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 2o18_1_C DATA FIRST_RESID 13 DATA SEQUENCE TEVTVLEGKT XGTFWRASIP GIDAKRSAEL KEKIQTQLDA DDQLLSTYKK DATA SEQUENCE DSALXRFNDS QSLSPWPVSE AXADIVTTSL RIGAKTDGAX DITVGPLVNL DATA SEQUENCE WGFGPEQQPV QIPSQEQIDA XKAKTGLQHL TVINQSHQQY LQKDLPDLYV DATA SEQUENCE DLSTVGEGYA ADHLARLXEQ EGISRYLVSV GGALNSRGXN GEGLPWRVAI DATA SEQUENCE QKPTXXXXXV QAVVDINGHG ISTSGSYRNY YELDGKRLSH VIDPQTGRPI DATA SEQUENCE EHNLVSVTVI APTALEADAW DTGLXVLGPE KAKEVVRREG LAVYXITKEG DATA SEQUENCE DSFKTWXSPQ FKSFLVSE 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.687 174.700 -0.021 0.000 1.109 13 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 13 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 14 E N 1.177 121.376 120.200 -0.001 0.000 2.238 14 E HA 0.651 4.999 4.350 -0.003 0.000 0.267 14 E C -1.367 175.258 176.600 0.041 0.000 0.887 14 E CA -0.795 55.613 56.400 0.013 0.000 0.769 14 E CB 3.022 32.732 29.700 0.016 0.000 1.187 14 E HN 0.256 nan 8.360 nan 0.000 0.416 15 V N 1.881 121.831 119.914 0.060 0.000 2.532 15 V HA 0.284 4.402 4.120 -0.003 0.000 0.295 15 V C -0.077 176.081 176.094 0.107 0.000 1.041 15 V CA -0.449 61.925 62.300 0.122 0.000 0.926 15 V CB 1.876 33.804 31.823 0.176 0.000 0.992 15 V HN 0.692 nan 8.190 nan 0.000 0.457 16 T N 4.068 118.695 114.554 0.123 0.000 2.756 16 T HA 0.467 4.815 4.350 -0.003 0.000 0.290 16 T C -0.359 174.393 174.700 0.087 0.000 0.985 16 T CA -0.260 61.892 62.100 0.087 0.000 0.955 16 T CB 1.130 70.045 68.868 0.078 0.000 0.930 16 T HN 0.345 nan 8.240 nan 0.000 0.451 17 V N 5.963 125.910 119.914 0.056 0.000 2.347 17 V HA 0.429 4.547 4.120 -0.003 0.000 0.280 17 V C -0.008 176.083 176.094 -0.006 0.000 1.021 17 V CA -0.752 61.566 62.300 0.030 0.000 0.847 17 V CB 0.888 32.716 31.823 0.009 0.000 0.990 17 V HN 0.731 nan 8.190 nan 0.000 0.444 18 L N 4.774 126.001 121.223 0.007 0.000 2.334 18 L HA 0.730 5.069 4.340 -0.003 0.000 0.275 18 L C -0.001 176.682 176.870 -0.313 0.000 1.036 18 L CA -0.448 54.378 54.840 -0.023 0.000 0.807 18 L CB 1.750 43.922 42.059 0.189 0.000 1.231 18 L HN 0.602 nan 8.230 nan 0.000 0.438 19 E N -0.018 119.832 120.200 -0.583 0.000 2.433 19 E HA 0.763 5.112 4.350 -0.003 0.000 0.278 19 E C -0.762 175.116 176.600 -1.204 0.000 0.976 19 E CA -0.705 55.050 56.400 -1.075 0.000 0.793 19 E CB 2.871 32.237 29.700 -0.557 0.000 1.311 19 E HN 0.749 nan 8.360 nan 0.000 0.460 20 G N 0.766 108.651 108.800 -1.526 0.000 2.494 20 G HA2 0.438 4.396 3.960 -0.003 0.000 0.308 20 G HA3 0.438 4.396 3.960 -0.003 0.000 0.308 20 G C -1.613 173.134 174.900 -0.255 0.000 1.263 20 G CA -0.710 44.032 45.100 -0.597 0.000 0.840 20 G HN 0.233 nan 8.290 nan 0.000 0.479 21 K N -0.623 119.936 120.400 0.265 0.000 2.375 21 K HA 0.799 5.117 4.320 -0.003 0.000 0.249 21 K C -0.993 175.821 176.600 0.357 0.000 0.942 21 K CA -0.651 55.802 56.287 0.276 0.000 0.806 21 K CB 2.440 35.029 32.500 0.149 0.000 1.227 21 K HN 0.675 nan 8.250 nan 0.000 0.430 25 T N -0.478 113.970 114.554 -0.178 0.000 2.669 25 T HA 0.744 5.092 4.350 -0.003 0.000 0.283 25 T C -1.568 172.918 174.700 -0.356 0.000 1.019 25 T CA -0.512 61.398 62.100 -0.318 0.000 1.039 25 T CB 1.167 69.980 68.868 -0.092 0.000 1.374 25 T HN 0.002 nan 8.240 nan 0.000 0.523 26 F N 2.440 122.430 119.950 0.066 0.000 2.422 26 F HA 0.653 5.178 4.527 -0.003 0.000 0.333 26 F C 0.211 176.070 175.800 0.097 0.000 1.095 26 F CA -1.041 56.974 58.000 0.026 0.000 1.038 26 F CB 1.038 40.009 39.000 -0.048 0.000 1.156 26 F HN 0.489 nan 8.300 nan 0.000 0.483 27 W N 2.787 124.204 121.300 0.194 0.000 2.719 27 W HA 0.851 5.510 4.660 -0.003 0.000 0.352 27 W C -1.529 175.032 176.519 0.070 0.000 1.085 27 W CA -1.169 56.230 57.345 0.090 0.000 1.187 27 W CB 1.742 31.226 29.460 0.039 0.000 1.417 27 W HN 0.603 nan 8.180 nan 0.000 0.557 28 R N 1.418 122.096 120.500 0.298 0.000 2.561 28 R HA 0.569 4.907 4.340 -0.003 0.000 0.266 28 R C -1.870 174.564 176.300 0.223 0.000 1.091 28 R CA -0.432 55.703 56.100 0.057 0.000 0.927 28 R CB 1.989 32.268 30.300 -0.036 0.000 1.240 28 R HN 0.727 nan 8.270 nan 0.000 0.449 29 A N 2.459 125.396 122.820 0.195 0.000 2.375 29 A HA 0.468 4.786 4.320 -0.003 0.000 0.291 29 A C -1.078 176.531 177.584 0.042 0.000 1.160 29 A CA -0.533 51.582 52.037 0.131 0.000 0.747 29 A CB 1.724 20.844 19.000 0.200 0.000 1.170 29 A HN 0.534 nan 8.150 nan 0.000 0.458 30 S N 2.133 117.806 115.700 -0.045 0.000 2.399 30 S HA 0.526 4.994 4.470 -0.003 0.000 0.301 30 S C -0.272 174.267 174.600 -0.101 0.000 1.093 30 S CA -0.051 58.134 58.200 -0.025 0.000 1.077 30 S CB -0.205 63.001 63.200 0.010 0.000 0.980 30 S HN 0.587 nan 8.310 nan 0.000 0.494 31 I N 5.494 126.119 120.570 0.091 0.000 2.910 31 I HA 0.548 4.717 4.170 -0.003 0.000 0.310 31 I C -2.241 174.050 176.117 0.291 0.000 1.043 31 I CA -2.317 59.081 61.300 0.164 0.000 1.053 31 I CB 1.924 39.983 38.000 0.098 0.000 1.242 31 I HN 0.307 nan 8.210 nan 0.000 0.452 32 P HA 0.182 nan 4.420 nan 0.000 0.280 32 P C -0.354 177.027 177.300 0.135 0.000 1.244 32 P CA -0.291 62.945 63.100 0.227 0.000 0.784 32 P CB 0.530 32.353 31.700 0.205 0.000 0.913 33 G N 3.079 111.939 108.800 0.101 0.000 2.889 33 G HA2 -0.039 3.919 3.960 -0.003 0.000 0.299 33 G HA3 -0.039 3.919 3.960 -0.003 0.000 0.299 33 G C -0.329 174.607 174.900 0.060 0.000 0.318 33 G CA 0.207 45.348 45.100 0.068 0.000 1.186 33 G HN 0.479 nan 8.290 nan 0.000 0.189 34 I N 1.830 122.432 120.570 0.053 0.000 2.934 34 I HA 0.347 4.516 4.170 -0.003 0.000 0.306 34 I C 0.339 176.476 176.117 0.034 0.000 1.110 34 I CA -1.035 60.291 61.300 0.044 0.000 1.019 34 I CB 1.905 39.934 38.000 0.048 0.000 1.227 34 I HN 0.537 nan 8.210 nan 0.000 0.434 35 D N 2.087 122.503 120.400 0.027 0.000 2.111 35 D HA 0.110 4.748 4.640 -0.003 0.000 0.247 35 D C 0.623 176.936 176.300 0.022 0.000 1.266 35 D CA 0.566 54.579 54.000 0.022 0.000 0.959 35 D CB 0.253 41.063 40.800 0.018 0.000 1.258 35 D HN 0.560 nan 8.370 nan 0.000 0.534 36 A N -0.652 122.179 122.820 0.019 0.000 1.909 36 A HA -0.006 4.312 4.320 -0.003 0.000 0.209 36 A C 1.929 179.524 177.584 0.019 0.000 1.247 36 A CA 0.976 53.024 52.037 0.018 0.000 0.660 36 A CB -0.382 18.627 19.000 0.015 0.000 0.910 36 A HN 0.447 nan 8.150 nan 0.000 0.465 37 K N -0.122 120.287 120.400 0.016 0.000 2.032 37 K HA -0.240 4.079 4.320 -0.003 0.000 0.209 37 K C 2.279 178.888 176.600 0.015 0.000 1.048 37 K CA 1.932 58.227 56.287 0.014 0.000 0.927 37 K CB -0.160 32.346 32.500 0.011 0.000 0.712 37 K HN 0.261 nan 8.250 nan 0.000 0.441 38 R N 0.683 121.192 120.500 0.015 0.000 2.083 38 R HA -0.094 4.244 4.340 -0.003 0.000 0.237 38 R C 2.239 178.551 176.300 0.020 0.000 1.137 38 R CA 2.285 58.394 56.100 0.015 0.000 0.951 38 R CB -1.097 29.213 30.300 0.017 0.000 0.851 38 R HN 0.208 nan 8.270 nan 0.000 0.434 39 S N -0.744 114.972 115.700 0.026 0.000 2.382 39 S HA -0.079 4.389 4.470 -0.003 0.000 0.228 39 S C 1.890 176.514 174.600 0.040 0.000 1.027 39 S CA 1.234 59.455 58.200 0.035 0.000 0.991 39 S CB -0.451 62.771 63.200 0.036 0.000 0.823 39 S HN 0.556 nan 8.310 nan 0.000 0.469 40 A N 0.822 123.661 122.820 0.032 0.000 1.929 40 A HA 0.016 4.334 4.320 -0.003 0.000 0.216 40 A C 1.977 179.578 177.584 0.028 0.000 1.176 40 A CA 1.346 53.404 52.037 0.034 0.000 0.628 40 A CB -0.599 18.416 19.000 0.026 0.000 0.816 40 A HN 0.670 nan 8.150 nan 0.000 0.444 41 E N -0.238 119.973 120.200 0.018 0.000 2.110 41 E HA -0.129 4.219 4.350 -0.003 0.000 0.193 41 E C 1.950 178.549 176.600 -0.001 0.000 0.988 41 E CA 0.840 57.244 56.400 0.006 0.000 0.804 41 E CB -0.200 29.500 29.700 0.001 0.000 0.745 41 E HN 0.577 nan 8.360 nan 0.000 0.458 42 L N 1.116 122.342 121.223 0.005 0.000 1.961 42 L HA -0.210 4.128 4.340 -0.003 0.000 0.210 42 L C 2.714 179.584 176.870 -0.001 0.000 1.072 42 L CA 1.316 56.151 54.840 -0.009 0.000 0.749 42 L CB -0.403 41.659 42.059 0.006 0.000 0.889 42 L HN 0.105 nan 8.230 nan 0.000 0.432 43 K N -0.035 120.404 120.400 0.064 0.000 2.059 43 K HA -0.283 4.035 4.320 -0.003 0.000 0.212 43 K C 1.957 178.591 176.600 0.056 0.000 1.050 43 K CA 1.718 58.088 56.287 0.138 0.000 0.927 43 K CB -0.150 32.461 32.500 0.184 0.000 0.714 43 K HN 0.243 nan 8.250 nan 0.000 0.447 44 E N 0.934 121.154 120.200 0.032 0.000 2.049 44 E HA -0.198 4.150 4.350 -0.003 0.000 0.198 44 E C 1.962 178.536 176.600 -0.042 0.000 1.007 44 E CA 1.295 57.699 56.400 0.006 0.000 0.809 44 E CB -0.006 29.697 29.700 0.005 0.000 0.749 44 E HN 0.212 nan 8.360 nan 0.000 0.450 45 K N 0.415 120.777 120.400 -0.063 0.000 2.032 45 K HA -0.126 4.192 4.320 -0.003 0.000 0.209 45 K C 2.434 178.928 176.600 -0.176 0.000 1.048 45 K CA 0.922 57.146 56.287 -0.104 0.000 0.927 45 K CB -0.712 31.726 32.500 -0.105 0.000 0.712 45 K HN 0.262 nan 8.250 nan 0.000 0.441 46 I N 0.986 121.417 120.570 -0.232 0.000 2.127 46 I HA -0.324 3.844 4.170 -0.003 0.000 0.241 46 I C 2.751 178.579 176.117 -0.482 0.000 1.075 46 I CA 1.323 62.368 61.300 -0.425 0.000 1.334 46 I CB -0.293 37.356 38.000 -0.584 0.000 1.040 46 I HN 0.161 nan 8.210 nan 0.000 0.405 47 Q N 0.739 120.338 119.800 -0.334 0.000 2.096 47 Q HA -0.177 4.161 4.340 -0.003 0.000 0.204 47 Q C 2.102 178.011 176.000 -0.152 0.000 0.982 47 Q CA 2.466 58.141 55.803 -0.213 0.000 0.850 47 Q CB -0.473 28.273 28.738 0.013 0.000 0.901 47 Q HN 0.423 nan 8.270 nan 0.000 0.422 48 T N 0.354 114.837 114.554 -0.119 0.000 2.652 48 T HA -0.248 4.100 4.350 -0.003 0.000 0.267 48 T C 1.603 176.242 174.700 -0.101 0.000 1.039 48 T CA 1.619 63.669 62.100 -0.083 0.000 1.153 48 T CB -0.369 68.459 68.868 -0.067 0.000 0.863 48 T HN 0.510 nan 8.240 nan 0.000 0.428 49 Q N 0.320 120.026 119.800 -0.157 0.000 2.096 49 Q HA -0.085 4.253 4.340 -0.003 0.000 0.204 49 Q C 2.323 178.243 176.000 -0.133 0.000 0.982 49 Q CA 1.314 57.021 55.803 -0.160 0.000 0.850 49 Q CB -0.329 28.231 28.738 -0.296 0.000 0.901 49 Q HN 0.489 nan 8.270 nan 0.000 0.422 50 L N 0.609 121.700 121.223 -0.220 