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 1z9d_1_C DATA FIRST_RESID 4 DATA SEQUENCE EPKYQRILIK LSGEALAGEK GVGIDIPTVQ AIAKEIAEVH VSGVQIALVI DATA SEQUENCE GGGNLWRGEP AADAGXDRVQ ADYTGXLGTV XNALVXADSL QHYGVDTRVQ DATA SEQUENCE TAIPXQNVAE PYIRGRALRH LEKNRIVVFG AGIGSPYFST DTTAALRAAE DATA SEQUENCE IEADAILXAK NGVDGVYNAD PKKDANAVKF DELTHGEVIK RGLKIXDATA DATA SEQUENCE STLSXDNDID LVVFNXNEAG NIQRVVFGEH IGTTVSNK 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.764 176.600 0.273 0.000 1.382 4 E CA 0.000 56.478 56.400 0.131 0.000 0.976 4 E CB 0.000 29.721 29.700 0.035 0.000 0.812 5 P HA 0.050 nan 4.420 nan 0.000 0.268 5 P C 0.575 177.868 177.300 -0.012 0.000 1.204 5 P CA -0.123 63.056 63.100 0.131 0.000 0.768 5 P CB 1.869 33.495 31.700 -0.124 0.000 0.842 6 K N 2.294 122.619 120.400 -0.124 0.000 2.209 6 K HA -0.102 4.218 4.320 0.000 0.000 0.204 6 K C -0.158 176.139 176.600 -0.506 0.000 1.048 6 K CA 1.006 57.082 56.287 -0.353 0.000 0.940 6 K CB -0.077 32.099 32.500 -0.541 0.000 0.729 6 K HN 0.495 nan 8.250 nan 0.000 0.451 7 Y N -0.332 119.927 120.300 -0.068 0.000 2.446 7 Y HA 0.174 4.724 4.550 0.000 0.000 0.345 7 Y C 0.570 176.437 175.900 -0.056 0.000 0.984 7 Y CA -1.118 56.948 58.100 -0.055 0.000 1.058 7 Y CB 2.145 40.566 38.460 -0.065 0.000 1.220 7 Y HN -0.133 nan 8.280 nan 0.000 0.455 8 Q N 0.913 120.794 119.800 0.135 0.000 2.391 8 Q HA 0.178 4.518 4.340 0.000 0.000 0.211 8 Q C 0.006 176.044 176.000 0.062 0.000 0.908 8 Q CA 0.391 56.235 55.803 0.068 0.000 0.920 8 Q CB 0.810 29.581 28.738 0.054 0.000 1.056 8 Q HN 0.462 nan 8.270 nan 0.000 0.523 9 R N 0.678 121.227 120.500 0.081 0.000 2.518 9 R HA 0.423 4.763 4.340 0.000 0.000 0.287 9 R C -1.636 174.680 176.300 0.027 0.000 1.135 9 R CA -0.458 55.675 56.100 0.055 0.000 0.967 9 R CB 0.658 30.995 30.300 0.061 0.000 1.212 9 R HN 0.138 nan 8.270 nan 0.000 0.422 10 I N 1.209 121.781 120.570 0.003 0.000 2.957 10 I HA 0.614 4.784 4.170 0.000 0.000 0.310 10 I C -1.468 174.649 176.117 0.000 0.000 1.063 10 I CA -1.145 60.126 61.300 -0.048 0.000 1.033 10 I CB 1.920 39.859 38.000 -0.101 0.000 1.230 10 I HN 0.554 nan 8.210 nan 0.000 0.447 11 L N 4.330 125.552 121.223 -0.002 0.000 2.372 11 L HA 0.630 4.970 4.340 0.000 0.000 0.273 11 L C -1.235 175.657 176.870 0.036 0.000 0.989 11 L CA -0.402 54.464 54.840 0.044 0.000 0.841 11 L CB 0.894 42.996 42.059 0.072 0.000 1.225 11 L HN 0.602 nan 8.230 nan 0.000 0.414 12 I N 5.025 125.622 120.570 0.044 0.000 2.371 12 I HA 0.238 4.408 4.170 0.000 0.000 0.290 12 I C 0.065 176.206 176.117 0.040 0.000 1.028 12 I CA -0.146 61.185 61.300 0.051 0.000 1.345 12 I CB 1.008 39.042 38.000 0.056 0.000 1.407 12 I HN 0.555 nan 8.210 nan 0.000 0.501 13 K N 7.948 128.364 120.400 0.025 0.000 2.240 13 K HA 0.591 4.912 4.320 0.000 0.000 0.271 13 K C -1.381 175.211 176.600 -0.014 0.000 1.018 13 K CA -0.505 55.789 56.287 0.012 0.000 0.874 13 K CB 0.922 33.425 32.500 0.006 0.000 1.098 13 K HN 0.581 nan 8.250 nan 0.000 0.458 14 L N 2.836 124.055 121.223 -0.006 0.000 2.342 14 L HA 0.373 4.713 4.340 0.000 0.000 0.271 14 L C 0.070 176.934 176.870 -0.011 0.000 1.008 14 L CA -0.905 53.923 54.840 -0.019 0.000 0.818 14 L CB 2.103 44.156 42.059 -0.011 0.000 1.296 14 L HN 0.749 nan 8.230 nan 0.000 0.427 15 S N 0.286 115.975 115.700 -0.019 0.000 2.616 15 S HA 0.313 4.783 4.470 0.000 0.000 0.277 15 S C 1.089 175.688 174.600 -0.001 0.000 1.234 15 S CA -0.140 58.055 58.200 -0.009 0.000 1.028 15 S CB 1.626 64.816 63.200 -0.017 0.000 0.988 15 S HN 0.795 nan 8.310 nan 0.000 0.522 16 G N 1.583 110.390 108.800 0.011 0.000 2.440 16 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 16 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 16 G C 1.240 176.146 174.900 0.009 0.000 1.154 16 G CA 0.699 45.809 45.100 0.017 0.000 0.767 16 G HN 0.812 nan 8.290 nan 0.000 0.552 17 E N 1.285 121.487 120.200 0.003 0.000 2.097 17 E HA -0.210 4.140 4.350 0.000 0.000 0.196 17 E C 2.811 179.407 176.600 -0.005 0.000 1.000 17 E CA 1.156 57.554 56.400 -0.002 0.000 0.804 17 E CB -0.880 28.815 29.700 -0.009 0.000 0.740 17 E HN 0.418 nan 8.360 nan 0.000 0.454 18 A N 0.988 123.802 122.820 -0.010 0.000 2.194 18 A HA -0.123 4.197 4.320 0.000 0.000 0.220 18 A C 2.123 179.703 177.584 -0.006 0.000 1.162 18 A CA 1.016 53.045 52.037 -0.013 0.000 0.674 18 A CB -0.476 18.511 19.000 -0.021 0.000 0.789 18 A HN 0.215 nan 8.150 nan 0.000 0.470 19 L N -2.516 118.706 121.223 -0.002 0.000 2.731 19 L HA 0.212 4.552 4.340 0.000 0.000 0.240 19 L C 2.478 179.349 176.870 0.003 0.000 1.120 19 L CA 0.598 55.438 54.840 0.000 0.000 0.913 19 L CB -0.210 41.851 42.059 0.002 0.000 1.213 19 L HN 0.316 nan 8.230 nan 0.000 0.515 20 A N 0.550 123.372 122.820 0.003 0.000 1.970 20 A HA 0.386 4.706 4.320 0.000 0.000 0.216 20 A C 1.529 179.115 177.584 0.003 0.000 1.170 20 A CA 1.109 53.149 52.037 0.005 0.000 0.645 20 A CB -0.321 18.682 19.000 0.005 0.000 0.816 20 A HN 0.458 nan 8.150 nan 0.000 0.447 21 G N -0.686 108.115 108.800 0.001 0.000 2.542 21 G HA2 -0.261 3.699 3.960 0.000 0.000 0.235 21 G HA3 -0.261 3.699 3.960 0.000 0.000 0.235 21 G C 0.520 175.420 174.900 0.000 0.000 1.286 21 G CA 0.223 45.323 45.100 0.001 0.000 0.904 21 G HN 0.297 nan 8.290 nan 0.000 0.577 22 E N 0.701 120.902 120.200 0.001 0.000 2.037 22 E HA -0.249 4.101 4.350 0.000 0.000 0.214 22 E C 2.467 179.066 176.600 -0.001 0.000 1.041 22 E CA 1.939 58.339 56.400 0.000 0.000 0.872 22 E CB -0.598 29.103 29.700 0.002 0.000 0.785 22 E HN 0.604 nan 8.360 nan 0.000 0.476 23 K N -0.679 119.720 120.400 -0.000 0.000 1.998 23 K HA -0.236 4.084 4.320 0.000 0.000 0.228 23 K C 1.939 178.537 176.600 -0.004 0.000 1.053 23 K CA 2.070 58.356 56.287 -0.001 0.000 0.988 23 K CB -0.674 31.827 32.500 0.001 0.000 0.735 23 K HN 0.534 nan 8.250 nan 0.000 0.448 24 G N -0.496 108.302 108.800 -0.003 0.000 2.367 24 G HA2 -0.169 3.791 3.960 0.000 0.000 0.181 24 G HA3 -0.169 3.791 3.960 0.000 0.000 0.181 24 G C 0.024 174.922 174.900 -0.002 0.000 1.000 24 G CA 0.108 45.205 45.100 -0.005 0.000 0.693 24 G HN 0.450 nan 8.290 nan 0.000 0.480 25 V N -1.884 118.031 119.914 0.002 0.000 3.074 25 V HA 1.007 5.127 4.120 0.000 0.000 0.314 25 V C 0.948 177.051 176.094 0.014 0.000 1.117 25 V CA 0.118 62.423 62.300 0.009 0.000 1.014 25 V CB 1.277 33.104 31.823 0.007 0.000 1.057 25 V HN 2.249 nan 8.190 nan 0.000 0.438 26 G N 1.453 110.267 108.800 0.024 0.000 2.741 26 G HA2 -0.117 3.843 3.960 0.000 0.000 0.222 26 G HA3 -0.117 3.843 3.960 0.000 0.000 0.222 26 G C -0.897 174.014 174.900 0.018 0.000 1.364 26 G CA -0.082 45.032 45.100 0.023 0.000 0.866 26 G HN 1.446 nan 8.290 nan 0.000 0.555 27 I N 0.423 121.001 120.570 0.014 0.000 2.418 27 I HA 0.358 4.528 4.170 0.000 0.000 0.287 27 I C -0.822 175.297 176.117 0.004 0.000 1.008 27 I CA -0.501 60.804 61.300 0.008 0.000 1.104 27 I CB 1.957 39.960 38.000 0.006 0.000 1.264 27 I HN 0.517 nan 8.210 nan 0.000 0.438 28 D N 6.464 126.865 120.400 0.002 0.000 2.467 28 D HA 0.351 4.991 4.640 0.000 0.000 0.220 28 D C 1.127 177.425 176.300 -0.003 0.000 1.103 28 D CA -0.268 53.733 54.000 0.001 0.000 0.886 28 D CB 0.831 41.633 40.800 0.003 0.000 1.025 28 D HN 0.420 nan 8.370 nan 0.000 0.514 29 I N 4.953 125.517 120.570 -0.010 0.000 2.145 29 I HA -0.214 3.956 4.170 0.000 0.000 0.244 29 I C -0.486 175.622 176.117 -0.015 0.000 1.075 29 I CA 0.978 62.265 61.300 -0.022 0.000 1.332 29 I CB -1.155 36.824 38.000 -0.035 0.000 1.033 29 I HN 