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 3dpb_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLTASTTVT VTVVEPARIT LTYKEGAPIT IMDNGNIDTE LLVGTLTLGG DATA SEQUENCE YKTGTTSTSV NFTDAAGDPM YLTFTSQDGN NHQFTTKVIG KDSRDFDISP DATA SEQUENCE KVNGENLVGD DVVLATGSQD FFVRSIGSKG GKLAAGKYTD AVTVTVSNQ 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 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 D N 1.356 121.756 120.400 -0.000 0.000 2.233 2 D HA 0.627 5.267 4.640 -0.000 0.000 0.240 2 D C -0.393 175.907 176.300 -0.000 0.000 1.074 2 D CA 0.204 54.204 54.000 -0.000 0.000 0.838 2 D CB 1.323 42.123 40.800 -0.000 0.000 1.124 2 D HN 0.468 nan 8.370 nan 0.000 0.475 3 L N 1.384 122.607 121.223 -0.000 0.000 2.334 3 L HA 0.662 5.002 4.340 -0.000 0.000 0.273 3 L C 0.538 177.408 176.870 -0.000 0.000 1.013 3 L CA -0.754 54.086 54.840 -0.000 0.000 0.816 3 L CB 2.019 44.078 42.059 -0.000 0.000 1.278 3 L HN 0.409 nan 8.230 nan 0.000 0.431 4 T N -0.724 113.830 114.554 -0.000 0.000 2.896 4 T HA 0.908 5.258 4.350 -0.000 0.000 0.297 4 T C -0.783 173.917 174.700 -0.000 0.000 1.108 4 T CA -0.620 61.480 62.100 -0.000 0.000 1.004 4 T CB 2.416 71.284 68.868 -0.000 0.000 1.159 4 T HN 0.836 nan 8.240 nan 0.000 0.499 5 A N 1.145 123.965 122.820 -0.000 0.000 2.593 5 A HA 0.983 5.303 4.320 -0.000 0.000 0.290 5 A C -0.410 177.174 177.584 -0.000 0.000 1.126 5 A CA -0.491 51.546 52.037 -0.000 0.000 0.695 5 A CB 1.438 20.438 19.000 -0.000 0.000 1.290 5 A HN 2.050 nan 8.150 nan 0.000 0.414 6 S N -0.581 115.119 115.700 -0.000 0.000 2.541 6 S HA 0.837 5.306 4.470 -0.000 0.000 0.271 6 S C -0.796 173.804 174.600 -0.000 0.000 1.133 6 S CA -0.137 58.063 58.200 -0.000 0.000 0.876 6 S CB 1.800 65.000 63.200 -0.000 0.000 1.105 6 S HN 1.559 nan 8.310 nan 0.000 0.470 7 T N 1.043 115.597 114.554 -0.000 0.000 2.900 7 T HA 0.674 5.024 4.350 -0.000 0.000 0.303 7 T C -1.270 173.430 174.700 0.000 0.000 1.142 7 T CA -0.306 61.794 62.100 -0.000 0.000 1.007 7 T CB 1.911 70.779 68.868 -0.000 0.000 1.156 7 T HN 0.767 nan 8.240 nan 0.000 0.490 8 T N 2.731 117.285 114.554 0.000 0.000 2.743 8 T HA 0.529 4.878 4.350 -0.000 0.000 0.292 8 T C -0.378 174.322 174.700 0.000 0.000 0.972 8 T CA -0.399 61.701 62.100 0.000 0.000 0.967 8 T CB 0.793 69.661 68.868 0.000 0.000 0.926 8 T HN 0.407 nan 8.240 nan 0.000 0.459 9 V N 4.636 124.550 119.914 0.000 0.000 2.370 9 V HA 0.419 4.538 4.120 -0.000 0.000 0.279 9 V C 0.451 176.545 176.094 0.000 0.000 1.029 9 V CA -0.563 61.737 62.300 0.000 0.000 0.870 9 V CB 1.399 33.222 31.823 -0.000 0.000 0.984 9 V HN 0.920 nan 8.190 nan 0.000 0.451 10 T N 4.597 119.151 114.554 0.000 0.000 2.823 10 T HA 0.676 5.026 4.350 -0.000 0.000 0.279 10 T C -0.471 174.229 174.700 0.000 0.000 0.998 10 T CA -0.427 61.673 62.100 0.000 0.000 0.994 10 T CB 1.806 70.674 68.868 0.000 0.000 0.960 10 T HN 0.351 nan 8.240 nan 0.000 0.448 11 V N 2.784 122.698 119.914 0.000 0.000 2.588 11 V HA 0.460 4.580 4.120 -0.000 0.000 0.304 11 V C 0.034 176.129 176.094 0.000 0.000 1.042 11 V CA -0.869 61.431 62.300 0.000 0.000 0.877 11 V CB 2.250 34.072 31.823 0.000 0.000 0.996 11 V HN 0.970 nan 8.190 nan 0.000 0.425 12 T N 4.231 118.785 114.554 0.000 0.000 2.744 12 T HA 0.525 4.874 4.350 -0.000 0.000 0.291 12 T C -0.280 174.421 174.700 0.001 0.000 0.957 12 T CA -0.251 61.849 62.100 0.001 0.000 1.002 12 T CB 1.167 70.035 68.868 0.001 0.000 0.919 12 T HN 0.370 nan 8.240 nan 0.000 0.468 13 V N 5.038 124.953 119.914 0.001 0.000 2.384 13 V HA 0.569 4.689 4.120 -0.000 0.000 0.287 13 V C 0.153 176.248 176.094 0.001 0.000 1.020 13 V CA -0.841 61.459 62.300 0.001 0.000 0.850 13 V CB 1.391 33.215 31.823 0.001 0.000 0.987 13 V HN 0.786 nan 8.190 nan 0.000 0.436 14 V N 1.825 121.740 119.914 0.001 0.000 2.715 14 V HA 0.703 4.822 4.120 -0.000 0.000 0.310 14 V C -0.450 175.646 176.094 0.002 0.000 1.054 14 V CA -0.714 61.587 62.300 0.002 0.000 0.928 14 V CB 1.955 33.780 31.823 0.002 0.000 1.007 14 V HN 0.853 nan 8.190 nan 0.000 0.437 15 E N 4.072 124.274 120.200 0.004 0.000 2.146 15 E HA 0.603 4.953 4.350 -0.000 0.000 0.282 15 E C -2.327 174.277 176.600 0.006 0.000 0.989 15 E CA -1.558 54.845 56.400 0.005 0.000 0.799 15 E CB 1.405 31.110 29.700 0.008 0.000 1.088 15 E HN 0.816 nan 8.360 nan 0.000 0.397 16 P HA 0.273 nan 4.420 nan 0.000 0.278 16 P C -1.463 175.843 177.300 0.011 0.000 1.266 16 P CA -0.709 62.394 63.100 0.006 0.000 0.807 16 P CB 0.924 32.626 31.700 0.003 0.000 1.094 17 A N 1.495 124.322 122.820 0.012 0.000 2.582 17 A HA 0.349 4.669 4.320 -0.000 0.000 0.336 17 A C 0.073 177.669 177.584 0.019 0.000 1.445 17 A CA -0.605 51.444 52.037 0.020 0.000 0.997 17 A CB -0.293 18.717 19.000 0.017 0.000 1.148 17 A HN 0.374 nan 8.150 nan 0.000 0.514 18 R N 2.141 122.654 120.500 0.021 0.000 2.312 18 R HA 0.590 4.930 4.340 -0.000 0.000 0.311 18 R C -0.997 175.322 176.300 0.031 0.000 1.004 18 R CA -0.455 55.654 56.100 0.015 0.000 0.902 18 R CB 1.335 31.635 30.300 0.000 0.000 1.073 18 R HN 0.482 nan 8.270 nan 0.000 0.457 19 I N 2.707 123.296 120.570 0.031 0.000 2.512 19 I HA 0.194 4.364 4.170 -0.000 0.000 0.287 19 I C 0.216 176.356 176.117 0.037 0.000 1.069 19 I CA -0.469 60.862 61.300 0.052 0.000 1.056 19 I CB 1.859 39.887 38.000 