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 2j7p_1_D DATA FIRST_RESID 22 DATA SEQUENCE IPWGGNLEEV LEELEMALLA ADVGLSATEE ILQEVRASGR KDLKEAVKEK DATA SEQUENCE LVGMLEPXXX XXXXXXXXXX XXXXKPVEPK GRVVLVVGVN GVGKTTTIAK DATA SEQUENCE LGRYYQNLGK KVMFCAGDTF RAAGGTQLSE WGKRLSIPVI QGPEGTDPAA DATA SEQUENCE LAYDAVQAMK ARGYDLLFVD TAGRLHTKHN LMEELKKVKR AIAKADPEEP DATA SEQUENCE KEVWLVLDAV TGQNGLEQAK KFHEAVGLTG VIVTKLDGTA KGGVLIPIVR DATA SEQUENCE TLKVPIKFVG VGEGPDDLQP FDPEAFVEAL LE 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 22 I HA 0.000 nan 4.170 nan 0.000 0.288 22 I C 0.000 175.789 176.117 -0.546 0.000 1.063 22 I CA 0.000 60.978 61.300 -0.536 0.000 1.566 22 I CB 0.000 37.450 38.000 -0.917 0.000 1.214 23 P HA 0.164 nan 4.420 nan 0.000 0.214 23 P C -0.702 176.512 177.300 -0.143 0.000 1.826 23 P CA -0.101 62.863 63.100 -0.226 0.000 0.977 23 P CB -0.488 31.122 31.700 -0.149 0.000 1.930 24 W N 1.671 122.966 121.300 -0.010 0.000 2.776 24 W HA 0.245 4.904 4.660 -0.001 0.000 0.449 24 W C 1.334 177.849 176.519 -0.008 0.000 1.117 24 W CA 0.628 57.968 57.345 -0.009 0.000 1.557 24 W CB -0.340 29.114 29.460 -0.011 0.000 1.581 24 W HN 0.509 nan 8.180 nan 0.000 0.464 25 G N 0.813 109.742 108.800 0.215 0.000 4.172 25 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.204 25 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.204 25 G C 0.789 175.731 174.900 0.070 0.000 1.256 25 G CA -0.301 44.873 45.100 0.123 0.000 0.886 25 G HN 0.684 nan 8.290 nan 0.000 0.344 26 G N 0.411 109.232 108.800 0.036 0.000 2.421 26 G HA2 0.235 4.194 3.960 -0.001 0.000 0.238 26 G HA3 0.235 4.194 3.960 -0.001 0.000 0.238 26 G C 0.273 175.178 174.900 0.008 0.000 1.544 26 G CA 0.380 45.486 45.100 0.010 0.000 1.044 26 G HN 0.638 nan 8.290 nan 0.000 0.537 27 N N 0.241 118.936 118.700 -0.008 0.000 2.427 27 N HA 0.033 4.772 4.740 -0.001 0.000 0.269 27 N C 1.836 177.341 175.510 -0.008 0.000 1.235 27 N CA -0.434 52.612 53.050 -0.007 0.000 0.934 27 N CB 0.472 38.951 38.487 -0.014 0.000 1.121 27 N HN 0.406 nan 8.380 nan 0.000 0.480 28 L N 4.783 126.011 121.223 0.008 0.000 2.011 28 L HA -0.305 4.034 4.340 -0.001 0.000 0.225 28 L C 1.809 178.677 176.870 -0.003 0.000 1.084 28 L CA 2.038 56.887 54.840 0.015 0.000 0.791 28 L CB -0.335 41.737 42.059 0.023 0.000 0.898 28 L HN 0.671 nan 8.230 nan 0.000 0.440 29 E N -0.935 119.261 120.200 -0.006 0.000 2.204 29 E HA -0.200 4.149 4.350 -0.001 0.000 0.195 29 E C 1.985 178.569 176.600 -0.028 0.000 0.990 29 E CA 1.262 57.654 56.400 -0.013 0.000 0.821 29 E CB -0.060 29.634 29.700 -0.009 0.000 0.750 29 E HN 0.605 nan 8.360 nan 0.000 0.477 30 E N -0.033 120.144 120.200 -0.038 0.000 2.276 30 E HA -0.029 4.320 4.350 -0.001 0.000 0.193 30 E C 2.212 178.754 176.600 -0.098 0.000 0.983 30 E CA 0.341 56.706 56.400 -0.059 0.000 0.861 30 E CB 0.138 29.805 29.700 -0.054 0.000 0.817 30 E HN 0.130 nan 8.360 nan 0.000 0.485 31 V N 1.658 121.511 119.914 -0.103 0.000 2.427 31 V HA -0.179 3.940 4.120 -0.001 0.000 0.248 31 V C 2.370 178.359 176.094 -0.175 0.000 1.051 31 V CA 1.213 63.402 62.300 -0.185 0.000 1.048 31 V CB -0.396 31.351 31.823 -0.126 0.000 0.666 31 V HN 0.189 nan 8.190 nan 0.000 0.456 32 L N -0.426 120.750 121.223 -0.079 0.000 2.179 32 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 32 L C 2.534 179.373 176.870 -0.053 0.000 1.096 32 L CA 1.312 56.126 54.840 -0.043 0.000 0.779 32 L CB -0.474 41.583 42.059 -0.004 0.000 0.922 32 L HN 0.388 nan 8.230 nan 0.000 0.443 33 E N 0.329 120.493 120.200 -0.060 0.000 2.077 33 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 33 E C 1.953 178.506 176.600 -0.077 0.000 0.989 33 E CA 1.121 57.487 56.400 -0.056 0.000 0.800 33 E CB 0.257 29.926 29.700 -0.051 0.000 0.746 33 E HN 0.365 nan 8.360 nan 0.000 0.452 34 E N 0.558 120.685 120.200 -0.121 0.000 2.072 34 E HA -0.167 4.182 4.350 -0.001 0.000 0.191 34 E C 2.179 178.689 176.600 -0.150 0.000 0.985 34 E CA 0.474 56.783 56.400 -0.152 0.000 0.801 34 E CB -0.343 29.220 29.700 -0.228 0.000 0.750 34 E HN 0.261 nan 8.360 nan 0.000 0.452 35 L N 1.689 122.814 121.223 -0.164 0.000 2.046 35 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 35 L C 2.314 179.167 176.870 -0.028 0.000 1.077 35 L CA 1.978 56.763 54.840 -0.092 0.000 0.747 35 L CB -0.406 41.633 42.059 -0.034 0.000 0.896 35 L HN 0.085 nan 8.230 nan 0.000 0.432 36 E N -0.956 119.227 120.200 -0.027 0.000 2.085 36 E HA -0.265 4.085 4.350 -0.001 0.000 0.194 36 E C 2.077 178.668 176.600 -0.015 0.000 0.994 36 E CA 1.659 58.053 56.400 -0.011 0.000 0.801 36 E CB -0.040 29.653 29.700 -0.012 0.000 0.743 36 E HN 0.434 nan 8.360 nan 0.000 0.453 37 M N 0.286 119.867 119.600 -0.031 0.000 2.132 37 M HA -0.087 4.393 4.480 -0.001 0.000 0.263 37 M C 2.434 178.719 176.300 -0.025 0.000 1.065 37 M CA 1.493 56.775 55.300 -0.030 0.000 1.122 37 M CB -1.170 31.405 32.600 -0.042 0.000 1.365 37 M HN 0.242 nan 8.290 nan 0.000 0.411 38 A N 0.342 123.144 122.820 -0.031 0.000 1.898 38 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 38 A C 2.326 179.907 177.584 -0.004 0.000 1.181 38 A CA 1.207 53.231 52.037 -0.021 0.000 0.620 38 A CB -0.854 18.133 19.000 -0.023 0.000 0.819 38 A HN 0.456 nan 8.150 nan 0.000 0.442 39 L N -0.734 120.494 121.223 0.008 0.000 2.017 39 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 39 L C 2.599 179.478 176.870 0.015 0.000 1.073 39 L CA 1.122 55.974 54.840 0.020 0.000 0.745 39 L CB -0.624 41.455 42.059 0.032 0.000 0.894 39 L HN 0.360 nan 8.230 nan 0.000 0.432 40 L N -0.214 121.014 121.223 0.009 0.000 2.042 40 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 40 L C 2.809 179.683 176.870 0.006 0.000 1.076 40 L CA 1.208 56.053 54.840 0.008 0.000 0.749 40 L CB -0.664 41.398 42.059 0.004 0.000 0.893 40 L HN 0.257 nan 8.230 nan 0.000 0.432 41 A N -0.274 122.546 122.820 -0.000 0.000 2.067 41 A HA -0.026 4.293 4.320 -0.001 0.000 0.219 41 A C 2.275 179.859 177.584 -0.000 0.000 1.158 41 A CA 1.346 53.381 52.037 -0.002 0.000 0.661 41 A CB -0.485 18.510 19.000 -0.009 0.000 0.801 41 A HN 0.386 nan 8.150 nan 0.000 0.452 42 A N -1.083 121.738 122.820 0.001 0.000 2.238 42 A HA 0.237 4.557 4.320 -0.001 0.000 0.208 42 A C 0.491 178.088 177.584 0.022 0.000 1.177 42 A CA 0.773 52.811 52.037 0.001 0.000 0.804 42 A CB -0.266 18.727 19.000 -0.013 0.000 0.823 42 A HN 0.467 nan 8.150 nan 0.000 0.482 43 D N -2.016 118.398 120.400 0.023 0.000 3.068 43 D HA -0.153 4.486 4.640 -0.001 0.000 0.218 43 D C 0.906 177.229 176.300 0.039 0.000 1.145 43 D CA 0.879 54.897 54.000 0.030 0.000 0.896 43 D CB -1.772 39.048 40.800 0.035 0.000 1.105 43 D HN 0.308 nan 8.370 nan 0.000 0.423 44 V N -0.307 119.631 119.914 0.040 0.000 2.490 44 V HA -0.007 4.113 4.120 -0.001 0.000 0.250 44 V C 1.671 177.786 176.094 0.034 0.000 1.061 44 V CA 1.977 64.305 62.300 0.046 0.000 1.064 44 V CB -0.668 31.184 31.823 0.049 0.000 0.670 44 V HN 0.723 nan 8.190 nan 0.000 0.461 45 G N -1.352 107.465 108.800 0.027 0.000 2.690 45 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.686 45 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.686 45 G C 0.015 174.926 174.900 0.020 0.000 1.277 45 G CA -0.174 44.939 45.100 0.022 0.000 0.799 45 G HN 0.144 nan 8.290 nan 0.000 0.613 46 L N 0.829 122.062 121.223 0.017 0.000 1.994 46 L HA -0.067 4.273 4.340 -0.001 0.000 0.208 46 L C 3.233 180.113 176.870 0.016 0.000 1.071 46 L CA 2.397 57.246 54.840 0.015 0.000 0.745 46 L CB -0.704 41.363 42.059 0.013 0.000 0.892 46 L HN 0.828 nan 8.230 nan 0.000 0.431 47 S N -0.220 115.490 115.700 0.016 0.000 2.359 47 S HA -0.232 4.238 4.470 -0.001 0.000 0.224 47 S C 2.066 176.677 174.600 0.017 0.000 1.035 47 S CA 1.487 59.696 58.200 0.015 0.000 1.018 47 S CB -0.156 63.053 63.200 0.014 0.000 0.876 47 S HN 0.421 nan 8.310 nan 0.000 0.448 48 A N 0.280 123.112 122.820 0.020 0.000 1.930 48 A HA 0.057 4.376 4.320 -0.001 0.000 0.215 48 A C 2.380 179.981 177.584 0.028 0.000 1.176 48 A CA 1.879 53.930 52.037 0.024 0.000 0.632 48 A CB -1.450 17.567 19.000 0.027 0.000 0.819 48 A HN 0.587 nan 8.150 nan 0.000 0.445 49 T N -0.244 114.327 114.554 0.028 0.000 2.652 49 T HA -0.196 4.153 4.350 -0.001 0.000 0.267 49 T C 1.875 176.590 174.700 0.025 0.000 1.039 49 T CA 1.681 63.798 62.100 0.028 0.000 1.153 49 T CB -0.272 68.610 68.868 0.023 0.000 0.863 49 T HN 0.703 nan 8.240 nan 0.000 0.428 50 E N 0.695 120.907 120.200 0.020 0.000 2.038 50 E HA -0.235 4.115 4.350 -0.001 0.000 0.195 50 E C 2.165 178.777 176.600 0.020 0.000 1.000 50 E CA 1.513 57.924 56.400 0.018 0.000 0.803 50 E CB -0.055 29.654 29.700 0.015 0.000 0.750 50 E HN 0.482 nan 8.360 nan 0.000 0.448 51 E N 0.334 120.546 120.200 0.020 0.000 2.058 51 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 51 E C 2.082 178.697 176.600 0.024 0.000 0.997 51 E CA 1.528 57.940 56.400 0.020 0.000 0.801 51 E CB -0.116 29.595 29.700 0.018 0.000 0.746 51 E HN 0.347 nan 8.360 nan 0.000 0.450 52 I N 0.479 121.067 120.570 0.030 0.000 2.118 52 I HA -0.338 3.831 4.170 -0.001 0.000 0.241 52 I C 2.186 178.326 176.117 0.039 0.000 1.070 52 I CA 1.145 62.467 61.300 0.037 0.000 1.327 52 I CB -0.335 37.693 38.000 0.046 0.000 1.034 52 I HN 0.135 nan 8.210 nan 0.000 0.405 53 L N -0.257 120.988 121.223 0.037 0.000 2.017 53 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 53 L C 2.713 179.601 176.870 0.030 0.000 1.073 53 L CA 1.233 56.094 54.840 