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 1pd5_1_I DATA FIRST_RESID 4 DATA SEQUENCE KITGYTTVDI SQWHRKEHFE AFQSVAQCTY NQTVQLDITA FLKTVKKNKH DATA SEQUENCE KFYPAFIHIL ARLMNAHPEF RMAMKDGELV IWDSVHPCYT VFHEQTETFS DATA SEQUENCE SLWSEYHDDF RQFLHIYSQD VACYGENLAY FPKGFIENMF FVSANPWVSF DATA SEQUENCE TSFDLNVANM DNFFAPVFTM GKYYTQGDKV LMPLAIQVHH AVCDGFHVGR DATA SEQUENCE MLNELQQYCD EWQG 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.628 176.600 0.047 0.000 0.988 4 K CA 0.000 56.325 56.287 0.063 0.000 0.838 4 K CB 0.000 32.529 32.500 0.048 0.000 1.064 5 I N 4.318 124.913 120.570 0.042 0.000 2.505 5 I HA 0.058 4.229 4.170 0.002 0.000 0.287 5 I C 0.957 177.120 176.117 0.076 0.000 1.104 5 I CA 0.362 61.688 61.300 0.042 0.000 1.387 5 I CB -0.265 37.769 38.000 0.056 0.000 1.404 5 I HN 0.219 nan 8.210 nan 0.000 0.528 6 T N 3.212 117.813 114.554 0.078 0.000 2.897 6 T HA 0.588 4.939 4.350 0.002 0.000 0.294 6 T C 0.613 175.479 174.700 0.276 0.000 1.004 6 T CA -0.620 61.565 62.100 0.141 0.000 1.106 6 T CB 1.322 70.245 68.868 0.091 0.000 0.949 6 T HN 0.753 nan 8.240 nan 0.000 0.520 7 G N 1.699 110.626 108.800 0.211 0.000 2.651 7 G HA2 0.537 4.498 3.960 0.002 0.000 0.260 7 G HA3 0.537 4.498 3.960 0.002 0.000 0.260 7 G C -0.986 174.166 174.900 0.420 0.000 1.216 7 G CA -0.715 44.498 45.100 0.188 0.000 0.913 7 G HN 1.100 nan 8.290 nan 0.000 0.535 8 Y N -2.922 117.443 120.300 0.109 0.000 2.677 8 Y HA 0.641 5.193 4.550 0.003 0.000 0.334 8 Y C -0.269 175.598 175.900 -0.055 0.000 1.196 8 Y CA -1.135 56.980 58.100 0.024 0.000 1.059 8 Y CB 0.851 39.276 38.460 -0.059 0.000 1.315 8 Y HN 0.745 nan 8.280 nan 0.000 0.455 9 T N -0.966 113.626 114.554 0.064 0.000 2.824 9 T HA 0.491 4.842 4.350 0.002 0.000 0.280 9 T C -0.216 174.481 174.700 -0.005 0.000 0.995 9 T CA -0.655 61.423 62.100 -0.036 0.000 1.009 9 T CB 1.502 70.319 68.868 -0.085 0.000 0.955 9 T HN 0.786 nan 8.240 nan 0.000 0.452 10 T N 2.426 116.974 114.554 -0.009 0.000 2.900 10 T HA 0.382 4.733 4.350 0.002 0.000 0.307 10 T C -0.015 174.586 174.700 -0.164 0.000 1.065 10 T CA -0.273 61.791 62.100 -0.058 0.000 1.105 10 T CB 0.279 69.131 68.868 -0.026 0.000 0.979 10 T HN 0.603 nan 8.240 nan 0.000 0.544 11 V N 3.688 123.459 119.914 -0.238 0.000 2.384 11 V HA 0.245 4.366 4.120 0.002 0.000 0.287 11 V C 0.204 176.145 176.094 -0.254 0.000 1.020 11 V CA -0.969 61.129 62.300 -0.336 0.000 0.850 11 V CB 1.667 33.130 31.823 -0.600 0.000 0.987 11 V HN 0.767 nan 8.190 nan 0.000 0.436 12 D N 3.892 124.171 120.400 -0.201 0.000 2.416 12 D HA 0.211 4.852 4.640 0.002 0.000 0.240 12 D C 1.002 177.255 176.300 -0.078 0.000 1.250 12 D CA 0.209 54.140 54.000 -0.115 0.000 0.967 12 D CB 0.718 41.471 40.800 -0.080 0.000 1.059 12 D HN 0.521 nan 8.370 nan 0.000 0.512 13 I N 1.827 122.380 120.570 -0.029 0.000 2.614 13 I HA -0.228 3.943 4.170 0.002 0.000 0.258 13 I C 2.323 178.552 176.117 0.187 0.000 1.189 13 I CA 0.644 62.032 61.300 0.147 0.000 1.462 13 I CB -0.007 38.077 38.000 0.140 0.000 1.092 13 I HN 0.318 nan 8.210 nan 0.000 0.442 14 S N 0.096 115.850 115.700 0.089 0.000 2.474 14 S HA -0.204 4.267 4.470 0.002 0.000 0.235 14 S C 1.841 176.471 174.600 0.050 0.000 0.997 14 S CA 1.023 59.263 58.200 0.066 0.000 0.949 14 S CB -0.052 63.169 63.200 0.034 0.000 0.766 14 S HN 0.389 nan 8.310 nan 0.000 0.517 15 Q N -0.480 119.349 119.800 0.050 0.000 2.219 15 Q HA 0.326 4.668 4.340 0.002 0.000 0.209 15 Q C -0.858 175.152 176.000 0.017 0.000 0.854 15 Q CA -0.382 55.423 55.803 0.002 0.000 0.960 15 Q CB 0.181 28.900 28.738 -0.031 0.000 1.116 15 Q HN 0.698 nan 8.270 nan 0.000 0.500 16 W N 0.756 121.979 121.300 -0.128 0.000 2.390 16 W HA 0.268 4.929 4.660 0.003 0.000 0.312 16 W C 0.489 176.970 176.519 -0.064 0.000 1.123 16 W CA -0.745 56.526 57.345 -0.123 0.000 1.202 16 W CB 0.609 30.020 29.460 -0.081 0.000 1.251 16 W HN 0.205 nan 8.180 nan 0.000 0.511 17 H N 3.963 123.112 119.070 0.132 0.000 2.492 17 H HA -0.104 4.453 4.556 0.002 0.000 0.296 17 H C 1.143 176.358 175.328 -0.187 0.000 1.095 17 H CA 1.541 57.575 56.048 -0.024 0.000 1.281 17 H CB 0.244 30.004 29.762 -0.002 0.000 1.374 17 H HN 0.363 nan 8.280 nan 0.000 0.545 18 R N 0.789 120.951 120.500 -0.564 0.000 2.427 18 R HA 0.050 4.391 4.340 0.002 0.000 0.262 18 R C 1.953 177.994 176.300 -0.433 0.000 0.943 18 R CA -0.137 55.596 56.100 -0.612 0.000 1.081 18 R CB 0.468 30.071 30.300 -1.161 0.000 1.166 18 R HN 0.229 nan 8.270 nan 0.000 0.534 19 K N 2.201 122.458 120.400 -0.237 0.000 2.034 19 K HA -0.240 4.081 4.320 0.002 0.000 0.214 19 K C 1.325 177.931 176.600 0.011 0.000 1.051 19 K CA 1.836 58.124 56.287 0.002 0.000 0.931 19 K CB 0.115 32.661 32.500 0.077 0.000 0.715 19 K HN 0.185 nan 8.250 nan 0.000 0.446 20 E N -0.812 119.341 120.200 -0.078 0.000 2.072 20 E HA -0.180 4.172 4.350 0.002 0.000 0.191 20 E C 2.035 178.461 176.600 -0.291 0.000 0.985 20 E CA 1.538 57.815 56.400 -0.205 0.000 0.801 20 E CB -0.135 29.366 29.700 -0.331 0.000 0.750 20 E HN 0.547 nan 8.360 nan 0.000 0.452 21 H N 0.054 119.024 119.070 -0.167 0.000 2.267 21 H HA -0.154 4.403 4.556 0.002 0.000 0.297 21 H C 1.805 177.090 175.328 -0.072 0.000 1.080 21 H CA 1.682 57.639 56.048 -0.152 0.000 1.278 21 H CB -0.600 29.172 29.762 0.016 0.000 1.365 21 H HN 0.142 nan 8.280 nan 0.000 0.489 22 F N 1.749 121.697 119.950 -0.003 0.000 2.063 22 F HA -0.302 4.226 4.527 0.002 0.000 0.298 22 F C 2.237 178.088 175.800 0.085 0.000 1.109 22 F CA 1.963 59.984 58.000 0.035 0.000 1.212 22 F CB -0.143 38.846 39.000 -0.019 0.000 0.973 22 F HN 0.159 nan 8.300 nan 0.000 0.480 23 E N -0.121 120.063 120.200 -0.027 0.000 2.077 23 E HA -0.204 4.147 4.350 0.002 0.000 0.193 23 E C 2.325 178.802 176.600 -0.206 0.000 0.989 23 E CA 1.078 57.410 56.400 -0.113 0.000 0.800 23 E CB -0.412 29.270 29.700 -0.031 0.000 0.746 23 E HN 0.531 nan 8.360 nan 0.000 0.452 24 A N 0.379 123.016 122.820 -0.305 0.000 1.873 24 A HA -0.119 4.202 4.320 0.002 0.000 0.215 24 A C 1.738 179.106 177.584 -0.360 0.000 1.186 24 A CA 1.017 52.793 52.037 -0.436 0.000 0.616 24 A CB -0.675 17.902 19.000 -0.705 0.000 0.823 24 A HN 0.256 nan 8.150 nan 0.000 0.442 25 F N -0.468 119.410 119.950 -0.120 0.000 2.811 25 F HA 0.012 4.540 4.527 0.002 0.000 0.301 25 F C 2.297 178.088 175.800 -0.016 0.000 1.151 25 F CA 0.109 58.074 58.000 -0.057 0.000 1.412 25 F CB 0.309 39.300 39.000 -0.013 0.000 1.113 25 F HN 0.208 nan 8.300 nan 0.000 0.579 26 Q N -0.255 119.519 119.800 -0.043 0.000 2.402 26 Q HA 0.018 4.359 4.340 0.002 0.000 0.206 26 Q C 1.617 177.616 176.000 -0.001 0.000 0.919 26 Q CA 0.904 56.666 55.803 -0.067 0.000 0.923 26 Q CB 0.406 28.948 28.738 -0.326 0.000 1.048 26 Q HN 0.461 nan 8.270 nan 0.000 0.515 27 S N -1.570 114.118 115.700 -0.020 0.000 3.248 27 S HA 0.133 4.605 4.470 0.002 0.000 0.173 27 S C 1.645 176.244 174.600 -0.002 0.000 0.749 27 S CA 0.069 58.262 58.200 -0.012 0.000 0.898 27 S CB -0.515 62.663 63.200 -0.037 0.000 1.027 27 S HN -0.019 nan 8.310 nan 0.000 0.781 28 V N 2.409 122.301 119.914 -0.037 0.000 2.273 28 V HA 0.215 4.336 4.120 0.002 0.000 0.242 28 V C 2.385 178.478 176.094 -0.001 0.000 1.035 28 V CA 1.785 64.069 62.300 -0.026 0.000 1.013 28 V CB -0.899 30.897 31.823 -0.045 0.000 0.652 28 V HN 0.740 nan 8.190 nan 0.000 0.452 29 A N 0.013 122.820 122.820 -0.022 0.000 2.150 29 A HA -0.022 4.299 4.320 0.002 0.000 0.220 29 A C 1.045 178.768 177.584 0.230 0.000 1.356 29 A CA 0.151 52.224 52.037 0.060 0.000 1.145 29 A CB -0.932 18.049 19.000 -0.033 0.000 0.826 29 A HN 0.649 nan 8.150 nan 