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 1lk3_1_M DATA FIRST_RESID 1 DATA SEQUENCE DTVLTQPPAL TVSPGEKLTI ScKASESVTS RMHWYQQKPG QQPKLLIYKA DATA SEQUENCE SNLASGVPAR FSGSGSGTDF TLTIDPVEAD DTAIYFcQQS WNGPLTFGAG DATA SEQUENCE TKLELKRADA APTVSIFPPS TEQLATGGAS VVcLMNNFYP RDISVKWKID DATA SEQUENCE GTERRDGVLD SVTDQDSKDS TYSMSSTLSL TKADYESHNL YTcEVVHKTS DATA SEQUENCE SSPVVKSFNR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.021 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 T N 0.664 115.230 114.554 0.020 0.000 2.737 2 T HA 0.423 4.773 4.350 -0.000 0.000 0.296 2 T C 0.275 174.991 174.700 0.026 0.000 0.922 2 T CA -0.356 61.761 62.100 0.028 0.000 1.079 2 T CB 0.500 69.385 68.868 0.028 0.000 0.892 2 T HN 0.079 nan 8.240 nan 0.000 0.514 3 V N 5.725 125.659 119.914 0.035 0.000 2.481 3 V HA 0.413 4.533 4.120 -0.000 0.000 0.286 3 V C 0.139 176.257 176.094 0.041 0.000 1.042 3 V CA -0.784 61.541 62.300 0.041 0.000 0.928 3 V CB 1.173 33.023 31.823 0.045 0.000 0.986 3 V HN 0.707 nan 8.190 nan 0.000 0.462 4 L N 4.096 125.346 121.223 0.044 0.000 2.322 4 L HA 0.599 4.939 4.340 -0.000 0.000 0.281 4 L C -0.107 176.804 176.870 0.067 0.000 1.014 4 L CA -0.254 54.609 54.840 0.038 0.000 0.815 4 L CB 1.951 44.008 42.059 -0.003 0.000 1.247 4 L HN 0.562 nan 8.230 nan 0.000 0.421 5 T N 2.801 117.400 114.554 0.075 0.000 2.786 5 T HA 0.460 4.809 4.350 -0.000 0.000 0.283 5 T C -0.604 174.161 174.700 0.108 0.000 0.992 5 T CA -0.667 61.485 62.100 0.087 0.000 0.954 5 T CB 1.489 70.403 68.868 0.077 0.000 0.934 5 T HN 0.637 nan 8.240 nan 0.000 0.440 6 Q N 2.731 122.604 119.800 0.121 0.000 2.423 6 Q HA 0.669 5.009 4.340 -0.000 0.000 0.278 6 Q C -2.995 173.079 176.000 0.123 0.000 1.097 6 Q CA -2.548 53.347 55.803 0.154 0.000 0.809 6 Q CB 1.720 30.583 28.738 0.208 0.000 1.391 6 Q HN 0.250 nan 8.270 nan 0.000 0.428 7 P HA 0.080 nan 4.420 nan 0.000 0.268 7 P C -2.031 175.317 177.300 0.080 0.000 1.205 7 P CA -1.028 62.125 63.100 0.087 0.000 0.771 7 P CB 0.773 32.519 31.700 0.077 0.000 0.858 8 P HA -0.005 nan 4.420 nan 0.000 0.221 8 P C 0.182 177.513 177.300 0.051 0.000 1.150 8 P CA 1.224 64.355 63.100 0.052 0.000 0.800 8 P CB 0.390 32.118 31.700 0.046 0.000 0.787 9 A N -0.810 122.043 122.820 0.055 0.000 2.566 9 A HA 0.695 5.015 4.320 -0.000 0.000 0.297 9 A C -1.684 175.934 177.584 0.058 0.000 1.059 9 A CA -0.494 51.579 52.037 0.060 0.000 0.691 9 A CB 0.726 19.759 19.000 0.056 0.000 1.282 9 A HN 0.018 nan 8.150 nan 0.000 0.401 10 L N 0.786 122.048 121.223 0.064 0.000 2.445 10 L HA 0.701 5.041 4.340 -0.000 0.000 0.262 10 L C -0.511 176.399 176.870 0.066 0.000 0.974 10 L CA -0.468 54.403 54.840 0.051 0.000 0.822 10 L CB 2.963 45.039 42.059 0.028 0.000 1.339 10 L HN 0.723 nan 8.230 nan 0.000 0.409 11 T N 1.875 116.467 114.554 0.064 0.000 2.812 11 T HA 0.608 4.958 4.350 -0.000 0.000 0.282 11 T C -1.088 173.645 174.700 0.055 0.000 0.990 11 T CA -0.404 61.748 62.100 0.086 0.000 0.960 11 T CB 2.040 70.978 68.868 0.117 0.000 0.948 11 T HN 0.282 nan 8.240 nan 0.000 0.438 12 V N 2.760 122.698 119.914 0.041 0.000 2.876 12 V HA 0.675 4.795 4.120 -0.000 0.000 0.312 12 V C -0.524 175.568 176.094 -0.002 0.000 1.085 12 V CA -0.547 61.757 62.300 0.007 0.000 0.945 12 V CB 2.581 34.388 31.823 -0.027 0.000 1.017 12 V HN 0.924 nan 8.190 nan 0.000 0.428 13 S N 6.280 121.971 115.700 -0.014 0.000 2.586 13 S HA 0.536 5.006 4.470 -0.000 0.000 0.274 13 S C -2.656 171.917 174.600 -0.045 0.000 1.281 13 S CA -0.879 57.304 58.200 -0.028 0.000 1.035 13 S CB 1.371 64.559 63.200 -0.020 0.000 0.962 13 S HN 0.726 nan 8.310 nan 0.000 0.512 14 P HA 0.186 nan 4.420 nan 0.000 0.267 14 P C 1.013 178.281 177.300 -0.054 0.000 1.200 14 P CA 0.874 63.939 63.100 -0.058 0.000 0.772 14 P CB 0.216 31.880 31.700 -0.060 0.000 0.855 15 G N 0.970 109.734 108.800 -0.061 0.000 2.241 15 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 15 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 15 G C 0.282 175.144 174.900 -0.064 0.000 0.998 15 G CA 0.006 45.071 45.100 -0.059 0.000 0.621 15 G HN 0.550 nan 8.290 nan 0.000 0.519 16 E N -0.069 120.091 120.200 -0.066 0.000 3.099 16 E HA 0.579 4.929 4.350 -0.000 0.000 0.259 16 E C 0.113 176.658 176.600 -0.092 0.000 1.274 16 E CA -0.722 55.638 56.400 -0.068 0.000 1.111 16 E CB 0.660 30.328 29.700 -0.053 0.000 1.327 16 E HN 0.107 nan 8.360 nan 0.000 0.652 17 K N 1.353 121.700 120.400 -0.089 0.000 2.206 17 K HA 0.315 4.635 4.320 -0.000 0.000 0.264 17 K C -1.524 175.006 176.600 -0.116 0.000 0.967 17 K CA -0.585 55.635 56.287 -0.112 0.000 0.844 17 K CB 0.995 33.437 32.500 -0.096 0.000 1.099 17 K HN 0.225 nan 8.250 nan 0.000 0.441 18 L N 2.859 123.987 121.223 -0.158 0.000 2.322 18 L HA 0.491 4.831 4.340 -0.000 0.000 0.281 18 L C -1.168 175.593 176.870 -0.183 0.000 1.014 18 L CA 0.169 54.912 54.840 -0.161 0.000 0.815 18 L CB 2.047 43.986 42.059 -0.201 0.000 1.247 18 L HN 0.546 nan 8.230 nan 0.000 0.421 19 T N 6.557 121.026 114.554 -0.141 0.000 2.840 19 T HA 0.594 4.944 4.350 -0.000 0.000 0.287 19 T C -0.388 174.246 174.700 -0.110 0.000 0.991 19 T CA -0.106 61.912 62.100 -0.137 0.000 0.964 19 T CB 0.696 69.512 68.868 -0.088 0.000 0.954 19 T HN 0.447 nan 8.240 nan 0.000 0.438 20 I N 3.368 123.845 120.570 -0.154 0.000 2.362 20 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 20 I C 0.633 176.800 176.117 0.084 0.000 0.994 20 I CA -0.776 60.493 61.300 -0.051 0.000 1.158 20 I CB 1.682 39.624 38.000 -0.096 0.000 1.315 20 I HN 0.621 nan 8.210 nan 0.000 0.451 21 S N 4.913 120.715 115.700 0.171 0.000 2.616 21 S HA 0.586 5.056 4.470 -0.000 0.000 0.277 21 S C -0.582 174.240 174.600 0.370 0.000 1.234 21 S CA -0.665 57.687 58.200 0.252 0.000 1.028 21 S CB 1.902 65.190 63.200 0.146 0.000 0.988 21 S HN 0.750 nan 8.310 nan 0.000 0.522 22 c N 2.806 121.650 118.600 0.407 0.000 2.516 22 c HA 0.769 5.339 4.570 -0.000 0.000 0.338 22 c C -0.867 173.377 174.090 0.257 0.000 1.132 22 c CA -0.553 55.941 56.329 0.274 0.000 1.310 22 c CB 0.594 43.150 42.510 0.076 0.000 1.898 22 c HN 1.103 nan 8.230 nan 0.000 0.452 23 K N 4.271 124.775 120.400 0.173 0.000 2.244 23 K HA 0.823 5.143 4.320 -0.000 0.000 0.260 23 K C -0.428 176.246 176.600 0.124 0.000 0.951 23 K CA -0.056 56.325 56.287 0.155 0.000 0.826 23 K CB 1.560 34.124 32.500 0.106 0.000 1.108 23 K HN 0.900 nan 8.250 nan 0.000 0.433 24 A N 2.421 125.327 122.820 0.144 0.000 2.312 24 A HA 0.362 4.681 4.320 -0.000 0.000 0.326 24 A C 0.769 178.404 177.584 0.084 0.000 1.172 24 A CA -0.159 51.937 52.037 0.099 0.000 0.821 24 A CB 0.852 19.920 19.000 0.113 0.000 1.166 24 A HN 0.953 nan 8.150 nan 0.000 0.493 25 S N 0.732 116.471 115.700 0.065 0.000 2.474 25 S HA -0.034 4.436 4.470 -0.000 0.000 0.235 25 S C 0.484 175.120 174.600 0.060 0.000 0.997 25 S CA 1.108 59.342 58.200 0.056 0.000 0.949 25 S CB -0.492 62.736 63.200 0.047 0.000 0.766 25 S HN 0.911 nan 8.310 nan 0.000 0.517 26 E N -0.109 120.135 120.200 0.074 0.000 2.430 26 E HA 0.499 4.849 4.350 -0.000 0.000 0.279 26 E C -1.188 175.478 176.600 0.110 0.000 1.003 26 E CA -0.994 55.456 56.400 0.083 0.000 0.801 26 E CB 0.953 30.701 29.700 0.080 0.000 1.313 26 E HN -0.048 nan 8.360 nan 0.000 0.459 27 S N -0.093 115.678 115.700 0.117 0.000 2.549 27 S HA 0.098 4.568 4.470 -0.000 0.000 0.286 27 S C 0.624 175.329 174.600 0.176 0.000 1.314 27 S