0.036 0.000 0.745 53 L CB -0.707 41.369 42.059 0.027 0.000 0.894 53 L HN 0.331 nan 8.230 nan 0.000 0.432 54 Q N -0.026 119.788 119.800 0.024 0.000 2.172 54 Q HA -0.142 4.198 4.340 -0.001 0.000 0.200 54 Q C 2.025 178.037 176.000 0.020 0.000 0.964 54 Q CA 1.104 56.919 55.803 0.020 0.000 0.855 54 Q CB -0.087 28.661 28.738 0.016 0.000 0.918 54 Q HN 0.577 nan 8.270 nan 0.000 0.444 55 E N 0.024 120.237 120.200 0.022 0.000 2.031 55 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 55 E C 2.143 178.757 176.600 0.023 0.000 0.994 55 E CA 1.339 57.751 56.400 0.021 0.000 0.800 55 E CB 0.029 29.741 29.700 0.021 0.000 0.752 55 E HN 0.051 nan 8.360 nan 0.000 0.447 56 V N 1.290 121.222 119.914 0.030 0.000 2.287 56 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 56 V C 2.268 178.382 176.094 0.033 0.000 1.053 56 V CA 1.887 64.208 62.300 0.036 0.000 1.027 56 V CB -0.526 31.329 31.823 0.053 0.000 0.646 56 V HN 0.211 nan 8.190 nan 0.000 0.447 57 R N 0.232 120.750 120.500 0.030 0.000 2.083 57 R HA -0.159 4.181 4.340 -0.001 0.000 0.237 57 R C 2.355 178.667 176.300 0.020 0.000 1.137 57 R CA 1.644 57.759 56.100 0.025 0.000 0.951 57 R CB -0.662 29.651 30.300 0.021 0.000 0.851 57 R HN 0.532 nan 8.270 nan 0.000 0.434 58 A N 0.889 123.720 122.820 0.018 0.000 2.121 58 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 58 A C 2.114 179.706 177.584 0.013 0.000 1.154 58 A CA 1.505 53.550 52.037 0.014 0.000 0.679 58 A CB -0.413 18.595 19.000 0.013 0.000 0.795 58 A HN 0.455 nan 8.150 nan 0.000 0.458 59 S N -1.648 114.061 115.700 0.015 0.000 2.453 59 S HA 0.253 4.722 4.470 -0.001 0.000 0.231 59 S C 1.724 176.332 174.600 0.012 0.000 1.005 59 S CA 1.350 59.558 58.200 0.013 0.000 0.949 59 S CB -0.523 62.685 63.200 0.014 0.000 0.774 59 S HN 1.856 nan 8.310 nan 0.000 0.510 60 G N 1.265 110.074 108.800 0.015 0.000 2.234 60 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.260 60 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.260 60 G C 0.258 175.167 174.900 0.016 0.000 0.987 60 G CA 0.152 45.261 45.100 0.014 0.000 0.625 60 G HN 0.583 nan 8.290 nan 0.000 0.532 61 R N -0.026 120.484 120.500 0.018 0.000 2.590 61 R HA 0.374 4.714 4.340 -0.001 0.000 0.274 61 R C 1.147 177.464 176.300 0.028 0.000 1.061 61 R CA 0.524 56.635 56.100 0.018 0.000 1.081 61 R CB 0.855 31.164 30.300 0.014 0.000 0.984 61 R HN 0.143 nan 8.270 nan 0.000 0.448 62 K N 1.235 121.651 120.400 0.027 0.000 2.399 62 K HA -0.021 4.298 4.320 -0.001 0.000 0.196 62 K C -0.224 176.404 176.600 0.046 0.000 1.103 62 K CA 0.436 56.745 56.287 0.037 0.000 0.986 62 K CB 0.339 32.856 32.500 0.029 0.000 0.952 62 K HN 0.564 nan 8.250 nan 0.000 0.541 63 D N 2.249 122.665 120.400 0.027 0.000 2.597 63 D HA -0.055 4.585 4.640 -0.001 0.000 0.228 63 D C 0.900 177.207 176.300 0.012 0.000 1.120 63 D CA 0.036 54.044 54.000 0.013 0.000 1.083 63 D CB -0.223 40.568 40.800 -0.016 0.000 1.116 63 D HN 0.204 nan 8.370 nan 0.000 0.487 64 L N 0.189 121.462 121.223 0.084 0.000 2.131 64 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 64 L C 2.614 179.489 176.870 0.009 0.000 1.092 64 L CA 0.936 55.866 54.840 0.150 0.000 0.759 64 L CB -0.355 41.895 42.059 0.318 0.000 0.903 64 L HN 0.238 nan 8.230 nan 0.000 0.435 65 K N 1.004 121.247 120.400 -0.263 0.000 1.991 65 K HA -0.241 4.078 4.320 -0.001 0.000 0.212 65 K C 1.973 178.233 176.600 -0.567 0.000 1.049 65 K CA 2.106 57.788 56.287 -1.008 0.000 0.932 65 K CB 0.015 31.919 32.500 -0.993 0.000 0.717 65 K HN 0.492 nan 8.250 nan 0.000 0.441 66 E N -0.605 119.410 120.200 -0.308 0.000 2.442 66 E HA 0.010 4.360 4.350 -0.001 0.000 0.195 66 E C 1.566 178.092 176.600 -0.123 0.000 1.030 66 E CA 0.579 56.857 56.400 -0.203 0.000 0.869 66 E CB 0.162 29.772 29.700 -0.151 0.000 0.857 66 E HN 0.315 nan 8.360 nan 0.000 0.505 67 A N 1.414 124.180 122.820 -0.091 0.000 1.872 67 A HA -0.047 4.272 4.320 -0.001 0.000 0.214 67 A C 2.430 179.997 177.584 -0.028 0.000 1.187 67 A CA 1.222 53.236 52.037 -0.039 0.000 0.614 67 A CB -0.746 18.251 19.000 -0.005 0.000 0.826 67 A HN 0.173 nan 8.150 nan 0.000 0.442 68 V N 0.279 120.176 119.914 -0.028 0.000 2.343 68 V HA -0.276 3.843 4.120 -0.001 0.000 0.247 68 V C 2.542 178.621 176.094 -0.025 0.000 1.051 68 V CA 2.463 64.769 62.300 0.010 0.000 1.036 68 V CB -0.665 31.216 31.823 0.096 0.000 0.654 68 V HN 0.645 nan 8.190 nan 0.000 0.451 69 K N -0.055 120.286 120.400 -0.099 0.000 2.025 69 K HA -0.206 4.113 4.320 -0.001 0.000 0.207 69 K C 2.193 178.764 176.600 -0.048 0.000 1.049 69 K CA 1.743 57.977 56.287 -0.088 0.000 0.933 69 K CB -0.151 32.257 32.500 -0.153 0.000 0.714 69 K HN 0.535 nan 8.250 nan 0.000 0.438 70 E N 0.398 120.566 120.200 -0.052 0.000 2.070 70 E HA -0.268 4.081 4.350 -0.001 0.000 0.197 70 E C 2.012 178.606 176.600 -0.009 0.000 1.004 70 E CA 1.586 57.968 56.400 -0.031 0.000 0.805 70 E CB 0.002 29.683 29.700 -0.031 0.000 0.744 70 E HN 0.222 nan 8.360 nan 0.000 0.451 71 K N 0.728 121.127 120.400 -0.002 0.000 2.026 71 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 71 K C 2.125 178.742 176.600 0.027 0.000 1.048 71 K CA 1.054 57.349 56.287 0.014 0.000 0.929 71 K CB -0.040 32.472 32.500 0.021 0.000 0.713 71 K HN 0.045 nan 8.250 nan 0.000 0.439 72 L N 0.204 121.449 121.223 0.037 0.000 2.027 72 L HA -0.155 4.185 4.340 -0.001 0.000 0.206 72 L C 2.340 179.256 176.870 0.076 0.000 1.074 72 L CA 0.756 55.636 54.840 0.067 0.000 0.745 72 L CB -0.329 41.778 42.059 0.081 0.000 0.898 72 L HN 0.040 nan 8.230 nan 0.000 0.433 73 V N 0.161 120.104 119.914 0.049 0.000 2.427 73 V HA -0.183 3.937 4.120 -0.001 0.000 0.248 73 V C 2.606 178.720 176.094 0.033 0.000 1.051 73 V CA 1.909 64.234 62.300 0.041 0.000 1.048 73 V CB -1.212 30.612 31.823 0.003 0.000 0.666 73 V HN 0.566 nan 8.190 nan 0.000 0.456 74 G N 0.883 109.695 108.800 0.020 0.000 2.433 74 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.216 74 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.216 74 G C 1.601 176.513 174.900 0.020 0.000 1.186 74 G CA 1.343 46.451 45.100 0.014 0.000 0.779 74 G HN 0.601 nan 8.290 nan 0.000 0.543 75 M N -0.410 119.207 119.600 0.027 0.000 2.296 75 M HA 0.233 4.712 4.480 -0.001 0.000 0.265 75 M C 2.030 178.343 176.300 0.022 0.000 1.064 75 M CA 1.348 56.661 55.300 0.022 0.000 1.109 75 M CB -0.430 32.184 32.600 0.024 0.000 1.396 75 M HN 0.090 nan 8.290 nan 0.000 0.430 76 L N 0.717 121.973 121.223 0.055 0.000 2.610 76 L HA 0.095 4.434 4.340 -0.001 0.000 0.232 76 L C 0.065 176.985 176.870 0.082 0.000 1.149 76 L CA 0.411 55.296 54.840 0.076 0.000 0.872 76 L CB -0.292 41.882 42.059 0.192 0.000 0.992 76 L HN 0.383 nan 8.230 nan 0.000 0.447 77 E N 0.982 121.209 120.200 0.045 0.000 2.683 77 E HA 0.226 4.576 4.350 -0.001 0.000 0.224 77 E C -2.077 174.524 176.600 0.001 0.000 1.046 77 E CA -1.598 54.816 56.400 0.024 0.000 0.811 77 E CB 0.735 30.447 29.700 0.020 0.000 1.296 77 E HN 0.073 nan 8.360 nan 0.000 0.421 97 P HA 0.080 nan 4.420 nan 0.000 0.268 97 P C -0.633 176.766 177.300 0.164 0.000 1.205 97 P CA -0.559 62.645 63.100 0.173 0.000 0.771 97 P CB 0.629 32.414 31.700 0.142 0.000 0.858 98 V N 3.808 123.868 119.914 0.243 0.000 2.368 98 V HA 0.099 4.218 4.120 -0.001 0.000 0.266 98 V C 0.609 176.982 176.094 0.466 0.000 1.045 98 V CA -0.325 62.084 62.300 0.181 0.000 0.899 98 V CB 0.205 31.919 31.823 -0.182 0.000 1.006 98 V HN 0.568 nan 8.190 nan 0.000 0.470 99 E N 6.301 126.692 120.200 0.317 0.000 2.115 99 E HA 0.447 4.797 4.350 -0.001 0.000 0.282 99 E C -2.710 174.061 176.600 0.283 0.000 0.987 99 E CA -2.041 54.545 56.400 0.310 0.000 0.797 99 E CB 0.842 30.654 29.700 0.188 0.000 1.086 99 E HN 0.412 nan 8.360 nan 0.000 0.397 100 P HA 0.042 nan 4.420 nan 0.000 0.271 100 P C 0.002 177.343 177.300 0.069 0.000 1.216 100 P CA -0.300 62.903 63.100 0.173 0.000 0.776 100 P CB 0.765 32.436 31.700 -0.048 0.000 0.881 101 K N 0.700 121.134 120.400 0.056 0.000 2.432 101 K HA 0.156 4.476 4.320 -0.001 0.000 0.196 101 K C 1.166 177.752 176.600 -0.024 0.000 1.038 101 K CA 0.525 56.827 56.287 0.026 0.000 0.986 101 K CB 0.044 32.569 32.500 0.042 0.000 0.782 101 K HN 0.661 nan 8.250 nan 0.000 0.485 102 G N -0.523 108.233 108.800 -0.074 0.000 2.846 102 G HA2 0.199 4.159 3.960 -0.001 0.000 0.299 102 G HA3 0.199 4.159 3.960 -0.001 0.000 0.299 102 G C -0.350 174.456 174.900 -0.157 0.000 1.242 102 G CA -0.628 44.413 45.100 -0.099 0.000 0.800 102 G HN -0.106 nan 8.290 nan 0.000 0.538 103 R N -1.359 119.044 120.500 -0.161 0.000 2.237 103 R HA 0.265 4.604 4.340 -0.001 0.000 0.195 103 R C -0.025 176.115 176.300 -0.267 0.000 0.956 103 R CA 0.329 56.316 56.100 -0.189 0.000 1.029 103 R CB 0.679 30.907 30.300 -0.121 0.000 0.972 103 R HN 0.178 nan 8.270 nan 0.000 0.493 104 V N 2.099 121.856 119.914 -0.261 0.000 2.417 104 V HA 0.284 4.404 4.120 -0.001 0.000 0.291 104 V C -0.157 175.701 176.094 -0.394 0.000 1.024 104 V CA -0.746 61.376 62.300 -0.297 0.000 0.861 104 V CB 2.064 33.773 31.823 -0.189 0.000 0.985 104 V HN -0.188 nan 8.190 nan 0.000 0.436 105 V N 6.098 125.688 119.914 -0.541 0.000 2.384 105 V HA 0.416 4.536 4.120 -0.001 0.000 0.287 105 V C -0.317 175.581 176.094 -0.327 0.000 1.020 105 V CA -0.553 61.390 62.300 -0.595 0.000 0.850 105 V CB 1.591 32.882 31.823 -0.888 0.000 0.987 105 V HN 0.682 nan 8.190 nan 0.000 0.436 106 L N 7.240 128.309 121.223 -0.257 0.000 2.257 106 L HA 0.582 4.921 4.340 -0.001 