0.000 0.524 30 Q N 0.703 120.599 119.800 0.160 0.000 2.244 30 Q HA 0.266 4.607 4.340 0.002 0.000 0.278 30 Q C -0.136 175.922 176.000 0.098 0.000 1.093 30 Q CA 0.159 56.070 55.803 0.181 0.000 0.916 30 Q CB 0.001 28.824 28.738 0.142 0.000 1.159 30 Q HN 0.780 nan 8.270 nan 0.000 0.384 31 C N 0.827 120.149 119.300 0.037 0.000 3.259 31 C HA 0.876 5.337 4.460 0.002 0.000 0.328 31 C C -0.071 174.827 174.990 -0.152 0.000 1.425 31 C CA -0.867 58.141 59.018 -0.017 0.000 1.465 31 C CB 1.747 29.527 27.740 0.065 0.000 1.890 31 C HN 0.708 nan 8.230 nan 0.000 0.450 32 T N 0.090 114.612 114.554 -0.054 0.000 2.916 32 T HA 0.837 5.188 4.350 0.002 0.000 0.292 32 T C -1.607 173.161 174.700 0.114 0.000 1.055 32 T CA -0.246 61.821 62.100 -0.055 0.000 1.009 32 T CB 1.275 70.133 68.868 -0.017 0.000 1.118 32 T HN 0.969 nan 8.240 nan 0.000 0.497 33 Y N 0.115 120.395 120.300 -0.034 0.000 2.562 33 Y HA 0.752 5.304 4.550 0.002 0.000 0.345 33 Y C -0.780 175.118 175.900 -0.004 0.000 1.045 33 Y CA -1.317 56.768 58.100 -0.026 0.000 1.028 33 Y CB 0.970 39.399 38.460 -0.051 0.000 1.297 33 Y HN 0.463 nan 8.280 nan 0.000 0.463 34 N N 1.592 120.383 118.700 0.152 0.000 2.384 34 N HA 0.565 5.306 4.740 0.002 0.000 0.301 34 N C -1.718 173.883 175.510 0.151 0.000 1.133 34 N CA -0.991 52.116 53.050 0.096 0.000 0.853 34 N CB 1.756 40.284 38.487 0.068 0.000 1.241 34 N HN 0.715 nan 8.380 nan 0.000 0.502 35 Q N -0.587 119.296 119.800 0.138 0.000 2.386 35 Q HA 0.534 4.875 4.340 0.002 0.000 0.274 35 Q C -1.718 174.388 176.000 0.175 0.000 1.011 35 Q CA -0.886 55.008 55.803 0.152 0.000 0.867 35 Q CB 1.443 30.271 28.738 0.150 0.000 1.409 35 Q HN 0.375 nan 8.270 nan 0.000 0.395 36 T N 1.395 116.065 114.554 0.193 0.000 2.863 36 T HA 0.645 4.996 4.350 0.002 0.000 0.285 36 T C -1.346 173.467 174.700 0.189 0.000 1.009 36 T CA -0.618 61.633 62.100 0.252 0.000 0.989 36 T CB 1.856 70.920 68.868 0.327 0.000 1.004 36 T HN 0.458 nan 8.240 nan 0.000 0.455 37 V N 2.678 122.702 119.914 0.182 0.000 2.925 37 V HA 0.434 4.555 4.120 0.002 0.000 0.311 37 V C -1.314 174.843 176.094 0.106 0.000 1.104 37 V CA -0.832 61.544 62.300 0.126 0.000 0.954 37 V CB 2.344 34.232 31.823 0.108 0.000 1.022 37 V HN 0.742 nan 8.190 nan 0.000 0.427 38 Q N 4.955 124.805 119.800 0.084 0.000 2.490 38 Q HA 0.360 4.701 4.340 0.002 0.000 0.226 38 Q C -0.414 175.597 176.000 0.019 0.000 1.132 38 Q CA -0.005 55.834 55.803 0.061 0.000 0.928 38 Q CB 1.012 29.814 28.738 0.107 0.000 1.299 38 Q HN 0.583 nan 8.270 nan 0.000 0.528 39 L N 2.292 123.513 121.223 -0.004 0.000 2.410 39 L HA 0.043 4.384 4.340 0.002 0.000 0.273 39 L C 0.279 177.124 176.870 -0.041 0.000 1.152 39 L CA -0.038 54.797 54.840 -0.009 0.000 0.855 39 L CB 0.720 42.772 42.059 -0.012 0.000 1.129 39 L HN 0.472 nan 8.230 nan 0.000 0.463 40 D N 4.772 125.162 120.400 -0.017 0.000 2.435 40 D HA 0.103 4.744 4.640 0.002 0.000 0.230 40 D C 0.869 177.173 176.300 0.007 0.000 1.215 40 D CA -0.228 53.760 54.000 -0.020 0.000 0.947 40 D CB 0.175 40.975 40.800 -0.001 0.000 1.048 40 D HN 0.440 nan 8.370 nan 0.000 0.512 41 I N 0.152 120.716 120.570 -0.010 0.000 3.855 41 I HA 0.170 4.342 4.170 0.002 0.000 0.327 41 I C 1.173 177.333 176.117 0.073 0.000 1.359 41 I CA -0.458 60.892 61.300 0.082 0.000 1.142 41 I CB 0.050 38.127 38.000 0.130 0.000 1.041 41 I HN -0.001 nan 8.210 nan 0.000 0.403 42 T N 1.538 116.098 114.554 0.009 0.000 2.607 42 T HA -0.257 4.094 4.350 0.002 0.000 0.267 42 T C 2.163 176.884 174.700 0.034 0.000 1.049 42 T CA 2.159 64.254 62.100 -0.008 0.000 1.162 42 T CB -0.452 68.408 68.868 -0.013 0.000 0.863 42 T HN 0.619 nan 8.240 nan 0.000 0.424 43 A N 1.132 123.995 122.820 0.071 0.000 1.883 43 A HA -0.069 4.252 4.320 0.002 0.000 0.217 43 A C 2.065 179.740 177.584 0.152 0.000 1.186 43 A CA 1.703 53.797 52.037 0.095 0.000 0.624 43 A CB -1.145 17.916 19.000 0.103 0.000 0.822 43 A HN 0.422 nan 8.150 nan 0.000 0.444 44 F N 0.298 120.297 119.950 0.080 0.000 2.065 44 F HA -0.194 4.334 4.527 0.002 0.000 0.298 44 F C 2.052 177.935 175.800 0.139 0.000 1.112 44 F CA 1.817 59.898 58.000 0.135 0.000 1.212 44 F CB -0.413 38.655 39.000 0.113 0.000 0.975 44 F HN 0.189 nan 8.300 nan 0.000 0.476 45 L N -0.201 121.107 121.223 0.142 0.000 2.042 45 L HA -0.273 4.068 4.340 0.002 0.000 0.210 45 L C 2.349 179.188 176.870 -0.051 0.000 1.076 45 L CA 1.837 56.689 54.840 0.020 0.000 0.749 45 L CB -0.458 41.547 42.059 -0.090 0.000 0.893 45 L HN 0.176 nan 8.230 nan 0.000 0.432 46 K N -1.099 119.278 120.400 -0.039 0.000 2.062 46 K HA -0.112 4.209 4.320 0.002 0.000 0.205 46 K C 1.908 178.463 176.600 -0.076 0.000 1.051 46 K CA 1.746 58.004 56.287 -0.049 0.000 0.941 46 K CB -0.266 32.214 32.500 -0.034 0.000 0.719 46 K HN 0.237 nan 8.250 nan 0.000 0.440 47 T N 0.802 115.306 114.554 -0.084 0.000 2.624 47 T HA -0.175 4.176 4.350 0.002 0.000 0.268 47 T C 1.896 176.488 174.700 -0.179 0.000 1.041 47 T CA 1.661 63.676 62.100 -0.143 0.000 1.159 47 T CB -0.354 68.443 68.868 -0.118 0.000 0.863 47 T HN -0.061 nan 8.240 nan 0.000 0.434 48 V N 1.188 120.996 119.914 -0.177 0.000 2.407 48 V HA -0.191 3.930 4.120 0.002 0.000 0.248 48 V C 2.430 178.492 176.094 -0.055 0.000 1.055 48 V CA 1.660 63.917 62.300 -0.073 0.000 1.049 48 V CB -0.489 31.279 31.823 -0.090 0.000 0.662 48 V HN 0.476 nan 8.190 nan 0.000 0.455 49 K N 0.066 120.432 120.400 -0.056 0.000 2.001 49 K HA -0.197 4.124 4.320 0.002 0.000 0.208 49 K C 2.290 178.840 176.600 -0.084 0.000 1.048 49 K CA 1.655 57.916 56.287 -0.042 0.000 0.932 49 K CB -0.250 32.232 32.500 -0.029 0.000 0.715 49 K HN 0.316 nan 8.250 nan 0.000 0.437 50 K N 1.142 121.477 120.400 -0.108 0.000 2.009 50 K HA -0.106 4.216 4.320 0.002 0.000 0.210 50 K C 0.630 177.124 176.600 -0.176 0.000 1.049 50 K CA 1.195 57.408 56.287 -0.122 0.000 0.929 50 K CB 0.015 32.444 32.500 -0.117 0.000 0.714 50 K HN 0.147 nan 8.250 nan 0.000 0.440 51 N N 1.041 119.578 118.700 -0.272 0.000 2.294 51 N HA -0.006 4.735 4.740 0.002 0.000 0.248 51 N C -0.440 174.825 175.510 -0.408 0.000 1.300 51 N CA 0.304 53.094 53.050 -0.434 0.000 0.925 51 N CB 0.437 38.490 38.487 -0.724 0.000 1.188 51 N HN 0.102 nan 8.380 nan 0.000 0.512 52 K N 0.797 120.935 120.400 -0.438 0.000 3.147 52 K HA 0.252 4.573 4.320 0.002 0.000 0.214 52 K C -0.808 175.830 176.600 0.062 0.000 1.221 52 K CA -0.355 55.856 56.287 -0.126 0.000 1.117 52 K CB 0.063 32.535 32.500 -0.047 0.000 1.278 52 K HN 0.347 nan 8.250 nan 0.000 0.479 53 H N 1.120 120.254 119.070 0.107 0.000 2.467 53 H HA 0.226 4.783 4.556 0.002 0.000 0.331 53 H C -0.215 175.227 175.328 0.190 0.000 1.120 53 H CA -0.944 55.214 56.048 0.184 0.000 1.270 53 H CB 1.099 31.011 29.762 0.251 0.000 1.466 53 H HN 0.019 nan 8.280 nan 0.000 0.504 54 K N 2.297 122.908 120.400 0.351 0.000 2.447 54 K HA -0.055 4.266 4.320 0.002 0.000 0.281 54 K C 0.963 177.773 176.600 0.350 0.000 1.031 54 K CA -0.010 56.466 56.287 0.314 0.000 1.019 54 K CB 0.344 33.008 32.500 0.274 0.000 0.918 54 K HN 0.447 nan 8.250 nan 0.000 0.476 55 F N 4.019 124.109 119.950 0.233 0.000 2.069 55 F HA -0.312 4.216 4.527 0.002 0.000 0.298 55 F C 1.803 177.816 175.800 0.355 0.000 1.113 55 F CA 1.638 59.803 58.000 0.275 0.000 1.214 55 F CB -0.204 38.956 39.000 0.268 0.000 0.978 55 F HN 0.713 nan 8.300 nan 0.000 0.474 56 Y N 2.174 122.677 120.300 0.339 0.000 2.089 56 Y HA -0.062 4.489 4.550 0.002 0.000 0.282 56 Y C -0.711 175.163 175.900 -0.043 0.000 1.139 56 Y CA 1.279 59.514 58.100 0.224 0.000 1.123 56 Y CB -2.115 36.511 38.460 0.277 0.000 0.980 56 Y HN 0.028 