0.588 nan 8.190 nan 0.000 0.447 18 G N -0.387 108.446 108.800 0.054 0.000 2.446 18 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 18 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 18 G C 1.566 176.549 174.900 0.139 0.000 1.168 18 G CA 1.242 46.394 45.100 0.087 0.000 0.771 18 G HN 0.479 nan 8.290 nan 0.000 0.551 19 I N -0.875 119.806 120.570 0.186 0.000 2.617 19 I HA 0.161 4.331 4.170 -0.000 0.000 0.256 19 I C 2.067 178.318 176.117 0.223 0.000 1.167 19 I CA 0.340 61.794 61.300 0.257 0.000 1.469 19 I CB -0.100 38.124 38.000 0.373 0.000 1.098 19 I HN 0.086 nan 8.210 nan 0.000 0.436 20 F N 0.328 120.258 119.950 -0.033 0.000 2.206 20 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 20 F C 2.296 178.092 175.800 -0.007 0.000 1.090 20 F CA 1.268 59.246 58.000 -0.036 0.000 1.323 20 F CB -0.625 38.372 39.000 -0.006 0.000 1.028 20 F HN -0.018 nan 8.300 nan 0.000 0.492 21 I N -0.235 120.450 120.570 0.192 0.000 2.208 21 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 21 I C 2.498 178.657 176.117 0.070 0.000 1.097 21 I CA 1.606 62.978 61.300 0.120 0.000 1.363 21 I CB -0.388 37.672 38.000 0.101 0.000 1.051 21 I HN 0.189 nan 8.210 nan 0.000 0.413 22 E N 1.096 121.328 120.200 0.054 0.000 2.047 22 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 22 E C 2.347 178.879 176.600 -0.113 0.000 0.987 22 E CA 1.022 57.452 56.400 0.050 0.000 0.799 22 E CB -0.037 29.766 29.700 0.170 0.000 0.752 22 E HN 0.474 nan 8.360 nan 0.000 0.449 23 L N 0.989 121.920 121.223 -0.487 0.000 2.131 23 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 23 L C 2.186 178.880 176.870 -0.294 0.000 1.092 23 L CA 1.382 55.708 54.840 -0.857 0.000 0.759 23 L CB -0.101 41.312 42.059 -1.077 0.000 0.903 23 L HN 0.105 nan 8.230 nan 0.000 0.435 24 E N 0.300 120.467 120.200 -0.056 0.000 2.072 24 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 24 E C 2.275 178.955 176.600 0.133 0.000 0.985 24 E CA 1.155 57.666 56.400 0.184 0.000 0.801 24 E CB -0.108 29.740 29.700 0.247 0.000 0.750 24 E HN 0.601 nan 8.360 nan 0.000 0.452 25 R N -0.195 120.348 120.500 0.071 0.000 2.081 25 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 25 R C 2.362 178.656 176.300 -0.010 0.000 1.131 25 R CA 1.286 57.421 56.100 0.059 0.000 0.960 25 R CB -0.523 29.815 30.300 0.064 0.000 0.856 25 R HN 0.219 nan 8.270 nan 0.000 0.436 26 Y N -0.071 120.110 120.300 -0.200 0.000 2.274 26 Y HA -0.255 4.295 4.550 -0.000 0.000 0.290 26 Y C 1.270 176.914 175.900 -0.427 0.000 1.145 26 Y CA 1.498 59.415 58.100 -0.305 0.000 1.203 26 Y CB 0.110 38.364 38.460 -0.342 0.000 0.984 26 Y HN 0.019 nan 8.280 nan 0.000 0.533 27 Y N -2.882 117.231 120.300 -0.312 0.000 2.507 27 Y HA 0.140 4.690 4.550 -0.000 0.000 0.263 27 Y C 0.695 176.153 175.900 -0.736 0.000 1.093 27 Y CA 0.200 57.876 58.100 -0.707 0.000 1.285 27 Y CB -0.052 37.666 38.460 -1.237 0.000 1.115 27 Y HN 0.067 nan 8.280 nan 0.000 0.533 28 F N -1.983 118.053 119.950 0.143 0.000 2.798 28 F HA 0.469 4.995 4.527 -0.000 0.000 0.328 28 F C 1.813 177.635 175.800 0.037 0.000 1.098 28 F CA -0.262 57.786 58.000 0.079 0.000 1.172 28 F CB -0.204 38.839 39.000 0.072 0.000 1.072 28 F HN 0.015 nan 8.300 nan 0.000 0.555 29 G N 1.497 110.367 108.800 0.115 0.000 2.723 29 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.356 29 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.356 29 G C 1.122 176.079 174.900 0.095 0.000 1.164 29 G CA 1.579 46.721 45.100 0.071 0.000 0.939 29 G HN 0.279 nan 8.290 nan 0.000 0.570 30 D N 0.839 121.287 120.400 0.080 0.000 2.289 30 D HA 0.078 4.718 4.640 -0.000 0.000 0.207 30 D C 2.190 178.531 176.300 0.070 0.000 0.966 30 D CA 0.866 54.904 54.000 0.063 0.000 0.868 30 D CB -0.065 40.760 40.800 0.042 0.000 0.943 30 D HN 0.526 nan 8.370 nan 0.000 0.514 31 K N 0.767 121.224 120.400 0.096 0.000 2.569 31 K HA 0.227 4.547 4.320 -0.000 0.000 0.193 31 K C 0.400 177.048 176.600 0.079 0.000 1.026 31 K CA -0.272 56.055 56.287 0.066 0.000 1.093 31 K CB 0.365 32.894 32.500 0.049 0.000 0.849 31 K HN -0.004 nan 8.250 nan 0.000 0.509 32 A N 1.368 124.273 122.820 0.140 0.000 2.498 32 A HA 0.376 4.696 4.320 -0.000 0.000 0.239 32 A C 0.322 177.950 177.584 0.074 0.000 1.068 32 A CA -0.245 51.891 52.037 0.164 0.000 0.766 32 A CB 0.204 19.295 19.000 0.152 0.000 1.003 32 A HN 0.338 nan 8.150 nan 0.000 0.497 33 A N 2.561 125.416 122.820 0.059 0.000 2.386 33 A HA 0.540 4.860 4.320 -0.000 0.000 0.248 33 A C 1.027 178.637 177.584 0.042 0.000 1.082 33 A CA 0.214 52.261 52.037 0.017 0.000 0.789 33 A CB -0.219 18.769 19.000 -0.020 0.000 1.025 33 A HN 1.852 nan 8.150 nan 0.000 0.490 34 S N 0.473 116.190 115.700 0.027 0.000 2.596 34 S HA 0.106 4.576 4.470 -0.000 0.000 0.260 34 S C 0.931 175.555 