0.491 nan 8.210 nan 0.000 0.410 30 P HA -0.164 nan 4.420 nan 0.000 0.217 30 P C 1.515 178.826 177.300 0.019 0.000 1.148 30 P CA 1.707 64.816 63.100 0.014 0.000 0.828 30 P CB -0.230 31.480 31.700 0.017 0.000 0.783 31 T N -0.054 114.506 114.554 0.010 0.000 2.812 31 T HA -0.038 4.312 4.350 0.000 0.000 0.264 31 T C 1.993 176.698 174.700 0.008 0.000 1.042 31 T CA 1.107 63.212 62.100 0.010 0.000 1.140 31 T CB -0.777 68.094 68.868 0.005 0.000 0.870 31 T HN -0.094 nan 8.240 nan 0.000 0.445 32 V N 1.905 121.821 119.914 0.003 0.000 2.343 32 V HA -0.220 3.900 4.120 0.000 0.000 0.247 32 V C 2.562 178.665 176.094 0.016 0.000 1.051 32 V CA 1.614 63.914 62.300 0.000 0.000 1.036 32 V CB -0.795 31.020 31.823 -0.012 0.000 0.654 32 V HN 0.521 nan 8.190 nan 0.000 0.451 33 Q N 0.108 119.928 119.800 0.034 0.000 2.170 33 Q HA -0.147 4.193 4.340 0.000 0.000 0.203 33 Q C 2.441 178.496 176.000 0.091 0.000 0.976 33 Q CA 1.619 57.494 55.803 0.120 0.000 0.858 33 Q CB -0.438 28.379 28.738 0.130 0.000 0.907 33 Q HN 0.682 nan 8.270 nan 0.000 0.433 34 A N 1.130 123.976 122.820 0.042 0.000 1.902 34 A HA -0.169 4.151 4.320 0.000 0.000 0.217 34 A C 2.032 179.594 177.584 -0.038 0.000 1.181 34 A CA 1.188 53.228 52.037 0.004 0.000 0.623 34 A CB -0.548 18.459 19.000 0.013 0.000 0.818 34 A HN 0.307 nan 8.150 nan 0.000 0.443 35 I N -0.557 120.000 120.570 -0.022 0.000 2.353 35 I HA -0.169 4.001 4.170 0.000 0.000 0.248 35 I C 2.895 178.978 176.117 -0.056 0.000 1.119 35 I CA 0.875 62.158 61.300 -0.028 0.000 1.417 35 I CB -0.396 37.597 38.000 -0.010 0.000 1.078 35 I HN 0.330 nan 8.210 nan 0.000 0.421 36 A N 1.058 123.848 122.820 -0.050 0.000 1.930 36 A HA -0.237 4.083 4.320 0.000 0.000 0.217 36 A C 2.412 179.839 177.584 -0.261 0.000 1.175 36 A CA 1.703 53.707 52.037 -0.055 0.000 0.627 36 A CB -0.483 18.565 19.000 0.081 0.000 0.815 36 A HN 0.348 nan 8.150 nan 0.000 0.443 37 K N -0.246 119.836 120.400 -0.529 0.000 2.097 37 K HA -0.200 4.120 4.320 0.000 0.000 0.206 37 K C 1.980 178.333 176.600 -0.412 0.000 1.049 37 K CA 1.716 57.417 56.287 -0.975 0.000 0.933 37 K CB -0.118 31.881 32.500 -0.835 0.000 0.717 37 K HN 0.604 nan 8.250 nan 0.000 0.442 38 E N 0.529 120.600 120.200 -0.215 0.000 2.072 38 E HA -0.115 4.235 4.350 0.000 0.000 0.190 38 E C 1.931 178.494 176.600 -0.062 0.000 0.982 38 E CA 0.995 57.336 56.400 -0.098 0.000 0.803 38 E CB 0.008 29.683 29.700 -0.041 0.000 0.755 38 E HN 0.325 nan 8.360 nan 0.000 0.453 39 I N 0.841 121.375 120.570 -0.060 0.000 2.226 39 I HA -0.242 3.928 4.170 0.000 0.000 0.245 39 I C 2.504 178.622 176.117 0.001 0.000 1.100 39 I CA 0.896 62.184 61.300 -0.019 0.000 1.374 39 I CB -0.359 37.629 38.000 -0.021 0.000 1.057 39 I HN 0.203 nan 8.210 nan 0.000 0.413 40 A N 0.519 123.311 122.820 -0.047 0.000 1.908 40 A HA -0.293 4.028 4.320 0.000 0.000 0.218 40 A C 2.321 179.942 177.584 0.062 0.000 1.181 40 A CA 2.139 54.183 52.037 0.012 0.000 0.627 40 A CB -0.680 18.302 19.000 -0.031 0.000 0.818 40 A HN 0.544 nan 8.150 nan 0.000 0.445 41 E N -0.191 120.009 120.200 -0.000 0.000 2.077 41 E HA -0.131 4.219 4.350 0.000 0.000 0.193 41 E C 1.785 178.420 176.600 0.059 0.000 0.989 41 E CA 1.502 57.920 56.400 0.029 0.000 0.800 41 E CB -0.134 29.567 29.700 0.002 0.000 0.746 41 E HN 0.329 nan 8.360 nan 0.000 0.452 42 V N 1.267 121.209 119.914 0.046 0.000 2.427 42 V HA -0.233 3.887 4.120 0.000 0.000 0.248 42 V C 2.493 178.610 176.094 0.038 0.000 1.051 42 V CA 1.990 64.304 62.300 0.023 0.000 1.048 42 V CB -0.817 30.994 31.823 -0.020 0.000 0.666 42 V HN 0.495 nan 8.190 nan 0.000 0.456 43 H N 0.154 119.216 119.070 -0.014 0.000 2.489 43 H HA -0.117 4.439 4.556 0.000 0.000 0.295 43 H C 2.073 177.411 175.328 0.016 0.000 1.082 43 H CA 1.672 57.718 56.048 -0.004 0.000 1.295 43 H CB 0.295 30.058 29.762 0.002 0.000 1.380 43 H HN 0.337 nan 8.280 nan 0.000 0.548 44 V N 1.078 120.996 119.914 0.006 0.000 2.759 44 V HA -0.202 3.918 4.120 0.000 0.000 0.256 44 V C 2.714 178.794 176.094 -0.022 0.000 1.080 44 V CA 1.514 63.806 62.300 -0.014 0.000 1.101 44 V CB -0.551 31.302 31.823 0.050 0.000 0.698 44 V HN 0.549 nan 8.190 nan 0.000 0.477 45 S N 0.289 115.994 115.700 0.009 0.000 2.474 45 S HA 0.105 4.575 4.470 0.000 0.000 0.235 45 S C 1.745 176.346 174.600 0.001 0.000 0.997 45 S CA 1.112 59.358 58.200 0.077 0.000 0.949 45 S CB 0.160 63.441 63.200 0.134 0.000 0.766 45 S HN 1.164 nan 8.310 nan 0.000 0.517 46 G N -0.158 108.579 108.800 -0.106 0.000 2.179 46 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 46 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 46 G C -0.028 174.812 174.900 -0.100 0.000 0.990 46 G CA -0.152 44.877 45.100 -0.117 0.000 0.646 46 G HN 0.661 nan 8.290 nan 0.000 0.517 47 V N 1.626 121.480 119.914 -0.099 0.000 2.555 47 V HA 0.338 4.458 4.120 0.000 0.000 0.286 47 V C 0.954 177.041 176.094 -0.012 0.000 1.044 47 V CA 0.042 62.309 62.300 -0.055 0.000 1.026 47 V CB 1.420 33.193 31.823 -0.083 0.000 0.981 47 V HN 0.461 nan 8.190 nan 0.000 0.480 48 Q N 3.980 123.794 119.800 0.024 0.000 2.313 48 Q HA 0.511 4.851 4.340 0.000 0.000 0.266 48 Q C -0.693 175.352 176.000 0.075 0.000 0.989 48 Q CA 0.368 56.212 55.803 0.068 0.000 0.890 48 Q CB 0.950 29.726 28.738 0.063 0.000 1.200 48 Q HN 0.614 nan 8.270 nan 0.000 0.396 49 I N 1.281 121.910 120.570 0.099 0.000 2.608 49 I HA 0.744 4.915 4.170 0.000 0.000 0.295 49 I C -0.853 175.273 176.117 0.015 0.000 1.049 49 I CA -0.976 60.359 61.300 0.058 0.000 1.063 49 I CB 2.156 40.197 38.000 0.068 0.000 1.248 49 I HN 0.571 nan 8.210 nan 0.000 0.424 50 A N 6.411 129.237 122.820 0.011 0.000 2.449 50 A HA 0.904 5.224 4.320 0.000 0.000 0.302 50 A C -1.282 176.301 177.584 -0.002 0.000 1.048 50 A CA -0.482 51.533 52.037 -0.036 0.000 0.708 50 A CB 1.496 20.536 19.000 0.066 0.000 1.274 50 A HN 0.633 nan 8.150 nan 0.000 0.410 51 L N 1.182 122.373 121.223 -0.053 0.000 2.333 51 L HA 0.803 5.143 4.340 0.000 0.000 0.269 51 L C -0.953 175.967 176.870 0.084 0.000 1.010 51 L CA -1.148 53.697 54.840 0.009 0.000 0.818 51 L CB 2.178 44.221 42.059 -0.026 0.000 1.306 51 L HN 0.400 nan 8.230 nan 0.000 0.430 52 V N 3.345 123.314 119.914 0.091 0.000 2.488 52 V HA 0.449 4.569 4.120 0.000 0.000 0.293 52 V C -0.275 175.852 176.094 0.054 0.000 1.027 52 V CA -0.212 62.153 62.300 0.108 0.000 0.862 52 V CB 1.839 33.722 31.823 0.101 0.000 1.008 52 V HN 0.507 nan 8.190 nan 0.000 0.428 53 I N 3.145 123.743 120.570 0.047 0.000 2.525 53 I HA 0.718 4.888 4.170 0.000 0.000 0.301 53 I C 1.052 177.188 176.117 0.033 0.000 0.992 53 I CA -0.372 60.946 61.300 0.029 0.000 1.162 53 I CB 1.959 39.972 38.000 0.021 0.000 1.332 53 I HN 0.662 nan 8.210 nan 0.000 0.458 54 G N 2.031 110.847 108.800 0.028 0.000 2.557 54 G HA2 0.482 4.442 3.960 0.000 0.000 0.292 54 G HA3 0.482 4.442 3.960 0.000 0.000 0.292 54 G C 0.406 175.334 174.900 0.046 0.000 1.237 54 G CA -0.404 44.718 45.100 0.036 0.000 0.978 54 G HN 0.831 nan 8.290 nan 0.000 0.498 55 G N -1.405 107.435 108.800 0.067 0.000 3.993 55 G HA2 0.390 4.350 3.960 0.000 0.000 0.294 55 G HA3 0.390 4.350 3.960 0.000 0.000 0.294 55 G C 1.092 176.056 174.900 0.107 0.000 1.043 55 G CA 0.883 46.036 45.100 0.089 0.000 0.839 55 G HN 0.933 nan 8.290 nan 0.000 0.516 56 G N 2.001 110.840 108.800 0.066 0.000 2.432 56 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 56 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 56 G C 1.633 176.555 174.900 0.036 0.000 1.135 56 G CA 1.151 46.275 