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 3eng_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADGRSTRYWD ccKPScGWAK KAPVNQPVFS cNANFQRITD FDAKSGcEPG DATA SEQUENCE GVAYScADQT PWAVNDDFAL GFAATSIAGS NEAGWccAcY ELTFTSGPVA DATA SEQUENCE GKKMVVQSTS TGGDLGSNHF DLNIPGGGVG IFDGcTPQFG GLPGQRYGGI DATA SEQUENCE SSRNEcDRFP DALKPGcYWR FDWFKNADNP SFSFRQVQcP AELVARTGcR DATA SEQUENCE RNDDGNFPAV QIP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.481 177.584 -0.172 0.000 1.274 1 A CA 0.000 51.859 52.037 -0.297 0.000 0.836 1 A CB 0.000 18.788 19.000 -0.352 0.000 0.831 2 D N -0.260 120.141 120.400 0.003 0.000 2.269 2 D HA 0.706 5.343 4.640 -0.005 0.000 0.244 2 D C 0.254 176.550 176.300 -0.007 0.000 0.992 2 D CA 0.482 54.483 54.000 0.001 0.000 0.894 2 D CB 2.130 42.890 40.800 -0.066 0.000 1.248 2 D HN 1.007 nan 8.370 nan 0.000 0.468 3 G N -0.187 108.345 108.800 -0.446 0.000 2.788 3 G HA2 0.682 4.640 3.960 -0.005 0.000 0.293 3 G HA3 0.682 4.640 3.960 -0.005 0.000 0.293 3 G C -1.304 173.033 174.900 -0.939 0.000 1.392 3 G CA -0.932 43.780 45.100 -0.646 0.000 0.810 3 G HN 0.479 nan 8.290 nan 0.000 0.508 4 R N -1.096 119.113 120.500 -0.485 0.000 2.686 4 R HA 0.758 5.095 4.340 -0.005 0.000 0.283 4 R C -0.635 175.764 176.300 0.165 0.000 0.978 4 R CA -0.628 55.347 56.100 -0.209 0.000 0.897 4 R CB 1.973 32.152 30.300 -0.202 0.000 1.192 4 R HN 0.722 nan 8.270 nan 0.000 0.457 5 S N 0.779 116.671 115.700 0.320 0.000 2.607 5 S HA 0.749 5.216 4.470 -0.005 0.000 0.303 5 S C -0.116 174.665 174.600 0.301 0.000 1.086 5 S CA -0.328 58.157 58.200 0.474 0.000 0.995 5 S CB 2.045 65.628 63.200 0.639 0.000 1.084 5 S HN 0.860 nan 8.310 nan 0.000 0.507 6 T N -1.398 113.390 114.554 0.390 0.000 2.696 6 T HA 0.801 5.148 4.350 -0.005 0.000 0.291 6 T C -0.953 173.973 174.700 0.377 0.000 1.095 6 T CA -1.259 61.053 62.100 0.353 0.000 1.026 6 T CB 1.192 70.295 68.868 0.391 0.000 1.390 6 T HN 1.071 nan 8.240 nan 0.000 0.513 7 R N -0.234 120.479 120.500 0.355 0.000 2.771 7 R HA 0.807 5.145 4.340 -0.005 0.000 0.274 7 R C -1.746 174.808 176.300 0.423 0.000 0.987 7 R CA -1.042 55.278 56.100 0.367 0.000 0.908 7 R CB 1.594 32.082 30.300 0.314 0.000 1.213 7 R HN 0.934 nan 8.270 nan 0.000 0.468 8 Y N -0.831 119.598 120.300 0.215 0.000 2.656 8 Y HA 0.674 5.221 4.550 -0.005 0.000 0.334 8 Y C -2.242 173.849 175.900 0.318 0.000 1.179 8 Y CA -1.744 56.478 58.100 0.203 0.000 1.050 8 Y CB 1.976 40.505 38.460 0.114 0.000 1.308 8 Y HN 0.816 nan 8.280 nan 0.000 0.456 9 W N 5.013 126.211 121.300 -0.170 0.000 3.028 9 W HA 0.232 4.889 4.660 -0.005 0.000 0.315 9 W C -1.408 175.105 176.519 -0.010 0.000 1.062 9 W CA -0.480 56.689 57.345 -0.293 0.000 1.226 9 W CB 1.785 31.174 29.460 -0.118 0.000 1.100 9 W HN 0.900 nan 8.180 nan 0.000 0.364 10 D N 1.465 121.763 120.400 -0.169 0.000 2.398 10 D HA 0.088 4.725 4.640 -0.005 0.000 0.210 10 D C 1.186 177.463 176.300 -0.037 0.000 1.094 10 D CA 0.235 54.256 54.000 0.035 0.000 0.839 10 D CB -0.283 40.614 40.800 0.161 0.000 0.963 10 D HN 0.232 nan 8.370 nan 0.000 0.506 11 c N -0.187 118.237 118.600 -0.293 0.000 4.400 11 c HA -0.212 4.355 4.570 -0.005 0.000 0.275 11 c C 0.793 174.903 174.090 0.033 0.000 1.391 11 c CA -0.488 55.810 56.329 -0.052 0.000 1.816 11 c CB -3.097 39.505 42.510 0.152 0.000 1.404 11 c HN 0.574 nan 8.230 nan 0.000 0.754 12 c N 1.106 119.677 118.600 -0.049 0.000 2.520 12 c HA 0.437 5.004 4.570 -0.005 0.000 0.376 12 c C 0.973 175.008 174.090 -0.092 0.000 1.268 12 c CA -0.387 55.916 56.329 -0.043 0.000 2.414 12 c CB 0.790 43.278 42.510 -0.036 0.000 2.521 12 c HN 0.643 nan 8.230 nan 0.000 0.618 13 K N 3.363 123.680 120.400 -0.139 0.000 2.451 13 K HA 0.106 4.424 4.320 -0.005 0.000 0.280 13 K C -2.052 174.477 176.600 -0.119 0.000 1.020 13 K CA -0.413 55.767 56.287 -0.178 0.000 1.008 13 K CB 0.274 32.600 32.500 -0.290 0.000 0.917 13 K HN 0.434 nan 8.250 nan 0.000 0.478 14 P HA -0.035 nan 4.420 nan 0.000 0.271 14 P C 0.101 177.403 177.300 0.003 0.000 1.218 14 P CA -0.239 62.839 63.100 -0.037 0.000 0.780 14 P CB 1.431 33.111 31.700 -0.033 0.000 0.901 15 S N 0.679 116.437 115.700 0.095 0.000 2.474 15 S HA -0.099 4.368 4.470 -0.005 0.000 0.235 15 S C 1.229 175.965 174.600 0.227 0.000 0.997 15 S CA 0.716 59.049 58.200 0.221 0.000 0.949 15 S CB -1.127 62.180 63.200 0.178 0.000 0.766 15 S HN 0.516 nan 8.310 nan 0.000 0.517 16 c N 1.749 120.423 118.600 0.123 0.000 2.673 16 c HA 0.489 5.057 4.570 -0.005 0.000 0.274 16 c C 2.180 176.287 174.090 0.028 0.000 1.276 16 c CA -0.428 55.957 56.329 0.093 0.000 1.701 16 c CB -1.504 41.059 42.510 0.088 0.000 1.836 16 c HN 0.742 nan 8.230 nan 0.000 0.596 17 G N -0.945 107.831 108.800 -0.040 0.000 3.233 17 G HA2 0.194 4.152 3.960 -0.005 0.000 0.227 17 G HA3 0.194 4.152 3.960 -0.005 0.000 0.227 17 G C -0.082 174.688 174.900 -0.217 0.000 1.175 17 G CA -0.169 44.853 45.100 -0.131 0.000 0.781 17 G HN 0.579 nan 8.290 nan 0.000 0.542 18 W N -0.315 121.007 121.300 0.036 0.000 2.578 18 W HA 0.699 5.357 4.660 -0.005 0.000 0.346 18 W C 0.372 176.872 176.519 -0.033 0.000 1.075 18 W CA -1.160 56.201 57.345 0.026 0.000 1.233 18 W CB 1.393 30.851 29.460 -0.002 0.000 1.358 18 W HN 0.091 nan 8.180 nan 0.000 0.574 19 A N 2.274 125.229 122.820 0.224 0.000 2.366 19 A HA 0.360 4.677 4.320 -0.005 0.000 0.249 19 A C 0.740 178.358 177.584 0.057 0.000 1.084 19 A CA -0.089 51.981 52.037 0.054 0.000 0.794 19 A CB 0.207 19.222 19.000 0.025 0.000 1.034 19 A HN 0.797 nan 8.150 nan 0.000 0.491 20 K N -0.629 119.768 120.400 -0.004 0.000 3.230 20 K HA -0.124 4.193 4.320 -0.005 0.000 0.285 20 K C 0.429 177.017 176.600 -0.019 0.000 1.196 20 K CA 1.095 57.372 56.287 -0.016 0.000 0.838 20 K CB -0.998 31.492 32.500 -0.015 0.000 1.262 20 K HN 0.734 nan 8.250 nan 0.000 0.492 21 K N -0.607 119.788 120.400 -0.008 0.000 2.323 21 K HA 0.186 4.504 4.320 -0.005 0.000 0.197 21 K C 0.889 177.452 176.600 -0.061 0.000 1.043 21 K CA 1.068 57.341 56.287 -0.022 0.000 0.997 21 K CB 0.685 33.200 32.500 0.025 0.000 0.807 21 K HN 0.420 nan 8.250 nan 0.000 0.497 22 A N 1.099 123.887 122.820 -0.053 0.000 2.566 22 A HA 0.448 4.765 4.320 -0.005 0.000 0.290 22 A C -2.803 174.753 177.584 -0.046 0.000 1.071 22 A CA -0.969 51.033 52.037 -0.058 0.000 0.658 22 A CB 0.965 19.934 19.000 -0.051 0.000 1.285 22 A HN -0.124 nan 8.150 nan 0.000 0.427 23 P HA 0.387 nan 4.420 nan 0.000 0.238 23 P C -0.398 176.885 177.300 -0.028 0.000 1.794 23 P CA 0.172 63.256 63.100 -0.028 0.000 1.088 23 P CB -0.373 31.319 31.700 -0.013 0.000 1.923 24 V N 0.054 119.939 119.914 -0.048 0.000 3.074 24 V HA 0.478 4.596 4.120 -0.005 0.000 0.314 24 V C 1.372 177.417 176.094 -0.081 0.000 1.117 24 V CA -0.978 61.286 62.300 -0.060 0.000 1.014 24 V CB 1.949 33.725 31.823 -0.079 0.000 1.057 24 V HN 0.172 nan 8.190 nan 0.000 0.438 25 N N 0.674 119.324 118.700 -0.083 0.000 2.188 25 N HA -0.082 4.656 4.740 -0.005 0.000 0.184 25 N C 0.440 175.857 175.510 -0.155 0.000 1.018 25 N CA 1.364 54.359 53.050 -0.091 0.000 0.858 25 N CB 0.087 38.536 38.487 -0.064 0.000 0.989 25 N HN 1.003 nan 8.380 nan 0.000 0.426 26 Q N -0.400 119.263 119.800 -0.227 0.000 2.527 26 Q HA 0.382 4.719 4.340 -0.005 0.000 0.280 26 Q C -3.316 172.405 176.000 -0.465 0.000 0.977 26 Q CA -1.441 54.114 55.803 -0.414 0.000 0.837 26 Q CB 2.325 30.804 28.738 -0.432 0.000 1.454 26 Q HN -0.085 nan 8.270 nan 0.000 0.387 27 P HA 0.087 nan 4.420 nan 0.000 0.273 