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 1bzm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASPDWGYDDK NGPEQWSKLY PIANGNNQSP VDIKTSETKH DTSLKPISVS DATA SEQUENCE YNPATAKEII NVGHSFHVNF EDNDNRSVLK GGPFSDSYRL FQFHFHWGST DATA SEQUENCE NEHGSEHTVD GVKYSAELHV AHWNSAKYSS LAEAASKADG LAVIGVLMKV DATA SEQUENCE GEANPKLQKV LDALQAIKTK GKRAPFTNFD PSTLLPSSLD FWTYPGSLTH DATA SEQUENCE PPLYESVTWI ICKESISVSS EQLAQFRSLL SNVEGDNAVP MQHNNRPTQP DATA SEQUENCE LKGRTVRASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 51.989 52.037 -0.081 0.000 0.836 1 A CB 0.000 18.935 19.000 -0.109 0.000 0.831 2 S N 2.409 118.126 115.700 0.028 0.000 2.399 2 S HA 0.462 4.931 4.470 -0.003 0.000 0.215 2 S C -0.607 174.024 174.600 0.052 0.000 1.456 2 S CA -0.417 57.812 58.200 0.049 0.000 1.199 2 S CB 1.005 64.222 63.200 0.028 0.000 1.063 2 S HN 0.564 nan 8.310 nan 0.000 0.476 3 P HA -0.178 nan 4.420 nan 0.000 0.222 3 P C -0.570 176.853 177.300 0.204 0.000 0.846 3 P CA 0.937 64.140 63.100 0.171 0.000 1.068 3 P CB -0.417 31.346 31.700 0.105 0.000 0.669 4 D N -0.532 119.918 120.400 0.083 0.000 3.441 4 D HA -0.117 4.521 4.640 -0.003 0.000 0.205 4 D C -0.402 176.001 176.300 0.172 0.000 1.131 4 D CA 1.080 55.091 54.000 0.019 0.000 1.030 4 D CB -0.820 39.981 40.800 0.001 0.000 0.783 4 D HN 0.473 nan 8.370 nan 0.000 0.389 5 W N 1.244 122.558 121.300 0.025 0.000 3.107 5 W HA 0.713 5.371 4.660 -0.002 0.000 0.331 5 W C -0.032 176.489 176.519 0.004 0.000 1.204 5 W CA -0.625 56.734 57.345 0.023 0.000 1.184 5 W CB 0.857 30.172 29.460 -0.242 0.000 1.421 5 W HN 0.361 nan 8.180 nan 0.000 0.544 6 G N 0.461 109.474 108.800 0.354 0.000 2.846 6 G HA2 0.492 4.450 3.960 -0.003 0.000 0.299 6 G HA3 0.492 4.450 3.960 -0.003 0.000 0.299 6 G C -1.967 173.077 174.900 0.240 0.000 1.242 6 G CA -0.594 44.566 45.100 0.100 0.000 0.800 6 G HN 0.473 nan 8.290 nan 0.000 0.538 7 Y N 0.276 120.743 120.300 0.279 0.000 2.557 7 Y HA 0.337 4.885 4.550 -0.003 0.000 0.247 7 Y C 0.408 176.452 175.900 0.240 0.000 1.164 7 Y CA -0.542 57.720 58.100 0.270 0.000 1.218 7 Y CB 0.880 39.455 38.460 0.191 0.000 1.210 7 Y HN 0.194 nan 8.280 nan 0.000 0.529 8 D N -0.097 120.462 120.400 0.265 0.000 2.432 8 D HA 0.034 4.673 4.640 -0.003 0.000 0.258 8 D C 0.629 177.009 176.300 0.133 0.000 1.146 8 D CA -0.037 54.085 54.000 0.203 0.000 1.015 8 D CB 0.963 41.848 40.800 0.142 0.000 1.107 8 D HN 0.021 nan 8.370 nan 0.000 0.529 9 D N 0.167 120.627 120.400 0.100 0.000 2.116 9 D HA -0.190 4.449 4.640 -0.003 0.000 0.193 9 D C 1.695 178.022 176.300 0.046 0.000 0.998 9 D CA 1.389 55.421 54.000 0.054 0.000 0.836 9 D CB 0.070 40.896 40.800 0.043 0.000 0.951 9 D HN 0.361 nan 8.370 nan 0.000 0.449 10 K N 0.034 120.471 120.400 0.062 0.000 2.057 10 K HA -0.020 4.298 4.320 -0.003 0.000 0.206 10 K C 0.787 177.442 176.600 0.092 0.000 1.050 10 K CA 1.304 57.630 56.287 0.065 0.000 0.935 10 K CB 0.102 32.640 32.500 0.063 0.000 0.715 10 K HN 0.094 nan 8.250 nan 0.000 0.439 11 N N -0.301 118.476 118.700 0.128 0.000 2.241 11 N HA 0.132 4.870 4.740 -0.003 0.000 0.238 11 N C -0.223 175.474 175.510 0.313 0.000 1.244 11 N CA -0.456 52.728 53.050 0.223 0.000 0.880 11 N CB 1.356 39.966 38.487 0.205 0.000 1.179 11 N HN 0.154 nan 8.380 nan 0.000 0.513 12 G N 1.576 110.439 108.800 0.105 0.000 2.683 12 G HA2 0.083 4.041 3.960 -0.003 0.000 0.260 12 G HA3 0.083 4.041 3.960 -0.003 0.000 0.260 12 G C -1.538 172.864 174.900 -0.831 0.000 1.238 12 G CA -0.720 44.302 45.100 -0.131 0.000 0.934 12 G HN -0.118 nan 8.290 nan 0.000 0.534 13 P HA -0.096 nan 4.420 nan 0.000 0.216 13 P C 1.473 178.294 177.300 -0.798 0.000 1.150 13 P CA 1.031 63.109 63.100 -1.703 0.000 0.843 13 P CB 0.242 31.274 31.700 -1.113 0.000 0.787 14 E N -0.951 118.990 120.200 -0.431 0.000 2.478 14 E HA -0.124 4.225 4.350 -0.003 0.000 0.198 14 E C 1.758 178.283 176.600 -0.124 0.000 1.046 14 E CA 0.615 56.887 56.400 -0.212 0.000 0.870 14 E CB -0.275 29.343 29.700 -0.137 0.000 0.818 14 E HN 0.425 nan 8.360 nan 0.000 0.527 15 Q N -1.087 118.638 119.800 -0.126 0.000 2.353 15 Q HA -0.008 4.330 4.340 -0.003 0.000 0.240 15 Q C 1.212 177.315 176.000 0.172 0.000 0.868 15 Q CA -0.147 55.671 55.803 0.025 0.000 0.944 15 Q CB 0.281 29.048 28.738 0.048 0.000 1.104 15 Q HN 0.233 nan 8.270 nan 0.000 0.531 16 W N 1.494 122.821 121.300 0.045 0.000 2.313 16 W HA -0.194 4.465 4.660 -0.003 0.000 0.293 16 W C 2.412 178.997 176.519 0.110 0.000 1.216 16 W CA 1.581 58.973 57.345 0.079 0.000 1.223 16 W CB -1.354 28.081 29.460 -0.042 0.000 1.138 16 W HN 0.276 nan 8.180 nan 0.000 0.535 17 S N 0.139 115.995 115.700 0.259 0.000 2.399 17 S HA -0.185 4.284 4.470 -0.003 0.000 0.231 17 S C 1.699 176.361 174.600 0.104 0.000 1.022 17 S CA 1.329 59.623 58.200 0.156 0.000 0.983 17 S CB -0.536 62.717 63.200 0.089 0.000 0.803 17 S HN 0.308 nan 8.310 nan 0.000 0.480 18 K N 0.501 120.961 120.400 0.099 0.000 2.211 18 K HA 0.100 4.418 4.320 -0.003 0.000 0.204 18 K C 1.886 178.490 176.600 0.007 0.000 1.047 18 K CA 1.210 57.526 56.287 0.048 0.000 0.935 18 K CB -0.220 32.310 32.500 0.050 0.000 0.728 18 K HN 0.399 nan 8.250 nan 0.000 0.452 19 L N -0.906 120.321 121.223 0.007 0.000 2.388 19 L HA 0.064 4.403 4.340 -0.003 0.000 0.209 19 L C -0.031 176.571 176.870 -0.446 0.000 1.061 19 L CA 0.489 55.198 54.840 -0.219 0.000 0.834 19 L CB 0.415 42.321 42.059 -0.255 0.000 1.029 19 L HN 0.086 nan 8.230 nan 0.000 0.473 20 Y N -0.330 119.949 120.300 -0.036 0.000 2.526 20 Y HA 0.311 4.860 4.550 -0.002 0.000 0.328 20 Y C -1.763 174.106 175.900 -0.052 0.000 0.995 20 Y CA -2.351 55.693 58.100 -0.093 0.000 1.304 20 Y CB 0.455 38.800 38.460 -0.192 0.000 1.096 20 Y HN -0.073 nan 8.280 nan 0.000 0.499 21 P HA -0.155 nan 4.420 nan 0.000 0.221 21 P C 1.226 178.547 177.300 0.035 0.000 1.145 21 P CA 1.467 64.586 63.100 0.031 0.000 0.795 21 P CB 0.283 31.985 31.700 0.003 0.000 0.775 22 I N -1.146 119.441 120.570 0.029 0.000 2.916 22 I HA -0.131 4.037 4.170 -0.003 0.000 0.267 22 I C 2.109 178.241 176.117 0.025 0.000 1.263 22 I CA 0.882 62.189 61.300 0.012 0.000 1.471 22 I CB -0.955 37.029 38.000 -0.027 0.000 1.089 22 I HN -0.075 nan 8.210 nan 0.000 0.468 23 A N 1.694 124.546 122.820 0.054 0.000 2.076 23 A HA -0.205 4.114 4.320 -0.003 0.000 0.220 23 A C 1.540 179.159 177.584 0.057 0.000 1.160 23 A CA 1.745 53.829 52.037 0.080 0.000 0.653 23 A CB -0.902 18.190 19.000 0.154 0.000 0.801 23 A HN 0.591 nan 8.150 nan 0.000 0.455 24 N N -0.538 118.188 118.700 0.044 0.000 2.273 24 N HA 0.326 5.064 4.740 -0.003 0.000 0.231 24 N C 0.756 176.283 175.510 0.027 0.000 1.134 24 N CA 0.133 53.201 53.050 0.030 0.000 0.856 24 N CB 0.649 39.150 38.487 0.023 0.000 1.068 24 N HN 0.412 nan 8.380 nan 0.000 0.510 25 G N 0.204 109.024 108.800 0.033 0.000 2.683 25 G HA2 -0.066 3.892 3.960 -0.003 0.000 0.260 25 G HA3 -0.066 3.892 3.960 -0.003 0.000 0.260 25 G C 0.746 175.670 174.900 0.039 0.000 1.238 25 G CA -0.304 44.818 45.100 0.036 0.000 0.934 25 G HN 0.198 nan 8.290 nan 0.000 0.534 26 N N -0.066 118.661 118.700 0.046 0.000 2.373 26 N HA -0.008 4.730 4.740 -0.003 0.000 0.181 26 N C 0.349 175.901 175.510 0.070 0.000 1.082 26 N CA 0.249 53.329 53.050 0.049 0.000 0.885 26 N CB 0.338 38.852 38.487 0.045 0.000 0.977 26 N HN 0.419 nan 8.380 nan 0.000 0.462 27 N N 0.991 119.743 118.700 0.088 0.000 2.553 27 N HA 0.094 4.832 4.740 -0.003 0.000 0.298 27 N C -0.517 175.085 175.510 0.152 0.000 1.596 27 N CA -0.127 53.003 53.050 0.133 0.000 0.910 27 N CB 1.041 39.611 38.487 0.137 0.000 1.336 27 N HN 0.052 nan 8.380 nan 0.000 0.497 28 Q N 0.597 120.467 119.800 0.116 0.000 2.306 28 Q HA 0.392 4.731 4.340 -0.003 0.000 0.241 28 Q C -0.087 175.988 176.000 0.125 0.000 0.948 28 Q CA 0.213 56.080 55.803 0.106 0.000 0.886 28 Q CB 1.665 30.440 28.738 0.062 0.000 1.227 28 Q HN 0.077 nan 8.270 nan 0.000 0.457 29 S N 2.101 117.867 115.700 0.111 0.000 2.568 29 S HA 0.641 5.109 4.470 -0.003 0.000 0.293 29 S C -2.357 172.192 174.600 -0.085 0.000 1.089 29 S CA -1.115 57.097 58.200 0.020 0.000 0.945 29 S CB 2.108 65.334 63.200 0.043 0.000 1.077 29 S HN 0.439 nan 8.310 nan 0.000 0.485 30 P HA 0.521 nan 4.420 nan 0.000 0.279 30 P C -1.006 176.101 177.300 -0.322 0.000 1.282 30 P CA -0.399 62.345 63.100 -0.593 0.000 0.788 30 P CB 0.670 31.801 31.700 -0.948 0.000 1.139 31 V N -0.939 118.784 119.914 -0.318 0.000 3.160 31 V HA 0.296 4.415 4.120 -0.003 0.000 0.310 31 V C -0.664 175.322 176.094 -0.181 0.000 1.181 31 V CA -0.480 61.671 62.300 -0.247 0.000 1.047 31 V CB 2.048 33.618 31.823 -0.422 0.000 1.068 31 V HN 0.526 nan 8.190 nan 0.000 0.441 32 D N 1.303 121.597 120.400 -0.175 0.000 2.249 32 D HA 0.383 5.021 4.640 -0.003 0.000 0.246 32 D C -0.497 175.676 176.300 -0.212 0.000 1.114 32 D CA -0.065 53.849 54.000 -0.142 0.000 0.854 32 D CB 0.829 41.564 40.800 -0.109 0.000 1.132 32 D HN 0.388 nan 8.370 nan 0.000 0.461 33 I N 4.341 124.762 120.570 -0.248 0.000 2.281 33 I HA 0.120 4.288 4.170 -0.003 0.000 0.293 33 I C 0.323 176.242 176.117 -0.330 0.000 1.085 33 I CA -0.526 60.545 61.300 -0.381 0.000 1.257 33 I CB 0.573 38.213 38.000 -0.601 