45.100 0.041 0.000 0.767 56 G HN 0.533 nan 8.290 nan 0.000 0.550 57 N N 0.623 119.347 118.700 0.040 0.000 2.453 57 N HA -0.014 4.726 4.740 0.000 0.000 0.183 57 N C 1.749 177.293 175.510 0.056 0.000 1.041 57 N CA 0.819 53.890 53.050 0.034 0.000 0.900 57 N CB -0.198 38.305 38.487 0.026 0.000 0.961 57 N HN 0.425 nan 8.380 nan 0.000 0.443 58 L N -2.785 118.496 121.223 0.096 0.000 2.717 58 L HA 0.372 4.712 4.340 0.000 0.000 0.239 58 L C 0.074 177.099 176.870 0.258 0.000 1.086 58 L CA -0.301 54.622 54.840 0.137 0.000 0.897 58 L CB 0.582 42.712 42.059 0.120 0.000 1.214 58 L HN 0.161 nan 8.230 nan 0.000 0.508 59 W N 1.209 122.507 121.300 -0.003 0.000 3.800 59 W HA 0.391 5.051 4.660 0.000 0.000 0.299 59 W C -1.791 174.722 176.519 -0.009 0.000 1.231 59 W CA -0.608 56.734 57.345 -0.005 0.000 1.232 59 W CB 1.646 31.105 29.460 -0.002 0.000 1.291 59 W HN -0.208 nan 8.180 nan 0.000 0.514 60 R N 2.368 122.495 120.500 -0.622 0.000 2.534 60 R HA 0.377 4.717 4.340 0.000 0.000 0.301 60 R C 0.926 176.772 176.300 -0.757 0.000 0.961 60 R CA -0.138 55.676 56.100 -0.475 0.000 0.871 60 R CB 2.103 32.231 30.300 -0.287 0.000 1.170 60 R HN 0.726 nan 8.270 nan 0.000 0.446 61 G N 1.274 109.847 108.800 -0.379 0.000 2.421 61 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 61 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 61 G C 1.160 175.930 174.900 -0.217 0.000 1.143 61 G CA 0.403 45.359 45.100 -0.241 0.000 0.784 61 G HN 0.585 nan 8.290 nan 0.000 0.541 62 E N 1.657 121.743 120.200 -0.190 0.000 2.035 62 E HA -0.161 4.189 4.350 0.000 0.000 0.204 62 E C 0.448 176.953 176.600 -0.158 0.000 1.025 62 E CA 2.095 58.409 56.400 -0.142 0.000 0.835 62 E CB -0.912 28.715 29.700 -0.122 0.000 0.764 62 E HN 0.387 nan 8.360 nan 0.000 0.457 63 P HA -0.110 nan 4.420 nan 0.000 0.220 63 P C 0.946 178.131 177.300 -0.191 0.000 1.148 63 P CA 1.872 64.858 63.100 -0.191 0.000 0.803 63 P CB -0.061 31.506 31.700 -0.221 0.000 0.782 64 A N 0.928 123.587 122.820 -0.268 0.000 1.873 64 A HA -0.016 4.304 4.320 0.000 0.000 0.215 64 A C 2.535 180.091 177.584 -0.047 0.000 1.186 64 A CA 2.057 54.002 52.037 -0.152 0.000 0.616 64 A CB -1.509 17.426 19.000 -0.107 0.000 0.823 64 A HN 0.234 nan 8.150 nan 0.000 0.442 65 A N -0.034 122.752 122.820 -0.057 0.000 1.898 65 A HA -0.157 4.163 4.320 0.000 0.000 0.216 65 A C 1.741 179.307 177.584 -0.030 0.000 1.181 65 A CA 1.913 53.932 52.037 -0.030 0.000 0.620 65 A CB -0.597 18.382 19.000 -0.035 0.000 0.819 65 A HN 0.439 nan 8.150 nan 0.000 0.442 66 D N 0.117 120.488 120.400 -0.048 0.000 2.144 66 D HA -0.029 4.611 4.640 0.000 0.000 0.199 66 D C 2.058 178.341 176.300 -0.029 0.000 0.984 66 D CA 1.491 55.467 54.000 -0.040 0.000 0.834 66 D CB -0.332 40.437 40.800 -0.053 0.000 0.955 66 D HN 0.430 nan 8.370 nan 0.000 0.465 67 A N -0.082 122.719 122.820 -0.032 0.000 2.119 67 A HA 0.408 4.728 4.320 0.000 0.000 0.217 67 A C 1.320 178.906 177.584 0.004 0.000 1.153 67 A CA 1.289 53.318 52.037 -0.013 0.000 0.692 67 A CB -0.439 18.554 19.000 -0.012 0.000 0.799 67 A HN 0.358 nan 8.150 nan 0.000 0.458 71 R N 2.594 123.077 120.500 -0.028 0.000 2.096 71 R HA -0.094 4.246 4.340 0.000 0.000 0.240 71 R C 1.542 177.707 176.300 -0.226 0.000 1.139 71 R CA 2.481 58.513 56.100 -0.114 0.000 0.952 71 R CB -0.841 29.368 30.300 -0.151 0.000 0.854 71 R HN 0.360 nan 8.270 nan 0.000 0.436 72 V N 0.842 120.622 119.914 -0.223 0.000 2.261 72 V HA -0.251 3.869 4.120 0.000 0.000 0.246 72 V C 2.422 178.377 176.094 -0.231 0.000 1.047 72 V CA 2.037 64.152 62.300 -0.307 0.000 1.015 72 V CB -0.612 31.131 31.823 -0.134 0.000 0.642 72 V HN 0.367 nan 8.190 nan 0.000 0.446 73 Q N -0.112 119.664 119.800 -0.040 0.000 2.135 73 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 73 Q C 2.421 178.414 176.000 -0.013 0.000 0.981 73 Q CA 2.000 57.830 55.803 0.045 0.000 0.856 73 Q CB -0.798 27.970 28.738 0.049 0.000 0.902 73 Q HN 0.663 nan 8.270 nan 0.000 0.425 74 A N 1.197 124.024 122.820 0.013 0.000 1.902 74 A HA -0.199 4.121 4.320 0.000 0.000 0.217 74 A C 1.760 179.385 177.584 0.068 0.000 1.181 74 A CA 1.832 53.957 52.037 0.146 0.000 0.623 74 A CB -0.436 18.737 19.000 0.287 0.000 0.818 74 A HN 0.229 nan 8.150 nan 0.000 0.443 75 D N -1.497 118.857 120.400 -0.076 0.000 2.144 75 D HA -0.110 4.530 4.640 0.000 0.000 0.200 75 D C 1.663 177.890 176.300 -0.122 0.000 0.978 75 D CA 1.162 55.086 54.000 -0.126 0.000 0.833 75 D CB -0.384 40.231 40.800 -0.308 0.000 0.961 75 D HN 0.696 nan 8.370 nan 0.000 0.470 76 Y N 0.704 120.941 120.300 -0.105 0.000 2.181 76 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 76 Y C 2.633 178.406 175.900 -0.211 0.000 1.146 76 Y CA 1.088 59.117 58.100 -0.119 0.000 1.164 76 Y CB -0.233 38.168 38.460 -0.099 0.000 0.982 76 Y HN -0.047 nan 8.280 nan 0.000 0.515 77 T N -0.223 114.208 114.554 -0.205 0.000 2.699 77 T HA -0.151 4.199 4.350 0.000 0.000 0.268 77 T C 1.321 175.680 174.700 -0.568 0.000 1.036 77 T CA 0.916 62.687 62.100 -0.548 0.000 1.147 77 T CB -0.949 67.216 68.868 -1.172 0.000 0.862 77 T HN 0.455 nan 8.240 nan 0.000 0.446 81 G N 0.032 108.814 108.800 -0.030 0.000 2.462 81 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 81 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 81 G C 1.258 176.175 174.900 0.028 0.000 1.121 81 G CA 1.790 46.897 45.100 0.012 0.000 0.758 81 G HN 0.294 nan 8.290 nan 0.000 0.559 82 T N 0.593 115.165 114.554 0.030 0.000 2.821 82 T HA 0.023 4.373 4.350 0.000 0.000 0.267 82 T C 1.549 176.266 174.700 0.028 0.000 1.046 82 T CA 0.579 62.700 62.100 0.036 0.000 1.139 82 T CB -0.053 68.840 68.868 0.042 0.000 0.871 82 T HN 0.047 nan 8.240 nan 0.000 0.454 86 A N 2.001 124.823 122.820 0.003 0.000 1.877 86 A HA 0.049 4.369 4.320 0.000 0.000 0.216 86 A C 2.178 179.752 177.584 -0.016 0.000 1.186 86 A CA 1.165 53.199 52.037 -0.006 0.000 0.620 86 A CB -0.755 18.247 19.000 0.004 0.000 0.822 86 A HN 0.198 nan 8.150 nan 0.000 0.443 87 L N -0.299 120.918 121.223 -0.011 0.000 2.042 87 L HA -0.114 4.226 4.340 0.000 0.000 0.210 87 L C 1.275 178.133 176.870 -0.021 0.000 1.076 87 L CA 0.458 55.288 54.840 -0.015 0.000 0.749 87 L CB -0.794 41.259 42.059 -0.010 0.000 0.893 87 L HN 0.189 nan 8.230 nan 0.000 0.432 91 D N 0.860 121.245 120.400 -0.025 0.000 2.117 91 D HA -0.091 4.549 4.640 0.000 0.000 0.197 91 D C 1.834 178.115 176.300 -0.032 0.000 0.987 91 D CA 2.256 56.247 54.000 -0.015 0.000 0.829 91 D CB 0.177 40.955 40.800 -0.037 0.000 0.961 91 D HN 0.340 nan 8.370 nan 0.000 0.460 92 S N -0.359 115.290 115.700 -0.085 0.000 2.382 92 S HA -0.097 4.373 4.470 0.000 0.000 0.228 92 S C 2.024 176.700 174.600 0.127 0.000 1.027 92 S CA 0.606 58.752 58.200 -0.091 0.000 0.991 92 S CB -0.302 62.881 63.200 -0.029 0.000 0.823 92 S HN 0.318 nan 8.310 nan 0.000 0.469 93 L N 1.257 122.543 121.223 0.104 0.000 2.093 93 L HA -0.142 4.198 4.340 0.000 0.000 0.208 93 L C 2.652 179.608 176.870 0.144 0.000 1.085 93 L CA 1.118 56.044 54.840 0.143 0.000 0.755 93 L CB -0.519 41.551 42.059 0.017 0.000 0.904 93 L HN 0.364 nan 8.230 nan 0.000 0.435 94 Q N -1.141 118.710 119.800 0.085 0.000 2.224 94 Q HA -0.218 4.122 4.340 0.000 0.000 0.203 94 Q C 1.985 178.022 176.000 0.061 0.000 0.970 94 Q CA 1.069 56.909 55.803 0.061 0.000 0.865 94 Q CB -0.180 28.585 28.738 0.045 0.000 0.922 94 Q HN 0.504 nan 8.270 nan 0.000 0.445 95 H N -0.908 118.087 119.070 -0.126 0.000 2.457 95 H HA -0.136 4.420 4.556 0.000 0.000 0.297 95 H C 0.191 175.202 