27 P C -0.599 176.496 177.300 -0.342 0.000 1.250 27 P CA -0.410 62.429 63.100 -0.435 0.000 0.793 27 P CB 0.454 31.917 31.700 -0.394 0.000 1.011 28 V N 1.745 121.576 119.914 -0.138 0.000 2.585 28 V HA -0.037 4.080 4.120 -0.005 0.000 0.296 28 V C 0.568 176.686 176.094 0.041 0.000 1.035 28 V CA 0.395 62.648 62.300 -0.078 0.000 1.084 28 V CB -1.097 30.714 31.823 -0.020 0.000 0.953 28 V HN 0.300 nan 8.190 nan 0.000 0.483 29 F N 3.036 123.082 119.950 0.160 0.000 2.563 29 F HA 0.179 4.703 4.527 -0.005 0.000 0.363 29 F C 1.109 176.895 175.800 -0.024 0.000 1.123 29 F CA 0.728 58.796 58.000 0.113 0.000 1.307 29 F CB 0.409 39.432 39.000 0.038 0.000 1.115 29 F HN 0.477 nan 8.300 nan 0.000 0.592 30 S N 1.069 116.833 115.700 0.107 0.000 2.704 30 S HA 0.736 5.203 4.470 -0.005 0.000 0.305 30 S C -0.857 173.745 174.600 0.005 0.000 1.107 30 S CA -0.632 57.560 58.200 -0.012 0.000 0.993 30 S CB 1.775 64.877 63.200 -0.163 0.000 1.110 30 S HN 0.658 nan 8.310 nan 0.000 0.534 31 c N 2.047 120.669 118.600 0.036 0.000 2.971 31 c HA 0.623 5.191 4.570 -0.005 0.000 0.310 31 c C 0.221 174.360 174.090 0.082 0.000 1.285 31 c CA -1.079 55.287 56.329 0.062 0.000 1.593 31 c CB 1.380 43.995 42.510 0.175 0.000 2.076 31 c HN 1.068 nan 8.230 nan 0.000 0.472 32 N N 1.058 119.787 118.700 0.048 0.000 2.366 32 N HA 0.354 5.091 4.740 -0.005 0.000 0.277 32 N C 0.774 176.305 175.510 0.035 0.000 1.275 32 N CA 0.130 53.227 53.050 0.078 0.000 0.964 32 N CB 0.118 38.612 38.487 0.011 0.000 1.167 32 N HN 0.693 nan 8.380 nan 0.000 0.568 33 A N -0.730 122.081 122.820 -0.015 0.000 2.019 33 A HA -0.188 4.129 4.320 -0.005 0.000 0.219 33 A C 1.593 178.932 177.584 -0.408 0.000 1.164 33 A CA 1.702 53.555 52.037 -0.307 0.000 0.644 33 A CB -1.034 17.841 19.000 -0.208 0.000 0.805 33 A HN 0.790 nan 8.150 nan 0.000 0.449 34 N N -1.679 116.882 118.700 -0.232 0.000 2.276 34 N HA 0.163 4.900 4.740 -0.005 0.000 0.212 34 N C -0.490 175.005 175.510 -0.025 0.000 1.127 34 N CA -0.295 52.661 53.050 -0.157 0.000 0.834 34 N CB -0.661 37.797 38.487 -0.049 0.000 1.014 34 N HN 0.215 nan 8.380 nan 0.000 0.491 35 F N -1.101 118.856 119.950 0.013 0.000 3.057 35 F HA -0.261 4.264 4.527 -0.004 0.000 0.287 35 F C 0.509 176.292 175.800 -0.028 0.000 0.834 35 F CA 0.506 58.511 58.000 0.010 0.000 1.147 35 F CB -2.020 36.976 39.000 -0.007 0.000 1.245 35 F HN 0.300 nan 8.300 nan 0.000 0.509 36 Q N 1.010 120.858 119.800 0.080 0.000 2.243 36 Q HA 0.504 4.841 4.340 -0.005 0.000 0.252 36 Q C 0.478 176.452 176.000 -0.042 0.000 0.909 36 Q CA -0.787 55.019 55.803 0.004 0.000 0.922 36 Q CB 0.925 29.652 28.738 -0.018 0.000 1.215 36 Q HN 0.313 nan 8.270 nan 0.000 0.427 37 R N 2.376 122.800 120.500 -0.127 0.000 2.679 37 R HA 0.173 4.510 4.340 -0.005 0.000 0.268 37 R C 0.069 176.274 176.300 -0.158 0.000 1.044 37 R CA 0.136 56.113 56.100 -0.205 0.000 1.105 37 R CB 0.127 30.122 30.300 -0.508 0.000 0.989 37 R HN 0.609 nan 8.270 nan 0.000 0.447 38 I N -1.353 119.131 120.570 -0.143 0.000 2.525 38 I HA 0.363 4.531 4.170 -0.005 0.000 0.301 38 I C 0.797 176.772 176.117 -0.237 0.000 0.992 38 I CA -0.522 60.679 61.300 -0.164 0.000 1.162 38 I CB 2.325 40.224 38.000 -0.168 0.000 1.332 38 I HN 0.640 nan 8.210 nan 0.000 0.458 39 T N -1.163 113.268 114.554 -0.206 0.000 3.069 39 T HA 0.166 4.513 4.350 -0.005 0.000 0.252 39 T C 0.238 174.760 174.700 -0.295 0.000 1.053 39 T CA -0.074 61.895 62.100 -0.218 0.000 0.964 39 T CB -0.527 68.322 68.868 -0.032 0.000 1.005 39 T HN 0.693 nan 8.240 nan 0.000 0.532 40 D N 0.698 120.917 120.400 -0.302 0.000 2.396 40 D HA 0.278 4.915 4.640 -0.005 0.000 0.225 40 D C -0.033 176.082 176.300 -0.309 0.000 1.121 40 D CA -1.386 52.503 54.000 -0.186 0.000 0.853 40 D CB 0.141 40.882 40.800 -0.099 0.000 1.043 40 D HN 0.141 nan 8.370 nan 0.000 0.500 41 F N 1.148 121.078 119.950 -0.034 0.000 2.699 41 F HA 0.026 4.550 4.527 -0.005 0.000 0.298 41 F C 1.879 177.625 175.800 -0.089 0.000 1.154 41 F CA 0.350 58.294 58.000 -0.092 0.000 1.457 41 F CB 0.284 39.246 39.000 -0.064 0.000 1.106 41 F HN 0.346 nan 8.300 nan 0.000 0.585 42 D N 0.308 120.783 120.400 0.124 0.000 2.339 42 D HA 0.165 4.802 4.640 -0.005 0.000 0.217 42 D C 0.961 177.344 176.300 0.137 0.000 1.050 42 D CA 0.156 54.294 54.000 0.230 0.000 0.856 42 D CB 0.109 41.032 40.800 0.205 0.000 0.922 42 D HN 0.090 nan 8.370 nan 0.000 0.518 43 A N 1.168 123.951 122.820 -0.063 0.000 2.531 43 A HA -0.002 4.315 4.320 -0.005 0.000 0.236 43 A C 0.704 178.247 177.584 -0.068 0.000 1.062 43 A CA 0.053 52.039 52.037 -0.085 0.000 0.760 43 A CB 0.388 19.287 19.000 -0.169 0.000 0.995 43 A HN 0.011 nan 8.150 nan 0.000 0.501 44 K N 1.667 122.066 120.400 -0.001 0.000 2.401 44 K HA 0.151 4.468 4.320 -0.005 0.000 0.278 44 K C 0.581 177.127 176.600 -0.089 0.000 1.018 44 K CA 0.131 56.446 56.287 0.048 0.000 0.981 44 K CB 0.353 32.858 32.500 0.009 0.000 0.933 44 K HN 0.763 nan 8.250 nan 0.000 0.477 45 S N 2.457 118.142 115.700 -0.025 0.000 2.560 45 S HA 0.048 4.515 4.470 -0.005 0.000 0.284 45 S C 1.322 175.757 174.600 -0.276 0.000 1.327 45 S CA 0.092 58.191 58.200 -0.167 0.000 1.055 45 S CB 0.747 63.917 63.200 -0.050 0.000 0.868 45 S HN 0.751 nan 8.310 nan 0.000 0.506 46 G N 2.673 111.159 108.800 -0.523 0.000 2.625 46 G HA2 -0.093 3.864 3.960 -0.005 0.000 0.214 46 G HA3 -0.093 3.864 3.960 -0.005 0.000 0.214 46 G C 1.019 175.795 174.900 -0.207 0.000 1.132 46 G CA 0.368 45.078 45.100 -0.651 0.000 0.782 46 G HN 0.786 nan 8.290 nan 0.000 0.538 47 c N 0.628 119.132 118.600 -0.161 0.000 2.697 47 c HA 0.291 4.858 4.570 -0.005 0.000 0.267 47 c C 0.528 174.550 174.090 -0.114 0.000 1.278 47 c CA -0.605 55.667 56.329 -0.095 0.000 1.708 47 c CB -0.713 41.701 42.510 -0.160 0.000 1.860 47 c HN 0.283 nan 8.230 nan 0.000 0.589 48 E N 1.416 121.551 120.200 -0.109 0.000 2.207 48 E HA 0.319 4.666 4.350 -0.005 0.000 0.270 48 E C -2.628 173.947 176.600 -0.041 0.000 0.927 48 E CA -2.328 54.029 56.400 -0.071 0.000 0.799 48 E CB 0.747 30.403 29.700 -0.072 0.000 1.172 48 E HN -0.017 nan 8.360 nan 0.000 0.404 49 P HA 0.034 nan 4.420 nan 0.000 0.258 49 P C 0.705 177.996 177.300 -0.015 0.000 1.187 49 P CA 0.806 63.903 63.100 -0.005 0.000 0.767 49 P CB 0.119 31.821 31.700 0.004 0.000 0.770 50 G N 2.307 111.098 108.800 -0.015 0.000 2.179 50 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.260 50 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.260 50 G C 0.588 175.462 174.900 -0.044 0.000 0.977 50 G CA -0.178 44.910 45.100 -0.020 0.000 0.641 50 G HN 0.878 nan 8.290 nan 0.000 0.533 51 G N -1.073 107.682 108.800 -0.076 0.000 2.572 51 G HA2 0.597 4.555 3.960 -0.005 0.000 0.261 51 G HA3 0.597 4.555 3.960 -0.005 0.000 0.261 51 G C 1.128 175.902 174.900 -0.209 0.000 1.197 51 G CA 0.794 45.811 45.100 -0.139 0.000 0.870 51 G HN 1.444 nan 8.290 nan 0.000 0.548 52 V N -3.107 116.644 119.914 -0.272 0.000 3.451 52 V HA 0.670 4.788 4.120 -0.005 0.000 0.288 52 V C 0.836 176.665 176.094 -0.441 0.000 1.502 52 V CA 0.536 62.676 62.300 -0.268 0.000 1.026 52 V CB -0.217 31.537 31.823 -0.115 0.000 0.840 52 V HN 1.027 nan 8.190 nan 0.000 0.437 53 A N 0.271 122.762 122.820 -0.548 0.000 2.288 53 A HA 0.879 5.196 4.320 -0.005 0.000 0.320 53 A C -1.107 176.130 177.584 -0.577 0.000 1.217 53 A CA -0.380 51.392 52.037 -0.442 0.000 0.840 53 A CB 0.660 19.453 19.000 -0.345 0.000 1.179 53 A HN 0.435 nan 8.150 nan 0.000 0.504 54 Y N 0.432 120.673 120.300 -0.097 0.000 2.659 54 Y HA 0.525 5.072 4.550 -0.005 0.000 0.333 54 Y C 0.972 176.855 175.900 -0.029 0.000 1.064 54 Y CA -0.711 57.348 58.100 -0.067 0.000 1.141 54 Y CB 1.530 39.956 38.460 -0.056 0.000 1.316 54 Y HN 0.564 nan 8.280 nan 0.000 0.509 55 S N 0.410 116.207 115.700 0.161 0.000 2.549 55 S HA 0.166 4.633 4.470 -0.005 0.000 0.279 55 S C -0.579 174.219 174.600 0.331 0.000 1.321 55 S CA -0.585 57.655 58.200 0.067 0.000 1.054 55 S CB -0.083 62.938 63.200 -0.298 0.000 0.899 55 S HN 0.565 nan 8.310 nan 0.000 0.497 56 c N 2.924 121.670 118.600 0.243 0.000 2.536 56 c HA 0.420 4.987 4.570 -0.005 0.000 0.396 56 c C 1.912 176.165 174.090 0.271 0.000 1.279 56 c CA -0.580 55.928 56.329 0.299 0.000 2.148 56 c CB 0.124 42.710 42.510 0.127 0.000 2.584 56 c HN 1.031 nan 8.230 nan 0.000 0.579 57 A N 1.952 124.776 122.820 0.007 0.000 2.119 57 A HA -0.101 4.216 4.320 -0.005 0.000 0.217 57 A C 1.735 179.189 177.584 -0.215 0.000 1.153 57 A CA 1.667 53.486 52.037 -0.363 0.000 0.692 57 A CB -0.319 17.988 19.000 -1.153 0.000 0.799 57 A HN 0.955 nan 8.150 nan 0.000 0.458 58 D N -0.569 119.754 120.400 -0.128 0.000 2.340 58 D HA -0.056 4.581 4.640 -0.005 0.000 0.220 58 D C 0.669 176.925 176.300 -0.073 0.000 1.039 58 D CA 0.284 54.214 54.000 -0.116 0.000 0.866 58 D CB -0.503 40.227 40.800 -0.117 0.000 0.913 58 D HN 0.499 nan 8.370 nan 0.000 0.523 59 Q N 0.802 120.532 119.800 -0.116 0.000 3.041 59 Q HA 0.220 4.558 4.340 -0.005 0.000 0.372 59 Q C -0.369 175.678 176.000 0.077 0.000 1.241 59 Q CA -0.151 55.377 55.803 -0.458 0.000 1.010 59 Q CB 0.278 28.671 28.738 -0.575 0.000 1.467 59 Q HN 0.301 nan 8.270 nan 0.000 0.462 60 T N -2.897 111.809 114.554 0.255 0.000 2.916 60 T HA 0.646 4.993 4.350 -0.005 0.000 0.292 60 T C -2.794 172.036 174.700 0.217 0.000 1.055 60 T CA -2.414 59.794 62.100 0.180 0.000 1.009 60 T CB 2.030 70.845 68.868 -0.088 0.000 1.118 60 T HN -0.075 nan 8.240 nan 0.000 0.497 61 P HA 0.479 nan 4.420 nan 0.000 0.276 61 P C -1.278 175.760 177.300 -0.437 0.000 1.244 61 P CA -0.352 62.359 63.100 -0.648 0.000 0.801 61 P CB 0.538 31.163 31.700 -1.791 0.000 1.006 62 W N -0.291 120.580 121.300 -0.715 0.000 3.213 62 W HA 0.738 5.396 4.660 -0.004 0.000 0.318 62 W C -1.853 174.548 176.519 -0.196 0.000 1.248 62 W CA -1.256 55.901 57.345 -0.314 0.000 1.187 62 W CB 0.651 30.032 29.460 -0.132 0.000 1.403 62 W HN 0.486 nan 8.180 nan 0.000 0.556 63 A N 2.084 125.032 122.820 0.215 0.000 2.331 63 A HA 0.523 4.840 4.320 -0.005 0.000 0.283 63 A C 0.566 178.236 177.584 0.143 0.000 1.142 63 A CA -0.043 52.010 52.037 0.027 0.000 0.812 63 A CB 1.339 20.517 19.000 0.297 0.000 1.074 63 A HN 1.699 nan 8.150 nan 0.000 0.497 64 V N 1.158 121.140 119.914 0.114 0.000 2.672 64 V HA 0.197 4.315 4.120 -0.005 0.000 0.242 64 V C 0.424 176.663 176.094 0.242 0.000 1.059 64 V CA 1.644 64.075 62.300 0.219 0.000 1.081 64 V CB -0.681 31.270 31.823 0.214 0.000 0.752 64 V HN 1.062 nan 8.190 nan 0.000 0.472 65 N N -1.136 117.753 118.700 0.316 0.000 3.316 65 N HA 0.244 4.982 4.740 -0.005 0.000 0.300 65 N C 0.150 175.932 175.510 0.452 0.000 1.567 65 N CA 0.155 53.389 53.050 0.308 0.000 0.821 65 N CB 0.548 39.163 38.487 0.213 0.000 1.748 65 N HN -0.066 nan 8.380 nan 0.000 0.603 66 D N -1.475 119.110 120.400 0.309 0.000 2.310 66 D HA 0.000 4.638 4.640 -0.005 0.000 0.212 66 D C -0.080 176.340 176.300 0.199 0.000 0.965 66 D CA 1.077 55.211 54.000 0.223 0.000 0.879 66 D CB 0.076 40.917 40.800 0.068 0.000 0.921 66 D HN 0.463 nan 8.370 nan 0.000 0.510 67 D N -1.346 119.260 120.400 0.344 0.000 2.407 67 D HA 0.039 4.676 4.640 -0.005 0.000 0.208 67 D C -0.291 176.412 176.300 0.671 0.000 1.083 67 D CA -0.044 54.163 54.000 0.345 0.000 0.844 67 D CB 0.916 41.867 40.800 0.252 0.000 0.967 67 D HN 0.161 nan 8.370 nan 0.000 0.506 68 F N 1.327 121.631 119.950 0.590 0.000 2.561 68 F HA 0.529 5.052 4.527 -0.006 0.000 0.313 68 F C -1.301 174.515 175.800 0.027 0.000 1.126 68 F CA -0.797 57.419 58.000 0.361 0.000 0.918 68 F CB 1.686 40.777 39.000 0.151 0.000 1.199 68 F HN -0.180 nan 8.300 nan 0.000 0.444 69 A N 5.742 128.138 122.820 -0.706 0.000 2.435 69 A HA 0.924 5.241 4.320 -0.005 0.000 0.296 69 A C -1.953 175.025 177.584 -1.010 0.000 1.147 69 A CA -0.769 50.668 52.037 -0.999 0.000 0.775 69 A CB 1.633 19.698 19.000 -1.559 0.000 1.340 69 A HN 0.777 nan 8.150 nan 0.000 0.427 70 L N -0.020 120.527 121.223 -1.128 0.000 2.341 70 L HA 0.836 5.174 4.340 -0.005 0.000 0.267 70 L C 0.563 176.712 176.870 -1.201 0.000 1.009 70 L CA -0.190 53.925 54.840 -1.208 0.000 0.819 70 L CB 2.485 43.578 42.059 -1.610 0.000 1.323 70 L HN 1.116 nan 8.230 nan 0.000 0.425 71 G N 0.554 108.740 108.800 -1.023 0.000 2.428 71 G HA2 0.543 4.500 3.960 -0.005 0.000 0.305 71 G HA3 0.543 4.500 3.960 -0.005 0.000 0.305 71 G C -2.113 172.153 174.900 -1.057 0.000 1.260 71 G CA -0.450 44.106 45.100 -0.907 0.000 0.853 71 G HN 0.220 nan 8.290 nan 0.000 0.480 72 F N -0.071 119.805 119.950 -0.124 0.000 2.613 72 F HA 0.889 5.414 4.527 -0.004 0.000 0.314 72 F C 0.466 176.282 175.800 0.027 0.000 1.075 72 F CA -0.182 57.812 58.000 -0.011 0.000 0.945 72 F CB 2.599 41.624 39.000 0.041 0.000 1.310 72 F HN 0.918 nan 8.300 nan 0.000 0.467 73 A N 0.622 123.577 122.820 0.226 0.000 2.606 73 A HA 0.885 5.202 4.320 -0.005 0.000 0.293 73 A C -1.760 175.855 177.584 0.052 0.000 1.082 73 A CA -0.649 51.484 52.037 0.159 0.000 0.685 73 A CB 1.120 20.191 19.000 0.118 0.000 1.284 73 A HN 1.165 nan 8.150 nan 0.000 0.408 74 A N 0.785 123.594 122.820 -0.017 0.000 2.290 74 A HA 0.788 5.106 4.320 -0.005 0.000 0.310 74 A C 0.335 177.634 177.584 -0.476 0.000 1.202 74 A CA 0.338 52.245 52.037 -0.217 0.000 0.837 74 A CB 0.037 18.819 19.000 -0.363 0.000 1.139 74 A HN 1.931 nan 8.150 nan 0.000 0.509 75 T N -1.031 113.116 114.554 -0.679 0.000 2.916 75 T HA 0.744 5.091 4.350 -0.005 0.000 0.292 75 T C -0.424 173.486 174.700 -1.317 0.000 1.055 75 T CA -0.649 60.783 62.100 -1.113 0.000 1.009 75 T CB 1.754 69.741 68.868 -1.467 0.000 1.118 75 T HN 0.902 nan 8.240 nan 0.000 0.497 76 S N 1.071 116.063 115.700 -1.180 0.000 2.776 76 S HA 0.613 5.080 4.470 -0.005 0.000 0.284 76 S C -1.201 172.957 174.600 -0.737 0.000 1.160 76 S CA -0.787 56.760 58.200 -1.089 0.000 1.051 76 S CB -0.040 62.889 63.200 -0.452 0.000 1.037 76 S HN 0.683 nan 8.310 nan 0.000 0.485 77 I N 3.853 124.011 120.570 -0.687 0.000 2.406 77 I HA 0.527 4.695 4.170 -0.005 0.000 0.290 77 I C 0.567 176.794 176.117 0.182 0.000 0.999 77 I CA -0.843 60.395 61.300 -0.105 0.000 1.124 77 I CB 1.781 39.782 38.000 0.002 0.000 1.289 77 I HN 0.724 nan 8.210 nan 0.000 0.441 78 A N 4.309 127.228 122.820 0.166 0.000 2.511 78 A HA 0.463 4.780 4.320 -0.005 0.000 0.242 78 A C 1.273 178.976 177.584 0.197 0.000 1.069 78 A CA 0.794 52.933 52.037 0.171 0.000 0.763 78 A CB -0.256 18.825 19.000 0.136 0.000 1.001 78 A HN 1.301 nan 8.150 nan 0.000 0.498 79 G N 0.442 109.345 108.800 0.172 0.000 2.199 79 G HA2 -0.146 3.811 3.960 -0.005 0.000 0.254 79 G HA3 -0.146 3.811 3.960 -0.005 0.000 0.254 79 G C 0.511 175.512 174.900 0.167 0.000 0.982 79 G CA 0.883 46.074 45.100 0.151 0.000 0.632 79 G HN 1.711 nan 8.290 nan 0.000 0.529 80 S N -0.319 115.521 115.700 0.234 0.000 2.851 80 S HA 0.794 5.261 4.470 -0.005 0.000 0.317 80 S C -0.496 174.152 174.600 0.079 0.000 1.144 80 S CA 0.503 58.824 58.200 0.200 0.000 0.862 80 S CB 1.417 64.825 63.200 0.347 0.000 1.259 80 S HN 1.301 nan 