0.000 1.430 33 I HN 0.165 nan 8.210 nan 0.000 0.489 34 K N 4.662 124.910 120.400 -0.253 0.000 2.219 34 K HA 0.101 4.419 4.320 -0.003 0.000 0.280 34 K C 1.479 177.971 176.600 -0.180 0.000 1.104 34 K CA -0.154 56.031 56.287 -0.171 0.000 0.925 34 K CB 0.688 33.116 32.500 -0.119 0.000 1.261 34 K HN 0.649 nan 8.250 nan 0.000 0.445 35 T N -1.776 112.680 114.554 -0.163 0.000 2.849 35 T HA -0.209 4.139 4.350 -0.003 0.000 0.270 35 T C 1.835 176.520 174.700 -0.025 0.000 1.066 35 T CA 1.717 63.762 62.100 -0.092 0.000 1.130 35 T CB -0.148 68.738 68.868 0.031 0.000 0.864 35 T HN 0.430 nan 8.240 nan 0.000 0.481 36 S N 0.568 116.251 115.700 -0.028 0.000 2.562 36 S HA 0.134 4.602 4.470 -0.003 0.000 0.221 36 S C 1.463 176.047 174.600 -0.027 0.000 0.975 36 S CA 0.162 58.353 58.200 -0.014 0.000 0.918 36 S CB -0.248 62.947 63.200 -0.009 0.000 0.772 36 S HN 0.710 nan 8.310 nan 0.000 0.531 37 E N 1.521 121.691 120.200 -0.051 0.000 2.526 37 E HA 0.110 4.458 4.350 -0.003 0.000 0.208 37 E C 0.293 176.861 176.600 -0.053 0.000 0.997 37 E CA 0.097 56.467 56.400 -0.051 0.000 0.961 37 E CB 0.907 30.570 29.700 -0.062 0.000 1.030 37 E HN 0.729 nan 8.360 nan 0.000 0.483 38 T N -0.310 114.209 114.554 -0.057 0.000 2.788 38 T HA 0.197 4.546 4.350 -0.003 0.000 0.287 38 T C 0.073 174.763 174.700 -0.016 0.000 1.007 38 T CA -0.676 61.400 62.100 -0.040 0.000 1.005 38 T CB 1.503 70.353 68.868 -0.030 0.000 1.012 38 T HN -0.052 nan 8.240 nan 0.000 0.530 39 K N 0.969 121.366 120.400 -0.005 0.000 2.426 39 K HA 0.225 4.543 4.320 -0.003 0.000 0.254 39 K C -1.166 175.432 176.600 -0.004 0.000 0.936 39 K CA -0.770 55.516 56.287 -0.002 0.000 0.801 39 K CB 1.114 33.611 32.500 -0.005 0.000 1.139 39 K HN 0.853 nan 8.250 nan 0.000 0.424 40 H N 2.494 121.494 119.070 -0.116 0.000 2.975 40 H HA 0.079 4.634 4.556 -0.002 0.000 0.303 40 H C -1.168 174.096 175.328 -0.107 0.000 1.023 40 H CA 0.613 56.568 56.048 -0.156 0.000 1.473 40 H CB 0.612 30.289 29.762 -0.141 0.000 1.498 40 H HN 0.573 nan 8.280 nan 0.000 0.549 41 D N 3.438 123.563 120.400 -0.459 0.000 2.414 41 D HA 0.043 4.682 4.640 -0.003 0.000 0.232 41 D C 0.828 176.799 176.300 -0.549 0.000 1.070 41 D CA -0.273 53.503 54.000 -0.373 0.000 0.839 41 D CB 0.992 41.679 40.800 -0.189 0.000 1.079 41 D HN 0.751 nan 8.370 nan 0.000 0.521 42 T N -0.244 114.024 114.554 -0.477 0.000 3.118 42 T HA -0.109 4.240 4.350 -0.003 0.000 0.260 42 T C 1.615 176.210 174.700 -0.174 0.000 1.139 42 T CA 0.989 62.880 62.100 -0.348 0.000 1.085 42 T CB -0.077 68.675 68.868 -0.192 0.000 0.934 42 T HN 0.234 nan 8.240 nan 0.000 0.518 43 S N 0.887 116.500 115.700 -0.144 0.000 2.496 43 S HA 0.229 4.698 4.470 -0.003 0.000 0.224 43 S C 0.827 175.392 174.600 -0.058 0.000 0.996 43 S CA -0.468 57.685 58.200 -0.078 0.000 0.927 43 S CB -0.806 62.360 63.200 -0.057 0.000 0.774 43 S HN 0.545 nan 8.310 nan 0.000 0.524 44 L N 2.463 123.639 121.223 -0.079 0.000 2.559 44 L HA 0.154 4.492 4.340 -0.003 0.000 0.274 44 L C 0.373 177.266 176.870 0.038 0.000 1.205 44 L CA 0.239 55.074 54.840 -0.007 0.000 0.907 44 L CB 0.279 42.302 42.059 -0.060 0.000 1.153 44 L HN 0.256 nan 8.230 nan 0.000 0.490 45 K N 4.516 124.969 120.400 0.088 0.000 2.095 45 K HA 0.443 4.761 4.320 -0.003 0.000 0.252 45 K C -2.335 174.368 176.600 0.171 0.000 0.977 45 K CA -1.839 54.500 56.287 0.087 0.000 0.900 45 K CB 0.672 33.204 32.500 0.054 0.000 1.060 45 K HN 0.273 nan 8.250 nan 0.000 0.449 46 P HA -0.003 nan 4.420 nan 0.000 0.268 46 P C -0.329 177.031 177.300 0.101 0.000 1.205 46 P CA -0.142 63.055 63.100 0.162 0.000 0.771 46 P CB 0.191 31.937 31.700 0.078 0.000 0.858 47 I N -1.217 119.392 120.570 0.065 0.000 2.575 47 I HA 0.408 4.576 4.170 -0.003 0.000 0.285 47 I C -0.060 176.010 176.117 -0.078 0.000 1.085 47 I CA 0.082 61.325 61.300 -0.095 0.000 1.403 47 I CB 0.980 38.816 38.000 -0.272 0.000 1.409 47 I HN 0.123 nan 8.210 nan 0.000 0.557 48 S N 6.011 121.645 115.700 -0.109 0.000 2.707 48 S HA 0.565 5.034 4.470 -0.003 0.000 0.312 48 S C -0.629 173.844 174.600 -0.213 0.000 1.116 48 S CA -0.657 57.466 58.200 -0.128 0.000 1.078 48 S CB 0.995 64.140 63.200 -0.091 0.000 0.997 48 S HN 0.735 nan 8.310 nan 0.000 0.477 49 V N 2.900 122.643 119.914 -0.286 0.000 2.435 49 V HA 0.886 5.004 4.120 -0.003 0.000 0.290 49 V C -0.102 175.646 176.094 -0.578 0.000 1.030 49 V CA -0.477 61.495 62.300 -0.546 0.000 0.881 49 V CB 1.474 32.913 31.823 -0.640 0.000 0.983 49 V HN 0.712 nan 8.190 nan 0.000 0.445 50 S N 4.587 119.911 115.700 -0.626 0.000 2.524 50 S HA 0.640 5.109 4.470 -0.003 0.000 0.227 50 S C -1.359 173.076 174.600 -0.275 0.000 1.304 50 S CA -0.421 57.562 58.200 -0.361 0.000 1.185 50 S CB 0.007 63.096 63.200 -0.184 0.000 1.104 50 S HN 0.712 nan 8.310 nan 0.000 0.475 51 Y N 2.468 122.748 120.300 -0.033 0.000 2.360 51 Y HA 0.445 4.994 4.550 -0.001 0.000 0.337 51 Y C 0.589 176.496 175.900 0.011 0.000 1.039 51 Y CA -1.517 56.568 58.100 -0.025 0.000 1.109 51 Y CB 0.896 39.319 38.460 -0.062 0.000 1.201 51 Y HN 0.619 nan 8.280 nan 0.000 0.458 52 N N 4.385 123.217 118.700 0.221 0.000 2.422 52 N HA 0.252 4.990 4.740 -0.003 0.000 0.266 52 N C -1.876 173.764 175.510 0.217 0.000 1.007 52 N CA -1.964 51.186 53.050 0.166 0.000 0.941 52 N CB 1.397 39.967 38.487 0.138 0.000 1.115 52 N HN 0.264 nan 8.380 nan 0.000 0.492 53 P HA -0.108 nan 4.420 nan 0.000 0.220 53 P C 0.575 178.001 177.300 0.209 0.000 1.148 53 P CA 0.781 64.009 63.100 0.214 0.000 0.803 53 P CB 0.134 31.912 31.700 0.130 0.000 0.782 54 A N 0.158 123.072 122.820 0.156 0.000 2.209 54 A HA -0.052 4.267 4.320 -0.003 0.000 0.212 54 A C 2.030 179.704 177.584 0.150 0.000 1.158 54 A CA 1.676 53.786 52.037 0.122 0.000 0.742 54 A CB -1.554 17.499 19.000 0.088 0.000 0.790 54 A HN 0.368 nan 8.150 nan 0.000 0.472 55 T N -2.657 112.036 114.554 0.232 0.000 3.088 55 T HA 0.441 4.790 4.350 -0.003 0.000 0.259 55 T C 0.865 175.743 174.700 0.297 0.000 1.122 55 T CA 0.447 62.722 62.100 0.291 0.000 1.095 55 T CB -0.469 68.606 68.868 0.346 0.000 0.930 55 T HN 0.583 nan 8.240 nan 0.000 0.508 56 A N 1.055 123.996 122.820 0.201 0.000 2.477 56 A HA 0.461 4.779 4.320 -0.003 0.000 0.246 56 A C 1.206 178.713 177.584 -0.128 0.000 1.078 56 A CA -0.200 51.696 52.037 -0.236 0.000 0.770 56 A CB 0.378 19.385 19.000 0.013 0.000 1.011 56 A HN 0.494 nan 8.150 nan 0.000 0.494 57 K N 0.736 121.009 120.400 -0.211 0.000 2.431 57 K HA 0.149 4.467 4.320 -0.003 0.000 0.213 57 K C 0.278 176.873 176.600 -0.008 0.000 1.258 57 K CA 0.961 57.216 56.287 -0.053 0.000 0.845 57 K CB 0.264 32.752 32.500 -0.020 0.000 1.498 57 K HN 0.943 nan 8.250 nan 0.000 0.451 58 E N -0.038 120.138 120.200 -0.040 0.000 2.445 58 E HA 0.303 4.651 4.350 -0.003 0.000 0.279 58 E C -1.527 175.032 176.600 -0.067 0.000 1.018 58 E CA -0.894 55.511 56.400 0.009 0.000 0.816 58 E CB 1.648 31.351 29.700 0.005 0.000 1.356 58 E HN 0.136 nan 8.360 nan 0.000 0.462 59 I N 1.656 122.197 120.570 -0.049 0.000 2.465 59 I HA 0.537 4.705 4.170 -0.003 0.000 0.291 59 I C -1.524 174.560 176.117 -0.054 0.000 1.014 59 I CA -1.005 60.218 61.300 -0.127 0.000 1.093 59 I CB 0.978 38.841 38.000 -0.228 0.000 1.267 59 I HN 0.553 nan 8.210 nan 0.000 0.431 60 I N 5.684 126.235 120.570 -0.031 0.000 2.686 60 I HA 0.346 4.515 4.170 -0.003 0.000 0.295 60 I C -0.564 175.519 176.117 -0.056 0.000 1.114 60 I CA -0.681 60.594 61.300 -0.041 0.000 1.038 60 I CB 2.111 40.089 38.000 -0.037 0.000 1.238 60 I HN 0.509 nan 8.210 nan 0.000 0.420 61 N N 3.202 121.861 118.700 -0.067 0.000 2.422 61 N HA 0.350 5.089 4.740 -0.003 0.000 0.264 61 N C 0.396 175.811 175.510 -0.159 0.000 1.063 61 N CA -0.493 52.507 53.050 -0.083 0.000 0.959 61 N CB 1.227 39.680 38.487 -0.058 0.000 1.087 61 N HN 0.598 nan 8.380 nan 0.000 0.483 62 V N 1.456 121.199 119.914 -0.284 0.000 3.214 62 V HA 0.518 4.636 4.120 -0.003 0.000 0.330 62 V C 1.231 177.131 176.094 -0.323 0.000 1.403 62 V CA 0.444 62.541 62.300 -0.339 0.000 1.143 62 V CB -0.406 31.084 31.823 -0.555 0.000 1.098 62 V HN 0.940 nan 8.190 nan 0.000 0.463 63 G N 2.508 111.168 108.800 -0.232 0.000 2.900 63 G HA2 -0.434 3.524 3.960 -0.003 0.000 0.223 63 G HA3 -0.434 3.524 3.960 -0.003 0.000 0.223 63 G C 0.815 175.637 174.900 -0.130 0.000 1.293 63 G CA 1.400 46.410 45.100 -0.149 0.000 0.792 63 G HN 1.110 nan 8.290 nan 0.000 0.527 64 H N -0.175 118.812 119.070 -0.139 0.000 2.544 64 H HA 0.707 5.262 4.556 -0.003 0.000 0.269 64 H C 1.194 176.428 175.328 -0.157 0.000 0.970 64 H CA 1.418 57.401 56.048 -0.108 0.000 1.219 64 H CB 0.237 29.973 29.762 -0.045 0.000 1.421 64 H HN 0.828 nan 8.280 nan 0.000 0.555 65 S N -0.816 114.575 115.700 -0.516 0.000 2.714 65 S HA 0.465 4.934 4.470 -0.003 0.000 0.280 65 S C -1.969 172.499 174.600 -0.220 0.000 1.200 65 S CA -0.615 57.381 58.200 -0.340 0.000 0.900 65 S CB 0.132 63.030 63.200 -0.503 0.000 1.235 65 S HN 0.365 nan 8.310 nan 0.000 0.512 66 F N 0.375 120.225 119.950 -0.167 0.000 2.563 66 F HA 0.832 5.358 4.527 -0.002 0.000 0.316 66 F C -0.680 175.080 175.800 -0.066 0.000 1.076 66 F CA -0.706 57.179 58.000 -0.192 0.000 0.921 66 F CB 0.947 39.876 39.000 -0.117 0.000 1.209 66 F HN 0.642 nan 8.300 nan 0.000 0.462 67 H N 0.657 119.702 119.070 -0.042 0.000 2.622 67 H HA 0.713 5.268 4.556 -0.002 0.000 0.363 67 H C -1.309 173.902 175.328 -0.195 0.000 1.151 67 H CA -1.510 54.449 56.048 -0.148 0.000 1.184 67 H CB 2.601 32.322 29.762 -0.068 0.000 1.643 67 H HN 0.583 nan 8.280 nan 0.000 0.531 68 V N 3.603 123.333 119.914 -0.306 0.000 2.293 68 V HA 0.135 4.253 4.120 -0.003 0.000 0.275 68 V C -0.272 175.642 176.094 -0.301 0.000 1.021 68 V CA -0.834 61.108 62.300 -0.597 0.000 0.815 68 V CB 0.528 31.533 31.823 -1.363 0.000 1.025 68 V HN 0.711 nan 8.190 nan 0.000 0.448 69 N N 3.615 122.203 118.700 -0.188 0.000 2.487 69 N HA 0.640 5.378 4.740 -0.003 0.000 0.292 69 N C -0.945 174.463 175.510 -0.169 0.000 1.108 69 N CA -0.208 52.844 53.050 0.005 0.000 0.956 69 N CB 1.908 40.447 38.487 0.086 0.000 1.176 69 N HN 0.364 nan 8.380 nan 0.000 0.484 70 F N -0.027 119.995 119.950 0.121 0.000 2.546 70 F HA 0.282 4.808 4.527 -0.002 0.000 0.320 70 F C 0.865 176.765 175.800 0.166 0.000 1.076 70 F CA -0.879 57.209 58.000 0.147 0.000 0.928 70 F CB 1.179 40.255 39.000 0.128 0.000 1.189 70 F HN 0.200 nan 8.300 nan 0.000 0.465 71 E N 1.868 122.246 120.200 0.298 0.000 2.415 71 E HA 0.041 4.390 4.350 -0.003 0.000 0.260 71 E C -0.608 176.153 176.600 0.267 0.000 1.016 71 E CA 0.286 56.824 56.400 0.230 0.000 0.924 71 E CB 0.375 30.181 29.700 0.177 0.000 0.961 71 E HN 0.470 nan 8.360 nan 0.000 0.459 72 D N 2.816 123.378 120.400 0.270 0.000 2.957 72 D HA 0.048 4.687 4.640 -0.003 0.000 0.352 72 D C -0.065 176.392 176.300 0.262 0.000 1.352 72 D CA -0.284 53.894 54.000 0.298 0.000 0.831 72 D CB -0.471 40.633 40.800 0.508 0.000 1.147 72 D HN 0.298 nan 8.370 nan 0.000 0.467 73 N N -0.163 118.644 118.700 0.178 0.000 2.356 73 N HA 0.021 4.759 4.740 -0.003 0.000 0.178 73 N C -0.497 175.068 175.510 0.092 0.000 1.075 73 N CA 0.035 53.169 53.050 0.140 0.000 0.889 73 N CB 0.545 39.097 38.487 0.109 0.000 0.999 73 N HN 0.138 nan 8.380 nan 0.000 0.464 74 D N -0.615 119.828 120.400 0.072 0.000 2.614 74 D HA 0.216 4.855 4.640 -0.003 0.000 0.264 74 D C -0.473 175.824 176.300 -0.005 0.000 1.092 74 D CA -0.526 53.493 54.000 0.031 0.000 1.071 74 D CB 0.630 41.456 40.800 0.044 0.000 1.443 74 D HN -0.086 nan 8.370 nan 0.000 0.528 75 N N -0.235 118.452 118.700 -0.022 0.000 2.376 75 N HA 0.128 4.866 4.740 -0.003 0.000 0.249 75 N C 0.922 176.430 175.510 -0.003 0.000 1.140 75 N CA -0.107 52.918 53.050 -0.043 0.000 0.870 75 N CB 0.863 39.304 38.487 -0.076 0.000 1.124 75 N HN -0.006 nan 8.380 nan 0.000 0.505 76 R N 0.110 120.630 120.500 0.033 0.000 2.115 76 R HA 0.055 4.393 4.340 -0.003 0.000 0.230 76 R C -0.080 176.267 176.300 0.079 0.000 1.111 76 R CA 0.816 56.950 56.100 0.056 0.000 0.976 76 R CB 0.182 30.531 30.300 0.082 0.000 0.870 76 R HN 0.023 nan 8.270 nan 0.000 0.445 77 S N 0.122 115.885 115.700 0.106 0.000 2.756 77 S HA 0.425 4.893 4.470 -0.003 0.000 0.303 77 S C -0.996 173.711 174.600 0.177 0.000 1.135 77 S CA -0.638 57.680 58.200 0.197 0.000 1.066 77 S CB 2.445 65.803 63.200 0.263 0.000 1.008 77 S HN -0.120 nan 8.310 nan 0.000 0.482 78 V N 3.251 123.220 119.914 0.093 0.000 3.078 78 V HA 0.639 4.758 4.120 -0.003 0.000 0.311 78 V C -1.307 174.731 176.094 -0.093 0.000 1.138 78 V CA -0.901 61.411 62.300 0.021 0.000 1.007 78 V CB 2.334 34.126 31.823 -0.053 0.000 1.045 78 V HN 0.721 nan 8.190 nan 0.000 0.432 79 L N 4.022 125.173 121.223 -0.121 0.000 2.333 79 L HA 0.696 5.034 4.340 -0.003 0.000 0.280 79 L C -0.511 176.243 176.870 -0.192 0.000 1.004 79 L CA 0.311 54.980 54.840 -0.286 0.000 0.820 79 L CB 1.198 42.849 42.059 -0.680 0.000 1.247 79 L HN 0.627 nan 8.230 nan 0.000 0.416 80 K N 3.012 123.323 120.400 -0.149 0.000 2.439 80 K HA 0.856 5.175 4.320 -0.003 0.000 0.260 80 K C -0.180 176.413 176.600 -0.010 0.000 1.032 80 K CA -0.559 55.699 56.287 -0.048 0.000 0.882 80 K CB 1.915 34.382 32.500 -0.054 0.000 1.420 80 K HN 0.922 nan 8.250 nan 0.000 0.455 81 G N 0.140 108.969 108.800 0.048 0.000 2.525 81 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.248 81 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.248 81 G C 0.483 175.408 174.900 0.041 0.000 1.238 81 G CA 0.123 45.246 45.100 0.039 0.000 0.926 81 G HN 1.269 nan 8.290 nan 0.000 0.574 82 G N -0.356 108.441 108.800 -0.005 0.000 2.611 82 G HA2 -0.072 3.886 3.960 -0.003 0.000 0.301 82 G HA3 -0.072 3.886 3.960 -0.003 0.000 0.301 82 G C -0.291 174.571 174.900 -0.063 0.000 1.233 82 G CA 2.003 47.068 45.100 -0.059 0.000 0.993 82 G HN 1.538 nan 8.290 nan 0.000 0.553 83 P HA 0.240 nan 4.420 nan 0.000 0.245 83 P C 0.323 177.410 177.300 -0.355 0.000 1.203 83 P CA 0.407 63.293 63.100 -0.357 0.000 0.792 83 P CB 0.078 31.458 31.700 -0.534 0.000 0.997 84 F N 0.092 120.028 119.950 -0.022 0.000 2.389 84 F HA 0.257 4.782 4.527 -0.004 0.000 0.337 84 F C 1.961 177.780 175.800 0.032 0.000 1.112 84 F CA -0.148 57.866 58.000 0.023 0.000 1.192 84 F CB 0.353 39.378 39.000 0.041 0.000 1.185 84 F HN -0.272 nan 8.300 nan 0.000 0.552 85 S N -0.791 115.068 115.700 0.265 0.000 2.497 85 S HA 0.079 4.548 4.470 -0.003 0.000 0.221 85 S C -0.200 174.466 174.600 0.109 0.000 1.037 85 S CA 0.053 58.336 58.200 0.137 0.000 0.920 85 S CB 0.006 63.257 63.200 0.085 0.000 0.800 85 S HN 0.541 nan 8.310 nan 0.000 0.505 86 D N 0.872 121.356 120.400 0.141 0.000 2.326 86 D HA 0.469 5.108 4.640 -0.003 0.000 0.248 86 D C -0.472 175.829 176.300 0.003 0.000 1.001 86 D CA -0.230 53.771 54.000 0.002 0.000 0.961 86 D CB 1.404 42.138 40.800 -0.110 0.000 1.183 86 D HN -0.106 nan 8.370 nan 0.000 0.502 87 S N 0.123 115.763 115.700 -0.100 0.000 2.565 87 S HA 0.293 4.761 4.470 -0.003 0.000 0.276 87 S C -0.796 173.657 174.600 -0.245 0.000 1.326 87 S CA -0.257 57.878 58.200 -0.109 0.000 1.045 87 S CB 0.150 63.269 63.200 -0.134 0.000 0.918 87 S HN 0.199 nan 8.310 nan 0.000 0.505 88 Y N 1.479 121.579 120.300 -0.333 0.000 2.364 88 Y HA 0.423 4.970 4.550 -0.004 0.000 0.340 88 Y C 0.515 176.279 175.900 -0.226 0.000 0.975 88 Y CA -0.791 57.106 58.100 -0.339 0.000 1.089 88 Y CB 1.014 39.203 38.460 -0.451 0.000 1.192 88 Y HN 0.510 nan 8.280 nan 0.000 0.454 89 R N 3.508 123.870 120.500 -0.229 0.000 2.308 89 R HA 0.391 4.730 4.340 -0.003 0.000 0.305 89 R C -0.845 175.479 176.300 0.040 0.000 1.053 89 R CA -0.830 55.146 56.100 -0.206 0.000 0.957 89 R CB 0.532 30.462 30.300 -0.618 0.000 1.022 89 R HN 0.755 nan 8.270 nan 0.000 0.461 90 L N 5.816 127.118 121.223 0.132 0.000 2.456 90 L HA 0.107 4.445 4.340 -0.003 0.000 0.272 90 L C -0.059 176.874 176.870 0.104 0.000 1.189 90 L CA 0.770 55.576 54.840 -0.056 0.000 0.846 90 L CB 0.517 42.406 42.059 -0.283 0.000 1.111 90 L HN 0.847 nan 8.230 nan 0.000 0.475 91 F N 1.209 121.135 119.950 -0.040 0.000 2.815 91 F HA 0.434 4.959 4.527 -0.003 0.000 0.328 91 F C 0.068 175.988 175.800 0.201 0.000 0.982 91 F CA 0.032 58.136 58.000 0.174 0.000 1.154 91 F CB -0.143 39.043 39.000 0.311 0.000 0.980 91 F HN 0.543 nan 8.300 nan 0.000 0.603 92 Q N 0.712 120.270 119.800 -0.403 0.000 2.776 92 Q HA 0.407 4.745 4.340 -0.003 0.000 0.289 92 Q C -2.161 173.678 176.000 -0.269 0.000 0.912 92 Q CA -0.856 54.845 55.803 -0.172 0.000 0.789 92 Q CB 2.468 31.051 28.738 -0.258 0.000 1.498 92 Q HN 0.286 nan 8.270 nan 0.000 0.408 93 F N 0.826 120.675 119.950 -0.168 0.000 2.588 93 F HA 0.829 5.355 4.527 -0.003 0.000 0.310 93 F C -1.035 174.589 175.800 -0.293 0.000 1.082 93 F CA -0.490 57.317 58.000 -0.322 0.000 0.929 93 F CB 1.600 40.439 39.000 -0.268 0.000 1.254 93 F HN 0.702 nan 8.300 nan 0.000 0.455 94 H N -0.054 118.894 119.070 -0.204 0.000 2.918 94 H HA 0.627 5.182 4.556 -0.002 0.000 0.303 94 H C -2.244 172.786 175.328 -0.495 0.000 1.380 94 H CA -1.095 54.729 56.048 -0.373 0.000 1.134 94 H CB 1.783 31.396 29.762 -0.247 0.000 1.842 94 H HN 0.673 nan 8.280 nan 0.000 0.533 95 F N -0.339 119.508 119.950 -0.171 0.000 2.631 95 F HA 0.509 5.035 4.527 -0.002 0.000 0.328 95 F C 0.153 175.836 175.800 -0.195 0.000 1.067 95 F CA -0.650 57.317 58.000 -0.056 0.000 0.969 95 F CB 2.032 41.013 39.000 -0.032 0.000 1.332 95 F HN 0.408 nan 8.300 nan 0.000 0.490 96 H N -0.275 118.930 119.070 0.225 0.000 2.717 96 H HA 0.371 4.925 4.556 -0.003 0.000 0.366 96 H C -1.535 173.936 175.328 0.238 0.000 1.132 96 H CA -0.841 55.186 56.048 -0.035 0.000 1.180 96 H CB 2.431 32.165 29.762 -0.046 0.000 1.678 96 H HN 0.779 nan 8.280 nan 0.000 0.537 97 W N 1.290 122.739 121.300 0.248 0.000 3.018 97 W HA 0.691 5.349 4.660 -0.003 0.000 0.352 97 W C -0.924 175.716 176.519 0.201 0.000 1.230 97 W CA -1.229 56.266 57.345 0.250 0.000 1.162 97 W CB 0.464 30.116 29.460 0.319 0.000 1.483 97 W HN 0.718 nan 8.180 nan 0.000 0.584 98 G N -0.402 108.659 108.800 0.435 0.000 3.013 98 G HA2 0.433 4.392 3.960 -0.003 0.000 0.278 98 G HA3 0.433 4.392 3.960 -0.003 0.000 0.278 98 G C 0.210 175.338 174.900 0.380 0.000 1.353 98 G CA -0.380 44.906 45.100 0.309 0.000 1.043 98 G HN 1.008 nan 8.290 nan 0.000 0.523 99 S N -1.630 114.229 115.700 0.264 0.000 2.489 99 S HA 0.070 4.539 4.470 -0.003 0.000 0.228 99 S C 1.204 