CA 0.131 58.404 58.200 0.122 0.000 1.062 27 S CB 0.454 63.706 63.200 0.087 0.000 0.865 27 S HN 0.771 nan 8.310 nan 0.000 0.498 28 V N 2.302 122.276 119.914 0.100 0.000 3.159 28 V HA 0.277 4.397 4.120 -0.000 0.000 0.333 28 V C 0.966 176.849 176.094 -0.351 0.000 1.424 28 V CA 0.518 62.841 62.300 0.039 0.000 1.125 28 V CB -1.315 30.513 31.823 0.007 0.000 1.075 28 V HN 1.239 nan 8.190 nan 0.000 0.482 29 T N -0.047 114.270 114.554 -0.395 0.000 13.732 29 T HA -0.435 3.915 4.350 -0.000 0.000 0.419 29 T C 1.303 175.901 174.700 -0.169 0.000 1.441 29 T CA 3.091 64.923 62.100 -0.447 0.000 2.344 29 T CB -2.370 65.912 68.868 -0.977 0.000 2.781 29 T HN 1.923 nan 8.240 nan 0.000 0.464 30 S N 0.493 116.039 115.700 -0.258 0.000 2.578 30 S HA 0.381 4.851 4.470 -0.000 0.000 0.231 30 S C 0.819 175.335 174.600 -0.139 0.000 0.994 30 S CA -0.579 57.587 58.200 -0.057 0.000 0.956 30 S CB 0.348 63.511 63.200 -0.062 0.000 0.870 30 S HN 0.698 nan 8.310 nan 0.000 0.494 31 R N 1.666 122.030 120.500 -0.225 0.000 4.680 31 R HA 0.415 4.755 4.340 -0.000 0.000 0.222 31 R C -0.565 175.317 176.300 -0.696 0.000 1.803 31 R CA 0.004 55.958 56.100 -0.243 0.000 1.560 31 R CB -0.990 29.358 30.300 0.081 0.000 1.412 31 R HN 0.431 nan 8.270 nan 0.000 0.815 32 M N 0.520 119.566 119.600 -0.923 0.000 2.294 32 M HA 0.290 4.770 4.480 -0.000 0.000 0.335 32 M C -1.083 174.611 176.300 -1.011 0.000 1.079 32 M CA -0.670 53.952 55.300 -1.131 0.000 0.982 32 M CB 1.045 32.707 32.600 -1.563 0.000 1.651 32 M HN 0.384 nan 8.290 nan 0.000 0.437 33 H N 1.953 120.792 119.070 -0.385 0.000 2.834 33 H HA 0.728 5.284 4.556 0.000 0.000 0.369 33 H C -1.781 173.312 175.328 -0.392 0.000 1.174 33 H CA -0.532 55.373 56.048 -0.237 0.000 1.165 33 H CB 1.369 31.030 29.762 -0.168 0.000 1.820 33 H HN 0.717 nan 8.280 nan 0.000 0.558 34 W N 0.729 121.986 121.300 -0.071 0.000 2.915 34 W HA 0.514 5.173 4.660 -0.001 0.000 0.337 34 W C -1.408 175.005 176.519 -0.176 0.000 1.102 34 W CA -0.584 56.767 57.345 0.011 0.000 1.224 34 W CB 1.218 30.742 29.460 0.106 0.000 1.416 34 W HN 0.437 nan 8.180 nan 0.000 0.503 35 Y N 0.871 121.506 120.300 0.558 0.000 2.536 35 Y HA 0.420 4.970 4.550 -0.001 0.000 0.347 35 Y C -0.153 175.967 175.900 0.367 0.000 1.000 35 Y CA -1.380 56.956 58.100 0.394 0.000 1.051 35 Y CB 2.273 40.933 38.460 0.334 0.000 1.259 35 Y HN 0.300 nan 8.280 nan 0.000 0.468 36 Q N 2.567 122.555 119.800 0.313 0.000 2.331 36 Q HA 0.369 4.709 4.340 -0.000 0.000 0.267 36 Q C -1.534 174.476 176.000 0.017 0.000 1.006 36 Q CA -0.841 54.937 55.803 -0.042 0.000 0.818 36 Q CB 1.802 30.492 28.738 -0.080 0.000 1.276 36 Q HN 0.803 nan 8.270 nan 0.000 0.450 37 Q N 4.053 123.825 119.800 -0.047 0.000 2.347 37 Q HA 0.339 4.679 4.340 -0.000 0.000 0.265 37 Q C -1.397 174.584 176.000 -0.033 0.000 1.024 37 Q CA -0.494 55.331 55.803 0.037 0.000 0.731 37 Q CB 1.313 30.164 28.738 0.188 0.000 1.245 37 Q HN 0.512 nan 8.270 nan 0.000 0.472 38 K N 3.747 124.131 120.400 -0.027 0.000 2.118 38 K HA 0.393 4.713 4.320 -0.000 0.000 0.264 38 K C -2.446 174.154 176.600 -0.000 0.000 1.000 38 K CA -1.855 54.419 56.287 -0.021 0.000 0.929 38 K CB 0.679 33.172 32.500 -0.011 0.000 1.021 38 K HN 0.428 nan 8.250 nan 0.000 0.463 39 P HA -0.127 nan 4.420 nan 0.000 0.261 39 P C 0.513 177.818 177.300 0.008 0.000 1.173 39 P CA 1.161 64.269 63.100 0.013 0.000 0.760 39 P CB 0.316 32.025 31.700 0.014 0.000 0.783 40 G N 1.672 110.478 108.800 0.009 0.000 2.189 40 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.267 40 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.267 40 G C 0.149 175.049 174.900 -0.001 0.000 0.975 40 G CA 0.030 45.132 45.100 0.003 0.000 0.644 40 G HN 0.584 nan 8.290 nan 0.000 0.537 41 Q N -0.564 119.237 119.800 0.000 0.000 2.240 41 Q HA 0.592 4.932 4.340 -0.000 0.000 0.260 41 Q C -0.040 175.956 176.000 -0.008 0.000 1.018 41 Q CA -0.920 54.882 55.803 -0.003 0.000 0.898 41 Q CB 0.947 29.685 28.738 0.001 0.000 1.301 41 Q HN 0.253 nan 8.270 nan 0.000 0.469 42 Q N 0.746 120.538 119.800 -0.013 0.000 2.260 42 Q HA 0.379 4.719 4.340 -0.000 0.000 0.238 42 Q C -2.225 173.769 176.000 -0.010 0.000 0.948 42 Q CA -1.791 53.993 55.803 -0.031 0.000 0.895 42 Q CB 0.430 29.146 28.738 -0.036 0.000 1.218 42 Q HN 0.347 nan 8.270 nan 0.000 0.470 43 P HA 0.057 nan 4.420 nan 0.000 0.269 43 P C -0.762 176.614 177.300 0.127 0.000 1.209 43 P CA 0.179 63.304 63.100 0.041 0.000 0.776 43 P CB 0.472 32.100 31.700 -0.120 0.000 0.876 44 K N 3.094 123.619 120.400 0.208 0.000 2.345 44 K HA 0.401 4.721 4.320 -0.000 0.000 0.255 44 K C -0.991 175.769 176.600 0.267 0.000 0.934 44 K CA -0.993 55.407 56.287 0.189 0.000 0.801 44 K CB 0.896 33.441 32.500 0.076 0.000 1.137 44 K HN 0.230 nan 8.250 nan 0.000 0.424 45 L N 5.554 126.905 121.223 0.215 0.000 2.462 45 L HA 0.122 4.462 4.340 -0.000 0.000 0.272 45 L C 0.017 176.881 176.870 -0.010 0.000 1.166 45 L CA 0.558 55.401 54.840 0.005 0.000 0.880 45 L CB 0.436 42.487 42.059 -0.013 0.000 1.142 45 L HN 0.908 nan 8.230 nan 0.000 0.473 46 L N 5.125 126.336 121.223 -0.020 0.000 2.445 46 L HA 0.324 4.664 4.340 -0.000 0.000 0.207 46 L C -0.124 176.786 176.870 0.066 0.000 1.053 46 L CA 0.034 54.865 54.840 -0.015 0.000 0.841 46 L CB 0.272 42.333 42.059 0.004 0.000 1.074 46 L HN 0.435 nan 8.230 nan 0.000 0.479 47 I N -0.300 120.358 120.570 0.145 0.000 2.656 47 I HA 0.267 4.437 4.170 -0.000 0.000 0.292 47 I C -1.234 175.044 176.117 0.269 0.000 1.144 47 I CA -0.604 60.809 61.300 0.187 0.000 1.038 47 I CB 1.912 40.057 38.000 0.241 0.000 1.244 47 I HN 0.008 nan 8.210 nan 0.000 0.420 48 Y N 2.697 123.083 120.300 0.143 0.000 2.536 48 Y HA 0.582 5.132 4.550 0.000 0.000 0.347 48 Y C 0.241 176.291 175.900 0.249 0.000 1.000 48 Y CA -1.393 56.854 58.100 0.245 0.000 1.051 48 Y CB 1.337 39.837 38.460 0.067 0.000 1.259 48 Y HN 0.549 nan 8.280 nan 0.000 0.468 49 K N 2.416 123.074 120.400 0.430 0.000 3.278 49 K HA -0.250 4.070 4.320 -0.000 0.000 0.270 49 K C 0.863 177.465 176.600 0.002 0.000 0.955 49 K CA 0.697 57.057 56.287 0.123 0.000 0.723 49 K CB -1.556 31.031 32.500 0.145 0.000 1.382 49 K HN 1.476 nan 8.250 nan 0.000 0.461 50 A N -1.156 121.667 122.820 0.006 0.000 2.617 50 A HA -0.384 3.936 4.320 -0.000 0.000 0.236 50 A C 1.273 178.942 177.584 0.142 0.000 0.514 50 A CA 2.795 54.918 52.037 0.144 0.000 1.126 50 A CB -1.797 17.354 19.000 0.251 0.000 1.393 50 A HN 1.295 nan 8.150 nan 0.000 0.693 51 S N -1.433 114.275 115.700 0.014 0.000 2.993 51 S HA 0.305 4.775 4.470 -0.000 0.000 0.257 51 S C -0.280 174.246 174.600 -0.122 0.000 0.997 51 S CA 0.127 58.314 58.200 -0.023 0.000 1.191 51 S CB -0.185 63.009 63.200 -0.009 0.000 1.143 51 S HN 0.624 nan 8.310 nan 0.000 0.655 52 N N 2.142 120.662 118.700 -0.299 0.000 2.426 52 N HA 0.367 5.107 4.740 -0.000 0.000 0.275 52 N C -1.182 174.127 175.510 -0.335 0.000 1.019 52 N CA -0.470 52.294 53.050 -0.477 0.000 0.941 52 N CB 1.820 39.652 38.487 -1.092 0.000 1.123 52 N HN 0.253 nan 8.380 nan 0.000 0.486 53 L N 2.348 123.510 121.223 -0.103 0.000 2.360 53 L HA 0.281 4.621 4.340 -0.000 0.000 0.276 53 L C 0.395 177.362 176.870 0.162 0.000 1.121 53 L CA -0.185 54.675 54.840 0.034 0.000 0.845 53 L CB 0.305 42.392 42.059 0.048 0.000 1.143 53 L HN 0.601 nan 8.230 nan 0.000 0.452 54 A N 3.627 126.569 122.820 0.203 0.000 2.366 54 A HA 0.457 4.777 4.320 -0.000 0.000 