0.000 2.083 50 L HA -0.200 4.138 4.340 -0.003 0.000 0.209 50 L C 1.956 178.783 176.870 -0.072 0.000 1.083 50 L CA 1.129 55.859 54.840 -0.183 0.000 0.752 50 L CB -0.354 41.493 42.059 -0.353 0.000 0.899 50 L HN 0.278 nan 8.230 nan 0.000 0.433 51 D N 0.062 120.425 120.400 -0.062 0.000 2.144 51 D HA -0.140 4.498 4.640 -0.003 0.000 0.199 51 D C 2.180 178.483 176.300 0.005 0.000 0.984 51 D CA 1.379 55.372 54.000 -0.012 0.000 0.834 51 D CB 0.040 40.837 40.800 -0.005 0.000 0.955 51 D HN 0.305 nan 8.370 nan 0.000 0.465 52 A N 0.802 123.623 122.820 0.002 0.000 1.969 52 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 52 A C 1.746 179.360 177.584 0.051 0.000 1.169 52 A CA 1.320 53.372 52.037 0.025 0.000 0.635 52 A CB -0.144 18.873 19.000 0.029 0.000 0.810 52 A HN 0.010 nan 8.150 nan 0.000 0.445 53 D N -0.193 120.251 120.400 0.074 0.000 2.149 53 D HA -0.101 4.537 4.640 -0.003 0.000 0.201 53 D C 1.470 177.806 176.300 0.060 0.000 0.972 53 D CA 1.120 55.189 54.000 0.115 0.000 0.835 53 D CB -0.296 40.623 40.800 0.198 0.000 0.966 53 D HN 0.347 nan 8.370 nan 0.000 0.476 54 D N 0.479 120.903 120.400 0.040 0.000 2.097 54 D HA -0.169 4.469 4.640 -0.003 0.000 0.195 54 D C 1.918 178.230 176.300 0.020 0.000 0.989 54 D CA 0.938 54.953 54.000 0.024 0.000 0.827 54 D CB 0.002 40.820 40.800 0.029 0.000 0.966 54 D HN 0.020 nan 8.370 nan 0.000 0.456 55 Q N -0.160 119.656 119.800 0.026 0.000 2.364 55 Q HA -0.067 4.271 4.340 -0.003 0.000 0.209 55 Q C 1.919 177.931 176.000 0.019 0.000 0.977 55 Q CA 0.755 56.574 55.803 0.027 0.000 0.885 55 Q CB -0.322 28.433 28.738 0.028 0.000 0.941 55 Q HN 0.338 nan 8.270 nan 0.000 0.464 56 L N -1.240 119.989 121.223 0.010 0.000 2.102 56 L HA 0.101 4.439 4.340 -0.003 0.000 0.202 56 L C 1.620 178.471 176.870 -0.032 0.000 1.076 56 L CA 1.491 56.324 54.840 -0.011 0.000 0.761 56 L CB -0.061 41.981 42.059 -0.028 0.000 0.921 56 L HN 0.334 nan 8.230 nan 0.000 0.444 57 L N -1.849 119.351 121.223 -0.039 0.000 2.316 57 L HA 0.173 4.511 4.340 -0.003 0.000 0.207 57 L C 1.301 178.129 176.870 -0.069 0.000 1.070 57 L CA 0.040 54.842 54.840 -0.064 0.000 0.820 57 L CB -0.476 41.541 42.059 -0.070 0.000 0.992 57 L HN 0.023 nan 8.230 nan 0.000 0.466 58 S N 0.631 116.294 115.700 -0.062 0.000 2.810 58 S HA -0.106 4.362 4.470 -0.003 0.000 0.329 58 S C 1.405 175.966 174.600 -0.065 0.000 1.231 58 S CA 0.537 58.679 58.200 -0.097 0.000 1.042 58 S CB 0.326 63.509 63.200 -0.028 0.000 0.756 58 S HN 0.494 nan 8.310 nan 0.000 0.504 59 T N 2.904 117.380 114.554 -0.130 0.000 3.100 59 T HA 0.122 4.471 4.350 -0.003 0.000 0.253 59 T C 1.221 176.046 174.700 0.208 0.000 1.118 59 T CA 0.315 62.433 62.100 0.029 0.000 1.058 59 T CB -0.304 68.612 68.868 0.080 0.000 0.953 59 T HN 0.791 nan 8.240 nan 0.000 0.515 60 Y N 1.432 121.769 120.300 0.061 0.000 2.544 60 Y HA 0.270 4.819 4.550 -0.003 0.000 0.286 60 Y C 0.884 176.810 175.900 0.043 0.000 1.141 60 Y CA -0.435 57.695 58.100 0.051 0.000 1.299 60 Y CB 0.255 38.738 38.460 0.038 0.000 1.030 60 Y HN 0.143 nan 8.280 nan 0.000 0.543 61 K N 0.724 121.236 120.400 0.186 0.000 2.358 61 K HA 0.205 4.524 4.320 -0.003 0.000 0.260 61 K C -0.093 176.565 176.600 0.096 0.000 0.956 61 K CA -0.611 55.747 56.287 0.119 0.000 0.834 61 K CB 1.653 34.208 32.500 0.092 0.000 1.102 61 K HN -0.159 nan 8.250 nan 0.000 0.431 62 K N 0.774 121.225 120.400 0.085 0.000 2.555 62 K HA -0.080 4.238 4.320 -0.003 0.000 0.193 62 K C 0.589 177.227 176.600 0.065 0.000 1.032 62 K CA 0.683 57.014 56.287 0.074 0.000 1.004 62 K CB -0.019 32.520 32.500 0.065 0.000 0.804 62 K HN 0.439 nan 8.250 nan 0.000 0.496 63 D N -0.231 120.207 120.400 0.064 0.000 2.407 63 D HA 0.003 4.641 4.640 -0.003 0.000 0.208 63 D C -0.239 176.100 176.300 0.067 0.000 1.083 63 D CA -0.067 53.971 54.000 0.063 0.000 0.844 63 D CB 0.275 41.108 40.800 0.055 0.000 0.967 63 D HN 0.112 nan 8.370 nan 0.000 0.506 64 S N -0.620 115.116 115.700 0.061 0.000 2.573 64 S HA 0.305 4.774 4.470 -0.003 0.000 0.277 64 S C 1.675 176.319 174.600 0.072 0.000 1.346 64 S CA 0.019 58.251 58.200 0.053 0.000 1.034 64 S CB 1.590 64.810 63.200 0.034 0.000 0.879 64 S HN 0.133 nan 8.310 nan 0.000 0.528 65 A N 2.365 125.227 122.820 0.070 0.000 1.908 65 A HA 0.028 4.346 4.320 -0.003 0.000 0.218 65 A C 1.246 178.911 177.584 0.136 0.000 1.181 65 A CA 1.322 53.429 52.037 0.118 0.000 0.627 65 A CB -0.930 18.111 19.000 0.067 0.000 0.818 65 A HN 0.911 nan 8.150 nan 0.000 0.445 69 F N 2.902 122.645 119.950 -0.345 0.000 2.102 69 F HA -0.027 4.498 4.527 -0.003 0.000 0.298 69 F C 1.439 176.896 175.800 -0.572 0.000 1.105 69 F CA 2.241 59.745 58.000 -0.827 0.000 1.239 69 F CB -0.408 38.254 39.000 -0.564 0.000 0.991 69 F HN 0.024 nan 8.300 nan 0.000 0.474 70 N N -0.015 118.388 118.700 -0.495 0.000 2.104 70 N HA -0.219 4.519 4.740 -0.003 0.000 0.190 70 N C 1.296 176.577 175.510 -0.381 0.000 1.024 70 N CA 1.443 54.188 53.050 -0.508 0.000 0.853 70 N CB -0.220 38.040 38.487 -0.380 0.000 1.008 70 N HN 0.266 nan 8.380 nan 0.000 0.424 71 D N 0.268 120.508 120.400 -0.266 0.000 2.264 71 D HA -0.031 4.607 4.640 -0.003 0.000 0.208 71 D C 0.831 176.984 176.300 -0.245 0.000 0.966 71 D CA 0.482 54.375 54.000 -0.178 0.000 0.864 71 D CB -0.284 40.467 40.800 -0.082 0.000 0.933 71 D HN 0.044 nan 8.370 nan 0.000 0.499 72 S N -0.049 115.394 115.700 -0.428 0.000 2.584 72 S HA 0.020 4.488 4.470 -0.003 0.000 0.270 72 S C 0.907 175.298 174.600 -0.349 0.000 1.346 72 S CA 0.012 57.954 58.200 -0.429 0.000 1.018 72 S CB 0.824 63.522 63.200 -0.837 0.000 0.899 72 S HN -0.017 nan 8.310 nan 0.000 0.542 73 Q N 0.803 120.481 119.800 -0.203 0.000 2.140 73 Q HA 0.156 4.494 4.340 -0.003 0.000 0.227 73 Q C 0.280 176.226 176.000 -0.091 0.000 0.798 73 Q CA -0.049 55.664 55.803 -0.149 0.000 0.987 73 Q CB 0.335 29.020 28.738 -0.089 0.000 1.161 73 Q HN 0.740 nan 8.270 nan 0.000 0.480 74 S N -0.021 115.650 115.700 -0.048 0.000 2.585 74 S HA 0.317 4.785 4.470 -0.003 0.000 0.273 74 S C 0.967 175.587 174.600 0.034 0.000 1.339 74 S CA -0.341 57.881 58.200 0.036 0.000 1.028 74 S CB 0.773 64.060 63.200 0.145 0.000 0.906 74 S HN 0.272 nan 8.310 nan 0.000 0.528 75 L N 1.508 122.761 121.223 0.050 0.000 2.640 75 L HA 0.154 4.492 4.340 -0.003 0.000 0.230 75 L C 1.083 178.006 176.870 0.089 0.000 1.123 75 L CA -0.205 54.669 54.840 0.056 0.000 0.900 75 L CB -0.286 41.792 42.059 0.031 0.000 1.146 75 L HN 0.810 nan 8.230 nan 0.000 0.484 76 S N -0.678 115.085 115.700 0.106 0.000 2.645 76 S HA 0.399 4.867 4.470 -0.003 0.000 0.266 76 S C -2.463 172.225 174.600 0.147 0.000 1.258 76 S CA -1.375 56.879 58.200 0.090 0.000 0.990 76 S CB 0.210 63.449 63.200 0.065 0.000 0.967 76 S HN -0.152 nan 8.310 nan 0.000 0.556 77 P HA 0.004 nan 4.420 nan 0.000 0.261 77 P C -0.930 176.562 177.300 0.319 0.000 1.183 77 P CA 0.209 63.341 63.100 0.054 0.000 0.761 77 P CB 0.185 31.625 31.700 -0.433 0.000 0.785 78 W N 7.901 129.335 121.300 0.223 0.000 2.294 78 W HA 0.250 4.908 4.660 -0.003 0.000 0.314 78 W C -2.553 174.068 176.519 0.170 0.000 1.044 78 W CA -2.926 54.550 57.345 0.219 0.000 1.284 78 W CB 1.589 31.192 29.460 0.238 0.000 1.231 78 W HN 0.337 nan 8.180 nan 0.000 0.419 79 P HA -0.022 nan 4.420 nan 0.000 0.263 79 P C -0.309 176.779 177.300 -0.352 0.000 1.195 79 P CA 0.755 63.613 63.100 -0.402 0.000 0.762 79 P CB 1.273 32.707 31.700 -0.443 0.000 0.799 80 V N 0.688 120.440 119.914 -0.271 0.000 3.156 80 V HA 0.756 4.874 4.120 -0.003 0.000 0.310 80 V C 0.145 176.123 176.094 -0.193 0.000 1.234 80 V CA -1.059 61.139 62.300 -0.170 0.000 1.065 80 V CB 1.311 33.063 31.823 -0.119 0.000 1.088 80 V HN 0.610 nan 8.190 nan 0.000 0.451 81 S N -0.958 114.650 115.700 -0.153 0.000 2.669 81 S HA 0.400 4.868 4.470 -0.003 0.000 0.270 81 S C 0.722 175.231 174.600 -0.153 0.000 1.225 81 S CA 0.234 58.347 58.200 -0.146 0.000 0.991 81 S CB 1.058 64.186 63.200 -0.120 0.000 0.987 81 S HN 0.823 nan 8.310 nan 0.000 0.552 82 E N 0.819 120.939 120.200 -0.132 0.000 2.097 82 E HA -0.086 4.262 4.350 -0.003 0.000 0.196 82 E C 1.290 177.805 176.600 -0.141 0.000 1.000 82 E CA 1.231 57.560 56.400 -0.118 0.000 0.804 82 E CB -0.413 29.234 29.700 -0.088 0.000 0.740 82 E HN 0.761 nan 8.360 nan 0.000 0.454 86 D N 0.975 121.299 120.400 -0.127 0.000 2.117 86 D HA -0.050 4.588 4.640 -0.003 0.000 0.198 86 D C 1.774 178.010 176.300 -0.106 0.000 0.982 86 D CA 1.627 55.570 54.000 -0.094 0.000 0.828 86 D CB -0.202 40.558 40.800 -0.067 0.000 0.967 86 D HN 0.565 nan 8.370 nan 0.000 0.464 87 I N 0.254 120.713 120.570 -0.185 0.000 2.179 87 I HA -0.228 3.941 4.170 -0.003 0.000 0.242 87 I C 2.378 178.419 176.117 -0.127 0.000 1.088 87 I CA 0.642 61.837 61.300 -0.175 0.000 1.357 87 I CB -0.157 37.661 38.000 -0.303 0.000 1.051 87 I HN -0.106 nan 8.210 nan 0.000 0.409 88 V N 0.325 120.158 119.914 -0.134 0.000 2.343 88 V HA -0.289 3.829 4.120 -0.003 0.000 0.247 88 V C 2.501 178.547 176.094 -0.080 0.000 1.051 88 V CA 2.431 64.669 62.300 -0.103 0.000 1.036 88 V CB -0.979 30.778 31.823 -0.110 0.000 0.654 88 V HN 0.471 nan 8.190 nan 0.000 0.451 89 T N -0.034 114.475 114.554 -0.075 0.000 2.635 89 T HA -0.250 4.098 4.350 -0.003 0.000 0.267 89 T C 1.964 176.630 174.700 -0.056 0.000 1.040 89 T CA 2.408 64.475 62.100 -0.054 0.000 1.156 89 T CB -0.466 68.376 68.868 -0.043 0.000 0.863 89 T HN 0.708 nan 8.240 nan 0.000 0.430 90 T N 0.769 115.287 114.554 -0.060 0.000 3.118 90 T HA 0.019 4.367 4.350 -0.003 0.000 0.260 90 T C 2.010 176.638 174.700 -0.120 0.000 1.139 90 T CA 1.221 63.278 62.100 -0.072 0.000 1.085 90 T CB -0.357 68.486 68.868 -0.042 0.000 0.934 90 T HN 0.451 nan 8.240 nan 0.000 0.518 91 S N 0.812 116.448 115.700 -0.107 0.000 2.458 91 S HA 0.223 4.691 4.470 -0.003 0.000 0.223 91 S C 1.942 176.472 174.600 -0.117 0.000 1.019 91 S CA 0.056 58.182 58.200 -0.122 0.000 0.937 91 S CB -0.545 62.601 63.200 -0.090 0.000 0.788 91 S HN 0.493 nan 8.310 nan 0.000 0.511 92 L N 0.940 122.110 121.223 -0.088 0.000 