174.600 0.040 0.000 1.336 34 S CA 0.454 58.673 58.200 0.032 0.000 0.993 34 S CB 0.674 63.886 63.200 0.021 0.000 0.923 34 S HN 0.830 nan 8.310 nan 0.000 0.567 35 E N 0.032 120.254 120.200 0.036 0.000 2.077 35 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 35 E C 2.066 178.678 176.600 0.020 0.000 0.989 35 E CA 1.067 57.487 56.400 0.033 0.000 0.800 35 E CB -0.119 29.595 29.700 0.023 0.000 0.746 35 E HN 0.655 nan 8.360 nan 0.000 0.452 36 Q N 0.445 120.254 119.800 0.015 0.000 2.050 36 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 36 Q C 1.826 177.835 176.000 0.015 0.000 0.980 36 Q CA 1.423 57.231 55.803 0.008 0.000 0.840 36 Q CB -0.140 28.604 28.738 0.010 0.000 0.898 36 Q HN 0.398 nan 8.270 nan 0.000 0.424 37 D N 0.501 120.916 120.400 0.025 0.000 2.117 37 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 37 D C 2.120 178.461 176.300 0.068 0.000 0.987 37 D CA 0.807 54.827 54.000 0.034 0.000 0.829 37 D CB -0.141 40.664 40.800 0.009 0.000 0.961 37 D HN 0.223 nan 8.370 nan 0.000 0.460 38 L N 0.681 121.952 121.223 0.079 0.000 2.093 38 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 38 L C 2.604 179.514 176.870 0.066 0.000 1.085 38 L CA 0.926 55.854 54.840 0.147 0.000 0.755 38 L CB -0.423 41.734 42.059 0.164 0.000 0.904 38 L HN -0.042 nan 8.230 nan 0.000 0.435 39 A N 0.334 123.148 122.820 -0.010 0.000 1.902 39 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 39 A C 2.113 179.611 177.584 -0.143 0.000 1.181 39 A CA 1.863 53.844 52.037 -0.093 0.000 0.623 39 A CB -0.563 18.382 19.000 -0.092 0.000 0.818 39 A HN 0.424 nan 8.150 nan 0.000 0.443 40 N N -1.391 117.252 118.700 -0.096 0.000 2.084 40 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 40 N C 1.655 177.127 175.510 -0.062 0.000 1.030 40 N CA 1.701 54.648 53.050 -0.172 0.000 0.849 40 N CB -0.580 37.920 38.487 0.021 0.000 1.012 40 N HN 0.597 nan 8.380 nan 0.000 0.423 41 Y N 1.892 122.160 120.300 -0.053 0.000 2.128 41 Y HA -0.105 4.445 4.550 -0.000 0.000 0.284 41 Y C 2.282 178.175 175.900 -0.012 0.000 1.154 41 Y CA 1.264 59.375 58.100 0.018 0.000 1.149 41 Y CB -0.631 37.870 38.460 0.068 0.000 0.976 41 Y HN -0.016 nan 8.280 nan 0.000 0.505 42 L N -1.212 119.948 121.223 -0.105 0.000 2.056 42 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 42 L C 2.450 179.248 176.870 -0.119 0.000 1.078 42 L CA 1.664 56.378 54.840 -0.210 0.000 0.749 42 L CB -0.624 41.249 42.059 -0.310 0.000 0.901 42 L HN 0.075 nan 8.230 nan 0.000 0.433 43 S N -1.695 113.869 115.700 -0.227 0.000 2.406 43 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 43 S C 1.569 176.122 174.600 -0.078 0.000 1.020 43 S CA 0.779 58.825 58.200 -0.257 0.000 0.965 43 S CB -0.155 62.765 63.200 -0.467 0.000 0.798 43 S HN 0.451 nan 8.310 nan 0.000 0.488 44 H N -0.050 119.030 119.070 0.017 0.000 2.885 44 H HA 0.367 4.923 4.556 -0.000 0.000 0.260 44 H C 1.574 176.928 175.328 0.043 0.000 0.985 44 H CA 0.166 56.239 56.048 0.042 0.000 1.210 44 H CB 0.292 30.096 29.762 0.071 0.000 1.466 44 H HN 0.405 nan 8.280 nan 0.000 0.493 45 Q N -0.426 119.423 119.800 0.081 0.000 2.631 45 Q HA 0.107 4.447 4.340 -0.000 0.000 0.220 45 Q C 2.093 177.957 176.000 -0.227 0.000 0.819 45 Q CA 0.472 56.267 55.803 -0.013 0.000 0.914 45 Q CB 0.764 29.564 28.738 0.103 0.000 1.248 45 Q HN 0.015 nan 8.270 nan 0.000 0.629 46 V N 0.863 120.575 119.914 -0.337 0.000 2.332 46 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 46 V C 0.507 176.308 176.094 -0.489 0.000 1.055 46 V CA 1.541 63.593 62.300 -0.414 0.000 1.038 46 V CB -0.254 31.316 31.823 -0.421 0.000 0.651 46 V HN 0.135 nan 8.190 nan 0.000 0.450 47 F N 0.977 120.787 119.950 -0.235 0.000 2.325 47 F HA 0.588 5.115 4.527 -0.000 0.000 0.369 47 F C 0.288 175.992 175.800 -0.160 0.000 1.095 47 F CA -0.180 57.715 58.000 -0.176 0.000 1.082 47 F CB 1.190 40.101 39.000 -0.149 0.000 1.289 47 F HN 0.076 nan 8.300 nan 0.000 0.462 48 S N 0.578 116.209 115.700 -0.115 0.000 2.588 48 S HA 0.346 4.816 4.470 -0.000 0.000 0.269 48 S C 0.373 174.873 174.600 -0.166 0.000 1.157 48 S CA -0.982 57.126 58.200 -0.153 0.000 0.824 48 S CB 1.452 64.441 63.200 -0.351 0.000 1.126 48 S HN 0.514 nan 8.310 nan 0.000 0.464 49 E N 0.815 120.979 120.200 -0.059 0.000 2.118 49 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 49 E C 1.483 178.083 176.600 -0.000 0.000 0.992 49 E CA 1.785 58.183 56.400 -0.003 0.000 0.804 49 E CB -0.411 29.321 29.700 0.054 0.000 0.741 49 E HN 0.818 nan 8.360 nan 0.000 0.458 50 H N -0.403 118.670 119.070 0.004 0.000 2.548 50 H HA 0.172 4.728 4.556 -0.000 0.000 0.265 50 H C 0.650 175.970 175.328 -0.015 0.000 0.969 50 H CA 0.226 56.274 56.048 -0.000 0.000 1.155 50 H CB 0.120 29.886 29.762 0.007 0.000 1.394 50 H HN -0.125 