175.912 174.600 0.180 0.000 0.995 99 S CA 1.226 59.574 58.200 0.248 0.000 0.934 99 S CB -0.440 62.881 63.200 0.202 0.000 0.771 99 S HN 1.097 nan 8.310 nan 0.000 0.522 100 T N -0.883 113.768 114.554 0.160 0.000 2.918 100 T HA 0.482 4.830 4.350 -0.003 0.000 0.286 100 T C 0.206 174.969 174.700 0.104 0.000 1.026 100 T CA -0.868 61.300 62.100 0.114 0.000 1.031 100 T CB 1.219 70.153 68.868 0.109 0.000 1.046 100 T HN 0.139 nan 8.240 nan 0.000 0.479 101 N N 0.121 118.849 118.700 0.047 0.000 2.459 101 N HA -0.011 4.728 4.740 -0.003 0.000 0.181 101 N C 1.666 177.160 175.510 -0.027 0.000 1.046 101 N CA 0.276 53.340 53.050 0.023 0.000 0.904 101 N CB 0.229 38.709 38.487 -0.012 0.000 0.964 101 N HN 0.713 nan 8.380 nan 0.000 0.444 102 E N 0.141 120.269 120.200 -0.120 0.000 2.122 102 E HA -0.017 4.331 4.350 -0.003 0.000 0.190 102 E C -0.359 175.970 176.600 -0.451 0.000 0.977 102 E CA 0.674 56.859 56.400 -0.359 0.000 0.820 102 E CB 0.310 29.643 29.700 -0.612 0.000 0.770 102 E HN 0.504 nan 8.360 nan 0.000 0.462 103 H N -1.923 117.193 119.070 0.076 0.000 2.991 103 H HA 0.401 4.955 4.556 -0.003 0.000 0.304 103 H C 0.111 175.512 175.328 0.121 0.000 1.040 103 H CA -0.184 55.916 56.048 0.087 0.000 1.410 103 H CB 1.834 31.625 29.762 0.050 0.000 1.529 103 H HN 0.126 nan 8.280 nan 0.000 0.509 104 G N 1.524 110.478 108.800 0.258 0.000 3.941 104 G HA2 -0.015 3.943 3.960 -0.003 0.000 0.222 104 G HA3 -0.015 3.943 3.960 -0.003 0.000 0.222 104 G C 0.288 175.337 174.900 0.248 0.000 1.118 104 G CA 0.108 45.361 45.100 0.254 0.000 0.880 104 G HN 0.585 nan 8.290 nan 0.000 0.546 105 S N -0.333 115.520 115.700 0.254 0.000 2.634 105 S HA 0.425 4.894 4.470 -0.003 0.000 0.261 105 S C 0.764 175.448 174.600 0.140 0.000 1.271 105 S CA -0.014 58.330 58.200 0.239 0.000 0.985 105 S CB 1.849 65.230 63.200 0.301 0.000 0.968 105 S HN 0.159 nan 8.310 nan 0.000 0.568 106 E N 0.168 120.418 120.200 0.084 0.000 2.094 106 E HA 0.068 4.416 4.350 -0.003 0.000 0.193 106 E C -0.087 176.425 176.600 -0.148 0.000 0.950 106 E CA 0.406 56.763 56.400 -0.071 0.000 0.842 106 E CB -0.237 29.359 29.700 -0.173 0.000 0.816 106 E HN 0.752 nan 8.360 nan 0.000 0.465 107 H N 0.756 119.820 119.070 -0.010 0.000 2.615 107 H HA 0.168 4.722 4.556 -0.002 0.000 0.363 107 H C 0.162 175.500 175.328 0.016 0.000 1.148 107 H CA 0.352 56.371 56.048 -0.048 0.000 1.401 107 H CB 0.991 30.712 29.762 -0.067 0.000 1.461 107 H HN 0.021 nan 8.280 nan 0.000 0.588 108 T N -0.922 113.697 114.554 0.108 0.000 2.916 108 T HA 0.670 5.019 4.350 -0.003 0.000 0.292 108 T C -0.884 173.842 174.700 0.043 0.000 1.055 108 T CA -0.963 61.207 62.100 0.116 0.000 1.009 108 T CB 1.186 70.101 68.868 0.078 0.000 1.118 108 T HN 0.293 nan 8.240 nan 0.000 0.497 109 V N 2.132 122.113 119.914 0.111 0.000 2.483 109 V HA 0.400 4.519 4.120 -0.003 0.000 0.297 109 V C -0.474 175.645 176.094 0.042 0.000 1.027 109 V CA -0.787 61.515 62.300 0.004 0.000 0.855 109 V CB 1.204 33.044 31.823 0.029 0.000 0.995 109 V HN 1.115 nan 8.190 nan 0.000 0.424 110 D N 3.970 124.346 120.400 -0.040 0.000 2.751 110 D HA -0.199 4.440 4.640 -0.003 0.000 0.233 110 D C 1.356 177.658 176.300 0.005 0.000 1.149 110 D CA 1.802 55.792 54.000 -0.017 0.000 0.682 110 D CB -1.017 39.790 40.800 0.011 0.000 1.068 110 D HN 1.526 nan 8.370 nan 0.000 0.429 111 G N -2.143 106.656 108.800 -0.001 0.000 2.162 111 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.260 111 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.260 111 G C 0.362 175.283 174.900 0.035 0.000 0.976 111 G CA 0.343 45.445 45.100 0.003 0.000 0.655 111 G HN 0.609 nan 8.290 nan 0.000 0.533 112 V N 0.567 120.531 119.914 0.082 0.000 2.394 112 V HA 0.556 4.675 4.120 -0.003 0.000 0.282 112 V C 0.487 176.705 176.094 0.208 0.000 1.031 112 V CA -0.631 61.734 62.300 0.108 0.000 0.881 112 V CB 1.704 33.576 31.823 0.083 0.000 0.982 112 V HN 0.383 nan 8.190 nan 0.000 0.451 113 K N 3.873 124.387 120.400 0.189 0.000 2.201 113 K HA 0.455 4.774 4.320 -0.003 0.000 0.278 113 K C -0.999 175.761 176.600 0.267 0.000 1.027 113 K CA -0.358 56.094 56.287 0.276 0.000 0.909 113 K CB 0.624 33.268 32.500 0.240 0.000 1.062 113 K HN 0.512 nan 8.250 nan 0.000 0.465 114 Y N 1.038 121.432 120.300 0.156 0.000 2.344 114 Y HA 0.113 4.662 4.550 -0.002 0.000 0.330 114 Y C 1.735 177.718 175.900 0.138 0.000 1.330 114 Y CA -0.362 57.822 58.100 0.139 0.000 1.479 114 Y CB 1.086 39.639 38.460 0.155 0.000 1.428 114 Y HN 0.699 nan 8.280 nan 0.000 0.544 115 S N -0.257 115.594 115.700 0.252 0.000 2.371 115 S HA 0.270 4.739 4.470 -0.003 0.000 0.224 115 S C 0.343 175.111 174.600 0.280 0.000 1.029 115 S CA 0.976 59.287 58.200 0.186 0.000 0.978 115 S CB -0.117 63.162 63.200 0.133 0.000 0.833 115 S HN 0.683 nan 8.310 nan 0.000 0.466 116 A N 0.146 123.168 122.820 0.337 0.000 2.557 116 A HA 0.767 5.086 4.320 -0.003 0.000 0.292 116 A C -1.472 176.345 177.584 0.388 0.000 1.139 116 A CA -0.652 51.629 52.037 0.408 0.000 0.665 116 A CB 1.298 20.575 19.000 0.462 0.000 1.285 116 A HN 0.140 nan 8.150 nan 0.000 0.433 117 E N -0.338 120.112 120.200 0.416 0.000 2.335 117 E HA 0.484 4.832 4.350 -0.003 0.000 0.280 117 E C -2.142 174.603 176.600 0.241 0.000 0.918 117 E CA -0.609 55.971 56.400 0.301 0.000 0.765 117 E CB 1.853 31.684 29.700 0.220 0.000 1.218 117 E HN 0.811 nan 8.360 nan 0.000 0.425 118 L N 4.289 125.612 121.223 0.167 0.000 2.289 118 L HA 0.472 4.811 4.340 -0.003 0.000 0.285 118 L C -1.468 175.399 176.870 -0.004 0.000 1.049 118 L CA -0.039 54.719 54.840 -0.136 0.000 0.804 118 L CB 1.032 43.016 42.059 -0.124 0.000 1.195 118 L HN 0.606 nan 8.230 nan 0.000 0.428 119 H N 3.941 122.865 119.070 -0.244 0.000 2.589 119 H HA 0.581 5.135 4.556 -0.002 0.000 0.335 119 H C -1.136 173.967 175.328 -0.375 0.000 1.019 119 H CA -1.186 54.730 56.048 -0.220 0.000 1.213 119 H CB 1.870 31.492 29.762 -0.234 0.000 1.472 119 H HN 0.438 nan 8.280 nan 0.000 0.508 120 V N 2.964 122.803 119.914 -0.125 0.000 2.350 120 V HA 0.491 4.610 4.120 -0.003 0.000 0.285 120 V C 0.061 175.917 176.094 -0.398 0.000 1.014 120 V CA -0.667 61.478 62.300 -0.259 0.000 0.831 120 V CB 0.950 32.668 31.823 -0.175 0.000 1.000 120 V HN 0.856 nan 8.190 nan 0.000 0.433 121 A N 4.270 126.696 122.820 -0.657 0.000 2.312 121 A HA 0.927 5.245 4.320 -0.003 0.000 0.328 121 A C -0.726 176.300 177.584 -0.930 0.000 1.158 121 A CA -0.368 51.256 52.037 -0.688 0.000 0.821 121 A CB 0.696 19.218 19.000 -0.797 0.000 1.170 121 A HN 0.971 nan 8.150 nan 0.000 0.490 122 H N 0.051 119.076 119.070 -0.075 0.000 2.980 122 H HA 0.699 5.255 4.556 -0.001 0.000 0.367 122 H C -0.901 174.779 175.328 0.587 0.000 1.206 122 H CA -0.612 55.580 56.048 0.240 0.000 1.126 122 H CB 1.215 31.014 29.762 0.061 0.000 1.838 122 H HN 0.906 nan 8.280 nan 0.000 0.552 123 W N 0.685 122.279 121.300 0.490 0.000 2.936 123 W HA 0.441 5.100 4.660 -0.001 0.000 0.338 123 W C -1.254 175.261 176.519 -0.007 0.000 1.121 123 W CA -0.872 56.610 57.345 0.229 0.000 1.209 123 W CB 1.318 30.768 29.460 -0.017 0.000 1.420 123 W HN 0.678 nan 8.180 nan 0.000 0.516 124 N N 1.907 120.652 118.700 0.075 0.000 2.466 124 N HA 0.023 4.761 4.740 -0.003 0.000 0.263 124 N C 1.163 176.577 175.510 -0.161 0.000 1.178 124 N CA 0.211 52.988 53.050 -0.455 0.000 0.983 124 N CB 0.685 39.002 38.487 -0.284 0.000 1.331 124 N HN 0.453 nan 8.380 nan 0.000 0.500 125 S N 1.647 117.004 115.700 -0.573 0.000 2.562 125 S HA 0.023 4.491 4.470 -0.003 0.000 0.221 125 S C 1.676 176.122 174.600 -0.257 0.000 0.975 125 S CA 0.145 58.043 58.200 -0.503 0.000 0.918 125 S CB 0.358 63.035 63.200 -0.872 0.000 0.772 125 S HN 0.543 nan 8.310 nan 0.000 0.531 126 A N 1.883 124.521 122.820 -0.304 0.000 2.021 126 A HA 0.191 4.510 4.320 -0.003 0.000 0.216 126 A C 2.211 179.652 177.584 -0.237 0.000 1.163 126 A CA 0.594 52.488 52.037 -0.238 0.000 0.676 126 A CB -0.092 18.763 19.000 -0.242 0.000 0.818 126 A HN 0.396 nan 8.150 nan 0.000 0.453 127 K N -1.941 118.267 120.400 -0.321 0.000 2.350 127 K HA 0.209 4.528 4.320 -0.003 0.000 0.196 127 K C -0.547 175.610 176.600 -0.739 0.000 1.084 127 K CA 0.331 56.285 56.287 -0.555 0.000 0.967 127 K CB 0.268 32.319 32.500 -0.749 0.000 0.950 127 K HN 0.501 nan 8.250 nan 0.000 0.512 128 Y N 0.097 120.426 120.300 0.048 0.000 2.621 128 Y HA 0.118 4.667 4.550 -0.001 0.000 0.334 128 Y C 1.432 177.429 175.900 0.163 0.000 1.074 128 Y CA -0.815 57.334 58.100 0.082 0.000 1.149 128 Y CB 1.526 40.025 38.460 0.065 0.000 1.302 128 Y HN -0.126 nan 8.280 nan 0.000 0.501 129 S N -1.169 114.671 115.700 0.232 0.000 2.517 129 S HA 0.208 4.676 4.470 -0.003 0.000 0.214 129 S C 0.152 174.831 174.600 0.132 0.000 0.991 129 S CA 0.236 58.542 58.200 0.177 0.000 0.906 129 S CB -0.159 63.090 63.200 0.080 0.000 0.789 129 S HN 0.581 nan 8.310 nan 0.000 0.513 130 S N 0.098 115.727 115.700 -0.117 0.000 2.588 130 S HA 0.530 4.998 4.470 -0.003 0.000 0.269 130 S C 0.126 174.015 174.600 -1.185 0.000 1.157 130 S CA -0.836 56.988 58.200 -0.627 0.000 0.824 130 S CB 1.021 64.009 63.200 -0.354 0.000 1.126 130 S HN 0.064 nan 8.310 nan 0.000 0.464 131 L N 1.830 