2.044 92 L HA 0.052 4.390 4.340 -0.003 0.000 0.205 92 L C 3.084 179.903 176.870 -0.085 0.000 1.075 92 L CA 1.120 55.919 54.840 -0.069 0.000 0.747 92 L CB -0.428 41.605 42.059 -0.045 0.000 0.903 92 L HN 0.240 nan 8.230 nan 0.000 0.435 93 R N 0.270 120.715 120.500 -0.091 0.000 2.070 93 R HA -0.105 4.234 4.340 -0.003 0.000 0.233 93 R C 2.283 178.482 176.300 -0.169 0.000 1.137 93 R CA 1.375 57.421 56.100 -0.089 0.000 0.945 93 R CB -0.388 29.877 30.300 -0.058 0.000 0.845 93 R HN 0.273 nan 8.270 nan 0.000 0.430 94 I N 0.385 120.773 120.570 -0.303 0.000 2.454 94 I HA -0.168 4.000 4.170 -0.003 0.000 0.254 94 I C 2.399 178.266 176.117 -0.418 0.000 1.156 94 I CA 1.133 62.062 61.300 -0.617 0.000 1.433 94 I CB -0.504 36.944 38.000 -0.920 0.000 1.082 94 I HN 0.369 nan 8.210 nan 0.000 0.432 95 G N 0.579 109.236 108.800 -0.238 0.000 2.421 95 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.216 95 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.216 95 G C 1.840 176.686 174.900 -0.090 0.000 1.171 95 G CA 0.768 45.784 45.100 -0.140 0.000 0.775 95 G HN 0.482 nan 8.290 nan 0.000 0.543 96 A N 0.583 123.358 122.820 -0.076 0.000 1.969 96 A HA 0.082 4.400 4.320 -0.003 0.000 0.218 96 A C 2.222 179.802 177.584 -0.006 0.000 1.169 96 A CA 1.620 53.637 52.037 -0.033 0.000 0.635 96 A CB -0.238 18.748 19.000 -0.023 0.000 0.810 96 A HN 0.372 nan 8.150 nan 0.000 0.445 97 K N -0.239 120.149 120.400 -0.019 0.000 2.439 97 K HA -0.042 4.276 4.320 -0.003 0.000 0.197 97 K C 1.038 177.719 176.600 0.136 0.000 1.041 97 K CA 1.373 57.710 56.287 0.084 0.000 0.970 97 K CB -0.074 32.527 32.500 0.168 0.000 0.773 97 K HN 0.679 nan 8.250 nan 0.000 0.479 98 T N -2.040 112.543 114.554 0.048 0.000 3.092 98 T HA 0.078 4.427 4.350 -0.003 0.000 0.258 98 T C -0.225 174.503 174.700 0.047 0.000 1.031 98 T CA -0.449 61.702 62.100 0.084 0.000 0.925 98 T CB 0.137 69.036 68.868 0.051 0.000 1.036 98 T HN 0.009 nan 8.240 nan 0.000 0.544 99 D N 1.381 121.800 120.400 0.031 0.000 2.775 99 D HA -0.148 4.490 4.640 -0.003 0.000 0.235 99 D C 1.286 177.594 176.300 0.013 0.000 1.120 99 D CA 1.328 55.341 54.000 0.022 0.000 0.708 99 D CB -1.695 39.122 40.800 0.027 0.000 1.084 99 D HN 0.896 nan 8.370 nan 0.000 0.434 100 G N -1.434 107.367 108.800 0.001 0.000 2.179 100 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.260 100 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.260 100 G C 0.688 175.592 174.900 0.007 0.000 0.977 100 G CA 0.902 46.002 45.100 0.001 0.000 0.641 100 G HN 1.198 nan 8.290 nan 0.000 0.533 104 I N 0.783 121.359 120.570 0.010 0.000 3.444 104 I HA 0.077 4.245 4.170 -0.003 0.000 0.287 104 I C 1.239 177.384 176.117 0.047 0.000 1.302 104 I CA 0.761 62.071 61.300 0.016 0.000 1.368 104 I CB -0.344 37.650 38.000 -0.011 0.000 1.048 104 I HN 0.276 nan 8.210 nan 0.000 0.487 105 T N -3.029 111.565 114.554 0.067 0.000 3.129 105 T HA 0.202 4.550 4.350 -0.003 0.000 0.267 105 T C 1.203 175.975 174.700 0.119 0.000 1.018 105 T CA 0.039 62.199 62.100 0.101 0.000 0.903 105 T CB 0.284 69.215 68.868 0.105 0.000 1.067 105 T HN 0.160 nan 8.240 nan 0.000 0.549 106 V N 1.718 121.694 119.914 0.102 0.000 3.444 106 V HA 0.186 4.304 4.120 -0.003 0.000 0.271 106 V C 2.311 178.473 176.094 0.114 0.000 1.188 106 V CA 1.394 63.752 62.300 0.096 0.000 1.168 106 V CB -1.137 30.730 31.823 0.072 0.000 0.810 106 V HN 0.668 nan 8.190 nan 0.000 0.500 107 G N 1.034 109.933 108.800 0.165 0.000 2.599 107 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.219 107 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.219 107 G C -0.127 174.793 174.900 0.032 0.000 1.193 107 G CA 1.296 46.491 45.100 0.159 0.000 0.778 107 G HN 0.541 nan 8.290 nan 0.000 0.589 108 P HA -0.086 nan 4.420 nan 0.000 0.217 108 P C 2.006 179.325 177.300 0.031 0.000 1.148 108 P CA 0.792 63.880 63.100 -0.020 0.000 0.834 108 P CB -0.097 31.607 31.700 0.007 0.000 0.783 109 L N -1.522 119.750 121.223 0.082 0.000 2.023 109 L HA -0.119 4.219 4.340 -0.003 0.000 0.205 109 L C 2.337 179.342 176.870 0.225 0.000 1.073 109 L CA 1.223 56.152 54.840 0.148 0.000 0.745 109 L CB -1.041 41.103 42.059 0.141 0.000 0.900 109 L HN -0.151 nan 8.230 nan 0.000 0.435 110 V N 0.265 120.280 119.914 0.169 0.000 2.332 110 V HA -0.324 3.794 4.120 -0.003 0.000 0.248 110 V C 2.228 178.454 176.094 0.220 0.000 1.055 110 V CA 2.011 64.432 62.300 0.203 0.000 1.038 110 V CB -0.884 31.026 31.823 0.145 0.000 0.651 110 V HN 0.591 nan 8.190 nan 0.000 0.450 111 N N 0.104 118.869 118.700 0.108 0.000 2.588 111 N HA -0.141 4.597 4.740 -0.003 0.000 0.190 111 N C 1.531 177.066 175.510 0.041 0.000 1.094 111 N CA 0.783 53.860 53.050 0.045 0.000 0.921 111 N CB -0.028 38.425 38.487 -0.056 0.000 0.959 111 N HN 0.353 nan 8.380 nan 0.000 0.448 112 L N -0.848 120.433 121.223 0.096 0.000 2.446 112 L HA 0.044 4.382 4.340 -0.003 0.000 0.219 112 L C 0.597 177.338 176.870 -0.214 0.000 1.116 112 L CA 0.633 55.442 54.840 -0.052 0.000 0.844 112 L CB -0.616 41.406 42.059 -0.061 0.000 0.970 112 L HN 0.231 nan 8.230 nan 0.000 0.457 113 W N -0.719 120.508 121.300 -0.121 0.000 3.127 113 W HA 0.363 5.021 4.660 -0.003 0.000 0.344 113 W C 1.575 177.910 176.519 -0.307 0.000 1.151 113 W CA 0.352 57.530 57.345 -0.278 0.000 1.765 113 W CB -0.243 29.002 29.460 -0.358 0.000 1.085 113 W HN 0.258 nan 8.180 nan 0.000 0.596 114 G N 0.838 109.682 108.800 0.073 0.000 2.258 114 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.274 114 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.274 114 G C 0.200 175.246 174.900 0.244 0.000 1.021 114 G CA 0.227 45.379 45.100 0.086 0.000 0.798 114 G HN 0.344 nan 8.290 nan 0.000 0.507 115 F N -0.533 119.525 119.950 0.179 0.000 2.390 115 F HA 0.543 5.069 4.527 -0.003 0.000 0.314 115 F C 1.796 177.682 175.800 0.143 0.000 1.012 115 F CA -0.156 57.948 58.000 0.174 0.000 1.122 115 F CB 0.820 39.910 39.000 0.149 0.000 1.829 115 F HN 0.657 nan 8.300 nan 0.000 0.557 116 G N 0.799 109.781 108.800 0.304 0.000 2.509 116 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.259 116 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.259 116 G C -1.720 173.253 174.900 0.123 0.000 1.169 116 G CA -0.197 45.001 45.100 0.163 0.000 0.953 116 G HN 0.516 nan 8.290 nan 0.000 0.563 117 P HA 0.041 nan 4.420 nan 0.000 0.200 117 P C 0.552 177.898 177.300 0.076 0.000 1.007 117 P CA 2.033 65.209 63.100 0.127 0.000 0.916 117 P CB -0.086 31.744 31.700 0.216 0.000 0.696 118 E N -1.642 118.594 120.200 0.059 0.000 4.172 118 E HA 0.177 4.526 4.350 -0.003 0.000 0.197 118 E C 0.484 177.110 176.600 0.043 0.000 1.088 118 E CA -0.059 56.367 56.400 0.044 0.000 1.461 118 E CB 0.043 29.738 29.700 -0.007 0.000 1.180 118 E HN 0.256 nan 8.360 nan 0.000 0.419 119 Q N 0.802 120.651 119.800 0.082 0.000 2.294 119 Q HA 0.182 4.520 4.340 -0.003 0.000 0.207 119 Q C 0.611 176.643 176.000 0.055 0.000 0.887 119 Q CA 0.914 56.754 55.803 0.062 0.000 0.987 119 Q CB -1.271 27.517 28.738 0.083 0.000 1.101 119 Q HN 0.588 nan 8.270 nan 0.000 0.447 120 Q N -3.151 116.678 119.800 0.049 0.000 2.417 120 Q HA 0.022 4.360 4.340 -0.003 0.000 0.362 120 Q C -0.713 175.322 176.000 0.058 0.000 1.384 120 Q CA 0.697 56.525 55.803 0.042 0.000 1.017 120 Q CB -2.612 26.137 28.738 0.017 0.000 1.157 120 Q HN 1.763 nan 8.270 nan 0.000 0.313 121 P HA 0.652 nan 4.420 nan 0.000 0.237 121 P C 0.760 178.091 177.300 0.052 0.000 1.149 121 P CA 1.971 65.138 63.100 0.110 0.000 1.254 121 P CB -0.488 31.312 31.700 0.166 0.000 1.382 122 V N -0.274 119.649 119.914 0.015 0.000 3.623 122 V HA 0.520 4.638 4.120 -0.003 0.000 0.283 122 V C 1.050 177.116 176.094 -0.046 0.000 1.643 122 V CA 0.922 63.215 62.300 -0.011 0.000 1.121 122 V CB -0.465 31.354 31.823 -0.008 0.000 0.933 122 V HN 0.621 nan 8.190 nan 0.000 0.420 123 Q N 1.828 121.589 119.800 -0.066 0.000 2.423 123 Q HA 0.687 5.026 4.340 -0.003 0.000 0.235 123 Q C 0.364 176.260 176.000 -0.172 0.000 1.100 123 Q CA -0.039 55.695 55.803 -0.116 0.000 0.908 123 Q CB -0.308 28.361 28.738 -0.116 0.000 1.312 123 Q HN 1.498 nan 8.270 nan 0.000 0.497 124 I N -0.681 119.794 120.570 -0.159 0.000 3.466 124 I HA 0.302 4.471 4.170 -0.003 0.000 0.272 124 I C -2.106 173.837 176.117 -0.290 0.000 1.305 124 I CA -1.700 59.494 61.300 -0.177 0.000 1.307 124 I CB 0.020 37.935 38.000 -0.141 0.000 1.365 124 I HN 0.298 nan 8.210 nan 0.000 0.629 125 P HA 0.100 nan 4.420 nan 0.000 0.269 125 P C -0.691 176.285 177.300 -0.541 0.000 1.209 125 P CA -0.175 62.615 63.100 -0.516 0.000 0.776 125 P CB 0.735 32.252 31.700 -0.305 0.000 0.876 126 S N 1.920 117.129 115.700 -0.818 0.000 2.655 126 S HA 0.247 4.715 4.470 -0.003 0.000 0.265 126 S C 0.513 174.895 174.600 -0.362 0.000 1.240 126 S CA -0.546 57.324 58.200 -0.550 0.000 0.986 126 S CB 0.622 63.449 63.200 -0.623 0.000 0.985 126 S HN 0.330 nan 8.310 nan 0.000 0.562 127 Q N 0.841 120.502 119.800 -0.232 0.000 3.050 127 Q HA 0.369 4.707 4.340 -0.003 0.000 0.256 127 Q C 0.196 176.134 176.000 -0.104 0.000 1.161 127 Q CA 0.014 55.731 55.803 -0.144 0.000 0.329 127 Q CB -0.649 28.024 28.738 -0.108 0.000 5.721 127 Q HN 0.819 nan 8.270 nan 0.000 0.326 128 E N 0.863 121.021 120.200 -0.069 0.000 2.736 128 E HA 0.045 4.393 4.350 -0.003 0.000 0.208 128 E C 0.587 177.166 176.600 -0.035 0.000 0.996 128 E CA -0.019 56.359 56.400 -0.037 0.000 1.104 128 E CB 0.154 29.842 29.700 -0.021 0.000 1.111 128 E HN 0.355 nan 8.360 nan 0.000 0.455 129 Q N 0.007 119.772 119.800 -0.058 0.000 2.425 129 Q HA 0.003 4.341 4.340 -0.003 0.000 0.204 129 Q C 1.740 177.720 176.000 -0.033 0.000 0.933 129 Q CA 0.478 56.251 55.803 -0.050 0.000 0.939 129 Q CB -0.244 28.450 28.738 -0.074 0.000 1.044 129 Q HN 0.561 nan 8.270 nan 0.000 0.513 130 I N -1.634 118.922 120.570 -0.023 0.000 2.546 130 I HA -0.116 4.052 4.170 -0.003 0.000 0.255 130 I C 0.918 177.059 176.117 0.039 0.000 1.163 130 I CA 1.266 62.583 61.300 0.028 0.000 1.457 130 I CB -0.123 37.928 38.000 0.085 0.000 