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 3fdu_1_F DATA FIRST_RESID 12 DATA SEQUENCE HLNANLEGGV LTLAINRPEA KNALYGELYL WIAKALDEAD QNKDVRVVVL DATA SEQUENCE RGAEHDFTAG NDXXXXXXXX XXXXXXXAGQ VPPFVLLKSA ARLSKPLIIA DATA SEQUENCE VKGVAIGIGV TILLQADLVF ADNTALFQIP FVSLGLSPEG GASQLLVKQA DATA SEQUENCE GYHKAAELLF TAKKFNAETA LQAGLVNEIV EDAYATAQAT AQHLTALPLA DATA SEQUENCE SLKQTKALMK HDLDQIIECI DHEAEIFMQR 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.351 175.328 0.039 0.000 0.993 12 H CA 0.000 56.089 56.048 0.068 0.000 1.023 12 H CB 0.000 29.866 29.762 0.174 0.000 1.292 13 L N 2.619 123.892 121.223 0.082 0.000 2.518 13 L HA 0.453 4.793 4.340 0.000 0.000 0.262 13 L C -1.280 175.583 176.870 -0.012 0.000 0.982 13 L CA -0.635 54.231 54.840 0.043 0.000 0.873 13 L CB 0.785 42.881 42.059 0.061 0.000 1.198 13 L HN 0.087 nan 8.230 nan 0.000 0.427 14 N N 3.532 122.226 118.700 -0.010 0.000 2.520 14 N HA 0.696 5.436 4.740 0.000 0.000 0.273 14 N C -0.417 175.078 175.510 -0.025 0.000 1.155 14 N CA -0.021 53.013 53.050 -0.027 0.000 0.967 14 N CB 1.768 40.239 38.487 -0.027 0.000 1.092 14 N HN 0.665 nan 8.380 nan 0.000 0.457 15 A N 1.766 124.567 122.820 -0.031 0.000 2.414 15 A HA 0.692 5.012 4.320 0.000 0.000 0.306 15 A C -0.539 177.030 177.584 -0.025 0.000 1.054 15 A CA -0.691 51.332 52.037 -0.024 0.000 0.724 15 A CB 0.921 19.908 19.000 -0.021 0.000 1.267 15 A HN 0.791 nan 8.150 nan 0.000 0.418 16 N N 0.521 119.209 118.700 -0.021 0.000 2.516 16 N HA 0.470 5.210 4.740 0.000 0.000 0.268 16 N C -2.242 173.259 175.510 -0.015 0.000 1.096 16 N CA -0.447 52.591 53.050 -0.020 0.000 0.954 16 N CB 1.408 39.880 38.487 -0.024 0.000 1.676 16 N HN 0.689 nan 8.380 nan 0.000 0.490 17 L N 1.474 122.690 121.223 -0.012 0.000 2.343 17 L HA 0.898 5.238 4.340 0.000 0.000 0.278 17 L C -0.661 176.206 176.870 -0.006 0.000 0.996 17 L CA -0.007 54.828 54.840 -0.008 0.000 0.831 17 L CB 1.049 43.104 42.059 -0.006 0.000 1.232 17 L HN 0.792 nan 8.230 nan 0.000 0.413 18 E N 2.916 123.114 120.200 -0.005 0.000 2.224 18 E HA 0.542 4.892 4.350 0.000 0.000 0.265 18 E C 0.576 177.176 176.600 0.000 0.000 0.878 18 E CA -0.629 55.769 56.400 -0.003 0.000 0.759 18 E CB 1.394 31.092 29.700 -0.003 0.000 1.164 18 E HN 1.601 nan 8.360 nan 0.000 0.414 19 G N 0.652 109.453 108.800 0.001 0.000 2.390 19 G HA2 0.134 4.094 3.960 0.000 0.000 0.299 19 G HA3 0.134 4.094 3.960 0.000 0.000 0.299 19 G C 1.445 176.347 174.900 0.003 0.000 1.002 19 G CA 1.787 46.889 45.100 0.003 0.000 0.979 19 G HN 2.359 nan 8.290 nan 0.000 0.513 20 G N -3.326 105.475 108.800 0.002 0.000 2.213 20 G HA2 -0.069 3.892 3.960 0.000 0.000 0.236 20 G HA3 -0.069 3.892 3.960 0.000 0.000 0.236 20 G C 0.386 175.288 174.900 0.004 0.000 0.991 20 G CA 0.330 45.431 45.100 0.002 0.000 0.629 20 G HN 1.635 nan 8.290 nan 0.000 0.517 21 V N 2.010 121.927 119.914 0.005 0.000 2.385 21 V HA 0.619 4.739 4.120 0.000 0.000 0.269 21 V C 0.404 176.500 176.094 0.003 0.000 1.043 21 V CA -0.484 61.820 62.300 0.007 0.000 0.906 21 V CB 1.387 33.215 31.823 0.009 0.000 0.995 21 V HN 0.486 nan 8.190 nan 0.000 0.467 22 L N 5.957 127.183 121.223 0.004 0.000 2.265 22 L HA 0.556 4.896 4.340 0.000 0.000 0.288 22 L C 0.314 177.183 176.870 -0.002 0.000 1.058 22 L CA 0.823 55.663 54.840 0.001 0.000 0.809 22 L CB 1.298 43.360 42.059 0.005 0.000 1.179 22 L HN 0.674 nan 8.230 nan 0.000 0.429 23 T N 6.734 121.281 114.554 -0.012 0.000 2.771 23 T HA 0.544 4.894 4.350 0.000 0.000 0.281 23 T C -0.285 174.399 174.700 -0.026 0.000 0.982 23 T CA -0.280 61.805 62.100 -0.026 0.000 0.978 23 T CB 0.723 69.564 68.868 -0.046 0.000 0.930 23 T HN 0.436 nan 8.240 nan 0.000 0.447 24 L N 2.869 124.080 121.223 -0.019 0.000 2.305 24 L HA 0.755 5.095 4.340 0.000 0.000 0.284 24 L C -0.054 176.809 176.870 -0.012 0.000 1.013 24 L CA -1.002 53.836 54.840 -0.004 0.000 0.819 24 L CB 1.443 43.516 42.059 0.025 0.000 1.227 24 L HN 0.690 nan 8.230 nan 0.000 0.417 25 A N 5.221 128.030 122.820 -0.019 0.000 2.332 25 A HA 0.648 4.968 4.320 0.000 0.000 0.300 25 A C -0.391 177.200 177.584 0.012 0.000 1.153 25 A CA -0.509 51.511 52.037 -0.027 0.000 0.764 25 A CB 0.619 19.571 19.000 -0.080 0.000 1.174 25 A HN 0.678 nan 8.150 nan 0.000 0.467 26 I N 2.289 122.881 120.570 0.036 0.000 2.598 26 I HA 0.035 4.205 4.170 0.000 0.000 0.284 26 I C 0.327 176.473 176.117 0.049 0.000 1.140 26 I CA 0.173 61.494 61.300 0.035 0.000 1.420 26 I CB 0.490 38.486 38.000 -0.007 0.000 1.387 26 I HN 0.667 nan 8.210 nan 0.000 0.553 27 N N 6.889 125.642 118.700 0.089 0.000 2.716 27 N HA 0.296 5.036 4.740 0.000 0.000 0.253 27 N C -0.551 175.093 175.510 0.223 0.000 1.170 27 N CA -0.580 52.538 53.050 0.114 0.000 0.807 27 N CB 0.496 39.033 38.487 0.082 0.000 1.183 27 N HN 0.591 nan 8.380 nan 0.000 0.524 28 R N 3.409 123.994 120.500 0.141 0.000 2.499 28 R HA 0.243 4.583 4.340 0.000 0.000 0.252 28 R C -2.044 174.283 176.300 0.045 0.000 1.309 28 R CA -0.775 55.394 56.100 0.115 0.000 1.425 28 R CB 0.633 30.847 30.300 -0.143 0.000 1.392 28 R HN 0.244 nan 8.270 nan 0.000 0.766 29 P HA -0.052 nan 4.420 nan 0.000 0.230 29 P C 0.886 178.210 177.300 0.039 0.000 1.158 29 P CA 1.315 64.448 63.100 0.055 0.000 0.769 29 P CB 0.320 32.064 31.700 0.073 0.000 0.807 30 E N 0.306 120.531 120.200 0.043 0.000 2.515 30 E HA 0.164 4.514 4.350 0.000 0.000 0.201 30 E C 1.494 178.095 176.600 0.002 0.000 1.071 30 E CA 0.987 57.403 56.400 0.027 0.000 0.880 30 E CB -0.777 28.947 29.700 0.040 0.000 0.828 30 E HN 0.427 nan 8.360 nan 0.000 0.540 31 A N 0.609 123.424 122.820 -0.009 0.000 2.958 31 A HA 0.385 4.705 4.320 0.000 0.000 0.214 31 A C 0.529 178.096 177.584 -0.028 0.000 0.902 31 A CA 0.040 52.062 52.037 -0.026 0.000 1.136 31 A CB -0.323 18.649 19.000 -0.046 0.000 1.250 31 A HN 0.189 nan 8.150 nan 0.000 0.497 32 K N 1.216 121.608 120.400 -0.013 0.000 3.657 32 K HA -0.282 4.038 4.320 0.000 0.000 0.269 32 K C 0.049 176.629 176.600 -0.033 0.000 0.797 32 K CA 0.928 57.209 56.287 -0.010 0.000 0.585 32 K CB -1.279 31.214 32.500 -0.012 0.000 1.714 32 K HN 0.628 nan 8.250 nan 0.000 0.448 33 N N -2.804 115.870 118.700 -0.042 0.000 2.901 33 N HA -0.158 4.582 4.740 0.000 0.000 0.248 33 N C -0.026 175.407 175.510 -0.129 0.000 1.044 33 N CA 1.145 54.147 53.050 -0.080 0.000 0.847 33 N CB -1.332 37.108 38.487 -0.077 0.000 1.127 33 N HN 0.704 nan 8.380 nan 0.000 0.562 34 A N 0.328 123.090 122.820 -0.097 0.000 2.587 34 A HA 0.307 4.627 4.320 0.000 0.000 0.233 34 A C 0.673 178.178 177.584 -0.131 0.000 1.049 34 A CA 0.428 52.408 52.037 -0.095 0.000 0.754 34 A CB 0.212 19.184 19.000 -0.046 0.000 0.977 34 A HN 0.309 nan 8.150 nan 0.000 0.509 35 L N 1.907 122.989 121.223 -0.235 0.000 2.344 35 L HA 0.689 5.029 4.340 0.000 0.000 0.272 35 L C -0.301 176.340 176.870 -0.383 0.000 1.035 35 L CA -0.765 53.748 54.840 -0.546 0.000 0.807 35 L CB 1.346 42.773 42.059 -1.053 0.000 1.237 35 L HN 0.886 nan 8.230 nan 0.000 0.442 36 Y N -1.177 118.830 120.300 -0.488 0.000 2.609 36 Y HA 0.639 5.190 4.550 0.000 0.000 0.342 36 Y C 1.034 176.871 175.900 -0.105 0.000 1.058 36 Y CA -0.786 57.203 58.100 -0.185 0.000 1.055 36 Y CB 0.786 39.167 38.460 -0.132 0.000 1.292 36 Y HN 0.579 nan 8.280 nan 0.000 0.476 37 G N 0.994 109.898 108.800 0.174 0.000 2.853 37 G HA2 -0.358 3.602 3.960 0.000 0.000 0.234 37 G HA3 -0.358 3.602 3.960 0.000 0.000 0.234 37 G C 1.162 175.950 174.900 -0.187 0.000 1.198 37 G CA 1.917 47.060 45.100 0.072 0.000 0.767 37 G HN 0.792 nan 8.290 nan 0.000 0.657 38 E N 0.144 120.130 