nan 8.280 nan 0.000 0.570 51 S N 0.520 116.013 115.700 -0.346 0.000 2.531 51 S HA 0.292 4.762 4.470 -0.000 0.000 0.279 51 S C 1.353 175.871 174.600 -0.138 0.000 1.305 51 S CA -0.078 57.969 58.200 -0.255 0.000 1.058 51 S CB 0.810 63.805 63.200 -0.342 0.000 0.899 51 S HN 0.573 nan 8.310 nan 0.000 0.493 52 G N 3.087 111.833 108.800 -0.089 0.000 3.088 52 G HA2 0.301 4.261 3.960 -0.000 0.000 0.217 52 G HA3 0.301 4.261 3.960 -0.000 0.000 0.217 52 G C 0.255 175.086 174.900 -0.116 0.000 1.159 52 G CA 0.357 45.416 45.100 -0.068 0.000 0.760 52 G HN 0.917 nan 8.290 nan 0.000 0.550 53 V N -2.693 117.111 119.914 -0.183 0.000 2.732 53 V HA 0.718 4.837 4.120 -0.000 0.000 0.310 53 V C -0.440 175.414 176.094 -0.401 0.000 1.053 53 V CA -1.483 60.660 62.300 -0.262 0.000 0.957 53 V CB 1.919 33.631 31.823 -0.186 0.000 1.018 53 V HN 0.001 nan 8.190 nan 0.000 0.452 54 K N 1.648 121.685 120.400 -0.605 0.000 2.280 54 K HA 0.883 5.203 4.320 -0.000 0.000 0.234 54 K C -1.526 174.809 176.600 -0.442 0.000 1.028 54 K CA -0.897 55.039 56.287 -0.586 0.000 0.882 54 K CB 2.261 34.351 32.500 -0.684 0.000 1.194 54 K HN 0.601 nan 8.250 nan 0.000 0.458 55 V N 2.272 122.143 119.914 -0.072 0.000 2.686 55 V HA 0.436 4.556 4.120 -0.000 0.000 0.306 55 V C -0.518 175.766 176.094 0.316 0.000 1.065 55 V CA -0.924 61.489 62.300 0.189 0.000 0.894 55 V CB 1.505 33.427 31.823 0.165 0.000 1.004 55 V HN 0.669 nan 8.190 nan 0.000 0.424 56 I N 1.508 122.298 120.570 0.366 0.000 2.603 56 I HA 1.062 5.232 4.170 -0.000 0.000 0.300 56 I C -0.173 176.066 176.117 0.204 0.000 1.017 56 I CA -0.789 60.641 61.300 0.218 0.000 1.098 56 I CB 2.191 40.258 38.000 0.112 0.000 1.279 56 I HN 0.672 nan 8.210 nan 0.000 0.437 57 A N 3.433 126.327 122.820 0.124 0.000 2.498 57 A HA 0.903 5.223 4.320 -0.000 0.000 0.298 57 A C -0.788 176.819 177.584 0.038 0.000 1.075 57 A CA -0.707 51.415 52.037 0.141 0.000 0.714 57 A CB 1.667 20.761 19.000 0.156 0.000 1.299 57 A HN 1.125 nan 8.150 nan 0.000 0.407 58 A N 0.894 123.739 122.820 0.041 0.000 2.274 58 A HA 0.664 4.984 4.320 -0.000 0.000 0.309 58 A C -0.642 176.946 177.584 0.007 0.000 1.226 58 A CA -0.362 51.669 52.037 -0.010 0.000 0.853 58 A CB 0.394 19.379 19.000 -0.025 0.000 1.146 58 A HN 1.280 nan 8.150 nan 0.000 0.518 59 V N 2.294 122.195 119.914 -0.022 0.000 2.709 59 V HA 0.613 4.733 4.120 -0.000 0.000 0.308 59 V C -0.332 175.722 176.094 -0.067 0.000 1.062 59 V CA -0.514 61.773 62.300 -0.021 0.000 0.901 59 V CB 1.896 33.708 31.823 -0.019 0.000 1.003 59 V HN 0.993 nan 8.190 nan 0.000 0.425 60 E N 2.309 122.460 120.200 -0.080 0.000 2.287 60 E HA 0.443 4.793 4.350 -0.000 0.000 0.274 60 E C -0.748 175.753 176.600 -0.165 0.000 0.896 60 E CA -0.673 55.594 56.400 -0.222 0.000 0.788 60 E CB 0.938 30.503 29.700 -0.225 0.000 1.244 60 E HN 0.917 nan 8.360 nan 0.000 0.408 61 H N 2.721 121.794 119.070 0.004 0.000 2.713 61 H HA -0.207 4.349 4.556 -0.000 0.000 0.311 61 H C -0.258 175.074 175.328 0.007 0.000 1.175 61 H CA 0.858 56.909 56.048 0.005 0.000 1.143 61 H CB -1.117 28.648 29.762 0.005 0.000 1.434 61 H HN 0.869 nan 8.280 nan 0.000 0.418 62 D N -1.054 119.385 120.400 0.065 0.000 3.012 62 D HA -0.180 4.460 4.640 -0.000 0.000 0.222 62 D C -0.442 175.888 176.300 0.050 0.000 1.167 62 D CA 1.583 55.611 54.000 0.046 0.000 0.854 62 D CB -0.091 40.739 40.800 0.049 0.000 1.107 62 D HN 0.625 nan 8.370 nan 0.000 0.421 63 K N -0.124 120.311 120.400 0.058 0.000 2.244 63 K HA 0.518 4.838 4.320 -0.000 0.000 0.260 63 K C -0.437 176.196 176.600 0.054 0.000 0.951 63 K CA -0.965 55.358 56.287 0.061 0.000 0.826 63 K CB 2.339 34.886 32.500 0.078 0.000 1.108 63 K HN -0.147 nan 8.250 nan 0.000 0.433 64 V N 5.374 125.330 119.914 0.070 0.000 2.455 64 V HA 0.044 4.164 4.120 -0.000 0.000 0.273 64 V C 1.297 177.459 176.094 0.114 0.000 1.045 64 V CA 0.043 62.400 62.300 0.094 0.000 0.976 64 V CB 0.501 32.400 31.823 0.126 0.000 0.993 64 V HN 0.735 nan 8.190 nan 0.000 0.475 65 L N 4.103 125.379 121.223 0.088 0.000 2.416 65 L HA 0.464 4.803 4.340 -0.000 0.000 0.216 65 L C 1.049 177.968 176.870 0.083 0.000 1.098 65 L CA 0.752 55.631 54.840 0.065 0.000 0.840 65 L CB 0.056 42.121 42.059 0.011 0.000 0.981 65 L HN 0.810 nan 8.230 nan 0.000 0.462 66 G N -0.125 108.759 108.800 0.140 0.000 2.547 66 G HA2 0.461 4.421 3.960 -0.000 0.000 0.291 66 G HA3 0.461 4.421 3.960 -0.000 0.000 0.291 66 G C -1.879 173.186 174.900 0.275 0.000 1.471 66 G CA -0.444 44.747 45.100 0.152 0.000 0.798 66 G HN -0.046 nan 8.290 nan 0.000 0.504 67 F N -1.241 118.791 119.950 0.136 0.000 2.686 67 F HA 0.932 5.459 4.527 -0.000 0.000 0.311 67 F C -0.562 175.317 175.800 0.132 0.000 1.128 67 F CA -1.217 56.868 58.000 0.142 0.000 0.946 67 F CB 1.564 40.694 39.000 0.216 0.000 