175.328 -0.528 0.000 1.092 95 H CA 1.141 56.986 56.048 -0.339 0.000 1.309 95 H CB 0.086 29.567 29.762 -0.469 0.000 1.382 95 H HN 0.295 nan 8.280 nan 0.000 0.535 96 Y N -1.257 119.101 120.300 0.097 0.000 2.751 96 Y HA 0.306 4.856 4.550 0.000 0.000 0.289 96 Y C 1.408 177.326 175.900 0.031 0.000 1.110 96 Y CA -0.046 58.085 58.100 0.053 0.000 1.251 96 Y CB 0.387 38.878 38.460 0.053 0.000 1.178 96 Y HN 0.182 nan 8.280 nan 0.000 0.540 97 G N 0.685 109.527 108.800 0.069 0.000 2.273 97 G HA2 -0.253 3.707 3.960 0.000 0.000 0.280 97 G HA3 -0.253 3.707 3.960 0.000 0.000 0.280 97 G C -0.422 174.516 174.900 0.062 0.000 1.047 97 G CA 0.277 45.409 45.100 0.053 0.000 0.869 97 G HN 0.212 nan 8.290 nan 0.000 0.502 98 V N 0.302 120.241 119.914 0.041 0.000 2.398 98 V HA 0.425 4.545 4.120 0.000 0.000 0.286 98 V C 0.151 176.209 176.094 -0.060 0.000 1.026 98 V CA -0.784 61.493 62.300 -0.038 0.000 0.868 98 V CB 1.881 33.630 31.823 -0.123 0.000 0.982 98 V HN 0.371 nan 8.190 nan 0.000 0.443 99 D N 4.119 124.482 120.400 -0.061 0.000 2.352 99 D HA 0.322 4.962 4.640 0.000 0.000 0.245 99 D C 0.317 176.547 176.300 -0.117 0.000 1.224 99 D CA 0.120 54.083 54.000 -0.062 0.000 0.879 99 D CB 0.852 41.637 40.800 -0.026 0.000 1.057 99 D HN 0.747 nan 8.370 nan 0.000 0.491 100 T N 1.525 116.006 114.554 -0.122 0.000 2.940 100 T HA 0.765 5.115 4.350 0.000 0.000 0.288 100 T C -0.148 174.439 174.700 -0.188 0.000 1.033 100 T CA -1.100 60.905 62.100 -0.158 0.000 1.033 100 T CB 1.779 70.571 68.868 -0.126 0.000 1.079 100 T HN 0.168 nan 8.240 nan 0.000 0.496 101 R N 1.038 121.397 120.500 -0.235 0.000 2.564 101 R HA 0.579 4.919 4.340 0.000 0.000 0.284 101 R C -1.454 174.738 176.300 -0.179 0.000 1.031 101 R CA -0.749 55.199 56.100 -0.254 0.000 0.904 101 R CB 1.933 31.917 30.300 -0.527 0.000 1.199 101 R HN 0.622 nan 8.270 nan 0.000 0.443 102 V N 3.795 123.649 119.914 -0.101 0.000 2.439 102 V HA 0.368 4.489 4.120 0.000 0.000 0.282 102 V C 0.020 176.121 176.094 0.012 0.000 1.039 102 V CA -0.528 61.735 62.300 -0.061 0.000 0.913 102 V CB 1.668 33.472 31.823 -0.030 0.000 0.983 102 V HN 0.497 nan 8.190 nan 0.000 0.460 103 Q N 2.879 122.716 119.800 0.063 0.000 2.325 103 Q HA 0.459 4.799 4.340 0.000 0.000 0.270 103 Q C -0.405 175.750 176.000 0.258 0.000 1.020 103 Q CA -0.528 55.406 55.803 0.219 0.000 0.785 103 Q CB 2.427 31.411 28.738 0.410 0.000 1.259 103 Q HN 0.886 nan 8.270 nan 0.000 0.452 104 T N -1.938 112.734 114.554 0.197 0.000 2.867 104 T HA 0.526 4.876 4.350 0.000 0.000 0.282 104 T C 0.990 175.790 174.700 0.166 0.000 1.000 104 T CA -0.339 61.852 62.100 0.152 0.000 1.042 104 T CB 1.697 70.619 68.868 0.089 0.000 0.973 104 T HN 0.562 nan 8.240 nan 0.000 0.465 105 A N 2.977 125.860 122.820 0.106 0.000 2.015 105 A HA 0.243 4.563 4.320 0.000 0.000 0.219 105 A C 1.035 178.671 177.584 0.087 0.000 1.163 105 A CA 0.560 52.648 52.037 0.085 0.000 0.646 105 A CB -0.637 18.362 19.000 -0.002 0.000 0.806 105 A HN 0.862 nan 8.150 nan 0.000 0.448 106 I N 2.117 122.725 120.570 0.063 0.000 2.328 106 I HA 0.222 4.392 4.170 0.000 0.000 0.287 106 I C -1.951 174.185 176.117 0.032 0.000 1.012 106 I CA -2.367 58.951 61.300 0.030 0.000 1.195 106 I CB 1.550 39.547 38.000 -0.006 0.000 1.350 106 I HN 0.143 nan 8.210 nan 0.000 0.464 110 N N -0.151 118.551 118.700 0.003 0.000 2.062 110 N HA -0.106 4.634 4.740 0.000 0.000 0.191 110 N C 1.556 177.068 175.510 0.003 0.000 1.042 110 N CA 1.872 54.923 53.050 0.002 0.000 0.845 110 N CB 0.192 38.678 38.487 -0.002 0.000 1.024 110 N HN 0.133 nan 8.380 nan 0.000 0.424 111 V N 0.804 120.719 119.914 0.002 0.000 2.332 111 V HA -0.047 4.074 4.120 0.000 0.000 0.248 111 V C 0.843 176.941 176.094 0.006 0.000 1.055 111 V CA 1.553 63.854 62.300 0.002 0.000 1.038 111 V CB -0.536 31.286 31.823 -0.001 0.000 0.651 111 V HN 0.494 nan 8.190 nan 0.000 0.450 112 A N -1.144 121.685 122.820 0.014 0.000 2.604 112 A HA 0.512 4.832 4.320 0.000 0.000 0.295 112 A C -0.512 177.094 177.584 0.038 0.000 1.067 112 A CA -0.558 51.492 52.037 0.022 0.000 0.683 112 A CB 0.965 19.979 19.000 0.024 0.000 1.281 112 A HN 0.218 nan 8.150 nan 0.000 0.407 113 E N 2.453 122.682 120.200 0.048 0.000 2.415 113 E HA 0.227 4.577 4.350 0.000 0.000 0.263 113 E C -1.984 174.673 176.600 0.095 0.000 0.995 113 E CA -1.229 55.213 56.400 0.070 0.000 0.915 113 E CB 0.560 30.317 29.700 0.094 0.000 0.951 113 E HN 0.402 nan 8.360 nan 0.000 0.449 114 P HA -0.068 nan 4.420 nan 0.000 0.274 114 P C -1.063 176.325 177.300 0.145 0.000 1.237 114 P CA -0.122 63.040 63.100 0.103 0.000 0.793 114 P CB 0.332 32.066 31.700 0.056 0.000 0.977 115 Y N 2.952 123.302 120.300 0.084 0.000 2.436 115 Y HA 0.379 4.929 4.550 0.000 0.000 0.336 115 Y C -0.303 175.638 175.900 0.069 0.000 1.049 115 Y CA -0.069 58.098 58.100 0.113 0.000 1.294 115 Y CB -0.236 38.289 38.460 0.107 0.000 1.179 115 Y HN 0.145 nan 8.280 nan 0.000 0.520 116 I N 8.222 128.368 120.570 -0.708 0.000 2.534 116 I HA 0.277 4.447 4.170 0.000 0.000 0.286 116 I C 0.816 176.561 176.117 -0.619 0.000 1.094 116 I CA -0.791 60.131 61.300 -0.630 0.000 1.055 116 I CB 1.905 39.748 38.000 -0.261 0.000 1.225 116 I HN 0.628 nan 8.210 nan 0.000 0.435 117 R N 4.463 124.569 120.500 -0.655 0.000 2.113 117 R HA -0.184 4.156 4.340 0.000 0.000 0.244 117 R C 1.923 178.162 176.300 -0.101 0.000 1.142 117 R CA 2.499 58.465 56.100 -0.224 0.000 0.953 117 R CB -0.280 29.974 30.300 -0.077 0.000 0.860 117 R HN 0.907 nan 8.270 nan 0.000 0.438 118 G N 0.804 109.527 108.800 -0.128 0.000 2.491 118 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 118 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 118 G C 1.405 176.239 174.900 -0.110 0.000 1.180 118 G CA 0.805 45.849 45.100 -0.093 0.000 0.774 118 G HN 0.253 nan 8.290 nan 0.000 0.562 119 R N 0.622 121.027 120.500 -0.158 0.000 2.070 119 R HA -0.006 4.334 4.340 0.000 0.000 0.233 119 R C 3.081 179.236 176.300 -0.241 0.000 1.137 119 R CA 1.327 57.269 56.100 -0.265 0.000 0.945 119 R CB -1.133 29.017 30.300 -0.249 0.000 0.845 119 R HN 0.347 nan 8.270 nan 0.000 0.430 120 A N 1.684 124.497 122.820 -0.011 0.000 1.884 120 A HA -0.190 4.130 4.320 0.000 0.000 0.219 120 A C 2.433 180.102 177.584 0.143 0.000 1.197 120 A CA 1.512 53.667 52.037 0.197 0.000 0.637 120 A CB -0.810 18.442 19.000 0.419 0.000 0.827 120 A HN 0.208 nan 8.150 nan 0.000 0.450 121 L N -1.276 119.999 121.223 0.085 0.000 1.989 121 L HA -0.244 4.096 4.340 0.000 0.000 0.211 121 L C 2.922 179.820 176.870 0.047 0.000 1.071 121 L CA 1.895 56.778 54.840 0.072 0.000 0.749 121 L CB -0.554 41.530 42.059 0.042 0.000 0.890 121 L HN 0.374 nan 8.230 nan 0.000 0.431 122 R N -1.064 119.426 120.500 -0.016 0.000 2.127 122 R HA -0.182 4.159 4.340 0.000 0.000 0.238 122 R C 2.156 178.477 176.300 0.034 0.000 1.134 122 R CA 1.481 57.566 56.100 -0.025 0.000 0.975 122 R CB -0.569 29.676 30.300 -0.092 0.000 0.865 122 R HN 0.551 nan 8.270 nan 0.000 0.447 123 H N 0.344 119.430 119.070 0.028 0.000 2.293 123 H HA -0.083 4.473 4.556 0.000 0.000 0.300 123 H C 2.231 177.577 175.328 0.030 0.000 1.082 123 H CA 1.315 57.376 56.048 0.022 0.000 1.308 123 H CB 0.014 29.783 29.762 0.010 0.000 1.375 123 H HN 0.078 nan 8.280 nan 0.000 0.495 124 L N 0.569 121.899 121.223 0.178 0.000 2.083 124 L HA -0.187 4.153 4.340 0.000 0.000 0.209 124 L C 2.064 178.993 176.870 0.098 0.000 1.083 124 L CA 1.298 56.209 54.840 0.119 0.000 0.752 124 L CB -0.335 41.788 42.059 0.107 0.000 0.899 124 