nan 8.280 nan 0.000 0.493 57 P HA -0.166 nan 4.420 nan 0.000 0.217 57 P C 1.363 178.584 177.300 -0.132 0.000 1.150 57 P CA 2.315 64.975 63.100 -0.732 0.000 0.832 57 P CB -0.306 30.527 31.700 -1.446 0.000 0.787 58 A N -0.537 122.275 122.820 -0.013 0.000 1.908 58 A HA -0.203 4.118 4.320 0.002 0.000 0.218 58 A C 2.164 179.604 177.584 -0.239 0.000 1.181 58 A CA 1.540 53.445 52.037 -0.219 0.000 0.627 58 A CB -1.788 17.067 19.000 -0.243 0.000 0.818 58 A HN 0.161 nan 8.150 nan 0.000 0.445 59 F N 0.168 119.939 119.950 -0.298 0.000 2.149 59 F HA -0.006 4.522 4.527 0.002 0.000 0.294 59 F C 1.969 177.542 175.800 -0.378 0.000 1.095 59 F CA 1.308 58.998 58.000 -0.516 0.000 1.276 59 F CB -0.251 38.329 39.000 -0.700 0.000 1.023 59 F HN 0.140 nan 8.300 nan 0.000 0.480 60 I N -0.030 120.399 120.570 -0.236 0.000 2.236 60 I HA -0.418 3.753 4.170 0.002 0.000 0.249 60 I C 2.629 178.589 176.117 -0.261 0.000 1.102 60 I CA 1.967 63.138 61.300 -0.215 0.000 1.365 60 I CB -0.754 37.142 38.000 -0.172 0.000 1.051 60 I HN 0.337 nan 8.210 nan 0.000 0.420 61 H N 1.142 120.006 119.070 -0.342 0.000 2.428 61 H HA -0.079 4.478 4.556 0.002 0.000 0.296 61 H C 2.293 177.367 175.328 -0.424 0.000 1.062 61 H CA 1.286 57.098 56.048 -0.393 0.000 1.350 61 H CB 0.285 29.974 29.762 -0.122 0.000 1.403 61 H HN 0.290 nan 8.280 nan 0.000 0.533 62 I N 0.925 121.148 120.570 -0.579 0.000 2.163 62 I HA -0.296 3.875 4.170 0.002 0.000 0.240 62 I C 2.666 178.394 176.117 -0.650 0.000 1.081 62 I CA 0.750 61.670 61.300 -0.632 0.000 1.353 62 I CB -0.634 36.916 38.000 -0.751 0.000 1.054 62 I HN 0.244 nan 8.210 nan 0.000 0.407 63 L N 1.090 121.808 121.223 -0.841 0.000 2.054 63 L HA -0.307 4.034 4.340 0.002 0.000 0.220 63 L C 2.861 179.297 176.870 -0.725 0.000 1.081 63 L CA 1.947 56.269 54.840 -0.862 0.000 0.780 63 L CB -0.986 40.564 42.059 -0.849 0.000 0.893 63 L HN 0.304 nan 8.230 nan 0.000 0.438 64 A N -0.452 122.073 122.820 -0.492 0.000 1.929 64 A HA -0.145 4.176 4.320 0.002 0.000 0.216 64 A C 2.378 179.517 177.584 -0.741 0.000 1.176 64 A CA 1.094 52.827 52.037 -0.506 0.000 0.628 64 A CB -0.397 18.447 19.000 -0.259 0.000 0.816 64 A HN 0.321 nan 8.150 nan 0.000 0.444 65 R N -0.488 119.667 120.500 -0.575 0.000 2.083 65 R HA -0.125 4.217 4.340 0.002 0.000 0.237 65 R C 2.071 178.161 176.300 -0.350 0.000 1.137 65 R CA 1.631 57.500 56.100 -0.384 0.000 0.951 65 R CB -0.706 29.470 30.300 -0.206 0.000 0.851 65 R HN 0.510 nan 8.270 nan 0.000 0.434 66 L N 0.266 121.254 121.223 -0.392 0.000 1.989 66 L HA -0.231 4.110 4.340 0.002 0.000 0.211 66 L C 2.546 179.201 176.870 -0.358 0.000 1.071 66 L CA 1.205 55.828 54.840 -0.362 0.000 0.749 66 L CB -0.392 41.382 42.059 -0.474 0.000 0.890 66 L HN 0.190 nan 8.230 nan 0.000 0.431 67 M N -0.906 118.340 119.600 -0.590 0.000 2.358 67 M HA -0.135 4.346 4.480 0.002 0.000 0.264 67 M C 1.320 177.476 176.300 -0.240 0.000 1.064 67 M CA 1.330 56.348 55.300 -0.469 0.000 1.093 67 M CB -1.166 30.921 32.600 -0.855 0.000 1.401 67 M HN 0.296 nan 8.290 nan 0.000 0.440 68 N N -0.167 118.300 118.700 -0.389 0.000 2.268 68 N HA 0.230 4.971 4.740 0.002 0.000 0.204 68 N C 0.819 176.195 175.510 -0.224 0.000 1.124 68 N CA 0.291 53.142 53.050 -0.332 0.000 0.838 68 N CB 0.694 38.832 38.487 -0.583 0.000 0.994 68 N HN 0.274 nan 8.380 nan 0.000 0.489 69 A N -0.196 122.463 122.820 -0.269 0.000 2.469 69 A HA 0.163 4.484 4.320 0.002 0.000 0.245 69 A C -0.228 176.949 177.584 -0.679 0.000 1.221 69 A CA 0.110 51.903 52.037 -0.407 0.000 0.946 69 A CB 0.293 19.034 19.000 -0.432 0.000 1.049 69 A HN 0.136 nan 8.150 nan 0.000 0.529 70 H N -0.515 118.586 119.070 0.052 0.000 3.018 70 H HA 0.240 4.797 4.556 0.002 0.000 0.334 70 H C -2.425 172.864 175.328 -0.064 0.000 0.983 70 H CA -1.717 54.347 56.048 0.027 0.000 1.363 70 H CB 1.667 31.492 29.762 0.107 0.000 1.668 70 H HN 0.032 nan 8.280 nan 0.000 0.513 71 P HA -0.151 nan 4.420 nan 0.000 0.220 71 P C 1.288 178.456 177.300 -0.220 0.000 1.148 71 P CA 1.022 64.058 63.100 -0.107 0.000 0.803 71 P CB 0.459 32.086 31.700 -0.122 0.000 0.782 72 E N 0.047 120.015 120.200 -0.388 0.000 2.265 72 E HA -0.166 4.185 4.350 0.002 0.000 0.196 72 E C 1.215 177.483 176.600 -0.554 0.000 0.996 72 E CA 0.986 57.055 56.400 -0.552 0.000 0.832 72 E CB -1.186 28.021 29.700 -0.823 0.000 0.756 72 E HN 0.338 nan 8.360 nan 0.000 0.491 73 F N 0.761 120.657 119.950 -0.091 0.000 2.797 73 F HA 0.262 4.790 4.527 0.002 0.000 0.302 73 F C 1.650 177.434 175.800 -0.027 0.000 1.130 73 F CA -0.063 57.891 58.000 -0.077 0.000 1.387 73 F CB 0.327 39.264 39.000 -0.104 0.000 1.107 73 F HN -0.182 nan 8.300 nan 0.000 0.577 74 R N -0.070 120.475 120.500 0.075 0.000 2.659 74 R HA 0.307 4.648 4.340 0.002 0.000 0.418 74 R C 0.021 176.315 176.300 -0.011 0.000 1.076 74 R CA -0.123 56.063 56.100 0.143 0.000 1.093 74 R CB 0.435 30.809 30.300 0.123 0.000 1.400 74 R HN 0.207 nan 8.270 nan 0.000 0.583 75 M N 0.433 119.984 119.600 -0.081 0.000 2.371 75 M HA 0.642 5.124 4.480 0.002 0.000 0.301 75 M C -0.010 176.292 176.300 0.003 0.000 1.173 75 M CA -0.515 54.665 55.300 -0.200 0.000 1.020 75 M CB 1.703 34.125 32.600 -0.296 0.000 1.490 75 M HN 0.094 nan 8.290 nan 0.000 0.485 76 A N 1.473 124.265 122.820 -0.046 0.000 2.597 76 A HA 0.687 5.008 4.320 0.002 0.000 0.292 76 A C -1.360 176.210 177.584 -0.023 0.000 1.057 76 A CA -0.862 51.208 52.037 0.055 0.000 0.674 76 A CB 1.618 20.571 19.000 -0.078 0.000 1.278 76 A HN 0.741 nan 8.150 nan 0.000 0.416 77 M N 1.804 121.376 119.600 -0.045 0.000 2.144 77 M HA 0.350 4.831 4.480 0.002 0.000 0.356 77 M C -0.233 176.001 176.300 -0.110 0.000 1.217 77 M CA 0.210 55.469 55.300 -0.068 0.000 1.087 77 M CB 0.732 33.309 32.600 -0.037 0.000 1.609 77 M HN 0.630 nan 8.290 nan 0.000 0.467 78 K N 3.316 123.606 120.400 -0.183 0.000 2.450 78 K HA 0.189 4.510 4.320 0.002 0.000 0.257 78 K C -0.857 175.695 176.600 -0.080 0.000 0.953 78 K CA -0.170 56.025 56.287 -0.153 0.000 0.844 78 K CB 0.917 33.196 32.500 -0.367 0.000 1.103 78 K HN 0.639 nan 8.250 nan 0.000 0.429 79 D N 2.855 123.243 120.400 -0.020 0.000 2.907 79 D HA -0.171 4.470 4.640 0.002 0.000 0.226 79 D C 0.630 176.933 176.300 0.006 0.000 1.141 79 D CA 1.580 55.585 54.000 0.009 0.000 0.779 79 D CB -1.171 39.647 40.800 0.031 0.000 1.095 79 D HN 1.084 nan 8.370 nan 0.000 0.430 80 G N -0.426 108.373 108.800 -0.001 0.000 2.179 80 G HA2 -0.324 3.637 3.960 0.002 0.000 0.260 80 G HA3 -0.324 3.637 3.960 0.002 0.000 0.260 80 G C 0.075 174.984 174.900 0.015 0.000 0.977 80 G CA 0.806 45.915 45.100 0.015 0.000 0.641 80 G HN 0.562 nan 8.290 nan 0.000 0.533 81 E N -0.512 119.679 120.200 -0.015 0.000 2.235 81 E HA 0.695 5.047 4.350 0.002 0.000 0.265 81 E C -0.520 176.028 176.600 -0.086 0.000 0.940 81 E CA -1.298 55.081 56.400 -0.035 0.000 0.819 81 E CB 2.078 31.754 29.700 -0.041 0.000 1.206 81 E HN 0.188 nan 8.360 nan 0.000 0.409 82 L N 1.710 122.863 121.223 -0.118 0.000 2.331 82 L HA 0.359 4.701 4.340 0.002 0.000 0.278 82 L C -1.044 175.645 176.870 -0.302 0.000 1.106 82 L CA -0.233 54.482 54.840 -0.208 0.000 0.824 82 L CB 1.191 43.027 42.059 -0.372 0.000 1.142 82 L HN 0.376 nan 8.230 nan 0.000 0.443 83 V N 6.370 126.053 119.914 -0.384 0.000 2.888 83 V HA 0.445 4.566 4.120 0.002 0.000 0.309 83 V C -0.459 175.291 176.094 -0.573 0.000 1.114 83 V CA -0.560 61.454 62.300 -0.476 0.000 0.940 83 V CB 2.412 33.826 31.823 -0.682 0.000 1.021 83 V HN 0.616 nan 8.190 nan 0.000 0.426 84 I N 4.516 124.824 120.570 -0.437 0.000 2.297 84 I HA 0.270 4.441 4.170 0.002 0.000 0.291 84 I