120.200 -0.357 0.000 2.110 38 E HA -0.090 4.261 4.350 0.000 0.000 0.193 38 E C 2.558 178.304 176.600 -1.424 0.000 0.988 38 E CA 0.933 56.795 56.400 -0.897 0.000 0.804 38 E CB -0.439 28.726 29.700 -0.892 0.000 0.745 38 E HN 0.399 nan 8.360 nan 0.000 0.458 39 L N 0.460 120.941 121.223 -1.236 0.000 2.093 39 L HA -0.157 4.183 4.340 0.000 0.000 0.208 39 L C 2.077 178.658 176.870 -0.482 0.000 1.085 39 L CA 1.546 55.898 54.840 -0.813 0.000 0.755 39 L CB -0.853 40.526 42.059 -1.134 0.000 0.904 39 L HN -0.011 nan 8.230 nan 0.000 0.435 40 Y N -0.314 119.717 120.300 -0.449 0.000 2.114 40 Y HA -0.269 4.281 4.550 0.000 0.000 0.282 40 Y C 2.503 178.270 175.900 -0.222 0.000 1.165 40 Y CA 1.949 59.881 58.100 -0.280 0.000 1.148 40 Y CB -0.690 37.609 38.460 -0.268 0.000 0.972 40 Y HN 0.131 nan 8.280 nan 0.000 0.504 41 L N -2.148 118.984 121.223 -0.152 0.000 2.093 41 L HA -0.235 4.105 4.340 0.000 0.000 0.208 41 L C 2.177 179.020 176.870 -0.045 0.000 1.085 41 L CA 0.821 55.570 54.840 -0.152 0.000 0.755 41 L CB -0.548 41.353 42.059 -0.263 0.000 0.904 41 L HN 0.392 nan 8.230 nan 0.000 0.435 42 W N 0.404 121.692 121.300 -0.019 0.000 2.418 42 W HA -0.049 4.611 4.660 0.000 0.000 0.292 42 W C 2.337 178.847 176.519 -0.016 0.000 1.213 42 W CA 0.513 57.847 57.345 -0.018 0.000 1.283 42 W CB -0.694 28.748 29.460 -0.030 0.000 1.119 42 W HN 0.135 nan 8.180 nan 0.000 0.542 43 I N 0.483 121.161 120.570 0.181 0.000 2.202 43 I HA -0.234 3.936 4.170 0.000 0.000 0.242 43 I C 2.655 178.826 176.117 0.090 0.000 1.091 43 I CA 1.474 62.840 61.300 0.110 0.000 1.368 43 I CB -1.096 36.942 38.000 0.063 0.000 1.058 43 I HN -0.201 nan 8.210 nan 0.000 0.410 44 A N 1.150 124.015 122.820 0.076 0.000 1.873 44 A HA -0.318 4.002 4.320 0.000 0.000 0.218 44 A C 2.393 180.016 177.584 0.066 0.000 1.193 44 A CA 2.409 54.482 52.037 0.059 0.000 0.629 44 A CB -0.682 18.341 19.000 0.039 0.000 0.826 44 A HN 0.399 nan 8.150 nan 0.000 0.447 45 K N -0.442 120.011 120.400 0.088 0.000 2.097 45 K HA -0.062 4.258 4.320 0.000 0.000 0.206 45 K C 2.093 178.739 176.600 0.076 0.000 1.049 45 K CA 1.296 57.636 56.287 0.088 0.000 0.933 45 K CB -0.356 32.221 32.500 0.128 0.000 0.717 45 K HN 0.367 nan 8.250 nan 0.000 0.442 46 A N 1.170 124.041 122.820 0.085 0.000 1.902 46 A HA -0.120 4.200 4.320 0.000 0.000 0.217 46 A C 2.085 179.697 177.584 0.047 0.000 1.181 46 A CA 1.380 53.454 52.037 0.061 0.000 0.623 46 A CB -0.582 18.456 19.000 0.064 0.000 0.818 46 A HN 0.327 nan 8.150 nan 0.000 0.443 47 L N -0.521 120.732 121.223 0.051 0.000 2.056 47 L HA -0.166 4.174 4.340 0.000 0.000 0.207 47 L C 2.089 178.980 176.870 0.035 0.000 1.078 47 L CA 1.305 56.171 54.840 0.042 0.000 0.749 47 L CB -0.709 41.377 42.059 0.046 0.000 0.901 47 L HN 0.287 nan 8.230 nan 0.000 0.433 48 D N 0.274 120.696 120.400 0.037 0.000 2.104 48 D HA -0.197 4.443 4.640 0.000 0.000 0.194 48 D C 2.087 178.403 176.300 0.027 0.000 0.994 48 D CA 1.289 55.308 54.000 0.031 0.000 0.830 48 D CB -0.115 40.704 40.800 0.032 0.000 0.959 48 D HN 0.405 nan 8.370 nan 0.000 0.452 49 E N 0.554 120.771 120.200 0.030 0.000 2.106 49 E HA -0.081 4.269 4.350 0.000 0.000 0.192 49 E C 2.120 178.731 176.600 0.019 0.000 0.984 49 E CA 0.860 57.274 56.400 0.024 0.000 0.806 49 E CB -0.039 29.675 29.700 0.025 0.000 0.750 49 E HN 0.194 nan 8.360 nan 0.000 0.458 50 A N 1.495 124.328 122.820 0.021 0.000 1.933 50 A HA -0.246 4.074 4.320 0.000 0.000 0.218 50 A C 1.909 179.502 177.584 0.015 0.000 1.175 50 A CA 1.816 53.863 52.037 0.017 0.000 0.628 50 A CB -0.389 18.623 19.000 0.020 0.000 0.814 50 A HN 0.145 nan 8.150 nan 0.000 0.444 51 D N -0.874 119.537 120.400 0.017 0.000 2.144 51 D HA -0.101 4.539 4.640 0.000 0.000 0.200 51 D C 1.763 178.070 176.300 0.013 0.000 0.978 51 D CA 0.980 54.989 54.000 0.015 0.000 0.833 51 D CB -0.046 40.764 40.800 0.017 0.000 0.961 51 D HN 0.309 nan 8.370 nan 0.000 0.470 52 Q N -0.025 119.783 119.800 0.013 0.000 2.444 52 Q HA 0.028 4.368 4.340 0.000 0.000 0.206 52 Q C 0.229 176.234 176.000 0.009 0.000 0.948 52 Q CA 0.077 55.887 55.803 0.011 0.000 0.946 52 Q CB -0.325 28.420 28.738 0.012 0.000 1.027 52 Q HN 0.179 nan 8.270 nan 0.000 0.513 53 N N 1.284 119.990 118.700 0.009 0.000 2.420 53 N HA 0.088 4.828 4.740 0.000 0.000 0.249 53 N C 0.722 176.235 175.510 0.005 0.000 1.033 53 N CA 0.201 53.255 53.050 0.007 0.000 0.944 53 N CB 1.055 39.546 38.487 0.007 0.000 1.113 53 N HN 0.047 nan 8.380 nan 0.000 0.502 54 K N 2.301 122.704 120.400 0.004 0.000 2.442 54 K HA -0.075 4.246 4.320 0.000 0.000 0.198 54 K C 0.883 177.484 176.600 0.002 0.000 1.042 54 K CA 1.282 57.571 56.287 0.003 0.000 0.958 54 K CB -0.222 32.279 32.500 0.003 0.000 0.766 54 K HN 0.625 nan 8.250 nan 0.000 0.474 55 D N -0.276 120.125 120.400 0.002 0.000 2.348 55 D HA 0.051 4.691 4.640 0.000 0.000 0.211 55 D C -0.286 176.014 176.300 0.002 0.000 0.998 55 D CA 0.381 54.381 54.000 0.001 0.000 0.873 55 D CB 0.469 41.269 40.800 0.000 0.000 0.925 55 D HN 0.229 nan 8.370 nan 0.000 0.524 56 V N 1.163 121.079 119.914 0.003 0.000 2.407 56 V HA 0.247 4.367 4.120 0.000 0.000 0.278 56 V C 1.112 177.209 176.094 0.004 0.000 1.037 56 V CA -0.258 62.045 62.300 0.004 0.000 0.900 56 V CB 1.978 33.805 31.823 0.007 0.000 0.983 56 V HN -0.160 nan 8.190 nan 0.000 0.459 57 R N 2.829 123.331 120.500 0.003 0.000 2.287 57 R HA 0.430 4.770 4.340 0.000 0.000 0.197 57 R C -0.440 175.863 176.300 0.004 0.000 0.900 57 R CA 0.343 56.444 56.100 0.001 0.000 1.052 57 R CB 1.067 31.365 30.300 -0.004 0.000 1.117 57 R HN 0.556 nan 8.270 nan 0.000 0.568 58 V N 0.659 120.579 119.914 0.009 0.000 2.851 58 V HA 0.357 4.477 4.120 0.000 0.000 0.307 58 V C -1.078 175.028 176.094 0.019 0.000 1.129 58 V CA -0.973 61.336 62.300 0.016 0.000 0.932 58 V CB 2.601 34.435 31.823 0.019 0.000 1.024 58 V HN -0.277 nan 8.190 nan 0.000 0.426 59 V N 4.309 124.237 119.914 0.024 0.000 2.459 59 V HA 0.588 4.708 4.120 0.000 0.000 0.295 59 V C -0.406 175.706 176.094 0.030 0.000 1.029 59 V CA -0.645 61.669 62.300 0.024 0.000 0.874 59 V CB 2.007 33.846 31.823 0.027 0.000 0.985 59 V HN 0.597 nan 8.190 nan 0.000 0.438 60 V N 5.911 125.839 119.914 0.022 0.000 2.384 60 V HA 0.506 4.626 4.120 0.000 0.000 0.287 60 V C -0.490 175.608 176.094 0.006 0.000 1.020 60 V CA -0.531 61.780 62.300 0.019 0.000 0.850 60 V CB 1.602 33.431 31.823 0.011 0.000 0.987 60 V HN 0.670 nan 8.190 nan 0.000 0.436 61 L N 7.317 128.549 121.223 0.015 0.000 2.341 61 L HA 0.940 5.280 4.340 0.000 0.000 0.278 61 L C -0.260 176.616 176.870 0.011 0.000 1.005 61 L CA 0.075 54.941 54.840 0.044 0.000 0.818 61 L CB 1.313 43.438 42.059 0.110 0.000 1.259 61 L HN 0.886 nan 8.230 nan 0.000 0.418 62 R N 2.602 123.133 120.500 0.051 0.000 2.764 62 R HA 0.735 5.075 4.340 0.000 0.000 0.276 62 R C -0.785 175.601 176.300 0.145 0.000 1.021 62 R CA -0.717 55.389 56.100 0.010 0.000 0.870 62 R CB 0.301 30.426 30.300 -0.291 0.000 1.293 62 R HN 0.746 nan 8.270 nan 0.000 0.469 63 G N -0.695 108.226 108.800 0.201 0.000 2.503 63 G HA2 0.424 4.384 3.960 0.000 0.000 0.257 63 G HA3 0.424 4.384 3.960 0.000 0.000 0.257 63 G C 0.701 175.595 174.900 -0.009 0.000 1.214 63 G CA -0.335 44.866 45.100 0.168 0.000 0.839 63 G HN 0.745 nan 8.290 nan 0.000 0.559 64 A N 1.417 124.245 122.820 0.014 0.000 1.898 64 A HA 0.105 4.425 4.320 0.000 0.000 0.216 64 A C 1.493 179.084 177.584 0.011 0.000 1.181 64 A CA 1.655 53.678 52.037 -0.023 0.000 0.620 64 A CB -0.143 18.863 19.000 0.010 0.000 0.819 64 A HN 0.711 nan 8.150 nan 0.000 0.442 65 E N -2.321 