1.336 67 F HN 1.207 nan 8.300 nan 0.000 0.457 68 A N 1.200 124.198 122.820 0.297 0.000 2.422 68 A HA 0.754 5.074 4.320 -0.000 0.000 0.302 68 A C -0.796 177.066 177.584 0.465 0.000 1.041 68 A CA -0.347 51.813 52.037 0.205 0.000 0.708 68 A CB 1.226 20.271 19.000 0.076 0.000 1.257 68 A HN 1.231 nan 8.150 nan 0.000 0.414 69 T N -0.130 114.679 114.554 0.425 0.000 2.859 69 T HA 0.777 5.127 4.350 -0.000 0.000 0.281 69 T C -0.558 174.338 174.700 0.327 0.000 1.005 69 T CA -0.400 61.903 62.100 0.338 0.000 1.025 69 T CB 0.842 69.874 68.868 0.273 0.000 0.977 69 T HN 1.410 nan 8.240 nan 0.000 0.458 70 Y N -1.315 119.041 120.300 0.093 0.000 2.625 70 Y HA 0.849 5.399 4.550 -0.000 0.000 0.338 70 Y C -0.591 175.352 175.900 0.072 0.000 1.123 70 Y CA -1.230 56.923 58.100 0.088 0.000 1.046 70 Y CB 1.442 39.929 38.460 0.046 0.000 1.299 70 Y HN 0.862 nan 8.280 nan 0.000 0.464 71 T N 1.631 116.278 114.554 0.155 0.000 2.843 71 T HA 0.756 5.106 4.350 -0.000 0.000 0.302 71 T C -1.365 173.414 174.700 0.130 0.000 1.232 71 T CA -0.570 61.562 62.100 0.053 0.000 1.009 71 T CB 1.197 70.085 68.868 0.033 0.000 1.254 71 T HN 0.742 nan 8.240 nan 0.000 0.504 75 P HA 0.906 nan 4.420 nan 0.000 0.282 75 P C -1.620 175.752 177.300 0.119 0.000 1.287 75 P CA -0.545 62.696 63.100 0.235 0.000 0.792 75 P CB 1.510 33.298 31.700 0.147 0.000 1.163 76 A N -0.255 122.633 122.820 0.113 0.000 2.610 76 A HA 0.638 4.958 4.320 -0.000 0.000 0.291 76 A C -2.994 174.629 177.584 0.064 0.000 1.086 76 A CA -1.219 50.849 52.037 0.052 0.000 0.677 76 A CB 0.440 19.440 19.000 -0.000 0.000 1.278 76 A HN 0.411 nan 8.150 nan 0.000 0.414 77 P HA 0.271 nan 4.420 nan 0.000 0.269 77 P C -0.551 176.778 177.300 0.048 0.000 1.217 77 P CA 0.398 63.523 63.100 0.041 0.000 0.783 77 P CB 0.164 31.880 31.700 0.027 0.000 0.898 78 K N 0.916 121.343 120.400 0.045 0.000 3.117 78 K HA -0.181 4.139 4.320 -0.000 0.000 0.269 78 K C -0.211 176.426 176.600 0.063 0.000 1.098 78 K CA 0.165 56.479 56.287 0.046 0.000 0.785 78 K CB -2.047 30.476 32.500 0.039 0.000 1.242 78 K HN 0.432 nan 8.250 nan 0.000 0.491 79 L N -0.865 120.403 121.223 0.075 0.000 3.739 79 L HA -0.315 4.025 4.340 -0.000 0.000 0.442 79 L C 0.495 177.448 176.870 0.139 0.000 1.241 79 L CA 1.195 56.093 54.840 0.096 0.000 0.819 79 L CB -2.053 40.045 42.059 0.065 0.000 1.679 79 L HN 0.623 nan 8.230 nan 0.000 0.889 80 S N -2.003 113.794 115.700 0.163 0.000 2.740 80 S HA 0.900 5.370 4.470 -0.000 0.000 0.300 80 S C 0.107 174.815 174.600 0.180 0.000 1.147 80 S CA -0.200 58.109 58.200 0.182 0.000 0.871 80 S CB 2.183 65.440 63.200 0.096 0.000 1.173 80 S HN 0.262 nan 8.310 nan 0.000 0.510 81 G N -0.802 108.011 108.800 0.022 0.000 2.462 81 G HA2 0.580 4.540 3.960 -0.000 0.000 0.319 81 G HA3 0.580 4.540 3.960 -0.000 0.000 0.319 81 G C -1.001 173.725 174.900 -0.290 0.000 1.171 81 G CA -0.649 44.135 45.100 -0.527 0.000 0.920 81 G HN 0.836 nan 8.290 nan 0.000 0.499 87 D N 0.399 120.901 120.400 0.170 0.000 2.819 87 D HA 0.350 4.990 4.640 -0.000 0.000 0.232 87 D C -1.471 174.803 176.300 -0.043 0.000 1.160 87 D CA -0.504 53.553 54.000 0.095 0.000 0.858 87 D CB 2.366 43.251 40.800 0.142 0.000 1.610 87 D HN 0.103 nan 8.370 nan 0.000 0.481 88 L N 2.852 124.016 121.223 -0.099 0.000 2.349 88 L HA 0.635 4.975 4.340 -0.000 0.000 0.278 88 L C -1.943 174.774 176.870 -0.256 0.000 0.996 88 L CA -0.554 54.160 54.840 -0.210 0.000 0.825 88 L CB 1.326 43.311 42.059 -0.124 0.000 1.243 88 L HN 0.274 nan 8.230 nan 0.000 0.412 89 F N 5.261 124.815 119.950 -0.660 0.000 2.557 89 F HA 0.756 5.283 4.527 -0.000 0.000 0.316 89 F C -1.409 174.138 175.800 -0.421 0.000 1.141 89 F CA -0.577 57.073 58.000 -0.583 0.000 0.922 89 F CB 1.928 40.512 39.000 -0.693 0.000 1.194 89 F HN 0.208 nan 8.300 nan 0.000 0.443 90 V N 4.741 124.086 119.914 -0.949 0.000 2.487 90 V HA 0.358 4.478 4.120 -0.000 0.000 0.298 90 V C -0.021 175.582 176.094 -0.819 0.000 1.028 90 V CA -0.947 60.972 62.300 -0.635 0.000 0.860 90 V CB 1.619 33.162 31.823 -0.466 0.000 0.991 90 V HN 0.831 nan 8.190 nan 0.000 0.427 91 S N 2.976 118.459 115.700 -0.361 0.000 2.558 91 S HA 0.006 4.476 4.470 -0.000 0.000 0.288 91 S C 1.690 176.155 174.600 -0.226 0.000 1.318 91 S CA 0.297 58.388 58.200 -0.183 0.000 1.056 91 S CB 0.833 64.052 63.200 0.031 0.000 0.853 91 S HN 1.210 nan 8.310 nan 0.000 0.505 92 S N 2.950 118.553 115.700 -0.161 0.000 2.442 92 S HA -0.120 4.350 4.470 -0.000 0.000 0.236 92 S C 1.670 176.225 174.600 -0.075 0.000 1.007 92 S CA 1.202 59.330 58.200 -0.120 0.000 0.965 92 S CB -0.729 62.444 63.200 -0.046 0.000 0.773 92 S HN 0.978 nan 8.310 nan 0.000 0.504 93 S N 0.336 116.011 115.700 -0.043 0.000 2.631 93 S HA 0.588 5.058 4.470 -0.000 0.000 0.217 93 S C 0.972 175.553 174.600 -0.032 0.000 0.958 93 S CA -0.010 58.177 58.200 -0.022 0.000 0.920 93 S CB 0.059 63.264 63.200 0.008 0.000 0.776 93 S HN 0.814 nan 8.310 nan 0.000 0.517 94 A N 0.976 123.757 122.820 -0.066 0.000 2.605 94 A HA 0.435 4.755 4.320 -0.000 0.000 0.292 94 A C 0.326 177.847 177.584 -0.106 0.000 1.055 94 A CA -0.694 51.301 52.037 -0.069 0.000 0.969 94 A CB 0.338 19.302 19.000 -0.060 0.000 1.236 94 A HN 0.234 nan 8.150 nan 0.000 0.534 95 R N -0.446 119.982 120.500 -0.120 0.000 2.641 95 R HA 0.434 4.774 4.340 -0.000 0.000 0.269 95 R C 1.234 177.470 176.300 -0.106 0.000 1.074 95 R CA 0.702 56.716 56.100 -0.143 0.000 1.133 95 R CB 0.044 30.255 30.300 -0.148 0.000 1.029 95 R HN 1.048 nan 8.270 nan 0.000 0.488 96 G N 1.186 109.918 108.800 -0.113 0.000 2.176 96 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.253 96 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.253 96 G C 0.454 175.316 174.900 -0.064 0.000 0.979 96 G CA 0.432 45.484 45.100 -0.080 0.000 0.641 96 G HN 0.560 nan 8.290 nan 0.000 0.530 97 K N 0.269 120.626 120.400 -0.073 0.000 2.397 97 K HA 0.445 4.765 4.320 -0.000 0.000 0.202 97 K C 1.655 178.224 176.600 -0.053 0.000 1.022 97 K CA 0.210 56.465 56.287 -0.054 0.000 1.141 97 K CB 0.509 32.979 32.500 -0.050 0.000 0.857 97 K HN 1.208 nan 8.250 nan 0.000 0.514 98 G N 1.988 110.748 108.800 -0.066 0.000 2.249 98 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.273 98 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.273 98 G C 0.681 175.548 174.900 -0.055 0.000 1.036 98 G CA 0.292 45.363 45.100 -0.050 0.000 0.824 98 G HN 0.359 nan 8.290 nan 0.000 0.504 99 I N 0.248 120.763 120.570 -0.093 0.000 2.286 99 I HA -0.021 4.148 4.170 -0.000 0.000 0.245 99 I C 2.991 179.048 176.117 -0.099 0.000 1.104 99 I CA 1.475 62.722 61.300 -0.088 0.000 1.397 99 I CB -0.423 37.516 38.000 -0.101 0.000 1.072 99 I HN 0.305 nan 8.210 nan 0.000 0.417 100 G N 1.285 109.985 108.800 -0.167 0.000 2.491 100 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.218 100 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.218 100 G C 1.634 176.529 174.900 -0.007 0.000 1.180 100 G CA 0.943 45.938 45.100 -0.175 0.000 0.774 100 G HN 0.271 nan 8.290 nan 0.000 0.562 101 L N 0.360 121.638 121.223 0.093 0.000 2.042 101 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 101 L C 2.781 179.692 176.870 0.068 0.000 1.076 101 L CA 2.547 57.489 54.840 0.170 0.000 0.749 101 L CB -0.782 41.393 42.059 0.193 0.000 0.893 101 L HN 0.310 nan 8.230 nan 0.000 0.432 102 Q N -0.285 119.541 119.800 0.044 0.000 2.096 102 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 102 Q C 1.019 177.078 176.000 0.099 0.000 0.982 102 Q CA 1.329 57.175 55.803 0.072 0.000 0.850 102 Q CB -0.370 28.399 28.738 0.053 0.000 0.901 102 Q HN 0.556 nan 8.270 nan 0.000 0.422 106 H N 1.860 120.880 119.070 -0.082 0.000 2.321 106 H HA 0.010 4.566 4.556 -0.000 0.000 0.300 106 H C 2.163 177.398 175.328 -0.156 0.000 1.087 106 H CA 1.743 57.733 56.048 -0.097 0.000 1.319 106 H CB 0.133 29.841 29.762 -0.090 0.000 1.379 106 H HN 0.050 nan 8.280 nan 0.000 0.501 107 L N 0.262 121.428 121.223 -0.096 0.000 2.012 107 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 107 L C 3.011 179.791 176.870 -0.152 0.000 1.073 107 L CA 1.072 55.770 54.840 -0.238 0.000 0.748 107 L CB -0.625 41.279 42.059 -0.259 0.000 0.891 107 L HN 0.235 nan 8.230 nan 0.000 0.431 108 A N -0.492 122.268 122.820 -0.101 0.000 1.908 108 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 108 A C 2.352 179.909 177.584 -0.045 0.000 1.181 108 A CA 2.502 54.503 52.037 -0.060 0.000 0.627 108 A CB -0.939 18.032 19.000 -0.049 0.000 0.818 108 A HN 0.426 nan 8.150 nan 0.000 0.445 109 T N 0.188 114.703 114.554 -0.064 0.000 2.777 109 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 109 T C 1.779 176.483 174.700 0.007 0.000 1.040 109 T CA 1.418 63.491 62.100 -0.045 0.000 1.141 109 T CB -0.389 68.420 68.868 -0.099 0.000 0.868 109 T HN 0.456 nan 8.240 nan 0.000 0.444 110 I N 1.447 122.000 120.570 -0.029 0.000 2.179 110 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 110 I C 2.963 179.106 176.117 0.043 0.000 1.088 110 I CA 1.070 62.357 61.300 -0.022 0.000 1.357 110 I CB -0.590 37.282 38.000 -0.213 0.000 1.051 110 I HN 0.179 nan 8.210 nan 0.000 0.409 111 A N 1.850 124.666 122.820 -0.007 0.000 1.873 111 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 111 A C 2.322 179.962 177.584 0.093 0.000 1.193 111 A CA 2.311 54.372 52.037 0.040 0.000 0.629 111 A CB -1.061 17.947 19.000 0.012 0.000 0.826 111 A HN 0.635 nan 8.150 nan 0.000 0.447 112 I N -2.213 118.400 120.570 0.071 0.000 2.761 112 I HA -0.066 4.104 4.170 -0.000 0.000 0.261 112 I C 1.913 178.081 176.117 0.084 0.000 1.198 