0.249 54 A C 0.366 178.021 177.584 0.118 0.000 1.084 54 A CA 0.115 52.289 52.037 0.229 0.000 0.794 54 A CB -0.084 18.993 19.000 0.129 0.000 1.034 54 A HN 0.938 nan 8.150 nan 0.000 0.491 55 S N 0.663 116.415 115.700 0.088 0.000 2.549 55 S HA 0.438 4.908 4.470 -0.000 0.000 0.286 55 S C 1.093 175.711 174.600 0.030 0.000 1.314 55 S CA 0.271 58.504 58.200 0.054 0.000 1.062 55 S CB 0.483 63.703 63.200 0.034 0.000 0.865 55 S HN 2.582 nan 8.310 nan 0.000 0.498 56 G N 1.219 110.036 108.800 0.028 0.000 2.157 56 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.248 56 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.248 56 G C -0.072 174.831 174.900 0.005 0.000 0.979 56 G CA -0.025 45.085 45.100 0.016 0.000 0.650 56 G HN 1.224 nan 8.290 nan 0.000 0.529 57 V N 1.590 121.506 119.914 0.004 0.000 2.435 57 V HA 0.517 4.637 4.120 -0.000 0.000 0.290 57 V C -1.562 174.566 176.094 0.056 0.000 1.030 57 V CA -1.715 60.564 62.300 -0.035 0.000 0.881 57 V CB 1.777 33.534 31.823 -0.110 0.000 0.983 57 V HN 0.113 nan 8.190 nan 0.000 0.445 58 P HA 0.094 nan 4.420 nan 0.000 0.267 58 P C 0.488 177.936 177.300 0.247 0.000 1.200 58 P CA -0.063 63.162 63.100 0.208 0.000 0.772 58 P CB 0.655 32.523 31.700 0.280 0.000 0.855 59 A N 3.182 126.083 122.820 0.135 0.000 2.248 59 A HA -0.148 4.172 4.320 -0.000 0.000 0.210 59 A C 1.803 179.419 177.584 0.054 0.000 1.174 59 A CA 0.849 52.940 52.037 0.090 0.000 0.750 59 A CB -0.745 18.281 19.000 0.043 0.000 0.780 59 A HN 0.486 nan 8.150 nan 0.000 0.478 60 R N -1.357 119.171 120.500 0.046 0.000 2.189 60 R HA -0.016 4.324 4.340 -0.000 0.000 0.223 60 R C -0.524 175.596 176.300 -0.299 0.000 1.092 60 R CA 0.489 56.493 56.100 -0.161 0.000 0.989 60 R CB -0.196 29.935 30.300 -0.281 0.000 0.876 60 R HN 0.522 nan 8.270 nan 0.000 0.457 61 F N 0.728 120.650 119.950 -0.046 0.000 2.408 61 F HA 0.219 4.746 4.527 0.000 0.000 0.344 61 F C 0.668 176.421 175.800 -0.077 0.000 1.112 61 F CA -0.436 57.521 58.000 -0.071 0.000 1.096 61 F CB 1.579 40.558 39.000 -0.035 0.000 1.129 61 F HN -0.101 nan 8.300 nan 0.000 0.486 62 S N 1.383 117.103 115.700 0.032 0.000 2.625 62 S HA 0.962 5.431 4.470 -0.000 0.000 0.271 62 S C -0.828 173.723 174.600 -0.081 0.000 1.161 62 S CA -0.648 57.542 58.200 -0.015 0.000 0.820 62 S CB 1.821 64.997 63.200 -0.040 0.000 1.137 62 S HN 1.043 nan 8.310 nan 0.000 0.470 63 G N -0.088 108.682 108.800 -0.051 0.000 2.692 63 G HA2 0.776 4.736 3.960 -0.000 0.000 0.291 63 G HA3 0.776 4.736 3.960 -0.000 0.000 0.291 63 G C -0.980 173.944 174.900 0.039 0.000 1.423 63 G CA -0.168 44.906 45.100 -0.043 0.000 0.843 63 G HN 1.814 nan 8.290 nan 0.000 0.486 64 S N -1.458 114.304 115.700 0.103 0.000 2.643 64 S HA 0.977 5.447 4.470 -0.000 0.000 0.270 64 S C -0.017 174.659 174.600 0.127 0.000 1.166 64 S CA 0.154 58.411 58.200 0.095 0.000 0.815 64 S CB 1.506 64.713 63.200 0.013 0.000 1.139 64 S HN 2.780 nan 8.310 nan 0.000 0.472 65 G N -0.108 108.682 108.800 -0.017 0.000 2.408 65 G HA2 0.473 4.433 3.960 -0.000 0.000 0.682 65 G HA3 0.473 4.433 3.960 -0.000 0.000 0.682 65 G C -0.596 174.040 174.900 -0.439 0.000 1.303 65 G CA 0.223 45.134 45.100 -0.314 0.000 0.966 65 G HN 2.402 nan 8.290 nan 0.000 0.560 66 S N -1.600 113.582 115.700 -0.863 0.000 2.615 66 S HA 0.936 5.405 4.470 -0.000 0.000 0.268 66 S C 1.179 175.485 174.600 -0.490 0.000 1.146 66 S CA 0.696 58.614 58.200 -0.471 0.000 0.818 66 S CB 1.202 64.287 63.200 -0.192 0.000 1.111 66 S HN 3.076 nan 8.310 nan 0.000 0.465 67 G N 1.564 110.307 108.800 -0.095 0.000 2.675 67 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.312 67 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.312 67 G C 0.961 175.926 174.900 0.108 0.000 1.186 67 G CA 1.857 46.937 45.100 -0.033 0.000 0.965 67 G HN 2.311 nan 8.290 nan 0.000 0.548 68 T N -2.263 112.294 114.554 0.005 0.000 3.003 68 T HA 0.401 4.750 4.350 -0.000 0.000 0.261 68 T C 0.068 174.822 174.700 0.090 0.000 1.003 68 T CA 1.051 63.233 62.100 0.137 0.000 0.917 68 T CB 0.533 69.445 68.868 0.074 0.000 1.084 68 T HN 0.482 nan 8.240 nan 0.000 0.522 69 D N 1.170 121.407 120.400 -0.271 0.000 2.425 69 D HA 0.544 5.184 4.640 -0.000 0.000 0.240 69 D C -1.251 174.697 176.300 -0.587 0.000 1.080 69 D CA -0.246 53.611 54.000 -0.239 0.000 0.836 69 D CB 1.424 42.121 40.800 -0.172 0.000 1.125 69 D HN 0.224 nan 8.370 nan 0.000 0.525 70 F N 0.137 120.144 119.950 0.095 0.000 2.629 70 F HA 0.528 5.054 4.527 -0.000 0.000 0.316 70 F C 0.544 176.499 175.800 0.260 0.000 1.081 70 F CA -0.739 57.362 58.000 0.169 0.000 0.954 70 F CB 2.152 41.281 39.000 0.214 0.000 1.337 70 F HN 0.065 nan 8.300 nan 0.000 0.474 71 T N -0.290 114.526 114.554 0.438 0.000 2.894 71 T HA 0.709 5.058 4.350 -0.000 0.000 0.309 71 T C -1.857 172.793 174.700 -0.084 0.000 1.208 71 T CA -0.728 61.498 62.100 0.210 0.000 1.016 71 T CB 1.847 70.742 68.868 0.046 0.000 1.192 71 T HN 0.681 nan 8.240 nan 0.000 0.491 72 L N 1.305 122.179 121.223 -0.582 0.000 2.346 72 L HA 0.834 5.174 4.340 -0.000 0.000 0.276 72 L C -0.747 175.820 176.870 -0.505 0.000 1.006 72 L CA 0.071 54.347 54.840 -0.939 0.000 0.817 72 L CB 2.182 43.157 42.059 -1.806 0.000 1.272 72 L HN 0.973 nan 8.230 nan 0.000 0.421 73 T N 6.218 120.558 114.554 -0.357 0.000 2.848 73 T HA 0.617 4.967 4.350 -0.000 0.000 0.285 73 T C -0.545 173.969 174.700 -0.310 0.000 0.995 73 T CA -0.180 61.752 62.100 -0.281 0.000 0.970 73 T CB 0.970 69.723 68.868 -0.191 0.000 0.976 73 T HN 0.439 nan 8.240 nan 0.000 0.441 74 I N 3.126 123.477 120.570 -0.366 0.000 2.389 74 I HA 0.534 4.703 4.170 -0.000 0.000 0.288 74 I C -0.790 175.115 176.117 -0.354 0.000 0.999 74 I CA -0.601 60.395 61.300 -0.506 0.000 1.129 74 I CB 1.645 39.280 38.000 -0.609 0.000 1.288 74 I HN 0.520 nan 8.210 nan 0.000 0.444 75 D N 8.517 128.722 120.400 -0.326 0.000 2.548 75 D HA 0.306 4.946 4.640 -0.000 0.000 0.214 75 D C -2.787 173.403 176.300 -0.183 0.000 1.345 75 D CA -0.887 52.985 54.000 -0.213 0.000 0.945 75 D CB 2.371 43.075 40.800 -0.161 0.000 1.499 75 D HN 0.161 nan 8.370 nan 0.000 0.579 76 P HA 0.322 nan 4.420 nan 0.000 0.286 76 P C -0.332 176.856 177.300 -0.185 0.000 1.261 76 P CA -0.674 62.337 63.100 -0.148 0.000 0.821 76 P CB 1.724 33.364 31.700 -0.099 0.000 1.013 77 V N 2.158 121.971 119.914 -0.169 0.000 2.881 77 V HA 0.288 4.407 4.120 -0.000 0.000 0.303 77 V C 0.176 176.213 176.094 -0.095 0.000 1.070 77 V CA 0.047 62.251 62.300 -0.160 0.000 1.074 77 V CB 0.678 32.422 31.823 -0.132 0.000 1.012 77 V HN 0.864 nan 8.190 nan 0.000 0.482 78 E N 4.161 124.326 120.200 -0.059 0.000 2.392 78 E HA 0.677 5.027 4.350 -0.000 0.000 0.269 78 E C 0.575 177.168 176.600 -0.012 0.000 0.924 78 E CA -0.324 56.057 56.400 -0.031 0.000 0.784 78 E CB 1.774 31.465 29.700 -0.015 0.000 1.292 78 E HN 0.696 nan 8.360 nan 0.000 0.447 79 A N 1.246 124.051 122.820 -0.025 0.000 1.927 79 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 79 A C 1.730 179.311 177.584 -0.004 0.000 1.185 79 A CA 2.401 54.418 52.037 -0.034 0.000 0.639 79 A CB -1.027 17.941 19.000 -0.053 0.000 0.820 79 A HN 0.776 nan 8.150 nan 0.000 0.451 80 D N -0.212 120.200 120.400 0.019 0.000 2.351 80 D HA -0.094 4.546 4.640 -0.000 0.000 0.216 80 D C 0.669 177.026 176.300 0.096 0.000 0.968 80 D CA 0.963 54.991 54.000 0.046 0.000 0.899 80 D CB -0.238 40.595 40.800 0.056 0.000 0.907 80 D HN 0.419 nan 