117.912 120.200 0.055 0.000 4.050 65 E HA 0.263 4.613 4.350 0.000 0.000 0.283 65 E C 0.669 177.257 176.600 -0.020 0.000 0.811 65 E CA -0.449 55.945 56.400 -0.010 0.000 1.609 65 E CB 0.101 29.824 29.700 0.038 0.000 2.009 65 E HN 0.470 nan 8.360 nan 0.000 0.442 66 H N 0.370 119.511 119.070 0.117 0.000 2.533 66 H HA 0.234 4.790 4.556 0.000 0.000 0.271 66 H C -0.592 174.777 175.328 0.070 0.000 1.000 66 H CA 0.456 56.548 56.048 0.073 0.000 1.149 66 H CB 0.380 30.154 29.762 0.021 0.000 1.375 66 H HN 0.134 nan 8.280 nan 0.000 0.582 67 D N -0.513 119.995 120.400 0.180 0.000 2.575 67 D HA 0.019 4.659 4.640 0.000 0.000 0.236 67 D C 0.330 176.754 176.300 0.206 0.000 1.075 67 D CA -0.585 53.498 54.000 0.137 0.000 0.860 67 D CB 2.053 42.898 40.800 0.075 0.000 1.475 67 D HN -0.064 nan 8.370 nan 0.000 0.474 68 F N 1.321 121.279 119.950 0.013 0.000 2.104 68 F HA 0.072 4.600 4.527 0.000 0.000 0.288 68 F C 0.713 176.509 175.800 -0.006 0.000 1.107 68 F CA 1.002 59.012 58.000 0.017 0.000 1.208 68 F CB 0.221 39.228 39.000 0.013 0.000 1.033 68 F HN 0.337 nan 8.300 nan 0.000 0.478 69 T N -0.759 113.679 114.554 -0.193 0.000 3.579 69 T HA 0.481 4.831 4.350 0.000 0.000 0.360 69 T C 0.062 174.660 174.700 -0.170 0.000 1.285 69 T CA -0.190 61.741 62.100 -0.281 0.000 1.127 69 T CB 0.747 69.307 68.868 -0.512 0.000 1.244 69 T HN 0.347 nan 8.240 nan 0.000 0.476 70 A N 2.755 125.504 122.820 -0.118 0.000 2.248 70 A HA 0.560 4.880 4.320 0.000 0.000 0.210 70 A C 1.659 179.194 177.584 -0.081 0.000 1.174 70 A CA 1.433 53.419 52.037 -0.085 0.000 0.750 70 A CB -1.403 17.560 19.000 -0.062 0.000 0.780 70 A HN 2.257 nan 8.150 nan 0.000 0.478 71 G N -0.541 108.197 108.800 -0.103 0.000 2.587 71 G HA2 -0.182 3.778 3.960 0.000 0.000 0.212 71 G HA3 -0.182 3.778 3.960 0.000 0.000 0.212 71 G C -0.276 174.614 174.900 -0.016 0.000 1.327 71 G CA -0.207 44.859 45.100 -0.055 0.000 0.898 71 G HN 0.723 nan 8.290 nan 0.000 0.551 72 N N 0.822 119.564 118.700 0.070 0.000 2.454 72 N HA 0.351 5.091 4.740 0.000 0.000 0.260 72 N C 0.499 176.052 175.510 0.072 0.000 1.218 72 N CA 0.728 53.856 53.050 0.130 0.000 0.904 72 N CB 0.683 39.285 38.487 0.192 0.000 1.065 72 N HN 0.778 nan 8.380 nan 0.000 0.462 90 G N -0.323 108.403 108.800 -0.124 0.000 2.776 90 G HA2 0.177 4.137 3.960 0.000 0.000 0.209 90 G HA3 0.177 4.137 3.960 0.000 0.000 0.209 90 G C 0.920 175.820 174.900 -0.001 0.000 1.145 90 G CA 1.167 46.201 45.100 -0.110 0.000 0.791 90 G HN 0.395 nan 8.290 nan 0.000 0.530 91 Q N -0.002 119.809 119.800 0.019 0.000 2.217 91 Q HA 0.175 4.515 4.340 0.000 0.000 0.217 91 Q C 0.437 176.456 176.000 0.030 0.000 0.844 91 Q CA -0.092 55.724 55.803 0.021 0.000 0.957 91 Q CB 1.146 29.887 28.738 0.006 0.000 1.127 91 Q HN 0.283 nan 8.270 nan 0.000 0.503 92 V N 3.710 123.677 119.914 0.089 0.000 2.529 92 V HA -0.028 4.092 4.120 0.000 0.000 0.292 92 V C -1.285 174.762 176.094 -0.079 0.000 1.028 92 V CA -0.571 61.765 62.300 0.060 0.000 1.074 92 V CB 0.435 32.377 31.823 0.199 0.000 0.958 92 V HN 0.057 nan 8.190 nan 0.000 0.481 93 P HA -0.177 nan 4.420 nan 0.000 0.218 93 P C -1.281 175.671 177.300 -0.580 0.000 1.165 93 P CA 1.985 64.904 63.100 -0.302 0.000 0.922 93 P CB -1.046 30.506 31.700 -0.247 0.000 0.794 94 P HA -0.138 nan 4.420 nan 0.000 0.218 94 P C 1.216 178.091 177.300 -0.709 0.000 1.149 94 P CA 1.369 63.687 63.100 -1.303 0.000 0.817 94 P CB -0.667 30.124 31.700 -1.515 0.000 0.785 95 F N -0.914 118.816 119.950 -0.366 0.000 2.259 95 F HA -0.076 4.451 4.527 0.000 0.000 0.298 95 F C 2.386 178.088 175.800 -0.162 0.000 1.088 95 F CA 0.592 58.445 58.000 -0.245 0.000 1.358 95 F CB -1.780 37.083 39.000 -0.228 0.000 1.040 95 F HN -0.271 nan 8.300 nan 0.000 0.505 96 V N 0.234 120.142 119.914 -0.010 0.000 2.332 96 V HA -0.271 3.849 4.120 0.000 0.000 0.248 96 V C 2.405 178.491 176.094 -0.013 0.000 1.055 96 V CA 1.653 63.945 62.300 -0.012 0.000 1.038 96 V CB -0.695 31.108 31.823 -0.033 0.000 0.651 96 V HN 0.311 nan 8.190 nan 0.000 0.450 97 L N -0.348 120.849 121.223 -0.042 0.000 2.027 97 L HA -0.093 4.247 4.340 0.000 0.000 0.206 97 L C 2.181 179.061 176.870 0.016 0.000 1.074 97 L CA 1.793 56.637 54.840 0.007 0.000 0.745 97 L CB -0.647 41.444 42.059 0.052 0.000 0.898 97 L HN 0.192 nan 8.230 nan 0.000 0.433 98 L N -0.503 120.716 121.223 -0.006 0.000 2.042 98 L HA -0.243 4.097 4.340 0.000 0.000 0.210 98 L C 2.625 179.513 176.870 0.030 0.000 1.076 98 L CA 1.582 56.434 54.840 0.021 0.000 0.749 98 L CB -0.575 41.496 42.059 0.022 0.000 0.893 98 L HN 0.256 nan 8.230 nan 0.000 0.432 99 K N -0.705 119.712 120.400 0.028 0.000 2.097 99 K HA -0.108 4.212 4.320 0.000 0.000 0.205 99 K C 2.312 178.924 176.600 0.020 0.000 1.050 99 K CA 1.436 57.736 56.287 0.022 0.000 0.938 99 K CB -0.124 32.387 32.500 0.018 0.000 0.718 99 K HN 0.156 nan 8.250 nan 0.000 0.442 100 S N 0.920 116.635 115.700 0.023 0.000 2.368 100 S HA -0.163 4.307 4.470 0.000 0.000 0.225 100 S C 2.083 176.702 174.600 0.031 0.000 1.030 100 S CA 1.300 59.517 58.200 0.027 0.000 0.999 100 S CB -0.184 63.035 63.200 0.033 0.000 0.844 100 S HN 0.437 nan 8.310 nan 0.000 0.459 101 A N 1.478 124.320 122.820 0.037 0.000 1.898 101 A HA 0.137 4.457 4.320 0.000 0.000 0.216 101 A C 2.356 179.958 177.584 0.031 0.000 1.181 101 A CA 1.649 53.711 52.037 0.042 0.000 0.620 101 A CB -1.070 17.964 19.000 0.056 0.000 0.819 101 A HN 0.512 nan 8.150 nan 0.000 0.442 102 A N -0.299 122.536 122.820 0.025 0.000 1.933 102 A HA -0.154 4.166 4.320 0.000 0.000 0.218 102 A C 2.205 179.795 177.584 0.010 0.000 1.175 102 A CA 1.572 53.618 52.037 0.015 0.000 0.628 102 A CB -0.378 18.628 19.000 0.009 0.000 0.814 102 A HN 0.529 nan 8.150 nan 0.000 0.444 103 R N -1.454 119.053 120.500 0.012 0.000 2.297 103 R HA 0.177 4.517 4.340 0.000 0.000 0.197 103 R C -0.092 176.216 176.300 0.013 0.000 0.943 103 R CA -0.377 55.729 56.100 0.009 0.000 1.038 103 R CB -0.243 30.062 30.300 0.010 0.000 0.957 103 R HN 0.418 nan 8.270 nan 0.000 0.484 104 L N 1.843 123.077 121.223 0.017 0.000 2.534 104 L HA -0.057 4.283 4.340 0.000 0.000 0.271 104 L C 1.266 178.145 176.870 0.015 0.000 1.178 104 L CA 0.499 55.350 54.840 0.019 0.000 0.907 104 L CB 1.074 43.148 42.059 0.024 0.000 1.164 104 L HN 0.046 nan 8.230 nan 0.000 0.482 105 S N 2.893 118.601 115.700 0.014 0.000 2.496 105 S HA 0.086 4.556 4.470 0.000 0.000 0.224 105 S C 0.796 175.403 174.600 0.011 0.000 0.996 105 S CA 0.131 58.338 58.200 0.012 0.000 0.927 105 S CB -0.135 63.071 63.200 0.011 0.000 0.774 105 S HN 0.674 nan 8.310 nan 0.000 0.524 106 K N 1.723 122.130 120.400 0.013 0.000 2.106 106 K HA 0.494 4.814 4.320 0.000 0.000 0.246 106 K C -3.000 173.608 176.600 0.015 0.000 0.987 106 K CA -2.633 53.661 56.287 0.012 0.000 0.904 106 K CB 0.356 32.863 32.500 0.011 0.000 1.071 106 K HN -0.002 nan 8.250 nan 0.000 0.453 107 P HA -0.013 nan 4.420 nan 0.000 0.267 107 P C -1.269 176.046 177.300 0.026 0.000 1.205 107 P CA -0.152 62.959 63.100 0.019 0.000 0.765 107 P CB 0.417 32.129 31.700 0.020 0.000 0.828 108 L N 5.385 126.623 121.223 0.026 0.000 2.325 108 L HA 0.533 4.873 4.340 0.000 0.000 0.281 108 L C -1.119 175.770 176.870 0.030 0.000 1.004 108 L CA -0.315 54.544 54.840 0.031 0.000 0.823 108 L CB 0.742 42.819 42.059 0.031 0.000 1.236 108 L HN 0.243 nan 8.230 nan 0.000 0.415 109 I N 6.068 126.664 120.570 0.044 0.000 2.433 109 I HA 0.460 4.630 4.170 0.000 0.000 0.292 109 I C -0.598 175.541 176.117 0.035 0.000 1.001 109 I CA -0.521 60.813 61.300 0.057 0.000 1.119 109 I CB 1.876 39.957 38.000 