8.310 nan 0.000 0.564 81 N N -0.249 118.273 118.700 -0.298 0.000 2.972 81 N HA 0.278 5.015 4.740 -0.005 0.000 0.262 81 N C 0.098 174.647 175.510 -1.602 0.000 1.478 81 N CA -0.642 51.956 53.050 -0.754 0.000 0.841 81 N CB 0.342 38.620 38.487 -0.348 0.000 1.512 81 N HN 0.636 nan 8.380 nan 0.000 0.548 82 E N -0.392 118.924 120.200 -1.473 0.000 2.160 82 E HA -0.164 4.183 4.350 -0.005 0.000 0.195 82 E C 1.405 177.536 176.600 -0.781 0.000 0.991 82 E CA 1.628 57.203 56.400 -1.375 0.000 0.810 82 E CB -0.291 29.109 29.700 -0.501 0.000 0.742 82 E HN 0.628 nan 8.360 nan 0.000 0.466 83 A N 0.129 122.664 122.820 -0.476 0.000 2.067 83 A HA -0.003 4.314 4.320 -0.005 0.000 0.219 83 A C 2.199 179.662 177.584 -0.201 0.000 1.158 83 A CA 1.281 53.164 52.037 -0.257 0.000 0.661 83 A CB -0.481 18.418 19.000 -0.169 0.000 0.801 83 A HN 0.413 nan 8.150 nan 0.000 0.452 84 G N -1.205 107.440 108.800 -0.260 0.000 2.539 84 G HA2 0.023 3.980 3.960 -0.005 0.000 0.215 84 G HA3 0.023 3.980 3.960 -0.005 0.000 0.215 84 G C 1.192 176.133 174.900 0.068 0.000 1.141 84 G CA 0.885 45.943 45.100 -0.070 0.000 0.806 84 G HN 0.870 nan 8.290 nan 0.000 0.533 85 W N -0.652 120.693 121.300 0.075 0.000 2.915 85 W HA 0.515 5.173 4.660 -0.004 0.000 0.276 85 W C 0.304 176.865 176.519 0.071 0.000 1.215 85 W CA -1.780 55.632 57.345 0.113 0.000 1.514 85 W CB -0.716 28.793 29.460 0.082 0.000 1.017 85 W HN -0.136 nan 8.180 nan 0.000 0.598 86 c N 2.827 121.526 118.600 0.165 0.000 2.590 86 c HA 0.073 4.640 4.570 -0.005 0.000 0.411 86 c C 1.633 175.794 174.090 0.119 0.000 1.420 86 c CA 0.798 57.234 56.329 0.178 0.000 1.643 86 c CB -1.409 41.137 42.510 0.060 0.000 2.528 86 c HN 0.709 nan 8.230 nan 0.000 0.606 87 c N 2.134 120.812 118.600 0.130 0.000 4.320 87 c HA -0.189 4.378 4.570 -0.005 0.000 0.281 87 c C 1.163 175.282 174.090 0.047 0.000 1.432 87 c CA 0.484 56.865 56.329 0.087 0.000 1.884 87 c CB -2.916 39.618 42.510 0.040 0.000 1.378 87 c HN 1.160 nan 8.230 nan 0.000 0.771 88 A N -1.015 121.833 122.820 0.047 0.000 2.304 88 A HA 0.591 4.908 4.320 -0.005 0.000 0.271 88 A C 0.295 177.714 177.584 -0.276 0.000 1.091 88 A CA 0.360 52.308 52.037 -0.149 0.000 0.812 88 A CB 0.335 19.223 19.000 -0.188 0.000 1.056 88 A HN 0.849 nan 8.150 nan 0.000 0.489 89 c N -0.074 118.246 118.600 -0.467 0.000 2.454 89 c HA 0.784 5.352 4.570 -0.005 0.000 0.336 89 c C -0.948 172.730 174.090 -0.686 0.000 1.189 89 c CA -0.355 55.743 56.329 -0.384 0.000 1.877 89 c CB 0.113 42.506 42.510 -0.194 0.000 2.348 89 c HN 0.727 nan 8.230 nan 0.000 0.508 90 Y N 0.217 120.517 120.300 0.001 0.000 2.492 90 Y HA 0.441 4.988 4.550 -0.005 0.000 0.346 90 Y C -0.043 175.813 175.900 -0.074 0.000 0.997 90 Y CA -0.622 57.500 58.100 0.037 0.000 1.025 90 Y CB 1.079 39.641 38.460 0.170 0.000 1.263 90 Y HN 0.635 nan 8.280 nan 0.000 0.454 91 E N 4.350 124.601 120.200 0.086 0.000 2.146 91 E HA 0.463 4.811 4.350 -0.005 0.000 0.282 91 E C -1.550 174.995 176.600 -0.092 0.000 0.989 91 E CA -0.379 56.001 56.400 -0.034 0.000 0.799 91 E CB 0.673 30.383 29.700 0.015 0.000 1.088 91 E HN 0.651 nan 8.360 nan 0.000 0.397 92 L N 3.616 124.656 121.223 -0.305 0.000 2.309 92 L HA 0.427 4.765 4.340 -0.005 0.000 0.282 92 L C -0.124 176.495 176.870 -0.418 0.000 1.036 92 L CA -0.786 53.761 54.840 -0.488 0.000 0.806 92 L CB 1.800 43.238 42.059 -1.034 0.000 1.220 92 L HN 0.491 nan 8.230 nan 0.000 0.429 93 T N 2.280 116.682 114.554 -0.254 0.000 2.791 93 T HA 0.474 4.821 4.350 -0.005 0.000 0.288 93 T C -0.308 174.342 174.700 -0.084 0.000 0.999 93 T CA -0.386 61.636 62.100 -0.129 0.000 0.952 93 T CB 0.424 69.296 68.868 0.006 0.000 0.938 93 T HN 0.077 nan 8.240 nan 0.000 0.444 94 F N 2.543 122.585 119.950 0.155 0.000 2.484 94 F HA 0.287 4.810 4.527 -0.006 0.000 0.360 94 F C 1.963 177.819 175.800 0.095 0.000 1.101 94 F CA -0.365 57.734 58.000 0.165 0.000 1.251 94 F CB 0.777 39.861 39.000 0.140 0.000 1.132 94 F HN 0.582 nan 8.300 nan 0.000 0.570 95 T N -2.557 112.155 114.554 0.263 0.000 3.084 95 T HA 0.318 4.665 4.350 -0.005 0.000 0.270 95 T C 0.052 174.803 174.700 0.084 0.000 1.008 95 T CA 0.186 62.362 62.100 0.127 0.000 0.900 95 T CB -0.325 68.588 68.868 0.075 0.000 1.084 95 T HN 0.554 nan 8.240 nan 0.000 0.538 96 S N -0.596 115.162 115.700 0.096 0.000 2.625 96 S HA 0.793 5.260 4.470 -0.005 0.000 0.271 96 S C 0.231 174.811 174.600 -0.033 0.000 1.161 96 S CA -0.198 58.014 58.200 0.022 0.000 0.820 96 S CB 1.355 64.563 63.200 0.012 0.000 1.137 96 S HN 1.529 nan 8.310 nan 0.000 0.470 97 G N 1.497 110.251 108.800 -0.077 0.000 2.741 97 G HA2 -0.081 3.877 3.960 -0.005 0.000 0.222 97 G HA3 -0.081 3.877 3.960 -0.005 0.000 0.222 97 G C -1.918 172.878 174.900 -0.173 0.000 1.364 97 G CA -0.144 44.868 45.100 -0.147 0.000 0.866 97 G HN 0.828 nan 8.290 nan 0.000 0.555 98 P HA 0.036 nan 4.420 nan 0.000 0.230 98 P C 1.519 178.642 177.300 -0.295 0.000 1.158 98 P CA 2.000 64.954 63.100 -0.244 0.000 0.769 98 P CB -0.241 31.301 31.700 -0.264 0.000 0.807 99 V N -4.426 115.273 119.914 -0.358 0.000 3.483 99 V HA 0.535 4.652 4.120 -0.005 0.000 0.301 99 V C 0.960 176.981 176.094 -0.122 0.000 1.389 99 V CA -0.665 61.416 62.300 -0.365 0.000 1.101 99 V CB -1.188 30.269 31.823 -0.610 0.000 0.971 99 V HN 0.011 nan 8.190 nan 0.000 0.434 100 A N 1.131 123.912 122.820 -0.065 0.000 2.567 100 A HA 0.449 4.766 4.320 -0.005 0.000 0.240 100 A C 1.718 179.332 177.584 0.050 0.000 1.053 100 A CA 1.117 53.182 52.037 0.045 0.000 0.755 100 A CB -0.736 18.271 19.000 0.012 0.000 0.978 100 A HN 1.973 nan 8.150 nan 0.000 0.507 101 G N 1.827 110.692 108.800 0.108 0.000 2.258 101 G HA2 -0.221 3.737 3.960 -0.005 0.000 0.233 101 G HA3 -0.221 3.737 3.960 -0.005 0.000 0.233 101 G C 0.384 175.357 174.900 0.122 0.000 1.006 101 G CA 0.546 45.697 45.100 0.086 0.000 0.620 101 G HN 0.863 nan 8.290 nan 0.000 0.511 102 K N 0.782 121.280 120.400 0.164 0.000 2.126 102 K HA 0.581 4.898 4.320 -0.005 0.000 0.257 102 K C 0.129 176.944 176.600 0.358 0.000 1.007 102 K CA -0.084 56.342 56.287 0.232 0.000 0.928 102 K CB 0.876 33.413 32.500 0.061 0.000 1.013 102 K HN 0.131 nan 8.250 nan 0.000 0.473 103 K N 1.615 122.229 120.400 0.358 0.000 2.328 103 K HA 0.476 4.793 4.320 -0.005 0.000 0.246 103 K C -0.797 175.767 176.600 -0.060 0.000 0.955 103 K CA -0.755 55.605 56.287 0.120 0.000 0.817 103 K CB 2.039 34.605 32.500 0.112 0.000 1.208 103 K HN 0.512 nan 8.250 nan 0.000 0.432 104 M N 2.191 121.610 119.600 -0.302 0.000 2.322 104 M HA 0.255 4.733 4.480 -0.005 0.000 0.286 104 M C -1.885 174.101 176.300 -0.524 0.000 1.111 104 M CA -0.815 54.182 55.300 -0.504 0.000 0.941 104 M CB 1.863 34.369 32.600 -0.156 0.000 1.671 104 M HN 0.285 nan 8.290 nan 0.000 0.470 105 V N 5.563 125.105 119.914 -0.620 0.000 2.370 105 V HA 0.607 4.724 4.120 -0.005 0.000 0.279 105 V C -0.228 175.627 176.094 -0.398 0.000 1.029 105 V CA -0.556 61.518 62.300 -0.377 0.000 0.870 105 V CB 1.298 32.984 31.823 -0.228 0.000 0.984 105 V HN 0.686 nan 8.190 nan 0.000 0.451 106 V N 2.733 122.491 119.914 -0.260 0.000 2.960 106 V HA 0.706 4.823 4.120 -0.005 0.000 0.315 106 V C -0.613 175.412 176.094 -0.116 0.000 1.087 106 V CA -0.847 61.298 62.300 -0.259 0.000 0.982 106 V CB 1.833 33.591 31.823 -0.109 0.000 1.039 106 V HN 0.861 nan 8.190 nan 0.000 0.437 107 Q N 1.462 121.175 119.800 -0.145 0.000 2.282 107 Q HA 0.523 4.860 4.340 -0.005 0.000 0.260 107 Q C -0.321 175.799 176.000 0.200 0.000 0.964 