122.028 121.223 -1.710 0.000 2.131 131 L HA 0.186 4.524 4.340 -0.003 0.000 0.210 131 L C 2.575 178.954 176.870 -0.818 0.000 1.092 131 L CA 2.646 56.550 54.840 -1.561 0.000 0.759 131 L CB -1.202 39.897 42.059 -1.600 0.000 0.903 131 L HN 0.980 nan 8.230 nan 0.000 0.435 132 A N -0.756 121.700 122.820 -0.606 0.000 1.940 132 A HA -0.276 4.042 4.320 -0.003 0.000 0.219 132 A C 2.329 179.684 177.584 -0.383 0.000 1.176 132 A CA 1.936 53.730 52.037 -0.405 0.000 0.631 132 A CB -0.667 18.160 19.000 -0.288 0.000 0.814 132 A HN 0.656 nan 8.150 nan 0.000 0.446 133 E N -0.381 119.598 120.200 -0.369 0.000 2.016 133 E HA -0.043 4.306 4.350 -0.003 0.000 0.190 133 E C 2.225 178.518 176.600 -0.513 0.000 0.985 133 E CA 0.874 57.082 56.400 -0.321 0.000 0.802 133 E CB -0.270 29.337 29.700 -0.155 0.000 0.762 133 E HN 0.493 nan 8.360 nan 0.000 0.448 134 A N 1.328 123.797 122.820 -0.585 0.000 1.940 134 A HA -0.167 4.152 4.320 -0.003 0.000 0.219 134 A C 2.396 179.643 177.584 -0.563 0.000 1.176 134 A CA 1.864 53.437 52.037 -0.773 0.000 0.631 134 A CB -0.888 17.956 19.000 -0.259 0.000 0.814 134 A HN 0.429 nan 8.150 nan 0.000 0.446 135 A N 0.099 122.622 122.820 -0.495 0.000 2.042 135 A HA -0.135 4.183 4.320 -0.003 0.000 0.222 135 A C 2.267 179.499 177.584 -0.586 0.000 1.167 135 A CA 2.379 54.143 52.037 -0.455 0.000 0.649 135 A CB -0.700 18.032 19.000 -0.447 0.000 0.809 135 A HN 1.142 nan 8.150 nan 0.000 0.457 136 S N -1.921 113.374 115.700 -0.676 0.000 2.539 136 S HA 0.290 4.759 4.470 -0.003 0.000 0.221 136 S C 0.395 174.823 174.600 -0.286 0.000 0.987 136 S CA -0.407 57.398 58.200 -0.659 0.000 0.929 136 S CB 0.120 62.869 63.200 -0.752 0.000 0.832 136 S HN 0.444 nan 8.310 nan 0.000 0.492 137 K N 1.102 121.309 120.400 -0.322 0.000 2.130 137 K HA 0.700 5.019 4.320 -0.003 0.000 0.268 137 K C 1.194 177.764 176.600 -0.051 0.000 0.983 137 K CA 0.080 56.257 56.287 -0.183 0.000 0.893 137 K CB 1.136 33.421 32.500 -0.359 0.000 1.066 137 K HN 0.098 nan 8.250 nan 0.000 0.450 138 A N 2.314 125.155 122.820 0.036 0.000 1.927 138 A HA -0.231 4.087 4.320 -0.003 0.000 0.220 138 A C 1.231 178.885 177.584 0.116 0.000 1.185 138 A CA 2.339 54.423 52.037 0.080 0.000 0.639 138 A CB -0.532 18.522 19.000 0.091 0.000 0.820 138 A HN 0.913 nan 8.150 nan 0.000 0.451 139 D N -1.267 119.236 120.400 0.172 0.000 2.342 139 D HA 0.205 4.843 4.640 -0.003 0.000 0.221 139 D C 1.377 177.866 176.300 0.316 0.000 1.101 139 D CA 0.645 54.805 54.000 0.268 0.000 0.837 139 D CB -0.862 40.114 40.800 0.293 0.000 0.938 139 D HN 0.285 nan 8.370 nan 0.000 0.508 140 G N 0.504 109.397 108.800 0.155 0.000 2.418 140 G HA2 0.006 3.964 3.960 -0.003 0.000 0.217 140 G HA3 0.006 3.964 3.960 -0.003 0.000 0.217 140 G C 0.744 175.788 174.900 0.240 0.000 1.158 140 G CA 0.498 45.644 45.100 0.075 0.000 0.771 140 G HN 0.309 nan 8.290 nan 0.000 0.545 141 L N -0.964 120.383 121.223 0.207 0.000 2.309 141 L HA 0.764 5.102 4.340 -0.003 0.000 0.261 141 L C -0.586 176.295 176.870 0.017 0.000 1.021 141 L CA -1.214 53.763 54.840 0.228 0.000 0.823 141 L CB 2.457 44.582 42.059 0.109 0.000 1.366 141 L HN 0.055 nan 8.230 nan 0.000 0.423 142 A N 1.247 123.994 122.820 -0.121 0.000 2.353 142 A HA 0.772 5.091 4.320 -0.003 0.000 0.299 142 A C -1.179 176.274 177.584 -0.218 0.000 1.089 142 A CA -0.451 51.366 52.037 -0.367 0.000 0.736 142 A CB 1.533 19.979 19.000 -0.924 0.000 1.195 142 A HN 0.333 nan 8.150 nan 0.000 0.447 143 V N 3.833 123.476 119.914 -0.451 0.000 2.487 143 V HA 0.409 4.527 4.120 -0.003 0.000 0.298 143 V C -0.245 175.700 176.094 -0.247 0.000 1.028 143 V CA -0.321 61.702 62.300 -0.462 0.000 0.860 143 V CB 1.596 32.816 31.823 -1.006 0.000 0.991 143 V HN 0.776 nan 8.190 nan 0.000 0.427 144 I N 3.965 124.517 120.570 -0.031 0.000 2.325 144 I HA 0.543 4.711 4.170 -0.003 0.000 0.291 144 I C 0.908 177.138 176.117 0.189 0.000 1.019 144 I CA 0.149 61.491 61.300 0.070 0.000 1.302 144 I CB 1.257 39.300 38.000 0.072 0.000 1.401 144 I HN 0.744 nan 8.210 nan 0.000 0.485 145 G N 5.700 114.679 108.800 0.298 0.000 2.372 145 G HA2 0.610 4.568 3.960 -0.003 0.000 0.323 145 G HA3 0.610 4.568 3.960 -0.003 0.000 0.323 145 G C -0.953 174.100 174.900 0.254 0.000 1.152 145 G CA -0.327 45.025 45.100 0.420 0.000 0.906 145 G HN 0.355 nan 8.290 nan 0.000 0.460 146 V N 3.654 123.707 119.914 0.232 0.000 2.443 146 V HA 0.332 4.450 4.120 -0.003 0.000 0.293 146 V C 0.237 176.433 176.094 0.169 0.000 1.021 146 V CA -0.702 61.693 62.300 0.159 0.000 0.848 146 V CB 1.370 33.270 31.823 0.129 0.000 0.998 146 V HN 0.648 nan 8.190 nan 0.000 0.424 147 L N 5.316 126.598 121.223 0.098 0.000 2.426 147 L HA 0.430 4.768 4.340 -0.003 0.000 0.271 147 L C -0.014 176.956 176.870 0.167 0.000 1.169 147 L CA 0.369 55.236 54.840 0.046 0.000 0.836 147 L CB 0.571 42.418 42.059 -0.354 0.000 1.112 147 L HN 0.532 nan 8.230 nan 0.000 0.465 148 M N 4.129 123.895 119.600 0.277 0.000 2.311 148 M HA 0.400 4.879 4.480 -0.003 0.000 0.325 148 M C -0.590 175.916 176.300 0.344 0.000 1.061 148 M CA -0.315 55.165 55.300 0.300 0.000 0.957 148 M CB 2.125 34.913 32.600 0.314 0.000 1.646 148 M HN 0.386 nan 8.290 nan 0.000 0.434 149 K N 2.566 123.128 120.400 0.270 0.000 2.376 149 K HA 0.504 4.822 4.320 -0.003 0.000 0.257 149 K C -1.200 175.459 176.600 0.099 0.000 0.939 149 K CA -0.627 55.777 56.287 0.195 0.000 0.809 149 K CB 2.210 34.837 32.500 0.213 0.000 1.121 149 K HN 0.582 nan 8.250 nan 0.000 0.425 150 V N 4.099 124.042 119.914 0.048 0.000 2.673 150 V HA 0.400 4.519 4.120 -0.003 0.000 0.303 150 V C 0.522 176.618 176.094 0.004 0.000 1.046 150 V CA 1.805 64.113 62.300 0.012 0.000 1.126 150 V CB 0.576 32.390 31.823 -0.014 0.000 0.934 150 V HN 1.086 nan 8.190 nan 0.000 0.487 151 G N 5.618 114.419 108.800 0.001 0.000 2.667 151 G HA2 0.148 4.107 3.960 -0.003 0.000 0.081 151 G HA3 0.148 4.107 3.960 -0.003 0.000 0.081 151 G C -0.516 174.381 174.900 -0.004 0.000 1.105 151 G CA -0.542 44.558 45.100 0.000 0.000 1.326 151 G HN 0.546 nan 8.290 nan 0.000 0.603 152 E N 1.216 121.419 120.200 0.004 0.000 2.373 152 E HA 0.501 4.849 4.350 -0.003 0.000 0.267 152 E C 0.594 177.194 176.600 0.000 0.000 1.032 152 E CA 0.154 56.556 56.400 0.002 0.000 0.889 152 E CB 1.485 31.191 29.700 0.010 0.000 0.984 152 E HN 0.714 nan 8.360 nan 0.000 0.425 153 A N 3.394 126.208 122.820 -0.010 0.000 2.498 153 A HA -0.023 4.296 4.320 -0.003 0.000 0.239 153 A C 0.427 178.013 177.584 0.005 0.000 1.068 153 A CA 0.067 52.094 52.037 -0.017 0.000 0.766 153 A CB -0.226 18.759 19.000 -0.025 0.000 1.003 153 A HN 0.704 nan 8.150 nan 0.000 0.497 154 N N 3.206 121.911 118.700 0.009 0.000 2.527 154 N HA 0.299 5.038 4.740 -0.003 0.000 0.236 154 N C -1.698 173.841 175.510 0.048 0.000 0.999 154 N CA -2.004 51.071 53.050 0.041 0.000 0.935 154 N CB 1.188 39.714 38.487 0.065 0.000 1.132 154 N HN 0.374 nan 8.380 nan 0.000 0.511 155 P HA -0.119 nan 4.420 nan 0.000 0.225 155 P C 0.335 177.693 177.300 0.098 0.000 1.148 155 P CA 1.053 64.188 63.100 0.059 0.000 0.779 155 P CB 0.278 32.007 31.700 0.048 0.000 0.780 156 K N -0.469 120.001 120.400 0.117 0.000 2.439 156 K HA 0.060 4.378 4.320 -0.003 0.000 0.197 156 K C 1.902 178.652 176.600 0.249 0.000 1.041 156 K CA 0.513 56.905 56.287 0.174 0.000 0.970 156 K CB -0.316 32.276 32.500 0.154 0.000 0.773 156 K HN 0.219 nan 8.250 nan 0.000 0.479 157 L N -0.000 121.341 121.223 0.196 0.000 2.446 157 L HA -0.041 4.297 4.340 -0.003 0.000 0.219 157 L C 2.302 179.267 176.870 0.158 0.000 1.116 157 L CA 0.186 55.148 54.840 0.203 0.000 0.844 157 L CB -0.073 42.055 42.059 0.115 0.000 0.970 157 L HN 0.109 nan 8.230 nan 0.000 0.457 158 Q N 1.375 121.250 119.800 0.124 0.000 2.062 158 Q HA -0.306 4.032 4.340 -0.003 0.000 0.209 158 Q C 2.109 178.170 176.000 0.102 0.000 0.996 158 Q CA 2.074 57.928 55.803 0.086 0.000 0.859 158 Q CB -0.132 28.649 28.738 0.072 0.000 0.920 158 Q HN 0.252 nan 8.270 nan 0.000 0.415 159 K N -1.195 119.297 120.400 0.154 0.000 2.103 159 K HA -0.124 4.194 4.320 -0.003 0.000 0.207 159 K C 1.836 178.555 176.600 0.199 0.000 1.048 159 K CA 1.395 57.774 56.287 0.154 0.000 0.930 159 K CB -0.036 32.566 32.500 0.171 0.000 0.716 159 K HN 0.151 nan 8.250 nan 0.000 0.444 160 V N 1.291 121.312 119.914 0.179 0.000 2.358 160 V HA -0.224 3.895 4.120 -0.003 0.000 0.246 160 V C 2.179 178.293 176.094 0.033 0.000 1.047 160 V CA 1.495 63.876 62.300 0.135 0.000 1.035 160 V CB -0.315 31.666 31.823 0.263 0.000 0.658 160 V HN 0.299 nan 8.190 nan 0.000 0.452 161 L N -0.216 121.032 121.223 0.042 0.000 2.083 161 L HA -0.178 4.161 4.340 -0.003 0.000 0.209 161 L C 2.315 179.155 176.870 -0.051 0.000 1.083 161 L CA 1.457 56.277 54.840 -0.033 0.000 0.752 161 L CB -0.724 41.308 42.059 -0.045 0.000 0.899 161 L HN 0.317 nan 8.230 nan 0.000 0.433 162 D N 0.320 120.717 120.400 -0.005 0.000 2.117 162 D HA -0.145 4.493 4.640 -0.003 0.000 0.197 162 D C 2.256 178.547 176.300 -0.015 0.000 0.987 162 D CA 1.496 55.492 54.000 -0.006 0.000 0.829 162 D CB -0.083 40.729 40.800 0.020 0.000 0.961 162 D HN 0.292 nan 8.370 nan 0.000 0.460 163 A N 0.593 123.421 122.820 0.013 0.000 2.070 