112 I CA 1.805 63.145 61.300 0.065 0.000 1.482 112 I CB -0.689 37.331 38.000 0.034 0.000 1.100 112 I HN 0.316 nan 8.210 nan 0.000 0.445 113 T N -2.806 111.830 114.554 0.136 0.000 3.100 113 T HA 0.062 4.412 4.350 -0.000 0.000 0.253 113 T C 0.598 175.315 174.700 0.028 0.000 1.118 113 T CA 0.441 62.597 62.100 0.094 0.000 1.058 113 T CB -0.525 68.403 68.868 0.099 0.000 0.953 113 T HN 0.497 nan 8.240 nan 0.000 0.515 114 H N 1.126 120.230 119.070 0.057 0.000 2.505 114 H HA 0.442 4.998 4.556 -0.000 0.000 0.260 114 H C 0.500 175.888 175.328 0.100 0.000 1.168 114 H CA -0.967 55.133 56.048 0.087 0.000 0.945 114 H CB -0.258 29.568 29.762 0.107 0.000 1.800 114 H HN 0.192 nan 8.280 nan 0.000 0.586 115 N N -0.087 118.701 118.700 0.147 0.000 2.725 115 N HA -0.203 4.536 4.740 -0.000 0.000 0.249 115 N C -1.215 174.366 175.510 0.119 0.000 1.103 115 N CA 0.559 53.685 53.050 0.126 0.000 0.707 115 N CB -1.609 36.965 38.487 0.146 0.000 1.043 115 N HN 0.382 nan 8.380 nan 0.000 0.553 116 C N 0.324 119.683 119.300 0.098 0.000 2.341 116 C HA 0.405 4.865 4.460 -0.000 0.000 0.338 116 C C 1.336 176.351 174.990 0.041 0.000 1.257 116 C CA -0.754 58.293 59.018 0.048 0.000 1.883 116 C CB 1.780 29.538 27.740 0.030 0.000 2.334 116 C HN 0.355 nan 8.230 nan 0.000 0.524 117 Q N 0.915 120.732 119.800 0.028 0.000 2.282 117 Q HA 0.200 4.540 4.340 -0.000 0.000 0.206 117 Q C 0.175 176.188 176.000 0.022 0.000 0.878 117 Q CA 0.446 56.264 55.803 0.026 0.000 0.944 117 Q CB 0.418 29.171 28.738 0.025 0.000 1.100 117 Q HN 0.707 nan 8.270 nan 0.000 0.509 118 R N 0.319 120.832 120.500 0.022 0.000 2.725 118 R HA 0.595 4.935 4.340 -0.000 0.000 0.277 118 R C -1.321 175.009 176.300 0.050 0.000 0.987 118 R CA -0.888 55.230 56.100 0.030 0.000 0.901 118 R CB 1.874 32.187 30.300 0.021 0.000 1.207 118 R HN -0.086 nan 8.270 nan 0.000 0.463 119 L N 1.867 123.141 121.223 0.085 0.000 2.372 119 L HA 0.529 4.869 4.340 -0.000 0.000 0.274 119 L C -1.529 175.479 176.870 0.231 0.000 0.988 119 L CA -0.272 54.652 54.840 0.140 0.000 0.833 119 L CB 1.464 43.597 42.059 0.124 0.000 1.236 119 L HN 0.526 nan 8.230 nan 0.000 0.410 120 D N 3.919 124.421 120.400 0.170 0.000 2.350 120 D HA 0.789 5.429 4.640 -0.000 0.000 0.238 120 D C -1.248 175.014 176.300 -0.063 0.000 0.989 120 D CA 0.436 54.444 54.000 0.013 0.000 0.921 120 D CB 1.663 42.475 40.800 0.020 0.000 1.297 120 D HN 0.599 nan 8.370 nan 0.000 0.490 121 W N -1.136 119.848 121.300 -0.528 0.000 2.929 121 W HA 0.487 5.147 4.660 -0.000 0.000 0.363 121 W C -1.501 174.804 176.519 -0.357 0.000 1.168 121 W CA -0.998 55.928 57.345 -0.698 0.000 1.163 121 W CB 0.177 29.316 29.460 -0.534 0.000 1.455 121 W HN 0.401 nan 8.180 nan 0.000 0.568 122 T N -0.249 114.268 114.554 -0.061 0.000 2.932 122 T HA 0.900 5.250 4.350 -0.000 0.000 0.289 122 T C -0.596 174.156 174.700 0.085 0.000 1.039 122 T CA -0.177 61.890 62.100 -0.055 0.000 1.024 122 T CB 1.703 70.584 68.868 0.021 0.000 1.090 122 T HN 1.534 nan 8.240 nan 0.000 0.496 123 A N 1.186 124.036 122.820 0.050 0.000 2.485 123 A HA 0.801 5.121 4.320 -0.000 0.000 0.292 123 A C -0.904 176.715 177.584 0.057 0.000 1.147 123 A CA -0.929 51.208 52.037 0.167 0.000 0.750 123 A CB 1.318 20.516 19.000 0.329 0.000 1.331 123 A HN 0.767 nan 8.150 nan 0.000 0.419 124 E N 0.872 121.116 120.200 0.074 0.000 2.197 124 E HA 0.282 4.632 4.350 -0.000 0.000 0.281 124 E C 0.886 177.508 176.600 0.037 0.000 0.995 124 E CA 0.195 56.609 56.400 0.024 0.000 0.808 124 E CB 1.534 31.249 29.700 0.025 0.000 1.093 124 E HN 0.675 nan 8.360 nan 0.000 0.394 125 S N 0.903 116.608 115.700 0.009 0.000 2.507 125 S HA -0.143 4.327 4.470 -0.000 0.000 0.235 125 S C 1.420 176.030 174.600 0.018 0.000 0.988 125 S CA 1.340 59.548 58.200 0.014 0.000 0.944 125 S CB -0.447 62.750 63.200 -0.004 0.000 0.762 125 S HN 0.524 nan 8.310 nan 0.000 0.526 126 T N -1.179 113.385 114.554 0.017 0.000 3.129 126 T HA 0.186 4.536 4.350 -0.000 0.000 0.251 126 T C 0.499 175.219 174.700 0.033 0.000 1.117 126 T CA -0.100 62.011 62.100 0.019 0.000 1.034 126 T CB -0.678 68.197 68.868 0.012 0.000 0.968 126 T HN 0.560 nan 8.240 nan 0.000 0.526 127 N N 1.394 120.125 118.700 0.052 0.000 2.813 127 N HA 0.241 4.981 4.740 -0.000 0.000 0.282 127 N C -2.272 173.277 175.510 0.065 0.000 1.748 127 N CA -1.838 51.254 53.050 0.070 0.000 0.860 127 N CB 1.259 39.814 38.487 0.113 0.000 1.204 127 N HN 0.024 nan 8.380 nan 0.000 0.490 128 P HA -0.155 nan 4.420 nan 0.000 0.217 128 P C 1.562 178.886 177.300 0.040 0.000 1.148 128 P CA 1.444 64.569 63.100 0.041 0.000 0.828 128 P CB 0.067 31.782 31.700 0.025 0.000 0.783 129 T N -3.325 111.245 114.554 0.027 0.000 2.951 129 T HA 0.021 4.371 4.350 -0.000 0.000 0.268 129 T C 1.850 176.550 174.700 -0.000 0.000 