8.370 nan 0.000 0.514 81 D N -0.666 119.808 120.400 0.122 0.000 2.349 81 D HA -0.053 4.587 4.640 -0.000 0.000 0.224 81 D C 0.437 176.878 176.300 0.234 0.000 1.029 81 D CA 0.286 54.424 54.000 0.230 0.000 0.879 81 D CB -0.327 40.600 40.800 0.212 0.000 0.906 81 D HN 0.089 nan 8.370 nan 0.000 0.528 82 T N 0.401 115.029 114.554 0.123 0.000 2.829 82 T HA 0.383 4.733 4.350 -0.000 0.000 0.293 82 T C -0.141 174.607 174.700 0.080 0.000 0.970 82 T CA 0.109 62.272 62.100 0.105 0.000 1.168 82 T CB 0.120 69.007 68.868 0.032 0.000 0.911 82 T HN 0.202 nan 8.240 nan 0.000 0.535 83 A N 4.783 127.651 122.820 0.080 0.000 2.375 83 A HA 0.566 4.886 4.320 -0.000 0.000 0.299 83 A C -1.634 175.886 177.584 -0.106 0.000 1.044 83 A CA -0.868 51.126 52.037 -0.072 0.000 0.585 83 A CB 0.500 19.350 19.000 -0.251 0.000 1.438 83 A HN 0.754 nan 8.150 nan 0.000 0.574 84 I N 0.482 120.911 120.570 -0.235 0.000 2.404 84 I HA 0.503 4.673 4.170 -0.000 0.000 0.293 84 I C -1.398 174.462 176.117 -0.429 0.000 0.992 84 I CA -0.434 60.715 61.300 -0.252 0.000 1.149 84 I CB 1.508 39.334 38.000 -0.290 0.000 1.315 84 I HN 0.578 nan 8.210 nan 0.000 0.446 85 Y N 5.387 125.623 120.300 -0.106 0.000 2.352 85 Y HA 0.547 5.096 4.550 -0.000 0.000 0.339 85 Y C -0.579 175.369 175.900 0.080 0.000 0.992 85 Y CA -0.574 57.599 58.100 0.122 0.000 1.100 85 Y CB 1.402 39.994 38.460 0.219 0.000 1.192 85 Y HN 0.282 nan 8.280 nan 0.000 0.458 86 F N 2.013 122.274 119.950 0.519 0.000 2.532 86 F HA 0.596 5.123 4.527 -0.000 0.000 0.321 86 F C -0.035 175.977 175.800 0.354 0.000 1.089 86 F CA -1.198 57.052 58.000 0.417 0.000 0.926 86 F CB 1.156 40.373 39.000 0.361 0.000 1.168 86 F HN 0.504 nan 8.300 nan 0.000 0.459 87 c N 1.408 120.086 118.600 0.131 0.000 2.351 87 c HA 0.833 5.402 4.570 -0.000 0.000 0.359 87 c C -0.554 173.453 174.090 -0.138 0.000 1.193 87 c CA -0.640 55.344 56.329 -0.575 0.000 2.270 87 c CB 1.387 43.191 42.510 -1.176 0.000 2.369 87 c HN 0.870 nan 8.230 nan 0.000 0.553 88 Q N 1.309 120.934 119.800 -0.291 0.000 2.320 88 Q HA 0.460 4.800 4.340 -0.000 0.000 0.272 88 Q C -1.707 174.101 176.000 -0.319 0.000 1.023 88 Q CA -0.031 55.604 55.803 -0.279 0.000 0.855 88 Q CB 2.381 30.985 28.738 -0.224 0.000 1.367 88 Q HN 0.999 nan 8.270 nan 0.000 0.406 89 Q N 0.588 120.211 119.800 -0.295 0.000 2.301 89 Q HA 0.631 4.971 4.340 -0.000 0.000 0.267 89 Q C -0.440 175.518 176.000 -0.070 0.000 1.035 89 Q CA -0.347 55.312 55.803 -0.241 0.000 0.856 89 Q CB 1.955 30.573 28.738 -0.200 0.000 1.337 89 Q HN 0.559 nan 8.270 nan 0.000 0.450 90 S N 0.289 116.028 115.700 0.066 0.000 2.733 90 S HA 0.075 4.545 4.470 -0.000 0.000 0.247 90 S C 0.365 175.082 174.600 0.196 0.000 1.043 90 S CA -0.695 57.590 58.200 0.143 0.000 1.066 90 S CB -0.391 62.961 63.200 0.254 0.000 1.045 90 S HN 0.763 nan 8.310 nan 0.000 0.586 91 W N 2.969 124.250 121.300 -0.032 0.000 2.418 91 W HA 0.152 4.811 4.660 -0.001 0.000 0.292 91 W C -0.645 175.866 176.519 -0.015 0.000 1.213 91 W CA 0.379 57.714 57.345 -0.016 0.000 1.283 91 W CB 0.111 29.560 29.460 -0.019 0.000 1.119 91 W HN 0.272 nan 8.180 nan 0.000 0.542 92 N N -0.421 118.299 118.700 0.034 0.000 2.362 92 N HA 0.334 5.074 4.740 -0.000 0.000 0.299 92 N C -0.306 175.169 175.510 -0.058 0.000 1.170 92 N CA -0.291 52.713 53.050 -0.077 0.000 0.825 92 N CB 1.434 39.917 38.487 -0.006 0.000 1.299 92 N HN -0.178 nan 8.380 nan 0.000 0.502 93 G N 0.613 109.368 108.800 -0.075 0.000 2.371 93 G HA2 0.547 4.507 3.960 -0.000 0.000 0.326 93 G HA3 0.547 4.507 3.960 -0.000 0.000 0.326 93 G C -2.164 172.715 174.900 -0.035 0.000 1.127 93 G CA -0.805 44.263 45.100 -0.054 0.000 0.885 93 G HN 0.344 nan 8.290 nan 0.000 0.477 94 P HA 0.292 nan 4.420 nan 0.000 0.276 94 P C 0.026 177.307 177.300 -0.032 0.000 1.252 94 P CA -0.592 62.494 63.100 -0.024 0.000 0.802 94 P CB 1.359 33.054 31.700 -0.009 0.000 1.035 95 L N 0.997 122.193 121.223 -0.045 0.000 2.490 95 L HA 0.199 4.539 4.340 -0.000 0.000 0.274 95 L C 1.146 177.950 176.870 -0.109 0.000 1.201 95 L CA 0.460 55.243 54.840 -0.094 0.000 0.869 95 L CB -0.019 41.966 42.059 -0.124 0.000 1.123 95 L HN 0.596 nan 8.230 nan 0.000 0.484 96 T N -0.864 113.588 114.554 -0.171 0.000 2.906 96 T HA 0.693 5.043 4.350 -0.000 0.000 0.295 96 T C -0.718 173.843 174.700 -0.231 0.000 1.075 96 T CA -0.755 61.288 62.100 -0.096 0.000 1.005 96 T CB 1.679 70.540 68.868 -0.012 0.000 1.136 96 T HN 0.171 nan 8.240 nan 0.000 0.498 97 F N -0.145 119.797 119.950 -0.013 0.000 2.561 97 F HA 0.705 5.232 4.527 -0.001 0.000 0.321 97 F C 1.162 176.997 175.800 0.058 0.000 1.065 97 F CA -0.753 57.251 58.000 0.007 0.000 0.934 97 F CB 1.926 40.897 39.000 -0.049 0.000 1.215 97 F HN 1.018 nan 8.300 nan 0.000 0.471 98 G N 0.039 109.023 108.800 0.307 0.000 2.616 98 G HA2 0.409 4.369 3.960 -0.000 0.000 0.268 98 G HA3 0.409 4.369 3.960 -0.000 0.000 0.268 98 G C 0.572 175.680 174.900 0.346 0.000 1.213 98 G CA -0.144 45.098 45.100 0.236 0.000 0.926 98 G HN 0.890 nan 8.290 nan 0.000 0.523 99 A N -0.877 122.089 122.820 0.242 0.000 2.209 99 A HA 0.516 4.836 4.320 -0.000 0.000 0.212 99 A C 1.459 179.160 177.584 0.195 0.000 1.158 99 A CA 1.388 53.566 52.037 0.234 0.000 0.742 99 A CB -0.889 18.194 19.000 0.139 0.000 0.790 99 A HN 2.553 nan 8.150 nan 0.000 0.472 100 G N -2.214 106.641 108.800 0.093 0.000 2.788 100 G HA2 0.084 4.044 3.960 -0.000 0.000 0.686 100 G HA3 0.084 4.044 3.960 -0.000 0.000 0.686 100 G C -0.502 174.313 174.900 -0.142 0.000 1.147 100 G CA -0.358 44.524 45.100 -0.363 0.000 0.755 100 G HN 0.589 nan 8.290 nan 0.000 0.634 101 T N 2.282 116.785 114.554 -0.085 0.000 2.791 101 T HA 0.493 4.842 4.350 -0.000 0.000 0.288 101 T C 0.386 175.131 174.700 0.074 0.000 0.999 101 T CA -0.521 61.613 62.100 0.056 0.000 0.952 101 T CB 1.410 70.376 68.868 0.163 0.000 0.938 101 T HN 0.709 nan 8.240 nan 0.000 0.444 102 K N 3.493 123.925 120.400 0.052 0.000 2.297 102 K HA 0.419 4.739 4.320 -0.000 0.000 0.286 102 K C -0.695 175.985 176.600 0.134 0.000 1.053 102 K CA -0.727 55.608 56.287 0.079 0.000 0.940 102 K CB 0.397 32.931 32.500 0.057 0.000 1.019 102 K HN 0.335 nan 8.250 nan 0.000 0.475 103 L N 4.460 125.798 121.223 0.192 0.000 2.265 103 L HA 0.324 4.664 4.340 -0.000 0.000 0.289 103 L C -0.741 176.223 176.870 0.156 0.000 1.033 103 L CA 0.053 55.002 54.840 0.183 0.000 0.814 103 L CB 1.284 43.502 42.059 0.265 0.000 1.203 103 L HN 0.736 nan 8.230 nan 0.000 0.423 104 E N 5.220 125.506 120.200 0.142 0.000 2.191 104 E HA 0.345 4.695 4.350 -0.000 0.000 0.278 104 E C -1.490 175.182 176.600 0.119 0.000 0.972 104 E CA -0.831 55.670 56.400 0.169 0.000 0.804 104 E CB 1.178 31.026 29.700 0.247 0.000 1.110 104 E HN 0.573 nan 8.360 nan 0.000 0.394 105 L N 4.411 125.674 121.223 0.067 0.000 2.275 105 L HA 0.313 4.652 4.340 -0.000 0.000 0.288 105 L C 0.270 177.092 176.870 -0.080 0.000 1.046 105 L CA -0.229 54.603 54.840 -0.012 0.000 0.805 105 L CB 1.176 43.200 42.059 -0.058 0.000 1.193 105 L HN 0.669 nan 8.230 nan 0.000 0.426 106 K N 4.681 125.043 120.400 -0.064 0.000 2.237 106 K HA 0.463 4.783 4.320 -0.000 0.000 0.270 106 K C -0.245 176.152 176.600 -0.338 0.000 1.015 106 K CA -0.372 55.833 56.287 -0.136 0.000 0.949 106 K CB 1.020 33.544 32.500 0.041 0.000 0.976 106 K HN 0.760 nan 8.250 nan 0.000 0.472 107 R N 1.339 121.463 120.500 -0.627 0.000 2.810 107 R HA 0.606 4.946 4.340 -0.000 