0.000 0.290 106 L C -0.308 176.525 176.870 -0.061 0.000 1.044 106 L CA 0.269 55.040 54.840 -0.114 0.000 0.810 106 L CB 1.407 43.421 42.059 -0.074 0.000 1.193 106 L HN 0.451 nan 8.230 nan 0.000 0.425 107 V N 6.372 126.283 119.914 -0.004 0.000 2.370 107 V HA 0.641 4.761 4.120 -0.001 0.000 0.279 107 V C -0.071 176.017 176.094 -0.010 0.000 1.029 107 V CA -0.371 61.947 62.300 0.030 0.000 0.870 107 V CB 1.434 33.287 31.823 0.050 0.000 0.984 107 V HN 0.672 nan 8.190 nan 0.000 0.451 108 V N 1.977 121.855 119.914 -0.060 0.000 3.102 108 V HA 1.165 5.284 4.120 -0.001 0.000 0.312 108 V C -0.035 175.806 176.094 -0.421 0.000 1.135 108 V CA -0.072 62.124 62.300 -0.174 0.000 1.022 108 V CB 1.708 33.463 31.823 -0.113 0.000 1.056 108 V HN 1.409 nan 8.190 nan 0.000 0.436 109 G N 0.295 108.712 108.800 -0.638 0.000 2.350 109 G HA2 0.569 4.528 3.960 -0.001 0.000 0.304 109 G HA3 0.569 4.528 3.960 -0.001 0.000 0.304 109 G C -0.832 173.964 174.900 -0.174 0.000 1.421 109 G CA 0.042 44.731 45.100 -0.684 0.000 0.934 109 G HN 2.115 nan 8.290 nan 0.000 0.632 110 V N -1.029 118.887 119.914 0.003 0.000 3.385 110 V HA 0.609 4.728 4.120 -0.001 0.000 0.301 110 V C 0.594 176.745 176.094 0.095 0.000 1.082 110 V CA -0.803 61.607 62.300 0.183 0.000 1.085 110 V CB 0.651 32.621 31.823 0.245 0.000 1.152 110 V HN 0.743 nan 8.190 nan 0.000 0.465 111 N N 1.173 119.935 118.700 0.104 0.000 2.454 111 N HA 0.455 5.194 4.740 -0.001 0.000 0.260 111 N C 1.034 176.580 175.510 0.060 0.000 1.218 111 N CA 1.136 54.234 53.050 0.079 0.000 0.904 111 N CB 0.620 39.158 38.487 0.085 0.000 1.065 111 N HN 1.474 nan 8.380 nan 0.000 0.462 112 G N -0.296 108.533 108.800 0.049 0.000 2.179 112 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.260 112 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.260 112 G C 0.824 175.738 174.900 0.024 0.000 0.977 112 G CA 0.468 45.592 45.100 0.039 0.000 0.641 112 G HN 0.700 nan 8.290 nan 0.000 0.533 113 V N -2.386 117.534 119.914 0.011 0.000 2.809 113 V HA 0.505 4.625 4.120 -0.001 0.000 0.256 113 V C 1.919 178.001 176.094 -0.020 0.000 1.080 113 V CA 1.922 64.217 62.300 -0.008 0.000 1.102 113 V CB -0.167 31.638 31.823 -0.030 0.000 0.705 113 V HN 2.252 nan 8.190 nan 0.000 0.475 114 G N -0.180 108.607 108.800 -0.022 0.000 2.148 114 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.120 114 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.120 114 G C 0.493 175.352 174.900 -0.068 0.000 1.034 114 G CA 0.182 45.261 45.100 -0.036 0.000 0.710 114 G HN 0.447 nan 8.290 nan 0.000 0.495 115 K N -0.105 120.259 120.400 -0.060 0.000 2.032 115 K HA -0.084 4.236 4.320 -0.001 0.000 0.209 115 K C 2.558 179.089 176.600 -0.116 0.000 1.048 115 K CA 2.035 58.276 56.287 -0.077 0.000 0.927 115 K CB -0.266 32.202 32.500 -0.053 0.000 0.712 115 K HN 0.306 nan 8.250 nan 0.000 0.441 116 T N 0.595 115.098 114.554 -0.084 0.000 2.737 116 T HA -0.106 4.243 4.350 -0.001 0.000 0.265 116 T C 1.961 176.521 174.700 -0.233 0.000 1.038 116 T CA 1.779 63.816 62.100 -0.105 0.000 1.144 116 T CB -0.366 68.513 68.868 0.019 0.000 0.866 116 T HN 0.281 nan 8.240 nan 0.000 0.434 117 T N 1.811 116.252 114.554 -0.188 0.000 2.788 117 T HA -0.106 4.243 4.350 -0.001 0.000 0.268 117 T C 2.240 176.658 174.700 -0.471 0.000 1.044 117 T CA 1.539 63.423 62.100 -0.360 0.000 1.139 117 T CB -0.660 68.131 68.868 -0.128 0.000 0.867 117 T HN 0.379 nan 8.240 nan 0.000 0.454 118 T N 1.968 116.327 114.554 -0.325 0.000 2.821 118 T HA 0.082 4.432 4.350 -0.001 0.000 0.267 118 T C 1.958 176.397 174.700 -0.435 0.000 1.046 118 T CA 0.715 62.618 62.100 -0.329 0.000 1.139 118 T CB -0.352 68.388 68.868 -0.213 0.000 0.871 118 T HN 0.332 nan 8.240 nan 0.000 0.454 119 I N 1.254 121.537 120.570 -0.478 0.000 2.226 119 I HA -0.176 3.994 4.170 -0.001 0.000 0.245 119 I C 2.880 178.491 176.117 -0.844 0.000 1.100 119 I CA 0.960 61.845 61.300 -0.691 0.000 1.374 119 I CB -0.439 37.155 38.000 -0.676 0.000 1.057 119 I HN 0.193 nan 8.210 nan 0.000 0.413 120 A N 1.007 123.354 122.820 -0.789 0.000 1.883 120 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 120 A C 2.292 179.621 177.584 -0.424 0.000 1.186 120 A CA 1.867 53.527 52.037 -0.628 0.000 0.624 120 A CB -0.492 17.662 19.000 -1.410 0.000 0.822 120 A HN 0.337 nan 8.150 nan 0.000 0.444 121 K N -0.475 119.620 120.400 -0.509 0.000 2.097 121 K HA 0.003 4.322 4.320 -0.001 0.000 0.206 121 K C 1.803 178.221 176.600 -0.303 0.000 1.049 121 K CA 1.255 57.325 56.287 -0.360 0.000 0.933 121 K CB -0.345 31.934 32.500 -0.368 0.000 0.717 121 K HN 0.465 nan 8.250 nan 0.000 0.442 122 L N 0.058 121.030 121.223 -0.418 0.000 2.093 122 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 122 L C 2.517 179.332 176.870 -0.092 0.000 1.085 122 L CA 1.219 55.826 54.840 -0.389 0.000 0.755 122 L CB -0.749 40.842 42.059 -0.780 0.000 0.904 122 L HN 0.345 nan 8.230 nan 0.000 0.435 123 G N 0.028 108.816 108.800 -0.021 0.000 2.446 123 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.217 123 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.217 123 G C 1.684 176.677 174.900 0.156 0.000 1.168 123 G CA 0.870 46.132 45.100 0.269 0.000 0.771 123 G HN 0.194 nan 8.290 nan 0.000 0.551 124 R N -0.158 120.388 120.500 0.076 0.000 2.073 124 R HA -0.128 4.211 4.340 -0.001 0.000 0.234 124 R C 2.191 178.508 176.300 0.028 0.000 1.134 124 R CA 1.612 57.736 56.100 0.040 0.000 0.952 124 R CB -1.345 28.959 30.300 0.006 0.000 0.850 124 R HN 0.420 nan 8.270 nan 0.000 0.433 125 Y N -0.255 119.958 120.300 -0.145 0.000 2.081 125 Y HA -0.287 4.262 4.550 -0.001 0.000 0.280 125 Y C 1.548 177.315 175.900 -0.221 0.000 1.163 125 Y CA 2.237 60.187 58.100 -0.250 0.000 1.135 125 Y CB -0.475 37.701 38.460 -0.473 0.000 0.970 125 Y HN 0.161 nan 8.280 nan 0.000 0.498 126 Y N 0.526 120.899 120.300 0.122 0.000 2.365 126 Y HA -0.141 4.408 4.550 -0.001 0.000 0.293 126 Y C 2.671 178.580 175.900 0.015 0.000 1.119 126 Y CA 1.231 59.384 58.100 0.089 0.000 1.203 126 Y CB -0.742 37.894 38.460 0.294 0.000 1.026 126 Y HN 0.384 nan 8.280 nan 0.000 0.549 127 Q N 0.020 119.906 119.800 0.143 0.000 2.170 127 Q HA -0.187 4.152 4.340 -0.001 0.000 0.203 127 Q C 1.243 177.239 176.000 -0.006 0.000 0.976 127 Q CA 1.660 57.493 55.803 0.050 0.000 0.858 127 Q CB -0.414 28.343 28.738 0.031 0.000 0.907 127 Q HN 0.263 nan 8.270 nan 0.000 0.433 128 N N 0.924 119.594 118.700 -0.049 0.000 2.364 128 N HA -0.044 4.695 4.740 -0.001 0.000 0.183 128 N C 1.245 176.694 175.510 -0.102 0.000 1.022 128 N CA 0.905 53.903 53.050 -0.088 0.000 0.883 128 N CB -0.003 38.403 38.487 -0.136 0.000 0.965 128 N HN 0.355 nan 8.380 nan 0.000 0.438 129 L N -0.799 120.361 121.223 -0.105 0.000 2.629 129 L HA 0.247 4.586 4.340 -0.001 0.000 0.230 129 L C 0.966 177.831 176.870 -0.008 0.000 1.151 129 L CA -0.049 54.751 54.840 -0.066 0.000 0.924 129 L CB -0.237 41.787 42.059 -0.059 0.000 1.137 129 L HN 0.117 nan 8.230 nan 0.000 0.457 130 G N 0.317 109.111 108.800 -0.011 0.000 2.147 130 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.244 130 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.244 130 G C 0.218 175.108 174.900 -0.017 0.000 1.005 130 G CA -0.094 44.996 45.100 -0.017 0.000 0.713 130 G HN 0.237 nan 8.290 nan 0.000 0.515 131 K N 0.015 120.425 120.400 0.016 0.000 2.144 131 K HA 0.381 4.701 4.320 -0.001 0.000 0.270 131 K C 0.331 176.880 176.600 -0.086 0.000 1.005 131 K CA -0.439 55.849 56.287 0.000 0.000 0.932 131 K CB 1.183 33.745 32.500 0.103 0.000 1.021 131 K HN 0.193 nan 8.250 nan 0.000 0.462 132 K N 1.668 121.938 120.400 -0.215 0.000 2.267 132 K HA 0.246 4.565 4.320 -0.001 0.000 0.282 132 K C -0.659 175.712 176.600 -0.381 0.000 1.078 132 K CA -0.336 55.639 56.287 -0.520 0.000 0.903 132 K CB 0.993 32.949 32.500 -0.907 0.000 1.111 132 K HN 0.192 nan 8.250 nan 0.000 0.475 133 V N 4.481 124.301 119.914 -0.156 0.000 2.555 133 V HA 0.480 4.600 4.120 -0.001 0.000 0.302 133 V C -0.319 175.900 176.094 0.208 0.000 1.038 133 V CA -0.900 61.468 62.300 0.114 0.000 0.887 133 V CB 1.673 33.603 31.823 0.177 0.000 0.991 133 V HN 0.773 nan 8.190 nan 0.000 0.434 134 M N 3.869 123.628 119.600 0.265 0.000 2.591 134 M HA 0.712 5.192 4.480 -0.001 0.000 0.306 134 M C -2.052 174.419 176.300 0.284 0.000 1.190 134 M CA -0.406 54.985 55.300 0.153 0.000 0.889 134 M CB 2.235 34.902 32.600 0.111 0.000 1.728 134 M HN 0.491 nan 8.290 nan 0.000 0.458 135 F N 1.523 121.569 119.950 0.160 0.000 2.492 135 F HA 0.554 5.080 4.527 -0.001 0.000 0.327 135 F C -0.186 175.671 175.800 0.095 0.000 1.079 135 F CA -1.771 56.321 58.000 0.154 0.000 0.967 135 F CB 1.613 40.695 39.000 0.137 0.000 1.169 135 F HN 0.561 nan 8.300 nan 0.000 0.472 136 C N 2.651 122.116 119.300 0.276 0.000 2.301 136 C HA 0.801 5.260 4.460 -0.001 0.000 0.323 136 C C 0.330 175.398 174.990 0.130 0.000 1.265 136 C CA -0.594 58.518 59.018 0.157 0.000 1.503 136 C CB -0.630 27.169 27.740 0.099 0.000 2.195 136 C HN 0.886 nan 8.230 nan 0.000 0.477 137 A N 4.526 127.420 122.820 0.125 0.000 3.037 137 A HA 0.442 4.761 4.320 -0.001 0.000 0.272 137 A C 1.384 179.017 177.584 0.083 0.000 1.723 137 A CA 0.457 52.555 52.037 0.101 0.000 1.413 137 A CB -0.575 18.490 19.000 0.109 0.000 1.112 137 A HN 1.374 nan 8.150 nan 0.000 0.606 138 G N 0.251 109.095 108.800 0.073 0.000 2.848 138 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.208 138 