1.073 129 T CA 1.007 63.114 62.100 0.010 0.000 1.134 129 T CB -0.919 67.941 68.868 -0.012 0.000 0.884 129 T HN 0.014 nan 8.240 nan 0.000 0.479 130 A N 1.835 124.657 122.820 0.003 0.000 1.873 130 A HA 0.294 4.614 4.320 -0.000 0.000 0.215 130 A C 2.743 180.306 177.584 -0.035 0.000 1.186 130 A CA 1.518 53.514 52.037 -0.069 0.000 0.616 130 A CB -1.599 17.443 19.000 0.069 0.000 0.823 130 A HN 0.598 nan 8.150 nan 0.000 0.442 131 G N -0.405 108.482 108.800 0.146 0.000 2.422 131 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 131 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 131 G C 1.684 176.666 174.900 0.137 0.000 1.146 131 G CA 1.181 46.415 45.100 0.224 0.000 0.769 131 G HN 0.567 nan 8.290 nan 0.000 0.547 132 K N -0.587 119.859 120.400 0.076 0.000 2.026 132 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 132 K C 2.133 178.763 176.600 0.051 0.000 1.048 132 K CA 1.210 57.530 56.287 0.055 0.000 0.929 132 K CB -0.348 32.178 32.500 0.043 0.000 0.713 132 K HN 0.313 nan 8.250 nan 0.000 0.439 133 F N 0.958 120.836 119.950 -0.121 0.000 2.095 133 F HA -0.288 4.239 4.527 -0.000 0.000 0.298 133 F C 1.789 177.548 175.800 -0.068 0.000 1.104 133 F CA 1.521 59.418 58.000 -0.170 0.000 1.232 133 F CB -0.513 38.286 39.000 -0.334 0.000 0.987 133 F HN 0.001 nan 8.300 nan 0.000 0.475 134 Y N 0.928 121.139 120.300 -0.147 0.000 2.128 134 Y HA -0.193 4.357 4.550 -0.000 0.000 0.284 134 Y C 2.468 178.301 175.900 -0.112 0.000 1.154 134 Y CA 1.503 59.517 58.100 -0.142 0.000 1.149 134 Y CB -1.151 37.449 38.460 0.233 0.000 0.976 134 Y HN -0.031 nan 8.280 nan 0.000 0.505 135 K N 0.225 120.685 120.400 0.098 0.000 2.063 135 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 135 K C 2.304 178.890 176.600 -0.024 0.000 1.048 135 K CA 1.553 57.859 56.287 0.031 0.000 0.928 135 K CB -1.078 31.439 32.500 0.028 0.000 0.713 135 K HN 0.441 nan 8.250 nan 0.000 0.442 136 S N 1.231 116.892 115.700 -0.064 0.000 2.447 136 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 136 S C 1.812 176.345 174.600 -0.112 0.000 1.006 136 S CA 0.913 59.070 58.200 -0.072 0.000 0.957 136 S CB -0.613 62.558 63.200 -0.047 0.000 0.773 136 S HN 0.443 nan 8.310 nan 0.000 0.507 137 I N -3.045 117.408 120.570 -0.195 0.000 3.875 137 I HA 0.595 4.765 4.170 -0.000 0.000 0.329 137 I C 1.327 177.402 176.117 -0.070 0.000 1.295 137 I CA 0.114 61.315 61.300 -0.166 0.000 1.129 137 I CB -0.245 37.575 38.000 -0.300 0.000 1.008 137 I HN 0.347 nan 8.210 nan 0.000 0.413 138 G N 1.316 110.094 108.800 -0.037 0.000 2.163 138 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.213 138 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.213 138 G C 0.346 175.257 174.900 0.018 0.000 0.991 138 G CA -0.182 44.913 45.100 -0.008 0.000 0.653 138 G HN 0.842 nan 8.290 nan 0.000 0.518 139 A N 0.153 123.003 122.820 0.051 0.000 2.371 139 A HA 0.745 5.065 4.320 -0.000 0.000 0.257 139 A C 0.729 178.295 177.584 -0.030 0.000 1.089 139 A CA 0.800 52.872 52.037 0.059 0.000 0.794 139 A CB 0.595 19.706 19.000 0.185 0.000 1.029 139 A HN 1.017 nan 8.150 nan 0.000 0.488 140 S N 0.530 116.176 115.700 -0.091 0.000 2.508 140 S HA 0.432 4.902 4.470 -0.000 0.000 0.284 140 S C -0.331 174.168 174.600 -0.169 0.000 1.192 140 S CA -0.442 57.696 58.200 -0.103 0.000 1.070 140 S CB 1.017 64.166 63.200 -0.084 0.000 1.004 140 S HN 0.671 nan 8.310 nan 0.000 0.493 141 L N 4.656 125.804 121.223 -0.126 0.000 2.319 141 L HA 0.392 4.732 4.340 -0.000 0.000 0.280 141 L C -0.771 176.027 176.870 -0.119 0.000 1.099 141 L CA -0.001 54.754 54.840 -0.142 0.000 0.828 141 L CB 0.159 42.166 42.059 -0.087 0.000 1.150 141 L HN 0.477 nan 8.230 nan 0.000 0.442 142 I N 6.474 126.961 120.570 -0.138 0.000 2.268 142 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 142 I C 1.312 177.389 176.117 -0.066 0.000 1.125 142 I CA 0.172 61.415 61.300 -0.095 0.000 1.236 142 I CB 0.091 38.031 38.000 -0.100 0.000 1.469 142 I HN 0.748 nan 8.210 nan 0.000 0.512 143 R N 2.951 123.420 120.500 -0.050 0.000 2.148 143 R HA -0.091 4.249 4.340 -0.000 0.000 0.227 143 R C 1.194 177.479 176.300 -0.025 0.000 1.103 143 R CA 0.956 57.034 56.100 -0.037 0.000 0.983 143 R CB 0.171 30.453 30.300 -0.030 0.000 0.874 143 R HN 0.561 nan 8.270 nan 0.000 0.451 144 E N 0.812 121.000 120.200 -0.020 0.000 2.418 144 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 144 E C 0.097 176.697 176.600 0.000 0.000 1.026 144 E CA 0.420 56.816 56.400 -0.008 0.000 0.862 144 E CB 0.120 29.817 29.700 -0.005 0.000 0.799 144 E HN -0.025 nan 8.360 nan 0.000 0.518 145 K N 2.041 122.437 120.400 -0.006 0.000 2.379 145 K HA 0.072 4.392 4.320 -0.000 0.000 0.284 145 K C -0.662 175.944 176.600 0.009 0.000 1.044 145 K CA 0.319 56.612 56.287 