0.136 0.000 1.289 109 I HN 0.512 nan 8.210 nan 0.000 0.438 110 I N 4.966 125.532 120.570 -0.006 0.000 2.474 110 I HA 0.630 4.800 4.170 0.000 0.000 0.294 110 I C -0.154 175.923 176.117 -0.067 0.000 1.005 110 I CA -0.608 60.638 61.300 -0.089 0.000 1.113 110 I CB 2.072 39.975 38.000 -0.161 0.000 1.289 110 I HN 0.585 nan 8.210 nan 0.000 0.436 111 A N 6.161 128.924 122.820 -0.095 0.000 2.330 111 A HA 0.793 5.113 4.320 0.000 0.000 0.313 111 A C -0.968 176.597 177.584 -0.032 0.000 1.124 111 A CA -0.494 51.589 52.037 0.076 0.000 0.774 111 A CB 1.369 20.549 19.000 0.299 0.000 1.198 111 A HN 0.422 nan 8.150 nan 0.000 0.465 112 V N 2.988 122.896 119.914 -0.010 0.000 2.448 112 V HA 0.483 4.603 4.120 0.000 0.000 0.295 112 V C -0.145 175.958 176.094 0.015 0.000 1.025 112 V CA -0.487 61.777 62.300 -0.059 0.000 0.859 112 V CB 1.512 33.294 31.823 -0.069 0.000 0.988 112 V HN 0.938 nan 8.190 nan 0.000 0.431 113 K N 2.489 122.920 120.400 0.050 0.000 2.385 113 K HA 0.801 5.121 4.320 0.000 0.000 0.248 113 K C 0.554 177.155 176.600 0.003 0.000 0.955 113 K CA -0.020 56.258 56.287 -0.015 0.000 0.816 113 K CB 2.180 34.653 32.500 -0.044 0.000 1.250 113 K HN 1.006 nan 8.250 nan 0.000 0.434 114 G N 0.314 109.085 108.800 -0.048 0.000 2.552 114 G HA2 -0.282 3.678 3.960 0.000 0.000 0.265 114 G HA3 -0.282 3.678 3.960 0.000 0.000 0.265 114 G C -0.285 174.526 174.900 -0.148 0.000 1.234 114 G CA -0.195 44.869 45.100 -0.060 0.000 0.944 114 G HN 0.795 nan 8.290 nan 0.000 0.568 115 V N -1.636 118.216 119.914 -0.103 0.000 2.686 115 V HA 0.711 4.831 4.120 0.000 0.000 0.295 115 V C 0.681 176.708 176.094 -0.111 0.000 1.055 115 V CA 0.444 62.654 62.300 -0.149 0.000 1.050 115 V CB 0.948 32.713 31.823 -0.097 0.000 0.984 115 V HN 2.481 nan 8.190 nan 0.000 0.482 116 A N 6.669 129.381 122.820 -0.180 0.000 2.569 116 A HA 0.778 5.098 4.320 0.000 0.000 0.282 116 A C -0.900 176.676 177.584 -0.013 0.000 1.165 116 A CA -0.447 51.587 52.037 -0.004 0.000 0.747 116 A CB 0.596 19.693 19.000 0.161 0.000 1.215 116 A HN 0.698 nan 8.150 nan 0.000 0.431 117 I N 2.249 122.797 120.570 -0.037 0.000 2.436 117 I HA 0.655 4.825 4.170 0.000 0.000 0.289 117 I C 1.111 177.198 176.117 -0.050 0.000 1.010 117 I CA 0.776 62.042 61.300 -0.057 0.000 1.098 117 I CB 0.647 38.595 38.000 -0.085 0.000 1.266 117 I HN 1.133 nan 8.210 nan 0.000 0.434 118 G N 6.646 115.391 108.800 -0.092 0.000 2.557 118 G HA2 -0.346 3.614 3.960 0.000 0.000 0.292 118 G HA3 -0.346 3.614 3.960 0.000 0.000 0.292 118 G C 1.099 176.105 174.900 0.177 0.000 1.162 118 G CA 0.584 45.595 45.100 -0.150 0.000 0.964 118 G HN 0.601 nan 8.290 nan 0.000 0.541 119 I N 2.449 123.162 120.570 0.238 0.000 2.530 119 I HA -0.018 4.152 4.170 0.000 0.000 0.257 119 I C 2.688 178.875 176.117 0.115 0.000 1.179 119 I CA 2.385 63.791 61.300 0.176 0.000 1.440 119 I CB -0.584 37.489 38.000 0.122 0.000 1.087 119 I HN 0.626 nan 8.210 nan 0.000 0.440 120 G N -0.225 108.606 108.800 0.052 0.000 2.448 120 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 120 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 120 G C 1.512 176.600 174.900 0.313 0.000 1.127 120 G CA 1.004 46.136 45.100 0.052 0.000 0.766 120 G HN 0.369 nan 8.290 nan 0.000 0.552 121 V N 1.228 121.299 119.914 0.262 0.000 2.500 121 V HA -0.079 4.041 4.120 0.000 0.000 0.243 121 V C 3.201 179.440 176.094 0.240 0.000 1.039 121 V CA 2.161 64.639 62.300 0.298 0.000 1.053 121 V CB -0.424 31.573 31.823 0.292 0.000 0.695 121 V HN 0.587 nan 8.190 nan 0.000 0.463 122 T N -1.276 113.414 114.554 0.225 0.000 2.951 122 T HA -0.091 4.259 4.350 0.000 0.000 0.268 122 T C 1.891 176.677 174.700 0.144 0.000 1.073 122 T CA 1.405 63.613 62.100 0.180 0.000 1.134 122 T CB -0.436 68.543 68.868 0.186 0.000 0.884 122 T HN 0.366 nan 8.240 nan 0.000 0.479 123 I N 0.744 121.414 120.570 0.167 0.000 2.493 123 I HA -0.003 4.167 4.170 0.000 0.000 0.254 123 I C 2.036 178.250 176.117 0.162 0.000 1.160 123 I CA 0.881 62.278 61.300 0.162 0.000 1.445 123 I CB -0.141 37.978 38.000 0.198 0.000 1.086 123 I HN 0.236 nan 8.210 nan 0.000 0.433 124 L N 0.029 121.361 121.223 0.183 0.000 2.191 124 L HA -0.206 4.134 4.340 0.000 0.000 0.212 124 L C 2.164 179.072 176.870 0.063 0.000 1.103 124 L CA 1.082 55.993 54.840 0.118 0.000 0.769 124 L CB -0.604 41.527 42.059 0.120 0.000 0.908 124 L HN 0.306 nan 8.230 nan 0.000 0.438 125 L N -0.500 120.764 121.223 0.069 0.000 2.552 125 L HA -0.085 4.255 4.340 0.000 0.000 0.227 125 L C 2.154 179.043 176.870 0.032 0.000 1.146 125 L CA 0.213 55.076 54.840 0.039 0.000 0.858 125 L CB -0.250 41.834 42.059 0.042 0.000 0.969 125 L HN 0.343 nan 8.230 nan 0.000 0.451 126 Q N -0.088 119.740 119.800 0.046 0.000 2.384 126 Q HA 0.283 4.623 4.340 0.000 0.000 0.207 126 Q C 0.870 176.889 176.000 0.031 0.000 0.904 126 Q CA 0.276 56.100 55.803 0.037 0.000 0.933 126 Q CB 0.215 28.981 28.738 0.047 0.000 1.077 126 Q HN 0.342 nan 8.270 nan 0.000 0.522 127 A N 1.579 124.417 122.820 0.031 0.000 2.322 127 A HA 0.215 4.535 4.320 0.000 0.000 0.269 127 A C 0.457 178.037 177.584 -0.007 0.000 1.094 127 A CA -0.408 51.638 52.037 0.015 0.000 0.807 127 A CB 0.538 19.543 19.000 0.009 0.000 1.047 127 A HN -0.007 nan 8.150 nan 0.000 0.487 128 D N 0.305 120.699 120.400 -0.009 0.000 2.162 128 D HA 0.073 4.713 4.640 0.000 0.000 0.203 128 D C 0.178 176.445 176.300 -0.055 0.000 0.967 128 D CA 1.319 55.308 54.000 -0.019 0.000 0.840 128 D CB 0.031 40.831 40.800 -0.001 0.000 0.972 128 D HN 0.453 nan 8.370 nan 0.000 0.482 129 L N 0.352 121.526 121.223 -0.081 0.000 2.409 129 L HA 0.496 4.836 4.340 0.000 0.000 0.262 129 L C -0.950 175.750 176.870 -0.283 0.000 0.992 129 L CA -0.922 53.792 54.840 -0.209 0.000 0.817 129 L CB 3.175 45.121 42.059 -0.188 0.000 1.350 129 L HN -0.357 nan 8.230 nan 0.000 0.411 130 V N 1.614 121.251 119.914 -0.462 0.000 2.577 130 V HA 0.522 4.642 4.120 0.000 0.000 0.303 130 V C -1.004 174.765 176.094 -0.541 0.000 1.042 130 V CA -0.455 61.638 62.300 -0.344 0.000 0.872 130 V CB 1.848 33.572 31.823 -0.164 0.000 0.998 130 V HN 0.394 nan 8.190 nan 0.000 0.423 131 F N 2.458 122.417 119.950 0.015 0.000 2.508 131 F HA 0.916 5.444 4.527 0.000 0.000 0.325 131 F C 0.436 176.258 175.800 0.038 0.000 1.090 131 F CA -0.463 57.555 58.000 0.029 0.000 0.945 131 F CB 2.194 41.212 39.000 0.030 0.000 1.156 131 F HN 0.655 nan 8.300 nan 0.000 0.463 132 A N 1.429 124.387 122.820 0.230 0.000 2.594 132 A HA 0.729 5.049 4.320 0.000 0.000 0.291 132 A C -1.597 176.053 177.584 0.110 0.000 1.105 132 A CA -0.748 51.382 52.037 0.155 0.000 0.694 132 A CB 1.495 20.627 19.000 0.221 0.000 1.291 132 A HN 0.703 nan 8.150 nan 0.000 0.410 133 D N -0.722 119.705 120.400 0.045 0.000 2.506 133 D HA 0.290 4.930 4.640 0.000 0.000 0.254 133 D C 0.141 176.461 176.300 0.033 0.000 1.089 133 D CA -0.704 53.310 54.000 0.023 0.000 1.050 133 D CB 0.502 41.282 40.800 -0.034 0.000 1.221 133 D HN 0.177 nan 8.370 nan 0.000 0.589 134 N N -1.352 117.363 118.700 0.025 0.000 2.571 134 N HA -0.056 4.684 4.740 0.000 0.000 0.189 134 N C 1.041 176.558 175.510 0.010 0.000 1.154 134 N CA 0.875 53.944 53.050 0.032 0.000 0.907 134 N CB -0.143 38.360 38.487 0.027 0.000 0.977 134 N HN 0.669 nan 8.380 nan 0.000 0.449 135 T N -3.226 111.319 114.554 -0.015 0.000 3.037 135 T HA 0.323 4.673 4.350 0.000 0.000 0.251 135 T C 0.938 175.587 174.700 -0.084 0.000 1.079 135 T CA -0.168 61.909 62.100 -0.038 0.000 1.067 135 T CB 0.096 68.943 68.868 -0.034 0.000 0.948 135 T HN 0.114 nan 8.240 nan 0.000 0.496 136 A N 