0.000 0.266 107 R C -1.345 174.833 176.300 -0.202 0.000 1.061 107 R CA -1.087 54.766 56.100 -0.411 0.000 0.943 107 R CB 0.674 30.684 30.300 -0.483 0.000 1.237 107 R HN 0.498 nan 8.270 nan 0.000 0.459 108 A N 0.992 123.774 122.820 -0.064 0.000 2.445 108 A HA 0.182 4.502 4.320 -0.000 0.000 0.242 108 A C -0.531 177.158 177.584 0.175 0.000 1.075 108 A CA -0.198 51.874 52.037 0.058 0.000 0.777 108 A CB -0.134 18.888 19.000 0.036 0.000 1.013 108 A HN 0.670 nan 8.150 nan 0.000 0.493 109 D N 0.587 121.126 120.400 0.232 0.000 2.488 109 D HA 0.388 5.028 4.640 -0.000 0.000 0.238 109 D C 0.131 176.582 176.300 0.253 0.000 1.138 109 D CA 1.468 55.650 54.000 0.303 0.000 0.873 109 D CB 0.786 41.711 40.800 0.208 0.000 1.183 109 D HN 0.722 nan 8.370 nan 0.000 0.458 110 A N 1.229 124.242 122.820 0.321 0.000 2.381 110 A HA 0.657 4.977 4.320 -0.000 0.000 0.299 110 A C -0.349 177.369 177.584 0.223 0.000 1.049 110 A CA -0.732 51.441 52.037 0.226 0.000 0.715 110 A CB 1.476 20.591 19.000 0.191 0.000 1.222 110 A HN 0.544 nan 8.150 nan 0.000 0.428 111 A N 4.129 127.035 122.820 0.143 0.000 2.388 111 A HA 0.707 5.027 4.320 -0.000 0.000 0.257 111 A C -2.165 175.436 177.584 0.028 0.000 1.095 111 A CA -1.307 50.772 52.037 0.070 0.000 0.791 111 A CB -0.267 18.774 19.000 0.069 0.000 1.029 111 A HN 0.622 nan 8.150 nan 0.000 0.489 112 P HA 0.166 nan 4.420 nan 0.000 0.275 112 P C -0.446 176.860 177.300 0.011 0.000 1.228 112 P CA 0.073 63.177 63.100 0.007 0.000 0.786 112 P CB 0.691 32.273 31.700 -0.196 0.000 0.927 113 T N 2.059 116.646 114.554 0.054 0.000 2.733 113 T HA 0.284 4.633 4.350 -0.000 0.000 0.294 113 T C 0.108 174.820 174.700 0.021 0.000 0.956 113 T CA -0.286 61.833 62.100 0.032 0.000 0.987 113 T CB 0.265 69.162 68.868 0.049 0.000 0.920 113 T HN 0.086 nan 8.240 nan 0.000 0.470 114 V N 3.897 123.800 119.914 -0.019 0.000 2.439 114 V HA 0.591 4.711 4.120 -0.000 0.000 0.282 114 V C 0.103 176.155 176.094 -0.071 0.000 1.039 114 V CA -0.549 61.722 62.300 -0.048 0.000 0.913 114 V CB 1.604 33.375 31.823 -0.086 0.000 0.983 114 V HN 0.934 nan 8.190 nan 0.000 0.460 115 S N 4.915 120.556 115.700 -0.097 0.000 2.548 115 S HA 0.664 5.134 4.470 -0.000 0.000 0.276 115 S C -0.725 173.645 174.600 -0.384 0.000 1.129 115 S CA -0.414 57.629 58.200 -0.262 0.000 0.931 115 S CB 1.957 65.003 63.200 -0.257 0.000 1.068 115 S HN 0.685 nan 8.310 nan 0.000 0.480 116 I N 2.773 123.050 120.570 -0.489 0.000 2.530 116 I HA 0.686 4.856 4.170 -0.000 0.000 0.297 116 I C -1.908 173.891 176.117 -0.529 0.000 1.011 116 I CA -1.035 60.109 61.300 -0.261 0.000 1.107 116 I CB 0.896 38.947 38.000 0.085 0.000 1.285 116 I HN 0.566 nan 8.210 nan 0.000 0.436 117 F N 6.942 126.983 119.950 0.152 0.000 2.547 117 F HA 0.571 5.098 4.527 -0.000 0.000 0.316 117 F C -2.348 173.333 175.800 -0.198 0.000 1.121 117 F CA -2.227 55.742 58.000 -0.051 0.000 0.911 117 F CB 1.375 40.361 39.000 -0.024 0.000 1.179 117 F HN 0.254 nan 8.300 nan 0.000 0.443 118 P HA 0.294 nan 4.420 nan 0.000 0.276 118 P C -2.616 174.508 177.300 -0.294 0.000 1.261 118 P CA -1.425 61.272 63.100 -0.672 0.000 0.800 118 P CB 0.090 31.180 31.700 -1.017 0.000 1.066 119 P HA 0.082 nan 4.420 nan 0.000 0.271 119 P C -0.208 176.965 177.300 -0.211 0.000 1.218 119 P CA -0.029 62.875 63.100 -0.327 0.000 0.780 119 P CB 0.163 31.519 31.700 -0.574 0.000 0.901 120 S N 0.265 115.876 115.700 -0.148 0.000 2.601 120 S HA 0.140 4.610 4.470 -0.000 0.000 0.271 120 S C 1.197 175.752 174.600 -0.074 0.000 1.305 120 S CA -0.225 57.917 58.200 -0.097 0.000 1.022 120 S CB 0.274 63.425 63.200 -0.082 0.000 0.940 120 S HN 0.394 nan 8.310 nan 0.000 0.525 121 T N 1.983 116.511 114.554 -0.044 0.000 2.759 121 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 121 T C 1.472 176.157 174.700 -0.026 0.000 1.042 121 T CA 2.061 64.148 62.100 -0.021 0.000 1.140 121 T CB -0.513 68.350 68.868 -0.009 0.000 0.864 121 T HN 0.792 nan 8.240 nan 0.000 0.455 122 E N 0.992 121.172 120.200 -0.034 0.000 2.077 122 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 122 E C 2.241 178.818 176.600 -0.038 0.000 0.989 122 E CA 0.970 57.350 56.400 -0.032 0.000 0.800 122 E CB -0.174 29.505 29.700 -0.035 0.000 0.746 122 E HN 0.533 nan 8.360 nan 0.000 0.452 123 Q N 0.452 120.220 119.800 -0.054 0.000 2.123 123 Q HA -0.107 4.232 4.340 -0.000 0.000 0.199 123 Q C 2.035 178.004 176.000 -0.052 0.000 0.966 123 Q CA 0.848 56.615 55.803 -0.060 0.000 0.845 123 Q CB -0.029 28.657 28.738 -0.086 0.000 0.907 123 Q HN 0.309 nan 8.270 nan 0.000 0.439 124 L N 0.497 121.689 121.223 -0.051 0.000 2.261 124 L HA -0.168 4.172 4.340 -0.000 0.000 0.216 124 L C 2.397 179.262 176.870 -0.007 0.000 1.114 124 L CA 0.744 55.569 54.840 -0.025 0.000 0.777 124 L CB -0.553 41.507 42.059 0.001 0.000 0.910 124 L HN 0.295 nan 8.230 nan 0.000 0.440 125 A N -0.105 122.708 122.820 -0.012 0.000 2.121 125 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 125 A C 2.306 179.885 177.584 -0.007 0.000 1.154 125 A CA 1.854 53.887 52.037 -0.006 0.000 0.679 125 A CB -0.674 18.320 19.000 -0.009 0.000 0.795 125 A HN 0.519 nan 8.150 nan 0.000 0.458 126 T N -5.137 109.409 114.554 -0.013 0.000 3.081 126 T HA 0.398 4.748 4.350 -0.000 0.000 0.250 126 T C 1.431 176.126 174.700 -0.008 0.000 1.100 126 T CA 1.083 63.176 62.100 -0.013 0.000 1.038 126 T CB 0.159 69.015 68.868 -0.020 0.000 0.962 126 T HN 1.592 nan 8.240 nan 0.000 0.516 127 G N 0.213 109.011 108.800 -0.003 0.000 2.175 127 G HA2 -0.026 3.933 3.960 -0.000 0.000 0.244 127 G HA3 -0.026 3.933 3.960 -0.000 0.000 0.244 127 G C 0.340 175.242 174.900 0.003 0.000 0.982 127 G CA -0.222 44.881 45.100 0.005 0.000 0.641 127 G HN 1.094 nan 8.290 nan 0.000 0.527 128 G N -0.705 108.087 108.800 -0.015 0.000 2.454 128 G HA2 0.924 4.884 3.960 -0.000 0.000 0.329 128 G HA3 0.924 4.884 3.960 -0.000 0.000 0.329 128 G C -0.437 174.424 174.900 -0.065 0.000 1.177 128 G CA 0.093 45.175 45.100 -0.029 0.000 0.951 128 G HN 1.594 nan 8.290 nan 0.000 0.485 129 A N 0.123 122.886 122.820 -0.094 0.000 2.449 129 A HA 0.831 5.151 4.320 -0.000 0.000 0.302 129 A C -0.491 176.976 177.584 -0.195 0.000 1.048 129 A CA -0.560 51.358 52.037 -0.199 0.000 0.708 129 A CB 1.848 20.672 19.000 -0.294 0.000 1.274 129 A HN 0.892 nan 8.150 nan 0.000 0.410 130 S N 0.419 115.984 115.700 -0.225 0.000 2.594 130 S HA 0.596 5.065 4.470 -0.000 0.000 0.296 130 S C -0.768 173.721 174.600 -0.186 0.000 1.124 130 S CA -0.461 57.633 58.200 -0.176 0.000 1.011 130 S CB 1.602 64.737 63.200 -0.109 0.000 1.016 130 S HN 0.753 nan 8.310 nan 0.000 0.485 131 V N 3.415 123.214 119.914 -0.191 0.000 2.435 131 V HA 0.589 4.709 4.120 -0.000 0.000 0.290 131 V C -0.313 175.847 176.094 0.110 0.000 1.030 131 V CA -0.671 61.589 62.300 -0.067 0.000 0.881 131 V CB 1.580 33.320 31.823 -0.139 0.000 0.983 131 V HN 0.652 nan 8.190 nan 0.000 0.445 132 V N 3.598 123.732 119.914 0.367 0.000 2.555 132 V HA 0.478 4.598 4.120 -0.000 0.000 0.302 132 V C -0.318 176.159 176.094 0.639 0.000 1.038 132 V CA -0.459 62.138 62.300 0.494 0.000 0.887 132 V CB 1.854 33.881 31.823 0.339 0.000 0.991 132 V HN 1.031 nan 8.190 nan 0.000 0.434 133 c N 6.821 125.747 118.600 0.544 0.000 2.396 133 c HA 0.740 5.309 4.570 -0.000 0.000 0.321 133 c C -0.614 173.590 174.090 0.190 0.000 1.233 133 c CA -0.542 55.917 56.329 0.218 0.000 1.440 133 c CB -0.135 42.245 