0.009 0.000 0.974 145 K CB 0.539 33.044 32.500 0.008 0.000 0.962 145 K HN -0.045 nan 8.250 nan 0.000 0.474 146 E N 2.695 122.904 120.200 0.016 0.000 2.171 146 E HA 0.136 4.486 4.350 -0.000 0.000 0.271 146 E C -1.303 175.229 176.600 -0.113 0.000 0.916 146 E CA -0.868 55.492 56.400 -0.066 0.000 0.774 146 E CB 1.239 30.915 29.700 -0.041 0.000 1.128 146 E HN 0.398 nan 8.360 nan 0.000 0.403 147 Y N 3.079 123.192 120.300 -0.312 0.000 2.353 147 Y HA 0.274 4.824 4.550 -0.000 0.000 0.340 147 Y C -1.313 174.354 175.900 -0.388 0.000 0.972 147 Y CA -0.485 57.482 58.100 -0.222 0.000 1.157 147 Y CB 0.387 38.776 38.460 -0.118 0.000 1.157 147 Y HN 0.478 nan 8.280 nan 0.000 0.495 148 Y N 4.509 124.751 120.300 -0.097 0.000 2.528 148 Y HA 0.700 5.250 4.550 -0.000 0.000 0.335 148 Y C -0.149 175.715 175.900 -0.061 0.000 1.093 148 Y CA -1.002 57.059 58.100 -0.065 0.000 1.134 148 Y CB 1.865 40.254 38.460 -0.119 0.000 1.253 148 Y HN 0.480 nan 8.280 nan 0.000 0.478 149 R N 1.537 122.093 120.500 0.094 0.000 2.536 149 R HA 0.442 4.782 4.340 -0.000 0.000 0.269 149 R C -2.464 173.785 176.300 -0.086 0.000 1.113 149 R CA -0.513 55.628 56.100 0.068 0.000 0.948 149 R CB 0.898 31.285 30.300 0.145 0.000 1.237 149 R HN 0.578 nan 8.270 nan 0.000 0.441 150 F N 3.001 123.000 119.950 0.081 0.000 2.443 150 F HA 0.417 4.944 4.527 -0.000 0.000 0.335 150 F C 0.095 175.928 175.800 0.055 0.000 1.104 150 F CA -0.141 57.894 58.000 0.058 0.000 1.013 150 F CB 1.842 40.863 39.000 0.036 0.000 1.136 150 F HN 0.531 nan 8.300 nan 0.000 0.470 151 E N 1.144 121.487 120.200 0.239 0.000 2.413 151 E HA 0.666 5.016 4.350 -0.000 0.000 0.277 151 E C 0.331 177.003 176.600 0.120 0.000 0.958 151 E CA -0.862 55.629 56.400 0.151 0.000 0.779 151 E CB 1.717 31.482 29.700 0.108 0.000 1.278 151 E HN 0.746 nan 8.360 nan 0.000 0.456 152 G N 2.693 111.541 108.800 0.081 0.000 2.690 152 G HA2 -0.491 3.469 3.960 -0.000 0.000 0.334 152 G HA3 -0.491 3.469 3.960 -0.000 0.000 0.334 152 G C 0.678 175.612 174.900 0.057 0.000 1.250 152 G CA 0.983 46.117 45.100 0.057 0.000 0.994 152 G HN 0.777 nan 8.290 nan 0.000 0.549 153 N N 1.270 120.003 118.700 0.055 0.000 2.106 153 N HA -0.039 4.701 4.740 -0.000 0.000 0.188 153 N C 2.475 178.027 175.510 0.069 0.000 1.029 153 N CA 1.116 54.196 53.050 0.049 0.000 0.848 153 N CB -0.424 38.088 38.487 0.042 0.000 1.007 153 N HN 0.666 nan 8.380 nan 0.000 0.423 154 G N 1.706 110.577 108.800 0.119 0.000 2.475 154 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 154 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 154 G C 1.492 176.492 174.900 0.166 0.000 1.125 154 G CA 0.482 45.704 45.100 0.204 0.000 0.755 154 G HN 0.137 nan 8.290 nan 0.000 0.565 155 L N 0.986 122.287 121.223 0.131 0.000 2.044 155 L HA 0.097 4.437 4.340 -0.000 0.000 0.205 155 L C 2.299 179.140 176.870 -0.049 0.000 1.075 155 L CA 1.577 56.430 54.840 0.021 0.000 0.747 155 L CB -0.667 41.433 42.059 0.069 0.000 0.903 155 L HN 0.081 nan 8.230 nan 0.000 0.435 156 N N 0.003 118.698 118.700 -0.009 0.000 2.166 156 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 156 N C 1.723 177.210 175.510 -0.039 0.000 1.019 156 N CA 1.406 54.442 53.050 -0.023 0.000 0.856 156 N CB -0.085 38.399 38.487 -0.004 0.000 0.993 156 N HN 0.474 nan 8.380 nan 0.000 0.426 157 K N 0.575 120.957 120.400 -0.029 0.000 2.025 157 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 157 K C 1.994 178.543 176.600 -0.085 0.000 1.049 157 K CA 0.514 56.780 56.287 -0.035 0.000 0.933 157 K CB -0.301 32.201 32.500 0.002 0.000 0.714 157 K HN -0.009 nan 8.250 nan 0.000 0.438 158 L N 1.407 122.529 121.223 -0.169 0.000 2.043 158 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 158 L C 2.199 178.949 176.870 -0.201 0.000 1.075 158 L CA 2.007 56.674 54.840 -0.288 0.000 0.752 158 L CB -0.631 41.023 42.059 -0.675 0.000 0.891 158 L HN 0.174 nan 8.230 nan 0.000 0.432 159 A N -1.029 121.695 122.820 -0.161 0.000 1.929 159 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 159 A C 2.443 179.981 177.584 -0.077 0.000 1.176 159 A CA 1.646 53.616 52.037 -0.111 0.000 0.628 159 A CB -0.509 18.438 19.000 -0.088 0.000 0.816 159 A HN 0.524 nan 8.150 nan 0.000 0.444 160 K N -0.103 120.257 120.400 -0.066 0.000 2.098 160 K HA 0.044 4.364 4.320 -0.000 0.000 0.203 160 K C 0.883 177.458 176.600 -0.041 0.000 1.051 160 K CA 0.785 57.045 56.287 -0.045 0.000 0.957 160 K CB -0.110 32.370 32.500 -0.033 0.000 0.738 160 K HN 0.386 nan 8.250 nan 0.000 0.447 161 S N 0.000 115.672 115.700 -0.046 0.000 2.498 161 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 161 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 161 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 161 S HN 0.000 nan 8.310 nan 0.000 0.517