1.092 130 I HN -0.185 nan 8.210 nan 0.000 0.434 131 D N 2.248 122.662 120.400 0.023 0.000 2.084 131 D HA 0.046 4.684 4.640 -0.003 0.000 0.194 131 D C 1.592 177.903 176.300 0.019 0.000 0.990 131 D CA 1.585 55.600 54.000 0.025 0.000 0.826 131 D CB -0.121 40.688 40.800 0.015 0.000 0.971 131 D HN 0.568 nan 8.370 nan 0.000 0.453 135 A N 1.534 124.382 122.820 0.048 0.000 2.206 135 A HA 0.104 4.422 4.320 -0.003 0.000 0.211 135 A C 1.718 179.316 177.584 0.023 0.000 1.158 135 A CA 0.950 53.017 52.037 0.050 0.000 0.761 135 A CB -0.170 18.846 19.000 0.028 0.000 0.801 135 A HN 0.209 nan 8.150 nan 0.000 0.473 136 K N -0.652 119.754 120.400 0.010 0.000 2.358 136 K HA 0.169 4.487 4.320 -0.003 0.000 0.197 136 K C -0.354 176.248 176.600 0.002 0.000 1.025 136 K CA 0.323 56.589 56.287 -0.035 0.000 1.104 136 K CB 0.466 32.952 32.500 -0.023 0.000 0.855 136 K HN 0.302 nan 8.250 nan 0.000 0.531 137 T N -0.457 114.144 114.554 0.078 0.000 2.912 137 T HA 0.745 5.093 4.350 -0.003 0.000 0.288 137 T C -0.677 174.175 174.700 0.253 0.000 1.030 137 T CA -0.543 61.639 62.100 0.137 0.000 1.020 137 T CB 1.837 70.767 68.868 0.103 0.000 1.056 137 T HN 0.200 nan 8.240 nan 0.000 0.480 138 G N 1.130 110.075 108.800 0.241 0.000 2.088 138 G HA2 0.153 4.111 3.960 -0.003 0.000 0.222 138 G HA3 0.153 4.111 3.960 -0.003 0.000 0.222 138 G C 0.217 175.160 174.900 0.071 0.000 1.690 138 G CA -0.896 44.292 45.100 0.146 0.000 0.923 138 G HN 0.710 nan 8.290 nan 0.000 0.730 139 L N 1.591 122.814 121.223 0.001 0.000 2.191 139 L HA -0.123 4.216 4.340 -0.003 0.000 0.212 139 L C 3.154 179.997 176.870 -0.044 0.000 1.103 139 L CA 1.666 56.502 54.840 -0.007 0.000 0.769 139 L CB -0.054 41.993 42.059 -0.020 0.000 0.908 139 L HN 0.794 nan 8.230 nan 0.000 0.438 140 Q N -0.561 119.155 119.800 -0.140 0.000 2.437 140 Q HA -0.209 4.129 4.340 -0.003 0.000 0.210 140 Q C 1.254 177.153 176.000 -0.167 0.000 0.972 140 Q CA 1.360 57.058 55.803 -0.175 0.000 0.903 140 Q CB -0.515 28.077 28.738 -0.242 0.000 0.967 140 Q HN 0.579 nan 8.270 nan 0.000 0.486 141 H N 0.060 119.142 119.070 0.021 0.000 2.547 141 H HA 0.324 4.878 4.556 -0.003 0.000 0.266 141 H C 0.234 175.588 175.328 0.043 0.000 0.988 141 H CA 0.201 56.265 56.048 0.027 0.000 1.147 141 H CB 0.423 30.199 29.762 0.024 0.000 1.365 141 H HN 0.153 nan 8.280 nan 0.000 0.589 142 L N 0.590 121.888 121.223 0.124 0.000 2.346 142 L HA 0.351 4.689 4.340 -0.003 0.000 0.274 142 L C -0.137 176.769 176.870 0.060 0.000 1.007 142 L CA -0.347 54.557 54.840 0.105 0.000 0.818 142 L CB 2.292 44.404 42.059 0.088 0.000 1.284 142 L HN -0.093 nan 8.230 nan 0.000 0.424 143 T N 1.670 116.261 114.554 0.060 0.000 2.912 143 T HA 0.545 4.893 4.350 -0.003 0.000 0.299 143 T C -0.863 173.853 174.700 0.026 0.000 1.052 143 T CA -0.410 61.712 62.100 0.037 0.000 0.996 143 T CB 2.392 71.285 68.868 0.041 0.000 1.070 143 T HN 0.146 nan 8.240 nan 0.000 0.465 144 V N 3.664 123.586 119.914 0.014 0.000 2.495 144 V HA 0.585 4.703 4.120 -0.003 0.000 0.298 144 V C -0.541 175.573 176.094 0.034 0.000 1.031 144 V CA -0.784 61.522 62.300 0.010 0.000 0.871 144 V CB 1.644 33.456 31.823 -0.018 0.000 0.988 144 V HN 0.764 nan 8.190 nan 0.000 0.432 145 I N 4.772 125.388 120.570 0.076 0.000 2.418 145 I HA 0.460 4.628 4.170 -0.003 0.000 0.287 145 I C -0.533 175.657 176.117 0.123 0.000 1.008 145 I CA -0.446 60.917 61.300 0.104 0.000 1.104 145 I CB 1.600 39.677 38.000 0.129 0.000 1.264 145 I HN 0.548 nan 8.210 nan 0.000 0.438 146 N N 6.931 125.674 118.700 0.072 0.000 2.372 146 N HA 0.494 5.232 4.740 -0.003 0.000 0.291 146 N C -0.943 174.601 175.510 0.056 0.000 1.024 146 N CA -0.566 52.511 53.050 0.045 0.000 0.873 146 N CB 2.449 40.942 38.487 0.010 0.000 1.206 146 N HN 0.604 nan 8.380 nan 0.000 0.486 147 Q N -0.365 119.468 119.800 0.053 0.000 2.587 147 Q HA 0.336 4.674 4.340 -0.003 0.000 0.293 147 Q C 1.013 177.026 176.000 0.023 0.000 1.083 147 Q CA -0.780 55.060 55.803 0.061 0.000 0.792 147 Q CB 1.624 30.433 28.738 0.119 0.000 1.484 147 Q HN 0.645 nan 8.270 nan 0.000 0.446 148 S N -0.056 115.667 115.700 0.038 0.000 2.359 148 S HA -0.222 4.247 4.470 -0.003 0.000 0.222 148 S C 1.152 175.662 174.600 -0.151 0.000 1.038 148 S CA 1.560 59.739 58.200 -0.036 0.000 1.051 148 S CB -0.445 62.788 63.200 0.055 0.000 0.944 148 S HN 0.664 nan 8.310 nan 0.000 0.433 149 H N 1.868 120.925 119.070 -0.022 0.000 2.586 149 H HA 0.317 4.871 4.556 -0.003 0.000 0.273 149 H C 0.437 175.719 175.328 -0.077 0.000 0.997 149 H CA 0.307 56.330 56.048 -0.041 0.000 1.177 149 H CB 0.244 29.988 29.762 -0.031 0.000 1.471 149 H HN 0.637 nan 8.280 nan 0.000 0.538 150 Q N 0.596 120.395 119.800 -0.000 0.000 2.534 150 Q HA 0.413 4.752 4.340 -0.003 0.000 0.290 150 Q C -1.582 174.296 176.000 -0.202 0.000 0.991 150 Q CA -0.962 54.749 55.803 -0.154 0.000 0.783 150 Q CB 2.329 30.937 28.738 -0.217 0.000 1.470 150 Q HN 0.027 nan 8.270 nan 0.000 0.406 151 Q N 0.028 119.584 119.800 -0.406 0.000 2.456 151 Q HA 0.772 5.110 4.340 -0.003 0.000 0.284 151 Q C -1.577 174.108 176.000 -0.526 0.000 1.061 151 Q CA -0.439 55.196 55.803 -0.280 0.000 0.799 151 Q CB 2.134 30.770 28.738 -0.170 0.000 1.445 151 Q HN 0.618 nan 8.270 nan 0.000 0.411 152 Y N -0.846 119.423 120.300 -0.052 0.000 2.597 152 Y HA 0.637 5.185 4.550 -0.003 0.000 0.340 152 Y C -0.992 174.870 175.900 -0.063 0.000 1.097 152 Y CA -0.911 57.163 58.100 -0.044 0.000 1.037 152 Y CB 1.574 40.030 38.460 -0.007 0.000 1.305 152 Y HN 0.387 nan 8.280 nan 0.000 0.463 153 L N 1.726 123.006 121.223 0.094 0.000 2.334 153 L HA 0.645 4.984 4.340 -0.003 0.000 0.273 153 L C -0.920 175.989 176.870 0.065 0.000 1.013 153 L CA -0.776 54.004 54.840 -0.100 0.000 0.816 153 L CB 2.288 43.995 42.059 -0.586 0.000 1.278 153 L HN 0.669 nan 8.230 nan 0.000 0.431 154 Q N 2.882 122.746 119.800 0.106 0.000 2.268 154 Q HA 0.360 4.699 4.340 -0.003 0.000 0.266 154 Q C -1.714 174.419 176.000 0.222 0.000 1.006 154 Q CA -0.822 55.102 55.803 0.202 0.000 0.824 154 Q CB 2.448 31.259 28.738 0.122 0.000 1.306 154 Q HN 0.598 nan 8.270 nan 0.000 0.424 155 K N 1.141 121.696 120.400 0.259 0.000 2.259 155 K HA 0.443 4.761 4.320 -0.003 0.000 0.249 155 K C -0.554 176.104 176.600 0.096 0.000 0.942 155 K CA -0.680 55.711 56.287 0.174 0.000 0.816 155 K CB 1.604 34.177 32.500 0.122 0.000 1.155 155 K HN 0.493 nan 8.250 nan 0.000 0.428 156 D N 1.195 121.653 120.400 0.097 0.000 2.369 156 D HA 0.075 4.713 4.640 -0.003 0.000 0.211 156 D C -0.282 176.022 176.300 0.007 0.000 1.077 156 D CA -0.183 53.861 54.000 0.073 0.000 0.842 156 D CB 0.173 41.045 40.800 0.121 0.000 0.947 156 D HN 0.290 nan 8.370 nan 0.000 0.509 157 L N 0.342 121.521 121.223 -0.075 0.000 2.349 157 L HA 0.447 4.785 4.340 -0.003 0.000 0.278 157 L C -2.080 174.699 176.870 -0.151 0.000 0.996 157 L CA -2.184 52.551 54.840 -0.175 0.000 0.825 157 L CB 2.352 44.165 42.059 -0.410 0.000 1.243 157 L HN -0.320 nan 8.230 nan 0.000 0.412 158 P HA -0.057 nan 4.420 nan 0.000 0.218 158 P C -0.176 177.027 177.300 -0.162 0.000 1.149 158 P CA 1.115 64.131 63.100 -0.140 0.000 0.817 158 P CB 0.271 31.912 31.700 -0.099 0.000 0.785 159 D N -0.995 119.324 120.400 -0.135 0.000 2.460 159 D HA 0.100 4.738 4.640 -0.003 0.000 0.229 159 D C 0.293 176.538 176.300 -0.091 0.000 1.170 159 D CA -0.146 53.791 54.000 -0.105 0.000 0.827 159 D CB -0.476 40.277 40.800 -0.079 0.000 0.973 159 D HN 0.119 nan 8.370 nan 0.000 0.496 160 L N 0.960 122.101 121.223 -0.136 0.000 2.380 160 L HA 0.152 4.491 4.340 -0.003 0.000 0.273 160 L C -0.846 175.999 176.870 -0.041 0.000 1.138 160 L CA -0.260 54.528 54.840 -0.087 0.000 0.832 160 L CB 0.496 42.496 42.059 -0.099 0.000 1.124 160 L HN -0.017 nan 8.230 nan 0.000 0.454 161 Y N 4.688 124.938 120.300 -0.083 0.000 2.376 161 Y HA 0.524 5.072 4.550 -0.003 0.000 0.326 161 Y C -0.898 174.995 175.900 -0.013 0.000 0.970 161 Y CA -0.820 57.240 58.100 -0.066 0.000 1.248 161 Y CB 1.269 39.702 38.460 -0.045 0.000 1.117 161 Y HN 0.324 nan 8.280 nan 0.000 0.476 162 V N 6.226 125.932 119.914 -0.347 0.000 2.406 162 V HA 0.204 4.322 4.120 -0.003 0.000 0.272 162 V C -0.474 175.441 176.094 -0.298 0.000 1.043 162 V CA -0.329 61.862 62.300 -0.182 0.000 0.915 162 V CB 1.207 33.008 31.823 -0.036 0.000 0.988 162 V HN 0.684 nan 8.190 nan 0.000 0.466 163 D N 4.671 125.022 120.400 -0.082 0.000 2.481 163 D HA 0.367 5.005 4.640 -0.003 0.000 0.246 163 D C 0.064 176.348 176.300 -0.026 0.000 1.109 163 D CA -0.364 53.623 54.000 -0.021 0.000 0.845 163 D CB 1.954 42.846 40.800 0.154 0.000 1.160 163 D HN 0.420 nan 8.370 nan 0.000 0.534 164 L N 3.026 124.214 121.223 -0.059 0.000 2.872 164 L HA 0.057 4.396 4.340 -0.003 0.000 0.245 164 L C 2.091 178.931 176.870 -0.051 0.000 1.211 164 L CA -0.101 54.704 54.840 -0.058 0.000 1.013 164 L CB 0.134 42.143 42.059 -0.084 0.000 1.326 164 L HN 0.315 nan 8.230 nan 0.000 0.525 165 S N -1.361 114.309 115.700 -0.050 0.000 2.402 165 S HA -0.171 4.297 4.470 -0.003 0.000 0.229 165 S C 1.977 176.566 174.600 -0.019 0.000 1.021 165 S CA 1.443 59.609 58.200 -0.057 0.000 0.974 165 S CB -0.629 62.526 63.200 -0.075 0.000 0.800 165 S HN 0.550 nan 8.310 nan 0.000 0.484 166 T N -1.670 112.882 114.554 -0.004 0.000 3.118 166 T HA 0.227 4.575 4.350 -0.003 0.000 0.260 166 T C 1.221 175.930 174.700 0.014 0.000 1.139 166 T CA 0.599 62.705 62.100 0.010 0.000 1.085 166 T CB 0.268 69.145 68.868 0.014 0.000 0.934 166 T HN 0.294 nan 8.240 nan 0.000 0.518 167 V N -0.011 119.907 119.914 0.006 0.000 3.398 167 V HA 0.499 4.617 4.120 -0.003 0.000 0.298 167 V C 2.047 178.167 176.094 0.044 0.000 1.496 167 V CA 0.471 62.781 62.300 0.018 0.000 1.044 167 V CB 0.121 31.938 31.823 -0.010 0.000 0.880 167 V HN 0.511 nan 8.190 nan 0.000 0.443 168 G N -0.066 108.753 108.800 0.032 0.000 2.402 168 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.216 168 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.216 168 G C 1.166 176.126 174.900 0.100 0.000 1.162 168 G