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.208 138 G C 0.406 175.352 174.900 0.076 0.000 1.152 138 G CA 0.361 45.503 45.100 0.069 0.000 0.789 138 G HN 0.621 nan 8.290 nan 0.000 0.531 139 D N 1.273 121.723 120.400 0.082 0.000 2.470 139 D HA 0.143 4.783 4.640 -0.001 0.000 0.226 139 D C 1.542 177.913 176.300 0.119 0.000 1.196 139 D CA -0.098 53.967 54.000 0.108 0.000 0.979 139 D CB 0.375 41.238 40.800 0.105 0.000 1.059 139 D HN 0.100 nan 8.370 nan 0.000 0.515 140 T N 0.157 114.792 114.554 0.134 0.000 3.163 140 T HA 0.083 4.433 4.350 -0.001 0.000 0.252 140 T C 1.117 175.913 174.700 0.161 0.000 1.056 140 T CA -0.425 61.747 62.100 0.120 0.000 0.947 140 T CB -0.400 68.528 68.868 0.101 0.000 1.016 140 T HN 0.279 nan 8.240 nan 0.000 0.554 141 F N 1.267 121.233 119.950 0.028 0.000 2.480 141 F HA 0.487 5.014 4.527 -0.000 0.000 0.280 141 F C 0.952 176.767 175.800 0.024 0.000 1.002 141 F CA -0.666 57.349 58.000 0.025 0.000 1.325 141 F CB 0.348 39.364 39.000 0.026 0.000 1.134 141 F HN -0.063 nan 8.300 nan 0.000 0.646 142 R N 1.379 121.930 120.500 0.086 0.000 2.459 142 R HA 0.496 4.835 4.340 -0.001 0.000 0.281 142 R C -0.358 175.910 176.300 -0.053 0.000 1.050 142 R CA -0.070 56.017 56.100 -0.021 0.000 1.055 142 R CB 1.074 31.456 30.300 0.137 0.000 1.045 142 R HN 0.224 nan 8.270 nan 0.000 0.495 143 A N 2.715 125.486 122.820 -0.081 0.000 2.563 143 A HA 0.240 4.560 4.320 -0.001 0.000 0.256 143 A C 1.088 178.666 177.584 -0.010 0.000 1.056 143 A CA 1.033 53.039 52.037 -0.050 0.000 0.775 143 A CB -0.520 18.451 19.000 -0.049 0.000 0.973 143 A HN 1.211 nan 8.150 nan 0.000 0.516 144 A N 1.835 124.653 122.820 -0.004 0.000 2.899 144 A HA -0.117 4.202 4.320 -0.001 0.000 0.257 144 A C 1.969 179.573 177.584 0.034 0.000 1.335 144 A CA 1.817 53.862 52.037 0.013 0.000 0.924 144 A CB -1.912 17.092 19.000 0.007 0.000 1.105 144 A HN 2.344 nan 8.150 nan 0.000 0.765 145 G N -0.893 107.932 108.800 0.043 0.000 2.422 145 G HA2 0.158 4.118 3.960 -0.001 0.000 0.218 145 G HA3 0.158 4.118 3.960 -0.001 0.000 0.218 145 G C 1.488 176.433 174.900 0.074 0.000 1.140 145 G CA 1.476 46.616 45.100 0.067 0.000 0.775 145 G HN 1.523 nan 8.290 nan 0.000 0.545 146 G N -0.024 108.816 108.800 0.067 0.000 2.411 146 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.213 146 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.213 146 G C 1.789 176.736 174.900 0.078 0.000 1.166 146 G CA 1.420 46.565 45.100 0.076 0.000 0.802 146 G HN 0.328 nan 8.290 nan 0.000 0.533 147 T N 0.584 115.172 114.554 0.056 0.000 2.759 147 T HA -0.166 4.184 4.350 -0.001 0.000 0.269 147 T C 2.229 176.960 174.700 0.051 0.000 1.042 147 T CA 1.576 63.703 62.100 0.045 0.000 1.140 147 T CB -0.171 68.710 68.868 0.022 0.000 0.864 147 T HN 0.404 nan 8.240 nan 0.000 0.455 148 Q N 0.069 119.906 119.800 0.063 0.000 2.050 148 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 148 Q C 2.283 178.384 176.000 0.170 0.000 0.980 148 Q CA 1.191 57.039 55.803 0.076 0.000 0.840 148 Q CB -0.214 28.583 28.738 0.098 0.000 0.898 148 Q HN 0.389 nan 8.270 nan 0.000 0.424 149 L N 0.232 121.577 121.223 0.203 0.000 2.109 149 L HA -0.070 4.269 4.340 -0.001 0.000 0.207 149 L C 2.362 179.418 176.870 0.309 0.000 1.086 149 L CA 1.768 56.777 54.840 0.282 0.000 0.760 149 L CB -0.739 41.417 42.059 0.162 0.000 0.910 149 L HN 0.148 nan 8.230 nan 0.000 0.437 150 S N -0.465 115.356 115.700 0.202 0.000 2.365 150 S HA -0.253 4.216 4.470 -0.001 0.000 0.225 150 S C 1.862 176.546 174.600 0.140 0.000 1.039 150 S CA 1.838 60.137 58.200 0.164 0.000 1.033 150 S CB -0.269 62.991 63.200 0.100 0.000 0.887 150 S HN 0.632 nan 8.310 nan 0.000 0.447 151 E N -0.938 119.305 120.200 0.072 0.000 2.153 151 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 151 E C 1.781 178.375 176.600 -0.009 0.000 0.988 151 E CA 1.091 57.476 56.400 -0.025 0.000 0.811 151 E CB -0.216 29.399 29.700 -0.142 0.000 0.746 151 E HN 0.721 nan 8.360 nan 0.000 0.466 152 W N 0.849 122.208 121.300 0.099 0.000 2.409 152 W HA -0.039 4.621 4.660 0.001 0.000 0.299 152 W C 2.568 179.193 176.519 0.177 0.000 1.203 152 W CA 0.828 58.252 57.345 0.133 0.000 1.298 152 W CB -0.405 29.143 29.460 0.147 0.000 1.127 152 W HN 0.128 nan 8.180 nan 0.000 0.528 153 G N 0.615 109.681 108.800 0.444 0.000 2.440 153 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.218 153 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.218 153 G C 1.439 176.420 174.900 0.135 0.000 1.154 153 G CA 1.062 46.310 45.100 0.247 0.000 0.767 153 G HN 0.185 nan 8.290 nan 0.000 0.552 154 K N -0.195 120.277 120.400 0.120 0.000 2.057 154 K HA -0.016 4.303 4.320 -0.001 0.000 0.206 154 K C 2.561 179.204 176.600 0.071 0.000 1.050 154 K CA 0.668 56.996 56.287 0.068 0.000 0.935 154 K CB -0.175 32.349 32.500 0.039 0.000 0.715 154 K HN 0.127 nan 8.250 nan 0.000 0.439 155 R N 1.160 121.720 120.500 0.099 0.000 2.120 155 R HA -0.068 4.272 4.340 -0.001 0.000 0.234 155 R C 1.735 178.113 176.300 0.130 0.000 1.123 155 R CA 1.094 57.257 56.100 0.105 0.000 0.975 155 R CB 0.011 30.388 30.300 0.128 0.000 0.866 155 R HN 0.192 nan 8.270 nan 0.000 0.446 156 L N 0.127 121.443 121.223 0.156 0.000 2.640 156 L HA 0.157 4.496 4.340 -0.001 0.000 0.230 156 L C 0.232 177.130 176.870 0.048 0.000 1.123 156 L CA -0.074 54.837 54.840 0.119 0.000 0.900 156 L CB 0.455 42.608 42.059 0.157 0.000 1.146 156 L HN 0.004 nan 8.230 nan 0.000 0.484 157 S N 0.956 116.680 115.700 0.039 0.000 3.682 157 S HA -0.161 4.309 4.470 -0.001 0.000 0.354 157 S C 0.060 174.649 174.600 -0.018 0.000 1.034 157 S CA 0.545 58.754 58.200 0.015 0.000 1.084 157 S CB -1.705 61.505 63.200 0.017 0.000 0.903 157 S HN 0.334 nan 8.310 nan 0.000 0.470 158 I N 2.313 122.841 120.570 -0.071 0.000 2.406 158 I HA 0.380 4.549 4.170 -0.001 0.000 0.290 158 I C -2.029 173.998 176.117 -0.150 0.000 0.999 158 I CA -2.436 58.751 61.300 -0.189 0.000 1.124 158 I CB 1.933 39.598 38.000 -0.559 0.000 1.289 158 I HN -0.072 nan 8.210 nan 0.000 0.441 159 P HA 0.176 nan 4.420 nan 0.000 0.275 159 P C -0.939 176.353 177.300 -0.014 0.000 1.228 159 P CA -0.182 62.901 63.100 -0.029 0.000 0.786 159 P CB 1.526 33.208 31.700 -0.030 0.000 0.927 160 V N 4.290 124.235 119.914 0.051 0.000 2.483 160 V HA 0.220 4.339 4.120 -0.001 0.000 0.297 160 V C 0.386 176.536 176.094 0.093 0.000 1.027 160 V CA -0.815 61.565 62.300 0.133 0.000 0.855 160 V CB 1.647 33.594 31.823 0.208 0.000 0.995 160 V HN 0.394 nan 8.190 nan 0.000 0.424 161 I N 4.768 125.393 120.570 0.092 0.000 2.436 161 I HA 0.357 4.527 4.170 -0.001 0.000 0.289 161 I C 0.314 176.478 176.117 0.079 0.000 1.083 161 I CA 0.384 61.722 61.300 0.064 0.000 1.372 161 I CB 0.389 38.418 38.000 0.048 0.000 1.408 161 I HN 0.735 nan 8.210 nan 0.000 0.516 162 Q N 3.686 123.524 119.800 0.063 0.000 2.413 162 Q HA 0.763 5.102 4.340 -0.001 0.000 0.276 162 Q C -0.088 175.942 176.000 0.050 0.000 1.099 162 Q CA -0.817 55.024 55.803 0.063 0.000 0.814 162 Q CB 3.026 31.800 28.738 0.061 0.000 1.379 162 Q HN 0.807 nan 8.270 nan 0.000 0.436 163 G N 0.970 109.800 108.800 0.050 0.000 2.630 163 G HA2 0.685 4.644 3.960 -0.001 0.000 0.296 163 G HA3 0.685 4.644 3.960 -0.001 0.000 0.296 163 G C -2.718 172.204 174.900 0.037 0.000 1.285 163 G CA -1.328 43.797 45.100 0.041 0.000 0.958 163 G HN 0.317 nan 8.290 nan 0.000 0.479 164 P HA 0.117 nan 4.420 nan 0.000 0.268 164 P C 0.101 177.417 177.300 0.025 0.000 1.208 164 P CA -0.226 62.888 63.100 0.023 0.000 0.777 164 P CB 0.614 32.325 31.700 0.018 0.000 0.875 165 E N 0.914 121.123 120.200 0.016 0.000 2.502 165 E HA 0.119 4.469 4.350 -0.001 0.000 0.261 165 E C 1.008 177.619 176.600 0.018 0.000 0.974 165 E CA 1.007 57.414 56.400 0.011 0.000 0.936 165 E CB -0.368 29.322 29.700 -0.018 0.000 0.926 165 E HN 0.756 nan 8.360 nan 0.000 0.459 166 G N 3.017 111.841 108.800 0.040 0.000 2.175 166 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.244 166 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.244 166 G C 0.404 175.339 174.900 0.058 0.000 0.982 166 G CA 0.498 45.631 45.100 0.056 0.000 0.641 166 G HN 0.808 nan 8.290 nan 0.000 0.527 167 T N -0.440 114.146 114.554 0.052 0.000 2.900 167 T HA 0.407 4.756 4.350 -0.001 0.000 0.307 167 T C 0.256 174.989 174.700 0.056 0.000 1.065 167 T CA 0.577 62.706 62.100 0.047 0.000 1.105 167 T CB 1.346 70.240 68.868 0.043 0.000 0.979 167 T HN 0.344 nan 8.240 nan 0.000 0.544 168 D N 4.084 124.510 120.400 0.044 0.000 2.382 168 D HA 0.170 4.809 4.640 -0.001 0.000 0.259 168 D C -0.933 175.395 176.300 0.047 0.000 1.224 168 D CA -2.066 51.959 54.000 0.041 0.000 0.894 168 D CB 1.154 41.968 40.800 0.024 0.000 1.127 168 D HN 0.343 nan 8.370 nan 0.000 0.487 169 P HA -0.135 nan 4.420 nan 0.000 0.219 169 P C 0.924 178.256 177.300 0.053 0.000 1.150 169 P CA 0.869 64.002 63.100 0.056 0.000 0.814 169 P CB 0.172 31.905 31.700 0.055 0.000 0.787 170 A N 0.807 123.653 122.820 0.042 0.000 1.898 170 A HA 0.018 4.337 4.320 -0.001 0.000 0.216 170 A C 2.512 180.135 177.584 0.065 0.000 1.181 170 A CA 1.941 54.006 52.037 0.045 0.000 0.620 170 A CB -1.499 17.515 19.000 0.024 0.000 0.819 170 A HN 0.219 nan 8.150 nan 0.000 0.442 171 A N -0.691 122.155 122.820 0.043 0.000 1.972 171 A HA 0.004 4.324 4.320 -0.001 0.000 0.219 171 A C 2.111 179.761 177.584 0.110 0.000 1.169 171 A CA 1.658 53.726 52.037 0.050 0.000 0.635 171 A CB -0.517 18.488 19.000 0.009 0.000 0.810 171 A HN 0.586 nan 