107 Q CA -0.377 55.465 55.803 0.065 0.000 0.880 107 Q CB 1.902 30.733 28.738 0.156 0.000 1.286 107 Q HN 1.088 nan 8.270 nan 0.000 0.445 108 S N 1.809 117.634 115.700 0.209 0.000 2.481 108 S HA 0.149 4.616 4.470 -0.005 0.000 0.276 108 S C 0.572 175.282 174.600 0.184 0.000 1.247 108 S CA 0.288 58.586 58.200 0.165 0.000 1.053 108 S CB 0.389 63.704 63.200 0.192 0.000 0.925 108 S HN 0.769 nan 8.310 nan 0.000 0.491 109 T N 1.003 115.653 114.554 0.161 0.000 3.043 109 T HA 0.402 4.749 4.350 -0.005 0.000 0.272 109 T C 0.434 175.196 174.700 0.103 0.000 0.990 109 T CA -0.204 61.976 62.100 0.133 0.000 0.897 109 T CB 0.172 69.102 68.868 0.104 0.000 1.111 109 T HN 0.428 nan 8.240 nan 0.000 0.529 110 S N -0.471 115.283 115.700 0.090 0.000 2.672 110 S HA 0.646 5.113 4.470 -0.005 0.000 0.271 110 S C -1.647 172.978 174.600 0.040 0.000 1.171 110 S CA -0.481 57.763 58.200 0.073 0.000 0.817 110 S CB 1.636 64.855 63.200 0.033 0.000 1.150 110 S HN 0.272 nan 8.310 nan 0.000 0.478 111 T N 1.361 115.945 114.554 0.049 0.000 2.841 111 T HA 0.689 5.036 4.350 -0.005 0.000 0.283 111 T C 0.340 174.971 174.700 -0.114 0.000 1.000 111 T CA -0.244 61.888 62.100 0.053 0.000 0.977 111 T CB 1.333 70.392 68.868 0.319 0.000 0.979 111 T HN 0.760 nan 8.240 nan 0.000 0.446 112 G N 0.346 108.989 108.800 -0.261 0.000 2.671 112 G HA2 0.619 4.576 3.960 -0.005 0.000 0.275 112 G HA3 0.619 4.576 3.960 -0.005 0.000 0.275 112 G C 0.036 174.848 174.900 -0.147 0.000 1.368 112 G CA -0.719 44.205 45.100 -0.294 0.000 1.044 112 G HN 0.925 nan 8.290 nan 0.000 0.543 113 G N -0.454 108.274 108.800 -0.121 0.000 4.729 113 G HA2 0.383 4.341 3.960 -0.005 0.000 0.258 113 G HA3 0.383 4.341 3.960 -0.005 0.000 0.258 113 G C -1.052 173.853 174.900 0.009 0.000 1.188 113 G CA -0.172 44.916 45.100 -0.020 0.000 0.866 113 G HN 0.376 nan 8.290 nan 0.000 0.562 114 D N 1.624 122.030 120.400 0.010 0.000 2.514 114 D HA 0.245 4.882 4.640 -0.005 0.000 0.267 114 D C 0.872 177.205 176.300 0.055 0.000 1.165 114 D CA -0.357 53.684 54.000 0.068 0.000 0.958 114 D CB 0.414 41.320 40.800 0.177 0.000 0.992 114 D HN 0.159 nan 8.370 nan 0.000 0.506 115 L N 1.648 122.904 121.223 0.056 0.000 2.640 115 L HA 0.085 4.422 4.340 -0.005 0.000 0.280 115 L C 1.787 178.691 176.870 0.057 0.000 1.229 115 L CA 0.883 55.760 54.840 0.062 0.000 0.919 115 L CB 0.312 42.403 42.059 0.054 0.000 1.168 115 L HN 0.666 nan 8.230 nan 0.000 0.496 116 G N 2.090 110.930 108.800 0.067 0.000 2.184 116 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.264 116 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.264 116 G C 0.298 175.234 174.900 0.060 0.000 0.975 116 G CA 0.306 45.443 45.100 0.062 0.000 0.642 116 G HN 0.575 nan 8.290 nan 0.000 0.536 117 S N -0.280 115.455 115.700 0.058 0.000 2.677 117 S HA 0.684 5.152 4.470 -0.005 0.000 0.304 117 S C -0.366 174.272 174.600 0.063 0.000 1.108 117 S CA -0.764 57.467 58.200 0.053 0.000 0.944 117 S CB 1.195 64.416 63.200 0.035 0.000 1.127 117 S HN 0.284 nan 8.310 nan 0.000 0.511 118 N N 2.167 120.913 118.700 0.076 0.000 2.816 118 N HA 0.180 4.918 4.740 -0.005 0.000 0.236 118 N C -1.222 174.381 175.510 0.156 0.000 1.076 118 N CA -0.134 52.974 53.050 0.096 0.000 0.902 118 N CB 0.441 39.064 38.487 0.226 0.000 1.149 118 N HN 0.639 nan 8.380 nan 0.000 0.506 119 H N 1.435 120.487 119.070 -0.030 0.000 2.504 119 H HA 0.330 4.883 4.556 -0.004 0.000 0.322 119 H C -1.017 174.303 175.328 -0.013 0.000 1.055 119 H CA -0.663 55.408 56.048 0.038 0.000 1.231 119 H CB 0.623 30.350 29.762 -0.057 0.000 1.417 119 H HN 0.117 nan 8.280 nan 0.000 0.472 120 F N 3.599 123.750 119.950 0.335 0.000 2.375 120 F HA 0.125 4.650 4.527 -0.003 0.000 0.361 120 F C -0.041 175.890 175.800 0.218 0.000 1.117 120 F CA -0.945 57.098 58.000 0.072 0.000 1.037 120 F CB 1.299 40.221 39.000 -0.130 0.000 1.192 120 F HN 0.578 nan 8.300 nan 0.000 0.452 121 D N 5.004 125.484 120.400 0.133 0.000 2.441 121 D HA 0.255 4.892 4.640 -0.005 0.000 0.221 121 D C -0.275 176.212 176.300 0.312 0.000 1.156 121 D CA -0.092 54.018 54.000 0.183 0.000 0.896 121 D CB 0.471 41.167 40.800 -0.173 0.000 1.028 121 D HN 0.379 nan 8.370 nan 0.000 0.509 122 L N 3.115 124.545 121.223 0.345 0.000 2.416 122 L HA 0.147 4.484 4.340 -0.005 0.000 0.272 122 L C 0.643 177.685 176.870 0.286 0.000 1.161 122 L CA -0.449 54.549 54.840 0.264 0.000 0.845 122 L CB 0.242 42.401 42.059 0.166 0.000 1.119 122 L HN 0.188 nan 8.230 nan 0.000 0.464 123 N N 4.731 123.553 118.700 0.203 0.000 2.416 123 N HA 0.377 5.114 4.740 -0.005 0.000 0.265 123 N C -0.750 174.849 175.510 0.149 0.000 1.195 123 N CA 0.377 53.500 53.050 0.121 0.000 0.943 123 N CB 0.314 38.948 38.487 0.245 0.000 1.115 123 N HN 0.394 nan 8.380 nan 0.000 0.481 124 I N 3.300 123.985 120.570 0.192 0.000 2.563 124 I HA 0.254 4.421 4.170 -0.005 0.000 0.285 124 I C -2.480 173.725 176.117 0.147 0.000 1.123 124 I CA -2.170 59.210 61.300 0.133 0.000 1.059 124 I CB 2.643 40.745 38.000 0.170 0.000 1.229 124 I HN 0.147 nan 8.210 nan 0.000 0.442 125 P HA 0.087 nan 4.420 nan 0.000 0.263 125 P C 0.905 178.346 177.300 0.234 0.000 1.195 125 P CA 0.845 63.829 63.100 -0.194 0.000 0.762 125 P CB 0.575 31.988 31.700 -0.478 0.000 0.799 126 G N 2.728 111.754 108.800 0.377 0.000 2.176 126 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.253 126 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.253 126 G C 1.087 176.177 174.900 0.316 0.000 0.979 126 G CA 0.065 45.450 45.100 0.476 0.000 0.641 126 G HN 0.743 nan 8.290 nan 0.000 0.530 127 G N -0.146 108.821 108.800 0.280 0.000 2.813 127 G HA2 0.573 4.531 3.960 -0.005 0.000 0.209 127 G HA3 0.573 4.531 3.960 -0.005 0.000 0.209 127 G C 1.082 176.130 174.900 0.247 0.000 1.150 127 G CA 1.380 46.634 45.100 0.256 0.000 0.785 127 G HN 2.049 nan 8.290 nan 0.000 0.535 128 G N -1.204 107.734 108.800 0.231 0.000 3.014 128 G HA2 0.145 4.103 3.960 -0.005 0.000 0.683 128 G HA3 0.145 4.103 3.960 -0.005 0.000 0.683 128 G C 0.517 175.491 174.900 0.123 0.000 1.271 128 G CA 0.012 45.200 45.100 0.148 0.000 0.843 128 G HN 1.031 nan 8.290 nan 0.000 0.612 129 V N 1.278 121.218 119.914 0.043 0.000 2.719 129 V HA 0.492 4.610 4.120 -0.005 0.000 0.252 129 V C 2.319 178.369 176.094 -0.073 0.000 1.065 129 V CA 2.183 64.507 62.300 0.040 0.000 1.086 129 V CB -0.978 30.863 31.823 0.029 0.000 0.700 129 V HN 2.973 nan 8.190 nan 0.000 0.467 130 G N 1.141 109.723 108.800 -0.363 0.000 2.512 130 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.254 130 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.254 130 G C 0.457 175.113 174.900 -0.407 0.000 1.199 130 G CA 0.197 44.896 45.100 -0.668 0.000 0.941 130 G HN 0.455 nan 8.290 nan 0.000 0.569 131 I N -0.120 120.298 120.570 -0.253 0.000 2.286 131 I HA 0.156 4.323 4.170 -0.005 0.000 0.245 131 I C 1.301 177.103 176.117 -0.525 0.000 1.104 131 I CA 1.410 62.476 61.300 -0.390 0.000 1.397 131 I CB -0.980 36.619 38.000 -0.667 0.000 1.072 131 I HN 0.154 nan 8.210 nan 0.000 0.417 132 F N 1.939 121.884 119.950 -0.010 0.000 2.404 132 F HA 0.291 4.816 4.527 -0.005 0.000 0.354 132 F C 0.371 176.166 175.800 -0.009 0.000 1.122 132 F CA -1.173 56.825 58.000 -0.003 0.000 1.080 132 F CB 0.550 39.553 39.000 0.004 0.000 1.131 132 F HN -0.124 nan 8.300 nan 0.000 0.471 133 D N 2.569 123.050 120.400 0.135 0.000 2.479 133 D HA 0.241 4.878 4.640 -0.005 0.000 0.218 133 D C 1.089 177.427 176.300 0.065 0.000 1.131 133 D CA -0.154 