CA 1.067 46.204 45.100 0.063 0.000 0.777 168 G HN 0.572 nan 8.290 nan 0.000 0.539 169 E N 0.202 120.443 120.200 0.068 0.000 2.085 169 E HA -0.087 4.261 4.350 -0.003 0.000 0.194 169 E C 2.738 179.382 176.600 0.073 0.000 0.994 169 E CA 0.708 57.149 56.400 0.069 0.000 0.801 169 E CB -0.305 29.432 29.700 0.061 0.000 0.743 169 E HN 0.398 nan 8.360 nan 0.000 0.453 170 G N 0.469 109.319 108.800 0.083 0.000 2.418 170 G HA2 -0.300 3.659 3.960 -0.003 0.000 0.217 170 G HA3 -0.300 3.659 3.960 -0.003 0.000 0.217 170 G C 1.405 176.354 174.900 0.081 0.000 1.158 170 G CA 0.821 45.970 45.100 0.082 0.000 0.771 170 G HN 0.301 nan 8.290 nan 0.000 0.545 171 Y N 2.004 122.311 120.300 0.011 0.000 2.242 171 Y HA 0.128 4.676 4.550 -0.003 0.000 0.291 171 Y C 2.814 178.729 175.900 0.025 0.000 1.137 171 Y CA 1.078 59.179 58.100 0.001 0.000 1.181 171 Y CB -0.332 38.109 38.460 -0.031 0.000 0.989 171 Y HN 0.239 nan 8.280 nan 0.000 0.527 172 A N 0.718 123.497 122.820 -0.068 0.000 1.902 172 A HA -0.099 4.219 4.320 -0.003 0.000 0.217 172 A C 2.443 179.931 177.584 -0.160 0.000 1.181 172 A CA 1.919 53.882 52.037 -0.124 0.000 0.623 172 A CB -1.511 17.492 19.000 0.005 0.000 0.818 172 A HN 0.604 nan 8.150 nan 0.000 0.443 173 A N -0.022 122.749 122.820 -0.082 0.000 1.902 173 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 173 A C 1.788 179.313 177.584 -0.099 0.000 1.181 173 A CA 1.856 53.856 52.037 -0.061 0.000 0.623 173 A CB -0.548 18.454 19.000 0.004 0.000 0.818 173 A HN 0.484 nan 8.150 nan 0.000 0.443 174 D N -1.469 118.860 120.400 -0.118 0.000 2.117 174 D HA -0.145 4.493 4.640 -0.003 0.000 0.198 174 D C 1.749 177.956 176.300 -0.154 0.000 0.982 174 D CA 1.437 55.373 54.000 -0.107 0.000 0.828 174 D CB -0.576 40.174 40.800 -0.084 0.000 0.967 174 D HN 0.760 nan 8.370 nan 0.000 0.464 175 H N 0.026 118.820 119.070 -0.460 0.000 2.387 175 H HA -0.104 4.450 4.556 -0.003 0.000 0.299 175 H C 2.204 177.343 175.328 -0.315 0.000 1.090 175 H CA 0.427 56.203 56.048 -0.453 0.000 1.332 175 H CB 0.127 29.467 29.762 -0.703 0.000 1.386 175 H HN -0.010 nan 8.280 nan 0.000 0.516 176 L N 1.239 122.283 121.223 -0.298 0.000 2.012 176 L HA -0.129 4.209 4.340 -0.003 0.000 0.210 176 L C 2.612 179.261 176.870 -0.368 0.000 1.073 176 L CA 2.010 56.636 54.840 -0.356 0.000 0.748 176 L CB -1.202 40.690 42.059 -0.278 0.000 0.891 176 L HN 0.318 nan 8.230 nan 0.000 0.431 177 A N -0.597 122.033 122.820 -0.317 0.000 1.902 177 A HA -0.231 4.087 4.320 -0.003 0.000 0.217 177 A C 2.422 179.803 177.584 -0.339 0.000 1.181 177 A CA 1.798 53.567 52.037 -0.447 0.000 0.623 177 A CB -0.566 18.365 19.000 -0.116 0.000 0.818 177 A HN 0.492 nan 8.150 nan 0.000 0.443 178 R N -1.431 118.960 120.500 -0.181 0.000 2.237 178 R HA 0.039 4.378 4.340 -0.003 0.000 0.219 178 R C 0.841 177.046 176.300 -0.158 0.000 1.080 178 R CA 0.341 56.378 56.100 -0.105 0.000 0.995 178 R CB -0.435 29.857 30.300 -0.014 0.000 0.875 178 R HN 0.517 nan 8.270 nan 0.000 0.462 182 Q N 0.968 120.733 119.800 -0.060 0.000 2.226 182 Q HA -0.060 4.278 4.340 -0.003 0.000 0.204 182 Q C 1.136 177.109 176.000 -0.044 0.000 0.975 182 Q CA 1.043 56.818 55.803 -0.048 0.000 0.866 182 Q CB 0.210 28.910 28.738 -0.063 0.000 0.915 182 Q HN 0.045 nan 8.270 nan 0.000 0.440 183 E N -0.906 119.259 120.200 -0.058 0.000 2.437 183 E HA 0.079 4.427 4.350 -0.003 0.000 0.189 183 E C 0.720 177.309 176.600 -0.017 0.000 1.054 183 E CA 0.426 56.800 56.400 -0.045 0.000 0.874 183 E CB 0.564 30.225 29.700 -0.065 0.000 1.011 183 E HN 0.446 nan 8.360 nan 0.000 0.474 184 G N 1.510 110.307 108.800 -0.004 0.000 2.148 184 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.254 184 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.254 184 G C 0.368 175.294 174.900 0.044 0.000 0.981 184 G CA 0.220 45.331 45.100 0.019 0.000 0.670 184 G HN 0.314 nan 8.290 nan 0.000 0.528 185 I N 2.063 122.663 120.570 0.050 0.000 2.330 185 I HA 0.321 4.489 4.170 -0.003 0.000 0.286 185 I C 1.229 177.474 176.117 0.214 0.000 1.025 185 I CA 0.107 61.472 61.300 0.109 0.000 1.197 185 I CB 1.580 39.628 38.000 0.080 0.000 1.358 185 I HN 0.188 nan 8.210 nan 0.000 0.467 186 S N 5.447 121.275 115.700 0.214 0.000 2.572 186 S HA 0.324 4.792 4.470 -0.003 0.000 0.228 186 S C 0.545 175.227 174.600 0.136 0.000 0.963 186 S CA -0.541 57.797 58.200 0.230 0.000 0.939 186 S CB 0.060 63.333 63.200 0.121 0.000 0.804 186 S HN 0.554 nan 8.310 nan 0.000 0.480 187 R N 1.044 121.674 120.500 0.215 0.000 2.513 187 R HA 0.617 4.956 4.340 -0.003 0.000 0.301 187 R C -1.671 174.752 176.300 0.204 0.000 0.968 187 R CA -0.661 55.541 56.100 0.171 0.000 0.872 187 R CB 1.568 32.057 30.300 0.316 0.000 1.177 187 R HN 0.549 nan 8.270 nan 0.000 0.444 188 Y N -0.648 119.568 120.300 -0.140 0.000 2.765 188 Y HA 0.383 4.931 4.550 -0.003 0.000 0.350 188 Y C -2.104 173.019 175.900 -1.295 0.000 1.196 188 Y CA -1.359 56.255 58.100 -0.810 0.000 1.119 188 Y CB 1.307 39.546 38.460 -0.369 0.000 1.368 188 Y HN 0.417 nan 8.280 nan 0.000 0.463 189 L N 3.619 124.170 121.223 -1.121 0.000 2.415 189 L HA 0.778 5.116 4.340 -0.003 0.000 0.268 189 L C -1.774 174.962 176.870 -0.223 0.000 0.984 189 L CA -0.818 53.632 54.840 -0.650 0.000 0.853 189 L CB 1.363 43.057 42.059 -0.608 0.000 1.215 189 L HN 0.739 nan 8.230 nan 0.000 0.419 190 V N 3.532 123.422 119.914 -0.041 0.000 2.715 190 V HA 0.709 4.827 4.120 -0.003 0.000 0.310 190 V C -0.101 176.013 176.094 0.034 0.000 1.054 190 V CA -0.283 62.018 62.300 0.001 0.000 0.928 190 V CB 2.418 34.218 31.823 -0.038 0.000 1.007 190 V HN 0.912 nan 8.190 nan 0.000 0.437 191 S N 2.995 118.743 115.700 0.080 0.000 2.556 191 S HA 0.856 5.324 4.470 -0.003 0.000 0.271 191 S C -1.537 173.158 174.600 0.157 0.000 1.135 191 S CA -0.670 57.588 58.200 0.097 0.000 0.858 191 S CB 2.092 65.344 63.200 0.086 0.000 1.114 191 S HN 0.514 nan 8.310 nan 0.000 0.468 192 V N 2.485 122.479 119.914 0.134 0.000 2.532 192 V HA 0.721 4.840 4.120 -0.003 0.000 0.294 192 V C 1.100 177.268 176.094 0.124 0.000 1.036 192 V CA 0.398 62.794 62.300 0.160 0.000 0.876 192 V CB 0.561 32.448 31.823 0.107 0.000 1.012 192 V HN 1.843 nan 8.190 nan 0.000 0.432 193 G N 4.923 113.806 108.800 0.137 0.000 2.565 193 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.295 193 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.295 193 G C 0.961 175.921 174.900 0.101 0.000 1.165 193 G CA 0.585 45.747 45.100 0.103 0.000 0.977 193 G HN 1.692 nan 8.290 nan 0.000 0.546 194 G N 0.591 109.441 108.800 0.083 0.000 3.233 194 G HA2 0.656 4.614 3.960 -0.003 0.000 0.234 194 G HA3 0.656 4.614 3.960 -0.003 0.000 0.234 194 G C 0.406 175.355 174.900 0.081 0.000 1.137 194 G CA 1.305 46.454 45.100 0.082 0.000 0.763 194 G HN 1.771 nan 8.290 nan 0.000 0.549 195 A N 0.582 123.450 122.820 0.080 0.000 2.276 195 A HA 0.790 5.108 4.320 -0.003 0.000 0.316 195 A C -0.961 176.663 177.584 0.068 0.000 1.229 195 A CA -0.291 51.791 52.037 0.074 0.000 0.851 195 A CB 0.945 19.988 19.000 0.071 0.000 1.165 195 A HN 0.155 nan 8.150 nan 0.000 0.513 196 L N 1.969 123.228 121.223 0.059 0.000 2.341 196 L HA 0.611 4.949 4.340 -0.003 0.000 0.267 196 L C 0.061 176.957 176.870 0.045 0.000 1.009 196 L CA -0.332 54.538 54.840 0.049 0.000 0.819 196 L CB 2.111 44.196 42.059 0.044 0.000 1.323 196 L HN 0.841 nan 8.230 nan 0.000 0.425 197 N N 0.057 118.783 118.700 0.044 0.000 2.260 197 N HA 0.769 5.507 4.740 -0.003 0.000 0.293 197 N C -1.594 173.954 175.510 0.063 0.000 1.058 197 N CA -0.226 52.861 53.050 0.062 0.000 0.824 197 N CB 1.627 40.156 38.487 0.071 0.000 1.551 197 N HN 0.613 nan 8.380 nan 0.000 0.475 198 S N 1.171 116.887 115.700 0.026 0.000 2.565 198 S HA 0.745 5.214 4.470 -0.003 0.000 0.269 198 S C -2.091 172.399 174.600 -0.183 0.000 1.153 198 S CA -0.783 57.336 58.200 -0.135 0.000 0.835 198 S CB 0.933 64.053 63.200 -0.135 0.000 1.122 198 S HN 0.775 nan 8.310 nan 0.000 0.462 199 R N 1.290 121.525 120.500 -0.442 0.000 2.728 199 R HA 0.646 4.984 4.340 -0.003 0.000 0.259 199 R C -0.056 176.074 176.300 -0.283 0.000 1.057 199 R CA -0.473 55.464 56.100 -0.271 0.000 0.908 199 R CB 0.306 30.484 30.300 -0.204 0.000 1.259 199 R HN 1.745 nan 8.270 nan 0.000 0.472 203 G N -0.261 108.308 108.800 -0.385 0.000 2.572 203 G HA2 -0.041 3.917 3.960 -0.003 0.000 0.216 203 G HA3 -0.041 3.917 3.960 -0.003 0.000 0.216 203 G C 0.261 175.072 174.900 -0.150 0.000 1.133 203 G CA 0.580 45.572 45.100 -0.180 0.000 0.791 203 G HN 0.531 nan 8.290 nan 0.000 0.538 204 E N -0.271 119.813 120.200 -0.193 0.000 2.496 204 E HA 0.326 4.674 4.350 -0.003 0.000 0.200 204 E C 1.559 178.076 176.600 -0.138 0.000 1.016 204 E CA 0.064 56.379 56.400 -0.141 0.000 0.962 204 E CB 0.352 29.971 29.700 -0.134 0.000 1.071 204 E HN 0.265 nan 8.360 nan 0.000 0.457 205 G N 1.211 109.919 108.800 -0.153 0.000 2.196 205 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.268 205 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.268 205 G C 0.289 175.106 174.900 -0.139 0.000 0.975 205 G CA 0.507 45.532 45.100 -0.125 0.000 0.648 205 G HN 0.239 nan 8.290 nan 0.000 0.538 206 L N 0.328 121.438 121.223 -0.187 0.000 2.431 206 L HA 0.534 4.872 4.340 -0.003 0.000 0.260 206 L C -1.877 174.862 176.870 -0.218 0.000 1.098 206 L CA -2.520 52.219 54.840 -0.169 0.000 0.800 206 L CB 0.925 42.894 42.059 -0.150 0.000 1.210 206 L HN -0.153 nan 8.230 nan 0.000 0.465 207 P HA 0.007 nan 4.420 nan 0.000 0.275 207 P C -1.339 175.917 177.300 -0.074 0.000 1.228 207 P CA -0.319 62.740 63.100 -0.068 0.000 0.786 207 P CB 0.306 32.005 31.700 -0.002 0.000 0.927 208 W N 2.297 123.584 121.300 -0.021 0.000 2.210 208 W HA 0.217 4.876 4.660 -0.003 0.000 0.330 208 W C 1.285 177.799 176.519 -0.008 0.000 1.334 208 W CA -0.047 57.291 57.345 -0.012 0.000 1.227 208 W CB 0.103 29.558 29.460 -0.009 0.000 1.178 208 W HN 0.247 nan 8.180 nan 0.000 0.560 209 R N 2.291 122.918 120.500 0.211 0.000 2.449 209 R HA 0.277 4.615 4.340 -0.003 0.000 0.296 