163 A HA -0.092 4.226 4.320 -0.003 0.000 0.220 163 A C 2.252 179.775 177.584 -0.100 0.000 1.159 163 A CA 0.613 52.655 52.037 0.008 0.000 0.656 163 A CB -0.678 18.390 19.000 0.114 0.000 0.800 163 A HN 0.240 nan 8.150 nan 0.000 0.453 164 L N -0.951 120.166 121.223 -0.176 0.000 2.265 164 L HA -0.259 4.080 4.340 -0.003 0.000 0.215 164 L C 2.660 179.439 176.870 -0.152 0.000 1.117 164 L CA 1.263 55.954 54.840 -0.249 0.000 0.782 164 L CB -0.714 41.158 42.059 -0.312 0.000 0.914 164 L HN 0.521 nan 8.230 nan 0.000 0.441 165 Q N 0.180 119.919 119.800 -0.101 0.000 2.096 165 Q HA -0.201 4.138 4.340 -0.003 0.000 0.204 165 Q C 2.326 178.289 176.000 -0.062 0.000 0.982 165 Q CA 1.813 57.573 55.803 -0.071 0.000 0.850 165 Q CB -0.248 28.460 28.738 -0.050 0.000 0.901 165 Q HN 0.580 nan 8.270 nan 0.000 0.422 166 A N 0.766 123.551 122.820 -0.058 0.000 2.206 166 A HA 0.037 4.356 4.320 -0.003 0.000 0.211 166 A C 1.461 179.013 177.584 -0.054 0.000 1.158 166 A CA 0.400 52.410 52.037 -0.045 0.000 0.761 166 A CB -0.221 18.762 19.000 -0.028 0.000 0.801 166 A HN 0.496 nan 8.150 nan 0.000 0.473 167 I N -4.556 115.967 120.570 -0.078 0.000 3.083 167 I HA 0.438 4.607 4.170 -0.003 0.000 0.336 167 I C 0.954 177.023 176.117 -0.080 0.000 1.497 167 I CA -0.458 60.795 61.300 -0.078 0.000 0.936 167 I CB 0.641 38.586 38.000 -0.092 0.000 1.671 167 I HN -0.096 nan 8.210 nan 0.000 0.535 168 K N 2.197 122.556 120.400 -0.067 0.000 2.103 168 K HA -0.046 4.272 4.320 -0.003 0.000 0.207 168 K C 0.760 177.336 176.600 -0.041 0.000 1.048 168 K CA 2.292 58.544 56.287 -0.057 0.000 0.930 168 K CB -0.389 32.083 32.500 -0.047 0.000 0.716 168 K HN 0.704 nan 8.250 nan 0.000 0.444 169 T N -2.106 112.426 114.554 -0.038 0.000 2.932 169 T HA 0.323 4.672 4.350 -0.003 0.000 0.289 169 T C -0.594 174.084 174.700 -0.038 0.000 1.039 169 T CA -1.121 60.960 62.100 -0.032 0.000 1.024 169 T CB 1.483 70.336 68.868 -0.026 0.000 1.090 169 T HN 0.143 nan 8.240 nan 0.000 0.496 170 K N 0.322 120.698 120.400 -0.040 0.000 2.530 170 K HA 0.239 4.557 4.320 -0.003 0.000 0.280 170 K C 1.471 178.042 176.600 -0.048 0.000 1.004 170 K CA 1.569 57.824 56.287 -0.053 0.000 1.071 170 K CB -0.653 31.815 32.500 -0.054 0.000 0.876 170 K HN 1.167 nan 8.250 nan 0.000 0.487 171 G N 2.920 111.686 108.800 -0.055 0.000 2.225 171 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.254 171 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.254 171 G C -0.193 174.685 174.900 -0.036 0.000 0.988 171 G CA 0.078 45.152 45.100 -0.043 0.000 0.625 171 G HN 0.562 nan 8.290 nan 0.000 0.527 172 K N 0.485 120.862 120.400 -0.039 0.000 2.258 172 K HA 0.669 4.988 4.320 -0.003 0.000 0.264 172 K C 0.629 177.208 176.600 -0.035 0.000 1.007 172 K CA 0.048 56.314 56.287 -0.034 0.000 0.941 172 K CB 1.081 33.559 32.500 -0.037 0.000 0.966 172 K HN 0.462 nan 8.250 nan 0.000 0.480 173 R N -0.657 119.827 120.500 -0.027 0.000 2.739 173 R HA 0.667 5.005 4.340 -0.003 0.000 0.271 173 R C -1.524 174.769 176.300 -0.012 0.000 1.010 173 R CA -0.652 55.436 56.100 -0.020 0.000 0.897 173 R CB 2.253 32.547 30.300 -0.011 0.000 1.236 173 R HN 0.751 nan 8.270 nan 0.000 0.466 174 A N 1.927 124.746 122.820 -0.002 0.000 2.604 174 A HA 0.670 4.988 4.320 -0.003 0.000 0.295 174 A C -2.875 174.734 177.584 0.041 0.000 1.067 174 A CA -1.664 50.381 52.037 0.015 0.000 0.683 174 A CB 1.591 20.600 19.000 0.015 0.000 1.281 174 A HN 0.383 nan 8.150 nan 0.000 0.407 175 P HA 0.366 nan 4.420 nan 0.000 0.266 175 P C -1.057 176.304 177.300 0.103 0.000 1.195 175 P CA 0.539 63.666 63.100 0.046 0.000 0.768 175 P CB 0.099 31.809 31.700 0.017 0.000 0.838 176 F N 3.014 122.920 119.950 -0.073 0.000 2.828 176 F HA 0.399 4.924 4.527 -0.003 0.000 0.355 176 F C -0.481 175.276 175.800 -0.072 0.000 1.200 176 F CA -0.092 57.856 58.000 -0.087 0.000 1.062 176 F CB 0.890 39.810 39.000 -0.133 0.000 1.351 176 F HN 0.278 nan 8.300 nan 0.000 0.504 177 T N 0.683 115.037 114.554 -0.333 0.000 2.927 177 T HA 0.408 4.756 4.350 -0.003 0.000 0.286 177 T C -0.231 174.368 174.700 -0.170 0.000 1.040 177 T CA -1.059 60.934 62.100 -0.178 0.000 1.010 177 T CB 1.356 70.174 68.868 -0.084 0.000 1.177 177 T HN 0.623 nan 8.240 nan 0.000 0.546 178 N N -0.014 118.680 118.700 -0.008 0.000 2.666 178 N HA -0.170 4.569 4.740 -0.003 0.000 0.274 178 N C -1.408 174.190 175.510 0.146 0.000 1.043 178 N CA 0.377 53.465 53.050 0.062 0.000 0.782 178 N CB -1.256 37.245 38.487 0.024 0.000 0.912 178 N HN 0.594 nan 8.380 nan 0.000 0.556 179 F N 1.004 120.998 119.950 0.073 0.000 2.581 179 F HA 0.369 4.895 4.527 -0.002 0.000 0.311 179 F C -1.266 174.726 175.800 0.321 0.000 1.113 179 F CA -1.133 56.972 58.000 0.174 0.000 0.935 179 F CB 1.587 40.706 39.000 0.199 0.000 1.232 179 F HN -0.053 nan 8.300 nan 0.000 0.445 180 D N 7.670 127.868 120.400 -0.336 0.000 2.392 180 D HA 0.375 5.014 4.640 -0.003 0.000 0.228 180 D C -1.984 174.008 176.300 -0.513 0.000 1.074 180 D CA -2.627 51.255 54.000 -0.197 0.000 0.838 180 D CB 2.188 42.940 40.800 -0.081 0.000 1.067 180 D HN 0.263 nan 8.370 nan 0.000 0.511 181 P HA -0.104 nan 4.420 nan 0.000 0.230 181 P C 1.041 178.248 177.300 -0.154 0.000 1.158 181 P CA 0.510 63.462 63.100 -0.247 0.000 0.769 181 P CB 0.114 31.623 31.700 -0.318 0.000 0.807 182 S N -0.384 115.336 115.700 0.034 0.000 2.507 182 S HA -0.102 4.367 4.470 -0.003 0.000 0.235 182 S C 1.806 176.401 174.600 -0.009 0.000 0.988 182 S CA 1.509 59.774 58.200 0.109 0.000 0.944 182 S CB -1.866 61.427 63.200 0.154 0.000 0.762 182 S HN 0.327 nan 8.310 nan 0.000 0.526 183 T N 0.314 114.812 114.554 -0.093 0.000 3.035 183 T HA 0.172 4.521 4.350 -0.003 0.000 0.268 183 T C 1.510 176.206 174.700 -0.007 0.000 1.109 183 T CA 0.641 62.696 62.100 -0.076 0.000 1.119 183 T CB -0.617 68.160 68.868 -0.151 0.000 0.900 183 T HN 0.470 nan 8.240 nan 0.000 0.503 184 L N 0.003 121.224 121.223 -0.004 0.000 2.567 184 L HA 0.397 4.736 4.340 -0.003 0.000 0.225 184 L C 0.783 177.684 176.870 0.051 0.000 1.119 184 L CA -0.124 54.750 54.840 0.057 0.000 0.871 184 L CB -0.286 41.796 42.059 0.038 0.000 1.036 184 L HN 0.226 nan 8.230 nan 0.000 0.459 185 L N 0.926 122.167 121.223 0.030 0.000 2.418 185 L HA 0.273 4.611 4.340 -0.003 0.000 0.265 185 L C -1.816 175.076 176.870 0.036 0.000 1.143 185 L CA -1.958 52.904 54.840 0.037 0.000 0.809 185 L CB 0.012 42.090 42.059 0.032 0.000 1.124 185 L HN -0.157 nan 8.230 nan 0.000 0.456 186 P HA 0.039 nan 4.420 nan 0.000 0.272 186 P C 0.386 177.692 177.300 0.009 0.000 1.240 186 P CA -0.405 62.711 63.100 0.026 0.000 0.791 186 P CB 0.601 32.314 31.700 0.023 0.000 0.978 187 S N -0.236 115.466 115.700 0.002 0.000 2.368 187 S HA -0.054 4.414 4.470 -0.003 0.000 0.225 187 S C 0.804 175.392 174.600 -0.020 0.000 1.030 187 S CA 0.680 58.875 58.200 -0.008 0.000 0.999 187 S CB -0.917 62.278 63.200 -0.008 0.000 0.844 187 S HN 0.541 nan 8.310 nan 0.000 0.459 188 S N 1.120 116.799 115.700 -0.034 0.000 2.565 188 S HA 0.647 5.116 4.470 -0.003 0.000 0.290 188 S C -0.055 174.521 174.600 -0.040 0.000 1.150 188 S CA -0.859 57.310 58.200 -0.051 0.000 1.058 188 S CB 1.475 64.617 63.200 -0.097 0.000 1.032 188 S HN 0.354 nan 8.310 nan 0.000 0.510 189 L N 0.981 122.194 121.223 -0.015 0.000 3.141 189 L HA 0.308 4.647 4.340 -0.003 0.000 0.267 189 L C -0.413 176.541 176.870 0.139 0.000 1.281 189 L CA -0.386 54.478 54.840 0.040 0.000 1.037 189 L CB -0.153 41.927 42.059 0.034 0.000 1.407 189 L HN 0.500 nan 8.230 nan 0.000 0.566 190 D N 1.976 122.369 120.400 -0.013 0.000 2.472 190 D HA 0.268 4.906 4.640 -0.003 0.000 0.237 190 D C -0.218 176.055 176.300 -0.045 0.000 1.141 190 D CA 0.858 54.789 54.000 -0.114 0.000 0.875 190 D CB 0.919 41.413 40.800 -0.511 0.000 1.192 190 D HN 0.072 nan 8.370 nan 0.000 0.450 191 F N -0.985 118.931 119.950 -0.057 0.000 2.745 191 F HA 0.634 5.158 4.527 -0.004 0.000 0.316 191 F C -1.487 174.270 175.800 -0.072 0.000 1.155 191 F CA -1.382 56.550 58.000 -0.114 0.000 0.937 191 F CB 1.110 40.104 39.000 -0.010 0.000 1.361 191 F HN 0.126 nan 8.300 nan 0.000 0.472 192 W N 0.556 122.082 121.300 0.377 0.000 2.639 192 W HA 0.651 5.310 4.660 -0.002 0.000 0.347 192 W C -0.661 176.089 176.519 0.385 0.000 1.067 192 W CA -0.805 56.683 57.345 0.240 0.000 1.218 192 W CB 2.018 31.583 29.460 0.174 0.000 1.393 192 W HN 0.727 nan 8.180 nan 0.000 0.557 193 T N 2.145 117.020 114.554 0.535 0.000 2.916 193 T HA 0.669 5.018 4.350 -0.003 0.000 0.305 193 T C -1.813 173.119 174.700 0.386 0.000 1.119 193 T CA -0.241 62.101 62.100 0.404 0.000 1.008 193 T CB 1.454 70.499 68.868 0.295 0.000 1.129 193 T HN 0.336 nan 8.240 nan 0.000 0.480 194 Y N 1.678 122.097 120.300 0.199 0.000 2.604 194 Y HA 0.729 5.278 4.550 -0.003 0.000 0.331 194 Y C -3.316 172.714 175.900 0.216 0.000 1.158 194 Y CA -2.389 55.808 58.100 0.162 0.000 1.056 194 Y CB 0.616 39.151 38.460 0.124 0.000 1.330 194 Y HN 0.429 nan 8.280 nan 0.000 0.457 195 P HA 0.569 nan 4.420 nan 0.000 0.286 195 P C -0.372 177.022 177.300 0.157 0.000 1.269 195 P CA 0.386 63.530 63.100 0.075 0.000 0.787 195 P CB 1.922 33.697 31.700 0.125 0.000 0.920 196 G N 1.226 