L HN 0.407 nan 8.230 nan 0.000 0.433 125 E N 0.285 120.536 120.200 0.085 0.000 2.265 125 E HA -0.181 4.169 4.350 0.000 0.000 0.196 125 E C 1.404 178.043 176.600 0.064 0.000 0.996 125 E CA 0.761 57.198 56.400 0.062 0.000 0.832 125 E CB 0.006 29.733 29.700 0.045 0.000 0.756 125 E HN 0.446 nan 8.360 nan 0.000 0.491 126 K N 0.695 121.146 120.400 0.085 0.000 2.469 126 K HA 0.090 4.411 4.320 0.000 0.000 0.201 126 K C -0.167 176.487 176.600 0.091 0.000 1.028 126 K CA -0.097 56.239 56.287 0.082 0.000 1.170 126 K CB 0.267 32.827 32.500 0.100 0.000 0.874 126 K HN 0.029 nan 8.250 nan 0.000 0.507 127 N N 1.733 120.493 118.700 0.101 0.000 2.754 127 N HA -0.183 4.557 4.740 0.000 0.000 0.248 127 N C -0.870 174.786 175.510 0.243 0.000 1.093 127 N CA 0.965 54.104 53.050 0.148 0.000 0.699 127 N CB -0.875 37.665 38.487 0.088 0.000 1.016 127 N HN 0.357 nan 8.380 nan 0.000 0.552 128 R N 0.092 120.675 120.500 0.138 0.000 2.668 128 R HA 0.610 4.950 4.340 0.000 0.000 0.279 128 R C 0.579 176.864 176.300 -0.024 0.000 0.976 128 R CA -0.697 55.419 56.100 0.026 0.000 0.978 128 R CB 1.462 31.734 30.300 -0.046 0.000 1.133 128 R HN 0.070 nan 8.270 nan 0.000 0.484 129 I N 1.972 122.451 120.570 -0.153 0.000 2.365 129 I HA 0.198 4.368 4.170 0.000 0.000 0.291 129 I C -0.328 175.677 176.117 -0.185 0.000 1.004 129 I CA -0.740 60.465 61.300 -0.159 0.000 1.311 129 I CB 1.680 39.546 38.000 -0.223 0.000 1.401 129 I HN 0.175 nan 8.210 nan 0.000 0.491 130 V N 7.399 127.187 119.914 -0.209 0.000 2.398 130 V HA 0.316 4.436 4.120 0.000 0.000 0.286 130 V C -0.064 175.751 176.094 -0.465 0.000 1.026 130 V CA -0.621 61.472 62.300 -0.345 0.000 0.868 130 V CB 1.845 33.430 31.823 -0.398 0.000 0.982 130 V HN 0.373 nan 8.190 nan 0.000 0.443 131 V N 5.764 125.440 119.914 -0.397 0.000 2.357 131 V HA 0.463 4.583 4.120 0.000 0.000 0.284 131 V C -0.364 175.561 176.094 -0.281 0.000 1.018 131 V CA -0.496 61.626 62.300 -0.297 0.000 0.841 131 V CB 1.087 32.826 31.823 -0.140 0.000 0.991 131 V HN 0.644 nan 8.190 nan 0.000 0.437 132 F N 2.689 122.632 119.950 -0.012 0.000 2.384 132 F HA 0.707 5.234 4.527 0.000 0.000 0.338 132 F C 1.067 176.849 175.800 -0.029 0.000 1.103 132 F CA -0.054 57.927 58.000 -0.032 0.000 1.157 132 F CB 1.533 40.478 39.000 -0.091 0.000 1.167 132 F HN 0.581 nan 8.300 nan 0.000 0.529 133 G N 0.442 109.350 108.800 0.179 0.000 2.605 133 G HA2 0.527 4.487 3.960 0.000 0.000 0.296 133 G HA3 0.527 4.487 3.960 0.000 0.000 0.296 133 G C -0.249 174.692 174.900 0.070 0.000 1.304 133 G CA -0.549 44.608 45.100 0.095 0.000 0.941 133 G HN 1.208 nan 8.290 nan 0.000 0.475 134 A N -1.054 121.797 122.820 0.051 0.000 2.887 134 A HA 0.221 4.542 4.320 0.000 0.000 0.257 134 A C 2.402 180.006 177.584 0.034 0.000 1.372 134 A CA 1.765 53.831 52.037 0.048 0.000 0.879 134 A CB -1.524 17.506 19.000 0.052 0.000 1.082 134 A HN 3.052 nan 8.150 nan 0.000 0.703 135 G N -0.317 108.491 108.800 0.013 0.000 2.665 135 G HA2 -0.291 3.669 3.960 0.000 0.000 0.326 135 G HA3 -0.291 3.669 3.960 0.000 0.000 0.326 135 G C 0.980 175.824 174.900 -0.094 0.000 1.231 135 G CA 1.841 46.926 45.100 -0.025 0.000 0.992 135 G HN 2.297 nan 8.290 nan 0.000 0.549 136 I N -1.587 118.936 120.570 -0.079 0.000 3.947 136 I HA 0.602 4.772 4.170 0.000 0.000 0.327 136 I C 1.479 177.575 176.117 -0.035 0.000 1.519 136 I CA 0.784 62.004 61.300 -0.133 0.000 1.122 136 I CB 0.391 38.248 38.000 -0.238 0.000 1.146 136 I HN 2.093 nan 8.210 nan 0.000 0.442 137 G N 1.444 110.271 108.800 0.045 0.000 2.168 137 G HA2 -0.303 3.657 3.960 0.000 0.000 0.263 137 G HA3 -0.303 3.657 3.960 0.000 0.000 0.263 137 G C 0.187 175.221 174.900 0.223 0.000 0.977 137 G CA 0.493 45.670 45.100 0.129 0.000 0.659 137 G HN 0.616 nan 8.290 nan 0.000 0.533 138 S N 0.815 116.617 115.700 0.170 0.000 2.526 138 S HA 0.777 5.247 4.470 0.000 0.000 0.293 138 S C -2.202 172.509 174.600 0.185 0.000 1.092 138 S CA -0.750 57.578 58.200 0.212 0.000 0.980 138 S CB 2.360 65.684 63.200 0.207 0.000 1.048 138 S HN 0.248 nan 8.310 nan 0.000 0.483 139 P HA 0.300 nan 4.420 nan 0.000 0.277 139 P C -0.514 176.830 177.300 0.073 0.000 1.271 139 P CA -0.020 62.991 63.100 -0.148 0.000 0.795 139 P CB 0.137 31.555 31.700 -0.469 0.000 1.101 140 Y N -4.882 115.343 120.300 -0.125 0.000 4.916 140 Y HA -0.263 4.287 4.550 0.000 0.000 0.247 140 Y C 0.536 176.209 175.900 -0.378 0.000 0.962 140 Y CA 0.570 58.518 58.100 -0.253 0.000 1.933 140 Y CB -2.580 35.669 38.460 -0.353 0.000 1.451 140 Y HN 0.129 nan 8.280 nan 0.000 0.539 141 F N 0.139 120.128 119.950 0.066 0.000 2.450 141 F HA 0.573 5.100 4.527 0.000 0.000 0.328 141 F C 0.865 176.671 175.800 0.010 0.000 1.068 141 F CA -0.323 57.699 58.000 0.036 0.000 1.007 141 F CB 1.244 40.256 39.000 0.019 0.000 1.251 141 F HN -0.094 nan 8.300 nan 0.000 0.492 142 S N -1.001 114.824 115.700 0.209 0.000 2.745 142 S HA 0.305 4.775 4.470 0.000 0.000 0.292 142 S C 0.577 175.231 174.600 0.089 0.000 1.133 142 S CA -0.522 57.743 58.200 0.109 0.000 0.998 142 S CB 1.287 64.531 63.200 0.073 0.000 1.087 142 S HN 0.580 nan 8.310 nan 0.000 0.551 143 T N 1.104 115.691 114.554 0.055 0.000 2.962 143 T HA -0.044 4.306 4.350 0.000 0.000 0.270 143 T C 0.755 175.469 174.700 0.023 0.000 1.088 143 T CA 1.443 63.563 62.100 0.035 0.000 1.127 143 T CB -0.556 68.329 68.868 0.029 0.000 0.883 143 T HN 0.595 nan 8.240 nan 0.000 0.493 144 D N 1.134 121.552 120.400 0.031 0.000 2.117 144 D HA -0.046 4.594 4.640 0.000 0.000 0.198 144 D C 2.325 178.635 176.300 0.016 0.000 0.982 144 D CA 1.128 55.142 54.000 0.023 0.000 0.828 144 D CB -0.693 40.125 40.800 0.030 0.000 0.967 144 D HN 0.297 nan 8.370 nan 0.000 0.464 145 T N 0.221 114.799 114.554 0.041 0.000 2.759 145 T HA -0.121 4.229 4.350 0.000 0.000 0.269 145 T C 1.980 176.649 174.700 -0.052 0.000 1.042 145 T CA 1.666 63.783 62.100 0.028 0.000 1.140 145 T CB -0.511 68.439 68.868 0.136 0.000 0.864 145 T HN 0.159 nan 8.240 nan 0.000 0.455 146 T N 1.988 116.512 114.554 -0.049 0.000 2.708 146 T HA -0.011 4.340 4.350 0.000 0.000 0.266 146 T C 2.451 177.077 174.700 -0.124 0.000 1.037 146 T CA 1.179 63.212 62.100 -0.112 0.000 1.146 146 T CB -0.575 68.249 68.868 -0.074 0.000 0.865 146 T HN 0.446 nan 8.240 nan 0.000 0.435 147 A N 1.416 124.200 122.820 -0.060 0.000 1.902 147 A HA 0.163 4.483 4.320 0.000 0.000 0.217 147 A C 2.624 180.174 177.584 -0.056 0.000 1.181 147 A CA 1.862 53.874 52.037 -0.042 0.000 0.623 147 A CB -1.099 17.898 19.000 -0.006 0.000 0.818 147 A HN 0.506 nan 8.150 nan 0.000 0.443 148 A N -0.488 122.301 122.820 -0.051 0.000 1.855 148 A HA -0.000 4.320 4.320 0.000 0.000 0.215 148 A C 2.150 179.684 177.584 -0.082 0.000 1.191 148 A CA 1.686 53.693 52.037 -0.050 0.000 0.613 148 A CB -0.729 18.250 19.000 -0.034 0.000 0.829 148 A HN 0.675 nan 8.150 nan 0.000 0.442 149 L N -0.324 120.828 121.223 -0.119 0.000 2.012 149 L HA -0.168 4.172 4.340 0.000 0.000 0.210 149 L C 2.477 179.233 176.870 -0.191 0.000 1.073 149 L CA 1.921 56.668 54.840 -0.155 0.000 0.748 149 L CB -0.488 41.446 42.059 -0.209 0.000 0.891 149 L HN 0.243 nan 8.230 nan 0.000 0.431 150 R N -0.266 120.067 120.500 -0.279 0.000 2.096 150 R HA -0.048 4.292 4.340 0.000 0.000 0.235 150 R C 2.193 178.396 176.300 -0.162 0.000 1.127 150 R CA 1.321 57.182 56.100 -0.399 0.000 0.968 150 R CB -1.134 28.763 30.300 -0.672 0.000 0.861 150 R HN 0.553 nan 8.270 nan 0.000 0.440 151 A N 1.085 123.857 122.820 -0.080 0.000 1.933 151 A HA -0.072 4.248 4.320 