209 R C -1.220 175.150 176.300 0.117 0.000 1.047 209 R CA 0.069 56.241 56.100 0.120 0.000 1.018 209 R CB 0.189 30.538 30.300 0.081 0.000 0.962 209 R HN 0.400 nan 8.270 nan 0.000 0.428 210 V N 4.649 124.608 119.914 0.074 0.000 2.445 210 V HA 0.368 4.486 4.120 -0.003 0.000 0.283 210 V C -0.194 175.916 176.094 0.027 0.000 1.014 210 V CA -0.851 61.480 62.300 0.053 0.000 0.852 210 V CB 1.327 33.175 31.823 0.041 0.000 1.021 210 V HN 0.956 nan 8.190 nan 0.000 0.435 211 A N 5.780 128.617 122.820 0.028 0.000 2.322 211 A HA 0.884 5.202 4.320 -0.003 0.000 0.269 211 A C -0.469 177.119 177.584 0.006 0.000 1.094 211 A CA -0.307 51.738 52.037 0.013 0.000 0.807 211 A CB 0.555 19.566 19.000 0.020 0.000 1.047 211 A HN 0.754 nan 8.150 nan 0.000 0.487 212 I N 0.872 121.423 120.570 -0.032 0.000 2.474 212 I HA 0.168 4.336 4.170 -0.003 0.000 0.294 212 I C 0.126 176.216 176.117 -0.046 0.000 1.005 212 I CA -0.420 60.831 61.300 -0.081 0.000 1.113 212 I CB 1.936 39.772 38.000 -0.273 0.000 1.289 212 I HN 0.718 nan 8.210 nan 0.000 0.436 213 Q N 5.185 125.016 119.800 0.051 0.000 2.478 213 Q HA -0.093 4.245 4.340 -0.003 0.000 0.323 213 Q C -0.684 175.333 176.000 0.029 0.000 1.087 213 Q CA 0.515 56.384 55.803 0.110 0.000 1.056 213 Q CB 0.126 28.994 28.738 0.218 0.000 1.018 213 Q HN 0.309 nan 8.270 nan 0.000 0.387 214 K N 3.925 124.286 120.400 -0.065 0.000 2.296 214 K HA 0.261 4.579 4.320 -0.003 0.000 0.257 214 K C -2.318 174.010 176.600 -0.452 0.000 1.088 214 K CA -1.714 54.485 56.287 -0.146 0.000 0.980 214 K CB 0.836 33.288 32.500 -0.080 0.000 1.430 214 K HN 0.183 nan 8.250 nan 0.000 0.441 215 P HA -0.296 nan 4.420 nan 0.000 0.219 215 P C 0.425 177.268 177.300 -0.762 0.000 1.158 215 P CA 1.377 63.888 63.100 -0.983 0.000 0.895 215 P CB 0.152 31.605 31.700 -0.412 0.000 0.792 223 Q N 3.999 123.791 119.800 -0.013 0.000 2.352 223 Q HA 0.740 5.078 4.340 -0.003 0.000 0.260 223 Q C 0.251 176.234 176.000 -0.029 0.000 0.976 223 Q CA -0.010 55.780 55.803 -0.022 0.000 0.881 223 Q CB 1.743 30.473 28.738 -0.013 0.000 1.235 223 Q HN 1.066 nan 8.270 nan 0.000 0.419 224 A N 2.901 125.690 122.820 -0.052 0.000 2.445 224 A HA 0.466 4.784 4.320 -0.003 0.000 0.242 224 A C -0.364 177.196 177.584 -0.040 0.000 1.075 224 A CA -0.464 51.541 52.037 -0.053 0.000 0.777 224 A CB 0.689 19.627 19.000 -0.103 0.000 1.013 224 A HN 0.589 nan 8.150 nan 0.000 0.493 225 V N 2.151 122.052 119.914 -0.023 0.000 2.789 225 V HA 0.614 4.732 4.120 -0.003 0.000 0.311 225 V C -0.312 175.768 176.094 -0.023 0.000 1.073 225 V CA -0.321 61.969 62.300 -0.016 0.000 0.921 225 V CB 1.760 33.578 31.823 -0.008 0.000 1.009 225 V HN 1.229 nan 8.190 nan 0.000 0.426 226 V N -0.033 119.862 119.914 -0.032 0.000 2.876 226 V HA 0.770 4.888 4.120 -0.003 0.000 0.312 226 V C -1.135 174.951 176.094 -0.013 0.000 1.085 226 V CA -0.739 61.525 62.300 -0.060 0.000 0.945 226 V CB 2.177 33.883 31.823 -0.195 0.000 1.017 226 V HN 0.830 nan 8.190 nan 0.000 0.428 227 D N 2.993 123.407 120.400 0.024 0.000 2.373 227 D HA 0.398 5.036 4.640 -0.003 0.000 0.227 227 D C 0.651 177.030 176.300 0.132 0.000 1.091 227 D CA -0.495 53.548 54.000 0.071 0.000 0.840 227 D CB 1.276 42.108 40.800 0.054 0.000 1.060 227 D HN 0.800 nan 8.370 nan 0.000 0.502 228 I N 1.147 121.776 120.570 0.099 0.000 3.855 228 I HA 0.237 4.405 4.170 -0.003 0.000 0.327 228 I C 0.513 176.761 176.117 0.217 0.000 1.359 228 I CA -0.768 60.593 61.300 0.101 0.000 1.142 228 I CB -0.491 37.501 38.000 -0.012 0.000 1.041 228 I HN 0.249 nan 8.210 nan 0.000 0.403 229 N N 2.710 121.533 118.700 0.206 0.000 2.217 229 N HA -0.095 4.643 4.740 -0.003 0.000 0.268 229 N C 1.283 176.941 175.510 0.247 0.000 1.290 229 N CA 1.313 54.465 53.050 0.169 0.000 0.831 229 N CB 0.290 38.854 38.487 0.129 0.000 1.057 229 N HN 0.691 nan 8.380 nan 0.000 0.481 230 G N 1.928 110.779 108.800 0.086 0.000 2.155 230 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.257 230 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.257 230 G C -0.310 174.452 174.900 -0.229 0.000 0.983 230 G CA 0.803 45.874 45.100 -0.048 0.000 0.676 230 G HN 0.865 nan 8.290 nan 0.000 0.528 231 H N -1.141 117.966 119.070 0.062 0.000 2.960 231 H HA 0.716 5.270 4.556 -0.003 0.000 0.303 231 H C 0.591 175.928 175.328 0.015 0.000 1.412 231 H CA 0.094 56.170 56.048 0.048 0.000 1.227 231 H CB 1.380 31.167 29.762 0.042 0.000 1.912 231 H HN 0.570 nan 8.280 nan 0.000 0.583 232 G N -0.257 108.634 108.800 0.152 0.000 2.563 232 G HA2 0.595 4.553 3.960 -0.003 0.000 0.302 232 G HA3 0.595 4.553 3.960 -0.003 0.000 0.302 232 G C -1.506 173.419 174.900 0.041 0.000 1.301 232 G CA -0.515 44.634 45.100 0.082 0.000 0.965 232 G HN 0.570 nan 8.290 nan 0.000 0.480 233 I N -0.167 120.422 120.570 0.032 0.000 2.969 233 I HA 0.818 4.987 4.170 -0.003 0.000 0.307 233 I C -0.895 175.262 176.117 0.067 0.000 1.149 233 I CA -0.869 60.444 61.300 0.022 0.000 1.008 233 I CB 2.438 40.428 38.000 -0.017 0.000 1.232 233 I HN 0.654 nan 8.210 nan 0.000 0.435 234 S N 2.755 118.510 115.700 0.092 0.000 2.542 234 S HA 0.599 5.067 4.470 -0.003 0.000 0.276 234 S C -1.207 173.467 174.600 0.123 0.000 1.148 234 S CA -0.349 57.914 58.200 0.104 0.000 0.886 234 S CB 1.848 65.113 63.200 0.108 0.000 1.109 234 S HN 0.683 nan 8.310 nan 0.000 0.458 235 T N 2.881 117.503 114.554 0.114 0.000 2.912 235 T HA 0.715 5.064 4.350 -0.003 0.000 0.288 235 T C -1.021 173.738 174.700 0.099 0.000 1.030 235 T CA -0.625 61.548 62.100 0.121 0.000 1.020 235 T CB 1.693 70.637 68.868 0.127 0.000 1.056 235 T HN 0.492 nan 8.240 nan 0.000 0.480 236 S N 1.111 116.868 115.700 0.095 0.000 2.605 236 S HA 0.774 5.242 4.470 -0.003 0.000 0.308 236 S C 0.340 174.981 174.600 0.068 0.000 1.113 236 S CA -0.257 57.989 58.200 0.075 0.000 1.049 236 S CB 1.203 64.449 63.200 0.077 0.000 1.001 236 S HN 1.346 nan 8.310 nan 0.000 0.480 237 G N 2.054 110.884 108.800 0.051 0.000 2.757 237 G HA2 0.136 4.094 3.960 -0.003 0.000 0.638 237 G HA3 0.136 4.094 3.960 -0.003 0.000 0.638 237 G C -0.464 174.468 174.900 0.053 0.000 1.344 237 G CA -0.243 44.883 45.100 0.044 0.000 0.855 237 G HN 1.408 nan 8.290 nan 0.000 0.537 238 S N -1.793 113.934 115.700 0.044 0.000 2.547 238 S HA 0.584 5.052 4.470 -0.003 0.000 0.270 238 S C 0.299 174.923 174.600 0.040 0.000 1.150 238 S CA 0.450 58.676 58.200 0.043 0.000 0.850 238 S CB 1.037 64.225 63.200 -0.020 0.000 1.118 238 S HN 2.107 nan 8.310 nan 0.000 0.461 239 Y N 2.392 122.629 120.300 -0.104 0.000 2.542 239 Y HA 0.479 5.028 4.550 -0.002 0.000 0.326 239 Y C 0.826 176.637 175.900 -0.150 0.000 1.218 239 Y CA -0.123 57.832 58.100 -0.240 0.000 1.277 239 Y CB 0.026 38.129 38.460 -0.594 0.000 1.064 239 Y HN 0.373 nan 8.280 nan 0.000 0.499 240 R N 2.137 122.463 120.500 -0.290 0.000 3.472 240 R HA 0.146 4.485 4.340 -0.003 0.000 0.322 240 R C -0.154 176.102 176.300 -0.073 0.000 1.330 240 R CA -0.434 55.512 56.100 -0.256 0.000 1.387 240 R CB -0.541 29.583 30.300 -0.293 0.000 1.446 240 R HN 0.540 nan 8.270 nan 0.000 0.628 241 N N 0.581 119.295 118.700 0.024 0.000 2.417 241 N HA -0.271 4.468 4.740 -0.003 0.000 0.217 241 N C 0.485 176.012 175.510 0.028 0.000 1.206 241 N CA 2.710 55.798 53.050 0.063 0.000 0.754 241 N CB 0.038 38.609 38.487 0.140 0.000 0.800 241 N HN 0.474 nan 8.380 nan 0.000 0.329 242 Y N -5.169 115.156 120.300 0.043 0.000 3.646 242 Y HA 0.407 4.955 4.550 -0.003 0.000 0.189 242 Y C -0.822 175.109 175.900 0.051 0.000 0.505 242 Y CA -0.331 57.791 58.100 0.037 0.000 1.088 242 Y CB -1.288 37.182 38.460 0.016 0.000 1.170 242 Y HN 0.815 nan 8.280 nan 0.000 0.622 243 Y N -1.570 118.757 120.300 0.046 0.000 2.479 243 Y HA 0.852 5.400 4.550 -0.003 0.000 0.338 243 Y C -0.114 175.803 175.900 0.027 0.000 1.055 243 Y CA 0.304 58.425 58.100 0.034 0.000 1.023 243 Y CB 0.879 39.350 38.460 0.020 0.000 1.287 243 Y HN 1.666 nan 8.280 nan 0.000 0.447 244 E N 0.337 120.550 120.200 0.022 0.000 1.691 244 E HA 0.404 4.752 4.350 -0.003 0.000 0.228 244 E C 1.598 178.206 176.600 0.014 0.000 1.065 244 E CA 1.110 57.519 56.400 0.015 0.000 1.388 244 E CB -1.151 28.559 29.700 0.017 0.000 4.221 244 E HN 2.387 nan 8.360 nan 0.000 0.873 245 L N 1.600 122.835 121.223 0.020 0.000 1.877 245 L HA 0.426 4.764 4.340 -0.003 0.000 0.239 245 L C 2.014 178.894 176.870 0.017 0.000 1.081 245 L CA 2.638 57.490 54.840 0.020 0.000 0.878 245 L CB -1.758 40.317 42.059 0.026 0.000 0.909 245 L HN 1.052 nan 8.230 nan 0.000 0.434 246 D N -0.206 120.206 120.400 0.021 0.000 2.363 246 D HA 0.546 5.184 4.640 -0.003 0.000 0.263 246 D C 1.069 177.378 176.300 0.015 0.000 1.258 246 D CA 0.563 54.574 54.000 0.019 0.000 0.907 246 D CB -0.842 39.973 40.800 0.025 0.000 1.107 246 D HN 2.448 nan 8.370 nan 0.000 0.495 247 G N 1.036 109.842 108.800 0.010 0.000 3.341 247 G HA2 0.225 4.184 3.960 -0.003 0.000 0.374 247 G HA3 0.225 4.184 3.960 -0.003 0.000 0.374 247 G C 1.340 176.240 174.900 -0.000 0.000 0.885 247 G CA 0.632 45.735 45.100 0.005 0.000 0.740 247 G HN 1.754 nan 8.290 nan 0.000 0.390 248 K N 1.628 122.027 120.400 -0.003 0.000 2.413 248 K HA -0.309 4.009 4.320 -0.003 0.000 0.205 248 K C 1.513 178.109 176.600 -0.006 0.000 0.830 248 K CA 2.690 58.973 56.287 -0.006 0.000 0.991 248 K CB -0.429 32.066 32.500 -0.009 0.000 1.171 248 K HN 1.468 nan 8.250 nan 0.000 0.553 249 R N 0.675 121.166 120.500 -0.015 0.000 2.439 249 R HA 0.531 4.869 4.340 -0.003 0.000 0.310 249 R C -0.966 175.312 176.300 -0.037 0.000 0.955 249 R CA -0.736 55.350 56.100 -0.023 0.000 0.853 249 R CB 0.721 30.999 30.300 -0.037 0.000 1.171 249 R HN 0.699 nan 8.270 nan 0.000 0.449 250 L N 0.862 122.072 121.223 -0.021 0.000 2.305 250 L HA 0.674 5.012 4.340 -0.003 0.000 0.284 250 L C -0.205 176.639 176.870 -0.043 0.000 1.013 250 L CA -0.610 54.213 54.840 -0.028 0.000 0.819 250 L CB 1.917 43.978 42.059 0.003 0.000 1.227 250 L HN 0.425 nan 8.230 nan 0.000 0.417 251 S N 0.343 115.987 115.700 -0.092 0.000 2.671 251 S HA 0.559 5.027 4.470 -0.003 