C -0.357 175.614 176.117 -0.243 0.000 1.033 84 I CA -0.191 60.897 61.300 -0.354 0.000 1.253 84 I CB 0.744 38.598 38.000 -0.242 0.000 1.396 84 I HN 0.603 nan 8.210 nan 0.000 0.476 85 W N 5.607 126.887 121.300 -0.034 0.000 2.170 85 W HA 0.043 4.703 4.660 0.001 0.000 0.342 85 W C 1.360 177.875 176.519 -0.007 0.000 1.294 85 W CA -0.613 56.734 57.345 0.005 0.000 1.246 85 W CB 0.304 29.740 29.460 -0.039 0.000 1.156 85 W HN 0.503 nan 8.180 nan 0.000 0.572 86 D N 0.568 121.148 120.400 0.300 0.000 2.149 86 D HA -0.118 4.523 4.640 0.002 0.000 0.198 86 D C 0.782 177.134 176.300 0.088 0.000 0.990 86 D CA 1.683 55.770 54.000 0.145 0.000 0.839 86 D CB 0.037 40.911 40.800 0.123 0.000 0.948 86 D HN 0.287 nan 8.370 nan 0.000 0.460 87 S N -0.868 114.871 115.700 0.064 0.000 2.570 87 S HA 0.535 5.006 4.470 0.002 0.000 0.270 87 S C -0.807 173.667 174.600 -0.211 0.000 1.149 87 S CA -0.988 57.164 58.200 -0.079 0.000 0.837 87 S CB 2.257 65.401 63.200 -0.094 0.000 1.124 87 S HN -0.036 nan 8.310 nan 0.000 0.465 88 V N -0.245 119.503 119.914 -0.277 0.000 2.769 88 V HA 0.703 4.824 4.120 0.002 0.000 0.312 88 V C -1.058 174.880 176.094 -0.260 0.000 1.061 88 V CA -0.728 61.421 62.300 -0.251 0.000 0.931 88 V CB 1.589 33.434 31.823 0.037 0.000 1.010 88 V HN 1.035 nan 8.190 nan 0.000 0.433 89 H N 3.785 122.860 119.070 0.008 0.000 2.476 89 H HA 0.474 5.031 4.556 0.002 0.000 0.328 89 H C -2.618 172.670 175.328 -0.068 0.000 1.073 89 H CA -1.940 54.156 56.048 0.081 0.000 1.229 89 H CB 2.341 32.125 29.762 0.036 0.000 1.432 89 H HN 0.551 nan 8.280 nan 0.000 0.477 90 P HA -0.054 nan 4.420 nan 0.000 0.264 90 P C -0.051 177.215 177.300 -0.057 0.000 1.193 90 P CA 0.022 62.899 63.100 -0.371 0.000 0.763 90 P CB 0.657 32.429 31.700 0.119 0.000 0.810 91 C N 7.086 126.212 119.300 -0.290 0.000 2.291 91 C HA 0.610 5.071 4.460 0.002 0.000 0.322 91 C C -0.528 174.453 174.990 -0.015 0.000 1.205 91 C CA -0.575 58.364 59.018 -0.133 0.000 1.495 91 C CB -1.631 25.988 27.740 -0.202 0.000 2.127 91 C HN 0.589 nan 8.230 nan 0.000 0.452 92 Y N 2.876 123.300 120.300 0.206 0.000 2.587 92 Y HA 0.810 5.361 4.550 0.002 0.000 0.337 92 Y C 0.351 176.466 175.900 0.358 0.000 1.065 92 Y CA -1.027 57.246 58.100 0.287 0.000 1.126 92 Y CB 0.247 38.839 38.460 0.219 0.000 1.279 92 Y HN 0.579 nan 8.280 nan 0.000 0.489 93 T N -0.638 114.298 114.554 0.636 0.000 2.922 93 T HA 0.681 5.032 4.350 0.002 0.000 0.285 93 T C -0.808 174.226 174.700 0.557 0.000 1.005 93 T CA -0.696 61.712 62.100 0.513 0.000 1.061 93 T CB 1.381 70.497 68.868 0.414 0.000 1.007 93 T HN 0.631 nan 8.240 nan 0.000 0.502 94 V N 2.964 123.118 119.914 0.399 0.000 2.525 94 V HA 0.500 4.621 4.120 0.002 0.000 0.299 94 V C -1.021 175.122 176.094 0.081 0.000 1.034 94 V CA -0.978 61.488 62.300 0.277 0.000 0.863 94 V CB 1.441 33.391 31.823 0.213 0.000 0.999 94 V HN 0.927 nan 8.190 nan 0.000 0.423 95 F N 4.909 124.834 119.950 -0.042 0.000 2.404 95 F HA 0.568 5.096 4.527 0.002 0.000 0.339 95 F C 0.283 175.991 175.800 -0.152 0.000 1.105 95 F CA -0.449 57.522 58.000 -0.048 0.000 1.087 95 F CB 0.928 40.010 39.000 0.137 0.000 1.143 95 F HN 0.532 nan 8.300 nan 0.000 0.491 96 H N 6.973 125.607 119.070 -0.726 0.000 2.746 96 H HA 0.162 4.719 4.556 0.002 0.000 0.269 96 H C 0.953 175.796 175.328 -0.808 0.000 1.248 96 H CA -0.253 55.453 56.048 -0.571 0.000 1.258 96 H CB 0.443 30.053 29.762 -0.254 0.000 1.441 96 H HN 0.689 nan 8.280 nan 0.000 0.508 97 E N 1.888 121.806 120.200 -0.471 0.000 2.114 97 E HA -0.246 4.105 4.350 0.002 0.000 0.199 97 E C 1.167 177.724 176.600 -0.073 0.000 1.008 97 E CA 0.916 57.206 56.400 -0.183 0.000 0.810 97 E CB 0.185 29.922 29.700 0.062 0.000 0.739 97 E HN 0.521 nan 8.360 nan 0.000 0.456 98 Q N 0.184 119.952 119.800 -0.054 0.000 2.045 98 Q HA -0.134 4.207 4.340 0.002 0.000 0.206 98 Q C 2.410 178.403 176.000 -0.012 0.000 0.991 98 Q CA 2.501 58.293 55.803 -0.019 0.000 0.851 98 Q CB -0.772 27.952 28.738 -0.024 0.000 0.911 98 Q HN 0.604 nan 8.270 nan 0.000 0.418 99 T N -3.127 111.411 114.554 -0.027 0.000 3.037 99 T HA 0.154 4.505 4.350 0.002 0.000 0.251 99 T C 0.118 174.839 174.700 0.037 0.000 1.079 99 T CA 0.354 62.455 62.100 0.002 0.000 1.067 99 T CB 0.266 69.132 68.868 -0.003 0.000 0.948 99 T HN 0.349 nan 8.240 nan 0.000 0.496 100 E N 1.562 121.765 120.200 0.004 0.000 2.442 100 E HA -0.154 4.198 4.350 0.002 0.000 0.256 100 E C -0.032 176.738 176.600 0.283 0.000 1.095 100 E CA 0.569 57.073 56.400 0.173 0.000 0.747 100 E CB -2.056 27.782 29.700 0.230 0.000 1.310 100 E HN 0.856 nan 8.360 nan 0.000 0.396 101 T N -2.215 112.437 114.554 0.162 0.000 2.858 101 T HA 0.835 5.186 4.350 0.002 0.000 0.285 101 T C -0.333 174.594 174.700 0.378 0.000 1.052 101 T CA -0.716 61.564 62.100 0.299 0.000 1.009 101 T CB 1.917 70.883 68.868 0.163 0.000 1.241 101 T HN 0.343 nan 8.240 nan 0.000 0.542 102 F N -1.237 118.852 119.950 0.230 0.000 2.664 102 F HA 0.887 5.415 4.527 0.002 0.000 0.317 102 F C -0.994 174.922 175.800 0.194 0.000 1.108 102 F CA -0.935 57.162 58.000 0.161 0.000 0.957 102 F CB 1.525 40.711 39.000 0.310 0.000 1.365 102 F HN 0.704 nan 8.300 nan 0.000 0.475 103 S N 0.084 115.827 115.700 0.073 0.000 2.661 103 S HA 0.743 5.215 4.470 0.002 0.000 0.285 103 S C -1.428 173.226 174.600 0.090 0.000 1.138 103 S CA -0.887 57.295 58.200 -0.030 0.000 0.855 103 S CB 1.908 65.169 63.200 0.101 0.000 1.136 103 S HN 0.702 nan 8.310 nan 0.000 0.484 104 S N 0.932 116.472 115.700 -0.266 0.000 2.502 104 S HA 0.754 5.226 4.470 0.002 0.000 0.304 104 S C -1.299 173.062 174.600 -0.398 0.000 1.097 104 S CA -0.463 57.543 58.200 -0.324 0.000 1.045 104 S CB 0.874 63.614 63.200 -0.765 0.000 1.019 104 S HN 0.467 nan 8.310 nan 0.000 0.481 105 L N 3.695 124.686 121.223 -0.387 0.000 2.388 105 L HA 0.758 5.099 4.340 0.002 0.000 0.264 105 L C -1.212 175.335 176.870 -0.538 0.000 0.998 105 L CA -0.380 54.166 54.840 -0.489 0.000 0.817 105 L CB 1.510 43.183 42.059 -0.642 0.000 1.338 105 L HN 0.782 nan 8.230 nan 0.000 0.414 106 W N 1.228 122.313 121.300 -0.359 0.000 2.902 106 W HA 0.856 5.517 4.660 0.002 0.000 0.346 106 W C -1.485 175.036 176.519 0.003 0.000 1.139 106 W CA -1.032 56.191 57.345 -0.203 0.000 1.139 106 W CB 1.518 30.909 29.460 -0.115 0.000 1.439 106 W HN 0.393 nan 8.180 nan 0.000 0.558 107 S N 0.919 116.983 115.700 0.607 0.000 2.619 107 S HA 0.124 4.595 4.470 0.002 0.000 0.280 107 S C -0.799 174.265 174.600 0.773 0.000 1.150 107 S CA -0.706 57.783 58.200 0.482 0.000 0.978 107 S CB 1.908 65.434 63.200 0.544 0.000 1.041 107 S HN 0.494 nan 8.310 nan 0.000 0.485 108 E N 2.243 122.809 120.200 0.609 0.000 2.966 108 E HA -0.145 4.206 4.350 0.002 0.000 0.254 108 E C -0.694 176.462 176.600 0.927 0.000 0.923 108 E CA 0.320 57.086 56.400 0.611 0.000 0.960 108 E CB 0.203 30.182 29.700 0.465 0.000 0.901 108 E HN 0.510 nan 8.360 nan 0.000 0.525 109 Y N 5.586 126.393 120.300 0.845 0.000 2.597 109 Y HA 0.032 4.583 4.550 0.002 0.000 0.336 109 Y C -0.485 175.617 175.900 0.336 0.000 1.216 109 Y CA 0.278 58.625 58.100 0.411 0.000 1.463 109 Y CB 0.432 38.942 38.460 0.083 0.000 1.303 109 Y HN 0.506 nan 8.280 nan 0.000 0.576 110 H N 4.970 123.522 119.070 -0.864 0.000 2.894 110 H HA 0.101 4.658 4.556 0.002 0.000 0.367 110 H C 0.211 175.082 175.328 -0.761 0.000 1.144 110 H CA -0.762 54.852 56.048 -0.723 0.000 1.180 110 H CB 1.919 31.633 29.762 -0.079 0.000 1.758 110 H HN 0.656 nan 8.280 nan 0.000 0.541 111 D N 1.013 121.195 120.400 -0.363 0.000 2.133 111 D HA -0.161 4.480 4.640 0.002 0.000 0.195 111 D C 0.585 