0.000 0.000 0.218 151 A C 2.357 179.937 177.584 -0.007 0.000 1.175 151 A CA 1.782 53.813 52.037 -0.009 0.000 0.628 151 A CB -0.461 18.533 19.000 -0.010 0.000 0.814 151 A HN 0.351 nan 8.150 nan 0.000 0.444 152 A N -0.329 122.472 122.820 -0.032 0.000 1.929 152 A HA -0.106 4.214 4.320 0.000 0.000 0.216 152 A C 1.914 179.495 177.584 -0.004 0.000 1.176 152 A CA 1.485 53.510 52.037 -0.020 0.000 0.628 152 A CB -0.400 18.578 19.000 -0.037 0.000 0.816 152 A HN 0.633 nan 8.150 nan 0.000 0.444 153 E N -0.115 120.079 120.200 -0.010 0.000 2.072 153 E HA -0.106 4.245 4.350 0.000 0.000 0.190 153 E C 1.765 178.409 176.600 0.074 0.000 0.982 153 E CA 1.357 57.777 56.400 0.032 0.000 0.803 153 E CB -0.305 29.426 29.700 0.051 0.000 0.755 153 E HN 0.892 nan 8.360 nan 0.000 0.453 154 I N -1.126 119.500 120.570 0.093 0.000 3.684 154 I HA 0.105 4.275 4.170 0.000 0.000 0.304 154 I C -0.609 175.562 176.117 0.091 0.000 1.278 154 I CA 0.068 61.449 61.300 0.134 0.000 1.272 154 I CB -0.290 37.839 38.000 0.214 0.000 1.029 154 I HN -0.090 nan 8.210 nan 0.000 0.458 155 E N 1.331 121.568 120.200 0.061 0.000 2.240 155 E HA -0.183 4.167 4.350 0.000 0.000 0.194 155 E C 0.149 176.781 176.600 0.053 0.000 1.385 155 E CA 0.215 56.644 56.400 0.048 0.000 0.686 155 E CB -1.237 28.491 29.700 0.046 0.000 1.125 155 E HN 0.727 nan 8.360 nan 0.000 0.359 156 A N 1.194 124.042 122.820 0.047 0.000 2.316 156 A HA 0.288 4.608 4.320 0.000 0.000 0.284 156 A C 0.955 178.557 177.584 0.029 0.000 1.115 156 A CA -0.474 51.586 52.037 0.038 0.000 0.812 156 A CB 0.625 19.641 19.000 0.027 0.000 1.064 156 A HN 0.239 nan 8.150 nan 0.000 0.489 157 D N 0.448 120.871 120.400 0.038 0.000 2.194 157 D HA 0.233 4.873 4.640 0.000 0.000 0.204 157 D C 0.753 177.022 176.300 -0.052 0.000 0.964 157 D CA 1.887 55.940 54.000 0.088 0.000 0.846 157 D CB 0.143 41.111 40.800 0.281 0.000 0.962 157 D HN 0.699 nan 8.370 nan 0.000 0.490 158 A N -0.145 122.510 122.820 -0.275 0.000 2.594 158 A HA 0.650 4.970 4.320 0.000 0.000 0.291 158 A C -1.434 176.003 177.584 -0.246 0.000 1.105 158 A CA -0.617 51.168 52.037 -0.421 0.000 0.694 158 A CB 1.385 19.663 19.000 -1.202 0.000 1.291 158 A HN 0.006 nan 8.150 nan 0.000 0.410 159 I N 2.148 122.627 120.570 -0.151 0.000 2.390 159 I HA 0.288 4.458 4.170 0.000 0.000 0.283 159 I C -0.362 175.744 176.117 -0.018 0.000 1.016 159 I CA -0.198 61.068 61.300 -0.058 0.000 1.151 159 I CB 1.045 39.038 38.000 -0.012 0.000 1.293 159 I HN 0.517 nan 8.210 nan 0.000 0.458 163 K N 1.293 121.427 120.400 -0.442 0.000 2.270 163 K HA 0.265 4.585 4.320 0.000 0.000 0.276 163 K C 0.522 177.024 176.600 -0.163 0.000 1.023 163 K CA -0.139 56.016 56.287 -0.220 0.000 0.955 163 K CB 0.583 32.988 32.500 -0.158 0.000 0.975 163 K HN 0.579 nan 8.250 nan 0.000 0.471 164 N N 2.410 121.053 118.700 -0.095 0.000 3.322 164 N HA 0.140 4.880 4.740 0.000 0.000 0.290 164 N C -0.013 175.473 175.510 -0.039 0.000 1.297 164 N CA 0.446 53.460 53.050 -0.060 0.000 1.167 164 N CB 0.069 38.531 38.487 -0.043 0.000 1.434 164 N HN 0.796 nan 8.380 nan 0.000 0.526 165 G N 0.060 108.839 108.800 -0.036 0.000 3.714 165 G HA2 -0.182 3.778 3.960 0.000 0.000 0.146 165 G HA3 -0.182 3.778 3.960 0.000 0.000 0.146 165 G C -0.424 174.473 174.900 -0.005 0.000 2.286 165 G CA -0.216 44.875 45.100 -0.016 0.000 1.218 165 G HN 0.210 nan 8.290 nan 0.000 0.362 166 V N 3.658 123.568 119.914 -0.008 0.000 2.814 166 V HA 0.314 4.434 4.120 0.000 0.000 0.307 166 V C 0.957 177.083 176.094 0.054 0.000 1.089 166 V CA 1.420 63.734 62.300 0.023 0.000 1.212 166 V CB 1.248 33.085 31.823 0.023 0.000 0.912 166 V HN 0.767 nan 8.190 nan 0.000 0.497 167 D N 1.203 121.683 120.400 0.133 0.000 2.479 167 D HA 0.405 5.045 4.640 0.000 0.000 0.218 167 D C 0.388 176.813 176.300 0.208 0.000 1.177 167 D CA 0.622 54.723 54.000 0.168 0.000 0.830 167 D CB 1.006 41.912 40.800 0.176 0.000 1.014 167 D HN 0.836 nan 8.370 nan 0.000 0.503 168 G N -0.832 108.105 108.800 0.228 0.000 2.345 168 G HA2 0.309 4.270 3.960 0.000 0.000 0.285 168 G HA3 0.309 4.270 3.960 0.000 0.000 0.285 168 G C -1.956 173.091 174.900 0.245 0.000 1.297 168 G CA -0.484 44.724 45.100 0.180 0.000 0.875 168 G HN 0.098 nan 8.290 nan 0.000 0.506 169 V N 0.865 120.886 119.914 0.178 0.000 2.384 169 V HA 0.657 4.777 4.120 0.000 0.000 0.287 169 V C -0.868 175.398 176.094 0.286 0.000 1.020 169 V CA -0.645 61.825 62.300 0.284 0.000 0.850 169 V CB 0.725 32.690 31.823 0.237 0.000 0.987 169 V HN 0.598 nan 8.190 nan 0.000 0.436 170 Y N 2.973 123.373 120.300 0.167 0.000 2.534 170 Y HA 0.362 4.912 4.550 0.000 0.000 0.329 170 Y C 1.501 177.437 175.900 0.060 0.000 1.154 170 Y CA -1.309 56.784 58.100 -0.012 0.000 1.192 170 Y CB 1.133 39.568 38.460 -0.041 0.000 1.275 170 Y HN 0.659 nan 8.280 nan 0.000 0.491 171 N N 0.410 119.061 118.700 -0.082 0.000 2.461 171 N HA 0.232 4.973 4.740 0.000 0.000 0.188 171 N C -0.385 175.197 175.510 0.120 0.000 1.134 171 N CA 0.718 53.809 53.050 0.067 0.000 0.878 171 N CB 0.388 38.786 38.487 -0.147 0.000 0.972 171 N HN 0.548 nan 8.380 nan 0.000 0.456 172 A N -0.262 122.628 122.820 0.117 0.000 2.597 172 A HA 0.278 4.598 4.320 0.000 0.000 0.292 172 A C -1.830 175.774 177.584 0.033 0.000 1.057 172 A CA -0.790 51.288 52.037 0.069 0.000 0.674 172 A CB 0.576 19.596 19.000 0.035 0.000 1.278 172 A HN 0.071 nan 8.150 nan 0.000 0.416 173 D N 2.234 122.630 120.400 -0.007 0.000 2.356 173 D HA 0.194 4.834 4.640 0.000 0.000 0.272 173 D C -0.848 175.370 176.300 -0.137 0.000 1.337 173 D CA -1.260 52.699 54.000 -0.068 0.000 0.970 173 D CB 0.795 41.569 40.800 -0.043 0.000 1.092 173 D HN 0.205 nan 8.370 nan 0.000 0.516 174 P HA -0.175 nan 4.420 nan 0.000 0.223 174 P C 0.493 177.667 177.300 -0.210 0.000 1.144 174 P CA 1.010 63.895 63.100 -0.359 0.000 0.783 174 P CB 0.287 31.472 31.700 -0.859 0.000 0.771 175 K N -0.580 119.722 120.400 -0.163 0.000 2.404 175 K HA 0.109 4.429 4.320 0.000 0.000 0.194 175 K C 1.811 178.369 176.600 -0.070 0.000 1.023 175 K CA 0.389 56.614 56.287 -0.103 0.000 1.094 175 K CB 0.352 32.799 32.500 -0.088 0.000 0.841 175 K HN 0.151 nan 8.250 nan 0.000 0.523 176 K N -0.345 120.015 120.400 -0.067 0.000 2.485 176 K HA 0.042 4.362 4.320 0.000 0.000 0.200 176 K C -0.005 176.574 176.600 -0.036 0.000 1.352 176 K CA -0.096 56.165 56.287 -0.043 0.000 0.953 176 K CB 0.607 33.087 32.500 -0.034 0.000 1.387 176 K HN -0.069 nan 8.250 nan 0.000 0.512 177 D N 0.928 121.305 120.400 -0.039 0.000 2.295 177 D HA 0.196 4.836 4.640 0.000 0.000 0.248 177 D C 0.622 176.906 176.300 -0.026 0.000 1.154 177 D CA -0.017 53.968 54.000 -0.025 0.000 0.857 177 D CB 1.793 42.583 40.800 -0.016 0.000 1.117 177 D HN 0.197 nan 8.370 nan 0.000 0.468 178 A N 4.408 127.217 122.820 -0.017 0.000 1.933 178 A HA -0.201 4.119 4.320 0.000 0.000 0.218 178 A C 1.298 178.878 177.584 -0.007 0.000 1.175 178 A CA 1.192 53.221 52.037 -0.014 0.000 0.628 178 A CB -0.260 18.734 19.000 -0.010 0.000 0.814 178 A HN 0.684 nan 8.150 nan 0.000 0.444 179 N N -0.148 118.549 118.700 -0.004 0.000 2.451 179 N HA 0.451 5.191 4.740 0.000 0.000 0.264 179 N C -0.323 175.190 175.510 0.005 0.000 1.167 179 N CA 0.397 53.447 53.050 -0.000 0.000 0.898 179 N CB 0.666 39.151 38.487 -0.003 0.000 1.176 179 N HN 0.422 nan 8.380 nan 0.000 0.507 180 A N 0.673 123.503 122.820 0.016 0.000 2.396 180 A HA 0.362 4.682 4.320 0.000 0.000 0.279 180 A C -0.007 177.662 177.584 0.141 0.000 1.165 180 A CA -0.320 51.749 52.037 0.054 0.000 