0.047 0.000 1.229 19 I HN 0.684 nan 8.210 nan 0.000 0.429 20 T N 4.006 118.587 114.554 0.046 0.000 2.924 20 T HA 0.863 5.213 4.350 -0.000 0.000 0.291 20 T C -0.976 173.766 174.700 0.069 0.000 1.045 20 T CA -0.820 61.304 62.100 0.041 0.000 1.015 20 T CB 2.633 71.514 68.868 0.022 0.000 1.103 20 T HN 0.353 nan 8.240 nan 0.000 0.496 21 L N 1.153 122.419 121.223 0.072 0.000 2.505 21 L HA 0.654 4.994 4.340 -0.000 0.000 0.266 21 L C -0.935 176.004 176.870 0.115 0.000 0.954 21 L CA -0.076 54.828 54.840 0.106 0.000 0.852 21 L CB 2.408 44.526 42.059 0.097 0.000 1.282 21 L HN 0.989 nan 8.230 nan 0.000 0.403 22 T N 3.872 118.506 114.554 0.133 0.000 2.792 22 T HA 0.409 4.759 4.350 -0.000 0.000 0.280 22 T C -1.522 173.306 174.700 0.215 0.000 0.990 22 T CA -0.141 62.041 62.100 0.138 0.000 0.960 22 T CB 0.905 69.823 68.868 0.084 0.000 0.939 22 T HN 0.371 nan 8.240 nan 0.000 0.439 23 Y N 3.141 123.489 120.300 0.081 0.000 2.328 23 Y HA 0.536 5.086 4.550 -0.000 0.000 0.337 23 Y C -0.161 175.787 175.900 0.080 0.000 0.966 23 Y CA -1.444 56.712 58.100 0.093 0.000 1.136 23 Y CB 1.012 39.537 38.460 0.107 0.000 1.170 23 Y HN 0.518 nan 8.280 nan 0.000 0.470 24 K N 5.810 125.954 120.400 -0.426 0.000 2.367 24 K HA 0.316 4.635 4.320 -0.000 0.000 0.263 24 K C -0.744 175.483 176.600 -0.622 0.000 1.000 24 K CA -0.416 55.645 56.287 -0.377 0.000 0.891 24 K CB 0.638 33.050 32.500 -0.148 0.000 1.117 24 K HN 0.718 nan 8.250 nan 0.000 0.443 25 E N 2.129 122.032 120.200 -0.496 0.000 2.415 25 E HA 0.058 4.408 4.350 -0.000 0.000 0.262 25 E C 0.497 177.001 176.600 -0.160 0.000 1.038 25 E CA -0.146 56.060 56.400 -0.324 0.000 0.921 25 E CB 0.698 30.351 29.700 -0.080 0.000 0.950 25 E HN 0.745 nan 8.360 nan 0.000 0.438 26 G N 0.711 109.465 108.800 -0.075 0.000 2.532 26 G HA2 0.483 4.443 3.960 -0.000 0.000 0.291 26 G HA3 0.483 4.443 3.960 -0.000 0.000 0.291 26 G C -0.469 174.420 174.900 -0.018 0.000 1.349 26 G CA -0.352 44.730 45.100 -0.030 0.000 1.038 26 G HN 0.627 nan 8.290 nan 0.000 0.518 27 A N 0.451 123.260 122.820 -0.018 0.000 2.483 27 A HA 0.515 4.835 4.320 -0.000 0.000 0.238 27 A C -1.449 176.124 177.584 -0.019 0.000 1.070 27 A CA -0.623 51.403 52.037 -0.018 0.000 0.770 27 A CB -0.475 18.510 19.000 -0.025 0.000 1.008 27 A HN 0.534 nan 8.150 nan 0.000 0.497 28 P HA 0.166 nan 4.420 nan 0.000 0.268 28 P C -0.824 176.447 177.300 -0.048 0.000 1.208 28 P CA 0.097 63.188 63.100 -0.015 0.000 0.777 28 P CB 0.273 31.971 31.700 -0.004 0.000 0.875 29 I N 1.234 121.759 120.570 -0.075 0.000 2.312 29 I HA 0.128 4.297 4.170 -0.000 0.000 0.291 29 I C 1.176 177.218 176.117 -0.125 0.000 1.031 29 I CA 0.343 61.561 61.300 -0.138 0.000 1.293 29 I CB 0.809 38.658 38.000 -0.252 0.000 1.403 29 I HN 0.227 nan 8.210 nan 0.000 0.484 30 T N 7.360 121.847 114.554 -0.112 0.000 2.799 30 T HA 0.551 4.901 4.350 -0.000 0.000 0.286 30 T C 0.046 174.678 174.700 -0.113 0.000 0.973 30 T CA -0.460 61.585 62.100 -0.092 0.000 1.035 30 T CB 0.192 69.021 68.868 -0.064 0.000 0.932 30 T HN 0.265 nan 8.240 nan 0.000 0.469 31 I N 6.142 126.651 120.570 -0.102 0.000 2.471 31 I HA 0.187 4.356 4.170 -0.000 0.000 0.286 31 I C 1.027 177.097 176.117 -0.080 0.000 1.079 31 I CA -0.275 60.961 61.300 -0.106 0.000 1.398 31 I CB 0.932 38.876 38.000 -0.094 0.000 1.403 31 I HN 0.559 nan 8.210 nan 0.000 0.530 32 M N 4.210 123.761 119.600 -0.082 0.000 2.103 32 M HA 0.037 4.516 4.480 -0.000 0.000 0.291 32 M C 0.962 177.232 176.300 -0.050 0.000 1.216 32 M CA 0.059 55.322 55.300 -0.062 0.000 1.132 32 M CB 0.223 32.786 32.600 -0.063 0.000 1.396 32 M HN 0.478 nan 8.290 nan 0.000 0.479 33 D N 0.264 120.640 120.400 -0.040 0.000 2.312 33 D HA -0.120 4.520 4.640 -0.000 0.000 0.211 33 D C 1.275 177.556 176.300 -0.031 0.000 0.964 33 D CA 0.983 54.964 54.000 -0.032 0.000 0.877 33 D CB 0.042 40.827 40.800 -0.026 0.000 0.924 33 D HN 0.619 nan 8.370 nan 0.000 0.515 34 N N -0.674 118.006 118.700 -0.034 0.000 2.398 34 N HA 0.068 4.808 4.740 -0.000 0.000 0.188 34 N C 1.393 176.881 175.510 -0.037 0.000 1.122 34 N CA 0.938 53.969 53.050 -0.031 0.000 0.866 34 N CB 0.157 38.627 38.487 -0.028 0.000 0.970 34 N HN 0.125 nan 8.380 nan 0.000 0.462 35 G N -0.889 107.883 108.800 -0.047 0.000 2.175 35 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 35 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 35 G C -0.321 174.533 174.900 -0.075 0.000 0.982 35 G CA -0.073 44.993 45.100 -0.057 0.000 0.641 35 G HN 0.464 nan 8.290 nan 0.000 0.527 36 N N 0.909 119.564 118.700 -0.075 0.000 2.493 36 N HA 0.585 5.325 4.740 -0.000 0.000 0.275 36 N C 0.692 176.123 175.510 -0.131 0.000 1.186 36 N CA -0.128 52.865 53.050 -0.095 0.000 0.978 36 N CB 1.202 39.645 38.487 -0.075 0.000 1.184 36 N HN 0.593 nan 8.380 nan 0.000 0.487 37 I N -1.546 118.917 120.570 -0.180 0.000 2.566 37 I HA 0.437 4.607 4.170 -0.000 0.000 0.303 37 I C 0.193 176.204 176.117 -0.176 0.000 0.983 37 I CA -0.450 60.714 61.300 -0.228 0.000 1.235 37 I CB 1.047 38.808 38.000 -0.399 0.000 1.386 37 I HN 0.273 nan 8.210 nan 0.000 0.494 38 D N 2.701 123.007 120.400 -0.157 0.000 2.360 38 D HA 0.181 4.821 4.640 -0.000 0.000 0.242 38 D C -0.458 175.777 176.300 -0.107 0.000 1.184 38 D CA 0.208 54.141 54.000 -0.112 0.000 0.930 38 D CB 1.218 