177.034 176.300 0.247 0.000 0.997 111 D CA 1.584 55.591 54.000 0.012 0.000 0.840 111 D CB -0.032 40.818 40.800 0.083 0.000 0.947 111 D HN 0.614 nan 8.370 nan 0.000 0.452 112 D N -0.901 119.622 120.400 0.206 0.000 2.295 112 D HA -0.009 4.632 4.640 0.002 0.000 0.248 112 D C 0.951 177.324 176.300 0.121 0.000 1.154 112 D CA -0.528 53.582 54.000 0.184 0.000 0.857 112 D CB 0.486 41.352 40.800 0.111 0.000 1.117 112 D HN -0.170 nan 8.370 nan 0.000 0.468 113 F N 4.541 124.425 119.950 -0.111 0.000 2.095 113 F HA -0.091 4.437 4.527 0.002 0.000 0.298 113 F C 1.830 177.532 175.800 -0.162 0.000 1.104 113 F CA 1.436 59.173 58.000 -0.438 0.000 1.232 113 F CB -0.132 38.747 39.000 -0.203 0.000 0.987 113 F HN 0.401 nan 8.300 nan 0.000 0.475 114 R N 0.219 120.548 120.500 -0.285 0.000 2.081 114 R HA -0.209 4.132 4.340 0.002 0.000 0.235 114 R C 2.384 178.514 176.300 -0.283 0.000 1.131 114 R CA 2.083 57.957 56.100 -0.377 0.000 0.960 114 R CB -0.533 29.673 30.300 -0.157 0.000 0.856 114 R HN 0.597 nan 8.270 nan 0.000 0.436 115 Q N -0.518 119.187 119.800 -0.159 0.000 2.020 115 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 115 Q C 1.878 177.779 176.000 -0.165 0.000 0.982 115 Q CA 1.569 57.277 55.803 -0.158 0.000 0.838 115 Q CB -0.720 27.899 28.738 -0.198 0.000 0.899 115 Q HN 0.245 nan 8.270 nan 0.000 0.423 116 F N 1.981 121.807 119.950 -0.206 0.000 2.087 116 F HA -0.254 4.274 4.527 0.002 0.000 0.299 116 F C 1.989 177.720 175.800 -0.114 0.000 1.100 116 F CA 1.398 59.347 58.000 -0.086 0.000 1.226 116 F CB -0.362 38.657 39.000 0.032 0.000 0.983 116 F HN 0.135 nan 8.300 nan 0.000 0.479 117 L N -0.413 120.500 121.223 -0.516 0.000 2.042 117 L HA -0.305 4.037 4.340 0.002 0.000 0.210 117 L C 2.639 179.341 176.870 -0.280 0.000 1.076 117 L CA 2.253 56.755 54.840 -0.564 0.000 0.749 117 L CB -0.917 40.618 42.059 -0.873 0.000 0.893 117 L HN 0.336 nan 8.230 nan 0.000 0.432 118 H N -0.263 118.607 119.070 -0.334 0.000 2.387 118 H HA -0.161 4.397 4.556 0.002 0.000 0.299 118 H C 2.375 177.576 175.328 -0.212 0.000 1.090 118 H CA 1.695 57.608 56.048 -0.224 0.000 1.332 118 H CB 0.241 29.889 29.762 -0.192 0.000 1.386 118 H HN 0.378 nan 8.280 nan 0.000 0.516 119 I N 0.131 120.533 120.570 -0.281 0.000 2.226 119 I HA -0.314 3.857 4.170 0.002 0.000 0.245 119 I C 2.435 178.383 176.117 -0.282 0.000 1.100 119 I CA 1.266 62.398 61.300 -0.280 0.000 1.374 119 I CB -0.424 37.483 38.000 -0.156 0.000 1.057 119 I HN 0.304 nan 8.210 nan 0.000 0.413 120 Y N 1.177 121.162 120.300 -0.525 0.000 2.200 120 Y HA -0.238 4.313 4.550 0.002 0.000 0.290 120 Y C 2.709 178.467 175.900 -0.237 0.000 1.137 120 Y CA 1.843 59.677 58.100 -0.442 0.000 1.163 120 Y CB -0.252 37.756 38.460 -0.754 0.000 0.988 120 Y HN -0.010 nan 8.280 nan 0.000 0.518 121 S N 0.191 115.784 115.700 -0.179 0.000 2.368 121 S HA -0.221 4.251 4.470 0.002 0.000 0.224 121 S C 1.838 176.298 174.600 -0.234 0.000 1.029 121 S CA 1.465 59.569 58.200 -0.160 0.000 0.988 121 S CB -0.295 62.892 63.200 -0.022 0.000 0.838 121 S HN 0.580 nan 8.310 nan 0.000 0.462 122 Q N 0.683 120.299 119.800 -0.307 0.000 2.096 122 Q HA -0.149 4.193 4.340 0.002 0.000 0.204 122 Q C 1.671 177.538 176.000 -0.222 0.000 0.982 122 Q CA 1.434 57.062 55.803 -0.292 0.000 0.850 122 Q CB -0.099 28.421 28.738 -0.363 0.000 0.901 122 Q HN 0.401 nan 8.270 nan 0.000 0.422 123 D N -0.581 119.696 120.400 -0.206 0.000 2.097 123 D HA -0.124 4.518 4.640 0.002 0.000 0.195 123 D C 1.902 178.172 176.300 -0.051 0.000 0.989 123 D CA 0.958 54.903 54.000 -0.092 0.000 0.827 123 D CB -0.031 40.691 40.800 -0.131 0.000 0.966 123 D HN 0.055 nan 8.370 nan 0.000 0.456 124 V N 1.392 121.177 119.914 -0.215 0.000 2.343 124 V HA -0.227 3.894 4.120 0.002 0.000 0.247 124 V C 2.495 178.543 176.094 -0.078 0.000 1.051 124 V CA 1.749 63.953 62.300 -0.160 0.000 1.036 124 V CB -0.656 30.967 31.823 -0.332 0.000 0.654 124 V HN 0.166 nan 8.190 nan 0.000 0.451 125 A N -1.297 121.449 122.820 -0.122 0.000 1.865 125 A HA -0.298 4.023 4.320 0.002 0.000 0.217 125 A C 2.394 179.884 177.584 -0.158 0.000 1.191 125 A CA 2.256 54.226 52.037 -0.112 0.000 0.623 125 A CB -1.345 17.584 19.000 -0.118 0.000 0.826 125 A HN 0.559 nan 8.150 nan 0.000 0.444 126 C N -2.519 116.625 119.300 -0.259 0.000 2.413 126 C HA -0.087 4.374 4.460 0.002 0.000 0.277 126 C C 2.090 176.768 174.990 -0.521 0.000 1.265 126 C CA 1.289 60.000 59.018 -0.511 0.000 1.752 126 C CB -1.168 26.074 27.740 -0.830 0.000 1.998 126 C HN 0.693 nan 8.230 nan 0.000 0.489 127 Y N -1.740 118.500 120.300 -0.099 0.000 2.499 127 Y HA 0.277 4.828 4.550 0.002 0.000 0.253 127 Y C 2.158 178.050 175.900 -0.015 0.000 1.105 127 Y CA 0.517 58.572 58.100 -0.075 0.000 1.240 127 Y CB -0.704 37.689 38.460 -0.113 0.000 1.289 127 Y HN 0.155 nan 8.280 nan 0.000 0.534 128 G N 0.117 109.002 108.800 0.141 0.000 2.740 128 G HA2 -0.143 3.818 3.960 0.002 0.000 0.208 128 G HA3 -0.143 3.818 3.960 0.002 0.000 0.208 128 G C 1.206 176.245 174.900 0.230 0.000 1.148 128 G CA 0.842 46.060 45.100 0.196 0.000 0.795 128 G HN 0.193 nan 8.290 nan 0.000 0.526 129 E N -0.484 119.766 120.200 0.084 0.000 2.541 129 E HA 0.081 4.432 4.350 0.002 0.000 0.219 129 E C 0.403 176.899 176.600 -0.173 0.000 0.922 129 E CA -0.423 55.947 56.400 -0.050 0.000 1.095 129 E CB 0.072 29.748 29.700 -0.040 0.000 1.112 129 E HN 0.207 nan 8.360 nan 0.000 0.516 130 N N 1.196 119.848 118.700 -0.080 0.000 2.442 130 N HA 0.037 4.778 4.740 0.002 0.000 0.265 130 N C 0.551 175.945 175.510 -0.192 0.000 1.138 130 N CA 0.119 53.117 53.050 -0.085 0.000 0.956 130 N CB 0.696 39.215 38.487 0.052 0.000 1.067 130 N HN 0.105 nan 8.380 nan 0.000 0.474 131 L N 1.621 122.721 121.223 -0.205 0.000 2.610 131 L HA 0.198 4.539 4.340 0.002 0.000 0.232 131 L C 1.080 177.938 176.870 -0.020 0.000 1.149 131 L CA -0.229 54.515 54.840 -0.160 0.000 0.872 131 L CB -0.664 41.316 42.059 -0.133 0.000 0.992 131 L HN 0.441 nan 8.230 nan 0.000 0.447 132 A N -0.595 122.234 122.820 0.014 0.000 2.498 132 A HA -0.063 4.258 4.320 0.002 0.000 0.239 132 A C 0.961 178.615 177.584 0.116 0.000 1.068 132 A CA -0.176 51.903 52.037 0.070 0.000 0.766 132 A CB 0.087 19.127 19.000 0.066 0.000 1.003 132 A HN 0.257 nan 8.150 nan 0.000 0.497 133 Y N 2.277 122.553 120.300 -0.040 0.000 2.030 133 Y HA -0.240 4.311 4.550 0.002 0.000 0.272 133 Y C 0.574 176.349 175.900 -0.208 0.000 1.185 133 Y CA 2.047 60.066 58.100 -0.134 0.000 1.120 133 Y CB -0.448 38.018 38.460 0.010 0.000 0.955 133 Y HN 0.551 nan 8.280 nan 0.000 0.495 134 F N 2.032 121.932 119.950 -0.084 0.000 2.550 134 F HA 0.290 4.818 4.527 0.002 0.000 0.312 134 F C -1.354 174.373 175.800 -0.120 0.000 1.256 134 F CA -2.237 55.665 58.000 -0.163 0.000 1.182 134 F CB 0.188 39.081 39.000 -0.180 0.000 1.383 134 F HN -0.031 nan 8.300 nan 0.000 0.541 135 P HA -0.317 nan 4.420 nan 0.000 0.226 135 P C 1.190 178.333 177.300 -0.262 0.000 1.154 135 P CA 1.731 64.774 63.100 -0.094 0.000 0.918 135 P CB 0.343 31.962 31.700 -0.134 0.000 0.790 136 K N -0.651 119.512 120.400 -0.396 0.000 2.440 136 K HA 0.256 4.577 4.320 0.002 0.000 0.206 136 K C 0.858 177.392 176.600 -0.110 0.000 1.025 136 K CA 0.418 56.337 56.287 -0.614 0.000 1.135 136 K CB 0.313 32.159 32.500 -1.089 0.000 0.856 136 K HN 0.233 nan 8.250 nan 0.000 0.502 137 G N 1.792 110.586 108.800 -0.010 0.000 2.915 137 G HA2 -0.307 3.654 3.960 0.002 0.000 0.337 137 G HA3 -0.307 3.654 3.960 0.002 0.000 0.337 137 G C -0.270 174.726 174.900 0.161 0.000 1.477 137 G CA -0.219 44.848 45.100 -0.055 0.000 0.916 137 G HN 