8.150 nan 0.000 0.446 172 L N -0.373 120.901 121.223 0.085 0.000 2.056 172 L HA 0.014 4.354 4.340 -0.001 0.000 0.207 172 L C 2.706 179.629 176.870 0.087 0.000 1.078 172 L CA 2.006 56.896 54.840 0.083 0.000 0.749 172 L CB -0.759 41.340 42.059 0.067 0.000 0.901 172 L HN 0.329 nan 8.230 nan 0.000 0.433 173 A N -1.214 121.658 122.820 0.086 0.000 1.883 173 A HA -0.322 3.998 4.320 -0.001 0.000 0.217 173 A C 2.308 179.940 177.584 0.080 0.000 1.186 173 A CA 1.997 54.076 52.037 0.070 0.000 0.624 173 A CB -1.322 17.714 19.000 0.059 0.000 0.822 173 A HN 0.626 nan 8.150 nan 0.000 0.444 174 Y N 1.188 121.486 120.300 -0.004 0.000 2.081 174 Y HA -0.308 4.241 4.550 -0.001 0.000 0.280 174 Y C 2.022 177.916 175.900 -0.010 0.000 1.163 174 Y CA 2.419 60.514 58.100 -0.008 0.000 1.135 174 Y CB -0.250 38.206 38.460 -0.006 0.000 0.970 174 Y HN 0.372 nan 8.280 nan 0.000 0.498 175 D N -0.092 120.400 120.400 0.153 0.000 2.144 175 D HA -0.162 4.478 4.640 -0.001 0.000 0.199 175 D C 2.269 178.546 176.300 -0.038 0.000 0.984 175 D CA 1.368 55.397 54.000 0.048 0.000 0.834 175 D CB -0.599 40.265 40.800 0.107 0.000 0.955 175 D HN 0.509 nan 8.370 nan 0.000 0.465 176 A N 0.630 123.440 122.820 -0.015 0.000 1.933 176 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 176 A C 2.536 180.076 177.584 -0.074 0.000 1.175 176 A CA 1.143 53.162 52.037 -0.029 0.000 0.628 176 A CB -0.661 18.345 19.000 0.009 0.000 0.814 176 A HN 0.146 nan 8.150 nan 0.000 0.444 177 V N 0.022 119.872 119.914 -0.107 0.000 2.307 177 V HA -0.251 3.869 4.120 -0.001 0.000 0.245 177 V C 2.709 178.701 176.094 -0.170 0.000 1.045 177 V CA 1.951 64.168 62.300 -0.139 0.000 1.024 177 V CB -0.779 30.946 31.823 -0.163 0.000 0.651 177 V HN 0.548 nan 8.190 nan 0.000 0.449 178 Q N 0.061 119.718 119.800 -0.238 0.000 2.112 178 Q HA -0.230 4.109 4.340 -0.001 0.000 0.206 178 Q C 2.422 178.340 176.000 -0.137 0.000 0.987 178 Q CA 2.108 57.784 55.803 -0.211 0.000 0.858 178 Q CB -0.717 27.869 28.738 -0.254 0.000 0.905 178 Q HN 0.666 nan 8.270 nan 0.000 0.420 179 A N 1.024 123.771 122.820 -0.122 0.000 1.930 179 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 179 A C 2.066 179.557 177.584 -0.156 0.000 1.175 179 A CA 1.535 53.498 52.037 -0.123 0.000 0.627 179 A CB -0.555 18.379 19.000 -0.111 0.000 0.815 179 A HN 0.407 nan 8.150 nan 0.000 0.443 180 M N -0.491 119.028 119.600 -0.135 0.000 2.099 180 M HA -0.166 4.313 4.480 -0.001 0.000 0.262 180 M C 1.907 178.169 176.300 -0.064 0.000 1.067 180 M CA 2.064 57.296 55.300 -0.113 0.000 1.124 180 M CB -0.308 32.257 32.600 -0.058 0.000 1.353 180 M HN 0.353 nan 8.290 nan 0.000 0.410 181 K N 0.457 120.814 120.400 -0.072 0.000 2.063 181 K HA -0.099 4.220 4.320 -0.001 0.000 0.208 181 K C 2.020 178.594 176.600 -0.044 0.000 1.048 181 K CA 1.681 57.936 56.287 -0.053 0.000 0.928 181 K CB -0.361 32.095 32.500 -0.073 0.000 0.713 181 K HN 0.479 nan 8.250 nan 0.000 0.442 182 A N 1.192 123.973 122.820 -0.066 0.000 1.969 182 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 182 A C 1.864 179.420 177.584 -0.047 0.000 1.169 182 A CA 1.156 53.159 52.037 -0.056 0.000 0.635 182 A CB -0.223 18.737 19.000 -0.066 0.000 0.810 182 A HN 0.174 nan 8.150 nan 0.000 0.445 183 R N -1.408 119.046 120.500 -0.076 0.000 2.297 183 R HA 0.142 4.482 4.340 -0.001 0.000 0.197 183 R C 1.155 177.525 176.300 0.117 0.000 0.943 183 R CA 0.528 56.594 56.100 -0.056 0.000 1.038 183 R CB -0.103 29.997 30.300 -0.332 0.000 0.957 183 R HN 0.661 nan 8.270 nan 0.000 0.484 184 G N 1.042 109.899 108.800 0.095 0.000 2.198 184 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.260 184 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.260 184 G C -0.095 174.932 174.900 0.211 0.000 1.025 184 G CA 0.095 45.265 45.100 0.118 0.000 0.769 184 G HN 0.389 nan 8.290 nan 0.000 0.507 185 Y N -0.259 120.019 120.300 -0.037 0.000 2.314 185 Y HA 0.192 4.741 4.550 -0.001 0.000 0.334 185 Y C 1.715 177.586 175.900 -0.050 0.000 1.266 185 Y CA -0.330 57.747 58.100 -0.038 0.000 1.391 185 Y CB 0.658 39.094 38.460 -0.039 0.000 1.306 185 Y HN 0.120 nan 8.280 nan 0.000 0.558 186 D N 1.087 121.482 120.400 -0.009 0.000 2.201 186 D HA 0.079 4.718 4.640 -0.001 0.000 0.209 186 D C -0.323 175.930 176.300 -0.079 0.000 0.961 186 D CA 1.219 55.189 54.000 -0.051 0.000 0.861 186 D CB 0.485 41.236 40.800 -0.080 0.000 0.997 186 D HN 0.281 nan 8.370 nan 0.000 0.486 187 L N 0.693 121.876 121.223 -0.065 0.000 2.422 187 L HA 0.399 4.738 4.340 -0.001 0.000 0.264 187 L C -1.376 175.424 176.870 -0.117 0.000 0.984 187 L CA -0.898 53.827 54.840 -0.193 0.000 0.819 187 L CB 3.058 44.955 42.059 -0.270 0.000 1.330 187 L HN -0.158 nan 8.230 nan 0.000 0.410 188 L N 2.434 123.498 121.223 -0.265 0.000 2.376 188 L HA 0.598 4.937 4.340 -0.001 0.000 0.275 188 L C -1.488 175.187 176.870 -0.325 0.000 0.987 188 L CA 0.121 54.884 54.840 -0.129 0.000 0.828 188 L CB 1.335 43.347 42.059 -0.079 0.000 1.249 188 L HN 0.235 nan 8.230 nan 0.000 0.409 189 F N 5.067 125.088 119.950 0.118 0.000 2.391 189 F HA 0.465 4.992 4.527 -0.001 0.000 0.359 189 F C 0.143 175.948 175.800 0.009 0.000 1.122 189 F CA -0.648 57.371 58.000 0.032 0.000 1.120 189 F CB 1.523 40.543 39.000 0.033 0.000 1.142 189 F HN 0.110 nan 8.300 nan 0.000 0.483 190 V N 3.450 123.415 119.914 0.085 0.000 2.334 190 V HA 0.109 4.229 4.120 -0.001 0.000 0.267 190 V C 0.058 176.174 176.094 0.038 0.000 1.040 190 V CA -0.687 61.644 62.300 0.052 0.000 0.866 190 V CB 0.679 32.508 31.823 0.008 0.000 1.019 190 V HN 0.562 nan 8.190 nan 0.000 0.468 191 D N 3.882 124.298 120.400 0.027 0.000 2.399 191 D HA 0.357 4.997 4.640 -0.001 0.000 0.241 191 D C 0.342 176.658 176.300 0.027 0.000 1.133 191 D CA 0.337 54.340 54.000 0.004 0.000 0.890 191 D CB 1.399 42.192 40.800 -0.012 0.000 1.201 191 D HN 0.722 nan 8.370 nan 0.000 0.432 192 T N -0.883 113.686 114.554 0.026 0.000 2.906 192 T HA 0.739 5.088 4.350 -0.001 0.000 0.295 192 T C -0.246 174.485 174.700 0.052 0.000 1.061 192 T CA -0.981 61.144 62.100 0.042 0.000 1.000 192 T CB 1.353 70.248 68.868 0.044 0.000 1.103 192 T HN 0.405 nan 8.240 nan 0.000 0.486 193 A N 1.178 124.036 122.820 0.065 0.000 2.498 193 A HA 0.597 4.917 4.320 -0.001 0.000 0.239 193 A C 1.077 178.700 177.584 0.065 0.000 1.068 193 A CA 0.002 52.088 52.037 0.082 0.000 0.766 193 A CB -0.705 18.346 19.000 0.085 0.000 1.003 193 A HN 1.419 nan 8.150 nan 0.000 0.497 194 G N 1.069 109.917 108.800 0.081 0.000 2.432 194 G HA2 0.459 4.419 3.960 -0.001 0.000 0.239 194 G HA3 0.459 4.419 3.960 -0.001 0.000 0.239 194 G C 0.188 175.130 174.900 0.071 0.000 1.291 194 G CA -0.185 44.964 45.100 0.082 0.000 0.863 194 G HN 1.129 nan 8.290 nan 0.000 0.560 195 R N 1.913 122.486 120.500 0.123 0.000 2.626 195 R HA 0.389 4.729 4.340 -0.001 0.000 0.274 195 R C -1.239 175.150 176.300 0.148 0.000 1.031 195 R CA -1.056 55.091 56.100 0.078 0.000 0.898 195 R CB 1.161 31.476 30.300 0.025 0.000 1.222 195 R HN 0.359 nan 8.270 nan 0.000 0.455 196 L N 4.447 125.701 121.223 0.050 0.000 2.367 196 L HA 0.156 4.496 4.340 -0.001 0.000 0.275 196 L C 1.846 178.663 176.870 -0.088 0.000 1.129 196 L CA -0.713 54.149 54.840 0.037 0.000 0.839 196 L CB 0.863 42.893 42.059 -0.050 0.000 1.133 196 L HN 0.831 nan 8.230 nan 0.000 0.453 197 H N 1.047 120.064 119.070 -0.088 0.000 2.543 197 H HA -0.106 4.449 4.556 -0.001 0.000 0.286 197 H C 1.484 176.699 175.328 -0.188 0.000 1.037 197 H CA 1.389 57.256 56.048 -0.301 0.000 1.250 197 H CB -0.654 28.959 29.762 -0.250 0.000 1.373 197 H HN 0.752 nan 8.280 nan 0.000 0.580 198 T N -1.298 112.908 114.554 -0.581 0.000 3.067 198 T HA 0.028 4.378 4.350 -0.001 0.000 0.261 198 T C 0.910 175.512 174.700 -0.163 0.000 1.110 198 T CA -0.067 61.833 62.100 -0.333 0.000 1.113 198 T CB -0.020 68.659 68.868 -0.315 0.000 0.917 198 T HN 0.226 nan 8.240 nan 0.000 0.499 199 K N 1.946 122.242 120.400 -0.173 0.000 2.183 199 K HA 0.142 4.462 4.320 -0.001 0.000 0.272 199 K C 0.363 176.891 176.600 -0.121 0.000 1.113 199 K CA -0.351 55.867 56.287 -0.115 0.000 0.949 199 K CB 0.264 32.694 32.500 -0.117 0.000 1.365 199 K HN 0.285 nan 8.250 nan 0.000 0.420 200 H N 2.566 121.575 119.070 -0.102 0.000 2.547 200 H HA -0.061 4.494 4.556 -0.001 0.000 0.272 200 H C 1.371 176.651 175.328 -0.079 0.000 0.989 200 H CA 0.963 56.955 56.048 -0.093 0.000 1.214 200 H CB 0.528 30.244 29.762 -0.077 0.000 1.389 200 H HN 0.601 nan 8.280 nan 0.000 0.577 201 N N 0.752 119.460 118.700 0.013 0.000 2.289 201 N HA -0.138 4.602 4.740 -0.001 0.000 0.184 201 N C 1.838 177.306 175.510 -0.070 0.000 1.016 201 N CA 0.820 53.859 53.050 -0.017 0.000 0.872 201 N CB -0.757 37.714 38.487 -0.026 0.000 0.973 201 N HN 0.373 nan 8.380 nan 0.000 0.433 202 L N -0.833 120.314 121.223 -0.126 0.000 2.470 202 L HA 0.245 4.585 4.340 -0.001 0.000 0.219 202 L C 2.053 178.819 176.870 -0.173 0.000 1.071 202 L CA 0.068 54.817 54.840 -0.151 0.000 0.850 202 L CB -0.114 41.842 42.059 -0.171 0.000 1.040 202 L HN -0.015 nan 8.230 nan 0.000 0.475 203 M N -0.479 118.952 119.600 -0.282 0.000 2.319 203 M HA -0.098 4.381 4.480 -0.001 0.000 0.265 203 M C 1.943 178.107 176.300 -0.226 0.000 1.068 203 M CA 1.313 56.390 55.300 -0.372 0.000 1.118 203 M CB -0.725 31.420 32.600 -0.760 0.000 1.395 203 M HN 0.149 nan 8.290 nan 0.000 0.435 204 E N 0.401 120.519 120.200 -0.137 0.000 2.106 204 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 