53.886 54.000 0.068 0.000 0.916 133 D CB 1.049 41.858 40.800 0.015 0.000 1.022 133 D HN 0.683 nan 8.370 nan 0.000 0.515 134 G N 1.723 110.569 108.800 0.076 0.000 2.623 134 G HA2 -0.130 3.827 3.960 -0.005 0.000 0.214 134 G HA3 -0.130 3.827 3.960 -0.005 0.000 0.214 134 G C 1.535 176.401 174.900 -0.057 0.000 1.138 134 G CA 0.188 45.343 45.100 0.091 0.000 0.794 134 G HN 0.602 nan 8.290 nan 0.000 0.535 135 c N 0.353 118.850 118.600 -0.172 0.000 2.450 135 c HA 0.028 4.596 4.570 -0.005 0.000 0.279 135 c C 3.105 176.786 174.090 -0.682 0.000 1.335 135 c CA 1.238 57.234 56.329 -0.554 0.000 1.749 135 c CB -0.827 41.505 42.510 -0.298 0.000 1.963 135 c HN 0.400 nan 8.230 nan 0.000 0.501 136 T N 2.310 116.674 114.554 -0.317 0.000 2.674 136 T HA -0.105 4.242 4.350 -0.005 0.000 0.265 136 T C -0.194 174.368 174.700 -0.231 0.000 1.039 136 T CA 2.087 64.048 62.100 -0.232 0.000 1.150 136 T CB -1.375 67.430 68.868 -0.104 0.000 0.864 136 T HN 0.445 nan 8.240 nan 0.000 0.427 137 P HA -0.094 nan 4.420 nan 0.000 0.217 137 P C 1.580 178.753 177.300 -0.212 0.000 1.150 137 P CA 1.242 64.283 63.100 -0.097 0.000 0.832 137 P CB -0.055 31.663 31.700 0.030 0.000 0.787 138 Q N -0.396 119.116 119.800 -0.481 0.000 1.967 138 Q HA -0.147 4.190 4.340 -0.005 0.000 0.202 138 Q C 1.152 176.862 176.000 -0.484 0.000 0.985 138 Q CA 1.825 57.126 55.803 -0.836 0.000 0.839 138 Q CB -0.140 27.834 28.738 -1.274 0.000 0.906 138 Q HN 0.348 nan 8.270 nan 0.000 0.423 139 F N -4.311 115.485 119.950 -0.257 0.000 2.880 139 F HA 0.608 5.132 4.527 -0.005 0.000 0.328 139 F C 0.562 176.294 175.800 -0.113 0.000 1.146 139 F CA -0.010 57.881 58.000 -0.182 0.000 1.135 139 F CB 0.703 39.594 39.000 -0.182 0.000 1.151 139 F HN 0.181 nan 8.300 nan 0.000 0.523 140 G N -0.415 108.320 108.800 -0.109 0.000 2.192 140 G HA2 0.322 4.280 3.960 -0.005 0.000 0.193 140 G HA3 0.322 4.280 3.960 -0.005 0.000 0.193 140 G C 0.683 175.563 174.900 -0.034 0.000 0.999 140 G CA -0.042 45.047 45.100 -0.019 0.000 0.659 140 G HN 1.698 nan 8.290 nan 0.000 0.503 141 G N -1.398 107.315 108.800 -0.145 0.000 2.629 141 G HA2 0.338 4.296 3.960 -0.005 0.000 0.686 141 G HA3 0.338 4.296 3.960 -0.005 0.000 0.686 141 G C -1.016 173.916 174.900 0.054 0.000 1.232 141 G CA -0.179 44.859 45.100 -0.103 0.000 0.803 141 G HN 1.281 nan 8.290 nan 0.000 0.638 142 L N 2.100 123.320 121.223 -0.004 0.000 2.334 142 L HA 0.772 5.109 4.340 -0.005 0.000 0.273 142 L C -1.345 175.493 176.870 -0.054 0.000 1.013 142 L CA -1.957 52.814 54.840 -0.115 0.000 0.816 142 L CB 1.101 43.068 42.059 -0.153 0.000 1.278 142 L HN 0.642 nan 8.230 nan 0.000 0.431 143 P HA 0.574 nan 4.420 nan 0.000 0.273 143 P C -0.299 177.074 177.300 0.121 0.000 1.250 143 P CA -0.145 62.999 63.100 0.074 0.000 0.793 143 P CB 0.530 32.317 31.700 0.145 0.000 1.011 144 G N -0.558 108.316 108.800 0.124 0.000 2.541 144 G HA2 -0.079 3.878 3.960 -0.005 0.000 0.686 144 G HA3 -0.079 3.878 3.960 -0.005 0.000 0.686 144 G C -1.113 173.852 174.900 0.109 0.000 1.286 144 G CA -0.909 44.274 45.100 0.137 0.000 0.894 144 G HN 0.628 nan 8.290 nan 0.000 0.575 145 Q N -0.196 119.675 119.800 0.118 0.000 2.417 145 Q HA 0.304 4.641 4.340 -0.005 0.000 0.241 145 Q C 1.717 177.772 176.000 0.091 0.000 1.008 145 Q CA -0.642 55.228 55.803 0.111 0.000 0.901 145 Q CB 0.764 29.581 28.738 0.133 0.000 1.259 145 Q HN 0.526 nan 8.270 nan 0.000 0.489 146 R N 0.738 121.280 120.500 0.070 0.000 2.083 146 R HA -0.120 4.218 4.340 -0.005 0.000 0.237 146 R C 0.093 176.266 176.300 -0.212 0.000 1.137 146 R CA 1.472 57.534 56.100 -0.064 0.000 0.951 146 R CB -0.104 30.168 30.300 -0.046 0.000 0.851 146 R HN 0.528 nan 8.270 nan 0.000 0.434 147 Y N -0.475 119.880 120.300 0.092 0.000 2.417 147 Y HA 0.353 4.900 4.550 -0.005 0.000 0.336 147 Y C 1.155 177.126 175.900 0.118 0.000 0.961 147 Y CA 0.291 58.454 58.100 0.105 0.000 1.215 147 Y CB 1.778 40.286 38.460 0.080 0.000 1.120 147 Y HN 0.382 nan 8.280 nan 0.000 0.499 148 G N 1.285 110.223 108.800 0.231 0.000 2.259 148 G HA2 -0.012 3.945 3.960 -0.005 0.000 0.217 148 G HA3 -0.012 3.945 3.960 -0.005 0.000 0.217 148 G C 0.767 175.782 174.900 0.191 0.000 1.001 148 G CA -0.104 45.120 45.100 0.206 0.000 0.627 148 G HN 1.530 nan 8.290 nan 0.000 0.501 149 G N 0.601 109.508 108.800 0.179 0.000 2.566 149 G HA2 -0.048 3.909 3.960 -0.005 0.000 0.280 149 G HA3 -0.048 3.909 3.960 -0.005 0.000 0.280 149 G C 0.700 175.723 174.900 0.205 0.000 1.225 149 G CA 1.291 46.508 45.100 0.194 0.000 0.966 149 G HN 2.057 nan 8.290 nan 0.000 0.560 150 I N -2.203 118.519 120.570 0.254 0.000 3.211 150 I HA 0.664 4.831 4.170 -0.005 0.000 0.297 150 I C 1.237 177.513 176.117 0.266 0.000 1.095 150 I CA 0.281 61.733 61.300 0.253 0.000 1.239 150 I CB 1.212 39.383 38.000 0.285 0.000 1.455 150 I HN 0.376 nan 8.210 nan 0.000 0.630 151 S N 0.275 116.112 115.700 0.229 0.000 2.564 151 S HA 0.151 4.619 4.470 -0.005 0.000 0.231 151 S C 0.450 175.205 174.600 0.258 0.000 1.067 151 S CA 0.316 58.651 58.200 0.225 0.000 0.908 151 S CB 0.111 63.390 63.200 0.131 0.000 0.809 151 S HN 0.900 nan 8.310 nan 0.000 0.491 152 S N 0.039 115.778 115.700 0.064 0.000 2.595 152 S HA 0.559 5.027 4.470 -0.005 0.000 0.281 152 S C 0.145 174.271 174.600 -0.789 0.000 1.117 152 S CA -0.828 57.216 58.200 -0.260 0.000 0.873 152 S CB 2.115 65.236 63.200 -0.131 0.000 1.108 152 S HN 0.176 nan 8.310 nan 0.000 0.477 153 R N 1.328 121.068 120.500 -1.266 0.000 2.105 153 R HA -0.147 4.191 4.340 -0.005 0.000 0.239 153 R C 1.556 177.608 176.300 -0.413 0.000 1.135 153 R CA 2.180 57.606 56.100 -1.124 0.000 0.967 153 R CB -0.570 29.349 30.300 -0.635 0.000 0.861 153 R HN 0.841 nan 8.270 nan 0.000 0.442 154 N N 0.757 119.298 118.700 -0.266 0.000 2.289 154 N HA -0.200 4.537 4.740 -0.005 0.000 0.184 154 N C 1.058 176.507 175.510 -0.101 0.000 1.016 154 N CA 1.303 54.283 53.050 -0.116 0.000 0.872 154 N CB -0.323 38.116 38.487 -0.081 0.000 0.973 154 N HN 0.474 nan 8.380 nan 0.000 0.433 155 E N 0.510 120.627 120.200 -0.137 0.000 2.204 155 E HA -0.075 4.272 4.350 -0.005 0.000 0.195 155 E C 1.672 178.177 176.600 -0.158 0.000 0.990 155 E CA 0.759 57.126 56.400 -0.055 0.000 0.821 155 E CB -0.163 29.551 29.700 0.022 0.000 0.750 155 E HN 0.401 nan 8.360 nan 0.000 0.477 156 c N 1.567 119.913 118.600 -0.424 0.000 2.419 156 c HA -0.100 4.467 4.570 -0.005 0.000 0.281 156 c C 1.876 175.670 174.090 -0.493 0.000 1.336 156 c CA 0.347 56.143 56.329 -0.888 0.000 1.770 156 c CB -0.755 41.116 42.510 -1.065 0.000 1.929 156 c HN 0.417 nan 8.230 nan 0.000 0.509 157 D N 0.917 121.230 120.400 -0.144 0.000 2.263 157 D HA -0.116 4.521 4.640 -0.005 0.000 0.208 157 D C 2.120 178.447 176.300 0.045 0.000 0.971 157 D CA 0.878 54.883 54.000 0.008 0.000 0.867 157 D CB -0.423 40.407 40.800 0.050 0.000 0.929 157 D HN 0.703 nan 8.370 nan 0.000 0.492 158 R N -0.555 120.009 120.500 0.105 0.000 2.317 158 R HA 0.109 4.446 4.340 -0.005 0.000 0.208 158 R C 0.165 176.595 176.300 0.217 0.000 0.914 158 R CA -0.295 55.894 56.100 0.147 0.000 1.060 158 R CB -0.191 30.189 30.300 0.134 0.000 1.015 158 R HN -0.127 nan 8.270 nan 0.000 0.498 159 F N 2.863 122.752 119.950 -0.101 0.000 2.406 159 F HA 0.353 4.877 4.527 -0.004 0.000 0.327 159 F C -1.674 174.014 175.800 -0.186 0.000 1.153 159 F CA -3.101 54.807 58.000 -0.152 0.000 1.218 159 F CB 0.139 39.011 39.000 -0.213 0.000 1.215 159 F HN -0.101 nan 8.300 nan 0.000 0.570 160 P HA 0.011 nan 4.420 