1.531 124.281 122.820 -0.118 0.000 2.587 136 A HA 0.488 4.808 4.320 0.000 0.000 0.233 136 A C -0.087 177.256 177.584 -0.402 0.000 1.049 136 A CA -0.091 51.756 52.037 -0.317 0.000 0.754 136 A CB -0.279 18.481 19.000 -0.401 0.000 0.977 136 A HN 0.740 nan 8.150 nan 0.000 0.509 137 L N 2.663 123.541 121.223 -0.575 0.000 2.441 137 L HA 0.699 5.039 4.340 0.000 0.000 0.270 137 L C -1.504 174.981 176.870 -0.643 0.000 0.973 137 L CA -0.648 53.920 54.840 -0.453 0.000 0.842 137 L CB 0.898 42.823 42.059 -0.224 0.000 1.239 137 L HN 0.675 nan 8.230 nan 0.000 0.406 138 F N 3.072 122.719 119.950 -0.506 0.000 2.432 138 F HA 0.691 5.218 4.527 0.000 0.000 0.329 138 F C 0.163 175.556 175.800 -0.679 0.000 1.076 138 F CA -0.457 57.122 58.000 -0.703 0.000 1.018 138 F CB 1.607 39.864 39.000 -1.238 0.000 1.201 138 F HN 0.446 nan 8.300 nan 0.000 0.489 139 Q N 1.570 121.277 119.800 -0.155 0.000 2.426 139 Q HA 0.536 4.876 4.340 0.000 0.000 0.278 139 Q C -1.855 174.179 176.000 0.057 0.000 1.007 139 Q CA -0.572 55.238 55.803 0.012 0.000 0.850 139 Q CB 2.660 31.383 28.738 -0.025 0.000 1.427 139 Q HN 0.733 nan 8.270 nan 0.000 0.391 140 I N 4.487 125.125 120.570 0.113 0.000 2.502 140 I HA 0.307 4.477 4.170 0.000 0.000 0.276 140 I C -2.036 173.998 176.117 -0.137 0.000 1.057 140 I CA -1.809 59.472 61.300 -0.031 0.000 1.163 140 I CB 1.540 39.637 38.000 0.162 0.000 1.288 140 I HN 0.434 nan 8.210 nan 0.000 0.479 141 P HA 0.152 nan 4.420 nan 0.000 0.261 141 P C 1.250 178.469 177.300 -0.135 0.000 1.268 141 P CA 0.113 63.088 63.100 -0.207 0.000 0.833 141 P CB 0.082 31.662 31.700 -0.200 0.000 1.231 142 F N 0.175 120.201 119.950 0.126 0.000 2.091 142 F HA -0.200 4.327 4.527 0.000 0.000 0.299 142 F C 2.388 178.224 175.800 0.059 0.000 1.103 142 F CA 1.210 59.284 58.000 0.124 0.000 1.228 142 F CB -1.923 37.205 39.000 0.212 0.000 0.984 142 F HN -0.224 nan 8.300 nan 0.000 0.477 143 V N 0.028 120.077 119.914 0.224 0.000 2.407 143 V HA -0.267 3.853 4.120 0.000 0.000 0.248 143 V C 2.320 178.453 176.094 0.065 0.000 1.055 143 V CA 2.048 64.419 62.300 0.120 0.000 1.049 143 V CB -1.094 30.794 31.823 0.110 0.000 0.662 143 V HN 0.536 nan 8.190 nan 0.000 0.455 144 S N -1.087 114.648 115.700 0.059 0.000 2.603 144 S HA 0.099 4.569 4.470 0.000 0.000 0.229 144 S C 1.304 175.920 174.600 0.025 0.000 0.972 144 S CA 0.714 58.934 58.200 0.033 0.000 0.935 144 S CB -0.286 62.930 63.200 0.026 0.000 0.769 144 S HN 0.543 nan 8.310 nan 0.000 0.536 145 L N 0.333 121.580 121.223 0.039 0.000 2.906 145 L HA 0.433 4.773 4.340 0.000 0.000 0.255 145 L C 1.549 178.422 176.870 0.005 0.000 1.166 145 L CA 0.232 55.091 54.840 0.031 0.000 0.977 145 L CB 0.261 42.358 42.059 0.064 0.000 1.313 145 L HN 0.481 nan 8.230 nan 0.000 0.549 146 G N 0.571 109.371 108.800 -0.000 0.000 2.148 146 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 146 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 146 G C 0.137 174.992 174.900 -0.074 0.000 0.981 146 G CA 0.418 45.498 45.100 -0.033 0.000 0.670 146 G HN 0.238 nan 8.290 nan 0.000 0.528 147 L N -0.047 121.141 121.223 -0.059 0.000 2.578 147 L HA 0.839 5.179 4.340 0.000 0.000 0.259 147 L C 1.148 177.976 176.870 -0.071 0.000 1.082 147 L CA -0.317 54.407 54.840 -0.194 0.000 0.843 147 L CB 1.456 43.354 42.059 -0.268 0.000 1.535 147 L HN 0.385 nan 8.230 nan 0.000 0.510 148 S N -1.768 113.867 115.700 -0.108 0.000 2.810 148 S HA 0.711 5.181 4.470 0.000 0.000 0.315 148 S C -2.836 171.859 174.600 0.158 0.000 1.138 148 S CA -1.493 56.739 58.200 0.052 0.000 0.889 148 S CB 1.421 64.622 63.200 0.002 0.000 1.236 148 S HN 0.218 nan 8.310 nan 0.000 0.548 149 P HA 0.376 nan 4.420 nan 0.000 0.274 149 P C -0.666 176.600 177.300 -0.057 0.000 1.237 149 P CA -0.292 62.852 63.100 0.073 0.000 0.793 149 P CB 0.361 32.121 31.700 0.099 0.000 0.977 150 E N -0.440 119.637 120.200 -0.205 0.000 2.423 150 E HA 0.529 4.879 4.350 0.000 0.000 0.269 150 E C 0.104 176.674 176.600 -0.050 0.000 0.948 150 E CA -1.106 55.166 56.400 -0.212 0.000 0.802 150 E CB 0.746 30.096 29.700 -0.583 0.000 1.339 150 E HN 0.534 nan 8.360 nan 0.000 0.445 151 G N -0.286 108.520 108.800 0.010 0.000 2.168 151 G HA2 -0.200 3.760 3.960 0.000 0.000 0.257 151 G HA3 -0.200 3.760 3.960 0.000 0.000 0.257 151 G C 1.026 175.944 174.900 0.031 0.000 0.997 151 G CA 0.751 45.872 45.100 0.035 0.000 0.708 151 G HN 1.767 nan 8.290 nan 0.000 0.520 152 G N -1.329 107.480 108.800 0.015 0.000 2.153 152 G HA2 0.054 4.014 3.960 0.000 0.000 0.252 152 G HA3 0.054 4.014 3.960 0.000 0.000 0.252 152 G C 1.599 176.516 174.900 0.029 0.000 0.994 152 G CA 1.323 46.433 45.100 0.017 0.000 0.698 152 G HN 2.107 nan 8.290 nan 0.000 0.521 153 A N 0.590 123.437 122.820 0.044 0.000 1.978 153 A HA 0.122 4.442 4.320 0.000 0.000 0.220 153 A C 2.724 180.332 177.584 0.040 0.000 1.170 153 A CA 2.567 54.637 52.037 0.056 0.000 0.636 153 A CB -0.787 18.275 19.000 0.103 0.000 0.810 153 A HN 1.814 nan 8.150 nan 0.000 0.448 154 S N -0.615 115.112 115.700 0.045 0.000 2.419 154 S HA -0.259 4.211 4.470 0.000 0.000 0.235 154 S C 1.786 176.408 174.600 0.037 0.000 1.019 154 S CA 1.661 59.889 58.200 0.046 0.000 0.982 154 S CB -0.360 62.877 63.200 0.063 0.000 0.789 154 S HN 0.756 nan 8.310 nan 0.000 0.490 155 Q N 0.100 119.920 119.800 0.033 0.000 2.462 155 Q HA 0.362 4.702 4.340 0.000 0.000 0.224 155 Q C 2.284 178.291 176.000 0.013 0.000 0.911 155 Q CA 0.313 56.133 55.803 0.028 0.000 0.925 155 Q CB -0.144 28.611 28.738 0.029 0.000 1.063 155 Q HN 0.438 nan 8.270 nan 0.000 0.572 156 L N 0.775 122.004 121.223 0.011 0.000 2.093 156 L HA -0.146 4.194 4.340 0.000 0.000 0.208 156 L C 2.311 179.178 176.870 -0.004 0.000 1.085 156 L CA 0.634 55.476 54.840 0.004 0.000 0.755 156 L CB -0.273 41.792 42.059 0.010 0.000 0.904 156 L HN 0.199 nan 8.230 nan 0.000 0.435 157 L N -0.734 120.486 121.223 -0.005 0.000 2.109 157 L HA -0.093 4.247 4.340 0.000 0.000 0.207 157 L C 2.303 179.137 176.870 -0.060 0.000 1.086 157 L CA 1.394 56.217 54.840 -0.028 0.000 0.760 157 L CB -0.229 41.818 42.059 -0.020 0.000 0.910 157 L HN -0.102 nan 8.230 nan 0.000 0.437 158 V N -0.274 119.603 119.914 -0.061 0.000 2.407 158 V HA -0.299 3.821 4.120 0.000 0.000 0.248 158 V C 2.559 178.637 176.094 -0.026 0.000 1.055 158 V CA 2.004 64.263 62.300 -0.068 0.000 1.049 158 V CB -0.627 31.178 31.823 -0.030 0.000 0.662 158 V HN 0.456 nan 8.190 nan 0.000 0.455 159 K N -0.469 119.924 120.400 -0.012 0.000 2.103 159 K HA -0.193 4.127 4.320 0.000 0.000 0.204 159 K C 2.246 178.837 176.600 -0.016 0.000 1.052 159 K CA 1.365 57.649 56.287 -0.005 0.000 0.945 159 K CB -0.076 32.425 32.500 0.002 0.000 0.722 159 K HN 0.372 nan 8.250 nan 0.000 0.443 160 Q N 0.362 120.147 119.800 -0.026 0.000 2.123 160 Q HA 0.048 4.388 4.340 0.000 0.000 0.196 160 Q C 1.583 177.556 176.000 -0.046 0.000 0.958 160 Q CA 1.517 57.301 55.803 -0.032 0.000 0.841 160 Q CB 0.101 28.819 28.738 -0.032 0.000 0.915 160 Q HN 0.224 nan 8.270 nan 0.000 0.455 161 A N -0.782 122.001 122.820 -0.062 0.000 2.147 161 A HA 0.554 4.874 4.320 0.000 0.000 0.211 161 A C 0.835 178.379 177.584 -0.068 0.000 1.160 161 A CA 0.616 52.605 52.037 -0.080 0.000 0.781 161 A CB -0.309 18.619 19.000 -0.120 0.000 0.842 161 A HN 0.575 nan 8.150 nan 0.000 0.475 162 G N -2.342 106.426 108.800 -0.054 0.000 2.692 162 G HA2 -0.224 3.736 3.960 0.000 0.000 0.686 162 G HA3 -0.224 3.736 3.960 0.000 0.000 0.686 162 G C 0.109 174.979 174.900 -0.050 0.000 1.243 162 G CA 0.032 45.110 45.100 -0.037 0.000 0.782 162 G HN 0.680 nan 