204 E C 1.848 178.428 176.600 -0.033 0.000 0.984 204 E CA 0.896 57.278 56.400 -0.030 0.000 0.806 204 E CB -0.264 29.450 29.700 0.024 0.000 0.750 204 E HN 0.615 nan 8.360 nan 0.000 0.458 205 E N 0.586 120.757 120.200 -0.049 0.000 2.058 205 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 205 E C 2.162 178.750 176.600 -0.020 0.000 0.997 205 E CA 0.766 57.145 56.400 -0.035 0.000 0.801 205 E CB -0.055 29.614 29.700 -0.053 0.000 0.746 205 E HN 0.054 nan 8.360 nan 0.000 0.450 206 L N 1.516 122.725 121.223 -0.024 0.000 2.042 206 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 206 L C 2.189 179.067 176.870 0.012 0.000 1.076 206 L CA 1.822 56.669 54.840 0.012 0.000 0.749 206 L CB -0.304 41.779 42.059 0.041 0.000 0.893 206 L HN 0.030 nan 8.230 nan 0.000 0.432 207 K N -0.757 119.640 120.400 -0.005 0.000 2.057 207 K HA -0.192 4.128 4.320 -0.001 0.000 0.207 207 K C 2.061 178.665 176.600 0.007 0.000 1.049 207 K CA 1.534 57.822 56.287 0.002 0.000 0.931 207 K CB -0.108 32.392 32.500 0.000 0.000 0.714 207 K HN 0.337 nan 8.250 nan 0.000 0.440 208 K N 0.493 120.895 120.400 0.004 0.000 2.097 208 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 208 K C 2.046 178.656 176.600 0.016 0.000 1.049 208 K CA 1.123 57.413 56.287 0.006 0.000 0.933 208 K CB -0.110 32.391 32.500 0.001 0.000 0.717 208 K HN -0.028 nan 8.250 nan 0.000 0.442 209 V N 1.903 121.828 119.914 0.019 0.000 2.343 209 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 209 V C 2.401 178.512 176.094 0.028 0.000 1.051 209 V CA 1.618 63.936 62.300 0.029 0.000 1.036 209 V CB -0.383 31.457 31.823 0.029 0.000 0.654 209 V HN 0.320 nan 8.190 nan 0.000 0.451 210 K N 0.071 120.483 120.400 0.020 0.000 2.057 210 K HA -0.181 4.138 4.320 -0.001 0.000 0.207 210 K C 2.407 179.017 176.600 0.017 0.000 1.049 210 K CA 1.501 57.796 56.287 0.013 0.000 0.931 210 K CB -0.095 32.411 32.500 0.010 0.000 0.714 210 K HN 0.375 nan 8.250 nan 0.000 0.440 211 R N -0.184 120.328 120.500 0.020 0.000 2.120 211 R HA -0.083 4.257 4.340 -0.001 0.000 0.234 211 R C 2.300 178.631 176.300 0.052 0.000 1.123 211 R CA 1.114 57.230 56.100 0.026 0.000 0.975 211 R CB -0.232 30.078 30.300 0.017 0.000 0.866 211 R HN 0.204 nan 8.270 nan 0.000 0.446 212 A N 1.229 124.088 122.820 0.065 0.000 1.930 212 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 212 A C 2.123 179.813 177.584 0.177 0.000 1.175 212 A CA 0.979 53.094 52.037 0.131 0.000 0.627 212 A CB -0.370 18.698 19.000 0.112 0.000 0.815 212 A HN 0.154 nan 8.150 nan 0.000 0.443 213 I N -0.160 120.459 120.570 0.081 0.000 2.208 213 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 213 I C 2.906 179.030 176.117 0.011 0.000 1.097 213 I CA 1.208 62.523 61.300 0.024 0.000 1.363 213 I CB -0.293 37.700 38.000 -0.013 0.000 1.051 213 I HN 0.364 nan 8.210 nan 0.000 0.413 214 A N 0.358 123.194 122.820 0.025 0.000 1.968 214 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 214 A C 2.246 179.854 177.584 0.040 0.000 1.169 214 A CA 1.570 53.616 52.037 0.016 0.000 0.638 214 A CB -0.338 18.669 19.000 0.013 0.000 0.812 214 A HN 0.246 nan 8.150 nan 0.000 0.446 215 K N 0.281 120.739 120.400 0.096 0.000 2.026 215 K HA 0.021 4.340 4.320 -0.001 0.000 0.208 215 K C 1.975 178.672 176.600 0.162 0.000 1.048 215 K CA 1.592 57.974 56.287 0.158 0.000 0.929 215 K CB -0.456 32.181 32.500 0.228 0.000 0.713 215 K HN 0.306 nan 8.250 nan 0.000 0.439 216 A N -0.268 122.591 122.820 0.064 0.000 1.968 216 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 216 A C 0.376 177.881 177.584 -0.131 0.000 1.169 216 A CA 1.444 53.341 52.037 -0.234 0.000 0.638 216 A CB -0.070 18.574 19.000 -0.592 0.000 0.812 216 A HN 0.413 nan 8.150 nan 0.000 0.446 217 D N -2.510 117.846 120.400 -0.074 0.000 2.478 217 D HA 0.328 4.968 4.640 -0.001 0.000 0.240 217 D C -2.593 173.687 176.300 -0.035 0.000 1.364 217 D CA -1.628 52.336 54.000 -0.060 0.000 0.987 217 D CB 1.581 42.334 40.800 -0.079 0.000 1.328 217 D HN -0.146 nan 8.370 nan 0.000 0.584 218 P HA -0.073 nan 4.420 nan 0.000 0.221 218 P C 0.925 178.214 177.300 -0.017 0.000 1.145 218 P CA 0.749 63.843 63.100 -0.011 0.000 0.795 218 P CB 0.530 32.226 31.700 -0.006 0.000 0.775 219 E N -0.672 119.512 120.200 -0.026 0.000 2.371 219 E HA -0.000 4.349 4.350 -0.001 0.000 0.194 219 E C 0.533 177.110 176.600 -0.039 0.000 1.012 219 E CA 0.802 57.185 56.400 -0.029 0.000 0.860 219 E CB 0.006 29.687 29.700 -0.032 0.000 0.811 219 E HN 0.409 nan 8.360 nan 0.000 0.502 220 E N 0.894 121.067 120.200 -0.046 0.000 2.222 220 E HA 0.330 4.679 4.350 -0.001 0.000 0.267 220 E C -2.358 174.211 176.600 -0.051 0.000 0.963 220 E CA -2.399 53.964 56.400 -0.063 0.000 0.837 220 E CB 1.357 31.008 29.700 -0.081 0.000 1.183 220 E HN -0.080 nan 8.360 nan 0.000 0.403 221 P HA 0.254 nan 4.420 nan 0.000 0.292 221 P C 0.141 177.382 177.300 -0.099 0.000 1.287 221 P CA -0.454 62.583 63.100 -0.105 0.000 0.800 221 P CB 1.103 32.732 31.700 -0.118 0.000 0.945 222 K N 1.067 121.396 120.400 -0.118 0.000 2.459 222 K HA 0.094 4.413 4.320 -0.001 0.000 0.193 222 K C 0.353 176.896 176.600 -0.096 0.000 1.030 222 K CA 0.730 56.966 56.287 -0.084 0.000 1.026 222 K CB 0.473 32.930 32.500 -0.072 0.000 0.809 222 K HN 0.544 nan 8.250 nan 0.000 0.504 223 E N 0.572 120.646 120.200 -0.210 0.000 2.272 223 E HA 0.300 4.649 4.350 -0.001 0.000 0.269 223 E C -1.056 175.337 176.600 -0.345 0.000 0.877 223 E CA -0.713 55.499 56.400 -0.314 0.000 0.755 223 E CB 2.761 32.026 29.700 -0.725 0.000 1.192 223 E HN -0.306 nan 8.360 nan 0.000 0.422 224 V N 2.931 122.755 119.914 -0.150 0.000 2.419 224 V HA 0.312 4.432 4.120 -0.001 0.000 0.287 224 V C -1.166 175.044 176.094 0.194 0.000 1.017 224 V CA -0.860 61.417 62.300 -0.038 0.000 0.844 224 V CB 1.077 32.926 31.823 0.042 0.000 1.011 224 V HN 0.529 nan 8.190 nan 0.000 0.429 225 W N 4.973 126.284 121.300 0.019 0.000 2.417 225 W HA 0.626 5.285 4.660 -0.001 0.000 0.315 225 W C -0.344 176.137 176.519 -0.063 0.000 1.045 225 W CA -1.706 55.639 57.345 0.001 0.000 1.221 225 W CB 1.689 31.176 29.460 0.046 0.000 1.309 225 W HN 0.420 nan 8.180 nan 0.000 0.453 226 L N 4.199 125.486 121.223 0.108 0.000 2.331 226 L HA 0.454 4.794 4.340 -0.001 0.000 0.278 226 L C -0.446 176.372 176.870 -0.088 0.000 1.106 226 L CA -0.118 54.671 54.840 -0.085 0.000 0.824 226 L CB 0.830 42.816 42.059 -0.122 0.000 1.142 226 L HN 0.111 nan 8.230 nan 0.000 0.443 227 V N 6.678 126.507 119.914 -0.140 0.000 2.394 227 V HA 0.421 4.540 4.120 -0.001 0.000 0.282 227 V C -0.184 175.832 176.094 -0.129 0.000 1.031 227 V CA -0.489 61.744 62.300 -0.111 0.000 0.881 227 V CB 1.333 33.104 31.823 -0.087 0.000 0.982 227 V HN 0.628 nan 8.190 nan 0.000 0.451 228 L N 3.972 125.133 121.223 -0.104 0.000 2.362 228 L HA 0.570 4.910 4.340 -0.001 0.000 0.275 228 L C -0.282 176.558 176.870 -0.050 0.000 0.998 228 L CA -0.212 54.579 54.840 -0.081 0.000 0.820 228 L CB 1.916 43.922 42.059 -0.088 0.000 1.270 228 L HN 0.631 nan 8.230 nan 0.000 0.415 229 D N 3.032 123.415 120.400 -0.027 0.000 2.348 229 D HA 0.208 4.847 4.640 -0.001 0.000 0.253 229 D C 0.842 177.146 176.300 0.007 0.000 1.161 229 D CA 0.408 54.404 54.000 -0.006 0.000 0.876 229 D CB 2.088 42.891 40.800 0.004 0.000 1.160 229 D HN 0.681 nan 8.370 nan 0.000 0.459 230 A N 3.719 126.551 122.820 0.021 0.000 2.024 230 A HA -0.139 4.180 4.320 -0.001 0.000 0.220 230 A C 2.155 179.764 177.584 0.042 0.000 1.164 230 A CA 1.089 53.153 52.037 0.045 0.000 0.643 230 A CB -0.401 18.639 19.000 0.068 0.000 0.806 230 A HN 0.507 nan 8.150 nan 0.000 0.451 231 V N 0.519 120.452 119.914 0.031 0.000 2.913 231 V HA -0.075 4.045 4.120 -0.001 0.000 0.260 231 V C 0.991 177.102 176.094 0.027 0.000 1.098 231 V CA 1.581 63.898 62.300 0.028 0.000 1.121 231 V CB -0.947 30.891 31.823 0.025 0.000 0.714 231 V HN 0.546 nan 8.190 nan 0.000 0.487 232 T N 1.076 115.646 114.554 0.026 0.000 2.934 232 T HA 0.327 4.677 4.350 -0.001 0.000 0.306 232 T C 0.659 175.375 174.700 0.026 0.000 1.042 232 T CA 0.443 62.558 62.100 0.025 0.000 1.145 232 T CB 1.038 69.916 68.868 0.017 0.000 0.982 232 T HN 0.571 nan 8.240 nan 0.000 0.544 233 G N 1.299 110.115 108.800 0.027 0.000 2.783 233 G HA2 0.104 4.064 3.960 -0.001 0.000 0.182 233 G HA3 0.104 4.064 3.960 -0.001 0.000 0.182 233 G C 0.899 175.813 174.900 0.023 0.000 1.516 233 G CA -0.320 44.796 45.100 0.026 0.000 1.079 233 G HN 0.547 nan 8.290 nan 0.000 0.573 234 Q N 0.140 119.954 119.800 0.024 0.000 2.291 234 Q HA -0.070 4.270 4.340 -0.001 0.000 0.205 234 Q C 2.108 178.118 176.000 0.018 0.000 0.970 234 Q CA 0.469 56.284 55.803 0.020 0.000 0.876 234 Q CB -0.551 28.201 28.738 0.023 0.000 0.935 234 Q HN 0.650 nan 8.270 nan 0.000 0.455 235 N N 0.358 119.074 118.700 0.027 0.000 2.272 235 N HA -0.144 4.595 4.740 -0.001 0.000 0.185 235 N C 1.720 177.216 175.510 -0.024 0.000 1.014 235 N CA 0.991 54.058 53.050 0.029 0.000 0.870 235 N CB 0.027 38.556 38.487 0.072 0.000 0.975 235 N HN 0.295 nan 8.380 nan 0.000 0.433 236 G N 1.603 110.393 108.800 -0.017 0.000 2.442 236 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.219 236 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.219 236 G C 1.498 176.366 174.900 -0.054 0.000 1.141 236 G CA 0.571 45.649 45.100 -0.037 0.000 0.763 236 G HN 0.310 nan 8.290 nan 0.000 0.554 237 L N 0.598 121.799 121.223 -0.037 0.000 2.046 237 L HA 0.012 4.351 4.340 -0.001 0.000 0.208 