110.124 108.800 0.163 0.000 2.793 196 G HA2 0.625 4.584 3.960 -0.003 0.000 0.248 196 G HA3 0.625 4.584 3.960 -0.003 0.000 0.248 196 G C -0.997 174.084 174.900 0.302 0.000 1.198 196 G CA -0.225 45.069 45.100 0.322 0.000 0.865 196 G HN 0.675 nan 8.290 nan 0.000 0.534 197 S N -1.564 114.383 115.700 0.411 0.000 2.806 197 S HA 0.735 5.203 4.470 -0.003 0.000 0.306 197 S C -0.590 174.226 174.600 0.360 0.000 1.167 197 S CA -0.764 57.606 58.200 0.284 0.000 0.847 197 S CB 0.877 64.179 63.200 0.169 0.000 1.216 197 S HN 0.653 nan 8.310 nan 0.000 0.532 198 L N 1.592 122.914 121.223 0.166 0.000 2.461 198 L HA 0.279 4.617 4.340 -0.003 0.000 0.272 198 L C 1.732 178.646 176.870 0.073 0.000 1.197 198 L CA 0.071 54.962 54.840 0.085 0.000 0.836 198 L CB 0.785 42.795 42.059 -0.082 0.000 1.105 198 L HN 1.086 nan 8.230 nan 0.000 0.477 199 T N -2.471 112.161 114.554 0.131 0.000 3.107 199 T HA 0.118 4.467 4.350 -0.003 0.000 0.249 199 T C 0.163 174.980 174.700 0.196 0.000 1.096 199 T CA -0.049 62.167 62.100 0.192 0.000 1.012 199 T CB -0.474 68.545 68.868 0.252 0.000 0.977 199 T HN 0.790 nan 8.240 nan 0.000 0.527 200 H N -2.320 116.641 119.070 -0.181 0.000 2.985 200 H HA 0.679 5.233 4.556 -0.002 0.000 0.360 200 H C -3.429 171.221 175.328 -1.131 0.000 1.221 200 H CA -2.822 52.725 56.048 -0.835 0.000 1.121 200 H CB 0.119 29.411 29.762 -0.783 0.000 1.854 200 H HN -0.200 nan 8.280 nan 0.000 0.551 201 P HA -0.047 nan 4.420 nan 0.000 0.264 201 P C -1.692 174.993 177.300 -1.025 0.000 1.183 201 P CA -0.791 61.236 63.100 -1.788 0.000 0.763 201 P CB 0.411 30.454 31.700 -2.763 0.000 0.807 202 P HA 0.017 nan 4.420 nan 0.000 0.242 202 P C 0.410 177.244 177.300 -0.776 0.000 1.197 202 P CA 0.461 63.099 63.100 -0.771 0.000 0.765 202 P CB -0.004 31.354 31.700 -0.570 0.000 0.936 203 L N -4.324 116.546 121.223 -0.588 0.000 4.291 203 L HA -0.243 4.095 4.340 -0.003 0.000 0.413 203 L C -0.095 176.652 176.870 -0.204 0.000 1.162 203 L CA -0.018 54.604 54.840 -0.363 0.000 0.961 203 L CB -2.859 38.978 42.059 -0.370 0.000 2.095 203 L HN 0.030 nan 8.230 nan 0.000 0.838 204 Y N 0.860 121.088 120.300 -0.120 0.000 2.788 204 Y HA -0.029 4.520 4.550 -0.002 0.000 0.341 204 Y C 1.512 177.399 175.900 -0.022 0.000 1.258 204 Y CA 0.560 58.622 58.100 -0.064 0.000 1.503 204 Y CB 0.184 38.597 38.460 -0.078 0.000 1.325 204 Y HN 0.109 nan 8.280 nan 0.000 0.614 205 E N 1.199 121.499 120.200 0.166 0.000 2.127 205 E HA 0.128 4.477 4.350 -0.003 0.000 0.262 205 E C -0.124 176.542 176.600 0.111 0.000 1.144 205 E CA -0.056 56.421 56.400 0.128 0.000 1.144 205 E CB -0.001 29.764 29.700 0.109 0.000 1.297 205 E HN 0.607 nan 8.360 nan 0.000 0.469 206 S N -0.694 115.062 115.700 0.093 0.000 2.846 206 S HA 0.205 4.674 4.470 -0.003 0.000 0.249 206 S C 0.141 174.750 174.600 0.016 0.000 1.028 206 S CA -0.475 57.749 58.200 0.040 0.000 1.043 206 S CB 0.447 63.636 63.200 -0.020 0.000 0.990 206 S HN 0.044 nan 8.310 nan 0.000 0.564 207 V N 1.792 121.703 119.914 -0.005 0.000 2.555 207 V HA 0.530 4.648 4.120 -0.003 0.000 0.302 207 V C -0.248 175.732 176.094 -0.189 0.000 1.038 207 V CA -0.467 61.728 62.300 -0.176 0.000 0.887 207 V CB 1.728 33.304 31.823 -0.412 0.000 0.991 207 V HN 0.352 nan 8.190 nan 0.000 0.434 208 T N 4.129 118.557 114.554 -0.210 0.000 2.781 208 T HA 0.328 4.677 4.350 -0.003 0.000 0.305 208 T C -0.588 173.936 174.700 -0.292 0.000 1.001 208 T CA -0.094 61.924 62.100 -0.137 0.000 0.950 208 T CB 0.086 68.986 68.868 0.053 0.000 0.955 208 T HN 0.548 nan 8.240 nan 0.000 0.471 209 W N 3.835 124.956 121.300 -0.299 0.000 2.272 209 W HA 0.468 5.126 4.660 -0.002 0.000 0.318 209 W C -0.134 176.300 176.519 -0.141 0.000 1.255 209 W CA -0.950 56.226 57.345 -0.281 0.000 1.200 209 W CB 0.533 29.680 29.460 -0.523 0.000 1.170 209 W HN 0.315 nan 8.180 nan 0.000 0.549 210 I N 6.341 127.000 120.570 0.148 0.000 2.390 210 I HA 0.217 4.386 4.170 -0.003 0.000 0.283 210 I C -0.619 175.631 176.117 0.222 0.000 1.016 210 I CA -1.583 59.776 61.300 0.097 0.000 1.151 210 I CB 0.186 38.081 38.000 -0.173 0.000 1.293 210 I HN 0.166 nan 8.210 nan 0.000 0.458 211 I N 5.097 125.871 120.570 0.340 0.000 2.339 211 I HA 0.278 4.446 4.170 -0.003 0.000 0.290 211 I C 0.437 176.744 176.117 0.316 0.000 0.994 211 I CA -0.590 60.898 61.300 0.314 0.000 1.191 211 I CB 1.241 39.437 38.000 0.327 0.000 1.343 211 I HN 0.422 nan 8.210 nan 0.000 0.458 212 C N 5.953 125.366 119.300 0.189 0.000 2.653 212 C HA 0.053 4.512 4.460 -0.003 0.000 0.421 212 C C 2.217 177.191 174.990 -0.027 0.000 1.334 212 C CA -0.359 58.707 59.018 0.079 0.000 1.885 212 C CB 0.251 28.028 27.740 0.061 0.000 2.645 212 C HN 0.864 nan 8.230 nan 0.000 0.601 213 K N 1.526 121.744 120.400 -0.302 0.000 2.057 213 K HA -0.102 4.217 4.320 -0.003 0.000 0.206 213 K C 0.907 177.412 176.600 -0.158 0.000 1.050 213 K CA 1.201 57.160 56.287 -0.547 0.000 0.935 213 K CB 0.035 32.043 32.500 -0.819 0.000 0.715 213 K HN 0.835 nan 8.250 nan 0.000 0.439 214 E N 1.264 121.389 120.200 -0.126 0.000 2.313 214 E HA 0.035 4.383 4.350 -0.003 0.000 0.276 214 E C -0.766 175.849 176.600 0.026 0.000 1.031 214 E CA -0.546 55.833 56.400 -0.035 0.000 0.857 214 E CB 0.991 30.659 29.700 -0.054 0.000 1.040 214 E HN 0.273 nan 8.360 nan 0.000 0.408 215 S N 4.157 119.902 115.700 0.075 0.000 2.707 215 S HA 0.578 5.046 4.470 -0.003 0.000 0.276 215 S C 0.174 174.844 174.600 0.117 0.000 1.179 215 S CA -0.812 57.454 58.200 0.111 0.000 0.992 215 S CB 0.831 64.154 63.200 0.205 0.000 1.030 215 S HN 0.525 nan 8.310 nan 0.000 0.554 216 I N 0.899 121.556 120.570 0.144 0.000 3.002 216 I HA 0.426 4.594 4.170 -0.003 0.000 0.310 216 I C 0.241 176.445 176.117 0.145 0.000 1.087 216 I CA -0.930 60.450 61.300 0.133 0.000 1.017 216 I CB 2.533 40.615 38.000 0.136 0.000 1.226 216 I HN 0.908 nan 8.210 nan 0.000 0.443 217 S N 2.506 118.274 115.700 0.114 0.000 2.693 217 S HA 0.794 5.263 4.470 -0.003 0.000 0.276 217 S C -0.651 174.001 174.600 0.086 0.000 1.192 217 S CA -0.558 57.699 58.200 0.095 0.000 0.994 217 S CB 2.178 65.417 63.200 0.065 0.000 1.012 217 S HN 0.538 nan 8.310 nan 0.000 0.550 218 V N 0.929 120.873 119.914 0.051 0.000 3.036 218 V HA 0.560 4.678 4.120 -0.003 0.000 0.288 218 V C -0.416 175.659 176.094 -0.031 0.000 1.407 218 V CA -0.023 62.276 62.300 -0.001 0.000 0.983 218 V CB 1.906 33.723 31.823 -0.009 0.000 1.128 218 V HN 1.481 nan 8.190 nan 0.000 0.439 219 S N 3.344 119.002 115.700 -0.069 0.000 2.693 219 S HA 0.451 4.920 4.470 -0.003 0.000 0.276 219 S C 1.451 175.989 174.600 -0.104 0.000 1.192 219 S CA 0.162 58.320 58.200 -0.069 0.000 0.994 219 S CB 1.519 64.681 63.200 -0.063 0.000 1.012 219 S HN 1.908 nan 8.310 nan 0.000 0.550 220 S N 0.035 115.685 115.700 -0.082 0.000 2.402 220 S HA -0.127 4.342 4.470 -0.003 0.000 0.229 220 S C 1.323 175.848 174.600 -0.124 0.000 1.021 220 S CA 1.049 59.195 58.200 -0.090 0.000 0.974 220 S CB -0.809 62.355 63.200 -0.059 0.000 0.800 220 S HN 0.805 nan 8.310 nan 0.000 0.484 221 E N 1.109 121.237 120.200 -0.120 0.000 2.208 221 E HA -0.077 4.272 4.350 -0.003 0.000 0.193 221 E C 2.404 178.881 176.600 -0.205 0.000 0.988 221 E CA 0.900 57.219 56.400 -0.135 0.000 0.828 221 E CB -0.143 29.496 29.700 -0.101 0.000 0.763 221 E HN 0.687 nan 8.360 nan 0.000 0.478 222 Q N 0.390 120.042 119.800 -0.247 0.000 2.079 222 Q HA -0.098 4.241 4.340 -0.003 0.000 0.200 222 Q C 2.292 177.906 176.000 -0.643 0.000 0.974 222 Q CA 0.869 56.437 55.803 -0.392 0.000 0.840 222 Q CB 0.014 28.545 28.738 -0.345 0.000 0.898 222 Q HN 0.307 nan 8.270 nan 0.000 0.430 223 L N 0.127 121.030 121.223 -0.534 0.000 2.083 223 L HA -0.163 4.176 4.340 -0.003 0.000 0.209 223 L C 2.469 179.066 176.870 -0.454 0.000 1.083 223 L CA 0.833 55.326 54.840 -0.579 0.000 0.752 223 L CB -0.562 41.345 42.059 -0.253 0.000 0.899 223 L HN 0.222 nan 8.230 nan 0.000 0.433 224 A N -0.524 122.118 122.820 -0.297 0.000 1.972 224 A HA -0.253 4.066 4.320 -0.003 0.000 0.219 224 A C 2.196 179.649 177.584 -0.219 0.000 1.169 224 A CA 1.495 53.414 52.037 -0.197 0.000 0.635 224 A CB -0.385 18.538 19.000 -0.128 0.000 0.810 224 A HN 0.484 nan 8.150 nan 0.000 0.446 225 Q N -1.488 118.141 119.800 -0.285 0.000 2.119 225 Q HA -0.122 4.216 4.340 -0.003 0.000 0.201 225 Q C 1.767 177.645 176.000 -0.203 0.000 0.972 225 Q CA 1.299 56.960 55.803 -0.237 0.000 0.847 225 Q CB -0.253 28.336 28.738 -0.248 0.000 0.903 225 Q HN 0.692 nan 8.270 nan 0.000 0.433 226 F N 0.627 120.264 119.950 -0.522 0.000 2.102 226 F HA -0.112 4.413 4.527 -0.003 0.000 0.298 226 F C 2.194 177.557 175.800 -0.727 0.000 1.105 226 F CA 1.093 58.569 58.000 -0.873 0.000 1.239 226 F CB -0.600 37.426 39.000 -1.623 0.000 0.991 226 F HN -0.014 nan 8.300 nan 0.000 0.474 227 R N -0.398 119.875 120.500 -0.377 0.000 2.285 227 R HA -0.044 4.294 4.340 -0.003 0.000 0.213 227 R C 1.893 178.196 176.300 0.006 0.000 1.068 227 R CA 0.820 56.877 56.100 -0.070 0.000 1.004 227 R CB -0.212 30.087 30.300 -0.003 0.000 0.873 227 R HN 0.103 nan 8.270 nan 0.000 0.467 228 S N 0.149 115.820 115.700 -0.049 0.000 2.528 228 S HA 0.144 4.613 4.470 -0.003 0.000 0.219 228 S