41.963 40.800 -0.090 0.000 1.161 38 D HN 0.731 nan 8.370 nan 0.000 0.447 39 T N 1.077 115.589 114.554 -0.070 0.000 2.928 39 T HA 0.155 4.504 4.350 -0.000 0.000 0.284 39 T C -0.132 174.547 174.700 -0.034 0.000 1.008 39 T CA -0.175 61.897 62.100 -0.046 0.000 1.057 39 T CB 0.417 69.269 68.868 -0.028 0.000 1.018 39 T HN 0.408 nan 8.240 nan 0.000 0.493 40 E N 0.630 120.822 120.200 -0.013 0.000 3.286 40 E HA -0.161 4.188 4.350 -0.000 0.000 0.292 40 E C -0.234 176.354 176.600 -0.020 0.000 0.928 40 E CA 0.377 56.774 56.400 -0.005 0.000 0.982 40 E CB -1.860 27.834 29.700 -0.011 0.000 1.500 40 E HN 0.635 nan 8.360 nan 0.000 0.441 41 L N 1.094 122.296 121.223 -0.035 0.000 2.455 41 L HA 0.039 4.379 4.340 -0.000 0.000 0.272 41 L C 1.060 177.923 176.870 -0.013 0.000 1.174 41 L CA -0.426 54.388 54.840 -0.044 0.000 0.869 41 L CB 0.072 42.082 42.059 -0.080 0.000 1.130 41 L HN 0.033 nan 8.230 nan 0.000 0.474 42 L N 5.075 126.292 121.223 -0.011 0.000 2.617 42 L HA 0.018 4.357 4.340 -0.000 0.000 0.282 42 L C 0.883 177.775 176.870 0.036 0.000 1.174 42 L CA 0.623 55.480 54.840 0.028 0.000 1.016 42 L CB 0.616 42.680 42.059 0.009 0.000 1.337 42 L HN 0.449 nan 8.230 nan 0.000 0.460 43 V N 4.010 123.961 119.914 0.060 0.000 2.427 43 V HA 0.179 4.299 4.120 -0.000 0.000 0.248 43 V C 1.300 177.466 176.094 0.120 0.000 1.051 43 V CA 1.276 63.611 62.300 0.059 0.000 1.048 43 V CB -1.122 30.722 31.823 0.036 0.000 0.666 43 V HN 0.919 nan 8.190 nan 0.000 0.456 44 G N -1.574 107.329 108.800 0.171 0.000 2.489 44 G HA2 0.483 4.443 3.960 -0.000 0.000 0.291 44 G HA3 0.483 4.443 3.960 -0.000 0.000 0.291 44 G C -1.231 173.790 174.900 0.202 0.000 1.487 44 G CA -0.365 44.801 45.100 0.110 0.000 0.795 44 G HN -0.077 nan 8.290 nan 0.000 0.513 45 T N 1.282 115.873 114.554 0.062 0.000 2.786 45 T HA 0.573 4.923 4.350 -0.000 0.000 0.283 45 T C -0.027 174.744 174.700 0.118 0.000 0.992 45 T CA -0.304 61.865 62.100 0.116 0.000 0.954 45 T CB 1.175 70.123 68.868 0.133 0.000 0.934 45 T HN 0.415 nan 8.240 nan 0.000 0.440 46 L N 3.157 124.483 121.223 0.171 0.000 2.289 46 L HA 0.499 4.839 4.340 -0.000 0.000 0.285 46 L C 0.297 177.250 176.870 0.138 0.000 1.049 46 L CA -0.482 54.518 54.840 0.266 0.000 0.804 46 L CB 1.211 43.490 42.059 0.367 0.000 1.195 46 L HN 0.603 nan 8.230 nan 0.000 0.428 47 T N 4.272 118.911 114.554 0.142 0.000 2.791 47 T HA 0.400 4.749 4.350 -0.000 0.000 0.288 47 T C -0.518 174.272 174.700 0.150 0.000 0.999 47 T CA -0.406 61.744 62.100 0.083 0.000 0.952 47 T CB 1.304 70.191 68.868 0.032 0.000 0.938 47 T HN 0.187 nan 8.240 nan 0.000 0.444 48 L N 3.874 125.221 121.223 0.208 0.000 2.292 48 L HA 0.778 5.118 4.340 -0.000 0.000 0.284 48 L C 0.406 177.414 176.870 0.230 0.000 1.065 48 L CA 0.447 55.452 54.840 0.275 0.000 0.806 48 L CB 0.446 42.756 42.059 0.418 0.000 1.175 48 L HN 0.760 nan 8.230 nan 0.000 0.431 49 G N 1.453 110.327 108.800 0.123 0.000 3.015 49 G HA2 0.555 4.514 3.960 -0.000 0.000 0.281 49 G HA3 0.555 4.514 3.960 -0.000 0.000 0.281 49 G C 0.281 175.111 174.900 -0.117 0.000 1.386 49 G CA -0.256 44.785 45.100 -0.098 0.000 0.959 49 G HN 1.242 nan 8.290 nan 0.000 0.522 50 G N -1.658 106.993 108.800 -0.249 0.000 2.299 50 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.237 50 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.237 50 G C 0.603 175.432 174.900 -0.118 0.000 1.027 50 G CA 1.046 46.068 45.100 -0.129 0.000 0.619 50 G HN 1.851 nan 8.290 nan 0.000 0.513 51 Y N 0.892 121.197 120.300 0.009 0.000 2.426 51 Y HA 0.681 5.231 4.550 -0.001 0.000 0.344 51 Y C 0.752 176.656 175.900 0.007 0.000 1.256 51 Y CA -0.775 57.330 58.100 0.009 0.000 1.451 51 Y CB 0.586 39.055 38.460 0.016 0.000 1.342 51 Y HN 0.262 nan 8.280 nan 0.000 0.600 52 K N 1.372 121.918 120.400 0.244 0.000 2.298 52 K HA 0.162 4.481 4.320 -0.000 0.000 0.280 52 K C -0.541 176.195 176.600 0.227 0.000 1.032 52 K CA -0.385 55.992 56.287 0.150 0.000 0.958 52 K CB 0.483 33.040 32.500 0.095 0.000 0.978 52 K HN 0.912 nan 8.250 nan 0.000 0.472 53 T N 2.236 116.875 114.554 0.142 0.000 2.866 53 T HA 0.141 4.491 4.350 -0.000 0.000 0.293 53 T C 1.054 175.817 174.700 0.105 0.000 1.005 53 T CA 0.929 63.113 62.100 0.140 0.000 1.162 53 T CB 0.506 69.419 68.868 0.075 0.000 0.968 53 T HN 0.915 nan 8.240 nan 0.000 0.530 54 G N 2.855 111.714 108.800 0.097 0.000 2.316 54 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.203 54 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.203 54 G C 0.347 175.262 174.900 0.025 0.000 0.999 54 G CA -0.258 44.873 45.100 0.052 0.000 0.649 54 G HN 0.842 nan 8.290 nan 0.000 0.489 55 T N 2.827 117.393 114.554 0.021 0.000 2.905 55 T HA 0.434 4.784 4.350 -0.000 0.000 0.299 55 T C 0.930 175.557 174.700 -0.122 0.000 1.024 55 T CA 1.192 63.238 62.100 -0.090 0.000 1.151 55 T CB 0.989 69.709 68.868 -0.247 0.000 0.987 55 T HN 1.056 nan 8.240 nan 0.000 0.535 56 T N -0.788 113.712 114.554 -0.090 0.000 2.944 56 T HA 0.422 4.771 4.350 -0.000 0.000 0.284 56 T C 1.584 176.259 174.700 -0.041 0.000 1.010 56 T CA -0.439 61.633 62.100 -0.048 0.000 1.025 56 T CB 1.450 70.306 68.868 -0.019 0.000 1.079 56 T HN 0.444 nan 8.240 nan 0.000 0.516 57 S N -0.003 115.705 115.700 0.013 0.000 2.453 57 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 