237 L C 2.603 179.447 176.870 -0.044 0.000 1.077 237 L CA 2.562 57.382 54.840 -0.033 0.000 0.747 237 L CB -0.572 41.479 42.059 -0.014 0.000 0.896 237 L HN 0.275 nan 8.230 nan 0.000 0.432 238 E N -0.564 119.599 120.200 -0.061 0.000 2.077 238 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 238 E C 2.171 178.609 176.600 -0.269 0.000 0.989 238 E CA 1.553 57.899 56.400 -0.090 0.000 0.800 238 E CB -0.195 29.497 29.700 -0.014 0.000 0.746 238 E HN 0.642 nan 8.360 nan 0.000 0.452 239 Q N -0.273 119.266 119.800 -0.435 0.000 2.014 239 Q HA -0.222 4.117 4.340 -0.001 0.000 0.207 239 Q C 2.258 178.296 176.000 0.064 0.000 0.993 239 Q CA 1.858 57.462 55.803 -0.331 0.000 0.850 239 Q CB -0.390 28.261 28.738 -0.144 0.000 0.916 239 Q HN 0.396 nan 8.270 nan 0.000 0.417 240 A N 1.321 124.152 122.820 0.018 0.000 1.883 240 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 240 A C 1.951 179.599 177.584 0.106 0.000 1.186 240 A CA 1.757 53.829 52.037 0.058 0.000 0.624 240 A CB -0.421 18.564 19.000 -0.025 0.000 0.822 240 A HN 0.218 nan 8.150 nan 0.000 0.444 241 K N -0.459 119.976 120.400 0.057 0.000 2.032 241 K HA -0.153 4.166 4.320 -0.001 0.000 0.209 241 K C 2.050 178.726 176.600 0.126 0.000 1.048 241 K CA 1.578 57.920 56.287 0.091 0.000 0.927 241 K CB -0.127 32.406 32.500 0.055 0.000 0.712 241 K HN 0.244 nan 8.250 nan 0.000 0.441 242 K N 0.048 120.495 120.400 0.078 0.000 2.116 242 K HA -0.035 4.284 4.320 -0.001 0.000 0.203 242 K C 2.092 178.666 176.600 -0.043 0.000 1.052 242 K CA 1.154 57.453 56.287 0.019 0.000 0.952 242 K CB -0.222 32.283 32.500 0.008 0.000 0.729 242 K HN 0.084 nan 8.250 nan 0.000 0.446 243 F N 0.467 120.447 119.950 0.050 0.000 2.146 243 F HA -0.155 4.372 4.527 -0.001 0.000 0.298 243 F C 2.599 178.449 175.800 0.083 0.000 1.096 243 F CA 1.425 59.454 58.000 0.048 0.000 1.275 243 F CB -0.583 38.440 39.000 0.038 0.000 1.008 243 F HN 0.213 nan 8.300 nan 0.000 0.480 244 H N 0.231 119.407 119.070 0.177 0.000 2.319 244 H HA -0.171 4.385 4.556 -0.001 0.000 0.299 244 H C 2.298 177.670 175.328 0.072 0.000 1.092 244 H CA 2.180 58.291 56.048 0.105 0.000 1.302 244 H CB -0.321 29.485 29.762 0.072 0.000 1.373 244 H HN 0.280 nan 8.280 nan 0.000 0.497 245 E N -0.131 120.097 120.200 0.046 0.000 2.097 245 E HA -0.232 4.117 4.350 -0.001 0.000 0.196 245 E C 2.203 178.786 176.600 -0.029 0.000 1.000 245 E CA 1.206 57.594 56.400 -0.020 0.000 0.804 245 E CB -0.234 29.492 29.700 0.043 0.000 0.740 245 E HN 0.585 nan 8.360 nan 0.000 0.454 246 A N 0.354 123.169 122.820 -0.009 0.000 1.854 246 A HA -0.104 4.216 4.320 -0.001 0.000 0.214 246 A C 2.115 179.697 177.584 -0.004 0.000 1.192 246 A CA 2.044 54.069 52.037 -0.019 0.000 0.611 246 A CB -0.112 18.831 19.000 -0.095 0.000 0.832 246 A HN 0.305 nan 8.150 nan 0.000 0.442 247 V N -5.083 114.846 119.914 0.025 0.000 3.398 247 V HA 0.571 4.690 4.120 -0.001 0.000 0.298 247 V C 0.872 176.976 176.094 0.017 0.000 1.496 247 V CA 0.118 62.438 62.300 0.033 0.000 1.044 247 V CB -0.774 31.096 31.823 0.079 0.000 0.880 247 V HN 1.696 nan 8.190 nan 0.000 0.443 248 G N 2.078 110.859 108.800 -0.033 0.000 2.684 248 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.229 248 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.229 248 G C -0.550 174.431 174.900 0.136 0.000 0.927 248 G CA 0.163 45.217 45.100 -0.077 0.000 1.147 248 G HN 0.612 nan 8.290 nan 0.000 0.402 249 L N 1.502 122.948 121.223 0.372 0.000 2.417 249 L HA 0.588 4.927 4.340 -0.001 0.000 0.268 249 L C 1.794 178.814 176.870 0.251 0.000 1.158 249 L CA 0.076 55.093 54.840 0.296 0.000 0.819 249 L CB 1.193 43.409 42.059 0.262 0.000 1.112 249 L HN 0.740 nan 8.230 nan 0.000 0.458 250 T N -2.475 112.227 114.554 0.246 0.000 3.040 250 T HA 0.457 4.807 4.350 -0.001 0.000 0.266 250 T C 0.403 175.246 174.700 0.239 0.000 1.005 250 T CA 0.115 62.355 62.100 0.233 0.000 0.906 250 T CB 0.507 69.518 68.868 0.238 0.000 1.082 250 T HN 0.803 nan 8.240 nan 0.000 0.531 251 G N 0.146 109.083 108.800 0.228 0.000 2.466 251 G HA2 0.510 4.470 3.960 -0.001 0.000 0.291 251 G HA3 0.510 4.470 3.960 -0.001 0.000 0.291 251 G C -2.161 172.671 174.900 -0.113 0.000 1.460 251 G CA -0.551 44.512 45.100 -0.062 0.000 0.791 251 G HN 0.294 nan 8.290 nan 0.000 0.505 252 V N 0.572 120.316 119.914 -0.282 0.000 2.656 252 V HA 0.624 4.744 4.120 -0.001 0.000 0.307 252 V C -0.325 175.583 176.094 -0.311 0.000 1.051 252 V CA -0.664 61.491 62.300 -0.242 0.000 0.893 252 V CB 1.831 33.504 31.823 -0.251 0.000 0.999 252 V HN 0.683 nan 8.190 nan 0.000 0.426 253 I N 3.749 124.198 120.570 -0.201 0.000 2.406 253 I HA 0.486 4.656 4.170 -0.001 0.000 0.290 253 I C -0.570 175.464 176.117 -0.139 0.000 0.999 253 I CA -0.878 60.325 61.300 -0.161 0.000 1.124 253 I CB 2.056 40.008 38.000 -0.080 0.000 1.289 253 I HN 0.396 nan 8.210 nan 0.000 0.441 254 V N 6.872 126.704 119.914 -0.136 0.000 2.370 254 V HA 0.492 4.612 4.120 -0.001 0.000 0.279 254 V C 0.305 176.376 176.094 -0.037 0.000 1.029 254 V CA -0.004 62.242 62.300 -0.091 0.000 0.870 254 V CB 1.689 33.450 31.823 -0.103 0.000 0.984 254 V HN 0.908 nan 8.190 nan 0.000 0.451 255 T N 2.917 117.453 114.554 -0.031 0.000 2.936 255 T HA 0.525 4.875 4.350 -0.001 0.000 0.282 255 T C 0.235 174.939 174.700 0.006 0.000 1.003 255 T CA -0.403 61.684 62.100 -0.020 0.000 1.005 255 T CB 1.213 70.059 68.868 -0.036 0.000 1.097 255 T HN 0.835 nan 8.240 nan 0.000 0.532 256 K N -0.640 119.765 120.400 0.009 0.000 3.160 256 K HA -0.137 4.182 4.320 -0.001 0.000 0.280 256 K C 0.437 177.058 176.600 0.035 0.000 1.154 256 K CA 0.345 56.644 56.287 0.020 0.000 0.822 256 K CB -1.726 30.784 32.500 0.018 0.000 1.239 256 K HN 0.418 nan 8.250 nan 0.000 0.489 257 L N 1.552 122.804 121.223 0.049 0.000 2.552 257 L HA -0.043 4.297 4.340 -0.001 0.000 0.227 257 L C 1.851 178.752 176.870 0.052 0.000 1.146 257 L CA 1.590 56.473 54.840 0.072 0.000 0.858 257 L CB -0.036 42.096 42.059 0.121 0.000 0.969 257 L HN 0.277 nan 8.230 nan 0.000 0.451 258 D N -1.605 118.817 120.400 0.037 0.000 2.348 258 D HA -0.046 4.593 4.640 -0.001 0.000 0.216 258 D C 1.187 177.501 176.300 0.023 0.000 0.970 258 D CA 0.660 54.676 54.000 0.028 0.000 0.889 258 D CB -0.296 40.518 40.800 0.024 0.000 0.912 258 D HN 0.282 nan 8.370 nan 0.000 0.524 259 G N 0.664 109.478 108.800 0.024 0.000 2.553 259 G HA2 0.212 4.172 3.960 -0.001 0.000 0.278 259 G HA3 0.212 4.172 3.960 -0.001 0.000 0.278 259 G C 1.180 176.089 174.900 0.015 0.000 1.349 259 G CA 0.551 45.663 45.100 0.020 0.000 1.037 259 G HN 0.189 nan 8.290 nan 0.000 0.508 260 T N -2.387 112.173 114.554 0.012 0.000 3.055 260 T HA 0.347 4.697 4.350 -0.001 0.000 0.265 260 T C 1.268 175.970 174.700 0.003 0.000 1.111 260 T CA 0.733 62.836 62.100 0.005 0.000 1.118 260 T CB -0.164 68.706 68.868 0.004 0.000 0.909 260 T HN 0.820 nan 8.240 nan 0.000 0.501 261 A N 1.621 124.448 122.820 0.012 0.000 2.425 261 A HA 0.434 4.753 4.320 -0.001 0.000 0.242 261 A C 1.281 178.874 177.584 0.015 0.000 1.077 261 A CA -0.535 51.512 52.037 0.016 0.000 0.781 261 A CB 0.450 19.467 19.000 0.028 0.000 1.020 261 A HN 0.180 nan 8.150 nan 0.000 0.494 262 K N 0.962 121.365 120.400 0.006 0.000 2.352 262 K HA 0.162 4.481 4.320 -0.001 0.000 0.194 262 K C 1.113 177.751 176.600 0.065 0.000 1.038 262 K CA 0.879 57.144 56.287 -0.037 0.000 1.023 262 K CB 0.101 32.545 32.500 -0.093 0.000 0.840 262 K HN 1.669 nan 8.250 nan 0.000 0.519 263 G N 1.230 110.110 108.800 0.133 0.000 2.182 263 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.248 263 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.248 263 G C 0.890 175.964 174.900 0.291 0.000 1.042 263 G CA 0.336 45.575 45.100 0.231 0.000 0.775 263 G HN 0.398 nan 8.290 nan 0.000 0.501 264 G N -0.878 108.026 108.800 0.172 0.000 2.471 264 G HA2 0.078 4.037 3.960 -0.001 0.000 0.219 264 G HA3 0.078 4.037 3.960 -0.001 0.000 0.219 264 G C 1.655 176.630 174.900 0.124 0.000 1.125 264 G CA 1.538 46.735 45.100 0.162 0.000 0.775 264 G HN 1.176 nan 8.290 nan 0.000 0.548 265 V N 0.690 120.652 119.914 0.081 0.000 3.078 265 V HA 0.026 4.145 4.120 -0.001 0.000 0.265 265 V C 2.639 178.739 176.094 0.011 0.000 1.122 265 V CA 0.853 63.176 62.300 0.037 0.000 1.141 265 V CB -0.244 31.590 31.823 0.018 0.000 0.735 265 V HN 0.432 nan 8.190 nan 0.000 0.498 266 L N -0.735 120.496 121.223 0.013 0.000 2.127 266 L HA -0.209 4.131 4.340 -0.001 0.000 0.211 266 L C 2.284 179.122 176.870 -0.053 0.000 1.089 266 L CA 1.842 56.634 54.840 -0.081 0.000 0.757 266 L CB -0.456 41.482 42.059 -0.202 0.000 0.899 266 L HN 0.323 nan 8.230 nan 0.000 0.434 267 I N 0.270 120.861 120.570 0.036 0.000 2.076 267 I HA -0.229 3.940 4.170 -0.001 0.000 0.237 267 I C -0.228 175.893 176.117 0.007 0.000 1.059 267 I CA 1.614 62.940 61.300 0.043 0.000 1.317 267 I CB -1.671 36.384 38.000 0.092 0.000 1.037 267 I HN 0.224 nan 8.210 nan 0.000 0.398 268 P HA -0.130 nan 4.420 nan 0.000 0.220 268 P C 1.867 179.150 177.300 -0.029 0.000 1.148 268 P CA 1.610 64.707 63.100 -0.005 0.000 0.803 268 P CB -0.087 31.614 31.700 0.003 0.000 0.782 269 I N -0.511 120.031 120.570 -0.047 0.000 2.179 269 I HA -0.191 3.978 4.170 -0.001 0.000 0.242 269 I C 2.415 178.473 176.117 -0.099 0.000 1.088 269 I CA 1.362 62.615 61.300 -0.078 0.000 1.357 269 I CB -0.653 37.288 38.000 -0.099 0.000 1.051 269 I HN -0.190 nan 8.210 nan 0.000 0.409 270 V N 0.372 120.225 119.914 -0.102 0.000 2.548 