nan 0.000 0.266 160 P C 0.313 177.537 177.300 -0.126 0.000 1.195 160 P CA 0.116 63.092 63.100 -0.207 0.000 0.768 160 P CB 0.610 32.028 31.700 -0.469 0.000 0.838 161 D N 2.388 122.733 120.400 -0.091 0.000 2.158 161 D HA -0.185 4.452 4.640 -0.005 0.000 0.197 161 D C 1.789 178.005 176.300 -0.139 0.000 0.995 161 D CA 1.898 55.850 54.000 -0.081 0.000 0.846 161 D CB -0.445 40.323 40.800 -0.053 0.000 0.941 161 D HN 0.434 nan 8.370 nan 0.000 0.456 162 A N 0.164 122.861 122.820 -0.204 0.000 2.121 162 A HA -0.033 4.285 4.320 -0.005 0.000 0.218 162 A C 2.173 179.496 177.584 -0.436 0.000 1.154 162 A CA 0.612 52.439 52.037 -0.350 0.000 0.679 162 A CB -0.350 18.323 19.000 -0.544 0.000 0.795 162 A HN 0.223 nan 8.150 nan 0.000 0.458 163 L N -1.668 119.332 121.223 -0.371 0.000 2.640 163 L HA 0.099 4.437 4.340 -0.005 0.000 0.230 163 L C 2.027 178.756 176.870 -0.235 0.000 1.123 163 L CA 0.070 54.693 54.840 -0.360 0.000 0.900 163 L CB -0.056 41.812 42.059 -0.319 0.000 1.146 163 L HN 0.260 nan 8.230 nan 0.000 0.484 164 K N 0.891 121.163 120.400 -0.214 0.000 2.026 164 K HA -0.141 4.176 4.320 -0.005 0.000 0.208 164 K C -0.493 175.917 176.600 -0.316 0.000 1.048 164 K CA 1.459 57.538 56.287 -0.347 0.000 0.929 164 K CB -0.971 31.402 32.500 -0.212 0.000 0.713 164 K HN 0.210 nan 8.250 nan 0.000 0.439 165 P HA -0.171 nan 4.420 nan 0.000 0.216 165 P C 1.285 178.624 177.300 0.065 0.000 1.153 165 P CA 1.748 64.888 63.100 0.067 0.000 0.858 165 P CB -0.243 31.470 31.700 0.021 0.000 0.789 166 G N -1.187 107.571 108.800 -0.070 0.000 2.422 166 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.218 166 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.218 166 G C 1.824 176.740 174.900 0.027 0.000 1.140 166 G CA 0.753 45.822 45.100 -0.052 0.000 0.775 166 G HN 0.320 nan 8.290 nan 0.000 0.545 167 c N -0.210 118.307 118.600 -0.138 0.000 2.432 167 c HA -0.011 4.557 4.570 -0.005 0.000 0.277 167 c C 2.475 176.590 174.090 0.041 0.000 1.249 167 c CA 0.881 57.097 56.329 -0.188 0.000 1.725 167 c CB -1.011 41.070 42.510 -0.715 0.000 2.028 167 c HN 0.534 nan 8.230 nan 0.000 0.477 168 Y N -0.792 119.575 120.300 0.112 0.000 2.274 168 Y HA -0.128 4.419 4.550 -0.005 0.000 0.290 168 Y C 2.249 178.325 175.900 0.294 0.000 1.145 168 Y CA 1.614 59.831 58.100 0.195 0.000 1.203 168 Y CB -1.190 37.333 38.460 0.105 0.000 0.984 168 Y HN 0.660 nan 8.280 nan 0.000 0.533 169 W N 1.532 122.982 121.300 0.250 0.000 2.325 169 W HA -0.267 4.392 4.660 -0.002 0.000 0.299 169 W C 2.705 179.351 176.519 0.212 0.000 1.215 169 W CA 2.472 59.943 57.345 0.210 0.000 1.244 169 W CB -0.279 29.242 29.460 0.102 0.000 1.140 169 W HN -0.016 nan 8.180 nan 0.000 0.523 170 R N -0.634 120.033 120.500 0.278 0.000 2.105 170 R HA -0.209 4.128 4.340 -0.005 0.000 0.239 170 R C 1.889 178.012 176.300 -0.295 0.000 1.135 170 R CA 2.172 58.246 56.100 -0.044 0.000 0.967 170 R CB -0.856 29.352 30.300 -0.153 0.000 0.861 170 R HN 0.291 nan 8.270 nan 0.000 0.442 171 F N 0.213 120.206 119.950 0.073 0.000 2.530 171 F HA 0.093 4.617 4.527 -0.005 0.000 0.292 171 F C 1.779 177.568 175.800 -0.018 0.000 1.109 171 F CA 0.368 58.385 58.000 0.028 0.000 1.450 171 F CB 0.047 39.085 39.000 0.063 0.000 1.114 171 F HN 0.012 nan 8.300 nan 0.000 0.560 172 D N -0.830 119.663 120.400 0.154 0.000 2.297 172 D HA -0.147 4.491 4.640 -0.005 0.000 0.233 172 D C 1.835 178.124 176.300 -0.018 0.000 1.056 172 D CA 0.810 54.859 54.000 0.081 0.000 0.938 172 D CB -1.064 39.822 40.800 0.143 0.000 1.048 172 D HN 0.208 nan 8.370 nan 0.000 0.442 173 W N 0.338 121.464 121.300 -0.291 0.000 2.381 173 W HA -0.135 4.525 4.660 0.000 0.000 0.301 173 W C 1.899 178.169 176.519 -0.415 0.000 1.205 173 W CA 0.910 58.044 57.345 -0.353 0.000 1.285 173 W CB -0.266 28.906 29.460 -0.481 0.000 1.133 173 W HN -0.095 nan 8.180 nan 0.000 0.521 174 F N 1.425 121.014 119.950 -0.602 0.000 2.780 174 F HA 0.094 4.619 4.527 -0.003 0.000 0.299 174 F C 1.247 176.759 175.800 -0.480 0.000 1.146 174 F CA 0.992 58.618 58.000 -0.624 0.000 1.428 174 F CB -0.473 37.999 39.000 -0.880 0.000 1.115 174 F HN -0.151 nan 8.300 nan 0.000 0.583 175 K N 0.708 120.923 120.400 -0.309 0.000 3.088 175 K HA -0.352 3.965 4.320 -0.005 0.000 0.273 175 K C 0.309 176.738 176.600 -0.286 0.000 1.111 175 K CA 0.734 56.858 56.287 -0.272 0.000 0.803 175 K CB -1.991 30.311 32.500 -0.331 0.000 1.226 175 K HN 0.362 nan 8.250 nan 0.000 0.485 176 N N -1.460 117.043 118.700 -0.328 0.000 2.708 176 N HA -0.216 4.521 4.740 -0.005 0.000 0.249 176 N C -0.286 174.998 175.510 -0.376 0.000 1.097 176 N CA 1.060 53.896 53.050 -0.356 0.000 0.710 176 N CB -0.806 37.570 38.487 -0.185 0.000 1.032 176 N HN 0.566 nan 8.380 nan 0.000 0.551 177 A N 0.224 122.632 122.820 -0.687 0.000 2.540 177 A HA 0.225 4.542 4.320 -0.005 0.000 0.239 177 A C 0.234 177.560 177.584 -0.430 0.000 1.061 177 A CA 0.449 52.060 52.037 -0.709 0.000 0.758 177 A CB 0.204 18.482 19.000 -1.204 0.000 0.991 177 A HN 0.463 nan 8.150 nan 0.000 0.502 178 D N 1.930 122.191 120.400 -0.232 0.000 2.454 178 D HA 0.292 4.929 4.640 -0.005 0.000 0.225 178 D C -0.373 175.910 176.300 -0.029 0.000 1.081 178 D CA 0.006 53.960 54.000 -0.078 0.000 0.864 178 D CB -0.078 40.697 40.800 -0.042 0.000 1.040 178 D HN 0.471 nan 8.370 nan 0.000 0.517 179 N N 2.979 121.714 118.700 0.058 0.000 2.688 179 N HA -0.124 4.613 4.740 -0.005 0.000 0.258 179 N C -2.321 173.246 175.510 0.095 0.000 1.016 179 N CA 0.357 53.480 53.050 0.121 0.000 0.747 179 N CB -1.044 37.497 38.487 0.090 0.000 0.895 179 N HN 0.477 nan 8.380 nan 0.000 0.543 180 P HA 0.071 nan 4.420 nan 0.000 0.269 180 P C 0.330 177.801 177.300 0.286 0.000 1.209 180 P CA -0.039 63.121 63.100 0.100 0.000 0.776 180 P CB 0.705 32.375 31.700 -0.049 0.000 0.876 181 S N 1.961 117.769 115.700 0.181 0.000 2.669 181 S HA 0.795 5.263 4.470 -0.005 0.000 0.270 181 S C -0.219 174.521 174.600 0.235 0.000 1.225 181 S CA -0.389 57.851 58.200 0.066 0.000 0.991 181 S CB 0.224 63.384 63.200 -0.067 0.000 0.987 181 S HN 0.506 nan 8.310 nan 0.000 0.552 182 F N -2.207 117.797 119.950 0.089 0.000 2.741 182 F HA 0.779 5.303 4.527 -0.006 0.000 0.313 182 F C -0.586 175.223 175.800 0.016 0.000 1.153 182 F CA -1.116 56.886 58.000 0.004 0.000 0.931 182 F CB 1.190 40.066 39.000 -0.207 0.000 1.335 182 F HN 0.664 nan 8.300 nan 0.000 0.460 183 S N 1.175 117.015 115.700 0.233 0.000 2.509 183 S HA 0.870 5.337 4.470 -0.005 0.000 0.297 183 S C -1.159 173.635 174.600 0.324 0.000 1.118 183 S CA -0.448 57.864 58.200 0.186 0.000 1.074 183 S CB 0.741 63.978 63.200 0.061 0.000 1.038 183 S HN 0.978 nan 8.310 nan 0.000 0.498 184 F N 1.846 121.853 119.950 0.094 0.000 2.626 184 F HA 0.854 5.378 4.527 -0.005 0.000 0.311 184 F C -0.750 175.098 175.800 0.080 0.000 1.088 184 F CA -1.214 56.804 58.000 0.031 0.000 0.949 184 F CB 1.150 40.109 39.000 -0.068 0.000 1.322 184 F HN 0.758 nan 8.300 nan 0.000 0.461 185 R N 1.243 121.824 120.500 0.136 0.000 2.771 185 R HA 0.508 4.846 4.340 -0.005 0.000 0.274 185 R C -1.568 174.891 176.300 0.264 0.000 0.987 185 R CA -1.028 55.126 56.100 0.089 0.000 0.908 185 R CB 2.072 32.397 30.300 0.041 0.000 1.213 185 R HN 0.894 nan 8.270 nan 0.000 0.468 186 Q N 1.852 121.771 119.800 0.199 0.000 2.286 186 Q HA 0.395 4.732 4.340 -0.005 0.000 0.257 186 Q C -0.509 175.382 176.000 -0.181 0.000 0.941 186 Q CA -0.624 55.110 55.803 -0.115 0.000 0.912 186 Q CB 1.361 29.865 28.738 -0.389 0.000 1.192 