0.824 180 A CB 0.298 19.304 19.000 0.010 0.000 1.100 180 A HN 0.198 nan 8.150 nan 0.000 0.516 181 V N 4.303 124.246 119.914 0.049 0.000 2.513 181 V HA 0.602 4.722 4.120 0.000 0.000 0.299 181 V C 0.053 175.928 176.094 -0.365 0.000 1.035 181 V CA -0.819 61.434 62.300 -0.078 0.000 0.889 181 V CB 1.529 33.255 31.823 -0.161 0.000 0.988 181 V HN 1.000 nan 8.190 nan 0.000 0.440 182 K N 5.632 125.636 120.400 -0.659 0.000 2.174 182 K HA 0.480 4.800 4.320 0.000 0.000 0.275 182 K C -1.137 175.113 176.600 -0.583 0.000 1.015 182 K CA -0.328 55.323 56.287 -1.061 0.000 0.933 182 K CB 0.937 32.536 32.500 -1.503 0.000 1.025 182 K HN 0.471 nan 8.250 nan 0.000 0.463 183 F N 2.371 122.180 119.950 -0.235 0.000 2.427 183 F HA 0.114 4.641 4.527 0.000 0.000 0.352 183 F C 1.090 176.832 175.800 -0.097 0.000 1.100 183 F CA -0.285 57.645 58.000 -0.117 0.000 1.191 183 F CB 0.967 39.928 39.000 -0.066 0.000 1.128 183 F HN 0.683 nan 8.300 nan 0.000 0.533 184 D N 1.530 121.998 120.400 0.113 0.000 2.201 184 D HA -0.016 4.624 4.640 0.000 0.000 0.209 184 D C -0.063 176.302 176.300 0.109 0.000 0.961 184 D CA 1.166 55.215 54.000 0.082 0.000 0.861 184 D CB 0.287 41.111 40.800 0.040 0.000 0.997 184 D HN 0.604 nan 8.370 nan 0.000 0.486 185 E N 0.243 120.504 120.200 0.101 0.000 2.263 185 E HA 0.515 4.866 4.350 0.000 0.000 0.268 185 E C -0.887 175.725 176.600 0.020 0.000 0.884 185 E CA -0.258 56.180 56.400 0.063 0.000 0.766 185 E CB 2.637 32.376 29.700 0.064 0.000 1.196 185 E HN -0.059 nan 8.360 nan 0.000 0.416 186 L N 1.243 122.441 121.223 -0.043 0.000 2.327 186 L HA 0.630 4.970 4.340 0.000 0.000 0.258 186 L C -0.148 176.642 176.870 -0.134 0.000 1.024 186 L CA -0.964 53.807 54.840 -0.115 0.000 0.825 186 L CB 2.410 44.340 42.059 -0.215 0.000 1.386 186 L HN 0.558 nan 8.230 nan 0.000 0.417 187 T N -4.571 109.906 114.554 -0.128 0.000 2.925 187 T HA 0.330 4.680 4.350 0.000 0.000 0.285 187 T C 0.980 175.608 174.700 -0.120 0.000 1.021 187 T CA -0.698 61.327 62.100 -0.126 0.000 1.042 187 T CB 1.231 70.073 68.868 -0.043 0.000 1.037 187 T HN 0.467 nan 8.240 nan 0.000 0.481 188 H N 2.146 121.204 119.070 -0.019 0.000 2.325 188 H HA -0.138 4.418 4.556 0.000 0.000 0.293 188 H C 2.394 177.706 175.328 -0.028 0.000 1.106 188 H CA 2.442 58.477 56.048 -0.021 0.000 1.247 188 H CB -0.788 28.969 29.762 -0.008 0.000 1.359 188 H HN 0.895 nan 8.280 nan 0.000 0.488 189 G N 0.298 109.158 108.800 0.100 0.000 2.404 189 G HA2 -0.263 3.697 3.960 0.000 0.000 0.215 189 G HA3 -0.263 3.697 3.960 0.000 0.000 0.215 189 G C 1.623 176.523 174.900 0.001 0.000 1.174 189 G CA 0.718 45.843 45.100 0.042 0.000 0.780 189 G HN 0.489 nan 8.290 nan 0.000 0.537 190 E N 0.165 120.350 120.200 -0.025 0.000 2.118 190 E HA -0.134 4.216 4.350 0.000 0.000 0.195 190 E C 2.550 179.093 176.600 -0.095 0.000 0.992 190 E CA 1.195 57.558 56.400 -0.061 0.000 0.804 190 E CB -0.079 29.570 29.700 -0.084 0.000 0.741 190 E HN 0.277 nan 8.360 nan 0.000 0.458 191 V N 1.178 121.034 119.914 -0.097 0.000 2.490 191 V HA -0.254 3.866 4.120 0.000 0.000 0.250 191 V C 2.269 178.328 176.094 -0.058 0.000 1.061 191 V CA 1.559 63.793 62.300 -0.110 0.000 1.064 191 V CB -0.413 31.364 31.823 -0.077 0.000 0.670 191 V HN 0.341 nan 8.190 nan 0.000 0.461 192 I N -0.519 120.036 120.570 -0.024 0.000 2.333 192 I HA -0.138 4.032 4.170 0.000 0.000 0.246 192 I C 2.169 178.278 176.117 -0.014 0.000 1.106 192 I CA 1.198 62.493 61.300 -0.009 0.000 1.411 192 I CB -0.429 37.574 38.000 0.006 0.000 1.082 192 I HN 0.178 nan 8.210 nan 0.000 0.420 193 K N 1.312 121.700 120.400 -0.020 0.000 2.574 193 K HA -0.035 4.285 4.320 0.000 0.000 0.193 193 K C 1.017 177.607 176.600 -0.017 0.000 1.035 193 K CA 0.647 56.925 56.287 -0.015 0.000 0.982 193 K CB 0.005 32.497 32.500 -0.015 0.000 0.795 193 K HN 0.431 nan 8.250 nan 0.000 0.491 194 R N -1.274 119.210 120.500 -0.028 0.000 2.539 194 R HA 0.096 4.436 4.340 0.000 0.000 0.342 194 R C 0.570 176.867 176.300 -0.005 0.000 0.941 194 R CA 0.224 56.314 56.100 -0.017 0.000 1.146 194 R CB 1.090 31.360 30.300 -0.050 0.000 1.541 194 R HN 0.147 nan 8.270 nan 0.000 0.525 195 G N 2.293 111.088 108.800 -0.008 0.000 2.341 195 G HA2 -0.288 3.672 3.960 0.000 0.000 0.292 195 G HA3 -0.288 3.672 3.960 0.000 0.000 0.292 195 G C 0.711 175.616 174.900 0.008 0.000 1.021 195 G CA 0.397 45.498 45.100 0.002 0.000 0.905 195 G HN 0.273 nan 8.290 nan 0.000 0.508 196 L N -0.871 120.347 121.223 -0.008 0.000 2.141 196 L HA 0.037 4.377 4.340 0.000 0.000 0.209 196 L C 1.764 178.645 176.870 0.019 0.000 1.094 196 L CA 1.361 56.204 54.840 0.005 0.000 0.763 196 L CB -0.265 41.767 42.059 -0.045 0.000 0.908 196 L HN 0.442 nan 8.230 nan 0.000 0.437 197 K N 1.121 121.528 120.400 0.011 0.000 4.007 197 K HA -0.193 4.127 4.320 0.000 0.000 0.279 197 K C -0.042 176.573 176.600 0.024 0.000 0.919 197 K CA 0.194 56.492 56.287 0.018 0.000 0.800 197 K CB -1.548 30.963 32.500 0.018 0.000 1.572 197 K HN 0.300 nan 8.250 nan 0.000 0.443 201 A N 1.414 124.248 122.820 0.024 0.000 1.908 201 A HA -0.134 4.186 4.320 0.000 0.000 0.218 201 A C 1.843 179.442 177.584 0.025 0.000 1.181 201 A CA 2.674 54.723 52.037 0.020 0.000 0.627 201 A CB -0.628 18.380 19.000 0.013 0.000 0.818 201 A HN 0.642 nan 8.150 nan 0.000 0.445 202 T N 0.172 114.751 114.554 0.042 0.000 2.737 202 T HA 0.020 4.370 4.350 0.000 0.000 0.265 202 T C 2.259 176.982 174.700 0.038 0.000 1.038 202 T CA 1.581 63.715 62.100 0.058 0.000 1.144 202 T CB -0.497 68.446 68.868 0.125 0.000 0.866 202 T HN 0.607 nan 8.240 nan 0.000 0.434 203 A N 1.499 124.343 122.820 0.040 0.000 1.908 203 A HA -0.118 4.202 4.320 0.000 0.000 0.218 203 A C 2.597 180.183 177.584 0.002 0.000 1.181 203 A CA 2.032 54.080 52.037 0.019 0.000 0.627 203 A CB -0.901 18.114 19.000 0.026 0.000 0.818 203 A HN 0.452 nan 8.150 nan 0.000 0.445 204 S N -0.308 115.400 115.700 0.012 0.000 2.368 204 S HA -0.145 4.325 4.470 0.000 0.000 0.225 204 S C 2.047 176.620 174.600 -0.044 0.000 1.030 204 S CA 1.841 60.046 58.200 0.008 0.000 0.999 204 S CB -0.655 62.561 63.200 0.028 0.000 0.844 204 S HN 0.718 nan 8.310 nan 0.000 0.459 205 T N 3.082 117.616 114.554 -0.033 0.000 2.708 205 T HA 0.001 4.351 4.350 0.000 0.000 0.266 205 T C 1.799 176.451 174.700 -0.081 0.000 1.037 205 T CA 1.050 63.119 62.100 -0.051 0.000 1.146 205 T CB -0.547 68.308 68.868 -0.022 0.000 0.865 205 T HN 0.221 nan 8.240 nan 0.000 0.435 206 L N 0.838 122.026 121.223 -0.059 0.000 2.012 206 L HA -0.095 4.245 4.340 0.000 0.000 0.210 206 L C 1.788 178.597 176.870 -0.101 0.000 1.073 206 L CA 0.628 55.428 54.840 -0.066 0.000 0.748 206 L CB -0.716 41.313 42.059 -0.049 0.000 0.891 206 L HN 0.186 nan 8.230 nan 0.000 0.431 210 N N 1.524 120.178 118.700 -0.076 0.000 2.313 210 N HA 0.125 4.865 4.740 0.000 0.000 0.207 210 N C -0.747 174.751 175.510 -0.020 0.000 1.141 210 N CA 0.275 53.301 53.050 -0.039 0.000 0.830 210 N CB 0.377 38.845 38.487 -0.032 0.000 1.008 210 N HN 0.041 nan 8.380 nan 0.000 0.481 211 D N 0.418 120.799 120.400 -0.031 0.000 2.697 211 D HA -0.197 4.443 4.640 0.000 0.000 0.238 211 D C -1.021 175.328 176.300 0.081 0.000 1.152 211 D CA 0.561 54.583 54.000 0.038 0.000 0.666 211 D CB -1.013 39.817 40.800 0.050 0.000 1.037 211 D HN 0.343 nan 8.370 nan 0.000 0.423 212 I N 1.040 121.652 120.570 0.070 0.000 2.339 212 I HA 0.245 4.415 4.170 0.000 0.000 0.290 212 I C 0.679 176.901 176.117 0.175 0.000 0.994 212 I CA -1.013 60.338 61.300 0.085 0.000 1.191 212 I CB 