270 V HA -0.196 3.924 4.120 -0.001 0.000 0.249 270 V C 2.526 178.579 176.094 -0.068 0.000 1.055 270 V CA 1.471 63.707 62.300 -0.106 0.000 1.065 270 V CB -0.805 30.945 31.823 -0.122 0.000 0.681 270 V HN 0.360 nan 8.190 nan 0.000 0.462 271 R N 0.114 120.588 120.500 -0.043 0.000 2.081 271 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 271 R C 2.344 178.627 176.300 -0.028 0.000 1.131 271 R CA 2.176 58.262 56.100 -0.024 0.000 0.960 271 R CB -0.318 29.977 30.300 -0.008 0.000 0.856 271 R HN 0.533 nan 8.270 nan 0.000 0.436 272 T N 0.297 114.830 114.554 -0.036 0.000 2.894 272 T HA 0.053 4.402 4.350 -0.001 0.000 0.258 272 T C 1.532 176.201 174.700 -0.052 0.000 1.043 272 T CA 0.787 62.868 62.100 -0.032 0.000 1.141 272 T CB 0.155 69.007 68.868 -0.026 0.000 0.873 272 T HN 0.160 nan 8.240 nan 0.000 0.449 273 L N -0.054 121.110 121.223 -0.099 0.000 2.638 273 L HA 0.276 4.615 4.340 -0.001 0.000 0.232 273 L C 0.351 177.117 176.870 -0.173 0.000 1.099 273 L CA -0.052 54.681 54.840 -0.179 0.000 0.883 273 L CB 0.128 42.002 42.059 -0.307 0.000 1.136 273 L HN 0.059 nan 8.230 nan 0.000 0.492 274 K N 0.187 120.519 120.400 -0.113 0.000 3.069 274 K HA -0.147 4.173 4.320 -0.001 0.000 0.267 274 K C -0.361 176.178 176.600 -0.101 0.000 1.082 274 K CA 0.275 56.512 56.287 -0.083 0.000 0.782 274 K CB -2.425 30.049 32.500 -0.043 0.000 1.230 274 K HN 0.134 nan 8.250 nan 0.000 0.488 275 V N 2.562 122.387 119.914 -0.148 0.000 2.383 275 V HA 0.218 4.337 4.120 -0.001 0.000 0.275 275 V C -1.388 174.610 176.094 -0.159 0.000 1.036 275 V CA -1.436 60.779 62.300 -0.143 0.000 0.889 275 V CB 1.324 33.038 31.823 -0.181 0.000 0.985 275 V HN 0.067 nan 8.190 nan 0.000 0.459 276 P HA 0.243 nan 4.420 nan 0.000 0.271 276 P C -0.793 176.318 177.300 -0.316 0.000 1.218 276 P CA -0.278 62.709 63.100 -0.189 0.000 0.780 276 P CB 0.864 32.486 31.700 -0.129 0.000 0.901 277 I N 3.415 123.706 120.570 -0.465 0.000 2.352 277 I HA 0.145 4.314 4.170 -0.001 0.000 0.290 277 I C 1.514 177.296 176.117 -0.559 0.000 1.036 277 I CA -0.202 60.672 61.300 -0.710 0.000 1.336 277 I CB 0.683 37.782 38.000 -1.501 0.000 1.407 277 I HN 0.333 nan 8.210 nan 0.000 0.497 278 K N 4.739 124.801 120.400 -0.564 0.000 2.121 278 K HA 0.247 4.567 4.320 -0.001 0.000 0.203 278 K C 0.062 176.201 176.600 -0.768 0.000 1.041 278 K CA 1.107 56.974 56.287 -0.700 0.000 0.969 278 K CB 0.255 32.160 32.500 -0.991 0.000 0.799 278 K HN 0.377 nan 8.250 nan 0.000 0.456 279 F N -0.449 119.285 119.950 -0.361 0.000 2.664 279 F HA 0.306 4.833 4.527 -0.001 0.000 0.317 279 F C -0.498 175.202 175.800 -0.167 0.000 1.108 279 F CA -1.489 56.363 58.000 -0.246 0.000 0.957 279 F CB 1.568 40.374 39.000 -0.323 0.000 1.365 279 F HN -0.286 nan 8.300 nan 0.000 0.475 280 V N -0.391 119.613 119.914 0.150 0.000 2.604 280 V HA 0.964 5.083 4.120 -0.001 0.000 0.305 280 V C -0.297 175.819 176.094 0.035 0.000 1.043 280 V CA -0.740 61.612 62.300 0.086 0.000 0.888 280 V CB 1.169 33.083 31.823 0.151 0.000 0.995 280 V HN 0.944 nan 8.190 nan 0.000 0.429 281 G N 1.993 110.791 108.800 -0.002 0.000 2.338 281 G HA2 0.544 4.504 3.960 -0.001 0.000 0.298 281 G HA3 0.544 4.504 3.960 -0.001 0.000 0.298 281 G C 0.092 174.993 174.900 0.002 0.000 1.140 281 G CA 0.056 45.138 45.100 -0.030 0.000 0.860 281 G HN 1.952 nan 8.290 nan 0.000 0.470 282 V N 0.418 120.332 119.914 0.000 0.000 2.909 282 V HA 0.787 4.906 4.120 -0.001 0.000 0.362 282 V C 0.555 176.656 176.094 0.011 0.000 1.356 282 V CA 0.165 62.475 62.300 0.016 0.000 1.195 282 V CB -0.302 31.537 31.823 0.026 0.000 1.256 282 V HN 1.463 nan 8.190 nan 0.000 0.567 283 G N 0.196 108.998 108.800 0.004 0.000 2.324 283 G HA2 0.301 4.260 3.960 -0.001 0.000 0.293 283 G HA3 0.301 4.260 3.960 -0.001 0.000 0.293 283 G C -0.584 174.326 174.900 0.017 0.000 1.297 283 G CA -0.025 45.084 45.100 0.016 0.000 0.853 283 G HN 0.082 nan 8.290 nan 0.000 0.535 284 E N -0.828 119.402 120.200 0.049 0.000 2.481 284 E HA 0.278 4.628 4.350 -0.001 0.000 0.198 284 E C 1.240 177.934 176.600 0.157 0.000 1.027 284 E CA 0.259 56.715 56.400 0.093 0.000 0.900 284 E CB 0.851 30.618 29.700 0.112 0.000 0.993 284 E HN 0.643 nan 8.360 nan 0.000 0.482 285 G N 1.557 110.422 108.800 0.108 0.000 2.477 285 G HA2 0.157 4.116 3.960 -0.001 0.000 0.304 285 G HA3 0.157 4.116 3.960 -0.001 0.000 0.304 285 G C -1.764 173.150 174.900 0.022 0.000 1.175 285 G CA -1.136 44.052 45.100 0.146 0.000 0.907 285 G HN -0.134 nan 8.290 nan 0.000 0.509 286 P HA -0.036 nan 4.420 nan 0.000 0.225 286 P C 0.422 177.678 177.300 -0.073 0.000 1.148 286 P CA 0.875 63.902 63.100 -0.121 0.000 0.779 286 P CB 0.462 32.172 31.700 0.016 0.000 0.780 287 D N -0.194 120.198 120.400 -0.013 0.000 2.339 287 D HA -0.013 4.627 4.640 -0.001 0.000 0.217 287 D C 0.103 176.394 176.300 -0.015 0.000 1.050 287 D CA 0.510 54.508 54.000 -0.004 0.000 0.856 287 D CB -0.044 40.769 40.800 0.021 0.000 0.922 287 D HN 0.173 nan 8.370 nan 0.000 0.518 288 D N 1.333 121.712 120.400 -0.036 0.000 2.994 288 D HA 0.154 4.794 4.640 -0.001 0.000 0.240 288 D C -0.169 176.096 176.300 -0.058 0.000 1.195 288 D CA 0.006 53.989 54.000 -0.029 0.000 0.957 288 D CB 0.208 40.999 40.800 -0.016 0.000 1.105 288 D HN 0.101 nan 8.370 nan 0.000 0.477 289 L N 0.709 121.896 121.223 -0.060 0.000 2.464 289 L HA 0.299 4.638 4.340 -0.001 0.000 0.266 289 L C -1.327 175.538 176.870 -0.008 0.000 0.965 289 L CA -0.385 54.398 54.840 -0.096 0.000 0.833 289 L CB 2.165 44.064 42.059 -0.267 0.000 1.296 289 L HN -0.127 nan 8.230 nan 0.000 0.405 290 Q N 5.445 125.281 119.800 0.060 0.000 2.347 290 Q HA 0.534 4.874 4.340 -0.001 0.000 0.271 290 Q C -2.534 173.554 176.000 0.147 0.000 1.064 290 Q CA -2.034 53.828 55.803 0.098 0.000 0.800 290 Q CB 2.232 31.008 28.738 0.062 0.000 1.304 290 Q HN 0.375 nan 8.270 nan 0.000 0.438 291 P HA -0.054 nan 4.420 nan 0.000 0.269 291 P C -0.910 176.340 177.300 -0.082 0.000 1.209 291 P CA -0.130 62.853 63.100 -0.195 0.000 0.776 291 P CB 0.330 31.918 31.700 -0.188 0.000 0.876 292 F N 2.896 122.672 119.950 -0.290 0.000 2.538 292 F HA 0.152 4.679 4.527 -0.001 0.000 0.371 292 F C 0.450 176.163 175.800 -0.145 0.000 1.087 292 F CA 0.180 58.058 58.000 -0.204 0.000 1.250 292 F CB 0.145 38.979 39.000 -0.277 0.000 1.110 292 F HN 0.165 nan 8.300 nan 0.000 0.570 293 D N 8.705 128.638 120.400 -0.777 0.000 2.464 293 D HA 0.308 4.947 4.640 -0.001 0.000 0.243 293 D C -2.039 173.747 176.300 -0.856 0.000 1.104 293 D CA -2.317 51.329 54.000 -0.591 0.000 0.883 293 D CB 1.717 42.346 40.800 -0.286 0.000 1.050 293 D HN 0.209 nan 8.370 nan 0.000 0.524 294 P HA -0.138 nan 4.420 nan 0.000 0.215 294 P C 1.192 178.388 177.300 -0.173 0.000 1.153 294 P CA 0.940 63.750 63.100 -0.484 0.000 0.853 294 P CB 0.548 32.161 31.700 -0.145 0.000 0.788 295 E N -0.593 119.516 120.200 -0.152 0.000 2.047 295 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 295 E C 2.001 178.557 176.600 -0.074 0.000 0.987 295 E CA 1.145 57.494 56.400 -0.084 0.000 0.799 295 E CB -0.469 29.183 29.700 -0.081 0.000 0.752 295 E HN 0.055 nan 8.360 nan 0.000 0.449 296 A N 0.528 123.288 122.820 -0.100 0.000 1.933 296 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 296 A C 1.955 179.516 177.584 -0.039 0.000 1.175 296 A CA 1.129 53.122 52.037 -0.072 0.000 0.628 296 A CB -0.809 18.145 19.000 -0.077 0.000 0.814 296 A HN 0.475 nan 8.150 nan 0.000 0.444 297 F N 0.766 120.600 119.950 -0.194 0.000 2.069 297 F HA -0.195 4.332 4.527 -0.001 0.000 0.298 297 F C 2.273 178.057 175.800 -0.026 0.000 1.113 297 F CA 2.210 60.154 58.000 -0.093 0.000 1.214 297 F CB -0.444 38.506 39.000 -0.084 0.000 0.978 297 F HN 0.029 nan 8.300 nan 0.000 0.474 298 V N 0.225 120.177 119.914 0.062 0.000 2.332 298 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 298 V C 2.332 178.374 176.094 -0.087 0.000 1.055 298 V CA 2.248 64.542 62.300 -0.010 0.000 1.038 298 V CB -0.711 31.150 31.823 0.064 0.000 0.651 298 V HN 0.319 nan 8.190 nan 0.000 0.450 299 E N 0.340 120.495 120.200 -0.075 0.000 2.085 299 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 299 E C 2.174 178.724 176.600 -0.084 0.000 0.994 299 E CA 1.610 57.969 56.400 -0.069 0.000 0.801 299 E CB -0.470 29.193 29.700 -0.061 0.000 0.743 299 E HN 0.560 nan 8.360 nan 0.000 0.453 300 A N 0.147 122.885 122.820 -0.137 0.000 1.898 300 A HA -0.121 4.199 4.320 -0.001 0.000 0.216 300 A C 2.219 179.686 177.584 -0.195 0.000 1.181 300 A CA 1.321 53.265 52.037 -0.155 0.000 0.620 300 A CB -0.749 18.145 19.000 -0.177 0.000 0.819 300 A HN 0.363 nan 8.150 nan 0.000 0.442 301 L N -0.419 120.615 121.223 -0.314 0.000 2.042 301 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 301 L C 2.038 178.846 176.870 -0.103 0.000 1.076 301 L CA 1.688 56.362 54.840 -0.277 0.000 0.749 301 L CB -0.166 41.676 42.059 -0.362 0.000 0.893 301 L HN 0.407 nan 8.230 nan 0.000 0.432 302 L N -0.941 120.257 121.223 -0.040 0.000 2.509 302 L HA 0.073 4.413 4.340 -0.001 0.000 0.222 302 L C 1.351 178.260 176.870 0.065 0.000 1.123 302 L CA -0.218 54.657 54.840 0.058 0.000 0.856 302 L CB -0.590 41.566 42.059 0.162 0.000 0.985 302 L HN 0.353 nan 8.230 nan 0.000 0.456 303 E N 0.000 120.210 120.200 0.016 0.000 2.725 303 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 303 E CA 0.000 56.411 56.400 0.018 0.000 0.976 303 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 303 E HN 0.000 nan 8.360 nan 0.000 0.440