0.265 nan 8.290 nan 0.000 0.550 138 F N -0.666 119.236 119.950 -0.080 0.000 2.403 138 F HA 0.864 5.392 4.527 0.002 0.000 0.326 138 F C 0.573 176.207 175.800 -0.277 0.000 1.081 138 F CA -1.715 56.135 58.000 -0.250 0.000 1.041 138 F CB 0.706 39.360 39.000 -0.578 0.000 1.234 138 F HN 0.785 nan 8.300 nan 0.000 0.503 139 I N -1.400 119.070 120.570 -0.167 0.000 3.206 139 I HA 0.489 4.660 4.170 0.002 0.000 0.313 139 I C 0.730 176.696 176.117 -0.251 0.000 1.103 139 I CA -1.039 60.091 61.300 -0.283 0.000 0.985 139 I CB 2.130 39.720 38.000 -0.683 0.000 1.240 139 I HN 0.794 nan 8.210 nan 0.000 0.464 140 E N 1.357 121.363 120.200 -0.323 0.000 2.427 140 E HA -0.092 4.259 4.350 0.002 0.000 0.196 140 E C -0.160 176.077 176.600 -0.604 0.000 1.028 140 E CA 0.576 56.770 56.400 -0.343 0.000 0.864 140 E CB -0.352 29.154 29.700 -0.324 0.000 0.813 140 E HN 0.772 nan 8.360 nan 0.000 0.514 141 N N 1.221 119.463 118.700 -0.764 0.000 2.642 141 N HA 0.197 4.939 4.740 0.002 0.000 0.308 141 N C -0.912 174.345 175.510 -0.421 0.000 1.914 141 N CA -0.340 52.184 53.050 -0.878 0.000 0.893 141 N CB 0.049 37.685 38.487 -1.418 0.000 1.322 141 N HN 0.029 nan 8.380 nan 0.000 0.490 142 M N 0.534 119.930 119.600 -0.341 0.000 2.537 142 M HA 0.587 5.068 4.480 0.002 0.000 0.324 142 M C -0.561 175.569 176.300 -0.283 0.000 1.187 142 M CA -1.123 53.955 55.300 -0.370 0.000 0.993 142 M CB 1.485 33.733 32.600 -0.587 0.000 1.666 142 M HN 0.203 nan 8.290 nan 0.000 0.461 143 F N -0.602 119.170 119.950 -0.297 0.000 2.579 143 F HA 0.900 5.428 4.527 0.002 0.000 0.324 143 F C -1.726 173.928 175.800 -0.244 0.000 1.058 143 F CA -1.402 56.507 58.000 -0.151 0.000 0.944 143 F CB 0.959 39.963 39.000 0.007 0.000 1.245 143 F HN 0.315 nan 8.300 nan 0.000 0.477 144 F N 1.134 121.156 119.950 0.120 0.000 2.492 144 F HA 0.725 5.254 4.527 0.002 0.000 0.327 144 F C -0.564 175.380 175.800 0.241 0.000 1.079 144 F CA -1.223 56.842 58.000 0.108 0.000 0.967 144 F CB 2.172 41.323 39.000 0.251 0.000 1.169 144 F HN 0.354 nan 8.300 nan 0.000 0.472 145 V N 1.824 121.981 119.914 0.406 0.000 2.524 145 V HA 0.323 4.444 4.120 0.002 0.000 0.297 145 V C -0.565 175.809 176.094 0.467 0.000 1.035 145 V CA -0.698 61.880 62.300 0.463 0.000 0.867 145 V CB 1.613 33.680 31.823 0.407 0.000 1.004 145 V HN 0.770 nan 8.190 nan 0.000 0.426 146 S N 3.379 119.309 115.700 0.383 0.000 2.480 146 S HA 0.729 5.200 4.470 0.002 0.000 0.286 146 S C 0.331 175.066 174.600 0.225 0.000 1.180 146 S CA -0.278 58.081 58.200 0.264 0.000 1.075 146 S CB 1.318 64.576 63.200 0.096 0.000 0.996 146 S HN 1.021 nan 8.310 nan 0.000 0.487 147 A N 3.732 126.650 122.820 0.162 0.000 2.328 147 A HA 0.441 4.762 4.320 0.002 0.000 0.284 147 A C 0.233 177.709 177.584 -0.179 0.000 1.160 147 A CA -0.541 51.453 52.037 -0.072 0.000 0.818 147 A CB -0.016 18.744 19.000 -0.401 0.000 1.087 147 A HN 0.902 nan 8.150 nan 0.000 0.504 148 N N 4.080 122.668 118.700 -0.187 0.000 2.791 148 N HA 0.251 4.992 4.740 0.002 0.000 0.265 148 N C -2.249 173.089 175.510 -0.286 0.000 1.580 148 N CA -1.551 51.431 53.050 -0.115 0.000 0.809 148 N CB 1.489 40.019 38.487 0.071 0.000 1.178 148 N HN 0.389 nan 8.380 nan 0.000 0.499 149 P HA 0.033 nan 4.420 nan 0.000 0.245 149 P C 0.770 177.659 177.300 -0.684 0.000 1.206 149 P CA 0.230 62.870 63.100 -0.765 0.000 0.781 149 P CB 0.005 31.137 31.700 -0.946 0.000 0.994 150 W N 0.417 121.645 121.300 -0.120 0.000 2.699 150 W HA 0.136 4.797 4.660 0.002 0.000 0.249 150 W C 0.118 176.611 176.519 -0.043 0.000 1.280 150 W CA 0.274 57.564 57.345 -0.091 0.000 1.345 150 W CB -0.135 29.268 29.460 -0.094 0.000 1.128 150 W HN -0.240 nan 8.180 nan 0.000 0.642 151 V N 0.572 120.575 119.914 0.149 0.000 2.569 151 V HA 0.149 4.270 4.120 0.002 0.000 0.301 151 V C 0.039 176.187 176.094 0.091 0.000 1.044 151 V CA -0.715 61.702 62.300 0.195 0.000 0.874 151 V CB 1.769 33.807 31.823 0.358 0.000 1.002 151 V HN -0.252 nan 8.190 nan 0.000 0.424 152 S N 5.799 121.499 115.700 0.000 0.000 3.483 152 S HA 0.412 4.883 4.470 0.002 0.000 0.274 152 S C -0.211 174.322 174.600 -0.113 0.000 1.289 152 S CA -0.371 57.757 58.200 -0.121 0.000 0.938 152 S CB -0.729 62.336 63.200 -0.225 0.000 1.453 152 S HN 0.555 nan 8.310 nan 0.000 0.494 153 F N 0.063 120.052 119.950 0.066 0.000 2.375 153 F HA 0.538 5.066 4.527 0.002 0.000 0.333 153 F C 1.240 177.096 175.800 0.094 0.000 1.104 153 F CA -0.837 57.213 58.000 0.084 0.000 1.149 153 F CB 0.320 39.410 39.000 0.151 0.000 1.190 153 F HN 0.074 nan 8.300 nan 0.000 0.533 154 T N 0.376 115.122 114.554 0.320 0.000 3.037 154 T HA 0.165 4.516 4.350 0.002 0.000 0.251 154 T C -0.058 174.835 174.700 0.322 0.000 1.079 154 T CA 0.792 63.028 62.100 0.226 0.000 1.067 154 T CB -0.233 68.712 68.868 0.128 0.000 0.948 154 T HN 0.710 nan 8.240 nan 0.000 0.496 155 S N -0.040 115.923 115.700 0.439 0.000 2.542 155 S HA 0.625 5.096 4.470 0.002 0.000 0.276 155 S C -2.307 172.364 174.600 0.118 0.000 1.148 155 S CA -0.712 57.670 58.200 0.303 0.000 0.886 155 S CB 1.119 64.401 63.200 0.138 0.000 1.109 155 S HN 0.175 nan 8.310 nan 0.000 0.458 156 F N 4.115 123.975 119.950 -0.150 0.000 2.607 156 F HA 0.574 5.102 4.527 0.002 0.000 0.322 156 F C -1.566 174.126 175.800 -0.180 0.000 1.176 156 F CA -0.407 57.348 58.000 -0.409 0.000 0.977 156 F CB 1.495 39.892 39.000 -1.005 0.000 1.242 156 F HN 0.647 nan 8.300 nan 0.000 0.465 157 D N 7.550 127.467 120.400 -0.805 0.000 2.890 157 D HA 0.201 4.842 4.640 0.002 0.000 0.233 157 D C -1.890 174.148 176.300 -0.437 0.000 1.306 157 D CA -0.276 53.513 54.000 -0.350 0.000 0.929 157 D CB 2.114 42.796 40.800 -0.197 0.000 1.512 157 D HN 0.638 nan 8.370 nan 0.000 0.568 158 L N 4.307 125.426 121.223 -0.173 0.000 2.265 158 L HA 0.355 4.697 4.340 0.002 0.000 0.288 158 L C -0.008 176.823 176.870 -0.065 0.000 1.058 158 L CA -0.422 54.364 54.840 -0.090 0.000 0.809 158 L CB 0.964 43.071 42.059 0.080 0.000 1.179 158 L HN 0.480 nan 8.230 nan 0.000 0.429 159 N N 4.492 123.139 118.700 -0.088 0.000 2.621 159 N HA 0.173 4.914 4.740 0.002 0.000 0.237 159 N C -1.059 174.405 175.510 -0.077 0.000 0.997 159 N CA -0.504 52.505 53.050 -0.067 0.000 0.918 159 N CB 1.562 40.008 38.487 -0.069 0.000 1.122 159 N HN 0.315 nan 8.380 nan 0.000 0.510 160 V N 3.193 123.056 119.914 -0.086 0.000 2.555 160 V HA 0.149 4.270 4.120 0.002 0.000 0.286 160 V C 1.434 177.467 176.094 -0.102 0.000 1.044 160 V CA 0.215 62.429 62.300 -0.143 0.000 1.026 160 V CB 1.079 32.758 31.823 -0.240 0.000 0.981 160 V HN 0.847 nan 8.190 nan 0.000 0.480 161 A N 5.426 128.185 122.820 -0.101 0.000 1.930 161 A HA 0.002 4.323 4.320 0.002 0.000 0.217 161 A C 0.897 178.446 177.584 -0.057 0.000 1.175 161 A CA 1.015 53.012 52.037 -0.067 0.000 0.627 161 A CB -0.156 18.810 19.000 -0.057 0.000 0.815 161 A HN 0.793 nan 8.150 nan 0.000 0.443 162 N N 0.309 118.958 118.700 -0.086 0.000 2.524 162 N HA 0.362 5.103 4.740 0.002 0.000 0.261 162 N C 0.278 175.771 175.510 -0.027 0.000 0.998 162 N CA -0.100 52.921 53.050 -0.048 0.000 0.915 162 N CB 1.386 39.841 38.487 -0.053 0.000 1.187 162 N HN 0.584 nan 8.380 nan 0.000 0.507 163 M N -2.023 117.613 119.600 0.061 0.000 2.428 163 M HA 0.286 4.767 4.480 0.002 0.000 0.239 163 M C -0.724 175.765 176.300 0.315 0.000 1.121 163 M CA -0.004 55.422 55.300 0.210 0.000 1.019 163 M CB -0.091 32.636 32.600 0.212 0.000 1.485 163 M HN -0.137 nan 8.290 nan 0.000 0.484 164 D N 4.260 124.753 120.400 0.154 0.000 2.479 164 D HA 0.007 4.648 4.640 0.002 0.000 0.257 164 D C 0.271 176.524 176.300 -0.078 0.000 1.230 164 D CA 