8.290 nan 0.000 0.625 163 Y N 0.568 120.781 120.300 -0.145 0.000 2.097 163 Y HA -0.193 4.357 4.550 0.000 0.000 0.282 163 Y C 2.836 178.661 175.900 -0.125 0.000 1.152 163 Y CA 2.956 60.961 58.100 -0.159 0.000 1.136 163 Y CB -0.311 38.023 38.460 -0.209 0.000 0.975 163 Y HN 0.807 nan 8.280 nan 0.000 0.498 164 H N -1.188 117.931 119.070 0.081 0.000 2.319 164 H HA -0.195 4.361 4.556 0.000 0.000 0.299 164 H C 2.163 177.395 175.328 -0.161 0.000 1.092 164 H CA 1.406 57.446 56.048 -0.014 0.000 1.302 164 H CB -0.033 29.738 29.762 0.015 0.000 1.373 164 H HN 0.080 nan 8.280 nan 0.000 0.497 165 K N 1.041 121.428 120.400 -0.022 0.000 2.057 165 K HA -0.047 4.273 4.320 0.000 0.000 0.206 165 K C 2.231 178.699 176.600 -0.220 0.000 1.050 165 K CA 1.140 57.350 56.287 -0.128 0.000 0.935 165 K CB -0.358 32.069 32.500 -0.121 0.000 0.715 165 K HN 0.255 nan 8.250 nan 0.000 0.439 166 A N 0.554 123.225 122.820 -0.248 0.000 1.908 166 A HA -0.101 4.219 4.320 0.000 0.000 0.218 166 A C 2.377 179.724 177.584 -0.396 0.000 1.181 166 A CA 2.173 54.035 52.037 -0.293 0.000 0.627 166 A CB -1.124 17.699 19.000 -0.295 0.000 0.818 166 A HN 0.412 nan 8.150 nan 0.000 0.445 167 A N -0.219 122.245 122.820 -0.594 0.000 1.877 167 A HA -0.189 4.131 4.320 0.000 0.000 0.216 167 A C 2.031 179.249 177.584 -0.610 0.000 1.186 167 A CA 1.906 53.401 52.037 -0.904 0.000 0.620 167 A CB -0.670 17.692 19.000 -1.064 0.000 0.822 167 A HN 0.718 nan 8.150 nan 0.000 0.443 168 E N 0.106 120.096 120.200 -0.350 0.000 2.065 168 E HA -0.240 4.110 4.350 0.000 0.000 0.201 168 E C 1.888 178.408 176.600 -0.133 0.000 1.016 168 E CA 1.794 58.080 56.400 -0.189 0.000 0.818 168 E CB -0.343 29.266 29.700 -0.151 0.000 0.749 168 E HN 0.613 nan 8.360 nan 0.000 0.453 169 L N 0.225 121.335 121.223 -0.188 0.000 2.141 169 L HA -0.142 4.198 4.340 0.000 0.000 0.209 169 L C 2.626 179.498 176.870 0.005 0.000 1.094 169 L CA 0.650 55.404 54.840 -0.143 0.000 0.763 169 L CB -0.306 41.572 42.059 -0.301 0.000 0.908 169 L HN 0.245 nan 8.230 nan 0.000 0.437 170 L N -1.759 119.466 121.223 0.003 0.000 2.102 170 L HA -0.083 4.257 4.340 0.000 0.000 0.202 170 L C 2.504 179.556 176.870 0.304 0.000 1.076 170 L CA 0.756 55.685 54.840 0.149 0.000 0.761 170 L CB -0.396 41.745 42.059 0.137 0.000 0.921 170 L HN 0.070 nan 8.230 nan 0.000 0.444 171 F N 0.440 120.398 119.950 0.013 0.000 2.113 171 F HA -0.176 4.351 4.527 0.000 0.000 0.297 171 F C 2.983 178.800 175.800 0.028 0.000 1.103 171 F CA 1.644 59.659 58.000 0.024 0.000 1.248 171 F CB -1.569 37.441 39.000 0.017 0.000 0.999 171 F HN 0.199 nan 8.300 nan 0.000 0.475 172 T N -1.993 112.696 114.554 0.225 0.000 2.985 172 T HA 0.227 4.577 4.350 0.000 0.000 0.266 172 T C 1.578 176.346 174.700 0.113 0.000 1.076 172 T CA 0.908 63.090 62.100 0.137 0.000 1.135 172 T CB -0.462 68.461 68.868 0.092 0.000 0.890 172 T HN 0.450 nan 8.240 nan 0.000 0.480 173 A N 1.201 124.095 122.820 0.123 0.000 2.847 173 A HA -0.210 4.110 4.320 0.000 0.000 0.263 173 A C 0.641 178.289 177.584 0.107 0.000 1.391 173 A CA 1.395 53.495 52.037 0.106 0.000 0.866 173 A CB -2.586 16.460 19.000 0.076 0.000 1.057 173 A HN 1.029 nan 8.150 nan 0.000 0.673 174 K N 0.301 120.779 120.400 0.131 0.000 2.138 174 K HA 0.451 4.771 4.320 0.000 0.000 0.251 174 K C -0.144 176.598 176.600 0.237 0.000 1.015 174 K CA -0.203 56.171 56.287 0.144 0.000 0.917 174 K CB 0.586 33.161 32.500 0.126 0.000 1.021 174 K HN 0.368 nan 8.250 nan 0.000 0.485 175 K N 1.423 121.931 120.400 0.180 0.000 2.185 175 K HA 0.285 4.605 4.320 0.000 0.000 0.271 175 K C -0.540 176.231 176.600 0.285 0.000 1.013 175 K CA -0.471 55.911 56.287 0.159 0.000 0.943 175 K CB 0.469 33.002 32.500 0.054 0.000 0.998 175 K HN 0.566 nan 8.250 nan 0.000 0.468 176 F N -0.751 119.276 119.950 0.127 0.000 2.662 176 F HA 0.484 5.011 4.527 0.000 0.000 0.312 176 F C -0.832 175.117 175.800 0.248 0.000 1.113 176 F CA -1.439 56.647 58.000 0.143 0.000 0.951 176 F CB 0.895 39.954 39.000 0.099 0.000 1.344 176 F HN 0.486 nan 8.300 nan 0.000 0.462 177 N N 0.839 119.761 118.700 0.371 0.000 2.563 177 N HA 0.595 5.335 4.740 0.000 0.000 0.288 177 N C 0.573 176.331 175.510 0.413 0.000 1.246 177 N CA -0.350 52.871 53.050 0.284 0.000 0.946 177 N CB 0.719 39.308 38.487 0.171 0.000 1.213 177 N HN 0.921 nan 8.380 nan 0.000 0.578 178 A N -0.400 122.633 122.820 0.355 0.000 1.917 178 A HA -0.241 4.079 4.320 0.000 0.000 0.219 178 A C 1.926 179.634 177.584 0.206 0.000 1.182 178 A CA 2.112 54.362 52.037 0.356 0.000 0.633 178 A CB -1.077 18.062 19.000 0.231 0.000 0.819 178 A HN 0.828 nan 8.150 nan 0.000 0.448 179 E N -0.252 120.043 120.200 0.159 0.000 2.077 179 E HA -0.116 4.234 4.350 0.000 0.000 0.193 179 E C 2.030 178.683 176.600 0.089 0.000 0.989 179 E CA 2.025 58.487 56.400 0.103 0.000 0.800 179 E CB -0.692 29.058 29.700 0.082 0.000 0.746 179 E HN 0.518 nan 8.360 nan 0.000 0.452 180 T N 0.132 114.767 114.554 0.135 0.000 2.777 180 T HA -0.084 4.266 4.350 0.000 0.000 0.266 180 T C 1.793 176.515 174.700 0.038 0.000 1.040 180 T CA 1.492 63.646 62.100 0.090 0.000 1.141 180 T CB -0.478 68.484 68.868 0.157 0.000 0.868 180 T HN 0.341 nan 8.240 nan 0.000 0.444 181 A N 1.156 124.046 122.820 0.117 0.000 1.933 181 A HA 0.006 4.326 4.320 0.000 0.000 0.218 181 A C 2.236 179.766 177.584 -0.090 0.000 1.175 181 A CA 1.210 53.198 52.037 -0.082 0.000 0.628 181 A CB -0.791 17.864 19.000 -0.575 0.000 0.814 181 A HN 0.418 nan 8.150 nan 0.000 0.444 182 L N -0.200 121.008 121.223 -0.025 0.000 2.046 182 L HA -0.205 4.135 4.340 0.000 0.000 0.208 182 L C 2.449 179.303 176.870 -0.028 0.000 1.077 182 L CA 2.248 57.077 54.840 -0.017 0.000 0.747 182 L CB -0.479 41.593 42.059 0.021 0.000 0.896 182 L HN 0.495 nan 8.230 nan 0.000 0.432 183 Q N -0.955 118.830 119.800 -0.025 0.000 2.297 183 Q HA -0.011 4.329 4.340 0.000 0.000 0.204 183 Q C 1.923 177.887 176.000 -0.060 0.000 0.962 183 Q CA 1.018 56.802 55.803 -0.033 0.000 0.879 183 Q CB -0.185 28.538 28.738 -0.025 0.000 0.947 183 Q HN 0.660 nan 8.270 nan 0.000 0.462 184 A N 0.032 122.798 122.820 -0.090 0.000 2.251 184 A HA 0.298 4.618 4.320 0.000 0.000 0.209 184 A C 1.518 179.048 177.584 -0.091 0.000 1.187 184 A CA 0.674 52.642 52.037 -0.116 0.000 0.823 184 A CB -0.282 18.604 19.000 -0.190 0.000 0.846 184 A HN 0.425 nan 8.150 nan 0.000 0.486 185 G N -0.909 107.847 108.800 -0.075 0.000 2.155 185 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 185 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 185 G C 0.793 175.646 174.900 -0.078 0.000 0.983 185 G CA 0.660 45.720 45.100 -0.067 0.000 0.676 185 G HN 0.463 nan 8.290 nan 0.000 0.528 186 L N -0.803 120.361 121.223 -0.098 0.000 2.240 186 L HA 0.204 4.544 4.340 0.000 0.000 0.211 186 L C 1.046 177.847 176.870 -0.114 0.000 1.106 186 L CA 0.741 55.518 54.840 -0.105 0.000 0.793 186 L CB 0.146 42.120 42.059 -0.142 0.000 0.927 186 L HN 0.193 nan 8.230 nan 0.000 0.446 187 V N -0.395 119.450 119.914 -0.115 0.000 2.495 187 V HA 0.153 4.273 4.120 0.000 0.000 0.298 187 V C 0.310 176.339 176.094 -0.109 0.000 1.031 187 V CA -0.581 61.661 62.300 -0.096 0.000 0.871 187 V CB 1.757 33.564 31.823 -0.027 0.000 0.988 187 V HN 0.084 nan 8.190 nan 0.000 0.432 188 N N 2.324 120.904 118.700 -0.201 0.000 2.171 188 N HA -0.017 4.724 4.740 0.000 0.000 0.184 188 N C 0.433 175.908 175.510 -0.059 0.000 1.021 188 N CA 1.067 54.001 53.050 -0.194 0.000 0.854 188 N CB 0.335 38.571 38.487 -0.419 0.000 0.994 188 N HN 0.785 nan 8.380 nan 0.000 0.426 189 E N -0.487 119.718 120.200 