57 S C 1.958 176.564 174.600 0.010 0.000 1.005 57 S CA 1.058 59.291 58.200 0.054 0.000 0.949 57 S CB -1.368 61.900 63.200 0.113 0.000 0.774 57 S HN 1.006 nan 8.310 nan 0.000 0.510 58 T N 0.363 114.915 114.554 -0.003 0.000 3.085 58 T HA 0.047 4.397 4.350 -0.000 0.000 0.263 58 T C 1.699 176.379 174.700 -0.032 0.000 1.127 58 T CA 0.869 62.959 62.100 -0.016 0.000 1.103 58 T CB -0.549 68.313 68.868 -0.011 0.000 0.921 58 T HN 0.577 nan 8.240 nan 0.000 0.510 59 S N 0.294 115.968 115.700 -0.042 0.000 2.631 59 S HA 0.310 4.780 4.470 -0.000 0.000 0.217 59 S C 0.294 174.847 174.600 -0.079 0.000 0.958 59 S CA -0.651 57.516 58.200 -0.056 0.000 0.920 59 S CB -0.324 62.842 63.200 -0.056 0.000 0.776 59 S HN 0.315 nan 8.310 nan 0.000 0.517 60 V N 2.720 122.584 119.914 -0.084 0.000 2.448 60 V HA 0.582 4.701 4.120 -0.000 0.000 0.295 60 V C -0.688 175.337 176.094 -0.116 0.000 1.025 60 V CA -0.831 61.391 62.300 -0.130 0.000 0.859 60 V CB 1.444 33.200 31.823 -0.111 0.000 0.988 60 V HN 0.404 nan 8.190 nan 0.000 0.431 61 N N 3.560 122.153 118.700 -0.178 0.000 2.480 61 N HA 0.486 5.226 4.740 -0.000 0.000 0.289 61 N C -1.456 173.944 175.510 -0.183 0.000 1.073 61 N CA -0.462 52.528 53.050 -0.100 0.000 0.885 61 N CB 1.155 39.596 38.487 -0.078 0.000 1.421 61 N HN 0.359 nan 8.380 nan 0.000 0.503 62 F N 1.548 121.418 119.950 -0.134 0.000 2.411 62 F HA 0.399 4.926 4.527 -0.000 0.000 0.355 62 F C 1.160 176.898 175.800 -0.103 0.000 1.117 62 F CA -0.283 57.646 58.000 -0.119 0.000 1.139 62 F CB 1.249 40.169 39.000 -0.133 0.000 1.120 62 F HN 0.272 nan 8.300 nan 0.000 0.493 63 T N -0.296 114.282 114.554 0.040 0.000 2.916 63 T HA 0.770 5.120 4.350 -0.000 0.000 0.292 63 T C -1.184 173.501 174.700 -0.024 0.000 1.055 63 T CA -0.877 61.222 62.100 -0.002 0.000 1.009 63 T CB 2.536 71.385 68.868 -0.032 0.000 1.118 63 T HN 0.492 nan 8.240 nan 0.000 0.497 64 D N -0.017 120.358 120.400 -0.042 0.000 2.610 64 D HA 0.584 5.223 4.640 -0.000 0.000 0.271 64 D C 1.184 177.445 176.300 -0.065 0.000 1.174 64 D CA -0.607 53.349 54.000 -0.074 0.000 0.949 64 D CB 1.049 41.774 40.800 -0.125 0.000 1.430 64 D HN 0.657 nan 8.370 nan 0.000 0.467 65 A N 0.355 123.129 122.820 -0.075 0.000 1.933 65 A HA 0.108 4.427 4.320 -0.000 0.000 0.218 65 A C 2.104 179.658 177.584 -0.049 0.000 1.175 65 A CA 2.586 54.588 52.037 -0.058 0.000 0.628 65 A CB -1.288 17.676 19.000 -0.061 0.000 0.814 65 A HN 0.803 nan 8.150 nan 0.000 0.444 66 A N -1.468 121.319 122.820 -0.056 0.000 2.019 66 A HA 0.280 4.599 4.320 -0.000 0.000 0.219 66 A C 2.160 179.735 177.584 -0.016 0.000 1.164 66 A CA 1.633 53.649 52.037 -0.035 0.000 0.644 66 A CB -1.268 17.709 19.000 -0.037 0.000 0.805 66 A HN 1.977 nan 8.150 nan 0.000 0.449 67 G N -0.423 108.365 108.800 -0.019 0.000 2.203 67 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.263 67 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.263 67 G C -0.063 174.843 174.900 0.010 0.000 1.012 67 G CA 0.588 45.682 45.100 -0.009 0.000 0.749 67 G HN 0.624 nan 8.290 nan 0.000 0.512 68 D N 0.963 121.384 120.400 0.035 0.000 2.346 68 D HA 0.418 5.058 4.640 -0.000 0.000 0.260 68 D C -1.782 174.557 176.300 0.066 0.000 1.252 68 D CA -1.586 52.466 54.000 0.086 0.000 0.895 68 D CB 0.763 41.655 40.800 0.154 0.000 1.097 68 D HN 0.152 nan 8.370 nan 0.000 0.489 69 P HA 0.025 nan 4.420 nan 0.000 0.264 69 P C 0.304 177.469 177.300 -0.226 0.000 1.193 69 P CA 0.386 63.450 63.100 -0.059 0.000 0.763 69 P CB 0.401 32.078 31.700 -0.039 0.000 0.810 70 M N -0.725 118.681 119.600 -0.322 0.000 2.966 70 M HA -0.256 4.224 4.480 -0.000 0.000 0.199 70 M C -0.772 175.062 176.300 -0.777 0.000 0.610 70 M CA 1.507 56.441 55.300 -0.610 0.000 0.760 70 M CB -1.916 30.195 32.600 -0.816 0.000 2.724 70 M HN 0.325 nan 8.290 nan 0.000 0.289 71 Y N 0.424 120.720 120.300 -0.008 0.000 2.477 71 Y HA 0.730 5.280 4.550 -0.000 0.000 0.347 71 Y C -0.073 175.816 175.900 -0.018 0.000 0.981 71 Y CA -1.223 56.877 58.100 -0.001 0.000 1.033 71 Y CB 1.231 39.700 38.460 0.015 0.000 1.245 71 Y HN -0.036 nan 8.280 nan 0.000 0.455 72 L N 3.245 124.548 121.223 0.132 0.000 2.276 72 L HA 0.475 4.815 4.340 -0.000 0.000 0.286 72 L C -0.341 176.537 176.870 0.012 0.000 1.061 72 L CA -0.395 54.459 54.840 0.024 0.000 0.807 72 L CB 1.170 43.233 42.059 0.007 0.000 1.177 72 L HN 0.682 nan 8.230 nan 0.000 0.429 73 T N 2.962 117.440 114.554 -0.126 0.000 2.749 73 T HA 0.489 4.839 4.350 -0.000 0.000 0.287 73 T C -0.419 174.070 174.700 -0.352 0.000 0.970 73 T CA -0.288 61.728 62.100 -0.139 0.000 0.980 73 T CB 0.432 69.254 68.868 -0.076 0.000 0.924 73 T HN 0.066 nan 8.240 nan 0.000 0.456 74 F N 1.939 121.648 119.950 -0.402 0.000 2.404 74 F HA 0.524 5.051 4.527 -0.000 0.000 0.339 74 F C 1.041 176.780 175.800 -0.102 0.000 1.105 74 F CA -0.601 57.179 58.000 -0.366 0.000 1.087 74 F CB 1.633 40.167 39.000 -0.775 0.000 1.143 74 F HN 0.374 nan 8.300 nan 0.000 0.491 75 T N 1.397 116.069 114.554 0.197 0.000 2.881 75 T HA 0.344 4.694 4.350 -0.000 0.000 0.290 75 T C -0.487 174.222 174.700 0.014 0.000 1.000 75 T CA -1.019 61.175 62.100 0.156 0.000 0.978 75 T CB 1.360 70.242 68.868 0.022 0.000 0.997 75 T HN 0.632 nan 8.240 nan 0.000 0.443 76 S N 2.748 118.312 115.700 -0.228 