0.842 54.887 54.000 0.075 0.000 0.912 164 D CB 0.021 40.838 40.800 0.027 0.000 1.130 164 D HN 0.387 nan 8.370 nan 0.000 0.515 165 N N 1.412 119.902 118.700 -0.351 0.000 2.741 165 N HA -0.289 4.453 4.740 0.002 0.000 0.251 165 N C -0.181 174.757 175.510 -0.953 0.000 1.112 165 N CA 0.337 52.725 53.050 -1.103 0.000 0.750 165 N CB -1.679 36.452 38.487 -0.594 0.000 1.119 165 N HN 0.404 nan 8.380 nan 0.000 0.561 166 F N 1.335 120.999 119.950 -0.476 0.000 2.605 166 F HA 0.312 4.841 4.527 0.002 0.000 0.352 166 F C 0.283 176.168 175.800 0.143 0.000 1.236 166 F CA -0.849 57.092 58.000 -0.098 0.000 1.267 166 F CB -0.370 38.675 39.000 0.075 0.000 1.632 166 F HN -0.115 nan 8.300 nan 0.000 0.639 167 F N 2.970 122.736 119.950 -0.307 0.000 2.693 167 F HA 0.411 4.939 4.527 0.002 0.000 0.303 167 F C 1.138 176.788 175.800 -0.251 0.000 1.097 167 F CA -0.543 57.303 58.000 -0.256 0.000 1.330 167 F CB -0.948 37.973 39.000 -0.132 0.000 1.067 167 F HN 0.365 nan 8.300 nan 0.000 0.565 168 A N 1.130 123.793 122.820 -0.262 0.000 2.290 168 A HA 0.641 4.963 4.320 0.002 0.000 0.310 168 A C -2.404 175.165 177.584 -0.025 0.000 1.202 168 A CA -1.482 50.537 52.037 -0.029 0.000 0.837 168 A CB 0.204 19.285 19.000 0.135 0.000 1.139 168 A HN -0.099 nan 8.150 nan 0.000 0.509 169 P HA 0.342 nan 4.420 nan 0.000 0.272 169 P C -0.892 176.526 177.300 0.198 0.000 1.230 169 P CA -0.184 62.940 63.100 0.040 0.000 0.788 169 P CB 0.860 32.490 31.700 -0.117 0.000 0.949 170 V N 2.843 122.803 119.914 0.076 0.000 2.409 170 V HA 0.341 4.462 4.120 0.002 0.000 0.290 170 V C -0.426 175.730 176.094 0.103 0.000 1.017 170 V CA -0.336 62.121 62.300 0.262 0.000 0.841 170 V CB 0.380 32.378 31.823 0.293 0.000 1.003 170 V HN 0.370 nan 8.190 nan 0.000 0.426 171 F N 2.094 122.231 119.950 0.312 0.000 2.379 171 F HA 0.633 5.161 4.527 0.002 0.000 0.332 171 F C 0.885 176.814 175.800 0.215 0.000 1.096 171 F CA -0.134 58.013 58.000 0.246 0.000 1.105 171 F CB 1.776 40.928 39.000 0.252 0.000 1.189 171 F HN 0.312 nan 8.300 nan 0.000 0.515 172 T N 4.246 118.994 114.554 0.323 0.000 2.881 172 T HA 0.480 4.831 4.350 0.002 0.000 0.291 172 T C -0.437 174.420 174.700 0.262 0.000 0.990 172 T CA -0.699 61.467 62.100 0.110 0.000 0.976 172 T CB 0.889 69.532 68.868 -0.376 0.000 0.970 172 T HN 0.357 nan 8.240 nan 0.000 0.438 173 M N 2.396 122.142 119.600 0.244 0.000 2.300 173 M HA 0.632 5.113 4.480 0.002 0.000 0.348 173 M C 0.801 177.193 176.300 0.153 0.000 1.151 173 M CA -0.732 54.693 55.300 0.208 0.000 1.046 173 M CB 1.581 34.279 32.600 0.162 0.000 1.647 173 M HN 0.715 nan 8.290 nan 0.000 0.451 174 G N 1.502 110.298 108.800 -0.006 0.000 2.828 174 G HA2 0.431 4.393 3.960 0.002 0.000 0.244 174 G HA3 0.431 4.393 3.960 0.002 0.000 0.244 174 G C -1.131 173.638 174.900 -0.218 0.000 1.365 174 G CA -0.691 44.329 45.100 -0.133 0.000 1.041 174 G HN 0.655 nan 8.290 nan 0.000 0.560 175 K N 0.257 120.525 120.400 -0.220 0.000 2.276 175 K HA 0.270 4.591 4.320 0.002 0.000 0.283 175 K C -0.553 175.959 176.600 -0.147 0.000 1.044 175 K CA -0.447 55.687 56.287 -0.256 0.000 0.944 175 K CB 0.449 32.838 32.500 -0.185 0.000 1.012 175 K HN 0.484 nan 8.250 nan 0.000 0.472 176 Y N 2.948 123.142 120.300 -0.176 0.000 2.326 176 Y HA 0.353 4.904 4.550 0.002 0.000 0.333 176 Y C -0.659 175.196 175.900 -0.075 0.000 1.240 176 Y CA -0.827 57.153 58.100 -0.201 0.000 1.365 176 Y CB 0.200 38.475 38.460 -0.308 0.000 1.289 176 Y HN 0.503 nan 8.280 nan 0.000 0.548 177 Y N -1.137 119.243 120.300 0.133 0.000 2.638 177 Y HA 0.642 5.193 4.550 0.002 0.000 0.335 177 Y C -0.897 175.040 175.900 0.062 0.000 1.155 177 Y CA -1.360 56.775 58.100 0.058 0.000 1.046 177 Y CB 0.762 39.212 38.460 -0.016 0.000 1.303 177 Y HN 0.838 nan 8.280 nan 0.000 0.460 178 T N -0.079 114.575 114.554 0.165 0.000 2.837 178 T HA 0.439 4.790 4.350 0.002 0.000 0.285 178 T C -0.769 174.019 174.700 0.147 0.000 0.984 178 T CA -0.676 61.454 62.100 0.050 0.000 1.049 178 T CB 1.654 70.551 68.868 0.048 0.000 0.947 178 T HN 0.834 nan 8.240 nan 0.000 0.472 179 Q N 2.258 122.096 119.800 0.063 0.000 2.394 179 Q HA 0.478 4.819 4.340 0.002 0.000 0.261 179 Q C 0.939 176.971 176.000 0.053 0.000 1.023 179 Q CA 0.096 55.967 55.803 0.113 0.000 0.720 179 Q CB 0.517 29.357 28.738 0.170 0.000 1.241 179 Q HN 1.255 nan 8.270 nan 0.000 0.483 180 G N 4.209 113.040 108.800 0.052 0.000 2.677 180 G HA2 -0.346 3.615 3.960 0.002 0.000 0.321 180 G HA3 -0.346 3.615 3.960 0.002 0.000 0.321 180 G C 0.242 175.154 174.900 0.020 0.000 1.181 180 G CA 0.647 45.766 45.100 0.032 0.000 0.965 180 G HN 0.713 nan 8.290 nan 0.000 0.548 181 D N 1.565 121.971 120.400 0.011 0.000 2.469 181 D HA 0.218 4.859 4.640 0.002 0.000 0.213 181 D C 0.822 177.116 176.300 -0.010 0.000 1.135 181 D CA 0.246 54.247 54.000 0.002 0.000 0.834 181 D CB 0.501 41.303 40.800 0.003 0.000 1.009 181 D HN 0.475 nan 8.370 nan 0.000 0.507 182 K N 0.487 120.878 120.400 -0.016 0.000 2.154 182 K HA 0.457 4.779 4.320 0.002 0.000 0.264 182 K C -0.225 176.327 176.600 -0.080 0.000 1.008 182 K CA -0.427 55.837 56.287 -0.040 0.000 0.937 182 K CB 2.199 34.678 32.500 -0.036 0.000 1.002 182 K HN -0.274 nan 8.250 nan 0.000 0.469 183 V N 4.137 123.983 119.914 -0.113 0.000 2.384 183 V HA 0.333 4.455 4.120 0.002 0.000 0.287 183 V C -0.359 175.580 176.094 -0.258 0.000 1.020 183 V CA -0.829 61.356 62.300 -0.192 0.000 0.850 183 V CB 0.865 32.559 31.823 -0.215 0.000 0.987 183 V HN 0.552 nan 8.190 nan 0.000 0.436 184 L N 4.974 125.914 121.223 -0.472 0.000 2.331 184 L HA 0.683 5.024 4.340 0.002 0.000 0.275 184 L C -0.319 176.237 176.870 -0.523 0.000 1.022 184 L CA -0.449 54.085 54.840 -0.510 0.000 0.812 184 L CB 1.943 43.624 42.059 -0.629 0.000 1.257 184 L HN 0.559 nan 8.230 nan 0.000 0.435 185 M N 3.561 123.009 119.600 -0.253 0.000 2.259 185 M HA 0.439 4.920 4.480 0.002 0.000 0.304 185 M C -2.634 173.590 176.300 -0.126 0.000 1.019 185 M CA -1.677 53.532 55.300 -0.151 0.000 0.922 185 M CB 2.987 35.519 32.600 -0.113 0.000 1.600 185 M HN 0.150 nan 8.290 nan 0.000 0.433 186 P HA 0.184 nan 4.420 nan 0.000 0.271 186 P C -1.554 175.656 177.300 -0.151 0.000 1.233 186 P CA -0.129 62.772 63.100 -0.332 0.000 0.764 186 P CB 0.433 31.422 31.700 -1.185 0.000 0.825 187 L N 3.759 125.036 121.223 0.090 0.000 2.385 187 L HA 0.809 5.150 4.340 0.002 0.000 0.273 187 L C -1.041 176.058 176.870 0.381 0.000 0.990 187 L CA -0.563 54.433 54.840 0.260 0.000 0.821 187 L CB 1.726 43.924 42.059 0.231 0.000 1.279 187 L HN 0.362 nan 8.230 nan 0.000 0.412 188 A N 4.793 127.877 122.820 0.440 0.000 2.401 188 A HA 0.851 5.173 4.320 0.002 0.000 0.310 188 A C -1.498 176.230 177.584 0.241 0.000 1.075 188 A CA -0.482 51.768 52.037 0.355 0.000 0.746 188 A CB 1.444 20.679 19.000 0.392 0.000 1.277 188 A HN 0.754 nan 8.150 nan 0.000 0.425 189 I N 0.591 121.223 120.570 0.103 0.000 2.534 189 I HA 0.440 4.611 4.170 0.002 0.000 0.288 189 I C -0.887 175.165 176.117 -0.108 0.000 1.077 189 I CA -0.111 61.099 61.300 -0.150 0.000 1.051 189 I CB 2.037 39.866 38.000 -0.284 0.000 1.234 189 I HN 0.664 nan 8.210 nan 0.000 0.425 190 Q N 7.041 126.765 119.800 -0.128 0.000 2.333 190 Q HA 0.769 5.111 4.340 0.002 0.000 0.267 190 Q C -1.752 174.148 176.000 -0.166 0.000 1.012 190 Q CA -0.624 55.127 55.803 -0.086 0.000 0.824 190 Q CB 2.212 30.991 28.738 0.070 0.000 1.290 190 Q HN 0.694 nan 8.270 nan 0.000 0.449 191 V N 0.198 119.925 119.914 -0.311 0.000 3.181 191 V HA 0.577 4.698 4.120 0.002 0.000 0.308 191 V C -0.912 175.037 176.094 -0.241 0.000 1.214 191 V CA -1.047 