C 0.622 175.215 174.600 -0.012 0.000 0.985 228 S CA -0.060 58.123 58.200 -0.028 0.000 0.914 228 S CB 0.222 63.386 63.200 -0.060 0.000 0.776 228 S HN 0.175 nan 8.310 nan 0.000 0.526 229 L N 1.891 123.116 121.223 0.003 0.000 2.467 229 L HA 0.250 4.588 4.340 -0.003 0.000 0.270 229 L C -0.179 176.718 176.870 0.045 0.000 1.205 229 L CA 0.047 54.896 54.840 0.015 0.000 0.828 229 L CB 0.340 42.428 42.059 0.047 0.000 1.101 229 L HN 0.136 nan 8.230 nan 0.000 0.479 230 L N 1.012 122.248 121.223 0.021 0.000 2.334 230 L HA 0.269 4.608 4.340 -0.003 0.000 0.276 230 L C 0.914 177.791 176.870 0.011 0.000 1.014 230 L CA -0.294 54.557 54.840 0.019 0.000 0.815 230 L CB 1.940 43.999 42.059 0.001 0.000 1.268 230 L HN 0.740 nan 8.230 nan 0.000 0.428 231 S N -0.210 115.496 115.700 0.009 0.000 2.524 231 S HA 0.018 4.487 4.470 -0.003 0.000 0.216 231 S C 0.558 175.144 174.600 -0.023 0.000 0.987 231 S CA -0.515 57.679 58.200 -0.010 0.000 0.909 231 S CB -0.303 62.893 63.200 -0.006 0.000 0.781 231 S HN 0.775 nan 8.310 nan 0.000 0.521 232 N N 2.147 120.838 118.700 -0.015 0.000 2.445 232 N HA 0.315 5.054 4.740 -0.003 0.000 0.264 232 N C 0.188 175.686 175.510 -0.021 0.000 1.227 232 N CA -0.311 52.728 53.050 -0.017 0.000 0.963 232 N CB 1.369 39.850 38.487 -0.009 0.000 1.188 232 N HN 0.213 nan 8.380 nan 0.000 0.491 233 V N -2.287 117.614 119.914 -0.021 0.000 2.904 233 V HA 0.272 4.391 4.120 -0.003 0.000 0.305 233 V C 0.587 176.670 176.094 -0.017 0.000 1.067 233 V CA -0.961 61.326 62.300 -0.022 0.000 1.044 233 V CB 0.468 32.278 31.823 -0.022 0.000 1.050 233 V HN 0.848 nan 8.190 nan 0.000 0.475 234 E N 1.664 121.853 120.200 -0.018 0.000 2.708 234 E HA 0.251 4.600 4.350 -0.003 0.000 0.260 234 E C 1.290 177.882 176.600 -0.013 0.000 0.937 234 E CA 1.377 57.768 56.400 -0.016 0.000 0.953 234 E CB -0.080 29.610 29.700 -0.016 0.000 0.915 234 E HN 1.527 nan 8.360 nan 0.000 0.487 235 G N 3.916 112.709 108.800 -0.011 0.000 2.317 235 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.227 235 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.227 235 G C 0.081 174.977 174.900 -0.007 0.000 1.042 235 G CA 0.183 45.278 45.100 -0.009 0.000 0.623 235 G HN 0.629 nan 8.290 nan 0.000 0.509 236 D N 0.893 121.289 120.400 -0.008 0.000 2.414 236 D HA 0.374 5.012 4.640 -0.003 0.000 0.251 236 D C 0.858 177.155 176.300 -0.004 0.000 1.252 236 D CA -0.356 53.641 54.000 -0.006 0.000 0.999 236 D CB 0.071 40.867 40.800 -0.007 0.000 1.093 236 D HN 0.477 nan 8.370 nan 0.000 0.515 237 N N -0.557 118.142 118.700 -0.002 0.000 2.492 237 N HA 0.292 5.031 4.740 -0.003 0.000 0.260 237 N C -0.511 175.000 175.510 0.002 0.000 1.215 237 N CA -0.441 52.610 53.050 0.001 0.000 0.923 237 N CB 0.609 39.098 38.487 0.003 0.000 1.092 237 N HN 0.343 nan 8.380 nan 0.000 0.448 238 A N 2.056 124.878 122.820 0.004 0.000 2.454 238 A HA 0.286 4.604 4.320 -0.003 0.000 0.260 238 A C -0.240 177.351 177.584 0.012 0.000 1.106 238 A CA -0.143 51.898 52.037 0.006 0.000 0.780 238 A CB 0.176 19.179 19.000 0.005 0.000 1.044 238 A HN 0.448 nan 8.150 nan 0.000 0.498 239 V N 6.423 126.345 119.914 0.014 0.000 2.501 239 V HA 0.282 4.400 4.120 -0.003 0.000 0.277 239 V C -2.443 173.669 176.094 0.030 0.000 1.004 239 V CA -1.263 61.049 62.300 0.021 0.000 0.862 239 V CB 1.516 33.348 31.823 0.015 0.000 1.035 239 V HN 0.841 nan 8.190 nan 0.000 0.448 240 P HA 0.226 nan 4.420 nan 0.000 0.272 240 P C -0.099 177.253 177.300 0.086 0.000 1.223 240 P CA -0.293 62.846 63.100 0.065 0.000 0.784 240 P CB 0.724 32.463 31.700 0.066 0.000 0.923 241 M N 2.341 122.026 119.600 0.142 0.000 3.011 241 M HA 0.038 4.516 4.480 -0.003 0.000 0.292 241 M C 1.580 178.070 176.300 0.316 0.000 1.440 241 M CA 0.356 55.776 55.300 0.200 0.000 1.552 241 M CB -0.301 32.521 32.600 0.371 0.000 1.187 241 M HN 0.496 nan 8.290 nan 0.000 0.520 242 Q N 1.944 121.824 119.800 0.132 0.000 2.119 242 Q HA -0.116 4.222 4.340 -0.003 0.000 0.201 242 Q C -0.481 175.694 176.000 0.291 0.000 0.972 242 Q CA 1.460 57.392 55.803 0.216 0.000 0.847 242 Q CB 0.358 29.207 28.738 0.185 0.000 0.903 242 Q HN 0.805 nan 8.270 nan 0.000 0.433 243 H N -3.395 115.705 119.070 0.050 0.000 3.060 243 H HA 0.286 4.840 4.556 -0.003 0.000 0.330 243 H C -1.390 173.589 175.328 -0.581 0.000 1.305 243 H CA -0.645 55.275 56.048 -0.214 0.000 1.209 243 H CB -0.029 29.712 29.762 -0.036 0.000 1.913 243 H HN 0.174 nan 8.280 nan 0.000 0.534 244 N N 0.869 119.075 118.700 -0.823 0.000 2.577 244 N HA 0.088 4.826 4.740 -0.003 0.000 0.285 244 N C -1.436 173.652 175.510 -0.704 0.000 1.658 244 N CA -0.733 51.411 53.050 -1.511 0.000 0.865 244 N CB 0.234 37.989 38.487 -1.220 0.000 1.419 244 N HN 0.691 nan 8.380 nan 0.000 0.495 245 N N 0.287 118.834 118.700 -0.255 0.000 2.361 245 N HA 0.294 5.032 4.740 -0.003 0.000 0.302 245 N C -0.982 174.653 175.510 0.208 0.000 1.074 245 N CA -0.801 52.291 53.050 0.070 0.000 0.850 245 N CB 1.886 40.409 38.487 0.060 0.000 1.228 245 N HN 0.157 nan 8.380 nan 0.000 0.491 246 R N 1.499 122.123 120.500 0.206 0.000 2.486 246 R HA 0.487 4.825 4.340 -0.003 0.000 0.286 246 R C -2.489 173.812 176.300 0.002 0.000 0.999 246 R CA -1.853 54.325 56.100 0.129 0.000 0.993 246 R CB 0.754 31.174 30.300 0.199 0.000 1.084 246 R HN 0.496 nan 8.270 nan 0.000 0.487 247 P HA 0.008 nan 4.420 nan 0.000 0.270 247 P C -0.701 176.550 177.300 -0.082 0.000 1.223 247 P CA -0.098 62.961 63.100 -0.067 0.000 0.785 247 P CB 0.509 32.158 31.700 -0.085 0.000 0.923 248 T N -0.289 114.210 114.554 -0.091 0.000 2.898 248 T HA 0.226 4.574 4.350 -0.003 0.000 0.301 248 T C -0.080 174.565 174.700 -0.091 0.000 1.049 248 T CA -0.621 61.410 62.100 -0.114 0.000 1.095 248 T CB 0.238 69.037 68.868 -0.116 0.000 0.976 248 T HN 0.231 nan 8.240 nan 0.000 0.539 249 Q N 1.123 120.867 119.800 -0.093 0.000 2.348 249 Q HA 0.432 4.770 4.340 -0.003 0.000 0.271 249 Q C -2.695 173.267 176.000 -0.064 0.000 1.067 249 Q CA -2.484 53.282 55.803 -0.061 0.000 0.839 249 Q CB 1.121 29.839 28.738 -0.033 0.000 1.354 249 Q HN 0.508 nan 8.270 nan 0.000 0.447 250 P HA -0.052 nan 4.420 nan 0.000 0.262 250 P C 0.593 177.868 177.300 -0.042 0.000 1.182 250 P CA -0.006 63.068 63.100 -0.043 0.000 0.761 250 P CB 0.470 32.154 31.700 -0.026 0.000 0.795 251 L N 4.011 125.198 121.223 -0.061 0.000 2.141 251 L HA -0.105 4.234 4.340 -0.003 0.000 0.209 251 L C 0.775 177.634 176.870 -0.018 0.000 1.094 251 L CA 1.363 56.166 54.840 -0.062 0.000 0.763 251 L CB -0.927 41.076 42.059 -0.094 0.000 0.908 251 L HN 0.424 nan 8.230 nan 0.000 0.437 252 K N -0.120 120.271 120.400 -0.014 0.000 3.278 252 K HA -0.241 4.077 4.320 -0.003 0.000 0.270 252 K C 0.976 177.581 176.600 0.009 0.000 0.955 252 K CA 0.339 56.626 56.287 0.001 0.000 0.723 252 K CB -2.544 29.964 32.500 0.013 0.000 1.382 252 K HN 0.633 nan 8.250 nan 0.000 0.461 253 G N -0.199 108.601 108.800 0.000 0.000 2.179 253 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.260 253 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.260 253 G C 0.267 175.177 174.900 0.016 0.000 0.977 253 G CA 0.649 45.752 45.100 0.005 0.000 0.641 253 G HN 0.459 nan 8.290 nan 0.000 0.533 254 R N 0.154 120.669 120.500 0.024 0.000 2.774 254 R HA 0.496 4.834 4.340 -0.003 0.000 0.269 254 R C -0.017 176.301 176.300 0.030 0.000 1.068 254 R CA 0.671 56.803 56.100 0.053 0.000 1.180 254 R CB 0.336 30.698 30.300 0.103 0.000 1.077 254 R HN 0.157 nan 8.270 nan 0.000 0.513 255 T N 1.188 115.776 114.554 0.057 0.000 2.779 255 T HA 0.260 4.609 4.350 -0.003 0.000 0.280 255 T C -0.579 174.168 174.700 0.078 0.000 0.987 255 T CA -0.629 61.496 62.100 0.041 0.000 0.966 255 T CB 1.502 70.391 68.868 0.036 0.000 0.933 255 T HN 0.135 nan 8.240 nan 0.000 0.442 256 V N 5.426 125.359 119.914 0.032 0.000 2.368 256 V HA 0.344 4.463 4.120 -0.003 0.000 0.266 256 V C 0.581 176.727 176.094 0.086 0.000 1.045 256 V CA -0.608 61.733 62.300 0.069 0.000 0.899 256 V CB 0.310 32.094 31.823 -0.065 0.000 1.006 256 V HN 0.691 nan 8.190 nan 0.000 0.470 257 R N 3.129 123.713 120.500 0.139 0.000 2.457 257 R HA 0.798 5.136 4.340 -0.003 0.000 0.284 257 R C -0.175 176.193 176.300 0.114 0.000 1.024 257 R CA -0.373 55.775 56.100 0.081 0.000 1.025 257 R CB 1.614 31.939 30.300 0.042 0.000 1.063 257 R HN 0.753 nan 8.270 nan 0.000 0.493 258 A N 0.605 123.405 122.820 -0.033 0.000 2.342 258 A HA 0.290 4.608 4.320 -0.003 0.000 0.323 258 A C 0.642 177.989 177.584 -0.395 0.000 1.125 258 A CA -0.734 51.133 52.037 -0.283 0.000 0.785 258 A CB 1.406 20.070 19.000 -0.560 0.000 1.221 258 A HN 0.828 nan 8.150 nan 0.000 0.463 259 S N 0.777 116.127 115.700 -0.583 0.000 2.603 259 S HA 0.288 4.757 4.470 -0.003 0.000 0.220 259 S C 0.263 174.879 174.600 0.026 0.000 0.967 259 S CA 0.504 58.444 58.200 -0.433 0.000 0.920 259 S CB -0.809 61.825 63.200 -0.943 0.000 0.773 259 S HN 1.091 nan 8.310 nan 0.000 0.529 260 F N 0.000 119.919 119.950 -0.052 0.000 2.286 260 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 260 F CA 0.000 57.893 58.000 -0.178 0.000 1.383 260 F CB 0.000 38.878 39.000 -0.203 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574