0.008 0.000 2.352 189 E HA 0.313 4.663 4.350 0.000 0.000 0.280 189 E C -1.513 175.203 176.600 0.193 0.000 0.930 189 E CA -0.453 56.044 56.400 0.162 0.000 0.765 189 E CB 1.515 31.409 29.700 0.323 0.000 1.219 189 E HN -0.048 nan 8.360 nan 0.000 0.434 190 I N 4.580 125.231 120.570 0.135 0.000 2.315 190 I HA 0.288 4.458 4.170 0.000 0.000 0.291 190 I C 0.270 176.447 176.117 0.101 0.000 1.006 190 I CA -0.549 60.823 61.300 0.121 0.000 1.265 190 I CB 1.001 39.056 38.000 0.091 0.000 1.387 190 I HN 0.287 nan 8.210 nan 0.000 0.475 191 V N 1.718 121.686 119.914 0.090 0.000 3.158 191 V HA 0.703 4.823 4.120 0.000 0.000 0.312 191 V C 0.717 176.815 176.094 0.007 0.000 1.214 191 V CA 0.010 62.333 62.300 0.039 0.000 1.064 191 V CB 1.243 33.071 31.823 0.008 0.000 1.127 191 V HN 0.687 nan 8.190 nan 0.000 0.459 192 E N -0.124 120.066 120.200 -0.016 0.000 2.076 192 E HA 0.003 4.353 4.350 0.000 0.000 0.190 192 E C 0.683 177.251 176.600 -0.054 0.000 0.979 192 E CA 1.381 57.765 56.400 -0.028 0.000 0.807 192 E CB -0.164 29.521 29.700 -0.025 0.000 0.761 192 E HN 0.923 nan 8.360 nan 0.000 0.454 193 D N -1.662 118.697 120.400 -0.068 0.000 2.469 193 D HA 0.603 5.243 4.640 0.000 0.000 0.251 193 D C 0.506 176.742 176.300 -0.106 0.000 1.173 193 D CA 0.190 54.130 54.000 -0.100 0.000 0.882 193 D CB 1.127 41.882 40.800 -0.076 0.000 1.129 193 D HN 0.110 nan 8.370 nan 0.000 0.549 194 A N 3.499 126.233 122.820 -0.144 0.000 1.970 194 A HA -0.102 4.218 4.320 0.000 0.000 0.216 194 A C 1.168 178.807 177.584 0.091 0.000 1.170 194 A CA 0.827 52.837 52.037 -0.044 0.000 0.645 194 A CB -0.451 18.537 19.000 -0.021 0.000 0.816 194 A HN 0.593 nan 8.150 nan 0.000 0.447 195 Y N -0.122 120.155 120.300 -0.038 0.000 2.373 195 Y HA 0.086 4.636 4.550 0.000 0.000 0.293 195 Y C 2.723 178.587 175.900 -0.061 0.000 1.129 195 Y CA 0.002 58.077 58.100 -0.041 0.000 1.226 195 Y CB -1.121 37.316 38.460 -0.039 0.000 1.000 195 Y HN 0.339 nan 8.280 nan 0.000 0.549 196 A N -0.502 122.353 122.820 0.058 0.000 1.898 196 A HA -0.087 4.233 4.320 0.000 0.000 0.214 196 A C 2.323 179.852 177.584 -0.093 0.000 1.183 196 A CA 1.805 53.833 52.037 -0.015 0.000 0.622 196 A CB -1.009 17.972 19.000 -0.032 0.000 0.824 196 A HN 0.349 nan 8.150 nan 0.000 0.444 197 T N 0.548 114.994 114.554 -0.180 0.000 2.708 197 T HA -0.027 4.323 4.350 0.000 0.000 0.266 197 T C 2.248 176.681 174.700 -0.446 0.000 1.037 197 T CA 1.581 63.447 62.100 -0.390 0.000 1.146 197 T CB -0.467 68.033 68.868 -0.613 0.000 0.865 197 T HN 0.561 nan 8.240 nan 0.000 0.435 198 A N 1.453 124.108 122.820 -0.274 0.000 1.883 198 A HA -0.203 4.117 4.320 0.000 0.000 0.217 198 A C 2.296 179.876 177.584 -0.006 0.000 1.186 198 A CA 2.135 54.148 52.037 -0.041 0.000 0.624 198 A CB -0.836 18.243 19.000 0.132 0.000 0.822 198 A HN 0.457 nan 8.150 nan 0.000 0.444 199 Q N -0.070 119.724 119.800 -0.010 0.000 2.084 199 Q HA -0.015 4.325 4.340 0.000 0.000 0.202 199 Q C 1.975 177.971 176.000 -0.006 0.000 0.978 199 Q CA 2.324 58.127 55.803 0.000 0.000 0.844 199 Q CB -0.640 28.100 28.738 0.004 0.000 0.898 199 Q HN 0.538 nan 8.270 nan 0.000 0.426 200 A N -0.691 122.106 122.820 -0.038 0.000 1.898 200 A HA -0.129 4.191 4.320 0.000 0.000 0.216 200 A C 2.302 179.890 177.584 0.007 0.000 1.181 200 A CA 1.827 53.847 52.037 -0.029 0.000 0.620 200 A CB -1.003 17.957 19.000 -0.066 0.000 0.819 200 A HN 0.497 nan 8.150 nan 0.000 0.442 201 T N 0.517 115.062 114.554 -0.015 0.000 2.708 201 T HA -0.059 4.291 4.350 0.000 0.000 0.266 201 T C 2.256 177.031 174.700 0.123 0.000 1.037 201 T CA 1.688 63.837 62.100 0.082 0.000 1.146 201 T CB -0.555 68.384 68.868 0.118 0.000 0.865 201 T HN 0.605 nan 8.240 nan 0.000 0.435 202 A N 1.560 124.433 122.820 0.088 0.000 1.892 202 A HA -0.267 4.053 4.320 0.000 0.000 0.218 202 A C 2.289 179.905 177.584 0.052 0.000 1.188 202 A CA 1.997 54.074 52.037 0.066 0.000 0.631 202 A CB -0.826 18.204 19.000 0.049 0.000 0.822 202 A HN 0.597 nan 8.150 nan 0.000 0.447 203 Q N -1.836 117.997 119.800 0.055 0.000 2.096 203 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 203 Q C 2.140 178.190 176.000 0.084 0.000 0.982 203 Q CA 1.830 57.665 55.803 0.053 0.000 0.850 203 Q CB -0.364 28.402 28.738 0.046 0.000 0.901 203 Q HN 0.935 nan 8.270 nan 0.000 0.422 204 H N 0.798 119.873 119.070 0.009 0.000 2.353 204 H HA -0.075 4.481 4.556 0.000 0.000 0.300 204 H C 1.754 177.094 175.328 0.019 0.000 1.090 204 H CA 1.550 57.606 56.048 0.013 0.000 1.327 204 H CB -0.217 29.554 29.762 0.015 0.000 1.383 204 H HN 0.130 nan 8.280 nan 0.000 0.508 205 L N 0.005 121.149 121.223 -0.131 0.000 2.093 205 L HA -0.123 4.217 4.340 0.000 0.000 0.208 205 L C 2.688 179.491 176.870 -0.113 0.000 1.085 205 L CA 1.574 56.305 54.840 -0.182 0.000 0.755 205 L CB -0.926 41.097 42.059 -0.059 0.000 0.904 205 L HN 0.503 nan 8.230 nan 0.000 0.435 206 T N -2.214 112.309 114.554 -0.051 0.000 2.881 206 T HA -0.136 4.214 4.350 0.000 0.000 0.270 206 T C 1.792 176.470 174.700 -0.037 0.000 1.068 206 T CA 1.005 63.087 62.100 -0.030 0.000 1.131 206 T CB -0.262 68.602 68.868 -0.006 0.000 0.871 206 T HN 0.320 nan 8.240 nan 0.000 0.479 207 A N 0.640 123.430 122.820 -0.049 0.000 2.167 207 A HA 0.468 4.788 4.320 0.000 0.000 0.214 207 A C 1.084 178.634 177.584 -0.058 0.000 1.151 207 A CA 0.087 52.104 52.037 -0.033 0.000 0.735 207 A CB -0.417 18.588 19.000 0.009 0.000 0.802 207 A HN 0.590 nan 8.150 nan 0.000 0.467 208 L N -0.171 120.989 121.223 -0.105 0.000 2.387 208 L HA 0.368 4.708 4.340 0.000 0.000 0.266 208 L C -2.385 174.452 176.870 -0.055 0.000 1.059 208 L CA -2.387 52.396 54.840 -0.095 0.000 0.801 208 L CB 0.769 42.734 42.059 -0.156 0.000 1.223 208 L HN -0.048 nan 8.230 nan 0.000 0.456 209 P HA 0.040 nan 4.420 nan 0.000 0.271 209 P C 0.443 177.731 177.300 -0.021 0.000 1.220 209 P CA -0.140 62.947 63.100 -0.022 0.000 0.768 209 P CB 0.805 32.497 31.700 -0.014 0.000 0.848 210 L N 3.876 125.089 121.223 -0.016 0.000 2.046 210 L HA -0.182 4.159 4.340 0.000 0.000 0.208 210 L C 2.014 178.880 176.870 -0.008 0.000 1.077 210 L CA 2.099 56.931 54.840 -0.012 0.000 0.747 210 L CB -0.653 41.402 42.059 -0.008 0.000 0.896 210 L HN 0.398 nan 8.230 nan 0.000 0.432 211 A N -1.214 121.603 122.820 -0.005 0.000 1.969 211 A HA -0.145 4.175 4.320 0.000 0.000 0.218 211 A C 2.359 179.942 177.584 -0.002 0.000 1.169 211 A CA 1.731 53.767 52.037 -0.002 0.000 0.635 211 A CB -0.726 18.274 19.000 -0.001 0.000 0.810 211 A HN 0.526 nan 8.150 nan 0.000 0.445 212 S N -0.022 115.675 115.700 -0.004 0.000 2.368 212 S HA -0.105 4.365 4.470 0.000 0.000 0.225 212 S C 1.822 176.420 174.600 -0.003 0.000 1.030 212 S CA 1.464 59.662 58.200 -0.004 0.000 0.999 212 S CB -0.437 62.759 63.200 -0.007 0.000 0.844 212 S HN 0.521 nan 8.310 nan 0.000 0.459 213 L N 1.252 122.470 121.223 -0.008 0.000 2.046 213 L HA -0.121 4.219 4.340 0.000 0.000 0.208 213 L C 2.587 179.458 176.870 0.001 0.000 1.077 213 L CA 1.324 56.160 54.840 -0.006 0.000 0.747 213 L CB -0.389 41.661 42.059 -0.014 0.000 0.896 213 L HN 0.276 nan 8.230 nan 0.000 0.432 214 K N -0.083 120.318 120.400 0.002 0.000 2.025 214 K HA -0.260 4.060 4.320 0.000 0.000 0.207 214 K C 2.228 178.833 176.600 0.009 0.000 1.049 214 K CA 1.578 57.868 56.287 0.006 0.000 0.933 214 K CB 0.011 32.514 32.500 0.005 0.000 0.714 214 K HN 0.063 nan 8.250 nan 0.000 0.438 215 Q N 0.439 120.244 119.800 0.008 0.000 2.167 215 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 215 Q C 1.631 177.640 176.000 0.015 0.000 0.970 215 Q CA 2.133 57.943 55.803 