0.000 0.299 251 S C 0.091 174.527 174.600 -0.274 0.000 1.116 251 S CA -0.476 57.670 58.200 -0.090 0.000 0.912 251 S CB 1.286 64.425 63.200 -0.103 0.000 1.130 251 S HN 0.831 nan 8.310 nan 0.000 0.501 252 H N 0.091 118.881 119.070 -0.467 0.000 2.648 252 H HA 0.398 4.952 4.556 -0.003 0.000 0.265 252 H C 0.108 175.243 175.328 -0.322 0.000 0.961 252 H CA 0.108 55.651 56.048 -0.840 0.000 1.185 252 H CB 0.066 29.221 29.762 -1.012 0.000 1.449 252 H HN 0.172 nan 8.280 nan 0.000 0.523 253 V N 2.683 122.537 119.914 -0.101 0.000 2.637 253 V HA -0.002 4.116 4.120 -0.003 0.000 0.296 253 V C 0.302 176.330 176.094 -0.111 0.000 1.046 253 V CA -0.150 62.108 62.300 -0.068 0.000 1.066 253 V CB 1.359 33.154 31.823 -0.046 0.000 0.968 253 V HN 0.267 nan 8.190 nan 0.000 0.483 254 I N 4.398 124.910 120.570 -0.096 0.000 2.418 254 I HA 0.335 4.503 4.170 -0.003 0.000 0.287 254 I C -0.175 175.894 176.117 -0.080 0.000 1.008 254 I CA -0.445 60.757 61.300 -0.163 0.000 1.104 254 I CB 1.561 39.411 38.000 -0.250 0.000 1.264 254 I HN 0.673 nan 8.210 nan 0.000 0.438 255 D N 10.621 130.976 120.400 -0.075 0.000 2.426 255 D HA 0.051 4.689 4.640 -0.003 0.000 0.261 255 D C -1.562 174.738 176.300 -0.000 0.000 1.245 255 D CA -1.280 52.711 54.000 -0.016 0.000 0.917 255 D CB 1.427 42.224 40.800 -0.005 0.000 1.123 255 D HN 0.381 nan 8.370 nan 0.000 0.508 256 P HA -0.153 nan 4.420 nan 0.000 0.222 256 P C 0.722 178.046 177.300 0.040 0.000 1.147 256 P CA 0.984 64.104 63.100 0.033 0.000 0.790 256 P CB 0.530 32.251 31.700 0.034 0.000 0.780 257 Q N -1.554 118.266 119.800 0.034 0.000 2.396 257 Q HA 0.075 4.413 4.340 -0.003 0.000 0.209 257 Q C 1.868 177.892 176.000 0.040 0.000 0.906 257 Q CA 0.950 56.775 55.803 0.036 0.000 0.927 257 Q CB -0.674 28.081 28.738 0.029 0.000 1.069 257 Q HN 0.175 nan 8.270 nan 0.000 0.523 258 T N -0.944 113.632 114.554 0.038 0.000 3.014 258 T HA 0.210 4.558 4.350 -0.003 0.000 0.250 258 T C 1.107 175.848 174.700 0.068 0.000 1.060 258 T CA 0.865 62.991 62.100 0.044 0.000 1.040 258 T CB 0.033 68.918 68.868 0.028 0.000 0.971 258 T HN 0.512 nan 8.240 nan 0.000 0.497 259 G N 2.016 110.858 108.800 0.070 0.000 2.175 259 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.265 259 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.265 259 G C 0.198 175.197 174.900 0.164 0.000 0.979 259 G CA 0.557 45.736 45.100 0.131 0.000 0.663 259 G HN 0.539 nan 8.290 nan 0.000 0.533 260 R N -0.369 120.134 120.500 0.006 0.000 2.888 260 R HA 0.530 4.868 4.340 -0.003 0.000 0.266 260 R C -2.991 173.079 176.300 -0.383 0.000 1.020 260 R CA -2.329 53.657 56.100 -0.190 0.000 0.963 260 R CB 1.415 31.724 30.300 0.016 0.000 1.197 260 R HN -0.031 nan 8.270 nan 0.000 0.481 261 P HA 0.061 nan 4.420 nan 0.000 0.271 261 P C -0.100 177.064 177.300 -0.228 0.000 1.226 261 P CA -0.167 62.699 63.100 -0.391 0.000 0.765 261 P CB 0.241 31.712 31.700 -0.380 0.000 0.835 262 I N 0.432 120.880 120.570 -0.202 0.000 2.993 262 I HA -0.064 4.104 4.170 -0.003 0.000 0.301 262 I C 0.300 176.249 176.117 -0.279 0.000 1.229 262 I CA 0.647 61.805 61.300 -0.237 0.000 1.435 262 I CB 0.312 38.096 38.000 -0.360 0.000 1.328 262 I HN 0.475 nan 8.210 nan 0.000 0.584 263 E N 2.275 122.320 120.200 -0.259 0.000 2.641 263 E HA 0.088 4.437 4.350 -0.003 0.000 0.224 263 E C -0.258 176.255 176.600 -0.145 0.000 0.951 263 E CA -0.351 55.947 56.400 -0.170 0.000 1.102 263 E CB 0.173 29.832 29.700 -0.069 0.000 1.091 263 E HN 0.897 nan 8.360 nan 0.000 0.507 264 H N 0.178 119.236 119.070 -0.021 0.000 2.408 264 H HA 0.187 4.742 4.556 -0.003 0.000 0.352 264 H C 0.953 176.270 175.328 -0.019 0.000 1.607 264 H CA -0.372 55.662 56.048 -0.023 0.000 1.445 264 H CB 0.338 30.082 29.762 -0.030 0.000 1.664 264 H HN -0.185 nan 8.280 nan 0.000 0.605 265 N N -0.495 118.352 118.700 0.245 0.000 2.467 265 N HA -0.077 4.661 4.740 -0.003 0.000 0.184 265 N C -0.180 175.430 175.510 0.166 0.000 1.106 265 N CA -0.082 53.050 53.050 0.136 0.000 0.892 265 N CB -0.161 38.357 38.487 0.050 0.000 0.969 265 N HN 0.489 nan 8.380 nan 0.000 0.454 266 L N 1.890 123.304 121.223 0.319 0.000 2.565 266 L HA 0.031 4.369 4.340 -0.003 0.000 0.275 266 L C 1.184 178.150 176.870 0.161 0.000 1.137 266 L CA 0.175 55.112 54.840 0.162 0.000 0.915 266 L CB 0.630 42.710 42.059 0.036 0.000 1.232 266 L HN -0.167 nan 8.230 nan 0.000 0.473 267 V N 2.632 122.618 119.914 0.119 0.000 2.407 267 V HA 0.037 4.155 4.120 -0.003 0.000 0.245 267 V C 0.906 177.056 176.094 0.095 0.000 1.041 267 V CA 1.337 63.717 62.300 0.133 0.000 1.040 267 V CB -0.517 31.432 31.823 0.209 0.000 0.671 267 V HN 0.945 nan 8.190 nan 0.000 0.455 268 S N -1.883 113.851 115.700 0.057 0.000 2.558 268 S HA 0.651 5.120 4.470 -0.003 0.000 0.277 268 S C -1.388 173.217 174.600 0.008 0.000 1.143 268 S CA -0.699 57.530 58.200 0.049 0.000 0.865 268 S CB 2.062 65.307 63.200 0.074 0.000 1.102 268 S HN -0.048 nan 8.310 nan 0.000 0.454 269 V N 1.733 121.674 119.914 0.046 0.000 2.638 269 V HA 0.699 4.817 4.120 -0.003 0.000 0.306 269 V C -0.478 175.687 176.094 0.118 0.000 1.052 269 V CA -0.408 61.921 62.300 0.048 0.000 0.885 269 V CB 2.081 33.935 31.823 0.052 0.000 0.999 269 V HN 1.052 nan 8.190 nan 0.000 0.424 270 T N 4.071 118.725 114.554 0.166 0.000 2.807 270 T HA 0.679 5.027 4.350 -0.003 0.000 0.279 270 T C -0.532 174.319 174.700 0.252 0.000 0.993 270 T CA -0.419 61.822 62.100 0.235 0.000 0.970 270 T CB 1.682 70.754 68.868 0.339 0.000 0.950 270 T HN 0.368 nan 8.240 nan 0.000 0.441 271 V N 4.519 124.562 119.914 0.215 0.000 2.604 271 V HA 0.550 4.669 4.120 -0.003 0.000 0.305 271 V C -0.408 175.741 176.094 0.092 0.000 1.043 271 V CA -0.862 61.545 62.300 0.180 0.000 0.888 271 V CB 1.849 33.780 31.823 0.179 0.000 0.995 271 V HN 0.804 nan 8.190 nan 0.000 0.429 272 I N 3.839 124.388 120.570 -0.035 0.000 2.378 272 I HA 0.820 4.988 4.170 -0.003 0.000 0.291 272 I C 0.230 176.240 176.117 -0.178 0.000 0.992 272 I CA -0.192 60.941 61.300 -0.279 0.000 1.154 272 I CB 1.727 39.181 38.000 -0.911 0.000 1.315 272 I HN 0.778 nan 8.210 nan 0.000 0.448 273 A N 7.083 129.896 122.820 -0.011 0.000 2.552 273 A HA 0.725 5.044 4.320 -0.003 0.000 0.288 273 A C -2.446 175.300 177.584 0.270 0.000 1.193 273 A CA -1.325 50.795 52.037 0.138 0.000 0.713 273 A CB 1.054 20.176 19.000 0.204 0.000 1.305 273 A HN 0.459 nan 8.150 nan 0.000 0.424 274 P HA -0.008 nan 4.420 nan 0.000 0.226 274 P C 0.201 177.544 177.300 0.073 0.000 1.146 274 P CA 2.140 65.319 63.100 0.132 0.000 0.773 274 P CB 0.044 31.806 31.700 0.104 0.000 0.772 275 T N -6.984 107.642 114.554 0.120 0.000 2.932 275 T HA 0.625 4.973 4.350 -0.003 0.000 0.318 275 T C 0.807 175.572 174.700 0.109 0.000 1.265 275 T CA -0.351 61.805 62.100 0.093 0.000 1.036 275 T CB 1.495 70.413 68.868 0.084 0.000 1.209 275 T HN -0.157 nan 8.240 nan 0.000 0.484 276 A N 1.360 124.230 122.820 0.084 0.000 1.978 276 A HA 0.043 4.361 4.320 -0.003 0.000 0.220 276 A C 2.075 179.719 177.584 0.100 0.000 1.170 276 A CA 1.787 53.875 52.037 0.085 0.000 0.636 276 A CB -0.915 18.119 19.000 0.058 0.000 0.810 276 A HN 0.951 nan 8.150 nan 0.000 0.448 277 L N 0.241 121.524 121.223 0.100 0.000 1.956 277 L HA -0.222 4.117 4.340 -0.003 0.000 0.216 277 L C 2.244 179.172 176.870 0.096 0.000 1.073 277 L CA 2.730 57.634 54.840 0.108 0.000 0.762 277 L CB -0.893 41.241 42.059 0.125 0.000 0.889 277 L HN 0.553 nan 8.230 nan 0.000 0.433 278 E N -0.429 119.846 120.200 0.124 0.000 2.085 278 E HA -0.248 4.101 4.350 -0.003 0.000 0.194 278 E C 2.137 178.914 176.600 0.294 0.000 0.994 278 E CA 1.285 57.786 56.400 0.170 0.000 0.801 278 E CB -0.447 29.427 29.700 0.290 0.000 0.743 278 E HN 0.670 nan 8.360 nan 0.000 0.453 279 A N 1.288 124.273 122.820 0.277 0.000 1.978 279 A HA -0.242 4.076 4.320 -0.003 0.000 0.220 279 A C 1.828 179.544 177.584 0.219 0.000 1.170 279 A CA 1.828 54.030 52.037 0.275 0.000 0.636 279 A CB -0.320 18.780 19.000 0.167 0.000 0.810 279 A HN 0.133 nan 8.150 nan 0.000 0.448 280 D N -0.722 119.766 120.400 0.146 0.000 2.194 280 D HA 0.129 4.767 4.640 -0.003 0.000 0.204 280 D C 2.046 178.390 176.300 0.073 0.000 0.964 280 D CA 1.146 55.208 54.000 0.104 0.000 0.846 280 D CB -0.087 40.761 40.800 0.080 0.000 0.962 280 D HN 0.335 nan 8.370 nan 0.000 0.490 281 A N -0.612 122.221 122.820 0.022 0.000 1.898 281 A HA -0.047 4.271 4.320 -0.003 0.000 0.214 281 A C 2.111 179.649 177.584 -0.076 0.000 1.183 281 A CA 0.725 52.707 52.037 -0.092 0.000 0.622 281 A CB -1.127 17.728 19.000 -0.241 0.000 0.824 281 A HN 0.339 nan 8.150 nan 0.000 0.444 282 W N 1.324 122.652 121.300 0.047 0.000 2.354 282 W HA -0.189 4.470 4.660 -0.002 0.000 0.315 282 W C 2.293 178.840 176.519 0.047 0.000 1.206 282 W CA 1.166 58.541 57.345 0.049 0.000 1.290 282 W CB -0.181 29.315 29.460 0.060 0.000 1.152 282 W HN 0.616 nan 8.180 nan 0.000 0.489 283 D N -1.124 119.453 120.400 0.295 0.000 2.178 283 D HA -0.144 4.494 4.640 -0.003 0.000 0.202 283 D C 1.688 178.067 176.300 0.132 0.000 0.974 283 D CA 1.942 56.057 54.000 0.192 0.000 0.841 283 D CB -1.262 39.635 40.800 0.163 0.000 0.953 283 D HN 0.043 nan 8.370 nan 0.000 0.478 284 T N 0.141 114.758 114.554 0.104 0.000 2.674 284 T HA -0.022 4.327 4.350 -0.003 0.000 0.265 284 T C 2.014 176.756 174.700 0.070 0.000 1.039 284 T CA 2.007 64.149 62.100 0.070 0.000 1.150 284 T CB -0.853 68.040 68.868 0.041 0.000 0.864 284 T HN 0.452 nan 8.240 nan 0.000 0.427 285 G N 1.305 110.145 108.800 0.066 0.000 2.422 285 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.218 285 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.218 285 G C 0.679 175.634 174.900 0.093 0.000 1.146 285 G CA 0.374 45.513 45.100 0.064 0.000 0.769 285 G HN 0.266 nan 8.290 nan 0.000 0.547 289 L N 1.324 122.566 121.223 0.031 0.000 2.021 289 L HA 0.128 4.467 4.340 -0.003 0.000 0.215 289 L C 1.228 177.986 176.870 -0.187 0.000 1.074 289 L CA 2.300 57.119 54.840 -0.035 0.000 0.760 289 L CB -0.688 41.353 42.059 -0.030 