0.000 2.566 76 S HA 0.057 4.527 4.470 -0.000 0.000 0.280 76 S C 0.759 175.214 174.600 -0.241 0.000 1.343 76 S CA -0.333 57.508 58.200 -0.597 0.000 1.036 76 S CB 0.637 63.555 63.200 -0.470 0.000 0.866 76 S HN 0.757 nan 8.310 nan 0.000 0.526 77 Q N 0.266 119.940 119.800 -0.209 0.000 2.319 77 Q HA 0.023 4.362 4.340 -0.000 0.000 0.202 77 Q C 0.291 176.250 176.000 -0.068 0.000 0.896 77 Q CA 0.368 56.112 55.803 -0.097 0.000 0.942 77 Q CB 0.040 28.742 28.738 -0.060 0.000 1.083 77 Q HN 0.952 nan 8.270 nan 0.000 0.510 78 D N -1.336 119.019 120.400 -0.074 0.000 2.340 78 D HA 0.036 4.676 4.640 -0.000 0.000 0.220 78 D C 1.196 177.476 176.300 -0.033 0.000 1.039 78 D CA 0.790 54.769 54.000 -0.036 0.000 0.866 78 D CB 0.124 40.917 40.800 -0.012 0.000 0.913 78 D HN 0.203 nan 8.370 nan 0.000 0.523 79 G N 0.570 109.341 108.800 -0.049 0.000 2.199 79 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.254 79 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.254 79 G C 1.014 175.873 174.900 -0.068 0.000 0.982 79 G CA 0.231 45.302 45.100 -0.048 0.000 0.632 79 G HN 0.358 nan 8.290 nan 0.000 0.529 80 N N 1.003 119.647 118.700 -0.094 0.000 2.412 80 N HA 0.031 4.771 4.740 -0.000 0.000 0.184 80 N C 1.017 176.354 175.510 -0.288 0.000 1.101 80 N CA 0.762 53.696 53.050 -0.192 0.000 0.881 80 N CB -0.307 38.041 38.487 -0.232 0.000 0.969 80 N HN 0.746 nan 8.380 nan 0.000 0.459 81 N N 0.864 119.463 118.700 -0.168 0.000 2.740 81 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 81 N C -1.247 174.212 175.510 -0.085 0.000 1.062 81 N CA 0.206 53.194 53.050 -0.103 0.000 0.704 81 N CB -1.318 37.121 38.487 -0.080 0.000 0.968 81 N HN 0.467 nan 8.380 nan 0.000 0.547 82 H N 0.958 120.089 119.070 0.102 0.000 2.722 82 H HA 0.259 4.814 4.556 -0.000 0.000 0.328 82 H C 0.065 175.600 175.328 0.344 0.000 1.067 82 H CA 0.424 56.605 56.048 0.222 0.000 1.447 82 H CB 0.842 30.787 29.762 0.304 0.000 1.469 82 H HN 0.247 nan 8.280 nan 0.000 0.544 83 Q N 2.871 122.916 119.800 0.407 0.000 2.372 83 Q HA 0.385 4.724 4.340 -0.000 0.000 0.273 83 Q C -1.190 175.004 176.000 0.324 0.000 1.078 83 Q CA -0.985 55.007 55.803 0.316 0.000 0.806 83 Q CB 2.564 31.391 28.738 0.147 0.000 1.332 83 Q HN 0.586 nan 8.270 nan 0.000 0.435 84 F N -1.696 118.341 119.950 0.147 0.000 2.593 84 F HA 0.832 5.359 4.527 -0.000 0.000 0.320 84 F C -0.306 175.564 175.800 0.116 0.000 1.060 84 F CA -0.961 57.072 58.000 0.054 0.000 0.940 84 F CB 1.297 40.258 39.000 -0.065 0.000 1.268 84 F HN 0.408 nan 8.300 nan 0.000 0.475 85 T N -0.855 113.800 114.554 0.169 0.000 2.945 85 T HA 0.807 5.157 4.350 -0.000 0.000 0.286 85 T C -0.428 174.406 174.700 0.222 0.000 1.025 85 T CA -0.317 61.842 62.100 0.097 0.000 1.039 85 T CB 1.600 70.435 68.868 -0.056 0.000 1.068 85 T HN 1.048 nan 8.240 nan 0.000 0.497 86 T N -1.450 113.253 114.554 0.250 0.000 2.883 86 T HA 0.722 5.072 4.350 -0.000 0.000 0.301 86 T C -1.020 173.844 174.700 0.273 0.000 1.158 86 T CA -1.231 61.026 62.100 0.262 0.000 1.007 86 T CB 1.856 70.895 68.868 0.284 0.000 1.186 86 T HN 1.028 nan 8.240 nan 0.000 0.499 87 K N 0.168 120.696 120.400 0.213 0.000 2.281 87 K HA 0.810 5.130 4.320 -0.000 0.000 0.242 87 K C -1.393 175.238 176.600 0.050 0.000 0.971 87 K CA -1.113 55.261 56.287 0.145 0.000 0.834 87 K CB 2.093 34.690 32.500 0.163 0.000 1.181 87 K HN 0.380 nan 8.250 nan 0.000 0.435 88 V N 2.635 122.512 119.914 -0.062 0.000 2.378 88 V HA 0.403 4.522 4.120 -0.000 0.000 0.288 88 V C -0.688 175.377 176.094 -0.049 0.000 1.016 88 V CA -0.706 61.505 62.300 -0.148 0.000 0.840 88 V CB 0.468 31.964 31.823 -0.545 0.000 0.994 88 V HN 0.799 nan 8.190 nan 0.000 0.431 89 I N 2.248 122.899 120.570 0.135 0.000 2.969 89 I HA 1.102 5.272 4.170 -0.000 0.000 0.307 89 I C 0.172 176.547 176.117 0.430 0.000 1.149 89 I CA -0.647 60.799 61.300 0.243 0.000 1.008 89 I CB 2.025 40.142 38.000 0.196 0.000 1.232 89 I HN 0.609 nan 8.210 nan 0.000 0.435 90 G N 1.567 110.608 108.800 0.403 0.000 2.788 90 G HA2 0.679 4.639 3.960 -0.000 0.000 0.293 90 G HA3 0.679 4.639 3.960 -0.000 0.000 0.293 90 G C -1.611 173.436 174.900 0.245 0.000 1.392 90 G CA -0.934 44.346 45.100 0.300 0.000 0.810 90 G HN 0.471 nan 8.290 nan 0.000 0.508 91 K N 0.954 121.458 120.400 0.174 0.000 2.270 91 K HA 0.421 4.741 4.320 -0.000 0.000 0.255 91 K C -0.591 176.045 176.600 0.061 0.000 0.936 91 K CA -0.613 55.753 56.287 0.132 0.000 0.809 91 K CB 2.244 34.822 32.500 0.130 0.000 1.131 91 K HN 0.806 nan 8.250 nan 0.000 0.427 92 D N -0.229 120.208 120.400 0.062 0.000 2.511 92 D HA 0.071 4.711 4.640 -0.000 0.000 0.276 92 D C 0.988 177.262 176.300 -0.043 0.000 1.220 92 D CA -0.281 53.730 54.000 0.018 0.000 1.077 92 D CB 0.188 41.017 40.800 0.049 0.000 1.126 92 D HN 0.313 nan 8.370 nan 0.000 0.583 93 S N -0.488 115.175 115.700 -0.062 0.000 2.356 93 S HA -0.242 4.228 4.470 -0.000 0.000 0.223 93 S C 1.768 176.269 174.600 -0.164 0.000 1.032 93 S CA 1.062 59.211 58.200 -0.085 0.000 1.005 93 S CB -0.505 62.659 63.200 -0.060 0.000 0.867 93 S HN 0.477 nan 8.310 nan 0.000 0.449 94 R N 1.851 122.178 120.500 -0.289 0.000 2.343 94 R HA 0.070 4.410 4.340 -0.000 0.000 0.202 94 R C 0.089 176.009 176.300 -0.632 0.000 1.023 94 R CA 0.829 56.617 56.100 -0.520 0.000 1.084 94 R CB -1.535 28.300 30.300 -0.775 0.000 0.956 94 R HN 0.550 nan 8.270 nan 0.000 0.478 95 D N -2.084 118.125 120.400 -0.319 0.000 2.870 95 D HA -0.241 4.399 4.640 -0.000 0.000 0.228 95 D C -1.030 175.275 176.300 0.007 0.000 1.147 95 D CA 0.730 54.650 54.000 -0.133 0.000 0.757 95 D CB -1.456 39.294 40.800 -0.084 0.000 1.091 95 D HN 0.355 nan 8.370 nan 0.000 0.429 96 F N 0.179 120.150 119.950 0.036 0.000 2.377 96 F HA 0.328 4.855 4.527 -0.000 0.000 0.328 96 F C 1.379 177.212 175.800 0.056 0.000 1.094 96 F CA -1.432 56.591 58.000 0.040 0.000 1.093 96 F CB 0.673 39.694 39.000 0.035 0.000 1.214 96 F HN -0.186 nan 8.300 nan 0.000 0.518 97 D N 2.786 123.349 120.400 0.273 0.000 2.450 97 D HA 0.231 4.871 4.640 -0.000 0.000 0.247 97 D C -0.194 176.211 176.300 0.177 0.000 1.162 97 D CA 0.620 54.730 54.000 0.184 0.000 0.879 97 D CB 0.585 41.460 40.800 0.124 0.000 1.163 97 D HN 0.376 nan 8.370 nan 0.000 0.472 98 I N -1.378 119.303 120.570 0.185 0.000 3.042 98 I HA 0.702 4.872 4.170 -0.000 0.000 0.310 98 I C -0.536 175.699 176.117 0.197 0.000 1.117 98 I CA -0.899 60.507 61.300 0.177 0.000 1.003 98 I CB 2.398 40.512 38.000 0.190 0.000 1.228 98 I HN 0.219 nan 8.210 nan 0.000 0.443 99 S N 1.550 117.339 115.700 0.149 0.000 2.564 99 S HA 0.747 5.216 4.470 -0.000 0.000 0.274 99 S C -3.037 171.573 174.600 0.018 0.000 1.124 99 S CA -1.260 56.992 58.200 0.087 0.000 0.869 99 S CB 1.822 65.027 63.200 0.008 0.000 1.105 99 S HN 0.672 nan 8.310 nan 0.000 0.472 100 P HA 0.336 nan 4.420 nan 0.000 0.277 100 P C -0.956 176.296 177.300 -0.079 0.000 1.271 100 P CA -0.675 62.335 63.100 -0.150 0.000 0.795 100 P CB 0.511 32.014 31.700 -0.328 0.000 1.101 101 K N -0.089 120.291 120.400 -0.032 0.000 2.382 101 K HA 0.308 4.628 4.320 -0.000 0.000 0.275 101 K C -0.475 176.131 176.600 0.011 0.000 1.009 101 K CA -0.176 56.094 56.287 -0.028 0.000 0.970 101 K CB 0.213 32.697 32.500 -0.028 0.000 0.934 101 K HN 0.191 nan 8.250 nan 0.000 0.479 102 V N 4.086 123.976 119.914 -0.041 0.000 2.443 102 V HA 0.089 4.209 4.120 -0.000 0.000 0.293 102 V C -0.078 175.988 176.094 -0.046 0.000 1.021 102 V CA -0.941 61.342 62.300 -0.029 0.000 0.848 102 V CB 1.301 33.053 31.823 -0.118 0.000 0.998 102 V HN 0.879 nan 8.190 nan 0.000 0.424 103 N N 4.119 122.812 118.700 -0.012 0.000 2.710 103 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 103 N C 1.188 176.677 175.510 -0.034 0.000 1.059 103 N CA 1.523 54.559 53.050 -0.024 0.000 0.720 103 N CB -0.789 37.684 38.487 -0.024 0.000 0.983 103 N HN 1.528 nan 8.380 nan 0.000 0.544 104 G N -1.527 107.253 108.800 -0.034 0.000 2.175 104 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 104 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 104 G C -0.327 174.547 174.900 -0.042 0.000 0.982 104 G CA 0.515 45.594 45.100 -0.036 0.000 0.641 104 G HN 0.438 nan 8.290 nan 0.000 0.527 105 E N 0.435 120.599 120.200 -0.060 0.000 2.314 105 E HA 0.332 4.682 4.350 -0.000 0.000 0.272 105 E C -0.820 175.728 176.600 -0.086 0.000 0.884 105 E CA -0.867 55.492 56.400 -0.069 0.000 0.753 105 E CB 1.144 30.797 29.700 -0.079 0.000 1.213 105 E HN 0.253 nan 8.360 nan 0.000 0.432 106 N N 1.932 120.592 118.700 -0.067 0.000 2.499 106 N HA 0.065 4.805 4.740 -0.000 0.000 0.281 106 N C 0.871 176.332 175.510 -0.083 0.000 1.098 106 N CA -0.211 52.800 53.050 -0.065 0.000 0.979 106 N CB 1.788 40.257 38.487 -0.030 0.000 1.121 106 N HN 0.315 nan 8.380 nan 0.000 0.466 107 L N 3.336 124.500 121.223 -0.100 0.000 2.095 107 L HA 0.172 4.511 4.340 -0.000 0.000 0.204 107 L C 0.333 177.185 176.870 -0.031 0.000 1.080 107 L CA 1.369 56.152 54.840 -0.095 0.000 0.759 107 L CB 0.279 42.269 42.059 -0.114 0.000 0.914 107 L HN 0.349 nan 8.230 nan 0.000 0.439 108 V N 0.043 119.953 119.914 -0.007 0.000 2.808 108 V HA 0.743 4.863 4.120 -0.000 0.000 0.308 108 V C -0.240 175.873 176.094 0.031 0.000 1.099 108 V CA 0.066 62.376 62.300 0.017 0.000 0.920 108 V CB 1.003 32.848 31.823 0.037 0.000 1.014 108 V HN 0.733 nan 8.190 nan 0.000 0.425 109 G N 4.916 113.730 108.800 0.023 0.000 2.756 109 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.678 109 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.678 109 G C -0.912 174.009 174.900 0.034 0.000 1.349 109 G CA -0.171 44.949 45.100 0.034 0.000 0.847 109 G HN 0.838 nan 8.290 nan 0.000 0.548 110 D N 0.648 121.075 120.400 0.046 0.000 2.329 110 D HA 0.439 5.079 4.640 -0.000 0.000 0.246 110 D C 0.339 176.669 176.300 0.051 0.000 1.111 110 D CA -0.177 53.848 54.000 0.042 0.000 0.941 110 D CB 0.577 41.405 40.800 0.048 0.000 1.169 110 D HN 0.382 nan 8.370 nan 0.000 0.441 111 D N 0.190 120.613 120.400 0.038 0.000 2.493 111 D HA 0.183 4.823 4.640 -0.000 0.000 0.240 111 D C 0.224 176.552 176.300 0.047 0.000 1.142 111 D CA 0.201 54.223 54.000 0.036 0.000 0.872 111 D CB 0.571 41.384 40.800 0.022 0.000 1.173 111 D HN 0.082 nan 8.370 nan 0.000 0.467 112 V N -1.018 118.927 119.914 0.052 0.000 3.160 112 V HA 0.601 4.720 4.120 -0.000 0.000 0.310 112 V C -0.288 175.828 176.094 0.038 0.000 1.181 112 V CA -1.113 61.219 62.300 0.054 0.000 1.047 112 V CB 1.811 33.679 31.823 0.075 0.000 1.068 112 V HN 0.204 nan 8.190 nan 0.000 0.441 113 V N 2.861 122.795 119.914 0.033 0.000 2.498 113 V HA 0.344 4.464 4.120 -0.000 0.000 0.279 113 V C 0.492 176.601 176.094 0.025 0.000 1.048 113 V CA -0.383 61.930 62.300 0.022 0.000 0.967 113 V CB 1.061 32.901 31.823 0.028 0.000 0.988 113 V HN 0.747 nan 8.190 nan 0.000 0.473 114 L N 3.780 125.002 121.223 -0.002 0.000 2.467 114 L HA 0.354 4.694 4.340 -0.000 0.000 0.270 114 L C 1.078 178.004 176.870 0.094 0.000 1.205 114 L CA -0.139 54.705 54.840 0.007 0.000 0.828 114 L CB 0.287 42.246 42.059 -0.167 0.000 1.101 114 L HN 0.799 nan 8.230 nan 0.000 0.479 115 A N 2.024 124.894 122.820 0.084 0.000 2.555 115 A HA 0.138 4.457 4.320 -0.000 0.000 0.233 115 A C 0.444 178.117 177.584 0.149 0.000 1.060 115 A CA -0.141 51.945 52.037 0.082 0.000 0.759 115 A CB -0.282 18.734 19.000 0.027 0.000 0.995 115 A HN 0.734 nan 8.150 nan 0.000 0.506 116 T N 1.764 116.366 114.554 0.080 0.000 2.928 116 T HA 0.446 4.796 4.350 -0.000 0.000 0.305 116 T C 1.625 176.304 174.700 -0.035 0.000 1.035 116 T CA 1.078 63.205 62.100 0.045 0.000 1.145 116 T CB 0.675 69.553 68.868 0.017 0.000 0.963 116 T HN 2.091 nan 8.240 nan 0.000 0.545 117 G N 3.135 111.849 108.800 -0.143 0.000 5.045 117 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.229 117 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.229 117 G C 0.261 174.937 174.900 -0.374 0.000 1.440 117 G CA 0.397 45.362 45.100 -0.225 0.000 0.936 117 G HN 1.636 nan 8.290 nan 0.000 0.690 118 S N -0.786 114.801 115.700 -0.187 0.000 2.638 118 S HA 0.739 5.209 4.470 -0.000 0.000 0.274 118 S C -1.166 173.454 174.600 0.034 0.000 1.157 118 S CA 0.347 58.485 58.200 -0.103 0.000 0.826 118 S CB 2.539 65.692 63.200 -0.079 0.000 1.139 118 S HN 1.455 nan 8.310 nan 0.000 0.474 119 Q N 0.825 120.658 119.800 0.054 0.000 2.275 119 Q HA 0.421 4.761 4.340 -0.000 0.000 0.266 119 Q C -2.148 173.640 176.000 -0.354 0.000 1.002 119 Q CA -0.168 55.544 55.803 -0.151 0.000 0.761 119 Q CB 1.487 30.119 28.738 -0.176 0.000 1.255 119 Q HN 0.678 nan 8.270 nan 0.000 0.446 120 D N 4.050 124.204 120.400 -0.410 0.000 2.348 120 D HA 0.240 4.880 4.640 -0.000 0.000 0.253 120 D C -0.662 175.087 176.300 -0.918 0.000 1.161 120 D CA 0.580 54.264 54.000 -0.527 0.000 0.876 120 D CB 0.373 40.912 40.800 -0.435 0.000 1.160 120 D HN 0.410 nan 8.370 nan 0.000 0.459 121 F N 1.300 120.958 119.950 -0.487 0.000 2.522 121 F HA 0.474 5.001 4.527 -0.001 0.000 0.324 121 F C -0.049 175.342 175.800 -0.683 0.000 1.077 121 F CA -1.092 56.612 58.000 -0.494 0.000 0.944 121 F CB 1.353 40.248 39.000 -0.176 0.000 1.175 121 F HN 0.115 nan 8.300 nan 0.000 0.468 122 F N 1.600 121.687 119.950 0.228 0.000 2.467 122 F HA 0.554 5.081 4.527 -0.000 0.000 0.336 122 F C -0.467 175.398 175.800 0.109 0.000 1.123 122 F CA -1.256 56.828 58.000 0.140 0.000 0.964 122 F CB 1.421 40.477 39.000 0.094 0.000 1.136 122 F HN -0.041 nan 8.300 nan 0.000 0.447 123 V N 4.803 124.881 119.914 0.274 0.000 2.408 123 V HA 0.450 4.569 4.120 -0.000 0.000 0.267 123 V C 0.043 176.250 176.094 0.188 0.000 1.047 123 V CA -0.608 61.811 62.300 0.198 0.000 0.937 123 V CB 0.586 32.547 31.823 0.230 0.000 0.999 123 V HN 0.631 nan 8.190 nan 0.000 0.472 124 R N 2.795 123.389 120.500 0.157 0.000 2.599 124 R HA 0.471 4.811 4.340 -0.000 0.000 0.295 124 R C -0.052 176.317 176.300 0.114 0.000 0.963 124 R CA -0.476 55.696 56.100 0.118 0.000 0.883 124 R CB 2.251 32.617 30.300 0.110 0.000 1.171 124 R HN 0.800 nan 8.270 nan 0.000 0.450 125 S N 2.490 118.235 115.700 0.075 0.000 2.562 125 S HA 0.195 4.665 4.470 -0.000 0.000 0.281 125 S C 1.305 175.950 174.600 0.075 0.000 1.333 125 S CA -0.508 57.743 58.200 0.084 0.000 1.052 125 S CB 0.662 63.841 63.200 -0.034 0.000 0.884 125 S HN 0.483 nan 8.310 nan 0.000 0.506 126 I N 1.770 122.401 120.570 0.102 0.000 3.098 126 I HA 0.442 4.612 4.170 -0.000 0.000 0.241 126 I C 1.453 177.579 176.117 0.015 0.000 1.081 126 I CA 1.003 62.332 61.300 0.048 0.000 1.487 126 I CB -1.400 36.603 38.000 0.006 0.000 1.366 126 I HN 0.955 nan 8.210 nan 0.000 0.463 127 G N 0.597 109.424 108.800 0.045 0.000 2.356 127 G HA2 0.165 4.125 3.960 -0.000 0.000 0.288 127 G HA3 0.165 4.125 3.960 -0.000 0.000 0.288 127 G C -1.401 173.540 174.900 0.070 0.000 1.302 127 G CA -0.268 44.843 45.100 0.018 0.000 0.887 127 G HN 0.246 nan 8.290 nan 0.000 0.521 128 S N -0.682 115.047 115.700 0.048 0.000 2.482 128 S HA 0.587 5.057 4.470 -0.000 0.000 0.303 128 S C 0.742 175.359 174.600 0.029 0.000 1.091 128 S CA -0.471 57.773 58.200 0.073 0.000 1.057 128 S CB 2.552 65.820 63.200 0.113 0.000 1.031 128 S HN 0.877 nan 8.310 nan 0.000 0.485 129 K N 2.197 122.609 120.400 0.020 0.000 2.217 129 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 129 K C 1.949 178.566 176.600 0.029 0.000 1.051 129 K CA 1.203 57.495 56.287 0.009 0.000 0.952 129 K CB -0.708 31.789 32.500 -0.005 0.000 0.736 129 K HN 0.836 nan 8.250 nan 0.000 0.453 130 G N 0.169 109.003 108.800 0.056 0.000 2.414 130 G HA2 0.149 4.108 3.960 -0.000 0.000 0.215 130 G HA3 0.149 4.108 3.960 -0.000 0.000 0.215 130 G C 0.635 175.575 174.900 0.065 0.000 1.188 130 G CA 0.568 45.712 45.100 0.074 0.000 0.783 130 G HN 0.654 nan 8.290 nan 0.000 0.537 131 G N -0.399 108.438 108.800 0.063 0.000 2.698 131 G HA2 0.009 3.969 3.960 -0.000 0.000 0.225 131 G HA3 0.009 3.969 3.960 -0.000 0.000 0.225 