42.510 -0.216 0.000 2.110 133 c HN 0.866 nan 8.230 nan 0.000 0.473 134 L N 5.964 127.290 121.223 0.171 0.000 2.334 134 L HA 0.650 4.990 4.340 -0.000 0.000 0.276 134 L C -0.352 176.573 176.870 0.093 0.000 1.014 134 L CA -0.538 54.407 54.840 0.175 0.000 0.815 134 L CB 1.755 43.975 42.059 0.267 0.000 1.268 134 L HN 0.595 nan 8.230 nan 0.000 0.428 135 M N 3.361 123.032 119.600 0.118 0.000 1.999 135 M HA 0.342 4.822 4.480 -0.000 0.000 0.299 135 M C -1.102 175.376 176.300 0.296 0.000 0.900 135 M CA -0.332 55.028 55.300 0.100 0.000 0.904 135 M CB 1.226 33.793 32.600 -0.055 0.000 1.477 135 M HN 0.408 nan 8.290 nan 0.000 0.403 136 N N 1.878 120.714 118.700 0.227 0.000 2.443 136 N HA 0.414 5.154 4.740 -0.000 0.000 0.295 136 N C -0.643 174.979 175.510 0.188 0.000 1.076 136 N CA -0.471 52.702 53.050 0.206 0.000 0.919 136 N CB 1.102 39.665 38.487 0.127 0.000 1.176 136 N HN 0.546 nan 8.380 nan 0.000 0.487 137 N N -0.137 118.610 118.700 0.078 0.000 2.681 137 N HA -0.209 4.531 4.740 -0.000 0.000 0.259 137 N C -1.294 174.264 175.510 0.080 0.000 1.066 137 N CA 0.614 53.670 53.050 0.010 0.000 0.717 137 N CB -1.502 37.003 38.487 0.029 0.000 0.885 137 N HN 0.495 nan 8.380 nan 0.000 0.547 138 F N -1.927 118.058 119.950 0.058 0.000 2.594 138 F HA 0.873 5.400 4.527 -0.000 0.000 0.335 138 F C -0.349 175.598 175.800 0.245 0.000 1.058 138 F CA -1.419 56.593 58.000 0.020 0.000 0.981 138 F CB 1.330 40.168 39.000 -0.269 0.000 1.289 138 F HN 0.010 nan 8.300 nan 0.000 0.490 139 Y N 1.516 122.064 120.300 0.412 0.000 2.474 139 Y HA 0.445 4.995 4.550 -0.000 0.000 0.326 139 Y C -2.957 173.255 175.900 0.520 0.000 1.160 139 Y CA -2.131 56.224 58.100 0.424 0.000 1.056 139 Y CB 2.242 40.824 38.460 0.203 0.000 1.330 139 Y HN 0.531 nan 8.280 nan 0.000 0.447 140 P HA 0.206 nan 4.420 nan 0.000 0.277 140 P C 0.124 177.408 177.300 -0.026 0.000 1.276 140 P CA -0.046 62.562 63.100 -0.820 0.000 0.788 140 P CB 1.166 32.477 31.700 -0.647 0.000 1.114 141 R N -0.326 120.055 120.500 -0.199 0.000 2.092 141 R HA -0.113 4.226 4.340 -0.000 0.000 0.231 141 R C 0.414 176.745 176.300 0.052 0.000 1.119 141 R CA 0.883 56.872 56.100 -0.185 0.000 0.970 141 R CB -0.762 29.136 30.300 -0.670 0.000 0.864 141 R HN 0.505 nan 8.270 nan 0.000 0.440 142 D N 0.517 120.897 120.400 -0.033 0.000 2.472 142 D HA 0.068 4.708 4.640 -0.000 0.000 0.248 142 D C -0.496 175.809 176.300 0.008 0.000 1.174 142 D CA 0.831 54.809 54.000 -0.037 0.000 0.883 142 D CB 0.348 41.095 40.800 -0.088 0.000 1.149 142 D HN 0.222 nan 8.370 nan 0.000 0.488 143 I N 1.586 122.140 120.570 -0.027 0.000 2.947 143 I HA 0.352 4.522 4.170 -0.000 0.000 0.301 143 I C -1.510 174.551 176.117 -0.094 0.000 1.453 143 I CA -0.292 60.958 61.300 -0.084 0.000 0.984 143 I CB 1.588 39.391 38.000 -0.328 0.000 1.333 143 I HN 0.532 nan 8.210 nan 0.000 0.475 144 S N 4.738 120.374 115.700 -0.107 0.000 2.588 144 S HA 0.839 5.308 4.470 -0.000 0.000 0.275 144 S C -1.567 172.965 174.600 -0.114 0.000 1.130 144 S CA -0.701 57.449 58.200 -0.084 0.000 0.855 144 S CB 1.958 65.123 63.200 -0.058 0.000 1.116 144 S HN 0.718 nan 8.310 nan 0.000 0.472 145 V N 0.808 120.662 119.914 -0.100 0.000 2.876 145 V HA 0.854 4.974 4.120 -0.000 0.000 0.312 145 V C -1.456 174.558 176.094 -0.133 0.000 1.085 145 V CA -0.666 61.534 62.300 -0.166 0.000 0.945 145 V CB 1.973 33.673 31.823 -0.206 0.000 1.017 145 V HN 1.147 nan 8.190 nan 0.000 0.428 146 K N 4.982 125.262 120.400 -0.201 0.000 2.565 146 K HA 0.438 4.758 4.320 -0.000 0.000 0.249 146 K C -2.038 174.479 176.600 -0.139 0.000 0.958 146 K CA -0.549 55.682 56.287 -0.093 0.000 0.806 146 K CB 1.446 33.913 32.500 -0.056 0.000 1.194 146 K HN 0.712 nan 8.250 nan 0.000 0.434 147 W N 3.628 124.923 121.300 -0.008 0.000 2.417 147 W HA 0.418 5.077 4.660 -0.000 0.000 0.317 147 W C -0.112 176.380 176.519 -0.044 0.000 1.121 147 W CA -0.463 56.878 57.345 -0.006 0.000 1.208 147 W CB 1.341 30.816 29.460 0.026 0.000 1.253 147 W HN 0.243 nan 8.180 nan 0.000 0.533 148 K N 3.785 124.290 120.400 0.175 0.000 2.378 148 K HA 0.607 4.927 4.320 -0.000 0.000 0.252 148 K C -1.073 175.480 176.600 -0.078 0.000 0.931 148 K CA -0.853 55.445 56.287 0.019 0.000 0.794 148 K CB 2.211 34.692 32.500 -0.031 0.000 1.181 148 K HN 0.346 nan 8.250 nan 0.000 0.425 149 I N 2.706 123.150 120.570 -0.209 0.000 2.411 149 I HA 0.118 4.287 4.170 -0.000 0.000 0.284 149 I C -0.616 175.276 176.117 -0.374 0.000 1.012 149 I CA -0.479 60.546 61.300 -0.458 0.000 1.119 149 I CB 1.607 39.249 38.000 -0.597 0.000 1.261 149 I HN 0.676 nan 8.210 nan 0.000 0.448 150 D N 5.502 125.706 120.400 -0.327 0.000 2.708 150 D HA -0.200 4.440 4.640 -0.000 0.000 0.236 150 D C 1.185 177.402 176.300 -0.138 0.000 1.146 150 D CA 1.664 55.549 54.000 -0.191 0.000 0.662 150 D CB -0.729 39.988 40.800 -0.138 0.000 1.059 150 D HN 1.157 nan 8.370 nan 0.000 0.428 151 G N -1.466 107.256 108.800 -0.131 0.000 2.205 151 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.261 151 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.261 151 G C 0.496 175.347 174.900 -0.082 0.000 0.980 151 G CA 0.678 45.724 45.100 -0.090 0.000 0.632 151 G HN 0.521 nan 8.290 nan 0.000 0.533 152 T N 0.872 115.361 114.554 -0.108 0.000 2.795 152 T HA 0.503 4.853 4.350 -0.000 0.000 0.282 152 T C 0.131 174.787 174.700 -0.074 0.000 0.980 152 T CA -0.168 61.878 62.100 -0.089 0.000 1.012 152 T CB 2.094 70.897 68.868 -0.108 0.000 0.936 152 T HN 0.443 nan 8.240 nan 0.000 0.457 153 E N 1.909 122.087 120.200 -0.037 0.000 2.414 153 E HA 0.140 4.490 4.350 -0.000 0.000 0.263 153 E C -0.076 176.526 176.600 0.002 0.000 1.000 153 E CA -0.456 55.943 56.400 -0.001 0.000 0.914 153 E CB 0.501 30.205 29.700 0.007 0.000 0.948 153 E HN 0.267 nan 8.360 nan 0.000 0.444 154 R N 3.631 124.159 120.500 0.047 0.000 2.310 154 R HA 0.223 4.563 4.340 -0.000 0.000 0.316 154 R C 0.090 176.433 176.300 0.071 0.000 1.004 154 R CA -0.209 55.910 56.100 0.030 0.000 0.900 154 R CB 0.406 30.709 30.300 0.005 0.000 1.152 154 R HN 0.625 nan 8.270 nan 0.000 0.513 155 R N 1.254 121.782 120.500 0.046 0.000 2.156 155 R HA 0.156 4.496 4.340 -0.000 0.000 0.207 155 R C -0.237 176.088 176.300 0.041 0.000 1.040 155 R CA 0.269 56.404 56.100 0.058 0.000 1.013 155 R CB 0.330 30.654 30.300 0.040 0.000 0.931 155 R HN 0.554 nan 8.270 nan 0.000 0.465 156 D N 0.135 120.545 120.400 0.018 0.000 2.341 156 D HA 0.137 4.777 4.640 -0.000 0.000 0.245 156 D C 0.875 177.166 176.300 -0.015 0.000 1.106 156 D CA 0.830 54.834 54.000 0.007 0.000 0.905 156 D CB 1.255 42.057 40.800 0.004 0.000 1.202 156 D HN 0.351 nan 8.370 nan 0.000 0.426 157 G N 0.583 109.374 108.800 -0.015 0.000 2.147 157 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 157 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 157 G C 0.008 174.873 174.900 -0.058 0.000 1.005 157 G CA -0.026 45.051 45.100 -0.038 0.000 0.713 157 G HN 0.415 nan 8.290 nan 0.000 0.515 158 V N 0.847 120.754 119.914 -0.011 0.000 2.435 158 V HA 0.760 4.880 4.120 -0.000 0.000 0.290 158 V C 0.440 176.573 176.094 0.065 0.000 1.030 158 V CA -0.659 61.660 62.300 0.032 0.000 0.881 158 V CB 1.852 33.754 31.823 0.130 0.000 0.983 158 V HN 0.302 nan 8.190 nan 0.000 0.445 159 L N 4.271 125.543 121.223 0.082 0.000 2.409 159 L HA 0.635 4.975 4.340 -0.000 0.000 0.272 159 L C -1.154 175.784 176.870 0.113 0.000 0.980 159 L