1.169 39.185 38.000 0.027 0.000 1.343 212 I HN -0.024 nan 8.210 nan 0.000 0.458 213 D N 5.818 126.291 120.400 0.122 0.000 2.382 213 D HA 0.339 4.980 4.640 0.000 0.000 0.240 213 D C -0.564 175.755 176.300 0.031 0.000 1.146 213 D CA 0.238 54.292 54.000 0.090 0.000 0.897 213 D CB 0.951 41.804 40.800 0.089 0.000 1.197 213 D HN 0.087 nan 8.370 nan 0.000 0.432 214 L N 1.535 122.773 121.223 0.024 0.000 2.356 214 L HA 0.411 4.751 4.340 0.000 0.000 0.277 214 L C -0.686 176.202 176.870 0.030 0.000 0.996 214 L CA -0.788 54.069 54.840 0.028 0.000 0.822 214 L CB 2.044 44.135 42.059 0.055 0.000 1.256 214 L HN 0.090 nan 8.230 nan 0.000 0.413 215 V N 4.152 124.102 119.914 0.060 0.000 2.407 215 V HA 0.527 4.647 4.120 0.000 0.000 0.291 215 V C -0.420 175.811 176.094 0.227 0.000 1.018 215 V CA -0.780 61.603 62.300 0.138 0.000 0.842 215 V CB 2.047 33.950 31.823 0.133 0.000 0.996 215 V HN 0.387 nan 8.190 nan 0.000 0.426 216 V N 6.859 126.890 119.914 0.195 0.000 2.370 216 V HA 0.694 4.814 4.120 0.000 0.000 0.279 216 V C -0.364 175.873 176.094 0.237 0.000 1.029 216 V CA -0.321 62.062 62.300 0.138 0.000 0.870 216 V CB 0.847 32.722 31.823 0.087 0.000 0.984 216 V HN 0.828 nan 8.190 nan 0.000 0.451 217 F N 2.624 122.598 119.950 0.040 0.000 2.711 217 F HA 0.705 5.232 4.527 0.000 0.000 0.313 217 F C -0.767 175.059 175.800 0.044 0.000 1.141 217 F CA -1.219 56.808 58.000 0.046 0.000 0.941 217 F CB 1.632 40.654 39.000 0.036 0.000 1.349 217 F HN 0.371 nan 8.300 nan 0.000 0.464 221 E N 1.767 122.016 120.200 0.081 0.000 2.200 221 E HA 0.628 4.978 4.350 0.000 0.000 0.283 221 E C -0.143 176.501 176.600 0.074 0.000 1.015 221 E CA -0.327 56.119 56.400 0.077 0.000 0.819 221 E CB 0.994 30.751 29.700 0.096 0.000 1.081 221 E HN 0.265 nan 8.360 nan 0.000 0.397 222 A N 3.538 126.390 122.820 0.053 0.000 2.566 222 A HA 0.390 4.710 4.320 0.000 0.000 0.245 222 A C 1.351 178.964 177.584 0.048 0.000 1.056 222 A CA 0.693 52.756 52.037 0.044 0.000 0.757 222 A CB -0.675 18.345 19.000 0.033 0.000 0.979 222 A HN 1.128 nan 8.150 nan 0.000 0.508 223 G N 2.532 111.359 108.800 0.046 0.000 2.180 223 G HA2 -0.362 3.598 3.960 0.000 0.000 0.263 223 G HA3 -0.362 3.598 3.960 0.000 0.000 0.263 223 G C 0.906 175.834 174.900 0.047 0.000 0.989 223 G CA 1.044 46.173 45.100 0.048 0.000 0.692 223 G HN 0.844 nan 8.290 nan 0.000 0.526 224 N N 0.223 118.960 118.700 0.061 0.000 2.039 224 N HA -0.006 4.734 4.740 0.000 0.000 0.193 224 N C 2.316 177.789 175.510 -0.062 0.000 1.044 224 N CA 1.521 54.602 53.050 0.051 0.000 0.847 224 N CB -0.330 38.248 38.487 0.152 0.000 1.030 224 N HN 0.639 nan 8.380 nan 0.000 0.422 225 I N 0.624 121.192 120.570 -0.004 0.000 2.185 225 I HA -0.381 3.789 4.170 0.000 0.000 0.246 225 I C 2.191 178.187 176.117 -0.201 0.000 1.088 225 I CA 1.610 62.807 61.300 -0.170 0.000 1.347 225 I CB -0.200 37.859 38.000 0.099 0.000 1.041 225 I HN 0.342 nan 8.210 nan 0.000 0.415 226 Q N 0.717 120.471 119.800 -0.077 0.000 2.096 226 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 226 Q C 2.400 178.388 176.000 -0.020 0.000 0.982 226 Q CA 1.839 57.609 55.803 -0.054 0.000 0.850 226 Q CB -0.080 28.710 28.738 0.087 0.000 0.901 226 Q HN 0.515 nan 8.270 nan 0.000 0.422 227 R N -0.684 119.825 120.500 0.015 0.000 2.091 227 R HA -0.142 4.198 4.340 0.000 0.000 0.238 227 R C 2.320 178.583 176.300 -0.061 0.000 1.136 227 R CA 1.565 57.692 56.100 0.045 0.000 0.959 227 R CB -0.343 29.962 30.300 0.010 0.000 0.856 227 R HN 0.173 nan 8.270 nan 0.000 0.437 228 V N 0.471 120.248 119.914 -0.229 0.000 2.287 228 V HA -0.240 3.881 4.120 0.000 0.000 0.248 228 V C 2.319 178.322 176.094 -0.152 0.000 1.053 228 V CA 1.755 63.883 62.300 -0.286 0.000 1.027 228 V CB -0.407 31.020 31.823 -0.661 0.000 0.646 228 V HN 0.151 nan 8.190 nan 0.000 0.447 229 V N -1.014 118.768 119.914 -0.220 0.000 2.490 229 V HA -0.223 3.897 4.120 0.000 0.000 0.250 229 V C 1.922 177.830 176.094 -0.310 0.000 1.061 229 V CA 1.980 64.133 62.300 -0.245 0.000 1.064 229 V CB -0.723 30.819 31.823 -0.469 0.000 0.670 229 V HN 0.533 nan 8.190 nan 0.000 0.461 230 F N -0.155 119.760 119.950 -0.060 0.000 2.732 230 F HA 0.414 4.941 4.527 0.000 0.000 0.303 230 F C 1.837 177.561 175.800 -0.127 0.000 1.110 230 F CA 0.576 58.527 58.000 -0.082 0.000 1.355 230 F CB 0.418 39.379 39.000 -0.064 0.000 1.081 230 F HN 0.281 nan 8.300 nan 0.000 0.565 231 G N 0.202 108.979 108.800 -0.037 0.000 2.234 231 G HA2 -0.307 3.653 3.960 0.000 0.000 0.235 231 G HA3 -0.307 3.653 3.960 0.000 0.000 0.235 231 G C 0.128 174.875 174.900 -0.255 0.000 0.997 231 G CA -0.411 44.584 45.100 -0.175 0.000 0.623 231 G HN 0.299 nan 8.290 nan 0.000 0.514 232 E N 2.513 122.657 120.200 -0.093 0.000 2.603 232 E HA 0.145 4.495 4.350 0.000 0.000 0.242 232 E C 0.551 177.101 176.600 -0.083 0.000 1.083 232 E CA -0.034 56.337 56.400 -0.049 0.000 0.950 232 E CB -0.128 29.584 29.700 0.021 0.000 0.952 232 E HN 0.533 nan 8.360 nan 0.000 0.498 233 H N 3.941 123.016 119.070 0.008 0.000 3.342 233 H HA -0.087 4.469 4.556 0.000 0.000 0.233 233 H C 0.705 176.041 175.328 0.013 0.000 0.967 233 H CA 0.052 56.106 56.048 0.010 0.000 1.404 233 H CB 0.349 30.116 29.762 0.008 0.000 1.560 233 H HN 0.509 nan 8.280 nan 0.000 0.510 234 I N 2.196 122.812 120.570 0.077 0.000 3.971 234 I HA 0.226 4.396 4.170 0.000 0.000 0.303 234 I C 1.358 177.540 176.117 0.108 0.000 1.233 234 I CA 0.615 61.961 61.300 0.077 0.000 1.346 234 I CB 0.553 38.574 38.000 0.035 0.000 1.273 234 I HN 0.526 nan 8.210 nan 0.000 0.448 235 G N -0.469 108.405 108.800 0.122 0.000 3.341 235 G HA2 0.447 4.407 3.960 0.000 0.000 0.177 235 G HA3 0.447 4.407 3.960 0.000 0.000 0.177 235 G C -0.908 174.059 174.900 0.111 0.000 1.236 235 G CA 0.010 45.203 45.100 0.155 0.000 0.888 235 G HN 0.101 nan 8.290 nan 0.000 0.644 236 T N 0.864 115.493 114.554 0.125 0.000 2.809 236 T HA 0.583 4.934 4.350 0.000 0.000 0.284 236 T C -0.821 173.936 174.700 0.096 0.000 0.992 236 T CA -0.140 62.022 62.100 0.102 0.000 0.957 236 T CB 1.531 70.462 68.868 0.104 0.000 0.942 236 T HN 0.304 nan 8.240 nan 0.000 0.439 237 T N 3.099 117.701 114.554 0.080 0.000 2.771 237 T HA 0.519 4.869 4.350 0.000 0.000 0.281 237 T C -0.108 174.591 174.700 -0.002 0.000 0.982 237 T CA -0.489 61.646 62.100 0.059 0.000 0.978 237 T CB 0.931 69.850 68.868 0.085 0.000 0.930 237 T HN 0.324 nan 8.240 nan 0.000 0.447 238 V N 4.059 123.938 119.914 -0.057 0.000 2.417 238 V HA 0.811 4.931 4.120 0.000 0.000 0.291 238 V C 0.111 176.009 176.094 -0.327 0.000 1.024 238 V CA -0.482 61.698 62.300 -0.200 0.000 0.861 238 V CB 1.186 32.878 31.823 -0.218 0.000 0.985 238 V HN 1.100 nan 8.190 nan 0.000 0.436 239 S N 3.151 118.622 115.700 -0.381 0.000 2.661 239 S HA 0.388 4.858 4.470 0.000 0.000 0.268 239 S C -0.711 173.805 174.600 -0.140 0.000 1.162 239 S CA -0.966 57.068 58.200 -0.277 0.000 0.817 239 S CB 1.595 64.786 63.200 -0.015 0.000 1.141 239 S HN 0.461 nan 8.310 nan 0.000 0.477 240 N N 2.191 120.944 118.700 0.089 0.000 3.243 240 N HA 0.172 4.912 4.740 0.000 0.000 0.310 240 N C 0.040 175.580 175.510 0.051 0.000 1.313 240 N CA 0.192 53.310 53.050 0.115 0.000 1.204 240 N CB -0.594 37.987 38.487 0.156 0.000 1.483 240 N HN 0.622 nan 8.380 nan 0.000 0.553 241 K N 0.000 120.409 120.400 0.015 0.000 2.780 241 K HA 0.000 4.320 4.320 0.000 0.000 0.191 241 K CA 0.000 56.295 56.287 0.014 0.000 0.838 241 K CB 0.000 32.511 32.500 0.019 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543