0.000 0.889 289 L HN 0.801 nan 8.230 nan 0.000 0.433 290 G N -2.791 105.738 108.800 -0.452 0.000 2.619 290 G HA2 -0.140 3.819 3.960 -0.003 0.000 0.686 290 G HA3 -0.140 3.819 3.960 -0.003 0.000 0.686 290 G C -2.305 172.319 174.900 -0.460 0.000 1.256 290 G CA -0.504 44.054 45.100 -0.903 0.000 0.826 290 G HN -0.069 nan 8.290 nan 0.000 0.619 291 P HA -0.165 nan 4.420 nan 0.000 0.214 291 P C 1.613 178.728 177.300 -0.309 0.000 1.172 291 P CA 2.182 65.090 63.100 -0.320 0.000 0.925 291 P CB 0.094 31.644 31.700 -0.251 0.000 0.793 292 E N -0.490 119.569 120.200 -0.236 0.000 2.047 292 E HA -0.212 4.136 4.350 -0.003 0.000 0.191 292 E C 1.838 178.343 176.600 -0.159 0.000 0.987 292 E CA 1.161 57.446 56.400 -0.193 0.000 0.799 292 E CB -0.195 29.427 29.700 -0.130 0.000 0.752 292 E HN 0.024 nan 8.360 nan 0.000 0.449 293 K N 0.316 120.635 120.400 -0.134 0.000 2.097 293 K HA -0.115 4.203 4.320 -0.003 0.000 0.206 293 K C 2.112 178.659 176.600 -0.090 0.000 1.049 293 K CA 0.992 57.226 56.287 -0.089 0.000 0.933 293 K CB -0.315 32.144 32.500 -0.068 0.000 0.717 293 K HN 0.190 nan 8.250 nan 0.000 0.442 294 A N 2.147 124.884 122.820 -0.138 0.000 1.877 294 A HA -0.194 4.124 4.320 -0.003 0.000 0.216 294 A C 2.096 179.600 177.584 -0.135 0.000 1.186 294 A CA 1.663 53.629 52.037 -0.119 0.000 0.620 294 A CB -0.357 18.542 19.000 -0.168 0.000 0.822 294 A HN 0.269 nan 8.150 nan 0.000 0.443 295 K N -0.263 119.993 120.400 -0.239 0.000 2.097 295 K HA -0.172 4.146 4.320 -0.003 0.000 0.206 295 K C 1.956 178.499 176.600 -0.095 0.000 1.049 295 K CA 1.631 57.763 56.287 -0.258 0.000 0.933 295 K CB -0.190 32.057 32.500 -0.421 0.000 0.717 295 K HN 0.645 nan 8.250 nan 0.000 0.442 296 E N 0.397 120.552 120.200 -0.075 0.000 2.031 296 E HA -0.174 4.174 4.350 -0.003 0.000 0.193 296 E C 2.045 178.647 176.600 0.003 0.000 0.994 296 E CA 1.359 57.744 56.400 -0.025 0.000 0.800 296 E CB -0.048 29.639 29.700 -0.022 0.000 0.752 296 E HN 0.017 nan 8.360 nan 0.000 0.447 297 V N 0.861 120.782 119.914 0.012 0.000 2.407 297 V HA -0.216 3.902 4.120 -0.003 0.000 0.248 297 V C 2.287 178.382 176.094 0.003 0.000 1.055 297 V CA 1.161 63.490 62.300 0.049 0.000 1.049 297 V CB -0.255 31.638 31.823 0.117 0.000 0.662 297 V HN 0.138 nan 8.190 nan 0.000 0.455 298 V N 0.465 120.372 119.914 -0.012 0.000 2.295 298 V HA -0.285 3.834 4.120 -0.003 0.000 0.246 298 V C 2.640 178.744 176.094 0.016 0.000 1.049 298 V CA 2.483 64.773 62.300 -0.016 0.000 1.024 298 V CB -0.775 31.095 31.823 0.078 0.000 0.648 298 V HN 0.574 nan 8.190 nan 0.000 0.447 299 R N 1.125 121.655 120.500 0.051 0.000 2.070 299 R HA -0.194 4.145 4.340 -0.003 0.000 0.233 299 R C 2.398 178.716 176.300 0.030 0.000 1.137 299 R CA 2.310 58.446 56.100 0.059 0.000 0.945 299 R CB -0.791 29.547 30.300 0.062 0.000 0.845 299 R HN 0.505 nan 8.270 nan 0.000 0.430 300 R N -0.006 120.509 120.500 0.024 0.000 2.091 300 R HA -0.105 4.233 4.340 -0.003 0.000 0.238 300 R C 1.037 177.349 176.300 0.019 0.000 1.136 300 R CA 1.908 58.025 56.100 0.028 0.000 0.959 300 R CB -0.121 30.203 30.300 0.040 0.000 0.856 300 R HN 0.271 nan 8.270 nan 0.000 0.437 301 E N -0.430 119.760 120.200 -0.016 0.000 2.474 301 E HA 0.083 4.431 4.350 -0.003 0.000 0.195 301 E C 0.488 177.037 176.600 -0.085 0.000 1.039 301 E CA 0.673 57.039 56.400 -0.057 0.000 0.881 301 E CB 0.708 30.297 29.700 -0.184 0.000 0.970 301 E HN 0.595 nan 8.360 nan 0.000 0.486 302 G N 2.505 111.276 108.800 -0.049 0.000 2.372 302 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.297 302 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.297 302 G C 0.180 175.046 174.900 -0.056 0.000 1.005 302 G CA 0.384 45.470 45.100 -0.023 0.000 1.173 302 G HN 0.157 nan 8.290 nan 0.000 0.511 303 L N -0.462 120.693 121.223 -0.115 0.000 2.454 303 L HA 0.685 5.023 4.340 -0.003 0.000 0.256 303 L C 1.050 177.919 176.870 -0.002 0.000 1.136 303 L CA -0.489 54.253 54.840 -0.163 0.000 0.804 303 L CB 1.262 43.095 42.059 -0.376 0.000 1.181 303 L HN 0.361 nan 8.230 nan 0.000 0.469 304 A N 1.787 124.623 122.820 0.027 0.000 2.444 304 A HA 0.635 4.953 4.320 -0.003 0.000 0.332 304 A C -0.619 177.142 177.584 0.295 0.000 1.430 304 A CA -0.338 51.799 52.037 0.167 0.000 0.975 304 A CB 0.114 19.138 19.000 0.040 0.000 1.147 304 A HN 0.363 nan 8.150 nan 0.000 0.524 305 V N 2.420 122.534 119.914 0.333 0.000 2.876 305 V HA 0.536 4.654 4.120 -0.003 0.000 0.312 305 V C -0.699 175.366 176.094 -0.047 0.000 1.085 305 V CA -0.583 61.865 62.300 0.247 0.000 0.945 305 V CB 1.862 33.810 31.823 0.209 0.000 1.017 305 V HN 0.867 nan 8.190 nan 0.000 0.428 309 T N 1.487 116.066 114.554 0.042 0.000 2.908 309 T HA 0.518 4.867 4.350 -0.003 0.000 0.290 309 T C -0.693 174.072 174.700 0.109 0.000 1.034 309 T CA -0.975 61.162 62.100 0.062 0.000 1.010 309 T CB 2.784 71.647 68.868 -0.009 0.000 1.068 309 T HN 0.537 nan 8.240 nan 0.000 0.481 310 K N 1.466 121.907 120.400 0.068 0.000 2.292 310 K HA 0.270 4.588 4.320 -0.003 0.000 0.270 310 K C 0.290 176.833 176.600 -0.095 0.000 1.062 310 K CA -0.387 55.854 56.287 -0.077 0.000 0.916 310 K CB 1.127 33.555 32.500 -0.121 0.000 1.166 310 K HN 0.703 nan 8.250 nan 0.000 0.458 311 E N 2.590 122.726 120.200 -0.108 0.000 2.022 311 E HA 0.122 4.470 4.350 -0.003 0.000 0.190 311 E C 0.131 176.678 176.600 -0.089 0.000 0.973 311 E CA 1.120 57.475 56.400 -0.076 0.000 0.816 311 E CB 0.249 29.918 29.700 -0.052 0.000 0.781 311 E HN 0.706 nan 8.360 nan 0.000 0.456 312 G N -0.081 108.652 108.800 -0.111 0.000 2.919 312 G HA2 0.386 4.344 3.960 -0.003 0.000 0.303 312 G HA3 0.386 4.344 3.960 -0.003 0.000 0.303 312 G C -1.233 173.598 174.900 -0.116 0.000 1.611 312 G CA -0.168 44.874 45.100 -0.097 0.000 0.876 312 G HN 0.190 nan 8.290 nan 0.000 0.481 313 D N -0.129 120.173 120.400 -0.163 0.000 2.981 313 D HA -0.176 4.462 4.640 -0.003 0.000 0.223 313 D C 0.632 176.814 176.300 -0.198 0.000 1.151 313 D CA 1.973 55.878 54.000 -0.158 0.000 0.827 313 D CB -1.354 39.399 40.800 -0.077 0.000 1.101 313 D HN 1.094 nan 8.370 nan 0.000 0.426 314 S N -1.649 113.861 115.700 -0.318 0.000 2.543 314 S HA 0.721 5.189 4.470 -0.003 0.000 0.274 314 S C -0.896 173.479 174.600 -0.375 0.000 1.149 314 S CA -1.217 56.823 58.200 -0.266 0.000 0.866 314 S CB 1.187 64.338 63.200 -0.083 0.000 1.111 314 S HN 0.018 nan 8.310 nan 0.000 0.457 315 F N 1.576 121.528 119.950 0.004 0.000 2.450 315 F HA 0.707 5.232 4.527 -0.003 0.000 0.332 315 F C 0.415 176.203 175.800 -0.021 0.000 1.093 315 F CA -0.675 57.321 58.000 -0.008 0.000 1.003 315 F CB 1.891 40.878 39.000 -0.021 0.000 1.151 315 F HN 0.780 nan 8.300 nan 0.000 0.474 316 K N -0.440 120.048 120.400 0.147 0.000 2.259 316 K HA 0.789 5.107 4.320 -0.003 0.000 0.249 316 K C -0.705 175.929 176.600 0.056 0.000 0.942 316 K CA -0.809 55.529 56.287 0.085 0.000 0.816 316 K CB 1.784 34.317 32.500 0.055 0.000 1.155 316 K HN 0.633 nan 8.250 nan 0.000 0.428 317 T N -1.342 113.241 114.554 0.048 0.000 2.940 317 T HA 0.631 4.979 4.350 -0.003 0.000 0.288 317 T C -1.084 173.670 174.700 0.089 0.000 1.033 317 T CA -0.707 61.387 62.100 -0.009 0.000 1.033 317 T CB 0.772 69.679 68.868 0.064 0.000 1.079 317 T HN 0.855 nan 8.240 nan 0.000 0.496 321 P HA -0.104 nan 4.420 nan 0.000 0.216 321 P C 1.288 178.596 177.300 0.013 0.000 1.153 321 P CA 1.569 64.636 63.100 -0.055 0.000 0.858 321 P CB -0.017 31.663 31.700 -0.034 0.000 0.789 322 Q N -2.082 117.748 119.800 0.051 0.000 2.181 322 Q HA -0.150 4.188 4.340 -0.003 0.000 0.205 322 Q C 1.891 178.029 176.000 0.229 0.000 0.980 322 Q CA 1.310 57.175 55.803 0.102 0.000 0.862 322 Q CB -1.127 27.681 28.738 0.118 0.000 0.905 322 Q HN 0.280 nan 8.270 nan 0.000 0.429 323 F N 0.839 120.835 119.950 0.077 0.000 2.187 323 F HA -0.045 4.480 4.527 -0.004 0.000 0.295 323 F C 1.613 177.472 175.800 0.099 0.000 1.091 323 F CA 1.142 59.211 58.000 0.115 0.000 1.308 323 F CB 0.077 39.085 39.000 0.013 0.000 1.030 323 F HN -0.123 nan 8.300 nan 0.000 0.487 324 K N 0.059 120.630 120.400 0.285 0.000 2.160 324 K HA -0.207 4.111 4.320 -0.003 0.000 0.206 324 K C 2.269 178.888 176.600 0.032 0.000 1.047 324 K CA 1.629 58.004 56.287 0.147 0.000 0.930 324 K CB -0.470 32.055 32.500 0.041 0.000 0.720 324 K HN 0.394 nan 8.250 nan 0.000 0.450 325 S N 0.092 115.783 115.700 -0.014 0.000 2.442 325 S HA -0.114 4.354 4.470 -0.003 0.000 0.236 325 S C 1.607 176.049 174.600 -0.262 0.000 1.007 325 S CA 0.823 58.930 58.200 -0.155 0.000 0.965 325 S CB -0.328 62.728 63.200 -0.240 0.000 0.773 325 S HN 0.226 nan 8.310 nan 0.000 0.504 326 F N 1.229 121.023 119.950 -0.261 0.000 2.754 326 F HA 0.456 4.982 4.527 -0.002 0.000 0.297 326 F C 0.906 176.548 175.800 -0.264 0.000 1.122 326 F CA -0.443 57.364 58.000 -0.322 0.000 1.400 326 F CB -0.095 38.592 39.000 -0.523 0.000 1.117 326 F HN 0.091 nan 8.300 nan 0.000 0.587 327 L N 1.112 122.310 121.223 -0.043 0.000 2.490 327 L HA 0.036 4.374 4.340 -0.003 0.000 0.274 327 L C -0.169 176.682 176.870 -0.032 0.000 1.201 327 L CA -0.239 54.583 54.840 -0.029 0.000 0.869 327 L CB 0.541 42.606 42.059 0.011 0.000 1.123 327 L HN -0.272 nan 8.230 nan 0.000 0.484 328 V N 2.781 122.679 119.914 -0.025 0.000 2.333 328 V HA 0.080 4.198 4.120 -0.003 0.000 0.274 328 V C 0.733 176.813 176.094 -0.023 0.000 1.028 328 V CA -0.267 62.017 62.300 -0.026 0.000 0.851 328 V CB 1.249 33.061 31.823 -0.019 0.000 1.000 328 V HN 0.901 nan 8.190 nan 0.000 0.456 329 S N 2.536 118.220 115.700 -0.026 0.000 2.667 329 S HA 0.306 4.775 4.470 -0.003 0.000 0.251 329 S C 0.180 174.766 174.600 -0.023 0.000 1.075 329 S CA -0.523 57.664 58.200 -0.022 0.000 1.130 329 S CB -0.412 62.774 63.200 -0.023 0.000 0.795 329 S HN 0.787 nan 8.310 nan 0.000 0.462 330 E N 0.000 120.186 120.200 -0.024 0.000 2.725 330 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 330 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 330 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 330 E HN 0.000 nan 8.360 nan 0.000 0.440