0.011 0.000 0.855 215 Q CB -0.315 28.428 28.738 0.008 0.000 0.911 215 Q HN 0.305 nan 8.270 nan 0.000 0.438 216 T N 0.217 114.778 114.554 0.013 0.000 2.737 216 T HA -0.125 4.225 4.350 0.000 0.000 0.265 216 T C 1.573 176.286 174.700 0.022 0.000 1.038 216 T CA 1.507 63.616 62.100 0.016 0.000 1.144 216 T CB -0.217 68.658 68.868 0.012 0.000 0.866 216 T HN 0.361 nan 8.240 nan 0.000 0.434 217 K N 1.047 121.458 120.400 0.018 0.000 2.057 217 K HA -0.007 4.313 4.320 0.000 0.000 0.207 217 K C 2.474 179.090 176.600 0.026 0.000 1.049 217 K CA 1.185 57.484 56.287 0.020 0.000 0.931 217 K CB -0.334 32.174 32.500 0.014 0.000 0.714 217 K HN 0.250 nan 8.250 nan 0.000 0.440 218 A N 1.160 123.996 122.820 0.026 0.000 1.940 218 A HA -0.150 4.170 4.320 0.000 0.000 0.219 218 A C 2.095 179.715 177.584 0.059 0.000 1.176 218 A CA 1.409 53.466 52.037 0.033 0.000 0.631 218 A CB -0.593 18.424 19.000 0.027 0.000 0.814 218 A HN 0.349 nan 8.150 nan 0.000 0.446 219 L N -1.388 119.870 121.223 0.058 0.000 2.109 219 L HA -0.127 4.213 4.340 0.000 0.000 0.207 219 L C 2.781 179.729 176.870 0.129 0.000 1.086 219 L CA 1.184 56.071 54.840 0.079 0.000 0.760 219 L CB -0.331 41.751 42.059 0.039 0.000 0.910 219 L HN 0.419 nan 8.230 nan 0.000 0.437 220 M N -0.733 118.922 119.600 0.091 0.000 2.254 220 M HA -0.146 4.334 4.480 0.000 0.000 0.265 220 M C 0.944 177.299 176.300 0.091 0.000 1.066 220 M CA 1.519 56.878 55.300 0.099 0.000 1.123 220 M CB -0.030 32.600 32.600 0.050 0.000 1.388 220 M HN 0.025 nan 8.290 nan 0.000 0.425 221 K N 0.091 120.517 120.400 0.043 0.000 2.965 221 K HA 0.104 4.424 4.320 0.000 0.000 0.216 221 K C 0.669 177.229 176.600 -0.067 0.000 1.164 221 K CA -0.088 56.174 56.287 -0.041 0.000 1.153 221 K CB -0.203 32.281 32.500 -0.027 0.000 1.045 221 K HN 0.452 nan 8.250 nan 0.000 0.460 222 H N 0.106 119.177 119.070 0.002 0.000 2.457 222 H HA -0.126 4.430 4.556 0.000 0.000 0.297 222 H C 0.971 176.299 175.328 0.001 0.000 1.092 222 H CA 1.648 57.697 56.048 0.001 0.000 1.309 222 H CB -0.068 29.694 29.762 0.000 0.000 1.382 222 H HN 0.222 nan 8.280 nan 0.000 0.535 223 D N 0.812 120.787 120.400 -0.707 0.000 2.460 223 D HA -0.042 4.598 4.640 0.000 0.000 0.229 223 D C 1.645 177.828 176.300 -0.195 0.000 1.170 223 D CA -0.318 53.433 54.000 -0.416 0.000 0.827 223 D CB -0.174 40.324 40.800 -0.503 0.000 0.973 223 D HN 0.388 nan 8.370 nan 0.000 0.496 224 L N 0.977 122.121 121.223 -0.132 0.000 2.079 224 L HA -0.167 4.173 4.340 0.000 0.000 0.210 224 L C 1.237 178.078 176.870 -0.049 0.000 1.081 224 L CA 1.908 56.705 54.840 -0.072 0.000 0.752 224 L CB -0.513 41.521 42.059 -0.042 0.000 0.896 224 L HN -0.146 nan 8.230 nan 0.000 0.433 225 D N -0.871 119.504 120.400 -0.040 0.000 2.123 225 D HA -0.209 4.431 4.640 0.000 0.000 0.196 225 D C 2.188 178.469 176.300 -0.031 0.000 0.992 225 D CA 1.243 55.227 54.000 -0.027 0.000 0.833 225 D CB -0.064 40.725 40.800 -0.017 0.000 0.954 225 D HN 0.400 nan 8.370 nan 0.000 0.455 226 Q N 0.216 119.992 119.800 -0.040 0.000 2.079 226 Q HA -0.001 4.339 4.340 0.000 0.000 0.200 226 Q C 2.404 178.384 176.000 -0.033 0.000 0.974 226 Q CA 0.528 56.309 55.803 -0.036 0.000 0.840 226 Q CB -0.266 28.448 28.738 -0.041 0.000 0.898 226 Q HN 0.391 nan 8.270 nan 0.000 0.430 227 I N -0.069 120.475 120.570 -0.044 0.000 2.163 227 I HA -0.272 3.898 4.170 0.000 0.000 0.243 227 I C 1.680 177.785 176.117 -0.021 0.000 1.085 227 I CA 0.853 62.134 61.300 -0.031 0.000 1.347 227 I CB -0.404 37.573 38.000 -0.038 0.000 1.044 227 I HN 0.215 nan 8.210 nan 0.000 0.408 228 I N 1.083 121.639 120.570 -0.023 0.000 2.179 228 I HA -0.257 3.913 4.170 0.000 0.000 0.242 228 I C 2.517 178.620 176.117 -0.023 0.000 1.088 228 I CA 1.759 63.047 61.300 -0.020 0.000 1.357 228 I CB -1.348 36.641 38.000 -0.018 0.000 1.051 228 I HN 0.370 nan 8.210 nan 0.000 0.409 229 E N 0.077 120.264 120.200 -0.021 0.000 2.085 229 E HA -0.264 4.086 4.350 0.000 0.000 0.194 229 E C 2.372 178.974 176.600 0.004 0.000 0.994 229 E CA 1.647 58.036 56.400 -0.018 0.000 0.801 229 E CB -0.532 29.152 29.700 -0.026 0.000 0.743 229 E HN 0.515 nan 8.360 nan 0.000 0.453 230 C N 0.911 120.216 119.300 0.008 0.000 2.446 230 C HA -0.081 4.379 4.460 0.000 0.000 0.277 230 C C 2.580 177.571 174.990 0.002 0.000 1.275 230 C CA 0.371 59.410 59.018 0.035 0.000 1.727 230 C CB -0.907 26.849 27.740 0.026 0.000 2.010 230 C HN 0.370 nan 8.230 nan 0.000 0.486 231 I N 1.117 121.671 120.570 -0.026 0.000 2.163 231 I HA -0.189 3.981 4.170 0.000 0.000 0.243 231 I C 2.235 178.249 176.117 -0.171 0.000 1.085 231 I CA 2.008 63.266 61.300 -0.069 0.000 1.347 231 I CB -0.641 37.341 38.000 -0.029 0.000 1.044 231 I HN 0.347 nan 8.210 nan 0.000 0.408 232 D N -0.363 119.962 120.400 -0.125 0.000 2.117 232 D HA -0.232 4.408 4.640 0.000 0.000 0.197 232 D C 2.039 178.261 176.300 -0.130 0.000 0.987 232 D CA 1.487 55.390 54.000 -0.162 0.000 0.829 232 D CB -0.414 40.335 40.800 -0.086 0.000 0.961 232 D HN 0.416 nan 8.370 nan 0.000 0.460 233 H N 1.229 120.214 119.070 -0.141 0.000 2.357 233 H HA -0.010 4.546 4.556 0.000 0.000 0.301 233 H C 1.746 177.001 175.328 -0.122 0.000 1.082 233 H CA 1.682 57.665 56.048 -0.109 0.000 1.342 233 H CB 0.057 29.779 29.762 -0.066 0.000 1.389 233 H HN 0.144 nan 8.280 nan 0.000 0.511 234 E N -0.160 119.892 120.200 -0.246 0.000 2.077 234 E HA -0.154 4.196 4.350 0.000 0.000 0.193 234 E C 2.370 178.791 176.600 -0.298 0.000 0.989 234 E CA 0.775 57.016 56.400 -0.266 0.000 0.800 234 E CB -0.168 29.442 29.700 -0.149 0.000 0.746 234 E HN 0.607 nan 8.360 nan 0.000 0.452 235 A N 2.067 124.558 122.820 -0.547 0.000 1.908 235 A HA -0.281 4.039 4.320 0.000 0.000 0.218 235 A C 2.069 179.413 177.584 -0.399 0.000 1.181 235 A CA 1.991 53.455 52.037 -0.956 0.000 0.627 235 A CB -0.646 17.452 19.000 -1.504 0.000 0.818 235 A HN 0.435 nan 8.150 nan 0.000 0.445 236 E N -0.227 119.811 120.200 -0.271 0.000 2.107 236 E HA -0.103 4.247 4.350 0.000 0.000 0.191 236 E C 1.870 178.413 176.600 -0.096 0.000 0.982 236 E CA 1.122 57.441 56.400 -0.135 0.000 0.809 236 E CB -0.464 29.188 29.700 -0.080 0.000 0.756 236 E HN 0.626 nan 8.360 nan 0.000 0.459 237 I N 0.382 120.860 120.570 -0.153 0.000 2.226 237 I HA -0.202 3.968 4.170 0.000 0.000 0.245 237 I C 2.376 178.473 176.117 -0.033 0.000 1.100 237 I CA 1.171 62.400 61.300 -0.119 0.000 1.374 237 I CB -0.328 37.553 38.000 -0.199 0.000 1.057 237 I HN 0.085 nan 8.210 nan 0.000 0.413 238 F N 1.250 121.109 119.950 -0.152 0.000 2.134 238 F HA -0.225 4.302 4.527 0.000 0.000 0.299 238 F C 2.507 178.292 175.800 -0.026 0.000 1.097 238 F CA 1.527 59.482 58.000 -0.074 0.000 1.264 238 F CB 0.014 39.003 39.000 -0.019 0.000 1.001 238 F HN -0.065 nan 8.300 nan 0.000 0.479 239 M N -0.251 119.482 119.600 0.222 0.000 2.562 239 M HA -0.097 4.383 4.480 0.000 0.000 0.257 239 M C 1.899 178.215 176.300 0.027 0.000 1.099 239 M CA 1.083 56.473 55.300 0.150 0.000 1.099 239 M CB -1.178 31.506 32.600 0.141 0.000 1.427 239 M HN 0.311 nan 8.290 nan 0.000 0.489 240 Q N -0.194 119.599 119.800 -0.012 0.000 2.083 240 Q HA -0.020 4.320 4.340 0.000 0.000 0.198 240 Q C 0.934 176.898 176.000 -0.061 0.000 0.969 240 Q CA 0.687 56.470 55.803 -0.033 0.000 0.838 240 Q CB 0.241 28.956 28.738 -0.038 0.000 0.900 240 Q HN 0.365 nan 8.270 nan 0.000 0.436 241 R N 0.000 120.434 120.500 -0.111 0.000 2.786 241 R HA 0.000 4.340 4.340 0.000 0.000 0.208 241 R CA 0.000 56.007 56.100 -0.155 0.000 0.921 241 R CB 0.000 30.126 30.300 -0.289 0.000 0.687 241 R HN 0.000 nan 8.270 nan 0.000 0.535