61.091 62.300 -0.269 0.000 1.053 191 V CB 1.995 33.603 31.823 -0.359 0.000 1.069 191 V HN 0.871 nan 8.190 nan 0.000 0.441 192 H N 0.833 119.830 119.070 -0.122 0.000 2.458 192 H HA 0.477 5.035 4.556 0.002 0.000 0.330 192 H C 0.269 175.615 175.328 0.031 0.000 1.111 192 H CA -0.062 56.021 56.048 0.059 0.000 1.245 192 H CB 1.690 31.622 29.762 0.284 0.000 1.456 192 H HN 0.939 nan 8.280 nan 0.000 0.488 193 H N 3.981 123.098 119.070 0.079 0.000 2.470 193 H HA 0.014 4.571 4.556 0.002 0.000 0.289 193 H C 1.703 177.071 175.328 0.067 0.000 1.033 193 H CA 1.308 57.334 56.048 -0.037 0.000 1.331 193 H CB 0.001 29.398 29.762 -0.608 0.000 1.414 193 H HN 0.776 nan 8.280 nan 0.000 0.545 194 A N 0.447 123.602 122.820 0.560 0.000 1.958 194 A HA -0.188 4.134 4.320 0.002 0.000 0.221 194 A C 2.512 180.268 177.584 0.287 0.000 1.178 194 A CA 2.816 55.079 52.037 0.378 0.000 0.642 194 A CB -0.732 18.367 19.000 0.165 0.000 0.816 194 A HN 0.370 nan 8.150 nan 0.000 0.453 195 V N -5.598 114.351 119.914 0.057 0.000 3.455 195 V HA 0.255 4.377 4.120 0.002 0.000 0.250 195 V C 0.625 176.658 176.094 -0.103 0.000 1.230 195 V CA 0.031 62.283 62.300 -0.080 0.000 1.105 195 V CB -0.759 30.789 31.823 -0.457 0.000 0.850 195 V HN 0.473 nan 8.190 nan 0.000 0.461 196 C N 1.507 120.794 119.300 -0.022 0.000 2.563 196 C HA 0.778 5.239 4.460 0.002 0.000 0.314 196 C C -0.853 174.251 174.990 0.190 0.000 1.199 196 C CA -0.655 58.398 59.018 0.059 0.000 1.564 196 C CB 1.353 29.100 27.740 0.011 0.000 2.173 196 C HN 0.459 nan 8.230 nan 0.000 0.485 197 D N 0.718 121.379 120.400 0.435 0.000 2.326 197 D HA 0.386 5.027 4.640 0.002 0.000 0.248 197 D C 1.149 177.487 176.300 0.064 0.000 1.001 197 D CA -0.265 53.793 54.000 0.096 0.000 0.961 197 D CB 1.302 42.148 40.800 0.078 0.000 1.183 197 D HN 0.755 nan 8.370 nan 0.000 0.502 198 G N 0.485 109.238 108.800 -0.078 0.000 2.503 198 G HA2 -0.329 3.632 3.960 0.002 0.000 0.221 198 G HA3 -0.329 3.632 3.960 0.002 0.000 0.221 198 G C 1.341 176.245 174.900 0.006 0.000 1.131 198 G CA 0.549 45.637 45.100 -0.020 0.000 0.756 198 G HN 0.489 nan 8.290 nan 0.000 0.572 199 F N 1.619 121.446 119.950 -0.205 0.000 2.063 199 F HA -0.236 4.292 4.527 0.002 0.000 0.298 199 F C 2.702 178.348 175.800 -0.256 0.000 1.109 199 F CA 2.555 60.395 58.000 -0.266 0.000 1.212 199 F CB -0.405 38.368 39.000 -0.379 0.000 0.973 199 F HN 0.354 nan 8.300 nan 0.000 0.480 200 H N -0.828 118.252 119.070 0.016 0.000 2.293 200 H HA -0.138 4.419 4.556 0.002 0.000 0.300 200 H C 2.327 177.581 175.328 -0.123 0.000 1.082 200 H CA 1.892 57.828 56.048 -0.186 0.000 1.308 200 H CB -0.911 28.770 29.762 -0.134 0.000 1.375 200 H HN 0.182 nan 8.280 nan 0.000 0.495 201 V N 0.788 120.789 119.914 0.145 0.000 2.252 201 V HA -0.301 3.821 4.120 0.002 0.000 0.249 201 V C 2.721 178.815 176.094 0.000 0.000 1.056 201 V CA 2.082 64.464 62.300 0.137 0.000 1.022 201 V CB -1.282 30.626 31.823 0.142 0.000 0.641 201 V HN 0.727 nan 8.190 nan 0.000 0.445 202 G N 0.274 109.028 108.800 -0.075 0.000 2.553 202 G HA2 -0.380 3.581 3.960 0.002 0.000 0.218 202 G HA3 -0.380 3.581 3.960 0.002 0.000 0.218 202 G C 1.662 176.410 174.900 -0.253 0.000 1.195 202 G CA 1.291 46.302 45.100 -0.148 0.000 0.779 202 G HN 0.551 nan 8.290 nan 0.000 0.577 203 R N -0.388 119.812 120.500 -0.499 0.000 2.148 203 R HA 0.067 4.408 4.340 0.002 0.000 0.227 203 R C 2.318 178.422 176.300 -0.327 0.000 1.103 203 R CA 1.402 57.185 56.100 -0.528 0.000 0.983 203 R CB -0.313 29.472 30.300 -0.857 0.000 0.874 203 R HN 0.394 nan 8.270 nan 0.000 0.451 204 M N 0.893 120.345 119.600 -0.247 0.000 2.123 204 M HA -0.074 4.407 4.480 0.002 0.000 0.263 204 M C 1.822 178.022 176.300 -0.166 0.000 1.069 204 M CA 1.550 56.754 55.300 -0.159 0.000 1.133 204 M CB -0.296 32.299 32.600 -0.009 0.000 1.356 204 M HN 0.304 nan 8.290 nan 0.000 0.415 205 L N 0.619 121.782 121.223 -0.100 0.000 2.141 205 L HA -0.221 4.120 4.340 0.002 0.000 0.209 205 L C 2.132 178.942 176.870 -0.100 0.000 1.094 205 L CA 0.746 55.545 54.840 -0.068 0.000 0.763 205 L CB -0.988 41.072 42.059 0.002 0.000 0.908 205 L HN 0.325 nan 8.230 nan 0.000 0.437 206 N N 0.347 118.976 118.700 -0.118 0.000 2.120 206 N HA -0.192 4.549 4.740 0.002 0.000 0.188 206 N C 1.744 177.168 175.510 -0.143 0.000 1.024 206 N CA 1.343 54.328 53.050 -0.108 0.000 0.852 206 N CB -0.134 38.289 38.487 -0.106 0.000 1.003 206 N HN 0.444 nan 8.380 nan 0.000 0.424 207 E N 0.244 120.308 120.200 -0.227 0.000 2.106 207 E HA -0.126 4.225 4.350 0.002 0.000 0.192 207 E C 1.794 178.070 176.600 -0.541 0.000 0.984 207 E CA 0.271 56.437 56.400 -0.391 0.000 0.806 207 E CB -0.081 29.332 29.700 -0.478 0.000 0.750 207 E HN 0.083 nan 8.360 nan 0.000 0.458 208 L N 1.552 122.524 121.223 -0.419 0.000 1.971 208 L HA -0.294 4.047 4.340 0.002 0.000 0.215 208 L C 2.474 179.249 176.870 -0.158 0.000 1.072 208 L CA 2.089 56.730 54.840 -0.331 0.000 0.758 208 L CB -0.916 40.999 42.059 -0.240 0.000 0.889 208 L HN 0.072 nan 8.230 nan 0.000 0.433 209 Q N -0.741 119.003 119.800 -0.093 0.000 2.096 209 Q HA -0.232 4.109 4.340 0.002 0.000 0.204 209 Q C 2.206 178.220 176.000 0.023 0.000 0.982 209 Q CA 1.964 57.753 55.803 -0.024 0.000 0.850 209 Q CB -0.254 28.476 28.738 -0.013 0.000 0.901 209 Q HN 0.637 nan 8.270 nan 0.000 0.422 210 Q N -0.856 118.959 119.800 0.024 0.000 1.967 210 Q HA -0.257 4.085 4.340 0.002 0.000 0.210 210 Q C 2.060 178.197 176.000 0.229 0.000 1.005 210 Q CA 2.276 58.145 55.803 0.110 0.000 0.862 210 Q CB -0.574 28.230 28.738 0.111 0.000 0.939 210 Q HN 0.601 nan 8.270 nan 0.000 0.417 211 Y N -0.424 119.855 120.300 -0.036 0.000 2.102 211 Y HA -0.376 4.175 4.550 0.002 0.000 0.280 211 Y C 2.763 178.665 175.900 0.004 0.000 1.178 211 Y CA 0.498 58.568 58.100 -0.049 0.000 1.146 211 Y CB -0.395 37.958 38.460 -0.179 0.000 0.968 211 Y HN 0.319 nan 8.280 nan 0.000 0.504 212 C N -0.081 119.294 119.300 0.125 0.000 2.409 212 C HA -0.181 4.280 4.460 0.002 0.000 0.284 212 C C 2.016 177.170 174.990 0.274 0.000 1.354 212 C CA 1.134 60.230 59.018 0.129 0.000 1.787 212 C CB -0.831 26.904 27.740 -0.009 0.000 1.900 212 C HN 0.557 nan 8.230 nan 0.000 0.520 213 D N -0.375 120.147 120.400 0.203 0.000 2.338 213 D HA -0.001 4.641 4.640 0.002 0.000 0.208 213 D C 1.904 178.304 176.300 0.166 0.000 0.997 213 D CA 0.703 54.804 54.000 0.170 0.000 0.880 213 D CB -0.155 40.714 40.800 0.114 0.000 0.980 213 D HN 0.562 nan 8.370 nan 0.000 0.509 214 E N -0.670 119.641 120.200 0.184 0.000 2.452 214 E HA -0.004 4.347 4.350 0.002 0.000 0.197 214 E C 0.031 176.742 176.600 0.187 0.000 1.022 214 E CA -0.482 56.003 56.400 0.143 0.000 0.890 214 E CB 0.244 30.008 29.700 0.108 0.000 0.918 214 E HN 0.116 nan 8.360 nan 0.000 0.496 215 W N 3.632 124.953 121.300 0.035 0.000 2.715 215 W HA -0.091 4.570 4.660 0.002 0.000 0.351 215 W C 0.856 177.369 176.519 -0.010 0.000 1.406 215 W CA 0.309 57.658 57.345 0.007 0.000 1.354 215 W CB 0.320 29.819 29.460 0.064 0.000 1.453 215 W HN 0.096 nan 8.180 nan 0.000 0.572 216 Q N 4.428 124.024 119.800 -0.339 0.000 2.369 216 Q HA 0.095 4.436 4.340 0.002 0.000 0.206 216 Q C 1.329 176.926 176.000 -0.672 0.000 0.963 216 Q CA 1.210 56.797 55.803 -0.360 0.000 0.894 216 Q CB -0.244 28.364 28.738 -0.217 0.000 0.965 216 Q HN 0.789 nan 8.270 nan 0.000 0.475 217 G N 0.000 107.908 108.800 -1.487 0.000 5.446 217 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 217 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 217 G CA 0.000 43.996 45.100 -1.839 0.000 0.502 217 G HN 0.000 nan 8.290 nan 0.000 0.925