CA -0.541 54.346 54.840 0.079 0.000 0.826 159 L CB 2.355 44.444 42.059 0.051 0.000 1.268 159 L HN 0.554 nan 8.230 nan 0.000 0.407 160 D N 1.099 121.562 120.400 0.104 0.000 2.299 160 D HA 0.613 5.253 4.640 -0.000 0.000 0.243 160 D C -0.858 175.497 176.300 0.093 0.000 0.982 160 D CA -0.276 53.792 54.000 0.113 0.000 0.924 160 D CB 2.435 43.297 40.800 0.104 0.000 1.238 160 D HN 0.255 nan 8.370 nan 0.000 0.484 161 S N 0.150 115.911 115.700 0.102 0.000 2.572 161 S HA 0.533 5.003 4.470 -0.000 0.000 0.274 161 S C -1.485 173.181 174.600 0.109 0.000 1.150 161 S CA -0.611 57.644 58.200 0.091 0.000 0.944 161 S CB 0.939 64.187 63.200 0.081 0.000 1.071 161 S HN 0.140 nan 8.310 nan 0.000 0.479 162 V N 4.240 124.215 119.914 0.102 0.000 2.495 162 V HA 0.554 4.673 4.120 -0.000 0.000 0.298 162 V C 0.773 176.939 176.094 0.120 0.000 1.031 162 V CA -0.741 61.634 62.300 0.125 0.000 0.871 162 V CB 1.744 33.628 31.823 0.101 0.000 0.988 162 V HN 1.017 nan 8.190 nan 0.000 0.432 163 T N 0.737 115.370 114.554 0.131 0.000 2.766 163 T HA 0.217 4.567 4.350 -0.000 0.000 0.295 163 T C -0.110 174.690 174.700 0.167 0.000 1.024 163 T CA -0.674 61.492 62.100 0.112 0.000 1.018 163 T CB 0.528 69.439 68.868 0.070 0.000 1.002 163 T HN 0.594 nan 8.240 nan 0.000 0.532 164 D N 0.835 121.301 120.400 0.111 0.000 2.339 164 D HA 0.105 4.745 4.640 -0.000 0.000 0.245 164 D C 0.410 176.731 176.300 0.036 0.000 1.115 164 D CA -0.181 53.892 54.000 0.121 0.000 0.917 164 D CB 0.744 41.581 40.800 0.063 0.000 1.192 164 D HN 0.675 nan 8.370 nan 0.000 0.428 165 Q N 1.219 120.991 119.800 -0.046 0.000 2.304 165 Q HA -0.093 4.247 4.340 -0.000 0.000 0.301 165 Q C -0.608 175.244 176.000 -0.247 0.000 1.063 165 Q CA 0.098 55.623 55.803 -0.464 0.000 0.947 165 Q CB 0.484 28.923 28.738 -0.498 0.000 1.201 165 Q HN 0.298 nan 8.270 nan 0.000 0.389 166 D N 1.667 121.904 120.400 -0.272 0.000 2.417 166 D HA 0.005 4.645 4.640 -0.000 0.000 0.250 166 D C 0.356 176.580 176.300 -0.125 0.000 1.166 166 D CA 0.315 54.221 54.000 -0.156 0.000 0.881 166 D CB 0.859 41.572 40.800 -0.145 0.000 1.164 166 D HN 0.546 nan 8.370 nan 0.000 0.467 167 S N 2.642 118.298 115.700 -0.074 0.000 2.419 167 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 167 S C 1.430 176.001 174.600 -0.049 0.000 1.016 167 S CA 0.955 59.127 58.200 -0.048 0.000 0.974 167 S CB 0.049 63.235 63.200 -0.022 0.000 0.786 167 S HN 0.498 nan 8.310 nan 0.000 0.492 168 K N 0.648 121.015 120.400 -0.056 0.000 2.190 168 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 168 K C 1.148 177.707 176.600 -0.067 0.000 1.045 168 K CA 1.207 57.464 56.287 -0.050 0.000 0.976 168 K CB -0.005 32.473 32.500 -0.037 0.000 0.849 168 K HN 0.319 nan 8.250 nan 0.000 0.468 169 D N -0.714 119.635 120.400 -0.085 0.000 2.398 169 D HA 0.061 4.700 4.640 -0.000 0.000 0.210 169 D C -0.113 176.099 176.300 -0.146 0.000 1.094 169 D CA -0.019 53.923 54.000 -0.095 0.000 0.839 169 D CB 0.540 41.297 40.800 -0.071 0.000 0.963 169 D HN -0.117 nan 8.370 nan 0.000 0.506 170 S N -0.769 114.822 115.700 -0.181 0.000 3.445 170 S HA -0.193 4.277 4.470 -0.000 0.000 0.319 170 S C 0.616 175.023 174.600 -0.321 0.000 1.209 170 S CA 1.135 59.176 58.200 -0.265 0.000 0.934 170 S CB -2.527 60.497 63.200 -0.292 0.000 0.999 170 S HN 0.856 nan 8.310 nan 0.000 0.582 171 T N -1.565 112.824 114.554 -0.275 0.000 2.910 171 T HA 0.768 5.117 4.350 -0.000 0.000 0.279 171 T C -0.311 174.080 174.700 -0.514 0.000 0.989 171 T CA -0.611 61.333 62.100 -0.261 0.000 0.968 171 T CB 1.020 69.804 68.868 -0.140 0.000 1.135 171 T HN 0.158 nan 8.240 nan 0.000 0.562 172 Y N -0.973 119.077 120.300 -0.417 0.000 2.598 172 Y HA 0.675 5.225 4.550 -0.000 0.000 0.340 172 Y C 0.277 175.698 175.900 -0.797 0.000 1.038 172 Y CA -0.920 56.831 58.100 -0.581 0.000 1.100 172 Y CB 2.658 40.682 38.460 -0.727 0.000 1.281 172 Y HN 0.776 nan 8.280 nan 0.000 0.488 173 S N 2.086 117.674 115.700 -0.188 0.000 2.549 173 S HA 0.682 5.152 4.470 -0.000 0.000 0.280 173 S C -1.362 173.388 174.600 0.250 0.000 1.109 173 S CA -0.841 57.397 58.200 0.063 0.000 0.905 173 S CB 1.821 65.065 63.200 0.074 0.000 1.081 173 S HN 0.639 nan 8.310 nan 0.000 0.477 174 M N 2.851 122.695 119.600 0.407 0.000 2.457 174 M HA 0.575 5.055 4.480 -0.000 0.000 0.300 174 M C -1.170 175.250 176.300 0.201 0.000 1.141 174 M CA -0.349 55.125 55.300 0.289 0.000 0.901 174 M CB 1.834 34.624 32.600 0.317 0.000 1.687 174 M HN 0.738 nan 8.290 nan 0.000 0.449 175 S N 2.201 118.000 115.700 0.164 0.000 2.532 175 S HA 0.784 5.254 4.470 -0.000 0.000 0.301 175 S C -0.860 173.844 174.600 0.173 0.000 1.083 175 S CA -0.698 57.601 58.200 0.165 0.000 1.025 175 S CB 1.913 65.201 63.200 0.146 0.000 1.056 175 S HN 0.695 nan 8.310 nan 0.000 0.494 176 S N 1.382 117.219 115.700 0.229 0.000 2.594 176 S HA 0.652 5.122 4.470 -0.000 0.000 0.296 176 S C -1.084 173.773 174.600 0.428 0.000 1.124 176 S CA -0.443 57.946 58.200 0.314 0.000 1.011 176 S CB 1.160 64.566 63.200 0.343 0.000 1.016 176 S HN 0.808 nan 8.310 nan 0.000 0.485 177 T N 5.136 119.859 114.554 0.281 0.000 2.786 177 T HA 0.456 4.805 4.350 -0.000 0.000 0.283 177 T C -0.916 173.762 174.700 -0.036 0.000 0.992 177 T CA -0.410 61.780 62.100 0.150 0.000 0.954 177 T CB 1.048 69.960 68.868 0.075 0.000 0.934 177 T HN 0.559 nan 8.240 nan 0.000 0.440 178 L N 3.774 124.787 121.223 -0.349 0.000 2.257 178 L HA 0.618 4.958 4.340 -0.000 0.000 0.290 178 L C -0.212 176.463 176.870 -0.326 0.000 1.044 178 L CA 0.111 54.596 54.840 -0.591 0.000 0.810 178 L CB 0.860 42.089 42.059 -1.383 0.000 1.193 178 L HN 0.513 nan 8.230 nan 0.000 0.425 179 S N 6.412 121.996 115.700 -0.193 0.000 2.525 179 S HA 0.897 5.367 4.470 -0.000 0.000 0.290 179 S C -0.654 173.897 174.600 -0.082 0.000 1.152 179 S CA -0.607 57.520 58.200 -0.120 0.000 1.072 179 S CB 1.151 64.308 63.200 -0.072 0.000 1.027 179 S HN 0.697 nan 8.310 nan 0.000 0.500 180 L N -0.466 120.727 121.223 -0.050 0.000 2.775 180 L HA 0.720 5.059 4.340 -0.000 0.000 0.263 180 L C -0.214 176.672 176.870 0.027 0.000 1.017 180 L CA -1.285 53.563 54.840 0.013 0.000 0.891 180 L CB 1.423 43.529 42.059 0.078 0.000 1.482 180 L HN 0.600 nan 8.230 nan 0.000 0.410 181 T N -2.441 112.146 114.554 0.055 0.000 2.860 181 T HA 0.183 4.532 4.350 -0.000 0.000 0.299 181 T C 0.843 175.600 174.700 0.095 0.000 1.045 181 T CA 0.127 62.259 62.100 0.053 0.000 1.071 181 T CB 1.509 70.407 68.868 0.050 0.000 0.985 181 T HN 0.948 nan 8.240 nan 0.000 0.537 182 K N 0.861 121.308 120.400 0.079 0.000 2.063 182 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 182 K C 2.448 179.133 176.600 0.141 0.000 1.048 182 K CA 1.373 57.735 56.287 0.126 0.000 0.928 182 K CB -0.861 31.685 32.500 0.077 0.000 0.713 182 K HN 0.757 nan 8.250 nan 0.000 0.442 183 A N 1.365 124.235 122.820 0.083 0.000 1.902 183 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 183 A C 1.936 179.549 177.584 0.049 0.000 1.181 183 A CA 2.042 54.110 52.037 0.051 0.000 0.623 183 A CB -0.713 18.305 19.000 0.029 0.000 0.818 183 A HN 0.543 nan 8.150 nan 0.000 0.443 184 D N -1.534 118.926 120.400 0.100 0.000 2.084 184 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 184 D C 1.791 178.230 176.300 0.231 0.000 0.990 184 D CA 1.628 55.715 54.000 0.144 0.000 0.826 184 D CB -0.478 40.435 40.800 0.188 0.000 0.971 184 D HN 0.553 nan 8.370 nan 0.000 0.453 