131 G C 0.125 175.047 174.900 0.036 0.000 1.345 131 G CA 0.114 45.233 45.100 0.032 0.000 0.871 131 G HN 1.204 nan 8.290 nan 0.000 0.540 132 K N -1.309 119.085 120.400 -0.009 0.000 3.278 132 K HA -0.176 4.144 4.320 -0.000 0.000 0.270 132 K C 0.640 177.146 176.600 -0.157 0.000 0.955 132 K CA 0.780 57.040 56.287 -0.045 0.000 0.723 132 K CB -1.682 30.822 32.500 0.006 0.000 1.382 132 K HN 0.658 nan 8.250 nan 0.000 0.461 133 L N 1.216 122.352 121.223 -0.146 0.000 2.477 133 L HA 0.204 4.544 4.340 -0.000 0.000 0.272 133 L C 1.206 177.947 176.870 -0.215 0.000 1.157 133 L CA -0.158 54.568 54.840 -0.191 0.000 0.889 133 L CB 0.464 42.445 42.059 -0.131 0.000 1.158 133 L HN 0.467 nan 8.230 nan 0.000 0.473 134 A N 3.659 126.279 122.820 -0.333 0.000 2.386 134 A HA 0.566 4.886 4.320 -0.000 0.000 0.248 134 A C 0.502 178.147 177.584 0.101 0.000 1.082 134 A CA -0.141 51.834 52.037 -0.102 0.000 0.789 134 A CB 0.489 19.457 19.000 -0.054 0.000 1.025 134 A HN 0.832 nan 8.150 nan 0.000 0.490 135 A N 0.391 123.255 122.820 0.073 0.000 2.425 135 A HA 0.618 4.938 4.320 -0.000 0.000 0.242 135 A C 0.881 178.564 177.584 0.164 0.000 1.077 135 A CA 0.722 52.828 52.037 0.114 0.000 0.781 135 A CB -0.195 18.838 19.000 0.055 0.000 1.020 135 A HN 2.685 nan 8.150 nan 0.000 0.494 136 G N 0.396 109.322 108.800 0.210 0.000 2.359 136 G HA2 0.346 4.306 3.960 -0.000 0.000 0.293 136 G HA3 0.346 4.306 3.960 -0.000 0.000 0.293 136 G C -1.260 173.754 174.900 0.190 0.000 1.300 136 G CA -0.943 44.236 45.100 0.131 0.000 0.888 136 G HN 0.732 nan 8.290 nan 0.000 0.541 137 K N -0.059 120.375 120.400 0.056 0.000 2.201 137 K HA 0.584 4.903 4.320 -0.000 0.000 0.278 137 K C -1.365 175.234 176.600 -0.002 0.000 1.027 137 K CA -0.249 56.105 56.287 0.112 0.000 0.909 137 K CB 1.089 33.631 32.500 0.071 0.000 1.062 137 K HN 0.402 nan 8.250 nan 0.000 0.465 138 Y N 0.615 121.038 120.300 0.205 0.000 2.393 138 Y HA 0.316 4.865 4.550 -0.000 0.000 0.341 138 Y C 0.456 176.539 175.900 0.305 0.000 0.988 138 Y CA -0.647 57.616 58.100 0.271 0.000 1.078 138 Y CB 2.213 40.928 38.460 0.425 0.000 1.203 138 Y HN 0.599 nan 8.280 nan 0.000 0.453 139 T N -1.013 113.742 114.554 0.335 0.000 2.906 139 T HA 0.697 5.046 4.350 -0.000 0.000 0.295 139 T C -1.547 173.122 174.700 -0.053 0.000 1.075 139 T CA -0.751 61.476 62.100 0.211 0.000 1.005 139 T CB 2.589 71.505 68.868 0.079 0.000 1.136 139 T HN 0.431 nan 8.240 nan 0.000 0.498 140 D N -0.290 119.957 120.400 -0.254 0.000 2.753 140 D HA 0.610 5.250 4.640 -0.000 0.000 0.224 140 D C -1.366 174.778 176.300 -0.260 0.000 1.213 140 D CA -0.407 53.300 54.000 -0.488 0.000 0.833 140 D CB 2.283 42.398 40.800 -1.142 0.000 1.607 140 D HN 0.959 nan 8.370 nan 0.000 0.463 141 A N 2.264 124.965 122.820 -0.199 0.000 2.277 141 A HA 0.609 4.929 4.320 -0.000 0.000 0.318 141 A C -0.889 176.623 177.584 -0.121 0.000 1.339 141 A CA -0.519 51.444 52.037 -0.124 0.000 0.875 141 A CB 0.592 19.542 19.000 -0.084 0.000 1.158 141 A HN 0.289 nan 8.150 nan 0.000 0.514 142 V N 2.693 122.545 119.914 -0.103 0.000 2.398 142 V HA 0.435 4.555 4.120 -0.000 0.000 0.286 142 V C 0.346 176.411 176.094 -0.049 0.000 1.026 142 V CA -0.315 61.946 62.300 -0.066 0.000 0.868 142 V CB 1.802 33.611 31.823 -0.024 0.000 0.982 142 V HN 0.857 nan 8.190 nan 0.000 0.443 143 T N 4.473 118.993 114.554 -0.057 0.000 2.799 143 T HA 0.486 4.836 4.350 -0.000 0.000 0.286 143 T C -0.213 174.388 174.700 -0.164 0.000 0.973 143 T CA -0.277 61.769 62.100 -0.089 0.000 1.035 143 T CB 1.376 70.195 68.868 -0.080 0.000 0.932 143 T HN 0.372 nan 8.240 nan 0.000 0.469 144 V N 4.323 124.090 119.914 -0.244 0.000 2.313 144 V HA 0.325 4.444 4.120 -0.000 0.000 0.278 144 V C 0.368 176.277 176.094 -0.309 0.000 1.017 144 V CA -0.748 61.271 62.300 -0.467 0.000 0.823 144 V CB 1.195 32.660 31.823 -0.597 0.000 1.010 144 V HN 0.947 nan 8.190 nan 0.000 0.443 145 T N 4.885 119.268 114.554 -0.286 0.000 2.744 145 T HA 0.507 4.857 4.350 -0.000 0.000 0.291 145 T C -0.145 174.448 174.700 -0.179 0.000 0.957 145 T CA -0.263 61.727 62.100 -0.183 0.000 1.002 145 T CB 1.360 70.149 68.868 -0.132 0.000 0.919 145 T HN 0.339 nan 8.240 nan 0.000 0.468 146 V N 3.591 123.429 119.914 -0.125 0.000 2.378 146 V HA 0.316 4.435 4.120 -0.000 0.000 0.288 146 V C 0.242 176.298 176.094 -0.062 0.000 1.016 146 V CA -0.790 61.452 62.300 -0.096 0.000 0.840 146 V CB 1.677 33.462 31.823 -0.064 0.000 0.994 146 V HN 0.908 nan 8.190 nan 0.000 0.431 147 S N 5.211 120.875 115.700 -0.059 0.000 2.411 147 S HA 0.277 4.746 4.470 -0.000 0.000 0.304 147 S C 0.337 174.920 174.600 -0.029 0.000 1.098 147 S CA -0.504 57.671 58.200 -0.041 0.000 1.068 147 S CB -0.315 62.860 63.200 -0.041 0.000 1.032 147 S HN 0.725 nan 8.310 nan 0.000 0.511 148 N N 3.560 122.251 118.700 -0.015 0.000 2.492 148 N HA 0.049 4.788 4.740 -0.000 0.000 0.262 148 N C 0.471 175.981 175.510 -0.001 0.000 1.202 148 N CA -0.197 52.853 53.050 0.000 0.000 0.926 148 N CB 0.470 38.966 38.487 0.015 0.000 1.078 148 N HN 0.515 nan 8.380 nan 0.000 0.454 149 Q N 0.000 119.802 119.800 0.003 0.000 2.315 149 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 149 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 149 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481