186 Q HN 0.563 nan 8.270 nan 0.000 0.410 187 V N 0.546 120.302 119.914 -0.264 0.000 3.141 187 V HA 0.463 4.580 4.120 -0.005 0.000 0.312 187 V C -0.775 175.261 176.094 -0.097 0.000 1.157 187 V CA -1.251 61.004 62.300 -0.074 0.000 1.041 187 V CB 1.595 33.411 31.823 -0.012 0.000 1.071 187 V HN 0.920 nan 8.190 nan 0.000 0.441 188 Q N 0.587 120.422 119.800 0.058 0.000 2.337 188 Q HA 0.256 4.593 4.340 -0.005 0.000 0.270 188 Q C -0.501 175.501 176.000 0.004 0.000 1.002 188 Q CA -0.335 55.507 55.803 0.065 0.000 0.888 188 Q CB 0.910 29.712 28.738 0.107 0.000 1.222 188 Q HN 0.939 nan 8.270 nan 0.000 0.400 189 c N 6.532 125.127 118.600 -0.007 0.000 2.637 189 c HA 0.281 4.849 4.570 -0.005 0.000 0.418 189 c C -1.933 172.170 174.090 0.023 0.000 1.319 189 c CA -1.106 55.217 56.329 -0.010 0.000 1.949 189 c CB -0.515 41.997 42.510 0.004 0.000 2.639 189 c HN 0.751 nan 8.230 nan 0.000 0.594 190 P HA 0.136 nan 4.420 nan 0.000 0.269 190 P C 0.287 177.632 177.300 0.074 0.000 1.209 190 P CA 0.225 63.354 63.100 0.050 0.000 0.776 190 P CB 0.491 32.222 31.700 0.052 0.000 0.876 191 A N 2.747 125.615 122.820 0.081 0.000 1.978 191 A HA -0.223 4.094 4.320 -0.005 0.000 0.220 191 A C 1.828 179.492 177.584 0.133 0.000 1.170 191 A CA 1.643 53.737 52.037 0.094 0.000 0.636 191 A CB -1.028 18.020 19.000 0.078 0.000 0.810 191 A HN 0.536 nan 8.150 nan 0.000 0.448 192 E N 0.042 120.341 120.200 0.166 0.000 2.160 192 E HA -0.120 4.227 4.350 -0.005 0.000 0.195 192 E C 1.824 178.626 176.600 0.337 0.000 0.991 192 E CA 1.001 57.556 56.400 0.259 0.000 0.810 192 E CB -0.275 29.648 29.700 0.371 0.000 0.742 192 E HN 0.670 nan 8.360 nan 0.000 0.466 193 L N -0.508 120.868 121.223 0.254 0.000 2.127 193 L HA -0.045 4.292 4.340 -0.005 0.000 0.203 193 L C 2.118 179.192 176.870 0.340 0.000 1.080 193 L CA 0.430 55.451 54.840 0.302 0.000 0.768 193 L CB -0.208 41.887 42.059 0.059 0.000 0.924 193 L HN 0.051 nan 8.230 nan 0.000 0.444 194 V N 0.441 120.483 119.914 0.213 0.000 2.594 194 V HA -0.237 3.880 4.120 -0.005 0.000 0.253 194 V C 2.701 178.906 176.094 0.185 0.000 1.069 194 V CA 1.595 63.999 62.300 0.173 0.000 1.082 194 V CB -0.706 31.183 31.823 0.111 0.000 0.680 194 V HN 0.455 nan 8.190 nan 0.000 0.469 195 A N -0.030 122.904 122.820 0.189 0.000 2.070 195 A HA -0.183 4.134 4.320 -0.005 0.000 0.220 195 A C 2.343 180.041 177.584 0.190 0.000 1.159 195 A CA 1.610 53.748 52.037 0.168 0.000 0.656 195 A CB -0.344 18.732 19.000 0.128 0.000 0.800 195 A HN 0.539 nan 8.150 nan 0.000 0.453 196 R N -1.181 119.462 120.500 0.239 0.000 2.223 196 R HA 0.029 4.367 4.340 -0.005 0.000 0.198 196 R C 2.012 178.427 176.300 0.192 0.000 0.984 196 R CA 1.348 57.559 56.100 0.186 0.000 1.018 196 R CB 0.003 30.433 30.300 0.218 0.000 0.945 196 R HN 0.659 nan 8.270 nan 0.000 0.479 197 T N -4.486 110.198 114.554 0.216 0.000 3.015 197 T HA 0.225 4.572 4.350 -0.005 0.000 0.250 197 T C 1.570 176.316 174.700 0.076 0.000 1.057 197 T CA 0.467 62.663 62.100 0.160 0.000 1.066 197 T CB 0.832 69.755 68.868 0.092 0.000 0.959 197 T HN 0.264 nan 8.240 nan 0.000 0.488 198 G N 0.588 109.455 108.800 0.112 0.000 2.184 198 G HA2 -0.268 3.690 3.960 -0.005 0.000 0.264 198 G HA3 -0.268 3.690 3.960 -0.005 0.000 0.264 198 G C 0.251 175.072 174.900 -0.132 0.000 0.975 198 G CA 0.021 45.096 45.100 -0.042 0.000 0.642 198 G HN 0.900 nan 8.290 nan 0.000 0.536 199 c N 1.342 119.895 118.600 -0.079 0.000 2.271 199 c HA 0.828 5.395 4.570 -0.005 0.000 0.323 199 c C 0.427 174.508 174.090 -0.016 0.000 1.245 199 c CA -0.887 55.392 56.329 -0.082 0.000 1.548 199 c CB 0.273 42.732 42.510 -0.084 0.000 2.214 199 c HN 0.516 nan 8.230 nan 0.000 0.477 200 R N 4.985 125.470 120.500 -0.024 0.000 2.561 200 R HA 0.543 4.880 4.340 -0.005 0.000 0.297 200 R C -0.365 175.933 176.300 -0.003 0.000 0.969 200 R CA -0.541 55.560 56.100 0.002 0.000 0.879 200 R CB 1.033 31.342 30.300 0.015 0.000 1.178 200 R HN 0.820 nan 8.270 nan 0.000 0.445 201 R N 1.777 122.284 120.500 0.011 0.000 2.582 201 R HA 0.022 4.359 4.340 -0.005 0.000 0.271 201 R C 1.139 177.457 176.300 0.029 0.000 1.078 201 R CA -0.285 55.825 56.100 0.018 0.000 1.127 201 R CB 0.489 30.809 30.300 0.034 0.000 1.038 201 R HN 0.693 nan 8.270 nan 0.000 0.500 202 N N 1.153 119.866 118.700 0.023 0.000 2.459 202 N HA -0.151 4.586 4.740 -0.005 0.000 0.181 202 N C 0.245 175.782 175.510 0.045 0.000 1.046 202 N CA 1.140 54.205 53.050 0.024 0.000 0.904 202 N CB -0.026 38.467 38.487 0.010 0.000 0.964 202 N HN 0.615 nan 8.380 nan 0.000 0.444 203 D N -1.410 119.039 120.400 0.082 0.000 2.368 203 D HA 0.040 4.678 4.640 -0.005 0.000 0.218 203 D C 0.707 177.136 176.300 0.215 0.000 1.112 203 D CA -0.318 53.753 54.000 0.118 0.000 0.834 203 D CB -0.193 40.702 40.800 0.157 0.000 0.953 203 D HN 0.030 nan 8.370 nan 0.000 0.505 204 D N 0.699 121.207 120.400 0.182 0.000 2.221 204 D HA -0.086 4.551 4.640 -0.005 0.000 0.204 204 D C 2.176 178.606 176.300 0.217 0.000 0.982 204 D CA 1.553 55.685 54.000 0.220 0.000 0.857 204 D CB -0.288 40.575 40.800 0.104 0.000 0.934 204 D HN 0.351 nan 8.370 nan 0.000 0.475 205 G N -0.864 107.997 108.800 0.103 0.000 2.848 205 G HA2 -0.146 3.811 3.960 -0.005 0.000 0.208 205 G HA3 -0.146 3.811 3.960 -0.005 0.000 0.208 205 G C 1.246 176.123 174.900 -0.039 0.000 1.152 205 G CA -0.031 45.093 45.100 0.040 0.000 0.789 205 G HN 0.157 nan 8.290 nan 0.000 0.531 206 N N -0.114 118.495 118.700 -0.152 0.000 2.336 206 N HA 0.191 4.928 4.740 -0.005 0.000 0.189 206 N C -0.640 174.427 175.510 -0.738 0.000 1.113 206 N CA 0.035 52.816 53.050 -0.449 0.000 0.858 206 N CB 0.246 38.366 38.487 -0.612 0.000 0.970 206 N HN 0.224 nan 8.380 nan 0.000 0.471 207 F N 0.838 120.790 119.950 0.003 0.000 2.575 207 F HA 0.501 5.025 4.527 -0.005 0.000 0.330 207 F C -1.781 174.021 175.800 0.004 0.000 1.056 207 F CA -2.452 55.550 58.000 0.004 0.000 0.964 207 F CB 0.861 39.857 39.000 -0.006 0.000 1.258 207 F HN -0.198 nan 8.300 nan 0.000 0.484 208 P HA 0.325 nan 4.420 nan 0.000 0.272 208 P C -1.197 176.168 177.300 0.109 0.000 1.223 208 P CA -0.279 62.890 63.100 0.115 0.000 0.784 208 P CB 0.882 32.641 31.700 0.098 0.000 0.923 209 A N 1.925 124.788 122.820 0.073 0.000 2.282 209 A HA 0.584 4.901 4.320 -0.005 0.000 0.319 209 A C -0.387 177.228 177.584 0.053 0.000 1.121 209 A CA -0.626 51.446 52.037 0.059 0.000 0.836 209 A CB 0.804 19.830 19.000 0.045 0.000 1.146 209 A HN 0.353 nan 8.150 nan 0.000 0.494 210 V N 1.105 121.050 119.914 0.052 0.000 2.667 210 V HA 0.317 4.434 4.120 -0.005 0.000 0.308 210 V C -0.158 175.946 176.094 0.017 0.000 1.048 210 V CA -0.499 61.836 62.300 0.059 0.000 0.928 210 V CB 1.700 33.592 31.823 0.115 0.000 1.004 210 V HN 0.952 nan 8.190 nan 0.000 0.444 211 Q N 3.677 123.462 119.800 -0.026 0.000 2.360 211 Q HA 0.458 4.795 4.340 -0.005 0.000 0.254 211 Q C -0.880 174.974 176.000 -0.244 0.000 0.975 211 Q CA -0.563 55.187 55.803 -0.088 0.000 0.912 211 Q CB 1.469 30.163 28.738 -0.074 0.000 1.212 211 Q HN 0.490 nan 8.270 nan 0.000 0.452 212 I N 4.461 124.890 120.570 -0.235 0.000 2.471 212 I HA 0.187 4.355 4.170 -0.005 0.000 0.286 212 I C -1.539 174.386 176.117 -0.320 0.000 1.079 212 I CA -1.996 59.049 61.300 -0.425 0.000 1.398 212 I CB -0.437 37.467 38.000 -0.159 0.000 1.403 212 I HN 0.410 nan 8.210 nan 0.000 0.530 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 62.963 63.100 -0.229 0.000 0.800 213 P CB 0.000 31.588 31.700 -0.186 0.000 0.726