185 Y N 1.347 121.747 120.300 0.167 0.000 2.151 185 Y HA -0.169 4.381 4.550 -0.000 0.000 0.284 185 Y C 1.879 177.897 175.900 0.197 0.000 1.166 185 Y CA 2.010 60.247 58.100 0.228 0.000 1.163 185 Y CB 0.037 38.539 38.460 0.070 0.000 0.974 185 Y HN 0.044 nan 8.280 nan 0.000 0.511 186 E N -0.510 119.668 120.200 -0.037 0.000 2.511 186 E HA -0.072 4.278 4.350 -0.000 0.000 0.196 186 E C 1.605 178.110 176.600 -0.159 0.000 1.066 186 E CA 0.696 57.005 56.400 -0.152 0.000 0.871 186 E CB -0.061 29.620 29.700 -0.031 0.000 0.863 186 E HN 0.516 nan 8.360 nan 0.000 0.520 187 S N -0.147 115.409 115.700 -0.240 0.000 2.540 187 S HA 0.061 4.531 4.470 -0.000 0.000 0.218 187 S C 0.496 174.750 174.600 -0.576 0.000 0.977 187 S CA -0.430 57.532 58.200 -0.397 0.000 0.918 187 S CB 0.128 63.047 63.200 -0.469 0.000 0.806 187 S HN 0.127 nan 8.310 nan 0.000 0.496 188 H N 0.686 119.738 119.070 -0.030 0.000 2.834 188 H HA 0.526 5.082 4.556 -0.000 0.000 0.369 188 H C 0.122 175.426 175.328 -0.040 0.000 1.174 188 H CA -0.895 55.108 56.048 -0.075 0.000 1.165 188 H CB 1.393 31.054 29.762 -0.168 0.000 1.820 188 H HN 0.093 nan 8.280 nan 0.000 0.558 189 N N 0.190 118.910 118.700 0.034 0.000 2.646 189 N HA -0.008 4.732 4.740 -0.000 0.000 0.214 189 N C 0.195 175.721 175.510 0.028 0.000 1.042 189 N CA 0.034 53.110 53.050 0.044 0.000 0.925 189 N CB 0.967 39.461 38.487 0.011 0.000 1.383 189 N HN 0.238 nan 8.380 nan 0.000 0.439 190 L N 1.889 123.024 121.223 -0.146 0.000 2.264 190 L HA 0.341 4.681 4.340 -0.000 0.000 0.289 190 L C -1.484 175.123 176.870 -0.438 0.000 1.044 190 L CA -0.528 54.198 54.840 -0.189 0.000 0.807 190 L CB 0.157 42.133 42.059 -0.139 0.000 1.192 190 L HN 0.009 nan 8.230 nan 0.000 0.425 191 Y N 3.204 123.240 120.300 -0.439 0.000 2.335 191 Y HA 0.619 5.169 4.550 -0.000 0.000 0.338 191 Y C 0.265 175.998 175.900 -0.279 0.000 0.977 191 Y CA -0.532 57.318 58.100 -0.417 0.000 1.114 191 Y CB 1.995 39.969 38.460 -0.810 0.000 1.182 191 Y HN 0.529 nan 8.280 nan 0.000 0.463 192 T N 2.733 117.304 114.554 0.027 0.000 2.861 192 T HA 0.322 4.672 4.350 -0.000 0.000 0.287 192 T C -1.293 173.393 174.700 -0.022 0.000 1.003 192 T CA -0.582 61.517 62.100 -0.001 0.000 0.977 192 T CB 1.132 69.967 68.868 -0.055 0.000 0.996 192 T HN 0.728 nan 8.240 nan 0.000 0.448 193 c N 4.007 122.482 118.600 -0.208 0.000 2.298 193 c HA 0.600 5.170 4.570 -0.000 0.000 0.323 193 c C -0.280 173.607 174.090 -0.339 0.000 1.284 193 c CA -0.418 55.580 56.329 -0.551 0.000 1.577 193 c CB -0.674 41.431 42.510 -0.676 0.000 2.249 193 c HN 0.915 nan 8.230 nan 0.000 0.497 194 E N 3.960 123.968 120.200 -0.319 0.000 2.187 194 E HA 0.580 4.930 4.350 -0.000 0.000 0.268 194 E C -1.168 175.306 176.600 -0.210 0.000 0.896 194 E CA -0.542 55.735 56.400 -0.204 0.000 0.766 194 E CB 2.229 31.845 29.700 -0.139 0.000 1.142 194 E HN 0.558 nan 8.360 nan 0.000 0.408 195 V N 3.126 122.937 119.914 -0.171 0.000 2.540 195 V HA 0.323 4.443 4.120 -0.000 0.000 0.302 195 V C -0.346 175.678 176.094 -0.116 0.000 1.035 195 V CA -0.842 61.358 62.300 -0.166 0.000 0.873 195 V CB 1.839 33.547 31.823 -0.190 0.000 0.992 195 V HN 0.409 nan 8.190 nan 0.000 0.428 196 V N 4.799 124.651 119.914 -0.103 0.000 2.417 196 V HA 0.565 4.685 4.120 -0.000 0.000 0.291 196 V C -0.395 175.683 176.094 -0.026 0.000 1.024 196 V CA -0.340 61.923 62.300 -0.062 0.000 0.861 196 V CB 1.377 33.161 31.823 -0.064 0.000 0.985 196 V HN 0.952 nan 8.190 nan 0.000 0.436 197 H N 3.473 122.464 119.070 -0.131 0.000 3.012 197 H HA 0.302 4.858 4.556 -0.000 0.000 0.367 197 H C 0.601 175.884 175.328 -0.075 0.000 1.211 197 H CA -0.643 55.326 56.048 -0.132 0.000 1.139 197 H CB 2.509 32.168 29.762 -0.171 0.000 1.838 197 H HN 0.608 nan 8.280 nan 0.000 0.550 198 K N 0.793 120.839 120.400 -0.590 0.000 2.113 198 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 198 K C 1.307 177.827 176.600 -0.133 0.000 1.047 198 K CA 2.296 58.378 56.287 -0.342 0.000 0.928 198 K CB -0.169 32.087 32.500 -0.406 0.000 0.716 198 K HN 0.640 nan 8.250 nan 0.000 0.446 199 T N -1.938 112.617 114.554 0.002 0.000 3.155 199 T HA -0.020 4.330 4.350 -0.000 0.000 0.264 199 T C 0.726 175.471 174.700 0.075 0.000 1.160 199 T CA 0.433 62.607 62.100 0.124 0.000 1.075 199 T CB 0.010 69.043 68.868 0.274 0.000 0.921 199 T HN 0.092 nan 8.240 nan 0.000 0.533 200 S N 0.055 115.781 115.700 0.043 0.000 2.548 200 S HA 0.483 4.953 4.470 -0.000 0.000 0.276 200 S C 1.007 175.604 174.600 -0.004 0.000 1.129 200 S CA -0.209 58.002 58.200 0.019 0.000 0.931 200 S CB 1.785 64.996 63.200 0.019 0.000 1.068 200 S HN 0.334 nan 8.310 nan 0.000 0.480 201 S N 2.707 118.402 115.700 -0.008 0.000 2.461 201 S HA 0.165 4.635 4.470 -0.000 0.000 0.228 201 S C 0.664 175.252 174.600 -0.020 0.000 1.005 201 S CA 0.156 58.347 58.200 -0.016 0.000 0.942 201 S CB -0.143 63.050 63.200 -0.013 0.000 0.776 201 S HN 0.495 nan 8.310 nan 0.000 0.514 202 S N 2.519 118.208 115.700 -0.018 0.000 2.568 202 S HA 0.653 5.123 4.470 -0.000 0.000 0.302 202 S C -2.849 171.734 174.600 -0.028 0.000 1.082 202 S CA -1.330 56.856 58.200 -0.023 0.000 1.009 202 S CB 1.496 64.683 63.200 -0.021 0.000 1.069 202 S HN 0.146 nan 8.310 nan 0.000 0.500 203 P HA 0.167 nan 4.420 nan 0.000 0.269 203 P C -1.099 176.169 177.300 -0.052 0.000 1.215 203 P CA -0.356 62.713 63.100 -0.051 0.000 0.780 203 P CB 0.357 32.020 31.700 -0.061 0.000 0.898 204 V N 3.668 123.543 119.914 -0.065 0.000 2.432 204 V HA 0.194 4.314 4.120 -0.000 0.000 0.275 204 V C 0.221 176.264 176.094 -0.086 0.000 1.043 204 V CA -0.194 62.066 62.300 -0.066 0.000 0.925 204 V CB 1.359 33.140 31.823 -0.071 0.000 0.985 204 V HN 0.219 nan 8.190 nan 0.000 0.466 205 V N 5.917 125.788 119.914 -0.072 0.000 2.495 205 V HA 0.617 4.736 4.120 -0.000 0.000 0.298 205 V C -0.194 175.857 176.094 -0.071 0.000 1.031 205 V CA -0.911 61.341 62.300 -0.081 0.000 0.871 205 V CB 1.883 33.668 31.823 -0.063 0.000 0.988 205 V HN 0.722 nan 8.190 nan 0.000 0.432 206 K N 2.646 122.995 120.400 -0.085 0.000 2.443 206 K HA 0.790 5.110 4.320 -0.000 0.000 0.252 206 K C -0.968 175.619 176.600 -0.021 0.000 0.933 206 K CA -0.419 55.835 56.287 -0.055 0.000 0.792 206 K CB 2.398 34.852 32.500 -0.078 0.000 1.185 206 K HN 0.718 nan 8.250 nan 0.000 0.425 207 S N 1.346 117.061 115.700 0.025 0.000 2.661 207 S HA 0.794 5.264 4.470 -0.000 0.000 0.285 207 S C -1.207 173.492 174.600 0.166 0.000 1.138 207 S CA -0.869 57.357 58.200 0.044 0.000 0.855 207 S CB 1.233 64.424 63.200 -0.014 0.000 1.136 207 S HN 0.517 nan 8.310 nan 0.000 0.484 208 F N -0.748 119.279 119.950 0.129 0.000 2.631 208 F HA 0.637 5.163 4.527 -0.000 0.000 0.308 208 F C -1.180 174.730 175.800 0.183 0.000 1.097 208 F CA -0.917 57.159 58.000 0.126 0.000 0.952 208 F CB 1.049 40.120 39.000 0.117 0.000 1.307 208 F HN 0.364 nan 8.300 nan 0.000 0.450 209 N N 2.656 121.547 118.700 0.319 0.000 2.421 209 N HA 0.317 5.057 4.740 -0.000 0.000 0.285 209 N C -0.438 175.303 175.510 0.386 0.000 1.027 209 N CA -0.685 52.502 53.050 0.228 0.000 0.918 209 N CB 2.296 40.867 38.487 0.140 0.000 1.152 209 N HN 0.732 nan 8.380 nan 0.000 0.485 210 R N 0.000 120.704 120.500 0.340 0.000 2.786 210 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 210 R CA 0.000 56.269 56.100 0.281 0.000 0.921 210 R CB 0.000 30.328 30.300 0.047 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535